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 2c71_1_A DATA FIRST_RESID 480 DATA SEQUENCE KLVALTFDDG PDNVLTARVL DKLDKYNVKA TFMVVGQRVN DSTAAIIRRM DATA SEQUENCE VNSGHEIGNH SWSYSGMANM SPDQIRKSIA DTNAVIQKYA GTTPKFFRPP DATA SEQUENCE NLETSPTLFN NVDLVFVGGL TANDWIPSTT AEQRAAAVIN GVRDGTIILL DATA SEQUENCE HDVQPEPHPT PEALDIIIPT LKSRGYEFVT LTELFTLKGV PIDPSVKRMY DATA SEQUENCE NSVPL 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 480 K HA 0.000 nan 4.320 nan 0.000 0.191 480 K C 0.000 176.513 176.600 -0.144 0.000 0.988 480 K CA 0.000 56.126 56.287 -0.269 0.000 0.838 480 K CB 0.000 32.095 32.500 -0.675 0.000 1.064 481 L N 2.370 123.570 121.223 -0.039 0.000 2.354 481 L HA 0.786 5.124 4.340 -0.004 0.000 0.269 481 L C -0.627 176.255 176.870 0.019 0.000 1.005 481 L CA -1.319 53.516 54.840 -0.007 0.000 0.819 481 L CB 2.061 44.106 42.059 -0.023 0.000 1.311 481 L HN 0.265 nan 8.230 nan 0.000 0.423 482 V N 0.924 120.787 119.914 -0.085 0.000 2.971 482 V HA 0.667 4.785 4.120 -0.004 0.000 0.309 482 V C -0.617 175.413 176.094 -0.108 0.000 1.130 482 V CA -0.646 61.564 62.300 -0.151 0.000 0.964 482 V CB 2.143 33.758 31.823 -0.347 0.000 1.029 482 V HN 0.823 nan 8.190 nan 0.000 0.427 483 A N 4.595 127.372 122.820 -0.071 0.000 2.277 483 A HA 0.777 5.095 4.320 -0.004 0.000 0.318 483 A C -0.660 176.881 177.584 -0.071 0.000 1.339 483 A CA -0.404 51.610 52.037 -0.038 0.000 0.875 483 A CB 0.237 19.191 19.000 -0.076 0.000 1.158 483 A HN 0.804 nan 8.150 nan 0.000 0.514 484 L N 2.834 124.057 121.223 0.001 0.000 2.410 484 L HA 0.395 4.733 4.340 -0.004 0.000 0.273 484 L C 0.903 177.527 176.870 -0.411 0.000 1.152 484 L CA 0.284 54.998 54.840 -0.210 0.000 0.855 484 L CB 0.947 42.919 42.059 -0.144 0.000 1.129 484 L HN 0.839 nan 8.230 nan 0.000 0.463 485 T N -0.213 113.933 114.554 -0.680 0.000 2.909 485 T HA 0.690 5.038 4.350 -0.004 0.000 0.299 485 T C -0.828 173.281 174.700 -0.986 0.000 1.073 485 T CA -0.675 61.028 62.100 -0.663 0.000 0.999 485 T CB 1.485 70.119 68.868 -0.391 0.000 1.098 485 T HN 0.150 nan 8.240 nan 0.000 0.477 486 F N 1.119 120.816 119.950 -0.421 0.000 2.536 486 F HA 0.510 5.037 4.527 -0.000 0.000 0.322 486 F C -0.138 175.522 175.800 -0.233 0.000 1.144 486 F CA -0.852 56.953 58.000 -0.326 0.000 0.924 486 F CB 1.943 40.709 39.000 -0.390 0.000 1.181 486 F HN 0.540 nan 8.300 nan 0.000 0.438 487 D N 1.312 121.629 120.400 -0.139 0.000 2.388 487 D HA 0.373 5.010 4.640 -0.004 0.000 0.254 487 D C 0.100 176.476 176.300 0.125 0.000 1.111 487 D CA 0.183 54.064 54.000 -0.198 0.000 0.993 487 D CB 1.027 41.505 40.800 -0.537 0.000 1.118 487 D HN 0.572 nan 8.370 nan 0.000 0.502 488 D N -1.668 118.875 120.400 0.239 0.000 2.839 488 D HA -0.088 4.550 4.640 -0.004 0.000 0.194 488 D C 0.639 177.130 176.300 0.318 0.000 0.988 488 D CA 1.399 55.652 54.000 0.422 0.000 1.009 488 D CB -1.169 39.918 40.800 0.478 0.000 1.067 488 D HN 0.451 nan 8.370 nan 0.000 0.444 489 G N -0.067 108.869 108.800 0.226 0.000 2.583 489 G HA2 0.639 4.597 3.960 -0.004 0.000 0.280 489 G HA3 0.639 4.597 3.960 -0.004 0.000 0.280 489 G C -2.672 172.282 174.900 0.089 0.000 1.376 489 G CA -0.782 44.408 45.100 0.149 0.000 1.043 489 G HN 0.040 nan 8.290 nan 0.000 0.538 490 P HA 0.242 nan 4.420 nan 0.000 0.284 490 P C -1.391 175.902 177.300 -0.012 0.000 1.258 490 P CA -0.244 62.847 63.100 -0.015 0.000 0.824 490 P CB 2.193 33.848 31.700 -0.075 0.000 1.038 491 D N 1.422 121.810 120.400 -0.020 0.000 2.696 491 D HA 0.135 4.773 4.640 -0.004 0.000 0.251 491 D C 0.617 176.889 176.300 -0.045 0.000 1.188 491 D CA -0.443 53.544 54.000 -0.023 0.000 0.876 491 D CB 1.126 41.927 40.800 0.002 0.000 1.334 491 D HN 0.212 nan 8.370 nan 0.000 0.540 492 N N 1.386 120.053 118.700 -0.054 0.000 2.094 492 N HA -0.174 4.564 4.740 -0.004 0.000 0.191 492 N C 1.776 177.256 175.510 -0.051 0.000 1.023 492 N CA 1.255 54.268 53.050 -0.062 0.000 0.857 492 N CB 0.411 38.863 38.487 -0.059 0.000 1.013 492 N HN 0.211 nan 8.380 nan 0.000 0.426 493 V N 0.376 120.269 119.914 -0.035 0.000 2.273 493 V HA -0.103 4.015 4.120 -0.004 0.000 0.242 493 V C 1.977 178.060 176.094 -0.018 0.000 1.035 493 V CA 1.215 63.500 62.300 -0.025 0.000 1.013 493 V CB -0.438 31.376 31.823 -0.016 0.000 0.652 493 V HN 0.170 nan 8.190 nan 0.000 0.452 494 L N -0.037 121.185 121.223 -0.002 0.000 2.109 494 L HA -0.093 4.245 4.340 -0.004 0.000 0.207 494 L C 2.584 179.458 176.870 0.007 0.000 1.086 494 L CA 2.076 56.932 54.840 0.027 0.000 0.760 494 L CB -1.110 40.989 42.059 0.067 0.000 0.910 494 L HN 0.328 nan 8.230 nan 0.000 0.437 495 T N -0.621 113.920 114.554 -0.023 0.000 2.821 495 T HA -0.151 4.197 4.350 -0.004 0.000 0.267 495 T C 1.986 176.615 174.700 -0.118 0.000 1.046 495 T CA 1.165 63.220 62.100 -0.075 0.000 1.139 495 T CB -0.338 68.453 68.868 -0.129 0.000 0.871 495 T HN 0.394 nan 8.240 nan 0.000 0.454 496 A N 1.890 124.652 122.820 -0.095 0.000 1.972 496 A HA -0.133 4.185 4.320 -0.004 0.000 0.219 496 A C 2.361 179.903 177.584 -0.070 0.000 1.169 496 A CA 1.323 53.307 52.037 -0.088 0.000 0.635 496 A CB -0.473 18.486 19.000 -0.068 0.000 0.810 496 A HN 0.436 nan 8.150 nan 0.000 0.446 497 R N -0.762 119.706 120.500 -0.053 0.000 2.081 497 R HA -0.088 4.250 4.340 -0.004 0.000 0.235 497 R C 2.009 178.269 176.300 -0.065 0.000 1.131 497 R CA 1.486 57.560 56.100 -0.045 0.000 0.960 497 R CB -0.591 29.696 30.300 -0.023 0.000 0.856 497 R HN 0.394 nan 8.270 nan 0.000 0.436 498 V N 1.515 121.365 119.914 -0.105 0.000 2.307 498 V HA -0.210 3.908 4.120 -0.004 0.000 0.245 498 V C 2.313 178.326 176.094 -0.136 0.000 1.045 498 V CA 1.618 63.803 62.300 -0.191 0.000 1.024 498 V CB -0.412 31.168 31.823 -0.404 0.000 0.651 498 V HN 0.264 nan 8.190 nan 0.000 0.449 499 L N -0.124 121.032 121.223 -0.112 0.000 2.079 499 L HA -0.212 4.126 4.340 -0.004 0.000 0.210 499 L C 2.359 179.222 176.870 -0.012 0.000 1.081 499 L CA 1.542 56.348 54.840 -0.056 0.000 0.752 499 L CB -0.759 41.243 42.059 -0.096 0.000 0.896 499 L HN 0.353 nan 8.230 nan 0.000 0.433 500 D N -0.107 120.271 120.400 -0.037 0.000 2.117 500 D HA -0.154 4.484 4.640 -0.004 0.000 0.197 500 D C 2.228 178.506 176.300 -0.036 0.000 0.987 500 D CA 0.970 54.949 54.000 -0.034 0.000 0.829 500 D CB -0.074 40.700 40.800 -0.043 0.000 0.961 500 D HN 0.142 nan 8.370 nan 0.000 0.460 501 K N 0.543 120.931 120.400 -0.020 0.000 2.057 501 K HA -0.038 4.280 4.320 -0.004 0.000 0.207 501 K C 2.397 179.046 176.600 0.082 0.000 1.049 501 K CA 0.394 56.697 56.287 0.026 0.000 0.931 501 K CB -0.652 31.898 32.500 0.084 0.000 0.714 501 K HN 0.272 nan 8.250 nan 0.000 0.440 502 L N 1.146 122.415 121.223 0.078 0.000 2.083 502 L HA -0.195 4.143 4.340 -0.004 0.000 0.209 502 L C 1.922 178.866 176.870 0.123 0.000 1.083 502 L CA 1.070 55.992 54.840 0.135 0.000 0.752 502 L CB -0.478 41.685 42.059 0.174 0.000 0.899 502 L HN 0.093 nan 8.230 nan 0.000 0.433 503 D N 0.268 120.710 120.400 0.070 0.000 2.097 503 D HA -0.194 4.444 4.640 -0.004 0.000 0.197 503 D C 2.105 178.377 176.300 -0.047 0.000 0.984 503 D CA 1.090 55.104 54.000 0.024 0.000 0.826 503 D CB -0.066 40.735 40.800 0.003 0.000 0.973 503 D HN 0.217 nan 8.370 nan 0.000 0.460 504 K N -0.187 120.128 120.400 -0.141 0.000 2.074 504 K HA -0.186 4.132 