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_E 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 0.000 177.640 177.584 0.094 0.000 1.274 467 A CA 0.000 52.095 52.037 0.096 0.000 0.836 467 A CB 0.000 19.045 19.000 0.074 0.000 0.831 468 P HA 0.765 nan 4.420 nan 0.000 0.287 468 P C -1.051 176.302 177.300 0.089 0.000 1.290 468 P CA -0.678 62.471 63.100 0.083 0.000 0.889 468 P CB 0.743 32.476 31.700 0.056 0.000 1.190 469 F N 1.708 121.624 119.950 -0.057 0.000 2.408 469 F HA 0.590 5.117 4.527 0.000 0.000 0.344 469 F C -0.711 175.026 175.800 -0.104 0.000 1.112 469 F CA -0.752 57.204 58.000 -0.073 0.000 1.096 469 F CB 0.429 39.396 39.000 -0.054 0.000 1.129 469 F HN 0.088 nan 8.300 nan 0.000 0.486 470 I N 8.279 128.321 120.570 -0.879 0.000 2.534 470 I HA 0.353 4.523 4.170 0.000 0.000 0.286 470 I C -1.030 174.600 176.117 -0.812 0.000 1.094 470 I CA -0.524 60.319 61.300 -0.761 0.000 1.055 470 I CB 1.959 39.656 38.000 -0.505 0.000 1.225 470 I HN 0.647 nan 8.210 nan 0.000 0.435 471 M N 8.365 127.528 119.600 -0.728 0.000 2.073 471 M HA 0.456 4.936 4.480 0.000 0.000 0.261 471 M C -2.916 173.234 176.300 -0.249 0.000 0.928 471 M CA -1.344 53.695 55.300 -0.434 0.000 1.006 471 M CB 2.063 34.449 32.600 -0.358 0.000 1.893 471 M HN 0.109 nan 8.290 nan 0.000 0.440 472 P HA 0.174 nan 4.420 nan 0.000 0.267 472 P C -0.678 176.573 177.300 -0.082 0.000 1.205 472 P CA 0.170 63.139 63.100 -0.219 0.000 0.765 472 P CB 0.380 31.843 31.700 -0.395 0.000 0.828 473 I N 2.415 122.967 120.570 -0.030 0.000 2.505 473 I HA 0.022 4.192 4.170 0.000 0.000 0.287 473 I C 1.479 177.610 176.117 0.023 0.000 1.104 473 I CA 0.233 61.541 61.300 0.013 0.000 1.387 473 I CB 0.559 38.580 38.000 0.035 0.000 1.404 473 I HN 0.430 nan 8.210 nan 0.000 0.528 474 A N 4.732 127.575 122.820 0.038 0.000 1.943 474 A HA 0.176 4.496 4.320 0.000 0.000 0.213 474 A C 0.849 178.465 177.584 0.053 0.000 1.181 474 A CA 0.676 52.744 52.037 0.051 0.000 0.653 474 A CB 0.130 19.163 19.000 0.056 0.000 0.833 474 A HN 0.642 nan 8.150 nan 0.000 0.451 475 S N -1.286 114.457 115.700 0.071 0.000 2.556 475 S HA 0.590 5.060 4.470 0.000 0.000 0.271 475 S C -0.858 173.821 174.600 0.131 0.000 1.135 475 S CA -0.849 57.411 58.200 0.100 0.000 0.858 475 S CB 1.945 65.221 63.200 0.127 0.000 1.114 475 S HN 0.445 nan 8.310 nan 0.000 0.468 476 K N 1.189 121.679 120.400 0.151 0.000 2.501 476 K HA 0.619 4.939 4.320 0.000 0.000 0.252 476 K C -2.095 174.639 176.600 0.223 0.000 0.934 476 K CA -0.697 55.661 56.287 0.118 0.000 0.797 476 K CB 1.545 34.071 32.500 0.043 0.000 1.270 476 K HN 0.861 nan 8.250 nan 0.000 0.431 477 Y N 0.161 120.466 120.300 0.008 0.000 2.581 477 Y HA 0.505 5.055 4.550 0.000 0.000 0.337 477 Y C -1.283 174.620 175.900 0.006 0.000 1.108 477 Y CA -1.253 56.849 58.100 0.004 0.000 1.033 477 Y CB 1.203 39.663 38.460 -0.000 0.000 1.318 477 Y HN 0.225 nan 8.280 nan 0.000 0.459 478 K N 1.293 121.737 120.400 0.074 0.000 2.106 478 K HA 0.447 4.767 4.320 0.000 0.000 0.246 478 K C -1.433 175.212 176.600 0.074 0.000 0.987 478 K CA -0.603 55.688 56.287 0.007 0.000 0.904 478 K CB 1.349 33.862 32.500 0.022 0.000 1.071 478 K HN 0.940 nan 8.250 nan 0.000 0.453 479 D N 1.579 121.995 120.400 0.025 0.000 3.345 479 D HA 0.022 4.662 4.640 0.000 0.000 0.124 479 D C -1.458 174.849 176.300 0.012 0.000 0.894 479 D CA -0.332 53.696 54.000 0.047 0.000 1.940 479 D CB -0.560 40.309 40.800 0.115 0.000 0.840 479 D HN 0.409 nan 8.370 nan 0.000 0.885 480 L N 1.116 122.342 121.223 0.006 0.000 3.755 480 L HA 0.091 4.431 4.340 0.000 0.000 0.587 480 L C 0.807 177.669 176.870 -0.013 0.000 1.235 480 L CA 1.842 56.682 54.840 -0.001 0.000 0.876 480 L CB -1.446 40.615 42.059 0.003 0.000 1.431 480 L HN 1.021 nan 8.230 nan 0.000 0.840 481 G N -0.730 108.057 108.800 -0.022 0.000 2.539 481 G HA2 0.194 4.154 3.960 0.000 0.000 0.686 481 G HA3 0.194 4.154 3.960 0.000 0.000 0.686 481 G C -0.427 174.427 174.900 -0.076 0.000 1.258 481 G CA -0.604 44.474 45.100 -0.036 0.000 0.846 481 G HN 0.373 nan 8.290 nan 0.000 0.647 482 T N 1.664 116.169 114.554 -0.083 0.000 2.799 482 T HA 0.613 4.963 4.350 0.000 0.000 0.286 482 T C 0.397 174.981 174.700 -0.194 0.000 0.973 482 T CA -0.500 61.520 62.100 -0.133 0.000 1.035 482 T CB 1.340 70.163 68.868 -0.074 0.000 0.932 482 T HN 0.530 nan 8.240 nan 0.000 0.469 483 I N 4.408 124.740 120.570 -0.397 0.000 2.354 483 I HA 0.319 4.489 4.170 0.000 0.000 0.286 483 I C -0.156 175.789 176.117 -0.286 0.000 1.007 483 I CA -0.722 60.325 61.300 -0.423 0.000 1.167 483 I CB 0.933 38.451 38.000 -0.805 0.000 1.320 483 I HN 0.520 nan 8.210 nan 0.000 0.458 484 L N 6.304 127.471 121.223 -0.093 0.000 2.289 484 L HA 0.416 4.756 4.340 0.000 0.000 0.285 484 L C 0.167 177.062 176.870 0.043 0.000 1.049 484 L CA -0.598 54.239 54.840 -0.005 0.000 0.804 484 L CB 1.180 43.253 42.059 0.023 0.000 1.195 484 L HN 0.571 nan 8.230 nan 0.000 0.428 485 E N 2.456 122.705 120.200 0.083 0.000 2.210 485 E HA 0.808 5.158 4.350 0.000 0.000 0.266 485 E C -0.593 176.051 176.600 0.073 0.000 0.883 485 E CA -0.561 55.899 56.400 0.100 0.000 0.761 485 E CB 2.181 31.972 29.700 0.152 0.000 1.156 485 E HN 0.605 nan 8.360 nan 0.000 0.412 486 G N 2.064 110.899 108.800 0.058 0.000 2.846 486 G HA2 0.514 4.474 3.960 0.000 0.000 0.299 486 G HA3 0.514 4.474 3.960 0.000 0.000 0.299 486 G C -1.466 173.441 174.900 0.012 0.000 1.242 486 G CA -0.938 44.179 45.100 0.028 0.000 0.800 486 G HN 0.576 nan 8.290 nan 0.000 0.538 487 K N 0.447 120.830 120.400 -0.028 0.000 2.601 487 K HA 0.469 4.789 4.320 0.000 0.000 0.249 487 K C -0.675 175.864 176.600 -0.102 0.000 0.966 487 K CA -0.699 55.555 56.287 -0.056 0.000 0.827 487 K CB 1.438 33.886 32.500 -0.087 0.000 1.178 487 K HN 0.416 nan 8.250 nan 0.000 0.437 488 I N 4.592 125.121 120.570 -0.068 0.000 2.664 488 I HA -0.038 4.132 4.170 0.000 0.000 0.284 488 I C 0.917 176.945 176.117 -0.148 0.000 1.154 488 I CA 0.204 61.441 61.300 -0.104 0.000 1.402 488 I CB 0.583 38.600 38.000 0.029 0.000 1.395 488 I HN 0.622 nan 8.210 nan 0.000 0.545 489 E N 5.612 125.682 120.200 -0.215 0.000 2.474 489 E HA 0.367 4.717 4.350 0.000 0.000 0.195 489 E C 0.087 176.582 176.600 -0.175 0.000 1.039 489 E CA -0.027 56.260 56.400 -0.189 0.000 0.881 489 E CB 0.805 30.416 29.700 -0.148 0.000 0.970 489 E HN 0.727 nan 8.360 nan 0.000 0.486 490 A N -0.438 122.265 122.820 -0.195 0.000 2.580 490 A HA 0.545 4.865 4.320 0.000 0.000 0.301 490 A C 0.265 177.820 177.584 -0.048 0.000 1.054 490 A CA -0.152 51.797 52.037 -0.146 0.000 0.751 490 A CB 0.477 19.262 19.000 -0.358 0.000 1.275 490 A HN 0.221 nan 8.150 nan 0.000 0.403 491 G N 0.663 109.501 108.800 0.063 0.000 2.553 491 G HA2 0.456 4.416 3.960 0.000 0.000 0.242 491 G HA3 0.456 4.416 3.960 0.000 0.000 0.242 491 G C 0.303 175.330 174.900 0.211 0.000 1.277 491 G CA 0.376 45.570 45.100 0.157 0.000 0.910 491 G HN 2.912 nan 8.290 