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 3gov_1_B DATA FIRST_RESID 449 DATA SEQUENCE IFNGRPAQKG TTPWIAMLSH LNGQPFcGGS LLGSSWIVTA AHcLHQSLDP DATA SEQUENCE KDPTLRDSDL LSPSDFKIIL GKHWRLRSDE NEQHLGVKHT TLHPQYDPNT DATA SEQUENCE FENDVALVEL LESPVLNAFV MPICLPEGPQ QEGAMVIVSG WGKQFLQRFP DATA SEQUENCE ETLMEIEIPI VDHSTcQKAY APLKKKVTRD MIcAGEKEGG KDAcAGDSGG DATA SEQUENCE PMVTLNRERG QWYLVGTVSW GDDcGKKDRY GVYSYIHHNK DWIQRVTGVR DATA SEQUENCE N 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 I HA 0.000 nan 4.170 nan 0.000 0.288 449 I C 0.000 176.270 176.117 0.255 0.000 1.063 449 I CA 0.000 61.414 61.300 0.189 0.000 1.566 449 I CB 0.000 38.052 38.000 0.087 0.000 1.214 450 F N 5.162 125.107 119.950 -0.008 0.000 2.385 450 F HA 0.389 5.012 4.527 0.161 0.000 0.336 450 F C 1.358 177.148 175.800 -0.018 0.000 1.100 450 F CA -0.010 57.977 58.000 -0.022 0.000 1.116 450 F CB 0.551 39.492 39.000 -0.098 0.000 1.166 450 F HN 0.549 nan 8.300 nan 0.000 0.511 451 N N 0.171 118.925 118.700 0.090 0.000 2.708 451 N HA -0.182 4.655 4.740 0.161 0.000 0.249 451 N C 0.065 175.605 175.510 0.050 0.000 1.097 451 N CA 0.896 53.984 53.050 0.063 0.000 0.710 451 N CB -1.376 37.151 38.487 0.067 0.000 1.032 451 N HN 0.828 nan 8.380 nan 0.000 0.551 452 G N -0.427 108.398 108.800 0.041 0.000 2.557 452 G HA2 0.660 4.717 3.960 0.161 0.000 0.292 452 G HA3 0.660 4.717 3.960 0.161 0.000 0.292 452 G C 0.164 175.068 174.900 0.006 0.000 1.237 452 G CA -0.708 44.406 45.100 0.024 0.000 0.978 452 G HN 0.407 nan 8.290 nan 0.000 0.498 453 R N -0.245 120.251 120.500 -0.007 0.000 2.795 453 R HA 0.535 4.972 4.340 0.161 0.000 0.275 453 R C -2.957 173.322 176.300 -0.035 0.000 0.981 453 R CA -1.991 54.101 56.100 -0.013 0.000 0.917 453 R CB 2.089 32.386 30.300 -0.005 0.000 1.202 453 R HN 0.279 nan 8.270 nan 0.000 0.469 454 P HA 0.005 nan 4.420 nan 0.000 0.267 454 P C -0.461 176.806 177.300 -0.055 0.000 1.205 454 P CA 0.048 63.110 63.100 -0.063 0.000 0.765 454 P CB 0.842 32.511 31.700 -0.052 0.000 0.828 455 A N 4.260 127.031 122.820 -0.081 0.000 2.440 455 A HA 0.098 4.515 4.320 0.161 0.000 0.251 455 A C 0.512 178.115 177.584 0.032 0.000 1.089 455 A CA -0.274 51.728 52.037 -0.058 0.000 0.779 455 A CB -0.247 18.680 19.000 -0.120 0.000 1.022 455 A HN 0.546 nan 8.150 nan 0.000 0.492 456 Q N 1.360 121.142 119.800 -0.029 0.000 2.297 456 Q HA 0.084 4.521 4.340 0.161 0.000 0.267 456 Q C 0.115 176.039 176.000 -0.126 0.000 1.006 456 Q CA 0.077 55.846 55.803 -0.055 0.000 0.896 456 Q CB 0.751 29.448 28.738 -0.069 0.000 1.186 456 Q HN 0.683 nan 8.270 nan 0.000 0.392 457 K N 0.931 121.162 120.400 -0.281 0.000 2.511 457 K HA -0.041 4.376 4.320 0.161 0.000 0.280 457 K C 0.810 177.298 176.600 -0.187 0.000 1.008 457 K CA 1.180 57.161 56.287 -0.511 0.000 1.050 457 K CB 0.003 32.111 32.500 -0.655 0.000 0.889 457 K HN 0.866 nan 8.250 nan 0.000 0.484 458 G N 2.160 110.907 108.800 -0.088 0.000 2.241 458 G HA2 -0.321 3.736 3.960 0.161 0.000 0.244 458 G HA3 -0.321 3.736 3.960 0.161 0.000 0.244 458 G C 0.641 175.362 174.900 -0.299 0.000 0.998 458 G CA 0.677 45.704 45.100 -0.122 0.000 0.621 458 G HN 0.771 nan 8.290 nan 0.000 0.519 459 T N -1.873 112.499 114.554 -0.302 0.000 3.144 459 T HA 0.442 4.889 4.350 0.161 0.000 0.249 459 T C 0.868 175.178 174.700 -0.649 0.000 1.089 459 T CA 1.345 63.206 62.100 -0.398 0.000 0.989 459 T CB 0.255 68.955 68.868 -0.279 0.000 0.992 459 T HN 0.519 nan 8.240 nan 0.000 0.540 460 T N 3.288 117.424 114.554 -0.698 0.000 3.732 460 T HA 0.313 4.760 4.350 0.161 0.000 0.234 460 T C -2.159 171.899 174.700 -1.069 0.000 1.146 460 T CA -0.842 60.611 62.100 -1.078 0.000 1.454 460 T CB 1.244 69.757 68.868 -0.593 0.000 0.910 460 T HN 0.164 nan 8.240 nan 0.000 0.640 461 P HA 0.004 nan 4.420 nan 0.000 0.237 461 P C 0.794 177.937 177.300 -0.261 0.000 1.178 461 P CA 0.444 63.263 63.100 -0.469 0.000 0.766 461 P CB -0.205 31.303 31.700 -0.319 0.000 0.876 462 W N -0.997 120.300 121.300 -0.006 0.000 3.197 462 W HA 0.356 5.115 4.660 0.164 0.000 0.274 462 W C 0.716 177.261 176.519 0.045 0.000 1.297 462 W CA -0.885 56.470 57.345 0.018 0.000 1.662 462 W CB -1.309 28.152 29.460 0.002 0.000 1.106 462 W HN -0.226 nan 8.180 nan 0.000 0.663 463 I N 2.240 122.826 120.570 0.025 0.000 2.575 463 I HA 0.432 4.699 4.170 0.161 0.000 0.285 463 I C 0.098 176.334 176.117 0.198 0.000 1.085 463 I CA -0.390 60.997 61.300 0.144 0.000 1.403 463 I CB 0.827 38.831 38.000 0.006 0.000 1.409 463 I HN 0.052 nan 8.210 nan 0.000 0.557 464 A N 8.339 131.296 122.820 0.228 0.000 2.365 464 A HA 0.603 5.020 4.320 0.161 0.000 0.318 464 A C -0.709 177.001 177.584 0.211 0.000 1.091 464 A CA -0.748 51.395 52.037 0.176 0.000 0.763 464 A CB 1.406 20.480 19.000 0.123 0.000 1.248 464 A HN 0.799 nan 8.150 nan 0.000 0.442 465 M N 2.374 121.999 119.600 0.041 0.000 2.238 465 M HA 0.509 5.086 4.480 0.161 0.000 0.350 465 M C -1.749 174.431 176.300 -0.201 0.000 1.138 465 M CA -0.784 54.438 55.300 -0.129 0.000 1.040 465 M CB 0.666 32.959 32.600 -0.512 0.000 1.639 465 M HN 0.579 nan 8.290 nan 0.000 0.451 466 L N 4.116 125.152 121.223 -0.313 0.000 2.264 466 L HA 0.482 4.919 4.340 0.161 0.000 0.289 466 L C -0.571 175.798 176.870 -0.835 0.000 1.044 466 L CA 0.395 54.948 54.840 -0.477 0.000 0.807 466 L CB 1.494 43.169 42.059 -0.639 0.000 1.192 466 L HN 0.655 nan 8.230 nan 0.000 0.425 467 S N 0.576 116.074 115.700 -0.337 0.000 2.569 467 S HA 0.554 5.121 4.470 0.161 0.000 0.280 467 S C -0.766 173.955 174.600 0.200 0.000 1.111 467 S CA -0.888 57.218 58.200 -0.156 0.000 0.887 467 S CB 1.179 64.299 63.200 -0.134 0.000 1.095 467 S HN 0.582 nan 8.310 nan 0.000 0.476 468 H N 0.789 120.099 119.070 0.400 0.000 2.671 468 H HA 0.245 4.900 4.556 0.165 0.000 0.372 468 H C 1.292 176.722 175.328 0.170 0.000 1.227 468 H CA -0.366 55.852 56.048 0.283 0.000 1.426 468 H CB 0.318 30.181 29.762 0.168 0.000 1.480 468 H HN 0.425 nan 8.280 nan 0.000 0.611 469 L N 0.636 122.018 121.223 0.265 0.000 2.051 469 L HA -0.304 4.132 4.340 0.161 0.000 0.214 469 L C 2.530 179.472 176.870 0.122 0.000 1.076 469 L CA 1.713 56.643 54.840 0.149 0.000 0.758 469 L CB -0.540 41.583 42.059 0.106 0.000 0.890 469 L HN 0.763 nan 8.230 nan 0.000 0.433 470 N N -0.021 118.758 118.700 0.131 0.000 2.091 470 N HA -0.245 4.592 4.740 0.161 0.000 0.193 470 N C 1.482 177.043 175.510 0.086 0.000 1.021 470 N CA 2.027 55.132 53.050 0.092 0.000 0.862 470 N CB 0.069 38.608 38.487 0.086 0.000 1.018 470 N HN 0.496 nan 8.380 nan 0.000 0.429 471 G N -0.892 107.978 108.800 0.117 0.000 2.336 471 G HA2 -0.251 3.806 3.960 0.161 0.000 0.194 471 G HA3 -0.251 3.806 3.960 0.161 0.000 0.194 471 G C -0.129 174.794 174.900 0.038 0.000 0.999 471 G CA 0.331 45.470 45.100 0.065 0.000 0.669 471 G HN 0.585 nan 8.290 nan 0.000 0.482 472 Q N 2.302 122.168 119.800 0.109 0.000 2.239 472 Q HA 0.454 4.891 4.340 0.161 0.000 0.286 472 Q C -2.171 173.877 176.000 0.080 0.000 1.102 472 Q CA -0.520 55.349 55.803 0.111 0.000 0.936 472 Q CB 0.192 29.068 28.738 0.230 0.000 1.127 472 Q HN 0.513 nan 8.270 nan 0.000 0.380 473 P HA 0.207 nan 4.420 nan 0.000 0.272 473 P C -0.136 177.156 177.300 -0.013 0.000 1.223 473 P CA -0.041 62.967 63.100 -0.154 0.000 0.784 473 P CB 0.302 31.875 31.700 -0.212 0.000 0.923 474 F N -1.341 118.530 119.950 -0.133 0.000 2.835 474 F HA 0.498 5.121 4.527 0.160 0.000 0.341 474 F C -0.170 175.636 175.800 0.011 0.000 0.940 474 F CA -0.272 57.696 58.000 -0.054 0.000 1.125 474 F CB 0.133 39.054 39.000 -0.132 0.000 0.974 474 F HN 0.159 nan 8.300 nan 0.000 0.601 475 c N 0.744 119.051 118.600 -0.488 0.000 3.291 475 c HA 0.863 5.529 4.570 0.161 0.000 0.316 475 c C 0.490 174.487 174.090 -0.155 0.000 1.391 475 c CA -0.365 55.835 56.329 -0.216 0.000 1.394 475 c CB 1.264 43.651 42.510 -0.204 0.000 1.744 475 c HN 0.708 nan 8.230 nan 0.000 0.461 476 G N -0.384 108.427 108.800 0.017 0.000 2.644 476 G HA2 0.843 4.900 3.960 0.161 0.000 0.307 476 G HA3 0.843 4.900 3.960 0.161 0.000 0.307 476 G C -0.486 174.470 174.900 0.094 0.000 1.250 476 G CA 0.149 45.322 45.100 0.121 0.000 0.996 476 G HN 1.330 nan 8.290 nan 0.000 0.489 477 G N -1.552 107.334 108.800 0.143 0.000 2.634 477 G HA2 0.585 4.641 3.960 0.161 0.000 0.309 477 G HA3 0.585 4.641 3.960 0.161 0.000 0.309 477 G C -1.424 173.586 174.900 0.183 0.000 1.299 477 G CA -0.257 44.930 45.100 0.145 0.000 0.798 477 G HN 1.004 nan 8.290 nan 0.000 0.490 478 S N -0.798 115.013 115.700 0.184 0.000 2.575 478 S HA 0.471 5.038 4.470 0.161 0.000 0.278 478 S C -1.027 173.690 174.600 0.194 0.000 1.139 478 S CA -0.482 57.848 58.200 0.216 0.000 0.954 478 S CB 1.794 65.108 63.200 0.191 0.000 1.054 478 S HN 0.835 nan 8.310 nan 0.000 0.483 479 L N 3.732 125.083 121.223 0.213 0.000 2.477 479 L HA 0.422 4.859 4.340 0.161 0.000 0.272 479 L C -1.351 175.616 176.870 