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 3d4q_1_B DATA FIRST_RESID 448 DATA SEQUENCE DDWEIPDGQI TVGQRIGSGS FGTVYKGKWH GDVAVKMLNV TAPTPQQLQA DATA SEQUENCE FKNEVGVLRK TRHVNILLFM GYSTKPQLAI VTQWCEGSSL YHHLHIIETK DATA SEQUENCE FEMIKLIDIA RQTAQGMDYL HAKSIIHRDL KSNNIFLHED LTVKIGDFGL DATA SEQUENCE ATVXXXXXXX XXXXXLSGSI LWMAPEVIRM QDKNPYSFQS DVYAFGIVLY DATA SEQUENCE ELMTGQLPYS NINNRDQIIF MVGRGYLSPD LSKVRSNCPK AMKRLMAECL DATA SEQUENCE KKKRDERPLF PQILASIELL ARSLPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 448 D HA 0.000 nan 4.640 nan 0.000 0.175 448 D C 0.000 175.847 176.300 -0.754 0.000 2.045 448 D CA 0.000 53.754 54.000 -0.411 0.000 0.868 448 D CB 0.000 40.658 40.800 -0.237 0.000 0.688 449 D N -0.449 119.658 120.400 -0.488 0.000 2.405 449 D HA -0.120 4.520 4.640 0.000 0.000 0.232 449 D C 0.273 176.150 176.300 -0.705 0.000 1.240 449 D CA 0.672 54.391 54.000 -0.468 0.000 0.881 449 D CB 0.232 40.943 40.800 -0.147 0.000 1.222 449 D HN 0.317 nan 8.370 nan 0.000 0.482 450 W N 0.206 121.530 121.300 0.040 0.000 2.966 450 W HA 0.194 4.854 4.660 -0.000 0.000 0.406 450 W C 0.627 176.828 176.519 -0.529 0.000 1.027 450 W CA -0.634 56.657 57.345 -0.091 0.000 1.930 450 W CB 0.048 29.600 29.460 0.153 0.000 1.144 450 W HN 0.310 nan 8.180 nan 0.000 0.626 451 E N 1.606 121.486 120.200 -0.534 0.000 2.354 451 E HA 0.283 4.633 4.350 0.000 0.000 0.269 451 E C -0.323 176.040 176.600 -0.395 0.000 1.036 451 E CA -0.087 55.831 56.400 -0.805 0.000 0.876 451 E CB 0.697 30.131 29.700 -0.444 0.000 1.009 451 E HN 0.065 nan 8.360 nan 0.000 0.416 452 I N 5.952 126.291 120.570 -0.386 0.000 2.378 452 I HA 0.294 4.464 4.170 0.000 0.000 0.291 452 I C -2.148 173.890 176.117 -0.132 0.000 0.992 452 I CA -2.604 58.541 61.300 -0.258 0.000 1.154 452 I CB 1.653 39.325 38.000 -0.548 0.000 1.315 452 I HN 0.422 nan 8.210 nan 0.000 0.448 453 P HA 0.030 nan 4.420 nan 0.000 0.268 453 P C -0.587 176.710 177.300 -0.006 0.000 1.204 453 P CA -0.195 62.902 63.100 -0.005 0.000 0.768 453 P CB 0.428 32.146 31.700 0.032 0.000 0.842 454 D N 1.810 122.203 120.400 -0.012 0.000 2.449 454 D HA 0.155 4.795 4.640 0.000 0.000 0.236 454 D C 1.502 177.801 176.300 -0.002 0.000 1.149 454 D CA 1.952 55.943 54.000 -0.016 0.000 0.878 454 D CB 0.170 40.961 40.800 -0.015 0.000 1.198 454 D HN 0.653 nan 8.370 nan 0.000 0.446 455 G N 2.661 111.458 108.800 -0.005 0.000 2.254 455 G HA2 -0.279 3.681 3.960 0.000 0.000 0.225 455 G HA3 -0.279 3.681 3.960 0.000 0.000 0.225 455 G C 1.039 175.955 174.900 0.026 0.000 1.003 455 G CA 0.588 45.691 45.100 0.004 0.000 0.622 455 G HN 0.552 nan 8.290 nan 0.000 0.507 456 Q N 0.181 120.014 119.800 0.056 0.000 2.123 456 Q HA 0.261 4.601 4.340 0.000 0.000 0.196 456 Q C 1.731 177.855 176.000 0.207 0.000 0.958 456 Q CA 1.084 56.978 55.803 0.152 0.000 0.841 456 Q CB 0.174 29.093 28.738 0.301 0.000 0.915 456 Q HN 0.827 nan 8.270 nan 0.000 0.455 457 I N 0.437 121.054 120.570 0.079 0.000 2.474 457 I HA 0.234 4.404 4.170 0.000 0.000 0.287 457 I C -0.626 175.504 176.117 0.022 0.000 1.048 457 I CA -0.019 61.316 61.300 0.058 0.000 1.383 457 I CB 1.051 38.992 38.000 -0.098 0.000 1.412 457 I HN -0.210 nan 8.210 nan 0.000 0.531 458 T N 5.936 120.509 114.554 0.030 0.000 2.772 458 T HA 0.450 4.800 4.350 0.000 0.000 0.288 458 T C 0.001 174.681 174.700 -0.034 0.000 0.994 458 T CA -0.427 61.666 62.100 -0.011 0.000 0.951 458 T CB 1.609 70.471 68.868 -0.010 0.000 0.933 458 T HN 0.436 nan 8.240 nan 0.000 0.447 459 V N 3.353 123.221 119.914 -0.077 0.000 2.439 459 V HA 0.712 4.832 4.120 0.000 0.000 0.282 459 V C 0.897 176.936 176.094 -0.091 0.000 1.039 459 V CA -0.207 62.022 62.300 -0.120 0.000 0.913 459 V CB 1.322 32.974 31.823 -0.284 0.000 0.983 459 V HN 1.041 nan 8.190 nan 0.000 0.460 460 G N 2.392 111.177 108.800 -0.025 0.000 3.341 460 G HA2 0.232 4.193 3.960 0.000 0.000 0.177 460 G HA3 0.232 4.193 3.960 0.000 0.000 0.177 460 G C -0.158 174.806 174.900 0.106 0.000 1.236 460 G CA -0.436 44.667 45.100 0.004 0.000 0.888 460 G HN 0.468 nan 8.290 nan 0.000 0.644 461 Q N 0.965 120.810 119.800 0.076 0.000 2.549 461 Q HA -0.076 4.265 4.340 0.000 0.000 0.347 461 Q C 0.486 176.623 176.000 0.229 0.000 1.081 461 Q CA 0.445 56.314 55.803 0.110 0.000 1.093 461 Q CB 0.338 29.095 28.738 0.031 0.000 1.067 461 Q HN 0.423 nan 8.270 nan 0.000 0.398 462 R N 3.943 124.566 120.500 0.205 0.000 2.347 462 R HA 0.094 4.434 4.340 0.000 0.000 0.304 462 R C 0.983 177.241 176.300 -0.071 0.000 1.072 462 R CA 0.120 56.161 56.100 -0.097 0.000 0.980 462 R CB 0.114 30.365 30.300 -0.082 0.000 0.986 462 R HN 0.714 nan 8.270 nan 0.000 0.448 463 I N 0.685 121.193 120.570 -0.104 0.000 4.227 463 I HA 0.482 4.652 4.170 0.000 0.000 0.334 463 I C 0.568 176.680 176.117 -0.008 0.000 1.341 463 I CA 0.002 61.308 61.300 0.010 0.000 1.123 463 I CB 1.042 39.122 38.000 0.133 0.000 1.097 463 I HN 0.776 nan 8.210 nan 0.000 0.399 464 G N 0.663 109.416 108.800 -0.078 0.000 2.373 464 G HA2 0.225 4.185 3.960 0.000 0.000 0.250 464 G HA3 0.225 4.185 3.960 0.000 0.000 0.250 464 G C -1.342 173.520 174.900 -0.063 0.000 1.304 464 G CA -0.146 44.925 45.100 -0.048 0.000 0.948 464 G HN 0.101 nan 8.290 nan 0.000 0.474 465 S N -1.116 114.571 115.700 -0.021 0.000 2.718 465 S HA 0.927 5.397 4.470 0.000 0.000 0.300 465 S C 0.267 174.876 174.600 0.016 0.000 1.117 465 S CA 0.156 58.349 58.200 -0.012 0.000 1.002 465 S CB 1.526 64.715 63.200 -0.018 0.000 1.092 465 S HN 1.871 nan 8.310 nan 0.000 0.542 466 G N 0.432 109.247 108.800 0.024 0.000 2.623 466 G HA2 0.507 4.467 3.960 0.000 0.000 0.290 466 G HA3 0.507 4.467 3.960 0.000 0.000 0.290 466 G C -0.862 174.053 174.900 0.025 0.000 1.437 466 G CA -0.711 44.416 45.100 0.045 0.000 0.798 466 G HN 0.872 nan 8.290 nan 0.000 0.488 467 S N -0.691 115.019 115.700 0.016 0.000 2.563 467 S HA 0.259 4.729 4.470 0.000 0.000 0.294 467 S C 0.462 175.125 174.600 0.106 0.000 1.279 467 S CA 0.590 58.739 58.200 -0.084 0.000 1.069 467 S CB -0.341 62.833 63.200 -0.044 0.000 0.828 467 S HN 1.432 nan 8.310 nan 0.000 0.497 468 F N 0.832 120.803 119.950 0.036 0.000 3.084 468 F HA -0.132 4.395 4.527 0.000 0.000 0.286 468 F C 1.124 176.960 175.800 0.060 0.000 0.855 468 F CA 0.943 58.971 58.000 0.046 0.000 1.091 468 F CB -1.778 37.254 39.000 0.053 0.000 1.177 468 F HN 1.254 nan 8.300 nan 0.000 0.542 469 G N -1.249 107.657 108.800 0.176 0.000 2.323 469 G HA2 0.492 4.453 3.960 0.000 0.000 0.291 469 G HA3 0.492 4.453 3.960 0.000 0.000 0.291 469 G C -1.227 173.729 174.900 0.094 0.000 1.278 469 G CA -0.176 45.017 45.100 0.154 0.000 0.860 469 G HN 0.016 nan 8.290 nan 0.000 0.504 470 T N 0.072 114.684 114.554 0.097 0.000 2.829 470 T HA 0.619 4.969 4.350 0.000 0.000 0.280 470 T C -0.351 174.301 174.700 -0.081 0.000 0.999 470 T CA -0.378 61.707 62.100 -0.024 0.000 0.983 470 T CB 1.839 70.686 68.868 -0.035 0.000 0.968 470 T HN 0.615 nan 8.240 nan 0.000 0.446 471 V N 3.716 123.511 119.914 -0.199 0.000 2.427 471 V HA 0.472 4.592 4.120 0.000 0.000 0.286 471 V C -1.084 174.808 176.094 -0.336 0.000 1.034 471 V CA -0.753 61.480 62.300 -0.113 0.000 0.893 471 V CB 0.477 32.310 31.823 0.016 0.000 0.982 471 V HN 0.781 nan 8.190 nan 0.000 0.452 472 Y N 2.365 122.732 120.300 0.113 0.000 2.509 472 Y HA 0.515 5.065 4.550 0.000 0.000 0.341 472 Y C 0.311 176.275 175.900 0.106 0.000 1.038 472 Y CA -0.981 57.172 58.100 0.088 0.000 1.089 472 Y CB 1.516 40.004 38.460 0.048 0.000 1.241 472 Y HN 0.495 nan 8.280 nan 0.000 0.468 473 K N 0.972 121.459 120.400 0.145 0.000 2.237 473 K HA 0.647 4.967 4.320 0.000 0.000 0.270 473 K C -0.146 176.409 176.600 -0.075 0.000 1.015 473 K CA -0.082 56.107 56.287 -0.164 0.000 0.949 473 K CB 0.464 32.584 32.500 -0.634 0.000 0.976 473 K HN 0.943 nan 8.250 nan 0.000 0.472 474 G N 2.132 110.870 108.800 -0.104 0.000 2.687 474 G HA2 0.398 4.358 3.960 0.000 0.000 0.291 474 G HA3 0.398 4.358 3.960 0.000 0.000 0.291 474 G C -1.653 173.229 174.900 -0.030 0.000 1.420 474 G CA -0.743 44.339 45.100 -0.030 0.000 0.796 474 G HN 0.453 nan 8.290 nan 0.000 0.485 475 K N -0.277 120.135 120.400 0.019 0.000 2.463 475 K HA 0.382 4.702 4.320 0.000 0.000 0.255 475 K C -2.134 174.559 176.600 0.156 0.000 0.942 475 K CA -0.497 55.813 56.287 0.040 0.000 0.814 475 K CB 2.970 35.461 32.500 -0.016 0.000 1.122 475 K HN 0.529 nan 8.250 nan 0.000 0.425 476 W N 4.039 125.300 121.300 -0.065 0.000 3.097 476 W HA 0.169 4.829 4.660 0.000 0.000 0.325 476 W C -0.444 176.052 176.519 -0.040 0.000 1.056 476 W CA -0.100 57.180 57.345 -0.109 0.000 1.254 476 W CB 0.314 29.745 29.460 -0.049 0.000 1.202 476 W HN 0.733 nan 8.180 nan 0.000 0.400 477 H N 2.960 121.776 119.070 -0.423 0.000 2.692 477 H HA -0.105 4.451 4.556 0.000 0.000 0.316 477 H C 0.691 175.926 175.328 -0.156 0.000 1.176 477 H CA 2.230 58.037 56.048 -0.402 0.000 1.142 477 H CB -1.199 28.151 29.762 -0.687 0.000 1.475 477 H HN 1.266 nan 8.280 nan 0.000 0.423 478 G N -0.336 108.453 108.800 -0.018 0.000 2.498 478 G HA2 -0.131 3.829 3.960 0.000 0.000 0.651 478 G HA3 -0.131 3.829 3.960 0.000 0.000 0.651 478 G C -0.965 173.964 174.900 0.048 0.000 1.284 478 G CA -0.412 44.702 45.100 0.023 0.000 0.950 478 G HN 0.219 nan 8.290 nan 0.000 0.511 479 D N 0.483 120.908 120.400 0.041 0.000 2.487 479 D HA 0.381 5.021 4.640 0.000 