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 3e20_1_D DATA FIRST_RESID 467 DATA SEQUENCE APFIMPIASK YKDLGTILEG KIEAGSIKKN SNVLVMPINQ TLEVTAIYDE DATA SEQUENCE ADEEISSSIC GDQVRLRVRG DDSDVQTGYV LTSTKNPVHA TTRFIAQIAI DATA SEQUENCE LELPSILTTG YSCVMHIHTA VEEVSFAKLL HKLDKTNRKS KKPPMFATKG DATA SEQUENCE MKIIAELETQ TPVCMERFED YQYMGRFTLR DQGTTVAVGK VVKILD 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 467 A HA 0.000 nan 4.320 nan 0.000 0.244 467 A C 0.000 177.649 177.584 0.109 0.000 1.274 467 A CA 0.000 52.113 52.037 0.126 0.000 0.836 467 A CB 0.000 19.058 19.000 0.097 0.000 0.831 468 P HA 0.695 nan 4.420 nan 0.000 0.290 468 P C -0.621 176.729 177.300 0.084 0.000 1.283 468 P CA -0.665 62.487 63.100 0.086 0.000 0.869 468 P CB 0.613 32.347 31.700 0.058 0.000 1.100 469 F N 2.150 122.078 119.950 -0.036 0.000 2.484 469 F HA 0.417 4.944 4.527 -0.000 0.000 0.360 469 F C -0.309 175.443 175.800 -0.080 0.000 1.101 469 F CA -0.212 57.758 58.000 -0.050 0.000 1.251 469 F CB 0.169 39.147 39.000 -0.038 0.000 1.132 469 F HN 0.110 nan 8.300 nan 0.000 0.570 470 I N 8.332 128.365 120.570 -0.895 0.000 2.571 470 I HA 0.285 4.454 4.170 -0.000 0.000 0.286 470 I C -1.034 174.589 176.117 -0.825 0.000 1.134 470 I CA -0.468 60.385 61.300 -0.744 0.000 1.052 470 I CB 1.840 39.555 38.000 -0.476 0.000 1.237 470 I HN 0.609 nan 8.210 nan 0.000 0.435 471 M N 8.574 127.740 119.600 -0.724 0.000 2.073 471 M HA 0.422 4.901 4.480 -0.000 0.000 0.261 471 M C -2.912 173.249 176.300 -0.232 0.000 0.928 471 M CA -1.320 53.723 55.300 -0.427 0.000 1.006 471 M CB 2.386 34.772 32.600 -0.356 0.000 1.893 471 M HN 0.072 nan 8.290 nan 0.000 0.440 472 P HA 0.179 nan 4.420 nan 0.000 0.270 472 P C -0.501 176.757 177.300 -0.070 0.000 1.242 472 P CA 0.155 63.132 63.100 -0.205 0.000 0.768 472 P CB 0.085 31.602 31.700 -0.305 0.000 0.820 473 I N 2.634 123.188 120.570 -0.027 0.000 2.769 473 I HA -0.089 4.081 4.170 -0.000 0.000 0.285 473 I C 1.508 177.640 176.117 0.026 0.000 1.173 473 I CA 0.364 61.676 61.300 0.020 0.000 1.389 473 I CB 0.337 38.361 38.000 0.041 0.000 1.404 473 I HN 0.428 nan 8.210 nan 0.000 0.544 474 A N 4.666 127.512 122.820 0.043 0.000 1.997 474 A HA 0.193 4.513 4.320 -0.000 0.000 0.212 474 A C 0.915 178.530 177.584 0.052 0.000 1.178 474 A CA 0.581 52.649 52.037 0.052 0.000 0.698 474 A CB 0.229 19.265 19.000 0.059 0.000 0.842 474 A HN 0.615 nan 8.150 nan 0.000 0.458 475 S N -1.030 114.713 115.700 0.071 0.000 2.546 475 S HA 0.577 5.047 4.470 -0.000 0.000 0.274 475 S C -0.852 173.830 174.600 0.138 0.000 1.121 475 S CA -0.757 57.502 58.200 0.097 0.000 0.887 475 S CB 1.979 65.246 63.200 0.111 0.000 1.094 475 S HN 0.414 nan 8.310 nan 0.000 0.474 476 K N 1.918 122.412 120.400 0.156 0.000 2.535 476 K HA 0.559 4.879 4.320 -0.000 0.000 0.250 476 K C -2.062 174.681 176.600 0.239 0.000 0.948 476 K CA -0.624 55.750 56.287 0.146 0.000 0.796 476 K CB 1.328 33.863 32.500 0.058 0.000 1.216 476 K HN 0.834 nan 8.250 nan 0.000 0.432 477 Y N 0.756 121.060 120.300 0.007 0.000 2.552 477 Y HA 0.526 5.076 4.550 -0.000 0.000 0.337 477 Y C -1.023 174.881 175.900 0.006 0.000 1.094 477 Y CA -1.316 56.785 58.100 0.003 0.000 1.028 477 Y CB 1.116 39.575 38.460 -0.001 0.000 1.321 477 Y HN 0.206 nan 8.280 nan 0.000 0.456 478 K N 1.070 121.489 120.400 0.031 0.000 2.209 478 K HA 0.425 4.745 4.320 -0.000 0.000 0.238 478 K C -1.187 175.413 176.600 -0.001 0.000 1.028 478 K CA -0.532 55.730 56.287 -0.042 0.000 0.935 478 K CB 0.839 33.341 32.500 0.003 0.000 1.162 478 K HN 0.947 nan 8.250 nan 0.000 0.485 479 D N 0.303 120.691 120.400 -0.020 0.000 3.497 479 D HA -0.024 4.616 4.640 -0.000 0.000 0.117 479 D C -1.378 174.911 176.300 -0.018 0.000 0.804 479 D CA -0.250 53.756 54.000 0.010 0.000 2.053 479 D CB -0.824 40.012 40.800 0.060 0.000 0.634 479 D HN 0.405 nan 8.370 nan 0.000 0.921 480 L N 1.265 122.482 121.223 -0.010 0.000 3.887 480 L HA 0.077 4.417 4.340 -0.000 0.000 0.546 480 L C 0.923 177.778 176.870 -0.025 0.000 1.196 480 L CA 2.014 56.847 54.840 -0.012 0.000 0.777 480 L CB -1.422 40.633 42.059 -0.006 0.000 1.346 480 L HN 1.079 nan 8.230 nan 0.000 0.810 481 G N -0.702 108.077 108.800 -0.034 0.000 2.640 481 G HA2 0.115 4.074 3.960 -0.000 0.000 0.686 481 G HA3 0.115 4.074 3.960 -0.000 0.000 0.686 481 G C -0.309 174.536 174.900 -0.092 0.000 1.229 481 G CA -0.645 44.428 45.100 -0.046 0.000 0.796 481 G HN 0.345 nan 8.290 nan 0.000 0.654 482 T N 2.123 116.625 114.554 -0.087 0.000 2.897 482 T HA 0.584 4.934 4.350 -0.000 0.000 0.294 482 T C 0.550 175.135 174.700 -0.191 0.000 1.004 482 T CA -0.239 61.782 62.100 -0.132 0.000 1.106 482 T CB 1.190 70.016 68.868 -0.071 0.000 0.949 482 T HN 0.520 nan 8.240 nan 0.000 0.520 483 I N 3.827 124.180 120.570 -0.362 0.000 2.420 483 I HA 0.321 4.490 4.170 -0.000 0.000 0.282 483 I C -0.282 175.710 176.117 -0.209 0.000 1.019 483 I CA -0.667 60.408 61.300 -0.375 0.000 1.130 483 I CB 1.081 38.609 38.000 -0.786 0.000 1.262 483 I HN 0.514 nan 8.210 nan 0.000 0.454 484 L N 6.299 127.492 121.223 -0.049 0.000 2.312 484 L HA 0.453 4.792 4.340 -0.000 0.000 0.281 484 L C 0.113 177.029 176.870 0.075 0.000 1.070 484 L CA -0.571 54.288 54.840 0.031 0.000 0.805 484 L CB 1.238 43.323 42.059 0.044 0.000 1.174 484 L HN 0.575 nan 8.230 nan 0.000 0.434 485 E N 2.037 122.302 120.200 0.108 0.000 2.293 485 E HA 0.864 5.214 4.350 -0.000 0.000 0.270 485 E C -0.633 176.019 176.600 0.087 0.000 0.879 485 E CA -0.625 55.846 56.400 0.117 0.000 0.756 485 E CB 2.307 32.105 29.700 0.163 0.000 1.208 485 E HN 0.622 nan 8.360 nan 0.000 0.428 486 G N 1.378 110.222 108.800 0.073 0.000 2.561 486 G HA2 0.460 4.420 3.960 -0.000 0.000 0.310 486 G HA3 0.460 4.420 3.960 -0.000 0.000 0.310 486 G C -1.588 173.330 174.900 0.030 0.000 1.292 486 G CA -0.897 44.230 45.100 0.044 0.000 0.811 486 G HN 0.602 nan 8.290 nan 0.000 0.482 487 K N 0.549 120.946 120.400 -0.005 0.000 2.450 487 K HA 0.556 4.876 4.320 -0.000 0.000 0.257 487 K C -0.288 176.274 176.600 -0.064 0.000 0.953 487 K CA -0.732 55.538 56.287 -0.029 0.000 0.844 487 K CB 1.113 33.575 32.500 -0.063 0.000 1.103 487 K HN 0.397 nan 8.250 nan 0.000 0.429 488 I N 4.794 125.344 120.570 -0.032 0.000 2.752 488 I HA -0.082 4.088 4.170 -0.000 0.000 0.286 488 I C 0.992 177.045 176.117 -0.107 0.000 1.180 488 I CA 0.265 61.522 61.300 -0.071 0.000 1.404 488 I CB 0.566 38.610 38.000 0.073 0.000 1.389 488 I HN 0.714 nan 8.210 nan 0.000 0.549 489 E N 5.361 125.458 120.200 -0.172 0.000 2.452 489 E HA 0.302 4.651 4.350 -0.000 0.000 0.197 489 E C 0.202 176.739 176.600 -0.105 0.000 1.022 489 E CA 0.111 56.434 56.400 -0.128 0.000 0.890 489 E CB 0.805 30.457 29.700 -0.079 0.000 0.918 489 E HN 0.734 nan 8.360 nan 0.000 0.496 490 A N -0.325 122.407 122.820 -0.147 0.000 2.582 490 A HA 0.571 4.890 4.320 -0.000 0.000 0.297 490 A C 0.162 177.737 177.584 -0.015 0.000 1.059 490 A CA -0.118 51.873 52.037 -0.075 0.000 0.705 490 A CB 0.845 19.747 19.000 -0.162 0.000 1.279 490 A HN 0.190 