nan 0.000 0.576 492 S N -1.665 114.180 115.700 0.241 0.000 2.656 492 S HA 0.774 5.244 4.470 0.000 0.000 0.273 492 S C -1.195 173.300 174.600 -0.175 0.000 1.168 492 S CA 0.054 58.322 58.200 0.113 0.000 0.817 492 S CB 2.330 65.544 63.200 0.024 0.000 1.146 492 S HN 2.300 nan 8.310 nan 0.000 0.475 493 I N 0.293 120.699 120.570 -0.273 0.000 2.656 493 I HA 0.598 4.768 4.170 0.000 0.000 0.292 493 I C -1.458 174.502 176.117 -0.262 0.000 1.144 493 I CA -0.692 60.301 61.300 -0.511 0.000 1.038 493 I CB 1.958 39.500 38.000 -0.764 0.000 1.244 493 I HN 0.798 nan 8.210 nan 0.000 0.420 494 K N 5.543 125.801 120.400 -0.236 0.000 2.203 494 K HA 0.376 4.696 4.320 0.000 0.000 0.251 494 K C -0.750 175.760 176.600 -0.150 0.000 0.944 494 K CA -1.090 55.103 56.287 -0.157 0.000 0.829 494 K CB 2.000 34.426 32.500 -0.122 0.000 1.125 494 K HN 0.643 nan 8.250 nan 0.000 0.430 495 K N 2.289 122.613 120.400 -0.127 0.000 2.524 495 K HA -0.142 4.178 4.320 0.000 0.000 0.279 495 K C -0.312 176.228 176.600 -0.100 0.000 0.993 495 K CA 0.484 56.699 56.287 -0.119 0.000 1.030 495 K CB 0.120 32.551 32.500 -0.115 0.000 0.891 495 K HN 0.567 nan 8.250 nan 0.000 0.488 496 N N 1.284 119.930 118.700 -0.090 0.000 2.754 496 N HA -0.157 4.583 4.740 0.000 0.000 0.248 496 N C -1.307 174.156 175.510 -0.078 0.000 1.093 496 N CA 1.191 54.198 53.050 -0.073 0.000 0.699 496 N CB -1.377 37.075 38.487 -0.059 0.000 1.016 496 N HN 0.522 nan 8.380 nan 0.000 0.552 497 S N -0.098 115.542 115.700 -0.100 0.000 2.745 497 S HA 0.522 4.992 4.470 0.000 0.000 0.292 497 S C 0.380 174.925 174.600 -0.091 0.000 1.133 497 S CA -0.678 57.458 58.200 -0.107 0.000 0.998 497 S CB 1.356 64.460 63.200 -0.160 0.000 1.087 497 S HN 0.207 nan 8.310 nan 0.000 0.551 498 N N 0.906 119.559 118.700 -0.079 0.000 2.405 498 N HA 0.607 5.347 4.740 0.000 0.000 0.299 498 N C -0.947 174.533 175.510 -0.051 0.000 1.075 498 N CA -0.500 52.518 53.050 -0.054 0.000 0.884 498 N CB 1.634 40.099 38.487 -0.037 0.000 1.194 498 N HN 0.438 nan 8.380 nan 0.000 0.491 499 V N -0.667 119.235 119.914 -0.020 0.000 2.914 499 V HA 0.651 4.771 4.120 0.000 0.000 0.314 499 V C -0.644 175.471 176.094 0.035 0.000 1.084 499 V CA -1.066 61.251 62.300 0.028 0.000 0.963 499 V CB 1.886 33.754 31.823 0.074 0.000 1.025 499 V HN 0.426 nan 8.190 nan 0.000 0.432 500 L N 3.538 124.789 121.223 0.048 0.000 2.309 500 L HA 0.704 5.044 4.340 0.000 0.000 0.282 500 L C -0.261 176.619 176.870 0.017 0.000 1.036 500 L CA -0.089 54.761 54.840 0.017 0.000 0.806 500 L CB 1.746 43.804 42.059 -0.001 0.000 1.220 500 L HN 0.661 nan 8.230 nan 0.000 0.429 501 V N 6.410 126.322 119.914 -0.004 0.000 2.334 501 V HA 0.361 4.481 4.120 0.000 0.000 0.267 501 V C 0.366 176.404 176.094 -0.093 0.000 1.040 501 V CA -0.456 61.837 62.300 -0.012 0.000 0.866 501 V CB 0.776 32.610 31.823 0.018 0.000 1.019 501 V HN 0.684 nan 8.190 nan 0.000 0.468 502 M N 7.601 127.144 119.600 -0.095 0.000 2.409 502 M HA 0.426 4.906 4.480 0.000 0.000 0.329 502 M C -1.755 174.381 176.300 -0.274 0.000 1.180 502 M CA -2.471 52.736 55.300 -0.155 0.000 1.053 502 M CB 1.866 34.415 32.600 -0.085 0.000 1.586 502 M HN 0.254 nan 8.290 nan 0.000 0.461 503 P HA 0.145 nan 4.420 nan 0.000 0.262 503 P C 1.075 178.215 177.300 -0.267 0.000 1.304 503 P CA 0.362 63.320 63.100 -0.237 0.000 0.859 503 P CB -0.374 31.235 31.700 -0.152 0.000 1.310 504 I N -3.397 116.923 120.570 -0.418 0.000 2.916 504 I HA -0.045 4.125 4.170 0.000 0.000 0.267 504 I C 0.416 176.442 176.117 -0.150 0.000 1.263 504 I CA 0.832 61.965 61.300 -0.277 0.000 1.471 504 I CB -1.432 36.390 38.000 -0.297 0.000 1.089 504 I HN -0.101 nan 8.210 nan 0.000 0.468 505 N N 1.255 119.873 118.700 -0.136 0.000 2.741 505 N HA -0.275 4.465 4.740 0.000 0.000 0.250 505 N C 0.138 175.615 175.510 -0.056 0.000 1.115 505 N CA 1.113 54.115 53.050 -0.080 0.000 0.724 505 N CB -1.297 37.154 38.487 -0.061 0.000 1.090 505 N HN 0.828 nan 8.380 nan 0.000 0.558 506 Q N -0.229 119.537 119.800 -0.058 0.000 2.299 506 Q HA 0.448 4.788 4.340 0.000 0.000 0.246 506 Q C -0.665 175.325 176.000 -0.016 0.000 0.935 506 Q CA 0.048 55.834 55.803 -0.029 0.000 0.887 506 Q CB 0.918 29.645 28.738 -0.017 0.000 1.223 506 Q HN 0.271 nan 8.270 nan 0.000 0.439 507 T N 4.164 118.712 114.554 -0.010 0.000 2.824 507 T HA 0.623 4.973 4.350 0.000 0.000 0.280 507 T C -0.594 174.106 174.700 -0.001 0.000 0.995 507 T CA -0.603 61.494 62.100 -0.005 0.000 1.009 507 T CB 0.522 69.385 68.868 -0.009 0.000 0.955 507 T HN 0.507 nan 8.240 nan 0.000 0.452 508 L N 1.500 122.723 121.223 0.001 0.000 2.327 508 L HA 0.596 4.936 4.340 0.000 0.000 0.258 508 L C -0.153 176.710 176.870 -0.010 0.000 1.024 508 L CA -1.035 53.805 54.840 -0.000 0.000 0.825 508 L CB 2.426 44.491 42.059 0.010 0.000 1.386 508 L HN 0.568 nan 8.230 nan 0.000 0.417 509 E N 0.683 120.874 120.200 -0.015 0.000 2.166 509 E HA 0.424 4.774 4.350 0.000 0.000 0.275 509 E C -1.495 175.087 176.600 -0.031 0.000 0.941 509 E CA -0.702 55.682 56.400 -0.027 0.000 0.784 509 E CB 2.068 31.753 29.700 -0.026 0.000 1.115 509 E HN 0.305 nan 8.360 nan 0.000 0.399 510 V N 4.507 124.392 119.914 -0.049 0.000 2.408 510 V HA 0.087 4.207 4.120 0.000 0.000 0.267 510 V C 1.187 177.244 176.094 -0.062 0.000 1.047 510 V CA 0.136 62.402 62.300 -0.057 0.000 0.937 510 V CB 0.763 32.531 31.823 -0.092 0.000 0.999 510 V HN 0.902 nan 8.190 nan 0.000 0.472 511 T N 0.725 115.250 114.554 -0.048 0.000 3.054 511 T HA 0.637 4.987 4.350 0.000 0.000 0.255 511 T C 0.330 174.987 174.700 -0.072 0.000 1.035 511 T CA 0.428 62.500 62.100 -0.047 0.000 0.941 511 T CB 0.473 69.329 68.868 -0.021 0.000 1.026 511 T HN 1.113 nan 8.240 nan 0.000 0.533 512 A N 0.521 123.280 122.820 -0.102 0.000 2.583 512 A HA 0.642 4.962 4.320 0.000 0.000 0.298 512 A C -1.911 175.503 177.584 -0.283 0.000 1.055 512 A CA -0.935 50.962 52.037 -0.234 0.000 0.714 512 A CB 0.696 19.566 19.000 -0.216 0.000 1.277 512 A HN 0.253 nan 8.150 nan 0.000 0.406 513 I N 1.409 121.728 120.570 -0.418 0.000 2.474 513 I HA 0.607 4.777 4.170 0.000 0.000 0.294 513 I C -1.160 174.662 176.117 -0.492 0.000 1.005 513 I CA -0.277 60.846 61.300 -0.296 0.000 1.113 513 I CB 1.675 39.578 38.000 -0.161 0.000 1.289 513 I HN 0.565 nan 8.210 nan 0.000 0.436 514 Y N 3.443 123.747 120.300 0.007 0.000 2.361 514 Y HA 0.400 4.950 4.550 0.000 0.000 0.337 514 Y C -0.092 175.818 175.900 0.017 0.000 0.965 514 Y CA -1.319 56.788 58.100 0.012 0.000 1.091 514 Y CB 1.226 39.697 38.460 0.018 0.000 1.182 514 Y HN 0.622 nan 8.280 nan 0.000 0.450 515 D N 0.488 120.975 120.400 0.145 0.000 2.393 515 D HA 0.014 4.654 4.640 0.000 0.000 0.246 515 D C 0.487 176.844 176.300 0.096 0.000 1.275 515 D CA -0.315 53.739 54.000 0.091 0.000 0.979 515 D CB 0.697 41.531 40.800 0.057 0.000 1.101 515 D HN 0.667 nan 8.370 nan 0.000 0.505 516 E N -0.751 119.487 120.200 0.063 0.000 2.333 516 E HA -0.100 4.250 4.350 0.000 