0.000 0.243 479 D C 1.009 177.404 176.300 0.158 0.000 1.154 479 D CA 1.204 55.214 54.000 0.017 0.000 0.876 479 D CB 1.238 42.017 40.800 -0.035 0.000 1.161 479 D HN 1.272 nan 8.370 nan 0.000 0.478 480 V N -1.152 118.853 119.914 0.151 0.000 3.040 480 V HA 0.873 4.993 4.120 0.000 0.000 0.312 480 V C -0.349 175.946 176.094 0.335 0.000 1.115 480 V CA -1.314 61.140 62.300 0.257 0.000 0.998 480 V CB 1.798 33.756 31.823 0.224 0.000 1.042 480 V HN 0.514 nan 8.190 nan 0.000 0.433 481 A N 1.879 124.937 122.820 0.395 0.000 2.309 481 A HA 0.843 5.163 4.320 0.000 0.000 0.298 481 A C -0.424 177.296 177.584 0.226 0.000 1.165 481 A CA -0.583 51.685 52.037 0.385 0.000 0.821 481 A CB 1.078 20.239 19.000 0.269 0.000 1.102 481 A HN 1.443 nan 8.150 nan 0.000 0.500 482 V N 2.347 122.401 119.914 0.233 0.000 2.487 482 V HA 0.433 4.553 4.120 0.000 0.000 0.298 482 V C -0.014 176.233 176.094 0.255 0.000 1.028 482 V CA -0.756 61.669 62.300 0.209 0.000 0.860 482 V CB 1.522 33.454 31.823 0.181 0.000 0.991 482 V HN 0.922 nan 8.190 nan 0.000 0.427 483 K N 4.295 124.827 120.400 0.221 0.000 2.235 483 K HA 0.706 5.027 4.320 0.000 0.000 0.266 483 K C -0.953 175.797 176.600 0.250 0.000 0.980 483 K CA -0.563 55.860 56.287 0.226 0.000 0.849 483 K CB 1.247 33.860 32.500 0.188 0.000 1.098 483 K HN 0.684 nan 8.250 nan 0.000 0.445 484 M N 4.830 124.595 119.600 0.275 0.000 2.268 484 M HA 0.282 4.762 4.480 0.000 0.000 0.344 484 M C -0.129 176.289 176.300 0.198 0.000 1.106 484 M CA -0.551 54.888 55.300 0.232 0.000 1.010 484 M CB 1.413 34.157 32.600 0.241 0.000 1.649 484 M HN 0.447 nan 8.290 nan 0.000 0.443 485 L N 4.175 125.492 121.223 0.156 0.000 2.984 485 L HA 0.346 4.686 4.340 0.000 0.000 0.246 485 L C -0.337 176.584 176.870 0.086 0.000 1.268 485 L CA 0.021 54.950 54.840 0.147 0.000 1.054 485 L CB -1.379 40.777 42.059 0.162 0.000 1.393 485 L HN 0.784 nan 8.230 nan 0.000 0.532 486 N N -0.192 118.555 118.700 0.078 0.000 2.591 486 N HA 0.612 5.353 4.740 0.000 0.000 0.263 486 N C -0.985 174.552 175.510 0.045 0.000 1.308 486 N CA -0.418 52.652 53.050 0.033 0.000 0.837 486 N CB 3.202 41.690 38.487 0.001 0.000 1.548 486 N HN -0.153 nan 8.380 nan 0.000 0.493 487 V N -4.185 115.743 119.914 0.024 0.000 3.285 487 V HA 0.552 4.672 4.120 0.000 0.000 0.293 487 V C 1.111 177.208 176.094 0.005 0.000 1.563 487 V CA -0.250 62.060 62.300 0.017 0.000 1.058 487 V CB 0.571 32.412 31.823 0.031 0.000 1.142 487 V HN 1.192 nan 8.190 nan 0.000 0.470 488 T N -3.433 111.122 114.554 0.001 0.000 11.028 488 T HA -0.078 4.272 4.350 0.000 0.000 0.411 488 T C 0.974 175.669 174.700 -0.008 0.000 1.501 488 T CA 2.059 64.158 62.100 -0.001 0.000 2.469 488 T CB -1.828 67.044 68.868 0.007 0.000 2.866 488 T HN 3.278 nan 8.240 nan 0.000 1.020 489 A N 0.090 122.901 122.820 -0.014 0.000 1.621 489 A HA 0.510 4.830 4.320 0.000 0.000 0.299 489 A C -3.062 174.507 177.584 -0.026 0.000 0.673 489 A CA -0.661 51.361 52.037 -0.024 0.000 0.504 489 A CB -0.307 18.682 19.000 -0.019 0.000 1.366 489 A HN 0.588 nan 8.150 nan 0.000 0.349 490 P HA 0.398 nan 4.420 nan 0.000 0.276 490 P C 0.446 177.728 177.300 -0.030 0.000 1.235 490 P CA 0.452 63.525 63.100 -0.045 0.000 0.772 490 P CB 0.403 32.050 31.700 -0.088 0.000 0.871 491 T N 5.351 119.897 114.554 -0.015 0.000 2.854 491 T HA 0.009 4.359 4.350 0.000 0.000 0.336 491 T C -0.960 173.727 174.700 -0.022 0.000 1.095 491 T CA -0.361 61.734 62.100 -0.008 0.000 1.118 491 T CB -0.523 68.350 68.868 0.007 0.000 1.025 491 T HN 0.442 nan 8.240 nan 0.000 0.549 492 P HA -0.098 nan 4.420 nan 0.000 0.223 492 P C 1.381 178.661 177.300 -0.032 0.000 1.151 492 P CA 0.778 63.864 63.100 -0.024 0.000 0.787 492 P CB 0.274 31.965 31.700 -0.015 0.000 0.788 493 Q N 1.501 121.288 119.800 -0.023 0.000 1.975 493 Q HA -0.221 4.119 4.340 0.000 0.000 0.205 493 Q C 2.451 178.391 176.000 -0.101 0.000 0.990 493 Q CA 2.236 58.020 55.803 -0.033 0.000 0.845 493 Q CB -1.034 27.716 28.738 0.020 0.000 0.913 493 Q HN 0.286 nan 8.270 nan 0.000 0.420 494 Q N -0.394 119.362 119.800 -0.073 0.000 2.084 494 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 494 Q C 2.045 177.987 176.000 -0.096 0.000 0.978 494 Q CA 0.997 56.738 55.803 -0.105 0.000 0.844 494 Q CB -0.309 28.414 28.738 -0.026 0.000 0.898 494 Q HN 0.309 nan 8.270 nan 0.000 0.426 495 L N 1.287 122.467 121.223 -0.072 0.000 2.021 495 L HA -0.264 4.076 4.340 0.000 0.000 0.215 495 L C 2.387 179.251 176.870 -0.011 0.000 1.074 495 L CA 1.969 56.781 54.840 -0.046 0.000 0.760 495 L CB -0.872 41.158 42.059 -0.048 0.000 0.889 495 L HN 0.338 nan 8.230 nan 0.000 0.433 496 Q N -0.635 119.122 119.800 -0.071 0.000 2.079 496 Q HA -0.065 4.275 4.340 0.000 0.000 0.200 496 Q C 2.182 178.088 176.000 -0.157 0.000 0.974 496 Q CA 1.988 57.735 55.803 -0.092 0.000 0.840 496 Q CB -0.314 28.367 28.738 -0.095 0.000 0.898 496 Q HN 0.497 nan 8.270 nan 0.000 0.430 497 A N -0.311 122.333 122.820 -0.295 0.000 1.877 497 A HA -0.163 4.157 4.320 0.000 0.000 0.216 497 A C 2.064 179.495 177.584 -0.255 0.000 1.186 497 A CA 1.453 53.184 52.037 -0.510 0.000 0.620 497 A CB -1.022 17.202 19.000 -1.294 0.000 0.822 497 A HN 0.507 nan 8.150 nan 0.000 0.443 498 F N 0.427 120.213 119.950 -0.273 0.000 2.102 498 F HA -0.133 4.394 4.527 0.000 0.000 0.298 498 F C 2.109 177.791 175.800 -0.196 0.000 1.105 498 F CA 2.082 59.974 58.000 -0.180 0.000 1.239 498 F CB -0.012 38.910 39.000 -0.130 0.000 0.991 498 F HN -0.022 nan 8.300 nan 0.000 0.474 499 K N 0.817 121.181 120.400 -0.061 0.000 2.097 499 K HA -0.211 4.109 4.320 0.000 0.000 0.206 499 K C 1.833 178.277 176.600 -0.260 0.000 1.049 499 K CA 1.552 57.725 56.287 -0.190 0.000 0.933 499 K CB -1.120 31.354 32.500 -0.042 0.000 0.717 499 K HN 0.434 nan 8.250 nan 0.000 0.442 500 N N 1.163 119.741 118.700 -0.203 0.000 2.120 500 N HA -0.185 4.556 4.740 0.000 0.000 0.188 500 N C 1.753 177.128 175.510 -0.224 0.000 1.024 500 N CA 1.744 54.685 53.050 -0.182 0.000 0.852 500 N CB 0.022 38.426 38.487 -0.139 0.000 1.003 500 N HN 0.328 nan 8.380 nan 0.000 0.424 501 E N -0.494 119.551 120.200 -0.259 0.000 2.072 501 E HA -0.096 4.254 4.350 0.000 0.000 0.190 501 E C 1.764 178.106 176.600 -0.430 0.000 0.982 501 E CA 0.926 57.176 56.400 -0.251 0.000 0.803 501 E CB 0.025 29.624 29.700 -0.168 0.000 0.755 501 E HN 0.208 nan 8.360 nan 0.000 0.453 502 V N 0.833 120.385 119.914 -0.603 0.000 2.490 502 V HA -0.201 3.920 4.120 0.000 0.000 0.250 502 V C 2.339 178.065 176.094 -0.614 0.000 1.061 502 V CA 1.845 63.682 62.300 -0.772 0.000 1.064 502 V CB -0.784 30.498 31.823 -0.903 0.000 0.670 502 V HN 0.510 nan 8.190 nan 0.000 0.461 503 G N -0.506 108.039 108.800 -0.425 0.000 2.422 503 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 503 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 503 G C 1.631 176.366 174.900 -0.276 0.000 1.146 503 G CA 1.216 46.143 45.100 -0.288 0.000 0.769 503 G HN 0.405 nan 8.290 nan 0.000 0.547 504 V N 0.670 120.406 119.914 -0.296 0.000 2.346 504 V HA -0.006 4.115 4.120 0.000 0.000 0.244 504 V C 2.867 178.712 176.094 -0.416 0.000 1.037 504 V CA 1.015 63.154 62.300 -0.268 0.000 1.029 504 V CB -0.351 31.370 31.823 -0.170 0.000 0.663 504 V HN 0.314 nan 8.190 nan 0.000 0.454 505 L N 0.614 121.480 121.223 -0.594 0.000 2.042 505 L HA -0.212 4.128 4.340 0.000 0.000 0.210 505 L C 2.580 179.114 176.870 -0.559 0.000 1.076 505 L CA 2.042 56.443 54.840 -0.731 0.000 0.749 505 L CB -0.525 40.934 42.059 -1.000 0.000 0.893 505 L HN 0.463 nan 8.230 nan 0.000 0.432 506 R N -0.137 120.026 120.500 -0.561 0.000 2.328 506 R HA -0.056 4.284 4.340 0.000 0.000 0.200 506 R C 1.393 177.614 176.300 -0.132 0.000 0.983 506 R CA 0.577 56.507 56.100 -0.283 0.000 1.062 506 R CB -0.257 29.949 30.300 -0.157 0.000 0.956 506 R HN 0.218 nan 8.270 nan 0.000 0.479 507 K N 0.748 121.051 120.400 -0.162 0.000 2.358 507 K HA 0.049 4.369 4.320 0.000 0.000 0.197 507 K C -0.213 176.373 176.600 -0.023 0.000 1.025 507 K CA 0.404 56.644 56.287 -0.079 0.000 1.104 507 K CB 1.148 33.590 32.500 -0.097 0.000 0.855 507 K HN 0.312 nan 8.250 nan 0.000 0.531 508 T N -0.819 113.706 114.554 -0.047 0.000 2.771 508 T HA 0.488 4.838 4.350 0.000 0.000 0.281 508 T C -0.319 174.412 174.700 0.052 0.000 0.982 508 T CA -0.907 61.250 62.100 0.096 0.000 0.978 508 T CB 1.463 70.288 68.868 -0.072 0.000 0.930 508 T HN -0.040 nan 8.240 nan 0.000 0.447 509 R N 2.518 123.073 120.500 0.092 0.000 2.713 509 R HA 0.372 4.713 4.340 0.000 0.000 0.282 509 R C -1.410 174.757 176.300 -0.221 0.000 1.472 509 R CA -0.726 55.344 56.100 -0.050 0.000 1.060 509 R CB 0.846 31.148 30.300 0.003 0.000 1.237 509 R HN 0.823 nan 8.270 nan 0.000 0.484 510 H N 1.715 120.553 119.070 -0.386 0.000 3.153 510 H HA -0.012 4.544 4.556 0.000 0.000 0.323 510 H C 0.696 175.850 175.328 -0.290 0.000 1.096 510 H CA -0.308 55.431 56.048 -0.516 0.000 1.385 510 H CB 1.632 30.681 29.762 -1.189 0.000 2.027 510 H HN 0.279 nan 8.280 nan 0.000 0.499 511 V N 2.079 121.713 119.914 -0.466 0.000 2.636 511 V HA -0.210 3.910 4.120 0.000 0.000 0.258 511 V C 0.848 176.958 176.094 0.026 0.000 1.092 511 V CA 2.395 64.586 62.300 -0.180 0.000 1.110 511 V CB -0.578 31.127 31.823 -0.196 0.000 0.685 511 V HN 0.611 nan 8.190 nan 0.000 0.481 512 N N -0.157 118.712 118.700 0.282 0.000 2.236 512 N HA 