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 2g9g_1_A DATA FIRST_RESID 454 DATA SEQUENCE GRVSGSLAWR XXXXXXXXXR KEILFIPSEN EKISKQFHLR YDIVRDRYIR DATA SEQUENCE VSDNNTNISG WENGVWKMES IFRKVEKDWN MVYLARKEGS SFAYISWKFE DATA SEQUENCE CGSAGLKVDT VSIRTSSQSF ESGSVRWKLR SETAQVNLLG DKNLRSYNDF DATA SEQUENCE SGATEVTLEA ELSRGDGDVA WQHTQLFRQS LNDSGENGLE IIITFNDL 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 454 G HA2 0.000 nan 3.960 nan 0.000 0.244 454 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 454 G C 0.000 174.714 174.900 -0.310 0.000 0.946 454 G CA 0.000 44.993 45.100 -0.177 0.000 0.502 455 R N -0.567 119.579 120.500 -0.590 0.000 2.629 455 R HA 0.766 5.106 4.340 -0.000 0.000 0.266 455 R C -1.976 173.577 176.300 -1.245 0.000 1.051 455 R CA -0.396 55.184 56.100 -0.867 0.000 0.895 455 R CB 1.805 31.551 30.300 -0.924 0.000 1.246 455 R HN 0.581 nan 8.270 nan 0.000 0.459 456 V N 1.620 121.002 119.914 -0.887 0.000 3.049 456 V HA 0.713 4.833 4.120 -0.000 0.000 0.309 456 V C -0.650 175.275 176.094 -0.283 0.000 1.148 456 V CA 0.441 62.417 62.300 -0.540 0.000 0.990 456 V CB 2.430 34.089 31.823 -0.275 0.000 1.039 456 V HN 0.932 nan 8.190 nan 0.000 0.430 457 S N 1.907 117.570 115.700 -0.062 0.000 3.067 457 S HA 0.448 4.918 4.470 -0.000 0.000 0.253 457 S C 0.999 175.642 174.600 0.071 0.000 0.942 457 S CA 0.973 59.220 58.200 0.078 0.000 1.197 457 S CB 0.616 63.969 63.200 0.255 0.000 1.143 457 S HN 2.520 nan 8.310 nan 0.000 0.638 458 G N 2.476 111.296 108.800 0.033 0.000 2.900 458 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.223 458 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.223 458 G C 1.170 176.111 174.900 0.069 0.000 1.293 458 G CA 0.774 45.898 45.100 0.040 0.000 0.792 458 G HN 1.682 nan 8.290 nan 0.000 0.527 459 S N -0.599 115.168 115.700 0.111 0.000 2.539 459 S HA 0.735 5.204 4.470 -0.000 0.000 0.221 459 S C 0.169 174.871 174.600 0.169 0.000 0.987 459 S CA 0.853 59.150 58.200 0.161 0.000 0.929 459 S CB 0.828 64.146 63.200 0.197 0.000 0.832 459 S HN 1.179 nan 8.310 nan 0.000 0.492 460 L N 0.977 122.283 121.223 0.138 0.000 2.472 460 L HA 0.834 5.173 4.340 -0.000 0.000 0.260 460 L C -1.006 175.971 176.870 0.179 0.000 0.963 460 L CA -0.362 54.553 54.840 0.124 0.000 0.829 460 L CB 1.904 44.047 42.059 0.139 0.000 1.348 460 L HN 0.213 nan 8.230 nan 0.000 0.408 461 A N 2.290 125.197 122.820 0.145 0.000 2.479 461 A HA 1.006 5.326 4.320 -0.000 0.000 0.296 461 A C -1.954 175.782 177.584 0.254 0.000 1.121 461 A CA -0.212 51.843 52.037 0.031 0.000 0.743 461 A CB 1.437 20.401 19.000 -0.060 0.000 1.323 461 A HN 1.047 nan 8.150 nan 0.000 0.415 462 W N -0.493 120.796 121.300 -0.017 0.000 2.929 462 W HA 0.675 5.335 4.660 -0.001 0.000 0.363 462 W C -0.509 175.989 176.519 -0.035 0.000 1.168 462 W CA -0.209 57.119 57.345 -0.028 0.000 1.163 462 W CB 0.218 29.634 29.460 -0.074 0.000 1.455 462 W HN 1.512 nan 8.180 nan 0.000 0.568 474 K N 2.219 122.549 120.400 -0.116 0.000 2.118 474 K HA 0.255 4.575 4.320 -0.000 0.000 0.264 474 K C -0.428 176.097 176.600 -0.125 0.000 1.000 474 K CA 0.108 56.350 56.287 -0.075 0.000 0.929 474 K CB 0.836 33.282 32.500 -0.090 0.000 1.021 474 K HN 0.146 nan 8.250 nan 0.000 0.463 475 E N 2.383 122.509 120.200 -0.122 0.000 2.136 475 E HA 0.145 4.494 4.350 -0.000 0.000 0.246 475 E C -0.652 175.947 176.600 -0.001 0.000 1.017 475 E CA -0.244 55.978 56.400 -0.298 0.000 0.883 475 E CB 0.250 29.552 29.700 -0.663 0.000 1.199 475 E HN 0.343 nan 8.360 nan 0.000 0.447 476 I N 2.814 123.425 120.570 0.069 0.000 2.529 476 I HA 0.085 4.255 4.170 -0.000 0.000 0.284 476 I C -0.318 175.921 176.117 0.204 0.000 1.082 476 I CA -0.280 61.083 61.300 0.104 0.000 1.406 476 I CB 0.448 38.376 38.000 -0.119 0.000 1.405 476 I HN 0.276 nan 8.210 nan 0.000 0.548 477 L N 7.757 129.029 121.223 0.081 0.000 2.409 477 L HA 0.540 4.880 4.340 -0.000 0.000 0.272 477 L C -1.154 175.620 176.870 -0.161 0.000 0.980 477 L CA -0.122 54.715 54.840 -0.006 0.000 0.826 477 L CB 1.100 43.198 42.059 0.065 0.000 1.268 477 L HN 0.222 nan 8.230 nan 0.000 0.407 478 F N 5.665 125.558 119.950 -0.094 0.000 2.427 478 F HA 0.517 5.042 4.527 -0.003 0.000 0.352 478 F C 0.389 176.155 175.800 -0.056 0.000 1.100 478 F CA 0.090 58.082 58.000 -0.013 0.000 1.191 478 F CB 0.720 39.750 39.000 0.051 0.000 1.128 478 F HN 0.263 nan 8.300 nan 0.000 0.533 479 I N 4.173 124.840 120.570 0.161 0.000 2.689 479 I HA 0.366 4.536 4.170 -0.000 0.000 0.299 479 I C -2.459 173.713 176.117 0.092 0.000 1.059 479 I CA -2.558 58.779 61.300 0.062 0.000 1.055 479 I CB 2.572 40.592 38.000 0.034 0.000 1.243 479 I HN 0.308 nan 8.210 nan 0.000 0.425 480 P HA 0.091 nan 4.420 nan 0.000 0.271 480 P C -0.512 176.832 177.300 0.074 0.000 1.220 480 P CA -0.308 62.813 63.100 0.036 0.000 0.768 480 P CB 0.600 32.183 31.700 -0.194 0.000 0.848 481 S N 2.388 118.177 115.700 0.149 0.000 2.596 481 S HA 0.084 4.554 4.470 -0.000 0.000 0.260 481 S C 1.241 175.887 174.600 0.075 0.000 1.336 481 S CA -0.304 57.966 58.200 0.117 0.000 0.993 481 S CB 0.426 63.714 63.200 0.147 0.000 0.923 481 S HN 0.368 nan 8.310 nan 0.000 0.567 482 E N 1.378 121.614 120.200 0.060 0.000 2.118 482 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 482 E C 1.801 178.433 176.600 0.054 0.000 0.992 482 E CA 1.066 57.492 56.400 0.044 0.000 0.804 482 E CB -0.612 29.110 29.700 0.037 0.000 0.741 482 E HN 0.628 nan 8.360 nan 0.000 0.458 483 N N 1.216 119.957 118.700 0.069 0.000 2.069 483 N HA -0.171 4.569 4.740 -0.000 0.000 0.191 483 N C 1.738 177.303 175.510 0.092 0.000 1.031 483 N CA 1.153 54.246 53.050 0.073 0.000 0.852 483 N CB -0.301 38.231 38.487 0.075 0.000 1.018 483 N HN 0.383 nan 8.380 nan 0.000 0.423 484 E N 0.823 121.098 120.200 0.124 0.000 2.150 484 E HA -0.080 4.269 4.350 -0.000 0.000 0.193 484 E C 1.788 178.462 176.600 0.124 0.000 0.985 484 E CA 0.736 57.242 56.400 0.176 0.000 0.814 484 E CB 0.019 29.879 29.700 0.267 0.000 0.752 484 E HN 0.375 nan 8.360 nan 0.000 0.466 485 K N 0.419 120.850 120.400 0.052 0.000 2.147 485 K HA -0.112 4.207 4.320 -0.000 0.000 0.205 485 K C 2.006 178.632 176.600 0.043 0.000 1.049 485 K CA 0.857 57.148 56.287 0.007 0.000 0.936 485 K CB 0.067 32.560 32.500 -0.011 0.000 0.722 485 K HN 0.141 nan 8.250 nan 0.000 0.446 486 I N 0.775 121.380 120.570 0.058 0.000 2.277 486 I HA -0.170 4.000 4.170 -0.000 0.000 0.243 486 I C 2.523 178.684 176.117 0.073 0.000 1.094 486 I CA 1.321 62.655 61.300 0.056 0.000 1.393 486 I CB -1.036 36.993 38.000 0.047 0.000 1.078 486 I HN 0.156 nan 8.210 nan 0.000 0.417 487 S N 0.448 116.204 115.700 0.093 0.000 2.461 487 S HA -0.081 4.389 4.470 -0.000 0.000 0.228 487 S C 1.038 175.721 174.600 0.138 0.000 1.005 487 S CA 0.159 58.420 58.200 0.101 0.000 