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 2fb8_1_B DATA FIRST_RESID 449 DATA SEQUENCE DWEIPDGQIT VGQRIGSGSF GTVYKGKWHG DVAVKMLNVT APTPQQLQAF DATA SEQUENCE KNEVGVLRKT RHVNILLFMG YSTKPQLAIV TQWCEGSSLY HHLHIIETKF DATA SEQUENCE EMIKLIDIAR QTAQGMDYLH AKSIIHRDLK SNNIFLHEDL TVKIGDFGLA DATA SEQUENCE TVXXXXXXXX XXXXXSGSIL WMAPEVIRMQ DKNPYSFQSD VYAFGIVLYE DATA SEQUENCE LMTGQLPYSN INNRDQIIFM VGRGYLSPDL SKVRSNCPKA MKRLMAECLK DATA SEQUENCE KKRDERPLFP QILASIELLA RS 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 449 D HA 0.000 nan 4.640 nan 0.000 0.175 449 D C 0.000 175.930 176.300 -0.618 0.000 2.045 449 D CA 0.000 53.750 54.000 -0.417 0.000 0.868 449 D CB 0.000 40.743 40.800 -0.094 0.000 0.688 450 W N 0.337 121.727 121.300 0.150 0.000 2.304 450 W HA 0.275 4.972 4.660 0.060 0.000 0.326 450 W C 0.213 176.612 176.519 -0.199 0.000 0.920 450 W CA -0.560 56.856 57.345 0.119 0.000 1.518 450 W CB 0.881 30.583 29.460 0.404 0.000 1.112 450 W HN 0.247 nan 8.180 nan 0.000 0.528 451 E N 1.862 121.921 120.200 -0.234 0.000 2.259 451 E HA 0.230 4.615 4.350 0.059 0.000 0.281 451 E C -0.216 176.154 176.600 -0.382 0.000 1.037 451 E CA -0.344 55.602 56.400 -0.758 0.000 0.854 451 E CB 0.735 30.105 29.700 -0.549 0.000 1.051 451 E HN 0.034 nan 8.360 nan 0.000 0.409 452 I N 7.211 127.512 120.570 -0.448 0.000 2.471 452 I HA 0.111 4.316 4.170 0.059 0.000 0.286 452 I C -1.918 174.068 176.117 -0.219 0.000 1.079 452 I CA -1.984 59.080 61.300 -0.394 0.000 1.398 452 I CB 0.704 38.239 38.000 -0.775 0.000 1.403 452 I HN 0.394 nan 8.210 nan 0.000 0.530 453 P HA -0.061 nan 4.420 nan 0.000 0.261 453 P C -0.889 176.387 177.300 -0.041 0.000 1.173 453 P CA 0.048 63.135 63.100 -0.021 0.000 0.760 453 P CB 0.184 31.923 31.700 0.064 0.000 0.783 454 D N 2.033 122.410 120.400 -0.039 0.000 2.472 454 D HA 0.250 4.925 4.640 0.059 0.000 0.237 454 D C 1.571 177.860 176.300 -0.018 0.000 1.141 454 D CA 1.637 55.614 54.000 -0.038 0.000 0.875 454 D CB -0.204 40.580 40.800 -0.027 0.000 1.192 454 D HN 0.646 nan 8.370 nan 0.000 0.450 455 G N 1.774 110.559 108.800 -0.024 0.000 2.198 455 G HA2 -0.374 3.621 3.960 0.059 0.000 0.260 455 G HA3 -0.374 3.621 3.960 0.059 0.000 0.260 455 G C 0.778 175.687 174.900 0.016 0.000 1.025 455 G CA 0.503 45.597 45.100 -0.010 0.000 0.769 455 G HN 0.562 nan 8.290 nan 0.000 0.507 456 Q N -1.181 118.642 119.800 0.038 0.000 2.396 456 Q HA 0.356 4.732 4.340 0.059 0.000 0.220 456 Q C 1.538 177.633 176.000 0.158 0.000 0.900 456 Q CA -0.025 55.856 55.803 0.131 0.000 0.925 456 Q CB 0.526 29.438 28.738 0.290 0.000 1.065 456 Q HN 0.696 nan 8.270 nan 0.000 0.535 457 I N 1.748 122.346 120.570 0.046 0.000 2.696 457 I HA 0.028 4.233 4.170 0.059 0.000 0.284 457 I C 0.360 176.489 176.117 0.019 0.000 1.129 457 I CA 0.213 61.535 61.300 0.037 0.000 1.410 457 I CB 1.036 39.004 38.000 -0.054 0.000 1.399 457 I HN 0.048 nan 8.210 nan 0.000 0.579 458 T N 3.151 117.717 114.554 0.020 0.000 2.900 458 T HA 0.645 5.030 4.350 0.059 0.000 0.295 458 T C -0.840 173.839 174.700 -0.035 0.000 1.044 458 T CA -0.713 61.374 62.100 -0.020 0.000 0.995 458 T CB 1.797 70.653 68.868 -0.019 0.000 1.072 458 T HN 0.211 nan 8.240 nan 0.000 0.473 459 V N 2.632 122.499 119.914 -0.078 0.000 2.513 459 V HA 0.773 4.928 4.120 0.059 0.000 0.299 459 V C 0.928 176.983 176.094 -0.065 0.000 1.035 459 V CA 0.135 62.371 62.300 -0.107 0.000 0.889 459 V CB 1.523 33.167 31.823 -0.298 0.000 0.988 459 V HN 1.247 nan 8.190 nan 0.000 0.440 460 G N 2.481 111.277 108.800 -0.007 0.000 3.157 460 G HA2 0.237 4.232 3.960 0.059 0.000 0.206 460 G HA3 0.237 4.232 3.960 0.059 0.000 0.206 460 G C -0.039 174.920 174.900 0.099 0.000 1.903 460 G CA -0.187 44.917 45.100 0.008 0.000 0.771 460 G HN 0.517 nan 8.290 nan 0.000 0.750 461 Q N 1.175 121.016 119.800 0.069 0.000 2.263 461 Q HA 0.226 4.602 4.340 0.059 0.000 0.270 461 Q C 0.639 176.745 176.000 0.177 0.000 1.104 461 Q CA -0.125 55.740 55.803 0.103 0.000 0.909 461 Q CB 0.245 29.005 28.738 0.037 0.000 1.214 461 Q HN 0.400 nan 8.270 nan 0.000 0.400 462 R N 4.593 125.211 120.500 0.197 0.000 2.537 462 R HA -0.055 4.320 4.340 0.059 0.000 0.281 462 R C 0.035 176.294 176.300 -0.069 0.000 0.988 462 R CA 0.143 56.190 56.100 -0.088 0.000 1.077 462 R CB 0.298 30.555 30.300 -0.072 0.000 0.932 462 R HN 0.756 nan 8.270 nan 0.000 0.409 463 I N 2.608 123.104 120.570 -0.124 0.000 3.039 463 I HA 0.325 4.530 4.170 0.059 0.000 0.270 463 I C 1.302 177.401 176.117 -0.031 0.000 1.150 463 I CA 1.375 62.673 61.300 -0.003 0.000 1.448 463 I CB -0.856 37.186 38.000 0.071 0.000 1.197 463 I HN 0.913 nan 8.210 nan 0.000 0.450 464 G N -0.030 108.709 108.800 -0.102 0.000 2.351 464 G HA2 0.132 4.127 3.960 0.059 0.000 0.279 464 G HA3 0.132 4.127 3.960 0.059 0.000 0.279 464 G C -1.293 173.573 174.900 -0.057 0.000 1.297 464 G CA -0.517 44.548 45.100 -0.058 0.000 0.886 464 G HN -0.003 nan 8.290 nan 0.000 0.493 465 S N -0.636 115.056 115.700 -0.012 0.000 2.586 465 S HA 0.608 5.113 4.470 0.059 0.000 0.274 465 S C 1.066 175.680 174.600 0.024 0.000 1.281 465 S CA 0.447 58.653 58.200 0.010 0.000 1.035 465 S CB 1.485 64.698 63.200 0.022 0.000 0.962 465 S HN 1.471 nan 8.310 nan 0.000 0.512 466 G N 0.257 109.085 108.800 0.046 0.000 2.884 466 G HA2 0.350 4.345 3.960 0.059 0.000 0.198 466 G HA3 0.350 4.345 3.960 0.059 0.000 0.198 466 G C 0.601 175.526 174.900 0.043 0.000 1.083 466 G CA 0.642 45.767 45.100 0.042 0.000 0.740 466 G HN 0.969 nan 8.290 nan 0.000 0.690 467 S N -0.776 114.979 115.700 0.091 0.000 7.192 467 S HA -0.034 4.471 4.470 0.059 0.000 0.051 467 S C 1.432 176.155 174.600 0.204 0.000 1.449 467 S CA 0.780 59.036 58.200 0.093 0.000 1.095 467 S CB -0.984 62.232 63.200 0.027 0.000 1.249 467 S HN 0.872 nan 8.310 nan 0.000 0.539 468 F N 4.070 124.045 119.950 0.042 0.000 2.710 468 F HA 0.714 5.275 4.527 0.057 0.000 0.298 468 F C 0.793 176.627 175.800 0.057 0.000 1.137 468 F CA 0.695 58.727 58.000 0.054 0.000 1.444 468 F CB -0.608 38.441 39.000 0.082 0.000 1.111 468 F HN 0.810 nan 8.300 nan 0.000 0.580 469 G N -0.422 108.748 108.800 0.616 0.000 2.604 469 G HA2 0.406 4.401 3.960 0.059 0.000 0.242 469 G HA3 0.406 4.401 3.960 0.059 0.000 0.242 469 G C -1.506 173.531 174.900 0.228 0.000 1.208 469 G CA -0.154 45.203 45.100 0.429 0.000 0.912 469 G HN 0.157 nan 8.290 nan 0.000 0.502 470 T N 0.438 115.119 114.554 0.213 0.000 2.829 470 T HA 0.601 4.986 4.350 0.059 0.000 0.280 470 T C -0.496 174.203 174.700 -0.001 0.000 0.999 470 T CA -0.307 61.826 62.100 0.055 0.000 0.983 470 T CB 1.965 70.854 68.868 0.036 0.000 0.968 470 T HN 0.452 nan 8.240 nan 0.000 0.446 471 V N 3.828 123.655 119.914 -0.145 0.000 2.439 471 V HA 0.471 4.626 4.120 0.059 0.000 0.282 471 V C -1.051 174.878 176.094 -0.275 0.000 1.039 471 V CA -0.586 61.663 62.300 -0.085 0.000 0.913 471 V CB 0.310 32.113 31.823 -0.034 0.000 0.983 471 V HN 0.794 nan 8.190 nan 0.000 0.460 472 Y N 2.553 122.929 120.300 0.127 0.000 2.536 472 Y HA 0.519 5.106 4.550 0.062 0.000 0.347 472 Y C 0.198 176.190 175.900 0.153 0.000 1.000 472 Y CA -0.949 57.220 58.100 0.115 0.000 1.051 472 Y CB 1.865 40.368 38.460 0.072 0.000 1.259 472 Y HN 0.464 nan 8.280 nan 0.000 0.468 473 K N 0.813 121.335 120.400 0.203 0.000 2.118 473 K HA 0.751 5.106 4.320 0.059 0.000 0.264 473 K C -0.266 176.309 176.600 -0.043 0.000 1.000 473 K CA -0.242 55.988 56.287 -0.095 0.000 0.929 473 K CB 0.850 32.978 32.500 -0.620 0.000 1.021 473 K HN 0.937 nan 8.250 nan 0.000 0.463 474 G N 1.718 110.462 108.800 -0.095 0.000 2.600 474 G HA2 0.357 4.352 3.960 0.059 0.000 0.293 474 G HA3 0.357 4.352 3.960 0.059 0.000 0.293 474 G C -1.742 173.150 174.900 -0.013 0.000 1.408 474 G CA -0.619 44.472 45.100 -0.015 0.000 0.782 474 G HN 0.371 nan 8.290 nan 0.000 0.482 475 K N -0.073 120.345 120.400 0.029 0.000 2.640 475 K HA 0.311 4.666 4.320 0.059 0.000 0.245 475 K C -2.234 174.437 176.600 0.118 0.000 0.962 475 K CA -0.367 55.938 56.287 0.030 0.000 0.896 475 K CB 2.523 35.009 32.500 -0.025 0.000 1.147 475 K HN 0.553 nan 8.250 nan 0.000 0.445 476 W N 4.408 125.666 121.300 -0.070 0.000 2.822 476 W HA 0.214 4.908 4.660 0.058 0.000 0.317 476 W C -0.230 176.257 176.519 -0.054 0.000 1.033 476 W CA -0.158 57.117 57.345 -0.117 0.000 1.252 476 W CB 0.305 29.738 29.460 -0.045 0.000 1.186 476 W HN 0.697 nan 8.180 nan 0.000 0.383 477 H N 2.921 121.710 119.070 -0.469 0.000 2.770 477 H HA -0.112 4.479 4.556 0.058 0.000 0.309 477 H C 0.678 175.894 175.328 -0.185 0.000 1.206 477 H CA 2.140 57.929 56.048 -0.432 0.000 1.147 477 H CB -1.231 28.099 29.762 -0.721 0.000 1.422 477 H HN 1.210 nan 8.280 nan 0.000 0.420 478 G N -0.332 108.436 108.800 -0.054 0.000 2.541 478 G HA2 -0.108 3.887 3.960 0.059 0.000 0.686 478 G HA3 -0.108 3.887 3.960 0.059 0.000 0.686 478 G C -0.977 173.935 174.900 0.020 0.000 1.286 478 G CA -0.445 44.650 45.100 -0.007 0.000 0.894 478 G HN 0.218 nan 8.290 nan 0.000 0.575 479 D N 0.018 120.422 120.400 0.007 0.000 2.752 479 D HA 0.316 4.991 4.640 0.059 0.000 0.225 479 D C 0.892 177.290 176.300 0.163 0.000 1.104 479 D CA 1.690 55.688 54.000 -0.002 0.000 0.832 479 