0.305 5.045 4.740 0.000 0.000 0.196 512 N C -0.152 175.435 175.510 0.128 0.000 1.114 512 N CA -0.214 52.947 53.050 0.184 0.000 0.859 512 N CB 0.438 39.025 38.487 0.167 0.000 0.982 512 N HN 0.361 nan 8.380 nan 0.000 0.493 513 I N 1.893 122.538 120.570 0.125 0.000 2.321 513 I HA 0.169 4.339 4.170 0.000 0.000 0.291 513 I C 0.175 176.349 176.117 0.095 0.000 0.998 513 I CA -1.277 60.108 61.300 0.141 0.000 1.227 513 I CB 0.557 38.617 38.000 0.099 0.000 1.368 513 I HN 0.044 nan 8.210 nan 0.000 0.466 514 L N 7.058 128.369 121.223 0.148 0.000 2.653 514 L HA -0.098 4.243 4.340 0.000 0.000 0.288 514 L C -0.102 176.780 176.870 0.021 0.000 1.243 514 L CA 0.369 55.252 54.840 0.071 0.000 0.906 514 L CB 0.094 42.218 42.059 0.107 0.000 1.154 514 L HN 0.534 nan 8.230 nan 0.000 0.498 515 L N 6.833 128.040 121.223 -0.027 0.000 2.315 515 L HA 0.285 4.625 4.340 0.000 0.000 0.283 515 L C -0.533 176.334 176.870 -0.006 0.000 1.089 515 L CA 0.140 54.958 54.840 -0.037 0.000 0.833 515 L CB 0.173 42.189 42.059 -0.073 0.000 1.170 515 L HN 0.557 nan 8.230 nan 0.000 0.442 516 F N 5.973 125.820 119.950 -0.171 0.000 2.495 516 F HA 0.254 4.781 4.527 0.000 0.000 0.365 516 F C 0.719 176.393 175.800 -0.210 0.000 1.090 516 F CA 0.113 57.998 58.000 -0.192 0.000 1.235 516 F CB 0.863 39.696 39.000 -0.278 0.000 1.119 516 F HN 0.685 nan 8.300 nan 0.000 0.562 517 M N 3.748 122.835 119.600 -0.855 0.000 2.470 517 M HA 0.361 4.841 4.480 0.000 0.000 0.262 517 M C 0.507 176.341 176.300 -0.777 0.000 1.211 517 M CA 0.487 55.440 55.300 -0.577 0.000 1.125 517 M CB 0.850 33.399 32.600 -0.084 0.000 1.480 517 M HN 0.801 nan 8.290 nan 0.000 0.541 518 G N 0.034 108.097 108.800 -1.229 0.000 2.321 518 G HA2 0.323 4.283 3.960 0.000 0.000 0.298 518 G HA3 0.323 4.283 3.960 0.000 0.000 0.298 518 G C -2.296 172.550 174.900 -0.090 0.000 1.385 518 G CA -0.877 43.835 45.100 -0.646 0.000 0.856 518 G HN 0.216 nan 8.290 nan 0.000 0.584 519 Y N -1.469 118.872 120.300 0.068 0.000 2.576 519 Y HA 0.890 5.440 4.550 0.000 0.000 0.346 519 Y C -0.234 175.733 175.900 0.111 0.000 1.018 519 Y CA -1.232 56.974 58.100 0.176 0.000 1.050 519 Y CB 2.012 40.650 38.460 0.298 0.000 1.280 519 Y HN 0.869 nan 8.280 nan 0.000 0.474 520 S N 0.082 115.972 115.700 0.317 0.000 2.521 520 S HA 0.475 4.945 4.470 0.000 0.000 0.295 520 S C 0.204 174.926 174.600 0.203 0.000 1.098 520 S CA 0.014 58.304 58.200 0.151 0.000 0.999 520 S CB 1.206 64.405 63.200 -0.003 0.000 1.034 520 S HN 1.000 nan 8.310 nan 0.000 0.483 521 T N 1.985 116.614 114.554 0.125 0.000 3.015 521 T HA 0.309 4.659 4.350 0.000 0.000 0.250 521 T C 1.274 175.944 174.700 -0.051 0.000 1.057 521 T CA 0.016 62.099 62.100 -0.028 0.000 1.066 521 T CB -0.048 68.822 68.868 0.003 0.000 0.959 521 T HN 0.517 nan 8.240 nan 0.000 0.488 522 K N 1.242 121.630 120.400 -0.020 0.000 2.242 522 K HA 0.177 4.497 4.320 0.000 0.000 0.200 522 K C -0.505 176.075 176.600 -0.032 0.000 1.050 522 K CA 0.300 56.572 56.287 -0.025 0.000 0.981 522 K CB -0.223 32.269 32.500 -0.012 0.000 0.795 522 K HN 0.314 nan 8.250 nan 0.000 0.477 523 P HA -0.030 nan 4.420 nan 0.000 0.217 523 P C -0.172 177.099 177.300 -0.047 0.000 1.154 523 P CA 1.025 64.101 63.100 -0.040 0.000 0.841 523 P CB 0.487 32.160 31.700 -0.045 0.000 0.790 524 Q N -1.871 117.896 119.800 -0.056 0.000 2.633 524 Q HA 0.412 4.752 4.340 0.000 0.000 0.289 524 Q C -1.085 174.849 176.000 -0.110 0.000 0.940 524 Q CA -0.781 54.980 55.803 -0.070 0.000 0.785 524 Q CB 1.397 30.111 28.738 -0.041 0.000 1.467 524 Q HN -0.114 nan 8.270 nan 0.000 0.401 525 L N 1.536 122.643 121.223 -0.193 0.000 2.477 525 L HA 0.536 4.876 4.340 0.000 0.000 0.272 525 L C -0.385 176.473 176.870 -0.020 0.000 1.157 525 L CA -0.002 54.607 54.840 -0.384 0.000 0.889 525 L CB 0.070 41.781 42.059 -0.580 0.000 1.158 525 L HN 0.652 nan 8.230 nan 0.000 0.473 526 A N 6.137 129.084 122.820 0.212 0.000 2.437 526 A HA 0.733 5.053 4.320 0.000 0.000 0.293 526 A C -0.816 177.022 177.584 0.424 0.000 1.038 526 A CA -0.483 51.723 52.037 0.281 0.000 0.708 526 A CB 1.173 20.253 19.000 0.134 0.000 1.251 526 A HN 0.614 nan 8.150 nan 0.000 0.409 527 I N 2.562 123.329 120.570 0.329 0.000 2.404 527 I HA 0.470 4.641 4.170 0.000 0.000 0.293 527 I C -0.661 175.579 176.117 0.205 0.000 0.992 527 I CA -1.014 60.460 61.300 0.289 0.000 1.149 527 I CB 1.934 40.064 38.000 0.217 0.000 1.315 527 I HN 0.318 nan 8.210 nan 0.000 0.446 528 V N 4.731 124.735 119.914 0.150 0.000 2.459 528 V HA 0.581 4.701 4.120 0.000 0.000 0.295 528 V C 0.227 176.348 176.094 0.045 0.000 1.029 528 V CA -0.346 61.982 62.300 0.046 0.000 0.874 528 V CB 1.795 33.540 31.823 -0.130 0.000 0.985 528 V HN 0.925 nan 8.190 nan 0.000 0.438 529 T N 0.896 115.498 114.554 0.081 0.000 2.887 529 T HA 0.549 4.900 4.350 0.000 0.000 0.292 529 T C -0.364 174.379 174.700 0.071 0.000 1.087 529 T CA -0.848 61.285 62.100 0.056 0.000 1.009 529 T CB 1.771 70.671 68.868 0.053 0.000 1.203 529 T HN 0.801 nan 8.240 nan 0.000 0.518 530 Q N 1.005 120.821 119.800 0.026 0.000 2.394 530 Q HA -0.034 4.307 4.340 0.000 0.000 0.303 530 Q C -0.745 175.298 176.000 0.072 0.000 1.117 530 Q CA -0.517 55.307 55.803 0.034 0.000 0.966 530 Q CB 0.622 29.315 28.738 -0.075 0.000 1.275 530 Q HN 0.806 nan 8.270 nan 0.000 0.429 531 W N 3.569 124.841 121.300 -0.046 0.000 2.361 531 W HA 0.414 5.074 4.660 0.000 0.000 0.309 531 W C -1.661 174.851 176.519 -0.012 0.000 1.122 531 W CA -1.161 56.167 57.345 -0.029 0.000 1.208 531 W CB 1.207 30.679 29.460 0.020 0.000 1.246 531 W HN 0.659 nan 8.180 nan 0.000 0.490 532 C N 5.772 124.563 119.300 -0.849 0.000 2.285 532 C HA 0.194 4.654 4.460 0.000 0.000 0.335 532 C C 0.395 174.946 174.990 -0.733 0.000 1.267 532 C CA -0.417 58.300 59.018 -0.501 0.000 1.762 532 C CB 0.422 27.985 27.740 -0.294 0.000 2.365 532 C HN 0.563 nan 8.230 nan 0.000 0.527 533 E N 1.503 121.622 120.200 -0.135 0.000 2.227 533 E HA 0.606 4.956 4.350 0.000 0.000 0.282 533 E C 0.523 177.149 176.600 0.043 0.000 1.015 533 E CA 1.194 57.625 56.400 0.052 0.000 0.823 533 E CB 0.774 30.615 29.700 0.235 0.000 1.081 533 E HN 1.083 nan 8.360 nan 0.000 0.396 534 G N 1.720 110.564 108.800 0.073 0.000 2.318 534 G HA2 0.145 4.105 3.960 0.000 0.000 0.367 534 G HA3 0.145 4.105 3.960 0.000 0.000 0.367 534 G C -0.542 174.412 174.900 0.089 0.000 1.260 534 G CA -0.237 44.944 45.100 0.136 0.000 1.055 534 G HN 0.763 nan 8.290 nan 0.000 0.484 535 S N -1.819 113.986 115.700 0.176 0.000 2.880 535 S HA 0.807 5.277 4.470 0.000 0.000 0.308 535 S C 0.672 175.420 174.600 0.247 0.000 1.195 535 S CA 0.887 59.160 58.200 0.121 0.000 0.866 535 S CB 0.731 63.874 63.200 -0.094 0.000 1.254 535 S HN 2.319 nan 8.310 nan 0.000 0.571 536 S N 1.278 117.066 115.700 0.146 0.000 2.566 536 S HA 0.115 4.585 4.470 0.000 0.000 0.280 536 S C 1.230 175.920 174.600 0.150 0.000 1.343 536 S CA -0.243 57.901 58.200 -0.092 0.000 1.036 536 S CB 0.174 63.260 63.200 -0.189 0.000 0.866 536 S HN 0.699 nan 8.310 nan 0.000 0.526 537 L N 1.574 122.824 121.223 0.045 0.000 2.079 537 L HA -0.045 4.295 4.340 0.000 0.000 0.210 537 L C 2.057 178.997 176.870 0.116 0.000 1.081 537 L CA 1.798 56.699 54.840 0.102 0.000 0.752 537 L CB -1.443 40.608 42.059 -0.013 0.000 0.896 537 L HN 0.885 nan 8.230 nan 0.000 0.433 538 Y N -0.524 119.783 120.300 0.012 0.000 2.097 538 Y HA -0.355 4.195 4.550 0.000 0.000 0.282 538 Y C 2.888 178.826 175.900 0.063 0.000 1.152 538 Y CA 2.395 60.543 58.100 0.080 0.000 1.136 538 Y CB -0.571 37.958 38.460 0.114 0.000 0.975 538 Y HN 0.415 nan 8.280 nan 0.000 0.498 539 H N -0.960 118.216 119.070 0.176 0.000 2.353 539 H HA -0.221 4.335 4.556 0.000 0.000 0.298 539 H C 2.130 177.408 175.328 -0.083 0.000 1.103 539 H CA 2.232 58.312 56.048 0.054 0.000 1.293 539 H CB -0.255 29.519 29.762 0.020 0.000 1.372 539 H HN 0.506 nan 8.280 nan 0.000 0.501 540 H N -0.250 118.806 119.070 -0.024 0.000 2.293 540 H HA -0.123 4.433 4.556 0.000 0.000 0.300 540 H C 2.513 177.707 175.328 -0.224 0.000 1.082 540 H CA 1.217 57.219 56.048 -0.077 0.000 1.308 540 H CB 0.005 29.863 29.762 0.160 0.000 1.375 540 H HN 0.258 nan 8.280 nan 0.000 0.495 541 L N 0.285 121.401 121.223 -0.178 0.000 2.056 541 L HA -0.152 4.188 4.340 0.000 0.000 0.207 541 L C 1.856 178.368 176.870 -0.596 0.000 1.078 541 L CA 1.814 56.364 54.840 -0.483 0.000 0.749 541 L CB -0.675 40.883 42.059 -0.835 0.000 0.901 541 L HN 0.418 nan 8.230 nan 0.000 0.433 542 H N -2.912 115.976 119.070 -0.305 0.000 3.170 542 H HA 0.304 4.860 4.556 0.000 0.000 0.264 542 H C 1.601 176.753 175.328 -0.293 0.000 1.113 542 H CA -0.034 55.799 56.048 -0.358 0.000 1.194 542 H CB 1.253 30.640 29.762 -0.625 0.000 1.553 542 H HN 0.122 nan 8.280 nan 0.000 0.538 543 I N 0.901 121.313 120.570 -0.264 0.000 3.194 543 I HA 0.017 4.187 4.170 0.000 0.000 0.271 543 I C 1.978 177.935 176.117 -0.266 0.000 1.150 543 I CA 0.737 61.892 61.300 -0.241 0.000 1.440 543 I CB -0.156 37.658 38.000 -0.310 0.000 1.276 543 I HN 0.099 nan 8.210 nan 0.000 0.457 544 I N -1.169 119.177 120.570 -0.373 0.000 4.025 544 I HA 0.282 4.452 4.170 0.000 0.000 0.336 544 I C -0.216 175.795 176.117 -0.177 0.000 1.390 544 I CA 0.089 61.241 61.300 -0.247 0.000 1.099 544 I CB -0.138 37.706 38.000 -0.259 0.000 1.049 544 I HN 0.150 nan 8.210 nan 0.000 0.394 545 E N 1.366 