nan 8.150 nan 0.000 0.404 491 G N 0.415 109.262 108.800 0.080 0.000 2.693 491 G HA2 0.438 4.398 3.960 -0.000 0.000 0.226 491 G HA3 0.438 4.398 3.960 -0.000 0.000 0.226 491 G C 0.134 175.168 174.900 0.222 0.000 1.354 491 G CA 0.335 45.530 45.100 0.158 0.000 0.873 491 G HN 2.679 nan 8.290 nan 0.000 0.562 492 S N -1.599 114.232 115.700 0.218 0.000 2.661 492 S HA 0.806 5.276 4.470 -0.000 0.000 0.285 492 S C -0.935 173.608 174.600 -0.095 0.000 1.138 492 S CA -0.165 58.108 58.200 0.122 0.000 0.855 492 S CB 2.463 65.686 63.200 0.037 0.000 1.136 492 S HN 2.133 nan 8.310 nan 0.000 0.484 493 I N 0.358 120.793 120.570 -0.224 0.000 2.569 493 I HA 0.553 4.722 4.170 -0.000 0.000 0.290 493 I C -1.187 174.781 176.117 -0.249 0.000 1.088 493 I CA -0.682 60.338 61.300 -0.466 0.000 1.047 493 I CB 1.856 39.355 38.000 -0.833 0.000 1.237 493 I HN 0.761 nan 8.210 nan 0.000 0.421 494 K N 5.537 125.805 120.400 -0.221 0.000 2.156 494 K HA 0.371 4.691 4.320 -0.000 0.000 0.250 494 K C -0.608 175.904 176.600 -0.147 0.000 0.955 494 K CA -1.051 55.147 56.287 -0.148 0.000 0.855 494 K CB 1.759 34.192 32.500 -0.112 0.000 1.101 494 K HN 0.616 nan 8.250 nan 0.000 0.434 495 K N 2.338 122.664 120.400 -0.123 0.000 2.489 495 K HA -0.117 4.203 4.320 -0.000 0.000 0.278 495 K C -0.491 176.050 176.600 -0.098 0.000 1.000 495 K CA 0.388 56.605 56.287 -0.117 0.000 1.012 495 K CB 0.158 32.592 32.500 -0.110 0.000 0.903 495 K HN 0.563 nan 8.250 nan 0.000 0.485 496 N N 1.676 120.321 118.700 -0.091 0.000 2.746 496 N HA -0.145 4.595 4.740 -0.000 0.000 0.250 496 N C -1.538 173.925 175.510 -0.078 0.000 1.055 496 N CA 1.124 54.131 53.050 -0.073 0.000 0.699 496 N CB -1.324 37.128 38.487 -0.059 0.000 0.919 496 N HN 0.519 nan 8.380 nan 0.000 0.548 497 S N 0.011 115.653 115.700 -0.096 0.000 2.677 497 S HA 0.544 5.014 4.470 -0.000 0.000 0.304 497 S C 0.052 174.600 174.600 -0.088 0.000 1.108 497 S CA -0.807 57.331 58.200 -0.102 0.000 0.944 497 S CB 1.761 64.870 63.200 -0.153 0.000 1.127 497 S HN 0.216 nan 8.310 nan 0.000 0.511 498 N N 1.818 120.473 118.700 -0.075 0.000 2.444 498 N HA 0.476 5.215 4.740 -0.000 0.000 0.262 498 N C -0.550 174.933 175.510 -0.045 0.000 0.974 498 N CA -0.387 52.632 53.050 -0.051 0.000 0.933 498 N CB 1.426 39.892 38.487 -0.034 0.000 1.137 498 N HN 0.498 nan 8.380 nan 0.000 0.498 499 V N 0.225 120.124 119.914 -0.026 0.000 2.966 499 V HA 0.665 4.785 4.120 -0.000 0.000 0.317 499 V C -0.222 175.893 176.094 0.035 0.000 1.070 499 V CA -0.944 61.372 62.300 0.026 0.000 1.008 499 V CB 1.714 33.580 31.823 0.073 0.000 1.070 499 V HN 0.383 nan 8.190 nan 0.000 0.457 500 L N 2.776 124.032 121.223 0.054 0.000 2.322 500 L HA 0.657 4.997 4.340 -0.000 0.000 0.281 500 L C -0.354 176.527 176.870 0.019 0.000 1.014 500 L CA -0.211 54.642 54.840 0.021 0.000 0.815 500 L CB 1.846 43.907 42.059 0.003 0.000 1.247 500 L HN 0.653 nan 8.230 nan 0.000 0.421 501 V N 6.365 126.279 119.914 0.000 0.000 2.353 501 V HA 0.333 4.452 4.120 -0.000 0.000 0.264 501 V C 0.384 176.422 176.094 -0.093 0.000 1.049 501 V CA -0.368 61.926 62.300 -0.009 0.000 0.896 501 V CB 0.720 32.556 31.823 0.022 0.000 1.025 501 V HN 0.666 nan 8.190 nan 0.000 0.475 502 M N 7.999 127.537 119.600 -0.102 0.000 2.409 502 M HA 0.411 4.891 4.480 -0.000 0.000 0.329 502 M C -1.541 174.575 176.300 -0.305 0.000 1.180 502 M CA -2.713 52.486 55.300 -0.168 0.000 1.053 502 M CB 1.644 34.183 32.600 -0.101 0.000 1.586 502 M HN 0.244 nan 8.290 nan 0.000 0.461 503 P HA 0.102 nan 4.420 nan 0.000 0.251 503 P C 1.115 178.247 177.300 -0.280 0.000 1.223 503 P CA 0.576 63.514 63.100 -0.271 0.000 0.796 503 P CB -0.223 31.357 31.700 -0.200 0.000 1.068 504 I N -3.246 117.072 120.570 -0.420 0.000 3.164 504 I HA -0.045 4.125 4.170 -0.000 0.000 0.278 504 I C 0.336 176.365 176.117 -0.146 0.000 1.320 504 I CA 0.726 61.867 61.300 -0.265 0.000 1.422 504 I CB -1.630 36.211 38.000 -0.265 0.000 1.066 504 I HN -0.134 nan 8.210 nan 0.000 0.503 505 N N 1.261 119.880 118.700 -0.135 0.000 2.725 505 N HA -0.278 4.462 4.740 -0.000 0.000 0.249 505 N C 0.127 175.603 175.510 -0.056 0.000 1.103 505 N CA 1.038 54.038 53.050 -0.082 0.000 0.707 505 N CB -1.126 37.321 38.487 -0.067 0.000 1.043 505 N HN 0.799 nan 8.380 nan 0.000 0.553 506 Q N -0.162 119.606 119.800 -0.054 0.000 2.293 506 Q HA 0.380 4.720 4.340 -0.000 0.000 0.251 506 Q C -0.639 175.352 176.000 -0.015 0.000 0.930 506 Q CA 0.112 55.900 55.803 -0.025 0.000 0.893 506 Q CB 0.875 29.607 28.738 -0.009 0.000 1.215 506 Q HN 0.272 nan 8.270 nan 0.000 0.425 507 T N 4.488 119.036 114.554 -0.009 0.000 2.829 507 T HA 0.613 4.963 4.350 -0.000 0.000 0.282 507 T C -0.511 174.189 174.700 -0.001 0.000 0.990 507 T CA -0.597 61.499 62.100 -0.006 0.000 1.028 507 T CB 0.448 69.310 68.868 -0.010 0.000 0.951 507 T HN 0.492 nan 8.240 nan 0.000 0.460 508 L N 1.693 122.917 121.223 0.002 0.000 2.350 508 L HA 0.582 4.921 4.340 -0.000 0.000 0.260 508 L C -0.017 176.847 176.870 -0.010 0.000 1.015 508 L CA -1.048 53.792 54.840 0.000 0.000 0.821 508 L CB 2.417 44.483 42.059 0.011 0.000 1.370 508 L HN 0.592 nan 8.230 nan 0.000 0.416 509 E N 0.814 121.004 120.200 -0.016 0.000 2.191 509 E HA 0.450 4.800 4.350 -0.000 0.000 0.278 509 E C -1.554 175.027 176.600 -0.032 0.000 0.972 509 E CA -0.660 55.723 56.400 -0.028 0.000 0.804 509 E CB 2.057 31.741 29.700 -0.026 0.000 1.110 509 E HN 0.299 nan 8.360 nan 0.000 0.394 510 V N 4.234 124.117 119.914 -0.052 0.000 2.350 510 V HA 0.139 4.258 4.120 -0.000 0.000 0.276 510 V C 0.953 177.007 176.094 -0.068 0.000 1.028 510 V CA -0.078 62.185 62.300 -0.061 0.000 0.860 510 V CB 1.089 32.854 31.823 -0.096 0.000 0.990 510 V HN 0.916 nan 8.190 nan 0.000 0.453 511 T N 0.722 115.243 114.554 -0.055 0.000 3.085 511 T HA 0.694 5.043 4.350 -0.000 0.000 0.264 511 T C 0.152 174.805 174.700 -0.080 0.000 1.019 511 T CA 0.356 62.423 62.100 -0.055 0.000 0.910 511 T CB 0.431 69.282 68.868 -0.028 0.000 1.059 511 T HN 1.148 nan 8.240 nan 0.000 0.542 512 A N 0.586 123.333 122.820 -0.122 0.000 2.594 512 A HA 0.620 4.940 4.320 -0.000 0.000 0.301 512 A C -1.976 175.410 177.584 -0.331 0.000 1.022 512 A CA -0.947 50.931 52.037 -0.265 0.000 0.738 512 A CB 0.502 19.348 19.000 -0.258 0.000 1.263 512 A HN 0.275 nan 8.150 nan 0.000 0.409 513 I N 1.482 121.773 120.570 -0.465 0.000 2.465 513 I HA 0.605 4.775 4.170 -0.000 0.000 0.291 513 I C -1.202 174.607 176.117 -0.513 0.000 1.014 513 I CA -0.244 60.855 61.300 -0.336 0.000 1.093 513 I CB 1.728 39.623 38.000 -0.174 0.000 1.267 513 I HN 0.564 nan 8.210 nan 0.000 0.431 514 Y N 3.688 123.995 120.300 0.011 0.000 2.361 514 Y HA 0.429 4.979 4.550 -0.000 0.000 0.337 514 Y C -0.093 175.821 175.900 0.023 0.000 0.965 514 Y CA -1.265 56.845 58.100 0.016 0.000 1.091 514 Y CB 1.248 39.722 38.460 0.022 0.000 1.182 514 Y HN 0.617 nan 8.280 nan 0.000 0.450 515 D N 0.405 120.894 120.400 0.149 0.000 2.447 515 D HA 0.067 4.707 4.640 -0.000 0.000 0.265 515 D C 0.624 176.981 176.300 0.095 0.000 1.250 