0.000 0.198 516 E C 1.629 178.256 176.600 0.045 0.000 1.007 516 E CA 0.967 57.398 56.400 0.051 0.000 0.845 516 E CB -0.197 29.524 29.700 0.035 0.000 0.766 516 E HN 0.553 nan 8.360 nan 0.000 0.507 517 A N 1.060 123.909 122.820 0.049 0.000 2.206 517 A HA -0.117 4.203 4.320 0.000 0.000 0.211 517 A C 0.341 177.953 177.584 0.047 0.000 1.158 517 A CA 0.682 52.744 52.037 0.041 0.000 0.761 517 A CB 0.117 19.140 19.000 0.039 0.000 0.801 517 A HN 0.140 nan 8.150 nan 0.000 0.473 518 D N -1.641 118.799 120.400 0.067 0.000 3.070 518 D HA -0.131 4.509 4.640 0.000 0.000 0.210 518 D C 0.009 176.383 176.300 0.124 0.000 1.103 518 D CA 1.567 55.602 54.000 0.057 0.000 0.980 518 D CB -1.135 39.665 40.800 -0.001 0.000 1.100 518 D HN 0.671 nan 8.370 nan 0.000 0.423 519 E N 0.979 121.271 120.200 0.153 0.000 2.249 519 E HA 0.350 4.700 4.350 0.000 0.000 0.280 519 E C -0.180 176.556 176.600 0.227 0.000 1.016 519 E CA -0.460 56.039 56.400 0.165 0.000 0.830 519 E CB 0.941 30.692 29.700 0.085 0.000 1.081 519 E HN 0.194 nan 8.360 nan 0.000 0.395 520 E N 3.696 124.022 120.200 0.210 0.000 2.373 520 E HA 0.279 4.629 4.350 0.000 0.000 0.267 520 E C -0.411 176.137 176.600 -0.087 0.000 1.032 520 E CA -0.289 56.073 56.400 -0.063 0.000 0.889 520 E CB 0.464 30.098 29.700 -0.110 0.000 0.984 520 E HN 0.532 nan 8.360 nan 0.000 0.425 521 I N 0.540 121.012 120.570 -0.164 0.000 2.828 521 I HA 0.333 4.503 4.170 0.000 0.000 0.302 521 I C 0.716 176.759 176.117 -0.124 0.000 1.101 521 I CA -0.786 60.453 61.300 -0.101 0.000 1.031 521 I CB 2.135 40.099 38.000 -0.060 0.000 1.231 521 I HN 0.561 nan 8.210 nan 0.000 0.427 522 S N 2.365 118.013 115.700 -0.087 0.000 2.428 522 S HA 0.059 4.529 4.470 0.000 0.000 0.230 522 S C 0.669 175.215 174.600 -0.091 0.000 1.014 522 S CA 0.726 58.874 58.200 -0.086 0.000 0.957 522 S CB -0.686 62.477 63.200 -0.061 0.000 0.784 522 S HN 1.072 nan 8.310 nan 0.000 0.499 523 S N -1.193 114.459 115.700 -0.080 0.000 2.578 523 S HA 0.630 5.100 4.470 0.000 0.000 0.272 523 S C -1.208 173.359 174.600 -0.054 0.000 1.145 523 S CA -0.813 57.340 58.200 -0.079 0.000 0.835 523 S CB 1.430 64.587 63.200 -0.071 0.000 1.104 523 S HN 0.069 nan 8.310 nan 0.000 0.458 524 S N 1.425 117.098 115.700 -0.045 0.000 2.605 524 S HA 0.587 5.057 4.470 0.000 0.000 0.308 524 S C 0.493 175.104 174.600 0.019 0.000 1.113 524 S CA -0.985 57.211 58.200 -0.006 0.000 1.049 524 S CB 0.288 63.496 63.200 0.013 0.000 1.001 524 S HN 0.787 nan 8.310 nan 0.000 0.480 525 I N 1.148 121.730 120.570 0.020 0.000 3.363 525 I HA 0.444 4.614 4.170 0.000 0.000 0.234 525 I C 1.000 177.150 176.117 0.055 0.000 1.263 525 I CA -0.929 60.393 61.300 0.036 0.000 0.921 525 I CB -0.086 37.927 38.000 0.021 0.000 1.614 525 I HN 0.633 nan 8.210 nan 0.000 0.879 526 C N 0.458 119.787 119.300 0.048 0.000 2.403 526 C HA 0.788 5.248 4.460 0.000 0.000 0.361 526 C C 1.488 176.478 174.990 0.000 0.000 1.274 526 C CA 0.420 59.455 59.018 0.028 0.000 2.433 526 C CB 0.090 27.838 27.740 0.014 0.000 2.323 526 C HN 1.396 nan 8.230 nan 0.000 0.614 527 G N 1.466 110.249 108.800 -0.029 0.000 2.304 527 G HA2 -0.178 3.782 3.960 0.000 0.000 0.252 527 G HA3 -0.178 3.782 3.960 0.000 0.000 0.252 527 G C -0.259 174.625 174.900 -0.028 0.000 1.014 527 G CA 0.626 45.703 45.100 -0.039 0.000 0.619 527 G HN 0.917 nan 8.290 nan 0.000 0.525 528 D N 0.746 121.141 120.400 -0.007 0.000 2.382 528 D HA 0.494 5.134 4.640 0.000 0.000 0.245 528 D C 0.511 176.814 176.300 0.004 0.000 1.120 528 D CA 0.255 54.258 54.000 0.005 0.000 0.890 528 D CB 1.165 41.977 40.800 0.020 0.000 1.201 528 D HN 0.377 nan 8.370 nan 0.000 0.433 529 Q N 1.530 121.336 119.800 0.010 0.000 2.368 529 Q HA 0.480 4.820 4.340 0.000 0.000 0.256 529 Q C -1.133 174.891 176.000 0.041 0.000 0.980 529 Q CA -0.614 55.200 55.803 0.017 0.000 0.887 529 Q CB 0.884 29.630 28.738 0.013 0.000 1.221 529 Q HN 0.314 nan 8.270 nan 0.000 0.458 530 V N 1.100 121.046 119.914 0.054 0.000 2.914 530 V HA 0.717 4.837 4.120 0.000 0.000 0.314 530 V C -0.787 175.364 176.094 0.096 0.000 1.084 530 V CA -1.166 61.179 62.300 0.076 0.000 0.963 530 V CB 2.261 34.126 31.823 0.071 0.000 1.025 530 V HN 0.706 nan 8.190 nan 0.000 0.432 531 R N 2.720 123.299 120.500 0.132 0.000 2.295 531 R HA 0.742 5.082 4.340 0.000 0.000 0.324 531 R C -1.091 175.305 176.300 0.161 0.000 0.968 531 R CA -0.484 55.707 56.100 0.151 0.000 0.837 531 R CB 1.583 31.992 30.300 0.181 0.000 1.133 531 R HN 0.746 nan 8.270 nan 0.000 0.450 532 L N 2.976 124.259 121.223 0.101 0.000 2.325 532 L HA 0.546 4.886 4.340 0.000 0.000 0.278 532 L C 0.171 177.072 176.870 0.051 0.000 1.023 532 L CA -0.807 54.075 54.840 0.069 0.000 0.811 532 L CB 1.703 43.792 42.059 0.049 0.000 1.249 532 L HN 0.417 nan 8.230 nan 0.000 0.431 533 R N 2.811 123.346 120.500 0.059 0.000 2.229 533 R HA 0.607 4.947 4.340 0.000 0.000 0.332 533 R C -1.022 175.279 176.300 0.002 0.000 0.989 533 R CA -0.511 55.609 56.100 0.035 0.000 0.842 533 R CB 1.297 31.656 30.300 0.100 0.000 1.119 533 R HN 0.536 nan 8.270 nan 0.000 0.456 534 V N 1.547 121.453 119.914 -0.013 0.000 2.919 534 V HA 0.697 4.817 4.120 0.000 0.000 0.316 534 V C -0.732 175.354 176.094 -0.013 0.000 1.077 534 V CA -1.100 61.193 62.300 -0.012 0.000 0.977 534 V CB 1.774 33.594 31.823 -0.005 0.000 1.039 534 V HN 0.882 nan 8.190 nan 0.000 0.441 535 R N 1.617 122.111 120.500 -0.011 0.000 2.532 535 R HA 0.765 5.105 4.340 0.000 0.000 0.297 535 R C -0.313 175.983 176.300 -0.007 0.000 0.984 535 R CA 0.445 56.539 56.100 -0.009 0.000 0.884 535 R CB 1.581 31.875 30.300 -0.010 0.000 1.182 535 R HN 1.861 nan 8.270 nan 0.000 0.442 536 G N 2.265 111.063 108.800 -0.004 0.000 2.361 536 G HA2 -0.047 3.913 3.960 0.000 0.000 0.305 536 G HA3 -0.047 3.913 3.960 0.000 0.000 0.305 536 G C -1.768 173.134 174.900 0.003 0.000 1.367 536 G CA -0.830 44.269 45.100 -0.001 0.000 0.951 536 G HN 0.594 nan 8.290 nan 0.000 0.615 537 D N -0.072 120.330 120.400 0.004 0.000 2.434 537 D HA 0.370 5.010 4.640 0.000 0.000 0.252 537 D C 0.862 177.171 176.300 0.016 0.000 1.185 537 D CA 0.806 54.811 54.000 0.009 0.000 0.886 537 D CB 1.081 41.886 40.800 0.008 0.000 1.148 537 D HN 0.584 nan 8.370 nan 0.000 0.483 538 D N -0.393 120.020 120.400 0.020 0.000 2.497 538 D HA -0.054 4.586 4.640 0.000 0.000 0.256 538 D C 1.076 177.401 176.300 0.042 0.000 1.273 538 D CA 0.066 54.086 54.000 0.033 0.000 0.812 538 D CB -0.481 40.333 40.800 0.023 0.000 1.190 538 D HN 0.168 nan 8.370 nan 0.000 0.524 539 S N -0.522 115.198 115.700 0.034 0.000 2.571 539 S HA -0.156 4.314 4.470 0.000 0.000 0.245 539 S C 0.834 175.465 174.600 0.052 0.000 0.976 539 S CA 0.887 59.108 58.200 0.034 0.000 0.954 539 S CB -0.220 62.996 63.200 0.026 0.000 0.756 539 S HN 0.193 nan 8.310 nan 0.000 0.535 540 D N 0.461 120.907 120.400 0.077 0.000 2.422 540 D HA 0.194 4.834 4.640 0.000 0.000 0.218 540 D C 0.018 176.460 176.300 0.236 0.000 