0.942 487 S CB -0.214 63.047 63.200 0.102 0.000 0.776 487 S HN 0.385 nan 8.310 nan 0.000 0.514 488 K N -0.170 120.349 120.400 0.198 0.000 3.129 488 K HA -0.204 4.116 4.320 -0.000 0.000 0.273 488 K C -0.299 176.522 176.600 0.369 0.000 1.123 488 K CA 0.932 57.410 56.287 0.318 0.000 0.800 488 K CB -1.649 30.978 32.500 0.213 0.000 1.238 488 K HN 0.696 nan 8.250 nan 0.000 0.492 489 Q N 0.300 120.316 119.800 0.360 0.000 2.289 489 Q HA 0.597 4.937 4.340 -0.000 0.000 0.270 489 Q C -1.853 174.368 176.000 0.368 0.000 1.038 489 Q CA -0.842 55.093 55.803 0.220 0.000 0.812 489 Q CB 1.370 30.172 28.738 0.108 0.000 1.300 489 Q HN 0.207 nan 8.270 nan 0.000 0.427 490 F N 3.608 123.641 119.950 0.138 0.000 2.507 490 F HA 0.619 5.148 4.527 0.003 0.000 0.325 490 F C -1.615 174.215 175.800 0.050 0.000 1.116 490 F CA -0.458 57.640 58.000 0.163 0.000 0.930 490 F CB 1.448 40.600 39.000 0.252 0.000 1.146 490 F HN 0.746 nan 8.300 nan 0.000 0.447 491 H N 6.724 125.315 119.070 -0.798 0.000 3.096 491 H HA 0.574 5.133 4.556 0.005 0.000 0.335 491 H C -2.221 172.665 175.328 -0.737 0.000 0.990 491 H CA -0.969 54.720 56.048 -0.599 0.000 1.393 491 H CB 1.625 31.214 29.762 -0.289 0.000 1.742 491 H HN 0.762 nan 8.280 nan 0.000 0.501 492 L N 4.994 125.992 121.223 -0.375 0.000 2.386 492 L HA 0.564 4.904 4.340 -0.000 0.000 0.271 492 L C -1.139 175.694 176.870 -0.061 0.000 0.993 492 L CA -0.388 54.279 54.840 -0.288 0.000 0.819 492 L CB 1.811 43.682 42.059 -0.313 0.000 1.294 492 L HN 0.654 nan 8.230 nan 0.000 0.414 493 R N 2.942 123.417 120.500 -0.043 0.000 2.711 493 R HA 0.490 4.830 4.340 -0.000 0.000 0.284 493 R C -1.807 174.501 176.300 0.013 0.000 0.968 493 R CA -0.758 55.314 56.100 -0.047 0.000 0.924 493 R CB 2.082 32.316 30.300 -0.109 0.000 1.162 493 R HN 0.566 nan 8.270 nan 0.000 0.465 494 Y N 1.326 121.476 120.300 -0.251 0.000 2.341 494 Y HA 0.266 4.816 4.550 0.001 0.000 0.338 494 Y C -1.130 174.521 175.900 -0.416 0.000 0.965 494 Y CA -1.203 56.617 58.100 -0.466 0.000 1.108 494 Y CB 1.433 39.463 38.460 -0.716 0.000 1.180 494 Y HN 0.505 nan 8.280 nan 0.000 0.458 495 D N 5.799 125.540 120.400 -1.098 0.000 2.441 495 D HA 0.102 4.742 4.640 -0.000 0.000 0.231 495 D C 0.522 176.179 176.300 -1.073 0.000 1.073 495 D CA -0.266 53.253 54.000 -0.802 0.000 0.850 495 D CB 1.010 41.546 40.800 -0.441 0.000 1.062 495 D HN 0.725 nan 8.370 nan 0.000 0.524 496 I N 4.070 124.188 120.570 -0.753 0.000 2.493 496 I HA -0.171 3.999 4.170 -0.000 0.000 0.254 496 I C 1.463 177.503 176.117 -0.128 0.000 1.160 496 I CA 1.068 62.200 61.300 -0.279 0.000 1.445 496 I CB 0.316 38.379 38.000 0.105 0.000 1.086 496 I HN 0.358 nan 8.210 nan 0.000 0.433 497 V N 0.627 120.454 119.914 -0.144 0.000 2.244 497 V HA -0.217 3.903 4.120 -0.000 0.000 0.244 497 V C 2.495 178.552 176.094 -0.063 0.000 1.042 497 V CA 2.031 64.290 62.300 -0.068 0.000 1.006 497 V CB -0.681 31.108 31.823 -0.056 0.000 0.641 497 V HN 0.329 nan 8.190 nan 0.000 0.446 498 R N -0.302 120.133 120.500 -0.108 0.000 2.299 498 R HA 0.031 4.371 4.340 -0.000 0.000 0.197 498 R C 0.495 176.764 176.300 -0.052 0.000 0.971 498 R CA 0.559 56.616 56.100 -0.073 0.000 1.030 498 R CB -0.232 30.018 30.300 -0.083 0.000 0.932 498 R HN 0.552 nan 8.270 nan 0.000 0.477 499 D N 0.806 121.145 120.400 -0.102 0.000 2.812 499 D HA -0.189 4.451 4.640 -0.000 0.000 0.237 499 D C -1.064 175.290 176.300 0.090 0.000 1.162 499 D CA 0.956 54.988 54.000 0.053 0.000 0.740 499 D CB -0.452 40.479 40.800 0.217 0.000 1.000 499 D HN 0.541 nan 8.370 nan 0.000 0.416 500 R N -0.028 120.407 120.500 -0.108 0.000 2.629 500 R HA 0.518 4.858 4.340 -0.000 0.000 0.266 500 R C -1.163 175.095 176.300 -0.070 0.000 1.051 500 R CA -1.025 55.096 56.100 0.036 0.000 0.895 500 R CB 0.573 30.893 30.300 0.033 0.000 1.246 500 R HN -0.042 nan 8.270 nan 0.000 0.459 501 Y N 1.629 122.082 120.300 0.255 0.000 2.299 501 Y HA 0.450 4.998 4.550 -0.003 0.000 0.326 501 Y C 0.219 176.172 175.900 0.088 0.000 1.164 501 Y CA -0.650 57.581 58.100 0.218 0.000 1.234 501 Y CB 1.194 39.850 38.460 0.327 0.000 1.219 501 Y HN 0.384 nan 8.280 nan 0.000 0.497 502 I N 2.916 123.578 120.570 0.153 0.000 2.382 502 I HA 0.323 4.493 4.170 -0.000 0.000 0.286 502 I C -0.114 175.995 176.117 -0.013 0.000 1.002 502 I CA -0.661 60.661 61.300 0.037 0.000 1.135 502 I CB 1.558 39.522 38.000 -0.060 0.000 1.288 502 I HN 0.438 nan 8.210 nan 0.000 0.448 503 R N 5.318 125.818 120.500 -0.000 0.000 2.870 503 R HA 0.313 4.653 4.340 -0.000 0.000 0.254 503 R C 0.599 176.812 176.300 -0.145 0.000 1.392 503 R CA -0.105 55.950 56.100 -0.076 0.000 1.322 503 R CB 0.351 30.684 30.300 0.054 0.000 1.205 503 R HN 0.655 nan 8.270 nan 0.000 0.597 504 V N 1.385 121.128 119.914 -0.285 0.000 2.392 504 V HA -0.277 3.843 4.120 -0.000 0.000 0.249 504 V C 1.982 177.960 176.094 -0.193 0.000 1.059 504 V CA 2.324 64.428 62.300 -0.326 0.000 1.051 504 V CB -0.265 31.118 31.823 -0.733 0.000 0.658 504 V HN 0.789 nan 8.190 nan 0.000 0.455 505 S N -0.930 114.674 115.700 -0.160 0.000 2.522 505 S HA -0.052 4.418 4.470 -0.000 0.000 0.227 505 S C 0.997 175.607 174.600 0.017 0.000 0.986 505 S CA 0.824 59.001 58.200 -0.039 0.000 0.929 505 S CB -0.156 63.040 63.200 -0.008 0.000 0.769 505 S HN 0.571 nan 8.310 nan 0.000 0.529 506 D N 1.907 122.312 120.400 0.007 0.000 3.068 506 D HA 0.300 4.940 4.640 -0.000 0.000 0.327 506 D C -0.575 175.743 176.300 0.030 0.000 1.361 506 D CA -0.388 53.644 54.000 0.053 0.000 0.877 506 D CB -0.898 39.964 40.800 0.103 0.000 1.088 506 D HN 0.032 nan 8.370 nan 0.000 0.489 507 N N 2.096 120.801 118.700 0.008 0.000 2.727 507 N HA -0.251 4.489 4.740 -0.000 0.000 0.249 507 N C -0.636 174.868 175.510 -0.010 0.000 1.048 507 N CA 0.744 53.793 53.050 -0.001 0.000 0.714 507 N CB -1.554 36.941 38.487 0.014 0.000 0.959 507 N HN 0.489 nan 8.380 nan 0.000 0.544 508 N N -2.446 116.234 118.700 -0.034 0.000 2.727 508 N HA -0.204 4.535 4.740 -0.000 0.000 0.249 508 N C -0.177 175.331 175.510 -0.003 0.000 1.048 508 N CA 1.504 54.529 53.050 -0.041 0.000 0.714 508 N CB -1.524 36.930 38.487 -0.055 0.000 0.959 508 N HN 0.749 nan 8.380 nan 0.000 0.544 509 T N -1.538 113.031 114.554 0.025 0.000 2.898 509 T HA 0.300 4.650 4.350 -0.000 0.000 0.301 509 T C 0.428 175.175 174.700 0.078 0.000 1.049 509 T CA -0.393 61.739 62.100 0.054 0.000 1.095 509 T CB 1.588 70.501 68.868 0.076 0.000 0.976 509 T HN 0.071 nan 8.240 nan 0.000 0.539 510 N N 0.848 119.600 118.700 0.087 0.000 2.370 510 N HA 0.562 5.302 4.740 -0.000 0.000 0.303 510 N C -0.926 174.678 175.510 0.156 0.000 1.103 510 N CA -0.687 52.434 53.050 0.118 0.000 0.848 510 N CB 1.730 40.266 38.487 0.081 0.000 1.235 510 N HN 0.636 nan 8.380 nan 0.000 0.496 511 I N 0.450 121.165 120.570 0.241 0.000 2.439 