121.458 120.200 -0.180 0.000 2.403 545 E HA -0.175 4.175 4.350 0.000 0.000 0.241 545 E C -0.234 176.267 176.600 -0.165 0.000 1.201 545 E CA 0.694 57.007 56.400 -0.146 0.000 0.721 545 E CB -2.103 27.534 29.700 -0.104 0.000 1.245 545 E HN 0.596 nan 8.360 nan 0.000 0.392 546 T N 1.204 115.643 114.554 -0.192 0.000 2.923 546 T HA -0.013 4.338 4.350 0.000 0.000 0.304 546 T C 0.593 175.037 174.700 -0.427 0.000 1.044 546 T CA 0.633 62.536 62.100 -0.329 0.000 1.141 546 T CB 0.447 69.051 68.868 -0.441 0.000 1.023 546 T HN 0.122 nan 8.240 nan 0.000 0.533 547 K N 3.059 123.222 120.400 -0.395 0.000 2.354 547 K HA 0.333 4.653 4.320 0.000 0.000 0.257 547 K C -0.505 175.914 176.600 -0.302 0.000 1.062 547 K CA -0.269 55.854 56.287 -0.273 0.000 0.971 547 K CB 0.511 32.923 32.500 -0.147 0.000 1.305 547 K HN 0.443 nan 8.250 nan 0.000 0.449 548 F N 1.361 121.266 119.950 -0.074 0.000 2.410 548 F HA 0.113 4.640 4.527 0.000 0.000 0.334 548 F C 1.151 176.914 175.800 -0.063 0.000 1.134 548 F CA -0.448 57.506 58.000 -0.077 0.000 1.227 548 F CB 0.694 39.634 39.000 -0.100 0.000 1.194 548 F HN 0.352 nan 8.300 nan 0.000 0.571 549 E N 1.134 121.426 120.200 0.154 0.000 2.373 549 E HA 0.047 4.397 4.350 0.000 0.000 0.263 549 E C 0.848 177.479 176.600 0.052 0.000 1.073 549 E CA -0.511 55.931 56.400 0.071 0.000 0.894 549 E CB 0.871 30.598 29.700 0.044 0.000 1.008 549 E HN 0.564 nan 8.360 nan 0.000 0.420 550 M N 2.325 121.936 119.600 0.020 0.000 2.143 550 M HA -0.190 4.291 4.480 0.000 0.000 0.258 550 M C 1.197 177.491 176.300 -0.009 0.000 1.071 550 M CA 1.771 57.071 55.300 -0.000 0.000 1.088 550 M CB -0.261 32.335 32.600 -0.008 0.000 1.360 550 M HN 0.643 nan 8.290 nan 0.000 0.404 551 I N -0.537 120.031 120.570 -0.003 0.000 2.226 551 I HA -0.256 3.914 4.170 0.000 0.000 0.245 551 I C 2.413 178.516 176.117 -0.024 0.000 1.100 551 I CA 1.424 62.718 61.300 -0.009 0.000 1.374 551 I CB -1.031 36.968 38.000 -0.002 0.000 1.057 551 I HN 0.231 nan 8.210 nan 0.000 0.413 552 K N 0.721 121.108 120.400 -0.020 0.000 2.103 552 K HA -0.028 4.293 4.320 0.000 0.000 0.204 552 K C 2.146 178.648 176.600 -0.163 0.000 1.052 552 K CA 1.228 57.473 56.287 -0.070 0.000 0.945 552 K CB -0.300 32.195 32.500 -0.008 0.000 0.722 552 K HN 0.314 nan 8.250 nan 0.000 0.443 553 L N 0.701 121.850 121.223 -0.124 0.000 2.042 553 L HA -0.202 4.138 4.340 0.000 0.000 0.210 553 L C 2.412 179.213 176.870 -0.114 0.000 1.076 553 L CA 1.193 55.941 54.840 -0.153 0.000 0.749 553 L CB -0.454 41.559 42.059 -0.077 0.000 0.893 553 L HN 0.129 nan 8.230 nan 0.000 0.432 554 I N -0.188 120.342 120.570 -0.068 0.000 2.315 554 I HA -0.279 3.892 4.170 0.000 0.000 0.248 554 I C 2.186 178.286 176.117 -0.030 0.000 1.117 554 I CA 1.435 62.713 61.300 -0.036 0.000 1.404 554 I CB -0.385 37.604 38.000 -0.018 0.000 1.071 554 I HN 0.298 nan 8.210 nan 0.000 0.419 555 D N 1.397 121.766 120.400 -0.052 0.000 2.117 555 D HA -0.157 4.483 4.640 0.000 0.000 0.197 555 D C 2.156 178.422 176.300 -0.056 0.000 0.987 555 D CA 1.338 55.311 54.000 -0.045 0.000 0.829 555 D CB 0.009 40.774 40.800 -0.058 0.000 0.961 555 D HN 0.264 nan 8.370 nan 0.000 0.460 556 I N 0.400 120.899 120.570 -0.118 0.000 2.179 556 I HA -0.244 3.926 4.170 0.000 0.000 0.242 556 I C 2.499 178.595 176.117 -0.036 0.000 1.088 556 I CA 1.006 62.228 61.300 -0.129 0.000 1.357 556 I CB -0.375 37.467 38.000 -0.263 0.000 1.051 556 I HN 0.041 nan 8.210 nan 0.000 0.409 557 A N 0.713 123.518 122.820 -0.024 0.000 1.892 557 A HA -0.280 4.040 4.320 0.000 0.000 0.218 557 A C 2.480 180.192 177.584 0.214 0.000 1.188 557 A CA 1.876 53.965 52.037 0.086 0.000 0.631 557 A CB -0.714 18.303 19.000 0.029 0.000 0.822 557 A HN 0.325 nan 8.150 nan 0.000 0.447 558 R N -0.656 119.913 120.500 0.114 0.000 2.081 558 R HA -0.156 4.184 4.340 0.000 0.000 0.235 558 R C 2.395 178.737 176.300 0.070 0.000 1.131 558 R CA 1.892 58.050 56.100 0.098 0.000 0.960 558 R CB -0.286 30.046 30.300 0.052 0.000 0.856 558 R HN 0.745 nan 8.270 nan 0.000 0.436 559 Q N -1.095 118.734 119.800 0.048 0.000 2.123 559 Q HA -0.071 4.269 4.340 0.000 0.000 0.199 559 Q C 1.938 177.951 176.000 0.022 0.000 0.966 559 Q CA 1.784 57.608 55.803 0.035 0.000 0.845 559 Q CB 0.101 28.854 28.738 0.024 0.000 0.907 559 Q HN 0.322 nan 8.270 nan 0.000 0.439 560 T N 0.996 115.589 114.554 0.064 0.000 2.746 560 T HA -0.177 4.173 4.350 0.000 0.000 0.267 560 T C 1.915 176.587 174.700 -0.047 0.000 1.039 560 T CA 1.251 63.398 62.100 0.078 0.000 1.142 560 T CB -0.274 68.744 68.868 0.250 0.000 0.866 560 T HN 0.392 nan 8.240 nan 0.000 0.444 561 A N 1.191 124.019 122.820 0.014 0.000 1.877 561 A HA -0.175 4.145 4.320 0.000 0.000 0.216 561 A C 2.283 179.697 177.584 -0.282 0.000 1.186 561 A CA 1.977 53.877 52.037 -0.228 0.000 0.620 561 A CB -0.780 18.227 19.000 0.011 0.000 0.822 561 A HN 0.426 nan 8.150 nan 0.000 0.443 562 Q N -0.118 119.605 119.800 -0.128 0.000 2.084 562 Q HA -0.054 4.286 4.340 0.000 0.000 0.202 562 Q C 1.957 177.804 176.000 -0.255 0.000 0.978 562 Q CA 2.234 57.972 55.803 -0.110 0.000 0.844 562 Q CB -0.994 27.755 28.738 0.019 0.000 0.898 562 Q HN 0.513 nan 8.270 nan 0.000 0.426 563 G N -0.144 108.495 108.800 -0.267 0.000 2.421 563 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 563 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 563 G C 1.264 175.920 174.900 -0.407 0.000 1.171 563 G CA 1.055 45.956 45.100 -0.331 0.000 0.775 563 G HN 0.272 nan 8.290 nan 0.000 0.543 564 M N 0.858 120.051 119.600 -0.677 0.000 2.159 564 M HA -0.010 4.470 4.480 0.000 0.000 0.263 564 M C 1.983 177.615 176.300 -1.114 0.000 1.063 564 M CA 1.194 55.801 55.300 -1.154 0.000 1.110 564 M CB -0.944 30.270 32.600 -2.311 0.000 1.374 564 M HN 0.303 nan 8.290 nan 0.000 0.411 565 D N -0.828 119.092 120.400 -0.799 0.000 2.144 565 D HA -0.212 4.428 4.640 0.000 0.000 0.200 565 D C 1.993 178.128 176.300 -0.275 0.000 0.978 565 D CA 1.030 54.790 54.000 -0.401 0.000 0.833 565 D CB -0.146 40.542 40.800 -0.187 0.000 0.961 565 D HN 0.341 nan 8.370 nan 0.000 0.470 566 Y N 0.987 121.056 120.300 -0.387 0.000 2.097 566 Y HA -0.166 4.384 4.550 0.000 0.000 0.282 566 Y C 1.987 177.754 175.900 -0.223 0.000 1.152 566 Y CA 1.673 59.584 58.100 -0.315 0.000 1.136 566 Y CB -0.446 37.690 38.460 -0.540 0.000 0.975 566 Y HN 0.015 nan 8.280 nan 0.000 0.498 567 L N -0.843 120.224 121.223 -0.260 0.000 2.012 567 L HA -0.318 4.022 4.340 0.000 0.000 0.210 567 L C 2.433 179.208 176.870 -0.158 0.000 1.073 567 L CA 2.092 56.823 54.840 -0.181 0.000 0.748 567 L CB -0.958 41.093 42.059 -0.014 0.000 0.891 567 L HN 0.383 nan 8.230 nan 0.000 0.431 568 H N -0.840 117.998 119.070 -0.386 0.000 2.462 568 H HA -0.020 4.536 4.556 0.000 0.000 0.292 568 H C 2.287 177.323 175.328 -0.487 0.000 1.049 568 H CA 0.449 56.108 56.048 -0.648 0.000 1.334 568 H CB 0.216 29.395 29.762 -0.971 0.000 1.404 568 H HN 0.390 nan 8.280 nan 0.000 0.544 569 A N 1.279 123.962 122.820 -0.229 0.000 2.015 569 A HA -0.117 4.203 4.320 0.000 0.000 0.219 569 A C 1.803 179.288 177.584 -0.166 0.000 1.163 569 A CA 1.107 53.038 52.037 -0.177 0.000 0.646 569 A CB -0.037 18.859 19.000 -0.173 0.000 0.806 569 A HN 0.283 nan 8.150 nan 0.000 0.448 570 K N -0.355 119.906 120.400 -0.232 0.000 2.410 570 K HA 0.259 4.579 4.320 0.000 0.000 0.200 570 K C 0.052 176.619 176.600 -0.055 0.000 1.023 570 K CA 0.403 56.583 56.287 -0.178 0.000 1.149 570 K CB 0.251 32.572 32.500 -0.300 0.000 0.859 570 K HN 0.233 nan 8.250 nan 0.000 0.514 571 S N 0.995 116.707 115.700 0.021 0.000 3.698 571 S HA -0.145 4.325 4.470 0.000 0.000 0.338 571 S C -0.010 174.703 174.600 0.188 0.000 1.089 571 S CA 0.406 58.719 58.200 0.189 0.000 0.991 571 S CB -1.301 61.984 63.200 0.142 0.000 0.909 571 S HN 0.343 nan 8.310 nan 0.000 0.485 572 I N 1.523 122.191 120.570 0.164 0.000 2.336 572 I HA 0.432 4.602 4.170 0.000 0.000 0.292 572 I C 0.357 176.676 176.117 0.337 0.000 0.991 572 I CA -0.423 60.992 61.300 0.192 0.000 1.227 572 I CB 1.203 39.290 38.000 0.145 0.000 1.366 572 I HN 0.179 nan 8.210 nan 0.000 0.466 573 I N 5.628 126.370 120.570 0.287 0.000 2.339 573 I HA 0.139 4.309 4.170 0.000 0.000 0.290 573 I C 1.228 177.485 176.117 0.233 0.000 0.994 573 I CA -0.500 60.998 61.300 0.330 0.000 1.191 573 I CB 1.365 39.507 38.000 0.237 0.000 1.343 573 I HN 0.705 nan 8.210 nan 0.000 0.458 574 H N 7.299 126.463 119.070 0.158 0.000 2.363 574 H HA -0.016 4.540 4.556 0.000 0.000 0.301 574 H C 1.057 176.361 175.328 -0.040 0.000 1.074 574 H CA 1.631 57.669 56.048 -0.017 0.000 1.354 574 H CB 0.437 30.130 29.762 -0.114 0.000 1.397 574 H HN 0.611 nan 8.280 nan 0.000 0.516 575 R N -0.649 120.007 120.500 0.260 0.000 3.977 575 R HA -0.206 4.135 4.340 0.000 0.000 0.428 575 R C -0.349 176.083 176.300 0.220 0.000 1.079 575 R CA 1.291 57.485 56.100 0.156 0.000 1.269 575 R CB -1.342 28.814 30.300 -0.241 0.000 1.856 575 R HN 0.350 nan 8.270 nan 0.000 0.551 576 D N -0.270 120.355 120.400 0.375 0.000 2.881 576 D HA 0.163 4.803 4.640 0.000 0.000 0.325 576 D C -0.490 175.761 176.300 -0.080 0.000 1.621 576 D CA -0.262 53.848 54.000 0.183 0.000 0.785 576 D CB 0.423 41.285 40.800 0.104 0.000 1.233 576 D HN 0.092 nan 8.370 nan 0.000 0.447 577 L N 1.954 123.007 121.223 -0.283 0.000 2.525 577 L HA 0.168 4.508 4.340 0.000 0.000 0.278 577 