1.047 540 D CA 0.118 54.197 54.000 0.132 0.000 0.885 540 D CB 0.341 41.209 40.800 0.114 0.000 1.035 540 D HN 0.264 nan 8.370 nan 0.000 0.502 541 V N 3.680 123.710 119.914 0.193 0.000 2.458 541 V HA -0.001 4.119 4.120 0.000 0.000 0.287 541 V C 0.528 176.664 176.094 0.071 0.000 1.009 541 V CA 0.542 62.992 62.300 0.249 0.000 1.091 541 V CB 0.015 31.927 31.823 0.147 0.000 0.960 541 V HN 0.163 nan 8.190 nan 0.000 0.476 542 Q N 2.735 122.439 119.800 -0.160 0.000 2.528 542 Q HA 0.472 4.812 4.340 0.000 0.000 0.289 542 Q C -0.209 175.584 176.000 -0.344 0.000 1.091 542 Q CA -0.864 54.759 55.803 -0.301 0.000 0.797 542 Q CB 1.756 30.268 28.738 -0.377 0.000 1.466 542 Q HN 0.478 nan 8.270 nan 0.000 0.436 543 T N -0.310 114.124 114.554 -0.200 0.000 2.751 543 T HA 0.384 4.734 4.350 0.000 0.000 0.279 543 T C 0.843 175.459 174.700 -0.139 0.000 0.941 543 T CA 1.417 63.449 62.100 -0.114 0.000 1.192 543 T CB -0.982 67.854 68.868 -0.053 0.000 0.883 543 T HN 0.977 nan 8.240 nan 0.000 0.534 544 G N 3.831 112.588 108.800 -0.073 0.000 2.624 544 G HA2 -0.135 3.825 3.960 0.000 0.000 0.190 544 G HA3 -0.135 3.825 3.960 0.000 0.000 0.190 544 G C 0.138 175.119 174.900 0.136 0.000 1.008 544 G CA -0.448 44.663 45.100 0.017 0.000 0.731 544 G HN 0.693 nan 8.290 nan 0.000 0.478 545 Y N 0.252 120.572 120.300 0.033 0.000 2.335 545 Y HA 0.418 4.968 4.550 0.000 0.000 0.348 545 Y C 0.763 176.650 175.900 -0.022 0.000 1.280 545 Y CA -0.441 57.670 58.100 0.017 0.000 1.504 545 Y CB 1.042 39.508 38.460 0.009 0.000 1.366 545 Y HN -0.003 nan 8.280 nan 0.000 0.621 546 V N 3.095 123.087 119.914 0.130 0.000 2.483 546 V HA 0.200 4.320 4.120 0.000 0.000 0.297 546 V C -0.283 175.794 176.094 -0.029 0.000 1.027 546 V CA -0.959 61.329 62.300 -0.021 0.000 0.855 546 V CB 1.484 33.251 31.823 -0.093 0.000 0.995 546 V HN 0.521 nan 8.190 nan 0.000 0.424 547 L N 4.067 125.266 121.223 -0.040 0.000 2.410 547 L HA 0.510 4.850 4.340 0.000 0.000 0.273 547 L C 0.473 177.307 176.870 -0.060 0.000 1.152 547 L CA 0.756 55.613 54.840 0.028 0.000 0.855 547 L CB 1.118 43.270 42.059 0.156 0.000 1.129 547 L HN 0.822 nan 8.230 nan 0.000 0.463 548 T N 0.922 115.529 114.554 0.089 0.000 2.792 548 T HA 0.338 4.688 4.350 0.000 0.000 0.303 548 T C -0.601 174.234 174.700 0.224 0.000 1.310 548 T CA -0.527 61.630 62.100 0.095 0.000 1.007 548 T CB 1.749 70.591 68.868 -0.044 0.000 1.335 548 T HN 0.654 nan 8.240 nan 0.000 0.504 549 S N 0.921 116.742 115.700 0.201 0.000 2.548 549 S HA 0.261 4.731 4.470 0.000 0.000 0.277 549 S C 1.461 176.085 174.600 0.041 0.000 1.315 549 S CA 0.338 58.609 58.200 0.117 0.000 1.050 549 S CB 0.730 63.993 63.200 0.104 0.000 0.918 549 S HN 1.005 nan 8.310 nan 0.000 0.497 550 T N 0.353 114.918 114.554 0.019 0.000 3.163 550 T HA 0.062 4.412 4.350 0.000 0.000 0.260 550 T C 1.253 175.950 174.700 -0.006 0.000 1.156 550 T CA 0.225 62.324 62.100 -0.001 0.000 1.072 550 T CB -0.196 68.668 68.868 -0.007 0.000 0.937 550 T HN 0.517 nan 8.240 nan 0.000 0.528 551 K N 2.624 123.024 120.400 0.001 0.000 2.017 551 K HA 0.097 4.417 4.320 0.000 0.000 0.207 551 K C 0.711 177.307 176.600 -0.007 0.000 1.035 551 K CA 0.851 57.138 56.287 0.000 0.000 0.947 551 K CB -0.224 32.281 32.500 0.008 0.000 0.749 551 K HN 0.540 nan 8.250 nan 0.000 0.443 552 N N 2.926 121.622 118.700 -0.006 0.000 2.776 552 N HA 0.237 4.977 4.740 0.000 0.000 0.245 552 N C -2.712 172.757 175.510 -0.069 0.000 1.121 552 N CA -1.216 51.814 53.050 -0.032 0.000 0.852 552 N CB 1.476 39.963 38.487 -0.000 0.000 1.142 552 N HN 0.049 nan 8.380 nan 0.000 0.514 553 P HA -0.034 nan 4.420 nan 0.000 0.271 553 P C 0.626 177.800 177.300 -0.210 0.000 1.216 553 P CA -0.188 62.843 63.100 -0.115 0.000 0.776 553 P CB 1.228 32.870 31.700 -0.098 0.000 0.881 554 V N 4.865 124.685 119.914 -0.156 0.000 2.814 554 V HA -0.064 4.056 4.120 0.000 0.000 0.307 554 V C 0.654 176.659 176.094 -0.148 0.000 1.089 554 V CA 0.233 62.450 62.300 -0.138 0.000 1.212 554 V CB -0.551 31.219 31.823 -0.088 0.000 0.912 554 V HN 0.496 nan 8.190 nan 0.000 0.497 555 H N 4.695 123.774 119.070 0.016 0.000 2.679 555 H HA 0.632 5.188 4.556 0.000 0.000 0.369 555 H C 0.250 175.578 175.328 0.001 0.000 1.178 555 H CA 0.258 56.314 56.048 0.014 0.000 1.419 555 H CB 1.381 31.160 29.762 0.029 0.000 1.458 555 H HN 0.949 nan 8.280 nan 0.000 0.605 556 A N 0.982 123.872 122.820 0.117 0.000 2.566 556 A HA 0.643 4.963 4.320 0.000 0.000 0.292 556 A C -0.344 177.271 177.584 0.052 0.000 1.112 556 A CA -0.416 51.654 52.037 0.054 0.000 0.707 556 A CB 2.588 21.596 19.000 0.013 0.000 1.302 556 A HN 0.674 nan 8.150 nan 0.000 0.409 557 T N -1.537 113.036 114.554 0.032 0.000 2.722 557 T HA 0.489 4.840 4.350 0.000 0.000 0.314 557 T C 0.167 174.906 174.700 0.065 0.000 1.675 557 T CA 0.614 62.747 62.100 0.054 0.000 1.003 557 T CB 0.791 69.707 68.868 0.080 0.000 1.602 557 T HN 1.604 nan 8.240 nan 0.000 0.496 558 T N -0.325 114.278 114.554 0.081 0.000 3.003 558 T HA 0.458 4.808 4.350 0.000 0.000 0.261 558 T C 0.539 175.303 174.700 0.106 0.000 1.003 558 T CA -0.285 61.865 62.100 0.084 0.000 0.917 558 T CB 0.125 69.018 68.868 0.041 0.000 1.084 558 T HN 0.430 nan 8.240 nan 0.000 0.522 559 R N 1.029 121.608 120.500 0.131 0.000 2.513 559 R HA 0.659 4.999 4.340 0.000 0.000 0.301 559 R C -1.709 174.715 176.300 0.206 0.000 0.968 559 R CA -0.720 55.429 56.100 0.082 0.000 0.872 559 R CB 1.762 32.079 30.300 0.028 0.000 1.177 559 R HN 0.423 nan 8.270 nan 0.000 0.444 560 F N 0.560 120.482 119.950 -0.047 0.000 2.686 560 F HA 0.642 5.169 4.527 0.000 0.000 0.311 560 F C -1.312 174.479 175.800 -0.015 0.000 1.128 560 F CA -1.308 56.676 58.000 -0.027 0.000 0.946 560 F CB 1.153 40.136 39.000 -0.028 0.000 1.336 560 F HN 0.205 nan 8.300 nan 0.000 0.457 561 I N 2.138 122.785 120.570 0.128 0.000 2.474 561 I HA 0.804 4.974 4.170 0.000 0.000 0.294 561 I C -0.539 175.695 176.117 0.195 0.000 1.005 561 I CA -1.049 60.284 61.300 0.055 0.000 1.113 561 I CB 1.731 39.770 38.000 0.065 0.000 1.289 561 I HN 0.985 nan 8.210 nan 0.000 0.436 562 A N 5.417 128.336 122.820 0.165 0.000 2.520 562 A HA 0.501 4.821 4.320 0.000 0.000 0.298 562 A C -0.929 176.752 177.584 0.161 0.000 1.051 562 A CA -0.629 51.562 52.037 0.257 0.000 0.690 562 A CB 1.597 20.926 19.000 0.549 0.000 1.281 562 A HN 0.692 nan 8.150 nan 0.000 0.402 563 Q N 0.327 120.180 119.800 0.088 0.000 2.392 563 Q HA 0.437 4.777 4.340 0.000 0.000 0.262 563 Q C -0.943 175.071 176.000 0.024 0.000 1.003 563 Q CA 0.690 56.512 55.803 0.031 0.000 0.888 563 Q CB 0.683 29.396 28.738 -0.043 0.000 1.260 563 Q HN 0.603 nan 8.270 nan 0.000 0.435 564 I N 1.339 121.932 120.570 0.039 0.000 2.586 564 I HA 0.320 4.490 4.170 0.000 0.000 0.288 564 I C -0.962 175.161 176.117 0.011 0.000 1.147 564 I CA -0.731 60.602 61.300 0.055 0.000 1.047 564 I CB 1.952 40.077 38.000 0.209 0.000 1.244 564 I HN 0.547 nan 8.210 nan 0.000 0.429 565 A N 