511 I HA 0.144 4.313 4.170 -0.000 0.000 0.285 511 I C 0.191 176.489 176.117 0.302 0.000 1.021 511 I CA -0.639 60.810 61.300 0.250 0.000 1.091 511 I CB 1.817 39.997 38.000 0.300 0.000 1.242 511 I HN 0.313 nan 8.210 nan 0.000 0.439 512 S N 5.128 120.939 115.700 0.184 0.000 2.523 512 S HA 0.694 5.163 4.470 -0.000 0.000 0.275 512 S C 0.184 174.894 174.600 0.184 0.000 1.281 512 S CA 0.388 58.686 58.200 0.163 0.000 1.050 512 S CB 0.639 63.892 63.200 0.087 0.000 0.937 512 S HN 1.135 nan 8.310 nan 0.000 0.492 513 G N 6.262 115.202 108.800 0.234 0.000 3.409 513 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.686 513 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.686 513 G C 0.550 175.626 174.900 0.293 0.000 1.017 513 G CA -0.175 45.035 45.100 0.183 0.000 0.854 513 G HN 1.160 nan 8.290 nan 0.000 0.508 514 W N 2.556 124.020 121.300 0.273 0.000 2.321 514 W HA -0.206 4.453 4.660 -0.002 0.000 0.306 514 W C 1.680 178.373 176.519 0.289 0.000 1.217 514 W CA 2.009 59.411 57.345 0.094 0.000 1.257 514 W CB -0.760 28.614 29.460 -0.143 0.000 1.145 514 W HN 0.820 nan 8.180 nan 0.000 0.509 515 E N 0.885 120.635 120.200 -0.750 0.000 2.338 515 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 515 E C 1.098 177.534 176.600 -0.273 0.000 1.007 515 E CA 0.967 56.905 56.400 -0.770 0.000 0.849 515 E CB -1.089 27.848 29.700 -1.272 0.000 0.774 515 E HN 0.326 nan 8.360 nan 0.000 0.506 516 N N 0.906 119.540 118.700 -0.110 0.000 2.449 516 N HA 0.025 4.765 4.740 -0.000 0.000 0.191 516 N C 1.047 176.503 175.510 -0.090 0.000 1.161 516 N CA 0.875 53.867 53.050 -0.097 0.000 0.863 516 N CB 0.752 39.192 38.487 -0.078 0.000 0.980 516 N HN 0.379 nan 8.380 nan 0.000 0.458 517 G N -0.321 108.473 108.800 -0.009 0.000 3.596 517 G HA2 0.203 4.162 3.960 -0.000 0.000 0.274 517 G HA3 0.203 4.162 3.960 -0.000 0.000 0.274 517 G C 0.041 175.021 174.900 0.133 0.000 1.007 517 G CA -0.046 44.961 45.100 -0.155 0.000 0.825 517 G HN -0.012 nan 8.290 nan 0.000 0.508 518 V N 1.118 121.049 119.914 0.029 0.000 2.509 518 V HA 0.208 4.328 4.120 -0.000 0.000 0.284 518 V C 0.929 177.002 176.094 -0.035 0.000 1.047 518 V CA -0.841 61.391 62.300 -0.114 0.000 0.952 518 V CB 1.746 33.480 31.823 -0.147 0.000 0.988 518 V HN 0.477 nan 8.190 nan 0.000 0.469 519 W N 5.038 126.212 121.300 -0.209 0.000 2.484 519 W HA 0.121 4.780 4.660 -0.001 0.000 0.320 519 W C 0.302 176.775 176.519 -0.077 0.000 1.159 519 W CA 0.461 57.737 57.345 -0.115 0.000 1.352 519 W CB 0.352 29.764 29.460 -0.080 0.000 1.185 519 W HN 0.397 nan 8.180 nan 0.000 0.470 520 K N 0.340 120.629 120.400 -0.185 0.000 2.426 520 K HA 0.438 4.758 4.320 -0.000 0.000 0.251 520 K C -0.548 176.038 176.600 -0.022 0.000 0.941 520 K CA -0.669 55.501 56.287 -0.194 0.000 0.808 520 K CB 2.674 35.098 32.500 -0.126 0.000 1.265 520 K HN 0.103 nan 8.250 nan 0.000 0.432 521 M N -0.586 119.015 119.600 0.002 0.000 2.682 521 M HA 0.493 4.973 4.480 -0.000 0.000 0.272 521 M C -1.834 174.504 176.300 0.063 0.000 1.232 521 M CA -0.858 54.471 55.300 0.049 0.000 0.849 521 M CB 2.625 35.225 32.600 -0.000 0.000 1.695 521 M HN 0.579 nan 8.290 nan 0.000 0.481 522 E N 0.148 120.382 120.200 0.056 0.000 2.335 522 E HA 0.577 4.927 4.350 -0.000 0.000 0.280 522 E C -1.084 175.511 176.600 -0.009 0.000 0.918 522 E CA -0.644 55.767 56.400 0.019 0.000 0.765 522 E CB 2.077 31.783 29.700 0.010 0.000 1.218 522 E HN 0.923 nan 8.360 nan 0.000 0.425 523 S N 1.961 117.680 115.700 0.032 0.000 3.748 523 S HA -0.121 4.349 4.470 -0.000 0.000 0.329 523 S C -0.085 174.573 174.600 0.097 0.000 1.104 523 S CA 0.762 58.989 58.200 0.046 0.000 0.954 523 S CB -1.394 61.811 63.200 0.008 0.000 0.910 523 S HN 0.551 nan 8.310 nan 0.000 0.494 524 I N 1.637 122.298 120.570 0.151 0.000 2.493 524 I HA 0.759 4.929 4.170 -0.000 0.000 0.298 524 I C 0.166 176.483 176.117 0.334 0.000 0.998 524 I CA -0.570 60.814 61.300 0.140 0.000 1.137 524 I CB 1.585 39.593 38.000 0.013 0.000 1.310 524 I HN 0.365 nan 8.210 nan 0.000 0.445 525 F N 3.762 123.693 119.950 -0.032 0.000 2.685 525 F HA 0.665 5.191 4.527 -0.000 0.000 0.315 525 F C -0.735 174.973 175.800 -0.152 0.000 1.126 525 F CA -1.319 56.710 58.000 0.049 0.000 0.950 525 F CB 1.670 40.740 39.000 0.117 0.000 1.360 525 F HN 0.345 nan 8.300 nan 0.000 0.469 526 R N 2.568 122.967 120.500 -0.170 0.000 2.229 526 R HA 0.427 4.767 4.340 -0.000 0.000 0.332 526 R C -1.398 174.705 176.300 -0.328 0.000 0.989 526 R CA -0.711 55.194 56.100 -0.324 0.000 0.842 526 R CB 1.052 31.336 30.300 -0.027 0.000 1.119 526 R HN 0.725 nan 8.270 nan 0.000 0.456 527 K N 3.571 123.610 120.400 -0.600 0.000 2.235 527 K HA 0.289 4.609 4.320 -0.000 0.000 0.266 527 K C -1.546 174.782 176.600 -0.454 0.000 0.980 527 K CA -0.585 55.396 56.287 -0.510 0.000 0.849 527 K CB 1.798 33.901 32.500 -0.661 0.000 1.098 527 K HN 0.294 nan 8.250 nan 0.000 0.445 528 V N 4.472 124.280 119.914 -0.177 0.000 2.384 528 V HA 0.312 4.432 4.120 -0.000 0.000 0.287 528 V C -0.418 175.648 176.094 -0.047 0.000 1.020 528 V CA -0.761 61.470 62.300 -0.116 0.000 0.850 528 V CB 1.384 33.189 31.823 -0.030 0.000 0.987 528 V HN 0.795 nan 8.190 nan 0.000 0.436 529 E N 4.091 124.283 120.200 -0.012 0.000 2.001 529 E HA 0.237 4.587 4.350 -0.000 0.000 0.279 529 E C 0.424 177.019 176.600 -0.009 0.000 1.045 529 E CA -0.325 56.117 56.400 0.071 0.000 0.833 529 E CB 1.077 30.931 29.700 0.256 0.000 1.077 529 E HN 0.529 nan 8.360 nan 0.000 0.397 530 K N 1.933 122.293 120.400 -0.066 0.000 2.097 530 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 530 K C 0.835 177.291 176.600 -0.239 0.000 1.050 530 K CA 1.023 57.245 56.287 -0.109 0.000 0.938 530 K CB 0.144 32.591 32.500 -0.089 0.000 0.718 530 K HN 0.335 nan 8.250 nan 0.000 0.442 531 D N -0.240 119.885 120.400 -0.458 0.000 2.144 531 D HA -0.146 4.494 4.640 -0.000 0.000 0.199 531 D C 1.124 176.800 176.300 -1.040 0.000 0.984 531 D CA 1.094 54.536 54.000 -0.930 0.000 0.834 531 D CB -0.055 39.859 40.800 -1.478 0.000 0.955 531 D HN 0.378 nan 8.370 nan 0.000 0.465 532 W N 0.026 121.349 121.300 0.038 0.000 3.008 532 W HA 0.296 4.956 4.660 -0.001 0.000 0.355 532 W C 0.182 176.729 176.519 0.045 0.000 1.095 532 W CA -0.604 56.765 57.345 0.040 0.000 1.738 532 W CB -0.094 29.394 29.460 0.047 0.000 1.091 532 W HN -0.225 nan 8.180 nan 0.000 0.574 533 N N 1.708 120.470 118.700 0.104 0.000 2.725 533 N HA -0.162 4.578 4.740 -0.000 0.000 0.251 533 N C -0.612 174.973 175.510 0.127 0.000 1.031 533 N CA 0.784 53.885 53.050 0.085 0.000 0.720 533 N CB -0.687 37.841 38.487 0.069 0.000 0.930 533 N HN 0.010 nan 8.380 nan 0.000 0.543 534 M N 0.420 120.116 119.600 0.160 0.000 2.530 534 M HA 0.504 4.983 4.480 -0.000 0.000 0.307 534 M C -0.054 176.316 176.300 0.116 0.000 1.161 534 M CA -0.708 54.710 55.300 0.196 0.000 0.903 534 M CB 2.077 34.869 32.600 0.321 0.000 1.711 534 M HN -0.115 nan 8.290 nan 0.000 0.451 535 V N 4.329 124.314 119.914 0.118 0.000 2.876 535 V HA 0.909 5.028 4.120 -0.000 0.000 0.312 535 V C -2.027 174.136 176.094 0.116 0.000 1.085 535 V CA -0.255 62.032 62.300 -0.022 0.000 0.945 535 V CB 2.570 34.391 31.823 -0.003 0.000 1.017 535 V HN 0.905 nan 8.190 nan 0.000 0.428 536 Y N 2.927 123.246 120.300 0.033 0.000 2.702 536 Y HA 0.659 5.209 4.550 -0.000 0.000 0.336 536 Y C -1.739 174.093 175.900 -0.112 0.000 1.203 536 Y CA -1.542 56.568 58.100 0.017 0.000 1.072 536 Y CB 0.973 39.444 38.460 0.019 0.000 1.327 536 Y HN 0.519 nan 8.280 nan 0.000 0.456 537 L N 2.569 123.824 121.223 0.052 0.000 2.292 537 L HA 0.908 5.248 4.340 -0.000 0.000 0.284 537 L C 0.184 177.017 176.870 -0.061 0.000 1.065 537 L CA -0.631 54.081 54.840 -0.213 0.000 0.806 537 L CB 1.284 43.145 42.059 -0.329 0.000 1.175 537 L HN 0.952 nan 8.230 nan 0.000 0.431 538 A N 3.970 126.695 122.820 -0.159 0.000 2.483 538 A HA 0.770 5.090 4.320 -0.000 0.000 0.286 538 A C -0.690 176.973 177.584 0.132 0.000 1.207 538 A CA -0.871 51.206 52.037 0.067 0.000 0.764 538 A CB 1.344 20.538 19.000 0.324 0.000 1.341 538 A HN 0.698 nan 8.150 nan 0.000 0.428 539 R N 0.794 121.477 120.500 0.305 0.000 2.560 539 R HA 0.306 4.646 4.340 -0.000 0.000 0.270 539 R C -0.511 176.095 176.300 0.511 0.000 1.074 539 R CA -0.624 55.671 56.100 0.326 0.000 1.140 539 R CB 0.513 30.965 30.300 0.253 0.000 1.073 539 R HN 0.551 nan 8.270 nan 0.000 0.527 540 K N 2.113 122.686 120.400 0.288 0.000 2.382 540 K HA -0.043 4.277 4.320 -0.000 0.000 0.275 540 K C 0.266 176.809 176.600 -0.095 0.000 1.009 540 K CA 0.073 56.372 56.287 0.019 0.000 0.970 540 K CB 0.544 33.004 32.500 -0.065 0.000 0.934 540 K HN 0.565 nan 8.250 nan 0.000 0.479 541 E N 0.229 120.146 120.200 -0.470 0.000 2.413 541 E HA -0.013 4.337 4.350 -0.000 0.000 0.263 541 E C 0.768 177.266 176.600 -0.170 0.000 1.015 541 E CA 0.870 56.909 56.400 -0.601 0.000 0.916 541 E CB 0.221 29.416 29.700 -0.842 0.000 0.947 541 E HN 0.751 nan 8.360 nan 0.000 0.440 542 G N 2.995 111.800 108.800 0.008 0.000 2.234 542 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 542 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 542 G C 0.188 175.134 174.900 0.076 0.000 0.987 542 G CA 0.453 45.581 45.100 0.046 0.000 0.625 542 G HN 0.891 nan 8.290 nan 0.000 0.532 543 S N -0.149 115.610 115.700 0.098 0.000 2.584 543 S HA 0.695 5.165 4.470 -0.000 0.000 0.273 543 S C 1.097 175.786 174.600 0.147 0.000 1.311 543 S CA 0.669 58.935 58.200 0.110 0.000 1.034 543 S CB 1.949 65.209 63.200 0.100 0.000 0.939 543 S HN 0.503 nan 8.310 nan 0.000 0.513 544 S N 1.033 116.825 115.700 0.153 0.000 2.524 544 S HA 0.297 4.766 4.470 -0.000 0.000 0.216 544 S C -0.484 174.275 174.600 0.264 0.000 0.987 544 S CA -0.154 58.150 58.200 0.173 0.000 0.909 544 S CB -0.488 62.793 63.200 0.134 0.000 0.781 544 S HN 0.723 nan 8.310 nan 0.000 0.521 545 F N 0.927 120.915 119.950 0.064 0.000 2.615 545 F HA 0.675 5.202 4.527 0.000 0.000 0.312 545 F C -1.203 174.641 175.800 0.073 0.000 1.119 545 F CA -1.248 56.787 58.000 0.058 0.000 0.979 545 F CB 0.830 39.853 39.000 0.039 0.000 1.266 545 F HN -0.087 nan 8.300 nan 0.000 0.444 546 A N 4.281 126.697 122.820 -0.674 0.000 2.556 546 A HA 0.816 5.136 4.320 -0.000 0.000 0.294 546 A C -2.518 174.601 177.584 -0.774 0.000 1.091 546 A CA -0.654 51.013 52.037 -0.616 0.000 0.704 546 A CB 1.629 20.501 19.000 -0.213 0.000 1.300 546 A HN 1.051 nan 8.150 nan 0.000 0.406 547 Y N -0.033 119.904 120.300 -0.605 0.000 2.571 547 Y HA 0.761 5.311 4.550 0.001 0.000 0.341 547 Y C -1.463 174.290 175.900 -0.245 0.000 1.076 547 Y CA -0.859 56.996 58.100 -0.407 0.000 1.029 547 Y CB 1.632 39.893 38.460 -0.331 0.000 1.308 547 Y HN 0.892 nan 8.280 nan 0.000 0.461 548 I N 4.323 124.420 120.570 -0.788 0.000 2.752 548 I HA 0.685 4.855 4.170 -0.000 0.000 0.295 548 I C -1.613 173.894 176.117 -1.016 0.000 1.219 548 I CA -0.287 60.565 61.300 -0.747 0.000 1.030 548 I CB 1.924 39.605 38.000 -0.532 0.000 1.259 548 I HN 0.801 nan 8.210 nan 0.000 0.423 549 S N 5.389 120.588 115.700 -0.836 0.000 2.588 549 S HA 0.693 5.163 4.470 -0.000 0.000 0.275 549 S C -1.866 172.488 174.600 -0.411 0.000 1.130 549 S CA -0.738 57.203 58.200 -0.432 0.000 0.855 549 S CB 1.844 65.033 63.200 -0.020 0.000 1.116 549 S HN 0.655 nan 8.310 nan 0.000 0.472 550 W N 0.606 122.017 121.300 0.184 0.000 2.915 550 W HA 0.609 5.269 4.660 -0.000 0.000 0.337 550 W C -0.414 175.950 176.519 -0.258 0.000 1.102 550 W CA -0.677 56.707 57.345 0.066 0.000 1.224 550 W CB 2.503 32.091 29.460 0.215 0.000 1.416 550 W HN 0.813 nan 8.180 nan 0.000 0.503 551 K N 2.138 122.275 120.400 -0.438 0.000 2.464 551 K HA 0.639 4.959 4.320 -0.000 0.000 0.253 551 K C -1.884 174.185 176.600 -0.885 0.000 0.933 551 K CA -0.492 55.409 56.287 -0.642 0.000 0.801 551 K CB 1.736 33.744 32.500 -0.821 0.000 1.271 551 K HN 0.265 nan 8.250 nan 0.000 0.430 552 F N 1.981 121.896 119.950 -0.058 0.000 2.536 552 F HA 0.388 4.914 4.527 -0.002 0.000 0.322 552 F C -0.082 175.648 175.800 -0.116 0.000 1.144 552 F CA -0.807 57.129 58.000 -0.107 0.000 0.924 552 F CB 1.882 40.739 39.000 -0.237 0.000 1.181 552 F HN 0.286 nan 8.300 nan 0.000 0.438 553 E N 1.880 122.090 120.200 0.017 0.000 2.248 553 E HA 0.472 4.822 4.350 -0.000 0.000 0.267 553 E C -0.421 176.165 176.600 -0.023 0.000 0.877 553 E CA -0.346 56.045 56.400 -0.016 0.000 0.759 553 E CB 2.096 31.755 29.700 -0.068 0.000 1.182 553 E HN 0.907 nan 8.360 nan 0.000 0.418 554 C N 1.316 120.603 119.300 -0.022 0.000 3.882 554 C HA 0.487 4.947 4.460 -0.000 0.000 0.340 554 C C 1.826 176.762 174.990 -0.091 0.000 1.563 554 C CA 0.391 59.340 59.018 -0.115 0.000 1.870 554 C CB -0.590 27.044 27.740 -0.177 0.000 2.795 554 C HN 0.672 nan 8.230 nan 0.000 0.692 555 G N 2.123 110.903 108.800 -0.034 0.000 2.433 555 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.216 555 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.216 555 G C 1.180 176.058 174.900 -0.037 0.000 1.186 555 G CA 1.376 46.463 45.100 -0.023 0.000 0.779 555 G HN 0.960 nan 8.290 nan 0.000 0.543 556 S N -0.012 115.664 115.700 -0.040 0.000 3.455 556 S HA 0.581 5.051 4.470 -0.000 0.000 0.288 556 S C 0.600 175.165 174.600 -0.058 0.000 1.231 556 S CA 0.545 58.720 58.200 -0.041 0.000 1.031 556 S CB 0.356 63.534 63.200 -0.037 0.000 1.570 556 S HN 1.423 nan 8.310 nan 0.000 0.519 557 A N 1.900 124.681 122.820 -0.064 0.000 2.415 557 A HA 0.470 4.789 4.320 -0.000 0.000 0.219 557 A C 1.238 178.774 177.584 -0.081 0.000 2.882 557 A CA -0.033 51.953 52.037 -0.085 0.000 1.551 557 A CB -1.084 17.831 19.000 -0.142 0.000 0.227 557 A HN 2.222 