0.163 0.000 1.157 479 L CA 0.206 55.157 54.840 0.185 0.000 0.889 479 L CB -0.071 42.096 42.059 0.179 0.000 1.158 479 L HN 0.495 nan 8.230 nan 0.000 0.473 480 L N 5.907 127.230 121.223 0.166 0.000 2.322 480 L HA 0.770 5.207 4.340 0.161 0.000 0.281 480 L C 0.808 177.774 176.870 0.160 0.000 1.014 480 L CA 0.717 55.632 54.840 0.125 0.000 0.815 480 L CB 0.926 43.040 42.059 0.092 0.000 1.247 480 L HN 0.880 nan 8.230 nan 0.000 0.421 481 G N 2.523 111.385 108.800 0.103 0.000 2.596 481 G HA2 -0.383 3.674 3.960 0.161 0.000 0.295 481 G HA3 -0.383 3.674 3.960 0.161 0.000 0.295 481 G C 0.911 175.890 174.900 0.132 0.000 1.240 481 G CA 0.618 45.785 45.100 0.112 0.000 0.985 481 G HN 0.763 nan 8.290 nan 0.000 0.555 482 S N -0.670 115.123 115.700 0.155 0.000 2.441 482 S HA 0.294 4.861 4.470 0.161 0.000 0.224 482 S C 1.506 176.149 174.600 0.071 0.000 1.043 482 S CA 1.672 59.934 58.200 0.103 0.000 0.948 482 S CB -0.169 63.082 63.200 0.085 0.000 0.810 482 S HN 2.138 nan 8.310 nan 0.000 0.504 483 S N -0.635 115.113 115.700 0.080 0.000 2.801 483 S HA 0.435 5.002 4.470 0.161 0.000 0.236 483 S C -1.089 173.308 174.600 -0.338 0.000 0.852 483 S CA -0.896 57.231 58.200 -0.123 0.000 1.089 483 S CB -0.875 62.196 63.200 -0.216 0.000 1.376 483 S HN 0.455 nan 8.310 nan 0.000 0.470 484 W N 0.502 121.811 121.300 0.016 0.000 3.022 484 W HA 0.729 5.482 4.660 0.156 0.000 0.335 484 W C -0.779 175.763 176.519 0.038 0.000 1.133 484 W CA -0.865 56.491 57.345 0.019 0.000 1.219 484 W CB 1.354 30.811 29.460 -0.005 0.000 1.409 484 W HN 0.160 nan 8.180 nan 0.000 0.507 485 I N 3.212 123.961 120.570 0.297 0.000 2.439 485 I HA 0.277 4.543 4.170 0.161 0.000 0.285 485 I C -0.674 175.583 176.117 0.234 0.000 1.021 485 I CA -1.048 60.385 61.300 0.222 0.000 1.091 485 I CB 1.494 39.592 38.000 0.163 0.000 1.242 485 I HN 0.068 nan 8.210 nan 0.000 0.439 486 V N 6.495 126.528 119.914 0.197 0.000 2.465 486 V HA 0.631 4.848 4.120 0.161 0.000 0.279 486 V C -0.061 176.134 176.094 0.168 0.000 1.045 486 V CA 0.582 62.991 62.300 0.182 0.000 0.938 486 V CB 1.609 33.522 31.823 0.151 0.000 0.986 486 V HN 0.895 nan 8.190 nan 0.000 0.467 487 T N 4.539 119.191 114.554 0.163 0.000 2.671 487 T HA 0.709 5.156 4.350 0.161 0.000 0.300 487 T C -0.645 174.110 174.700 0.092 0.000 1.238 487 T CA 0.043 62.214 62.100 0.118 0.000 1.020 487 T CB 1.533 70.454 68.868 0.090 0.000 1.503 487 T HN 1.242 nan 8.240 nan 0.000 0.497 488 A N 0.736 123.563 122.820 0.012 0.000 2.363 488 A HA 0.674 5.091 4.320 0.161 0.000 0.270 488 A C 1.540 179.041 177.584 -0.137 0.000 1.121 488 A CA 0.322 52.333 52.037 -0.044 0.000 0.800 488 A CB 0.050 18.940 19.000 -0.184 0.000 1.052 488 A HN 1.226 nan 8.150 nan 0.000 0.493 489 A N 1.438 124.162 122.820 -0.160 0.000 1.972 489 A HA -0.162 4.254 4.320 0.161 0.000 0.219 489 A C 1.742 179.111 177.584 -0.358 0.000 1.169 489 A CA 1.757 53.570 52.037 -0.373 0.000 0.635 489 A CB -0.896 17.547 19.000 -0.928 0.000 0.810 489 A HN 1.082 nan 8.150 nan 0.000 0.446 490 H N -2.350 116.590 119.070 -0.217 0.000 2.555 490 H HA 0.021 4.678 4.556 0.168 0.000 0.269 490 H C 1.577 176.755 175.328 -0.250 0.000 0.988 490 H CA 1.058 56.971 56.048 -0.225 0.000 1.178 490 H CB -0.633 29.207 29.762 0.131 0.000 1.373 490 H HN 0.410 nan 8.280 nan 0.000 0.588 491 c N 1.054 119.409 118.600 -0.409 0.000 2.468 491 c HA 0.112 4.779 4.570 0.161 0.000 0.277 491 c C 2.175 176.175 174.090 -0.151 0.000 1.400 491 c CA 0.180 56.399 56.329 -0.183 0.000 1.770 491 c CB -0.656 41.793 42.510 -0.102 0.000 1.905 491 c HN 0.513 nan 8.230 nan 0.000 0.519 492 L N 0.688 121.794 121.223 -0.195 0.000 2.928 492 L HA 0.263 4.700 4.340 0.161 0.000 0.246 492 L C -0.027 176.830 176.870 -0.022 0.000 1.239 492 L CA 0.039 54.790 54.840 -0.149 0.000 1.035 492 L CB -0.680 41.349 42.059 -0.051 0.000 1.360 492 L HN 0.581 nan 8.230 nan 0.000 0.529 493 H N -3.354 115.700 119.070 -0.026 0.000 3.046 493 H HA 0.361 5.013 4.556 0.159 0.000 0.361 493 H C -0.773 174.560 175.328 0.010 0.000 1.235 493 H CA -0.933 55.121 56.048 0.010 0.000 1.146 493 H CB 0.734 30.534 29.762 0.064 0.000 1.859 493 H HN -0.016 nan 8.280 nan 0.000 0.548 494 Q N 0.961 120.892 119.800 0.218 0.000 2.479 494 Q HA 0.351 4.788 4.340 0.161 0.000 0.267 494 Q C 0.112 176.263 176.000 0.252 0.000 1.071 494 Q CA 0.517 56.406 55.803 0.144 0.000 0.935 494 Q CB 0.211 29.002 28.738 0.089 0.000 1.295 494 Q HN 0.967 nan 8.270 nan 0.000 0.476 495 S N 2.548 118.331 115.700 0.138 0.000 2.549 495 S HA 0.236 4.803 4.470 0.161 0.000 0.283 495 S C -0.015 174.647 174.600 0.103 0.000 1.320 495 S CA -0.145 58.137 58.200 0.136 0.000 1.058 495 S CB 0.154 63.404 63.200 0.084 0.000 0.882 495 S HN 0.468 nan 8.310 nan 0.000 0.498 496 L N 1.919 123.191 121.223 0.082 0.000 2.399 496 L HA 0.330 4.767 4.340 0.161 0.000 0.266 496 L C 0.188 177.061 176.870 0.005 0.000 1.114 496 L CA -1.040 53.809 54.840 0.016 0.000 0.804 496 L CB 1.076 43.113 42.059 -0.037 0.000 1.146 496 L HN 0.626 nan 8.230 nan 0.000 0.451 497 D N 2.482 122.878 120.400 -0.007 0.000 2.325 497 D HA 0.141 4.878 4.640 0.161 0.000 0.251 497 D C -1.664 174.624 176.300 -0.020 0.000 1.196 497 D CA -1.894 52.101 54.000 -0.008 0.000 0.866 497 D CB 1.551 42.346 40.800 -0.009 0.000 1.101 497 D HN 0.154 nan 8.370 nan 0.000 0.476 498 P HA -0.162 nan 4.420 nan 0.000 0.218 498 P C 0.796 178.079 177.300 -0.028 0.000 1.146 498 P CA 1.064 64.148 63.100 -0.026 0.000 0.813 498 P CB 0.258 31.947 31.700 -0.018 0.000 0.778 499 K N -0.981 119.406 120.400 -0.022 0.000 2.525 499 K HA -0.016 4.400 4.320 0.161 0.000 0.192 499 K C 0.260 176.845 176.600 -0.026 0.000 1.029 499 K CA 0.696 56.970 56.287 -0.022 0.000 1.029 499 K CB -0.248 32.243 32.500 -0.015 0.000 0.814 499 K HN 0.160 nan 8.250 nan 0.000 0.503 500 D N 0.386 120.767 120.400 -0.032 0.000 2.978 500 D HA 0.089 4.826 4.640 0.161 0.000 0.268 500 D C -2.642 173.627 176.300 -0.052 0.000 1.252 500 D CA -1.490 52.488 54.000 -0.037 0.000 0.771 500 D CB 0.976 41.758 40.800 -0.030 0.000 1.361 500 D HN -0.125 nan 8.370 nan 0.000 0.558 501 P HA 0.191 nan 4.420 nan 0.000 0.214 501 P C -0.426 176.807 177.300 -0.111 0.000 1.826 501 P CA -0.041 63.007 63.100 -0.086 0.000 0.977 501 P CB -0.088 31.561 31.700 -0.085 0.000 1.930 502 T N 1.099 115.588 114.554 -0.108 0.000 2.921 502 T HA 0.410 4.857 4.350 0.161 0.000 0.297 502 T C -0.931 173.690 174.700 -0.131 0.000 1.013 502 T CA -0.897 61.130 62.100 -0.121 0.000 0.990 502 T CB 1.153 69.968 68.868 -0.089 0.000 1.023 502 T HN -0.029 nan 8.240 nan 0.000 0.447 503 L N 4.261 125.384 121.223 -0.166 0.000 2.367 503 L HA 0.711 5.148 4.340 0.161 0.000 0.275 503 L C 0.078 176.893 176.870 -0.092 0.000 1.129 503 L CA 0.383 55.118 54.840 -0.175 0.000 0.839 503 L CB 0.318 42.255 42.059 -0.203 0.000 1.133 503 L HN 0.752 nan 8.230 nan 0.000 0.453 504 R N 2.149 122.608 120.500 -0.070 0.000 2.888 504 R HA 0.366 4.803 4.340 0.161 0.000 0.266 504 R C 0.545 176.845 176.300 0.000 0.000 1.020 504 R CA -0.584 55.501 56.100 -0.026 0.000 0.963 504 R CB 1.210 31.497 30.300 -0.021 0.000 1.197 504 R HN 0.619 nan 8.270 nan 0.000 0.481 505 D N -0.484 119.929 120.400 0.021 0.000 2.221 505 D HA -0.154 4.583 4.640 0.161 0.000 0.204 505 D C 1.317 177.645 176.300 0.046 0.000 0.982 505 D CA 1.852 55.879 54.000 0.044 0.000 0.857 505 D CB 0.004 40.832 40.800 0.047 0.000 0.934 505 D HN 0.541 nan 8.370 nan 0.000 0.475 506 S N -0.021 115.697 115.700 0.030 0.000 2.442 506 S HA -0.130 4.437 4.470 0.161 0.000 0.236 506 S C 1.270 175.891 174.600 0.035 0.000 1.007 506 S CA 0.855 59.073 58.200 0.030 0.000 0.965 506 S CB -0.015 63.196 63.200 0.018 0.000 0.773 506 S HN 0.153 nan 8.310 nan 0.000 0.504 507 D N 1.102 121.522 120.400 0.032 0.000 2.333 507 D HA 0.238 4.975 4.640 0.161 0.000 0.208 507 D C 0.556 176.914 176.300 0.097 0.000 0.984 507 D CA 0.052 54.080 54.000 0.047 0.000 0.873 507 D CB -0.084 40.718 40.800 0.004 0.000 0.935 507 D HN 0.400 nan 8.370 nan 0.000 0.521 508 L N 1.208 122.491 121.223 0.100 0.000 2.461 508 L HA 0.083 4.519 4.340 0.161 0.000 0.272 508 L C 0.624 177.560 176.870 0.110 0.000 1.197 508 L CA -0.293 54.628 54.840 0.135 0.000 0.836 508 L CB 0.827 42.964 42.059 0.131 0.000 1.105 508 L HN -0.091 nan 8.230 nan 0.000 0.477 509 L N 1.856 123.134 121.223 0.091 0.000 2.367 509 L HA 0.133 4.569 4.340 0.161 0.000 0.275 509 L C 0.635 177.614 176.870 0.182 0.000 1.129 509 L CA 0.256 55.138 54.840 0.070 0.000 0.839 509 L CB 1.395 43.397 42.059 -0.096 0.000 1.133 509 L HN 0.661 nan 8.230 nan 0.000 0.453 510 S N 4.981 120.797 115.700 0.194 0.000 2.565 510 S HA 0.264 4.830 4.470 0.161 0.000 0.276 510 S C -1.575 173.204 174.600 0.299 0.000 1.326 510 S CA -1.182 57.142 58.200 0.206 0.000 1.045 510 S CB 1.200 64.480 63.200 0.133 0.000 0.918 510 S HN 0.476 nan 8.310 nan 0.000 0.505 511 P HA -0.109 nan 4.420 nan 0.000 0.217 511 P C 1.375 178.637 177.300 -0.063 0.000 1.148 511 P CA 1.334 64.452 63.100 0.029 0.000 0.828 511 P CB -0.087 31.595 31.700 -0.030 0.000 0.783 512 S N -1.980 113.730 115.700 0.017 0.000 2.489 512 S HA -0.054 4.512 4.470 0.161 0.000 0.228 512 S C 1.278 175.912 174.600 0.057 0.000 0.995 512 S CA 0.832 59.035 58.200 0.006 0.000 0.934 512 S CB -0.707 62.503 63.200 0.016 0.000 0.771 512 S HN 0.090 nan 8.310 nan 0.000 0.522 513 D N 0.800 121.291 120.400 0.152 0.000 2.349 513 D HA 0.328 5.064 4.640 0.161 0.000 0.214 513 D C -0.001 176.526 176.300 0.377 0.000 1.063 513 D CA 0.038 54.166 54.000 0.213 0.000 0.847 513 D CB 0.167 41.078 40.800 0.185 0.000 0.933 513 D HN 0.662 nan 8.370 nan 0.000 0.513 514 F N -0.357 119.665 119.950 0.119 0.000 2.685 514 F HA 0.573 5.190 4.527 0.150 0.000 0.315 514 F C -1.202 174.656 175.800 0.096 0.000 1.126 514 F CA -1.382 56.716 58.000 0.162 0.000 0.950 514 F CB 1.437 40.599 39.000 0.270 0.000 1.360 514 F HN -0.347 nan 8.300 nan 0.000 0.469 515 K N 1.446 121.855 120.400 0.014 0.000 2.466 515 K HA 0.750 5.166 4.320 0.161 0.000 0.260 515 K C -1.913 174.638 176.600 -0.081 0.000 1.011 515 K CA -0.994 55.203 56.287 -0.150 0.000 0.871 515 K CB 2.549 35.019 32.500 -0.051 0.000 1.404 515 K HN 0.596 nan 8.250 nan 0.000 0.450 516 I N 1.888 122.378 120.570 -0.133 0.000 2.474 516 I HA 0.416 4.683 4.170 0.161 0.000 0.294 516 I C -0.441 175.561 176.117 -0.191 0.000 1.005 516 I CA -0.998 60.236 61.300 -0.111 0.000 1.113 516 I CB 1.360 39.319 38.000 -0.069 0.000 1.289 516 I HN 0.633 nan 8.210 nan 0.000 0.436 517 I N 6.240 126.665 120.570 -0.242 0.000 2.410 517 I HA 0.425 4.692 4.170 0.161 0.000 0.286 517 I C -0.313 175.709 176.117 -0.159 0.000 1.009 517 I CA -0.397 60.695 61.300 -0.346 0.000 1.111 517 I CB 1.840 39.492 38.000 -0.581 0.000 1.262 517 I HN 0.260 nan 8.210 nan 0.000 0.443 518 L N 4.345 125.518 121.223 -0.084 0.000 2.331 518 L HA 0.629 5.065 4.340 0.161 0.000 0.268 518 L C 1.260 178.146 176.870 0.028 0.000 1.015 518 L CA -0.596 54.249 54.840 0.008 0.000 0.807 518 L CB 1.450 43.528 42.059 0.032 0.000 1.293 518 L HN 0.873 nan 8.230 nan 0.000 0.451 519 G N 0.852 109.696 108.800 0.073 0.000 2.225 519 G HA2 -0.315 3.742 3.960 0.161 0.000 0.267 519 G HA3 -0.315 3.742 3.960 0.161 0.000 0.267 519 G C 0.053 175.002 174.900 0.082 0.000 1.024 519 G CA 0.575 45.729 45.100 0.091 0.000 0.784 519 G HN 0.573 nan 8.290 nan 0.000 0.507 520 K N -0.645 119.830 120.400 0.125 0.000 2.143 520 K HA 0.587 5.004 4.320 0.161 0.000 0.272 520 K C 0.991 177.803 176.600 0.354 0.000 1.001 520 K CA -0.729 55.648 56.287 0.149 0.000 0.915 520 K CB 0.610 33.086 32.500 -0.041 0.000 1.047 520 K HN 0.316 nan 8.250 nan 0.000 0.458 521 H N 2.409 121.594 119.070 0.193 0.000 2.258 521 H HA 0.117 4.769 4.556 0.160 0.000 0.250 521 H C -0.470 174.978 175.328 0.200 0.000 0.908 521 H CA -0.243 55.887 56.048 0.138 0.000 1.096 521 H CB 0.201 29.885 29.762 -0.129 0.000 1.422 521 H HN 0.539 nan 8.280 nan 0.000 0.469 522 W N 2.465 123.832 121.300 0.113 0.000 2.150 522 W HA 0.248 5.004 4.660 0.161 0.000 0.341 522 W C 1.826 178.312 176.519 -0.056 0.000 1.276 522 W CA -0.189 57.174 57.345 0.030 0.000 1.238 522 W CB 0.942 30.411 29.460 0.015 0.000 1.128 522 W HN 0.154 nan 8.180 nan 0.000 0.581 523 R N 0.754 121.375 120.500 0.201 0.000 2.073 523 R HA -0.030 4.407 4.340 0.161 0.000 0.229 523 R C 1.350 177.553 176.300 -0.161 0.000 1.120 523 R CA 1.379 57.382 56.100 -0.161 0.000 0.967 523 R CB -0.104 30.256 30.300 0.100 0.000 0.862 523 R HN 0.614 nan 8.270 nan 0.000 0.436 524 L N -1.120 120.103 121.223 0.000 0.000 2.685 524 L HA 0.254 4.691 4.340 0.161 0.000 0.235 524 L C 0.927 177.768 176.870 -0.047 0.000 1.070 524 L CA -0.234 54.580 54.840 -0.044 0.000 0.888 524 L CB 0.208 42.245 42.059 -0.037 0.000 1.203 524 L HN -0.031 nan 8.230 nan 0.000 0.499 525 R N -0.243 120.228 120.500 -0.049 0.000 2.668 525 R HA 0.351 4.788 4.340 0.161 0.000 0.268 525 R C -0.064 176.170 176.300 -0.110 0.000 1.232 525 R CA -0.058 55.896 56.100 -0.243 0.000 1.166 525 R CB 0.562 30.404 30.300 -0.764 0.000 1.179 525 R HN -0.090 nan 8.270 nan 0.000 0.606 526 S N -1.041 114.553 115.700 -0.178 0.000 2.599 526 S HA 0.299 4.866 4.470 0.161 0.000 0.287 526 S C -1.338 173.295 174.600 0.055 0.000 1.105 526 S CA -0.832 57.363 58.200 -0.008 0.000 0.899 526 S CB 1.422 64.596 63.200 -0.044 0.000 1.100 526 S HN 0.373 nan 8.310 nan 0.000 0.482 527 D N 1.555 122.010 120.400 0.093 0.000 2.437 527 D HA 0.355 5.092 4.640 0.161 0.000 0.259 527 D C 1.235 177.525 176.300 -0.015 0.000 1.118 527 D CA -0.402 53.624 54.000 0.044 0.000 1.017 527 D CB 0.457 41.247 40.800 -0.018 0.000 1.120 527 D HN 0.631 nan 8.370 nan 0.000 0.541 528 E N 0.282 120.455 120.200 -0.046 0.000 2.654 528 E HA -0.340 4.107 4.350 0.161 0.000 0.247 528 E C 1.284 177.828 176.600 -0.092 0.000 0.985 528 E CA 2.322 58.676 56.400 -0.077 0.000 1.260 528 E CB -0.428 29.208 29.700 -0.107 0.000 1.214 528 E HN 0.396 nan 8.360 nan 0.000 0.499 529 N N 1.337 119.922 118.700 -0.193 0.000 2.364 529 N HA -0.098 4.738 4.740 0.161 0.000 0.183 529 N C -0.026 175.453 175.510 -0.052 0.000 1.022 529 N CA 0.713 53.638 53.050 -0.209 0.000 0.883 529 N CB -0.261 37.886 38.487 -0.567 0.000 0.965 529 N HN 0.405 nan 8.380 nan 0.000 0.438 530 E N 1.280 121.476 120.200 -0.006 0.000 2.414 530 E HA 0.031 4.478 4.350 0.161 0.000 0.263 530 E C -0.198 176.465 176.600 0.105 0.000 1.000 530 E CA 0.409 56.847 56.400 0.063 0.000 0.914 530 E CB 0.389 30.170 29.700 0.135 0.000 0.948 530 E HN 0.227 nan 8.360 nan 0.000 0.444 531 Q N 2.513 122.364 119.800 0.085 0.000 2.339 531 Q HA 0.237 4.674 4.340 0.161 0.000 0.268 531 Q C -0.897 175.148 176.000 0.075 0.000 1.027 531 Q CA -0.333 55.524 55.803 0.090 0.000 0.759 531 Q CB 1.541 30.306 28.738 0.045 0.000 1.244 531 Q HN 0.501 nan 8.270 nan 0.000 0.464 532 H N 3.644 122.692 119.070 -0.037 0.000 2.652 532 H HA 0.361 5.017 4.556 0.165 0.000 0.298 532 H C -0.622 174.673 175.328 -0.055 0.000 1.076 532 H CA -0.193 55.826 56.048 -0.048 0.000 1.360 532 H CB 0.853 30.586 29.762 -0.049 0.000 1.421 532 H HN 0.386 nan 8.280 nan 0.000 0.464 533 L N 2.479 123.697 121.223 -0.008 0.000 2.386 533 L HA 0.395 4.832 4.340 0.161 0.000 0.271 533 L C 0.949 177.759 176.870 -0.100 0.000 0.993 533 L CA -0.979 53.832 54.840 -0.049 0.000 0.819 533 L CB 2.127 44.149 42.059 -0.062 0.000 1.294 533 L HN 0.611 nan 8.230 nan 0.000 0.414 534 G N 1.519 110.251 108.800 -0.112 0.000 2.634 534 G HA2 0.473 4.530 3.960 0.161 0.000 0.255 534 G HA3 0.473 4.530 3.960 0.161 0.000 0.255 534 G C -0.478 174.284 174.900 -0.230 0.000 1.205 534 G CA -0.354 44.647 45.100 -0.166 0.000 0.884 534 G HN 0.292 nan 8.290 nan 0.000 0.549 535 V N 0.459 120.187 119.914 -0.310 0.000 2.472 535 V HA 0.313 4.530 4.120 0.161 0.000 0.290 535 V C 1.108 177.042 176.094 -0.266 0.000 1.037 535 V CA -0.524 61.576 62.300 -0.334 0.000 0.908 535 V CB 1.539 33.030 31.823 -0.554 0.000 0.985 535 V HN 0.970 nan 8.190 nan 0.000 0.454 536 K N 2.378 122.613 120.400 -0.275 0.000 2.102 536 K HA 0.213 4.630 4.320 0.161 0.000 0.206 536 K C 0.062 176.354 176.600 -0.514 0.000 1.031 536 K CA 0.551 56.598 56.287 -0.401 0.000 0.962 536 K CB 0.251 32.506 32.500 -0.409 0.000 0.811 536 K HN 0.863 nan 8.250 nan 0.000 0.453 537 H N -1.388 117.655 119.070 -0.045 0.000 2.949 537 H HA 0.287 4.936 4.556 0.156 0.000 0.356 537 H C -1.180 174.214 175.328 0.111 0.000 1.212 537 H CA -0.928 55.146 56.048 0.043 0.000 1.136 537 H CB 2.195 31.992 29.762 0.058 0.000 1.869 537 H HN 0.146 nan 8.280 nan 0.000 0.556 538 T N -1.103 113.645 114.554 0.322 0.000 2.912 538 T HA 0.604 5.050 4.350 0.161 0.000 0.299 538 T C -0.912 173.960 174.700 0.287 0.000 1.052 538 T CA -0.900 61.385 62.100 0.309 0.000 0.996 538 T CB 1.664 70.720 68.868 0.314 0.000 1.070 538 T HN 0.540 nan 8.240 nan 0.000 0.465 539 T N 3.834 118.575 114.554 0.312 0.000 2.985 539 T HA 0.449 4.895 4.350 0.161 0.000 0.315 539 T C -0.107 174.837 174.700 0.406 0.000 1.001 539 T CA -0.733 61.565 62.100 0.330 0.000 1.016 539 T CB 0.421 69.490 68.868 0.336 0.000 0.993 539 T HN 0.631 nan 8.240 nan 0.000 0.454 540 L N 2.486 123.885 121.223 0.293 0.000 2.375 540 L HA 0.426 4.863 4.340 0.161 0.000 0.271 540 L C 1.131 178.083 176.870 0.136 0.000 1.107 540 L CA -1.153 53.811 54.840 0.206 0.000 0.806 540 L CB 0.407 42.511 42.059 0.075 0.000 1.146 540 L HN 0.610 nan 8.230 nan 0.000 0.447 541 H N 3.497 122.422 119.070 -0.243 0.000 3.115 541 H HA -0.031 4.607 4.556 0.137 0.000 0.324 541 H C -1.774 173.347 175.328 -0.346 0.000 1.007 541 H CA -0.698 54.861 56.048 -0.815 0.000 1.385 541 H CB 1.370 30.716 29.762 -0.693 0.000 1.351 541 H HN 0.361 nan 8.280 nan 0.000 0.592 542 P HA -0.133 nan 4.420 nan 0.000 0.218 542 P C 0.333 177.645 