7.376 130.177 122.820 -0.031 0.000 2.279 565 A HA 0.643 4.963 4.320 0.000 0.000 0.306 565 A C -0.382 177.192 177.584 -0.016 0.000 1.300 565 A CA -0.346 51.669 52.037 -0.035 0.000 0.925 565 A CB -0.070 18.895 19.000 -0.059 0.000 1.152 565 A HN 0.542 nan 8.150 nan 0.000 0.544 566 I N 2.839 123.396 120.570 -0.023 0.000 2.588 566 I HA 0.100 4.270 4.170 0.000 0.000 0.283 566 I C 0.897 176.999 176.117 -0.026 0.000 1.119 566 I CA 0.662 61.944 61.300 -0.030 0.000 1.419 566 I CB 0.739 38.696 38.000 -0.072 0.000 1.394 566 I HN 0.706 nan 8.210 nan 0.000 0.562 567 L N 3.798 125.013 121.223 -0.013 0.000 2.777 567 L HA 0.311 4.651 4.340 0.000 0.000 0.172 567 L C 0.623 177.490 176.870 -0.005 0.000 1.179 567 L CA 0.300 55.134 54.840 -0.010 0.000 0.859 567 L CB -0.095 41.962 42.059 -0.004 0.000 1.269 567 L HN 0.417 nan 8.230 nan 0.000 0.511 568 E N 1.017 121.221 120.200 0.006 0.000 2.969 568 E HA 0.302 4.652 4.350 0.000 0.000 0.213 568 E C -1.205 175.406 176.600 0.019 0.000 1.107 568 E CA -0.039 56.369 56.400 0.012 0.000 1.007 568 E CB 0.094 29.806 29.700 0.020 0.000 1.326 568 E HN -0.081 nan 8.360 nan 0.000 0.432 569 L N 2.665 123.887 121.223 -0.001 0.000 2.350 569 L HA 0.339 4.679 4.340 0.000 0.000 0.275 569 L C -1.434 175.448 176.870 0.020 0.000 1.099 569 L CA -1.440 53.398 54.840 -0.002 0.000 0.808 569 L CB 1.120 43.141 42.059 -0.063 0.000 1.149 569 L HN 0.319 nan 8.230 nan 0.000 0.442 570 P HA 0.064 nan 4.420 nan 0.000 0.234 570 P C 0.638 177.956 177.300 0.030 0.000 1.175 570 P CA 0.352 63.476 63.100 0.040 0.000 0.801 570 P CB 1.054 32.787 31.700 0.055 0.000 0.891 571 S N -2.125 113.595 115.700 0.033 0.000 4.084 571 S HA 0.302 4.772 4.470 0.000 0.000 0.204 571 S C -0.567 174.039 174.600 0.011 0.000 1.203 571 S CA -0.507 57.702 58.200 0.016 0.000 1.278 571 S CB -0.753 62.447 63.200 -0.000 0.000 1.884 571 S HN -0.080 nan 8.310 nan 0.000 0.706 572 I N 2.944 123.518 120.570 0.007 0.000 2.764 572 I HA 0.472 4.642 4.170 0.000 0.000 0.294 572 I C -1.181 174.925 176.117 -0.019 0.000 1.045 572 I CA -0.589 60.728 61.300 0.028 0.000 1.340 572 I CB 1.183 39.159 38.000 -0.040 0.000 1.436 572 I HN 0.479 nan 8.210 nan 0.000 0.567 573 L N 6.517 127.705 121.223 -0.059 0.000 2.406 573 L HA 0.516 4.856 4.340 0.000 0.000 0.270 573 L C -1.197 175.559 176.870 -0.190 0.000 0.982 573 L CA -0.131 54.535 54.840 -0.290 0.000 0.843 573 L CB 0.891 42.597 42.059 -0.588 0.000 1.225 573 L HN 0.774 nan 8.230 nan 0.000 0.412 574 T N -0.002 114.495 114.554 -0.096 0.000 3.109 574 T HA 0.382 4.732 4.350 0.000 0.000 0.311 574 T C 0.788 175.497 174.700 0.015 0.000 1.011 574 T CA 0.384 62.465 62.100 -0.031 0.000 1.026 574 T CB 1.448 70.341 68.868 0.042 0.000 1.047 574 T HN 0.632 nan 8.240 nan 0.000 0.448 575 T N 3.742 118.306 114.554 0.017 0.000 11.629 575 T HA -0.369 3.981 4.350 0.000 0.000 0.417 575 T C 2.122 176.912 174.700 0.149 0.000 1.442 575 T CA 3.059 65.216 62.100 0.095 0.000 2.397 575 T CB -1.571 67.333 68.868 0.061 0.000 2.877 575 T HN 1.263 nan 8.240 nan 0.000 0.943 576 G N 0.218 109.083 108.800 0.109 0.000 2.485 576 G HA2 -0.173 3.787 3.960 0.000 0.000 0.221 576 G HA3 -0.173 3.787 3.960 0.000 0.000 0.221 576 G C 0.505 175.497 174.900 0.153 0.000 1.115 576 G CA 0.837 45.999 45.100 0.104 0.000 0.751 576 G HN 0.760 nan 8.290 nan 0.000 0.567 577 Y N 1.832 122.177 120.300 0.075 0.000 2.865 577 Y HA 0.211 4.761 4.550 0.000 0.000 0.338 577 Y C 0.774 176.819 175.900 0.242 0.000 1.269 577 Y CA 0.467 58.632 58.100 0.110 0.000 1.585 577 Y CB 0.356 38.795 38.460 -0.034 0.000 1.224 577 Y HN 0.079 nan 8.280 nan 0.000 0.554 578 S N 5.483 121.056 115.700 -0.211 0.000 2.568 578 S HA 0.871 5.341 4.470 0.000 0.000 0.302 578 S C -0.668 173.800 174.600 -0.219 0.000 1.082 578 S CA 0.104 58.243 58.200 -0.101 0.000 1.009 578 S CB 0.578 63.722 63.200 -0.094 0.000 1.069 578 S HN 1.112 nan 8.310 nan 0.000 0.500 579 C N 0.851 120.138 119.300 -0.022 0.000 3.253 579 C HA 0.684 5.144 4.460 0.000 0.000 0.361 579 C C -1.288 173.736 174.990 0.057 0.000 1.498 579 C CA -0.769 58.263 59.018 0.025 0.000 1.163 579 C CB -0.032 27.809 27.740 0.168 0.000 1.687 579 C HN 0.670 nan 8.230 nan 0.000 0.430 580 V N 2.316 122.290 119.914 0.100 0.000 2.407 580 V HA 0.545 4.665 4.120 0.000 0.000 0.278 580 V C 0.243 176.440 176.094 0.172 0.000 1.037 580 V CA 0.007 62.365 62.300 0.098 0.000 0.900 580 V CB 1.256 33.166 31.823 0.146 0.000 0.983 580 V HN 0.966 nan 8.190 nan 0.000 0.459 581 M N 5.471 125.108 119.600 0.063 0.000 2.336 581 M HA 0.512 4.992 4.480 0.000 0.000 0.342 581 M C -1.074 175.249 176.300 0.038 0.000 1.128 581 M CA -0.198 55.154 55.300 0.086 0.000 1.016 581 M CB 1.061 33.594 32.600 -0.111 0.000 1.665 581 M HN 0.699 nan 8.290 nan 0.000 0.445 582 H N 6.506 125.595 119.070 0.032 0.000 2.673 582 H HA 0.353 4.909 4.556 0.000 0.000 0.293 582 H C 0.403 175.733 175.328 0.003 0.000 1.065 582 H CA -0.438 55.618 56.048 0.013 0.000 1.236 582 H CB 1.249 31.038 29.762 0.045 0.000 1.389 582 H HN 0.790 nan 8.280 nan 0.000 0.481 583 I N 1.721 122.249 120.570 -0.069 0.000 2.385 583 I HA -0.088 4.082 4.170 0.000 0.000 0.244 583 I C 1.466 177.404 176.117 -0.298 0.000 1.089 583 I CA 0.936 62.115 61.300 -0.202 0.000 1.410 583 I CB 0.197 37.908 38.000 -0.482 0.000 1.117 583 I HN 0.669 nan 8.210 nan 0.000 0.429 584 H N -2.869 116.146 119.070 -0.091 0.000 4.625 584 H HA 0.117 4.673 4.556 0.000 0.000 0.386 584 H C 1.112 176.443 175.328 0.005 0.000 1.193 584 H CA -0.021 55.928 56.048 -0.164 0.000 0.476 584 H CB 0.387 29.991 29.762 -0.264 0.000 1.208 584 H HN -0.310 nan 8.280 nan 0.000 0.679 585 T N 0.425 115.224 114.554 0.408 0.000 2.969 585 T HA 0.045 4.395 4.350 0.000 0.000 0.271 585 T C 0.652 175.474 174.700 0.202 0.000 1.127 585 T CA 0.967 63.214 62.100 0.245 0.000 1.102 585 T CB -1.024 67.925 68.868 0.135 0.000 0.855 585 T HN 0.559 nan 8.240 nan 0.000 0.536 586 A N 0.006 122.984 122.820 0.264 0.000 2.306 586 A HA 0.700 5.020 4.320 0.000 0.000 0.330 586 A C -0.824 176.704 177.584 -0.094 0.000 1.146 586 A CA -0.532 51.540 52.037 0.058 0.000 0.827 586 A CB 1.641 20.683 19.000 0.069 0.000 1.178 586 A HN 0.220 nan 8.150 nan 0.000 0.490 587 V N 1.114 120.938 119.914 -0.149 0.000 2.709 587 V HA 0.695 4.815 4.120 0.000 0.000 0.308 587 V C -0.918 175.055 176.094 -0.201 0.000 1.062 587 V CA -0.345 61.781 62.300 -0.289 0.000 0.901 587 V CB 1.966 33.543 31.823 -0.410 0.000 1.003 587 V HN 1.053 nan 8.190 nan 0.000 0.425 588 E N 2.302 122.383 120.200 -0.198 0.000 2.363 588 E HA 0.413 4.763 4.350 0.000 0.000 0.281 588 E C -0.933 175.614 176.600 -0.089 0.000 0.953 588 E CA -0.711 55.620 56.400 -0.116 0.000 0.778 588 E CB 1.888 31.530 29.700 -0.097 0.000 1.220 588 E HN 0.873 nan 8.360 nan 0.000 0.431 589 E N 1.966 122.131 120.200 -0.059 0.000 2.360 589 E HA 0.496 4.846 4.350 0.000 0.000 0.269 589 E C -0.950 175.625 176.600 -0.043 0.000 