nan 8.150 nan 0.000 0.538 558 G N -0.552 108.210 108.800 -0.063 0.000 2.132 558 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.228 558 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.228 558 G C -0.127 174.747 174.900 -0.044 0.000 1.000 558 G CA 0.476 45.551 45.100 -0.041 0.000 0.693 558 G HN 1.116 nan 8.290 nan 0.000 0.515 559 L N -0.387 120.792 121.223 -0.073 0.000 2.354 559 L HA 0.791 5.130 4.340 -0.000 0.000 0.264 559 L C 0.293 177.179 176.870 0.028 0.000 1.008 559 L CA -1.188 53.615 54.840 -0.061 0.000 0.819 559 L CB 2.261 44.151 42.059 -0.282 0.000 1.339 559 L HN 0.338 nan 8.230 nan 0.000 0.420 560 K N 0.311 120.790 120.400 0.132 0.000 2.395 560 K HA 0.710 5.029 4.320 -0.000 0.000 0.247 560 K C -1.238 175.540 176.600 0.296 0.000 0.973 560 K CA -0.885 55.508 56.287 0.177 0.000 0.828 560 K CB 2.128 34.696 32.500 0.113 0.000 1.272 560 K HN 0.201 nan 8.250 nan 0.000 0.439 561 V N 2.015 122.072 119.914 0.239 0.000 2.686 561 V HA -0.043 4.076 4.120 -0.000 0.000 0.295 561 V C 0.441 176.594 176.094 0.097 0.000 1.055 561 V CA 0.237 62.636 62.300 0.166 0.000 1.050 561 V CB 1.094 32.997 31.823 0.134 0.000 0.984 561 V HN 1.011 nan 8.190 nan 0.000 0.482 562 D N 1.957 122.366 120.400 0.015 0.000 2.999 562 D HA 0.102 4.741 4.640 -0.000 0.000 0.273 562 D C 0.767 177.076 176.300 0.015 0.000 1.485 562 D CA 1.093 55.102 54.000 0.015 0.000 1.101 562 D CB 0.566 41.362 40.800 -0.006 0.000 1.109 562 D HN 0.706 nan 8.370 nan 0.000 0.368 563 T N -1.190 113.344 114.554 -0.033 0.000 2.908 563 T HA 0.692 5.042 4.350 -0.000 0.000 0.290 563 T C -0.699 173.984 174.700 -0.028 0.000 1.034 563 T CA -0.796 61.308 62.100 0.007 0.000 1.010 563 T CB 1.896 70.752 68.868 -0.020 0.000 1.068 563 T HN -0.100 nan 8.240 nan 0.000 0.481 564 V N 2.224 122.180 119.914 0.069 0.000 2.483 564 V HA 0.608 4.728 4.120 -0.000 0.000 0.297 564 V C -0.256 175.884 176.094 0.076 0.000 1.027 564 V CA -0.755 61.548 62.300 0.005 0.000 0.855 564 V CB 1.851 33.652 31.823 -0.037 0.000 0.995 564 V HN 1.108 nan 8.190 nan 0.000 0.424 565 S N 5.901 121.577 115.700 -0.041 0.000 2.454 565 S HA 0.745 5.214 4.470 -0.000 0.000 0.306 565 S C -0.642 173.922 174.600 -0.061 0.000 1.100 565 S CA -0.532 57.647 58.200 -0.035 0.000 1.087 565 S CB 1.299 64.423 63.200 -0.126 0.000 1.019 565 S HN 0.481 nan 8.310 nan 0.000 0.480 566 I N 2.621 123.198 120.570 0.013 0.000 2.582 566 I HA 0.485 4.655 4.170 -0.000 0.000 0.292 566 I C -0.118 175.957 176.117 -0.070 0.000 1.066 566 I CA -0.541 60.729 61.300 -0.050 0.000 1.053 566 I CB 2.066 40.048 38.000 -0.030 0.000 1.241 566 I HN 0.540 nan 8.210 nan 0.000 0.421 567 R N 3.246 123.668 120.500 -0.129 0.000 2.439 567 R HA 0.695 5.034 4.340 -0.000 0.000 0.310 567 R C -1.086 175.091 176.300 -0.206 0.000 0.955 567 R CA -0.077 55.937 56.100 -0.143 0.000 0.853 567 R CB 1.985 32.215 30.300 -0.117 0.000 1.171 567 R HN 0.828 nan 8.270 nan 0.000 0.449 568 T N 0.737 115.114 114.554 -0.295 0.000 2.812 568 T HA 0.497 4.846 4.350 -0.000 0.000 0.294 568 T C -1.759 172.713 174.700 -0.380 0.000 1.159 568 T CA -0.445 61.394 62.100 -0.435 0.000 1.008 568 T CB 1.712 69.987 68.868 -0.988 0.000 1.289 568 T HN 0.505 nan 8.240 nan 0.000 0.514 569 S N 1.084 116.620 115.700 -0.274 0.000 2.603 569 S HA 0.696 5.166 4.470 -0.000 0.000 0.274 569 S C -1.283 173.372 174.600 0.092 0.000 1.168 569 S CA -0.153 58.020 58.200 -0.044 0.000 0.963 569 S CB 0.804 64.062 63.200 0.096 0.000 1.078 569 S HN 1.206 nan 8.310 nan 0.000 0.477 570 S N 3.191 118.974 115.700 0.139 0.000 2.607 570 S HA 0.808 5.278 4.470 -0.000 0.000 0.273 570 S C -1.422 173.181 174.600 0.005 0.000 1.148 570 S CA -0.788 57.497 58.200 0.142 0.000 0.833 570 S CB 1.928 65.328 63.200 0.333 0.000 1.130 570 S HN 0.790 nan 8.310 nan 0.000 0.470 571 Q N 0.516 120.254 119.800 -0.103 0.000 2.285 571 Q HA 0.727 5.067 4.340 -0.000 0.000 0.269 571 Q C -1.549 174.208 176.000 -0.405 0.000 1.030 571 Q CA -0.127 55.508 55.803 -0.281 0.000 0.788 571 Q CB 2.321 30.860 28.738 -0.333 0.000 1.266 571 Q HN 0.812 nan 8.270 nan 0.000 0.438 572 S N 3.021 118.432 115.700 -0.483 0.000 2.568 572 S HA 0.794 5.264 4.470 -0.000 0.000 0.302 572 S C -1.200 172.989 174.600 -0.684 0.000 1.082 572 S CA -0.416 57.536 58.200 -0.414 0.000 1.009 572 S CB 0.659 63.748 63.200 -0.185 0.000 1.069 572 S HN 0.513 nan 8.310 nan 0.000 0.500 573 F N 1.147 121.009 119.950 -0.146 0.000 2.588 573 F HA 0.478 5.004 4.527 -0.001 0.000 0.314 573 F C 0.828 176.398 175.800 -0.383 0.000 1.069 573 F CA -0.698 57.152 58.000 -0.250 0.000 0.931 573 F CB 1.150 39.983 39.000 -0.278 0.000 1.260 573 F HN 0.561 nan 8.300 nan 0.000 0.465 574 E N -0.039 120.059 120.200 -0.170 0.000 3.333 574 E HA -0.304 4.046 4.350 -0.000 0.000 0.342 574 E C 1.207 177.736 176.600 -0.118 0.000 1.501 574 E CA 1.469 57.734 56.400 -0.225 0.000 1.770 574 E CB -1.466 27.948 29.700 -0.476 0.000 1.817 574 E HN 0.646 nan 8.360 nan 0.000 0.485 575 S N 1.083 116.739 115.700 -0.072 0.000 2.631 575 S HA 0.242 4.712 4.470 -0.000 0.000 0.217 575 S C 0.961 175.564 174.600 0.005 0.000 0.958 575 S CA 0.500 58.690 58.200 -0.016 0.000 0.920 575 S CB -0.168 63.041 63.200 0.015 0.000 0.776 575 S HN 0.707 nan 8.310 nan 0.000 0.517 576 G N 1.093 109.895 108.800 0.005 0.000 2.484 576 G HA2 0.390 4.349 3.960 -0.000 0.000 0.235 576 G HA3 0.390 4.349 3.960 -0.000 0.000 0.235 576 G C -0.518 174.381 174.900 -0.002 0.000 1.282 576 G CA -0.145 44.975 45.100 0.034 0.000 0.857 576 G HN 0.443 nan 8.290 nan 0.000 0.571 577 S N 0.258 115.965 115.700 0.013 0.000 2.594 577 S HA 0.552 5.022 4.470 -0.000 0.000 0.296 577 S C -0.789 173.803 174.600 -0.014 0.000 1.124 577 S CA -0.692 57.511 58.200 0.005 0.000 1.011 577 S CB 1.563 64.778 63.200 0.026 0.000 1.016 577 S HN 0.600 nan 8.310 nan 0.000 0.485 578 V N 5.911 125.802 119.914 -0.039 0.000 2.448 578 V HA 0.587 4.707 4.120 -0.000 0.000 0.295 578 V C -0.153 175.883 176.094 -0.096 0.000 1.025 578 V CA -0.747 61.478 62.300 -0.126 0.000 0.859 578 V CB 1.603 33.314 31.823 -0.186 0.000 0.988 578 V HN 0.841 nan 8.190 nan 0.000 0.431 579 R N 3.358 123.776 120.500 -0.137 0.000 2.387 579 R HA 0.475 4.814 4.340 -0.000 0.000 0.314 579 R C -1.659 174.575 176.300 -0.110 0.000 0.958 579 R CA -0.391 55.696 56.100 -0.022 0.000 0.846 579 R CB 1.823 32.152 30.300 0.047 0.000 1.147 579 R HN 0.643 nan 8.270 nan 0.000 0.447 580 W N 2.992 124.337 121.300 0.075 0.000 2.475 580 W HA 0.433 5.093 4.660 -0.000 0.000 0.317 580 W C -0.058 176.511 176.519 0.083 0.000 1.046 580 W CA -0.559 56.837 57.345 0.085 0.000 1.215 580 W CB 1.527 31.026 29.460 0.065 0.000 1.335 580 W HN 0.179 nan 8.180 nan 0.000 0.471 581 K N 2.913 123.506 120.400 0.321 0.000 2.426 581 K HA 0.658 4.977 4.320 -0.000 0.000 