515 D CA -0.404 53.653 54.000 0.095 0.000 1.046 515 D CB 0.654 41.489 40.800 0.058 0.000 1.095 515 D HN 0.629 nan 8.370 nan 0.000 0.555 516 E N -0.817 119.421 120.200 0.064 0.000 2.267 516 E HA -0.144 4.206 4.350 -0.000 0.000 0.197 516 E C 1.501 178.128 176.600 0.045 0.000 0.998 516 E CA 1.134 57.564 56.400 0.050 0.000 0.830 516 E CB -0.209 29.512 29.700 0.035 0.000 0.751 516 E HN 0.561 nan 8.360 nan 0.000 0.491 517 A N 1.018 123.867 122.820 0.049 0.000 2.238 517 A HA -0.058 4.262 4.320 -0.000 0.000 0.208 517 A C 0.089 177.703 177.584 0.050 0.000 1.177 517 A CA 0.312 52.374 52.037 0.042 0.000 0.804 517 A CB 0.131 19.154 19.000 0.037 0.000 0.823 517 A HN 0.103 nan 8.150 nan 0.000 0.482 518 D N -1.152 119.289 120.400 0.069 0.000 3.041 518 D HA -0.131 4.509 4.640 -0.000 0.000 0.220 518 D C -0.113 176.259 176.300 0.120 0.000 1.157 518 D CA 1.630 55.669 54.000 0.065 0.000 0.876 518 D CB -1.065 39.742 40.800 0.011 0.000 1.107 518 D HN 0.654 nan 8.370 nan 0.000 0.422 519 E N 0.397 120.689 120.200 0.154 0.000 2.191 519 E HA 0.407 4.757 4.350 -0.000 0.000 0.274 519 E C -0.237 176.488 176.600 0.208 0.000 0.948 519 E CA -0.656 55.841 56.400 0.162 0.000 0.802 519 E CB 1.172 30.922 29.700 0.084 0.000 1.137 519 E HN 0.211 nan 8.360 nan 0.000 0.397 520 E N 3.477 123.790 120.200 0.188 0.000 2.383 520 E HA 0.301 4.651 4.350 -0.000 0.000 0.264 520 E C -0.439 176.115 176.600 -0.077 0.000 1.050 520 E CA -0.280 56.085 56.400 -0.059 0.000 0.896 520 E CB 0.483 30.117 29.700 -0.111 0.000 0.982 520 E HN 0.512 nan 8.360 nan 0.000 0.424 521 I N 0.469 120.951 120.570 -0.147 0.000 2.969 521 I HA 0.348 4.518 4.170 -0.000 0.000 0.307 521 I C 0.592 176.639 176.117 -0.115 0.000 1.149 521 I CA -0.760 60.485 61.300 -0.092 0.000 1.008 521 I CB 2.106 40.074 38.000 -0.054 0.000 1.232 521 I HN 0.602 nan 8.210 nan 0.000 0.435 522 S N 2.300 117.951 115.700 -0.082 0.000 2.436 522 S HA 0.124 4.594 4.470 -0.000 0.000 0.228 522 S C 0.584 175.133 174.600 -0.086 0.000 1.014 522 S CA 0.720 58.871 58.200 -0.082 0.000 0.950 522 S CB -0.552 62.612 63.200 -0.059 0.000 0.784 522 S HN 1.001 nan 8.310 nan 0.000 0.504 523 S N -0.910 114.746 115.700 -0.074 0.000 2.565 523 S HA 0.636 5.106 4.470 -0.000 0.000 0.274 523 S C -1.171 173.401 174.600 -0.047 0.000 1.144 523 S CA -0.831 57.325 58.200 -0.073 0.000 0.849 523 S CB 1.518 64.678 63.200 -0.067 0.000 1.103 523 S HN 0.091 nan 8.310 nan 0.000 0.455 524 S N 1.453 117.130 115.700 -0.038 0.000 2.502 524 S HA 0.644 5.114 4.470 -0.000 0.000 0.304 524 S C 0.368 174.985 174.600 0.029 0.000 1.097 524 S CA -0.982 57.219 58.200 0.002 0.000 1.045 524 S CB 0.575 63.790 63.200 0.024 0.000 1.019 524 S HN 0.794 nan 8.310 nan 0.000 0.481 525 I N 0.911 121.501 120.570 0.033 0.000 3.418 525 I HA 0.556 4.726 4.170 -0.000 0.000 0.279 525 I C 0.892 177.050 176.117 0.069 0.000 1.143 525 I CA -0.993 60.337 61.300 0.049 0.000 0.983 525 I CB 0.155 38.173 38.000 0.031 0.000 1.558 525 I HN 0.696 nan 8.210 nan 0.000 0.766 526 C N 1.185 120.524 119.300 0.065 0.000 2.563 526 C HA 0.699 5.159 4.460 -0.000 0.000 0.358 526 C C 1.510 176.510 174.990 0.016 0.000 1.336 526 C CA 0.382 59.426 59.018 0.043 0.000 2.454 526 C CB -0.109 27.647 27.740 0.027 0.000 2.448 526 C HN 1.478 nan 8.230 nan 0.000 0.670 527 G N 1.719 110.514 108.800 -0.009 0.000 2.179 527 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.260 527 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.260 527 G C -0.438 174.456 174.900 -0.010 0.000 0.977 527 G CA 0.609 45.696 45.100 -0.022 0.000 0.641 527 G HN 0.947 nan 8.290 nan 0.000 0.533 528 D N 0.119 120.524 120.400 0.008 0.000 2.210 528 D HA 0.543 5.183 4.640 -0.000 0.000 0.249 528 D C 0.348 176.660 176.300 0.019 0.000 1.078 528 D CA -0.063 53.948 54.000 0.019 0.000 0.875 528 D CB 1.227 42.048 40.800 0.035 0.000 1.175 528 D HN 0.203 nan 8.370 nan 0.000 0.440 529 Q N 1.835 121.647 119.800 0.021 0.000 2.377 529 Q HA 0.442 4.782 4.340 -0.000 0.000 0.249 529 Q C -1.016 175.015 176.000 0.051 0.000 1.005 529 Q CA -0.547 55.273 55.803 0.028 0.000 0.912 529 Q CB 0.640 29.390 28.738 0.021 0.000 1.223 529 Q HN 0.337 nan 8.270 nan 0.000 0.459 530 V N 1.080 121.034 119.914 0.066 0.000 3.046 530 V HA 0.737 4.857 4.120 -0.000 0.000 0.316 530 V C -0.668 175.492 176.094 0.111 0.000 1.104 530 V CA -1.190 61.163 62.300 0.088 0.000 1.006 530 V CB 2.320 34.192 31.823 0.083 0.000 1.058 530 V HN 0.657 nan 8.190 nan 0.000 0.440 531 R N 2.123 122.711 120.500 0.147 0.000 2.393 531 R HA 0.712 5.052 4.340 -0.000 0.000 0.315 531 R C -1.169 175.238 176.300 0.179 0.000 0.952 531 R CA -0.508 55.696 56.100 0.173 0.000 0.842 531 R CB 1.652 32.078 30.300 0.209 0.000 1.163 531 R HN 0.753 nan 8.270 nan 0.000 0.450 532 L N 3.345 124.639 121.223 0.117 0.000 2.295 532 L HA 0.529 4.869 4.340 -0.000 0.000 0.285 532 L C 0.178 177.085 176.870 0.062 0.000 1.035 532 L CA -0.780 54.105 54.840 0.075 0.000 0.806 532 L CB 1.647 43.739 42.059 0.055 0.000 1.214 532 L HN 0.429 nan 8.230 nan 0.000 0.426 533 R N 3.219 123.759 120.500 0.067 0.000 2.207 533 R HA 0.565 4.905 4.340 -0.000 0.000 0.334 533 R C -0.903 175.400 176.300 0.004 0.000 1.013 533 R CA -0.488 55.637 56.100 0.043 0.000 0.858 533 R CB 1.157 31.524 30.300 0.113 0.000 1.094 533 R HN 0.527 nan 8.270 nan 0.000 0.457 534 V N 1.510 121.418 119.914 -0.010 0.000 2.881 534 V HA 0.688 4.808 4.120 -0.000 0.000 0.316 534 V C -0.637 175.449 176.094 -0.012 0.000 1.070 534 V CA -1.130 61.164 62.300 -0.010 0.000 0.976 534 V CB 1.762 33.584 31.823 -0.001 0.000 1.038 534 V HN 0.878 nan 8.190 nan 0.000 0.446 535 R N 1.356 121.849 120.500 -0.011 0.000 2.561 535 R HA 0.752 5.092 4.340 -0.000 0.000 0.297 535 R C -0.212 176.084 176.300 -0.007 0.000 0.969 535 R CA 0.480 56.573 56.100 -0.010 0.000 0.879 535 R CB 1.611 31.904 30.300 -0.012 0.000 1.178 535 R HN 1.984 nan 8.270 nan 0.000 0.445 536 G N 2.398 111.195 108.800 -0.005 0.000 2.357 536 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.643 536 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.643 536 G C -1.621 173.281 174.900 0.002 0.000 1.358 536 G CA -0.695 44.403 45.100 -0.002 0.000 0.986 536 G HN 0.653 nan 8.290 nan 0.000 0.620 537 D N 0.070 120.473 120.400 0.004 0.000 2.487 537 D HA 0.370 5.010 4.640 -0.000 0.000 0.243 537 D C 0.899 177.208 176.300 0.016 0.000 1.154 537 D CA 0.830 54.835 54.000 0.008 0.000 0.876 537 D CB 0.992 41.797 40.800 0.008 0.000 1.161 537 D HN 0.596 nan 8.370 nan 0.000 0.478 538 D N -0.318 120.094 120.400 0.020 0.000 2.563 538 D HA -0.042 4.598 4.640 -0.000 0.000 0.256 538 D C 1.185 177.510 176.300 0.040 0.000 1.400 538 D CA 0.088 54.108 54.000 0.034 0.000 0.800 538 D CB -0.496 40.321 40.800 0.027 0.000 1.145 538 D HN 0.193 nan 8.370 nan 0.000 0.501 539 S N -0.134 115.585 115.700 0.032 0.000 2.462 539 S HA -0.239 4.231 4.470 -0.000 0.000 0.243 539 S C 1.019 175.647 174.600 0.047 0.000 1.003 539 S CA 1.311 59.530 58.200 0.031 0.000 0.970 539 S CB -0.312 