D CB 0.768 41.541 40.800 -0.046 0.000 1.161 479 D HN 1.441 nan 8.370 nan 0.000 0.505 480 V N -0.881 119.143 119.914 0.184 0.000 2.932 480 V HA 0.783 4.939 4.120 0.059 0.000 0.307 480 V C -0.309 176.009 176.094 0.373 0.000 1.147 480 V CA -1.366 61.104 62.300 0.284 0.000 0.951 480 V CB 1.756 33.721 31.823 0.236 0.000 1.031 480 V HN 0.533 nan 8.190 nan 0.000 0.426 481 A N 3.100 126.176 122.820 0.428 0.000 2.331 481 A HA 0.832 5.187 4.320 0.059 0.000 0.283 481 A C -0.349 177.368 177.584 0.222 0.000 1.142 481 A CA -0.509 51.778 52.037 0.417 0.000 0.812 481 A CB 1.023 20.123 19.000 0.166 0.000 1.074 481 A HN 1.384 nan 8.150 nan 0.000 0.497 482 V N 2.884 122.937 119.914 0.232 0.000 2.531 482 V HA 0.448 4.603 4.120 0.059 0.000 0.301 482 V C -0.099 176.134 176.094 0.232 0.000 1.034 482 V CA -0.644 61.775 62.300 0.198 0.000 0.865 482 V CB 1.762 33.700 31.823 0.193 0.000 0.995 482 V HN 0.958 nan 8.190 nan 0.000 0.424 483 K N 6.352 126.865 120.400 0.189 0.000 2.358 483 K HA 0.860 5.216 4.320 0.059 0.000 0.260 483 K C -0.741 176.044 176.600 0.308 0.000 0.956 483 K CA -0.528 55.877 56.287 0.198 0.000 0.834 483 K CB 1.323 33.852 32.500 0.047 0.000 1.102 483 K HN 0.780 nan 8.250 nan 0.000 0.431 484 M N 2.295 122.143 119.600 0.413 0.000 2.716 484 M HA 0.337 4.852 4.480 0.059 0.000 0.278 484 M C -0.248 176.267 176.300 0.360 0.000 1.281 484 M CA -0.970 54.590 55.300 0.432 0.000 0.814 484 M CB 1.259 34.002 32.600 0.237 0.000 1.719 484 M HN 0.414 nan 8.290 nan 0.000 0.457 485 L N 0.285 121.573 121.223 0.108 0.000 2.209 485 L HA 0.013 4.388 4.340 0.059 0.000 0.207 485 L C 0.839 177.711 176.870 0.004 0.000 1.094 485 L CA 0.994 55.798 54.840 -0.061 0.000 0.790 485 L CB -0.225 41.652 42.059 -0.304 0.000 0.932 485 L HN 1.017 nan 8.230 nan 0.000 0.447 486 N N -1.416 117.299 118.700 0.024 0.000 1.904 486 N HA -0.222 4.553 4.740 0.059 0.000 0.217 486 N C 0.511 176.018 175.510 -0.005 0.000 1.020 486 N CA 1.260 54.330 53.050 0.034 0.000 3.606 486 N CB -1.139 37.404 38.487 0.092 0.000 0.733 486 N HN 0.058 nan 8.380 nan 0.000 0.351 487 V N 1.147 121.046 119.914 -0.025 0.000 3.099 487 V HA -0.023 4.132 4.120 0.059 0.000 0.283 487 V C 1.018 177.079 176.094 -0.056 0.000 1.363 487 V CA 1.599 63.871 62.300 -0.046 0.000 1.422 487 V CB 0.571 32.347 31.823 -0.078 0.000 0.944 487 V HN 0.520 nan 8.190 nan 0.000 0.527 488 T N 3.474 117.999 114.554 -0.048 0.000 3.031 488 T HA 0.596 4.981 4.350 0.059 0.000 0.305 488 T C -0.528 174.146 174.700 -0.044 0.000 0.985 488 T CA 0.542 62.614 62.100 -0.047 0.000 1.008 488 T CB 0.464 69.311 68.868 -0.035 0.000 1.005 488 T HN 2.316 nan 8.240 nan 0.000 0.444 489 A N 4.775 127.564 122.820 -0.051 0.000 1.614 489 A HA 0.066 4.421 4.320 0.059 0.000 0.247 489 A C -2.915 174.634 177.584 -0.058 0.000 1.191 489 A CA -0.323 51.685 52.037 -0.047 0.000 0.602 489 A CB -1.457 17.523 19.000 -0.033 0.000 1.425 489 A HN 0.613 nan 8.150 nan 0.000 0.217 490 P HA 0.718 nan 4.420 nan 0.000 0.287 490 P C 0.170 177.435 177.300 -0.059 0.000 1.292 490 P CA -0.388 62.662 63.100 -0.084 0.000 0.879 490 P CB 0.759 32.379 31.700 -0.133 0.000 1.214 491 T N 1.972 116.493 114.554 -0.055 0.000 2.906 491 T HA 0.067 4.452 4.350 0.059 0.000 0.320 491 T C -1.512 173.171 174.700 -0.027 0.000 1.088 491 T CA -0.282 61.797 62.100 -0.035 0.000 1.120 491 T CB -0.702 68.148 68.868 -0.031 0.000 1.000 491 T HN 0.342 nan 8.240 nan 0.000 0.550 492 P HA -0.099 nan 4.420 nan 0.000 0.220 492 P C 1.401 178.704 177.300 0.004 0.000 1.144 492 P CA 1.126 64.225 63.100 -0.001 0.000 0.800 492 P CB 0.185 31.885 31.700 0.001 0.000 0.772 493 Q N -0.859 118.940 119.800 -0.001 0.000 2.061 493 Q HA -0.100 4.275 4.340 0.059 0.000 0.195 493 Q C 2.357 178.361 176.000 0.008 0.000 0.967 493 Q CA 1.005 56.812 55.803 0.006 0.000 0.829 493 Q CB -0.414 28.326 28.738 0.003 0.000 0.900 493 Q HN 0.335 nan 8.270 nan 0.000 0.450 494 Q N 0.584 120.371 119.800 -0.021 0.000 2.077 494 Q HA -0.213 4.162 4.340 0.059 0.000 0.206 494 Q C 2.128 178.103 176.000 -0.041 0.000 0.989 494 Q CA 1.426 57.192 55.803 -0.061 0.000 0.853 494 Q CB -0.304 28.357 28.738 -0.128 0.000 0.907 494 Q HN 0.246 nan 8.270 nan 0.000 0.418 495 L N 0.443 121.654 121.223 -0.019 0.000 2.201 495 L HA -0.153 4.222 4.340 0.059 0.000 0.212 495 L C 2.166 179.113 176.870 0.128 0.000 1.105 495 L CA 1.770 56.637 54.840 0.045 0.000 0.775 495 L CB -0.487 41.582 42.059 0.017 0.000 0.913 495 L HN 0.088 nan 8.230 nan 0.000 0.440 496 Q N 0.364 120.211 119.800 0.078 0.000 2.083 496 Q HA -0.034 4.341 4.340 0.059 0.000 0.198 496 Q C 2.236 178.290 176.000 0.090 0.000 0.969 496 Q CA 2.081 57.925 55.803 0.069 0.000 0.838 496 Q CB -0.536 28.224 28.738 0.035 0.000 0.900 496 Q HN 0.588 nan 8.270 nan 0.000 0.436 497 A N -0.222 122.671 122.820 0.121 0.000 1.940 497 A HA -0.176 4.179 4.320 0.059 0.000 0.219 497 A C 2.009 179.765 177.584 0.288 0.000 1.176 497 A CA 1.586 53.727 52.037 0.173 0.000 0.631 497 A CB -1.002 18.120 19.000 0.203 0.000 0.814 497 A HN 0.592 nan 8.150 nan 0.000 0.446 498 F N 0.597 120.690 119.950 0.238 0.000 2.128 498 F HA -0.049 4.513 4.527 0.058 0.000 0.295 498 F C 2.043 177.893 175.800 0.083 0.000 1.100 498 F CA 1.899 60.102 58.000 0.339 0.000 1.260 498 F CB -0.268 38.962 39.000 0.383 0.000 1.009 498 F HN 0.104 nan 8.300 nan 0.000 0.476 499 K N 0.320 120.662 120.400 -0.097 0.000 2.074 499 K HA -0.250 4.105 4.320 0.059 0.000 0.209 499 K C 1.837 178.281 176.600 -0.260 0.000 1.048 499 K CA 1.916 58.045 56.287 -0.262 0.000 0.926 499 K CB -0.475 31.982 32.500 -0.072 0.000 0.713 499 K HN 0.266 nan 8.250 nan 0.000 0.444 500 N N 0.765 119.383 118.700 -0.137 0.000 2.084 500 N HA -0.174 4.601 4.740 0.059 0.000 0.190 500 N C 1.677 177.073 175.510 -0.189 0.000 1.030 500 N CA 1.312 54.282 53.050 -0.132 0.000 0.849 500 N CB 0.005 38.456 38.487 -0.059 0.000 1.012 500 N HN 0.222 nan 8.380 nan 0.000 0.423 501 E N -0.141 119.942 120.200 -0.196 0.000 2.012 501 E HA -0.159 4.227 4.350 0.059 0.000 0.197 501 E C 1.824 178.178 176.600 -0.409 0.000 1.007 501 E CA 1.420 57.677 56.400 -0.239 0.000 0.816 501 E CB -0.113 29.452 29.700 -0.224 0.000 0.762 501 E HN 0.038 nan 8.360 nan 0.000 0.451 502 V N 0.764 120.341 119.914 -0.563 0.000 2.250 502 V HA -0.323 3.832 4.120 0.059 0.000 0.250 502 V C 2.395 178.119 176.094 -0.618 0.000 1.060 502 V CA 2.187 64.044 62.300 -0.738 0.000 1.030 502 V CB -1.256 30.033 31.823 -0.890 0.000 0.643 502 V HN 0.606 nan 8.190 nan 0.000 0.445 503 G N -0.567 107.967 108.800 -0.443 0.000 2.475 503 G HA2 -0.226 3.769 3.960 0.059 0.000 0.220 503 G HA3 -0.226 3.769 3.960 0.059 0.000 0.220 503 G C 1.539 176.266 174.900 -0.289 0.000 1.125 503 G CA 1.478 46.393 45.100 -0.308 0.000 0.755 503 G HN 0.442 nan 8.290 nan 0.000 0.565 504 V N 0.842 120.567 119.914 -0.314 0.000 2.239 504 V HA -0.072 4.083 4.120 0.059 0.000 0.242 504 V C 2.841 178.652 176.094 -0.472 0.000 1.038 504 V CA 1.385 63.497 62.300 -0.313 0.000 1.002 504 V CB -0.826 30.854 31.823 -0.238 0.000 0.641 504 V HN 0.314 nan 8.190 nan 0.000 0.449 505 L N 0.716 121.546 121.223 -0.654 0.000 1.997 505 L HA -0.297 4.078 4.340 0.059 0.000 0.216 505 L C 2.919 179.349 176.870 -0.734 0.000 1.074 505 L CA 2.658 57.011 54.840 -0.811 0.000 0.763 505 L CB -0.920 40.534 42.059 -1.009 0.000 0.890 505 L HN 0.471 nan 8.230 nan 0.000 0.434 506 R N 1.075 121.047 120.500 -0.880 0.000 2.228 506 R HA -0.235 4.140 4.340 0.059 0.000 0.259 506 R C 1.608 177.795 176.300 -0.189 0.000 1.183 506 R CA 1.857 57.678 56.100 -0.465 0.000 1.002 506 R CB -0.560 29.595 30.300 -0.241 0.000 0.879 506 R HN 0.373 nan 8.270 nan 0.000 0.467 507 K N 1.130 121.406 120.400 -0.206 0.000 2.458 507 K HA 0.032 4.388 4.320 0.059 0.000 0.194 507 K C -0.140 176.452 176.600 -0.013 0.000 1.024 507 K CA 0.771 57.002 56.287 -0.093 0.000 1.108 507 K CB 0.631 33.064 32.500 -0.111 0.000 0.846 507 K HN 0.437 nan 8.250 nan 0.000 0.518 508 T N -0.835 113.710 114.554 -0.015 0.000 2.841 508 T HA 0.542 4.927 4.350 0.059 0.000 0.283 508 T C -0.456 174.302 174.700 0.095 0.000 1.000 508 T CA -1.044 61.143 62.100 0.146 0.000 0.977 508 T CB 1.778 70.631 68.868 -0.025 0.000 0.979 508 T HN 0.023 nan 8.240 nan 0.000 0.446 509 R N 2.136 122.707 120.500 0.118 0.000 3.009 509 R HA 0.337 4.713 4.340 0.059 0.000 0.278 509 R C -1.703 174.501 176.300 -0.161 0.000 1.515 509 R CA -0.712 55.389 56.100 0.001 0.000 1.055 509 R CB 0.855 31.198 30.300 0.072 0.000 1.345 509 R HN 0.852 nan 8.270 nan 0.000 0.421 510 H N 2.173 121.008 119.070 -0.392 0.000 3.159 510 H HA 0.004 4.595 4.556 0.059 0.000 0.313 510 H C 0.856 175.998 175.328 -0.309 0.000 1.071 510 H CA -0.267 55.463 56.048 -0.530 0.000 1.451 510 H CB 1.455 30.452 29.762 -1.276 0.000 2.075 510 H HN 0.268 nan 8.280 nan 0.000 0.443 511 V N 2.602 122.300 119.914 -0.360 0.000 2.409 511 V HA -0.324 3.832 4.120 0.059 0.000 0.261 511 V C 1.138 177.253 176.094 0.035 0.000 1.099 511 V CA 2.484 64.701 62.300 -0.138 0.000 1.100 511 V CB -0.728 31.004 31.823 -0.151 0.000 0.677 511 V HN 0.658 nan 8.190 nan 0.000 0.460 512 N N 0.231 119.100 118.700 0.281 0.000 2.313 