1.022 589 E CA -0.564 55.811 56.400 -0.041 0.000 0.887 589 E CB 1.391 31.072 29.700 -0.031 0.000 0.990 589 E HN 0.160 nan 8.360 nan 0.000 0.426 590 V N 3.040 122.928 119.914 -0.043 0.000 3.012 590 V HA 0.648 4.768 4.120 0.000 0.000 0.307 590 V C -1.314 174.742 176.094 -0.063 0.000 1.166 590 V CA 0.088 62.343 62.300 -0.076 0.000 0.974 590 V CB 2.429 34.175 31.823 -0.129 0.000 1.040 590 V HN 1.016 nan 8.190 nan 0.000 0.428 591 S N 4.523 120.167 115.700 -0.093 0.000 2.569 591 S HA 0.740 5.210 4.470 0.000 0.000 0.280 591 S C -1.022 173.530 174.600 -0.079 0.000 1.111 591 S CA -0.621 57.582 58.200 0.005 0.000 0.887 591 S CB 1.630 64.849 63.200 0.032 0.000 1.095 591 S HN 0.463 nan 8.310 nan 0.000 0.476 592 F N 1.559 121.520 119.950 0.019 0.000 2.438 592 F HA 0.569 5.096 4.527 0.000 0.000 0.356 592 F C 1.463 177.244 175.800 -0.031 0.000 1.099 592 F CA -0.107 57.883 58.000 -0.017 0.000 1.185 592 F CB 1.128 40.147 39.000 0.031 0.000 1.115 592 F HN 0.942 nan 8.300 nan 0.000 0.526 593 A N 4.302 127.155 122.820 0.056 0.000 1.844 593 A HA 0.168 4.488 4.320 0.000 0.000 0.212 593 A C 0.337 177.955 177.584 0.057 0.000 1.221 593 A CA 0.802 52.857 52.037 0.030 0.000 0.607 593 A CB 0.029 19.010 19.000 -0.032 0.000 0.878 593 A HN 0.702 nan 8.150 nan 0.000 0.451 594 K N -1.194 119.235 120.400 0.049 0.000 2.477 594 K HA 0.638 4.958 4.320 0.000 0.000 0.255 594 K C -2.010 174.617 176.600 0.045 0.000 0.952 594 K CA -0.725 55.581 56.287 0.032 0.000 0.826 594 K CB 1.883 34.377 32.500 -0.009 0.000 1.331 594 K HN 0.080 nan 8.250 nan 0.000 0.437 595 L N 2.797 124.025 121.223 0.008 0.000 2.265 595 L HA 0.309 4.649 4.340 0.000 0.000 0.289 595 L C 0.727 177.542 176.870 -0.090 0.000 1.033 595 L CA 0.047 54.877 54.840 -0.017 0.000 0.814 595 L CB 0.821 42.853 42.059 -0.046 0.000 1.203 595 L HN 0.613 nan 8.230 nan 0.000 0.423 596 L N 2.151 123.297 121.223 -0.128 0.000 2.253 596 L HA 0.197 4.537 4.340 0.000 0.000 0.205 596 L C 0.053 176.502 176.870 -0.701 0.000 1.078 596 L CA 0.411 55.031 54.840 -0.367 0.000 0.805 596 L CB -0.037 41.843 42.059 -0.298 0.000 0.963 596 L HN 0.657 nan 8.230 nan 0.000 0.459 597 H N -2.288 116.773 119.070 -0.014 0.000 2.990 597 H HA 0.442 4.998 4.556 0.000 0.000 0.336 597 H C -0.989 174.314 175.328 -0.042 0.000 1.306 597 H CA -0.836 55.197 56.048 -0.026 0.000 1.118 597 H CB 1.900 31.651 29.762 -0.018 0.000 1.856 597 H HN -0.225 nan 8.280 nan 0.000 0.538 598 K N 0.703 121.156 120.400 0.089 0.000 2.258 598 K HA 0.708 5.029 4.320 0.000 0.000 0.236 598 K C -1.571 175.040 176.600 0.018 0.000 1.008 598 K CA -0.710 55.582 56.287 0.009 0.000 0.869 598 K CB 1.120 33.592 32.500 -0.047 0.000 1.171 598 K HN 0.405 nan 8.250 nan 0.000 0.447 599 L N 1.651 122.866 121.223 -0.014 0.000 2.410 599 L HA 0.335 4.675 4.340 0.000 0.000 0.270 599 L C -0.268 176.584 176.870 -0.031 0.000 0.983 599 L CA -0.697 54.130 54.840 -0.022 0.000 0.822 599 L CB 1.843 43.887 42.059 -0.025 0.000 1.285 599 L HN 0.689 nan 8.230 nan 0.000 0.409 600 D N 0.808 121.190 120.400 -0.030 0.000 2.261 600 D HA 0.211 4.851 4.640 0.000 0.000 0.289 600 D C 1.090 177.373 176.300 -0.028 0.000 1.162 600 D CA 0.038 54.021 54.000 -0.029 0.000 1.089 600 D CB 0.553 41.337 40.800 -0.026 0.000 1.162 600 D HN 0.377 nan 8.370 nan 0.000 0.521 601 K N -0.517 119.868 120.400 -0.024 0.000 1.991 601 K HA -0.026 4.294 4.320 0.000 0.000 0.208 601 K C 1.226 177.813 176.600 -0.022 0.000 1.038 601 K CA 0.906 57.179 56.287 -0.022 0.000 0.943 601 K CB -0.529 31.960 32.500 -0.018 0.000 0.736 601 K HN 0.186 nan 8.250 nan 0.000 0.440 602 T N 2.065 116.606 114.554 -0.021 0.000 4.354 602 T HA -0.011 4.339 4.350 0.000 0.000 0.234 602 T C -0.585 174.099 174.700 -0.025 0.000 0.798 602 T CA -0.212 61.876 62.100 -0.020 0.000 0.885 602 T CB -1.397 67.461 68.868 -0.018 0.000 1.350 602 T HN 0.202 nan 8.240 nan 0.000 0.755 603 N N 2.643 121.326 118.700 -0.028 0.000 2.777 603 N HA -0.165 4.575 4.740 0.000 0.000 0.290 603 N C -0.196 175.289 175.510 -0.042 0.000 1.040 603 N CA 0.851 53.880 53.050 -0.034 0.000 0.819 603 N CB -0.583 37.884 38.487 -0.033 0.000 0.952 603 N HN 0.680 nan 8.380 nan 0.000 0.584 604 R N 0.616 121.091 120.500 -0.043 0.000 2.536 604 R HA 0.295 4.635 4.340 0.000 0.000 0.279 604 R C 0.668 176.925 176.300 -0.071 0.000 1.001 604 R CA -0.681 55.388 56.100 -0.052 0.000 1.027 604 R CB 1.088 31.365 30.300 -0.038 0.000 1.096 604 R HN 0.050 nan 8.270 nan 0.000 0.502 605 K N 1.336 121.669 120.400 -0.112 0.000 2.222 605 K HA 0.048 4.368 4.320 0.000 0.000 0.243 605 K C -0.464 176.083 176.600 -0.089 0.000 1.160 605 K CA -0.078 56.086 56.287 -0.206 0.000 1.090 605 K CB 0.210 32.466 32.500 -0.406 0.000 1.694 605 K HN 0.575 nan 8.250 nan 0.000 0.361 606 S N 2.921 118.622 115.700 0.002 0.000 2.946 606 S HA -0.102 4.368 4.470 0.000 0.000 0.349 606 S C 0.079 174.762 174.600 0.138 0.000 1.189 606 S CA -0.193 58.034 58.200 0.045 0.000 1.285 606 S CB -0.017 63.196 63.200 0.022 0.000 1.010 606 S HN 0.470 nan 8.310 nan 0.000 0.538 607 K N 3.782 124.254 120.400 0.120 0.000 2.292 607 K HA 0.213 4.533 4.320 0.000 0.000 0.290 607 K C -0.151 176.485 176.600 0.060 0.000 1.083 607 K CA -0.198 56.176 56.287 0.145 0.000 0.918 607 K CB -0.005 32.564 32.500 0.114 0.000 1.089 607 K HN 0.762 nan 8.250 nan 0.000 0.473 608 K N 4.540 124.961 120.400 0.036 0.000 2.839 608 K HA 0.081 4.401 4.320 0.000 0.000 0.182 608 K C -2.755 173.832 176.600 -0.022 0.000 1.579 608 K CA -0.564 55.726 56.287 0.004 0.000 0.669 608 K CB 0.484 32.986 32.500 0.005 0.000 1.276 608 K HN 0.563 nan 8.250 nan 0.000 0.410 609 P HA 0.394 nan 4.420 nan 0.000 0.282 609 P C -2.717 174.537 177.300 -0.076 0.000 1.259 609 P CA -1.402 61.646 63.100 -0.088 0.000 0.826 609 P CB 0.142 31.745 31.700 -0.162 0.000 1.064 610 P HA -0.001 nan 4.420 nan 0.000 0.266 610 P C 0.904 178.152 177.300 -0.087 0.000 1.180 610 P CA 0.196 63.219 63.100 -0.128 0.000 0.765 610 P CB 0.258 31.860 31.700 -0.164 0.000 0.806 611 M N 2.185 121.746 119.600 -0.066 0.000 2.466 611 M HA 0.169 4.649 4.480 0.000 0.000 0.265 611 M C 0.207 176.599 176.300 0.153 0.000 1.122 611 M CA 1.257 56.599 55.300 0.069 0.000 1.157 611 M CB -0.266 32.440 32.600 0.178 0.000 1.352 611 M HN 0.416 nan 8.290 nan 0.000 0.464 612 F N -1.800 118.111 119.950 -0.065 0.000 2.693 612 F HA 0.735 5.262 4.527 0.000 0.000 0.309 612 F C -1.336 174.401 175.800 -0.105 0.000 1.129 612 F CA -1.489 56.457 58.000 -0.091 0.000 0.948 612 F CB 0.502 39.457 39.000 -0.074 0.000 1.315 612 F HN -0.140 nan 8.300 nan 0.000 0.447 613 A N 0.843 123.577 122.820 -0.143 0.000 2.346 613 A HA 0.913 5.233 4.320 0.000 0.000 0.313 613 A C -0.817 176.731 177.584 -0.060 0.000 1.140 613 A CA -0.463 51.427 52.037 -0.245 0.000 0.826 613 A CB 1.707 20.564 19.000 -0.239 0.000 1.332 613 A HN 1.184 nan 8.150 nan 0.000 0.457 614 T N -0.554 113.946 114.554 -0.090 0.000 2.821 614 T HA 