177.300 0.020 0.000 1.148 542 P CA 1.418 64.426 63.100 -0.153 0.000 0.822 542 P CB 0.306 31.868 31.700 -0.230 0.000 0.784 543 Q N -2.034 117.879 119.800 0.187 0.000 2.237 543 Q HA 0.136 4.573 4.340 0.161 0.000 0.252 543 Q C -0.394 175.673 176.000 0.112 0.000 0.877 543 Q CA -0.475 55.412 55.803 0.140 0.000 1.011 543 Q CB -0.873 27.938 28.738 0.122 0.000 1.118 543 Q HN 0.272 nan 8.270 nan 0.000 0.458 544 Y N 1.050 121.360 120.300 0.016 0.000 2.425 544 Y HA 0.212 4.870 4.550 0.181 0.000 0.331 544 Y C -0.392 175.479 175.900 -0.049 0.000 1.157 544 Y CA -0.544 57.542 58.100 -0.023 0.000 1.372 544 Y CB 0.655 39.128 38.460 0.021 0.000 1.253 544 Y HN 0.019 nan 8.280 nan 0.000 0.536 545 D N 8.609 128.620 120.400 -0.648 0.000 2.471 545 D HA 0.249 4.985 4.640 0.161 0.000 0.245 545 D C -2.175 173.513 176.300 -1.021 0.000 1.116 545 D CA -2.191 51.397 54.000 -0.687 0.000 0.853 545 D CB 2.145 42.744 40.800 -0.335 0.000 1.123 545 D HN 0.384 nan 8.370 nan 0.000 0.540 546 P HA -0.041 nan 4.420 nan 0.000 0.230 546 P C 0.630 177.536 177.300 -0.658 0.000 1.158 546 P CA 0.547 63.151 63.100 -0.827 0.000 0.769 546 P CB 0.738 32.139 31.700 -0.498 0.000 0.807 547 N N -0.354 118.053 118.700 -0.489 0.000 2.387 547 N HA -0.023 4.813 4.740 0.161 0.000 0.176 547 N C 1.586 176.919 175.510 -0.296 0.000 1.022 547 N CA 1.776 54.624 53.050 -0.335 0.000 0.883 547 N CB -0.556 37.793 38.487 -0.230 0.000 1.019 547 N HN 0.268 nan 8.380 nan 0.000 0.435 548 T N -2.750 111.628 114.554 -0.292 0.000 3.069 548 T HA 0.221 4.667 4.350 0.161 0.000 0.252 548 T C 0.455 175.077 174.700 -0.131 0.000 1.053 548 T CA -0.371 61.603 62.100 -0.210 0.000 0.964 548 T CB -0.372 68.403 68.868 -0.156 0.000 1.005 548 T HN 0.100 nan 8.240 nan 0.000 0.532 549 F N 1.861 121.658 119.950 -0.255 0.000 3.034 549 F HA -0.210 4.408 4.527 0.151 0.000 0.286 549 F C 0.542 176.400 175.800 0.097 0.000 0.804 549 F CA 0.734 58.690 58.000 -0.073 0.000 1.161 549 F CB -1.992 36.817 39.000 -0.318 0.000 1.317 549 F HN 0.565 nan 8.300 nan 0.000 0.453 550 E N 0.147 120.422 120.200 0.126 0.000 2.313 550 E HA 0.328 4.775 4.350 0.161 0.000 0.272 550 E C 0.571 177.248 176.600 0.128 0.000 1.038 550 E CA -0.402 56.075 56.400 0.129 0.000 0.863 550 E CB 0.505 30.228 29.700 0.039 0.000 1.060 550 E HN 0.239 nan 8.360 nan 0.000 0.402 551 N N 1.825 120.557 118.700 0.054 0.000 2.727 551 N HA -0.185 4.651 4.740 0.161 0.000 0.249 551 N C -0.923 174.667 175.510 0.134 0.000 1.048 551 N CA 1.218 54.206 53.050 -0.102 0.000 0.714 551 N CB -1.079 37.131 38.487 -0.462 0.000 0.959 551 N HN 0.681 nan 8.380 nan 0.000 0.544 552 D N 0.834 121.397 120.400 0.272 0.000 2.801 552 D HA 0.291 5.028 4.640 0.161 0.000 0.232 552 D C -0.555 175.844 176.300 0.166 0.000 1.128 552 D CA -0.077 54.105 54.000 0.303 0.000 1.003 552 D CB 0.107 41.236 40.800 0.548 0.000 1.110 552 D HN 0.135 nan 8.370 nan 0.000 0.477 553 V N 0.591 120.563 119.914 0.098 0.000 2.925 553 V HA 0.898 5.114 4.120 0.161 0.000 0.311 553 V C -1.423 174.806 176.094 0.225 0.000 1.104 553 V CA -0.376 62.035 62.300 0.186 0.000 0.954 553 V CB 1.749 33.746 31.823 0.291 0.000 1.022 553 V HN 0.372 nan 8.190 nan 0.000 0.427 554 A N 5.427 128.420 122.820 0.289 0.000 2.606 554 A HA 0.889 5.306 4.320 0.161 0.000 0.293 554 A C -2.013 175.767 177.584 0.327 0.000 1.082 554 A CA -0.618 51.622 52.037 0.339 0.000 0.685 554 A CB 1.835 20.935 19.000 0.168 0.000 1.284 554 A HN 0.907 nan 8.150 nan 0.000 0.408 555 L N 1.435 122.859 121.223 0.335 0.000 2.349 555 L HA 0.538 4.975 4.340 0.161 0.000 0.278 555 L C -1.001 176.107 176.870 0.397 0.000 0.996 555 L CA -0.934 54.089 54.840 0.305 0.000 0.825 555 L CB 2.000 44.129 42.059 0.117 0.000 1.243 555 L HN 0.451 nan 8.230 nan 0.000 0.412 556 V N 2.651 122.784 119.914 0.365 0.000 2.333 556 V HA 0.205 4.422 4.120 0.161 0.000 0.274 556 V C 0.253 176.425 176.094 0.130 0.000 1.028 556 V CA -0.571 61.896 62.300 0.279 0.000 0.851 556 V CB 1.317 33.305 31.823 0.275 0.000 1.000 556 V HN 0.708 nan 8.190 nan 0.000 0.456 557 E N 4.627 124.776 120.200 -0.084 0.000 2.316 557 E HA 0.363 4.810 4.350 0.161 0.000 0.275 557 E C -0.769 175.598 176.600 -0.388 0.000 1.029 557 E CA -0.467 55.541 56.400 -0.654 0.000 0.871 557 E CB 0.829 30.034 29.700 -0.824 0.000 1.022 557 E HN 0.583 nan 8.360 nan 0.000 0.418 558 L N 4.989 125.965 121.223 -0.411 0.000 2.395 558 L HA 0.083 4.520 4.340 0.161 0.000 0.269 558 L C 1.262 177.974 176.870 -0.263 0.000 1.133 558 L CA -0.429 54.250 54.840 -0.268 0.000 0.812 558 L CB 0.712 42.651 42.059 -0.200 0.000 1.125 558 L HN 0.696 nan 8.230 nan 0.000 0.452 559 L N 1.473 122.567 121.223 -0.215 0.000 2.156 559 L HA -0.012 4.425 4.340 0.161 0.000 0.208 559 L C 0.777 177.562 176.870 -0.143 0.000 1.095 559 L CA 1.371 56.099 54.840 -0.186 0.000 0.770 559 L CB -0.063 41.895 42.059 -0.168 0.000 0.914 559 L HN 0.697 nan 8.230 nan 0.000 0.439 560 E N -1.137 118.988 120.200 -0.126 0.000 2.263 560 E HA 0.356 4.803 4.350 0.161 0.000 0.268 560 E C -1.014 175.537 176.600 -0.082 0.000 0.884 560 E CA -0.561 55.784 56.400 -0.090 0.000 0.766 560 E CB 1.250 30.911 29.700 -0.066 0.000 1.196 560 E HN -0.083 nan 8.360 nan 0.000 0.416 561 S N 3.853 119.512 115.700 -0.069 0.000 2.565 561 S HA 0.326 4.893 4.470 0.161 0.000 0.276 561 S C -1.777 172.809 174.600 -0.023 0.000 1.326 561 S CA -0.877 57.292 58.200 -0.052 0.000 1.045 561 S CB 0.381 63.557 63.200 -0.041 0.000 0.918 561 S HN 0.512 nan 8.310 nan 0.000 0.505 562 P HA 0.202 nan 4.420 nan 0.000 0.274 562 P C -0.933 176.379 177.300 0.020 0.000 1.237 562 P CA -0.487 62.620 63.100 0.011 0.000 0.793 562 P CB 0.420 32.135 31.700 0.025 0.000 0.977 563 V N 3.069 122.999 119.914 0.027 0.000 2.389 563 V HA 0.085 4.302 4.120 0.161 0.000 0.264 563 V C 0.896 177.017 176.094 0.043 0.000 1.049 563 V CA -0.371 61.947 62.300 0.031 0.000 0.932 563 V CB -0.098 31.743 31.823 0.030 0.000 1.011 563 V HN 0.350 nan 8.190 nan 0.000 0.475 564 L N 6.174 127.422 121.223 0.042 0.000 2.456 564 L HA 0.352 4.789 4.340 0.161 0.000 0.272 564 L C 0.413 177.311 176.870 0.046 0.000 1.189 564 L CA 0.345 55.214 54.840 0.049 0.000 0.846 564 L CB 0.434 42.520 42.059 0.045 0.000 1.111 564 L HN 1.037 nan 8.230 nan 0.000 0.475 565 N N 0.711 119.440 118.700 0.049 0.000 3.387 565 N HA 0.299 5.135 4.740 0.161 0.000 0.294 565 N C 0.079 175.585 175.510 -0.006 0.000 1.519 565 N CA -0.191 52.882 53.050 0.039 0.000 0.875 565 N CB 0.745 39.281 38.487 0.081 0.000 1.657 565 N HN 0.299 nan 8.380 nan 0.000 0.527 566 A N -0.763 122.015 122.820 -0.071 0.000 2.019 566 A HA 0.080 4.497 4.320 0.161 0.000 0.219 566 A C 1.013 178.329 177.584 -0.446 0.000 1.164 566 A CA 1.162 53.027 52.037 -0.287 0.000 0.644 566 A CB -1.078 17.661 19.000 -0.434 0.000 0.805 566 A HN 0.523 nan 8.150 nan 0.000 0.449 567 F N -1.608 118.313 119.950 -0.048 0.000 2.731 567 F HA 0.260 4.882 4.527 0.158 0.000 0.298 567 F C 0.064 175.827 175.800 -0.062 0.000 1.106 567 F CA 0.157 58.114 58.000 -0.071 0.000 1.329 567 F CB 0.922 39.893 39.000 -0.048 0.000 1.100 567 F HN -0.124 nan 8.300 nan 0.000 0.592 568 V N 3.094 123.076 119.914 0.113 0.000 2.445 568 V HA 0.395 4.612 4.120 0.161 0.000 0.283 568 V C -0.330 175.810 176.094 0.076 0.000 1.014 568 V CA -0.543 61.808 62.300 0.086 0.000 0.852 568 V CB 1.231 33.110 31.823 0.094 0.000 1.021 568 V HN 0.186 nan 8.190 nan 0.000 0.435 569 M N 4.515 124.172 119.600 0.096 0.000 2.520 569 M HA 0.807 5.384 4.480 0.161 0.000 0.283 569 M C -3.205 173.228 176.300 0.222 0.000 1.237 569 M CA -1.841 53.538 55.300 0.132 0.000 0.885 569 M CB 3.163 35.832 32.600 0.115 0.000 1.727 569 M HN 0.218 nan 8.290 nan 0.000 0.468 570 P HA 0.309 nan 4.420 nan 0.000 0.276 570 P C -1.008 176.375 177.300 0.139 0.000 1.244 570 P CA -0.241 62.964 63.100 0.175 0.000 0.801 570 P CB 1.066 32.826 31.700 0.099 0.000 1.006 571 I N 1.728 122.313 120.570 0.026 0.000 2.532 571 I HA 0.137 4.404 4.170 0.161 0.000 0.292 571 I C -0.201 175.771 176.117 -0.240 0.000 1.014 571 I CA -0.511 60.597 61.300 -0.321 0.000 1.340 571 I CB 0.440 38.094 38.000 -0.577 0.000 1.422 571 I HN 0.380 nan 8.210 nan 0.000 0.528 572 C N 6.944 126.023 119.300 -0.369 0.000 2.601 572 C HA 0.350 4.907 4.460 0.161 0.000 0.409 572 C C 0.476 175.362 174.990 -0.174 0.000 1.293 572 C CA -0.922 57.890 59.018 -0.343 0.000 2.101 572 C CB -0.447 26.836 27.740 -0.762 0.000 2.639 572 C HN 0.581 nan 8.230 nan 0.000 0.592 573 L N 5.317 126.511 121.223 -0.050 0.000 2.461 573 L HA 0.237 4.674 4.340 0.161 0.000 0.272 573 L C -1.694 175.303 176.870 0.213 0.000 1.197 573 L CA -0.924 53.946 54.840 0.050 0.000 0.836 573 L CB 0.259 42.330 42.059 0.020 0.000 1.105 573 L HN 0.465 nan 8.230 nan 0.000 0.477 574 P HA 0.071 nan 4.420 nan 0.000 0.276 574 P C -0.355 177.049 177.300 0.174 0.000 1.230 574 P CA -0.246 62.986 63.100 