0.251 581 K C -1.745 174.973 176.600 0.196 0.000 0.941 581 K CA -1.369 55.050 56.287 0.220 0.000 0.808 581 K CB 2.742 35.356 32.500 0.189 0.000 1.265 581 K HN 0.238 nan 8.250 nan 0.000 0.432 582 L N 3.022 124.308 121.223 0.105 0.000 2.333 582 L HA 0.518 4.858 4.340 -0.000 0.000 0.280 582 L C -1.168 175.732 176.870 0.050 0.000 1.004 582 L CA -0.075 54.760 54.840 -0.009 0.000 0.820 582 L CB 1.052 42.998 42.059 -0.189 0.000 1.247 582 L HN 0.696 nan 8.230 nan 0.000 0.416 583 R N 2.315 122.813 120.500 -0.004 0.000 2.668 583 R HA 0.821 5.161 4.340 -0.000 0.000 0.272 583 R C -1.075 175.282 176.300 0.096 0.000 1.019 583 R CA -0.570 55.629 56.100 0.165 0.000 0.894 583 R CB 1.412 31.817 30.300 0.175 0.000 1.228 583 R HN 0.605 nan 8.270 nan 0.000 0.460 584 S N 0.014 115.878 115.700 0.274 0.000 2.776 584 S HA 0.163 4.632 4.470 -0.000 0.000 0.306 584 S C 0.965 175.655 174.600 0.150 0.000 1.114 584 S CA -0.381 57.940 58.200 0.202 0.000 0.973 584 S CB 1.252 64.649 63.200 0.328 0.000 1.250 584 S HN 0.813 nan 8.310 nan 0.000 0.549 585 E N 1.000 121.268 120.200 0.112 0.000 2.118 585 E HA -0.196 4.153 4.350 -0.000 0.000 0.195 585 E C 1.401 178.052 176.600 0.084 0.000 0.992 585 E CA 2.272 58.722 56.400 0.084 0.000 0.804 585 E CB -1.296 28.443 29.700 0.065 0.000 0.741 585 E HN 0.836 nan 8.360 nan 0.000 0.458 586 T N -2.902 111.708 114.554 0.094 0.000 3.040 586 T HA 0.704 5.053 4.350 -0.000 0.000 0.266 586 T C 0.372 175.102 174.700 0.049 0.000 1.005 586 T CA -0.058 62.079 62.100 0.062 0.000 0.906 586 T CB 0.577 69.471 68.868 0.044 0.000 1.082 586 T HN 0.409 nan 8.240 nan 0.000 0.531 587 A N 0.657 123.532 122.820 0.091 0.000 2.572 587 A HA 0.829 5.149 4.320 -0.000 0.000 0.295 587 A C -1.418 176.279 177.584 0.187 0.000 1.072 587 A CA -0.906 51.152 52.037 0.035 0.000 0.691 587 A CB 2.037 20.914 19.000 -0.205 0.000 1.291 587 A HN 0.327 nan 8.150 nan 0.000 0.404 588 Q N -0.022 119.851 119.800 0.121 0.000 2.340 588 Q HA 0.636 4.976 4.340 -0.000 0.000 0.276 588 Q C -1.748 174.327 176.000 0.124 0.000 1.048 588 Q CA -0.696 55.228 55.803 0.201 0.000 0.832 588 Q CB 2.552 31.372 28.738 0.136 0.000 1.373 588 Q HN 1.664 nan 8.270 nan 0.000 0.409 589 V N 0.702 120.715 119.914 0.164 0.000 2.789 589 V HA 0.676 4.795 4.120 -0.000 0.000 0.311 589 V C -1.139 174.984 176.094 0.047 0.000 1.073 589 V CA -0.984 61.345 62.300 0.048 0.000 0.921 589 V CB 2.110 33.874 31.823 -0.098 0.000 1.009 589 V HN 0.800 nan 8.190 nan 0.000 0.426 590 N N 3.803 122.540 118.700 0.061 0.000 2.488 590 N HA 0.554 5.294 4.740 -0.000 0.000 0.274 590 N C -0.473 175.090 175.510 0.088 0.000 1.111 590 N CA -0.096 53.011 53.050 0.095 0.000 0.974 590 N CB 1.403 39.951 38.487 0.102 0.000 1.089 590 N HN 0.739 nan 8.380 nan 0.000 0.465 591 L N 1.392 122.692 121.223 0.128 0.000 2.387 591 L HA 0.543 4.883 4.340 -0.000 0.000 0.266 591 L C 0.145 177.092 176.870 0.128 0.000 1.059 591 L CA -0.948 53.960 54.840 0.113 0.000 0.801 591 L CB 0.896 42.997 42.059 0.070 0.000 1.223 591 L HN 0.176 nan 8.230 nan 0.000 0.456 592 L N 0.699 121.957 121.223 0.059 0.000 2.305 592 L HA 0.407 4.747 4.340 -0.000 0.000 0.284 592 L C 0.740 177.547 176.870 -0.107 0.000 1.013 592 L CA -0.438 54.418 54.840 0.028 0.000 0.819 592 L CB 1.511 43.589 42.059 0.031 0.000 1.227 592 L HN 0.752 nan 8.230 nan 0.000 0.417 593 G N 0.881 109.601 108.800 -0.132 0.000 3.574 593 G HA2 0.003 3.963 3.960 -0.000 0.000 0.262 593 G HA3 0.003 3.963 3.960 -0.000 0.000 0.262 593 G C 0.478 175.309 174.900 -0.115 0.000 1.231 593 G CA -0.218 44.705 45.100 -0.294 0.000 1.608 593 G HN 0.809 nan 8.290 nan 0.000 0.628 594 D N -0.481 119.863 120.400 -0.093 0.000 2.342 594 D HA 0.044 4.684 4.640 -0.000 0.000 0.221 594 D C 0.999 177.262 176.300 -0.061 0.000 1.101 594 D CA -0.470 53.496 54.000 -0.057 0.000 0.837 594 D CB -0.058 40.718 40.800 -0.039 0.000 0.938 594 D HN 0.333 nan 8.370 nan 0.000 0.508 595 K N -1.121 119.229 120.400 -0.085 0.000 3.467 595 K HA -0.178 4.142 4.320 -0.000 0.000 0.309 595 K C -0.705 175.853 176.600 -0.070 0.000 1.350 595 K CA 0.509 56.754 56.287 -0.070 0.000 0.934 595 K CB -2.142 30.334 32.500 -0.040 0.000 1.312 595 K HN 0.324 nan 8.250 nan 0.000 0.461 596 N N 0.778 119.434 118.700 -0.074 0.000 2.443 596 N HA 0.390 5.130 4.740 -0.000 0.000 0.295 596 N C -0.985 174.480 175.510 -0.074 0.000 1.076 596 N CA -0.790 52.221 53.050 -0.066 0.000 0.919 596 N CB 1.195 39.650 38.487 -0.054 0.000 1.176 596 N HN 0.017 nan 8.380 nan 0.000 0.487 597 L N 2.510 123.687 121.223 -0.077 0.000 2.313 597 L HA 0.337 4.677 4.340 -0.000 0.000 0.282 597 L C -0.449 176.364 176.870 -0.094 0.000 1.092 597 L CA 0.257 55.045 54.840 -0.086 0.000 0.831 597 L CB -0.130 41.872 42.059 -0.096 0.000 1.159 597 L HN 0.485 nan 8.230 nan 0.000 0.442 598 R N 3.262 123.710 120.500 -0.087 0.000 2.686 598 R HA 0.596 4.936 4.340 -0.000 0.000 0.286 598 R C -0.801 175.333 176.300 -0.276 0.000 0.969 598 R CA -0.780 55.204 56.100 -0.194 0.000 0.898 598 R CB 2.037 32.227 30.300 -0.184 0.000 1.183 598 R HN 0.591 nan 8.270 nan 0.000 0.456 599 S N 1.653 117.099 115.700 -0.423 0.000 2.475 599 S HA 0.513 4.983 4.470 -0.000 0.000 0.298 599 S C -1.344 172.915 174.600 -0.568 0.000 1.119 599 S CA -0.480 57.522 58.200 -0.330 0.000 1.085 599 S CB 0.668 63.752 63.200 -0.193 0.000 1.028 599 S HN 0.342 nan 8.310 nan 0.000 0.489 600 Y N 1.146 121.473 120.300 0.045 0.000 2.373 600 Y HA 0.344 4.894 4.550 -0.001 0.000 0.336 600 Y C 0.853 176.797 175.900 0.072 0.000 0.979 600 Y CA -0.814 57.335 58.100 0.083 0.000 1.080 600 Y CB 1.113 39.713 38.460 0.233 0.000 1.190 600 Y HN 0.669 nan 8.280 nan 0.000 0.446 601 N N 1.142 119.908 118.700 0.110 0.000 2.398 601 N HA -0.062 4.678 4.740 -0.000 0.000 0.188 601 N C 0.023 175.509 175.510 -0.041 0.000 1.122 601 N CA 0.218 53.293 53.050 0.042 0.000 0.866 601 N CB 0.226 38.712 38.487 -0.002 0.000 0.970 601 N HN 0.720 nan 8.380 nan 0.000 0.462 602 D N 0.063 120.349 120.400 -0.191 0.000 2.264 602 D HA -0.105 4.535 4.640 -0.000 0.000 0.208 602 D C 0.339 176.219 176.300 -0.700 0.000 0.966 602 D CA 0.995 54.661 54.000 -0.556 0.000 0.864 602 D CB -0.002 40.273 40.800 -0.874 0.000 0.933 602 D HN 0.376 nan 8.370 nan 0.000 0.499 603 F N 0.144 120.121 119.950 0.045 0.000 2.639 603 F HA 0.206 4.733 4.527 0.000 0.000 0.302 603 F C 0.886 176.705 175.800 0.032 0.000 1.097 603 F CA -0.650 57.370 58.000 0.034 0.000 1.294 603 F CB -0.142 38.875 39.000 0.029 0.000 1.027 603 F HN -0.239 nan 8.300 nan 0.000 0.550 604 S N 0.313 116.077 115.700 0.107 0.000 2.537 604 S HA 0.442 4.912 4.470 -0.000 0.000 0.286 604 S C 1.276 175.923 174.600 0.077 0.000 1.299 604 S CA 0.314 58.566 58.200 0.087 0.000 1.067 604 S CB 1.004 64.233 63.200 0.049 0.000 0.864 604 S HN 0.832 