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 3ig0_1_A DATA FIRST_RESID 448 DATA SEQUENCE TDPRKSELYV VEGXXXXXXX XXXXXXMFQA ILPLRGXXXX XXXXXIDRVL DATA SEQUENCE KNTEVQAIIT ALGTGIHDEF DIGKLRYHKI VLMADADVDG QHISTLLLTL DATA SEQUENCE LFRFMRPLIE NGHVFLAQPP LYKLKWQRSD PEFAYSDRER DGLLEAGLKA DATA SEQUENCE GKKINKEDGI QRYKGLGEMD AKELWETTMD PSVRVLRQVT LDDAAAADEL DATA SEQUENCE FSILMGE 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 448 T HA 0.000 nan 4.350 nan 0.000 0.228 448 T C 0.000 174.641 174.700 -0.098 0.000 1.109 448 T CA 0.000 62.112 62.100 0.020 0.000 1.349 448 T CB 0.000 68.794 68.868 -0.124 0.000 0.612 449 D N 1.590 121.953 120.400 -0.062 0.000 2.368 449 D HA 0.181 4.815 4.640 -0.010 0.000 0.240 449 D C -1.498 174.747 176.300 -0.092 0.000 1.169 449 D CA -0.959 52.985 54.000 -0.093 0.000 0.906 449 D CB 1.081 41.844 40.800 -0.061 0.000 1.187 449 D HN 0.055 nan 8.370 nan 0.000 0.435 450 P HA -0.242 nan 4.420 nan 0.000 0.219 450 P C 1.528 178.825 177.300 -0.005 0.000 1.161 450 P CA 1.522 64.551 63.100 -0.117 0.000 0.909 450 P CB 0.058 31.694 31.700 -0.107 0.000 0.793 451 R N -0.450 120.035 120.500 -0.025 0.000 2.117 451 R HA -0.122 4.212 4.340 -0.010 0.000 0.243 451 R C 1.259 177.526 176.300 -0.055 0.000 1.143 451 R CA 1.318 57.370 56.100 -0.079 0.000 0.968 451 R CB -0.564 29.671 30.300 -0.109 0.000 0.863 451 R HN 0.210 nan 8.270 nan 0.000 0.444 452 K N 0.038 120.445 120.400 0.012 0.000 2.437 452 K HA 0.207 4.521 4.320 -0.010 0.000 0.205 452 K C -0.054 176.645 176.600 0.164 0.000 1.026 452 K CA 0.038 56.367 56.287 0.070 0.000 1.153 452 K CB 0.904 33.440 32.500 0.060 0.000 0.863 452 K HN -0.100 nan 8.250 nan 0.000 0.502 453 S N 0.961 116.775 115.700 0.190 0.000 2.532 453 S HA 0.440 4.905 4.470 -0.010 0.000 0.301 453 S C -0.483 174.385 174.600 0.447 0.000 1.083 453 S CA -0.771 57.620 58.200 0.319 0.000 1.025 453 S CB 2.224 65.506 63.200 0.136 0.000 1.056 453 S HN 0.099 nan 8.310 nan 0.000 0.494 454 E N 0.847 121.363 120.200 0.527 0.000 2.317 454 E HA 0.518 4.862 4.350 -0.010 0.000 0.270 454 E C -1.611 175.162 176.600 0.287 0.000 0.885 454 E CA -0.881 55.758 56.400 0.399 0.000 0.760 454 E CB 2.269 32.154 29.700 0.308 0.000 1.227 454 E HN 0.283 nan 8.360 nan 0.000 0.434 455 L N 2.492 123.706 121.223 -0.015 0.000 2.319 455 L HA 0.405 4.740 4.340 -0.010 0.000 0.281 455 L C -1.845 174.989 176.870 -0.061 0.000 1.005 455 L CA -0.416 54.256 54.840 -0.279 0.000 0.828 455 L CB 0.571 42.175 42.059 -0.759 0.000 1.227 455 L HN 0.491 nan 8.230 nan 0.000 0.415 456 Y N 4.020 124.268 120.300 -0.085 0.000 2.326 456 Y HA 0.559 5.118 4.550 0.015 0.000 0.337 456 Y C -0.106 175.769 175.900 -0.040 0.000 1.023 456 Y CA -0.549 57.527 58.100 -0.040 0.000 1.143 456 Y CB 1.846 40.294 38.460 -0.019 0.000 1.183 456 Y HN 0.325 nan 8.280 nan 0.000 0.485 457 V N 6.125 126.067 119.914 0.046 0.000 2.334 457 V HA 0.348 4.462 4.120 -0.010 0.000 0.281 457 V C -0.563 175.569 176.094 0.062 0.000 1.016 457 V CA -0.709 61.614 62.300 0.039 0.000 0.832 457 V CB 1.248 33.074 31.823 0.005 0.000 0.999 457 V HN 0.534 nan 8.190 nan 0.000 0.439 458 V N 3.859 123.817 119.914 0.075 0.000 2.715 458 V HA 0.598 4.712 4.120 -0.010 0.000 0.310 458 V C 0.123 176.244 176.094 0.045 0.000 1.054 458 V CA -0.606 61.736 62.300 0.070 0.000 0.928 458 V CB 1.824 33.698 31.823 0.085 0.000 1.007 458 V HN 0.971 nan 8.190 nan 0.000 0.437 459 E N 3.258 123.481 120.200 0.037 0.000 2.529 459 E HA 0.339 4.684 4.350 -0.010 0.000 0.259 459 E C 0.309 176.924 176.600 0.025 0.000 0.966 459 E CA 0.743 57.161 56.400 0.030 0.000 0.937 459 E CB 0.563 30.276 29.700 0.022 0.000 0.923 459 E HN 1.056 nan 8.360 nan 0.000 0.468 475 F N 4.364 124.383 119.950 0.114 0.000 2.504 475 F HA 0.473 5.011 4.527 0.018 0.000 0.369 475 F C -0.097 175.813 175.800 0.183 0.000 1.082 475 F CA 0.712 58.789 58.000 0.129 0.000 1.216 475 F CB 0.666 39.735 39.000 0.115 0.000 1.108 475 F HN 0.566 nan 8.300 nan 0.000 0.554 476 Q N 6.037 125.791 119.800 -0.076 0.000 2.413 476 Q HA 0.545 4.879 4.340 -0.010 0.000 0.258 476 Q C -0.420 175.639 176.000 0.099 0.000 1.037 476 Q CA -0.887 54.986 55.803 0.115 0.000 0.764 476 Q CB 1.490 30.252 28.738 0.040 0.000 1.217 476 Q HN 0.771 nan 8.270 nan 0.000 0.490 477 A N 3.605 126.657 122.820 0.386 0.000 2.351 477 A HA 0.671 4.986 4.320 -0.010 0.000 0.257 477 A C -0.268 177.397 177.584 0.135 0.000 1.087 477 A CA -0.172 52.058 52.037 0.323 0.000 0.798 477 A CB 0.507 19.681 19.000 0.289 0.000 1.033 477 A HN 0.759 nan 8.150 nan 0.000 0.488 478 I N 1.260 121.890 120.570 0.100 0.000 2.571 478 I HA 0.374 4.539 4.170 -0.010 0.000 0.289 478 I C -1.035 175.116 176.117 0.057 0.000 1.115 478 I CA -0.088 61.259 61.300 0.079 0.000 1.045 478 I CB 1.786 39.814 38.000 0.048 0.000 1.238 478 I HN 0.463 nan 8.210 nan 0.000 0.424 479 L N 7.141 128.392 121.223 0.048 0.000 2.388 479 L HA 0.659 4.993 4.340 -0.010 0.000 0.264 479 L C -2.553 174.340 176.870 0.039 0.000 0.998 479 L CA -1.609 53.253 54.840 0.037 0.000 0.817 479 L CB 3.157 45.229 42.059 0.021 0.000 1.338 479 L HN 0.293 nan 8.230 nan 0.000 0.414 480 P HA 0.422 nan 4.420 nan 0.000 0.283 480 P C -1.488 175.832 177.300 0.034 0.000 1.271 480 P CA -0.662 62.459 63.100 0.035 0.000 0.841 480 P CB 2.441 34.159 31.700 0.030 0.000 1.122 481 L N 1.259 122.503 121.223 0.035 0.000 2.568 481 L HA 0.420 4.755 4.340 -0.010 0.000 0.262 481 L C -0.451 176.443 176.870 0.039 0.000 0.980 481 L CA -0.524 54.338 54.840 0.037 0.000 0.882 481 L CB 1.081 43.163 42.059 0.038 0.000 1.198 481 L HN 0.221 nan 8.230 nan 0.000 0.425 482 R N 2.466 122.989 120.500 0.038 0.000 2.389 482 R HA 0.679 5.013 4.340 -0.010 0.000 0.295 482 R C 0.487 176.816 176.300 0.048 0.000 1.075 482 R CA 0.319 56.442 56.100 0.038 0.000 1.005 482 R CB 1.041 31.360 30.300 0.033 0.000 0.987 482 R HN 0.796 nan 8.270 nan 0.000 0.452 494 D N 0.226 120.690 120.400 0.105 0.000 2.324 494 D HA 0.081 4.715 4.640 -0.010 0.000 0.212 494 D C 2.022 178.346 176.300 0.040 0.000 0.984 494 D CA 0.218 54.253 54.000 0.057 0.000 0.885 494 D CB 0.145 40.974 40.800 0.049 0.000 0.996 494 D HN 0.013 nan 8.370 nan 0.000 0.505 495 R N 1.014 121.547 120.500 0.054 0.000 2.161 495 R HA 0.056 4.391 4.340 -0.010 0.000 0.213 495 R C 1.788 178.116 176.300 0.046 0.000 1.055 495 R CA 0.352 56.477 56.100 0.042 0.000 0.996 495 R CB -0.141 30.185 30.300 0.043 0.000 0.901 495 R HN 0.137 nan 8.270 nan 0.000 0.456 496 V N 1.413 