0.220 0.000 0.776 574 P CB 1.062 32.852 31.700 0.151 0.000 0.888 575 E N 1.835 122.063 120.200 0.047 0.000 2.051 575 E HA 0.029 4.476 4.350 0.161 0.000 0.189 575 E C 1.243 177.878 176.600 0.058 0.000 0.979 575 E CA 1.135 57.553 56.400 0.029 0.000 0.803 575 E CB -0.141 29.508 29.700 -0.085 0.000 0.761 575 E HN 0.656 nan 8.360 nan 0.000 0.451 576 G N 1.028 109.771 108.800 -0.094 0.000 3.176 576 G HA2 0.455 4.512 3.960 0.161 0.000 0.272 576 G HA3 0.455 4.512 3.960 0.161 0.000 0.272 576 G C -2.706 171.762 174.900 -0.721 0.000 1.349 576 G CA -0.921 44.006 45.100 -0.289 0.000 0.953 576 G HN -0.107 nan 8.290 nan 0.000 0.559 577 P HA 0.313 nan 4.420 nan 0.000 0.282 577 P C -1.130 176.098 177.300 -0.119 0.000 1.287 577 P CA -0.393 62.450 63.100 -0.427 0.000 0.792 577 P CB 1.062 32.641 31.700 -0.202 0.000 1.163 578 Q N 0.280 120.117 119.800 0.061 0.000 2.256 578 Q HA 0.271 4.708 4.340 0.161 0.000 0.257 578 Q C -0.351 175.619 176.000 -0.050 0.000 0.936 578 Q CA -0.442 55.359 55.803 -0.004 0.000 0.903 578 Q CB 1.362 30.109 28.738 0.015 0.000 1.263 578 Q HN 0.362 nan 8.270 nan 0.000 0.440 579 Q N 0.695 120.454 119.800 -0.068 0.000 2.340 579 Q HA 0.180 4.617 4.340 0.161 0.000 0.249 579 Q C -0.222 175.733 176.000 -0.075 0.000 0.957 579 Q CA -0.156 55.606 55.803 -0.069 0.000 0.882 579 Q CB 0.678 29.374 28.738 -0.071 0.000 1.235 579 Q HN 0.365 nan 8.270 nan 0.000 0.439 580 E N 0.739 120.896 120.200 -0.071 0.000 2.415 580 E HA 0.181 4.627 4.350 0.161 0.000 0.263 580 E C 0.255 176.809 176.600 -0.077 0.000 0.995 580 E CA 0.794 57.147 56.400 -0.079 0.000 0.915 580 E CB -0.024 29.635 29.700 -0.068 0.000 0.951 580 E HN 0.809 nan 8.360 nan 0.000 0.449 581 G N 2.608 111.356 108.800 -0.088 0.000 2.136 581 G HA2 -0.290 3.767 3.960 0.161 0.000 0.242 581 G HA3 -0.290 3.767 3.960 0.161 0.000 0.242 581 G C 0.217 175.076 174.900 -0.069 0.000 0.989 581 G CA 0.054 45.108 45.100 -0.077 0.000 0.682 581 G HN 0.819 nan 8.290 nan 0.000 0.522 582 A N 0.491 123.266 122.820 -0.075 0.000 2.462 582 A HA 0.680 5.097 4.320 0.161 0.000 0.243 582 A C 0.807 178.355 177.584 -0.060 0.000 1.076 582 A CA 0.262 52.258 52.037 -0.068 0.000 0.773 582 A CB 0.189 19.145 19.000 -0.073 0.000 1.010 582 A HN 0.448 nan 8.150 nan 0.000 0.493 583 M N 3.010 122.583 119.600 -0.044 0.000 2.120 583 M HA 0.335 4.911 4.480 0.161 0.000 0.354 583 M C 0.062 176.358 176.300 -0.007 0.000 1.287 583 M CA -0.236 55.049 55.300 -0.024 0.000 1.103 583 M CB 0.065 32.661 32.600 -0.007 0.000 1.623 583 M HN 0.641 nan 8.290 nan 0.000 0.471 584 V N 2.275 122.181 119.914 -0.012 0.000 3.103 584 V HA 0.757 4.974 4.120 0.161 0.000 0.318 584 V C -0.458 175.660 176.094 0.041 0.000 1.114 584 V CA -0.943 61.362 62.300 0.009 0.000 1.020 584 V CB 2.537 34.318 31.823 -0.070 0.000 1.085 584 V HN 0.699 nan 8.190 nan 0.000 0.446 585 I N 1.684 122.306 120.570 0.087 0.000 2.410 585 I HA 0.492 4.759 4.170 0.161 0.000 0.286 585 I C -0.833 175.319 176.117 0.058 0.000 1.009 585 I CA -0.727 60.627 61.300 0.089 0.000 1.111 585 I CB 1.967 40.058 38.000 0.151 0.000 1.262 585 I HN 0.449 nan 8.210 nan 0.000 0.443 586 V N 5.245 125.181 119.914 0.037 0.000 2.427 586 V HA 0.498 4.715 4.120 0.161 0.000 0.286 586 V C 0.044 176.164 176.094 0.043 0.000 1.034 586 V CA -0.257 62.082 62.300 0.065 0.000 0.893 586 V CB 1.612 33.511 31.823 0.126 0.000 0.982 586 V HN 0.751 nan 8.190 nan 0.000 0.452 587 S N 2.242 117.957 115.700 0.024 0.000 2.568 587 S HA 0.981 5.548 4.470 0.161 0.000 0.293 587 S C 0.108 174.628 174.600 -0.132 0.000 1.089 587 S CA -0.297 57.850 58.200 -0.088 0.000 0.945 587 S CB 2.104 65.225 63.200 -0.132 0.000 1.077 587 S HN 1.305 nan 8.310 nan 0.000 0.485 588 G N 0.252 108.884 108.800 -0.279 0.000 2.356 588 G HA2 0.420 4.477 3.960 0.161 0.000 0.294 588 G HA3 0.420 4.477 3.960 0.161 0.000 0.294 588 G C -1.498 173.229 174.900 -0.288 0.000 1.423 588 G CA -0.700 44.255 45.100 -0.242 0.000 0.806 588 G HN 0.629 nan 8.290 nan 0.000 0.527 589 W N 0.901 122.250 121.300 0.081 0.000 2.846 589 W HA 0.366 5.118 4.660 0.152 0.000 0.391 589 W C 1.073 177.727 176.519 0.225 0.000 1.011 589 W CA -0.017 57.392 57.345 0.108 0.000 1.832 589 W CB 0.957 30.455 29.460 0.062 0.000 1.151 589 W HN 0.828 nan 8.180 nan 0.000 0.582 590 G N 1.485 110.513 108.800 0.381 0.000 2.553 590 G HA2 0.149 4.206 3.960 0.161 0.000 0.278 590 G HA3 0.149 4.206 3.960 0.161 0.000 0.278 590 G C 0.171 175.224 174.900 0.254 0.000 1.349 590 G CA -0.494 44.850 45.100 0.408 0.000 1.037 590 G HN -0.137 nan 8.290 nan 0.000 0.508 591 K N -0.117 120.304 120.400 0.036 0.000 2.336 591 K HA 0.186 4.603 4.320 0.161 0.000 0.262 591 K C 0.542 177.127 176.600 -0.024 0.000 0.992 591 K CA 0.414 56.524 56.287 -0.295 0.000 0.927 591 K CB 0.403 32.742 32.500 -0.268 0.000 0.956 591 K HN 0.698 nan 8.250 nan 0.000 0.495 592 Q N 0.714 120.386 119.800 -0.214 0.000 3.017 592 Q HA 0.349 4.786 4.340 0.161 0.000 0.299 592 Q C -0.579 174.883 176.000 -0.897 0.000 1.046 592 Q CA -0.928 54.604 55.803 -0.452 0.000 0.821 592 Q CB 0.689 29.278 28.738 -0.248 0.000 1.481 592 Q HN 0.476 nan 8.270 nan 0.000 0.494 593 F N 0.539 119.679 119.950 -1.350 0.000 2.518 593 F HA 0.266 4.891 4.527 0.162 0.000 0.359 593 F C 1.215 176.758 175.800 -0.427 0.000 1.118 593 F CA 0.601 57.984 58.000 -1.029 0.000 1.287 593 F CB 0.770 39.380 39.000 -0.649 0.000 1.132 593 F HN 0.681 nan 8.300 nan 0.000 0.587 594 L N 3.500 124.554 121.223 -0.282 0.000 4.937 594 L HA -0.356 4.081 4.340 0.161 0.000 0.422 594 L C 0.671 177.461 176.870 -0.135 0.000 1.059 594 L CA 1.620 56.307 54.840 -0.254 0.000 1.111 594 L CB -2.980 38.895 42.059 -0.307 0.000 2.033 594 L HN 0.887 nan 8.230 nan 0.000 0.708 595 Q N -1.182 118.543 119.800 -0.125 0.000 2.453 595 Q HA -0.193 4.244 4.340 0.161 0.000 0.330 595 Q C 0.563 176.457 176.000 -0.177 0.000 1.417 595 Q CA 1.402 57.123 55.803 -0.137 0.000 0.902 595 Q CB -0.826 27.888 28.738 -0.040 0.000 1.154 595 Q HN 0.961 nan 8.270 nan 0.000 0.395 596 R N -0.337 120.045 120.500 -0.196 0.000 2.691 596 R HA 0.666 5.103 4.340 0.161 0.000 0.259 596 R C -0.240 175.909 176.300 -0.252 0.000 1.048 596 R CA -0.569 55.456 56.100 -0.125 0.000 1.086 596 R CB 0.757 31.032 30.300 -0.042 0.000 1.166 596 R HN 0.020 nan 8.270 nan 0.000 0.526 597 F N 1.619 121.607 119.950 0.064 0.000 2.450 597 F HA 0.369 4.991 4.527 0.159 0.000 0.332 597 F C -1.521 174.333 175.800 0.090 0.000 1.093 597 F CA -2.039 56.016 58.000 0.091 0.000 1.003 597 F CB 1.313 40.377 39.000 0.105 0.000 1.151 597 F HN 0.268 nan 8.300 nan 0.000 0.474 598 P HA 0.161 nan 4.420 nan 0.000 0.276 598 P C -0.207 177.233 177.300 0.234 0.000 1.244 598 P CA -0.254 62.962 63.100 0.193 0.000 0.801 598 P CB 1.094 32.879 31.700 0.140 0.000 1.006 599 E N -0.405 119.914 120.200 0.197 0.000 2.204 599 E HA -0.023 4.424 4.350 0.161 0.000 0.194 599 E C 0.152 176.907 176.600 0.258 0.000 0.989 599 E CA 1.043 57.609 56.400 0.277 0.000 0.824 599 E CB 0.053 29.947 29.700 0.324 0.000 0.756 599 E HN 0.494 nan 8.360 nan 0.000 0.477 600 T N 0.441 115.040 114.554 0.075 0.000 2.916 600 T HA 0.317 4.764 4.350 0.161 0.000 0.292 600 T C -0.659 173.990 174.700 -0.085 0.000 1.055 600 T CA -0.837 61.161 62.100 -0.169 0.000 1.009 600 T CB 1.971 70.593 68.868 -0.410 0.000 1.118 600 T HN -0.066 nan 8.240 nan 0.000 0.497 601 L N 3.027 124.099 121.223 -0.252 0.000 2.578 601 L HA 0.241 4.678 4.340 0.161 0.000 0.279 601 L C -0.386 176.246 176.870 -0.397 0.000 1.227 601 L CA 0.785 55.226 54.840 -0.665 0.000 0.900 601 L CB -0.154 41.430 42.059 -0.792 0.000 1.144 601 L HN 0.503 nan 8.230 nan 0.000 0.496 602 M N 4.706 124.098 119.600 -0.345 0.000 2.644 602 M HA 0.491 5.068 4.480 0.161 0.000 0.316 602 M C -0.479 175.724 176.300 -0.162 0.000 1.200 602 M CA -0.429 54.765 55.300 -0.178 0.000 0.944 602 M CB 1.851 34.400 32.600 -0.085 0.000 1.691 602 M HN 0.741 nan 8.290 nan 0.000 0.471 603 E N 1.588 121.734 120.200 -0.091 0.000 2.356 603 E HA 0.806 5.253 4.350 0.161 0.000 0.275 603 E C -1.371 175.224 176.600 -0.009 0.000 0.904 603 E CA -0.953 55.413 56.400 -0.056 0.000 0.757 603 E CB 2.444 32.104 29.700 -0.066 0.000 1.232 603 E HN 0.669 nan 8.360 nan 0.000 0.442 604 I N -1.828 118.752 120.570 0.016 0.000 2.740 604 I HA 0.597 4.864 4.170 0.161 0.000 0.303 604 I C -0.686 175.451 176.117 0.034 0.000 1.044 604 I CA -1.021 60.298 61.300 0.032 0.000 1.064 604 I CB 2.210 40.241 38.000 0.051 0.000 1.249 604 I HN 0.609 nan 8.210 nan 0.000 0.433 605 E N 5.733 125.954 120.200 0.034 0.000 2.129 605 E HA 0.650 5.097 4.350 0.161 0.000 0.268 605 E C -1.323 175.290 176.600 0.022 0.000 0.900 605 E CA -0.712 55.709 56.400 0.035 0.000 0.755 605 E CB 1.633 31.360 29.700 0.045 0.000 1.117 605 E HN 0.693 nan 8.360 nan 0.000 0.410 606 I N 1.177 121.750 120.570 0.006 0.000 2.865 606 I HA 0.658 4.925 4.170 