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 2ff7_1_A DATA FIRST_RESID 465 DATA SEQUENCE HHDITFRNIR FRYKPDSPVI LDNINLSIKQ GEVIGIVGRS GSGKSTLTKL DATA SEQUENCE IQRFYIPENG QVLIDGHDLA LADPNWLRRQ VGVVLQDNVL LNRSIIDNIS DATA SEQUENCE LANPGMSVEK VIYAAKLAGA HDFISELREG YNTIVGEQGA GLSGGQRQRI DATA SEQUENCE AIARALVNNP KILIFDEATS ALDYESEHVI MRNMHKICKG RTVIIIAHRL DATA SEQUENCE STVKNADRII VMEKGKIVEQ GKHKELLSEP ESLYSYLYQL QSD 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 465 H HA 0.000 nan 4.556 nan 0.000 0.296 465 H C 0.000 175.243 175.328 -0.141 0.000 0.993 465 H CA 0.000 55.945 56.048 -0.172 0.000 1.023 465 H CB 0.000 29.725 29.762 -0.061 0.000 1.292 466 H N 4.212 122.958 119.070 -0.540 0.000 2.604 466 H HA 0.078 4.634 4.556 -0.000 0.000 0.306 466 H C 0.243 175.290 175.328 -0.469 0.000 1.075 466 H CA -0.587 55.248 56.048 -0.356 0.000 1.357 466 H CB 1.316 30.958 29.762 -0.199 0.000 1.426 466 H HN 0.527 nan 8.280 nan 0.000 0.470 467 D N 2.564 122.960 120.400 -0.007 0.000 2.249 467 D HA 0.061 4.701 4.640 -0.000 0.000 0.205 467 D C 0.056 176.414 176.300 0.096 0.000 0.962 467 D CA 1.088 55.146 54.000 0.098 0.000 0.860 467 D CB 0.574 41.466 40.800 0.153 0.000 0.955 467 D HN 0.436 nan 8.370 nan 0.000 0.505 468 I N -0.252 120.367 120.570 0.082 0.000 2.534 468 I HA 0.217 4.387 4.170 -0.000 0.000 0.288 468 I C -0.784 175.392 176.117 0.099 0.000 1.077 468 I CA -0.342 61.023 61.300 0.110 0.000 1.051 468 I CB 2.677 40.758 38.000 0.136 0.000 1.234 468 I HN -0.406 nan 8.210 nan 0.000 0.425 469 T N 5.487 120.114 114.554 0.121 0.000 2.879 469 T HA 0.560 4.910 4.350 -0.000 0.000 0.290 469 T C -0.940 173.875 174.700 0.192 0.000 0.993 469 T CA -0.415 61.748 62.100 0.105 0.000 0.975 469 T CB 0.945 69.829 68.868 0.026 0.000 0.981 469 T HN 0.069 nan 8.240 nan 0.000 0.439 470 F N 2.655 122.574 119.950 -0.051 0.000 2.458 470 F HA 0.564 5.091 4.527 -0.000 0.000 0.336 470 F C 0.861 176.642 175.800 -0.032 0.000 1.114 470 F CA -1.077 56.903 58.000 -0.034 0.000 0.987 470 F CB 1.422 40.402 39.000 -0.033 0.000 1.130 470 F HN 0.180 nan 8.300 nan 0.000 0.458 471 R N 2.488 123.050 120.500 0.103 0.000 2.388 471 R HA 0.282 4.622 4.340 -0.000 0.000 0.314 471 R C -0.458 175.878 176.300 0.060 0.000 0.959 471 R CA -0.793 55.346 56.100 0.065 0.000 0.851 471 R CB 1.046 31.362 30.300 0.027 0.000 1.168 471 R HN 0.802 nan 8.270 nan 0.000 0.472 472 N N 1.151 119.893 118.700 0.070 0.000 2.735 472 N HA -0.189 4.551 4.740 -0.000 0.000 0.248 472 N C -0.353 175.200 175.510 0.071 0.000 1.083 472 N CA 0.354 53.439 53.050 0.059 0.000 0.703 472 N CB -0.624 37.885 38.487 0.036 0.000 1.005 472 N HN 0.502 nan 8.380 nan 0.000 0.550 473 I N 0.936 121.574 120.570 0.115 0.000 2.533 473 I HA 0.072 4.242 4.170 -0.000 0.000 0.284 473 I C 0.986 177.179 176.117 0.127 0.000 1.109 473 I CA 0.562 61.937 61.300 0.125 0.000 1.412 473 I CB 0.647 38.783 38.000 0.227 0.000 1.396 473 I HN 0.232 nan 8.210 nan 0.000 0.543 474 R N 6.608 127.176 120.500 0.113 0.000 2.599 474 R HA 0.539 4.879 4.340 -0.000 0.000 0.295 474 R C -1.874 174.528 176.300 0.171 0.000 0.963 474 R CA -0.544 55.623 56.100 0.112 0.000 0.883 474 R CB 1.781 32.117 30.300 0.060 0.000 1.171 474 R HN 0.423 nan 8.270 nan 0.000 0.450 475 F N 4.516 124.446 119.950 -0.033 0.000 2.588 475 F HA 0.462 4.989 4.527 -0.000 0.000 0.314 475 F C -1.400 174.326 175.800 -0.123 0.000 1.134 475 F CA -0.673 57.272 58.000 -0.092 0.000 0.961 475 F CB 1.305 40.227 39.000 -0.130 0.000 1.239 475 F HN 0.586 nan 8.300 nan 0.000 0.448 476 R N 4.047 123.862 120.500 -1.142 0.000 2.795 476 R HA 0.414 4.754 4.340 -0.000 0.000 0.275 476 R C -0.956 174.513 176.300 -1.385 0.000 0.981 476 R CA -0.657 54.882 56.100 -0.935 0.000 0.917 476 R CB 1.211 31.277 30.300 -0.389 0.000 1.202 476 R HN 0.734 nan 8.270 nan 0.000 0.469 477 Y N 0.698 120.549 120.300 -0.749 0.000 2.395 477 Y HA 0.177 4.727 4.550 -0.000 0.000 0.293 477 Y C 0.371 176.137 175.900 -0.223 0.000 1.123 477 Y CA 1.065 58.873 58.100 -0.486 0.000 1.227 477 Y CB 0.502 38.817 38.460 -0.241 0.000 1.012 477 Y HN 0.321 nan 8.280 nan 0.000 0.552 478 K N -1.620 118.751 120.400 -0.049 0.000 2.508 478 K HA 0.225 4.545 4.320 -0.000 0.000 0.260 478 K C -2.207 174.365 176.600 -0.046 0.000 0.949 478 K CA -1.974 54.310 56.287 -0.006 0.000 0.834 478 K CB 2.109 34.629 32.500 0.034 0.000 1.365 478 K HN -0.400 nan 8.250 nan 0.000 0.437 479 P HA -0.261 nan 4.420 nan 0.000 0.217 479 P C 0.520 177.803 177.300 -0.029 0.000 1.162 479 P CA 1.684 64.770 63.100 -0.024 0.000 0.901 479 P CB 0.227 31.925 31.700 -0.003 0.000 0.793 480 D N -1.525 118.864 120.400 -0.019 0.000 2.277 480 D HA -0.014 4.625 4.640 -0.000 0.000 0.208 480 D C 0.513 176.798 176.300 -0.025 0.000 0.962 480 D CA 0.268 54.258 54.000 -0.017 0.000 0.865 480 D CB -0.124 40.672 40.800 -0.008 0.000 0.939 480 D HN -0.009 nan 8.370 nan 0.000 0.510 481 S N 0.729 116.409 115.700 -0.033 0.000 2.580 481 S HA 0.172 4.642 4.470 -0.000 0.000 0.266 481 S C -2.314 172.262 174.600 -0.040 0.000 1.354 481 S CA -0.950 57.232 58.200 -0.030 0.000 1.008 481 S CB 0.731 63.916 63.200 -0.024 0.000 0.898 481 S HN 0.149 nan 8.310 nan 0.000 0.555 482 P HA 0.159 nan 4.420 nan 0.000 0.271 482 P C -1.034 176.244 177.300 -0.036 0.000 1.218 482 P CA -0.425 62.664 63.100 -0.018 0.000 0.780 482 P CB 0.297 32.000 31.700 0.004 0.000 0.901 483 V N 4.557 124.451 119.914 -0.034 0.000 2.529 483 V HA -0.052 4.068 4.120 -0.000 0.000 0.292 483 V C 1.514 177.611 176.094 0.005 0.000 1.028 483 V CA 0.670 62.947 62.300 -0.038 0.000 1.074 483 V CB -0.036 31.777 31.823 -0.017 0.000 0.958 483 V HN 0.485 nan 8.190 nan 0.000 0.481 484 I N 4.822 125.403 120.570 0.019 0.000 2.927 484 I HA 0.211 4.381 4.170 -0.000 0.000 0.268 484 I C 0.246 176.435 176.117 0.120 0.000 1.153 484 I CA 0.821 62.184 61.300 0.104 0.000 1.459 484 I CB 0.000 38.117 38.000 0.195 0.000 1.149 484 I HN 0.343 nan 8.210 nan 0.000 0.443 485 L N 0.779 122.083 121.223 0.135 0.000 2.385 485 L HA 0.423 4.763 4.340 -0.000 0.000 0.273 485 L C -0.916 176.014 176.870 0.100 0.000 0.990 485 L CA -0.555 54.362 54.840 0.128 0.000 0.821 485 L CB 1.517 43.682 42.059 0.176 0.000 1.279 485 L HN -0.020 nan 8.230 nan 0.000 0.412 486 D N 2.292 122.735 120.400 0.072 0.000 2.620 486 D HA 0.299 4.939 4.640 -0.000 0.000 0.252 486 D C 0.140 176.472 176.300 0.052 0.000 1.207 486 D CA -0.171 53.863 54.000 0.056 0.000 0.884 486 D CB 0.773 41.596 40.800 0.037 0.000 1.262 486 D HN 0.443 nan 8.370 nan 0.000 0.552 487 N N 3.704 122.439 118.700 0.059 0.000 2.705 487 N HA -0.160 4.580 4.740 -0.000 0.000 0.255 487 N C -0.870 174.674 175.510 0.057 0.000 1.008 487 N CA 0.308 53.391 53.050 0.054 0.000 0.742 487 N CB -0.731 37.777 38.487 0.035 0.000 0.906 487 N HN 0.444 nan 8.380 nan 0.000 0.541 488 I N 0.784 121.406 120.570 0.087 0.000 2.517 488 I HA 0.103 4.273 4.170 -0.000 0.000 0.285 488 I C 0.462 176.641 176.117 0.103 0.000 1.106 488 I CA 0.285 61.630 61.300 0.074 0.000 1.402 488 I CB 0.350 38.408 38.000 0.096 0.000 1.399 488 I HN 0.242 nan 8.210 nan 0.000 0.535 489 N N 6.893 125.617 118.700 0.041 0.000 2.399 489 N HA 0.565 5.305 4.740 -0.000 0.000 0.280 489 N C -1.233 174.269 175.510 -0.013 0.000 1.008 489 N CA -0.476 52.599 53.050 0.042 0.000 0.894 489 N CB 2.856 41.355 38.487 0.019 0.000 1.273 489 N HN 0.349 nan 8.380 nan 0.000 0.486 490 L N 1.018 122.241 121.223 0.000 0.000 2.513 490 L HA 0.513 4.853 4.340 -0.000 0.000 0.261 490 L C -1.209 175.619 