512 N HA 0.321 5.097 4.740 0.059 0.000 0.207 512 N C -0.332 175.215 175.510 0.061 0.000 1.141 512 N CA -0.093 53.049 53.050 0.154 0.000 0.830 512 N CB 0.290 38.858 38.487 0.136 0.000 1.008 512 N HN 0.413 nan 8.380 nan 0.000 0.481 513 I N 1.719 122.330 120.570 0.067 0.000 2.503 513 I HA 0.131 4.336 4.170 0.059 0.000 0.282 513 I C -0.332 175.837 176.117 0.085 0.000 1.059 513 I CA -1.001 60.348 61.300 0.082 0.000 1.081 513 I CB 1.249 39.263 38.000 0.024 0.000 1.210 513 I HN -0.030 nan 8.210 nan 0.000 0.450 514 L N 6.561 127.872 121.223 0.146 0.000 3.176 514 L HA -0.200 4.175 4.340 0.059 0.000 0.334 514 L C 0.041 176.943 176.870 0.053 0.000 1.074 514 L CA 0.619 55.526 54.840 0.111 0.000 0.865 514 L CB -0.164 42.011 42.059 0.193 0.000 1.320 514 L HN 0.496 nan 8.230 nan 0.000 0.553 515 L N 7.502 128.722 121.223 -0.005 0.000 2.485 515 L HA 0.213 4.588 4.340 0.059 0.000 0.279 515 L C -0.296 176.568 176.870 -0.009 0.000 1.124 515 L CA 0.207 55.033 54.840 -0.024 0.000 0.888 515 L CB -0.295 41.729 42.059 -0.058 0.000 1.217 515 L HN 0.462 nan 8.230 nan 0.000 0.464 516 F N 5.851 125.704 119.950 -0.163 0.000 2.538 516 F HA 0.172 4.733 4.527 0.058 0.000 0.371 516 F C 0.884 176.527 175.800 -0.262 0.000 1.087 516 F CA 0.346 58.222 58.000 -0.207 0.000 1.250 516 F CB 0.749 39.575 39.000 -0.289 0.000 1.110 516 F HN 0.693 nan 8.300 nan 0.000 0.570 517 M N 3.821 122.874 119.600 -0.912 0.000 2.393 517 M HA 0.332 4.848 4.480 0.059 0.000 0.270 517 M C 0.314 176.100 176.300 -0.856 0.000 1.127 517 M CA 0.515 55.418 55.300 -0.662 0.000 1.104 517 M CB 0.753 33.252 32.600 -0.168 0.000 1.523 517 M HN 0.822 nan 8.290 nan 0.000 0.546 518 G N 0.259 108.236 108.800 -1.372 0.000 2.343 518 G HA2 0.186 4.181 3.960 0.059 0.000 0.298 518 G HA3 0.186 4.181 3.960 0.059 0.000 0.298 518 G C -1.679 173.078 174.900 -0.237 0.000 1.644 518 G CA -0.962 43.715 45.100 -0.705 0.000 0.958 518 G HN 0.270 nan 8.290 nan 0.000 0.702 519 Y N -0.500 119.843 120.300 0.072 0.000 2.654 519 Y HA 0.905 5.490 4.550 0.058 0.000 0.328 519 Y C 0.452 176.440 175.900 0.148 0.000 1.174 519 Y CA -0.773 57.477 58.100 0.250 0.000 1.293 519 Y CB 1.980 40.713 38.460 0.455 0.000 1.464 519 Y HN 1.358 nan 8.280 nan 0.000 0.559 520 S N -1.396 114.492 115.700 0.313 0.000 2.597 520 S HA 0.508 5.013 4.470 0.059 0.000 0.274 520 S C -0.610 174.077 174.600 0.144 0.000 1.132 520 S CA -0.004 58.239 58.200 0.072 0.000 0.835 520 S CB 0.905 64.066 63.200 -0.066 0.000 1.092 520 S HN 1.195 nan 8.310 nan 0.000 0.457 521 T N 1.035 115.617 114.554 0.047 0.000 3.400 521 T HA 0.455 4.840 4.350 0.059 0.000 0.228 521 T C -0.077 174.585 174.700 -0.062 0.000 0.992 521 T CA -0.280 61.805 62.100 -0.025 0.000 1.222 521 T CB -0.540 68.380 68.868 0.087 0.000 1.236 521 T HN 0.581 nan 8.240 nan 0.000 0.357 522 K N 2.964 123.347 120.400 -0.028 0.000 2.249 522 K HA 0.306 4.661 4.320 0.059 0.000 0.280 522 K C -1.698 174.878 176.600 -0.041 0.000 1.033 522 K CA -2.030 54.236 56.287 -0.035 0.000 0.946 522 K CB 1.253 33.741 32.500 -0.019 0.000 1.005 522 K HN 0.186 nan 8.250 nan 0.000 0.469 523 P HA -0.207 nan 4.420 nan 0.000 0.213 523 P C -0.323 176.943 177.300 -0.057 0.000 1.170 523 P CA 1.554 64.627 63.100 -0.046 0.000 0.893 523 P CB 0.294 31.965 31.700 -0.047 0.000 0.784 524 Q N -1.808 117.951 119.800 -0.068 0.000 2.605 524 Q HA 0.589 4.964 4.340 0.059 0.000 0.296 524 Q C -0.752 175.182 176.000 -0.110 0.000 1.056 524 Q CA -1.069 54.678 55.803 -0.092 0.000 0.778 524 Q CB 1.027 29.716 28.738 -0.081 0.000 1.497 524 Q HN -0.117 nan 8.270 nan 0.000 0.443 525 L N 1.462 122.577 121.223 -0.180 0.000 2.342 525 L HA 0.670 5.045 4.340 0.059 0.000 0.285 525 L C -0.663 176.156 176.870 -0.086 0.000 1.095 525 L CA -0.300 54.349 54.840 -0.320 0.000 0.843 525 L CB 0.370 42.084 42.059 -0.575 0.000 1.201 525 L HN 0.760 nan 8.230 nan 0.000 0.445 526 A N 5.335 128.191 122.820 0.060 0.000 2.498 526 A HA 0.840 5.195 4.320 0.059 0.000 0.298 526 A C -0.948 176.894 177.584 0.431 0.000 1.075 526 A CA -0.531 51.679 52.037 0.288 0.000 0.714 526 A CB 1.551 20.652 19.000 0.170 0.000 1.299 526 A HN 0.562 nan 8.150 nan 0.000 0.407 527 I N 0.893 121.683 120.570 0.366 0.000 2.474 527 I HA 0.522 4.727 4.170 0.059 0.000 0.294 527 I C -0.916 175.314 176.117 0.188 0.000 1.005 527 I CA -0.902 60.598 61.300 0.332 0.000 1.113 527 I CB 2.171 40.302 38.000 0.218 0.000 1.289 527 I HN 0.311 nan 8.210 nan 0.000 0.436 528 V N 4.355 124.340 119.914 0.118 0.000 2.444 528 V HA 0.523 4.678 4.120 0.059 0.000 0.294 528 V C -0.003 176.080 176.094 -0.018 0.000 1.022 528 V CA -0.418 61.895 62.300 0.022 0.000 0.850 528 V CB 1.918 33.700 31.823 -0.069 0.000 0.992 528 V HN 0.875 nan 8.190 nan 0.000 0.426 529 T N 1.609 116.186 114.554 0.038 0.000 2.930 529 T HA 0.573 4.959 4.350 0.059 0.000 0.290 529 T C -0.222 174.506 174.700 0.046 0.000 1.052 529 T CA -0.799 61.309 62.100 0.012 0.000 1.017 529 T CB 1.764 70.638 68.868 0.010 0.000 1.137 529 T HN 0.810 nan 8.240 nan 0.000 0.511 530 Q N 1.830 121.640 119.800 0.017 0.000 2.431 530 Q HA -0.092 4.283 4.340 0.059 0.000 0.349 530 Q C -0.452 175.586 176.000 0.064 0.000 1.119 530 Q CA -0.378 55.446 55.803 0.036 0.000 1.065 530 Q CB 0.393 29.096 28.738 -0.059 0.000 1.149 530 Q HN 0.780 nan 8.270 nan 0.000 0.403 531 W N 4.495 125.781 121.300 -0.024 0.000 2.304 531 W HA 0.273 4.968 4.660 0.058 0.000 0.313 531 W C -1.246 175.276 176.519 0.006 0.000 1.323 531 W CA -1.142 56.194 57.345 -0.015 0.000 1.223 531 W CB 0.903 30.375 29.460 0.019 0.000 1.237 531 W HN 0.685 nan 8.180 nan 0.000 0.535 532 C N 7.145 125.972 119.300 -0.788 0.000 2.394 532 C HA 0.134 4.629 4.460 0.059 0.000 0.362 532 C C 0.472 175.190 174.990 -0.454 0.000 1.268 532 C CA -0.461 58.298 59.018 -0.432 0.000 1.828 532 C CB 0.053 27.622 27.740 -0.284 0.000 2.442 532 C HN 0.439 nan 8.230 nan 0.000 0.549 533 E N 2.223 122.484 120.200 0.101 0.000 2.366 533 E HA 0.406 4.791 4.350 0.059 0.000 0.266 533 E C 0.819 177.453 176.600 0.057 0.000 1.015 533 E CA 1.051 57.522 56.400 0.119 0.000 0.906 533 E CB 0.617 30.374 29.700 0.095 0.000 0.979 533 E HN 1.084 nan 8.360 nan 0.000 0.443 534 G N 3.330 112.173 108.800 0.071 0.000 2.750 534 G HA2 -0.220 3.775 3.960 0.059 0.000 0.228 534 G HA3 -0.220 3.775 3.960 0.059 0.000 0.228 534 G C -0.135 174.785 174.900 0.034 0.000 1.367 534 G CA -0.148 44.994 45.100 0.071 0.000 0.871 534 G HN 0.615 nan 8.290 nan 0.000 0.560 535 S N -0.853 114.881 115.700 0.058 0.000 2.767 535 S HA 0.823 5.329 4.470 0.059 0.000 0.300 535 S C 0.822 175.558 174.600 0.227 0.000 1.123 535 S CA 0.309 58.496 58.200 -0.021 0.000 0.992 535 S CB 1.383 64.347 63.200 -0.392 0.000 1.138 535 S HN 2.345 nan 8.310 nan 0.000 0.550 536 S N -0.037 115.812 115.700 0.250 0.000 2.572 536 S HA 0.085 4.591 4.470 0.059 0.000 0.267 536 S C 0.930 175.674 174.600 0.240 0.000 1.361 536 S CA -0.577 57.713 58.200 0.149 0.000 1.009 536 S CB -0.066 63.186 63.200 0.086 0.000 0.888 536 S HN 0.632 nan 8.310 nan 0.000 0.553 537 L N 1.353 122.649 121.223 0.122 0.000 2.093 537 L HA 0.066 4.441 4.340 0.059 0.000 0.208 537 L C 2.089 179.088 176.870 0.216 0.000 1.085 537 L CA 1.699 56.644 54.840 0.175 0.000 0.755 537 L CB -1.623 40.467 42.059 0.051 0.000 0.904 537 L HN 0.905 nan 8.230 nan 0.000 0.435 538 Y N -0.396 119.977 120.300 0.122 0.000 2.053 538 Y HA -0.373 4.194 4.550 0.027 0.000 0.277 538 Y C 2.945 178.955 175.900 0.184 0.000 1.159 538 Y CA 2.423 60.652 58.100 0.216 0.000 1.125 538 Y CB -0.585 38.017 38.460 0.237 0.000 0.969 538 Y HN 0.399 nan 8.280 nan 0.000 0.492 539 H N -0.603 118.652 119.070 0.307 0.000 2.321 539 H HA -0.238 4.356 4.556 0.064 0.000 0.295 539 H C 2.214 177.531 175.328 -0.019 0.000 1.102 539 H CA 2.420 58.558 56.048 0.150 0.000 1.266 539 H CB -0.462 29.362 29.762 0.104 0.000 1.363 539 H HN 0.524 nan 8.280 nan 0.000 0.492 540 H N 0.248 119.443 119.070 0.208 0.000 2.290 540 H HA -0.114 4.477 4.556 0.058 0.000 0.298 540 H C 2.789 178.051 175.328 -0.110 0.000 1.087 540 H CA 1.470 57.576 56.048 0.096 0.000 1.291 540 H CB -0.059 29.839 29.762 0.228 0.000 1.369 540 H HN 0.334 nan 8.280 nan 0.000 0.492 541 L N -0.116 121.006 121.223 -0.168 0.000 2.072 541 L HA -0.128 4.247 4.340 0.059 0.000 0.205 541 L C 1.485 177.989 176.870 -0.611 0.000 1.079 541 L CA 1.233 55.771 54.840 -0.504 0.000 0.752 541 L CB -0.228 41.314 42.059 -0.863 0.000 0.906 541 L HN 0.439 nan 8.230 nan 0.000 0.436 542 H N -2.495 116.424 119.070 -0.252 0.000 3.233 542 H HA 0.297 4.897 4.556 0.074 0.000 0.263 542 H C 1.730 176.902 175.328 -0.261 0.000 1.168 542 H CA 0.044 55.922 56.048 -0.283 0.000 1.159 542 H CB 1.388 30.884 29.762 -0.444 0.000 1.593 542 H HN 0.278 nan 8.280 nan 0.000 0.580 543 I N 0.698 121.144 120.570 -0.206 0.000 3.366 543 I HA -0.034 4.172 4.170 0.059 0.000 0.267 543 I C 1.623 177.600 176.117 -0.234 0.000 1.149 543 I CA 0.533 61.695 61.300 -0.230 0.000 1.436 543 I CB 0.458 38.224 38.000 -0.389 0.000 1.379 543 I HN 0.030 nan 8.210 nan 0.000 0.460 544 I N -1.795 118.618 120.570 -0.260 0.000 4.018 544 I HA 0.241 4.446 4.170 0.059 0.000 0.337 544 I C -0.066 