0.161 0.000 0.302 606 I C -2.738 173.360 176.117 -0.033 0.000 1.140 606 I CA -2.988 58.310 61.300 -0.004 0.000 1.021 606 I CB 2.378 40.384 38.000 0.009 0.000 1.233 606 I HN 0.253 nan 8.210 nan 0.000 0.427 607 P HA 0.357 nan 4.420 nan 0.000 0.278 607 P C -0.485 176.757 177.300 -0.097 0.000 1.238 607 P CA -0.138 62.925 63.100 -0.062 0.000 0.794 607 P CB 1.400 33.067 31.700 -0.056 0.000 0.955 608 I N 1.972 122.473 120.570 -0.114 0.000 2.588 608 I HA 0.067 4.334 4.170 0.161 0.000 0.283 608 I C 0.397 176.410 176.117 -0.174 0.000 1.119 608 I CA -0.344 60.869 61.300 -0.146 0.000 1.419 608 I CB 0.825 38.741 38.000 -0.140 0.000 1.394 608 I HN 0.041 nan 8.210 nan 0.000 0.562 609 V N 5.022 124.798 119.914 -0.230 0.000 2.539 609 V HA 0.112 4.329 4.120 0.161 0.000 0.292 609 V C 0.047 176.006 176.094 -0.225 0.000 1.045 609 V CA -0.791 61.317 62.300 -0.320 0.000 0.945 609 V CB 1.597 33.046 31.823 -0.624 0.000 0.993 609 V HN 0.700 nan 8.190 nan 0.000 0.464 610 D N 1.842 122.133 120.400 -0.182 0.000 2.488 610 D HA -0.084 4.653 4.640 0.161 0.000 0.238 610 D C 1.319 177.580 176.300 -0.066 0.000 1.138 610 D CA 0.455 54.397 54.000 -0.098 0.000 0.873 610 D CB 0.456 41.213 40.800 -0.073 0.000 1.183 610 D HN 0.680 nan 8.370 nan 0.000 0.458 611 H N 2.629 121.634 119.070 -0.110 0.000 2.390 611 H HA -0.174 4.478 4.556 0.159 0.000 0.298 611 H C 1.713 177.022 175.328 -0.030 0.000 1.106 611 H CA 1.714 57.715 56.048 -0.078 0.000 1.297 611 H CB 0.195 29.914 29.762 -0.071 0.000 1.375 611 H HN 0.467 nan 8.280 nan 0.000 0.509 612 S N -0.495 115.235 115.700 0.049 0.000 2.343 612 S HA -0.146 4.421 4.470 0.161 0.000 0.219 612 S C 2.341 176.936 174.600 -0.009 0.000 1.033 612 S CA 2.220 60.435 58.200 0.025 0.000 1.014 612 S CB -0.555 62.667 63.200 0.038 0.000 0.915 612 S HN 0.765 nan 8.310 nan 0.000 0.435 613 T N -1.424 113.118 114.554 -0.020 0.000 3.051 613 T HA -0.061 4.386 4.350 0.161 0.000 0.269 613 T C 2.009 176.733 174.700 0.041 0.000 1.127 613 T CA 1.164 63.265 62.100 0.002 0.000 1.107 613 T CB -1.126 67.732 68.868 -0.017 0.000 0.898 613 T HN 0.482 nan 8.240 nan 0.000 0.517 614 c N 1.180 119.768 118.600 -0.020 0.000 2.466 614 c HA 0.047 4.714 4.570 0.161 0.000 0.278 614 c C 2.872 177.037 174.090 0.126 0.000 1.288 614 c CA 0.769 57.141 56.329 0.071 0.000 1.722 614 c CB -1.079 41.389 42.510 -0.070 0.000 2.017 614 c HN 0.651 nan 8.230 nan 0.000 0.488 615 Q N 0.251 120.051 119.800 0.000 0.000 2.084 615 Q HA -0.182 4.255 4.340 0.161 0.000 0.202 615 Q C 2.207 178.262 176.000 0.091 0.000 0.978 615 Q CA 1.598 57.427 55.803 0.044 0.000 0.844 615 Q CB -0.124 28.606 28.738 -0.013 0.000 0.898 615 Q HN 0.656 nan 8.270 nan 0.000 0.426 616 K N 0.200 120.636 120.400 0.060 0.000 2.211 616 K HA -0.075 4.341 4.320 0.161 0.000 0.203 616 K C 1.989 178.613 176.600 0.040 0.000 1.050 616 K CA 1.002 57.318 56.287 0.048 0.000 0.945 616 K CB -0.056 32.465 32.500 0.034 0.000 0.732 616 K HN 0.135 nan 8.250 nan 0.000 0.451 617 A N 0.213 123.061 122.820 0.047 0.000 1.929 617 A HA -0.095 4.322 4.320 0.161 0.000 0.216 617 A C 1.428 178.926 177.584 -0.144 0.000 1.176 617 A CA 0.950 52.950 52.037 -0.062 0.000 0.628 617 A CB -0.404 18.553 19.000 -0.071 0.000 0.816 617 A HN 0.296 nan 8.150 nan 0.000 0.444 618 Y N -0.605 119.713 120.300 0.029 0.000 2.461 618 Y HA 0.436 5.085 4.550 0.164 0.000 0.277 618 Y C 0.971 176.896 175.900 0.041 0.000 1.182 618 Y CA 0.352 58.483 58.100 0.050 0.000 1.276 618 Y CB 0.204 38.736 38.460 0.119 0.000 1.087 618 Y HN 0.292 nan 8.280 nan 0.000 0.519 619 A N 0.024 122.922 122.820 0.130 0.000 2.409 619 A HA 0.445 4.862 4.320 0.161 0.000 0.300 619 A C -1.752 175.850 177.584 0.030 0.000 1.273 619 A CA -1.526 50.557 52.037 0.077 0.000 0.774 619 A CB 0.340 19.381 19.000 0.068 0.000 1.144 619 A HN 0.093 nan 8.150 nan 0.000 0.472 620 P HA -0.269 nan 4.420 nan 0.000 0.250 620 P C 0.774 178.102 177.300 0.047 0.000 0.775 620 P CA 1.280 64.391 63.100 0.019 0.000 1.105 620 P CB 0.201 31.902 31.700 0.002 0.000 0.784 621 L N -1.916 119.356 121.223 0.082 0.000 3.014 621 L HA 0.194 4.631 4.340 0.161 0.000 0.263 621 L C 0.156 177.071 176.870 0.076 0.000 1.207 621 L CA -0.157 54.734 54.840 0.085 0.000 1.017 621 L CB -0.076 42.077 42.059 0.157 0.000 1.360 621 L HN 0.097 nan 8.230 nan 0.000 0.560 622 K N 1.774 122.208 120.400 0.056 0.000 3.602 622 K HA -0.215 4.202 4.320 0.161 0.000 0.274 622 K C -0.473 176.140 176.600 0.022 0.000 0.864 622 K CA 0.945 57.252 56.287 0.034 0.000 0.682 622 K CB -1.012 31.495 32.500 0.010 0.000 1.576 622 K HN 0.340 nan 8.250 nan 0.000 0.447 623 K N 0.719 121.156 120.400 0.062 0.000 2.507 623 K HA 0.331 4.748 4.320 0.161 0.000 0.252 623 K C -0.200 176.428 176.600 0.047 0.000 0.943 623 K CA -0.470 55.815 56.287 -0.004 0.000 0.808 623 K CB 1.691 34.177 32.500 -0.025 0.000 1.142 623 K HN 0.202 nan 8.250 nan 0.000 0.426 624 K N 1.478 121.876 120.400 -0.005 0.000 2.205 624 K HA 0.402 4.819 4.320 0.161 0.000 0.279 624 K C -0.293 176.373 176.600 0.109 0.000 1.027 624 K CA -0.526 55.789 56.287 0.047 0.000 0.932 624 K CB 1.117 33.630 32.500 0.021 0.000 1.032 624 K HN 0.364 nan 8.250 nan 0.000 0.466 625 V N 3.812 123.789 119.914 0.105 0.000 2.313 625 V HA 0.342 4.559 4.120 0.161 0.000 0.278 625 V C 0.710 176.875 176.094 0.118 0.000 1.017 625 V CA -0.453 61.905 62.300 0.096 0.000 0.823 625 V CB 0.723 32.497 31.823 -0.082 0.000 1.010 625 V HN 1.061 nan 8.190 nan 0.000 0.443 626 T N 2.013 116.682 114.554 0.191 0.000 2.862 626 T HA 0.377 4.824 4.350 0.161 0.000 0.276 626 T C 1.251 176.087 174.700 0.227 0.000 0.974 626 T CA -0.601 61.612 62.100 0.187 0.000 0.966 626 T CB 1.188 70.109 68.868 0.088 0.000 1.072 626 T HN 0.471 nan 8.240 nan 0.000 0.538 627 R N 0.840 121.350 120.500 0.018 0.000 2.117 627 R HA -0.110 4.327 4.340 0.161 0.000 0.243 627 R C 1.922 178.037 176.300 -0.308 0.000 1.143 627 R CA 1.880 57.846 56.100 -0.224 0.000 0.968 627 R CB -0.436 29.760 30.300 -0.174 0.000 0.863 627 R HN 0.843 nan 8.270 nan 0.000 0.444 628 D N -0.129 120.036 120.400 -0.392 0.000 2.378 628 D HA -0.098 4.639 4.640 0.161 0.000 0.227 628 D C 0.314 176.666 176.300 0.087 0.000 1.012 628 D CA 0.527 54.330 54.000 -0.329 0.000 0.905 628 D CB 0.146 40.805 40.800 -0.234 0.000 0.895 628 D HN 0.214 nan 8.370 nan 0.000 0.532 629 M N 0.763 120.451 119.600 0.148 0.000 2.528 629 M HA 0.477 5.054 4.480 0.161 0.000 0.321 629 M C -0.671 175.701 176.300 0.120 0.000 1.153 629 M CA -0.920 54.490 55.300 0.184 0.000 0.951 629 M CB 3.293 36.004 32.600 0.185 0.000 1.705 629 M HN -0.134 nan 8.290 nan 0.000 0.451 630 I N 0.792 121.389 120.570 0.045 0.000 2.689 630 I HA 0.585 4.852 4.170 0.161 0.000 0.299 630 I C -1.439 174.680 176.117 0.003 0.000 1.059 630 I CA -0.485 60.757 61.300 -0.098 0.000 1.055 630 I CB 1.619 39.411 38.000 -0.346 0.000 1.243 630 I HN 0.765 nan 8.210 nan 0.000 0.425 631 c N 6.010 124.579 118.600 -0.053 0.000 2.411 631 c HA 0.968 5.635 4.570 0.161 0.000 0.330 631 c C 0.248 174.307 174.090 -0.051 0.000 1.224 631 c CA -0.288 56.031 56.329 -0.016 0.000 1.770 631 c CB 0.566 43.025 42.510 -0.085 0.000 2.297 631 c HN 0.844 nan 8.230 nan 0.000 0.507 632 A N 1.824 124.679 122.820 0.058 0.000 2.569 632 A HA 1.038 5.455 4.320 0.161 0.000 0.290 632 A C -0.219 177.425 177.584 0.101 0.000 1.136 632 A CA 0.257 52.288 52.037 -0.009 0.000 0.710 632 A CB 1.222 20.138 19.000 -0.140 0.000 1.303 632 A HN 2.502 nan 8.150 nan 0.000 0.413 633 G N -0.438 108.399 108.800 0.060 0.000 2.541 633 G HA2 0.267 4.324 3.960 0.161 0.000 0.686 633 G HA3 0.267 4.324 3.960 0.161 0.000 0.686 633 G C -0.956 174.034 174.900 0.150 0.000 1.286 633 G CA -0.235 44.940 45.100 0.124 0.000 0.894 633 G HN 0.901 nan 8.290 nan 0.000 0.575 634 E N -0.426 119.869 120.200 0.159 0.000 2.249 634 E HA 0.456 4.903 4.350 0.161 0.000 0.263 634 E C 1.140 177.873 176.600 0.222 0.000 0.950 634 E CA -0.881 55.617 56.400 0.165 0.000 0.827 634 E CB 2.086 31.828 29.700 0.069 0.000 1.220 634 E HN 0.511 nan 8.360 nan 0.000 0.411 635 K N 1.450 121.987 120.400 0.228 0.000 2.032 635 K HA -0.248 4.169 4.320 0.161 0.000 0.209 635 K C 2.118 178.695 176.600 -0.039 0.000 1.048 635 K CA 2.026 58.369 56.287 0.093 0.000 0.927 635 K CB -0.167 32.391 32.500 0.097 0.000 0.712 635 K HN 0.641 nan 8.250 nan 0.000 0.441 636 E N 0.531 120.726 120.200 -0.008 0.000 2.171 636 E HA -0.087 4.360 4.350 0.161 0.000 0.197 636 E C 1.049 177.616 176.600 -0.056 0.000 0.997 636 E CA 1.760 58.143 56.400 -0.029 0.000 0.810 636 E CB -1.044 28.651 29.700 -0.009 0.000 0.738 636 E HN 0.718 nan 8.360 nan 0.000 0.467 637 G N -2.976 105.793 108.800 -0.052 0.000 2.472 637 G HA2 0.322 4.379 3.960 0.161 0.000 0.205 637 G HA3 0.322 4.379 3.960 0.161 0.000 0.205 637 G C 1.299 176.168 174.900 -0.052 0.000 1.270 637 G CA 1.039 46.091 45.100 -0.080 0.000 