176.870 -0.070 0.000 0.945 490 L CA -0.245 54.547 54.840 -0.080 0.000 0.848 490 L CB 2.176 44.111 42.059 -0.206 0.000 1.334 490 L HN 0.348 nan 8.230 nan 0.000 0.407 491 S N 5.325 120.925 115.700 -0.167 0.000 2.707 491 S HA 0.707 5.177 4.470 -0.000 0.000 0.303 491 S C -0.772 173.654 174.600 -0.290 0.000 1.132 491 S CA -0.315 57.680 58.200 -0.342 0.000 1.046 491 S CB 0.946 63.730 63.200 -0.693 0.000 1.004 491 S HN 0.476 nan 8.310 nan 0.000 0.483 492 I N 3.092 123.572 120.570 -0.151 0.000 2.362 492 I HA 0.351 4.521 4.170 -0.000 0.000 0.289 492 I C 0.188 176.364 176.117 0.098 0.000 0.994 492 I CA -0.696 60.590 61.300 -0.022 0.000 1.158 492 I CB 1.399 39.403 38.000 0.007 0.000 1.315 492 I HN 0.308 nan 8.210 nan 0.000 0.451 493 K N 4.462 124.966 120.400 0.173 0.000 2.295 493 K HA 0.098 4.418 4.320 -0.000 0.000 0.270 493 K C 0.274 176.958 176.600 0.140 0.000 1.011 493 K CA -0.522 55.898 56.287 0.221 0.000 0.953 493 K CB 0.546 33.147 32.500 0.169 0.000 0.956 493 K HN 0.468 nan 8.250 nan 0.000 0.477 494 Q N 1.285 121.178 119.800 0.156 0.000 2.269 494 Q HA -0.093 4.247 4.340 -0.000 0.000 0.300 494 Q C 0.629 176.696 176.000 0.110 0.000 1.070 494 Q CA 1.732 57.636 55.803 0.167 0.000 0.957 494 Q CB 0.407 29.294 28.738 0.248 0.000 1.131 494 Q HN 0.918 nan 8.270 nan 0.000 0.377 495 G N 3.714 112.570 108.800 0.093 0.000 2.199 495 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 495 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 495 G C 0.146 175.084 174.900 0.065 0.000 0.982 495 G CA 0.387 45.531 45.100 0.073 0.000 0.632 495 G HN 0.642 nan 8.290 nan 0.000 0.529 496 E N 0.204 120.444 120.200 0.067 0.000 2.392 496 E HA 0.427 4.777 4.350 -0.000 0.000 0.264 496 E C 0.045 176.674 176.600 0.048 0.000 1.024 496 E CA -0.266 56.166 56.400 0.052 0.000 0.903 496 E CB 0.810 30.541 29.700 0.051 0.000 0.963 496 E HN 0.137 nan 8.360 nan 0.000 0.432 497 V N 6.337 126.273 119.914 0.037 0.000 2.347 497 V HA 0.250 4.370 4.120 -0.000 0.000 0.280 497 V C -0.175 175.929 176.094 0.018 0.000 1.021 497 V CA -0.632 61.688 62.300 0.033 0.000 0.847 497 V CB 0.908 32.745 31.823 0.023 0.000 0.990 497 V HN 0.540 nan 8.190 nan 0.000 0.444 498 I N 4.108 124.690 120.570 0.021 0.000 2.404 498 I HA 0.551 4.721 4.170 -0.000 0.000 0.293 498 I C 0.766 176.888 176.117 0.009 0.000 0.992 498 I CA -0.102 61.202 61.300 0.007 0.000 1.149 498 I CB 1.683 39.682 38.000 -0.000 0.000 1.315 498 I HN 0.649 nan 8.210 nan 0.000 0.446 499 G N 6.576 115.380 108.800 0.006 0.000 2.367 499 G HA2 0.716 4.676 3.960 -0.000 0.000 0.314 499 G HA3 0.716 4.676 3.960 -0.000 0.000 0.314 499 G C -0.612 174.303 174.900 0.025 0.000 1.130 499 G CA -0.431 44.680 45.100 0.019 0.000 0.864 499 G HN 0.494 nan 8.290 nan 0.000 0.486 500 I N 1.894 122.485 120.570 0.035 0.000 2.418 500 I HA 0.432 4.602 4.170 -0.000 0.000 0.287 500 I C -0.018 176.131 176.117 0.054 0.000 1.008 500 I CA -0.991 60.328 61.300 0.031 0.000 1.104 500 I CB 1.869 39.875 38.000 0.011 0.000 1.264 500 I HN 0.403 nan 8.210 nan 0.000 0.438 501 V N 2.489 122.445 119.914 0.069 0.000 3.141 501 V HA 1.129 5.249 4.120 -0.000 0.000 0.312 501 V C -0.179 175.954 176.094 0.065 0.000 1.157 501 V CA -0.524 61.823 62.300 0.077 0.000 1.041 501 V CB 1.774 33.673 31.823 0.127 0.000 1.071 501 V HN 1.028 nan 8.190 nan 0.000 0.441 502 G N 0.980 109.807 108.800 0.044 0.000 2.337 502 G HA2 0.269 4.229 3.960 -0.000 0.000 0.310 502 G HA3 0.269 4.229 3.960 -0.000 0.000 0.310 502 G C -1.019 173.889 174.900 0.013 0.000 1.534 502 G CA -0.897 44.226 45.100 0.039 0.000 0.982 502 G HN 1.038 nan 8.290 nan 0.000 0.672 503 R N 0.161 120.673 120.500 0.020 0.000 2.861 503 R HA 0.399 4.739 4.340 -0.000 0.000 0.268 503 R C 0.815 177.118 176.300 0.005 0.000 1.027 503 R CA 0.176 56.279 56.100 0.005 0.000 1.163 503 R CB 0.170 30.485 30.300 0.025 0.000 1.060 503 R HN 0.455 nan 8.270 nan 0.000 0.483 504 S N 0.844 116.541 115.700 -0.005 0.000 2.563 504 S HA 0.167 4.637 4.470 -0.000 0.000 0.294 504 S C 1.182 175.798 174.600 0.028 0.000 1.279 504 S CA 0.896 59.103 58.200 0.012 0.000 1.069 504 S CB 0.666 63.873 63.200 0.012 0.000 0.828 504 S HN 0.893 nan 8.310 nan 0.000 0.497 505 G N 2.223 111.048 108.800 0.041 0.000 2.143 505 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.249 505 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.249 505 G C 0.838 175.772 174.900 0.056 0.000 0.981 505 G CA 0.479 45.609 45.100 0.050 0.000 0.665 505 G HN 1.005 nan 8.290 nan 0.000 0.528 506 S N -0.938 114.792 115.700 0.051 0.000 2.489 506 S HA 0.407 4.877 4.470 -0.000 0.000 0.228 506 S C 2.049 176.685 174.600 0.060 0.000 0.995 506 S CA 1.327 59.556 58.200 0.049 0.000 0.934 506 S CB 0.325 63.548 63.200 0.039 0.000 0.771 506 S HN 2.327 nan 8.310 nan 0.000 0.522 507 G N 1.173 110.019 108.800 0.077 0.000 2.148 507 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.157 507 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.157 507 G C 0.632 175.576 174.900 0.074 0.000 1.012 507 G CA 0.116 45.273 45.100 0.096 0.000 0.677 507 G HN 0.465 nan 8.290 nan 0.000 0.506 508 K N 0.595 121.033 120.400 0.063 0.000 2.002 508 K HA -0.012 4.308 4.320 -0.000 0.000 0.209 508 K C 2.665 179.305 176.600 0.067 0.000 1.048 508 K CA 1.643 57.959 56.287 0.048 0.000 0.930 508 K CB -0.306 32.224 32.500 0.050 0.000 0.714 508 K HN 0.309 nan 8.250 nan 0.000 0.438 509 S N 0.448 116.207 115.700 0.099 0.000 2.383 509 S HA -0.129 4.341 4.470 -0.000 0.000 0.227 509 S C 1.934 176.622 174.600 0.147 0.000 1.026 509 S CA 1.715 59.990 58.200 0.126 0.000 0.981 509 S CB -0.398 62.887 63.200 0.142 0.000 0.818 509 S HN 0.261 nan 8.310 nan 0.000 0.472 510 T N 2.635 117.285 114.554 0.159 0.000 2.720 510 T HA -0.059 4.291 4.350 -0.000 0.000 0.268 510 T C 1.623 176.351 174.700 0.046 0.000 1.037 510 T CA 1.349 63.532 62.100 0.138 0.000 1.144 510 T CB -0.481 68.490 68.868 0.172 0.000 0.864 510 T HN 0.237 nan 8.240 nan 0.000 0.444 511 L N 1.632 122.886 121.223 0.051 0.000 2.012 511 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 511 L C 2.884 179.819 176.870 0.108 0.000 1.073 511 L CA 2.236 57.103 54.840 0.044 0.000 0.748 511 L CB -1.266 40.730 42.059 -0.106 0.000 0.891 511 L HN 0.475 nan 8.230 nan 0.000 0.431 512 T N -4.238 110.359 114.554 0.070 0.000 2.962 512 T HA -0.174 4.176 4.350 -0.000 0.000 0.270 512 T C 1.877 176.583 174.700 0.009 0.000 1.088 512 T CA 1.105 63.239 62.100 0.057 0.000 1.127 512 T CB -0.318 68.583 68.868 0.056 0.000 0.883 512 T HN 0.320 nan 8.240 nan 0.000 0.493 513 K N 0.763 121.205 120.400 0.070 0.000 2.097 513 K HA 0.168 4.488 4.320 -0.000 0.000 0.205 513 K C 2.254 178.814 176.600 -0.067 0.000 1.050 513 K CA 1.005 57.357 56.287 0.108 0.000 0.938 513 K CB -0.301 32.433 32.500 0.390 0.000 0.718 513 K HN 0.340 nan 8.250 nan 0.000 0.442 514 L N 0.773 121.957 121.223 -0.064 0.000 2.156 514 L HA -0.114 4.225 4.340 -0.000 0.000 0.208 514 L C 2.285 179.066 176.870 -0.148 0.000 1.095 514 L CA 0.971 55.727 54.840 -0.138 0.000 0.770 514 L CB -0.431 41.536 42.059 -0.153 0.000 0.914 514 L HN 0.184 nan 8.230 nan 0.000 0.439 515 I N -0.191 120.351 120.570 -0.047 0.000 2.335 515 I HA -0.305 3.865 4.170 -0.000 0.000 0.251 515 I C 2.064 178.066 176.117 -0.192 0.000 1.129 515 I CA 1.389 62.652 61.300 -0.063 0.000 1.402 515 I CB -0.152 37.869 38.000 0.036 0.000 1.069 515 I HN 0.381 nan 8.210 nan 0.000 0.424 516 Q N 0.216 119.795 119.800 -0.369 0.000 2.403 516 Q HA 0.048 4.388 4.340 -0.000 0.000 0.203 516 Q C 0.428 176.150 176.000 -0.464 0.000 0.932 516 Q CA -0.154 55.297 55.803 -0.587 0.000 0.945 516 Q CB 0.288 28.258 28.738 -1.279 0.000 1.045 516 Q HN 0.203 nan 8.270 nan 0.000 0.511 517 R N -0.599 119.741 120.500 -0.268 0.000 3.516 517 R HA -0.209 4.131 4.340 -0.000 0.000 0.271 517 R C -0.222 176.086 176.300 0.013 0.000 1.098 517 R CA 0.258 56.296 56.100 -0.103 0.000 0.732 517 R CB -1.734 28.539 30.300 -0.045 0.000 1.152 517 R HN 0.197 nan 8.270 nan 0.000 0.455 518 F N -1.298 118.602 119.950 -0.083 0.000 2.365 518 F HA 0.089 4.616 4.527 -0.000 0.000 0.300 518 F C 0.679 176.192 175.800 -0.478 0.000 1.090 518 F CA 0.889 58.752 58.000 -0.229 0.000 1.408 518 F CB -0.104 38.793 39.000 -0.172 0.000 1.060 518 F HN 0.109 nan 8.300 nan 0.000 0.534 519 Y N -1.872 118.503 120.300 0.124 0.000 2.615 519 Y HA 0.566 5.116 4.550 -0.000 0.000 0.341 519 Y C -0.362 175.527 175.900 -0.018 0.000 1.089 519 Y CA -1.681 56.460 58.100 0.068 0.000 1.049 519 Y CB 1.593 40.038 38.460 -0.026 0.000 1.296 519 Y HN -0.421 nan 8.280 nan 0.000 0.470 520 I N 4.190 124.927 120.570 0.277 0.000 2.406 520 I HA 0.393 4.563 4.170 -0.000 0.000 0.290 520 I C -2.391 173.881 176.117 0.259 0.000 0.999 520 I CA -2.115 59.286 61.300 0.168 0.000 1.124 520 I CB 1.882 39.962 38.000 0.134 0.000 1.289 520 I HN 0.308 nan 8.210 nan 0.000 0.441 521 P HA 0.115 nan 4.420 nan 0.000 0.275 521 P C 0.051 177.440 177.300 0.148 0.000 1.228 521 P CA -0.280 62.957 63.100 0.229 0.000 0.786 521 P CB 0.916 32.665 31.700 0.082 0.000 0.927 522 E N 1.545 121.821 120.200 0.126 0.000 2.216 522 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 522 E C 0.348 176.975 176.600 0.045 0.000 0.988 522 E CA 0.316 56.752 56.400 0.060 0.000 0.834 522 E CB 0.211 29.922 29.700 0.019 0.000 0.772 522 E HN 0.397 nan 8.360 nan 0.000 0.479 523 N N -0.060 118.671 118.700 0.052 0.000 2.242 523 N HA 0.396 5.136 4.740 -0.000 0.000 0.292 523 N C -0.464 175.066 175.510 0.033 0.000 1.125 523 N CA 0.506 53.578 53.050 0.036 0.000 0.783 523 N CB 2.174 40.681 38.487 0.033 0.000 1.558 523 N HN 0.245 nan 8.380 nan 0.000 0.472 524 G N 1.375 110.185 108.800 0.017 0.000 2.655 524 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.680 524 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.680 524 G C -1.597 173.287 174.900 -0.026 0.000 1.302 524 G CA -0.738 44.365 45.100 0.006 0.000 0.872 524 G HN 0.635 nan 8.290 nan 0.000 0.540 525 Q N -1.399 118.371 119.800 -0.050 0.000 2.375 525 Q HA 0.648 4.988 4.340 -0.000 0.000 0.271 525 Q C -0.680 175.203 176.000 -0.195 0.000 1.074 525 Q CA -1.033 54.716 55.803 -0.090 0.000 0.808 525 Q CB 3.064 31.772 28.738 -0.051 0.000 1.327 525 Q HN 0.595 nan 8.270 nan 0.000 0.441 526 V N 3.056 122.811 119.914 -0.265 0.000 2.398 526 V HA 0.422 4.542 4.120 -0.000 0.000 0.286 526 V C -0.903 175.091 176.094 -0.166 0.000 1.026 526 V CA -0.691 61.371 62.300 -0.397 0.000 0.868 526 V CB 1.095 32.573 31.823 -0.575 0.000 0.982 526 V HN 0.513 nan 8.190 nan 0.000 0.443 527 L N 6.327 127.495 121.223 -0.092 0.000 2.341 527 L HA 0.605 4.945 4.340 -0.000 0.000 0.278 527 L C -0.491 176.420 176.870 0.068 0.000 1.005 527 L CA -0.237 54.608 54.840 0.009 0.000 0.818 527 L CB 1.736 43.800 42.059 0.008 0.000 1.259 527 L HN 0.344 nan 8.230 nan 0.000 0.418 528 I N 2.651 123.323 120.570 0.170 0.000 2.418 528 I HA 0.248 4.418 4.170 -0.000 0.000 0.287 528 I C 0.312 176.671 176.117 0.404 0.000 1.008 528 I CA -0.314 61.132 61.300 0.244 0.000 1.104 528 I CB 1.245 39.381 38.000 0.226 0.000 1.264 528 I HN 0.709 nan 8.210 nan 0.000 0.438 529 D N 5.339 125.925 120.400 0.311 0.000 2.751 529 D HA -0.205 4.435 4.640 -0.000 0.000 0.233 529 D C 1.227 177.633 176.300 0.177 0.000 1.149 529 D CA 1.683 55.918 54.000 0.391 0.000 0.682 529 D CB -0.675 40.473 40.800 0.580 0.000 1.068 529 D HN 1.138 nan 8.370 nan 0.000 0.429 530 G N -1.001 107.817 108.800 0.029 0.000 2.225 530 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.254 530 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.254 530 G C 0.134 174.913 174.900 -0.203 0.000 0.988 530 G CA 0.304 45.331 45.100 -0.122 0.000 0.625 530 G HN 0.656 nan 8.290 nan 0.000 0.527 531 H N 1.372 120.481 119.070 0.066 0.000 2.552 531 H HA 0.371 4.927 4.556 -0.000 0.000 0.311 531 H C -0.424 174.913 175.328 0.015 0.000 1.071 531 H CA -0.489 55.549 56.048 -0.016 0.000 1.307 531 H CB 1.371 31.038 29.762 -0.157 0.000 1.416 531 H HN 0.253 nan 8.280 nan 0.000 0.464 532 D N 3.577 124.029 120.400 0.086 0.000 2.434 532 D HA -0.065 4.575 4.640 -0.000 0.000 0.252 532 D C 1.244 177.576 176.300 0.054 0.000 1.185 532 D CA 0.019 54.044 54.000 0.042 0.000 0.886 532 D CB 0.826 41.634 40.800 0.013 0.000 1.148 532 D HN 0.523 nan 8.370 nan 0.000 0.483 533 L N 3.581 124.828 121.223 0.039 0.000 2.265 533 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 533 L C 2.403 179.288 176.870 0.025 0.000 1.117 533 L CA 0.852 55.721 54.840 0.048 0.000 0.782 533 L CB -0.395 41.667 42.059 0.006 0.000 0.914 533 L HN 0.474 nan 8.230 nan 0.000 0.441 534 A N 0.126 122.951 122.820 0.007 0.000 1.978 534 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 534 A C 2.155 179.743 177.584 0.008 0.000 1.170 534 A CA 1.560 53.601 52.037 0.006 0.000 0.636 534 A CB -0.304 18.697 19.000 0.002 0.000 0.810 534 A HN 0.451 nan 8.150 nan 0.000 0.448 535 L N -1.801 119.425 121.223 0.005 0.000 2.609 535 L HA 0.275 4.615 4.340 -0.000 0.000 0.230 535 L C 1.316 178.165 176.870 -0.035 0.000 1.087 535 L CA 0.032 54.865 54.840 -0.012 0.000 0.874 535 L CB -0.079 41.973 42.059 -0.013 0.000 1.114 535 L HN 0.350 nan 8.230 nan 0.000 0.488 536 A N 0.343 123.149 122.820 -0.023 0.000 2.445 536 A HA 0.014 4.334 4.320 -0.000 0.000 0.242 536 A C -0.133 177.448 177.584 -0.004 0.000 1.075 536 A CA -0.181 51.812 52.037 -0.074 0.000 0.777 536 A CB 0.079 19.107 19.000 0.047 0.000 1.013 536 A HN 0.139 nan 8.150 nan 0.000 0.493 537 D N 1.965 122.340 120.400 -0.041 0.000 2.401 537 D HA 0.152 4.792 4.640 -0.000 0.000 0.254 537 D C -1.571 174.835 176.300 0.176 0.000 1.192 537 D CA -1.484 52.549 54.000 0.055 0.000 0.885 537 D CB 1.039 41.854 40.800 0.025 0.000 1.147 537 D HN 0.131 nan 8.370 nan 0.000 0.478 538 P HA -0.079 nan 4.420 nan 0.000 0.220 538 P C 0.908 178.264 177.300 0.094 0.000 1.148 538 P CA 0.758 63.917 63.100 0.099 0.000 0.803 538 P CB 0.330 32.068 31.700 0.063 0.000 0.782 539 N N -1.489 117.272 118.700 0.101 0.000 2.171 539 N HA -0.160 4.580 4.740 -0.000 0.000 0.184 539 N C 1.710 177.280 175.510 0.101 0.000 1.021 539 N CA 0.974 54.072 53.050 0.081 0.000 0.854 539 N CB -0.956 37.574 38.487 0.071 0.000 0.994 539 N HN 0.265 nan 8.380 nan 0.000 0.426 540 W N 2.435 123.711 121.300 -0.039 0.000 2.335 540 W HA -0.157 4.503 4.660 -0.000 0.000 0.311 540 W C 2.143 178.639 176.519 -0.038 0.000 1.213 540 W CA 0.903 58.219 57.345 -0.048 0.000 1.274 540 W CB -0.536 28.873 29.460 -0.085 0.000 1.148 540 W HN 0.004 nan 8.180 nan 0.000 0.498 541 L N 1.811 123.025 121.223 -0.015 0.000 2.042 541 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 541 L C 2.738 179.441 176.870 -0.279 0.000 1.076 541 L CA 2.424 57.087 54.840 -0.296 0.000 0.749 541 L CB -1.192 40.866 42.059 -0.001 0.000 0.893 541 L HN 0.151 nan 8.230 nan 0.000 0.432 542 R N -0.641 119.779 120.500 -0.133 0.000 2.105 542 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 542 R C 2.314 178.527 176.300 -0.144 0.000 1.135 542 R CA 1.559 57.600 56.100 -0.098 0.000 0.967 542 R CB -0.123 30.163 30.300 -0.023 0.000 0.861 542 R HN 0.394 nan 8.270 nan 0.000 0.442 543 R N -0.544 119.840 120.500 -0.193 0.000 2.153 543 R HA -0.038 4.302 4.340 -0.000 0.000 0.218 543 R C 2.026 178.166 176.300 -0.266 0.000 1.072 543 R CA 0.754 56.739 56.100 -0.191 0.000 0.990 543 R CB 0.048 30.256 30.300 -0.153 0.000 0.889 543 R HN 0.154 nan 8.270 nan 0.000 0.452 544 Q N -0.118 119.414 119.800 -0.446 0.000 2.311 544 Q HA 0.058 4.398 4.340 -0.000 0.000 0.203 544 Q C -0.071 175.771 176.000 -0.264 0.000 0.954 544 Q CA 0.680 56.215 55.803 -0.448 0.000 0.885 544 Q CB 0.679 28.927 28.738 -0.817 0.000 0.963 544 Q HN 0.007 nan 8.270 nan 0.000 0.471 545 V N 0.157 119.934 119.914 -0.229 0.000 2.448 545 V HA 0.734 4.854 4.120 -0.000 0.000 0.295 545 V C 0.124 176.148 176.094 -0.116 0.000 1.025 545 V CA -0.774 61.432 62.300 -0.155 0.000 0.859 545 V CB 1.466 33.191 31.823 -0.163 0.000 0.988 545 V HN 0.109 nan 8.190 nan 0.000 0.431 546 G N 3.216 111.957 108.800 -0.100 0.000 2.470 546 G HA2 0.639 4.599 3.960 -0.000 0.000 0.320 546 G HA3 0.639 4.599 3.960 -0.000 0.000 0.320 546 G C -1.161 173.671 174.900 -0.113 0.000 1.245 546 G CA -0.493 44.550 45.100 -0.094 0.000 0.935 546 G HN 0.546 nan 8.290 nan 0.000 0.476 547 V N 2.472 122.329 119.914 -0.094 0.000 2.448 547 V HA 0.295 4.415 4.120 -0.000 0.000 0.295 547 V C 0.057 176.070 176.094 -0.135 0.000 1.025 547 V CA -0.787 61.454 62.300 -0.099 0.000 0.859 547 V CB 1.837 33.652 31.823 -0.013 0.000 0.988 547 V HN 0.538 nan 8.190 nan 0.000 0.431 548 V N 6.797 126.567 119.914 -0.241 0.000 2.356 548 V HA 0.266 4.386 4.120 -0.000 0.000 0.258 548 V C 0.254 176.303 176.094 -0.074 0.000 1.065 548 V CA -0.043 62.116 62.300 -0.235 0.000 0.935 548 V CB 0.327 31.848 31.823 -0.503 0.000 1.061 548 V HN 0.595 nan 8.190 nan 0.000 0.484 549 L N 4.353 125.560 121.223 -0.027 0.000 2.439 549 L HA 0.413 4.753 4.340 -0.000 0.000 0.261 549 L C 0.445 177.333 176.870 0.029 0.000 1.153 549 L CA -0.431 54.418 54.840 0.016 0.000 0.808 549 L CB 0.646 42.717 42.059 0.021 0.000 1.126 549 L HN 0.485 nan 8.230 nan 0.000 0.460 550 Q N 1.213 121.037 119.800 0.041 0.000 2.230 550 Q HA 0.126 4.466 4.340 -0.000 0.000 0.253 550 Q C -0.585 175.432 176.000 0.028 0.000 0.919 550 Q CA -0.396 55.430 55.803 0.038 0.000 0.908 550 Q CB 1.395 30.158 28.738 0.042 0.000 1.245 550 Q HN 0.552 nan 8.270 nan 0.000 0.437 551 D N 1.957 122.370 120.400 0.022 0.000 2.692 551 D HA -0.228 4.412 4.640 -0.000 0.000 0.233 551 D C -0.181 176.129 176.300 0.016 0.000 1.172 551 D CA 0.842 54.852 54.000 0.016 0.000 0.636 551 D CB -0.792 40.016 40.800 0.012 0.000 1.028 551 D HN 0.667 nan 8.370 nan 0.000 0.419 552 N N -0.538 118.173 118.700 0.018 0.000 2.365 552 N HA 0.130 4.870 4.740 -0.000 0.000 0.257 552 N C -0.756 174.764 175.510 0.017 0.000 1.287 552 N CA -0.187 52.873 53.050 0.016 0.000 0.882 552 N CB 0.931 39.428 38.487 0.017 0.000 1.250 552 N HN -0.105 nan 8.380 nan 0.000 0.507 553 V N 2.243 122.169 119.914 0.020 0.000 2.406 553 V HA 0.263 4.383 4.120 -0.000 0.000 0.272 553 V C 0.242 176.348 176.094 0.020 0.000 1.043 553 V CA -0.561 61.754 62.300 0.024 0.000 0.915 553 V CB 1.217 33.059 31.823 0.033 0.000 0.988 553 V HN 0.222 nan 8.190 nan 0.000 0.466 554 L N 6.340 127.575 121.223 0.020 0.000 2.456 554 L HA 0.191 4.531 4.340 -0.000 0.000 0.277 554 L C 1.315 178.196 176.870 0.018 0.000 1.124 554 L CA -0.087 54.762 54.840 0.016 0.000 0.880 554 L CB 0.383 42.451 42.059 0.015 0.000 1.192 554 L HN 0.653 nan 8.230 nan 0.000 0.463 555 L N 2.642 123.874 121.223 0.015 0.000 2.131 555 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 555 L C 1.659 178.537 176.870 0.014 0.000 1.092 555 L CA 0.881 55.730 54.840 0.014 0.000 0.759 555 L CB -0.376 41.689 42.059 0.010 0.000 0.903 555 L HN 0.697 nan 8.230 nan 0.000 0.435 556 N N 0.519 119.226 118.700 0.012 0.000 2.434 556 N HA 0.067 4.807 4.740 -0.000 0.000 0.196 556 N C 0.062 175.580 175.510 0.014 0.000 1.183 556 N CA 0.363 53.420 53.050 0.012 0.000 0.849 556 N CB 0.318 38.811 38.487 0.009 0.000 0.992 556 N HN 0.364 nan 8.380 nan 0.000 0.460 557 R N -0.372 120.139 120.500 0.018 0.000 2.867 557 R HA 0.296 4.636 4.340 -0.000 0.000 0.268 557 R C 0.001 176.318 176.300 0.028 0.000 1.014 557 R CA -0.634 55.479 56.100 0.022 0.000 0.946 557 R CB 1.512 31.825 30.300 0.021 0.000 1.208 557 R HN 0.024 nan 8.270 nan 0.000 0.477 558 S N 0.103 115.823 115.700 0.033 0.000 2.600 558 S HA 0.153 4.623 4.470 -0.000 0.000 0.265 558 S C 1.548 176.179 174.600 0.051 0.000 1.325 558 S CA -0.561 57.664 58.200 0.041 0.000 1.002 558 S CB 0.460 63.691 63.200 0.050 0.000 0.921 558 S HN 0.586 nan 8.310 nan 0.000 0.554 559 I N 0.936 121.536 120.570 0.050 0.000 2.163 559 I HA -0.167 4.003 4.170 -0.000 0.000 0.243 559 I C 2.410 178.601 176.117 0.123 0.000 1.085 559 I CA 1.546 62.877 61.300 0.053 0.000 1.347 559 I CB -0.397 37.575 38.000 -0.045 0.000 1.044 559 I HN 0.722 nan 8.210 nan 0.000 0.408 560 I N 0.862 121.547 120.570 0.192 0.000 2.226 560 I HA -0.333 3.837 4.170 -0.000 0.000 0.245 560 I C 1.949 178.118 176.117 0.087 0.000 1.100 560 I CA 1.815 63.223 61.300 0.179 0.000 1.374 560 I CB -0.195 37.894 38.000 0.149 0.000 1.057 560 I HN 0.213 nan 8.210 nan 0.000 0.413 561 D N 0.752 121.192 120.400 0.067 0.000 2.117 561 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 561 D C 1.956 178.280 176.300 0.040 0.000 0.987 561 D CA 0.999 55.025 54.000 0.043 0.000 0.829 561 D CB -0.479 40.342 40.800 0.034 0.000 0.961 561 D HN 0.386 nan 8.370 nan 0.000 0.460 562 N N 0.471 119.198 118.700 0.046 0.000 2.069 562 N HA -0.100 4.640 4.740 -0.000 0.000 0.191 562 N C 2.057 177.593 175.510 0.043 0.000 1.031 562 N CA 0.656 53.730 53.050 0.041 0.000 0.852 562 N CB -0.123 38.391 38.487 0.045 0.000 1.018 562 N HN 0.269 nan 8.380 nan 0.000 0.423 563 I N 0.697 121.303 120.570 0.059 0.000 2.315 563 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 563 I C 1.800 177.938 176.117 0.035 0.000 1.117 563 I CA 0.980 62.313 61.300 0.056 0.000 1.404 563 I CB -0.199 37.855 38.000 0.090 0.000 1.071 563 I HN 0.114 nan 8.210 nan 0.000 0.419 564 S N 0.388 116.107 115.700 0.031 0.000 2.597 564 S HA 0.119 4.589 4.470 -0.000 0.000 0.224 564 S C 1.045 175.652 174.600 0.012 0.000 0.955 564 S CA -0.381 57.829 58.200 0.016 0.000 0.933 564 S CB -0.318 62.888 63.200 0.010 0.000 0.788 564 S HN 0.238 nan 8.310 nan 0.000 0.488 565 L N 1.834 123.066 121.223 0.015 0.000 3.566 565 L HA 0.410 4.750 4.340 -0.000 0.000 0.256 565 L C 1.013 177.888 176.870 0.007 0.000 1.404 565 L CA 0.445 55.292 54.840 0.011 0.000 1.080 565 L CB -1.006 41.061 42.059 0.014 0.000 1.522 565 L HN 0.538 nan 8.230 nan 0.000 0.430 566 A N 0.325 123.147 122.820 0.004 0.000 1.535 566 A HA 0.171 4.491 4.320 -0.000 0.000 0.215 566 A C 0.754 178.337 177.584 -0.001 0.000 1.813 566 A CA -0.128 51.910 52.037 0.001 0.000 1.373 566 A CB 0.033 19.031 19.000 -0.003 0.000 1.304 566 A HN 0.404 nan 8.150 nan 0.000 0.391 567 N N 0.783 119.481 118.700 -0.003 0.000 2.851 567 N HA 0.376 5.116 4.740 -0.000 0.000 0.248 567 N C -2.305 173.202 175.510 -0.004 0.000 1.221 567 N CA -1.702 51.345 53.050 -0.005 0.000 0.847 567 N CB 1.386 39.868 38.487 -0.008 0.000 1.150 567 N HN -0.033 nan 8.380 nan 0.000 0.507 568 P HA -0.074 nan 4.420 nan 0.000 0.216 568 P C 0.972 178.269 177.300 -0.005 0.000 1.150 568 P CA 0.938 64.037 63.100 -0.001 0.000 0.843 568 P CB 0.133 31.834 31.700 0.001 0.000 