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 2ibg_1_D DATA FIRST_RESID 464 DATA SEQUENCE STYPPTPPNV TRLSDESVML RWMVPRNDGL PIVIFKVQYR MVGKRKNWQT DATA SEQUENCE TNDNIPYGKP KWNSELGKSF TASVTDLKPQ HTYRFRILAV YSNNDNKESN DATA SEQUENCE TSAKFYLQPG AALDPMPVPE LLEIEEYSET AVVLHWSLAS DADEHLITGY DATA SEQUENCE YAYYRPSSSA GEYFKATIEG AHARSFKIAP LETATMYEFK LQSFSAASAS DATA SEQUENCE EFSALKQGRT QRP 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 464 S HA 0.000 nan 4.470 nan 0.000 0.327 464 S C 0.000 174.520 174.600 -0.134 0.000 1.055 464 S CA 0.000 58.152 58.200 -0.080 0.000 1.107 464 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 465 T N -0.095 114.331 114.554 -0.213 0.000 2.890 465 T HA 0.585 4.935 4.350 -0.000 0.000 0.295 465 T C -1.326 173.303 174.700 -0.119 0.000 0.993 465 T CA -0.470 61.373 62.100 -0.428 0.000 0.979 465 T CB 0.844 69.136 68.868 -0.961 0.000 0.967 465 T HN 0.680 nan 8.240 nan 0.000 0.441 466 Y N 5.402 125.754 120.300 0.088 0.000 2.341 466 Y HA 0.433 4.983 4.550 -0.000 0.000 0.340 466 Y C -2.091 174.009 175.900 0.333 0.000 0.997 466 Y CA -2.063 56.153 58.100 0.194 0.000 1.149 466 Y CB 1.498 40.081 38.460 0.206 0.000 1.171 466 Y HN 0.510 nan 8.280 nan 0.000 0.494 467 P HA 0.128 nan 4.420 nan 0.000 0.271 467 P C -2.753 174.771 177.300 0.374 0.000 1.218 467 P CA -1.370 61.871 63.100 0.234 0.000 0.780 467 P CB 0.586 32.301 31.700 0.026 0.000 0.901 468 P HA 0.053 nan 4.420 nan 0.000 0.274 468 P C 0.174 177.638 177.300 0.274 0.000 1.246 468 P CA 0.057 63.386 63.100 0.383 0.000 0.795 468 P CB -0.045 31.840 31.700 0.308 0.000 1.006 469 T N -2.095 112.644 114.554 0.309 0.000 2.813 469 T HA 0.308 4.658 4.350 -0.000 0.000 0.297 469 T C -2.343 172.460 174.700 0.171 0.000 1.036 469 T CA -1.632 60.607 62.100 0.232 0.000 1.044 469 T CB -0.860 68.147 68.868 0.232 0.000 0.993 469 T HN 0.216 nan 8.240 nan 0.000 0.535 470 P HA 0.250 nan 4.420 nan 0.000 0.268 470 P C -2.322 175.059 177.300 0.135 0.000 1.205 470 P CA -1.303 61.862 63.100 0.107 0.000 0.771 470 P CB -0.486 31.284 31.700 0.117 0.000 0.858 471 P HA 0.108 nan 4.420 nan 0.000 0.274 471 P C -0.736 176.629 177.300 0.109 0.000 1.231 471 P CA 0.026 63.205 63.100 0.133 0.000 0.790 471 P CB 0.747 32.465 31.700 0.030 0.000 0.951 472 N N 0.372 119.123 118.700 0.085 0.000 2.417 472 N HA 0.387 5.127 4.740 -0.000 0.000 0.300 472 N C -0.822 174.642 175.510 -0.077 0.000 1.102 472 N CA -0.558 52.517 53.050 0.041 0.000 0.886 472 N CB 1.843 40.369 38.487 0.064 0.000 1.203 472 N HN 0.129 nan 8.380 nan 0.000 0.496 473 V N 0.671 120.503 119.914 -0.138 0.000 2.495 473 V HA 0.533 4.653 4.120 -0.000 0.000 0.298 473 V C 0.363 176.301 176.094 -0.261 0.000 1.031 473 V CA -0.681 61.373 62.300 -0.410 0.000 0.871 473 V CB 1.588 32.940 31.823 -0.785 0.000 0.988 473 V HN 0.865 nan 8.190 nan 0.000 0.432 474 T N 1.766 116.165 114.554 -0.259 0.000 2.908 474 T HA 0.618 4.968 4.350 -0.000 0.000 0.290 474 T C -0.480 174.180 174.700 -0.066 0.000 1.034 474 T CA -0.882 61.197 62.100 -0.036 0.000 1.010 474 T CB 1.936 70.862 68.868 0.097 0.000 1.068 474 T HN 0.682 nan 8.240 nan 0.000 0.481 475 R N 2.368 122.968 120.500 0.166 0.000 2.265 475 R HA 0.441 4.781 4.340 -0.000 0.000 0.314 475 R C 0.373 176.730 176.300 0.094 0.000 1.053 475 R CA -0.599 55.611 56.100 0.182 0.000 0.931 475 R CB 0.392 30.891 30.300 0.333 0.000 1.024 475 R HN 0.818 nan 8.270 nan 0.000 0.457 476 L N 2.213 123.454 121.223 0.029 0.000 2.253 476 L HA 0.132 4.472 4.340 -0.000 0.000 0.205 476 L C 0.622 177.499 176.870 0.012 0.000 1.078 476 L CA 0.460 55.313 54.840 0.022 0.000 0.805 476 L CB 0.088 42.143 42.059 -0.008 0.000 0.963 476 L HN 0.808 nan 8.230 nan 0.000 0.459 477 S N -3.199 112.512 115.700 0.018 0.000 2.683 477 S HA 0.160 4.630 4.470 -0.000 0.000 0.269 477 S C -0.227 174.385 174.600 0.021 0.000 1.165 477 S CA -0.660 57.547 58.200 0.012 0.000 0.840 477 S CB 0.911 64.114 63.200 0.005 0.000 1.169 477 S HN -0.079 nan 8.310 nan 0.000 0.490 478 D N 0.749 121.159 120.400 0.015 0.000 2.221 478 D HA 0.040 4.680 4.640 -0.000 0.000 0.204 478 D C 0.911 177.219 176.300 0.015 0.000 0.982 478 D CA 1.599 55.608 54.000 0.015 0.000 0.857 478 D CB 0.019 40.827 40.800 0.014 0.000 0.934 478 D HN 0.679 nan 8.370 nan 0.000 0.475 479 E N -1.196 119.008 120.200 0.006 0.000 2.660 479 E HA 0.192 4.542 4.350 -0.000 0.000 0.216 479 E C -0.491 176.078 176.600 -0.052 0.000 0.986 479 E CA -0.235 56.158 56.400 -0.012 0.000 1.037 479 E CB 0.979 30.680 29.700 0.002 0.000 1.041 479 E HN 0.084 nan 8.360 nan 0.000 0.480 480 S N -0.544 115.128 115.700 -0.047 0.000 2.547 480 S HA 0.694 5.164 4.470 -0.000 0.000 0.270 480 S C -0.680 173.855 174.600 -0.110 0.000 1.150 480 S CA -0.863 57.284 58.200 -0.089 0.000 0.850 480 S CB 1.688 64.860 63.200 -0.047 0.000 1.118 480 S HN 0.164 nan 8.310 nan 0.000 0.461 481 V N -0.695 119.089 119.914 -0.217 0.000 3.102 481 V HA 0.936 5.056 4.120 -0.000 0.000 0.312 481 V C -0.963 174.910 176.094 -0.368 0.000 1.135 481 V CA -1.019 61.084 62.300 -0.328 0.000 1.022 481 V CB 1.897 33.351 31.823 -0.615 0.000 1.056 481 V HN 1.031 nan 8.190 nan 0.000 0.436 482 M N 2.749 122.101 119.600 -0.414 0.000 2.364 482 M HA 0.698 5.178 4.480 -0.000 0.000 0.334 482 M C -1.203 174.836 176.300 -0.435 0.000 1.107 482 M CA -0.644 54.365 55.300 -0.485 0.000 0.988 482 M CB 1.257 33.396 32.600 -0.768 0.000 1.673 482 M HN 0.741 nan 8.290 nan 0.000 0.441 483 L N 4.415 125.448 121.223 -0.317 0.000 2.329 483 L HA 0.668 5.008 4.340 -0.000 0.000 0.279 483 L C -0.683 176.215 176.870 0.046 0.000 1.014 483 L CA -0.992 53.756 54.840 -0.153 0.000 0.814 483 L CB 1.815 43.817 42.059 -0.096 0.000 1.257 483 L HN 0.647 nan 8.230 nan 0.000 0.424 484 R N 2.110 122.666 120.500 0.093 0.000 2.621 484 R HA 0.660 5.000 4.340 -0.000 0.000 0.292 484 R C -1.428 175.024 176.300 0.254 0.000 0.969 484 R CA -0.449 55.685 56.100 0.055 0.000 0.887 484 R CB 1.822 32.107 30.300 -0.025 0.000 1.180 484 R HN 0.625 nan 8.270 nan 0.000 0.450 485 W N 2.076 123.357 121.300 -0.031 0.000 2.988 485 W HA 0.698 5.358 4.660 -0.000 0.000 0.355 485 W C -1.574 174.989 176.519 0.074 0.000 1.233 485 W CA -1.295 56.049 57.345 -0.002 0.000 1.176 485 W CB 0.931 30.352 29.460 -0.065 0.000 1.477 485 W HN 0.595 nan 8.180 nan 0.000 0.582 486 M N 0.845 120.623 119.600 0.295 0.000 2.631 486 M HA 0.837 5.317 4.480 -0.000 0.000 0.288 486 M C -2.013 174.563 176.300 0.461 0.000 1.260 486 M CA -1.193 54.260 55.300 0.255 0.000 0.842 486 M CB 2.255 34.934 32.600 0.131 0.000 1.743 486 M HN 0.248 nan 8.290 nan 0.000 0.461 487 V N 1.984 122.222 119.914 0.539 0.000 2.357 487 V HA 0.493 4.613 4.120 -0.000 0.000 0.284 487 V C -2.288 174.082 176.094 0.460 0.000 1.018 487 V CA -1.620 61.051 62.300 0.618 0.000 0.841 487 V CB 1.265 33.616 31.823 0.881 0.000 0.991 487 V HN 0.705 nan 8.190 nan 0.000 0.437 488 P HA 0.099 nan 4.420 nan 0.000 0.267 488 P C -0.115 177.044 177.300 -0.234 0.000 1.200 488 P CA -0.260 62.825 63.100 -0.024 0.000 0.772 488 P CB 0.484 32.094 31.700 -0.151 0.000 0.855 489 R N 2.900 123.066 120.500 -0.556 0.000 2.522 489 R HA 0.117 4.457 4.340 -0.000 0.000 0.284 489 R C 0.060 175.979 176.300 -0.636 0.000 1.032 489 R CA 0.560 55.960 56.100 -1.168 0.000 1.049 489 R CB -0.459 29.198 30.300 -1.072 0.000 0.956 489 R HN 0.733 nan 8.270 nan 0.000 0.422 490 N N 0.362 118.827 118.700 -0.392 0.000 2.961 490 N HA 0.043 4.783 4.740 -0.000 0.000 0.245 490 N C -1.258 174.344 175.510 0.152 0.000 1.404 490 N CA -0.805 52.186 53.050 -0.098 0.000 0.880 490 N CB 1.118 39.543 38.487 -0.103 0.000 1.461 490 N HN 0.404 nan 8.380 nan 0.000 0.510 491 D N -1.055 119.414 120.400 0.115 0.000 2.368 491 D HA 0.232 4.872 4.640 -0.000 0.000 0.218 491 D C 0.782 177.165 176.300 0.138 0.000 1.112 491 D CA -0.287 53.795 54.000 0.138 0.000 0.834 491 D CB -0.380 40.469 40.800 0.081 0.000 0.953 491 D HN 0.671 nan 8.370 nan 0.000 0.505 492 G N 0.356 109.261 108.800 0.175 0.000 2.525 492 G HA2 0.388 4.348 3.960 -0.000 0.000 0.276 492 G HA3 0.388 4.348 3.960 -0.000 0.000 0.276 492 G C 0.066 175.046 174.900 0.132 0.000 1.388 492 G CA -0.775 44.413 45.100 0.146 0.000 1.050 492 G HN 0.230 nan 8.290 nan 0.000 0.520 493 L N 1.825 123.103 121.223 0.091 0.000 2.426 493 L HA 0.211 4.551 4.340 -0.000 0.000 0.271 493 L C -1.526 175.440 176.870 0.159 0.000 1.169 493 L CA -1.412 53.485 54.840 0.095 0.000 0.836 493 L CB 0.677 42.768 42.059 0.053 0.000 1.112 493 L HN 0.316 nan 8.230 nan 0.000 0.465 494 P HA 0.120 nan 4.420 nan 0.000 0.269 494 P C -0.661 176.536 177.300 -0.172 0.000 1.215 494 P CA 0.117 63.133 63.100 -0.140 0.000 0.780 494 P CB 0.692 32.279 31.700 -0.188 0.000 0.898 495 I N 1.651 121.921 120.570 -0.500 0.000 2.392 495 I HA 0.103 4.273 4.170 -0.000 0.000 0.295 495 I C 1.673 177.460 176.117 -0.550 0.000 0.985 495 I CA -0.605 60.323 61.300 -0.620 0.000 1.221 495 I CB 1.921 39.495 38.000 -0.710 0.000 1.366 495 I HN 0.167 nan 8.210 nan 0.000 0.467 496 V N 5.205 124.879 119.914 -0.399 0.000 2.672 496 V HA 0.358 4.478 4.120 -0.000 0.000 0.242 496 V C 0.457 176.429 176.094 -0.204 0.000 1.059 496 V CA 0.598 62.759 62.300 -0.232 0.000 1.081 496 V CB 0.098 31.831 31.823 -0.150 0.000 0.752 496 V HN 0.671 nan 8.190 nan 0.000 0.472 497 I N -3.420 116.943 120.570 -0.344 0.000 3.102 497 I HA 0.729 4.899 4.170 -0.000 0.000 0.310 497 I C -1.400 174.386 176.117 -0.551 0.000 1.246 497 I CA -1.078 60.042 61.300 -0.299 0.000 0.979 497 I CB 2.159 40.088 38.000 -0.118 0.000 1.267 497 I HN -0.015 nan 8.210 nan 0.000 0.451 498 F N 1.755 121.655 119.950 -0.082 0.000 2.507 498 F HA 0.695 5.222 4.527 -0.000 0.000 0.327 498 F C 0.058 175.786 175.800 -0.120 0.000 1.068 498 F CA -0.699 57.219 58.000 -0.136 0.000 0.965 498 F CB 1.612 40.522 39.000 -0.150 0.000 1.192 498 F HN 0.235 nan 8.300 nan 0.000 0.476 499 K N 1.349 121.766 120.400 0.028 0.000 2.267 499 K HA 0.722 5.042 4.320 -0.000 0.000 0.246 499 K C -1.216 175.331 176.600 -0.088 0.000 0.954 499 K CA -0.828 55.445 56.287 -0.025 0.000 0.824 499 K CB 2.668 35.138 32.500 -0.050 0.000 1.167 499 K HN 0.360 nan 8.250 nan 0.000 0.431 500 V N 2.310 122.188 119.914 -0.061 0.000 2.459 500 V HA 0.355 4.475 4.120 -0.000 0.000 0.295 500 V C -0.308 175.803 176.094 0.028 0.000 1.029 500 V CA -0.792 61.470 62.300 -0.063 0.000 0.874 500 V CB 1.686 33.497 31.823 -0.020 0.000 0.985 500 V HN 0.600 nan 8.190 nan 0.000 0.438 501 Q N 3.061 122.892 119.800 0.051 0.000 2.377 501 Q HA 0.683 5.023 4.340 -0.000 0.000 0.271 501 Q C -1.670 174.582 176.000 0.420 0.000 1.077 501 Q CA -0.734 55.151 55.803 0.137 0.000 0.820 501 Q CB 3.094 31.806 28.738 -0.044 0.000 1.347 501 Q HN 0.831 nan 8.270 nan 0.000 0.444 502 Y N -1.390 119.120 120.300 0.350 0.000 2.588 502 Y HA 0.792 5.342 4.550 -0.000 0.000 0.343 502 Y C -1.305 174.604 175.900 0.017 0.000 1.065 502 Y CA -1.364 56.818 58.100 0.137 0.000 1.038 502 Y CB 1.418 39.788 38.460 -0.150 0.000 1.297 502 Y HN 0.656 nan 8.280 nan 0.000 0.467 503 R N 2.541 122.946 120.500 -0.159 0.000 2.668 503 R HA 0.666 5.006 4.340 -0.000 0.000 0.272 503 R C -1.493 174.696 176.300 -0.185 0.000 1.019 503 R CA -1.067 54.844 56.100 -0.315 0.000 0.894 503 R CB 1.982 31.736 30.300 -0.910 0.000 1.228 503 R HN 0.953 nan 8.270 nan 0.000 0.460 504 M N 1.474 120.952 119.600 -0.204 0.000 2.249 504 M HA 0.432 4.912 4.480 -0.000 0.000 0.351 504 M C 0.204 176.321 176.300 -0.305 0.000 1.180 504 M CA -1.086 53.964 55.300 -0.417 0.000 1.127 504 M CB 1.688 33.893 32.600 -0.657 0.000 1.546 504 M HN 0.514 nan 8.290 nan 0.000 0.461 505 V N 1.353 121.117 119.914 -0.250 0.000 2.614 505 V HA 0.954 5.074 4.120 -0.000 0.000 0.291 505 V C 0.355 176.373 176.094 -0.126 0.000 1.049 505 V CA 0.755 62.958 62.300 -0.163 0.000 1.038 505 V CB -0.087 31.677 31.823 -0.100 0.000 0.980 505 V HN 1.317 nan 8.190 nan 0.000 0.481 506 G N 3.936 112.674 108.800 -0.104 0.000 2.302 506 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.264 506 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.264 506 G C -0.046 174.805 174.900 -0.082 0.000 1.335 506 G CA -0.154 44.900 45.100 -0.077 0.000 0.982 506 G HN 0.700 nan 8.290 nan 0.000 0.473 507 K N -0.068 120.292 120.400 -0.068 0.000 2.155 507 K HA 0.038 4.357 4.320 -0.000 0.000 0.203 507 K C 1.085 177.636 176.600 -0.082 0.000 1.052 507 K CA 0.551 56.800 56.287 -0.064 0.000 0.948 507 K CB -0.035 32.437 32.500 -0.046 0.000 0.728 507 K HN 0.282 nan 8.250 nan 0.000 0.448 508 R N 1.708 122.147 120.500 -0.101 0.000 2.459 508 R HA 0.028 4.368 4.340 -0.000 0.000 0.301 508 R C 0.439 176.640 176.300 -0.164 0.000 1.286 508 R CA 0.270 56.298 56.100 -0.119 0.000 1.046 508 R CB 0.207 30.433 30.300 -0.124 0.000 1.071 508 R HN -0.006 nan 8.270 nan 0.000 0.512 509 K N 1.249 121.551 120.400 -0.163 0.000 2.399 509 K HA 0.087 4.407 4.320 -0.000 0.000 0.204 509 K C -0.338 176.095 176.600 -0.278 0.000 1.023 509 K CA -0.131 56.014 56.287 -0.237 0.000 1.127 509 K CB 0.427 32.814 32.500 -0.188 0.000 0.856 509 K HN 0.500 nan 8.250 nan 0.000 0.514 510 N N 0.825 119.411 118.700 -0.190 0.000 2.438 510 N HA -0.032 4.708 4.740 -0.000 0.000 0.267 510 N C -0.868 174.526 175.510 -0.194 0.000 1.222 510 N CA -0.236 52.734 53.050 -0.134 0.000 0.930 510 N CB 0.363 38.806 38.487 -0.073 0.000 1.083 510 N HN 0.060 nan 8.380 nan 0.000 0.476 511 W N 2.009 123.242 121.300 -0.112 0.000 2.343 511 W HA -0.037 4.623 4.660 -0.000 0.000 0.337 511 W C 0.588 176.970 176.519 -0.228 0.000 1.320 511 W CA -0.265 56.984 57.345 -0.160 0.000 1.290 511 W CB 0.390 29.780 29.460 -0.116 0.000 1.206 511 W HN 0.230 nan 8.180 nan 0.000 0.565 512 Q N 2.327 122.039 119.800 -0.147 0.000 2.274 512 Q HA 0.445 4.785 4.340 -0.000 0.000 0.260 512 Q C -0.532 175.321 176.000 -0.245 0.000 0.974 512 Q CA -0.576 55.027 55.803 -0.333 0.000 0.876 512 Q CB 1.839 30.101 28.738 -0.795 0.000 1.297 512 Q HN 0.307 nan 8.270 nan 0.000 0.446 513 T N 1.515 115.996 114.554 -0.122 0.000 2.792 513 T HA 0.379 4.729 4.350 -0.000 0.000 0.280 513 T C 0.232 174.931 174.700 -0.002 0.000 0.990 513 T CA -0.653 61.419 62.100 -0.046 0.000 0.960 513 T CB 1.147 69.995 68.868 -0.034 0.000 0.939 513 T HN 0.650 nan 8.240 nan 0.000 0.439 514 T N 1.150 115.736 114.554 0.053 0.000 2.828 514 T HA 0.193 4.543 4.350 -0.000 0.000 0.290 514 T C 1.309 176.032 174.700 0.038 0.000 1.019 514 T CA -0.735 61.413 62.100 0.080 0.000 1.031 514 T CB 0.570 69.510 68.868 0.119 0.000 1.001 514 T HN 0.389 nan 8.240 nan 0.000 0.531 515 N N 0.845 119.566 118.700 0.034 0.000 2.244 515 N HA -0.060 4.680 4.740 -0.000 0.000 0.183 515 N C 0.048 175.564 175.510 0.009 0.000 1.016 515 N CA 0.706 53.765 53.050 0.015 0.000 0.866 515 N CB -0.316 38.177 38.487 0.010 0.000 0.980 515 N HN 0.703 nan 8.380 nan 0.000 0.430 516 D N 1.622 122.032 120.400 0.016 0.000 2.455 516 D HA 0.028 4.668 4.640 -0.000 0.000 0.241 516 D C -0.307 176.009 176.300 0.028 0.000 1.138 516 D CA 0.468 54.477 54.000 0.015 0.000 0.877 516 D CB 0.309 41.120 40.800 0.019 0.000 