L C -0.096 176.497 176.870 -0.461 0.000 1.218 577 L CA 1.038 55.573 54.840 -0.510 0.000 0.878 577 L CB 0.091 41.989 42.059 -0.269 0.000 1.127 577 L HN 0.274 nan 8.230 nan 0.000 0.492 578 K N 0.344 120.346 120.400 -0.664 0.000 2.818 578 K HA 0.080 4.400 4.320 0.000 0.000 0.287 578 K C 0.029 176.192 176.600 -0.728 0.000 1.061 578 K CA -0.217 55.278 56.287 -1.320 0.000 0.858 578 K CB 0.456 31.725 32.500 -2.051 0.000 1.456 578 K HN 0.328 nan 8.250 nan 0.000 0.364 579 S N -0.145 115.289 115.700 -0.443 0.000 2.555 579 S HA -0.071 4.399 4.470 0.000 0.000 0.230 579 S C 0.813 175.328 174.600 -0.141 0.000 0.978 579 S CA 0.519 58.676 58.200 -0.072 0.000 0.934 579 S CB -0.545 62.821 63.200 0.276 0.000 0.766 579 S HN 0.565 nan 8.310 nan 0.000 0.533 580 N N 2.447 120.966 118.700 -0.301 0.000 2.396 580 N HA 0.031 4.771 4.740 0.000 0.000 0.180 580 N C 0.337 175.521 175.510 -0.543 0.000 1.028 580 N CA 0.713 53.549 53.050 -0.357 0.000 0.893 580 N CB -0.256 37.968 38.487 -0.437 0.000 0.967 580 N HN 0.425 nan 8.380 nan 0.000 0.440 581 N N 0.488 118.883 118.700 -0.508 0.000 2.238 581 N HA 0.239 4.979 4.740 0.000 0.000 0.222 581 N C -0.504 174.722 175.510 -0.474 0.000 1.133 581 N CA 0.058 52.847 53.050 -0.435 0.000 0.854 581 N CB 0.975 39.331 38.487 -0.218 0.000 1.041 581 N HN 0.200 nan 8.380 nan 0.000 0.510 582 I N 1.056 121.259 120.570 -0.612 0.000 2.390 582 I HA 0.308 4.478 4.170 0.000 0.000 0.283 582 I C -0.895 174.990 176.117 -0.387 0.000 1.016 582 I CA -0.579 60.517 61.300 -0.340 0.000 1.151 582 I CB 0.590 38.477 38.000 -0.187 0.000 1.293 582 I HN -0.223 nan 8.210 nan 0.000 0.458 583 F N 6.149 126.105 119.950 0.009 0.000 2.436 583 F HA 0.438 4.965 4.527 0.000 0.000 0.340 583 F C 0.115 175.936 175.800 0.035 0.000 1.113 583 F CA -0.642 57.368 58.000 0.017 0.000 1.022 583 F CB 1.520 40.503 39.000 -0.027 0.000 1.128 583 F HN 0.241 nan 8.300 nan 0.000 0.466 584 L N 4.519 125.879 121.223 0.229 0.000 2.315 584 L HA 0.191 4.531 4.340 0.000 0.000 0.278 584 L C 0.177 177.145 176.870 0.164 0.000 1.088 584 L CA -0.233 54.697 54.840 0.151 0.000 0.899 584 L CB -0.148 41.987 42.059 0.126 0.000 1.277 584 L HN 0.621 nan 8.230 nan 0.000 0.431 585 H N 5.099 124.205 119.070 0.060 0.000 2.722 585 H HA 0.007 4.564 4.556 0.000 0.000 0.328 585 H C 0.189 175.538 175.328 0.034 0.000 1.067 585 H CA -0.165 55.895 56.048 0.021 0.000 1.447 585 H CB 0.997 30.759 29.762 -0.001 0.000 1.469 585 H HN 0.534 nan 8.280 nan 0.000 0.544 586 E N 3.404 123.270 120.200 -0.556 0.000 2.805 586 E HA -0.269 4.081 4.350 0.000 0.000 0.266 586 E C 0.288 176.803 176.600 -0.141 0.000 1.092 586 E CA 1.383 57.554 56.400 -0.383 0.000 0.781 586 E CB -1.108 28.265 29.700 -0.544 0.000 1.379 586 E HN 0.909 nan 8.360 nan 0.000 0.433 587 D N -2.338 118.036 120.400 -0.043 0.000 2.921 587 D HA -0.242 4.398 4.640 0.000 0.000 0.202 587 D C 1.109 177.398 176.300 -0.020 0.000 1.082 587 D CA 1.613 55.625 54.000 0.020 0.000 1.014 587 D CB -0.844 39.997 40.800 0.068 0.000 1.120 587 D HN 0.412 nan 8.370 nan 0.000 0.416 588 L N -3.119 118.076 121.223 -0.046 0.000 2.858 588 L HA 0.442 4.782 4.340 0.000 0.000 0.251 588 L C 0.008 176.861 176.870 -0.028 0.000 1.149 588 L CA 0.499 55.315 54.840 -0.040 0.000 0.955 588 L CB -0.492 41.548 42.059 -0.031 0.000 1.289 588 L HN -0.126 nan 8.230 nan 0.000 0.542 589 T N 1.033 115.586 114.554 -0.002 0.000 2.879 589 T HA 0.575 4.925 4.350 0.000 0.000 0.290 589 T C -0.363 174.380 174.700 0.071 0.000 0.993 589 T CA -0.304 61.823 62.100 0.045 0.000 0.975 589 T CB 2.889 71.821 68.868 0.106 0.000 0.981 589 T HN -0.120 nan 8.240 nan 0.000 0.439 590 V N 5.171 125.114 119.914 0.048 0.000 2.461 590 V HA 0.371 4.491 4.120 0.000 0.000 0.275 590 V C -0.031 176.119 176.094 0.094 0.000 1.047 590 V CA -0.386 61.949 62.300 0.057 0.000 0.955 590 V CB 0.861 32.694 31.823 0.018 0.000 0.988 590 V HN 0.639 nan 8.190 nan 0.000 0.471 591 K N 6.171 126.655 120.400 0.140 0.000 2.358 591 K HA 0.550 4.870 4.320 0.000 0.000 0.260 591 K C -0.808 175.924 176.600 0.219 0.000 0.956 591 K CA -0.538 55.844 56.287 0.159 0.000 0.834 591 K CB 2.520 35.102 32.500 0.137 0.000 1.102 591 K HN 0.476 nan 8.250 nan 0.000 0.431 592 I N 2.124 122.805 120.570 0.185 0.000 2.396 592 I HA 0.162 4.332 4.170 0.000 0.000 0.289 592 I C 0.958 177.287 176.117 0.353 0.000 1.056 592 I CA 0.056 61.467 61.300 0.184 0.000 1.365 592 I CB 1.070 39.125 38.000 0.092 0.000 1.407 592 I HN 0.639 nan 8.210 nan 0.000 0.509 593 G N 3.284 112.325 108.800 0.402 0.000 2.735 593 G HA2 0.396 4.356 3.960 0.000 0.000 0.301 593 G HA3 0.396 4.356 3.960 0.000 0.000 0.301 593 G C -0.890 174.174 174.900 0.273 0.000 1.279 593 G CA -0.315 45.063 45.100 0.464 0.000 1.019 593 G HN 0.622 nan 8.290 nan 0.000 0.497 594 D N -1.688 118.886 120.400 0.289 0.000 4.621 594 D HA -0.167 4.473 4.640 0.000 0.000 0.241 594 D C -0.614 175.564 176.300 -0.203 0.000 1.065 594 D CA 0.390 54.468 54.000 0.130 0.000 1.247 594 D CB -0.812 40.054 40.800 0.111 0.000 0.793 594 D HN 0.229 nan 8.370 nan 0.000 0.391 595 F N 1.019 120.900 119.950 -0.115 0.000 2.735 595 F HA 0.352 4.879 4.527 0.000 0.000 0.304 595 F C 2.110 177.825 175.800 -0.142 0.000 1.119 595 F CA 0.082 57.938 58.000 -0.240 0.000 1.280 595 F CB 0.722 39.597 39.000 -0.207 0.000 0.994 595 F HN 0.382 nan 8.300 nan 0.000 0.520 596 G N 0.566 109.421 108.800 0.091 0.000 2.469 596 G HA2 -0.229 3.731 3.960 0.000 0.000 0.219 596 G HA3 -0.229 3.731 3.960 0.000 0.000 0.219 596 G C 1.468 176.492 174.900 0.207 0.000 1.150 596 G CA 0.888 46.115 45.100 0.211 0.000 0.763 596 G HN 0.398 nan 8.290 nan 0.000 0.561 597 L N 0.645 121.904 121.223 0.061 0.000 2.607 597 L HA 0.406 4.746 4.340 0.000 0.000 0.228 597 L C 1.573 178.390 176.870 -0.089 0.000 1.123 597 L CA -0.423 54.423 54.840 0.010 0.000 0.890 597 L CB 0.047 42.075 42.059 -0.052 0.000 1.103 597 L HN 0.227 nan 8.230 nan 0.000 0.468 598 A N 0.127 122.889 122.820 -0.097 0.000 2.351 598 A HA 0.557 4.877 4.320 0.000 0.000 0.257 598 A C 0.179 177.747 177.584 -0.027 0.000 1.087 598 A CA 0.147 52.142 52.037 -0.069 0.000 0.798 598 A CB 0.296 19.320 19.000 0.041 0.000 1.033 598 A HN 0.171 nan 8.150 nan 0.000 0.488 599 T N 0.147 114.699 114.554 -0.004 0.000 2.916 599 T HA 0.627 4.977 4.350 0.000 0.000 0.292 599 T C -0.191 174.525 174.700 0.027 0.000 1.055 599 T CA -0.472 61.624 62.100 -0.007 0.000 1.009 599 T CB 1.539 70.392 68.868 -0.025 0.000 1.118 599 T HN 0.573 nan 8.240 nan 0.000 0.497 614 S N -0.297 115.397 115.700 -0.011 0.000 2.604 614 S HA 0.835 5.305 4.470 0.000 0.000 0.296 614 S C -1.006 173.592 174.600 -0.002 0.000 1.097 614 S CA 0.140 58.325 58.200 -0.025 0.000 0.883 614 S CB 1.446 64.597 63.200 -0.082 0.000 1.081 614 S HN 0.767 nan 8.310 nan 0.000 0.448 615 G N 1.791 110.600 108.800 0.014 0.000 2.717 615 G HA2 0.510 4.470 3.960 0.000 0.000 0.300 615 G HA3 0.510 4.470 3.960 0.000 0.000 0.300 615 G C -0.004 174.944 174.900 0.081 0.000 1.424 615 G CA 0.002 45.131 45.100 0.049 0.000 1.033 615 G HN 0.609 nan 8.290 nan 0.000 0.577 616 S N 0.705 116.478 115.700 0.122 0.000 2.431 616 S HA 0.251 4.721 4.470 0.000 0.000 0.210 616 S C 2.164 176.943 174.600 0.298 0.000 1.013 616 S CA 1.645 59.973 58.200 0.214 0.000 0.920 616 S CB -0.583 62.734 63.200 0.196 0.000 0.882 616 S HN 1.759 nan 8.310 nan 0.000 0.567 617 I N -2.252 118.494 120.570 0.294 0.000 4.262 617 I HA -0.292 3.878 4.170 0.000 0.000 0.084 617 I C 0.978 177.219 176.117 0.207 0.000 0.540 617 I CA 0.999 62.428 61.300 0.216 0.000 1.178 617 I CB -1.348 36.732 38.000 0.133 0.000 1.046 617 I HN 0.330 nan 8.210 nan 0.000 0.173 618 L N 0.619 121.931 121.223 0.148 0.000 2.261 618 L HA -0.078 4.262 4.340 0.000 0.000 0.216 618 L C 1.894 178.603 176.870 -0.268 0.000 1.114 618 L CA 2.373 57.099 54.840 -0.189 0.000 0.777 618 L CB -0.930 40.731 42.059 -0.662 0.000 0.910 618 L HN 0.637 nan 8.230 nan 0.000 0.440 619 W N -2.699 118.685 121.300 0.140 0.000 3.008 619 W HA 0.284 4.944 4.660 0.000 0.000 0.355 619 W C 0.540 177.241 176.519 0.303 0.000 1.095 619 W CA -0.666 56.779 57.345 0.167 0.000 1.738 619 W CB -0.024 29.501 29.460 0.108 0.000 1.091 619 W HN 0.025 nan 8.180 nan 0.000 0.574 620 M N 1.362 121.221 119.600 0.431 0.000 2.184 620 M HA 0.345 4.825 4.480 0.000 0.000 0.351 620 M C 0.689 177.019 176.300 0.050 0.000 1.395 620 M CA 0.041 55.495 55.300 0.256 0.000 1.117 620 M CB 0.827 33.518 32.600 0.151 0.000 1.708 620 M HN -0.164 nan 8.290 nan 0.000 0.468 621 A N 6.640 129.336 122.820 -0.208 0.000 2.425 621 A HA 0.289 4.609 4.320 0.000 0.000 0.242 621 A C -1.889 175.374 177.584 -0.534 0.000 1.077 621 A CA -1.226 50.245 52.037 -0.944 0.000 0.781 621 A CB -0.405 18.204 19.000 -0.652 0.000 1.020 621 A HN 0.687 nan 8.150 nan 0.000 0.494 622 P HA -0.220 nan 4.420 nan 0.000 0.216 622 P C 0.860 178.002 177.300 -0.263 0.000 1.153 622 P CA 2.020 64.924 63.100 -0.326 0.000 0.858 622 P CB 0.012 31.536 31.700 -0.293 0.000 0.789 623 E N -0.818 119.223 120.200 -0.265 0.000 2.118 623 E HA -0.120 4.230 4.350 0.000 0.000 0.195 623 E C 1.876 178.336 176.600 -0.233 0.000 0.992 623 E CA 0.988 57.258 56.400 -0.215 0.000 0.804 623 E CB -1.200 28.384 29.700 -0.193 0.000 0.741 623 E HN 0.078 nan 8.360 nan 0.000 0.458 624 V N 1.048 120.791 119.914 -0.285 0.000 2.407 