0.787 569 G N -0.614 108.182 108.800 -0.006 0.000 3.374 569 G HA2 0.252 4.212 3.960 -0.000 0.000 0.252 569 G HA3 0.252 4.212 3.960 -0.000 0.000 0.252 569 G C 0.387 175.278 174.900 -0.014 0.000 1.326 569 G CA -0.192 44.902 45.100 -0.009 0.000 1.133 569 G HN 0.280 nan 8.290 nan 0.000 0.528 570 M N -2.005 117.585 119.600 -0.016 0.000 2.649 570 M HA 0.690 5.170 4.480 -0.000 0.000 0.294 570 M C 0.103 176.385 176.300 -0.031 0.000 1.206 570 M CA -0.705 54.581 55.300 -0.022 0.000 0.928 570 M CB 1.332 33.920 32.600 -0.020 0.000 1.571 570 M HN -0.162 nan 8.290 nan 0.000 0.501 571 S N 0.556 116.233 115.700 -0.038 0.000 2.533 571 S HA 0.081 4.551 4.470 -0.000 0.000 0.282 571 S C 0.886 175.447 174.600 -0.065 0.000 1.304 571 S CA -0.533 57.638 58.200 -0.049 0.000 1.063 571 S CB 1.009 64.177 63.200 -0.053 0.000 0.881 571 S HN 0.634 nan 8.310 nan 0.000 0.493 572 V N 4.671 124.537 119.914 -0.079 0.000 2.392 572 V HA -0.168 3.952 4.120 -0.000 0.000 0.249 572 V C 1.889 177.900 176.094 -0.139 0.000 1.059 572 V CA 2.355 64.578 62.300 -0.128 0.000 1.051 572 V CB -0.604 31.142 31.823 -0.128 0.000 0.658 572 V HN 0.902 nan 8.190 nan 0.000 0.455 573 E N 0.228 120.371 120.200 -0.095 0.000 2.058 573 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 573 E C 2.271 178.842 176.600 -0.049 0.000 0.997 573 E CA 1.741 58.095 56.400 -0.077 0.000 0.801 573 E CB -0.298 29.363 29.700 -0.066 0.000 0.746 573 E HN 0.607 nan 8.360 nan 0.000 0.450 574 K N -0.090 120.281 120.400 -0.048 0.000 2.097 574 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 574 K C 2.069 178.680 176.600 0.018 0.000 1.049 574 K CA 1.088 57.366 56.287 -0.015 0.000 0.933 574 K CB -0.109 32.372 32.500 -0.031 0.000 0.717 574 K HN -0.016 nan 8.250 nan 0.000 0.442 575 V N 1.881 121.773 119.914 -0.037 0.000 2.295 575 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 575 V C 2.198 178.265 176.094 -0.045 0.000 1.049 575 V CA 1.456 63.731 62.300 -0.043 0.000 1.024 575 V CB -0.415 31.344 31.823 -0.108 0.000 0.648 575 V HN 0.256 nan 8.190 nan 0.000 0.447 576 I N -0.577 119.909 120.570 -0.140 0.000 2.163 576 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 576 I C 2.385 178.460 176.117 -0.070 0.000 1.085 576 I CA 1.919 63.134 61.300 -0.141 0.000 1.347 576 I CB -1.453 36.410 38.000 -0.228 0.000 1.044 576 I HN 0.386 nan 8.210 nan 0.000 0.408 577 Y N 1.965 122.188 120.300 -0.129 0.000 2.165 577 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 577 Y C 2.623 178.489 175.900 -0.057 0.000 1.155 577 Y CA 2.146 60.187 58.100 -0.097 0.000 1.164 577 Y CB -0.266 38.147 38.460 -0.079 0.000 0.978 577 Y HN 0.132 nan 8.280 nan 0.000 0.513 578 A N 0.050 122.904 122.820 0.056 0.000 1.930 578 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 578 A C 2.372 179.937 177.584 -0.030 0.000 1.175 578 A CA 1.608 53.647 52.037 0.005 0.000 0.627 578 A CB -1.395 17.640 19.000 0.059 0.000 0.815 578 A HN 0.567 nan 8.150 nan 0.000 0.443 579 A N -0.329 122.506 122.820 0.024 0.000 1.969 579 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 579 A C 2.085 179.682 177.584 0.022 0.000 1.169 579 A CA 1.701 53.778 52.037 0.067 0.000 0.635 579 A CB -0.325 18.810 19.000 0.223 0.000 0.810 579 A HN 0.541 nan 8.150 nan 0.000 0.445 580 K N -0.429 119.930 120.400 -0.068 0.000 2.062 580 K HA 0.076 4.396 4.320 -0.000 0.000 0.205 580 K C 1.820 178.329 176.600 -0.151 0.000 1.051 580 K CA 1.023 57.245 56.287 -0.110 0.000 0.941 580 K CB -0.305 32.054 32.500 -0.234 0.000 0.719 580 K HN 0.433 nan 8.250 nan 0.000 0.440 581 L N 0.576 121.649 121.223 -0.249 0.000 2.042 581 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 581 L C 2.451 179.268 176.870 -0.090 0.000 1.076 581 L CA 1.244 55.958 54.840 -0.211 0.000 0.749 581 L CB -0.528 41.387 42.059 -0.240 0.000 0.893 581 L HN 0.214 nan 8.230 nan 0.000 0.432 582 A N -0.451 122.344 122.820 -0.043 0.000 2.172 582 A HA 0.090 4.410 4.320 -0.000 0.000 0.216 582 A C 1.727 179.341 177.584 0.050 0.000 1.154 582 A CA 0.952 53.001 52.037 0.020 0.000 0.701 582 A CB -0.682 18.341 19.000 0.039 0.000 0.789 582 A HN 0.593 nan 8.150 nan 0.000 0.465 583 G N -2.394 106.427 108.800 0.036 0.000 2.176 583 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.252 583 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.252 583 G C 0.804 175.787 174.900 0.139 0.000 1.024 583 G CA 0.809 45.954 45.100 0.076 0.000 0.755 583 G HN 1.440 nan 8.290 nan 0.000 0.507 584 A N -1.115 121.749 122.820 0.073 0.000 2.085 584 A HA 0.423 4.743 4.320 -0.000 0.000 0.208 584 A C 1.527 178.864 177.584 -0.413 0.000 1.191 584 A CA 1.544 53.524 52.037 -0.095 0.000 0.799 584 A CB -0.191 18.754 19.000 -0.091 0.000 0.877 584 A HN 0.920 nan 8.150 nan 0.000 0.473 585 H N 1.015 119.957 119.070 -0.213 0.000 2.387 585 H HA -0.150 4.406 4.556 -0.000 0.000 0.299 585 H C 1.317 176.532 175.328 -0.187 0.000 1.099 585 H CA 2.209 58.162 56.048 -0.159 0.000 1.315 585 H CB 0.028 29.790 29.762 -0.001 0.000 1.380 585 H HN 0.370 nan 8.280 nan 0.000 0.513 586 D N -0.302 120.008 120.400 -0.151 0.000 2.097 586 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 586 D C 2.124 178.346 176.300 -0.130 0.000 0.989 586 D CA 1.510 55.434 54.000 -0.128 0.000 0.827 586 D CB -0.620 40.198 40.800 0.031 0.000 0.966 586 D HN 0.596 nan 8.370 nan 0.000 0.456 587 F N 0.607 120.497 119.950 -0.101 0.000 2.259 587 F HA 0.072 4.599 4.527 -0.000 0.000 0.298 587 F C 2.019 177.723 175.800 -0.160 0.000 1.088 587 F CA 0.513 58.452 58.000 -0.102 0.000 1.358 587 F CB -0.861 38.101 39.000 -0.064 0.000 1.040 587 F HN -0.133 nan 8.300 nan 0.000 0.505 588 I N 1.413 121.418 120.570 -0.943 0.000 2.179 588 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 588 I C 2.824 178.659 176.117 -0.470 0.000 1.088 588 I CA 1.727 62.557 61.300 -0.783 0.000 1.357 588 I CB -0.852 36.451 38.000 -1.163 0.000 1.051 588 I HN 0.424 nan 8.210 nan 0.000 0.409 589 S N 0.290 115.709 115.700 -0.468 0.000 2.442 589 S HA -0.176 4.294 4.470 -0.000 0.000 0.236 589 S C 1.503 176.012 174.600 -0.152 0.000 1.007 589 S CA 1.126 59.144 58.200 -0.304 0.000 0.965 589 S CB -0.456 62.488 63.200 -0.428 0.000 0.773 589 S HN 0.546 nan 8.310 nan 0.000 0.504 590 E N 0.056 120.186 120.200 -0.116 0.000 2.476 590 E HA 0.257 4.607 4.350 -0.000 0.000 0.196 590 E C -0.930 175.657 176.600 -0.022 0.000 1.029 590 E CA -0.353 56.021 56.400 -0.043 0.000 0.896 590 E CB 0.211 29.905 29.700 -0.010 0.000 1.012 590 E HN 0.335 nan 8.360 nan 0.000 0.475 591 L N 1.020 122.217 121.223 -0.044 0.000 2.326 591 L HA 0.149 4.489 4.340 -0.000 0.000 0.278 591 L C 1.414 178.272 176.870 -0.020 0.000 1.092 591 L CA 0.217 55.043 54.840 -0.023 0.000 0.810 591 L CB 1.072 43.107 42.059 -0.040 0.000 1.153 591 L HN -0.115 nan 8.230 nan 0.000 0.439 592 R N 2.036 122.533 120.500 -0.006 0.000 2.159 592 R HA -0.194 4.146 4.340 -0.000 0.000 0.249 592 R C 1.097 177.398 176.300 0.001 0.000 1.136 592 R CA 2.028 58.128 56.100 -0.001 0.000 0.951 592 R CB 0.011 30.313 30.300 0.003 0.000 0.876 592 R HN 0.633 nan 8.270 nan 0.000 0.440 593 E N -0.387 119.813 120.200 0.000 0.000 2.479 593 E HA 0.177 4.527 4.350 -0.000 0.000 0.193 593 E C 1.155 177.762 176.600 0.011 0.000 1.049 593 E CA 0.615 57.020 56.400 0.009 0.000 0.870 593 E CB 0.015 29.722 29.700 0.012 0.000 0.944 593 E HN 0.517 nan 8.360 nan 0.000 0.492 594 G N 1.678 110.467 108.800 -0.020 0.000 2.611 594 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.301 594 