121.368 119.914 0.067 0.000 2.407 496 V HA -0.246 3.868 4.120 -0.010 0.000 0.248 496 V C 2.274 178.396 176.094 0.047 0.000 1.055 496 V CA 1.273 63.614 62.300 0.068 0.000 1.049 496 V CB -0.437 31.442 31.823 0.094 0.000 0.662 496 V HN 0.200 nan 8.190 nan 0.000 0.455 497 L N -0.257 120.986 121.223 0.034 0.000 2.353 497 L HA -0.078 4.256 4.340 -0.010 0.000 0.220 497 L C 2.200 179.070 176.870 -0.000 0.000 1.133 497 L CA 1.719 56.560 54.840 0.003 0.000 0.798 497 L CB -0.460 41.567 42.059 -0.053 0.000 0.922 497 L HN 0.204 nan 8.230 nan 0.000 0.445 498 K N -0.766 119.639 120.400 0.009 0.000 2.379 498 K HA 0.083 4.397 4.320 -0.010 0.000 0.194 498 K C 0.579 177.189 176.600 0.015 0.000 1.031 498 K CA -0.115 56.177 56.287 0.008 0.000 1.037 498 K CB -0.401 32.103 32.500 0.008 0.000 0.824 498 K HN 0.341 nan 8.250 nan 0.000 0.516 499 N N 2.573 121.287 118.700 0.023 0.000 2.468 499 N HA -0.064 4.670 4.740 -0.010 0.000 0.265 499 N C 0.893 176.417 175.510 0.024 0.000 1.199 499 N CA 0.500 53.566 53.050 0.026 0.000 0.928 499 N CB 1.181 39.688 38.487 0.034 0.000 1.059 499 N HN 0.100 nan 8.380 nan 0.000 0.467 500 T N 1.491 116.058 114.554 0.022 0.000 2.759 500 T HA -0.181 4.164 4.350 -0.010 0.000 0.269 500 T C 1.328 176.043 174.700 0.025 0.000 1.042 500 T CA 1.292 63.405 62.100 0.021 0.000 1.140 500 T CB -0.167 68.712 68.868 0.019 0.000 0.864 500 T HN 0.624 nan 8.240 nan 0.000 0.455 501 E N 0.498 120.714 120.200 0.028 0.000 2.077 501 E HA -0.056 4.288 4.350 -0.010 0.000 0.193 501 E C 2.397 179.016 176.600 0.032 0.000 0.989 501 E CA 1.099 57.517 56.400 0.030 0.000 0.800 501 E CB -0.222 29.497 29.700 0.031 0.000 0.746 501 E HN 0.370 nan 8.360 nan 0.000 0.452 502 V N 1.369 121.303 119.914 0.033 0.000 2.358 502 V HA -0.270 3.845 4.120 -0.010 0.000 0.246 502 V C 2.215 178.330 176.094 0.034 0.000 1.047 502 V CA 1.732 64.053 62.300 0.036 0.000 1.035 502 V CB -0.453 31.393 31.823 0.039 0.000 0.658 502 V HN 0.264 nan 8.190 nan 0.000 0.452 503 Q N -0.078 119.739 119.800 0.028 0.000 2.124 503 Q HA -0.189 4.145 4.340 -0.010 0.000 0.202 503 Q C 2.423 178.442 176.000 0.030 0.000 0.977 503 Q CA 1.770 57.588 55.803 0.025 0.000 0.850 503 Q CB -0.433 28.316 28.738 0.018 0.000 0.901 503 Q HN 0.675 nan 8.270 nan 0.000 0.429 504 A N 1.002 123.841 122.820 0.031 0.000 1.877 504 A HA -0.184 4.130 4.320 -0.010 0.000 0.216 504 A C 2.061 179.670 177.584 0.041 0.000 1.186 504 A CA 1.227 53.285 52.037 0.036 0.000 0.620 504 A CB -0.627 18.394 19.000 0.034 0.000 0.822 504 A HN 0.293 nan 8.150 nan 0.000 0.443 505 I N -0.461 120.130 120.570 0.036 0.000 2.179 505 I HA -0.263 3.901 4.170 -0.010 0.000 0.242 505 I C 2.328 178.476 176.117 0.052 0.000 1.088 505 I CA 1.417 62.737 61.300 0.033 0.000 1.357 505 I CB -0.305 37.711 38.000 0.028 0.000 1.051 505 I HN 0.297 nan 8.210 nan 0.000 0.409 506 I N 0.137 120.740 120.570 0.056 0.000 2.226 506 I HA -0.284 3.880 4.170 -0.010 0.000 0.245 506 I C 2.515 178.671 176.117 0.066 0.000 1.100 506 I CA 1.594 62.935 61.300 0.069 0.000 1.374 506 I CB -0.513 37.524 38.000 0.062 0.000 1.057 506 I HN 0.247 nan 8.210 nan 0.000 0.413 507 T N 0.675 115.260 114.554 0.053 0.000 2.708 507 T HA -0.151 4.193 4.350 -0.010 0.000 0.266 507 T C 2.079 176.821 174.700 0.071 0.000 1.037 507 T CA 1.390 63.519 62.100 0.047 0.000 1.146 507 T CB -0.386 68.503 68.868 0.035 0.000 0.865 507 T HN 0.468 nan 8.240 nan 0.000 0.435 508 A N 1.410 124.287 122.820 0.096 0.000 1.908 508 A HA -0.045 4.269 4.320 -0.010 0.000 0.218 508 A C 2.292 180.034 177.584 0.264 0.000 1.181 508 A CA 1.318 53.460 52.037 0.175 0.000 0.627 508 A CB -0.975 18.115 19.000 0.150 0.000 0.818 508 A HN 0.494 nan 8.150 nan 0.000 0.445 509 L N -1.420 119.919 121.223 0.193 0.000 2.127 509 L HA -0.075 4.259 4.340 -0.010 0.000 0.211 509 L C 2.118 179.045 176.870 0.095 0.000 1.089 509 L CA 1.004 55.968 54.840 0.207 0.000 0.757 509 L CB -0.609 41.538 42.059 0.146 0.000 0.899 509 L HN 0.640 nan 8.230 nan 0.000 0.434 510 G N -0.738 108.089 108.800 0.046 0.000 2.184 510 G HA2 -0.370 3.584 3.960 -0.010 0.000 0.264 510 G HA3 -0.370 3.584 3.960 -0.010 0.000 0.264 510 G C 0.982 175.831 174.900 -0.085 0.000 0.975 510 G CA 0.842 45.928 45.100 -0.023 0.000 0.642 510 G HN 0.407 nan 8.290 nan 0.000 0.536 511 T N -1.618 112.868 114.554 -0.114 0.000 3.043 511 T HA 0.464 4.808 4.350 -0.010 0.000 0.263 511 T C 2.049 176.617 174.700 -0.220 0.000 1.094 511 T CA 1.436 63.357 62.100 -0.298 0.000 1.127 511 T CB 0.317 68.858 68.868 -0.545 0.000 0.905 511 T HN 2.408 nan 8.240 nan 0.000 0.490 512 G N 0.782 109.553 108.800 -0.048 0.000 2.757 512 G HA2 0.108 4.063 3.960 -0.010 0.000 0.638 512 G HA3 0.108 4.063 3.960 -0.010 0.000 0.638 512 G C -1.116 173.875 174.900 0.153 0.000 1.344 512 G CA -0.434 44.678 45.100 0.020 0.000 0.855 512 G HN 0.520 nan 8.290 nan 0.000 0.537 513 I N 0.039 120.705 120.570 0.159 0.000 2.892 513 I HA 0.675 4.839 4.170 -0.010 0.000 0.306 513 I C 1.128 177.408 176.117 0.273 0.000 1.078 513 I CA 0.483 61.920 61.300 0.228 0.000 1.032 513 I CB 1.759 39.809 38.000 0.083 0.000 1.229 513 I HN 1.195 nan 8.210 nan 0.000 0.435 514 H N 2.029 121.205 119.070 0.177 0.000 1.452 514 H HA -0.343 4.207 4.556 -0.010 0.000 0.090 514 H C 0.463 175.865 175.328 0.123 0.000 0.942 514 H CA 1.933 58.067 56.048 0.143 0.000 1.901 514 H CB -0.440 29.373 29.762 0.084 0.000 2.257 514 H HN 0.721 nan 8.280 nan 0.000 0.961 515 D N 0.709 121.070 120.400 -0.065 0.000 2.144 515 D HA -0.100 4.534 4.640 -0.010 0.000 0.200 515 D C 1.910 178.226 176.300 0.027 0.000 0.978 515 D CA 1.508 55.437 54.000 -0.117 0.000 0.833 515 D CB -0.321 40.297 40.800 -0.303 0.000 0.961 515 D HN 0.421 nan 8.370 nan 0.000 0.470 516 E N 0.356 120.581 120.200 0.042 0.000 2.478 516 E HA -0.081 4.263 4.350 -0.010 0.000 0.198 516 E C 0.586 177.238 176.600 0.088 0.000 1.046 516 E CA -0.286 56.141 56.400 0.044 0.000 0.870 516 E CB -0.502 29.208 29.700 0.016 0.000 0.818 516 E HN 0.277 nan 8.360 nan 0.000 0.527 517 F N 2.902 122.869 119.950 0.029 0.000 2.593 517 F HA -0.072 4.448 4.527 -0.012 0.000 0.393 517 F C 0.094 175.907 175.800 0.022 0.000 1.037 517 F CA 0.173 58.195 58.000 0.037 0.000 1.195 517 F CB 0.394 39.431 39.000 0.062 0.000 1.034 517 F HN -0.274 nan 8.300 nan 0.000 0.552 518 D N 6.621 126.639 120.400 -0.637 0.000 2.473 518 D HA 0.126 4.760 4.640 -0.010 0.000 0.253 518 D C 0.636 176.564 176.300 -0.621 0.000 1.233 518 D CA -0.489 53.256 54.000 -0.425 0.000 0.908 518 D CB 0.791 41.462 40.800 -0.215 0.000 1.170 518 D HN 0.464 nan 8.370 nan 0.000 0.558 519 I N 3.452 123.760 120.570 -0.437 0.000 2.423 519 I HA -0.008 4.157 4.170 -0.010 0.000 0.254 519 I C 2.027 178.053 176.117 -0.152 0.000 1.151 519 I CA 1.641 62.801 61.300 -0.232 0.000 1.421 519 I CB -0.351 37.720 38.000 0.119 0.000 1.079 519 I HN 0.589 nan 8.210 nan 0.000 0.431 520 G N -0.292 108.436 108.800 -0.120 0.000 2.470 520 G HA2 -0.249 3.705 3.960 -0.010 0.000 0.220 520 G HA3 -0.249 3.705 3.960 -0.010 0.000 0.220 520 G C 1.643 176.477 174.900 -0.110 0.000 1.121 520 G CA 0.539 45.589 45.100 -0.083 0.000 0.766 520 G HN 0.410 nan 8.290 nan 0.000 0.553 521 K N -0.553 119.750 120.400 -0.162 0.000 2.387 521 K HA 0.257 4.572 4.320 -0.010 0.000 0.198 521 K C 0.229 176.737 176.600 -0.155 0.000 1.022 521 K CA -0.614 55.583 56.287 -0.150 0.000 1.128 521 K CB 0.317 32.726 32.500 -0.152 0.000 0.853 521 K HN 0.219 nan 8.250 nan 0.000 0.523 522 L N 1.768 122.892 121.223 -0.166 0.000 2.584 522 L HA -0.048 4.286 4.340 -0.010 0.000 0.272 522 L C 0.954 177.743 176.870 -0.135 0.000 1.195 522 L CA 0.671 55.428 54.840 -0.139 0.000 0.920 522 L CB 0.450 42.410 42.059 -0.164 0.000 1.173 522 L HN 0.067 nan 8.230 nan 0.000 0.489 523 R N 3.736 124.150 120.500 -0.143 0.000 2.210 523 R HA 0.068 4.403 4.340 -0.010 0.000 0.203 523 R C -0.670 175.275 176.300 -0.591 0.000 1.010 523 R CA 0.546 56.424 56.100 -0.371 0.000 1.008 523 R CB 0.081 30.098 30.300 -0.471 0.000 0.923 523 R HN 0.592 nan 8.270 nan 0.000 0.469 524 Y N -0.778 119.519 120.300 -0.005 0.000 2.350 524 Y HA 0.203 4.754 4.550 0.001 0.000 0.338 524 Y C 1.252 177.190 175.900 0.064 0.000 0.961 524 Y CA -0.736 57.395 58.100 0.052 0.000 1.100 524 Y CB 1.278 39.779 38.460 0.068 0.000 1.179 524 Y HN 0.003 nan 8.280 nan 0.000 0.454 525 H N 2.448 121.617 119.070 0.165 0.000 2.423 525 H HA 0.073 4.621 4.556 -0.013 0.000 0.297 525 H C -0.289 175.240 175.328 0.334 0.000 1.075 525 H CA 1.210 57.382 56.048 0.207 0.000 1.342 525 H CB 0.571 30.438 29.762 0.175 0.000 1.395 525 H HN 0.502 nan 8.280 nan 0.000 0.530 526 K N 0.707 121.221 120.400 0.189 0.000 2.422 526 K HA 0.406 4.720 4.320 -0.010 0.000 0.251 526 K C -1.289 175.391 176.600 0.134 0.000 0.933 526 K CA -0.704 55.654 56.287 0.119 0.000 0.798 526 K CB 2.580 35.055 32.500 -0.042 0.000 1.238 526 K HN 0.030 nan 8.250 nan 0.000 0.428 527 I N 2.829 123.487 120.570 0.145 0.000 2.410 527 I HA 0.250 4.415 4.170 -0.010 0.000 0.286 527 I C -0.840 175.268 176.117 -0.016 0.000 1.009 527 I CA -0.927 60.395 61.300 0.038 0.000 1.111 527 I CB 1.863 39.903 38.000 0.068 0.000 1.262 527 I HN 0.117 nan 8.210 nan 0.000 0.443 528 V N 7.061 126.831 119.914 -0.240 0.000 2.384 528 V HA 0.428 4.542 4.120 -0.010 0.000 0.287 528 V C 0.048 175.971 176.094 -0.286 0.000 1.020 528 V CA -0.641 61.431 62.300 -0.380 0.000 0.850 528 V CB 1.628 32.846 31.823 -1.009 0.000 0.987 528 V HN 0.462 nan 8.190 nan 0.000 0.436 529 L N 5.508 126.654 121.223 -0.127 0.000 2.276 529 L HA 0.642 4.976 4.340 -0.010 0.000 0.286 529 L C -0.271 176.580 176.870 -0.031 0.000 1.061 529 L CA -0.141 54.664 54.840 -0.057 0.000 0.807 529 L CB 1.316 43.361 42.059 -0.023 0.000 1.177 529 L HN 0.636 nan 8.230 nan 0.000 0.429 530 M N 3.776 123.385 119.600 0.015 0.000 2.151 530 M HA 0.725 5.200 4.480 -0.010 0.000 0.290 530 M C -1.212 175.110 176.300 0.037 0.000 0.965 530 M CA -0.157 55.170 55.300 0.046 0.000 0.930 530 M CB 1.860 34.531 32.600 0.118 0.000 1.560 530 M HN 0.773 nan 8.290 nan 0.000 0.438 531 A N 2.962 125.796 122.820 0.024 0.000 2.593 531 A HA 0.703 5.017 4.320 -0.010 0.000 0.290 531 A C -1.611 175.976 177.584 0.005 0.000 1.126 531 A CA -0.862 51.185 52.037 0.016 0.000 0.695 531 A CB 1.268 20.279 19.000 0.019 0.000 1.290 531 A HN 0.676 nan 8.150 nan 0.000 0.414 532 D N 0.746 121.144 120.400 -0.003 0.000 2.382 532 D HA 0.392 5.026 4.640 -0.010 0.000 0.240 532 D C 1.175 177.467 176.300 -0.012 0.000 1.146 532 D CA 0.828 54.821 54.000 -0.012 0.000 0.897 532 D CB 1.295 42.085 40.800 -0.016 0.000 1.197 532 D HN 0.641 nan 8.370 nan 0.000 0.432 533 A N 1.920 124.732 122.820 -0.013 0.000 2.235 533 A HA -0.035 4.280 4.320 -0.010 0.000 0.208 533 A C 0.566 178.134 177.584 -0.026 0.000 1.172 533 A CA 0.214 52.243 52.037 -0.013 0.000 0.786 533 A CB -0.393 18.602 19.000 -0.007 0.000 0.804 533 A HN 0.582 nan 8.150 nan 0.000 0.479 534 D N -1.489 118.889 120.400 -0.036 0.000 2.451 534 D HA 0.236 4.870 4.640 -0.010 0.000 0.259 534 D C 1.248 177.491 176.300 -0.095 0.000 1.201 534 D CA -0.348 53.619 54.000 -0.055 0.000 1.028 534 D CB 0.294 41.064 40.800 -0.050 0.000 1.095 534 D HN -0.136 nan 8.370 nan 0.000 0.539 535 V N 0.794 120.625 119.914 -0.139 0.000 2.282 535 V HA -0.311 3.803 4.120 -0.010 0.000 0.249 535 V C 1.700 177.553 176.094 -0.401 0.000 1.057 535 V CA 2.575 64.707 62.300 -0.281 0.000 1.032 535 V CB -0.858 30.792 31.823 -0.288 0.000 0.645 535 V HN 0.562 nan 8.190 nan 0.000 0.447 536 D N 0.780 121.040 120.400 -0.234 0.000 2.123 536 D HA -0.141 4.493 4.640 -0.010 0.000 0.196 536 D C 2.144 178.414 176.300 -0.050 0.000 0.992 536 D CA 1.617 55.541 54.000 -0.127 0.000 0.833 536 D CB -0.831 39.941 40.800 -0.047 0.000 0.954 536 D HN 0.491 nan 8.370 nan 0.000 0.455 537 G N 0.315 109.085 108.800 -0.050 0.000 2.394 537 G HA2 -0.259 3.695 3.960 -0.010 0.000 0.215 537 G HA3 -0.259 3.695 3.960 -0.010 0.000 0.215 537 G C 1.579 176.484 174.900 0.009 0.000 1.165 537 G CA 0.383 45.477 45.100 -0.009 0.000 0.784 537 G HN 0.263 nan 8.290 nan 0.000 0.535 538 Q N -0.487 119.299 119.800 -0.023 0.000 2.084 538 Q HA -0.137 4.197 4.340 -0.010 0.000 0.202 538 Q C 2.413 178.490 176.000 0.128 0.000 0.978 538 Q CA 1.312 57.128 55.803 0.021 0.000 0.844 538 Q CB -0.188 28.541 28.738 -0.015 0.000 0.898 538 Q HN 0.474 nan 8.270 nan 0.000 0.426 539 H N 0.603 119.688 119.070 0.026 0.000 2.289 539 H HA -0.165 4.384 4.556 -0.011 0.000 0.296 539 H C 2.089 177.453 175.328 0.060 0.000 1.091 539 H CA 1.634 57.708 56.048 0.043 0.000 1.274 539 H CB -0.599 29.183 29.762 0.034 0.000 1.364 539 H HN 0.458 nan 8.280 nan 0.000 0.490 540 I N -1.015 119.661 120.570 0.177 0.000 2.252 540 I HA -0.198 3.967 4.170 -0.010 0.000 0.245 540 I C 2.481 178.646 176.117 0.080 0.000 1.102 540 I CA 1.952 63.318 61.300 0.111 0.000 1.385 540 I CB -0.390 37.659 38.000 0.081 0.000 1.064 540 I HN 0.173 nan 8.210 nan 0.000 0.414 541 S N 0.666 