624 V HA -0.159 3.961 4.120 0.000 0.000 0.245 624 V C 2.230 178.200 176.094 -0.207 0.000 1.041 624 V CA 1.196 63.288 62.300 -0.346 0.000 1.040 624 V CB -0.326 31.241 31.823 -0.426 0.000 0.671 624 V HN 0.251 nan 8.190 nan 0.000 0.455 625 I N 0.687 121.158 120.570 -0.164 0.000 2.151 625 I HA -0.222 3.948 4.170 0.000 0.000 0.243 625 I C 1.736 177.796 176.117 -0.095 0.000 1.080 625 I CA 1.507 62.744 61.300 -0.105 0.000 1.339 625 I CB -0.154 37.778 38.000 -0.114 0.000 1.039 625 I HN 0.375 nan 8.210 nan 0.000 0.409 626 R N 1.622 122.048 120.500 -0.123 0.000 3.570 626 R HA 0.233 4.573 4.340 0.000 0.000 0.233 626 R C -0.310 175.937 176.300 -0.089 0.000 1.492 626 R CA -0.430 55.611 56.100 -0.099 0.000 1.504 626 R CB 0.001 30.227 30.300 -0.124 0.000 1.314 626 R HN 0.099 nan 8.270 nan 0.000 0.687 627 M N 3.787 123.346 119.600 -0.068 0.000 3.302 627 M HA -0.115 4.365 4.480 0.000 0.000 0.304 627 M C 0.545 176.813 176.300 -0.053 0.000 1.790 627 M CA 0.917 56.179 55.300 -0.062 0.000 1.606 627 M CB -0.315 32.271 32.600 -0.024 0.000 1.743 627 M HN 0.596 nan 8.290 nan 0.000 0.485 628 Q N 0.970 120.726 119.800 -0.072 0.000 2.389 628 Q HA 0.035 4.375 4.340 0.000 0.000 0.204 628 Q C 0.223 176.196 176.000 -0.046 0.000 0.944 628 Q CA 0.707 56.473 55.803 -0.062 0.000 0.908 628 Q CB 0.354 29.045 28.738 -0.078 0.000 1.002 628 Q HN 0.686 nan 8.270 nan 0.000 0.493 629 D N -0.980 119.395 120.400 -0.042 0.000 3.309 629 D HA 0.122 4.762 4.640 0.000 0.000 0.335 629 D C 0.138 176.434 176.300 -0.007 0.000 1.393 629 D CA -0.692 53.294 54.000 -0.023 0.000 0.963 629 D CB 0.197 40.983 40.800 -0.024 0.000 1.431 629 D HN -0.074 nan 8.370 nan 0.000 0.583 630 K N -0.273 120.130 120.400 0.004 0.000 2.103 630 K HA -0.082 4.239 4.320 0.000 0.000 0.207 630 K C 0.558 177.187 176.600 0.048 0.000 1.048 630 K CA 1.149 57.451 56.287 0.025 0.000 0.930 630 K CB -0.302 32.209 32.500 0.019 0.000 0.716 630 K HN 0.304 nan 8.250 nan 0.000 0.444 631 N N 0.444 119.160 118.700 0.027 0.000 2.790 631 N HA 0.109 4.849 4.740 0.000 0.000 0.256 631 N C -2.194 173.313 175.510 -0.006 0.000 1.409 631 N CA -1.131 51.949 53.050 0.050 0.000 0.799 631 N CB 1.321 39.831 38.487 0.038 0.000 1.170 631 N HN -0.080 nan 8.380 nan 0.000 0.507 632 P HA -0.126 nan 4.420 nan 0.000 0.221 632 P C -0.321 176.843 177.300 -0.226 0.000 1.150 632 P CA 0.858 63.831 63.100 -0.211 0.000 0.800 632 P CB 0.180 31.668 31.700 -0.354 0.000 0.787 633 Y N 1.220 121.512 120.300 -0.013 0.000 2.346 633 Y HA 0.289 4.839 4.550 0.000 0.000 0.330 633 Y C 1.488 177.365 175.900 -0.037 0.000 1.178 633 Y CA 0.459 58.561 58.100 0.004 0.000 1.331 633 Y CB 0.668 39.142 38.460 0.023 0.000 1.253 633 Y HN 0.053 nan 8.280 nan 0.000 0.529 634 S N 0.989 116.776 115.700 0.145 0.000 2.643 634 S HA 0.311 4.781 4.470 0.000 0.000 0.266 634 S C 0.013 174.649 174.600 0.060 0.000 1.130 634 S CA -1.077 57.096 58.200 -0.045 0.000 0.817 634 S CB 0.002 63.150 63.200 -0.087 0.000 1.107 634 S HN 0.567 nan 8.310 nan 0.000 0.471 635 F N 0.893 120.788 119.950 -0.091 0.000 2.154 635 F HA -0.205 4.322 4.527 0.000 0.000 0.301 635 F C 2.851 178.725 175.800 0.123 0.000 1.087 635 F CA 1.474 59.360 58.000 -0.191 0.000 1.274 635 F CB -0.301 38.505 39.000 -0.323 0.000 1.009 635 F HN 0.576 nan 8.300 nan 0.000 0.485 636 Q N 0.527 120.465 119.800 0.230 0.000 2.096 636 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 636 Q C 2.390 178.518 176.000 0.212 0.000 0.982 636 Q CA 2.390 58.297 55.803 0.173 0.000 0.850 636 Q CB -0.384 28.403 28.738 0.081 0.000 0.901 636 Q HN 0.425 nan 8.270 nan 0.000 0.422 637 S N -0.159 115.663 115.700 0.203 0.000 2.406 637 S HA -0.124 4.346 4.470 0.000 0.000 0.228 637 S C 1.360 176.176 174.600 0.360 0.000 1.020 637 S CA 1.085 59.419 58.200 0.224 0.000 0.965 637 S CB -0.201 63.078 63.200 0.132 0.000 0.798 637 S HN 0.216 nan 8.310 nan 0.000 0.488 638 D N 1.857 122.511 120.400 0.423 0.000 2.097 638 D HA -0.044 4.596 4.640 0.000 0.000 0.195 638 D C 2.090 178.689 176.300 0.499 0.000 0.989 638 D CA 1.059 55.355 54.000 0.493 0.000 0.827 638 D CB -0.621 40.585 40.800 0.676 0.000 0.966 638 D HN 0.286 nan 8.370 nan 0.000 0.456 639 V N 0.543 120.711 119.914 0.422 0.000 2.380 639 V HA -0.285 3.835 4.120 0.000 0.000 0.251 639 V C 2.146 178.397 176.094 0.262 0.000 1.063 639 V CA 1.486 63.884 62.300 0.163 0.000 1.055 639 V CB -0.656 31.128 31.823 -0.065 0.000 0.657 639 V HN 0.244 nan 8.190 nan 0.000 0.455 640 Y N 1.220 121.629 120.300 0.181 0.000 2.145 640 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 640 Y C 2.409 178.440 175.900 0.218 0.000 1.145 640 Y CA 1.605 59.800 58.100 0.158 0.000 1.148 640 Y CB -0.548 37.980 38.460 0.113 0.000 0.981 640 Y HN 0.156 nan 8.280 nan 0.000 0.507 641 A N 0.059 123.110 122.820 0.386 0.000 1.883 641 A HA -0.275 4.045 4.320 0.000 0.000 0.217 641 A C 2.194 179.975 177.584 0.329 0.000 1.186 641 A CA 1.800 54.066 52.037 0.382 0.000 0.624 641 A CB -1.658 17.561 19.000 0.365 0.000 0.822 641 A HN 0.652 nan 8.150 nan 0.000 0.444 642 F N 1.258 121.318 119.950 0.185 0.000 2.120 642 F HA -0.112 4.415 4.527 0.000 0.000 0.300 642 F C 2.323 178.165 175.800 0.070 0.000 1.095 642 F CA 1.535 59.633 58.000 0.164 0.000 1.249 642 F CB -0.756 38.418 39.000 0.291 0.000 0.995 642 F HN 0.214 nan 8.300 nan 0.000 0.480 643 G N 1.010 109.828 108.800 0.030 0.000 2.469 643 G HA2 -0.284 3.676 3.960 0.000 0.000 0.219 643 G HA3 -0.284 3.676 3.960 0.000 0.000 0.219 643 G C 1.650 176.418 174.900 -0.221 0.000 1.150 643 G CA 1.203 46.201 45.100 -0.170 0.000 0.763 643 G HN 0.384 nan 8.290 nan 0.000 0.561 644 I N 1.132 121.570 120.570 -0.219 0.000 2.439 644 I HA -0.078 4.092 4.170 0.000 0.000 0.251 644 I C 2.980 179.108 176.117 0.018 0.000 1.139 644 I CA 1.013 62.197 61.300 -0.193 0.000 1.438 644 I CB -0.753 37.045 38.000 -0.336 0.000 1.085 644 I HN 0.216 nan 8.210 nan 0.000 0.427 645 V N 0.152 120.127 119.914 0.102 0.000 2.719 645 V HA -0.112 4.008 4.120 0.000 0.000 0.252 645 V C 2.280 178.299 176.094 -0.126 0.000 1.065 645 V CA 1.018 63.370 62.300 0.087 0.000 1.086 645 V CB -0.264 31.616 31.823 0.095 0.000 0.700 645 V HN 0.275 nan 8.190 nan 0.000 0.467 646 L N -0.728 120.300 121.223 -0.325 0.000 2.042 646 L HA -0.175 4.165 4.340 0.000 0.000 0.210 646 L C 2.591 179.391 176.870 -0.117 0.000 1.076 646 L CA 2.646 57.316 54.840 -0.285 0.000 0.749 646 L CB -0.906 40.960 42.059 -0.323 0.000 0.893 646 L HN 0.526 nan 8.230 nan 0.000 0.432 647 Y N 1.134 121.320 120.300 -0.190 0.000 2.128 647 Y HA -0.301 4.249 4.550 0.000 0.000 0.284 647 Y C 2.507 178.342 175.900 -0.108 0.000 1.154 647 Y CA 1.943 59.948 58.100 -0.158 0.000 1.149 647 Y CB -0.115 38.219 38.460 -0.211 0.000 0.976 647 Y HN 0.205 nan 8.280 nan 0.000 0.505 648 E N 0.032 120.263 120.200 0.052 0.000 2.110 648 E HA -0.203 4.147 4.350 0.000 0.000 0.193 648 E C 2.208 178.781 176.600 -0.045 0.000 0.988 648 E CA 1.466 57.901 56.400 0.059 0.000 0.804 648 E CB -0.276 29.570 29.700 0.243 0.000 0.745 648 E HN 0.508 nan 8.360 nan 0.000 0.458 649 L N 0.209 121.389 121.223 -0.071 0.000 2.017 649 L HA -0.172 4.168 4.340 0.000 0.000 0.208 649 L C 2.454 179.259 176.870 -0.108 0.000 1.073 649 L CA 0.802 55.589 54.840 -0.089 0.000 0.745 649 L CB -0.281 41.708 42.059 -0.117 0.000 0.894 649 L HN 0.217 nan 8.230 nan 0.000 0.432 650 M N -0.913 118.594 119.600 -0.155 0.000 2.506 650 M HA -0.024 4.456 4.480 0.000 0.000 0.260 650 M C 2.103 178.275 176.300 -0.213 0.000 1.104 650 M CA 1.457 56.661 55.300 -0.160 0.000 1.112 650 M CB -1.103 31.405 32.600 -0.152 0.000 1.401 650 M HN 0.423 nan 8.290 nan 0.000 0.473 651 T N -4.253 110.108 114.554 -0.321 0.000 2.985 651 T HA 0.368 4.718 4.350 0.000 0.000 0.254 651 T C 1.402 175.978 174.700 -0.206 0.000 1.021 651 T CA 0.726 62.619 62.100 -0.346 0.000 0.957 651 T CB 0.209 68.661 68.868 -0.693 0.000 1.047 651 T HN 0.482 nan 8.240 nan 0.000 0.511 652 G N 0.915 109.630 108.800 -0.141 0.000 2.168 652 G HA2 -0.252 3.708 3.960 0.000 0.000 0.257 652 G HA3 -0.252 3.708 3.960 0.000 0.000 0.257 652 G C -0.253 174.666 174.900 0.030 0.000 0.997 652 G CA 0.544 45.612 45.100 -0.054 0.000 0.708 652 G HN 0.864 nan 8.290 nan 0.000 0.520 653 Q N -1.263 118.545 119.800 0.012 0.000 2.379 653 Q HA 0.686 5.026 4.340 0.000 0.000 0.278 653 Q C 0.044 176.048 176.000 0.008 0.000 1.068 653 Q CA -0.978 54.834 55.803 0.015 0.000 0.816 653 Q CB 1.542 30.233 28.738 -0.078 0.000 1.387 653 Q HN 0.255 nan 8.270 nan 0.000 0.413 654 L N 4.296 125.390 121.223 -0.214 0.000 2.417 654 L HA 0.410 4.750 4.340 0.000 0.000 0.268 654 L C -1.918 174.877 176.870 -0.124 0.000 1.158 654 L CA -1.666 53.020 54.840 -0.257 0.000 0.819 654 L CB 0.381 42.188 42.059 -0.419 0.000 1.112 654 L HN 0.511 nan 8.230 nan 0.000 0.458 655 P HA -0.023 nan 4.420 nan 0.000 0.271 655 P C -0.900 175.994 177.300 -0.676 0.000 1.218 655 P CA 0.064 62.659 63.100 -0.842 0.000 0.780 655 P CB 0.397 31.096 31.700 -1.669 0.000 0.901 656 Y N -0.633 119.594 120.300 -0.122 0.000 4.604 656 Y HA -0.264 4.287 4.550 0.000 0.000 0.230 656 Y C 1.884 177.751 175.900 -0.054 0.000 1.066 656 Y CA 0.728 58.778 58.100 -0.083 0.000 1.990 656 Y CB -3.482 34.918 38.460 -0.099 0.000 1.619 656 Y HN 0.479 nan 8.280 nan 0.000 0.649 657 S N 0.417 116.130 115.700 0.021 0.000 2.441 657 