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.301 594 G C 0.765 175.609 174.900 -0.094 0.000 1.233 594 G CA 0.622 45.694 45.100 -0.047 0.000 0.993 594 G HN 0.343 nan 8.290 nan 0.000 0.553 595 Y N 1.979 122.259 120.300 -0.034 0.000 2.509 595 Y HA 0.049 4.599 4.550 -0.000 0.000 0.293 595 Y C 2.820 178.715 175.900 -0.009 0.000 1.133 595 Y CA 1.485 59.569 58.100 -0.026 0.000 1.283 595 Y CB 0.094 38.547 38.460 -0.012 0.000 1.001 595 Y HN 0.334 nan 8.280 nan 0.000 0.555 596 N N -0.738 118.032 118.700 0.117 0.000 2.398 596 N HA -0.023 4.717 4.740 -0.000 0.000 0.188 596 N C 0.167 175.701 175.510 0.040 0.000 1.122 596 N CA 0.368 53.462 53.050 0.073 0.000 0.866 596 N CB -0.134 38.389 38.487 0.060 0.000 0.970 596 N HN 0.097 nan 8.380 nan 0.000 0.462 597 T N 2.816 117.381 114.554 0.019 0.000 2.866 597 T HA 0.016 4.366 4.350 -0.000 0.000 0.293 597 T C 0.797 175.507 174.700 0.017 0.000 1.005 597 T CA 0.065 62.170 62.100 0.009 0.000 1.162 597 T CB 0.666 69.528 68.868 -0.010 0.000 0.968 597 T HN -0.023 nan 8.240 nan 0.000 0.530 598 I N 4.807 125.388 120.570 0.018 0.000 2.471 598 I HA 0.016 4.186 4.170 -0.000 0.000 0.286 598 I C 1.773 177.902 176.117 0.021 0.000 1.079 598 I CA 0.025 61.337 61.300 0.020 0.000 1.398 598 I CB 0.791 38.801 38.000 0.017 0.000 1.403 598 I HN 0.481 nan 8.210 nan 0.000 0.530 599 V N 6.513 126.442 119.914 0.024 0.000 2.343 599 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 599 V C 1.721 177.827 176.094 0.020 0.000 1.051 599 V CA 1.606 63.923 62.300 0.029 0.000 1.036 599 V CB -0.829 31.014 31.823 0.033 0.000 0.654 599 V HN 0.975 nan 8.190 nan 0.000 0.451 600 G N 0.598 109.408 108.800 0.016 0.000 2.720 600 G HA2 0.073 4.033 3.960 -0.000 0.000 0.237 600 G HA3 0.073 4.033 3.960 -0.000 0.000 0.237 600 G C -0.145 174.759 174.900 0.007 0.000 1.239 600 G CA -0.399 44.708 45.100 0.010 0.000 0.847 600 G HN 0.389 nan 8.290 nan 0.000 0.593 601 E N 0.032 120.234 120.200 0.003 0.000 2.384 601 E HA 0.014 4.364 4.350 -0.000 0.000 0.266 601 E C 0.915 177.516 176.600 0.001 0.000 1.012 601 E CA 0.056 56.456 56.400 0.000 0.000 0.901 601 E CB 0.896 30.595 29.700 -0.002 0.000 0.967 601 E HN 0.734 nan 8.360 nan 0.000 0.435 602 Q N 0.548 120.348 119.800 -0.000 0.000 2.305 602 Q HA -0.250 4.090 4.340 -0.000 0.000 0.203 602 Q C 0.829 176.830 176.000 0.003 0.000 0.663 602 Q CA 1.342 57.145 55.803 0.000 0.000 1.389 602 Q CB -1.223 27.515 28.738 0.000 0.000 1.566 602 Q HN 0.771 nan 8.270 nan 0.000 0.755 603 G N -1.818 106.984 108.800 0.004 0.000 2.850 603 G HA2 0.505 4.465 3.960 -0.000 0.000 0.211 603 G HA3 0.505 4.465 3.960 -0.000 0.000 0.211 603 G C 0.721 175.626 174.900 0.009 0.000 1.124 603 G CA 0.806 45.910 45.100 0.007 0.000 0.769 603 G HN 0.563 nan 8.290 nan 0.000 0.535 604 A N -1.637 121.188 122.820 0.008 0.000 1.480 604 A HA 0.497 4.817 4.320 -0.000 0.000 0.207 604 A C 1.499 179.086 177.584 0.004 0.000 1.923 604 A CA 0.938 52.982 52.037 0.011 0.000 1.531 604 A CB -0.592 18.420 19.000 0.021 0.000 1.476 604 A HN 1.782 nan 8.150 nan 0.000 0.317 605 G N 0.690 109.490 108.800 -0.000 0.000 2.326 605 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.286 605 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.286 605 G C -0.122 174.763 174.900 -0.024 0.000 1.096 605 G CA 0.299 45.392 45.100 -0.012 0.000 1.003 605 G HN 0.811 nan 8.290 nan 0.000 0.503 606 L N 0.965 122.175 121.223 -0.020 0.000 2.397 606 L HA 0.473 4.813 4.340 -0.000 0.000 0.271 606 L C 1.562 178.388 176.870 -0.073 0.000 1.148 606 L CA -0.104 54.704 54.840 -0.053 0.000 0.825 606 L CB 1.065 43.120 42.059 -0.007 0.000 1.117 606 L HN 0.583 nan 8.230 nan 0.000 0.456 607 S N 1.426 117.051 115.700 -0.126 0.000 2.617 607 S HA 0.156 4.626 4.470 -0.000 0.000 0.259 607 S C 1.251 175.800 174.600 -0.085 0.000 1.301 607 S CA -0.183 57.954 58.200 -0.105 0.000 0.984 607 S CB 1.252 64.374 63.200 -0.130 0.000 0.954 607 S HN 0.775 nan 8.310 nan 0.000 0.572 608 G N 0.112 108.876 108.800 -0.059 0.000 2.422 608 G HA2 0.074 4.034 3.960 -0.000 0.000 0.218 608 G HA3 0.074 4.034 3.960 -0.000 0.000 0.218 608 G C 1.278 176.153 174.900 -0.041 0.000 1.140 608 G CA 0.482 45.559 45.100 -0.039 0.000 0.775 608 G HN 0.971 nan 8.290 nan 0.000 0.545 609 G N -0.083 108.678 108.800 -0.065 0.000 2.421 609 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.217 609 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.217 609 G C 1.739 176.582 174.900 -0.095 0.000 1.143 609 G CA 0.826 45.888 45.100 -0.063 0.000 0.784 609 G HN 0.487 nan 8.290 nan 0.000 0.541 610 Q N -0.167 119.507 119.800 -0.210 0.000 2.046 610 Q HA 0.014 4.354 4.340 -0.000 0.000 0.200 610 Q C 2.813 178.814 176.000 0.001 0.000 0.975 610 Q CA 0.828 56.420 55.803 -0.351 0.000 0.836 610 Q CB -0.110 28.191 28.738 -0.729 0.000 0.896 610 Q HN 0.344 nan 8.270 nan 0.000 0.428 611 R N 0.146 120.644 120.500 -0.003 0.000 2.105 611 R HA -0.186 4.154 4.340 -0.000 0.000 0.239 611 R C 2.273 178.610 176.300 0.062 0.000 1.135 611 R CA 1.261 57.392 56.100 0.050 0.000 0.967 611 R CB -0.112 30.201 30.300 0.021 0.000 0.861 611 R HN 0.153 nan 8.270 nan 0.000 0.442 612 Q N 0.820 120.646 119.800 0.044 0.000 2.124 612 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 612 Q C 1.801 177.853 176.000 0.086 0.000 0.977 612 Q CA 1.641 57.478 55.803 0.058 0.000 0.850 612 Q CB 0.020 28.788 28.738 0.049 0.000 0.901 612 Q HN 0.201 nan 8.270 nan 0.000 0.429 613 R N -0.677 119.894 120.500 0.117 0.000 2.092 613 R HA -0.004 4.336 4.340 -0.000 0.000 0.231 613 R C 2.293 178.677 176.300 0.139 0.000 1.119 613 R CA 1.282 57.474 56.100 0.153 0.000 0.970 613 R CB -0.305 30.138 30.300 0.238 0.000 0.864 613 R HN 0.305 nan 8.270 nan 0.000 0.440 614 I N 0.668 121.334 120.570 0.160 0.000 2.208 614 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 614 I C 2.566 178.722 176.117 0.065 0.000 1.097 614 I CA 1.318 62.684 61.300 0.109 0.000 1.363 614 I CB -0.366 37.707 38.000 0.121 0.000 1.051 614 I HN 0.197 nan 8.210 nan 0.000 0.413 615 A N 0.918 123.771 122.820 0.055 0.000 1.933 615 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 615 A C 2.297 179.875 177.584 -0.009 0.000 1.175 615 A CA 1.535 53.585 52.037 0.023 0.000 0.628 615 A CB -0.808 18.206 19.000 0.023 0.000 0.814 615 A HN 0.401 nan 8.150 nan 0.000 0.444 616 I N -0.322 120.250 120.570 0.004 0.000 2.179 616 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 616 I C 2.985 179.089 176.117 -0.022 0.000 1.088 616 I CA 1.043 62.325 61.300 -0.031 0.000 1.357 616 I CB -0.399 37.625 38.000 0.040 0.000 1.051 616 I HN 0.356 nan 8.210 nan 0.000 0.409 617 A N 0.824 123.653 122.820 0.016 0.000 1.908 617 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 617 A C 2.460 180.052 177.584 0.014 0.000 1.181 617 A CA 1.844 53.894 52.037 0.022 0.000 0.627 617 A CB -0.711 18.319 19.000 0.050 0.000 0.818 617 A HN 0.369 nan 8.150 nan 0.000 0.445 618 R N -0.325 120.181 120.500 0.011 0.000 2.091 618 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 618 R C 2.236 178.525 176.300 -0.019 0.000 1.136 618 R CA 1.554 57.657 56.100 0.004 0.000 0.959 618 R CB -0.420 29.885 30.300 0.008 0.000 0.856 618 R HN 0.442 nan 8.270 nan 0.000 0.437 619 A N 0.723 123.514 122.820 -0.049 0.000 1.969 619 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 619 A C 2.093 179.638 177.584 -0.065 0.000 1.169 619 A CA 1.022 53.010 52.037 -0.081 0.000 0.635 619 A CB -0.258 18.645 19.000 -0.161 0.000 0.810 619 A HN 0.361 nan 