0.418 4.768 4.350 0.000 0.000 0.306 614 T C -0.707 173.968 174.700 -0.041 0.000 1.313 614 T CA -0.662 61.436 62.100 -0.003 0.000 1.012 614 T CB 1.056 69.974 68.868 0.083 0.000 1.298 614 T HN 0.914 nan 8.240 nan 0.000 0.502 615 K N 1.081 121.468 120.400 -0.021 0.000 2.586 615 K HA 0.198 4.518 4.320 0.000 0.000 0.280 615 K C 1.039 177.623 176.600 -0.028 0.000 0.972 615 K CA 1.561 57.834 56.287 -0.024 0.000 1.040 615 K CB -0.555 31.940 32.500 -0.009 0.000 0.870 615 K HN 1.151 nan 8.250 nan 0.000 0.497 616 G N 3.640 112.422 108.800 -0.030 0.000 2.305 616 G HA2 -0.286 3.674 3.960 0.000 0.000 0.287 616 G HA3 -0.286 3.674 3.960 0.000 0.000 0.287 616 G C -0.265 174.613 174.900 -0.038 0.000 1.036 616 G CA 0.696 45.779 45.100 -0.029 0.000 0.887 616 G HN 0.623 nan 8.290 nan 0.000 0.505 617 M N -0.512 119.058 119.600 -0.050 0.000 2.204 617 M HA 0.543 5.023 4.480 0.000 0.000 0.293 617 M C -0.011 176.254 176.300 -0.059 0.000 0.994 617 M CA -0.887 54.375 55.300 -0.062 0.000 0.925 617 M CB 1.061 33.608 32.600 -0.088 0.000 1.577 617 M HN 0.063 nan 8.290 nan 0.000 0.439 618 K N 3.658 124.028 120.400 -0.050 0.000 2.258 618 K HA 0.584 4.904 4.320 0.000 0.000 0.264 618 K C -0.652 175.927 176.600 -0.036 0.000 1.007 618 K CA -0.031 56.232 56.287 -0.039 0.000 0.941 618 K CB 0.990 33.468 32.500 -0.037 0.000 0.966 618 K HN 0.635 nan 8.250 nan 0.000 0.480 619 I N 2.400 122.963 120.570 -0.011 0.000 2.763 619 I HA 0.270 4.440 4.170 0.000 0.000 0.292 619 I C -2.051 174.098 176.117 0.053 0.000 1.610 619 I CA -0.623 60.681 61.300 0.006 0.000 1.002 619 I CB 1.581 39.563 38.000 -0.031 0.000 1.416 619 I HN 0.750 nan 8.210 nan 0.000 0.479 620 I N 6.994 127.613 120.570 0.083 0.000 2.410 620 I HA 0.823 4.993 4.170 0.000 0.000 0.286 620 I C -0.799 175.380 176.117 0.104 0.000 1.009 620 I CA -0.060 61.308 61.300 0.112 0.000 1.111 620 I CB 1.313 39.394 38.000 0.136 0.000 1.262 620 I HN 0.749 nan 8.210 nan 0.000 0.443 621 A N 6.117 129.000 122.820 0.105 0.000 2.475 621 A HA 0.654 4.974 4.320 0.000 0.000 0.281 621 A C -1.239 176.340 177.584 -0.008 0.000 1.263 621 A CA -0.690 51.399 52.037 0.085 0.000 0.776 621 A CB 1.614 20.758 19.000 0.239 0.000 1.347 621 A HN 0.765 nan 8.150 nan 0.000 0.443 622 E N 0.342 120.511 120.200 -0.053 0.000 2.176 622 E HA 0.534 4.884 4.350 0.000 0.000 0.267 622 E C -1.858 174.549 176.600 -0.321 0.000 0.893 622 E CA -0.531 55.762 56.400 -0.179 0.000 0.761 622 E CB 0.966 30.605 29.700 -0.102 0.000 1.133 622 E HN 0.381 nan 8.360 nan 0.000 0.409 623 L N 3.456 124.285 121.223 -0.655 0.000 2.334 623 L HA 0.449 4.789 4.340 0.000 0.000 0.276 623 L C -0.242 176.294 176.870 -0.557 0.000 1.014 623 L CA -0.464 53.910 54.840 -0.778 0.000 0.815 623 L CB 1.667 42.972 42.059 -1.258 0.000 1.268 623 L HN 0.615 nan 8.230 nan 0.000 0.428 624 E N 0.417 120.434 120.200 -0.305 0.000 2.256 624 E HA 0.684 5.034 4.350 0.000 0.000 0.267 624 E C -0.923 175.630 176.600 -0.077 0.000 0.892 624 E CA -0.682 55.636 56.400 -0.136 0.000 0.775 624 E CB 2.326 31.978 29.700 -0.080 0.000 1.207 624 E HN 0.637 nan 8.360 nan 0.000 0.420 625 T N -0.789 113.760 114.554 -0.009 0.000 2.887 625 T HA 0.175 4.525 4.350 0.000 0.000 0.288 625 T C 0.804 175.506 174.700 0.002 0.000 1.021 625 T CA -0.881 61.219 62.100 0.001 0.000 1.000 625 T CB 1.811 70.698 68.868 0.031 0.000 1.034 625 T HN 0.192 nan 8.240 nan 0.000 0.467 626 Q N 1.235 121.033 119.800 -0.004 0.000 2.181 626 Q HA 0.016 4.356 4.340 0.000 0.000 0.205 626 Q C 1.153 177.159 176.000 0.010 0.000 0.980 626 Q CA 1.672 57.476 55.803 0.001 0.000 0.862 626 Q CB -0.380 28.357 28.738 -0.003 0.000 0.905 626 Q HN 0.995 nan 8.270 nan 0.000 0.429 627 T N -2.847 111.717 114.554 0.017 0.000 2.883 627 T HA 0.541 4.891 4.350 0.000 0.000 0.296 627 T C -2.911 171.807 174.700 0.030 0.000 1.117 627 T CA -2.304 59.812 62.100 0.027 0.000 1.006 627 T CB 2.246 71.140 68.868 0.044 0.000 1.191 627 T HN -0.267 nan 8.240 nan 0.000 0.508 628 P HA 0.356 nan 4.420 nan 0.000 0.267 628 P C -0.787 176.531 177.300 0.030 0.000 1.205 628 P CA -0.411 62.701 63.100 0.021 0.000 0.765 628 P CB 0.664 32.364 31.700 0.001 0.000 0.828 629 V N 4.678 124.599 119.914 0.010 0.000 2.638 629 V HA 0.377 4.497 4.120 0.000 0.000 0.306 629 V C -0.675 175.412 176.094 -0.012 0.000 1.052 629 V CA -0.808 61.496 62.300 0.008 0.000 0.885 629 V CB 1.272 33.064 31.823 -0.051 0.000 0.999 629 V HN 0.564 nan 8.190 nan 0.000 0.424 630 C N 8.448 127.785 119.300 0.062 0.000 2.653 630 C HA 0.646 5.106 4.460 0.000 0.000 0.421 630 C C 0.461 175.498 174.990 0.080 0.000 1.334 630 C CA -0.116 58.954 59.018 0.088 0.000 1.885 630 C CB -1.186 26.637 27.740 0.137 0.000 2.645 630 C HN 1.094 nan 8.230 nan 0.000 0.601 631 M N 1.109 120.739 119.600 0.050 0.000 2.949 631 M HA 0.722 5.202 4.480 0.000 0.000 0.270 631 M C -1.782 174.569 176.300 0.085 0.000 1.221 631 M CA -0.497 54.813 55.300 0.017 0.000 0.818 631 M CB 1.972 34.454 32.600 -0.196 0.000 1.635 631 M HN 0.382 nan 8.290 nan 0.000 0.492 632 E N 0.749 121.009 120.200 0.100 0.000 2.408 632 E HA 0.496 4.846 4.350 0.000 0.000 0.275 632 E C -1.496 175.177 176.600 0.121 0.000 0.935 632 E CA -0.785 55.710 56.400 0.158 0.000 0.775 632 E CB 2.601 32.484 29.700 0.305 0.000 1.277 632 E HN 0.677 nan 8.360 nan 0.000 0.455 633 R N 0.957 121.511 120.500 0.090 0.000 2.570 633 R HA 0.035 4.375 4.340 0.000 0.000 0.277 633 R C 1.154 177.537 176.300 0.138 0.000 1.039 633 R CA -0.011 56.152 56.100 0.104 0.000 1.065 633 R CB 0.180 30.510 30.300 0.051 0.000 0.964 633 R HN 0.493 nan 8.270 nan 0.000 0.428 634 F N 2.652 122.626 119.950 0.040 0.000 2.192 634 F HA -0.228 4.299 4.527 0.000 0.000 0.301 634 F C 1.986 177.793 175.800 0.012 0.000 1.079 634 F CA 1.783 59.803 58.000 0.034 0.000 1.303 634 F CB 0.025 39.031 39.000 0.011 0.000 1.024 634 F HN 0.635 nan 8.300 nan 0.000 0.494 635 E N -0.446 119.772 120.200 0.031 0.000 2.338 635 E HA -0.179 4.171 4.350 0.000 0.000 0.197 635 E C 1.245 177.731 176.600 -0.190 0.000 1.007 635 E CA 1.281 57.638 56.400 -0.071 0.000 0.849 635 E CB -0.033 29.677 29.700 0.017 0.000 0.774 635 E HN 0.528 nan 8.360 nan 0.000 0.506 636 D N -1.206 119.067 120.400 -0.213 0.000 2.566 636 D HA -0.003 4.637 4.640 0.000 0.000 0.253 636 D C -0.238 175.666 176.300 -0.660 0.000 0.992 636 D CA 0.701 54.458 54.000 -0.405 0.000 0.940 636 D CB 0.389 41.000 40.800 -0.316 0.000 1.095 636 D HN 0.115 nan 8.370 nan 0.000 0.480 637 Y N 1.231 121.483 120.300 -0.080 0.000 2.373 637 Y HA 0.223 4.773 4.550 0.000 0.000 0.327 637 Y C 1.146 176.979 175.900 -0.112 0.000 1.036 637 Y CA -0.523 57.537 58.100 -0.067 0.000 1.265 637 Y CB 1.516 39.985 38.460 0.014 0.000 1.108 637 Y HN -0.258 nan 8.280 nan 0.000 0.471 638 Q N 1.137 120.840 119.800 -0.163 0.000 2.077 638 Q HA -0.280 4.060 4.340 0.000 0.000 0.206 638 Q C 1.474 177.564 176.000 0.149 0.000 0.989 638 Q CA 2.230 57.823 55.803 -0.349 