4.320 -0.004 0.000 0.209 504 K C 1.322 177.688 176.600 -0.391 0.000 1.048 504 K CA 1.211 57.302 56.287 -0.327 0.000 0.926 504 K CB -0.083 32.098 32.500 -0.532 0.000 0.713 504 K HN 0.192 nan 8.250 nan 0.000 0.444 505 Y N 0.241 120.533 120.300 -0.013 0.000 2.457 505 Y HA 0.161 4.707 4.550 -0.005 0.000 0.263 505 Y C 0.301 176.200 175.900 -0.002 0.000 1.164 505 Y CA 0.070 58.159 58.100 -0.018 0.000 1.274 505 Y CB -0.168 38.255 38.460 -0.061 0.000 1.097 505 Y HN 0.228 nan 8.280 nan 0.000 0.523 506 N N 0.652 119.415 118.700 0.105 0.000 2.738 506 N HA -0.177 4.561 4.740 -0.004 0.000 0.249 506 N C -1.350 174.225 175.510 0.109 0.000 1.047 506 N CA -0.077 53.025 53.050 0.087 0.000 0.707 506 N CB -0.743 37.786 38.487 0.071 0.000 0.937 506 N HN 0.000 nan 8.380 nan 0.000 0.545 507 V N 1.422 121.411 119.914 0.126 0.000 2.513 507 V HA 0.355 4.472 4.120 -0.004 0.000 0.299 507 V C 0.305 176.528 176.094 0.215 0.000 1.035 507 V CA -0.548 61.818 62.300 0.111 0.000 0.889 507 V CB 1.861 33.639 31.823 -0.074 0.000 0.988 507 V HN 0.110 nan 8.190 nan 0.000 0.440 508 K N 2.830 123.362 120.400 0.219 0.000 2.118 508 K HA 0.851 5.169 4.320 -0.004 0.000 0.267 508 K C -0.246 176.569 176.600 0.359 0.000 0.991 508 K CA -0.232 56.243 56.287 0.314 0.000 0.916 508 K CB 1.895 34.499 32.500 0.172 0.000 1.041 508 K HN 0.832 nan 8.250 nan 0.000 0.455 509 A N 1.129 124.255 122.820 0.510 0.000 2.533 509 A HA 0.695 5.013 4.320 -0.004 0.000 0.293 509 A C -1.192 176.470 177.584 0.129 0.000 1.228 509 A CA -0.694 51.449 52.037 0.178 0.000 0.689 509 A CB 1.779 20.816 19.000 0.062 0.000 1.303 509 A HN 0.530 nan 8.150 nan 0.000 0.444 510 T N 0.705 115.201 114.554 -0.096 0.000 2.848 510 T HA 0.628 4.976 4.350 -0.004 0.000 0.285 510 T C -1.440 173.111 174.700 -0.249 0.000 0.995 510 T CA 0.102 62.168 62.100 -0.056 0.000 0.970 510 T CB 0.491 69.309 68.868 -0.084 0.000 0.976 510 T HN 0.325 nan 8.240 nan 0.000 0.441 511 F N 3.105 123.109 119.950 0.089 0.000 2.426 511 F HA 0.497 5.020 4.527 -0.006 0.000 0.348 511 F C 0.357 176.181 175.800 0.041 0.000 1.124 511 F CA -1.203 56.847 58.000 0.084 0.000 1.008 511 F CB 1.398 40.433 39.000 0.058 0.000 1.139 511 F HN 0.173 nan 8.300 nan 0.000 0.452 512 M N 5.671 125.329 119.600 0.097 0.000 2.111 512 M HA 0.324 4.801 4.480 -0.004 0.000 0.351 512 M C -0.410 175.947 176.300 0.095 0.000 1.214 512 M CA -0.625 54.692 55.300 0.030 0.000 1.120 512 M CB 0.481 32.973 32.600 -0.180 0.000 1.443 512 M HN 0.366 nan 8.290 nan 0.000 0.429 513 V N 2.024 122.027 119.914 0.148 0.000 2.713 513 V HA 0.776 4.894 4.120 -0.004 0.000 0.307 513 V C -0.087 176.061 176.094 0.090 0.000 1.052 513 V CA -0.832 61.546 62.300 0.129 0.000 0.967 513 V CB 1.919 33.805 31.823 0.105 0.000 1.019 513 V HN 0.453 nan 8.190 nan 0.000 0.459 514 V N 3.830 123.742 119.914 -0.003 0.000 2.370 514 V HA 0.484 4.602 4.120 -0.004 0.000 0.279 514 V C 1.545 177.475 176.094 -0.273 0.000 1.029 514 V CA 0.636 62.822 62.300 -0.190 0.000 0.870 514 V CB 0.686 32.268 31.823 -0.401 0.000 0.984 514 V HN 1.174 nan 8.190 nan 0.000 0.451 515 G N 3.613 112.218 108.800 -0.325 0.000 2.440 515 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.218 515 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.218 515 G C 1.180 175.414 174.900 -1.110 0.000 1.154 515 G CA 1.051 45.865 45.100 -0.477 0.000 0.767 515 G HN 0.855 nan 8.290 nan 0.000 0.552 516 Q N -0.295 118.624 119.800 -1.469 0.000 2.488 516 Q HA 0.094 4.432 4.340 -0.004 0.000 0.211 516 Q C 2.128 177.854 176.000 -0.457 0.000 0.967 516 Q CA 0.449 55.549 55.803 -1.171 0.000 0.926 516 Q CB -0.118 28.031 28.738 -0.981 0.000 0.992 516 Q HN 0.385 nan 8.270 nan 0.000 0.506 517 R N 0.351 120.658 120.500 -0.323 0.000 2.300 517 R HA 0.195 4.533 4.340 -0.004 0.000 0.199 517 R C -0.321 175.909 176.300 -0.117 0.000 0.920 517 R CA -0.016 55.997 56.100 -0.145 0.000 1.046 517 R CB 0.888 31.150 30.300 -0.062 0.000 0.984 517 R HN 0.037 nan 8.270 nan 0.000 0.493 518 V N 3.448 123.289 119.914 -0.121 0.000 2.334 518 V HA 0.200 4.318 4.120 -0.004 0.000 0.267 518 V C -0.149 175.971 176.094 0.042 0.000 1.040 518 V CA -0.414 61.870 62.300 -0.027 0.000 0.866 518 V CB 0.524 32.389 31.823 0.071 0.000 1.019 518 V HN 0.448 nan 8.190 nan 0.000 0.468 519 N N 1.342 119.968 118.700 -0.123 0.000 3.106 519 N HA 0.285 5.023 4.740 -0.004 0.000 0.253 519 N C -0.188 175.060 175.510 -0.437 0.000 1.506 519 N CA -0.865 52.132 53.050 -0.089 0.000 0.876 519 N CB 1.383 39.869 38.487 -0.002 0.000 1.452 519 N HN 0.135 nan 8.380 nan 0.000 0.542 520 D N 0.959 121.239 120.400 -0.200 0.000 2.269 520 D HA -0.278 4.360 4.640 -0.004 0.000 0.191 520 D C 2.009 178.151 176.300 -0.263 0.000 1.007 520 D CA 3.075 56.943 54.000 -0.219 0.000 0.855 520 D CB -0.572 40.211 40.800 -0.029 0.000 0.979 520 D HN 0.632 nan 8.370 nan 0.000 0.452 521 S N -0.827 114.777 115.700 -0.159 0.000 2.440 521 S HA -0.177 4.291 4.470 -0.004 0.000 0.240 521 S C 1.738 176.245 174.600 -0.156 0.000 1.014 521 S CA 1.938 60.063 58.200 -0.125 0.000 0.980 521 S CB -0.711 62.441 63.200 -0.080 0.000 0.775 521 S HN 0.404 nan 8.310 nan 0.000 0.499 522 T N -2.549 111.875 114.554 -0.217 0.000 3.105 522 T HA 0.667 5.015 4.350 -0.004 0.000 0.253 522 T C 1.639 176.171 174.700 -0.280 0.000 1.047 522 T CA 0.254 62.230 62.100 -0.207 0.000 0.944 522 T CB 0.189 68.961 68.868 -0.160 0.000 1.016 522 T HN 0.451 nan 8.240 nan 0.000 0.544 523 A N 1.956 124.515 122.820 -0.436 0.000 1.883 523 A HA 0.252 4.570 4.320 -0.004 0.000 0.217 523 A C 2.734 180.215 177.584 -0.172 0.000 1.186 523 A CA 1.744 53.500 52.037 -0.469 0.000 0.624 523 A CB -1.377 17.286 19.000 -0.562 0.000 0.822 523 A HN 0.744 nan 8.150 nan 0.000 0.444 524 A N -0.605 122.134 122.820 -0.134 0.000 1.933 524 A HA -0.061 4.257 4.320 -0.004 0.000 0.218 524 A C 2.185 179.722 177.584 -0.078 0.000 1.175 524 A CA 1.488 53.480 52.037 -0.075 0.000 0.628 524 A CB -0.510 18.452 19.000 -0.063 0.000 0.814 524 A HN 0.585 nan 8.150 nan 0.000 0.444 525 I N -0.542 119.964 120.570 -0.106 0.000 2.353 525 I HA -0.157 4.011 4.170 -0.004 0.000 0.248 525 I C 1.980 178.016 176.117 -0.135 0.000 1.119 525 I CA 0.772 61.999 61.300 -0.122 0.000 1.417 525 I CB -0.012 37.905 38.000 -0.138 0.000 1.078 525 I HN 0.224 nan 8.210 nan 0.000 0.421 526 I N 0.739 121.242 120.570 -0.112 0.000 2.163 526 I HA -0.288 3.880 4.170 -0.004 0.000 0.243 526 I C 2.607 178.711 176.117 -0.022 0.000 1.085 526 I CA 1.412 62.672 61.300 -0.067 0.000 1.347 526 I CB -1.183 36.809 38.000 -0.013 0.000 1.044 526 I HN 0.280 nan 8.210 nan 0.000 0.408 527 R N 1.154 121.651 120.500 -0.005 0.000 2.115 527 R HA -0.122 4.216 4.340 -0.004 0.000 0.226 527 R C 2.346 178.648 176.300 0.004 0.000 1.100 527 R CA 1.159 57.270 56.100 0.019 0.000 0.980 527 R CB -0.567 29.753 30.300 0.033 0.000 0.875 527 R HN 0.224 nan 8.270 nan 0.000 0.445 528 R N -0.216 120.270 120.500 -0.022 0.000 2.117 528 R HA -0.167 4.171 4.340 -0.004 0.000 0.243 528 R C 1.937 178.248 176.300 0.018 0.000 1.143 528 R CA 2.064 58.154 56.100 -0.017 0.000 0.968 528 R CB -0.222 30.051 30.300 -0.045 0.000 0.863 528 R HN 0.266 nan 8.270 nan 0.000 0.444 529 M N 0.136 119.734 119.600 -0.003 0.000 2.065 529 M HA -0.189 4.289 4.480 -0.004 0.000 