175.991 176.117 -0.100 0.000 1.327 544 I CA -0.112 61.094 61.300 -0.157 0.000 1.100 544 I CB 0.066 37.995 38.000 -0.117 0.000 1.025 544 I HN 0.018 nan 8.210 nan 0.000 0.396 545 E N 1.296 121.431 120.200 -0.109 0.000 2.230 545 E HA -0.169 4.216 4.350 0.059 0.000 0.206 545 E C -0.496 176.036 176.600 -0.114 0.000 1.309 545 E CA 1.006 57.347 56.400 -0.097 0.000 0.697 545 E CB -2.326 27.329 29.700 -0.075 0.000 1.146 545 E HN 0.648 nan 8.360 nan 0.000 0.363 546 T N 0.670 115.139 114.554 -0.141 0.000 2.919 546 T HA 0.272 4.657 4.350 0.059 0.000 0.302 546 T C 0.766 175.268 174.700 -0.329 0.000 1.031 546 T CA -0.170 61.745 62.100 -0.310 0.000 1.127 546 T CB 1.136 69.619 68.868 -0.641 0.000 0.952 546 T HN 0.106 nan 8.240 nan 0.000 0.540 547 K N 2.272 122.492 120.400 -0.299 0.000 2.432 547 K HA 0.290 4.645 4.320 0.059 0.000 0.226 547 K C -0.729 175.768 176.600 -0.172 0.000 1.057 547 K CA -0.334 55.850 56.287 -0.171 0.000 1.034 547 K CB 0.152 32.596 32.500 -0.094 0.000 1.561 547 K HN 0.481 nan 8.250 nan 0.000 0.492 548 F N 2.114 122.032 119.950 -0.054 0.000 2.563 548 F HA -0.046 4.514 4.527 0.056 0.000 0.363 548 F C 1.474 177.243 175.800 -0.053 0.000 1.123 548 F CA -0.022 57.941 58.000 -0.062 0.000 1.307 548 F CB 0.352 39.300 39.000 -0.085 0.000 1.115 548 F HN 0.280 nan 8.300 nan 0.000 0.592 549 E N 2.631 122.926 120.200 0.158 0.000 2.492 549 E HA -0.189 4.196 4.350 0.059 0.000 0.266 549 E C 1.104 177.743 176.600 0.065 0.000 1.047 549 E CA -0.066 56.381 56.400 0.079 0.000 0.968 549 E CB 0.293 30.028 29.700 0.058 0.000 0.960 549 E HN 0.719 nan 8.360 nan 0.000 0.452 550 M N 3.107 122.722 119.600 0.024 0.000 2.108 550 M HA -0.188 4.327 4.480 0.059 0.000 0.261 550 M C 1.853 178.146 176.300 -0.011 0.000 1.066 550 M CA 1.578 56.878 55.300 0.000 0.000 1.107 550 M CB -0.320 32.273 32.600 -0.011 0.000 1.356 550 M HN 0.700 nan 8.290 nan 0.000 0.406 551 I N -0.349 120.219 120.570 -0.004 0.000 2.118 551 I HA -0.389 3.816 4.170 0.059 0.000 0.241 551 I C 2.368 178.465 176.117 -0.034 0.000 1.070 551 I CA 1.871 63.162 61.300 -0.014 0.000 1.327 551 I CB -0.331 37.666 38.000 -0.006 0.000 1.034 551 I HN 0.421 nan 8.210 nan 0.000 0.405 552 K N 0.583 120.962 120.400 -0.035 0.000 2.057 552 K HA -0.184 4.172 4.320 0.059 0.000 0.207 552 K C 2.113 178.603 176.600 -0.184 0.000 1.049 552 K CA 1.327 57.556 56.287 -0.097 0.000 0.931 552 K CB -0.112 32.345 32.500 -0.073 0.000 0.714 552 K HN 0.335 nan 8.250 nan 0.000 0.440 553 L N 1.137 122.267 121.223 -0.156 0.000 2.081 553 L HA -0.248 4.128 4.340 0.059 0.000 0.212 553 L C 2.210 179.005 176.870 -0.126 0.000 1.080 553 L CA 0.892 55.627 54.840 -0.174 0.000 0.754 553 L CB -0.586 41.416 42.059 -0.096 0.000 0.893 553 L HN 0.246 nan 8.230 nan 0.000 0.433 554 I N -0.647 119.875 120.570 -0.080 0.000 2.546 554 I HA -0.215 3.990 4.170 0.059 0.000 0.255 554 I C 2.029 178.123 176.117 -0.038 0.000 1.163 554 I CA 1.298 62.570 61.300 -0.047 0.000 1.457 554 I CB -1.091 36.893 38.000 -0.027 0.000 1.092 554 I HN 0.270 nan 8.210 nan 0.000 0.434 555 D N 1.403 121.765 120.400 -0.064 0.000 2.123 555 D HA -0.093 4.582 4.640 0.059 0.000 0.200 555 D C 2.344 178.609 176.300 -0.058 0.000 0.976 555 D CA 0.777 54.745 54.000 -0.053 0.000 0.831 555 D CB 0.174 40.937 40.800 -0.062 0.000 0.974 555 D HN 0.090 nan 8.370 nan 0.000 0.469 556 I N 0.874 121.373 120.570 -0.118 0.000 2.145 556 I HA -0.296 3.910 4.170 0.059 0.000 0.244 556 I C 2.372 178.480 176.117 -0.014 0.000 1.075 556 I CA 1.427 62.655 61.300 -0.119 0.000 1.332 556 I CB -1.318 36.547 38.000 -0.225 0.000 1.033 556 I HN 0.013 nan 8.210 nan 0.000 0.410 557 A N 0.522 123.349 122.820 0.012 0.000 1.897 557 A HA -0.159 4.196 4.320 0.059 0.000 0.215 557 A C 2.544 180.277 177.584 0.250 0.000 1.181 557 A CA 1.006 53.129 52.037 0.142 0.000 0.620 557 A CB -0.600 18.423 19.000 0.037 0.000 0.821 557 A HN 0.273 nan 8.150 nan 0.000 0.443 558 R N -0.303 120.271 120.500 0.123 0.000 2.096 558 R HA -0.224 4.151 4.340 0.059 0.000 0.240 558 R C 2.362 178.699 176.300 0.061 0.000 1.139 558 R CA 2.238 58.394 56.100 0.093 0.000 0.952 558 R CB -0.334 29.993 30.300 0.045 0.000 0.854 558 R HN 0.713 nan 8.270 nan 0.000 0.436 559 Q N -1.128 118.696 119.800 0.039 0.000 2.079 559 Q HA -0.096 4.279 4.340 0.059 0.000 0.200 559 Q C 2.069 178.064 176.000 -0.007 0.000 0.974 559 Q CA 2.024 57.836 55.803 0.016 0.000 0.840 559 Q CB 0.001 28.743 28.738 0.006 0.000 0.898 559 Q HN 0.370 nan 8.270 nan 0.000 0.430 560 T N 0.886 115.467 114.554 0.044 0.000 2.684 560 T HA -0.203 4.182 4.350 0.059 0.000 0.267 560 T C 1.866 176.474 174.700 -0.154 0.000 1.036 560 T CA 1.406 63.530 62.100 0.039 0.000 1.148 560 T CB -0.298 68.733 68.868 0.272 0.000 0.863 560 T HN 0.398 nan 8.240 nan 0.000 0.436 561 A N 0.860 123.599 122.820 -0.135 0.000 1.929 561 A HA -0.082 4.274 4.320 0.059 0.000 0.216 561 A C 2.253 179.586 177.584 -0.418 0.000 1.176 561 A CA 1.793 53.542 52.037 -0.479 0.000 0.628 561 A CB -0.710 18.192 19.000 -0.164 0.000 0.816 561 A HN 0.466 nan 8.150 nan 0.000 0.444 562 Q N -0.034 119.652 119.800 -0.190 0.000 2.045 562 Q HA -0.122 4.253 4.340 0.059 0.000 0.206 562 Q C 1.965 177.780 176.000 -0.310 0.000 0.991 562 Q CA 2.522 58.232 55.803 -0.155 0.000 0.851 562 Q CB -0.941 27.785 28.738 -0.019 0.000 0.911 562 Q HN 0.498 nan 8.270 nan 0.000 0.418 563 G N -0.215 108.390 108.800 -0.326 0.000 2.432 563 G HA2 -0.223 3.772 3.960 0.059 0.000 0.219 563 G HA3 -0.223 3.772 3.960 0.059 0.000 0.219 563 G C 1.229 175.875 174.900 -0.423 0.000 1.135 563 G CA 1.065 45.922 45.100 -0.406 0.000 0.767 563 G HN 0.285 nan 8.290 nan 0.000 0.550 564 M N 0.660 119.855 119.600 -0.676 0.000 2.229 564 M HA 0.019 4.535 4.480 0.059 0.000 0.264 564 M C 1.904 177.627 176.300 -0.962 0.000 1.063 564 M CA 0.878 55.576 55.300 -1.003 0.000 1.114 564 M CB -0.857 30.580 32.600 -1.938 0.000 1.387 564 M HN 0.161 nan 8.290 nan 0.000 0.420 565 D N -0.518 119.422 120.400 -0.766 0.000 2.219 565 D HA -0.184 4.491 4.640 0.059 0.000 0.205 565 D C 1.860 178.024 176.300 -0.226 0.000 0.970 565 D CA 0.824 54.579 54.000 -0.408 0.000 0.851 565 D CB -0.024 40.641 40.800 -0.225 0.000 0.943 565 D HN 0.317 nan 8.370 nan 0.000 0.488 566 Y N 0.795 120.871 120.300 -0.374 0.000 2.114 566 Y HA -0.124 4.461 4.550 0.058 0.000 0.284 566 Y C 2.026 177.828 175.900 -0.164 0.000 1.143 566 Y CA 1.468 59.401 58.100 -0.279 0.000 1.135 566 Y CB -0.383 37.806 38.460 -0.451 0.000 0.980 566 Y HN -0.022 nan 8.280 nan 0.000 0.499 567 L N -0.890 120.288 121.223 -0.075 0.000 2.017 567 L HA -0.298 4.077 4.340 0.059 0.000 0.208 567 L C 2.427 179.350 176.870 0.090 0.000 1.073 567 L CA 2.109 56.955 54.840 0.011 0.000 0.745 567 L CB -0.958 41.187 42.059 0.143 0.000 0.894 567 L HN 0.428 nan 8.230 nan 0.000 0.432 568 H N -0.769 118.222 119.070 -0.131 0.000 2.395 568 H HA -0.029 4.562 4.556 0.058 0.000 0.299 568 H C 2.255 177.417 175.328 -0.276 0.000 1.070 568 H CA 0.579 56.493 56.048 -0.224 0.000 1.356 568 H CB 0.160 29.604 29.762 -0.530 0.000 1.401 568 H HN 0.366 nan 8.280 nan 0.000 0.524 569 A N 1.354 124.101 122.820 -0.121 0.000 2.186 569 A HA -0.148 4.207 4.320 0.059 0.000 0.219 569 A C 1.611 179.118 177.584 -0.129 0.000 1.159 569 A CA 1.248 53.203 52.037 -0.136 0.000 0.680 569 A CB -0.118 18.798 19.000 -0.140 0.000 0.787 569 A HN 0.354 nan 8.150 nan 0.000 0.467 570 K N -0.604 119.715 120.400 -0.134 0.000 2.455 570 K HA 0.266 4.621 4.320 0.059 0.000 0.206 570 K C -0.012 176.591 176.600 0.004 0.000 1.027 570 K CA 0.405 56.627 56.287 -0.108 0.000 1.113 570 K CB 0.377 32.747 32.500 -0.217 0.000 0.850 570 K HN 0.240 nan 8.250 nan 0.000 0.503 571 S N 1.191 116.956 115.700 0.109 0.000 3.682 571 S HA -0.158 4.347 4.470 0.059 0.000 0.354 571 S C 0.007 174.710 174.600 0.171 0.000 1.034 571 S CA 0.432 58.776 58.200 0.240 0.000 1.084 571 S CB -1.560 61.734 63.200 0.156 0.000 0.903 571 S HN 0.365 nan 8.310 nan 0.000 0.470 572 I N 1.334 122.030 120.570 0.209 0.000 2.336 572 I HA 0.485 4.691 4.170 0.059 0.000 0.292 572 I C 0.266 176.566 176.117 0.305 0.000 0.991 572 I CA -0.401 61.015 61.300 0.192 0.000 1.227 572 I CB 1.213 39.321 38.000 0.180 0.000 1.366 572 I HN 0.215 nan 8.210 nan 0.000 0.466 573 I N 5.442 126.120 120.570 0.180 0.000 2.378 573 I HA 0.194 4.400 4.170 0.059 0.000 0.291 573 I C 1.154 177.369 176.117 0.163 0.000 0.992 573 I CA -0.539 60.881 61.300 0.199 0.000 1.154 573 I CB 1.595 39.606 38.000 0.018 0.000 1.315 573 I HN 0.680 nan 8.210 nan 0.000 0.448 574 H N 6.569 125.712 119.070 0.121 0.000 2.333 574 H HA -0.032 4.558 4.556 0.057 0.000 0.302 574 H C 0.999 176.270 175.328 -0.094 0.000 1.075 574 H CA 1.888 57.921 56.048 -0.025 0.000 1.348 574 H CB 0.458 30.174 29.762 -0.076 0.000 1.393 574 H HN 0.640 nan 8.280 nan 0.000 0.509 575 R N -0.787 119.798 120.500 0.141 0.000 3.884 575 R HA -0.201 4.174 4.340 0.059 0.000 0.464 575 R C -0.201 176.177 176.300 0.130 0.000 0.963 575 R CA 1.384 57.508 56.100 0.039 0.000 1.408 575 R CB -1.533 28.540 30.300 -0.379 0.000 2.054 575 R HN 0.379 nan 8.270 nan 0.000 0.522 576 D N -0.290 120.282 120.400 0.286 0.000 