62.903 63.200 0.024 0.000 0.762 539 S HN 0.128 nan 8.310 nan 0.000 0.510 540 D N 0.380 120.822 120.400 0.070 0.000 2.367 540 D HA 0.237 4.877 4.640 -0.000 0.000 0.207 540 D C -0.117 176.306 176.300 0.206 0.000 1.034 540 D CA 0.009 54.078 54.000 0.116 0.000 0.861 540 D CB 0.272 41.135 40.800 0.104 0.000 0.943 540 D HN 0.231 nan 8.370 nan 0.000 0.515 541 V N 2.904 122.918 119.914 0.167 0.000 2.479 541 V HA 0.116 4.235 4.120 -0.000 0.000 0.281 541 V C 0.232 176.350 176.094 0.040 0.000 1.031 541 V CA 0.315 62.744 62.300 0.214 0.000 1.038 541 V CB 0.499 32.407 31.823 0.142 0.000 0.981 541 V HN 0.131 nan 8.190 nan 0.000 0.478 542 Q N 2.558 122.245 119.800 -0.188 0.000 2.495 542 Q HA 0.430 4.769 4.340 -0.000 0.000 0.287 542 Q C -0.295 175.492 176.000 -0.355 0.000 1.078 542 Q CA -0.868 54.751 55.803 -0.306 0.000 0.793 542 Q CB 1.659 30.181 28.738 -0.361 0.000 1.459 542 Q HN 0.509 nan 8.270 nan 0.000 0.422 543 T N -0.417 114.023 114.554 -0.189 0.000 2.822 543 T HA 0.303 4.652 4.350 -0.000 0.000 0.288 543 T C 1.031 175.641 174.700 -0.150 0.000 0.991 543 T CA 1.821 63.855 62.100 -0.111 0.000 1.176 543 T CB -0.633 68.206 68.868 -0.049 0.000 0.951 543 T HN 0.949 nan 8.240 nan 0.000 0.526 544 G N 3.640 112.403 108.800 -0.062 0.000 2.391 544 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.204 544 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.204 544 G C 0.249 175.228 174.900 0.132 0.000 1.012 544 G CA -0.154 44.958 45.100 0.020 0.000 0.651 544 G HN 0.742 nan 8.290 nan 0.000 0.494 545 Y N 0.344 120.656 120.300 0.020 0.000 2.279 545 Y HA 0.416 4.966 4.550 -0.000 0.000 0.350 545 Y C 0.903 176.770 175.900 -0.055 0.000 1.288 545 Y CA -0.327 57.773 58.100 -0.001 0.000 1.547 545 Y CB 0.848 39.307 38.460 -0.001 0.000 1.381 545 Y HN 0.061 nan 8.280 nan 0.000 0.630 546 V N 2.366 122.342 119.914 0.103 0.000 2.588 546 V HA 0.236 4.356 4.120 -0.000 0.000 0.304 546 V C -0.375 175.704 176.094 -0.026 0.000 1.042 546 V CA -1.018 61.256 62.300 -0.043 0.000 0.877 546 V CB 1.696 33.434 31.823 -0.140 0.000 0.996 546 V HN 0.503 nan 8.190 nan 0.000 0.425 547 L N 3.688 124.893 121.223 -0.031 0.000 2.367 547 L HA 0.598 4.938 4.340 -0.000 0.000 0.275 547 L C 0.399 177.259 176.870 -0.018 0.000 1.129 547 L CA 0.583 55.456 54.840 0.055 0.000 0.839 547 L CB 1.345 43.526 42.059 0.204 0.000 1.133 547 L HN 0.848 nan 8.230 nan 0.000 0.453 548 T N 0.910 115.527 114.554 0.105 0.000 2.787 548 T HA 0.374 4.724 4.350 -0.000 0.000 0.297 548 T C -0.500 174.325 174.700 0.209 0.000 1.221 548 T CA -0.489 61.671 62.100 0.101 0.000 1.006 548 T CB 1.734 70.583 68.868 -0.031 0.000 1.328 548 T HN 0.663 nan 8.240 nan 0.000 0.509 549 S N 0.571 116.381 115.700 0.183 0.000 2.592 549 S HA 0.281 4.751 4.470 -0.000 0.000 0.271 549 S C 1.319 175.947 174.600 0.046 0.000 1.326 549 S CA 0.313 58.583 58.200 0.117 0.000 1.024 549 S CB 0.749 64.012 63.200 0.105 0.000 0.921 549 S HN 0.994 nan 8.310 nan 0.000 0.527 550 T N -0.910 113.657 114.554 0.022 0.000 3.194 550 T HA 0.226 4.576 4.350 -0.000 0.000 0.251 550 T C 0.966 175.663 174.700 -0.004 0.000 1.132 550 T CA -0.108 61.993 62.100 0.002 0.000 1.028 550 T CB -0.156 68.708 68.868 -0.005 0.000 0.976 550 T HN 0.488 nan 8.240 nan 0.000 0.535 551 K N 1.837 122.240 120.400 0.005 0.000 2.225 551 K HA 0.236 4.555 4.320 -0.000 0.000 0.204 551 K C 0.547 177.146 176.600 -0.001 0.000 1.047 551 K CA 0.509 56.797 56.287 0.002 0.000 0.970 551 K CB 0.105 32.611 32.500 0.010 0.000 0.939 551 K HN 0.349 nan 8.250 nan 0.000 0.472 552 N N 2.812 121.517 118.700 0.008 0.000 2.904 552 N HA 0.214 4.953 4.740 -0.000 0.000 0.257 552 N C -2.674 172.823 175.510 -0.022 0.000 1.363 552 N CA -1.043 52.005 53.050 -0.003 0.000 0.856 552 N CB 1.768 40.276 38.487 0.035 0.000 1.166 552 N HN 0.048 nan 8.380 nan 0.000 0.499 553 P HA -0.039 nan 4.420 nan 0.000 0.268 553 P C 0.599 177.839 177.300 -0.101 0.000 1.205 553 P CA -0.068 62.992 63.100 -0.066 0.000 0.771 553 P CB 1.221 32.876 31.700 -0.076 0.000 0.858 554 V N 5.078 124.950 119.914 -0.069 0.000 2.814 554 V HA -0.086 4.033 4.120 -0.000 0.000 0.307 554 V C 0.728 176.807 176.094 -0.024 0.000 1.089 554 V CA 0.248 62.532 62.300 -0.028 0.000 1.212 554 V CB -0.560 31.225 31.823 -0.063 0.000 0.912 554 V HN 0.501 nan 8.190 nan 0.000 0.497 555 H N 4.481 123.547 119.070 -0.007 0.000 2.690 555 H HA 0.546 5.102 4.556 -0.000 0.000 0.365 555 H C 0.212 175.527 175.328 -0.021 0.000 1.142 555 H CA 0.298 56.344 56.048 -0.003 0.000 1.417 555 H CB 1.263 31.035 29.762 0.017 0.000 1.446 555 H HN 0.930 nan 8.280 nan 0.000 0.599 556 A N 1.943 124.810 122.820 0.078 0.000 2.515 556 A HA 0.571 4.891 4.320 -0.000 0.000 0.298 556 A C -0.392 177.207 177.584 0.026 0.000 1.059 556 A CA -0.495 51.556 52.037 0.024 0.000 0.698 556 A CB 2.550 21.538 19.000 -0.020 0.000 1.289 556 A HN 0.647 nan 8.150 nan 0.000 0.404 557 T N -0.903 113.655 114.554 0.006 0.000 2.749 557 T HA 0.548 4.898 4.350 -0.000 0.000 0.310 557 T C 0.479 175.198 174.700 0.033 0.000 1.496 557 T CA 0.535 62.653 62.100 0.029 0.000 1.006 557 T CB 1.101 70.005 68.868 0.059 0.000 1.457 557 T HN 1.337 nan 8.240 nan 0.000 0.497 558 T N -0.291 114.298 114.554 0.058 0.000 2.985 558 T HA 0.445 4.795 4.350 -0.000 0.000 0.254 558 T C 0.669 175.435 174.700 0.109 0.000 1.021 558 T CA -0.224 61.916 62.100 0.068 0.000 0.957 558 T CB 0.173 69.063 68.868 0.036 0.000 1.047 558 T HN 0.383 nan 8.240 nan 0.000 0.511 559 R N 1.032 121.607 120.500 0.124 0.000 2.534 559 R HA 0.676 5.016 4.340 -0.000 0.000 0.301 559 R C -1.684 174.747 176.300 0.218 0.000 0.961 559 R CA -0.755 55.405 56.100 0.101 0.000 0.871 559 R CB 1.821 32.142 30.300 0.035 0.000 1.170 559 R HN 0.425 nan 8.270 nan 0.000 0.446 560 F N 0.446 120.357 119.950 -0.066 0.000 2.678 560 F HA 0.577 5.104 4.527 -0.000 0.000 0.308 560 F C -1.458 174.313 175.800 -0.048 0.000 1.118 560 F CA -1.252 56.715 58.000 -0.055 0.000 0.959 560 F CB 0.969 39.923 39.000 -0.075 0.000 1.305 560 F HN 0.236 nan 8.300 nan 0.000 0.443 561 I N 2.383 122.969 120.570 0.027 0.000 2.437 561 I HA 0.837 5.007 4.170 -0.000 0.000 0.298 561 I C -0.308 175.878 176.117 0.115 0.000 0.984 561 I CA -1.089 60.188 61.300 -0.038 0.000 1.214 561 I CB 1.726 39.738 38.000 0.019 0.000 1.365 561 I HN 0.991 nan 8.210 nan 0.000 0.469 562 A N 5.023 127.890 122.820 0.077 0.000 2.540 562 A HA 0.408 4.728 4.320 -0.000 0.000 0.297 562 A C -0.977 176.688 177.584 0.135 0.000 1.056 562 A CA -0.650 51.517 52.037 0.216 0.000 0.700 562 A CB 1.446 20.753 19.000 0.510 0.000 1.280 562 A HN 0.688 nan 8.150 nan 0.000 0.398 563 Q N 0.459 120.313 119.800 0.090 0.000 2.361 563 Q HA 0.413 4.753 4.340 -0.000 0.000 0.276 563 Q C -0.918 175.080 176.000 -0.004 0.000 1.022 563 Q CA 0.727 56.546 55.803 0.026 0.000 0.898 563 Q CB 0.643 29.364 28.738 -0.029 0.000 1.246 563 Q HN 0.593 nan 8.270 nan 0.000 0.410 564 I N 1.671 122.243 120.570 0.004 0.000 2.529 564 I HA 0.294 4.464 4.170 -0.000 0.000 0.284 564 I C -0.788 