S HA -0.278 4.192 4.470 0.000 0.000 0.242 657 S C 1.281 175.900 174.600 0.032 0.000 1.018 657 S CA 1.486 59.690 58.200 0.006 0.000 0.988 657 S CB -0.771 62.418 63.200 -0.018 0.000 0.778 657 S HN 0.861 nan 8.310 nan 0.000 0.498 658 N N 0.102 118.834 118.700 0.052 0.000 2.270 658 N HA 0.292 5.032 4.740 0.000 0.000 0.198 658 N C -0.179 175.357 175.510 0.044 0.000 1.117 658 N CA -0.365 52.710 53.050 0.042 0.000 0.845 658 N CB -0.005 38.506 38.487 0.039 0.000 0.980 658 N HN 0.406 nan 8.380 nan 0.000 0.486 659 I N 1.341 121.945 120.570 0.058 0.000 2.406 659 I HA 0.156 4.326 4.170 0.000 0.000 0.290 659 I C 0.108 176.250 176.117 0.042 0.000 0.999 659 I CA -0.958 60.369 61.300 0.044 0.000 1.124 659 I CB 1.680 39.704 38.000 0.039 0.000 1.289 659 I HN 0.280 nan 8.210 nan 0.000 0.441 660 N N 4.265 122.983 118.700 0.031 0.000 2.234 660 N HA 0.075 4.815 4.740 0.000 0.000 0.227 660 N C -0.186 175.341 175.510 0.028 0.000 1.151 660 N CA -0.380 52.688 53.050 0.029 0.000 0.865 660 N CB 0.485 38.986 38.487 0.024 0.000 1.066 660 N HN 0.503 nan 8.380 nan 0.000 0.515 661 N N 1.368 120.084 118.700 0.027 0.000 2.448 661 N HA 0.144 4.884 4.740 0.000 0.000 0.279 661 N C 0.085 175.613 175.510 0.029 0.000 1.025 661 N CA -0.366 52.699 53.050 0.025 0.000 0.898 661 N CB 2.150 40.648 38.487 0.018 0.000 1.303 661 N HN 0.155 nan 8.380 nan 0.000 0.495 662 R N 2.651 123.171 120.500 0.033 0.000 2.090 662 R HA -0.030 4.310 4.340 0.000 0.000 0.228 662 R C 0.379 176.703 176.300 0.039 0.000 1.110 662 R CA 1.262 57.386 56.100 0.039 0.000 0.973 662 R CB 0.235 30.561 30.300 0.043 0.000 0.869 662 R HN 0.573 nan 8.270 nan 0.000 0.440 663 D N 0.149 120.571 120.400 0.036 0.000 2.183 663 D HA -0.139 4.501 4.640 0.000 0.000 0.203 663 D C 1.884 178.228 176.300 0.074 0.000 0.969 663 D CA 0.752 54.779 54.000 0.045 0.000 0.842 663 D CB 0.055 40.869 40.800 0.023 0.000 0.957 663 D HN 0.228 nan 8.370 nan 0.000 0.484 664 Q N 0.555 120.393 119.800 0.063 0.000 2.084 664 Q HA -0.063 4.277 4.340 0.000 0.000 0.202 664 Q C 2.578 178.630 176.000 0.086 0.000 0.978 664 Q CA 0.512 56.378 55.803 0.105 0.000 0.844 664 Q CB -0.240 28.537 28.738 0.064 0.000 0.898 664 Q HN 0.426 nan 8.270 nan 0.000 0.426 665 I N 0.338 120.913 120.570 0.008 0.000 2.208 665 I HA -0.310 3.860 4.170 0.000 0.000 0.245 665 I C 2.276 178.348 176.117 -0.075 0.000 1.097 665 I CA 1.087 62.334 61.300 -0.089 0.000 1.363 665 I CB -0.344 37.616 38.000 -0.065 0.000 1.051 665 I HN 0.152 nan 8.210 nan 0.000 0.413 666 I N -0.005 120.569 120.570 0.007 0.000 2.163 666 I HA -0.326 3.844 4.170 0.000 0.000 0.240 666 I C 2.523 178.644 176.117 0.006 0.000 1.081 666 I CA 1.471 62.776 61.300 0.009 0.000 1.353 666 I CB -0.397 37.631 38.000 0.047 0.000 1.054 666 I HN 0.119 nan 8.210 nan 0.000 0.407 667 F N 1.380 121.294 119.950 -0.061 0.000 2.091 667 F HA -0.292 4.235 4.527 0.000 0.000 0.299 667 F C 2.426 178.171 175.800 -0.092 0.000 1.103 667 F CA 1.885 59.849 58.000 -0.060 0.000 1.228 667 F CB -0.316 38.673 39.000 -0.018 0.000 0.984 667 F HN -0.064 nan 8.300 nan 0.000 0.477 668 M N -0.787 118.715 119.600 -0.164 0.000 2.132 668 M HA -0.177 4.304 4.480 0.000 0.000 0.263 668 M C 2.031 178.131 176.300 -0.333 0.000 1.065 668 M CA 1.433 56.580 55.300 -0.255 0.000 1.122 668 M CB -0.444 32.134 32.600 -0.037 0.000 1.365 668 M HN 0.035 nan 8.290 nan 0.000 0.411 669 V N 0.026 119.766 119.914 -0.290 0.000 2.343 669 V HA -0.195 3.925 4.120 0.000 0.000 0.247 669 V C 2.531 178.454 176.094 -0.284 0.000 1.051 669 V CA 2.159 64.303 62.300 -0.259 0.000 1.036 669 V CB -1.707 30.006 31.823 -0.184 0.000 0.654 669 V HN 0.636 nan 8.190 nan 0.000 0.451 670 G N -0.157 108.465 108.800 -0.296 0.000 2.446 670 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 670 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 670 G C 1.738 176.390 174.900 -0.413 0.000 1.168 670 G CA 0.541 45.458 45.100 -0.304 0.000 0.771 670 G HN 0.313 nan 8.290 nan 0.000 0.551 671 R N 0.114 120.220 120.500 -0.658 0.000 2.115 671 R HA 0.060 4.400 4.340 0.000 0.000 0.226 671 R C 1.830 177.680 176.300 -0.749 0.000 1.100 671 R CA 0.951 56.531 56.100 -0.867 0.000 0.980 671 R CB -0.495 28.858 30.300 -1.577 0.000 0.875 671 R HN 0.571 nan 8.270 nan 0.000 0.445 672 G N -0.532 107.908 108.800 -0.599 0.000 2.151 672 G HA2 -0.232 3.728 3.960 0.000 0.000 0.156 672 G HA3 -0.232 3.728 3.960 0.000 0.000 0.156 672 G C 0.431 175.217 174.900 -0.189 0.000 1.017 672 G CA -0.095 44.809 45.100 -0.328 0.000 0.686 672 G HN 0.421 nan 8.290 nan 0.000 0.503 673 Y N -0.889 119.301 120.300 -0.183 0.000 2.476 673 Y HA 0.476 5.026 4.550 0.000 0.000 0.283 673 Y C 1.594 177.419 175.900 -0.126 0.000 1.109 673 Y CA -0.051 57.964 58.100 -0.141 0.000 1.246 673 Y CB 0.685 39.054 38.460 -0.151 0.000 1.068 673 Y HN 0.265 nan 8.280 nan 0.000 0.552 674 L N 0.805 122.012 121.223 -0.028 0.000 2.346 674 L HA 0.527 4.867 4.340 0.000 0.000 0.274 674 L C -0.530 176.272 176.870 -0.115 0.000 1.007 674 L CA -0.382 54.385 54.840 -0.122 0.000 0.818 674 L CB 1.891 43.767 42.059 -0.304 0.000 1.284 674 L HN 0.034 nan 8.230 nan 0.000 0.424 675 S N 4.236 119.936 115.700 -0.000 0.000 2.588 675 S HA 0.683 5.153 4.470 0.000 0.000 0.269 675 S C -3.020 171.725 174.600 0.242 0.000 1.157 675 S CA -1.054 57.224 58.200 0.130 0.000 0.824 675 S CB 1.912 65.155 63.200 0.071 0.000 1.126 675 S HN 0.361 nan 8.310 nan 0.000 0.464 676 P HA 0.294 nan 4.420 nan 0.000 0.271 676 P C -1.221 176.058 177.300 -0.034 0.000 1.216 676 P CA 0.029 63.023 63.100 -0.176 0.000 0.776 676 P CB 0.236 31.538 31.700 -0.663 0.000 0.881 677 D N 2.700 123.124 120.400 0.039 0.000 2.374 677 D HA 0.045 4.685 4.640 0.000 0.000 0.240 677 D C 0.885 177.298 176.300 0.188 0.000 1.229 677 D CA 0.093 54.162 54.000 0.114 0.000 0.895 677 D CB 0.115 40.982 40.800 0.112 0.000 1.046 677 D HN 0.251 nan 8.370 nan 0.000 0.498 678 L N 2.443 123.742 121.223 0.126 0.000 2.478 678 L HA -0.067 4.273 4.340 0.000 0.000 0.223 678 L C 2.229 179.134 176.870 0.058 0.000 1.140 678 L CA 0.013 54.923 54.840 0.116 0.000 0.842 678 L CB -0.244 41.859 42.059 0.073 0.000 0.953 678 L HN 0.290 nan 8.230 nan 0.000 0.452 679 S N 0.710 116.439 115.700 0.048 0.000 2.389 679 S HA -0.250 4.221 4.470 0.000 0.000 0.231 679 S C 1.798 176.398 174.600 -0.000 0.000 1.052 679 S CA 1.651 59.864 58.200 0.022 0.000 1.053 679 S CB -0.178 63.036 63.200 0.024 0.000 0.886 679 S HN 0.461 nan 8.310 nan 0.000 0.456 680 K N 1.412 121.812 120.400 0.000 0.000 2.555 680 K HA 0.040 4.361 4.320 0.000 0.000 0.193 680 K C 0.420 176.948 176.600 -0.121 0.000 1.032 680 K CA 0.130 56.383 56.287 -0.056 0.000 1.004 680 K CB -0.331 32.135 32.500 -0.057 0.000 0.804 680 K HN 0.427 nan 8.250 nan 0.000 0.496 681 V N 1.518 121.367 119.914 -0.108 0.000 2.493 681 V HA 0.013 4.133 4.120 0.000 0.000 0.292 681 V C 0.442 176.482 176.094 -0.090 0.000 1.016 681 V CA -0.924 61.299 62.300 -0.128 0.000 1.097 681 V CB 0.008 31.779 31.823 -0.086 0.000 0.947 681 V HN 0.309 nan 8.190 nan 0.000 0.479 682 R N 3.890 124.332 120.500 -0.097 0.000 2.817 682 R HA 0.072 4.412 4.340 0.000 0.000 0.264 682 R C 1.304 177.575 176.300 -0.048 0.000 1.009 682 R CA 0.525 56.585 56.100 -0.067 0.000 1.133 682 R CB 0.320 30.581 30.300 -0.064 0.000 1.013 682 R HN 0.950 nan 8.270 nan 0.000 0.453 683 S N 1.053 116.731 115.700 -0.037 0.000 2.423 683 S HA -0.203 4.268 4.470 0.000 0.000 0.231 683 S C 1.192 175.779 174.600 -0.023 0.000 1.014 683 S CA 1.144 59.327 58.200 -0.027 0.000 0.965 683 S CB -0.703 62.483 63.200 -0.022 0.000 0.785 683 S HN 0.902 nan 8.310 nan 0.000 0.495 684 N N 0.058 118.744 118.700 -0.024 0.000 2.313 684 N HA 0.134 4.874 4.740 0.000 0.000 0.207 684 N C 0.156 175.653 175.510 -0.022 0.000 1.141 684 N CA -0.321 52.717 53.050 -0.019 0.000 0.830 684 N CB -0.187 38.290 38.487 -0.016 0.000 1.008 684 N HN 0.311 nan 8.380 nan 0.000 0.481 685 C N 2.487 121.769 119.300 -0.029 0.000 2.638 685 C HA 0.218 4.678 4.460 0.000 0.000 0.410 685 C C -1.830 173.148 174.990 -0.020 0.000 1.404 685 C CA -1.625 57.375 59.018 -0.030 0.000 1.651 685 C CB -0.486 27.228 27.740 -0.043 0.000 2.495 685 C HN 0.411 nan 8.230 nan 0.000 0.606 686 P HA 0.106 nan 4.420 nan 0.000 0.268 686 P C 0.594 177.890 177.300 -0.007 0.000 1.208 686 P CA 0.027 63.122 63.100 -0.008 0.000 0.777 686 P CB 0.515 32.213 31.700 -0.004 0.000 0.875 687 K N 1.775 122.173 120.400 -0.003 0.000 2.063 687 K HA -0.151 4.169 4.320 0.000 0.000 0.208 687 K C 1.856 178.457 176.600 0.003 0.000 1.048 687 K CA 1.898 58.184 56.287 -0.001 0.000 0.928 687 K CB -1.021 31.480 32.500 0.001 0.000 0.713 687 K HN 0.505 nan 8.250 nan 0.000 0.442 688 A N 1.141 123.964 122.820 0.005 0.000 1.972 688 A HA -0.186 4.135 4.320 0.000 0.000 0.219 688 A C 2.189 179.780 177.584 0.012 0.000 1.169 688 A CA 1.718 53.761 52.037 0.010 0.000 0.635 688 A CB -0.336 18.671 19.000 0.012 0.000 0.810 688 A HN 0.269 nan 8.150 nan 0.000 0.446 689 M N -0.300 119.304 119.600 0.007 0.000 2.156 689 M HA 0.017 4.497 4.480 0.000 0.000 0.264 689 M C 1.888 178.187 176.300 -0.002 0.000 1.067 689 M CA 2.019 57.322 55.300 0.004 0.000 1.131 689 M CB -0.375 32.220 32.600 -0.008 0.000 1.368 689 M HN 0.354 nan 8.290 nan 0.000 0.416 690 K N -0.617 119.780 120.400 -0.005 0.000 2.097 690 K HA -0.199 4.121 