116.407 115.700 0.068 0.000 2.399 541 S HA -0.180 4.285 4.470 -0.010 0.000 0.231 541 S C 1.924 176.548 174.600 0.039 0.000 1.022 541 S CA 2.089 60.313 58.200 0.040 0.000 0.983 541 S CB -0.922 62.295 63.200 0.028 0.000 0.803 541 S HN 0.646 nan 8.310 nan 0.000 0.480 542 T N 2.530 117.131 114.554 0.079 0.000 2.701 542 T HA 0.018 4.362 4.350 -0.010 0.000 0.263 542 T C 1.690 176.433 174.700 0.072 0.000 1.040 542 T CA 1.425 63.577 62.100 0.088 0.000 1.147 542 T CB -0.590 68.371 68.868 0.155 0.000 0.865 542 T HN 0.400 nan 8.240 nan 0.000 0.426 543 L N 0.977 122.265 121.223 0.108 0.000 2.079 543 L HA 0.015 4.349 4.340 -0.010 0.000 0.210 543 L C 2.083 178.917 176.870 -0.059 0.000 1.081 543 L CA 1.552 56.415 54.840 0.039 0.000 0.752 543 L CB -0.795 41.336 42.059 0.119 0.000 0.896 543 L HN 0.133 nan 8.230 nan 0.000 0.433 544 L N -0.828 120.389 121.223 -0.009 0.000 2.056 544 L HA -0.117 4.217 4.340 -0.010 0.000 0.207 544 L C 2.352 179.202 176.870 -0.035 0.000 1.078 544 L CA 1.685 56.517 54.840 -0.013 0.000 0.749 544 L CB -0.739 41.324 42.059 0.007 0.000 0.901 544 L HN 0.287 nan 8.230 nan 0.000 0.433 545 L N -0.963 120.235 121.223 -0.041 0.000 2.131 545 L HA -0.217 4.117 4.340 -0.010 0.000 0.210 545 L C 2.500 179.325 176.870 -0.076 0.000 1.092 545 L CA 1.821 56.629 54.840 -0.054 0.000 0.759 545 L CB -0.930 41.089 42.059 -0.066 0.000 0.903 545 L HN 0.484 nan 8.230 nan 0.000 0.435 546 T N -1.620 112.847 114.554 -0.144 0.000 2.857 546 T HA -0.130 4.214 4.350 -0.010 0.000 0.266 546 T C 1.905 176.463 174.700 -0.235 0.000 1.048 546 T CA 0.513 62.486 62.100 -0.211 0.000 1.139 546 T CB -0.023 68.611 68.868 -0.389 0.000 0.874 546 T HN 0.028 nan 8.240 nan 0.000 0.455 547 L N 0.999 122.103 121.223 -0.198 0.000 2.046 547 L HA 0.167 4.501 4.340 -0.010 0.000 0.208 547 L C 2.565 179.395 176.870 -0.066 0.000 1.077 547 L CA 1.456 56.239 54.840 -0.095 0.000 0.747 547 L CB -1.077 40.996 42.059 0.025 0.000 0.896 547 L HN 0.378 nan 8.230 nan 0.000 0.432 548 L N -2.507 118.698 121.223 -0.031 0.000 2.056 548 L HA -0.247 4.087 4.340 -0.010 0.000 0.207 548 L C 2.460 179.296 176.870 -0.057 0.000 1.078 548 L CA 1.167 56.002 54.840 -0.008 0.000 0.749 548 L CB -0.669 41.400 42.059 0.018 0.000 0.901 548 L HN 0.194 nan 8.230 nan 0.000 0.433 549 F N 0.845 120.663 119.950 -0.219 0.000 2.186 549 F HA -0.150 4.370 4.527 -0.011 0.000 0.299 549 F C 2.625 178.224 175.800 -0.336 0.000 1.090 549 F CA 1.431 59.287 58.000 -0.241 0.000 1.307 549 F CB -0.098 38.774 39.000 -0.213 0.000 1.019 549 F HN -0.127 nan 8.300 nan 0.000 0.489 550 R N -1.475 118.739 120.500 -0.477 0.000 2.140 550 R HA 0.041 4.375 4.340 -0.010 0.000 0.213 550 R C 1.272 177.011 176.300 -0.934 0.000 1.059 550 R CA 1.317 56.886 56.100 -0.884 0.000 1.000 550 R CB -0.196 29.345 30.300 -1.266 0.000 0.910 550 R HN 0.339 nan 8.270 nan 0.000 0.455 551 F N -1.617 118.218 119.950 -0.192 0.000 2.767 551 F HA 0.340 4.860 4.527 -0.012 0.000 0.323 551 F C 0.918 176.627 175.800 -0.153 0.000 1.091 551 F CA -0.230 57.680 58.000 -0.151 0.000 1.192 551 F CB 0.776 39.737 39.000 -0.064 0.000 1.056 551 F HN -0.215 nan 8.300 nan 0.000 0.571 552 M N -0.145 119.378 119.600 -0.128 0.000 3.859 552 M HA 0.215 4.690 4.480 -0.010 0.000 0.494 552 M C 1.262 177.304 176.300 -0.430 0.000 1.804 552 M CA -0.003 55.106 55.300 -0.317 0.000 0.670 552 M CB 0.703 33.359 32.600 0.094 0.000 1.466 552 M HN -0.054 nan 8.290 nan 0.000 0.548 553 R N 1.870 122.103 120.500 -0.446 0.000 2.133 553 R HA -0.150 4.185 4.340 -0.010 0.000 0.247 553 R C -1.084 175.062 176.300 -0.257 0.000 1.151 553 R CA 2.147 58.043 56.100 -0.340 0.000 0.971 553 R CB -0.691 29.359 30.300 -0.417 0.000 0.866 553 R HN 0.200 nan 8.270 nan 0.000 0.447 554 P HA -0.116 nan 4.420 nan 0.000 0.222 554 P C 0.851 178.203 177.300 0.087 0.000 1.147 554 P CA 1.017 64.054 63.100 -0.104 0.000 0.790 554 P CB -0.024 31.659 31.700 -0.027 0.000 0.780 555 L N -1.588 119.699 121.223 0.108 0.000 2.083 555 L HA -0.167 4.167 4.340 -0.010 0.000 0.209 555 L C 2.224 179.188 176.870 0.157 0.000 1.083 555 L CA 1.464 56.457 54.840 0.256 0.000 0.752 555 L CB -0.696 41.486 42.059 0.205 0.000 0.899 555 L HN -0.000 nan 8.230 nan 0.000 0.433 556 I N -0.174 120.420 120.570 0.040 0.000 2.206 556 I HA -0.224 3.940 4.170 -0.010 0.000 0.239 556 I C 2.465 178.558 176.117 -0.041 0.000 1.078 556 I CA 1.075 62.367 61.300 -0.013 0.000 1.367 556 I CB -0.302 37.703 38.000 0.008 0.000 1.078 556 I HN 0.218 nan 8.210 nan 0.000 0.413 557 E N 0.955 121.139 120.200 -0.026 0.000 2.171 557 E HA -0.234 4.110 4.350 -0.010 0.000 0.197 557 E C 1.239 177.810 176.600 -0.047 0.000 0.997 557 E CA 1.355 57.734 56.400 -0.035 0.000 0.810 557 E CB -0.478 29.203 29.700 -0.031 0.000 0.738 557 E HN 0.449 nan 8.360 nan 0.000 0.467 558 N N 0.036 118.718 118.700 -0.029 0.000 2.461 558 N HA 0.060 4.795 4.740 -0.010 0.000 0.188 558 N C 0.593 175.919 175.510 -0.306 0.000 1.134 558 N CA 0.890 53.882 53.050 -0.096 0.000 0.878 558 N CB 0.859 39.372 38.487 0.043 0.000 0.972 558 N HN 0.345 nan 8.380 nan 0.000 0.456 559 G N 0.146 108.795 108.800 -0.253 0.000 2.225 559 G HA2 -0.307 3.648 3.960 -0.010 0.000 0.264 559 G HA3 -0.307 3.648 3.960 -0.010 0.000 0.264 559 G C 0.356 175.029 174.900 -0.378 0.000 1.060 559 G CA 0.372 45.275 45.100 -0.327 0.000 0.833 559 G HN 0.558 nan 8.290 nan 0.000 0.498 560 H N -1.659 117.361 119.070 -0.084 0.000 2.562 560 H HA 0.349 4.899 4.556 -0.010 0.000 0.267 560 H C 1.261 176.620 175.328 0.050 0.000 0.959 560 H CA 0.627 56.689 56.048 0.023 0.000 1.204 560 H CB 0.779 30.572 29.762 0.052 0.000 1.430 560 H HN 0.356 nan 8.280 nan 0.000 0.545 561 V N 1.706 121.571 119.914 -0.082 0.000 2.439 561 V HA 0.229 4.343 4.120 -0.010 0.000 0.282 561 V C -0.588 175.270 176.094 -0.393 0.000 1.039 561 V CA -0.276 61.971 62.300 -0.090 0.000 0.913 561 V CB 0.696 32.480 31.823 -0.066 0.000 0.983 561 V HN 0.113 nan 8.190 nan 0.000 0.460 562 F N 3.565 123.464 119.950 -0.085 0.000 2.620 562 F HA 0.684 5.206 4.527 -0.008 0.000 0.320 562 F C -0.282 175.449 175.800 -0.114 0.000 1.069 562 F CA -0.896 57.044 58.000 -0.100 0.000 0.953 562 F CB 1.946 40.873 39.000 -0.121 0.000 1.322 562 F HN 0.173 nan 8.300 nan 0.000 0.479 563 L N 1.972 123.252 121.223 0.095 0.000 2.341 563 L HA 0.744 5.078 4.340 -0.010 0.000 0.278 563 L C -0.433 176.454 176.870 0.028 0.000 1.005 563 L CA -1.018 53.837 54.840 0.025 0.000 0.818 563 L CB 1.802 43.865 42.059 