0.259 529 M C 2.347 178.738 176.300 0.151 0.000 1.071 529 M CA 2.288 57.653 55.300 0.109 0.000 1.109 529 M CB -0.337 32.245 32.600 -0.030 0.000 1.313 529 M HN 0.211 nan 8.290 nan 0.000 0.408 530 V N -1.856 118.111 119.914 0.088 0.000 2.667 530 V HA -0.111 4.007 4.120 -0.004 0.000 0.252 530 V C 1.665 177.776 176.094 0.029 0.000 1.065 530 V CA 1.631 63.974 62.300 0.073 0.000 1.083 530 V CB -1.085 30.781 31.823 0.072 0.000 0.692 530 V HN 0.382 nan 8.190 nan 0.000 0.468 531 N N 1.528 120.239 118.700 0.018 0.000 2.289 531 N HA -0.071 4.667 4.740 -0.004 0.000 0.184 531 N C 1.750 177.241 175.510 -0.031 0.000 1.016 531 N CA 1.808 54.858 53.050 -0.001 0.000 0.872 531 N CB -0.340 38.147 38.487 0.001 0.000 0.973 531 N HN 0.598 nan 8.380 nan 0.000 0.433 532 S N -1.025 114.637 115.700 -0.064 0.000 2.577 532 S HA 0.313 4.781 4.470 -0.004 0.000 0.219 532 S C 1.286 175.676 174.600 -0.351 0.000 0.962 532 S CA 0.299 58.399 58.200 -0.166 0.000 0.921 532 S CB 0.533 63.662 63.200 -0.117 0.000 0.789 532 S HN 0.539 nan 8.310 nan 0.000 0.497 533 G N 1.823 110.496 108.800 -0.212 0.000 2.157 533 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.248 533 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.248 533 G C -0.062 174.767 174.900 -0.119 0.000 0.979 533 G CA -0.241 44.766 45.100 -0.154 0.000 0.650 533 G HN 0.552 nan 8.290 nan 0.000 0.529 534 H N 0.423 119.574 119.070 0.135 0.000 2.546 534 H HA 0.579 5.133 4.556 -0.003 0.000 0.365 534 H C 0.421 175.856 175.328 0.178 0.000 1.220 534 H CA 0.358 56.525 56.048 0.198 0.000 1.386 534 H CB 1.097 31.060 29.762 0.335 0.000 1.510 534 H HN 0.535 nan 8.280 nan 0.000 0.591 535 E N 0.827 121.228 120.200 0.335 0.000 2.212 535 E HA 0.460 4.808 4.350 -0.004 0.000 0.270 535 E C -0.901 175.863 176.600 0.273 0.000 0.956 535 E CA -0.657 55.888 56.400 0.240 0.000 0.825 535 E CB 1.109 30.917 29.700 0.179 0.000 1.167 535 E HN 0.411 nan 8.360 nan 0.000 0.400 536 I N 2.787 123.490 120.570 0.223 0.000 2.406 536 I HA 0.471 4.639 4.170 -0.004 0.000 0.290 536 I C 0.385 176.617 176.117 0.191 0.000 0.999 536 I CA -0.647 60.782 61.300 0.216 0.000 1.124 536 I CB 1.886 39.991 38.000 0.175 0.000 1.289 536 I HN 0.575 nan 8.210 nan 0.000 0.441 537 G N 3.901 112.811 108.800 0.183 0.000 2.932 537 G HA2 0.294 4.252 3.960 -0.004 0.000 0.283 537 G HA3 0.294 4.252 3.960 -0.004 0.000 0.283 537 G C -1.233 173.768 174.900 0.168 0.000 1.336 537 G CA -0.505 44.707 45.100 0.186 0.000 1.056 537 G HN 0.503 nan 8.290 nan 0.000 0.522 538 N N -0.618 118.199 118.700 0.195 0.000 2.424 538 N HA 0.197 4.935 4.740 -0.004 0.000 0.271 538 N C -0.946 174.734 175.510 0.284 0.000 0.985 538 N CA -0.418 52.771 53.050 0.231 0.000 0.921 538 N CB 1.482 40.111 38.487 0.237 0.000 1.149 538 N HN 0.490 nan 8.380 nan 0.000 0.492 539 H N 2.519 121.631 119.070 0.072 0.000 2.475 539 H HA 0.237 4.790 4.556 -0.005 0.000 0.276 539 H C -0.144 175.192 175.328 0.014 0.000 1.126 539 H CA 0.459 56.487 56.048 -0.034 0.000 1.023 539 H CB -0.483 29.232 29.762 -0.078 0.000 1.669 539 H HN 0.763 nan 8.280 nan 0.000 0.573 540 S N -1.672 114.134 115.700 0.177 0.000 3.960 540 S HA -0.232 4.236 4.470 -0.004 0.000 0.671 540 S C 1.020 175.651 174.600 0.050 0.000 1.405 540 S CA 0.260 58.534 58.200 0.122 0.000 1.519 540 S CB -1.533 61.706 63.200 0.066 0.000 0.362 540 S HN 0.595 nan 8.310 nan 0.000 1.244 541 W N 1.497 122.745 121.300 -0.087 0.000 2.425 541 W HA 0.240 4.901 4.660 0.001 0.000 0.277 541 W C 1.236 177.653 176.519 -0.171 0.000 1.231 541 W CA 1.330 58.619 57.345 -0.093 0.000 1.248 541 W CB -0.167 29.259 29.460 -0.057 0.000 1.117 541 W HN 0.949 nan 8.180 nan 0.000 0.568 542 S N -2.328 113.250 115.700 -0.203 0.000 3.359 542 S HA 0.295 4.763 4.470 -0.004 0.000 0.323 542 S C -0.793 173.466 174.600 -0.567 0.000 1.143 542 S CA -0.528 57.453 58.200 -0.366 0.000 0.989 542 S CB 0.025 63.213 63.200 -0.019 0.000 1.375 542 S HN -0.035 nan 8.310 nan 0.000 0.728 543 Y N 1.102 121.361 120.300 -0.068 0.000 2.660 543 Y HA 0.502 5.051 4.550 -0.002 0.000 0.254 543 Y C 0.513 176.373 175.900 -0.067 0.000 1.176 543 Y CA -0.369 57.676 58.100 -0.092 0.000 1.195 543 Y CB 0.582 39.005 38.460 -0.062 0.000 1.190 543 Y HN 0.179 nan 8.280 nan 0.000 0.535 544 S N 0.483 116.206 115.700 0.039 0.000 2.525 544 S HA 0.470 4.938 4.470 -0.004 0.000 0.278 544 S C 0.716 175.319 174.600 0.004 0.000 1.234 544 S CA -0.680 57.541 58.200 0.035 0.000 1.058 544 S CB 0.990 64.217 63.200 0.044 0.000 0.983 544 S HN 0.513 nan 8.310 nan 0.000 0.495 545 G N 1.569 110.374 108.800 0.008 0.000 2.414 545 G HA2 0.218 4.176 3.960 -0.004 0.000 0.236 545 G HA3 0.218 4.176 3.960 -0.004 0.000 0.236 545 G C 0.370 175.284 174.900 0.024 0.000 1.293 545 G CA -0.220 44.884 45.100 0.007 0.000 0.869 545 G HN 0.763 nan 8.290 nan 0.000 0.556 546 M N 2.330 121.953 119.600 0.039 0.000 2.313 546 M HA 0.153 4.631 4.480 -0.004 0.000 0.273 546 M C 2.348 178.684 176.300 0.059 0.000 1.049 546 M CA 0.223 55.558 55.300 0.058 0.000 1.004 546 M CB 0.772 33.433 32.600 0.102 0.000 1.461 546 M HN 0.620 nan 8.290 nan 0.000 0.514 547 A N 1.153 124.005 122.820 0.054 0.000 2.015 547 A HA -0.032 4.286 4.320 -0.004 0.000 0.219 547 A C 1.567 179.180 177.584 0.048 0.000 1.163 547 A CA 1.231 53.302 52.037 0.056 0.000 0.646 547 A CB -0.296 18.734 19.000 0.050 0.000 0.806 547 A HN 0.455 nan 8.150 nan 0.000 0.448 548 N N -0.720 118.003 118.700 0.039 0.000 2.235 548 N HA 0.221 4.959 4.740 -0.004 0.000 0.209 548 N C -0.084 175.443 175.510 0.028 0.000 1.122 548 N CA 0.047 53.117 53.050 0.032 0.000 0.845 548 N CB 0.217 38.721 38.487 0.027 0.000 1.004 548 N HN 0.495 nan 8.380 nan 0.000 0.499 549 M N 0.662 120.280 119.600 0.030 0.000 2.228 549 M HA 0.093 4.571 4.480 -0.004 0.000 0.326 549 M C 1.022 177.333 176.300 0.018 0.000 1.122 549 M CA -0.158 55.156 55.300 0.022 0.000 1.161 549 M CB 0.883 33.496 32.600 0.022 0.000 1.437 549 M HN 0.006 nan 8.290 nan 0.000 0.465 550 S N 1.313 117.019 115.700 0.010 0.000 2.614 550 S HA 0.250 4.717 4.470 -0.004 0.000 0.265 550 S C -2.174 172.427 174.600 0.001 0.000 1.303 550 S CA -1.183 57.021 58.200 0.006 0.000 1.000 550 S CB 0.503 63.703 63.200 0.000 0.000 0.935 550 S HN 0.428 nan 8.310 nan 0.000 0.551 551 P HA -0.110 nan 4.420 nan 0.000 0.216 551 P C 0.731 178.019 177.300 -0.019 0.000 1.153 551 P CA 1.360 64.457 63.100 -0.005 0.000 0.858 551 P CB -0.053 31.646 31.700 -0.001 0.000 0.789 552 D N -0.960 119.427 120.400 -0.020 0.000 2.117 552 D HA -0.160 4.478 4.640 -0.004 0.000 0.197 552 D C 2.107 178.382 176.300 -0.040 0.000 0.987 552 D CA 1.142 55.123 54.000 -0.032 0.000 0.829 552 D CB -0.593 40.189 40.800 -0.029 0.000 0.961 552 D HN 0.295 nan 8.370 nan 0.000 0.460 553 Q N -0.072 119.710 119.800 -0.030 0.000 2.084 553 Q HA -0.086 4.252 4.340 -0.004 0.000 0.202 553 Q C 2.447 178.426 176.000 -0.036 0.000 0.978 553 Q CA 0.783 56.567 55.803 -0.031 0.000 0.844 553 Q CB -0.014 28.716 28.738 -0.012 0.000 0.898 553 Q HN 0.341 nan 8.270 nan 0.000 0.426 554 I N 0.270 120.821 120.570 -0.032 0.000 2.142 554 I HA -0.298 3.870 4.170 -0.004 0.000 0.240 554 I C 2.360 178.429 176.117 -0.080 0.000 1.078 554 I CA 1.328 62.598 61.300 -0.049 0.000 1.343 554 I CB -0.189 37.786 38.000 -0.041 0.000 