0.000 0.853 638 Q CB -0.158 28.291 28.738 -0.482 0.000 0.907 638 Q HN 0.854 nan 8.270 nan 0.000 0.418 639 Y N 0.419 120.771 120.300 0.087 0.000 2.207 639 Y HA -0.211 4.339 4.550 0.000 0.000 0.287 639 Y C 1.846 177.856 175.900 0.184 0.000 1.156 639 Y CA 1.293 59.472 58.100 0.131 0.000 1.182 639 Y CB 0.112 38.620 38.460 0.081 0.000 0.979 639 Y HN 0.105 nan 8.280 nan 0.000 0.521 640 M N -1.184 118.515 119.600 0.165 0.000 2.506 640 M HA 0.105 4.585 4.480 0.000 0.000 0.260 640 M C 2.145 178.517 176.300 0.120 0.000 1.104 640 M CA 1.081 56.468 55.300 0.145 0.000 1.112 640 M CB -1.199 31.516 32.600 0.191 0.000 1.401 640 M HN 0.403 nan 8.290 nan 0.000 0.473 641 G N 0.388 109.302 108.800 0.189 0.000 2.595 641 G HA2 0.020 3.980 3.960 0.000 0.000 0.213 641 G HA3 0.020 3.980 3.960 0.000 0.000 0.213 641 G C 0.795 175.842 174.900 0.246 0.000 1.141 641 G CA -0.257 45.008 45.100 0.276 0.000 0.806 641 G HN 0.309 nan 8.290 nan 0.000 0.530 642 R N -0.211 120.410 120.500 0.202 0.000 2.582 642 R HA 0.532 4.872 4.340 0.000 0.000 0.271 642 R C -0.668 175.632 176.300 -0.001 0.000 1.078 642 R CA -0.153 55.936 56.100 -0.019 0.000 1.127 642 R CB 0.509 30.826 30.300 0.030 0.000 1.038 642 R HN 0.343 nan 8.270 nan 0.000 0.500 643 F N -2.616 117.315 119.950 -0.032 0.000 2.713 643 F HA 0.580 5.107 4.527 0.000 0.000 0.311 643 F C -0.986 174.819 175.800 0.009 0.000 1.141 643 F CA -1.218 56.766 58.000 -0.027 0.000 0.939 643 F CB 1.385 40.363 39.000 -0.036 0.000 1.325 643 F HN 0.486 nan 8.300 nan 0.000 0.453 644 T N 0.708 115.464 114.554 0.337 0.000 2.876 644 T HA 0.744 5.094 4.350 0.000 0.000 0.289 644 T C -1.493 173.402 174.700 0.326 0.000 1.014 644 T CA -0.693 61.546 62.100 0.231 0.000 0.986 644 T CB 1.592 70.494 68.868 0.057 0.000 1.021 644 T HN 0.718 nan 8.240 nan 0.000 0.458 645 L N 2.384 123.785 121.223 0.297 0.000 2.357 645 L HA 0.678 5.018 4.340 0.000 0.000 0.273 645 L C 0.492 177.484 176.870 0.203 0.000 1.080 645 L CA -0.300 54.709 54.840 0.283 0.000 0.803 645 L CB 1.289 43.545 42.059 0.329 0.000 1.174 645 L HN 0.809 nan 8.230 nan 0.000 0.443 646 R N 1.440 122.070 120.500 0.216 0.000 2.518 646 R HA 0.194 4.534 4.340 0.000 0.000 0.296 646 R C -0.903 175.498 176.300 0.168 0.000 1.080 646 R CA -0.505 55.691 56.100 0.160 0.000 0.922 646 R CB 0.926 31.297 30.300 0.120 0.000 1.184 646 R HN 0.514 nan 8.270 nan 0.000 0.445 647 D N 3.430 123.929 120.400 0.165 0.000 2.982 647 D HA -0.015 4.625 4.640 0.000 0.000 0.238 647 D C 0.380 176.730 176.300 0.084 0.000 1.168 647 D CA 0.314 54.388 54.000 0.123 0.000 0.947 647 D CB 0.451 41.345 40.800 0.158 0.000 1.147 647 D HN 0.571 nan 8.370 nan 0.000 0.450 648 Q N -0.384 119.470 119.800 0.089 0.000 2.600 648 Q HA -0.208 4.132 4.340 0.000 0.000 0.197 648 Q C 1.513 177.545 176.000 0.054 0.000 0.858 648 Q CA 0.601 56.451 55.803 0.078 0.000 1.095 648 Q CB -0.403 28.395 28.738 0.100 0.000 1.081 648 Q HN 0.420 nan 8.270 nan 0.000 0.648 649 G N 0.225 109.055 108.800 0.050 0.000 2.402 649 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 649 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 649 G C 0.763 175.685 174.900 0.036 0.000 1.162 649 G CA 1.253 46.376 45.100 0.039 0.000 0.777 649 G HN 0.451 nan 8.290 nan 0.000 0.539 650 T N -2.872 111.708 114.554 0.045 0.000 2.711 650 T HA 0.430 4.780 4.350 0.000 0.000 0.302 650 T C -1.114 173.609 174.700 0.039 0.000 1.373 650 T CA -0.323 61.797 62.100 0.034 0.000 1.000 650 T CB 1.183 70.070 68.868 0.032 0.000 1.483 650 T HN -0.108 nan 8.240 nan 0.000 0.499 651 T N 2.142 116.709 114.554 0.022 0.000 2.779 651 T HA 0.393 4.743 4.350 0.000 0.000 0.296 651 T C 1.561 176.290 174.700 0.048 0.000 0.938 651 T CA 0.241 62.356 62.100 0.024 0.000 1.119 651 T CB 0.666 69.534 68.868 0.000 0.000 0.891 651 T HN 0.877 nan 8.240 nan 0.000 0.526 652 V N 1.306 121.270 119.914 0.082 0.000 3.212 652 V HA 0.761 4.881 4.120 0.000 0.000 0.244 652 V C 0.570 176.702 176.094 0.063 0.000 1.151 652 V CA 0.430 62.778 62.300 0.080 0.000 1.119 652 V CB -0.354 31.544 31.823 0.126 0.000 0.838 652 V HN 0.866 nan 8.190 nan 0.000 0.470 653 A N 0.280 123.158 122.820 0.097 0.000 2.594 653 A HA 0.824 5.144 4.320 0.000 0.000 0.295 653 A C -0.749 176.884 177.584 0.083 0.000 1.071 653 A CA 0.088 52.178 52.037 0.089 0.000 0.685 653 A CB 1.912 20.999 19.000 0.146 0.000 1.285 653 A HN 1.406 nan 8.150 nan 0.000 0.405 654 V N -1.085 118.831 119.914 0.003 0.000 3.234 654 V HA 1.078 5.198 4.120 0.000 0.000 0.317 654 V C 0.211 176.162 176.094 -0.240 0.000 1.147 654 V CA -0.129 62.111 62.300 -0.100 0.000 1.037 654 V CB 1.425 33.171 31.823 -0.128 0.000 1.148 654 V HN 2.554 nan 8.190 nan 0.000 0.455 655 G N 0.696 109.141 108.800 -0.591 0.000 2.361 655 G HA2 0.449 4.409 3.960 0.000 0.000 0.299 655 G HA3 0.449 4.409 3.960 0.000 0.000 0.299 655 G C -1.641 172.587 174.900 -1.120 0.000 1.544 655 G CA -0.668 43.996 45.100 -0.725 0.000 0.860 655 G HN 1.128 nan 8.290 nan 0.000 0.610 656 K N -0.021 120.010 120.400 -0.615 0.000 2.259 656 K HA 0.744 5.064 4.320 0.000 0.000 0.252 656 K C -0.142 176.466 176.600 0.014 0.000 0.936 656 K CA -0.960 55.091 56.287 -0.394 0.000 0.810 656 K CB 2.878 34.989 32.500 -0.649 0.000 1.143 656 K HN 1.100 nan 8.250 nan 0.000 0.427 657 V N 2.239 122.295 119.914 0.236 0.000 2.521 657 V HA 0.027 4.147 4.120 0.000 0.000 0.286 657 V C 0.492 176.720 176.094 0.225 0.000 1.034 657 V CA 0.004 62.502 62.300 0.330 0.000 1.045 657 V CB 1.090 33.052 31.823 0.231 0.000 0.974 657 V HN 0.769 nan 8.190 nan 0.000 0.480 658 V N 5.378 125.416 119.914 0.205 0.000 3.379 658 V HA 0.455 4.575 4.120 0.000 0.000 0.249 658 V C 0.821 176.983 176.094 0.114 0.000 1.184 658 V CA 1.058 63.442 62.300 0.141 0.000 1.106 658 V CB -0.157 31.732 31.823 0.109 0.000 0.826 658 V HN 0.977 nan 8.190 nan 0.000 0.465 659 K N 0.784 121.265 120.400 0.134 0.000 2.535 659 K HA 0.428 4.748 4.320 0.000 0.000 0.251 659 K C -1.361 175.312 176.600 0.121 0.000 0.942 659 K CA -0.735 55.608 56.287 0.095 0.000 0.798 659 K CB 1.820 34.364 32.500 0.073 0.000 1.267 659 K HN 0.090 nan 8.250 nan 0.000 0.434 660 I N 5.280 125.886 120.570 0.059 0.000 2.428 660 I HA 0.191 4.361 4.170 0.000 0.000 0.289 660 I C 0.077 176.229 176.117 0.059 0.000 1.019 660 I CA -0.524 60.815 61.300 0.065 0.000 1.351 660 I CB 1.018 39.001 38.000 -0.030 0.000 1.412 660 I HN 0.549 nan 8.210 nan 0.000 0.513 661 L N 6.914 128.190 121.223 0.088 0.000 2.353 661 L HA 0.220 4.560 4.340 0.000 0.000 0.269 661 L C 0.129 177.031 176.870 0.053 0.000 1.085 661 L CA -0.637 54.239 54.840 0.060 0.000 0.938 661 L CB -0.294 41.797 42.059 0.053 0.000 1.312 661 L HN 0.739 nan 8.230 nan 0.000 0.429 662 D N 0.000 120.427 120.400 0.045 0.000 6.856 662 D HA 0.000 4.640 4.640 0.000 0.000 0.175 662 D CA 0.000 54.030 54.000 0.050 0.000 0.868 662 D CB 0.000 40.824 40.800 0.040 0.000 0.688 662 D HN 0.000 nan 8.370 nan 0.000 0.683