0.007 0.000 1.259 563 L HN 0.738 nan 8.230 nan 0.000 0.418 564 A N 3.025 125.845 122.820 0.001 0.000 2.309 564 A HA 0.428 4.742 4.320 -0.010 0.000 0.298 564 A C -0.419 177.188 177.584 0.038 0.000 1.165 564 A CA -0.421 51.625 52.037 0.016 0.000 0.821 564 A CB 0.912 19.944 19.000 0.052 0.000 1.102 564 A HN 0.654 nan 8.150 nan 0.000 0.500 565 Q N 2.278 122.103 119.800 0.042 0.000 2.390 565 Q HA 0.336 4.670 4.340 -0.010 0.000 0.249 565 Q C -2.483 173.633 176.000 0.193 0.000 0.996 565 Q CA -1.727 54.132 55.803 0.093 0.000 0.899 565 Q CB 1.282 30.068 28.738 0.079 0.000 1.216 565 Q HN 0.466 nan 8.270 nan 0.000 0.465 566 P HA 0.257 nan 4.420 nan 0.000 0.276 566 P C -2.551 174.824 177.300 0.126 0.000 1.244 566 P CA -1.434 61.734 63.100 0.113 0.000 0.801 566 P CB 0.098 31.796 31.700 -0.005 0.000 1.006 567 P HA 0.078 nan 4.420 nan 0.000 0.272 567 P C 0.063 177.356 177.300 -0.011 0.000 1.230 567 P CA -0.071 62.848 63.100 -0.302 0.000 0.788 567 P CB 0.665 32.143 31.700 -0.371 0.000 0.949 568 L N 0.656 121.840 121.223 -0.065 0.000 2.357 568 L HA 0.241 4.575 4.340 -0.010 0.000 0.211 568 L C 0.496 177.060 176.870 -0.509 0.000 1.075 568 L CA 0.927 55.616 54.840 -0.251 0.000 0.830 568 L CB -0.822 41.008 42.059 -0.381 0.000 0.996 568 L HN 0.355 nan 8.230 nan 0.000 0.467 569 Y N -1.304 118.993 120.300 -0.005 0.000 2.545 569 Y HA 0.488 5.033 4.550 -0.008 0.000 0.348 569 Y C 0.023 175.809 175.900 -0.190 0.000 1.002 569 Y CA -1.175 56.817 58.100 -0.180 0.000 1.039 569 Y CB 1.523 39.885 38.460 -0.164 0.000 1.271 569 Y HN -0.273 nan 8.280 nan 0.000 0.467 570 K N 2.225 122.477 120.400 -0.248 0.000 2.413 570 K HA 0.580 4.894 4.320 -0.010 0.000 0.257 570 K C -2.014 174.340 176.600 -0.410 0.000 0.946 570 K CA -0.728 55.332 56.287 -0.378 0.000 0.823 570 K CB 0.885 33.183 32.500 -0.336 0.000 1.109 570 K HN 0.588 nan 8.250 nan 0.000 0.427 571 L N 4.952 125.871 121.223 -0.507 0.000 2.255 571 L HA 0.301 4.635 4.340 -0.010 0.000 0.289 571 L C -0.138 176.305 176.870 -0.712 0.000 1.046 571 L CA 0.034 54.485 54.840 -0.649 0.000 0.816 571 L CB 1.093 42.703 42.059 -0.749 0.000 1.197 571 L HN 0.493 nan 8.230 nan 0.000 0.427 572 K N 3.797 123.861 120.400 -0.559 0.000 2.307 572 K HA 0.128 4.442 4.320 -0.010 0.000 0.240 572 K C -0.861 175.571 176.600 -0.281 0.000 1.214 572 K CA -0.314 55.765 56.287 -0.346 0.000 1.149 572 K CB -0.108 32.262 32.500 -0.216 0.000 1.668 572 K HN 0.388 nan 8.250 nan 0.000 0.314 573 W N 1.475 122.725 121.300 -0.084 0.000 2.257 573 W HA -0.065 4.588 4.660 -0.011 0.000 0.337 573 W C 1.704 178.199 176.519 -0.041 0.000 1.321 573 W CA -0.322 56.989 57.345 -0.057 0.000 1.267 573 W CB 0.269 29.698 29.460 -0.051 0.000 1.187 573 W HN 0.501 nan 8.180 nan 0.000 0.565 574 Q N 1.645 121.577 119.800 0.220 0.000 2.030 574 Q HA -0.167 4.168 4.340 -0.010 0.000 0.204 574 Q C 1.329 177.388 176.000 0.097 0.000 0.986 574 Q CA 1.734 57.606 55.803 0.114 0.000 0.843 574 Q CB -0.029 28.763 28.738 0.089 0.000 0.904 574 Q HN 0.371 nan 8.270 nan 0.000 0.420 575 R N -0.502 120.060 120.500 0.103 0.000 2.748 575 R HA 0.250 4.584 4.340 -0.010 0.000 0.395 575 R C -1.144 175.190 176.300 0.057 0.000 1.128 575 R CA 0.072 56.210 56.100 0.064 0.000 1.042 575 R CB 1.055 31.378 30.300 0.038 0.000 1.392 575 R HN 0.210 nan 8.270 nan 0.000 0.582 576 S N -2.260 113.496 115.700 0.093 0.000 2.688 576 S HA 0.377 4.841 4.470 -0.010 0.000 0.275 576 S C -1.147 173.526 174.600 0.122 0.000 1.175 576 S CA -1.178 57.065 58.200 0.071 0.000 0.818 576 S CB 1.450 64.646 63.200 -0.006 0.000 1.157 576 S HN -0.105 nan 8.310 nan 0.000 0.482 577 D N 3.051 123.515 120.400 0.107 0.000 2.414 577 D HA 0.411 5.045 4.640 -0.010 0.000 0.242 577 D C -2.047 174.376 176.300 0.204 0.000 1.129 577 D CA -0.532 53.550 54.000 0.136 0.000 0.885 577 D CB 0.494 41.369 40.800 0.125 0.000 1.198 577 D HN 0.358 nan 8.370 nan 0.000 0.437 578 P HA 0.157 nan 4.420 nan 0.000 0.274 578 P C -0.639 176.617 177.300 -0.073 0.000 1.237 578 P CA -0.239 62.851 63.100 -0.017 0.000 0.793 578 P CB 1.126 32.711 31.700 -0.192 0.000 0.977 579 E N 0.314 120.400 120.200 -0.188 0.000 2.277 579 E HA 0.538 4.882 4.350 -0.010 0.000 0.266 579 E C -1.013 175.315 176.600 -0.453 0.000 0.901 579 E CA -0.550 55.796 56.400 -0.091 0.000 0.782 579 E CB 1.266 31.112 29.700 0.243 0.000 1.228 579 E HN 0.315 nan 8.360 nan 0.000 0.424 580 F N 0.740 120.735 119.950 0.076 0.000 2.508 580 F HA 0.602 5.130 4.527 0.000 0.000 0.325 580 F C 0.073 175.828 175.800 -0.075 0.000 1.090 580 F CA -0.821 57.162 58.000 -0.028 0.000 0.945 580 F CB 1.854 40.799 39.000 -0.092 0.000 1.156 580 F HN 0.385 nan 8.300 nan 0.000 0.463 581 A N 2.114 124.960 122.820 0.042 0.000 2.342 581 A HA 0.612 4.927 4.320 -0.010 0.000 0.323 581 A C -1.191 176.366 177.584 -0.045 0.000 1.125 581 A CA -0.473 51.614 52.037 0.084 0.000 0.785 581 A CB 0.396 19.495 19.000 0.164 0.000 1.221 581 A HN 0.830 nan 8.150 nan 0.000 0.463 582 Y N 1.475 121.893 120.300 0.196 0.000 2.458 582 Y HA 0.296 4.837 4.550 -0.014 0.000 0.256 582 Y C 1.151 177.133 175.900 0.136 0.000 1.159 582 Y CA 0.813 59.000 58.100 0.146 0.000 1.261 582 Y CB 0.481 39.002 38.460 0.100 0.000 1.119 582 Y HN 0.778 nan 8.280 nan 0.000 0.524 583 S N -2.659 113.209 115.700 0.280 0.000 2.587 583 S HA 0.219 4.684 4.470 -0.010 0.000 0.269 583 S C -0.382 174.367 174.600 0.248 0.000 1.154 583 S CA -0.869 57.471 58.200 0.234 0.000 0.824 583 S CB 1.136 64.439 63.200 0.171 0.000 1.118 583 S HN -0.063 nan 8.310 nan 0.000 0.462 584 D N 0.909 121.439 120.400 0.217 0.000 2.117 584 D HA -0.023 4.611 4.640 -0.010 0.000 0.197 584 D C 1.858 178.175 176.300 0.029 0.000 0.987 584 D CA 1.303 55.372 54.000 0.115 0.000 0.829 584 D CB -0.198 40.661 40.800 0.099 0.000 0.961 584 D HN 0.536 nan 8.370 nan 0.000 0.460 585 R N 0.413 120.948 120.500 0.057 0.000 2.081 585 R HA -0.104 4.230 4.340 -0.010 0.000 0.235 585 R C 2.129 178.456 176.300 0.046 0.000 1.131 585 R CA 1.161 57.285 56.100 0.041 0.000 0.960 585 R CB -0.011 30.318 30.300 0.049 0.000 0.856 585 R HN 0.232 nan 8.270 nan 0.000 0.436 586 E N 0.253 120.502 120.200 0.082 0.000 2.106 586 E HA -0.223 4.121 4.350 -0.010 0.000 0.192 586 E C 2.073 178.710 176.600 0.063 0.000 0.984 586 E CA 0.758 57.217 56.400 0.098 0.000 0.806 586 E CB 0.033 29.833 29.700 0.165 0.000 0.750 586 E HN 0.191 nan 8.360 nan 0.000 0.458 587 R N 0.626 121.135 120.500 0.015 0.000 2.080 587 R HA -0.189 4.145 4.340 -0.010 