1.046 554 I HN 0.115 nan 8.210 nan 0.000 0.405 555 R N 0.482 120.939 120.500 -0.071 0.000 2.115 555 R HA -0.157 4.181 4.340 -0.004 0.000 0.230 555 R C 2.298 178.544 176.300 -0.090 0.000 1.111 555 R CA 0.995 57.045 56.100 -0.082 0.000 0.976 555 R CB -0.241 30.022 30.300 -0.062 0.000 0.870 555 R HN 0.311 nan 8.270 nan 0.000 0.445 556 K N 0.493 120.836 120.400 -0.095 0.000 2.026 556 K HA -0.147 4.171 4.320 -0.004 0.000 0.208 556 K C 2.237 178.749 176.600 -0.148 0.000 1.048 556 K CA 1.790 57.997 56.287 -0.134 0.000 0.929 556 K CB -0.166 32.245 32.500 -0.149 0.000 0.713 556 K HN -0.003 nan 8.250 nan 0.000 0.439 557 S N 0.412 116.056 115.700 -0.093 0.000 2.359 557 S HA -0.123 4.345 4.470 -0.004 0.000 0.224 557 S C 1.960 176.581 174.600 0.035 0.000 1.035 557 S CA 1.262 59.461 58.200 -0.002 0.000 1.018 557 S CB -0.239 62.988 63.200 0.045 0.000 0.876 557 S HN 0.300 nan 8.310 nan 0.000 0.448 558 I N 1.969 122.510 120.570 -0.049 0.000 2.142 558 I HA -0.094 4.074 4.170 -0.004 0.000 0.240 558 I C 2.918 179.019 176.117 -0.027 0.000 1.078 558 I CA 1.492 62.749 61.300 -0.073 0.000 1.343 558 I CB -1.959 35.921 38.000 -0.199 0.000 1.046 558 I HN 0.391 nan 8.210 nan 0.000 0.405 559 A N 0.640 123.426 122.820 -0.057 0.000 1.902 559 A HA -0.216 4.102 4.320 -0.004 0.000 0.217 559 A C 1.969 179.533 177.584 -0.033 0.000 1.181 559 A CA 1.982 53.989 52.037 -0.051 0.000 0.623 559 A CB -0.638 18.318 19.000 -0.073 0.000 0.818 559 A HN 0.366 nan 8.150 nan 0.000 0.443 560 D N -0.651 119.705 120.400 -0.073 0.000 2.144 560 D HA -0.071 4.566 4.640 -0.004 0.000 0.200 560 D C 2.010 178.430 176.300 0.199 0.000 0.978 560 D CA 1.728 55.665 54.000 -0.106 0.000 0.833 560 D CB -0.583 39.887 40.800 -0.551 0.000 0.961 560 D HN 0.408 nan 8.370 nan 0.000 0.470 561 T N 1.054 115.792 114.554 0.307 0.000 2.737 561 T HA -0.108 4.240 4.350 -0.004 0.000 0.265 561 T C 1.633 176.441 174.700 0.180 0.000 1.038 561 T CA 0.929 63.225 62.100 0.327 0.000 1.144 561 T CB -0.198 68.829 68.868 0.264 0.000 0.866 561 T HN 0.076 nan 8.240 nan 0.000 0.434 562 N N 1.598 120.361 118.700 0.106 0.000 2.104 562 N HA -0.038 4.700 4.740 -0.004 0.000 0.190 562 N C 2.072 177.615 175.510 0.054 0.000 1.024 562 N CA 1.357 54.446 53.050 0.065 0.000 0.853 562 N CB -0.609 37.893 38.487 0.025 0.000 1.008 562 N HN 0.440 nan 8.380 nan 0.000 0.424 563 A N 0.722 123.571 122.820 0.048 0.000 1.902 563 A HA -0.103 4.215 4.320 -0.004 0.000 0.217 563 A C 2.437 180.027 177.584 0.009 0.000 1.181 563 A CA 1.924 53.970 52.037 0.014 0.000 0.623 563 A CB -0.824 18.173 19.000 -0.005 0.000 0.818 563 A HN 0.217 nan 8.150 nan 0.000 0.443 564 V N -1.892 118.076 119.914 0.090 0.000 2.453 564 V HA -0.155 3.962 4.120 -0.004 0.000 0.247 564 V C 2.213 178.359 176.094 0.086 0.000 1.048 564 V CA 1.714 64.064 62.300 0.084 0.000 1.049 564 V CB -0.945 31.034 31.823 0.260 0.000 0.672 564 V HN 0.462 nan 8.190 nan 0.000 0.457 565 I N 0.380 121.019 120.570 0.115 0.000 2.179 565 I HA -0.244 3.924 4.170 -0.004 0.000 0.242 565 I C 2.794 178.948 176.117 0.062 0.000 1.088 565 I CA 2.203 63.572 61.300 0.116 0.000 1.357 565 I CB -0.475 37.590 38.000 0.108 0.000 1.051 565 I HN 0.387 nan 8.210 nan 0.000 0.409 566 Q N 1.671 121.483 119.800 0.019 0.000 2.096 566 Q HA -0.269 4.069 4.340 -0.004 0.000 0.204 566 Q C 2.091 178.055 176.000 -0.061 0.000 0.982 566 Q CA 1.928 57.725 55.803 -0.010 0.000 0.850 566 Q CB -0.285 28.442 28.738 -0.019 0.000 0.901 566 Q HN 0.334 nan 8.270 nan 0.000 0.422 567 K N -1.514 118.787 120.400 -0.164 0.000 2.063 567 K HA -0.198 4.120 4.320 -0.004 0.000 0.208 567 K C 1.266 177.686 176.600 -0.300 0.000 1.048 567 K CA 1.673 57.759 56.287 -0.334 0.000 0.928 567 K CB -0.112 32.010 32.500 -0.630 0.000 0.713 567 K HN 0.309 nan 8.250 nan 0.000 0.442 568 Y N -1.378 118.937 120.300 0.025 0.000 2.522 568 Y HA 0.297 4.847 4.550 -0.000 0.000 0.277 568 Y C 1.958 177.867 175.900 0.015 0.000 1.104 568 Y CA 0.345 58.455 58.100 0.017 0.000 1.260 568 Y CB 0.116 38.584 38.460 0.013 0.000 1.151 568 Y HN 0.114 nan 8.280 nan 0.000 0.539 569 A N -0.683 122.230 122.820 0.154 0.000 2.063 569 A HA 0.438 4.755 4.320 -0.004 0.000 0.211 569 A C 2.044 179.668 177.584 0.067 0.000 1.177 569 A CA 0.891 52.990 52.037 0.103 0.000 0.759 569 A CB -0.774 18.286 19.000 0.100 0.000 0.857 569 A HN 0.543 nan 8.150 nan 0.000 0.468 570 G N -0.471 108.357 108.800 0.046 0.000 2.148 570 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.254 570 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.254 570 G C 0.457 175.375 174.900 0.030 0.000 0.981 570 G CA 1.323 46.439 45.100 0.028 0.000 0.670 570 G HN 1.570 nan 8.290 nan 0.000 0.528 571 T N -2.325 112.254 114.554 0.041 0.000 2.910 571 T HA 0.824 5.172 4.350 -0.004 0.000 0.287 571 T C -0.331 174.392 174.700 0.038 0.000 1.050 571 T CA 0.243 62.369 62.100 0.043 0.000 1.011 571 T CB 2.473 71.378 68.868 0.061 0.000 1.195 571 T HN 0.996 nan 8.240 nan 0.000 0.540 572 T N 0.186 114.760 114.554 0.033 0.000 2.921 572 T HA 0.617 4.965 4.350 -0.004 0.000 0.297 572 T C -3.123 171.592 174.700 0.024 0.000 1.013 572 T CA -1.515 60.600 62.100 0.025 0.000 0.990 572 T CB 1.240 70.111 68.868 0.005 0.000 1.023 572 T HN 0.415 nan 8.240 nan 0.000 0.447 573 P HA 0.347 nan 4.420 nan 0.000 0.271 573 P C 0.382 177.670 177.300 -0.020 0.000 1.218 573 P CA -0.546 62.586 63.100 0.054 0.000 0.780 573 P CB 0.707 32.457 31.700 0.083 0.000 0.901 574 K N 1.035 121.396 120.400 -0.065 0.000 2.367 574 K HA 0.266 4.584 4.320 -0.004 0.000 0.195 574 K C 0.051 176.302 176.600 -0.582 0.000 1.060 574 K CA 0.373 56.445 56.287 -0.359 0.000 1.022 574 K CB 0.168 32.336 32.500 -0.554 0.000 0.894 574 K HN 0.372 nan 8.250 nan 0.000 0.540 575 F N -0.178 119.770 119.950 -0.004 0.000 2.546 575 F HA 0.436 4.961 4.527 -0.003 0.000 0.320 575 F C -0.400 175.454 175.800 0.090 0.000 1.076 575 F CA -1.490 56.521 58.000 0.018 0.000 0.928 575 F CB 1.495 40.480 39.000 -0.025 0.000 1.189 575 F HN -0.241 nan 8.300 nan 0.000 0.465 576 F N 2.742 122.725 119.950 0.054 0.000 2.540 576 F HA 0.671 5.196 4.527 -0.003 0.000 0.317 576 F C -0.908 174.816 175.800 -0.128 0.000 1.104 576 F CA -1.207 56.716 58.000 -0.129 0.000 0.913 576 F CB 1.553 40.301 39.000 -0.420 0.000 1.170 576 F HN 0.473 nan 8.300 nan 0.000 0.450 577 R N 7.061 127.177 120.500 -0.641 0.000 2.337 577 R HA 0.542 4.880 4.340 -0.004 0.000 0.319 577 R C -2.868 172.846 176.300 -0.977 0.000 0.954 577 R CA -2.160 53.563 56.100 -0.628 0.000 0.840 577 R CB 1.310 31.414 30.300 -0.327 0.000 1.164 577 R HN 0.327 nan 8.270 nan 0.000 0.472 578 P HA 0.090 nan 4.420 nan 0.000 0.268 578 P C -2.521 174.615 177.300 -0.274 0.000 1.204 578 P CA -1.199 61.454 63.100 -0.745 0.000 0.768 578 P CB 0.302 31.831 31.700 -0.285 0.000 0.842 579 P HA -0.069 nan 4.420 nan 0.000 0.262 579 P C 0.028 177.288 177.300 -0.067 0.000 1.182 579 P CA 0.733 63.716 63.100 -0.195 0.000 0.761 579 P CB -0.328 31.246 31.700 -0.209 0.000 0.795 580 N N 1.809 120.495 118.700 -0.024 0.000 2.778 580 N HA -0.236 4.502 4.740 -0.004 0.000 0.249 580 N C -0.070 175.410 175.510 -0.049 0.000 1.069 580 N CA 0.317 53.339 53.050 -0.048 0.000 0.831 580 N CB -1.566 36.893 38.487 -0.047 0.000 1.142 580 N HN 0.438 nan 