2.865 576 D HA 0.166 4.841 4.640 0.059 0.000 0.347 576 D C -1.058 175.260 176.300 0.030 0.000 1.498 576 D CA -0.466 53.618 54.000 0.140 0.000 0.787 576 D CB 0.468 41.282 40.800 0.023 0.000 1.190 576 D HN 0.093 nan 8.370 nan 0.000 0.445 577 L N 2.154 123.342 121.223 -0.058 0.000 2.369 577 L HA 0.384 4.759 4.340 0.059 0.000 0.279 577 L C -0.588 176.089 176.870 -0.321 0.000 1.108 577 L CA 0.531 55.160 54.840 -0.352 0.000 0.852 577 L CB -0.234 41.653 42.059 -0.288 0.000 1.169 577 L HN 0.066 nan 8.230 nan 0.000 0.452 578 K N 0.917 120.984 120.400 -0.556 0.000 2.555 578 K HA 0.452 4.807 4.320 0.059 0.000 0.279 578 K C 0.432 176.708 176.600 -0.540 0.000 0.986 578 K CA -0.120 55.517 56.287 -1.083 0.000 0.880 578 K CB 0.956 32.197 32.500 -2.098 0.000 1.474 578 K HN 0.193 nan 8.250 nan 0.000 0.433 579 S N -0.469 115.099 115.700 -0.220 0.000 2.595 579 S HA -0.089 4.416 4.470 0.059 0.000 0.235 579 S C 0.223 174.778 174.600 -0.076 0.000 0.974 579 S CA 0.583 58.795 58.200 0.019 0.000 0.942 579 S CB -0.923 62.482 63.200 0.342 0.000 0.766 579 S HN 0.597 nan 8.310 nan 0.000 0.536 580 N N 1.505 120.045 118.700 -0.267 0.000 2.388 580 N HA 0.092 4.868 4.740 0.059 0.000 0.176 580 N C 0.340 175.587 175.510 -0.438 0.000 1.062 580 N CA 0.187 53.077 53.050 -0.265 0.000 0.895 580 N CB -0.114 38.170 38.487 -0.339 0.000 1.018 580 N HN 0.353 nan 8.380 nan 0.000 0.456 581 N N 1.100 119.524 118.700 -0.460 0.000 2.370 581 N HA 0.169 4.944 4.740 0.059 0.000 0.198 581 N C -0.201 174.863 175.510 -0.743 0.000 1.156 581 N CA 0.225 52.984 53.050 -0.486 0.000 0.839 581 N CB 0.730 39.086 38.487 -0.219 0.000 0.989 581 N HN 0.262 nan 8.380 nan 0.000 0.468 582 I N 1.589 121.680 120.570 -0.799 0.000 2.337 582 I HA 0.239 4.444 4.170 0.059 0.000 0.285 582 I C -0.805 174.923 176.117 -0.648 0.000 1.041 582 I CA -0.532 60.426 61.300 -0.570 0.000 1.199 582 I CB -0.004 37.840 38.000 -0.259 0.000 1.370 582 I HN -0.231 nan 8.210 nan 0.000 0.470 583 F N 6.346 126.299 119.950 0.005 0.000 2.415 583 F HA 0.336 4.898 4.527 0.058 0.000 0.348 583 F C 0.041 175.861 175.800 0.033 0.000 1.119 583 F CA -0.978 57.028 58.000 0.009 0.000 1.069 583 F CB 1.042 40.012 39.000 -0.050 0.000 1.124 583 F HN 0.262 nan 8.300 nan 0.000 0.472 584 L N 5.173 126.512 121.223 0.193 0.000 2.288 584 L HA 0.229 4.604 4.340 0.059 0.000 0.283 584 L C 0.043 177.013 176.870 0.166 0.000 1.072 584 L CA -0.109 54.809 54.840 0.129 0.000 0.862 584 L CB -0.519 41.577 42.059 0.061 0.000 1.245 584 L HN 0.602 nan 8.230 nan 0.000 0.432 585 H N 3.231 122.338 119.070 0.062 0.000 2.629 585 H HA 0.049 4.640 4.556 0.058 0.000 0.357 585 H C 0.120 175.475 175.328 0.045 0.000 1.121 585 H CA -0.316 55.755 56.048 0.040 0.000 1.406 585 H CB 0.997 30.772 29.762 0.022 0.000 1.456 585 H HN 0.628 nan 8.280 nan 0.000 0.579 586 E N 2.792 122.495 120.200 -0.828 0.000 2.068 586 E HA -0.261 4.124 4.350 0.059 0.000 0.192 586 E C 0.016 176.495 176.600 -0.202 0.000 1.358 586 E CA 1.180 57.261 56.400 -0.532 0.000 0.696 586 E CB -1.492 27.787 29.700 -0.702 0.000 1.065 586 E HN 0.756 nan 8.360 nan 0.000 0.327 587 D N -1.605 118.756 120.400 -0.065 0.000 3.047 587 D HA -0.265 4.410 4.640 0.059 0.000 0.220 587 D C 0.890 177.188 176.300 -0.002 0.000 1.189 587 D CA 1.665 55.679 54.000 0.024 0.000 0.899 587 D CB -0.628 40.216 40.800 0.074 0.000 1.104 587 D HN 0.542 nan 8.370 nan 0.000 0.395 588 L N -1.834 119.369 121.223 -0.033 0.000 2.749 588 L HA 0.158 4.533 4.340 0.059 0.000 0.242 588 L C 0.249 177.111 176.870 -0.014 0.000 1.103 588 L CA 0.410 55.235 54.840 -0.025 0.000 0.906 588 L CB 0.586 42.633 42.059 -0.021 0.000 1.228 588 L HN -0.157 nan 8.230 nan 0.000 0.517 589 T N 0.639 115.206 114.554 0.021 0.000 2.928 589 T HA 0.413 4.798 4.350 0.059 0.000 0.296 589 T C -0.192 174.548 174.700 0.067 0.000 1.000 589 T CA -0.364 61.766 62.100 0.050 0.000 0.989 589 T CB 2.929 71.858 68.868 0.101 0.000 1.005 589 T HN -0.287 nan 8.240 nan 0.000 0.442 590 V N 4.450 124.382 119.914 0.030 0.000 2.655 590 V HA 0.276 4.431 4.120 0.059 0.000 0.300 590 V C 0.211 176.343 176.094 0.063 0.000 1.044 590 V CA -0.038 62.281 62.300 0.031 0.000 1.095 590 V CB 0.222 32.044 31.823 -0.002 0.000 0.952 590 V HN 0.685 nan 8.190 nan 0.000 0.485 591 K N 5.535 125.992 120.400 0.094 0.000 2.443 591 K HA 0.582 4.937 4.320 0.059 0.000 0.252 591 K C -1.093 175.604 176.600 0.163 0.000 0.933 591 K CA -0.570 55.795 56.287 0.131 0.000 0.792 591 K CB 2.743 35.340 32.500 0.162 0.000 1.185 591 K HN 0.450 nan 8.250 nan 0.000 0.425 592 I N 1.792 122.453 120.570 0.153 0.000 2.331 592 I HA 0.288 4.494 4.170 0.059 0.000 0.292 592 I C 0.826 177.123 176.117 0.300 0.000 0.998 592 I CA -0.208 61.160 61.300 0.114 0.000 1.267 592 I CB 1.644 39.646 38.000 0.003 0.000 1.386 592 I HN 0.687 nan 8.210 nan 0.000 0.476 593 G N 2.963 111.930 108.800 0.278 0.000 2.887 593 G HA2 0.285 4.280 3.960 0.059 0.000 0.277 593 G HA3 0.285 4.280 3.960 0.059 0.000 0.277 593 G C -0.723 174.268 174.900 0.152 0.000 1.346 593 G CA -0.369 44.986 45.100 0.425 0.000 1.058 593 G HN 0.607 nan 8.290 nan 0.000 0.535 594 D N -1.367 119.131 120.400 0.164 0.000 3.845 594 D HA -0.163 4.512 4.640 0.059 0.000 0.227 594 D C -0.330 175.785 176.300 -0.308 0.000 1.092 594 D CA 0.498 54.493 54.000 -0.009 0.000 1.148 594 D CB -0.540 40.253 40.800 -0.011 0.000 0.803 594 D HN 0.213 nan 8.370 nan 0.000 0.395 595 F N 0.965 120.802 119.950 -0.189 0.000 2.798 595 F HA 0.292 4.856 4.527 0.062 0.000 0.291 595 F C 2.141 177.781 175.800 -0.267 0.000 1.174 595 F CA 0.090 57.905 58.000 -0.308 0.000 1.392 595 F CB 0.427 39.279 39.000 -0.247 0.000 0.966 595 F HN 0.380 nan 8.300 nan 0.000 0.509 596 G N 0.466 109.184 108.800 -0.137 0.000 2.574 596 G HA2 -0.261 3.735 3.960 0.059 0.000 0.220 596 G HA3 -0.261 3.735 3.960 0.059 0.000 0.220 596 G C 1.210 176.052 174.900 -0.096 0.000 1.173 596 G CA 1.021 46.057 45.100 -0.106 0.000 0.772 596 G HN 0.279 nan 8.290 nan 0.000 0.585 597 L N 0.924 122.048 121.223 -0.166 0.000 2.872 597 L HA 0.600 4.975 4.340 0.059 0.000 0.245 597 L C 1.269 178.006 176.870 -0.220 0.000 1.211 597 L CA -0.521 54.216 54.840 -0.172 0.000 1.013 597 L CB 0.222 42.176 42.059 -0.175 0.000 1.326 597 L HN 0.310 nan 8.230 nan 0.000 0.525 598 A N -1.104 121.600 122.820 -0.193 0.000 2.259 598 A HA 0.800 5.156 4.320 0.059 0.000 0.278 598 A C 0.309 177.844 177.584 -0.082 0.000 1.107 598 A CA 0.034 51.992 52.037 -0.132 0.000 0.828 598 A CB 0.836 19.855 19.000 0.031 0.000 1.111 598 A HN 0.175 nan 8.150 nan 0.000 0.498 599 T N -2.049 112.480 114.554 -0.040 0.000 2.749 599 T HA 0.513 4.898 4.350 0.059 0.000 0.310 599 T C -1.192 173.491 174.700 -0.028 0.000 1.496 599 T CA -0.210 61.857 62.100 -0.055 0.000 1.006 599 T CB 0.958 69.773 68.868 -0.089 0.000 1.457 599 T HN 0.814 nan 8.240 nan 0.000 0.497 615 G N 1.631 110.472 108.800 0.069 0.000 2.501 615 G HA2 -0.092 3.903 3.960 0.059 0.000 0.213 615 G HA3 -0.092 3.903 3.960 0.059 0.000 0.213 615 G C -0.441 174.513 174.900 0.091 0.000 1.158 615 G CA -0.199 44.938 45.100 0.062 0.000 1.079 615 G HN 0.666 nan 8.290 nan 0.000 0.586 616 S N 0.657 116.427 115.700 0.116 0.000 2.488 616 S HA 0.459 4.964 4.470 0.059 0.000 0.310 616 S C 1.595 176.414 174.600 0.365 0.000 1.093 616 S CA -0.018 58.305 58.200 0.205 0.000 1.129 616 S CB 0.754 64.004 63.200 0.084 0.000 0.989 616 S HN 0.718 nan 8.310 nan 0.000 0.479 617 I N 3.995 124.728 120.570 0.271 0.000 2.182 617 I HA -0.272 3.933 4.170 0.059 0.000 0.248 617 I C 1.866 178.129 176.117 0.245 0.000 1.073 617 I CA 1.829 63.259 61.300 0.217 0.000 1.335 617 I CB -0.085 38.000 38.000 0.142 0.000 1.031 617 I HN 0.642 nan 8.210 nan 0.000 0.420 618 L N -1.569 119.825 121.223 0.285 0.000 2.552 618 L HA -0.132 4.243 4.340 0.059 0.000 0.227 618 L C 1.166 177.976 176.870 -0.100 0.000 1.146 618 L CA 0.382 55.195 54.840 -0.046 0.000 0.858 618 L CB -0.347 41.398 42.059 -0.523 0.000 0.969 618 L HN 0.472 nan 8.230 nan 0.000 0.451 619 W N -0.422 120.981 121.300 0.172 0.000 2.966 619 W HA 0.284 4.971 4.660 0.044 0.000 0.406 619 W C 0.069 176.760 176.519 0.287 0.000 1.027 619 W CA -0.440 57.040 57.345 0.225 0.000 1.930 619 W CB 0.273 29.832 29.460 0.165 0.000 1.144 619 W HN 0.038 nan 8.180 nan 0.000 0.626 620 M N 0.773 120.582 119.600 0.349 0.000 2.209 620 M HA 0.467 4.982 4.480 0.059 0.000 0.355 620 M C 0.626 176.805 176.300 -0.202 0.000 1.171 620 M CA -0.329 55.054 55.300 0.139 0.000 1.069 620 M CB 1.342 33.987 32.600 0.076 0.000 1.622 620 M HN -0.222 nan 8.290 nan 0.000 0.459 621 A N 4.794 127.343 122.820 -0.450 0.000 2.483 621 A HA 0.267 4.622 4.320 0.059 0.000 0.238 621 A C -1.476 175.782 177.584 -0.544 0.000 1.070 621 A CA -1.130 50.326 52.037 -0.969 0.000 0.770 621 A CB -0.491 18.187 19.000 -0.536 0.000 1.008 621 A HN 0.666 nan 8.150 nan 0.000 0.497 622 P HA -0.297 nan 4.420 nan 0.000 0.217 622 P C 1.317 178.468 177.300 -0.249 0.000 1.158 622 P CA 1.991 64.906 63.100 -0.308 0.000 0.887 622 P CB -0.069 31.477 31.700 -0.257 0.000 0.792 623 E N 0.090 120.147 120.200 -0.237 0.000 2.118 623 E HA -0.122 4.264 4.350 0.059 0.000 