175.315 176.117 -0.023 0.000 1.088 564 I CA -0.692 60.605 61.300 -0.005 0.000 1.062 564 I CB 1.830 39.906 38.000 0.126 0.000 1.218 564 I HN 0.538 nan 8.210 nan 0.000 0.442 565 A N 7.221 129.998 122.820 -0.071 0.000 2.347 565 A HA 0.629 4.949 4.320 -0.000 0.000 0.287 565 A C -0.400 177.159 177.584 -0.041 0.000 1.199 565 A CA -0.214 51.787 52.037 -0.060 0.000 0.851 565 A CB -0.054 18.898 19.000 -0.080 0.000 1.118 565 A HN 0.549 nan 8.150 nan 0.000 0.525 566 I N 3.378 123.927 120.570 -0.035 0.000 2.416 566 I HA 0.186 4.355 4.170 -0.000 0.000 0.288 566 I C 0.646 176.742 176.117 -0.034 0.000 1.051 566 I CA 0.509 61.787 61.300 -0.036 0.000 1.375 566 I CB 0.825 38.787 38.000 -0.062 0.000 1.407 566 I HN 0.651 nan 8.210 nan 0.000 0.516 567 L N 4.164 125.373 121.223 -0.024 0.000 2.578 567 L HA 0.349 4.688 4.340 -0.000 0.000 0.193 567 L C 0.473 177.335 176.870 -0.013 0.000 1.422 567 L CA 0.055 54.883 54.840 -0.019 0.000 2.947 567 L CB -0.346 41.704 42.059 -0.015 0.000 2.780 567 L HN 0.363 nan 8.230 nan 0.000 1.031 568 E N 1.459 121.658 120.200 -0.002 0.000 1.893 568 E HA 0.284 4.634 4.350 -0.000 0.000 0.269 568 E C -1.227 175.380 176.600 0.011 0.000 1.129 568 E CA 0.294 56.697 56.400 0.004 0.000 0.904 568 E CB -0.055 29.650 29.700 0.009 0.000 1.077 568 E HN 0.116 nan 8.360 nan 0.000 0.407 569 L N 6.682 127.904 121.223 -0.002 0.000 2.454 569 L HA 0.380 4.720 4.340 -0.000 0.000 0.258 569 L C -2.016 174.854 176.870 0.000 0.000 1.025 569 L CA -1.947 52.889 54.840 -0.007 0.000 0.901 569 L CB 1.561 43.576 42.059 -0.073 0.000 1.210 569 L HN 0.351 nan 8.230 nan 0.000 0.457 570 P HA -0.103 nan 4.420 nan 0.000 0.216 570 P C 0.970 178.279 177.300 0.015 0.000 1.150 570 P CA 0.908 64.022 63.100 0.023 0.000 0.837 570 P CB 0.706 32.426 31.700 0.035 0.000 0.786 571 S N -2.449 113.262 115.700 0.019 0.000 3.769 571 S HA 0.385 4.855 4.470 -0.000 0.000 0.183 571 S C 0.292 174.890 174.600 -0.004 0.000 0.903 571 S CA -0.574 57.630 58.200 0.006 0.000 1.413 571 S CB -0.609 62.596 63.200 0.009 0.000 0.753 571 S HN -0.097 nan 8.310 nan 0.000 0.773 572 I N 0.835 121.398 120.570 -0.011 0.000 3.436 572 I HA 0.607 4.776 4.170 -0.000 0.000 0.296 572 I C -1.783 174.284 176.117 -0.084 0.000 1.143 572 I CA -0.989 60.307 61.300 -0.007 0.000 1.009 572 I CB 1.959 39.934 38.000 -0.041 0.000 1.301 572 I HN 0.440 nan 8.210 nan 0.000 0.503 573 L N 3.511 124.667 121.223 -0.112 0.000 2.611 573 L HA 0.461 4.801 4.340 -0.000 0.000 0.263 573 L C -1.531 175.197 176.870 -0.238 0.000 0.969 573 L CA -0.055 54.563 54.840 -0.370 0.000 0.894 573 L CB 0.820 42.500 42.059 -0.632 0.000 1.229 573 L HN 0.780 nan 8.230 nan 0.000 0.416 574 T N -0.182 114.294 114.554 -0.131 0.000 3.011 574 T HA 0.421 4.771 4.350 -0.000 0.000 0.303 574 T C 0.826 175.522 174.700 -0.006 0.000 0.997 574 T CA 0.419 62.488 62.100 -0.051 0.000 1.007 574 T CB 1.650 70.535 68.868 0.029 0.000 1.017 574 T HN 0.587 nan 8.240 nan 0.000 0.443 575 T N 3.670 118.226 114.554 0.003 0.000 11.097 575 T HA -0.360 3.990 4.350 -0.000 0.000 0.403 575 T C 2.039 176.821 174.700 0.136 0.000 1.451 575 T CA 2.909 65.061 62.100 0.087 0.000 2.349 575 T CB -1.544 67.360 68.868 0.059 0.000 2.818 575 T HN 1.231 nan 8.240 nan 0.000 0.965 576 G N 0.078 108.936 108.800 0.097 0.000 2.535 576 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.218 576 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.218 576 G C 0.403 175.381 174.900 0.129 0.000 1.122 576 G CA 0.430 45.587 45.100 0.095 0.000 0.769 576 G HN 0.739 nan 8.290 nan 0.000 0.549 577 Y N 1.565 121.886 120.300 0.034 0.000 2.721 577 Y HA 0.281 4.831 4.550 -0.000 0.000 0.329 577 Y C 0.634 176.664 175.900 0.217 0.000 1.211 577 Y CA 0.442 58.574 58.100 0.053 0.000 1.512 577 Y CB 0.498 38.865 38.460 -0.155 0.000 1.249 577 Y HN 0.039 nan 8.280 nan 0.000 0.549 578 S N 4.517 120.078 115.700 -0.230 0.000 2.599 578 S HA 0.864 5.334 4.470 -0.000 0.000 0.294 578 S C -0.965 173.508 174.600 -0.213 0.000 1.094 578 S CA 0.062 58.211 58.200 -0.085 0.000 0.931 578 S CB 0.460 63.619 63.200 -0.069 0.000 1.093 578 S HN 1.061 nan 8.310 nan 0.000 0.488 579 C N 0.568 119.863 119.300 -0.008 0.000 3.241 579 C HA 0.691 5.151 4.460 -0.000 0.000 0.354 579 C C -1.423 173.614 174.990 0.078 0.000 1.462 579 C CA -0.786 58.251 59.018 0.032 0.000 1.169 579 C CB -0.121 27.712 27.740 0.155 0.000 1.618 579 C HN 0.617 nan 8.230 nan 0.000 0.429 580 V N 2.261 122.246 119.914 0.118 0.000 2.407 580 V HA 0.585 4.705 4.120 -0.000 0.000 0.278 580 V C 0.165 176.385 176.094 0.210 0.000 1.037 580 V CA -0.039 62.333 62.300 0.119 0.000 0.900 580 V CB 1.359 33.267 31.823 0.142 0.000 0.983 580 V HN 0.959 nan 8.190 nan 0.000 0.459 581 M N 5.553 125.227 119.600 0.124 0.000 2.294 581 M HA 0.513 4.993 4.480 -0.000 0.000 0.335 581 M C -1.240 175.122 176.300 0.103 0.000 1.079 581 M CA -0.302 55.106 55.300 0.181 0.000 0.982 581 M CB 1.185 33.798 32.600 0.022 0.000 1.651 581 M HN 0.734 nan 8.290 nan 0.000 0.437 582 H N 6.470 125.569 119.070 0.049 0.000 2.638 582 H HA 0.352 4.908 4.556 -0.000 0.000 0.303 582 H C 0.419 175.735 175.328 -0.020 0.000 1.034 582 H CA -0.537 55.514 56.048 0.006 0.000 1.225 582 H CB 1.492 31.277 29.762 0.038 0.000 1.394 582 H HN 0.752 nan 8.280 nan 0.000 0.477 583 I N 1.937 122.444 120.570 -0.104 0.000 2.368 583 I HA -0.091 4.079 4.170 -0.000 0.000 0.238 583 I C 1.552 177.476 176.117 -0.322 0.000 1.076 583 I CA 0.801 61.955 61.300 -0.243 0.000 1.397 583 I CB 0.091 37.759 38.000 -0.554 0.000 1.141 583 I HN 0.671 nan 8.210 nan 0.000 0.430 584 H N -2.214 116.781 119.070 -0.126 0.000 4.528 584 H HA 0.156 4.712 4.556 -0.000 0.000 0.354 584 H C 1.196 176.537 175.328 0.022 0.000 1.295 584 H CA 0.024 55.953 56.048 -0.198 0.000 0.752 584 H CB 0.167 29.772 29.762 -0.261 0.000 1.173 584 H HN -0.245 nan 8.280 nan 0.000 0.650 585 T N 0.276 115.093 114.554 0.437 0.000 2.996 585 T HA 0.065 4.415 4.350 -0.000 0.000 0.271 585 T C 0.739 175.575 174.700 0.227 0.000 1.126 585 T CA 0.776 63.037 62.100 0.268 0.000 1.103 585 T CB -1.037 67.924 68.868 0.155 0.000 0.870 585 T HN 0.569 nan 8.240 nan 0.000 0.528 586 A N 0.079 123.092 122.820 0.322 0.000 2.279 586 A HA 0.667 4.987 4.320 -0.000 0.000 0.303 586 A C -0.750 176.786 177.584 -0.080 0.000 1.108 586 A CA -0.498 51.590 52.037 0.085 0.000 0.830 586 A CB 1.301 20.352 19.000 0.085 0.000 1.106 586 A HN 0.258 nan 8.150 nan 0.000 0.493 587 V N 1.157 120.984 119.914 -0.146 0.000 2.668 587 V HA 0.613 4.733 4.120 -0.000 0.000 0.304 587 V C -0.972 174.997 176.094 -0.208 0.000 1.071 587 V CA -0.355 61.761 62.300 -0.306 0.000 0.894 587 V CB 1.777 33.346 31.823 -0.423 0.000 1.008 587 V HN 1.037 nan 8.190 nan 0.000 0.425 588 E N 2.400 122.486 120.200 -0.191 0.000 2.372 588 E HA 0.477 4.827 4.350 -0.000 0.000 0.279 588 E C -0.929 175.630 176.600 -0.069 0.000 0.946 588 E CA -0.752 55.586 56.400 -0.105 0.000 0.769 588 E CB 2.041 31.688 29.700 -0.089 0.000 1.230 588 E HN 0.821 nan 8.360 nan 0.000 