8.380 nan 0.000 0.573 581 L N -2.096 119.103 121.223 -0.041 0.000 4.232 581 L HA -0.259 4.079 4.340 -0.004 0.000 0.415 581 L C -0.374 176.495 176.870 -0.002 0.000 1.168 581 L CA 1.134 55.956 54.840 -0.030 0.000 0.966 581 L CB -1.566 40.479 42.059 -0.023 0.000 2.052 581 L HN 0.344 nan 8.230 nan 0.000 0.887 582 E N 0.783 120.980 120.200 -0.004 0.000 2.167 582 E HA 0.428 4.776 4.350 -0.004 0.000 0.284 582 E C 0.642 177.266 176.600 0.039 0.000 1.016 582 E CA 0.252 56.664 56.400 0.020 0.000 0.817 582 E CB 1.181 30.890 29.700 0.015 0.000 1.080 582 E HN 0.267 nan 8.360 nan 0.000 0.397 583 T N -0.302 114.282 114.554 0.050 0.000 2.926 583 T HA 0.758 5.105 4.350 -0.004 0.000 0.289 583 T C -0.190 174.551 174.700 0.068 0.000 1.054 583 T CA -0.836 61.279 62.100 0.025 0.000 1.015 583 T CB 1.698 70.516 68.868 -0.083 0.000 1.167 583 T HN 0.388 nan 8.240 nan 0.000 0.526 584 S N -0.425 115.321 115.700 0.077 0.000 2.625 584 S HA 0.588 5.055 4.470 -0.004 0.000 0.271 584 S C -2.614 172.113 174.600 0.211 0.000 1.161 584 S CA -1.272 57.005 58.200 0.129 0.000 0.820 584 S CB 1.171 64.424 63.200 0.088 0.000 1.137 584 S HN 0.423 nan 8.310 nan 0.000 0.470 585 P HA -0.050 nan 4.420 nan 0.000 0.215 585 P C 1.376 178.770 177.300 0.157 0.000 1.153 585 P CA 1.770 64.976 63.100 0.177 0.000 0.853 585 P CB -0.285 31.469 31.700 0.089 0.000 0.788 586 T N -0.226 114.393 114.554 0.109 0.000 2.746 586 T HA -0.148 4.199 4.350 -0.004 0.000 0.267 586 T C 1.681 176.442 174.700 0.101 0.000 1.039 586 T CA 0.984 63.135 62.100 0.086 0.000 1.142 586 T CB -0.901 68.002 68.868 0.059 0.000 0.866 586 T HN -0.009 nan 8.240 nan 0.000 0.444 587 L N 0.391 121.679 121.223 0.108 0.000 1.994 587 L HA 0.036 4.374 4.340 -0.004 0.000 0.208 587 L C 1.993 178.980 176.870 0.195 0.000 1.071 587 L CA 1.707 56.623 54.840 0.126 0.000 0.745 587 L CB -0.885 41.252 42.059 0.130 0.000 0.892 587 L HN 0.143 nan 8.230 nan 0.000 0.431 588 F N 0.278 120.286 119.950 0.096 0.000 2.126 588 F HA -0.224 4.301 4.527 -0.003 0.000 0.299 588 F C 2.229 178.029 175.800 0.001 0.000 1.096 588 F CA 1.563 59.496 58.000 -0.112 0.000 1.255 588 F CB -0.714 38.121 39.000 -0.276 0.000 0.997 588 F HN 0.270 nan 8.300 nan 0.000 0.479 589 N N -0.484 118.336 118.700 0.199 0.000 2.461 589 N HA -0.045 4.693 4.740 -0.004 0.000 0.188 589 N C 0.653 176.217 175.510 0.089 0.000 1.134 589 N CA 0.450 53.572 53.050 0.120 0.000 0.878 589 N CB -0.266 38.267 38.487 0.077 0.000 0.972 589 N HN 0.359 nan 8.380 nan 0.000 0.456 590 N N -0.016 118.739 118.700 0.091 0.000 2.177 590 N HA 0.103 4.841 4.740 -0.004 0.000 0.218 590 N C -0.758 174.754 175.510 0.003 0.000 1.182 590 N CA 0.139 53.211 53.050 0.036 0.000 0.882 590 N CB 1.900 40.396 38.487 0.015 0.000 1.052 590 N HN -0.110 nan 8.380 nan 0.000 0.519 591 V N 1.293 121.244 119.914 0.061 0.000 2.409 591 V HA 0.155 4.273 4.120 -0.004 0.000 0.290 591 V C -0.376 175.789 176.094 0.119 0.000 1.017 591 V CA -0.730 61.557 62.300 -0.021 0.000 0.841 591 V CB 1.988 33.670 31.823 -0.235 0.000 1.003 591 V HN -0.105 nan 8.190 nan 0.000 0.426 592 D N 4.995 125.414 120.400 0.030 0.000 3.057 592 D HA 0.445 5.083 4.640 -0.004 0.000 0.246 592 D C -0.389 175.927 176.300 0.027 0.000 1.238 592 D CA 0.403 54.433 54.000 0.049 0.000 0.949 592 D CB -0.206 40.600 40.800 0.009 0.000 1.086 592 D HN 0.450 nan 8.370 nan 0.000 0.487 593 L N -0.306 120.971 121.223 0.089 0.000 2.376 593 L HA 0.475 4.813 4.340 -0.004 0.000 0.258 593 L C -0.307 176.695 176.870 0.220 0.000 1.013 593 L CA -1.469 53.399 54.840 0.046 0.000 0.822 593 L CB 2.216 44.276 42.059 0.003 0.000 1.388 593 L HN -0.306 nan 8.230 nan 0.000 0.413 594 V N 1.575 121.524 119.914 0.059 0.000 2.508 594 V HA 0.140 4.258 4.120 -0.004 0.000 0.281 594 V C -0.308 176.114 176.094 0.546 0.000 1.041 594 V CA 0.010 62.465 62.300 0.257 0.000 1.016 594 V CB 0.457 32.203 31.823 -0.128 0.000 0.984 594 V HN 0.282 nan 8.190 nan 0.000 0.478 595 F N 5.059 125.278 119.950 0.448 0.000 2.438 595 F HA 0.486 5.012 4.527 -0.003 0.000 0.356 595 F C 0.380 176.434 175.800 0.424 0.000 1.099 595 F CA -0.467 57.785 58.000 0.419 0.000 1.185 595 F CB 1.317 40.568 39.000 0.418 0.000 1.115 595 F HN 0.360 nan 8.300 nan 0.000 0.526 596 V N 1.114 121.253 119.914 0.375 0.000 2.680 596 V HA 0.984 5.102 4.120 -0.004 0.000 0.309 596 V C -0.068 176.097 176.094 0.119 0.000 1.052 596 V CA -0.354 62.109 62.300 0.272 0.000 0.908 596 V CB 1.076 32.981 31.823 0.137 0.000 1.001 596 V HN 0.781 nan 8.190 nan 0.000 0.431 597 G N 1.839 110.712 108.800 0.122 0.000 2.727 597 G HA2 0.843 4.801 3.960 -0.004 0.000 0.212 597 G HA3 0.843 4.801 3.960 -0.004 0.000 0.212 597 G C 0.502 175.398 174.900 -0.007 0.000 2.076 597 G CA 0.022 45.145 45.100 0.038 0.000 0.744 597 G HN 2.123 nan 8.290 nan 0.000 0.775 598 G N -1.508 107.299 108.800 0.012 0.000 2.381 598 G HA2 0.374 4.332 3.960 -0.004 0.000 0.672 598 G HA3 0.374 4.332 3.960 -0.004 0.000 0.672 598 G C -1.172 173.724 174.900 -0.006 0.000 1.324 598 G CA -0.265 44.828 45.100 -0.012 0.000 0.975 598 G HN 1.229 nan 8.290 nan 0.000 0.593 599 L N 1.477 122.690 121.223 -0.015 0.000 2.477 599 L HA 0.601 4.939 4.340 -0.004 0.000 0.272 599 L C 1.383 178.264 176.870 0.019 0.000 1.157 599 L CA 0.902 55.742 54.840 -0.000 0.000 0.889 599 L CB 0.332 42.377 42.059 -0.024 0.000 1.158 599 L HN 1.215 nan 8.230 nan 0.000 0.473 600 T N 2.036 116.639 114.554 0.082 0.000 2.912 600 T HA 0.783 5.131 4.350 -0.004 0.000 0.280 600 T C 0.270 175.057 174.700 0.145 0.000 0.989 600 T CA -0.288 61.919 62.100 0.179 0.000 0.995 600 T CB 1.682 70.754 68.868 0.340 0.000 1.077 600 T HN 0.811 nan 8.240 nan 0.000 0.531 601 A N 0.437 123.354 122.820 0.163 0.000 2.569 601 A HA 0.463 4.781 4.320 -0.004 0.000 0.284 601 A C 0.477 177.981 177.584 -0.134 0.000 0.948 601 A CA -0.328 51.719 52.037 0.016 0.000 1.007 601 A CB -0.983 18.020 19.000 0.005 0.000 1.232 601 A HN 1.023 nan 8.150 nan 0.000 0.530 602 N N 0.896 119.366 118.700 -0.384 0.000 2.714 602 N HA -0.198 4.540 4.740 -0.004 0.000 0.250 602 N C 0.285 175.308 175.510 -0.811 0.000 1.117 602 N CA 0.800 53.223 53.050 -1.045 0.000 0.719 602 N CB -0.436 37.701 38.487 -0.584 0.000 1.081 602 N HN 0.764 nan 8.380 nan 0.000 0.557 603 D N -0.335 119.871 120.400 -0.323 0.000 2.325 603 D HA -0.055 4.583 4.640 -0.004 0.000 0.225 603 D C 1.030 177.420 176.300 0.149 0.000 1.096 603 D CA -0.220 53.776 54.000 -0.008 0.000 0.844 603 D CB -0.575 40.324 40.800 0.164 0.000 0.925 603 D HN 0.753 nan 8.370 nan 0.000 0.513 604 W N 0.245 121.532 121.300 -0.022 0.000 3.278 604 W HA 0.431 5.087 4.660 -0.006 0.000 0.308 604 W C -0.104 176.372 176.519 -0.072 0.000 1.253 604 W CA -0.838 56.405 57.345 -0.171 0.000 1.759 604 W CB -0.274 28.985 29.460 -0.334 0.000 1.093 604 W HN -0.255 nan 8.180 nan 0.000 0.648 605 I N 4.495 124.817 120.570 -0.415 0.000 2.330 605 I HA 0.193 4.361 4.170 -0.004 0.000 0.286 605 I C -1.219 174.816 176.117 -0.136 0.000 1.025 605 I CA -2.182 58.941 61.300 -0.296 0.000 1.197 605 I CB 1.684 39.416 38.000 -0.447 0.000 1.358 605 I HN -0.276 nan 8.210 nan 0.000 0.467 606 P HA -0.060 nan 4.420 nan 0.000 0.241 606 P C 1.132 178.415 177.300 -0.028 0.000 1.191 606 P CA 0.633 63.725 63.100 -0.012 0.000 0.771 606 