1.187 516 D HN 0.147 nan 8.370 nan 0.000 0.451 517 N N 1.937 120.655 118.700 0.030 0.000 2.707 517 N HA 0.217 4.957 4.740 -0.000 0.000 0.235 517 N C -0.644 174.920 175.510 0.090 0.000 1.028 517 N CA -0.580 52.495 53.050 0.042 0.000 0.906 517 N CB 0.658 39.157 38.487 0.020 0.000 1.131 517 N HN 0.213 nan 8.380 nan 0.000 0.509 518 I N 3.472 124.129 120.570 0.146 0.000 2.581 518 I HA 0.069 4.239 4.170 -0.000 0.000 0.285 518 I C -1.767 174.489 176.117 0.231 0.000 1.129 518 I CA -1.752 59.691 61.300 0.238 0.000 1.397 518 I CB -0.210 37.999 38.000 0.349 0.000 1.399 518 I HN 0.329 nan 8.210 nan 0.000 0.537 519 P HA 0.028 nan 4.420 nan 0.000 0.282 519 P C 0.273 177.713 177.300 0.232 0.000 1.249 519 P CA -0.252 62.954 63.100 0.176 0.000 0.806 519 P CB 0.754 32.563 31.700 0.183 0.000 0.984 520 Y N 3.027 123.356 120.300 0.048 0.000 2.293 520 Y HA 0.006 4.556 4.550 -0.000 0.000 0.291 520 Y C 1.638 177.702 175.900 0.273 0.000 1.137 520 Y CA 2.300 60.506 58.100 0.176 0.000 1.202 520 Y CB -0.636 37.801 38.460 -0.038 0.000 0.990 520 Y HN 0.779 nan 8.280 nan 0.000 0.537 521 G N 0.857 109.805 108.800 0.247 0.000 2.601 521 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.252 521 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.252 521 G C -0.669 174.297 174.900 0.110 0.000 1.294 521 G CA 0.125 45.284 45.100 0.098 0.000 0.912 521 G HN 0.400 nan 8.290 nan 0.000 0.574 522 K N 1.052 121.460 120.400 0.013 0.000 2.385 522 K HA 0.656 4.976 4.320 -0.000 0.000 0.248 522 K C -2.117 174.457 176.600 -0.045 0.000 0.955 522 K CA -1.446 54.843 56.287 0.004 0.000 0.816 522 K CB 2.715 35.216 32.500 0.002 0.000 1.250 522 K HN 0.470 nan 8.250 nan 0.000 0.434 523 P HA 0.169 nan 4.420 nan 0.000 0.312 523 P C -0.001 177.280 177.300 -0.032 0.000 1.308 523 P CA -0.407 62.678 63.100 -0.025 0.000 0.743 523 P CB 0.729 32.420 31.700 -0.014 0.000 1.364 524 K N -1.196 119.135 120.400 -0.114 0.000 2.025 524 K HA -0.066 4.254 4.320 -0.000 0.000 0.207 524 K C -0.085 176.216 176.600 -0.499 0.000 1.049 524 K CA 1.338 57.412 56.287 -0.355 0.000 0.933 524 K CB -0.084 32.022 32.500 -0.655 0.000 0.714 524 K HN 0.417 nan 8.250 nan 0.000 0.438 525 W N 1.136 122.510 121.300 0.122 0.000 2.739 525 W HA 0.218 4.878 4.660 -0.000 0.000 0.331 525 W C 0.224 176.736 176.519 -0.011 0.000 1.049 525 W CA -1.137 56.244 57.345 0.061 0.000 1.234 525 W CB 0.872 30.367 29.460 0.059 0.000 1.404 525 W HN 0.057 nan 8.180 nan 0.000 0.477 526 N N 0.748 119.541 118.700 0.154 0.000 2.251 526 N HA 0.150 4.890 4.740 -0.000 0.000 0.217 526 N C -0.369 175.169 175.510 0.046 0.000 1.124 526 N CA 0.043 53.115 53.050 0.037 0.000 0.843 526 N CB 0.353 38.795 38.487 -0.076 0.000 1.024 526 N HN 0.335 nan 8.380 nan 0.000 0.501 527 S N -1.776 113.980 115.700 0.094 0.000 2.656 527 S HA 0.251 4.721 4.470 -0.000 0.000 0.265 527 S C -0.034 174.582 174.600 0.026 0.000 1.132 527 S CA -0.699 57.528 58.200 0.046 0.000 0.819 527 S CB 0.717 63.927 63.200 0.017 0.000 1.119 527 S HN -0.144 nan 8.310 nan 0.000 0.476 528 E N 0.420 120.610 120.200 -0.017 0.000 2.268 528 E HA 0.048 4.398 4.350 -0.000 0.000 0.195 528 E C 1.596 178.109 176.600 -0.145 0.000 0.995 528 E CA 0.894 57.250 56.400 -0.072 0.000 0.836 528 E CB -0.408 29.261 29.700 -0.052 0.000 0.763 528 E HN 0.607 nan 8.360 nan 0.000 0.491 529 L N -0.799 120.363 121.223 -0.102 0.000 2.341 529 L HA 0.093 4.433 4.340 -0.000 0.000 0.214 529 L C 1.382 178.155 176.870 -0.163 0.000 1.115 529 L CA 0.615 55.383 54.840 -0.119 0.000 0.820 529 L CB 0.100 42.128 42.059 -0.051 0.000 0.944 529 L HN 0.141 nan 8.230 nan 0.000 0.452 530 G N -0.544 108.189 108.800 -0.112 0.000 2.347 530 G HA2 0.020 3.980 3.960 -0.000 0.000 0.224 530 G HA3 0.020 3.980 3.960 -0.000 0.000 0.224 530 G C -1.570 173.546 174.900 0.359 0.000 1.318 530 G CA -0.685 44.450 45.100 0.058 0.000 1.016 530 G HN -0.097 nan 8.290 nan 0.000 0.469 531 K N 0.330 120.964 120.400 0.390 0.000 2.482 531 K HA 0.637 4.957 4.320 -0.000 0.000 0.251 531 K C -0.080 176.400 176.600 -0.202 0.000 0.936 531 K CA -0.121 56.204 56.287 0.062 0.000 0.791 531 K CB 1.732 34.238 32.500 0.010 0.000 1.213 531 K HN 0.978 nan 8.250 nan 0.000 0.428 532 S N 2.285 117.724 115.700 -0.436 0.000 2.654 532 S HA 0.703 5.172 4.470 -0.000 0.000 0.283 532 S C -0.491 173.509 174.600 -1.000 0.000 1.180 532 S CA -0.557 57.344 58.200 -0.498 0.000 1.021 532 S CB 0.634 63.663 63.200 -0.284 0.000 1.018 532 S HN 0.383 nan 8.310 nan 0.000 0.532 533 F N -0.785 118.687 119.950 -0.797 0.000 2.662 533 F HA 0.640 5.167 4.527 -0.000 0.000 0.312 533 F C -0.160 175.009 175.800 -1.053 0.000 1.113 533 F CA -0.561 56.802 58.000 -1.062 0.000 0.951 533 F CB 2.589 40.478 39.000 -1.852 0.000 1.344 533 F HN 0.628 nan 8.300 nan 0.000 0.462 534 T N 1.291 115.502 114.554 -0.573 0.000 3.071 534 T HA 0.812 5.162 4.350 -0.000 0.000 0.311 534 T C -1.271 173.282 174.700 -0.245 0.000 1.042 534 T CA -0.762 61.109 62.100 -0.383 0.000 1.028 534 T CB 1.630 70.329 68.868 -0.283 0.000 1.068 534 T HN 0.872 nan 8.240 nan 0.000 0.451 535 A N 2.150 124.914 122.820 -0.095 0.000 2.606 535 A HA 0.920 5.240 4.320 -0.000 0.000 0.293 535 A C -0.330 177.170 177.584 -0.140 0.000 1.082 535 A CA -0.915 51.098 52.037 -0.040 0.000 0.685 535 A CB 1.462 20.590 19.000 0.213 0.000 1.284 535 A HN 0.984 nan 8.150 nan 0.000 0.408 536 S N -0.173 115.425 115.700 -0.170 0.000 2.593 536 S HA 0.796 5.266 4.470 -0.000 0.000 0.297 536 S C -0.672 173.853 174.600 -0.125 0.000 1.112 536 S CA -0.601 57.484 58.200 -0.193 0.000 1.043 536 S CB 1.470 64.570 63.200 -0.165 0.000 1.054 536 S HN 1.223 nan 8.310 nan 0.000 0.516 537 V N 2.468 122.282 119.914 -0.166 0.000 2.487 537 V HA 0.690 4.810 4.120 -0.000 0.000 0.298 537 V C 0.451 176.462 176.094 -0.138 0.000 1.028 537 V CA -0.360 61.868 62.300 -0.121 0.000 0.860 537 V CB 1.301 33.041 31.823 -0.139 0.000 0.991 537 V HN 1.224 nan 8.190 nan 0.000 0.427 538 T N -0.491 114.014 114.554 -0.081 0.000 2.807 538 T HA 0.592 4.942 4.350 -0.000 0.000 0.277 538 T C -0.162 174.500 174.700 -0.063 0.000 1.006 538 T CA -0.356 61.707 62.100 -0.061 0.000 1.006 538 T CB 1.510 70.375 68.868 -0.006 0.000 1.274 538 T HN 0.531 nan 8.240 nan 0.000 0.569 539 D N -0.220 120.160 120.400 -0.033 0.000 2.772 539 D HA -0.108 4.532 4.640 -0.000 0.000 0.233 539 D C -0.456 175.815 176.300 -0.047 0.000 1.143 539 D CA 0.636 54.629 54.000 -0.012 0.000 0.700 539 D CB -1.618 39.199 40.800 0.027 0.000 1.076 539 D HN 0.575 nan 8.370 nan 0.000 0.430 540 L N -0.315 120.834 121.223 -0.123 0.000 2.379 540 L HA 0.320 4.660 4.340 -0.000 0.000 0.269 540 L C 1.132 178.003 176.870 0.002 0.000 1.084 540 L CA -0.639 54.088 54.840 -0.188 0.000 0.802 540 L CB 0.854 42.652 42.059 -0.436 0.000 1.175 540 L HN -0.176 nan 8.230 nan 0.000 0.448 541 K N 2.435 122.922 120.400 0.145 0.000 2.297 541 K HA 0.312 4.632 4.320 -0.000 0.000 0.286 541 K C -2.391 174.383 176.600 0.290 0.000 1.053 541 K CA -1.706 54.707 56.287 0.211 0.000 0.940 541 K CB 0.554 33.164 32.500 0.183 0.000 1.019 541 K HN 0.215 nan 8.250 nan 0.000 0.475 542 P HA 0.014 nan 4.420 nan 0.000 0.271 542 P C -0.830 176.485 177.300 0.024 0.000 1.218 542 P CA -0.029 63.117 63.100 0.078 0.000 0.780 542 P CB 0.578 32.299 31.700 0.035 0.000 0.901 543 Q N -1.751 117.921 119.800 -0.213 0.000 2.504 543 Q HA -0.176 4.164 4.340 -0.000 0.000 0.269 543 Q C -0.293 175.417 176.000 -0.483 0.000 0.970 543 Q CA 0.801 56.377 55.803 -0.379 0.000 1.064 543 Q CB -1.728 26.905 28.738 -0.176 0.000 1.355 543 Q HN 0.659 nan 8.270 nan 0.000 0.557 544 H N -1.276 117.677 119.070 -0.195 0.000 2.894 544 H HA 0.446 5.002 4.556 -0.000 0.000 0.368 544 H C -0.213 175.001 175.328 -0.191 0.000 1.181 544 H CA -0.578 55.385 56.048 -0.143 0.000 1.146 544 H CB 1.935 31.547 29.762 -0.250 0.000 1.839 544 H HN -0.080 nan 8.280 nan 0.000 0.557 545 T N 2.126 116.657 114.554 -0.038 0.000 2.799 545 T HA 0.397 4.747 4.350 -0.000 0.000 0.286 545 T C -0.586 173.951 174.700 -0.271 0.000 0.973 545 T CA -0.377 61.728 62.100 0.009 0.000 1.035 545 T CB 0.158 69.085 68.868 0.099 0.000 0.932 545 T HN 0.253 nan 8.240 nan 0.000 0.469 546 Y N 0.957 121.324 120.300 0.110 0.000 2.598 546 Y HA 0.665 5.215 4.550 -0.000 0.000 0.340 546 Y C 0.747 176.573 175.900 -0.123 0.000 1.038 546 Y CA -1.336 56.703 58.100 -0.102 0.000 1.100 546 Y CB 1.697 39.968 38.460 -0.314 0.000 1.281 546 Y HN 0.294 nan 8.280 nan 0.000 0.488 547 R N 1.010 121.405 120.500 -0.175 0.000 2.750 547 R HA 0.625 4.965 4.340 -0.000 0.000 0.281 547 R C -1.987 174.158 176.300 -0.258 0.000 0.972 547 R CA -0.905 55.151 56.100 -0.074 0.000 0.912 547 R CB 1.915 32.215 30.300 -0.000 0.000 1.187 547 R HN 0.539 nan 8.270 nan 0.000 0.464 548 F N 1.123 121.269 119.950 0.326 0.000 2.563 548 F HA 0.576 5.103 4.527 -0.000 0.000 0.316 548 F C 0.218 176.150 175.800 0.220 0.000 1.076 548 F CA -0.953 57.233 58.000 0.311 0.000 0.921 548 F CB 1.902 40.971 39.000 0.115 0.000 1.209 548 F HN 0.385 nan 8.300 nan 0.000 0.462 549 R N 1.487 122.141 120.500 0.256 0.000 2.739 549 R HA 0.769 5.109 4.340 -0.000 0.000 0.271 549 R C -2.196 173.982 176.300 -0.204 0.000 1.010 549 R CA -0.898 55.178 56.100 -0.040 0.000 0.897 549 R CB 1.807 31.974 30.300 -0.221 0.000 1.236 549 R HN 0.454 nan 8.270 nan 0.000 0.466 550 I N 2.329 122.709 120.570 -0.317 0.000 2.493 550 I HA 0.411 4.581 4.170 -0.000 0.000 0.298 550 I C -0.675 175.280 176.117 -0.270 0.000 0.998 550 I CA -1.164 59.851 61.300 -0.475 0.000 1.137 550 I CB 1.484 38.896 38.000 -0.979 0.000 1.310 550 I HN 0.534 nan 8.210 nan 0.000 0.445 551 L N 4.756 125.867 121.223 -0.187 0.000 2.356 551 L HA 0.666 5.006 4.340 -0.000 0.000 0.277 551 L C 0.249 177.100 176.870 -0.032 0.000 0.996 551 L CA -0.352 54.428 54.840 -0.099 0.000 0.822 551 L CB 1.683 43.663 42.059 -0.132 0.000 1.256 551 L HN 0.682 nan 8.230 nan 0.000 0.413 552 A N 3.278 126.065 122.820 -0.055 0.000 2.309 552 A HA 0.753 5.073 4.320 -0.000 0.000 0.298 552 A C -0.366 176.933 177.584 -0.476 0.000 1.165 552 A CA -0.490 51.330 52.037 -0.361 0.000 0.821 552 A CB 0.753 19.450 19.000 -0.504 0.000 1.102 552 A HN 0.432 nan 8.150 nan 0.000 0.500 553 V N 3.424 123.028 119.914 -0.517 0.000 2.394 553 V HA 0.313 4.433 4.120 -0.000 0.000 0.282 553 V C -0.570 175.239 176.094 -0.474 0.000 1.031 553 V CA -0.213 61.882 62.300 -0.343 0.000 0.881 553 V CB 0.313 32.018 31.823 -0.196 0.000 0.982 553 V HN 0.802 nan 8.190 nan 0.000 0.451 554 Y N 1.786 122.012 120.300 -0.125 0.000 2.480 554 Y HA 0.238 4.788 4.550 -0.000 0.000 0.323 554 Y C 1.896 177.733 175.900 -0.105 0.000 1.267 554 Y CA 0.027 58.055 58.100 -0.120 0.000 1.336 554 Y CB 1.028 39.441 38.460 -0.077 0.000 1.361 554 Y HN 0.666 nan 8.280 nan 0.000 0.518 555 S N -0.183 115.559 115.700 0.071 0.000 2.447 555 S HA -0.183 4.287 4.470 -0.000 0.000 0.233 555 S C 0.995 175.604 174.600 0.015 0.000 1.006 555 S CA 1.292 59.494 58.200 0.003 0.000 0.957 555 S CB -0.548 62.645 63.200 -0.012 0.000 0.773 555 S HN 0.807 nan 8.310 nan 0.000 0.507 556 N N 1.469 120.194 118.700 0.042 0.000 2.314 556 N HA 0.049 4.789 4.740 -0.000 0.000 0.200 556 N C 0.000 175.524 175.510 0.022 0.000 1.135 556 N CA 0.213 53.275 53.050 0.020 0.000 0.835 556 N CB -0.872 37.619 38.487 0.007 0.000 0.989 556 N HN 0.286 nan 8.380 nan 0.000 0.478 557 N N -0.345 118.373 118.700 0.030 0.000 2.900 557 N HA -0.190 4.550 4.740 -0.000 0.000 0.240 557 N C -0.585 174.946 175.510 0.035 0.000 0.953 557 N CA 1.273 54.333 53.050 0.017 0.000 0.950 557 N CB -1.333 37.154 38.487 -0.001 0.000 1.102 557 N HN 0.528 nan 8.380 nan 0.000 0.593 558 D N 1.423 121.863 120.400 0.066 0.000 2.369 558 D HA 0.206 4.846 4.640 -0.000 0.000 0.241 558 D C 0.443 176.851 176.300 0.180 0.000 1.271 558 D CA 0.249 54.295 54.000 0.078 0.000 0.942 558 D CB 0.463 41.276 40.800 0.021 0.000 1.129 558 D HN 0.418 nan 8.370 nan 0.000 0.476 559 N N 0.115 118.909 118.700 0.157 0.000 2.331 559 N HA 0.269 5.009 4.740 -0.000 0.000 0.280 559 N C -1.386 174.237 175.510 0.188 0.000 1.155 559 N CA -0.735 52.425 53.050 0.184 0.000 0.822 559 N CB 2.037 40.541 38.487 0.030 0.000 1.619 559 N HN 0.189 nan 8.380 nan 0.000 0.476 560 K N 0.850 121.409 120.400 0.265 0.000 2.427 560 K HA 0.176 4.496 4.320 -0.000 0.000 0.252 560 K C -0.704 175.928 176.600 0.053 0.000 0.931 560 K CA -0.482 55.898 56.287 0.155 0.000 0.793 560 K CB 2.423 35.076 32.500 0.255 0.000 1.211 560 K HN 0.748 nan 8.250 nan 0.000 0.426 561 E N 1.795 121.978 120.200 -0.029 0.000 2.266 561 E HA 0.169 4.519 4.350 -0.000 0.000 0.277 561 E C -0.253 176.312 176.600 -0.058 0.000 1.018 561 E CA -0.448 55.895 56.400 -0.094 0.000 0.840 561 E CB 1.302 30.886 29.700 -0.192 0.000 1.082 561 E HN 0.515 nan 8.360 nan 0.000 0.395 562 S N 3.459 119.117 115.700 -0.070 0.000 2.589 562 S HA 0.106 4.576 4.470 -0.000 0.000 0.265 562 S C 0.477 175.057 174.600 -0.033 0.000 1.342 562 S CA -0.661 57.521 58.200 -0.029 0.000 1.005 562 S CB 0.213 63.386 63.200 -0.045 0.000 0.909 562 S HN 0.559 nan 8.310 nan 0.000 0.555 563 N N 1.370 120.080 118.700 0.017 0.000 2.371 563 N HA 0.139 4.879 4.740 -0.000 0.000 0.243 563 N C 0.428 175.978 175.510 0.068 0.000 1.287 563 N CA 0.383 53.458 53.050 0.041 0.000 0.911 563 N CB 0.388 38.914 38.487 0.064 0.000 1.142 563 N HN 0.921 nan 8.380 nan 0.000 0.451 564 T N -2.351 112.277 114.554 0.123 0.000 2.868 564 T HA 0.245 4.595 4.350 -0.000 0.000 0.292 564 T C 0.748 175.568 174.700 0.201 0.000 1.028 564 T CA -0.900 61.324 62.100 0.208 0.000 1.059 564 T CB 0.473 69.536 68.868 0.326 0.000 0.991 564 T HN 0.480 nan 8.240 nan 0.000 0.531 565 S N 1.596 117.449 115.700 0.254 0.000 2.589 565 S HA 0.489 4.959 4.470 -0.000 0.000 0.265 565 S C 0.806 175.545 174.600 0.233 0.000 1.342 565 S CA -0.597 57.755 58.200 0.253 0.000 1.005 565 S CB -0.327 63.083 63.200 0.350 0.000 0.909 565 S HN 1.385 nan 8.310 nan 0.000 0.555 566 A N 1.607 124.556 122.820 0.215 0.000 2.536 566 A HA 0.199 4.519 4.320 -0.000 0.000 0.234 566 A C 0.575 178.313 177.584 0.257 0.000 1.076 566 A CA -0.071 52.089 52.037 0.204 0.000 0.769 566 A CB -0.359 18.756 19.000 0.192 0.000 1.020 566 A HN 0.866 nan 8.150 nan 0.000 0.508 567 K N -0.428 120.098 120.400 0.209 0.000 2.448 567 K HA 0.202 4.522 4.320 -0.000 0.000 0.278 567 K C -0.979 175.825 176.600 0.341 0.000 1.009 567 K CA 0.802 57.225 56.287 0.227 0.000 0.995 567 K CB 0.242 32.825 32.500 0.139 0.000 0.917 567 K HN 0.500 nan 8.250 nan 0.000 0.481 568 F N 4.258 124.356 119.950 0.246 0.000 2.496 568 F HA 0.175 4.702 4.527 -0.000 0.000 0.341 568 F C -1.176 174.809 175.800 0.308 0.000 1.134 568 F CA -1.056 57.120 58.000 0.294 0.000 0.968 568 F CB 0.690 39.930 39.000 0.399 0.000 1.205 568 F HN 0.433 nan 8.300 nan 0.000 0.436 569 Y N 7.372 127.452 120.300 -0.367 0.000 2.436 569 Y HA 0.398 4.948 4.550 -0.000 0.000 0.343 569 Y C -0.643 174.979 175.900 -0.464 0.000 1.008 569 Y CA -0.678 57.258 58.100 -0.272 0.000 1.241 569 Y CB 0.815 39.159 38.460 -0.194 0.000 1.153 569 Y HN 0.599 nan 