0.442 589 E N 2.164 122.340 120.200 -0.041 0.000 2.324 589 E HA 0.409 4.759 4.350 -0.000 0.000 0.271 589 E C -1.301 175.292 176.600 -0.013 0.000 1.028 589 E CA -0.251 56.138 56.400 -0.019 0.000 0.890 589 E CB 0.892 30.584 29.700 -0.015 0.000 1.004 589 E HN 0.194 nan 8.360 nan 0.000 0.431 590 V N 4.058 123.971 119.914 -0.001 0.000 2.876 590 V HA 0.720 4.840 4.120 -0.000 0.000 0.312 590 V C -1.159 174.939 176.094 0.007 0.000 1.085 590 V CA 0.132 62.424 62.300 -0.014 0.000 0.945 590 V CB 2.235 34.033 31.823 -0.042 0.000 1.017 590 V HN 0.950 nan 8.190 nan 0.000 0.428 591 S N 5.026 120.719 115.700 -0.011 0.000 2.548 591 S HA 0.704 5.174 4.470 -0.000 0.000 0.286 591 S C -0.862 173.757 174.600 0.032 0.000 1.098 591 S CA -0.598 57.649 58.200 0.079 0.000 0.930 591 S CB 1.464 64.707 63.200 0.071 0.000 1.070 591 S HN 0.485 nan 8.310 nan 0.000 0.480 592 F N 1.657 121.632 119.950 0.042 0.000 2.484 592 F HA 0.494 5.021 4.527 -0.000 0.000 0.360 592 F C 1.507 177.294 175.800 -0.021 0.000 1.101 592 F CA 0.210 58.211 58.000 0.002 0.000 1.251 592 F CB 0.950 39.980 39.000 0.051 0.000 1.132 592 F HN 0.936 nan 8.300 nan 0.000 0.570 593 A N 3.825 126.682 122.820 0.062 0.000 1.887 593 A HA 0.236 4.556 4.320 -0.000 0.000 0.210 593 A C 0.153 177.764 177.584 0.046 0.000 1.221 593 A CA 0.563 52.617 52.037 0.027 0.000 0.635 593 A CB 0.154 19.130 19.000 -0.040 0.000 0.881 593 A HN 0.694 nan 8.150 nan 0.000 0.456 594 K N -0.681 119.742 120.400 0.039 0.000 2.542 594 K HA 0.573 4.893 4.320 -0.000 0.000 0.259 594 K C -2.068 174.552 176.600 0.033 0.000 0.932 594 K CA -0.763 55.539 56.287 0.024 0.000 0.820 594 K CB 1.826 34.315 32.500 -0.018 0.000 1.345 594 K HN 0.040 nan 8.250 nan 0.000 0.432 595 L N 3.171 124.403 121.223 0.016 0.000 2.265 595 L HA 0.294 4.633 4.340 -0.000 0.000 0.288 595 L C 0.849 177.660 176.870 -0.098 0.000 1.058 595 L CA 0.178 55.012 54.840 -0.010 0.000 0.809 595 L CB 0.602 42.647 42.059 -0.025 0.000 1.179 595 L HN 0.670 nan 8.230 nan 0.000 0.429 596 L N 2.392 123.515 121.223 -0.168 0.000 2.200 596 L HA 0.199 4.539 4.340 -0.000 0.000 0.200 596 L C 0.072 176.522 176.870 -0.700 0.000 1.072 596 L CA 0.332 54.910 54.840 -0.436 0.000 0.787 596 L CB 0.012 41.792 42.059 -0.466 0.000 0.957 596 L HN 0.648 nan 8.230 nan 0.000 0.459 597 H N -2.292 116.772 119.070 -0.010 0.000 2.990 597 H HA 0.458 5.014 4.556 -0.000 0.000 0.343 597 H C -1.007 174.299 175.328 -0.036 0.000 1.270 597 H CA -0.871 55.164 56.048 -0.022 0.000 1.118 597 H CB 1.945 31.697 29.762 -0.016 0.000 1.861 597 H HN -0.213 nan 8.280 nan 0.000 0.544 598 K N 0.691 121.147 120.400 0.095 0.000 2.258 598 K HA 0.688 5.007 4.320 -0.000 0.000 0.236 598 K C -1.545 175.065 176.600 0.016 0.000 1.008 598 K CA -0.674 55.620 56.287 0.012 0.000 0.869 598 K CB 1.146 33.619 32.500 -0.045 0.000 1.171 598 K HN 0.410 nan 8.250 nan 0.000 0.447 599 L N 1.220 122.435 121.223 -0.013 0.000 2.401 599 L HA 0.379 4.719 4.340 -0.000 0.000 0.266 599 L C -0.583 176.269 176.870 -0.030 0.000 0.991 599 L CA -0.516 54.312 54.840 -0.019 0.000 0.818 599 L CB 2.156 44.205 42.059 -0.017 0.000 1.321 599 L HN 0.738 nan 8.230 nan 0.000 0.413 600 D N -0.220 120.163 120.400 -0.029 0.000 2.733 600 D HA 0.292 4.932 4.640 -0.000 0.000 0.239 600 D C 0.959 177.243 176.300 -0.027 0.000 1.225 600 D CA -0.195 53.787 54.000 -0.029 0.000 1.168 600 D CB 0.609 41.392 40.800 -0.028 0.000 1.110 600 D HN 0.390 nan 8.370 nan 0.000 0.440 601 K N -0.332 120.054 120.400 -0.023 0.000 2.020 601 K HA -0.006 4.314 4.320 -0.000 0.000 0.206 601 K C 1.218 177.806 176.600 -0.019 0.000 1.038 601 K CA 0.832 57.107 56.287 -0.021 0.000 0.947 601 K CB -0.429 32.061 32.500 -0.018 0.000 0.744 601 K HN 0.167 nan 8.250 nan 0.000 0.442 602 T N 2.369 116.911 114.554 -0.019 0.000 4.029 602 T HA 0.039 4.389 4.350 -0.000 0.000 0.226 602 T C -0.474 174.213 174.700 -0.021 0.000 0.838 602 T CA -0.257 61.833 62.100 -0.017 0.000 0.907 602 T CB -1.364 67.495 68.868 -0.016 0.000 1.296 602 T HN 0.146 nan 8.240 nan 0.000 0.711 603 N N 2.767 121.454 118.700 -0.022 0.000 2.770 603 N HA -0.167 4.573 4.740 -0.000 0.000 0.283 603 N C -0.172 175.319 175.510 -0.031 0.000 1.009 603 N CA 0.808 53.843 53.050 -0.025 0.000 0.828 603 N CB -0.584 37.890 38.487 -0.022 0.000 0.939 603 N HN 0.676 nan 8.380 nan 0.000 0.580 604 R N 0.494 120.973 120.500 -0.035 0.000 2.596 604 R HA 0.387 4.726 4.340 -0.000 0.000 0.267 604 R C 0.458 176.719 176.300 -0.065 0.000 1.026 604 R CA -0.751 55.320 56.100 -0.048 0.000 1.087 604 R CB 0.924 31.200 30.300 -0.040 0.000 1.132 604 R HN 0.056 nan 8.270 nan 0.000 0.531 605 K N 1.222 121.558 120.400 -0.106 0.000 2.291 605 K HA 0.096 4.416 4.320 -0.000 0.000 0.242 605 K C -0.740 175.781 176.600 -0.132 0.000 1.098 605 K CA -0.186 55.984 56.287 -0.194 0.000 1.036 605 K CB 0.462 32.741 32.500 -0.367 0.000 1.655 605 K HN 0.653 nan 8.250 nan 0.000 0.432 606 S N 1.883 117.565 115.700 -0.031 0.000 2.784 606 S HA -0.095 4.374 4.470 -0.000 0.000 0.322 606 S C 0.939 175.582 174.600 0.073 0.000 1.234 606 S CA 0.071 58.280 58.200 0.014 0.000 1.064 606 S CB 0.811 64.024 63.200 0.022 0.000 0.787 606 S HN 0.657 nan 8.310 nan 0.000 0.506 607 K N 1.631 122.058 120.400 0.045 0.000 2.459 607 K HA 0.065 4.385 4.320 -0.000 0.000 0.193 607 K C -0.287 176.365 176.600 0.086 0.000 1.030 607 K CA 0.470 56.803 56.287 0.077 0.000 1.026 607 K CB 0.055 32.573 32.500 0.030 0.000 0.809 607 K HN 0.544 nan 8.250 nan 0.000 0.504 608 K N 1.753 122.189 120.400 0.059 0.000 2.206 608 K HA 0.243 4.563 4.320 -0.000 0.000 0.264 608 K C -2.596 174.018 176.600 0.023 0.000 0.967 608 K CA -2.351 53.956 56.287 0.034 0.000 0.844 608 K CB 1.443 33.950 32.500 0.013 0.000 1.099 608 K HN -0.067 nan 8.250 nan 0.000 0.441 609 P HA 0.158 nan 4.420 nan 0.000 0.271 609 P C -2.525 174.748 177.300 -0.045 0.000 1.216 609 P CA -1.432 61.638 63.100 -0.050 0.000 0.771 609 P CB 0.006 31.661 31.700 -0.075 0.000 0.864 610 P HA 0.165 nan 4.420 nan 0.000 0.271 610 P C 1.257 178.518 177.300 -0.064 0.000 1.220 610 P CA -0.170 62.866 63.100 -0.107 0.000 0.768 610 P CB 0.283 31.885 31.700 -0.163 0.000 0.848 611 M N 3.194 122.783 119.600 -0.018 0.000 2.213 611 M HA -0.013 4.467 4.480 -0.000 0.000 0.263 611 M C 0.386 176.805 176.300 0.199 0.000 1.062 611 M CA 1.795 57.159 55.300 0.106 0.000 1.105 611 M CB -0.654 32.069 32.600 0.205 0.000 1.385 611 M HN 0.470 nan 8.290 nan 0.000 0.417 612 F N -2.737 117.178 119.950 -0.058 0.000 2.831 612 F HA 0.691 5.218 4.527 -0.000 0.000 0.318 612 F C -1.424 174.316 175.800 -0.100 0.000 1.174 612 F CA -1.410 56.539 58.000 -0.086 0.000 0.918 612 F CB 0.597 39.551 39.000 -0.076 0.000 1.364 612 F HN -0.207 nan 8.300 nan 0.000 0.475 613 A N 0.446 123.211 122.820 -0.092 0.000 2.479 613 A HA 0.864 5.183 4.320 -0.000 0.000 0.296 613 A C -0.986 176.570 177.584 -0.047 0.000 1.121 613 A CA -0.347 51.562 52.037 -0.214 0.000 0.743 613 A CB 1.702 20.574 19.000 -0.213 0.000 1.323 613 A HN 1.180 nan 8.150 nan 