P CB 0.227 31.929 31.700 0.003 0.000 0.929 607 S N -1.113 114.557 115.700 -0.050 0.000 2.527 607 S HA -0.007 4.461 4.470 -0.004 0.000 0.222 607 S C 1.072 175.636 174.600 -0.060 0.000 0.985 607 S CA 0.154 58.326 58.200 -0.047 0.000 0.921 607 S CB -1.544 61.629 63.200 -0.046 0.000 0.772 607 S HN 0.287 nan 8.310 nan 0.000 0.529 608 T N 1.823 116.327 114.554 -0.085 0.000 2.856 608 T HA 0.505 4.853 4.350 -0.004 0.000 0.292 608 T C 0.303 174.960 174.700 -0.070 0.000 0.980 608 T CA -0.299 61.745 62.100 -0.092 0.000 1.091 608 T CB 1.115 69.899 68.868 -0.141 0.000 0.936 608 T HN 0.376 nan 8.240 nan 0.000 0.503 609 T N 0.226 114.744 114.554 -0.060 0.000 2.847 609 T HA 0.591 4.939 4.350 -0.004 0.000 0.279 609 T C 1.831 176.499 174.700 -0.053 0.000 0.984 609 T CA -0.478 61.593 62.100 -0.048 0.000 0.988 609 T CB 0.662 69.507 68.868 -0.038 0.000 1.040 609 T HN 0.841 nan 8.240 nan 0.000 0.528 610 A N 0.213 123.005 122.820 -0.047 0.000 1.892 610 A HA -0.159 4.159 4.320 -0.004 0.000 0.218 610 A C 2.292 179.852 177.584 -0.041 0.000 1.188 610 A CA 2.182 54.192 52.037 -0.046 0.000 0.631 610 A CB -1.299 17.680 19.000 -0.035 0.000 0.822 610 A HN 1.061 nan 8.150 nan 0.000 0.447 611 E N -0.407 119.773 120.200 -0.034 0.000 2.110 611 E HA -0.275 4.073 4.350 -0.004 0.000 0.193 611 E C 2.085 178.663 176.600 -0.037 0.000 0.988 611 E CA 1.451 57.833 56.400 -0.031 0.000 0.804 611 E CB -0.223 29.463 29.700 -0.025 0.000 0.745 611 E HN 0.782 nan 8.360 nan 0.000 0.458 612 Q N -0.030 119.743 119.800 -0.045 0.000 2.079 612 Q HA -0.102 4.236 4.340 -0.004 0.000 0.200 612 Q C 2.351 178.315 176.000 -0.060 0.000 0.974 612 Q CA 1.335 57.107 55.803 -0.052 0.000 0.840 612 Q CB -0.005 28.696 28.738 -0.062 0.000 0.898 612 Q HN 0.216 nan 8.270 nan 0.000 0.430 613 R N 0.351 120.813 120.500 -0.064 0.000 2.081 613 R HA -0.111 4.227 4.340 -0.004 0.000 0.235 613 R C 2.309 178.580 176.300 -0.048 0.000 1.131 613 R CA 1.277 57.340 56.100 -0.062 0.000 0.960 613 R CB -0.416 29.847 30.300 -0.062 0.000 0.856 613 R HN 0.202 nan 8.270 nan 0.000 0.436 614 A N 1.260 124.054 122.820 -0.043 0.000 1.902 614 A HA -0.118 4.200 4.320 -0.004 0.000 0.217 614 A C 2.386 179.946 177.584 -0.040 0.000 1.181 614 A CA 1.689 53.702 52.037 -0.040 0.000 0.623 614 A CB -0.745 18.233 19.000 -0.036 0.000 0.818 614 A HN 0.403 nan 8.150 nan 0.000 0.443 615 A N -0.152 122.645 122.820 -0.038 0.000 1.940 615 A HA 0.130 4.448 4.320 -0.004 0.000 0.219 615 A C 2.486 180.048 177.584 -0.037 0.000 1.176 615 A CA 2.142 54.158 52.037 -0.035 0.000 0.631 615 A CB -0.971 18.011 19.000 -0.031 0.000 0.814 615 A HN 1.070 nan 8.150 nan 0.000 0.446 616 A N -0.647 122.148 122.820 -0.041 0.000 1.902 616 A HA 0.020 4.337 4.320 -0.004 0.000 0.217 616 A C 2.244 179.805 177.584 -0.038 0.000 1.181 616 A CA 1.804 53.819 52.037 -0.038 0.000 0.623 616 A CB -0.842 18.131 19.000 -0.044 0.000 0.818 616 A HN 0.371 nan 8.150 nan 0.000 0.443 617 V N 0.053 119.939 119.914 -0.046 0.000 2.270 617 V HA -0.232 3.885 4.120 -0.004 0.000 0.245 617 V C 2.418 178.464 176.094 -0.081 0.000 1.043 617 V CA 1.998 64.261 62.300 -0.061 0.000 1.014 617 V CB -0.663 31.123 31.823 -0.062 0.000 0.645 617 V HN 0.562 nan 8.190 nan 0.000 0.447 618 I N 0.625 121.152 120.570 -0.073 0.000 2.286 618 I HA -0.214 3.954 4.170 -0.004 0.000 0.248 618 I C 2.147 178.225 176.117 -0.066 0.000 1.115 618 I CA 1.403 62.652 61.300 -0.084 0.000 1.392 618 I CB -0.432 37.535 38.000 -0.056 0.000 1.065 618 I HN 0.377 nan 8.210 nan 0.000 0.418 619 N N 0.646 119.319 118.700 -0.044 0.000 2.457 619 N HA -0.028 4.710 4.740 -0.004 0.000 0.180 619 N C 1.743 177.238 175.510 -0.026 0.000 1.050 619 N CA 1.167 54.200 53.050 -0.027 0.000 0.906 619 N CB 0.153 38.628 38.487 -0.019 0.000 0.968 619 N HN 0.416 nan 8.380 nan 0.000 0.445 620 G N 0.246 109.023 108.800 -0.039 0.000 2.719 620 G HA2 0.079 4.037 3.960 -0.004 0.000 0.211 620 G HA3 0.079 4.037 3.960 -0.004 0.000 0.211 620 G C 0.597 175.471 174.900 -0.044 0.000 1.140 620 G CA -0.072 45.009 45.100 -0.032 0.000 0.790 620 G HN 0.008 nan 8.290 nan 0.000 0.529 621 V N 2.331 122.192 119.914 -0.087 0.000 2.715 621 V HA 0.384 4.502 4.120 -0.004 0.000 0.299 621 V C 0.273 176.352 176.094 -0.026 0.000 1.054 621 V CA -0.024 62.196 62.300 -0.133 0.000 1.077 621 V CB 0.759 32.371 31.823 -0.351 0.000 0.972 621 V HN 0.440 nan 8.190 nan 0.000 0.484 622 R N 2.235 122.758 120.500 0.038 0.000 2.831 622 R HA 0.443 4.781 4.340 -0.004 0.000 0.266 622 R C -1.256 175.162 176.300 0.196 0.000 1.051 622 R CA -1.115 55.077 56.100 0.154 0.000 0.943 622 R CB 0.735 31.077 30.300 0.071 0.000 1.228 622 R HN 0.529 nan 8.270 nan 0.000 0.467 623 D N 0.094 120.580 120.400 0.143 0.000 2.472 623 D HA 0.156 4.794 4.640 -0.004 0.000 0.248 623 D C 1.067 177.386 176.300 0.031 0.000 1.174 623 D CA 2.358 56.401 54.000 0.070 0.000 0.883 623 D CB 0.306 41.082 40.800 -0.040 0.000 1.149 623 D HN 0.720 nan 8.370 nan 0.000 0.488 624 G N 2.583 111.394 108.800 0.019 0.000 2.176 624 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.232 624 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.232 624 G C 0.621 175.503 174.900 -0.029 0.000 0.986 624 G CA 0.282 45.367 45.100 -0.024 0.000 0.643 624 G HN 0.680 nan 8.290 nan 0.000 0.522 625 T N 1.387 115.929 114.554 -0.020 0.000 2.930 625 T HA 0.455 4.803 4.350 -0.004 0.000 0.306 625 T C 0.841 175.503 174.700 -0.063 0.000 1.045 625 T CA 0.386 62.462 62.100 -0.040 0.000 1.134 625 T CB 1.060 69.892 68.868 -0.059 0.000 0.961 625 T HN 0.316 nan 8.240 nan 0.000 0.545 626 I N 3.802 124.340 120.570 -0.053 0.000 2.315 626 I HA 0.322 4.490 4.170 -0.004 0.000 0.291 626 I C 0.079 176.137 176.117 -0.099 0.000 1.006 626 I CA -0.435 60.818 61.300 -0.078 0.000 1.265 626 I CB 0.749 38.718 38.000 -0.052 0.000 1.387 626 I HN 0.454 nan 8.210 nan 0.000 0.475 627 I N 7.284 127.768 120.570 -0.142 0.000 2.315 627 I HA 0.259 4.427 4.170 -0.004 0.000 0.291 627 I C -0.202 175.776 176.117 -0.232 0.000 1.006 627 I CA -0.388 60.815 61.300 -0.161 0.000 1.265 627 I CB 1.295 39.194 38.000 -0.168 0.000 1.387 627 I HN 0.444 nan 8.210 nan 0.000 0.475 628 L N 8.173 129.288 121.223 -0.180 0.000 2.259 628 L HA 0.531 4.869 4.340 -0.004 0.000 0.288 628 L C -0.892 175.866 176.870 -0.186 0.000 1.051 628 L CA -0.215 54.493 54.840 -0.220 0.000 0.824 628 L CB 0.287 42.258 42.059 -0.146 0.000 1.206 628 L HN 0.588 nan 8.230 nan 0.000 0.429 629 L N 3.319 124.348 121.223 -0.324 0.000 2.271 629 L HA 0.545 4.883 4.340 -0.004 0.000 0.265 629 L C -1.053 175.718 176.870 -0.166 0.000 1.013 629 L CA -1.085 53.670 54.840 -0.141 0.000 0.820 629 L CB 1.897 43.841 42.059 -0.191 0.000 1.352 629 L HN 0.501 nan 8.230 nan 0.000 0.443 630 H N -0.636 118.603 119.070 0.281 0.000 2.489 630 H HA 0.159 4.712 4.556 -0.004 0.000 0.343 630 H C -0.232 175.419 175.328 0.539 0.000 1.086 630 H CA -0.700 55.562 56.048 0.356 0.000 1.198 630 H CB 1.356 31.309 29.762 0.319 0.000 1.490 630 H HN 0.532 nan 8.280 nan 0.000 0.504 631 D N 1.908 122.624 120.400 0.527 0.000 2.234 631 D HA -0.046 4.592 4.640 -0.004 0.000 0.205 631 D C 0.075 176.581 176.300 0.342 0.000 0.962 631 D CA 0.539 54.760 54.000 0.368 0.000 0.855 631 D CB 0.447 41.371 40.800 0.206 0.000 0.951 631 D