0.195 623 E C 1.911 178.377 176.600 -0.224 0.000 0.992 623 E CA 1.398 57.680 56.400 -0.197 0.000 0.804 623 E CB -1.290 28.311 29.700 -0.166 0.000 0.741 623 E HN 0.099 nan 8.360 nan 0.000 0.458 624 V N 2.196 121.942 119.914 -0.280 0.000 2.255 624 V HA -0.228 3.928 4.120 0.059 0.000 0.243 624 V C 2.750 178.703 176.094 -0.236 0.000 1.038 624 V CA 1.512 63.596 62.300 -0.360 0.000 1.008 624 V CB -0.453 31.108 31.823 -0.437 0.000 0.645 624 V HN 0.227 nan 8.190 nan 0.000 0.449 625 I N -0.149 120.314 120.570 -0.179 0.000 2.087 625 I HA -0.350 3.855 4.170 0.059 0.000 0.240 625 I C 2.747 178.799 176.117 -0.108 0.000 1.054 625 I CA 2.077 63.306 61.300 -0.117 0.000 1.311 625 I CB -0.985 36.941 38.000 -0.123 0.000 1.024 625 I HN 0.327 nan 8.210 nan 0.000 0.402 626 R N -0.101 120.318 120.500 -0.134 0.000 2.136 626 R HA -0.216 4.159 4.340 0.059 0.000 0.242 626 R C 0.518 176.767 176.300 -0.085 0.000 1.131 626 R CA 1.301 57.334 56.100 -0.112 0.000 0.937 626 R CB -0.166 30.057 30.300 -0.128 0.000 0.863 626 R HN 0.341 nan 8.270 nan 0.000 0.435 627 M N 0.909 120.447 119.600 -0.103 0.000 2.874 627 M HA -0.174 4.341 4.480 0.059 0.000 0.188 627 M C -0.304 175.955 176.300 -0.068 0.000 1.052 627 M CA 0.540 55.791 55.300 -0.082 0.000 0.698 627 M CB -1.581 30.990 32.600 -0.047 0.000 1.407 627 M HN 0.476 nan 8.290 nan 0.000 0.786 628 Q N 2.476 122.226 119.800 -0.083 0.000 2.432 628 Q HA 0.212 4.588 4.340 0.059 0.000 0.264 628 Q C 0.807 176.775 176.000 -0.054 0.000 1.035 628 Q CA 0.859 56.623 55.803 -0.066 0.000 0.908 628 Q CB 0.820 29.513 28.738 -0.076 0.000 1.280 628 Q HN 0.647 nan 8.270 nan 0.000 0.455 629 D N 2.184 122.562 120.400 -0.038 0.000 3.599 629 D HA -0.313 4.362 4.640 0.059 0.000 0.221 629 D C -0.159 176.133 176.300 -0.014 0.000 1.854 629 D CA 1.523 55.509 54.000 -0.024 0.000 0.941 629 D CB -0.079 40.707 40.800 -0.022 0.000 0.730 629 D HN 0.809 nan 8.370 nan 0.000 0.816 630 K N -0.317 120.082 120.400 -0.002 0.000 2.486 630 K HA -0.023 4.332 4.320 0.059 0.000 0.194 630 K C 0.628 177.251 176.600 0.038 0.000 1.033 630 K CA 0.456 56.752 56.287 0.016 0.000 1.004 630 K CB -0.205 32.303 32.500 0.014 0.000 0.798 630 K HN 0.304 nan 8.250 nan 0.000 0.495 631 N N -0.167 118.544 118.700 0.018 0.000 2.793 631 N HA 0.086 4.862 4.740 0.059 0.000 0.251 631 N C -2.604 172.892 175.510 -0.023 0.000 1.308 631 N CA -1.297 51.778 53.050 0.042 0.000 0.781 631 N CB 1.365 39.877 38.487 0.043 0.000 1.439 631 N HN -0.231 nan 8.380 nan 0.000 0.562 632 P HA 0.128 nan 4.420 nan 0.000 0.252 632 P C -0.214 176.951 177.300 -0.225 0.000 1.218 632 P CA 0.260 63.238 63.100 -0.202 0.000 0.807 632 P CB 0.176 31.684 31.700 -0.320 0.000 1.072 633 Y N 1.640 121.911 120.300 -0.049 0.000 2.425 633 Y HA 0.279 4.863 4.550 0.056 0.000 0.331 633 Y C 1.362 177.197 175.900 -0.108 0.000 1.157 633 Y CA 0.799 58.869 58.100 -0.051 0.000 1.372 633 Y CB 0.527 38.962 38.460 -0.042 0.000 1.253 633 Y HN 0.030 nan 8.280 nan 0.000 0.536 634 S N 1.039 116.762 115.700 0.037 0.000 2.595 634 S HA 0.316 4.821 4.470 0.059 0.000 0.270 634 S C 0.040 174.577 174.600 -0.105 0.000 1.145 634 S CA -1.149 56.959 58.200 -0.152 0.000 0.825 634 S CB 0.084 63.230 63.200 -0.089 0.000 1.107 634 S HN 0.535 nan 8.310 nan 0.000 0.461 635 F N 1.024 120.930 119.950 -0.074 0.000 2.063 635 F HA -0.254 4.308 4.527 0.058 0.000 0.298 635 F C 2.877 178.750 175.800 0.120 0.000 1.105 635 F CA 1.890 59.824 58.000 -0.109 0.000 1.215 635 F CB -0.589 38.317 39.000 -0.155 0.000 0.972 635 F HN 0.566 nan 8.300 nan 0.000 0.483 636 Q N 0.380 120.329 119.800 0.248 0.000 2.197 636 Q HA -0.194 4.181 4.340 0.059 0.000 0.207 636 Q C 2.422 178.549 176.000 0.212 0.000 0.984 636 Q CA 1.967 57.887 55.803 0.195 0.000 0.869 636 Q CB -0.527 28.284 28.738 0.122 0.000 0.906 636 Q HN 0.498 nan 8.270 nan 0.000 0.426 637 S N -0.051 115.758 115.700 0.182 0.000 2.368 637 S HA -0.171 4.334 4.470 0.059 0.000 0.224 637 S C 1.415 176.213 174.600 0.329 0.000 1.029 637 S CA 1.307 59.624 58.200 0.196 0.000 0.988 637 S CB -0.241 63.027 63.200 0.113 0.000 0.838 637 S HN 0.231 nan 8.310 nan 0.000 0.462 638 D N 1.507 122.132 120.400 0.374 0.000 2.117 638 D HA -0.038 4.637 4.640 0.059 0.000 0.197 638 D C 2.141 178.722 176.300 0.469 0.000 0.987 638 D CA 1.223 55.500 54.000 0.463 0.000 0.829 638 D CB -0.656 40.517 40.800 0.622 0.000 0.961 638 D HN 0.334 nan 8.370 nan 0.000 0.460 639 V N 0.553 120.701 119.914 0.391 0.000 2.282 639 V HA -0.310 3.846 4.120 0.059 0.000 0.249 639 V C 2.160 178.400 176.094 0.243 0.000 1.057 639 V CA 1.691 64.100 62.300 0.183 0.000 1.032 639 V CB -0.812 31.029 31.823 0.031 0.000 0.645 639 V HN 0.225 nan 8.190 nan 0.000 0.447 640 Y N 1.330 121.731 120.300 0.167 0.000 2.102 640 Y HA -0.355 4.228 4.550 0.055 0.000 0.280 640 Y C 2.397 178.414 175.900 0.196 0.000 1.178 640 Y CA 2.105 60.290 58.100 0.142 0.000 1.146 640 Y CB -0.591 37.936 38.460 0.110 0.000 0.968 640 Y HN 0.165 nan 8.280 nan 0.000 0.504 641 A N -0.056 123.003 122.820 0.399 0.000 1.858 641 A HA -0.241 4.114 4.320 0.059 0.000 0.216 641 A C 2.159 179.943 177.584 0.334 0.000 1.190 641 A CA 1.578 53.866 52.037 0.419 0.000 0.617 641 A CB -1.648 17.617 19.000 0.442 0.000 0.827 641 A HN 0.626 nan 8.150 nan 0.000 0.443 642 F N 1.481 121.545 119.950 0.190 0.000 2.111 642 F HA -0.226 4.337 4.527 0.060 0.000 0.300 642 F C 2.289 178.125 175.800 0.060 0.000 1.088 642 F CA 1.497 59.593 58.000 0.160 0.000 1.243 642 F CB -0.844 38.305 39.000 0.248 0.000 0.996 642 F HN 0.206 nan 8.300 nan 0.000 0.483 643 G N 0.627 109.391 108.800 -0.059 0.000 2.476 643 G HA2 -0.287 3.708 3.960 0.059 0.000 0.218 643 G HA3 -0.287 3.708 3.960 0.059 0.000 0.218 643 G C 1.641 176.404 174.900 -0.228 0.000 1.164 643 G CA 1.146 46.106 45.100 -0.233 0.000 0.768 643 G HN 0.369 nan 8.290 nan 0.000 0.560 644 I N 0.762 121.211 120.570 -0.201 0.000 2.439 644 I HA -0.042 4.163 4.170 0.059 0.000 0.251 644 I C 2.934 179.050 176.117 -0.002 0.000 1.139 644 I CA 0.322 61.512 61.300 -0.182 0.000 1.438 644 I CB -0.766 37.042 38.000 -0.321 0.000 1.085 644 I HN 0.041 nan 8.210 nan 0.000 0.427 645 V N 0.969 120.929 119.914 0.076 0.000 2.237 645 V HA -0.260 3.895 4.120 0.059 0.000 0.245 645 V C 2.628 178.643 176.094 -0.132 0.000 1.046 645 V CA 1.364 63.697 62.300 0.056 0.000 1.007 645 V CB -0.682 31.174 31.823 0.056 0.000 0.638 645 V HN 0.274 nan 8.190 nan 0.000 0.445 646 L N -1.082 119.927 121.223 -0.357 0.000 2.034 646 L HA -0.328 4.047 4.340 0.059 0.000 0.217 646 L C 2.477 179.255 176.870 -0.154 0.000 1.077 646 L CA 2.628 57.281 54.840 -0.312 0.000 0.769 646 L CB -0.957 40.885 42.059 -0.361 0.000 0.890 646 L HN 0.414 nan 8.230 nan 0.000 0.435 647 Y N 1.067 121.241 120.300 -0.211 0.000 2.014 647 Y HA -0.340 4.243 4.550 0.055 0.000 0.270 647 Y C 2.662 178.489 175.900 -0.122 0.000 1.145 647 Y CA 2.122 60.115 58.100 -0.178 0.000 1.106 647 Y CB -0.386 37.933 38.460 -0.235 0.000 0.968 647 Y HN 0.167 nan 8.280 nan 0.000 0.484 648 E N 0.078 120.338 120.200 0.099 0.000 2.095 648 E HA -0.333 4.053 4.350 0.059 0.000 0.212 648 E C 2.221 178.797 176.600 -0.040 0.000 1.044 648 E CA 2.167 58.626 56.400 0.097 0.000 0.857 648 E CB -0.676 29.158 29.700 0.223 0.000 0.764 648 E HN 0.523 nan 8.360 nan 0.000 0.462 649 L N 0.063 121.242 121.223 -0.072 0.000 1.970 649 L HA -0.227 4.148 4.340 0.059 0.000 0.212 649 L C 2.557 179.352 176.870 -0.125 0.000 1.071 649 L CA 0.988 55.770 54.840 -0.095 0.000 0.751 649 L CB -0.413 41.572 42.059 -0.123 0.000 0.889 649 L HN 0.240 nan 8.230 nan 0.000 0.432 650 M N -0.651 118.840 119.600 -0.183 0.000 2.549 650 M HA -0.080 4.435 4.480 0.059 0.000 0.260 650 M C 2.040 178.191 176.300 -0.248 0.000 1.076 650 M CA 1.673 56.854 55.300 -0.198 0.000 1.090 650 M CB -1.539 30.937 32.600 -0.207 0.000 1.418 650 M HN 0.517 nan 8.290 nan 0.000 0.486 651 T N -4.849 109.514 114.554 -0.319 0.000 2.964 651 T HA 0.419 4.804 4.350 0.059 0.000 0.249 651 T C 1.546 176.143 174.700 -0.172 0.000 1.000 651 T CA 0.939 62.837 62.100 -0.337 0.000 0.992 651 T CB 0.383 68.840 68.868 -0.686 0.000 1.087 651 T HN 0.427 nan 8.240 nan 0.000 0.489 652 G N 1.177 109.905 108.800 -0.120 0.000 2.176 652 G HA2 -0.200 3.795 3.960 0.059 0.000 0.253 652 G HA3 -0.200 3.795 3.960 0.059 0.000 0.253 652 G C -0.172 174.750 174.900 0.037 0.000 0.979 652 G CA 0.400 45.472 45.100 -0.046 0.000 0.641 652 G HN 0.800 nan 8.290 nan 0.000 0.530 653 Q N -0.981 118.855 119.800 0.060 0.000 2.544 653 Q HA 0.746 5.121 4.340 0.059 0.000 0.291 653 Q C 0.130 176.225 176.000 0.159 0.000 1.068 653 Q CA -1.127 54.766 55.803 0.151 0.000 0.785 653 Q CB 1.599 30.378 28.738 0.068 0.000 1.481 653 Q HN 0.219 nan 8.270 nan 0.000 0.430 654 L N 2.918 124.108 121.223 -0.055 0.000 2.461 654 L HA 0.274 4.649 4.340 0.059 0.000 0.272 654 L C -1.932 174.844 176.870 -0.156 0.000 1.197 654 L CA -1.584 53.153 54.840 -0.171 0.000 0.836 654 L CB -0.024 41.859 42.059 -0.294 0.000 1.105 654 L HN 0.352 nan 8.230 nan 0.000 0.477 655 P HA -0.009 nan 4.420 nan 0.000 0.271 655 P C -1.001 175.820 177.300 -0.797 0.000 1.218 655 P CA 0.046 62.468 63.100 -1.129 