8.150 nan 0.000 0.445 620 L N -1.217 119.981 121.223 -0.041 0.000 2.446 620 L HA 0.011 4.351 4.340 -0.000 0.000 0.219 620 L C 2.309 179.191 176.870 0.019 0.000 1.116 620 L CA 0.200 55.033 54.840 -0.011 0.000 0.844 620 L CB -0.146 41.914 42.059 0.001 0.000 0.970 620 L HN 0.272 nan 8.230 nan 0.000 0.457 621 V N 0.674 120.597 119.914 0.015 0.000 2.392 621 V HA -0.260 3.860 4.120 -0.000 0.000 0.249 621 V C 1.903 178.006 176.094 0.015 0.000 1.059 621 V CA 1.889 64.206 62.300 0.029 0.000 1.051 621 V CB -0.299 31.536 31.823 0.021 0.000 0.658 621 V HN 0.535 nan 8.190 nan 0.000 0.455 622 N N 0.778 119.475 118.700 -0.005 0.000 2.370 622 N HA -0.025 4.715 4.740 -0.000 0.000 0.198 622 N C 0.609 176.106 175.510 -0.022 0.000 1.156 622 N CA 0.522 53.560 53.050 -0.018 0.000 0.839 622 N CB -0.840 37.629 38.487 -0.030 0.000 0.989 622 N HN 0.732 nan 8.380 nan 0.000 0.468 623 N N 0.623 119.321 118.700 -0.003 0.000 2.708 623 N HA -0.111 4.629 4.740 -0.000 0.000 0.255 623 N C -2.465 173.033 175.510 -0.020 0.000 1.046 623 N CA -0.276 52.776 53.050 0.002 0.000 0.715 623 N CB -0.092 38.392 38.487 -0.006 0.000 0.895 623 N HN 0.198 nan 8.380 nan 0.000 0.545 624 P HA 0.030 nan 4.420 nan 0.000 0.271 624 P C 0.411 177.688 177.300 -0.039 0.000 1.218 624 P CA -0.053 63.011 63.100 -0.060 0.000 0.780 624 P CB 0.968 32.624 31.700 -0.073 0.000 0.901 625 K N 2.158 122.527 120.400 -0.053 0.000 2.296 625 K HA 0.086 4.406 4.320 -0.000 0.000 0.200 625 K C 0.307 176.906 176.600 -0.001 0.000 1.048 625 K CA 0.720 56.999 56.287 -0.013 0.000 0.966 625 K CB -0.037 32.465 32.500 0.003 0.000 0.754 625 K HN 0.379 nan 8.250 nan 0.000 0.466 626 I N 1.820 122.371 120.570 -0.031 0.000 2.465 626 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 626 I C -1.487 174.613 176.117 -0.028 0.000 1.014 626 I CA -1.345 59.947 61.300 -0.014 0.000 1.093 626 I CB 2.142 40.126 38.000 -0.026 0.000 1.267 626 I HN 0.015 nan 8.210 nan 0.000 0.431 627 L N 8.216 129.440 121.223 0.002 0.000 2.356 627 L HA 0.651 4.991 4.340 -0.000 0.000 0.277 627 L C -1.166 175.708 176.870 0.006 0.000 0.996 627 L CA -0.136 54.685 54.840 -0.033 0.000 0.822 627 L CB 1.396 43.447 42.059 -0.014 0.000 1.256 627 L HN 0.400 nan 8.230 nan 0.000 0.413 628 I N 4.946 125.479 120.570 -0.061 0.000 2.406 628 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 628 I C -1.048 175.034 176.117 -0.058 0.000 0.999 628 I CA -0.405 60.906 61.300 0.018 0.000 1.124 628 I CB 1.460 39.468 38.000 0.014 0.000 1.289 628 I HN 0.443 nan 8.210 nan 0.000 0.441 629 F N 3.952 123.917 119.950 0.025 0.000 2.371 629 F HA 0.274 4.801 4.527 -0.000 0.000 0.363 629 F C 0.589 176.413 175.800 0.041 0.000 1.122 629 F CA -0.597 57.422 58.000 0.031 0.000 1.129 629 F CB 0.402 39.418 39.000 0.027 0.000 1.173 629 F HN 0.388 nan 8.300 nan 0.000 0.489 630 D N 2.355 122.854 120.400 0.166 0.000 2.423 630 D HA -0.049 4.591 4.640 -0.000 0.000 0.238 630 D C 0.277 176.670 176.300 0.155 0.000 1.142 630 D CA 0.029 54.113 54.000 0.140 0.000 0.884 630 D CB 0.599 41.462 40.800 0.105 0.000 1.199 630 D HN 0.543 nan 8.370 nan 0.000 0.438 631 E N 0.165 120.447 120.200 0.137 0.000 2.529 631 E HA 0.144 4.494 4.350 -0.000 0.000 0.259 631 E C -0.572 176.096 176.600 0.113 0.000 0.966 631 E CA -0.507 55.977 56.400 0.141 0.000 0.937 631 E CB 0.467 30.260 29.700 0.155 0.000 0.923 631 E HN 0.437 nan 8.360 nan 0.000 0.468 632 A N 4.008 126.882 122.820 0.089 0.000 2.520 632 A HA 0.042 4.362 4.320 -0.000 0.000 0.245 632 A C 0.734 178.275 177.584 -0.071 0.000 1.072 632 A CA 0.219 52.259 52.037 0.004 0.000 0.761 632 A CB 0.514 19.491 19.000 -0.039 0.000 1.004 632 A HN 0.771 nan 8.150 nan 0.000 0.499 633 T N 1.561 116.082 114.554 -0.055 0.000 3.010 633 T HA 0.253 4.603 4.350 -0.000 0.000 0.257 633 T C 0.621 175.271 174.700 -0.084 0.000 1.020 633 T CA 0.898 62.965 62.100 -0.054 0.000 0.938 633 T CB 0.007 68.875 68.868 0.000 0.000 1.049 633 T HN 0.640 nan 8.240 nan 0.000 0.522 634 S N 0.391 116.033 115.700 -0.097 0.000 2.911 634 S HA 0.842 5.312 4.470 -0.000 0.000 0.319 634 S C -1.102 173.439 174.600 -0.097 0.000 1.154 634 S CA -0.870 57.282 58.200 -0.081 0.000 0.857 634 S CB 1.421 64.596 63.200 -0.043 0.000 1.279 634 S HN 0.295 nan 8.310 nan 0.000 0.593 635 A N 0.855 123.637 122.820 -0.063 0.000 2.350 635 A HA 0.826 5.146 4.320 -0.000 0.000 0.324 635 A C -1.175 176.391 177.584 -0.031 0.000 1.118 635 A CA -0.583 51.424 52.037 -0.050 0.000 0.783 635 A CB 0.381 19.358 19.000 -0.037 0.000 1.236 635 A HN 0.618 nan 8.150 nan 0.000 0.457 636 L N 2.301 123.509 121.223 -0.025 0.000 2.334 636 L HA 0.352 4.692 4.340 -0.000 0.000 0.275 636 L C 0.166 177.034 176.870 -0.003 0.000 1.036 636 L CA -1.095 53.734 54.840 -0.018 0.000 0.807 636 L CB 1.374 43.423 42.059 -0.018 0.000 1.231 636 L HN 0.861 nan 8.230 nan 0.000 0.438 637 D N 0.545 120.944 120.400 -0.002 0.000 2.419 637 D HA -0.165 4.475 4.640 -0.000 0.000 0.236 637 D C 0.751 177.090 176.300 0.066 0.000 1.165 637 D CA -0.116 53.902 54.000 0.030 0.000 0.882 637 D CB 1.063 41.869 40.800 0.009 0.000 1.201 637 D HN 0.621 nan 8.370 nan 0.000 0.443 638 Y N 0.782 121.075 120.300 -0.013 0.000 2.151 638 Y HA -0.251 4.299 4.550 -0.000 0.000 0.284 638 Y C 2.379 178.295 175.900 0.028 0.000 1.166 638 Y CA 2.144 60.246 58.100 0.004 0.000 1.163 638 Y CB 0.046 38.496 38.460 -0.017 0.000 0.974 638 Y HN 0.547 nan 8.280 nan 0.000 0.511 639 E N -0.686 119.631 120.200 0.194 0.000 2.077 639 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 639 E C 2.305 178.931 176.600 0.044 0.000 0.989 639 E CA 1.421 57.893 56.400 0.120 0.000 0.800 639 E CB -0.124 29.629 29.700 0.089 0.000 0.746 639 E HN 0.462 nan 8.360 nan 0.000 0.452 640 S N 0.513 116.216 115.700 0.005 0.000 2.355 640 S HA -0.120 4.350 4.470 -0.000 0.000 0.222 640 S C 1.706 176.295 174.600 -0.018 0.000 1.031 640 S CA 0.756 58.952 58.200 -0.008 0.000 0.993 640 S CB -0.115 63.066 63.200 -0.031 0.000 0.859 640 S HN 0.265 nan 8.310 nan 0.000 0.453 641 E N 0.637 120.804 120.200 -0.055 0.000 2.077 641 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 641 E C 1.976 178.500 176.600 -0.126 0.000 0.989 641 E CA 0.882 57.228 56.400 -0.090 0.000 0.800 641 E CB -0.467 29.164 29.700 -0.116 0.000 0.746 641 E HN 0.608 nan 8.360 nan 0.000 0.452 642 H N 0.969 119.858 119.070 -0.302 0.000 2.319 642 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 642 H C 2.169 177.426 175.328 -0.118 0.000 1.092 642 H CA 1.570 57.444 56.048 -0.290 0.000 1.302 642 H CB 0.116 29.626 29.762 -0.419 0.000 1.373 642 H HN -0.044 nan 8.280 nan 0.000 0.497 643 V N 1.245 121.161 119.914 0.004 0.000 2.295 643 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 643 V C 2.884 178.955 176.094 -0.037 0.000 1.049 643 V CA 1.769 64.075 62.300 0.011 0.000 1.024 643 V CB -0.490 31.384 31.823 0.085 0.000 0.648 643 V HN 0.337 nan 8.190 nan 0.000 0.447 644 I N -0.911 119.643 120.570 -0.027 0.000 2.179 644 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 644 I C 2.522 178.605 176.117 -0.057 0.000 1.088 644 I CA 1.359 62.651 61.300 -0.015 0.000 1.357 644 I CB -0.370 37.637 38.000 0.012 0.000 1.051 644 I HN 0.249 nan 8.210 nan 0.000 0.409 645 M N -0.054 119.481 119.600 -0.109 0.000 2.159 645 M HA -0.182 4.298 4.480 -0.000 0.000 0.263 645 M C 2.347 178.584 176.300 -0.105 0.000 1.063 645 M CA 1.636 56.864 55.300 -0.120 0.000 1.110 645 M CB -1.296 31.215 32.600 -0.149 0.000 1.374 645 M HN 0.050 nan 8.290 nan 0.000 0.411 646 