0.000 0.415 614 T N -0.428 114.073 114.554 -0.089 0.000 2.841 614 T HA 0.451 4.800 4.350 -0.000 0.000 0.296 614 T C -0.569 174.104 174.700 -0.044 0.000 1.166 614 T CA -0.631 61.463 62.100 -0.009 0.000 1.007 614 T CB 1.129 70.036 68.868 0.064 0.000 1.253 614 T HN 0.847 nan 8.240 nan 0.000 0.511 615 K N 0.565 120.950 120.400 -0.023 0.000 2.561 615 K HA 0.250 4.569 4.320 -0.000 0.000 0.280 615 K C 1.088 177.670 176.600 -0.031 0.000 0.975 615 K CA 1.520 57.791 56.287 -0.027 0.000 1.024 615 K CB -0.473 32.020 32.500 -0.012 0.000 0.883 615 K HN 1.060 nan 8.250 nan 0.000 0.496 616 G N 3.470 112.251 108.800 -0.032 0.000 2.341 616 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.292 616 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.292 616 G C -0.218 174.658 174.900 -0.040 0.000 1.021 616 G CA 0.727 45.808 45.100 -0.032 0.000 0.905 616 G HN 0.580 nan 8.290 nan 0.000 0.508 617 M N -0.502 119.068 119.600 -0.050 0.000 2.253 617 M HA 0.531 5.011 4.480 -0.000 0.000 0.314 617 M C -0.073 176.194 176.300 -0.055 0.000 1.019 617 M CA -0.842 54.422 55.300 -0.061 0.000 0.932 617 M CB 1.055 33.603 32.600 -0.086 0.000 1.606 617 M HN 0.061 nan 8.290 nan 0.000 0.430 618 K N 4.184 124.555 120.400 -0.047 0.000 2.270 618 K HA 0.595 4.914 4.320 -0.000 0.000 0.276 618 K C -0.692 175.890 176.600 -0.030 0.000 1.023 618 K CA -0.114 56.150 56.287 -0.037 0.000 0.955 618 K CB 1.103 33.582 32.500 -0.035 0.000 0.975 618 K HN 0.586 nan 8.250 nan 0.000 0.471 619 I N 2.630 123.195 120.570 -0.008 0.000 2.947 619 I HA 0.404 4.574 4.170 -0.000 0.000 0.301 619 I C -1.956 174.189 176.117 0.048 0.000 1.453 619 I CA -0.870 60.437 61.300 0.011 0.000 0.984 619 I CB 1.885 39.878 38.000 -0.013 0.000 1.333 619 I HN 0.755 nan 8.210 nan 0.000 0.475 620 I N 5.841 126.452 120.570 0.068 0.000 2.439 620 I HA 0.766 4.936 4.170 -0.000 0.000 0.285 620 I C -0.928 175.219 176.117 0.049 0.000 1.021 620 I CA -0.121 61.228 61.300 0.081 0.000 1.091 620 I CB 1.346 39.422 38.000 0.125 0.000 1.242 620 I HN 0.774 nan 8.210 nan 0.000 0.439 621 A N 6.192 129.043 122.820 0.052 0.000 2.443 621 A HA 0.673 4.993 4.320 -0.000 0.000 0.278 621 A C -1.163 176.370 177.584 -0.084 0.000 1.252 621 A CA -0.671 51.384 52.037 0.031 0.000 0.816 621 A CB 1.604 20.735 19.000 0.219 0.000 1.369 621 A HN 0.763 nan 8.150 nan 0.000 0.446 622 E N 0.053 120.183 120.200 -0.117 0.000 2.187 622 E HA 0.551 4.901 4.350 -0.000 0.000 0.268 622 E C -1.938 174.443 176.600 -0.364 0.000 0.896 622 E CA -0.525 55.733 56.400 -0.236 0.000 0.766 622 E CB 1.071 30.690 29.700 -0.135 0.000 1.142 622 E HN 0.376 nan 8.360 nan 0.000 0.408 623 L N 3.367 124.181 121.223 -0.681 0.000 2.346 623 L HA 0.441 4.781 4.340 -0.000 0.000 0.274 623 L C -0.478 176.117 176.870 -0.457 0.000 1.007 623 L CA -0.455 53.941 54.840 -0.740 0.000 0.818 623 L CB 1.818 43.150 42.059 -1.212 0.000 1.284 623 L HN 0.611 nan 8.230 nan 0.000 0.424 624 E N 0.543 120.612 120.200 -0.218 0.000 2.238 624 E HA 0.690 5.039 4.350 -0.000 0.000 0.267 624 E C -0.909 175.680 176.600 -0.019 0.000 0.887 624 E CA -0.691 55.667 56.400 -0.070 0.000 0.769 624 E CB 2.312 31.986 29.700 -0.043 0.000 1.187 624 E HN 0.631 nan 8.360 nan 0.000 0.416 625 T N -0.942 113.626 114.554 0.024 0.000 2.908 625 T HA 0.178 4.528 4.350 -0.000 0.000 0.290 625 T C 0.864 175.571 174.700 0.013 0.000 1.034 625 T CA -0.868 61.243 62.100 0.018 0.000 1.010 625 T CB 1.792 70.676 68.868 0.025 0.000 1.068 625 T HN 0.211 nan 8.240 nan 0.000 0.481 626 Q N 1.285 121.089 119.800 0.007 0.000 2.061 626 Q HA 0.020 4.360 4.340 -0.000 0.000 0.204 626 Q C 1.190 177.198 176.000 0.014 0.000 0.984 626 Q CA 1.776 57.584 55.803 0.009 0.000 0.846 626 Q CB -0.528 28.214 28.738 0.006 0.000 0.902 626 Q HN 0.975 nan 8.270 nan 0.000 0.421 627 T N -1.820 112.745 114.554 0.018 0.000 2.906 627 T HA 0.548 4.898 4.350 -0.000 0.000 0.295 627 T C -2.870 171.843 174.700 0.022 0.000 1.061 627 T CA -2.394 59.720 62.100 0.024 0.000 1.000 627 T CB 2.232 71.126 68.868 0.043 0.000 1.103 627 T HN -0.234 nan 8.240 nan 0.000 0.486 628 P HA 0.328 nan 4.420 nan 0.000 0.265 628 P C -0.685 176.621 177.300 0.009 0.000 1.193 628 P CA -0.444 62.656 63.100 0.001 0.000 0.765 628 P CB 0.595 32.282 31.700 -0.022 0.000 0.823 629 V N 3.951 123.856 119.914 -0.015 0.000 2.789 629 V HA 0.432 4.552 4.120 -0.000 0.000 0.311 629 V C -0.787 175.292 176.094 -0.025 0.000 1.073 629 V CA -0.815 61.479 62.300 -0.009 0.000 0.921 629 V CB 1.489 33.269 31.823 -0.071 0.000 1.009 629 V HN 0.592 nan 8.190 nan 0.000 0.426 630 C N 8.091 127.424 119.300 0.055 0.000 2.637 630 C HA 0.760 5.219 4.460 -0.000 0.000 0.418 630 C C 0.339 175.378 174.990 0.082 0.000 1.319 630 C CA -0.345 58.715 59.018 0.070 0.000 1.949 630 C CB -1.010 26.782 27.740 0.086 0.000 2.639 630 C HN 1.099 nan 8.230 nan 0.000 0.594 631 M N 0.978 120.591 119.600 0.021 0.000 2.732 631 M HA 0.685 5.165 4.480 -0.000 0.000 0.272 631 M C -1.728 174.584 176.300 0.021 0.000 1.203 631 M CA -0.469 54.815 55.300 -0.027 0.000 0.841 631 M CB 1.908 34.360 32.600 -0.247 0.000 1.685 631 M HN 0.399 nan 8.290 nan 0.000 0.492 632 E N 0.865 121.094 120.200 0.049 0.000 2.393 632 E HA 0.515 4.865 4.350 -0.000 0.000 0.273 632 E C -1.375 175.278 176.600 0.089 0.000 0.918 632 E CA -0.903 55.553 56.400 0.093 0.000 0.773 632 E CB 2.695 32.557 29.700 0.270 0.000 1.275 632 E HN 0.664 nan 8.360 nan 0.000 0.451 633 R N 0.834 121.364 120.500 0.051 0.000 2.585 633 R HA -0.028 4.312 4.340 -0.000 0.000 0.275 633 R C 1.115 177.497 176.300 0.136 0.000 1.018 633 R CA 0.082 56.234 56.100 0.086 0.000 1.072 633 R CB 0.136 30.452 30.300 0.028 0.000 0.953 633 R HN 0.477 nan 8.270 nan 0.000 0.419 634 F N 2.572 122.553 119.950 0.052 0.000 2.250 634 F HA -0.214 4.313 4.527 -0.000 0.000 0.301 634 F C 2.001 177.811 175.800 0.017 0.000 1.077 634 F CA 1.778 59.809 58.000 0.051 0.000 1.348 634 F CB 0.020 39.048 39.000 0.047 0.000 1.040 634 F HN 0.648 nan 8.300 nan 0.000 0.509 635 E N -0.548 119.674 120.200 0.036 0.000 2.347 635 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 635 E C 1.115 177.603 176.600 -0.187 0.000 1.008 635 E CA 1.318 57.678 56.400 -0.067 0.000 0.852 635 E CB -0.003 29.703 29.700 0.010 0.000 0.783 635 E HN 0.471 nan 8.360 nan 0.000 0.505 636 D N -1.184 119.087 120.400 -0.216 0.000 2.615 636 D HA 0.016 4.655 4.640 -0.000 0.000 0.259 636 D C -0.343 175.549 176.300 -0.680 0.000 0.999 636 D CA 0.650 54.397 54.000 -0.422 0.000 0.938 636 D CB 0.391 40.980 40.800 -0.351 0.000 1.121 636 D HN 0.115 nan 8.370 nan 0.000 0.487 637 Y N 1.475 121.725 120.300 -0.084 0.000 2.445 637 Y HA 0.242 4.791 4.550 -0.000 0.000 0.332 637 Y C 1.236 177.081 175.900 -0.093 0.000 1.037 637 Y CA -0.555 57.507 58.100 -0.064 0.000 1.296 637 Y CB 1.348 39.812 38.460 0.007 0.000 1.099 637 Y HN -0.265 nan 8.280 nan 0.000 0.496 638 Q N 0.942 120.660 119.800 -0.137 0.000 2.118 638 Q HA -0.311 4.029 4.340 -0.000 0.000 0.211 638 Q C 1.413 177.525 176.000 0.187 0.000 