0.000 0.236 587 R C 1.565 177.808 176.300 -0.095 0.000 1.137 587 R CA 2.178 58.213 56.100 -0.107 0.000 0.943 587 R CB -0.204 29.860 30.300 -0.393 0.000 0.846 587 R HN 0.145 nan 8.270 nan 0.000 0.431 588 D N -0.698 119.654 120.400 -0.080 0.000 2.117 588 D HA -0.108 4.526 4.640 -0.010 0.000 0.197 588 D C 1.749 178.050 176.300 0.003 0.000 0.987 588 D CA 1.572 55.543 54.000 -0.048 0.000 0.829 588 D CB -0.646 40.131 40.800 -0.039 0.000 0.961 588 D HN 0.522 nan 8.370 nan 0.000 0.460 589 G N 0.539 109.353 108.800 0.023 0.000 2.404 589 G HA2 -0.190 3.765 3.960 -0.010 0.000 0.215 589 G HA3 -0.190 3.765 3.960 -0.010 0.000 0.215 589 G C 1.512 176.455 174.900 0.071 0.000 1.174 589 G CA 0.236 45.362 45.100 0.044 0.000 0.780 589 G HN 0.136 nan 8.290 nan 0.000 0.537 590 L N -0.008 121.271 121.223 0.094 0.000 2.046 590 L HA 0.050 4.384 4.340 -0.010 0.000 0.208 590 L C 2.773 179.800 176.870 0.262 0.000 1.077 590 L CA 0.881 55.819 54.840 0.163 0.000 0.747 590 L CB -1.078 41.087 42.059 0.178 0.000 0.896 590 L HN 0.104 nan 8.230 nan 0.000 0.432 591 L N -0.429 120.907 121.223 0.188 0.000 1.994 591 L HA -0.197 4.137 4.340 -0.010 0.000 0.208 591 L C 2.641 179.650 176.870 0.233 0.000 1.071 591 L CA 1.671 56.651 54.840 0.234 0.000 0.745 591 L CB -0.960 41.116 42.059 0.027 0.000 0.892 591 L HN 0.372 nan 8.230 nan 0.000 0.431 592 E N -0.598 119.669 120.200 0.112 0.000 2.051 592 E HA -0.225 4.119 4.350 -0.010 0.000 0.192 592 E C 2.060 178.692 176.600 0.054 0.000 0.991 592 E CA 1.382 57.824 56.400 0.071 0.000 0.799 592 E CB 0.060 29.783 29.700 0.038 0.000 0.748 592 E HN 0.475 nan 8.360 nan 0.000 0.449 593 A N 0.710 123.560 122.820 0.050 0.000 1.902 593 A HA -0.123 4.192 4.320 -0.010 0.000 0.217 593 A C 2.450 179.990 177.584 -0.074 0.000 1.181 593 A CA 2.024 54.061 52.037 0.000 0.000 0.623 593 A CB -1.110 17.896 19.000 0.010 0.000 0.818 593 A HN 0.415 nan 8.150 nan 0.000 0.443 594 G N -0.284 108.455 108.800 -0.103 0.000 2.404 594 G HA2 -0.140 3.815 3.960 -0.010 0.000 0.215 594 G HA3 -0.140 3.815 3.960 -0.010 0.000 0.215 594 G C 1.568 176.265 174.900 -0.337 0.000 1.174 594 G CA 0.974 45.768 45.100 -0.509 0.000 0.780 594 G HN 0.422 nan 8.290 nan 0.000 0.537 595 L N 0.044 121.244 121.223 -0.038 0.000 2.042 595 L HA -0.085 4.249 4.340 -0.010 0.000 0.210 595 L C 2.860 179.711 176.870 -0.031 0.000 1.076 595 L CA 1.091 55.945 54.840 0.024 0.000 0.749 595 L CB -0.221 41.896 42.059 0.096 0.000 0.893 595 L HN 0.059 nan 8.230 nan 0.000 0.432 596 K N 0.174 120.552 120.400 -0.036 0.000 2.211 596 K HA -0.033 4.281 4.320 -0.010 0.000 0.203 596 K C 1.938 178.500 176.600 -0.064 0.000 1.050 596 K CA 1.247 57.511 56.287 -0.038 0.000 0.945 596 K CB -0.666 31.818 32.500 -0.026 0.000 0.732 596 K HN 0.261 nan 8.250 nan 0.000 0.451 597 A N -0.222 122.533 122.820 -0.109 0.000 2.169 597 A HA 0.301 4.615 4.320 -0.010 0.000 0.212 597 A C 1.409 178.920 177.584 -0.121 0.000 1.153 597 A CA 1.136 53.099 52.037 -0.124 0.000 0.756 597 A CB -0.213 18.681 19.000 -0.177 0.000 0.813 597 A HN 0.349 nan 8.150 nan 0.000 0.471 598 G N -0.950 107.782 108.800 -0.114 0.000 2.163 598 G HA2 -0.191 3.763 3.960 -0.010 0.000 0.213 598 G HA3 -0.191 3.763 3.960 -0.010 0.000 0.213 598 G C 0.123 174.963 174.900 -0.100 0.000 0.991 598 G CA 0.107 45.157 45.100 -0.083 0.000 0.653 598 G HN 0.506 nan 8.290 nan 0.000 0.518 599 K N 0.315 120.596 120.400 -0.197 0.000 2.295 599 K HA 0.481 4.796 4.320 -0.010 0.000 0.270 599 K C 0.068 176.692 176.600 0.041 0.000 1.011 599 K CA 0.039 56.195 56.287 -0.218 0.000 0.953 599 K CB 0.592 32.632 32.500 -0.766 0.000 0.956 599 K HN 0.024 nan 8.250 nan 0.000 0.477 600 K N 1.935 122.435 120.400 0.167 0.000 2.164 600 K HA 0.527 4.842 4.320 -0.010 0.000 0.258 600 K C -0.847 175.943 176.600 0.317 0.000 0.951 600 K CA -0.444 55.967 56.287 0.206 0.000 0.844 600 K CB 1.206 33.770 32.500 0.107 0.000 1.099 600 K HN 0.473 nan 8.250 nan 0.000 0.435 601 I N 1.306 121.991 120.570 0.192 0.000 2.752 601 I HA 0.270 4.434 4.170 -0.010 0.000 0.295 601 I C -1.244 174.860 176.117 -0.022 0.000 1.219 601 I CA -0.796 60.525 61.300 0.035 0.000 1.030 601 I CB 1.777 39.678 38.000 -0.165 0.000 1.259 601 I HN 0.559 nan 8.210 nan 0.000 0.423 602 N N 6.244 124.907 118.700 -0.061 0.000 2.442 602 N HA 0.032 4.766 4.740 -0.010 0.000 0.265 602 N C 0.603 176.068 175.510 -0.076 0.000 1.138 602 N CA 0.270 53.288 53.050 -0.054 0.000 0.956 602 N CB 1.306 39.761 38.487 -0.055 0.000 1.067 602 N HN 0.733 nan 8.380 nan 0.000 0.474 603 K N 3.540 123.907 120.400 -0.054 0.000 2.362 603 K HA -0.056 4.259 4.320 -0.010 0.000 0.200 603 K C 0.655 177.218 176.600 -0.062 0.000 1.046 603 K CA 1.270 57.521 56.287 -0.059 0.000 0.952 603 K CB 0.247 32.724 32.500 -0.038 0.000 0.753 603 K HN 0.588 nan 8.250 nan 0.000 0.466 604 E N 0.323 120.490 120.200 -0.055 0.000 2.201 604 E HA -0.069 4.275 4.350 -0.010 0.000 0.193 604 E C 0.358 176.922 176.600 -0.060 0.000 0.957 604 E CA 1.039 57.409 56.400 -0.050 0.000 0.858 604 E CB 0.362 30.039 29.700 -0.037 0.000 0.816 604 E HN 0.547 nan 8.360 nan 0.000 0.475 605 D N -1.186 119.171 120.400 -0.072 0.000 2.562 605 D HA 0.049 4.683 4.640 -0.010 0.000 0.246 605 D C 1.351 177.582 176.300 -0.114 0.000 1.347 605 D CA 0.069 54.020 54.000 -0.081 0.000 0.800 605 D CB -0.251 40.512 40.800 -0.061 0.000 1.111 605 D HN 0.069 nan 8.370 nan 0.000 0.508 606 G N 0.359 109.074 108.800 -0.140 0.000 2.484 606 G HA2 0.080 4.034 3.960 -0.010 0.000 0.218 606 G HA3 0.080 4.034 3.960 -0.010 0.000 0.218 606 G C 0.365 175.101 174.900 -0.274 0.000 1.130 606 G CA 0.396 45.373 45.100 -0.205 0.000 0.784 606 G HN 0.259 nan 8.290 nan 0.000 0.543 607 I N 0.226 120.657 120.570 -0.231 0.000 2.354 607 I HA 0.271 4.436 4.170 -0.010 0.000 0.286 607 I C -0.132 175.887 176.117 -0.163 0.000 1.007 607 I CA -0.920 60.238 61.300 -0.236 0.000 1.167 607 I CB 1.969 39.825 38.000 -0.241 0.000 1.320 607 I HN -0.016 nan 8.210 nan 0.000 0.458 608 Q N 5.759 125.432 119.800 -0.212 0.000 2.274 608 Q HA 0.457 4.792 4.340 -0.010 0.000 0.256 608 Q C -0.208 175.621 176.000 -0.285 0.000 0.927 608 Q CA -0.926 54.727 55.803 -0.249 0.000 0.939 608 Q CB 1.106 29.639 28.738 -0.342 0.000 1.201 608 Q HN 0.534 nan 8.270 nan 0.000 0.426 609 R N 4.196 124.589 120.500 -0.179 0.000 2.198 609 R HA 0.197 4.531 4.340 -0.010 0.000 0.339 609 R C -1.620 174.537 176.300 -0.238 0.000 1.020 609 R CA -0.120 55.848 56.100 -0.220 0.000 0.864 609 R CB 0.216 