0.000 0.780 655 P CB 0.362 30.909 31.700 -1.922 0.000 0.901 656 Y N -0.801 119.397 120.300 -0.170 0.000 4.366 656 Y HA -0.226 4.352 4.550 0.047 0.000 0.236 656 Y C 1.662 177.531 175.900 -0.052 0.000 1.142 656 Y CA 0.696 58.737 58.100 -0.098 0.000 2.024 656 Y CB -3.426 34.967 38.460 -0.112 0.000 1.621 656 Y HN 0.468 nan 8.280 nan 0.000 0.694 657 S N 0.149 115.881 115.700 0.055 0.000 2.507 657 S HA -0.128 4.377 4.470 0.059 0.000 0.235 657 S C 1.564 176.190 174.600 0.044 0.000 0.988 657 S CA 0.947 59.169 58.200 0.036 0.000 0.944 657 S CB -0.237 62.973 63.200 0.018 0.000 0.762 657 S HN 0.659 nan 8.310 nan 0.000 0.526 658 N N 1.066 119.800 118.700 0.056 0.000 2.422 658 N HA 0.153 4.928 4.740 0.059 0.000 0.181 658 N C 0.057 175.592 175.510 0.043 0.000 1.080 658 N CA -0.054 53.022 53.050 0.044 0.000 0.893 658 N CB -0.458 38.055 38.487 0.043 0.000 0.973 658 N HN 0.474 nan 8.380 nan 0.000 0.456 659 I N 1.730 122.334 120.570 0.055 0.000 2.336 659 I HA 0.161 4.367 4.170 0.059 0.000 0.292 659 I C -0.427 175.714 176.117 0.040 0.000 0.991 659 I CA -0.693 60.633 61.300 0.042 0.000 1.227 659 I CB 1.018 39.039 38.000 0.035 0.000 1.366 659 I HN 0.182 nan 8.210 nan 0.000 0.466 660 N N 6.105 124.823 118.700 0.030 0.000 2.706 660 N HA 0.313 5.088 4.740 0.059 0.000 0.240 660 N C -0.804 174.721 175.510 0.025 0.000 1.039 660 N CA -0.661 52.407 53.050 0.030 0.000 0.888 660 N CB 0.823 39.328 38.487 0.029 0.000 1.128 660 N HN 0.495 nan 8.380 nan 0.000 0.512 661 N N 2.619 121.334 118.700 0.025 0.000 2.820 661 N HA 0.046 4.821 4.740 0.059 0.000 0.209 661 N C 0.559 176.083 175.510 0.023 0.000 1.406 661 N CA -0.188 52.875 53.050 0.021 0.000 0.916 661 N CB 0.628 39.126 38.487 0.018 0.000 1.532 661 N HN 0.585 nan 8.380 nan 0.000 0.559 662 R N 0.773 121.291 120.500 0.029 0.000 2.305 662 R HA -0.346 4.029 4.340 0.059 0.000 0.226 662 R C 1.058 177.375 176.300 0.028 0.000 1.105 662 R CA 3.003 59.123 56.100 0.034 0.000 0.832 662 R CB -0.532 29.793 30.300 0.040 0.000 0.982 662 R HN 0.503 nan 8.270 nan 0.000 0.391 663 D N -1.206 119.211 120.400 0.030 0.000 3.000 663 D HA -0.288 4.387 4.640 0.059 0.000 0.196 663 D C 2.001 178.339 176.300 0.062 0.000 1.110 663 D CA 2.516 56.537 54.000 0.035 0.000 0.873 663 D CB -0.091 40.718 40.800 0.015 0.000 0.948 663 D HN 0.346 nan 8.370 nan 0.000 0.496 664 Q N -0.636 119.194 119.800 0.050 0.000 2.172 664 Q HA -0.002 4.373 4.340 0.059 0.000 0.200 664 Q C 2.623 178.648 176.000 0.043 0.000 0.964 664 Q CA 0.616 56.471 55.803 0.087 0.000 0.855 664 Q CB -0.104 28.666 28.738 0.055 0.000 0.918 664 Q HN 0.547 nan 8.270 nan 0.000 0.444 665 I N 0.320 120.866 120.570 -0.039 0.000 2.252 665 I HA -0.251 3.954 4.170 0.059 0.000 0.245 665 I C 2.210 178.250 176.117 -0.130 0.000 1.102 665 I CA 0.744 61.942 61.300 -0.170 0.000 1.385 665 I CB -0.270 37.635 38.000 -0.159 0.000 1.064 665 I HN 0.107 nan 8.210 nan 0.000 0.414 666 I N 0.308 120.860 120.570 -0.030 0.000 2.091 666 I HA -0.365 3.841 4.170 0.059 0.000 0.239 666 I C 2.572 178.687 176.117 -0.003 0.000 1.061 666 I CA 1.847 63.143 61.300 -0.006 0.000 1.317 666 I CB -0.509 37.516 38.000 0.042 0.000 1.031 666 I HN 0.188 nan 8.210 nan 0.000 0.401 667 F N 1.228 121.129 119.950 -0.081 0.000 2.134 667 F HA -0.188 4.371 4.527 0.054 0.000 0.299 667 F C 2.417 178.147 175.800 -0.117 0.000 1.097 667 F CA 1.662 59.614 58.000 -0.081 0.000 1.264 667 F CB -0.252 38.728 39.000 -0.034 0.000 1.001 667 F HN -0.070 nan 8.300 nan 0.000 0.479 668 M N -1.093 118.378 119.600 -0.215 0.000 2.334 668 M HA -0.093 4.422 4.480 0.059 0.000 0.266 668 M C 1.967 178.069 176.300 -0.330 0.000 1.082 668 M CA 0.757 55.887 55.300 -0.283 0.000 1.141 668 M CB -0.182 32.384 32.600 -0.057 0.000 1.380 668 M HN 0.004 nan 8.290 nan 0.000 0.440 669 V N 0.115 119.851 119.914 -0.297 0.000 2.379 669 V HA -0.131 4.024 4.120 0.059 0.000 0.245 669 V C 2.580 178.493 176.094 -0.302 0.000 1.044 669 V CA 2.089 64.230 62.300 -0.265 0.000 1.036 669 V CB -1.517 30.179 31.823 -0.212 0.000 0.664 669 V HN 0.596 nan 8.190 nan 0.000 0.453 670 G N -0.097 108.513 108.800 -0.317 0.000 2.503 670 G HA2 -0.286 3.709 3.960 0.059 0.000 0.221 670 G HA3 -0.286 3.709 3.960 0.059 0.000 0.221 670 G C 1.637 176.260 174.900 -0.462 0.000 1.131 670 G CA 0.788 45.689 45.100 -0.332 0.000 0.756 670 G HN 0.456 nan 8.290 nan 0.000 0.572 671 R N -0.230 119.823 120.500 -0.745 0.000 2.427 671 R HA 0.261 4.636 4.340 0.059 0.000 0.262 671 R C 1.545 177.358 176.300 -0.812 0.000 0.943 671 R CA 0.409 55.935 56.100 -0.957 0.000 1.081 671 R CB 0.321 29.622 30.300 -1.664 0.000 1.166 671 R HN 0.373 nan 8.270 nan 0.000 0.534 672 G N 0.726 109.233 108.800 -0.487 0.000 2.179 672 G HA2 -0.325 3.670 3.960 0.059 0.000 0.257 672 G HA3 -0.325 3.670 3.960 0.059 0.000 0.257 672 G C 0.452 175.289 174.900 -0.105 0.000 1.010 672 G CA 0.377 45.331 45.100 -0.243 0.000 0.736 672 G HN 0.511 nan 8.290 nan 0.000 0.513 673 Y N -1.548 118.643 120.300 -0.183 0.000 2.365 673 Y HA 0.334 4.917 4.550 0.056 0.000 0.293 673 Y C 1.607 177.438 175.900 -0.115 0.000 1.119 673 Y CA 0.345 58.358 58.100 -0.145 0.000 1.203 673 Y CB 0.332 38.684 38.460 -0.179 0.000 1.026 673 Y HN 0.365 nan 8.280 nan 0.000 0.549 674 L N 0.155 121.381 121.223 0.005 0.000 2.346 674 L HA 0.520 4.895 4.340 0.059 0.000 0.276 674 L C -0.364 176.482 176.870 -0.040 0.000 1.006 674 L CA -0.508 54.298 54.840 -0.057 0.000 0.817 674 L CB 1.879 43.815 42.059 -0.205 0.000 1.272 674 L HN -0.091 nan 8.230 nan 0.000 0.421 675 S N 4.048 119.785 115.700 0.062 0.000 2.556 675 S HA 0.834 5.339 4.470 0.059 0.000 0.271 675 S C -2.996 171.739 174.600 0.224 0.000 1.135 675 S CA -1.124 57.166 58.200 0.151 0.000 0.858 675 S CB 1.602 64.856 63.200 0.090 0.000 1.114 675 S HN 0.516 nan 8.310 nan 0.000 0.468 676 P HA 0.222 nan 4.420 nan 0.000 0.266 676 P C -1.137 176.152 177.300 -0.017 0.000 1.195 676 P CA 0.136 63.130 63.100 -0.177 0.000 0.768 676 P CB 0.203 31.590 31.700 -0.523 0.000 0.838 677 D N 2.547 122.968 120.400 0.036 0.000 2.365 677 D HA 0.075 4.750 4.640 0.059 0.000 0.237 677 D C 0.634 177.036 176.300 0.171 0.000 1.190 677 D CA 0.012 54.075 54.000 0.106 0.000 0.867 677 D CB 0.153 41.013 40.800 0.099 0.000 1.050 677 D HN 0.251 nan 8.370 nan 0.000 0.491 678 L N 2.549 123.837 121.223 0.110 0.000 2.591 678 L HA -0.001 4.374 4.340 0.059 0.000 0.228 678 L C 1.359 178.241 176.870 0.020 0.000 1.133 678 L CA 0.253 55.145 54.840 0.087 0.000 0.880 678 L CB -0.007 42.084 42.059 0.053 0.000 1.033 678 L HN 0.363 nan 8.230 nan 0.000 0.450 679 S N -1.920 113.793 115.700 0.022 0.000 2.602 679 S HA 0.157 4.662 4.470 0.059 0.000 0.246 679 S C 0.805 175.396 174.600 -0.014 0.000 1.009 679 S CA -0.481 57.719 58.200 -0.001 0.000 1.052 679 S CB -0.032 63.173 63.200 0.009 0.000 0.778 679 S HN 0.249 nan 8.310 nan 0.000 0.455 680 K N 1.405 121.784 120.400 -0.036 0.000 2.592 680 K HA 0.211 4.566 4.320 0.059 0.000 0.203 680 K C 0.106 176.620 176.600 -0.143 0.000 1.070 680 K CA -0.018 56.231 56.287 -0.063 0.000 1.062 680 K CB 1.395 33.879 32.500 -0.028 0.000 0.814 680 K HN 0.507 nan 8.250 nan 0.000 0.502 681 V N -0.688 119.146 119.914 -0.134 0.000 2.743 681 V HA 0.427 4.582 4.120 0.059 0.000 0.301 681 V C 0.401 176.433 176.094 -0.104 0.000 1.057 681 V CA -1.129 61.075 62.300 -0.159 0.000 1.006 681 V CB 0.967 32.707 31.823 -0.140 0.000 1.024 681 V HN 0.124 nan 8.190 nan 0.000 0.473 682 R N 2.730 123.171 120.500 -0.099 0.000 2.811 682 R HA 0.092 4.467 4.340 0.059 0.000 0.265 682 R C 1.660 177.929 176.300 -0.052 0.000 1.026 682 R CA 0.568 56.628 56.100 -0.066 0.000 1.142 682 R CB -0.108 30.158 30.300 -0.057 0.000 1.027 682 R HN 1.037 nan 8.270 nan 0.000 0.465 683 S N 0.821 116.497 115.700 -0.039 0.000 2.406 683 S HA -0.152 4.354 4.470 0.059 0.000 0.228 683 S C 1.192 175.775 174.600 -0.028 0.000 1.020 683 S CA 1.009 59.190 58.200 -0.031 0.000 0.965 683 S CB -0.257 62.928 63.200 -0.024 0.000 0.798 683 S HN 0.720 nan 8.310 nan 0.000 0.488 684 N N 1.289 119.972 118.700 -0.028 0.000 2.461 684 N HA 0.034 4.809 4.740 0.059 0.000 0.188 684 N C 0.466 175.959 175.510 -0.028 0.000 1.134 684 N CA 0.059 53.095 53.050 -0.024 0.000 0.878 684 N CB -1.353 37.122 38.487 -0.019 0.000 0.972 684 N HN 0.523 nan 8.380 nan 0.000 0.456 685 C N 2.544 121.821 119.300 -0.038 0.000 2.651 685 C HA 0.252 4.747 4.460 0.059 0.000 0.410 685 C C -2.001 172.968 174.990 -0.035 0.000 1.372 685 C CA -1.743 57.249 59.018 -0.044 0.000 1.707 685 C CB -0.875 26.827 27.740 -0.063 0.000 2.501 685 C HN 0.318 nan 8.230 nan 0.000 0.598 686 P HA 0.010 nan 4.420 nan 0.000 0.263 686 P C 0.661 177.948 177.300 -0.021 0.000 1.175 686 P CA 0.522 63.609 63.100 -0.021 0.000 0.761 686 P CB 0.438 32.128 31.700 -0.016 0.000 0.794 687 K N 2.894 123.285 120.400 -0.016 0.000 2.049 687 K HA -0.316 4.039 4.320 0.059 0.000 0.219 687 K C 1.948 178.541 176.600 -0.012 0.000 1.056 687 K CA 2.339 58.618 56.287 -0.013 0.000 0.946 687 K CB -0.814 31.680 32.500 -0.009 0.000 0.723 687 K HN 0.517 nan 8.250 nan 0.000 0.453 688 A N 1.182 123.996 122.820 -0.009 0.000 1.892 688 A HA -0.264 4.091 4.320 