nan 8.310 nan 0.000 0.494 605 G N 2.117 110.970 108.800 0.088 0.000 2.258 605 G HA2 -0.064 3.895 3.960 -0.000 0.000 0.233 605 G HA3 -0.064 3.895 3.960 -0.000 0.000 0.233 605 G C 0.373 175.331 174.900 0.095 0.000 1.006 605 G CA -0.041 45.107 45.100 0.079 0.000 0.620 605 G HN 1.723 nan 8.290 nan 0.000 0.511 606 A N 0.504 123.400 122.820 0.126 0.000 2.425 606 A HA 0.622 4.941 4.320 -0.000 0.000 0.242 606 A C 1.500 179.156 177.584 0.120 0.000 1.077 606 A CA 1.679 53.795 52.037 0.132 0.000 0.781 606 A CB 0.312 19.423 19.000 0.185 0.000 1.020 606 A HN 1.494 nan 8.150 nan 0.000 0.494 607 T N -1.827 112.781 114.554 0.090 0.000 3.054 607 T HA 0.356 4.706 4.350 -0.000 0.000 0.255 607 T C 0.073 174.808 174.700 0.058 0.000 1.035 607 T CA 0.455 62.599 62.100 0.072 0.000 0.941 607 T CB -0.516 68.377 68.868 0.040 0.000 1.026 607 T HN 0.916 nan 8.240 nan 0.000 0.533 608 E N 0.164 120.400 120.200 0.060 0.000 2.380 608 E HA 0.538 4.888 4.350 -0.000 0.000 0.281 608 E C -1.467 175.154 176.600 0.035 0.000 0.999 608 E CA -1.304 55.116 56.400 0.033 0.000 0.800 608 E CB 2.127 31.806 29.700 -0.036 0.000 1.228 608 E HN 0.182 nan 8.360 nan 0.000 0.436 609 V N -0.980 118.960 119.914 0.044 0.000 2.876 609 V HA 0.820 4.940 4.120 -0.000 0.000 0.312 609 V C -0.822 175.328 176.094 0.092 0.000 1.085 609 V CA -0.427 61.873 62.300 -0.001 0.000 0.945 609 V CB 1.862 33.578 31.823 -0.180 0.000 1.017 609 V HN 0.770 nan 8.190 nan 0.000 0.428 610 T N 5.265 119.848 114.554 0.047 0.000 2.824 610 T HA 0.663 5.012 4.350 -0.000 0.000 0.282 610 T C -0.822 173.998 174.700 0.201 0.000 0.993 610 T CA -0.227 61.941 62.100 0.112 0.000 0.967 610 T CB 1.382 70.275 68.868 0.041 0.000 0.960 610 T HN 0.930 nan 8.240 nan 0.000 0.441 611 L N 4.201 125.653 121.223 0.382 0.000 2.282 611 L HA 0.608 4.948 4.340 -0.000 0.000 0.288 611 L C -0.129 177.047 176.870 0.510 0.000 1.033 611 L CA -0.189 54.921 54.840 0.450 0.000 0.807 611 L CB 0.591 42.995 42.059 0.575 0.000 1.209 611 L HN 0.764 nan 8.230 nan 0.000 0.423 612 E N 4.372 124.802 120.200 0.384 0.000 2.317 612 E HA 0.833 5.183 4.350 -0.000 0.000 0.270 612 E C -1.711 174.930 176.600 0.067 0.000 0.885 612 E CA -1.276 55.212 56.400 0.146 0.000 0.760 612 E CB 1.898 31.670 29.700 0.120 0.000 1.227 612 E HN 0.680 nan 8.360 nan 0.000 0.434 613 A N 2.514 125.159 122.820 -0.291 0.000 2.343 613 A HA 0.463 4.783 4.320 -0.000 0.000 0.316 613 A C -0.884 176.468 177.584 -0.387 0.000 1.104 613 A CA -0.750 50.911 52.037 -0.628 0.000 0.768 613 A CB 1.135 19.366 19.000 -1.282 0.000 1.213 613 A HN 0.664 nan 8.150 nan 0.000 0.456 614 E N 1.574 121.658 120.200 -0.193 0.000 2.145 614 E HA 0.482 4.832 4.350 -0.000 0.000 0.270 614 E C -1.550 175.036 176.600 -0.023 0.000 0.906 614 E CA -0.562 55.881 56.400 0.073 0.000 0.761 614 E CB 1.768 31.661 29.700 0.322 0.000 1.116 614 E HN 0.473 nan 8.360 nan 0.000 0.408 615 L N 2.851 124.041 121.223 -0.056 0.000 2.296 615 L HA 0.438 4.778 4.340 -0.000 0.000 0.286 615 L C -0.089 176.854 176.870 0.122 0.000 1.023 615 L CA -0.075 54.739 54.840 -0.042 0.000 0.812 615 L CB 1.410 43.399 42.059 -0.116 0.000 1.223 615 L HN 0.572 nan 8.230 nan 0.000 0.421 616 S N 2.146 117.926 115.700 0.133 0.000 2.688 616 S HA 0.913 5.383 4.470 -0.000 0.000 0.275 616 S C -0.404 174.267 174.600 0.119 0.000 1.175 616 S CA -1.003 57.307 58.200 0.184 0.000 0.818 616 S CB 1.959 65.290 63.200 0.219 0.000 1.157 616 S HN 0.643 nan 8.310 nan 0.000 0.482 617 R N -0.353 120.217 120.500 0.117 0.000 3.995 617 R HA 0.185 4.525 4.340 -0.000 0.000 0.396 617 R C 0.584 176.959 176.300 0.125 0.000 0.241 617 R CA 0.767 56.925 56.100 0.098 0.000 1.272 617 R CB -1.905 28.436 30.300 0.069 0.000 1.078 617 R HN 2.558 nan 8.270 nan 0.000 0.526 618 G N 0.297 109.182 108.800 0.142 0.000 2.663 618 G HA2 0.057 4.017 3.960 -0.000 0.000 0.686 618 G HA3 0.057 4.017 3.960 -0.000 0.000 0.686 618 G C -1.819 173.232 174.900 0.251 0.000 1.288 618 G CA -0.107 45.157 45.100 0.274 0.000 0.836 618 G HN 0.606 nan 8.290 nan 0.000 0.584 619 D N 0.710 121.352 120.400 0.404 0.000 2.502 619 D HA 0.690 5.330 4.640 -0.000 0.000 0.249 619 D C 1.001 177.397 176.300 0.160 0.000 1.092 619 D CA 1.479 55.612 54.000 0.223 0.000 0.839 619 D CB 1.032 41.940 40.800 0.181 0.000 1.264 619 D HN 1.791 nan 8.370 nan 0.000 0.511 620 G N 3.091 111.951 108.800 0.099 0.000 2.552 620 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.265 620 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.265 620 G C 0.589 175.529 174.900 0.067 0.000 1.234 620 G CA 0.178 45.323 45.100 0.075 0.000 0.944 620 G HN 0.462 nan 8.290 nan 0.000 0.568 621 D N 0.164 120.607 120.400 0.071 0.000 2.269 621 D HA 0.062 4.702 4.640 -0.000 0.000 0.208 621 D C 2.488 178.886 176.300 0.162 0.000 0.963 621 D CA 1.657 55.728 54.000 0.117 0.000 0.864 621 D CB -0.112 40.753 40.800 0.108 0.000 0.936 621 D HN 0.918 nan 8.370 nan 0.000 0.505 622 V N -2.426 117.465 119.914 -0.038 0.000 3.596 622 V HA 0.412 4.531 4.120 -0.000 0.000 0.289 622 V C 1.984 177.608 176.094 -0.783 0.000 1.336 622 V CA 0.357 62.441 62.300 -0.360 0.000 1.137 622 V CB -0.281 31.306 31.823 -0.394 0.000 0.966 622 V HN 0.009 nan 8.190 nan 0.000 0.428 623 A N 2.239 124.843 122.820 -0.359 0.000 1.986 623 A HA -0.204 4.115 4.320 -0.000 0.000 0.220 623 A C 1.922 179.412 177.584 -0.157 0.000 1.171 623 A CA 2.120 54.013 52.037 -0.240 0.000 0.640 623 A CB -0.890 18.139 19.000 0.049 0.000 0.811 623 A HN 0.995 nan 8.150 nan 0.000 0.451 624 W N 0.781 122.044 121.300 -0.061 0.000 2.392 624 W HA -0.193 4.466 4.660 -0.001 0.000 0.279 624 W C 1.317 177.865 176.519 0.048 0.000 1.225 624 W CA 1.167 58.532 57.345 0.032 0.000 1.233 624 W CB -0.875 28.640 29.460 0.091 0.000 1.122 624 W HN 0.677 nan 8.180 nan 0.000 0.561 625 Q N -0.485 118.748 119.800 -0.945 0.000 2.204 625 Q HA 0.112 4.452 4.340 -0.000 0.000 0.209 625 Q C 0.719 176.542 176.000 -0.295 0.000 0.861 625 Q CA 0.174 55.538 55.803 -0.733 0.000 0.971 625 Q CB -0.892 27.126 28.738 -1.200 0.000 1.095 625 Q HN 0.487 nan 8.270 nan 0.000 0.486 626 H N 1.118 120.078 119.070 -0.183 0.000 2.539 626 H HA 0.090 4.646 4.556 -0.001 0.000 0.269 626 H C -0.165 175.154 175.328 -0.016 0.000 0.980 626 H CA 0.472 56.516 56.048 -0.007 0.000 1.152 626 H CB 0.807 30.565 29.762 -0.006 0.000 1.407 626 H HN 0.338 nan 8.280 nan 0.000 0.564 627 T N -0.883 113.698 114.554 0.044 0.000 2.965 627 T HA 0.398 4.748 4.350 -0.000 0.000 0.306 627 T C -0.623 174.031 174.700 -0.076 0.000 0.991 627 T CA -0.996 61.087 62.100 -0.028 0.000 1.001 627 T CB 2.098 70.960 68.868 -0.010 0.000 0.984 627 T HN 0.121 nan 8.240 nan 0.000 0.446 628 Q N 2.852 122.573 119.800 -0.131 0.000 2.304 628 Q HA 0.572 4.912 4.340 -0.000 0.000 0.270 628 Q C -0.902 