30.487 30.300 -0.048 0.000 1.105 609 R HN 0.545 nan 8.270 nan 0.000 0.463 610 Y N 3.595 123.795 120.300 -0.165 0.000 2.511 610 Y HA 0.035 4.584 4.550 -0.001 0.000 0.332 610 Y C 1.228 177.065 175.900 -0.105 0.000 1.177 610 Y CA -0.312 57.725 58.100 -0.106 0.000 1.422 610 Y CB 0.968 39.370 38.460 -0.096 0.000 1.271 610 Y HN 0.499 nan 8.280 nan 0.000 0.550 611 K N 1.762 122.234 120.400 0.119 0.000 2.284 611 K HA 0.256 4.570 4.320 -0.010 0.000 0.198 611 K C 0.535 177.152 176.600 0.028 0.000 1.048 611 K CA 0.558 56.870 56.287 0.042 0.000 0.987 611 K CB 0.499 33.018 32.500 0.031 0.000 0.800 611 K HN 0.918 nan 8.250 nan 0.000 0.486 612 G N -0.958 107.863 108.800 0.035 0.000 2.559 612 G HA2 0.262 4.217 3.960 -0.010 0.000 0.291 612 G HA3 0.262 4.217 3.960 -0.010 0.000 0.291 612 G C 0.188 175.051 174.900 -0.062 0.000 1.424 612 G CA -0.790 44.303 45.100 -0.011 0.000 0.786 612 G HN -0.037 nan 8.290 nan 0.000 0.485 613 L N 0.539 121.716 121.223 -0.076 0.000 2.131 613 L HA 0.047 4.381 4.340 -0.010 0.000 0.210 613 L C 2.915 179.726 176.870 -0.099 0.000 1.092 613 L CA 1.629 56.399 54.840 -0.116 0.000 0.759 613 L CB -0.261 41.756 42.059 -0.071 0.000 0.903 613 L HN 0.705 nan 8.230 nan 0.000 0.435 614 G N -0.878 107.893 108.800 -0.049 0.000 2.535 614 G HA2 -0.244 3.710 3.960 -0.010 0.000 0.218 614 G HA3 -0.244 3.710 3.960 -0.010 0.000 0.218 614 G C 1.425 176.315 174.900 -0.016 0.000 1.122 614 G CA 0.411 45.495 45.100 -0.027 0.000 0.769 614 G HN 0.461 nan 8.290 nan 0.000 0.549 615 E N -0.642 119.549 120.200 -0.016 0.000 2.442 615 E HA 0.141 4.485 4.350 -0.010 0.000 0.195 615 E C 1.081 177.705 176.600 0.040 0.000 1.030 615 E CA -0.339 56.090 56.400 0.048 0.000 0.869 615 E CB -0.015 29.766 29.700 0.134 0.000 0.857 615 E HN 0.326 nan 8.360 nan 0.000 0.505 616 M N 1.466 121.000 119.600 -0.110 0.000 2.255 616 M HA 0.098 4.572 4.480 -0.010 0.000 0.336 616 M C -0.010 176.271 176.300 -0.032 0.000 1.135 616 M CA -0.298 54.910 55.300 -0.152 0.000 1.145 616 M CB 0.791 33.190 32.600 -0.336 0.000 1.473 616 M HN -0.066 nan 8.290 nan 0.000 0.462 617 D N 0.800 121.212 120.400 0.020 0.000 2.304 617 D HA 0.352 4.986 4.640 -0.010 0.000 0.250 617 D C 0.854 177.159 176.300 0.008 0.000 1.107 617 D CA -0.053 53.969 54.000 0.036 0.000 0.885 617 D CB 1.314 42.163 40.800 0.081 0.000 1.192 617 D HN 0.620 nan 8.370 nan 0.000 0.436 618 A N 4.702 127.527 122.820 0.007 0.000 1.903 618 A HA -0.279 4.035 4.320 -0.010 0.000 0.219 618 A C 2.028 179.630 177.584 0.030 0.000 1.191 618 A CA 1.794 53.834 52.037 0.005 0.000 0.638 618 A CB -0.718 18.280 19.000 -0.002 0.000 0.823 618 A HN 0.740 nan 8.150 nan 0.000 0.451 619 K N -0.255 120.167 120.400 0.037 0.000 2.097 619 K HA -0.169 4.145 4.320 -0.010 0.000 0.205 619 K C 1.837 178.497 176.600 0.100 0.000 1.050 619 K CA 1.588 57.916 56.287 0.070 0.000 0.938 619 K CB -0.197 32.333 32.500 0.050 0.000 0.718 619 K HN 0.690 nan 8.250 nan 0.000 0.442 620 E N 0.706 120.933 120.200 0.044 0.000 2.150 620 E HA -0.185 4.159 4.350 -0.010 0.000 0.193 620 E C 2.058 178.547 176.600 -0.186 0.000 0.985 620 E CA 0.622 56.985 56.400 -0.062 0.000 0.814 620 E CB -0.121 29.595 29.700 0.027 0.000 0.752 620 E HN 0.175 nan 8.360 nan 0.000 0.466 621 L N 0.366 121.523 121.223 -0.111 0.000 2.017 621 L HA -0.141 4.193 4.340 -0.010 0.000 0.208 621 L C 2.090 178.892 176.870 -0.114 0.000 1.073 621 L CA 1.749 56.505 54.840 -0.140 0.000 0.745 621 L CB -0.600 41.403 42.059 -0.093 0.000 0.894 621 L HN 0.224 nan 8.230 nan 0.000 0.432 622 W N 0.889 122.088 121.300 -0.168 0.000 2.355 622 W HA -0.186 4.435 4.660 -0.065 0.000 0.309 622 W C 2.326 178.756 176.519 -0.148 0.000 1.206 622 W CA 2.082 59.325 57.345 -0.170 0.000 1.284 622 W CB -0.081 29.288 29.460 -0.150 0.000 1.145 622 W HN 0.254 nan 8.180 nan 0.000 0.502 623 E N -1.184 119.021 120.200 0.009 0.000 2.153 623 E HA -0.221 4.124 4.350 -0.010 0.000 0.194 623 E C 2.018 178.429 176.600 -0.314 0.000 0.988 623 E CA 1.900 58.218 56.400 -0.137 0.000 0.811 623 E CB -0.454 29.280 29.700 0.056 0.000 0.746 623 E HN 0.417 nan 8.360 nan 0.000 0.466 624 T N -2.562 111.793 114.554 -0.331 0.000 3.037 624 T HA 0.016 4.360 4.350 -0.010 0.000 0.251 624 T C 1.891 176.527 174.700 -0.107 0.000 1.079 624 T CA 0.941 62.908 62.100 -0.220 0.000 1.067 624 T CB 0.286 68.907 68.868 -0.412 0.000 0.948 624 T HN 0.188 nan 8.240 nan 0.000 0.496 625 T N -1.740 112.681 114.554 -0.222 0.000 2.958 625 T HA 0.421 4.765 4.350 -0.010 0.000 0.256 625 T C 1.628 176.204 174.700 -0.207 0.000 0.983 625 T CA -0.356 61.666 62.100 -0.130 0.000 0.924 625 T CB -0.080 68.763 68.868 -0.042 0.000 1.136 625 T HN 0.278 nan 8.240 nan 0.000 0.506 626 M N 0.805 120.066 119.600 -0.565 0.000 2.470 626 M HA 0.317 4.791 4.480 -0.010 0.000 0.262 626 M C 0.158 175.926 176.300 -0.886 0.000 1.211 626 M CA -0.193 54.647 55.300 -0.767 0.000 1.125 626 M CB 0.306 32.283 32.600 -1.038 0.000 1.480 626 M HN 0.036 nan 8.290 nan 0.000 0.541 627 D N 2.836 122.463 120.400 -1.289 0.000 2.451 627 D HA 0.025 4.659 4.640 -0.010 0.000 0.254 627 D C -1.891 174.165 176.300 -0.406 0.000 1.204 627 D CA -1.342 52.051 54.000 -1.012 0.000 0.896 627 D CB 1.198 41.470 40.800 -0.879 0.000 1.136 627 D HN -0.036 nan 8.370 nan 0.000 0.499 628 P HA -0.128 nan 4.420 nan 0.000 0.218 628 P C 1.035 178.282 177.300 -0.089 0.000 1.148 628 P CA 1.138 64.173 63.100 -0.108 0.000 0.822 628 P CB 0.063 31.744 31.700 -0.032 0.000 0.784 629 S N -1.830 113.827 115.700 -0.071 0.000 2.603 629 S HA 0.039 4.503 4.470 -0.010 0.000 0.220 629 S C 1.483 176.054 174.600 -0.048 0.000 0.967 629 S CA 0.659 58.836 58.200 -0.039 0.000 0.920 629 S CB -0.905 62.294 63.200 -0.001 0.000 0.773 629 S HN 0.171 nan 8.310 nan 0.000 0.529 630 V N -0.200 119.660 119.914 -0.090 0.000 3.294 630 V HA 0.351 4.465 4.120 -0.010 0.000 0.255 630 V C 0.587 176.603 176.094 -0.129 0.000 1.528 630 V CA -0.136 62.121 62.300 -0.072 0.000 1.086 630 V CB -0.252 31.559 31.823 -0.019 0.000 0.906 630 V HN 0.527 nan 8.190 nan 0.000 0.433 631 R N 1.148 121.545 120.500 -0.171 0.000 2.758 631 R HA 0.291 4.626 4.340 -0.010 0.000 0.263 631 R C -0.819 175.340 176.300 -0.236 0.000 1.010 631 R CA 0.463 56.449 56.100 -0.190 0.000 1.114 631 R CB 0.418 30.621 30.300 -0.161 0.000 0.985 631 R HN 0.237 nan 8.270 nan 0.000 0.439 632 V N 4.117 123.850 119.914 -0.302 0.000 2.293 632 V HA 0.256 4.371 4.120 -0.010 0.000 0.275 632 V C -0.570 175.442 176.094 -0.137 