0.998 638 Q CA 2.425 58.064 55.803 -0.273 0.000 0.872 638 Q CB -0.171 28.369 28.738 -0.329 0.000 0.925 638 Q HN 0.866 nan 8.270 nan 0.000 0.414 639 Y N 0.382 120.747 120.300 0.109 0.000 2.224 639 Y HA -0.153 4.397 4.550 -0.000 0.000 0.289 639 Y C 1.887 177.902 175.900 0.191 0.000 1.146 639 Y CA 1.164 59.353 58.100 0.148 0.000 1.182 639 Y CB 0.072 38.591 38.460 0.097 0.000 0.983 639 Y HN 0.085 nan 8.280 nan 0.000 0.524 640 M N -0.859 118.834 119.600 0.155 0.000 2.659 640 M HA 0.132 4.612 4.480 -0.000 0.000 0.243 640 M C 1.785 178.150 176.300 0.108 0.000 1.111 640 M CA 0.957 56.320 55.300 0.106 0.000 1.070 640 M CB -1.063 31.618 32.600 0.135 0.000 1.525 640 M HN 0.422 nan 8.290 nan 0.000 0.517 641 G N 0.007 108.921 108.800 0.189 0.000 2.759 641 G HA2 0.121 4.081 3.960 -0.000 0.000 0.208 641 G HA3 0.121 4.081 3.960 -0.000 0.000 0.208 641 G C 0.697 175.799 174.900 0.338 0.000 1.076 641 G CA -0.393 44.887 45.100 0.300 0.000 0.789 641 G HN 0.307 nan 8.290 nan 0.000 0.546 642 R N -0.163 120.502 120.500 0.274 0.000 2.615 642 R HA 0.565 4.905 4.340 -0.000 0.000 0.270 642 R C -0.778 175.591 176.300 0.114 0.000 1.081 642 R CA -0.132 56.017 56.100 0.081 0.000 1.154 642 R CB 0.483 30.840 30.300 0.095 0.000 1.063 642 R HN 0.330 nan 8.270 nan 0.000 0.519 643 F N -2.706 117.216 119.950 -0.047 0.000 2.708 643 F HA 0.387 4.914 4.527 -0.000 0.000 0.309 643 F C -0.983 174.813 175.800 -0.006 0.000 1.120 643 F CA -1.179 56.795 58.000 -0.044 0.000 0.978 643 F CB 1.181 40.144 39.000 -0.061 0.000 1.283 643 F HN 0.522 nan 8.300 nan 0.000 0.439 644 T N 1.166 115.815 114.554 0.158 0.000 2.918 644 T HA 0.809 5.159 4.350 -0.000 0.000 0.286 644 T C -1.427 173.410 174.700 0.229 0.000 1.026 644 T CA -0.719 61.427 62.100 0.076 0.000 1.031 644 T CB 1.726 70.582 68.868 -0.020 0.000 1.046 644 T HN 0.705 nan 8.240 nan 0.000 0.479 645 L N 2.013 123.354 121.223 0.197 0.000 2.329 645 L HA 0.654 4.994 4.340 -0.000 0.000 0.279 645 L C 0.186 177.167 176.870 0.186 0.000 1.014 645 L CA -0.453 54.543 54.840 0.260 0.000 0.814 645 L CB 1.706 43.960 42.059 0.324 0.000 1.257 645 L HN 0.760 nan 8.230 nan 0.000 0.424 646 R N 1.386 122.010 120.500 0.208 0.000 2.502 646 R HA 0.244 4.584 4.340 -0.000 0.000 0.298 646 R C -0.996 175.405 176.300 0.168 0.000 1.018 646 R CA -0.690 55.502 56.100 0.153 0.000 0.899 646 R CB 1.417 31.775 30.300 0.098 0.000 1.181 646 R HN 0.392 nan 8.270 nan 0.000 0.444 647 D N 2.983 123.483 120.400 0.166 0.000 2.767 647 D HA -0.036 4.604 4.640 -0.000 0.000 0.231 647 D C 0.400 176.752 176.300 0.086 0.000 1.105 647 D CA 0.285 54.362 54.000 0.128 0.000 1.024 647 D CB 0.482 41.385 40.800 0.172 0.000 1.123 647 D HN 0.449 nan 8.370 nan 0.000 0.470 648 Q N 0.384 120.236 119.800 0.087 0.000 2.560 648 Q HA -0.173 4.167 4.340 -0.000 0.000 0.185 648 Q C 1.397 177.431 176.000 0.057 0.000 0.829 648 Q CA 0.492 56.343 55.803 0.081 0.000 1.136 648 Q CB -0.318 28.479 28.738 0.098 0.000 1.125 648 Q HN 0.486 nan 8.270 nan 0.000 0.620 649 G N 0.083 108.914 108.800 0.052 0.000 2.394 649 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.214 649 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.214 649 G C 0.775 175.698 174.900 0.038 0.000 1.176 649 G CA 1.174 46.298 45.100 0.041 0.000 0.786 649 G HN 0.446 nan 8.290 nan 0.000 0.533 650 T N -2.445 112.136 114.554 0.045 0.000 2.762 650 T HA 0.461 4.811 4.350 -0.000 0.000 0.301 650 T C -1.198 173.526 174.700 0.039 0.000 1.299 650 T CA -0.363 61.757 62.100 0.033 0.000 1.005 650 T CB 1.403 70.289 68.868 0.030 0.000 1.377 650 T HN -0.094 nan 8.240 nan 0.000 0.504 651 T N 2.636 117.202 114.554 0.019 0.000 2.782 651 T HA 0.331 4.681 4.350 -0.000 0.000 0.298 651 T C 1.745 176.468 174.700 0.038 0.000 0.944 651 T CA 0.031 62.142 62.100 0.019 0.000 1.001 651 T CB 0.368 69.227 68.868 -0.015 0.000 0.932 651 T HN 0.764 nan 8.240 nan 0.000 0.524 652 V N 0.955 120.915 119.914 0.076 0.000 2.951 652 V HA 0.578 4.698 4.120 -0.000 0.000 0.255 652 V C 0.783 176.905 176.094 0.047 0.000 1.088 652 V CA 0.682 63.025 62.300 0.071 0.000 1.109 652 V CB -0.868 31.028 31.823 0.121 0.000 0.724 652 V HN 0.887 nan 8.190 nan 0.000 0.471 653 A N -0.278 122.578 122.820 0.061 0.000 2.601 653 A HA 0.774 5.094 4.320 -0.000 0.000 0.291 653 A C -0.842 176.738 177.584 -0.006 0.000 1.075 653 A CA 0.062 52.119 52.037 0.032 0.000 0.671 653 A CB 1.616 20.663 19.000 0.079 0.000 1.277 653 A HN 1.399 nan 8.150 nan 0.000 0.417 654 V N -1.534 118.329 119.914 -0.086 0.000 3.113 654 V HA 1.082 5.202 4.120 -0.000 0.000 0.316 654 V C 0.112 175.983 176.094 -0.370 0.000 1.125 654 V CA 0.074 62.246 62.300 -0.212 0.000 1.026 654 V CB 1.499 33.210 31.823 -0.186 0.000 1.080 654 V HN 2.518 nan 8.190 nan 0.000 0.444 655 G N 1.105 109.459 108.800 -0.744 0.000 2.451 655 G HA2 0.597 4.557 3.960 -0.000 0.000 0.292 655 G HA3 0.597 4.557 3.960 -0.000 0.000 0.292 655 G C -1.807 172.439 174.900 -1.090 0.000 1.427 655 G CA -0.794 43.798 45.100 -0.847 0.000 0.792 655 G HN 1.107 nan 8.290 nan 0.000 0.498 656 K N -0.310 119.786 120.400 -0.508 0.000 2.468 656 K HA 0.666 4.985 4.320 -0.000 0.000 0.252 656 K C -0.599 176.144 176.600 0.239 0.000 0.932 656 K CA -0.907 55.266 56.287 -0.191 0.000 0.794 656 K CB 2.738 34.906 32.500 -0.554 0.000 1.241 656 K HN 1.005 nan 8.250 nan 0.000 0.428 657 V N 2.154 122.316 119.914 0.414 0.000 2.572 657 V HA 0.046 4.165 4.120 -0.000 0.000 0.291 657 V C 0.396 176.645 176.094 0.259 0.000 1.039 657 V CA 0.122 62.653 62.300 0.384 0.000 1.055 657 V CB 1.140 33.081 31.823 0.197 0.000 0.969 657 V HN 0.749 nan 8.190 nan 0.000 0.482 658 V N 5.430 125.481 119.914 0.229 0.000 3.570 658 V HA 0.494 4.613 4.120 -0.000 0.000 0.257 658 V C 0.622 176.788 176.094 0.120 0.000 1.272 658 V CA 0.968 63.361 62.300 0.155 0.000 1.079 658 V CB -0.279 31.619 31.823 0.125 0.000 0.829 658 V HN 0.996 nan 8.190 nan 0.000 0.454 659 K N 0.861 121.343 120.400 0.138 0.000 2.589 659 K HA 0.333 4.653 4.320 -0.000 0.000 0.253 659 K C -1.484 175.188 176.600 0.121 0.000 0.974 659 K CA -0.717 55.627 56.287 0.096 0.000 0.835 659 K CB 1.502 34.046 32.500 0.074 0.000 1.272 659 K HN 0.046 nan 8.250 nan 0.000 0.444 660 I N 5.530 126.139 120.570 0.065 0.000 2.452 660 I HA 0.088 4.258 4.170 -0.000 0.000 0.287 660 I C 0.324 176.490 176.117 0.081 0.000 1.079 660 I CA -0.173 61.171 61.300 0.073 0.000 1.387 660 I CB 0.504 38.506 38.000 0.003 0.000 1.404 660 I HN 0.568 nan 8.210 nan 0.000 0.522 661 L N 7.718 129.003 121.223 0.103 0.000 2.389 661 L HA 0.168 4.508 4.340 -0.000 0.000 0.265 661 L C 0.299 177.210 176.870 0.070 0.000 1.167 661 L CA -0.468 54.416 54.840 0.074 0.000 1.045 661 L CB -0.738 41.358 42.059 0.060 0.000 1.351 661 L HN 0.730 nan 8.230 nan 0.000 0.419 662 D N 0.000 120.443 120.400 0.072 0.000 6.856 662 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 662 D CA 0.000 54.043 54.000 0.072 0.000 0.868 662 D CB 0.000 40.830 40.800 0.050 0.000 0.688 662 D HN 0.000 nan 8.370 nan 0.000 0.683