175.036 176.000 -0.102 0.000 1.035 628 Q CA -0.872 54.841 55.803 -0.150 0.000 0.781 628 Q CB 2.836 31.345 28.738 -0.382 0.000 1.261 628 Q HN 0.677 nan 8.270 nan 0.000 0.444 629 L N 2.570 123.728 121.223 -0.108 0.000 2.309 629 L HA 0.496 4.836 4.340 -0.000 0.000 0.282 629 L C -0.479 176.320 176.870 -0.119 0.000 1.036 629 L CA -0.755 53.916 54.840 -0.281 0.000 0.806 629 L CB 0.298 41.993 42.059 -0.607 0.000 1.220 629 L HN 0.721 nan 8.230 nan 0.000 0.429 630 F N -0.099 119.980 119.950 0.216 0.000 3.074 630 F HA -0.202 4.327 4.527 0.003 0.000 0.289 630 F C 0.991 176.878 175.800 0.145 0.000 0.863 630 F CA 0.285 58.382 58.000 0.162 0.000 1.121 630 F CB -1.737 37.386 39.000 0.205 0.000 1.169 630 F HN 0.635 nan 8.300 nan 0.000 0.570 631 R N 1.766 122.411 120.500 0.242 0.000 2.484 631 R HA 0.280 4.620 4.340 -0.000 0.000 0.293 631 R C 0.144 176.558 176.300 0.189 0.000 1.023 631 R CA 0.428 56.669 56.100 0.235 0.000 1.037 631 R CB 0.679 31.052 30.300 0.121 0.000 0.951 631 R HN 0.609 nan 8.270 nan 0.000 0.418 632 Q N 2.746 122.662 119.800 0.193 0.000 2.426 632 Q HA 0.149 4.489 4.340 -0.000 0.000 0.278 632 Q C -1.562 174.511 176.000 0.123 0.000 1.007 632 Q CA -0.572 55.308 55.803 0.129 0.000 0.850 632 Q CB 2.138 30.935 28.738 0.098 0.000 1.427 632 Q HN 0.681 nan 8.270 nan 0.000 0.391 633 S N 2.219 117.976 115.700 0.095 0.000 2.562 633 S HA 0.180 4.650 4.470 -0.000 0.000 0.281 633 S C 1.105 175.741 174.600 0.060 0.000 1.333 633 S CA -0.224 58.028 58.200 0.088 0.000 1.052 633 S CB 0.319 63.564 63.200 0.075 0.000 0.884 633 S HN 0.652 nan 8.310 nan 0.000 0.506 634 L N 3.816 125.072 121.223 0.056 0.000 2.362 634 L HA -0.025 4.315 4.340 -0.000 0.000 0.219 634 L C 1.457 178.340 176.870 0.021 0.000 1.134 634 L CA 0.543 55.401 54.840 0.031 0.000 0.807 634 L CB -0.405 41.670 42.059 0.027 0.000 0.927 634 L HN 0.592 nan 8.230 nan 0.000 0.447 635 N N -0.727 117.990 118.700 0.028 0.000 2.398 635 N HA -0.030 4.709 4.740 -0.000 0.000 0.188 635 N C 0.140 175.659 175.510 0.015 0.000 1.122 635 N CA 0.319 53.381 53.050 0.020 0.000 0.866 635 N CB -0.106 38.397 38.487 0.026 0.000 0.970 635 N HN 0.210 nan 8.380 nan 0.000 0.462 636 D N 0.187 120.596 120.400 0.016 0.000 2.280 636 D HA 0.120 4.760 4.640 -0.000 0.000 0.243 636 D C 0.643 176.937 176.300 -0.009 0.000 1.129 636 D CA -0.326 53.678 54.000 0.007 0.000 0.848 636 D CB 0.896 41.706 40.800 0.017 0.000 1.107 636 D HN 0.020 nan 8.370 nan 0.000 0.471 637 S N 1.762 117.453 115.700 -0.016 0.000 2.631 637 S HA 0.215 4.685 4.470 -0.000 0.000 0.217 637 S C 1.228 175.802 174.600 -0.043 0.000 0.958 637 S CA -0.436 57.746 58.200 -0.029 0.000 0.920 637 S CB -0.157 63.028 63.200 -0.025 0.000 0.776 637 S HN 0.487 nan 8.310 nan 0.000 0.517 638 G N 1.128 109.903 108.800 -0.041 0.000 2.353 638 G HA2 0.246 4.206 3.960 -0.000 0.000 0.239 638 G HA3 0.246 4.206 3.960 -0.000 0.000 0.239 638 G C 0.040 174.888 174.900 -0.088 0.000 1.295 638 G CA -0.480 44.586 45.100 -0.055 0.000 0.884 638 G HN 0.537 nan 8.290 nan 0.000 0.537 639 E N 1.244 121.382 120.200 -0.104 0.000 2.569 639 E HA 0.072 4.421 4.350 -0.000 0.000 0.205 639 E C 0.944 177.444 176.600 -0.166 0.000 1.006 639 E CA -0.140 56.170 56.400 -0.150 0.000 0.985 639 E CB 0.413 30.034 29.700 -0.132 0.000 1.060 639 E HN 0.642 nan 8.360 nan 0.000 0.460 640 N N -0.372 118.245 118.700 -0.138 0.000 2.184 640 N HA 0.012 4.752 4.740 -0.000 0.000 0.206 640 N C 1.688 177.120 175.510 -0.131 0.000 1.151 640 N CA -0.005 52.976 53.050 -0.116 0.000 0.878 640 N CB 0.629 39.071 38.487 -0.075 0.000 1.014 640 N HN 0.166 nan 8.380 nan 0.000 0.512 641 G N 1.055 109.759 108.800 -0.161 0.000 2.503 641 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.221 641 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.221 641 G C 0.427 175.242 174.900 -0.142 0.000 1.131 641 G CA 0.928 45.968 45.100 -0.100 0.000 0.756 641 G HN 0.190 nan 8.290 nan 0.000 0.572 642 L N -0.762 120.266 121.223 -0.326 0.000 2.385 642 L HA 0.737 5.077 4.340 -0.000 0.000 0.273 642 L C -1.041 175.711 176.870 -0.196 0.000 0.990 642 L CA -1.096 53.573 54.840 -0.285 0.000 0.821 642 L CB 2.436 44.202 42.059 -0.488 0.000 1.279 642 L HN 0.120 nan 8.230 nan 0.000 0.412 643 E N 4.639 124.743 120.200 -0.160 0.000 2.278 643 E HA 0.622 4.972 4.350 -0.000 0.000 0.272 643 E C -1.796 174.710 176.600 -0.157 0.000 0.890 643 E CA -0.503 55.828 56.400 -0.115 0.000 0.770 643 E CB 1.607 31.262 29.700 -0.076 0.000 1.212 643 E HN 0.656 nan 8.360 nan 0.000 0.415 644 I N 5.540 126.009 120.570 -0.169 0.000 2.447 644 I HA 0.417 4.587 4.170 -0.000 0.000 0.287 644 I C -0.741 175.213 176.117 -0.270 0.000 1.023 644 I CA -0.480 60.676 61.300 -0.241 0.000 1.083 644 I CB 1.673 39.475 38.000 -0.330 0.000 1.245 644 I HN 0.450 nan 8.210 nan 0.000 0.434 645 I N 7.150 127.539 120.570 -0.301 0.000 2.418 645 I HA 0.517 4.687 4.170 -0.000 0.000 0.287 645 I C -0.727 175.249 176.117 -0.235 0.000 1.008 645 I CA -0.512 60.593 61.300 -0.326 0.000 1.104 645 I CB 1.672 39.394 38.000 -0.462 0.000 1.264 645 I HN 0.369 nan 8.210 nan 0.000 0.438 646 I N 5.144 125.598 120.570 -0.193 0.000 2.436 646 I HA 0.366 4.535 4.170 -0.000 0.000 0.289 646 I C 0.266 176.042 176.117 -0.569 0.000 1.010 646 I CA -0.509 60.572 61.300 -0.365 0.000 1.098 646 I CB 2.309 40.053 38.000 -0.426 0.000 1.266 646 I HN 0.565 nan 8.210 nan 0.000 0.434 647 T N 1.970 116.214 114.554 -0.517 0.000 2.943 647 T HA 0.734 5.084 4.350 -0.000 0.000 0.284 647 T C -0.660 173.684 174.700 -0.593 0.000 1.015 647 T CA -0.527 61.308 62.100 -0.443 0.000 1.042 647 T CB 1.404 70.170 68.868 -0.171 0.000 1.055 647 T HN 0.256 nan 8.240 nan 0.000 0.500 648 F N 0.435 120.411 119.950 0.043 0.000 2.588 648 F HA 0.553 5.079 4.527 -0.002 0.000 0.314 648 F C 0.368 176.189 175.800 0.036 0.000 1.069 648 F CA -1.284 56.741 58.000 0.042 0.000 0.931 648 F CB 2.290 41.319 39.000 0.047 0.000 1.260 648 F HN 0.504 nan 8.300 nan 0.000 0.465 649 N N 0.415 119.264 118.700 0.247 0.000 2.402 649 N HA 0.243 4.983 4.740 -0.000 0.000 0.294 649 N C -1.477 174.106 175.510 0.122 0.000 1.203 649 N CA -0.707 52.431 53.050 0.147 0.000 0.838 649 N CB 1.436 39.982 38.487 0.098 0.000 1.306 649 N HN 0.532 nan 8.380 nan 0.000 0.510 650 D N 0.974 121.421 120.400 0.078 0.000 2.423 650 D HA 0.051 4.691 4.640 -0.000 0.000 0.238 650 D C 0.364 176.692 176.300 0.046 0.000 1.142 650 D CA 0.034 54.063 54.000 0.049 0.000 0.884 650 D CB 1.108 41.929 40.800 0.035 0.000 1.199 650 D HN 0.229 nan 8.370 nan 0.000 0.438 651 L N 0.000 121.242 121.223 0.032 0.000 2.949 651 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 651 L CA 0.000 54.859 54.840 0.031 0.000 0.813 651 L CB 0.000 42.072 42.059 0.021 0.000 0.961 651 L HN 0.000 nan 8.230 nan 0.000 0.502