0.000 1.021 632 V CA -0.788 61.334 62.300 -0.295 0.000 0.815 632 V CB 0.887 32.385 31.823 -0.542 0.000 1.025 632 V HN 0.503 nan 8.190 nan 0.000 0.448 633 L N 5.495 126.668 121.223 -0.082 0.000 2.334 633 L HA 0.635 4.969 4.340 -0.010 0.000 0.276 633 L C 0.164 177.089 176.870 0.091 0.000 1.014 633 L CA -0.318 54.522 54.840 -0.000 0.000 0.815 633 L CB 1.812 43.829 42.059 -0.069 0.000 1.268 633 L HN 0.497 nan 8.230 nan 0.000 0.428 634 R N 1.907 122.490 120.500 0.138 0.000 2.409 634 R HA 0.344 4.678 4.340 -0.010 0.000 0.313 634 R C -0.774 175.574 176.300 0.080 0.000 0.953 634 R CA -0.706 55.455 56.100 0.101 0.000 0.849 634 R CB 1.616 31.933 30.300 0.029 0.000 1.171 634 R HN 0.585 nan 8.270 nan 0.000 0.458 635 Q N 2.384 122.176 119.800 -0.014 0.000 2.289 635 Q HA 0.102 4.436 4.340 -0.010 0.000 0.273 635 Q C -0.625 175.187 176.000 -0.314 0.000 1.029 635 Q CA -0.056 55.486 55.803 -0.435 0.000 0.896 635 Q CB 0.913 29.420 28.738 -0.385 0.000 1.182 635 Q HN 0.340 nan 8.270 nan 0.000 0.385 636 V N 4.885 124.572 119.914 -0.379 0.000 2.488 636 V HA 0.163 4.277 4.120 -0.010 0.000 0.277 636 V C 0.642 176.613 176.094 -0.206 0.000 1.046 636 V CA -0.143 62.024 62.300 -0.223 0.000 0.986 636 V CB 0.811 32.527 31.823 -0.178 0.000 0.989 636 V HN 0.985 nan 8.190 nan 0.000 0.475 637 T N 2.579 117.048 114.554 -0.142 0.000 2.912 637 T HA 0.438 4.782 4.350 -0.010 0.000 0.280 637 T C 1.194 175.847 174.700 -0.078 0.000 0.989 637 T CA -0.656 61.378 62.100 -0.110 0.000 0.995 637 T CB 1.119 69.935 68.868 -0.087 0.000 1.077 637 T HN 0.322 nan 8.240 nan 0.000 0.531 638 L N 0.131 121.329 121.223 -0.042 0.000 2.046 638 L HA -0.099 4.235 4.340 -0.010 0.000 0.208 638 L C 2.237 179.092 176.870 -0.026 0.000 1.077 638 L CA 1.760 56.611 54.840 0.019 0.000 0.747 638 L CB -0.536 41.550 42.059 0.045 0.000 0.896 638 L HN 0.745 nan 8.230 nan 0.000 0.432 639 D N -0.133 120.236 120.400 -0.052 0.000 2.117 639 D HA -0.186 4.449 4.640 -0.010 0.000 0.197 639 D C 1.774 177.995 176.300 -0.131 0.000 0.987 639 D CA 1.082 55.034 54.000 -0.081 0.000 0.829 639 D CB -0.141 40.624 40.800 -0.058 0.000 0.961 639 D HN 0.295 nan 8.370 nan 0.000 0.460 640 D N 0.340 120.669 120.400 -0.118 0.000 2.092 640 D HA -0.123 4.511 4.640 -0.010 0.000 0.193 640 D C 2.009 178.196 176.300 -0.188 0.000 0.994 640 D CA 1.454 55.377 54.000 -0.127 0.000 0.828 640 D CB -0.397 40.339 40.800 -0.106 0.000 0.963 640 D HN 0.156 nan 8.370 nan 0.000 0.450 641 A N 0.979 123.669 122.820 -0.216 0.000 1.972 641 A HA -0.051 4.263 4.320 -0.010 0.000 0.219 641 A C 2.295 179.440 177.584 -0.731 0.000 1.169 641 A CA 2.198 54.038 52.037 -0.328 0.000 0.635 641 A CB -0.607 18.302 19.000 -0.151 0.000 0.810 641 A HN 0.246 nan 8.150 nan 0.000 0.446 642 A N -0.209 122.133 122.820 -0.798 0.000 1.930 642 A HA 0.216 4.530 4.320 -0.010 0.000 0.217 642 A C 2.469 179.767 177.584 -0.477 0.000 1.175 642 A CA 1.836 53.309 52.037 -0.939 0.000 0.627 642 A CB -0.896 17.826 19.000 -0.463 0.000 0.815 642 A HN 1.010 nan 8.150 nan 0.000 0.443 643 A N -0.096 122.544 122.820 -0.300 0.000 1.933 643 A HA 0.178 4.492 4.320 -0.010 0.000 0.218 643 A C 2.466 179.958 177.584 -0.153 0.000 1.175 643 A CA 1.963 53.894 52.037 -0.177 0.000 0.628 643 A CB -0.896 18.031 19.000 -0.123 0.000 0.814 643 A HN 0.995 nan 8.150 nan 0.000 0.444 644 A N 0.045 122.755 122.820 -0.184 0.000 1.930 644 A HA -0.157 4.157 4.320 -0.010 0.000 0.217 644 A C 1.814 179.345 177.584 -0.088 0.000 1.175 644 A CA 2.059 54.029 52.037 -0.112 0.000 0.627 644 A CB -0.661 18.270 19.000 -0.116 0.000 0.815 644 A HN 0.588 nan 8.150 nan 0.000 0.443 645 D N -0.404 119.867 120.400 -0.215 0.000 2.144 645 D HA -0.218 4.416 4.640 -0.010 0.000 0.199 645 D C 1.917 178.213 176.300 -0.008 0.000 0.984 645 D CA 1.595 55.514 54.000 -0.134 0.000 0.834 645 D CB -0.180 40.451 40.800 -0.282 0.000 0.955 645 D HN 0.649 nan 8.370 nan 0.000 0.465 646 E N -0.714 119.445 120.200 -0.068 0.000 2.072 646 E HA -0.179 4.165 4.350 -0.010 0.000 0.191 646 E C 2.073 178.677 176.600 0.007 0.000 0.985 646 E CA 0.638 57.024 56.400 -0.022 0.000 0.801 646 E CB -0.241 29.430 29.700 -0.049 0.000 0.750 646 E HN 0.301 nan 8.360 nan 0.000 0.452 647 L N 0.636 121.862 121.223 0.006 0.000 2.046 647 L HA -0.114 4.220 4.340 -0.010 0.000 0.208 647 L C 2.102 178.994 176.870 0.037 0.000 1.077 647 L CA 1.814 56.664 54.840 0.018 0.000 0.747 647 L CB -1.116 40.958 42.059 0.024 0.000 0.896 647 L HN 0.319 nan 8.230 nan 0.000 0.432 648 F N -0.346 119.568 119.950 -0.061 0.000 2.126 648 F HA -0.217 4.304 4.527 -0.009 0.000 0.299 648 F C 2.477 178.246 175.800 -0.052 0.000 1.096 648 F CA 1.841 59.805 58.000 -0.060 0.000 1.255 648 F CB -0.365 38.601 39.000 -0.057 0.000 0.997 648 F HN 0.107 nan 8.300 nan 0.000 0.479 649 S N 0.844 116.598 115.700 0.090 0.000 2.356 649 S HA -0.153 4.311 4.470 -0.010 0.000 0.223 649 S C 2.082 176.629 174.600 -0.088 0.000 1.032 649 S CA 1.579 59.783 58.200 0.006 0.000 1.005 649 S CB -0.459 62.780 63.200 0.065 0.000 0.867 649 S HN 0.393 nan 8.310 nan 0.000 0.449 650 I N 1.533 122.064 120.570 -0.065 0.000 2.127 650 I HA -0.209 3.956 4.170 -0.010 0.000 0.241 650 I C 2.038 178.090 176.117 -0.109 0.000 1.075 650 I CA 1.213 62.472 61.300 -0.067 0.000 1.334 650 I CB -0.430 37.545 38.000 -0.041 0.000 1.040 650 I HN 0.243 nan 8.210 nan 0.000 0.405 651 L N -0.454 120.678 121.223 -0.153 0.000 2.131 651 L HA -0.205 4.129 4.340 -0.010 0.000 0.210 651 L C 2.660 179.378 176.870 -0.253 0.000 1.092 651 L CA 0.913 55.640 54.840 -0.188 0.000 0.759 651 L CB -0.497 41.431 42.059 -0.217 0.000 0.903 651 L HN 0.324 nan 8.230 nan 0.000 0.435 652 M N -0.217 119.166 119.600 -0.361 0.000 2.132 652 M HA -0.042 4.432 4.480 -0.010 0.000 0.263 652 M C 2.385 178.577 176.300 -0.181 0.000 1.065 652 M CA 1.558 56.653 55.300 -0.341 0.000 1.122 652 M CB -1.803 30.515 32.600 -0.471 0.000 1.365 652 M HN 0.269 nan 8.290 nan 0.000 0.411 653 G N -0.022 108.696 108.800 -0.137 0.000 2.564 653 G HA2 -0.136 3.818 3.960 -0.010 0.000 0.217 653 G HA3 -0.136 3.818 3.960 -0.010 0.000 0.217 653 G C 0.281 175.137 174.900 -0.072 0.000 1.120 653 G CA 0.836 45.887 45.100 -0.081 0.000 0.752 653 G HN 0.618 nan 8.290 nan 0.000 0.558 654 E N 0.000 120.145 120.200 -0.092 0.000 2.725 654 E HA 0.000 4.344 4.350 -0.010 0.000 0.291 654 E CA 0.000 56.356 56.400 -0.073 0.000 0.976 654 E CB 0.000 29.666 29.700 -0.056 0.000 0.812 654 E HN 0.000 nan 8.360 nan 0.000 0.440