HN 0.142 nan 8.370 nan 0.000 0.500 632 V N 0.905 120.977 119.914 0.263 0.000 2.483 632 V HA 0.409 4.527 4.120 -0.004 0.000 0.297 632 V C -0.442 175.587 176.094 -0.109 0.000 1.027 632 V CA -0.688 61.660 62.300 0.080 0.000 0.855 632 V CB 1.758 33.643 31.823 0.104 0.000 0.995 632 V HN 0.053 nan 8.190 nan 0.000 0.424 633 Q N 3.286 122.841 119.800 -0.409 0.000 2.575 633 Q HA 0.475 4.813 4.340 -0.004 0.000 0.290 633 Q C -2.895 172.923 176.000 -0.304 0.000 0.963 633 Q CA -1.762 53.769 55.803 -0.454 0.000 0.783 633 Q CB 2.577 30.846 28.738 -0.781 0.000 1.467 633 Q HN 0.410 nan 8.270 nan 0.000 0.402 634 P HA 0.036 nan 4.420 nan 0.000 0.267 634 P C -0.569 176.697 177.300 -0.057 0.000 1.200 634 P CA 0.322 63.362 63.100 -0.100 0.000 0.772 634 P CB 0.607 32.261 31.700 -0.076 0.000 0.855 635 E N 2.755 122.948 120.200 -0.011 0.000 2.283 635 E HA 0.296 4.644 4.350 -0.004 0.000 0.267 635 E C -2.023 174.591 176.600 0.023 0.000 1.045 635 E CA -1.838 54.585 56.400 0.037 0.000 0.884 635 E CB -0.268 29.456 29.700 0.040 0.000 1.106 635 E HN 0.374 nan 8.360 nan 0.000 0.408 636 P HA -0.010 nan 4.420 nan 0.000 0.265 636 P C -0.894 176.482 177.300 0.126 0.000 1.193 636 P CA 0.485 63.619 63.100 0.056 0.000 0.765 636 P CB 0.313 32.029 31.700 0.026 0.000 0.823 637 H N 3.484 122.553 119.070 -0.001 0.000 2.490 637 H HA 0.261 4.810 4.556 -0.011 0.000 0.230 637 H C -2.230 173.109 175.328 0.019 0.000 1.417 637 H CA -1.993 54.062 56.048 0.012 0.000 1.449 637 H CB 0.615 30.393 29.762 0.027 0.000 1.649 637 H HN 0.204 nan 8.280 nan 0.000 0.519 638 P HA 0.076 nan 4.420 nan 0.000 0.243 638 P C 0.659 177.842 177.300 -0.196 0.000 1.668 638 P CA 0.022 63.043 63.100 -0.132 0.000 0.898 638 P CB 0.182 31.841 31.700 -0.068 0.000 1.637 639 T N 1.410 115.728 114.554 -0.394 0.000 2.746 639 T HA -0.042 4.306 4.350 -0.004 0.000 0.267 639 T C -0.738 173.912 174.700 -0.083 0.000 1.039 639 T CA 1.796 63.750 62.100 -0.242 0.000 1.142 639 T CB -1.424 67.258 68.868 -0.311 0.000 0.866 639 T HN 0.277 nan 8.240 nan 0.000 0.444 640 P HA -0.056 nan 4.420 nan 0.000 0.215 640 P C 1.268 178.563 177.300 -0.007 0.000 1.157 640 P CA 1.170 64.251 63.100 -0.032 0.000 0.868 640 P CB -0.025 31.653 31.700 -0.036 0.000 0.788 641 E N -0.373 119.813 120.200 -0.023 0.000 2.153 641 E HA -0.129 4.219 4.350 -0.004 0.000 0.194 641 E C 2.119 178.715 176.600 -0.007 0.000 0.988 641 E CA 1.382 57.778 56.400 -0.007 0.000 0.811 641 E CB -1.053 28.636 29.700 -0.018 0.000 0.746 641 E HN 0.143 nan 8.360 nan 0.000 0.466 642 A N 0.687 123.492 122.820 -0.025 0.000 1.978 642 A HA -0.172 4.146 4.320 -0.004 0.000 0.220 642 A C 2.102 179.673 177.584 -0.021 0.000 1.170 642 A CA 1.120 53.142 52.037 -0.026 0.000 0.636 642 A CB -0.656 18.323 19.000 -0.034 0.000 0.810 642 A HN 0.218 nan 8.150 nan 0.000 0.448 643 L N -0.457 120.764 121.223 -0.003 0.000 2.191 643 L HA -0.166 4.171 4.340 -0.004 0.000 0.212 643 L C 1.603 178.423 176.870 -0.084 0.000 1.103 643 L CA 1.053 55.876 54.840 -0.030 0.000 0.769 643 L CB -0.636 41.439 42.059 0.027 0.000 0.908 643 L HN 0.316 nan 8.230 nan 0.000 0.438 644 D N 0.241 120.651 120.400 0.017 0.000 2.309 644 D HA -0.108 4.530 4.640 -0.004 0.000 0.212 644 D C 2.103 178.376 176.300 -0.045 0.000 0.968 644 D CA 1.242 55.272 54.000 0.051 0.000 0.882 644 D CB 0.263 41.135 40.800 0.119 0.000 0.918 644 D HN 0.434 nan 8.370 nan 0.000 0.503 645 I N -0.164 120.371 120.570 -0.058 0.000 2.685 645 I HA -0.050 4.118 4.170 -0.004 0.000 0.251 645 I C 2.319 178.387 176.117 -0.082 0.000 1.102 645 I CA 0.110 61.376 61.300 -0.057 0.000 1.442 645 I CB 0.136 38.117 38.000 -0.032 0.000 1.194 645 I HN -0.161 nan 8.210 nan 0.000 0.448 646 I N 1.254 121.775 120.570 -0.082 0.000 2.127 646 I HA -0.328 3.839 4.170 -0.004 0.000 0.241 646 I C 2.485 178.572 176.117 -0.049 0.000 1.075 646 I CA 1.924 63.191 61.300 -0.055 0.000 1.334 646 I CB -0.276 37.702 38.000 -0.037 0.000 1.040 646 I HN 0.150 nan 8.210 nan 0.000 0.405 647 I N 0.327 120.761 120.570 -0.226 0.000 2.142 647 I HA -0.182 3.986 4.170 -0.004 0.000 0.240 647 I C -0.404 175.610 176.117 -0.172 0.000 1.078 647 I CA 1.578 62.682 61.300 -0.327 0.000 1.343 647 I CB -1.604 35.925 38.000 -0.784 0.000 1.046 647 I HN 0.148 nan 8.210 nan 0.000 0.405 648 P HA -0.117 nan 4.420 nan 0.000 0.217 648 P C 1.634 178.930 177.300 -0.007 0.000 1.150 648 P CA 1.555 64.593 63.100 -0.103 0.000 0.832 648 P CB -0.115 31.531 31.700 -0.091 0.000 0.787 649 T N -0.250 114.297 114.554 -0.012 0.000 2.737 649 T HA -0.068 4.280 4.350 -0.004 0.000 0.265 649 T C 1.739 176.470 174.700 0.052 0.000 1.038 649 T CA 1.089 63.199 62.100 0.015 0.000 1.144 649 T CB -0.872 67.993 68.868 -0.004 0.000 0.866 649 T HN 0.050 nan 8.240 nan 0.000 0.434 650 L N 0.388 121.648 121.223 0.062 0.000 2.093 650 L HA -0.036 4.302 4.340 -0.004 0.000 0.208 650 L C 2.652 179.631 176.870 0.182 0.000 1.085 650 L CA 1.224 56.102 54.840 0.064 0.000 0.755 650 L CB -0.473 41.494 42.059 -0.153 0.000 0.904 650 L HN 0.220 nan 8.230 nan 0.000 0.435 651 K N 0.169 120.684 120.400 0.193 0.000 2.103 651 K HA -0.176 4.142 4.320 -0.004 0.000 0.207 651 K C 2.356 179.023 176.600 0.112 0.000 1.048 651 K CA 1.789 58.177 56.287 0.169 0.000 0.930 651 K CB -0.212 32.388 32.500 0.166 0.000 0.716 651 K HN 0.361 nan 8.250 nan 0.000 0.444 652 S N 0.893 116.647 115.700 0.091 0.000 2.423 652 S HA -0.110 4.358 4.470 -0.004 0.000 0.231 652 S C 1.709 176.346 174.600 0.062 0.000 1.014 652 S CA 0.737 58.975 58.200 0.063 0.000 0.965 652 S CB -0.121 63.109 63.200 0.049 0.000 0.785 652 S HN 0.244 nan 8.310 nan 0.000 0.495 653 R N 0.585 121.146 120.500 0.101 0.000 2.320 653 R HA 0.284 4.622 4.340 -0.004 0.000 0.211 653 R C 1.412 177.715 176.300 0.005 0.000 0.931 653 R CA 0.429 56.586 56.100 0.095 0.000 1.071 653 R CB -0.041 30.381 30.300 0.204 0.000 1.025 653 R HN 0.620 nan 8.270 nan 0.000 0.495 654 G N -0.072 108.728 108.800 0.001 0.000 2.159 654 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.227 654 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.227 654 G C -0.210 174.590 174.900 -0.167 0.000 0.986 654 G CA -0.457 44.584 45.100 -0.099 0.000 0.651 654 G HN 0.249 nan 8.290 nan 0.000 0.523 655 Y N 0.976 121.215 120.300 -0.102 0.000 2.301 655 Y HA 0.582 5.130 4.550 -0.002 0.000 0.328 655 Y C 0.983 176.773 175.900 -0.182 0.000 1.242 655 Y CA -0.097 57.889 58.100 -0.190 0.000 1.323 655 Y CB 0.792 39.055 38.460 -0.329 0.000 1.266 655 Y HN 0.215 nan 8.280 nan 0.000 0.527 656 E N 1.398 121.574 120.200 -0.040 0.000 2.266 656 E HA 0.377 4.725 4.350 -0.004 0.000 0.268 656 E C -1.680 174.841 176.600 -0.132 0.000 0.879 656 E CA -0.806 55.585 56.400 -0.015 0.000 0.762 656 E CB 1.625 31.342 29.700 0.028 0.000 1.199 656 E HN 0.330 nan 8.360 nan 0.000 0.422 657 F N 1.858 121.849 119.950 0.069 0.000 2.408 657 F HA 0.363 4.889 4.527 -0.001 0.000 0.344 657 F C 0.256 176.088 175.800 0.054 0.000 1.112 657 F CA -0.659 57.371 58.000 0.050 0.000 1.096 657 F CB 1.196 40.225 39.000 0.048 0.000 1.129 657 F HN 0.147 nan 8.300 nan 0.000 0.486 658 V N -0.764 119.257 119.914 0.178 0.000 3.040 658 V HA 0.737 4.855 4.120 -0.004 0.000 0.312 658 V C -0.097 176.061 176.094 0.107 0.000 1.115 658 V CA -1.038 61.337 62.300 