8.280 nan 0.000 0.521 570 L N 7.174 128.037 121.223 -0.600 0.000 2.462 570 L HA 0.221 4.561 4.340 -0.000 0.000 0.283 570 L C -0.284 176.260 176.870 -0.543 0.000 1.166 570 L CA 0.051 54.694 54.840 -0.327 0.000 0.964 570 L CB -0.428 41.679 42.059 0.080 0.000 1.294 570 L HN 0.718 nan 8.230 nan 0.000 0.449 571 Q N 6.670 126.272 119.800 -0.330 0.000 2.330 571 Q HA 0.248 4.588 4.340 -0.000 0.000 0.279 571 Q C -2.207 173.760 176.000 -0.055 0.000 1.024 571 Q CA -1.006 54.730 55.803 -0.112 0.000 0.900 571 Q CB 0.636 29.378 28.738 0.007 0.000 1.221 571 Q HN 0.449 nan 8.270 nan 0.000 0.396 572 P HA 0.067 nan 4.420 nan 0.000 0.272 572 P C -0.178 177.133 177.300 0.020 0.000 1.223 572 P CA -0.012 63.093 63.100 0.008 0.000 0.784 572 P CB 0.850 32.565 31.700 0.025 0.000 0.923 573 G N 0.691 109.500 108.800 0.016 0.000 2.985 573 G HA2 0.101 4.061 3.960 -0.000 0.000 0.209 573 G HA3 0.101 4.061 3.960 -0.000 0.000 0.209 573 G C 1.405 176.314 174.900 0.014 0.000 1.165 573 G CA 0.569 45.679 45.100 0.016 0.000 0.776 573 G HN 0.573 nan 8.290 nan 0.000 0.541 574 A N 1.092 123.922 122.820 0.016 0.000 1.933 574 A HA 0.288 4.608 4.320 -0.000 0.000 0.218 574 A C 2.620 180.212 177.584 0.012 0.000 1.175 574 A CA 1.959 54.004 52.037 0.013 0.000 0.628 574 A CB -0.412 18.597 19.000 0.014 0.000 0.814 574 A HN 0.635 nan 8.150 nan 0.000 0.444 575 A N -0.898 121.931 122.820 0.015 0.000 2.169 575 A HA 0.403 4.723 4.320 -0.000 0.000 0.212 575 A C 0.819 178.410 177.584 0.011 0.000 1.153 575 A CA 0.022 52.067 52.037 0.013 0.000 0.756 575 A CB -0.312 18.698 19.000 0.015 0.000 0.813 575 A HN 0.418 nan 8.150 nan 0.000 0.471 576 L N 1.209 122.440 121.223 0.013 0.000 2.292 576 L HA 0.290 4.630 4.340 -0.000 0.000 0.284 576 L C -0.790 176.083 176.870 0.005 0.000 1.065 576 L CA -1.002 53.845 54.840 0.011 0.000 0.806 576 L CB 0.762 42.831 42.059 0.018 0.000 1.175 576 L HN 0.065 nan 8.230 nan 0.000 0.431 577 D N 3.598 123.999 120.400 0.001 0.000 2.423 577 D HA 0.152 4.792 4.640 -0.000 0.000 0.238 577 D C -1.972 174.323 176.300 -0.009 0.000 1.142 577 D CA -0.656 53.342 54.000 -0.004 0.000 0.884 577 D CB 0.631 41.428 40.800 -0.005 0.000 1.199 577 D HN 0.284 nan 8.370 nan 0.000 0.438 578 P HA 0.069 nan 4.420 nan 0.000 0.269 578 P C -0.090 177.194 177.300 -0.027 0.000 1.209 578 P CA -0.089 62.999 63.100 -0.019 0.000 0.776 578 P CB 0.520 32.211 31.700 -0.015 0.000 0.876 579 M N 3.473 123.049 119.600 -0.040 0.000 2.367 579 M HA 0.326 4.806 4.480 -0.000 0.000 0.339 579 M C -2.254 174.019 176.300 -0.046 0.000 1.177 579 M CA -2.495 52.772 55.300 -0.054 0.000 1.068 579 M CB 0.691 33.248 32.600 -0.072 0.000 1.602 579 M HN 0.101 nan 8.290 nan 0.000 0.457 580 P HA 0.133 nan 4.420 nan 0.000 0.267 580 P C -0.569 176.735 177.300 0.006 0.000 1.209 580 P CA -0.261 62.835 63.100 -0.006 0.000 0.763 580 P CB 0.199 31.907 31.700 0.012 0.000 0.816 581 V N 7.100 127.020 119.914 0.010 0.000 2.508 581 V HA 0.188 4.308 4.120 -0.000 0.000 0.281 581 V C -1.814 174.314 176.094 0.057 0.000 1.041 581 V CA -1.268 61.039 62.300 0.012 0.000 1.016 581 V CB 0.461 32.287 31.823 0.004 0.000 0.984 581 V HN 0.552 nan 8.190 nan 0.000 0.478 582 P HA 0.254 nan 4.420 nan 0.000 0.284 582 P C -0.545 176.813 177.300 0.098 0.000 1.253 582 P CA -0.511 62.649 63.100 0.102 0.000 0.800 582 P CB 0.655 32.331 31.700 -0.040 0.000 0.961 583 E N 2.575 122.860 120.200 0.142 0.000 2.052 583 E HA 0.182 4.532 4.350 -0.000 0.000 0.283 583 E C -0.892 175.812 176.600 0.172 0.000 1.071 583 E CA -0.784 55.692 56.400 0.126 0.000 0.851 583 E CB 0.233 29.995 29.700 0.103 0.000 1.066 583 E HN 0.245 nan 8.360 nan 0.000 0.396 584 L N 6.654 127.963 121.223 0.144 0.000 2.325 584 L HA 0.235 4.575 4.340 -0.000 0.000 0.284 584 L C -0.700 176.262 176.870 0.153 0.000 1.089 584 L CA 0.294 55.237 54.840 0.171 0.000 0.836 584 L CB 0.249 42.382 42.059 0.123 0.000 1.184 584 L HN 0.659 nan 8.230 nan 0.000 0.444 585 L N 2.881 124.209 121.223 0.175 0.000 2.928 585 L HA 0.373 4.713 4.340 -0.000 0.000 0.162 585 L C 0.518 177.457 176.870 0.115 0.000 1.540 585 L CA -0.876 54.037 54.840 0.122 0.000 1.836 585 L CB -0.078 42.039 42.059 0.097 0.000 2.626 585 L HN 0.681 nan 8.230 nan 0.000 0.549 586 E N 0.931 121.181 120.200 0.085 0.000 2.534 586 E HA -0.031 4.319 4.350 -0.000 0.000 0.264 586 E C -0.930 175.736 176.600 0.109 0.000 0.981 586 E CA -0.030 56.416 56.400 0.077 0.000 0.948 586 E CB 0.338 30.056 29.700 0.029 0.000 0.934 586 E HN 0.163 nan 8.360 nan 0.000 0.459 587 I N 3.076 123.688 120.570 0.070 0.000 2.301 587 I HA 0.067 4.237 4.170 -0.000 0.000 0.292 587 I C 0.542 176.681 176.117 0.038 0.000 1.046 587 I CA -0.131 61.164 61.300 -0.007 0.000 1.282 587 I CB 0.357 38.331 38.000 -0.044 0.000 1.409 587 I HN 0.788 nan 8.210 nan 0.000 0.484 588 E N 6.529 126.772 120.200 0.071 0.000 2.290 588 E HA 0.080 4.430 4.350 -0.000 0.000 0.277 588 E C -0.397 176.257 176.600 0.090 0.000 1.035 588 E CA -0.302 56.166 56.400 0.114 0.000 0.873 588 E CB 0.675 30.509 29.700 0.224 0.000 1.029 588 E HN 0.458 nan 8.360 nan 0.000 0.419 589 E N 4.970 125.227 120.200 0.095 0.000 1.861 589 E HA -0.017 4.333 4.350 -0.000 0.000 0.263 589 E C -0.347 176.313 176.600 0.100 0.000 1.137 589 E CA -0.145 56.312 56.400 0.095 0.000 0.944 589 E CB 0.343 30.090 29.700 0.078 0.000 1.092 589 E HN 0.616 nan 8.360 nan 0.000 0.420 590 Y N 2.922 123.215 120.300 -0.012 0.000 2.206 590 Y HA -0.129 4.421 4.550 -0.000 0.000 0.292 590 Y C 0.962 176.850 175.900 -0.019 0.000 1.123 590 Y CA 1.171 59.258 58.100 -0.023 0.000 1.142 590 Y CB 0.570 38.999 38.460 -0.053 0.000 1.006 590 Y HN 0.399 nan 8.280 nan 0.000 0.518 591 S N -1.781 113.898 115.700 -0.035 0.000 2.790 591 S HA 0.252 4.722 4.470 -0.000 0.000 0.292 591 S C 0.377 174.980 174.600 0.005 0.000 1.197 591 S CA -0.487 57.655 58.200 -0.098 0.000 0.851 591 S CB 1.182 64.323 63.200 -0.098 0.000 1.217 591 S HN 0.243 nan 8.310 nan 0.000 0.526 592 E N 0.757 120.957 120.200 0.001 0.000 2.333 592 E HA -0.035 4.315 4.350 -0.000 0.000 0.198 592 E C 0.792 177.424 176.600 0.053 0.000 1.007 592 E CA 1.517 57.935 56.400 0.031 0.000 0.845 592 E CB -0.294 29.417 29.700 0.020 0.000 0.766 592 E HN 0.798 nan 8.360 nan 0.000 0.507 593 T N -2.869 111.714 114.554 0.048 0.000 3.170 593 T HA 0.618 4.968 4.350 -0.000 0.000 0.288 593 T C 0.004 174.718 174.700 0.023 0.000 0.992 593 T CA -0.172 61.953 62.100 0.042 0.000 0.909 593 T CB 0.954 69.838 68.868 0.027 0.000 1.133 593 T HN 0.123 nan 8.240 nan 0.000 0.530 594 A N 0.242 123.093 122.820 0.052 0.000 2.606 594 A HA 0.835 5.155 4.320 -0.000 0.000 0.293 594 A C -1.557 176.055 177.584 0.047 0.000 1.082 594 A CA -0.735 51.316 52.037 0.024 0.000 0.685 594 A CB 1.907 20.955 19.000 0.080 0.000 1.284 594 A HN 0.293 nan 8.150 nan 0.000 0.408 595 V N 0.247 120.112 119.914 -0.082 0.000 3.049 595 V HA 0.638 4.758 4.120 -0.000 0.000 0.309 595 V C -1.068 174.873 176.094 -0.255 0.000 1.148 595 V CA -0.466 61.766 62.300 -0.113 0.000 0.990 595 V CB 2.359 34.087 31.823 -0.159 0.000 1.039 595 V HN 0.883 nan 8.190 nan 0.000 0.430 596 V N 5.086 124.862 119.914 -0.230 0.000 2.407 596 V HA 0.478 4.598 4.120 -0.000 0.000 0.291 596 V C -0.226 175.678 176.094 -0.316 0.000 1.018 596 V CA -0.544 61.557 62.300 -0.333 0.000 0.842 596 V CB 1.507 33.116 31.823 -0.355 0.000 0.996 596 V HN 0.621 nan 8.190 nan 0.000 0.426 597 L N 5.160 126.218 121.223 -0.275 0.000 2.397 597 L HA 0.545 4.885 4.340 -0.000 0.000 0.271 597 L C -0.064 176.688 176.870 -0.197 0.000 1.148 597 L CA -0.225 54.551 54.840 -0.106 0.000 0.825 597 L CB 0.363 42.478 42.059 0.095 0.000 1.117 597 L HN 0.594 nan 8.230 nan 0.000 0.456 598 H N 1.598 120.763 119.070 0.159 0.000 2.679 598 H HA 0.405 4.961 4.556 -0.000 0.000 0.360 598 H C -1.179 174.269 175.328 0.200 0.000 1.105 598 H CA -0.607 55.454 56.048 0.022 0.000 1.196 598 H CB 2.105 31.830 29.762 -0.061 0.000 1.636 598 H HN 0.737 nan 8.280 nan 0.000 0.531 599 W N 1.474 122.776 121.300 0.003 0.000 3.018 599 W HA 0.624 5.284 4.660 -0.000 0.000 0.352 599 W C -1.313 175.182 176.519 -0.040 0.000 1.230 599 W CA -1.011 56.310 57.345 -0.039 0.000 1.162 599 W CB 0.742 30.133 29.460 -0.114 0.000 1.483 599 W HN 0.601 nan 8.180 nan 0.000 0.584 600 S N 0.295 116.117 115.700 0.203 0.000 2.638 600 S HA 0.841 5.311 4.470 -0.000 0.000 0.274 600 S C -1.540 173.173 174.600 0.188 0.000 1.157 600 S CA -1.019 57.236 58.200 0.092 0.000 0.826 600 S CB 1.570 64.793 63.200 0.037 0.000 1.139 600 S HN 0.727 nan 8.310 nan 0.000 0.474 601 L N 0.861 122.166 121.223 0.136 0.000 2.301 601 L HA 0.835 5.175 4.340 -0.000 0.000 0.264 601 L C 0.436 177.352 176.870 0.076 0.000 1.016 601 L CA -1.365 53.555 54.840 0.133 0.000 0.821 601 L CB 1.747 43.897 42.059 0.152 0.000 1.346 601 L HN 0.992 nan 8.230 nan 0.000 0.429 602 A N 0.265 123.123 122.820 0.063 0.000 2.462 602 A HA 0.228 4.548 4.320 -0.000 0.000 0.243 602 A C 1.242 178.844 177.584 0.031 0.000 1.076 602 A CA 0.326 52.388 52.037 0.040 0.000 0.773 602 A CB 0.400 19.420 19.000 0.034 0.000 1.010 602 A HN 0.927 nan 8.150 nan 0.000 0.493 603 S N 1.133 116.846 115.700 0.022 0.000 2.440 603 S HA -0.234 4.236 4.470 -0.000 0.000 0.240 603 S C 1.289 175.896 174.600 0.012 0.000 1.014 603 S CA 1.887 60.096 58.200 0.015 0.000 0.980 603 S CB -0.397 62.809 63.200 0.010 0.000 0.775 603 S HN 0.821 nan 8.310 nan 0.000 0.499 604 D N 2.500 122.908 120.400 0.013 0.000 2.117 604 D HA 0.125 4.765 4.640 -0.000 0.000 0.197 604 D C 0.949 177.253 176.300 0.007 0.000 0.987 604 D CA 1.044 55.050 54.000 0.010 0.000 0.829 604 D CB -0.582 40.224 40.800 0.011 0.000 0.961 604 D HN 0.650 nan 8.370 nan 0.000 0.460 605 A N 0.318 123.144 122.820 0.010 0.000 2.561 605 A HA 0.082 4.402 4.320 -0.000 0.000 0.234 605 A C 0.034 177.609 177.584 -0.015 0.000 1.055 605 A CA 0.250 52.289 52.037 0.003 0.000 0.756 605 A CB 0.150 19.163 19.000 0.021 0.000 0.986 605 A HN 0.265 nan 8.150 nan 0.000 0.505 606 D N 1.493 121.878 120.400 -0.026 0.000 2.473 606 D HA 0.268 4.908 4.640 -0.000 0.000 0.226 606 D C 0.911 177.162 176.300 -0.082 0.000 1.089 606 D CA -0.197 53.778 54.000 -0.042 0.000 0.883 606 D CB 0.414 41.210 40.800 -0.006 0.000 1.029 606 D HN 0.583 nan 8.370 nan 0.000 0.517 607 E N 1.507 121.621 120.200 -0.145 0.000 2.265 607 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 607 E C 1.003 177.472 176.600 -0.218 0.000 0.996 607 E CA 0.624 56.897 56.400 -0.211 0.000 0.832 607 E CB 0.091 29.629 29.700 -0.271 0.000 0.756 607 E HN 0.599 nan 8.360 nan 0.000 0.491 608 H N 0.285 119.292 119.070 -0.105 0.000 2.489 608 H HA -0.071 4.485 4.556 -0.000 0.000 0.295 608 H C 1.967 177.231 175.328 -0.107 0.000 1.082 608 H CA 0.817 56.808 56.048 -0.096 0.000 1.295 608 H CB 0.073 29.801 29.762 -0.057 0.000 1.380 608 H HN 0.196 nan 8.280 nan 0.000 0.548 609 L N 0.287 121.506 121.223 -0.007 0.000 2.375 609 L HA 0.093 4.433 4.340 -0.000 0.000 0.215 609 L C 0.679 177.460 176.870 -0.149 0.000 1.108 609 L CA 0.243 55.047 54.840 -0.060 0.000 0.830 609 L CB 0.128 42.158 42.059 -0.048 0.000 0.959 609 L HN 0.042 nan 8.230 nan 0.000 0.457 610 I N -0.235 120.203 120.570 -0.219 0.000 2.371 610 I HA 0.003 4.173 4.170 -0.000 0.000 0.290 610 I C 1.348 177.183 176.117 -0.469 0.000 1.028 610 I CA -0.010 61.057 61.300 -0.388 0.000 1.345 610 I CB 1.749 39.490 38.000 -0.433 0.000 1.407 610 I HN -0.074 nan 8.210 nan 0.000 0.501 611 T N 3.831 117.971 114.554 -0.690 0.000 3.010 611 T HA 0.268 4.618 4.350 -0.000 0.000 0.252 611 T C 0.724 174.853 174.700 -0.952 0.000 1.047 611 T CA 0.660 62.315 62.100 -0.741 0.000 1.140 611 T CB 0.356 68.789 68.868 -0.724 0.000 0.885 611 T HN 0.923 nan 8.240 nan 0.000 0.464 612 G N -0.571 107.344 108.800 -1.474 0.000 2.441 612 G HA2 0.459 4.419 3.960 -0.000 0.000 0.225 612 G HA3 0.459 4.419 3.960 -0.000 0.000 0.225 612 G C -2.217 171.876 174.900 -1.345 0.000 1.200 612 G CA -0.897 43.516 45.100 -1.145 0.000 0.947 612 G HN 0.178 nan 8.290 nan 0.000 0.484 613 Y N -0.783 119.356 120.300 -0.268 0.000 2.504 613 Y HA 0.648 5.198 4.550 -0.000 0.000 0.344 613 Y C -1.137 174.735 175.900 -0.046 0.000 1.023 613 Y CA -0.777 57.226 58.100 -0.163 0.000 1.020 613 Y CB 2.238 40.462 38.460 -0.393 0.000 1.282 613 Y HN 0.519 nan 8.280 nan 0.000 0.454 614 Y N 1.439 121.902 120.300 0.271 0.000 2.342 614 Y HA 0.668 5.218 4.550 -0.000 0.000 0.338 614 Y C 0.165 176.213 175.900 0.246 0.000 0.965 614 Y CA -1.190 57.008 58.100 0.163 0.000 1.159 614 Y CB 1.423 39.978 38.460 0.158 0.000 1.157 614 Y HN 0.703 nan 8.280 nan 0.000 0.486 615 A N 4.818 127.831 122.820 0.321 0.000 2.328 615 A HA 0.529 4.849 4.320 -0.000 0.000 0.284 615 A C -1.423 176.462 177.584 0.503 0.000 1.160 615 A CA -0.341 51.917 52.037 0.368 0.000 0.818 615 A CB 0.014 19.182 19.000 0.280 0.000 1.087 615 A HN 0.830 nan 8.150 nan 0.000 0.504 616 Y N 1.622 122.027 120.300 0.175 0.000 2.352 616 Y HA 0.539 5.089 4.550 -0.000 0.000 0.339 616 Y C -0.315 175.719 175.900 0.223 0.000 0.992 616 Y CA -0.615 57.492 58.100 0.012 0.000 1.100 616 Y CB 1.666 39.810 38.460 -0.526 0.000 1.192 616 Y HN 0.771 nan 8.280 nan 0.000 0.458 617 Y N 0.886 121.412 120.300 0.376 0.000 2.581 617 Y HA 0.817 5.367 4.550 -0.000 0.000 0.337 617 Y C -1.357 174.735 175.900 0.320 0.000 1.108 617 Y CA -1.734 56.535 58.100 0.282 0.000 1.033 617 Y CB 1.571 40.068 38.460 0.062 0.000 1.318 617 Y HN 0.669 nan 8.280 nan 0.000 0.459 618 R N 0.513 121.168 120.500 0.259 0.000 2.716 618 R HA 0.658 4.998 4.340 -0.000 0.000 0.271 618 R C -3.563 172.787 176.300 0.082 0.000 1.028 618 R CA -2.247 53.901 56.100 0.081 0.000 0.883 618 R CB 1.747 31.823 30.300 -0.373 0.000 1.250 618 R HN 0.363 nan 8.270 nan 0.000 0.465 619 P HA 0.008 nan 4.420 nan 0.000 0.265 619 P C -0.428 176.725 177.300 -0.244 0.000 1.193 619 P CA 0.110 62.968 63.100 -0.405 0.000 0.765 619 P CB 0.745 32.247 31.700 -0.329 0.000 0.823 620 S N 2.495 118.062 115.700 -0.222 0.000 2.575 620 S HA 0.090 4.560 4.470 -0.000 0.000 0.295 620 S C 1.017 175.546 174.600 -0.117 0.000 1.267 620 S CA 1.210 59.337 58.200 -0.121 0.000 1.074 620 S CB -0.816 62.341 63.200 -0.073 0.000 0.829 620 S HN 0.770 nan 8.310 nan 0.000 0.497 621 S N 1.643 117.280 115.700 -0.105 0.000 3.127 621 S HA -0.203 4.267 4.470 -0.000 0.000 0.281 621 S C 0.315 174.839 174.600 -0.126 0.000 1.293 621 S CA 0.945 59.085 58.200 -0.100 0.000 1.156 621 S CB -2.312 60.846 63.200 -0.070 0.000 1.389 621 S HN 0.932 nan 8.310 nan 0.000 0.672 622 S N 0.701 116.303 115.700 -0.164 0.000 2.549 622 S HA 0.615 5.085 4.470 -0.000 0.000 0.286 622 S C 1.490 175.967 174.600 -0.206 0.000 1.314 622 S CA 0.246 58.338 58.200 -0.181 0.000 1.062 622 S CB 0.926 63.995 63.200 -0.217 0.000 0.865 622 S HN 1.494 nan 8.310 nan 0.000 0.498 623 A N 4.813 127.532 122.820 -0.168 0.000 2.119 623 A HA 0.322 4.642 4.320 -0.000 0.000 0.216 623 A C 1.295 178.758 177.584 -0.202 0.000 1.152 623 A CA 0.645 52.585 52.037 -0.163 0.000 0.708 623 A CB -1.016 17.918 19.000 -0.111 0.000 0.805 623 A HN 