4.320 0.000 0.000 0.206 690 K C 2.325 178.929 176.600 0.006 0.000 1.049 690 K CA 1.500 57.785 56.287 -0.003 0.000 0.933 690 K CB -0.139 32.359 32.500 -0.004 0.000 0.717 690 K HN 0.354 nan 8.250 nan 0.000 0.442 691 R N 0.304 120.809 120.500 0.009 0.000 2.115 691 R HA -0.076 4.264 4.340 0.000 0.000 0.226 691 R C 2.260 178.571 176.300 0.017 0.000 1.100 691 R CA 0.852 56.959 56.100 0.013 0.000 0.980 691 R CB -0.089 30.218 30.300 0.012 0.000 0.875 691 R HN 0.194 nan 8.270 nan 0.000 0.445 692 L N 0.408 121.644 121.223 0.021 0.000 2.179 692 L HA -0.002 4.339 4.340 0.000 0.000 0.208 692 L C 2.156 179.045 176.870 0.032 0.000 1.096 692 L CA 1.431 56.291 54.840 0.034 0.000 0.779 692 L CB -0.218 41.872 42.059 0.053 0.000 0.922 692 L HN 0.216 nan 8.230 nan 0.000 0.443 693 M N -0.839 118.769 119.600 0.014 0.000 2.099 693 M HA -0.154 4.326 4.480 0.000 0.000 0.262 693 M C 2.164 178.463 176.300 -0.002 0.000 1.067 693 M CA 1.979 57.275 55.300 -0.006 0.000 1.124 693 M CB -0.143 32.450 32.600 -0.010 0.000 1.353 693 M HN 0.366 nan 8.290 nan 0.000 0.410 694 A N -0.045 122.782 122.820 0.010 0.000 2.015 694 A HA -0.138 4.182 4.320 0.000 0.000 0.219 694 A C 1.829 179.427 177.584 0.023 0.000 1.163 694 A CA 1.501 53.548 52.037 0.016 0.000 0.646 694 A CB -0.609 18.403 19.000 0.019 0.000 0.806 694 A HN 0.535 nan 8.150 nan 0.000 0.448 695 E N -0.415 119.798 120.200 0.023 0.000 2.072 695 E HA -0.148 4.202 4.350 0.000 0.000 0.191 695 E C 2.067 178.689 176.600 0.036 0.000 0.985 695 E CA 1.198 57.614 56.400 0.027 0.000 0.801 695 E CB -0.838 28.874 29.700 0.020 0.000 0.750 695 E HN 0.618 nan 8.360 nan 0.000 0.452 696 C N 0.225 119.544 119.300 0.032 0.000 2.446 696 C HA 0.022 4.482 4.460 0.000 0.000 0.279 696 C C 2.360 177.387 174.990 0.062 0.000 1.366 696 C CA 0.241 59.285 59.018 0.044 0.000 1.763 696 C CB -0.770 27.009 27.740 0.065 0.000 1.929 696 C HN 0.302 nan 8.230 nan 0.000 0.509 697 L N 0.037 121.280 121.223 0.033 0.000 2.667 697 L HA 0.116 4.456 4.340 0.000 0.000 0.232 697 L C 0.513 177.513 176.870 0.218 0.000 1.138 697 L CA 0.078 54.954 54.840 0.061 0.000 0.921 697 L CB -0.348 41.668 42.059 -0.073 0.000 1.180 697 L HN 0.147 nan 8.230 nan 0.000 0.487 698 K N 1.611 122.099 120.400 0.146 0.000 2.511 698 K HA -0.051 4.269 4.320 0.000 0.000 0.280 698 K C 1.022 177.686 176.600 0.106 0.000 1.008 698 K CA 0.335 56.683 56.287 0.102 0.000 1.050 698 K CB 0.689 33.227 32.500 0.063 0.000 0.889 698 K HN 0.161 nan 8.250 nan 0.000 0.484 699 K N 2.251 122.683 120.400 0.053 0.000 2.097 699 K HA -0.123 4.197 4.320 0.000 0.000 0.206 699 K C 0.233 176.805 176.600 -0.046 0.000 1.049 699 K CA 1.261 57.540 56.287 -0.012 0.000 0.933 699 K CB 0.026 32.505 32.500 -0.035 0.000 0.717 699 K HN 0.376 nan 8.250 nan 0.000 0.442 700 K N 1.715 122.102 120.400 -0.022 0.000 2.276 700 K HA 0.083 4.403 4.320 0.000 0.000 0.285 700 K C 1.105 177.698 176.600 -0.012 0.000 1.062 700 K CA -0.218 56.051 56.287 -0.030 0.000 0.918 700 K CB 1.137 33.624 32.500 -0.022 0.000 1.055 700 K HN 0.168 nan 8.250 nan 0.000 0.477 701 R N 1.681 122.166 120.500 -0.025 0.000 2.115 701 R HA -0.094 4.246 4.340 0.000 0.000 0.226 701 R C 0.222 176.526 176.300 0.008 0.000 1.100 701 R CA 1.150 57.249 56.100 -0.003 0.000 0.980 701 R CB -0.050 30.236 30.300 -0.023 0.000 0.875 701 R HN 0.465 nan 8.270 nan 0.000 0.445 702 D N 1.474 121.871 120.400 -0.004 0.000 2.384 702 D HA -0.103 4.537 4.640 0.000 0.000 0.222 702 D C 0.697 177.002 176.300 0.008 0.000 0.976 702 D CA 0.958 54.958 54.000 0.000 0.000 0.915 702 D CB 0.062 40.857 40.800 -0.008 0.000 0.896 702 D HN 0.569 nan 8.370 nan 0.000 0.523 703 E N -0.104 120.103 120.200 0.012 0.000 2.474 703 E HA 0.106 4.456 4.350 0.000 0.000 0.195 703 E C 0.285 176.898 176.600 0.023 0.000 1.039 703 E CA -0.173 56.236 56.400 0.015 0.000 0.881 703 E CB 0.630 30.338 29.700 0.014 0.000 0.970 703 E HN 0.124 nan 8.360 nan 0.000 0.486 704 R N 2.488 123.006 120.500 0.029 0.000 2.357 704 R HA 0.210 4.550 4.340 0.000 0.000 0.296 704 R C -2.241 174.063 176.300 0.007 0.000 1.052 704 R CA -1.730 54.388 56.100 0.029 0.000 0.988 704 R CB 0.346 30.679 30.300 0.054 0.000 1.025 704 R HN -0.027 nan 8.270 nan 0.000 0.469 705 P HA 0.077 nan 4.420 nan 0.000 0.274 705 P C -0.485 176.762 177.300 -0.087 0.000 1.231 705 P CA -0.095 62.982 63.100 -0.040 0.000 0.790 705 P CB 0.834 32.506 31.700 -0.048 0.000 0.951 706 L N 1.313 122.505 121.223 -0.050 0.000 2.431 706 L HA 0.256 4.596 4.340 0.000 0.000 0.260 706 L C 1.870 178.665 176.870 -0.124 0.000 1.098 706 L CA -0.733 54.084 54.840 -0.039 0.000 0.800 706 L CB 0.042 42.149 42.059 0.080 0.000 1.210 706 L HN 0.262 nan 8.230 nan 0.000 0.465 707 F N 0.844 120.780 119.950 -0.023 0.000 2.269 707 F HA -0.058 4.469 4.527 0.000 0.000 0.301 707 F C -0.582 175.156 175.800 -0.104 0.000 1.082 707 F CA 1.229 59.148 58.000 -0.136 0.000 1.360 707 F CB -1.389 37.458 39.000 -0.256 0.000 1.041 707 F HN 0.440 nan 8.300 nan 0.000 0.512 708 P HA -0.233 nan 4.420 nan 0.000 0.215 708 P C 1.694 179.013 177.300 0.032 0.000 1.157 708 P CA 1.686 64.817 63.100 0.052 0.000 0.868 708 P CB -0.096 31.628 31.700 0.040 0.000 0.788 709 Q N -0.506 119.302 119.800 0.014 0.000 2.020 709 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 709 Q C 2.157 178.156 176.000 -0.001 0.000 0.982 709 Q CA 1.515 57.321 55.803 0.004 0.000 0.838 709 Q CB -0.633 28.101 28.738 -0.006 0.000 0.899 709 Q HN 0.169 nan 8.270 nan 0.000 0.423 710 I N 0.702 121.246 120.570 -0.043 0.000 2.194 710 I HA -0.325 3.845 4.170 0.000 0.000 0.246 710 I C 2.369 178.509 176.117 0.038 0.000 1.093 710 I CA 0.707 61.984 61.300 -0.038 0.000 1.355 710 I CB -0.325 37.542 38.000 -0.222 0.000 1.046 710 I HN 0.296 nan 8.210 nan 0.000 0.413 711 L N 1.093 122.347 121.223 0.051 0.000 1.994 711 L HA -0.181 4.159 4.340 0.000 0.000 0.208 711 L C 2.651 179.551 176.870 0.050 0.000 1.071 711 L CA 2.260 57.136 54.840 0.061 0.000 0.745 711 L CB -1.009 41.081 42.059 0.052 0.000 0.892 711 L HN 0.220 nan 8.230 nan 0.000 0.431 712 A N -1.479 121.364 122.820 0.039 0.000 1.892 712 A HA -0.259 4.061 4.320 0.000 0.000 0.218 712 A C 2.384 179.989 177.584 0.034 0.000 1.188 712 A CA 2.350 54.406 52.037 0.032 0.000 0.631 712 A CB -1.108 17.907 19.000 0.026 0.000 0.822 712 A HN 0.549 nan 8.150 nan 0.000 0.447 713 S N -0.396 115.326 115.700 0.037 0.000 2.399 713 S HA -0.074 4.396 4.470 0.000 0.000 0.231 713 S C 1.722 176.351 174.600 0.048 0.000 1.022 713 S CA 1.450 59.673 58.200 0.038 0.000 0.983 713 S CB -0.415 62.809 63.200 0.039 0.000 0.803 713 S HN 0.556 nan 8.310 nan 0.000 0.480 714 I N 0.987 121.596 120.570 0.065 0.000 2.584 714 I HA -0.057 4.113 4.170 0.000 0.000 0.255 714 I C 2.303 178.449 176.117 0.049 0.000 1.145 714 I CA 0.941 62.284 61.300 0.071 0.000 1.462 714 I CB -0.279 37.789 38.000 0.113 0.000 1.102 714 I HN 0.281 nan 8.210 nan 0.000 0.433 715 E N 0.962 121.188 120.200 0.044 0.000 2.152 715 E HA -0.173 4.177 4.350 0.000 0.000 0.192 715 E C 2.227 178.842 176.600 0.025 0.000 0.983 715 E CA 0.760 57.179 56.400 0.032 0.000 0.818 715 E CB 0.116 29.834 29.700 0.031 0.000 0.758 715 E HN 0.417 nan 8.360 nan 0.000 0.467 716 L N 1.066 122.305 121.223 0.026 0.000 2.044 716 L HA -0.118 4.222 4.340 0.000 0.000 0.205 716 L C 2.183 179.063 176.870 0.018 0.000 1.075 716 L CA 0.872 55.724 54.840 0.020 0.000 0.747 716 L CB -0.090 41.981 42.059 0.020 0.000 0.903 716 L HN 0.196 nan 8.230 nan 0.000 0.435 717 L N -1.695 119.540 121.223 0.021 0.000 2.551 717 L HA 0.170 4.510 4.340 0.000 0.000 0.228 717 L C 2.103 178.980 176.870 0.013 0.000 1.153 717 L CA 1.573 56.423 54.840 0.016 0.000 0.851 717 L CB -1.028 41.041 42.059 0.018 0.000 0.959 717 L HN 0.096 nan 8.230 nan 0.000 0.451 718 A N 0.079 122.908 122.820 0.015 0.000 1.943 718 A HA 0.070 4.390 4.320 0.000 0.000 0.213 718 A C 2.428 180.017 177.584 0.009 0.000 1.181 718 A CA 0.557 52.600 52.037 0.011 0.000 0.653 718 A CB -0.314 18.695 19.000 0.013 0.000 0.833 718 A HN 0.410 nan 8.150 nan 0.000 0.451 719 R N 0.180 120.686 120.500 0.010 0.000 2.120 719 R HA -0.060 4.280 4.340 0.000 0.000 0.234 719 R C 1.879 178.183 176.300 0.007 0.000 1.123 719 R CA 1.567 57.672 56.100 0.008 0.000 0.975 719 R CB -0.209 30.096 30.300 0.010 0.000 0.866 719 R HN 0.469 nan 8.270 nan 0.000 0.446 720 S N 0.672 116.377 115.700 0.007 0.000 2.527 720 S HA -0.014 4.456 4.470 0.000 0.000 0.222 720 S C 1.551 176.153 174.600 0.004 0.000 0.985 720 S CA 0.231 58.435 58.200 0.005 0.000 0.921 720 S CB 0.142 63.346 63.200 0.006 0.000 0.772 720 S HN 0.169 nan 8.310 nan 0.000 0.529 721 L N 2.399 123.624 121.223 0.003 0.000 2.168 721 L HA 0.197 4.537 4.340 0.000 0.000 0.203 721 L C -1.447 175.424 176.870 0.000 0.000 1.078 721 L CA 1.014 55.855 54.840 0.001 0.000 0.780 721 L CB -1.114 40.945 42.059 0.001 0.000 0.939 721 L HN 0.035 nan 8.230 nan 0.000 0.451 722 P HA -0.143 nan 4.420 nan 0.000 0.229 722 P C 0.022 177.322 177.300 0.000 0.000 1.150 722 P CA 1.209 64.309 63.100 0.001 0.000 0.765 722 P CB -0.085 31.615 31.700 0.001 0.000 0.783 723 K N 0.000 120.400 120.400 0.001 0.000 2.780 723 K HA 0.000 4.320 4.320 0.000 0.000 0.191 723 K CA 0.000 56.287 56.287 0.000 0.000 0.838 723 K CB 0.000 32.501 32.500 0.001 0.000 1.064 723 K HN 0.000 nan 8.250 nan 0.000 0.543