0.974 637 G HN 1.898 nan 8.290 nan 0.000 0.542 638 G N -0.581 108.172 108.800 -0.079 0.000 5.064 638 G HA2 -0.183 3.874 3.960 0.161 0.000 0.277 638 G HA3 -0.183 3.874 3.960 0.161 0.000 0.277 638 G C 0.460 175.361 174.900 0.001 0.000 1.580 638 G CA 1.058 46.129 45.100 -0.048 0.000 1.109 638 G HN 1.403 nan 8.290 nan 0.000 0.695 639 K N 2.168 122.581 120.400 0.023 0.000 2.338 639 K HA 0.517 4.934 4.320 0.161 0.000 0.290 639 K C -0.867 175.763 176.600 0.050 0.000 1.069 639 K CA 0.319 56.639 56.287 0.054 0.000 0.941 639 K CB 0.943 33.472 32.500 0.048 0.000 1.023 639 K HN 0.452 nan 8.250 nan 0.000 0.477 640 D N 0.853 121.292 120.400 0.065 0.000 2.653 640 D HA 0.401 5.138 4.640 0.161 0.000 0.258 640 D C -1.418 174.911 176.300 0.047 0.000 1.252 640 D CA -0.486 53.528 54.000 0.023 0.000 0.777 640 D CB 1.397 42.131 40.800 -0.109 0.000 1.339 640 D HN 0.404 nan 8.370 nan 0.000 0.422 641 A N 0.268 123.104 122.820 0.027 0.000 2.272 641 A HA 0.737 5.154 4.320 0.161 0.000 0.275 641 A C -0.037 177.521 177.584 -0.044 0.000 1.096 641 A CA -0.209 51.848 52.037 0.033 0.000 0.822 641 A CB 0.742 19.758 19.000 0.026 0.000 1.088 641 A HN 0.671 nan 8.150 nan 0.000 0.495 642 c N -1.876 116.742 118.600 0.029 0.000 3.258 642 c HA 0.721 5.387 4.570 0.161 0.000 0.376 642 c C 0.414 174.564 174.090 0.100 0.000 1.869 642 c CA 0.141 56.481 56.329 0.018 0.000 1.189 642 c CB 0.614 43.184 42.510 0.098 0.000 2.230 642 c HN 1.536 nan 8.230 nan 0.000 0.432 643 A N 0.557 123.452 122.820 0.124 0.000 2.548 643 A HA 0.440 4.857 4.320 0.161 0.000 0.247 643 A C 1.380 179.121 177.584 0.262 0.000 1.067 643 A CA 1.388 53.536 52.037 0.186 0.000 0.757 643 A CB -0.974 18.138 19.000 0.186 0.000 0.996 643 A HN 2.652 nan 8.150 nan 0.000 0.504 644 G N 1.925 110.891 108.800 0.276 0.000 2.213 644 G HA2 -0.214 3.843 3.960 0.161 0.000 0.236 644 G HA3 -0.214 3.843 3.960 0.161 0.000 0.236 644 G C 0.440 175.490 174.900 0.250 0.000 0.991 644 G CA 0.585 45.869 45.100 0.305 0.000 0.629 644 G HN 0.683 nan 8.290 nan 0.000 0.517 645 D N 0.954 121.478 120.400 0.207 0.000 2.350 645 D HA 0.219 4.956 4.640 0.161 0.000 0.213 645 D C 1.247 177.629 176.300 0.137 0.000 1.031 645 D CA 0.555 54.653 54.000 0.163 0.000 0.861 645 D CB 0.201 41.080 40.800 0.132 0.000 0.926 645 D HN 0.330 nan 8.370 nan 0.000 0.520 646 S N -0.231 115.560 115.700 0.151 0.000 2.593 646 S HA 0.246 4.813 4.470 0.161 0.000 0.300 646 S C 1.565 176.202 174.600 0.062 0.000 1.267 646 S CA 0.916 59.195 58.200 0.130 0.000 1.065 646 S CB 0.648 63.950 63.200 0.170 0.000 0.807 646 S HN 0.497 nan 8.310 nan 0.000 0.499 647 G N 2.618 111.459 108.800 0.069 0.000 2.205 647 G HA2 -0.208 3.849 3.960 0.161 0.000 0.261 647 G HA3 -0.208 3.849 3.960 0.161 0.000 0.261 647 G C 0.453 175.427 174.900 0.123 0.000 0.980 647 G CA -0.022 45.124 45.100 0.076 0.000 0.632 647 G HN 1.151 nan 8.290 nan 0.000 0.533 648 G N 0.849 109.730 108.800 0.134 0.000 2.614 648 G HA2 0.505 4.562 3.960 0.161 0.000 0.239 648 G HA3 0.505 4.562 3.960 0.161 0.000 0.239 648 G C -1.691 173.314 174.900 0.175 0.000 1.240 648 G CA -0.048 45.138 45.100 0.143 0.000 0.842 648 G HN 0.344 nan 8.290 nan 0.000 0.584 649 P HA 0.177 nan 4.420 nan 0.000 0.280 649 P C -0.571 176.819 177.300 0.151 0.000 1.244 649 P CA -0.247 62.957 63.100 0.174 0.000 0.784 649 P CB 1.278 33.112 31.700 0.223 0.000 0.913 650 M N 4.778 124.447 119.600 0.115 0.000 2.072 650 M HA 0.371 4.948 4.480 0.161 0.000 0.331 650 M C -0.875 175.453 176.300 0.046 0.000 1.004 650 M CA -0.792 54.519 55.300 0.017 0.000 0.952 650 M CB 0.980 33.480 32.600 -0.167 0.000 1.511 650 M HN 0.210 nan 8.290 nan 0.000 0.422 651 V N 2.003 121.974 119.914 0.094 0.000 3.001 651 V HA 0.965 5.182 4.120 0.161 0.000 0.314 651 V C -0.502 175.730 176.094 0.230 0.000 1.099 651 V CA -0.349 62.042 62.300 0.152 0.000 0.989 651 V CB 1.799 33.719 31.823 0.162 0.000 1.040 651 V HN 0.887 nan 8.190 nan 0.000 0.434 652 T N 0.666 115.350 114.554 0.217 0.000 2.865 652 T HA 0.741 5.188 4.350 0.161 0.000 0.294 652 T C -0.992 173.625 174.700 -0.138 0.000 1.119 652 T CA -0.708 61.451 62.100 0.098 0.000 1.007 652 T CB 1.680 70.537 68.868 -0.018 0.000 1.225 652 T HN 1.174 nan 8.240 nan 0.000 0.515 653 L N 1.752 122.646 121.223 -0.548 0.000 2.312 653 L HA 0.593 5.030 4.340 0.161 0.000 0.281 653 L C -0.065 176.551 176.870 -0.424 0.000 1.070 653 L CA -0.406 53.879 54.840 -0.925 0.000 0.805 653 L CB 0.713 42.090 42.059 -1.138 0.000 1.174 653 L HN 0.910 nan 8.230 nan 0.000 0.434 654 N N 2.725 121.244 118.700 -0.302 0.000 2.487 654 N HA 0.563 5.399 4.740 0.161 0.000 0.292 654 N C -0.993 174.408 175.510 -0.180 0.000 1.108 654 N CA -0.686 52.234 53.050 -0.217 0.000 0.956 654 N CB 0.688 39.076 38.487 -0.166 0.000 1.176 654 N HN 0.473 nan 8.380 nan 0.000 0.484 655 R N 1.004 121.413 120.500 -0.151 0.000 2.771 655 R HA 0.283 4.719 4.340 0.161 0.000 0.274 655 R C -0.532 175.717 176.300 -0.084 0.000 0.987 655 R CA -0.508 55.529 56.100 -0.106 0.000 0.908 655 R CB 1.048 31.285 30.300 -0.104 0.000 1.213 655 R HN 0.743 nan 8.270 nan 0.000 0.468 656 E N 1.738 121.903 120.200 -0.058 0.000 2.320 656 E HA 0.037 4.484 4.350 0.161 0.000 0.189 656 E C 1.087 177.671 176.600 -0.028 0.000 1.100 656 E CA 0.203 56.577 56.400 -0.043 0.000 1.009 656 E CB -0.521 29.161 29.700 -0.031 0.000 1.145 656 E HN 0.439 nan 8.360 nan 0.000 0.454 657 R N -0.837 119.649 120.500 -0.025 0.000 2.115 657 R HA 0.130 4.567 4.340 0.161 0.000 0.226 657 R C 1.905 178.212 176.300 0.011 0.000 1.100 657 R CA 0.623 56.728 56.100 0.010 0.000 0.980 657 R CB 0.146 30.478 30.300 0.053 0.000 0.875 657 R HN 0.600 nan 8.270 nan 0.000 0.445 658 G N 1.369 110.153 108.800 -0.026 0.000 2.160 658 G HA2 -0.316 3.741 3.960 0.161 0.000 0.251 658 G HA3 -0.316 3.741 3.960 0.161 0.000 0.251 658 G C -0.152 174.737 174.900 -0.018 0.000 1.008 658 G CA 0.189 45.268 45.100 -0.034 0.000 0.724 658 G HN 0.356 nan 8.290 nan 0.000 0.514 659 Q N -1.374 118.423 119.800 -0.004 0.000 2.245 659 Q HA 0.536 4.973 4.340 0.161 0.000 0.256 659 Q C -0.536 175.424 176.000 -0.067 0.000 0.942 659 Q CA -0.803 55.014 55.803 0.024 0.000 0.896 659 Q CB 1.089 29.858 28.738 0.052 0.000 1.272 659 Q HN 0.360 nan 8.270 nan 0.000 0.442 660 W N 1.804 123.008 121.300 -0.160 0.000 2.417 660 W HA 0.398 5.150 4.660 0.152 0.000 0.317 660 W C -0.823 175.400 176.519 -0.494 0.000 1.121 660 W CA -0.131 57.085 57.345 -0.215 0.000 1.208 660 W CB 0.760 30.006 29.460 -0.357 0.000 1.253 660 W HN 0.500 nan 8.180 nan 0.000 0.533 661 Y N 2.959 123.222 120.300 -0.062 0.000 2.425 661 Y HA 0.415 5.059 4.550 0.156 0.000 0.344 661 Y C -0.326 175.519 175.900 -0.093 0.000 0.969 661 Y CA -1.434 56.605 58.100 -0.100 0.000 1.052 661 Y CB 1.549 39.963 38.460 -0.077 0.000 1.215 661 Y HN 0.101 nan 8.280 nan 0.000 0.451 662 L N 3.758 124.984 121.223 0.005 0.000 2.313 662 L HA 0.289 4.726 4.340 0.161 0.000 0.282 662 L C -0.057 176.869 176.870 0.093 0.000 1.092 662 L CA 0.401 55.248 54.840 0.011 0.000 0.831 662 L CB 0.774 42.821 42.059 -0.020 0.000 1.159 662 L HN 0.726 nan 8.230 nan 0.000 0.442 663 V N 4.249 124.224 119.914 0.101 0.000 2.795 663 V HA 0.490 4.706 4.120 0.161 0.000 0.243 663 V C 1.004 177.217 176.094 0.198 0.000 1.069 663 V CA 0.819 63.205 62.300 0.142 0.000 1.089 663 V CB -0.120 31.759 31.823 0.094 0.000 0.756 663 V HN 0.896 nan 8.190 nan 0.000 0.471 664 G N -0.316 108.575 108.800 0.153 0.000 2.623 664 G HA2 0.556 4.613 3.960 0.161 0.000 0.290 664 G HA3 0.556 4.613 3.960 0.161 0.000 0.290 664 G C -0.962 174.079 174.900 0.235 0.000 1.437 664 G CA 0.149 45.381 45.100 0.220 0.000 0.798 664 G HN 0.124 nan 8.290 nan 0.000 0.488 665 T N -1.953 112.776 114.554 0.291 0.000 2.888 665 T HA 0.619 5.066 4.350 0.161 0.000 0.284 665 T C -0.023 174.878 174.700 0.336 0.000 1.017 665 T CA -0.677 61.592 62.100 0.282 0.000 1.022 665 T CB 1.805 70.803 68.868 0.216 0.000 1.013 665 T HN 0.596 nan 8.240 nan 0.000 0.465 666 V N 3.000 123.078 119.914 0.274 0.000 2.540 666 V HA 0.195 4.412 4.120 0.161 0.000 0.297 666 V C 1.172 177.302 176.094 0.060 0.000 1.024 666 V CA 0.509 62.834 62.300 0.043 0.000 1.105 666 V CB 0.643 32.499 31.823 0.055 0.000 0.938 666 V HN 1.181 nan 8.190 nan 0.000 0.482 667 S N 5.072 120.738 115.700 -0.056 0.000 3.142 667 S HA 0.348 4.915 4.470 0.161 0.000 0.223 667 S C -0.192 174.463 174.600 0.092 0.000 0.939 667 S CA -0.048 58.273 58.200 0.202 0.000 0.826 667 S CB 0.537 63.916 63.200 0.299 0.000 0.823 667 S HN 0.856 nan 8.310 nan 0.000 0.612 668 W N -0.040 121.044 121.300 -0.360 0.000 3.066 668 W HA 0.653 5.404 4.660 0.152 0.000 0.330 668 W C -0.861 175.440 176.519 -0.365 0.000 1.253 668 W CA -0.821 56.227 57.345 -0.495 0.000 1.187 668 W CB 0.434 29.370 29.460 -0.872 0.000 1.434 668 W HN 0.512 nan 8.180 nan 0.000 0.572 669 G N 1.020 109.770 108.800 -0.083 0.000 2.752 669 G HA2 0.249 4.306 3.960 0.161 0.000 0.298 669 G HA3 0.249 4.306 3.960 0.161 0.000 0.298 669 G C -0.701 174.240 174.900 0.069 0.000 1.434 669 G CA -0.395 44.658 45.100 -0.077 0.000 1.004 669 G HN 0.424 nan 8.290 nan 0.000 0.560 670 D N 0.647 121.163 120.400 0.194 0.000 2.127 670 D HA -0.049 4.688 4.640 0.161 0.000 0.206 670 D C 0.213 176.520 176.300 0.011 0.000 0.989 670 D CA 1.380 55.471 54.000 0.152 0.000 0.877 670 D CB 0.249 41.173 40.800 0.207 0.000 1.042 670 D HN 0.391 nan 8.370 nan 0.000 0.455 671 D N -1.096 119.274 120.400 -0.051 0.000 2.185 671 D HA 0.258 4.995 4.640 0.161 0.000 0.247 671 D C -0.572 175.583 176.300 -0.242 0.000 1.027 671 D CA -0.535 53.394 54.000 -0.119 0.000 0.861 671 D CB 1.491 42.233 40.800 -0.097 0.000 1.202 671 D HN 0.141 nan 8.370 nan 0.000 0.453 672 c N 1.486 119.845 118.600 -0.402 0.000 2.627 672 c HA 0.566 5.232 4.570 0.161 0.000 0.404 672 c C 1.362 174.928 174.090 -0.874 0.000 1.340 672 c CA -0.439 55.421 56.329 -0.782 0.000 1.758 672 c CB -0.701 40.993 42.510 -1.360 0.000 2.501 672 c HN 0.835 nan 8.230 nan 0.000 0.588 673 G N 3.938 112.382 108.800 -0.593 0.000 2.415 673 G HA2 -0.189 3.868 3.960 0.161 0.000 0.283 673 G HA3 -0.189 3.868 3.960 0.161 0.000 0.283 673 G C -0.608 174.120 174.900 -0.287 0.000 1.014 673 G CA -0.133 44.745 45.100 -0.370 0.000 1.323 673 G HN 0.832 nan 8.290 nan 0.000 0.502 674 K N 0.030 120.292 120.400 -0.231 0.000 2.525 674 K HA 0.693 5.110 4.320 0.161 0.000 0.254 674 K C 0.453 176.937 176.600 -0.194 0.000 0.934 674 K CA -0.418 55.760 56.287 -0.182 0.000 0.802 674 K CB 1.760 34.164 32.500 -0.159 0.000 1.295 674 K HN 0.620 nan 8.250 nan 0.000 0.433 675 K N 0.937 121.239 120.400 -0.163 0.000 2.234 675 K HA 0.031 4.447 4.320 0.161 0.000 0.251 675 K C 0.163 176.608 176.600 -0.259 0.000 1.011 675 K CA 0.626 56.806 56.287 -0.180 0.000 0.889 675 K CB -0.273 32.155 32.500 -0.120 0.000 1.011 675 K HN 0.853 nan 8.250 nan 0.000 0.505 676 D N -0.006 120.210 120.400 -0.307 0.000 2.708 676 D HA -0.142 4.594 4.640 0.161 0.000 0.236 676 D C -0.327 175.609 176.300 -0.607 0.000 1.146 676 D CA 1.378 55.141 54.000 -0.394 0.000 0.662 676 D CB -0.521 40.136 40.800 -0.238 0.000 1.059 676 D HN 0.523 nan 8.370 nan 0.000 0.428 677 R N 0.329 120.319 120.500 -0.850 0.000 2.560 677 R HA 0.275 4.712 4.340 0.161 0.000 0.267 677 R C -1.700 174.130 176.300 -0.783 0.000 1.150 677 R CA -0.391 55.206 56.100 -0.838 0.000 0.997 677 R CB 0.877 30.872 30.300 -0.509 0.000 1.250 677 R HN -0.015 nan 8.270 nan 0.000 0.433 678 Y N 0.131 120.296 120.300 -0.226 0.000 2.509 678 Y HA 0.551 5.197 4.550 0.160 0.000 0.341 678 Y C 1.237 177.113 175.900 -0.040 0.000 1.038 678 Y CA -1.036 57.014 58.100 -0.083 0.000 1.089 678 Y CB 1.953 40.380 38.460 -0.055 0.000 1.241 678 Y HN 0.706 nan 8.280 nan 0.000 0.468 679 G N 0.967 109.835 108.800 0.112 0.000 2.403 679 G HA2 0.441 4.498 3.960 0.161 0.000 0.259 679 G HA3 0.441 4.498 3.960 0.161 0.000 0.259 679 G C -1.077 173.715 174.900 -0.180 0.000 1.244 679 G CA -0.345 44.705 45.100 -0.083 0.000 0.849 679 G HN 0.415 nan 8.290 nan 0.000 0.532 680 V N 2.763 122.288 119.914 -0.649 0.000 2.417 680 V HA 0.433 4.650 4.120 0.161 0.000 0.291 680 V C -0.925 174.763 176.094 -0.677 0.000 1.024 680 V CA -0.729 61.135 62.300 -0.727 0.000 0.861 680 V CB 0.748 31.616 31.823 -1.593 0.000 0.985 680 V HN 0.632 nan 8.190 nan 0.000 0.436 681 Y N 1.265 121.447 120.300 -0.197 0.000 2.485 681 Y HA 0.495 5.133 4.550 0.147 0.000 0.345 681 Y C 0.685 176.625 175.900 0.066 0.000 0.998 681 Y CA -0.806 57.275 58.100 -0.031 0.000 1.059 681 Y CB 2.055 40.519 38.460 0.006 0.000 1.234 681 Y HN 0.546 nan 8.280 nan 0.000 0.461 682 S N 1.997 117.868 115.700 0.284 0.000 2.488 682 S HA 0.074 4.641 4.470 0.161 0.000 0.278 682 S C -0.868 173.937 174.600 0.341 0.000 1.259 682 S CA -0.343 58.029 58.200 0.285 0.000 1.061 682 S CB -0.315 63.044 63.200 0.265 0.000 0.910 682 S HN 0.465 nan 8.310 nan 0.000 0.491 683 Y N 6.545 126.941 120.300 0.160 0.000 2.584 683 Y HA 0.240 4.887 4.550 0.163 0.000 0.351 683 Y C 0.837 176.858 175.900 0.203 0.000 1.030 683 Y CA -0.842 57.355 58.100 0.161 0.000 1.332 683 Y CB -0.202 38.334 38.460 0.126 0.000 1.148 683 Y HN 0.714 nan 8.280 nan 0.000 0.528 684 I N 4.314 124.999 120.570 0.191 0.000 2.500 684 I HA -0.250 4.016 4.170 0.161 0.000 0.252 684 I C 2.472 178.571 176.117 -0.030 0.000 1.142 684 I CA 0.647 62.012 61.300 0.108 0.000 1.451 684 I CB -0.327 37.754 38.000 0.136 0.000 1.093 684 I HN 0.709 nan 8.210 nan 0.000 0.430 685 H N 0.203 119.066 119.070 -0.345 0.000 2.387 685 H HA -0.284 4.368 4.556 0.159 0.000 0.299 685 H C 2.187 177.332 175.328 -0.304 0.000 1.099 685 H CA 2.171 57.991 56.048 -0.379 0.000 1.315 685 H CB 0.011 29.437 29.762 -0.561 0.000 1.380 685 H HN 0.413 nan 8.280 nan 0.000 0.513 686 H N 0.497 119.314 119.070 -0.422 0.000 2.353 686 H HA -0.042 4.605 4.556 0.151 0.000 0.300 686 H C 1.093 176.373 175.328 -0.080 0.000 1.090 686 H CA 1.805 57.741 56.048 -0.187 0.000 1.327 686 H CB 0.199 29.946 29.762 -0.026 0.000 1.383 686 H HN 0.234 nan 8.280 nan 0.000 0.508 687 N N 0.342 119.082 118.700 0.066 0.000 2.321 687 N HA -0.008 4.829 4.740 0.161 0.000 0.242 687 N C 1.108 176.703 175.510 0.142 0.000 1.141 687 N CA 0.019 53.174 53.050 0.174 0.000 0.864 687 N CB 0.312 39.026 38.487 0.379 0.000 1.100 687 N HN 0.425 nan 8.380 nan 0.000 0.510 688 K N 1.005 121.378 120.400 -0.045 0.000 2.063 688 K HA -0.153 4.263 4.320 0.161 0.000 0.208 688 K C 0.522 177.084 176.600 -0.063 0.000 1.048 688 K CA 1.458 57.697 56.287 -0.079 0.000 0.928 688 K CB 0.281 32.658 32.500 -0.204 0.000 0.713 688 K HN -0.031 nan 8.250 nan 0.000 0.442 689 D N -0.171 120.192 120.400 -0.062 0.000 2.097 689 D HA -0.194 4.543 4.640 0.161 0.000 0.195 689 D C 1.439 177.742 176.300 0.005 0.000 0.989 689 D CA 1.080 55.055 54.000 -0.043 0.000 0.827 689 D CB -0.448 40.327 40.800 -0.041 0.000 0.966 689 D HN 0.425 nan 8.370 nan 0.000 0.456 690 W N 1.501 122.746 121.300 -0.093 0.000 2.358 690 W HA -0.072 4.641 4.660 0.088 0.000 0.303 690 W C 2.012 178.457 176.519 -0.124 0.000 1.208 690 W CA 1.025 58.305 57.345 -0.108 0.000 1.274 690 W CB -0.429 28.963 29.460 -0.114 0.000 1.138 690 W HN -0.113 nan 8.180 nan 0.000 0.515 691 I N 0.548 120.984 120.570 -0.224 0.000 2.226 691 I HA -0.349 3.918 4.170 0.161 0.000 0.245 691 I C 2.504 178.329 176.117 -0.486 0.000 1.100 691 I CA 1.654 62.662 61.300 -0.486 0.000 1.374 691 I CB -0.685 37.203 38.000 -0.188 0.000 1.057 691 I HN 0.095 nan 8.210 nan 0.000 0.413 692 Q N 0.133 119.752 119.800 -0.302 0.000 2.119 692 Q HA -0.140 4.297 4.340 0.161 0.000 0.201 692 Q C 2.378 178.204 176.000 -0.291 0.000 0.972 692 Q CA 1.080 56.725 55.803 -0.263 0.000 0.847 692 Q CB -0.037 28.605 28.738 -0.160 0.000 0.903 692 Q HN 0.437 nan 8.270 nan 0.000 0.433 693 R N -0.274 120.052 120.500 -0.289 0.000 2.075 693 R HA -0.085 4.352 4.340 0.161 0.000 0.232 693 R C 2.218 178.312 176.300 -0.343 0.000 1.126 693 R CA 1.159 57.109 56.100 -0.250 0.000 0.963 693 R CB -0.058 30.145 30.300 -0.161 0.000 0.858 693 R HN 0.105 nan 8.270 nan 0.000 0.435 694 V N -0.221 119.348 119.914 -0.575 0.000 2.407 694 V HA -0.145 4.072 4.120 0.161 0.000 0.245 694 V C 1.963 177.596 176.094 -0.769 0.000 1.041 694 V CA 1.895 63.815 62.300 -0.633 0.000 1.040 694 V CB -0.126 31.151 31.823 -0.911 0.000 0.671 694 V HN 0.354 nan 8.190 nan 0.000 0.455 695 T N -0.754 113.230 114.554 -0.950 0.000 2.939 695 T HA 0.211 4.658 4.350 0.161 0.000 0.254 695 T C 1.449 175.818 174.700 -0.552 0.000 1.041 695 T CA 1.084 62.423 62.100 -1.269 0.000 1.142 695 T CB -0.041 68.121 68.868 -1.177 0.000 0.874 695 T HN 0.744 nan 8.240 nan 0.000 0.452 696 G N 1.653 110.238 108.800 -0.360 0.000 2.198 696 G HA2 -0.209 3.848 3.960 0.161 0.000 0.257 696 G HA3 -0.209 3.848 3.960 0.161 0.000 0.257 696 G C 0.110 174.931 174.900 -0.132 0.000 1.042 696 G CA 0.054 45.048 45.100 -0.177 0.000 0.791 696 G HN 0.529 nan 8.290 nan 0.000 0.502 697 V N -0.240 119.566 119.914 -0.180 0.000 2.644 697 V HA 0.923 5.140 4.120 0.161 0.000 0.295 697 V C 0.786 176.834 176.094 -0.078 0.000 1.053 697 V CA 0.447 62.686 62.300 -0.103 0.000 0.987 697 V CB 1.358 33.115 31.823 -0.112 0.000 1.006 697 V HN 1.159 nan 8.190 nan 0.000 0.472 698 R N 2.482 122.957 120.500 -0.041 0.000 2.698 698 R HA 0.638 5.075 4.340 0.161 0.000 0.275 698 R C -0.437 175.853 176.300 -0.016 0.000 1.001 698 R CA -0.837 55.245 56.100 -0.028 0.000 0.896 698 R CB 0.742 31.029 30.300 -0.021 0.000 1.218 698 R HN 0.751 nan 8.270 nan 0.000 0.462 699 N N 0.000 118.695 118.700 -0.008 0.000 1.763 699 N HA 0.000 4.837 4.740 0.161 0.000 0.220 699 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 699 N CB 0.000 38.498 38.487 0.019 0.000 1.341 699 N HN 0.000 nan 8.380 nan 0.000 0.667