0.991 nan 8.150 nan 0.000 0.460 624 G N -0.181 108.481 108.800 -0.231 0.000 2.664 624 G HA2 0.343 4.303 3.960 -0.000 0.000 0.242 624 G HA3 0.343 4.303 3.960 -0.000 0.000 0.242 624 G C -0.061 174.627 174.900 -0.354 0.000 1.225 624 G CA -0.053 44.891 45.100 -0.260 0.000 0.849 624 G HN 0.397 nan 8.290 nan 0.000 0.581 625 E N -0.768 119.247 120.200 -0.309 0.000 2.398 625 E HA 0.135 4.485 4.350 -0.000 0.000 0.263 625 E C -0.589 175.742 176.600 -0.448 0.000 1.046 625 E CA -0.185 56.041 56.400 -0.290 0.000 0.908 625 E CB 0.126 29.727 29.700 -0.165 0.000 0.963 625 E HN 0.363 nan 8.360 nan 0.000 0.431 626 Y N 3.002 123.115 120.300 -0.312 0.000 2.717 626 Y HA 0.010 4.559 4.550 -0.000 0.000 0.330 626 Y C 0.264 175.864 175.900 -0.500 0.000 1.217 626 Y CA 0.244 58.120 58.100 -0.373 0.000 1.506 626 Y CB 0.252 38.634 38.460 -0.129 0.000 1.268 626 Y HN 0.374 nan 8.280 nan 0.000 0.561 627 F N 2.740 122.516 119.950 -0.290 0.000 2.450 627 F HA 0.290 4.817 4.527 -0.000 0.000 0.339 627 F C 0.217 175.704 175.800 -0.522 0.000 1.146 627 F CA -0.221 57.484 58.000 -0.491 0.000 1.267 627 F CB 0.558 39.048 39.000 -0.850 0.000 1.178 627 F HN 0.290 nan 8.300 nan 0.000 0.585 628 K N 1.242 121.550 120.400 -0.154 0.000 2.371 628 K HA 0.806 5.126 4.320 -0.000 0.000 0.251 628 K C -1.221 175.378 176.600 -0.001 0.000 0.934 628 K CA -0.630 55.540 56.287 -0.195 0.000 0.798 628 K CB 2.244 34.504 32.500 -0.401 0.000 1.204 628 K HN 0.658 nan 8.250 nan 0.000 0.427 629 A N 1.098 123.982 122.820 0.106 0.000 2.454 629 A HA 0.715 5.035 4.320 -0.000 0.000 0.302 629 A C -1.075 176.550 177.584 0.069 0.000 1.079 629 A CA -0.697 51.407 52.037 0.112 0.000 0.731 629 A CB 1.557 20.727 19.000 0.284 0.000 1.299 629 A HN 0.540 nan 8.150 nan 0.000 0.413 630 T N 2.038 116.600 114.554 0.015 0.000 2.771 630 T HA 0.552 4.902 4.350 -0.000 0.000 0.281 630 T C -0.353 174.258 174.700 -0.149 0.000 0.982 630 T CA 0.120 62.245 62.100 0.042 0.000 0.978 630 T CB 0.245 69.161 68.868 0.079 0.000 0.930 630 T HN 0.411 nan 8.240 nan 0.000 0.447 631 I N 3.145 123.592 120.570 -0.205 0.000 2.339 631 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 631 I C 0.437 176.565 176.117 0.019 0.000 0.994 631 I CA -0.744 60.396 61.300 -0.266 0.000 1.191 631 I CB 1.342 39.111 38.000 -0.385 0.000 1.343 631 I HN 0.515 nan 8.210 nan 0.000 0.458 632 E N 4.439 124.666 120.200 0.045 0.000 2.277 632 E HA 0.645 4.995 4.350 -0.000 0.000 0.274 632 E C 0.004 176.623 176.600 0.031 0.000 1.022 632 E CA -0.531 55.881 56.400 0.020 0.000 0.853 632 E CB 1.581 31.305 29.700 0.040 0.000 1.086 632 E HN 0.858 nan 8.360 nan 0.000 0.397 633 G N 0.825 109.588 108.800 -0.063 0.000 3.355 633 G HA2 0.007 3.967 3.960 -0.000 0.000 0.686 633 G HA3 0.007 3.967 3.960 -0.000 0.000 0.686 633 G C 0.339 175.230 174.900 -0.015 0.000 1.097 633 G CA -0.390 44.692 45.100 -0.030 0.000 0.881 633 G HN 0.574 nan 8.290 nan 0.000 0.550 634 A N 2.188 124.895 122.820 -0.189 0.000 1.969 634 A HA 0.010 4.330 4.320 -0.000 0.000 0.218 634 A C 1.902 179.511 177.584 0.042 0.000 1.169 634 A CA 2.206 54.135 52.037 -0.180 0.000 0.635 634 A CB -0.477 18.315 19.000 -0.347 0.000 0.810 634 A HN 0.926 nan 8.150 nan 0.000 0.445 635 H N 0.280 119.406 119.070 0.093 0.000 2.456 635 H HA 0.116 4.672 4.556 -0.000 0.000 0.296 635 H C 1.452 176.808 175.328 0.046 0.000 1.079 635 H CA 0.513 56.593 56.048 0.053 0.000 1.322 635 H CB -0.779 28.986 29.762 0.005 0.000 1.388 635 H HN 0.503 nan 8.280 nan 0.000 0.538 636 A N 1.743 124.704 122.820 0.235 0.000 2.567 636 A HA 0.057 4.377 4.320 -0.000 0.000 0.240 636 A C 1.025 178.401 177.584 -0.347 0.000 1.053 636 A CA 0.252 52.335 52.037 0.076 0.000 0.755 636 A CB 0.307 19.485 19.000 0.296 0.000 0.978 636 A HN 0.271 nan 8.150 nan 0.000 0.507 637 R N 0.401 120.385 120.500 -0.860 0.000 2.541 637 R HA 0.169 4.509 4.340 -0.000 0.000 0.332 637 R C -0.043 175.220 176.300 -1.728 0.000 0.951 637 R CA 0.806 55.959 56.100 -1.579 0.000 1.136 637 R CB -0.195 29.678 30.300 -0.713 0.000 1.449 637 R HN 0.927 nan 8.270 nan 0.000 0.531 638 S N -0.849 114.102 115.700 -1.249 0.000 2.607 638 S HA 0.763 5.233 4.470 -0.000 0.000 0.273 638 S C -1.283 173.230 174.600 -0.144 0.000 1.148 638 S CA -0.698 57.050 58.200 -0.754 0.000 0.833 638 S CB 2.387 65.271 63.200 -0.526 0.000 1.130 638 S HN 0.037 nan 8.310 nan 0.000 0.470 639 F N 0.938 120.808 119.950 -0.134 0.000 2.639 639 F HA 0.485 5.012 4.527 -0.000 0.000 0.326 639 F C -0.926 174.778 175.800 -0.159 0.000 1.150 639 F CA -0.516 57.470 58.000 -0.023 0.000 1.057 639 F CB 1.617 40.730 39.000 0.189 0.000 1.300 639 F HN 0.874 nan 8.300 nan 0.000 0.486 640 K N 7.102 127.007 120.400 -0.824 0.000 2.312 640 K HA 0.521 4.841 4.320 -0.000 0.000 0.287 640 K C -0.860 175.173 176.600 -0.945 0.000 1.062 640 K CA -0.270 55.552 56.287 -0.776 0.000 0.934 640 K CB 0.487 32.582 32.500 -0.675 0.000 1.027 640 K HN 0.660 nan 8.250 nan 0.000 0.478 641 I N 4.287 124.535 120.570 -0.537 0.000 2.307 641 I HA 0.388 4.558 4.170 -0.000 0.000 0.289 641 I C -0.219 175.700 176.117 -0.331 0.000 1.021 641 I CA -0.432 60.630 61.300 -0.397 0.000 1.224 641 I CB 1.310 39.101 38.000 -0.348 0.000 1.376 641 I HN 0.694 nan 8.210 nan 0.000 0.470 642 A N 8.328 130.985 122.820 -0.272 0.000 2.612 642 A HA 0.826 5.146 4.320 -0.000 0.000 0.293 642 A C -2.782 174.721 177.584 -0.135 0.000 1.075 642 A CA -0.960 50.967 52.037 -0.183 0.000 0.680 642 A CB 1.453 20.359 19.000 -0.156 0.000 1.279 642 A HN 0.511 nan 8.150 nan 0.000 0.411 643 P HA 0.621 nan 4.420 nan 0.000 0.279 643 P C -1.052 176.210 177.300 -0.064 0.000 1.239 643 P CA -0.038 63.025 63.100 -0.062 0.000 0.789 643 P CB 0.840 32.520 31.700 -0.033 0.000 0.933 644 L N 1.326 122.520 121.223 -0.048 0.000 2.301 644 L HA 0.413 4.753 4.340 -0.000 0.000 0.264 644 L C 0.671 177.605 176.870 0.108 0.000 1.016 644 L CA -1.274 53.560 54.840 -0.011 0.000 0.821 644 L CB 1.429 43.376 42.059 -0.186 0.000 1.346 644 L HN 0.275 nan 8.230 nan 0.000 0.429 645 E N 0.895 121.238 120.200 0.239 0.000 2.383 645 E HA 0.159 4.509 4.350 -0.000 0.000 0.264 645 E C -0.164 176.548 176.600 0.186 0.000 1.050 645 E CA -0.135 56.382 56.400 0.194 0.000 0.896 645 E CB 1.084 30.901 29.700 0.194 0.000 0.982 645 E HN 0.613 nan 8.360 nan 0.000 0.424 646 T N -1.954 112.670 114.554 0.117 0.000 2.899 646 T HA 0.403 4.753 4.350 -0.000 0.000 0.295 646 T C 0.695 175.454 174.700 0.099 0.000 1.033 646 T CA -0.056 62.103 62.100 0.099 0.000 1.084 646 T CB 0.917 69.823 68.868 0.062 0.000 0.979 646 T HN 0.615 nan 8.240 nan 0.000 0.532 647 A N 1.798 124.674 122.820 0.094 0.000 2.783 647 A HA -0.109 4.211 4.320 -0.000 0.000 0.292 647 A C 0.547 178.180 177.584 0.082 0.000 1.495 647 A CA 1.011 53.095 52.037 0.079 0.000 0.787 647 A CB -2.590 16.441 19.000 0.051 0.000 1.017 647 A HN 1.157 nan 8.150 nan 0.000 0.516 648 T N 0.203 114.836 114.554 0.131 0.000 2.792 648 T HA 0.563 4.913 4.350 -0.000 0.000 0.280 648 T C -0.030 174.729 174.700 0.099 0.000 0.990 648 T CA -0.209 61.937 62.100 0.076 0.000 0.960 648 T CB 1.206 70.123 68.868 0.082 0.000 0.939 648 T HN 0.540 nan 8.240 nan 0.000 0.439 649 M N 4.393 123.984 119.600 -0.016 0.000 2.227 649 M HA 0.372 4.852 4.480 -0.000 0.000 0.349 649 M C -1.618 174.584 176.300 -0.164 0.000 1.443 649 M CA -0.017 55.294 55.300 0.018 0.000 1.110 649 M CB -0.323 32.280 32.600 0.005 0.000 1.773 649 M HN 0.536 nan 8.290 nan 0.000 0.463 650 Y N 2.469 122.813 120.300 0.074 0.000 2.549 650 Y HA 0.549 5.099 4.550 -0.000 0.000 0.339 650 Y C -0.176 175.607 175.900 -0.195 0.000 1.053 650 Y CA -0.787 57.242 58.100 -0.118 0.000 1.105 650 Y CB 1.492 39.768 38.460 -0.307 0.000 1.258 650 Y HN 0.623 nan 8.280 nan 0.000 0.478 651 E N 1.445 121.541 120.200 -0.174 0.000 2.199 651 E HA 0.667 5.017 4.350 -0.000 0.000 0.269 651 E C -1.922 174.553 176.600 -0.207 0.000 0.899 651 E CA -0.733 55.636 56.400 -0.052 0.000 0.772 651 E CB 1.978 31.719 29.700 0.069 0.000 1.155 651 E HN 0.366 nan 8.360 nan 0.000 0.408 652 F N 1.135 121.240 119.950 0.260 0.000 2.565 652 F HA 0.463 4.990 4.527 -0.000 0.000 0.313 652 F C -0.032 175.829 175.800 0.102 0.000 1.091 652 F CA -0.878 57.262 58.000 0.234 0.000 0.915 652 F CB 2.264 41.380 39.000 0.193 0.000 1.208 652 F HN 0.499 nan 8.300 nan 0.000 0.453 653 K N 1.431 121.941 120.400 0.183 0.000 2.480 653 K HA 0.921 5.241 4.320 -0.000 0.000 0.258 653 K C -2.274 174.384 176.600 0.095 0.000 0.990 653 K CA -1.106 55.205 56.287 0.040 0.000 0.857 653 K CB 2.939 35.298 32.500 -0.235 0.000 1.384 653 K HN 0.595 nan 8.250 nan 0.000 0.446 654 L N 1.267 122.556 121.223 0.109 0.000 2.455 654 L HA 0.329 4.669 4.340 -0.000 0.000 0.264 654 L C -1.583 175.341 176.870 0.089 0.000 0.968 654 L CA -0.072 54.813 54.840 0.073 0.000 0.827 654 L CB 2.329 44.278 42.059 -0.183 0.000 1.317 654 L HN 0.885 nan 8.230 nan 0.000 0.407 655 Q N 1.994 121.849 119.800 0.092 0.000 2.413 655 Q HA 0.751 5.091 4.340 -0.000 0.000 0.276 655 Q C -1.072 174.960 176.000 0.053 0.000 1.099 655 Q CA -0.794 54.986 55.803 -0.039 0.000 0.814 655 Q CB 1.975 30.531 28.738 -0.304 0.000 1.379 655 Q HN 0.657 nan 8.270 nan 0.000 0.436 656 S N 1.174 116.865 115.700 -0.016 0.000 2.632 656 S HA 0.747 5.217 4.470 -0.000 0.000 0.271 656 S C -0.413 174.093 174.600 -0.156 0.000 1.260 656 S CA -0.601 57.467 58.200 -0.220 0.000 1.010 656 S CB 0.362 63.388 63.200 -0.291 0.000 0.965 656 S HN 0.640 nan 8.310 nan 0.000 0.534 657 F N -0.523 119.156 119.950 -0.452 0.000 2.631 657 F HA 0.829 5.356 4.527 -0.000 0.000 0.308 657 F C -0.551 175.066 175.800 -0.304 0.000 1.097 657 F CA -0.676 57.120 58.000 -0.340 0.000 0.952 657 F CB 1.207 39.929 39.000 -0.463 0.000 1.307 657 F HN 0.854 nan 8.300 nan 0.000 0.450 658 S N 1.629 117.325 115.700 -0.008 0.000 2.745 658 S HA 0.788 5.258 4.470 -0.000 0.000 0.306 658 S C 0.697 175.430 174.600 0.221 0.000 1.137 658 S CA -0.399 57.787 58.200 -0.023 0.000 0.900 658 S CB 1.120 64.288 63.200 -0.053 0.000 1.176 658 S HN 1.438 nan 8.310 nan 0.000 0.520 659 A N 0.391 123.308 122.820 0.162 0.000 1.978 659 A HA 0.239 4.559 4.320 -0.000 0.000 0.220 659 A C 2.082 179.787 177.584 0.202 0.000 1.170 659 A CA 1.883 54.041 52.037 0.201 0.000 0.636 659 A CB -1.426 17.668 19.000 0.156 0.000 0.810 659 A HN 1.402 nan 8.150 nan 0.000 0.448 660 A N -1.354 121.553 122.820 0.144 0.000 2.169 660 A HA 0.495 4.815 4.320 -0.000 0.000 0.210 660 A C 0.952 178.604 177.584 0.113 0.000 1.168 660 A CA 1.148 53.262 52.037 0.128 0.000 0.813 660 A CB -0.132 18.914 19.000 0.077 0.000 0.861 660 A HN 1.183 nan 8.150 nan 0.000 0.481 661 S N -2.985 112.778 115.700 0.105 0.000 2.636 661 S HA 0.729 5.199 4.470 -0.000 0.000 0.266 661 S C -0.741 173.910 174.600 0.085 0.000 1.147 661 S CA -0.203 58.043 58.200 0.077 0.000 0.815 661 S CB 0.849 64.069 63.200 0.035 0.000 1.119 661 S HN 1.510 nan 8.310 nan 0.000 0.470 662 A N 0.982 123.829 122.820 0.044 0.000 2.469 662 A HA 0.918 5.237 4.320 -0.000 0.000 0.299 662 A C 0.149 177.684 177.584 -0.083 0.000 1.098 662 A CA -0.233 51.818 52.037 0.023 0.000 0.737 662 A CB 1.375 20.424 19.000 0.081 0.000 1.312 662 A HN 2.001 nan 8.150 nan 0.000 0.414 663 S N 0.712 116.337 115.700 -0.125 0.000 2.600 663 S HA 0.348 4.818 4.470 -0.000 0.000 0.265 663 S C 0.123 174.541 174.600 -0.303 0.000 1.325 663 S CA -0.148 57.955 58.200 -0.163 0.000 1.002 663 S CB 0.239 63.366 63.200 -0.122 0.000 0.921 663 S HN 0.710 nan 8.310 nan 0.000 0.554 664 E N -0.008 120.054 120.200 -0.231 0.000 2.438 664 E HA 0.167 4.517 4.350 -0.000 0.000 0.261 664 E C -0.678 175.733 176.600 -0.315 0.000 1.103 664 E CA 0.209 56.451 56.400 -0.264 0.000 0.959 664 E CB 0.220 29.864 29.700 -0.093 0.000 0.958 664 E HN 0.541 nan 8.360 nan 0.000 0.447 665 F N 0.870 120.763 119.950 -0.094 0.000 2.410 665 F HA 0.056 4.583 4.527 -0.000 0.000 0.334 665 F C 1.325 177.080 175.800 -0.074 0.000 1.134 665 F CA -0.503 57.419 58.000 -0.130 0.000 1.227 665 F CB 0.818 39.695 39.000 -0.205 0.000 1.194 665 F HN 0.395 nan 8.300 nan 0.000 0.571 666 S N 1.844 117.633 115.700 0.149 0.000 2.612 666 S HA 0.495 4.965 4.470 -0.000 0.000 0.253 666 S C 0.112 174.771 174.600 0.098 0.000 1.346 666 S CA -0.784 57.474 58.200 0.098 0.000 0.976 666 S CB 0.376 63.620 63.200 0.072 0.000 0.949 666 S HN 0.878 nan 8.310 nan 0.000 0.584 667 A N 0.059 122.927 122.820 0.081 0.000 2.483 667 A HA 0.393 4.713 4.320 -0.000 0.000 0.238 667 A C 0.022 177.650 177.584 0.074 0.000 1.070 667 A CA -0.488 51.592 52.037 0.072 0.000 0.770 667 A CB -0.454 18.590 19.000 0.072 0.000 1.008 667 A HN 0.955 nan 8.150 nan 0.000 0.497 668 L N 2.471 123.729 121.223 0.059 0.000 2.369 668 L HA 0.296 4.636 4.340 -0.000 0.000 0.279 668 L C -0.193 176.755 176.870 0.130 0.000 1.108 668 L CA 0.588 55.476 54.840 0.080 0.000 0.852 668 L CB 0.153 42.245 42.059 0.054 0.000 1.169 668 L HN 0.528 nan 8.230 nan 0.000 0.452 669 K N 5.093 125.614 120.400 0.202 0.000 2.324 669 K HA 0.424 4.744 4.320 -0.000 0.000 0.253 669 K C -0.963 175.840 176.600 0.339 0.000 0.932 669 K CA -0.601 55.822 56.287 0.226 0.000 0.799 669 K CB 2.066 34.689 32.500 0.204 0.000 1.154 669 K HN 0.628 nan 8.250 nan 0.000 0.425 670 Q N 0.443 120.404 119.800 0.267 0.000 2.222 670 Q HA 0.673 5.013 4.340 -0.000 0.000 0.252 670 Q C 0.012 176.212 176.000 0.333 0.000 0.926 670 Q CA -0.904 55.080 55.803 0.303 0.000 0.899 670 Q CB 1.991 30.837 28.738 0.180 0.000 1.250 670 Q HN 0.779 nan 8.270 nan 0.000 0.441 671 G N 1.233 110.302 108.800 0.448 0.000 2.742 671 G HA2 0.402 4.362 3.960 -0.000 0.000 0.296 671 G HA3 0.402 4.362 3.960 -0.000 0.000 0.296 671 G C -1.356 173.769 174.900 0.375 0.000 1.436 671 G CA -0.662 44.653 45.100 0.358 0.000 0.928 671 G HN 0.310 nan 8.290 nan 0.000 0.520 672 R N 0.630 121.280 120.500 0.249 0.000 2.407 672 R HA 0.533 4.873 4.340 -0.000 0.000 0.303 672 R C 0.649 177.076 176.300 0.212 0.000 0.981 672 R CA -0.359 55.878 56.100 0.227 0.000 0.905 672 R CB 1.371 31.757 30.300 0.143 0.000 1.099 672 R HN 0.762 nan 8.270 nan 0.000 0.459 673 T N 0.437 115.136 114.554 0.241 0.000 2.856 673 T HA 0.082 4.432 4.350 -0.000 0.000 0.306 673 T C 0.509 175.278 174.700 0.115 0.000 1.062 673 T CA -0.583 61.617 62.100 0.167 0.000 1.083 673 T CB 0.784 69.758 68.868 0.178 0.000 0.984 673 T HN 0.426 nan 8.240 nan 0.000 0.542 674 Q N 1.047 120.892 119.800 0.075 0.000 2.417 674 Q HA 0.225 4.565 4.340 -0.000 0.000 0.241 674 Q C 0.505 176.532 176.000 0.045 0.000 1.008 674 Q CA -0.560 55.271 55.803 0.047 0.000 0.901 674 Q CB 0.623 29.370 28.738 0.014 0.000 1.259 674 Q HN 0.668 nan 8.270 nan 0.000 0.489 675 R N 1.110 121.631 120.500 0.034 0.000 2.349 675 R HA 0.479 4.819 4.340 -0.000 0.000 0.299 675 R C -2.420 173.891 176.300 0.018 0.000 1.027 675 R CA -1.762 54.356 56.100 0.030 0.000 0.958 675 R CB -0.313 30.004 30.300 0.028 0.000 1.047 675 R HN 0.309 nan 8.270 nan 0.000 0.468 676 P HA 0.000 nan 4.420 nan 0.000 0.216 676 P CA 0.000 63.106 63.100 0.010 0.000 0.800 676 P CB 0.000 31.708 31.700 0.013 0.000 0.726