0.059 0.000 0.218 688 A C 2.172 179.752 177.584 -0.007 0.000 1.188 688 A CA 2.143 54.177 52.037 -0.005 0.000 0.631 688 A CB -0.540 18.459 19.000 -0.001 0.000 0.822 688 A HN 0.361 nan 8.150 nan 0.000 0.447 689 M N -0.215 119.376 119.600 -0.014 0.000 2.080 689 M HA -0.135 4.380 4.480 0.059 0.000 0.260 689 M C 1.901 178.183 176.300 -0.031 0.000 1.068 689 M CA 2.114 57.400 55.300 -0.022 0.000 1.109 689 M CB -0.503 32.076 32.600 -0.035 0.000 1.342 689 M HN 0.381 nan 8.290 nan 0.000 0.405 690 K N -0.744 119.638 120.400 -0.031 0.000 2.034 690 K HA -0.255 4.100 4.320 0.059 0.000 0.214 690 K C 2.282 178.871 176.600 -0.017 0.000 1.051 690 K CA 2.154 58.424 56.287 -0.028 0.000 0.931 690 K CB -0.341 32.144 32.500 -0.024 0.000 0.715 690 K HN 0.334 nan 8.250 nan 0.000 0.446 691 R N 0.564 121.058 120.500 -0.011 0.000 2.127 691 R HA -0.166 4.209 4.340 0.059 0.000 0.238 691 R C 2.204 178.501 176.300 -0.005 0.000 1.134 691 R CA 1.019 57.116 56.100 -0.005 0.000 0.975 691 R CB -0.199 30.099 30.300 -0.003 0.000 0.865 691 R HN 0.094 nan 8.270 nan 0.000 0.447 692 L N 0.565 121.784 121.223 -0.007 0.000 1.961 692 L HA -0.148 4.228 4.340 0.059 0.000 0.210 692 L C 2.043 178.904 176.870 -0.015 0.000 1.072 692 L CA 1.886 56.724 54.840 -0.002 0.000 0.749 692 L CB -0.581 41.484 42.059 0.010 0.000 0.889 692 L HN 0.245 nan 8.230 nan 0.000 0.432 693 M N -0.888 118.691 119.600 -0.036 0.000 2.103 693 M HA -0.320 4.195 4.480 0.059 0.000 0.255 693 M C 2.255 178.533 176.300 -0.037 0.000 1.074 693 M CA 2.197 57.464 55.300 -0.054 0.000 1.090 693 M CB -0.921 31.649 32.600 -0.051 0.000 1.325 693 M HN 0.468 nan 8.290 nan 0.000 0.403 694 A N 0.141 122.950 122.820 -0.017 0.000 1.873 694 A HA -0.190 4.165 4.320 0.059 0.000 0.218 694 A C 2.073 179.657 177.584 -0.000 0.000 1.193 694 A CA 1.812 53.847 52.037 -0.004 0.000 0.629 694 A CB -0.664 18.337 19.000 0.001 0.000 0.826 694 A HN 0.464 nan 8.150 nan 0.000 0.447 695 E N -0.620 119.579 120.200 -0.001 0.000 2.072 695 E HA -0.161 4.225 4.350 0.059 0.000 0.191 695 E C 2.237 178.840 176.600 0.004 0.000 0.985 695 E CA 1.221 57.623 56.400 0.004 0.000 0.801 695 E CB -0.677 29.024 29.700 0.001 0.000 0.750 695 E HN 0.633 nan 8.360 nan 0.000 0.452 696 C N 0.329 119.622 119.300 -0.011 0.000 2.413 696 C HA -0.103 4.393 4.460 0.059 0.000 0.276 696 C C 2.491 177.463 174.990 -0.029 0.000 1.248 696 C CA 0.487 59.495 59.018 -0.018 0.000 1.742 696 C CB -0.872 26.853 27.740 -0.025 0.000 2.017 696 C HN 0.285 nan 8.230 nan 0.000 0.481 697 L N 0.204 121.386 121.223 -0.068 0.000 2.629 697 L HA 0.124 4.499 4.340 0.059 0.000 0.230 697 L C 0.673 177.613 176.870 0.116 0.000 1.151 697 L CA 0.161 54.945 54.840 -0.093 0.000 0.924 697 L CB -0.406 41.553 42.059 -0.167 0.000 1.137 697 L HN 0.119 nan 8.230 nan 0.000 0.457 698 K N 0.530 120.989 120.400 0.097 0.000 2.489 698 K HA -0.052 4.304 4.320 0.059 0.000 0.278 698 K C 1.131 177.810 176.600 0.130 0.000 1.000 698 K CA 0.431 56.773 56.287 0.091 0.000 1.012 698 K CB 0.609 33.143 32.500 0.057 0.000 0.903 698 K HN -0.000 nan 8.250 nan 0.000 0.485 699 K N 2.213 122.666 120.400 0.088 0.000 2.057 699 K HA -0.105 4.251 4.320 0.059 0.000 0.207 699 K C -0.141 176.462 176.600 0.005 0.000 1.049 699 K CA 1.380 57.695 56.287 0.046 0.000 0.931 699 K CB 0.026 32.530 32.500 0.007 0.000 0.714 699 K HN 0.433 nan 8.250 nan 0.000 0.440 700 K N 1.786 122.192 120.400 0.009 0.000 2.379 700 K HA 0.041 4.396 4.320 0.059 0.000 0.284 700 K C 0.776 177.382 176.600 0.009 0.000 1.044 700 K CA -0.166 56.118 56.287 -0.005 0.000 0.974 700 K CB 1.072 33.571 32.500 -0.003 0.000 0.962 700 K HN 0.103 nan 8.250 nan 0.000 0.474 701 R N 2.619 123.114 120.500 -0.007 0.000 2.113 701 R HA -0.251 4.124 4.340 0.059 0.000 0.244 701 R C 0.495 176.813 176.300 0.031 0.000 1.142 701 R CA 2.221 58.327 56.100 0.009 0.000 0.953 701 R CB -0.026 30.266 30.300 -0.014 0.000 0.860 701 R HN 0.610 nan 8.270 nan 0.000 0.438 702 D N 0.375 120.787 120.400 0.020 0.000 2.264 702 D HA -0.093 4.583 4.640 0.059 0.000 0.208 702 D C 0.820 177.136 176.300 0.028 0.000 0.966 702 D CA 1.078 55.093 54.000 0.024 0.000 0.864 702 D CB -0.014 40.795 40.800 0.014 0.000 0.933 702 D HN 0.498 nan 8.370 nan 0.000 0.499 703 E N -0.113 120.104 120.200 0.027 0.000 2.403 703 E HA 0.115 4.500 4.350 0.059 0.000 0.188 703 E C 0.126 176.744 176.600 0.030 0.000 1.056 703 E CA -0.107 56.308 56.400 0.025 0.000 0.892 703 E CB 0.432 30.145 29.700 0.021 0.000 1.049 703 E HN 0.087 nan 8.360 nan 0.000 0.465 704 R N 2.482 123.006 120.500 0.040 0.000 2.357 704 R HA 0.209 4.584 4.340 0.059 0.000 0.296 704 R C -2.212 174.101 176.300 0.022 0.000 1.052 704 R CA -1.808 54.316 56.100 0.041 0.000 0.988 704 R CB 0.399 30.742 30.300 0.072 0.000 1.025 704 R HN 0.025 nan 8.270 nan 0.000 0.469 705 P HA 0.071 nan 4.420 nan 0.000 0.271 705 P C -0.420 176.839 177.300 -0.068 0.000 1.218 705 P CA 0.020 63.101 63.100 -0.032 0.000 0.780 705 P CB 0.896 32.567 31.700 -0.048 0.000 0.901 706 L N 1.724 122.915 121.223 -0.053 0.000 2.387 706 L HA 0.268 4.643 4.340 0.059 0.000 0.266 706 L C 1.922 178.718 176.870 -0.123 0.000 1.059 706 L CA -0.835 53.966 54.840 -0.065 0.000 0.801 706 L CB 0.235 42.301 42.059 0.011 0.000 1.223 706 L HN 0.250 nan 8.230 nan 0.000 0.456 707 F N 1.226 121.140 119.950 -0.060 0.000 2.120 707 F HA -0.114 4.447 4.527 0.057 0.000 0.300 707 F C -0.535 175.195 175.800 -0.116 0.000 1.095 707 F CA 1.853 59.764 58.000 -0.148 0.000 1.249 707 F CB -1.520 37.318 39.000 -0.270 0.000 0.995 707 F HN 0.463 nan 8.300 nan 0.000 0.480 708 P HA -0.207 nan 4.420 nan 0.000 0.215 708 P C 1.668 178.982 177.300 0.024 0.000 1.157 708 P CA 1.536 64.659 63.100 0.037 0.000 0.863 708 P CB -0.172 31.535 31.700 0.012 0.000 0.787 709 Q N -0.448 119.355 119.800 0.006 0.000 2.096 709 Q HA -0.175 4.200 4.340 0.059 0.000 0.204 709 Q C 2.109 178.107 176.000 -0.003 0.000 0.982 709 Q CA 1.484 57.286 55.803 -0.002 0.000 0.850 709 Q CB -0.614 28.118 28.738 -0.010 0.000 0.901 709 Q HN 0.239 nan 8.270 nan 0.000 0.422 710 I N 0.305 120.857 120.570 -0.030 0.000 2.179 710 I HA -0.315 3.890 4.170 0.059 0.000 0.242 710 I C 2.329 178.482 176.117 0.060 0.000 1.088 710 I CA 0.663 61.952 61.300 -0.019 0.000 1.357 710 I CB -0.312 37.574 38.000 -0.190 0.000 1.051 710 I HN 0.231 nan 8.210 nan 0.000 0.409 711 L N 0.986 122.256 121.223 0.077 0.000 1.994 711 L HA -0.180 4.195 4.340 0.059 0.000 0.208 711 L C 2.607 179.507 176.870 0.050 0.000 1.071 711 L CA 2.115 56.998 54.840 0.072 0.000 0.745 711 L CB -1.070 41.021 42.059 0.053 0.000 0.892 711 L HN 0.249 nan 8.230 nan 0.000 0.431 712 A N -1.079 121.763 122.820 0.036 0.000 1.870 712 A HA -0.363 3.992 4.320 0.059 0.000 0.219 712 A C 2.387 179.988 177.584 0.029 0.000 1.286 712 A CA 3.028 55.081 52.037 0.027 0.000 0.682 712 A CB -1.496 17.515 19.000 0.019 0.000 0.844 712 A HN 0.548 nan 8.150 nan 0.000 0.460 713 S N -0.140 115.577 115.700 0.029 0.000 2.372 713 S HA -0.224 4.281 4.470 0.059 0.000 0.227 713 S C 1.802 176.425 174.600 0.037 0.000 1.044 713 S CA 1.904 60.122 58.200 0.029 0.000 1.050 713 S CB -0.742 62.474 63.200 0.028 0.000 0.901 713 S HN 0.527 nan 8.310 nan 0.000 0.447 714 I N 1.085 121.689 120.570 0.057 0.000 2.315 714 I HA -0.166 4.039 4.170 0.059 0.000 0.248 714 I C 2.548 178.691 176.117 0.042 0.000 1.117 714 I CA 1.228 62.565 61.300 0.063 0.000 1.404 714 I CB -0.465 37.597 38.000 0.104 0.000 1.071 714 I HN 0.301 nan 8.210 nan 0.000 0.419 715 E N 1.173 121.396 120.200 0.039 0.000 2.015 715 E HA -0.194 4.191 4.350 0.059 0.000 0.191 715 E C 2.216 178.828 176.600 0.020 0.000 0.991 715 E CA 0.976 57.393 56.400 0.027 0.000 0.802 715 E CB -0.129 29.586 29.700 0.026 0.000 0.759 715 E HN 0.352 nan 8.360 nan 0.000 0.447 716 L N 1.164 122.398 121.223 0.019 0.000 1.978 716 L HA -0.285 4.090 4.340 0.059 0.000 0.235 716 L C 2.559 179.436 176.870 0.012 0.000 1.094 716 L CA 1.963 56.811 54.840 0.014 0.000 0.814 716 L CB -0.591 41.475 42.059 0.013 0.000 0.911 716 L HN 0.266 nan 8.230 nan 0.000 0.442 717 L N -0.938 120.293 121.223 0.013 0.000 2.456 717 L HA -0.155 4.221 4.340 0.059 0.000 0.225 717 L C 2.173 179.046 176.870 0.006 0.000 1.142 717 L CA 1.914 56.759 54.840 0.008 0.000 0.796 717 L CB -1.138 40.926 42.059 0.009 0.000 0.920 717 L HN 0.290 nan 8.230 nan 0.000 0.446 718 A N 0.088 122.913 122.820 0.008 0.000 1.855 718 A HA -0.077 4.278 4.320 0.059 0.000 0.213 718 A C 2.375 179.961 177.584 0.003 0.000 1.195 718 A CA 1.202 53.242 52.037 0.005 0.000 0.610 718 A CB -0.541 18.463 19.000 0.007 0.000 0.837 718 A HN 0.457 nan 8.150 nan 0.000 0.444 719 R N 0.624 121.127 120.500 0.004 0.000 2.227 719 R HA -0.198 4.177 4.340 0.059 0.000 0.246 719 R C 1.373 177.674 176.300 0.002 0.000 1.119 719 R CA 2.038 58.140 56.100 0.003 0.000 0.930 719 R CB -0.757 29.545 30.300 0.004 0.000 0.912 719 R HN 0.678 nan 8.270 nan 0.000 0.435 720 S N 0.000 115.701 115.700 0.002 0.000 2.498 720 S HA 0.000 4.505 4.470 0.059 0.000 0.327 720 S CA 0.000 58.200 58.200 0.000 0.000 1.107 720 S CB 0.000 63.200 63.200 0.000 0.000 0.593 720 S HN 0.000 nan 8.310 nan 0.000 0.517