0.126 0.000 0.998 658 V CB 1.234 33.102 31.823 0.075 0.000 1.042 658 V HN 0.774 nan 8.190 nan 0.000 0.433 659 T N -0.105 114.510 114.554 0.100 0.000 2.766 659 T HA 0.368 4.715 4.350 -0.004 0.000 0.295 659 T C 1.160 175.864 174.700 0.007 0.000 1.024 659 T CA 0.037 62.178 62.100 0.069 0.000 1.018 659 T CB 0.560 69.488 68.868 0.100 0.000 1.002 659 T HN 0.677 nan 8.240 nan 0.000 0.532 660 L N 0.357 121.513 121.223 -0.111 0.000 2.046 660 L HA -0.104 4.234 4.340 -0.004 0.000 0.208 660 L C 3.245 180.093 176.870 -0.037 0.000 1.077 660 L CA 1.675 56.342 54.840 -0.288 0.000 0.747 660 L CB -1.184 40.272 42.059 -1.005 0.000 0.896 660 L HN 0.837 nan 8.230 nan 0.000 0.432 661 T N -0.685 113.932 114.554 0.105 0.000 2.746 661 T HA -0.207 4.141 4.350 -0.004 0.000 0.267 661 T C 1.750 176.575 174.700 0.207 0.000 1.039 661 T CA 1.500 63.754 62.100 0.257 0.000 1.142 661 T CB -0.149 68.855 68.868 0.227 0.000 0.866 661 T HN 0.387 nan 8.240 nan 0.000 0.444 662 E N 0.404 120.690 120.200 0.144 0.000 2.077 662 E HA -0.090 4.258 4.350 -0.004 0.000 0.193 662 E C 2.114 178.788 176.600 0.123 0.000 0.989 662 E CA 0.695 57.167 56.400 0.120 0.000 0.800 662 E CB -0.232 29.524 29.700 0.093 0.000 0.746 662 E HN 0.210 nan 8.360 nan 0.000 0.452 663 L N 0.302 121.597 121.223 0.121 0.000 1.989 663 L HA -0.187 4.151 4.340 -0.004 0.000 0.211 663 L C 1.916 178.838 176.870 0.087 0.000 1.071 663 L CA 1.737 56.621 54.840 0.074 0.000 0.749 663 L CB -0.548 41.529 42.059 0.029 0.000 0.890 663 L HN 0.023 nan 8.230 nan 0.000 0.431 664 F N -0.192 119.766 119.950 0.014 0.000 2.069 664 F HA -0.225 4.299 4.527 -0.004 0.000 0.298 664 F C 2.512 178.337 175.800 0.042 0.000 1.113 664 F CA 2.057 60.079 58.000 0.036 0.000 1.214 664 F CB -1.348 37.700 39.000 0.080 0.000 0.978 664 F HN 0.061 nan 8.300 nan 0.000 0.474 665 T N 0.517 115.217 114.554 0.244 0.000 2.708 665 T HA -0.171 4.176 4.350 -0.004 0.000 0.266 665 T C 2.166 176.922 174.700 0.093 0.000 1.037 665 T CA 1.374 63.562 62.100 0.148 0.000 1.146 665 T CB -0.615 68.327 68.868 0.124 0.000 0.865 665 T HN 0.146 nan 8.240 nan 0.000 0.435 666 L N 0.269 121.537 121.223 0.076 0.000 2.275 666 L HA 0.006 4.343 4.340 -0.004 0.000 0.215 666 L C 2.363 179.247 176.870 0.023 0.000 1.119 666 L CA 0.848 55.713 54.840 0.043 0.000 0.790 666 L CB -0.284 41.795 42.059 0.034 0.000 0.919 666 L HN 0.054 nan 8.230 nan 0.000 0.443 667 K N 0.103 120.512 120.400 0.015 0.000 2.444 667 K HA 0.175 4.492 4.320 -0.004 0.000 0.193 667 K C 1.237 177.842 176.600 0.008 0.000 1.024 667 K CA 0.772 57.053 56.287 -0.011 0.000 1.077 667 K CB 0.331 32.793 32.500 -0.064 0.000 0.833 667 K HN 0.299 nan 8.250 nan 0.000 0.517 668 G N 1.537 110.360 108.800 0.039 0.000 2.176 668 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.252 668 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.252 668 G C -0.032 174.911 174.900 0.071 0.000 1.024 668 G CA 0.223 45.355 45.100 0.052 0.000 0.755 668 G HN 0.115 nan 8.290 nan 0.000 0.507 669 V N 1.325 121.297 119.914 0.096 0.000 2.350 669 V HA 0.412 4.530 4.120 -0.004 0.000 0.276 669 V C -1.470 174.789 176.094 0.276 0.000 1.028 669 V CA -1.713 60.675 62.300 0.147 0.000 0.860 669 V CB 1.608 33.456 31.823 0.042 0.000 0.990 669 V HN 0.126 nan 8.190 nan 0.000 0.453 670 P HA 0.159 nan 4.420 nan 0.000 0.266 670 P C -0.207 177.216 177.300 0.206 0.000 1.195 670 P CA 0.054 63.258 63.100 0.173 0.000 0.768 670 P CB 0.435 32.204 31.700 0.115 0.000 0.838 671 I N 2.860 123.457 120.570 0.044 0.000 2.243 671 I HA 0.109 4.277 4.170 -0.004 0.000 0.297 671 I C 0.423 176.449 176.117 -0.151 0.000 1.161 671 I CA 0.323 61.488 61.300 -0.224 0.000 1.298 671 I CB -0.248 37.523 38.000 -0.382 0.000 1.475 671 I HN 0.194 nan 8.210 nan 0.000 0.561 672 D N 8.763 129.137 120.400 -0.043 0.000 2.454 672 D HA 0.253 4.891 4.640 -0.004 0.000 0.247 672 D C -1.653 174.679 176.300 0.052 0.000 1.129 672 D CA -2.265 51.747 54.000 0.020 0.000 0.877 672 D CB 1.950 42.800 40.800 0.084 0.000 1.082 672 D HN 0.163 nan 8.370 nan 0.000 0.537 673 P HA -0.079 nan 4.420 nan 0.000 0.234 673 P C 0.963 178.324 177.300 0.101 0.000 1.167 673 P CA 0.386 63.532 63.100 0.076 0.000 0.763 673 P CB 0.177 31.892 31.700 0.025 0.000 0.835 674 S N -1.163 114.578 115.700 0.068 0.000 2.522 674 S HA 0.010 4.478 4.470 -0.004 0.000 0.227 674 S C 0.899 175.524 174.600 0.042 0.000 0.986 674 S CA -0.105 58.124 58.200 0.048 0.000 0.929 674 S CB -1.093 62.126 63.200 0.030 0.000 0.769 674 S HN -0.087 nan 8.310 nan 0.000 0.529 675 V N 3.205 123.172 119.914 0.089 0.000 2.415 675 V HA 0.231 4.349 4.120 -0.004 0.000 0.267 675 V C 0.287 176.385 176.094 0.007 0.000 1.042 675 V CA -0.098 62.248 62.300 0.077 0.000 1.000 675 V CB 0.462 32.418 31.823 0.223 0.000 1.015 675 V HN 0.222 nan 8.190 nan 0.000 0.478 676 K N 5.906 126.187 120.400 -0.199 0.000 3.141 676 K HA 0.393 4.711 4.320 -0.004 0.000 0.248 676 K C 0.089 176.094 176.600 -0.991 0.000 1.282 676 K CA 0.109 56.048 56.287 -0.580 0.000 1.251 676 K CB -0.143 32.008 32.500 -0.581 0.000 1.533 676 K HN 0.598 nan 8.250 nan 0.000 0.409 677 R N -0.254 119.970 120.500 -0.462 0.000 2.725 677 R HA 0.420 4.758 4.340 -0.004 0.000 0.277 677 R C -0.620 175.734 176.300 0.089 0.000 0.987 677 R CA -0.841 55.072 56.100 -0.311 0.000 0.901 677 R CB 1.983 32.102 30.300 -0.301 0.000 1.207 677 R HN 0.116 nan 8.270 nan 0.000 0.463 678 M N 2.388 122.124 119.600 0.228 0.000 2.146 678 M HA 0.298 4.776 4.480 -0.004 0.000 0.357 678 M C -1.368 175.045 176.300 0.189 0.000 1.261 678 M CA -0.233 55.285 55.300 0.363 0.000 1.106 678 M CB 0.500 33.320 32.600 0.366 0.000 1.612 678 M HN 0.476 nan 8.290 nan 0.000 0.470 679 Y N 4.513 124.971 120.300 0.264 0.000 2.365 679 Y HA 0.234 4.782 4.550 -0.004 0.000 0.340 679 Y C 0.964 176.940 175.900 0.126 0.000 1.016 679 Y CA -0.190 58.026 58.100 0.192 0.000 1.196 679 Y CB 0.354 38.982 38.460 0.281 0.000 1.167 679 Y HN 0.685 nan 8.280 nan 0.000 0.509 680 N N 0.991 119.803 118.700 0.186 0.000 2.325 680 N HA 0.025 4.763 4.740 -0.004 0.000 0.182 680 N C -0.363 175.193 175.510 0.078 0.000 1.088 680 N CA 0.357 53.471 53.050 0.107 0.000 0.879 680 N CB 0.493 39.017 38.487 0.062 0.000 0.983 680 N HN 0.583 nan 8.380 nan 0.000 0.471 681 S N -1.320 114.442 115.700 0.105 0.000 2.611 681 S HA 0.556 5.024 4.470 -0.004 0.000 0.268 681 S C -1.140 173.497 174.600 0.061 0.000 1.156 681 S CA -0.821 57.407 58.200 0.047 0.000 0.817 681 S CB 2.133 65.344 63.200 0.019 0.000 1.122 681 S HN -0.211 nan 8.310 nan 0.000 0.466 682 V N 2.417 122.299 119.914 -0.053 0.000 2.531 682 V HA 0.615 4.733 4.120 -0.004 0.000 0.301 682 V C -2.280 173.751 176.094 -0.106 0.000 1.034 682 V CA -1.699 60.506 62.300 -0.158 0.000 0.865 682 V CB 1.542 33.081 31.823 -0.473 0.000 0.995 682 V HN 0.913 nan 8.190 nan 0.000 0.424 683 P HA 0.236 nan 4.420 nan 0.000 0.273 683 P C 0.313 177.630 177.300 0.029 0.000 1.250 683 P CA -0.363 62.726 63.100 -0.018 0.000 0.793 683 P CB 0.920 32.614 31.700 -0.009 0.000 1.011 684 L N 0.000 121.254 121.223 0.052 0.000 2.949 684 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 684 L CA 0.000 54.806 54.840 -0.057 0.000 0.813 684 L CB 0.000 41.949 42.059 -0.184 0.000 0.961 684 L HN 0.000 nan 8.230 nan 0.000 0.502