R N 0.248 120.646 120.500 -0.169 0.000 2.120 646 R HA -0.009 4.331 4.340 -0.000 0.000 0.234 646 R C 1.575 177.896 176.300 0.034 0.000 1.123 646 R CA 1.142 57.179 56.100 -0.104 0.000 0.975 646 R CB -0.337 29.847 30.300 -0.194 0.000 0.866 646 R HN 0.539 nan 8.270 nan 0.000 0.446 647 N N -1.022 117.665 118.700 -0.021 0.000 2.280 647 N HA -0.003 4.737 4.740 -0.000 0.000 0.192 647 N C 0.905 176.363 175.510 -0.087 0.000 1.109 647 N CA -0.194 52.814 53.050 -0.070 0.000 0.855 647 N CB 0.243 38.697 38.487 -0.055 0.000 0.974 647 N HN 0.082 nan 8.380 nan 0.000 0.482 648 M N 1.291 120.890 119.600 -0.002 0.000 2.108 648 M HA -0.184 4.296 4.480 -0.000 0.000 0.261 648 M C 2.195 178.508 176.300 0.022 0.000 1.066 648 M CA 1.642 56.946 55.300 0.006 0.000 1.107 648 M CB -1.297 31.289 32.600 -0.023 0.000 1.356 648 M HN 0.381 nan 8.290 nan 0.000 0.406 649 H N -0.586 118.472 119.070 -0.020 0.000 2.421 649 H HA -0.070 4.486 4.556 -0.000 0.000 0.298 649 H C 1.596 176.929 175.328 0.008 0.000 1.087 649 H CA 1.306 57.350 56.048 -0.006 0.000 1.330 649 H CB -0.623 29.131 29.762 -0.013 0.000 1.388 649 H HN 0.370 nan 8.280 nan 0.000 0.526 650 K N 0.456 120.497 120.400 -0.597 0.000 2.076 650 K HA 0.064 4.384 4.320 -0.000 0.000 0.204 650 K C 2.560 179.074 176.600 -0.143 0.000 1.051 650 K CA 1.035 57.106 56.287 -0.361 0.000 0.949 650 K CB 0.185 32.442 32.500 -0.406 0.000 0.726 650 K HN 0.203 nan 8.250 nan 0.000 0.443 651 I N 0.868 121.382 120.570 -0.094 0.000 2.226 651 I HA -0.337 3.833 4.170 -0.000 0.000 0.245 651 I C 2.081 178.230 176.117 0.053 0.000 1.100 651 I CA 1.047 62.350 61.300 0.006 0.000 1.374 651 I CB -0.216 37.837 38.000 0.089 0.000 1.057 651 I HN 0.224 nan 8.210 nan 0.000 0.413 652 C N -0.056 119.279 119.300 0.059 0.000 2.563 652 C HA 0.036 4.496 4.460 -0.000 0.000 0.268 652 C C 1.442 176.471 174.990 0.064 0.000 1.365 652 C CA -0.670 58.400 59.018 0.086 0.000 1.754 652 C CB -1.077 26.717 27.740 0.090 0.000 1.932 652 C HN 0.267 nan 8.230 nan 0.000 0.536 653 K N 1.054 121.480 120.400 0.044 0.000 2.491 653 K HA 0.256 4.576 4.320 -0.000 0.000 0.279 653 K C 1.246 177.876 176.600 0.051 0.000 1.026 653 K CA 1.210 57.526 56.287 0.047 0.000 1.070 653 K CB -0.180 32.341 32.500 0.034 0.000 0.887 653 K HN 0.520 nan 8.250 nan 0.000 0.481 654 G N 3.479 112.310 108.800 0.051 0.000 2.162 654 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 654 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 654 G C -0.244 174.686 174.900 0.050 0.000 0.976 654 G CA 0.575 45.704 45.100 0.048 0.000 0.655 654 G HN 0.644 nan 8.290 nan 0.000 0.533 655 R N -0.505 120.029 120.500 0.056 0.000 2.854 655 R HA 0.642 4.982 4.340 -0.000 0.000 0.271 655 R C -0.672 175.669 176.300 0.067 0.000 0.996 655 R CA -0.635 55.499 56.100 0.057 0.000 0.961 655 R CB 1.281 31.614 30.300 0.055 0.000 1.182 655 R HN 0.088 nan 8.270 nan 0.000 0.479 656 T N 1.562 116.157 114.554 0.068 0.000 2.806 656 T HA 0.345 4.695 4.350 -0.000 0.000 0.290 656 T C -0.438 174.307 174.700 0.076 0.000 0.966 656 T CA -0.376 61.768 62.100 0.073 0.000 1.060 656 T CB 0.969 69.884 68.868 0.078 0.000 0.927 656 T HN 0.142 nan 8.240 nan 0.000 0.485 657 V N 5.103 125.069 119.914 0.086 0.000 2.531 657 V HA 0.515 4.635 4.120 -0.000 0.000 0.301 657 V C -0.341 175.819 176.094 0.111 0.000 1.034 657 V CA -0.831 61.544 62.300 0.125 0.000 0.865 657 V CB 1.730 33.650 31.823 0.161 0.000 0.995 657 V HN 0.791 nan 8.190 nan 0.000 0.424 658 I N 5.583 126.234 120.570 0.135 0.000 2.389 658 I HA 0.515 4.685 4.170 -0.000 0.000 0.288 658 I C -0.723 175.501 176.117 0.177 0.000 0.999 658 I CA -0.325 61.041 61.300 0.109 0.000 1.129 658 I CB 1.816 39.858 38.000 0.070 0.000 1.288 658 I HN 0.450 nan 8.210 nan 0.000 0.444 659 I N 6.968 127.606 120.570 0.113 0.000 2.355 659 I HA 0.314 4.484 4.170 -0.000 0.000 0.288 659 I C -0.389 175.776 176.117 0.080 0.000 0.999 659 I CA -0.657 60.702 61.300 0.099 0.000 1.163 659 I CB 1.291 39.249 38.000 -0.070 0.000 1.316 659 I HN 0.299 nan 8.210 nan 0.000 0.454 660 I N 5.943 126.582 120.570 0.116 0.000 2.322 660 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 660 I C 0.672 176.845 176.117 0.094 0.000 1.060 660 I CA -0.131 61.226 61.300 0.094 0.000 1.309 660 I CB 0.579 38.642 38.000 0.105 0.000 1.415 660 I HN 0.528 nan 8.210 nan 0.000 0.492 661 A N 6.199 129.065 122.820 0.076 0.000 2.271 661 A HA 0.293 4.613 4.320 -0.000 0.000 0.317 661 A C 1.065 178.705 177.584 0.093 0.000 1.245 661 A CA -0.476 51.608 52.037 0.078 0.000 0.857 661 A CB 0.436 19.470 19.000 0.055 0.000 1.175 661 A HN 0.802 nan 8.150 nan 0.000 0.512 662 H N 2.316 121.400 119.070 0.023 0.000 2.326 662 H HA 0.037 4.593 4.556 -0.000 0.000 0.301 662 H C -0.017 175.314 175.328 0.004 0.000 1.081 662 H CA 1.434 57.492 56.048 0.017 0.000 1.334 662 H CB 0.345 30.116 29.762 0.015 0.000 1.385 662 H HN 0.632 nan 8.280 nan 0.000 0.504 663 R N 0.716 121.292 120.500 0.126 0.000 2.393 663 R HA 0.199 4.539 4.340 -0.000 0.000 0.310 663 R C 1.436 177.757 176.300 0.034 0.000 0.968 663 R CA -0.295 55.837 56.100 0.054 0.000 0.867 663 R CB 1.257 31.599 30.300 0.069 0.000 1.124 663 R HN 0.140 nan 8.270 nan 0.000 0.450 664 L N 0.888 122.119 121.223 0.013 0.000 2.127 664 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 664 L C 2.018 178.938 176.870 0.083 0.000 1.089 664 L CA 1.725 56.603 54.840 0.063 0.000 0.757 664 L CB -0.684 41.391 42.059 0.027 0.000 0.899 664 L HN 0.783 nan 8.230 nan 0.000 0.434 665 S N -0.997 114.732 115.700 0.048 0.000 2.402 665 S HA -0.243 4.226 4.470 -0.000 0.000 0.233 665 S C 1.905 176.502 174.600 -0.004 0.000 1.030 665 S CA 1.924 60.139 58.200 0.025 0.000 1.003 665 S CB -0.957 62.247 63.200 0.006 0.000 0.813 665 S HN 0.390 nan 8.310 nan 0.000 0.477 666 T N 1.834 116.387 114.554 -0.001 0.000 2.778 666 T HA -0.056 4.294 4.350 -0.000 0.000 0.269 666 T C 1.476 176.150 174.700 -0.044 0.000 1.050 666 T CA 1.709 63.791 62.100 -0.029 0.000 1.137 666 T CB -0.464 68.391 68.868 -0.021 0.000 0.860 666 T HN 0.728 nan 8.240 nan 0.000 0.468 667 V N -1.303 118.605 119.914 -0.008 0.000 3.085 667 V HA 0.469 4.589 4.120 -0.000 0.000 0.345 667 V C 1.562 177.656 176.094 0.000 0.000 1.397 667 V CA -0.522 61.773 62.300 -0.009 0.000 1.165 667 V CB -0.023 31.811 31.823 0.018 0.000 1.153 667 V HN 0.186 nan 8.190 nan 0.000 0.495 668 K N 2.068 122.442 120.400 -0.043 0.000 2.074 668 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 668 K C 1.275 177.801 176.600 -0.123 0.000 1.048 668 K CA 2.520 58.706 56.287 -0.169 0.000 0.926 668 K CB -0.091 32.231 32.500 -0.296 0.000 0.713 668 K HN 0.718 nan 8.250 nan 0.000 0.444 669 N N -0.078 118.573 118.700 -0.081 0.000 2.268 669 N HA 0.130 4.870 4.740 -0.000 0.000 0.204 669 N C -0.627 174.864 175.510 -0.032 0.000 1.124 669 N CA -0.324 52.694 53.050 -0.053 0.000 0.838 669 N CB 0.864 39.318 38.487 -0.055 0.000 0.994 669 N HN 0.178 nan 8.380 nan 0.000 0.489 670 A N 0.526 123.330 122.820 -0.026 0.000 2.466 670 A HA 0.019 4.339 4.320 -0.000 0.000 0.238 670 A C 0.868 178.446 177.584 -0.011 0.000 1.074 670 A CA -0.149 51.878 52.037 -0.017 0.000 0.774 670 A CB 0.372 19.365 19.000 -0.012 0.000 1.015 670 A HN 0.171 nan 8.150 nan 0.000 0.498 671 D N 0.380 120.776 120.400 -0.006 0.000 2.123 671 D HA -0.072 4.568 4.640 -0.000 0.000 0.196 671 D C 0.528 176.819 176.300 -0.015 0.000 0.992 671 D CA 1.532 55.529 54.000 -0.005 0.000 0.833 671 D CB 0.088 40.892 40.800 0.006 0.000 0.954 671 D HN 0.560 nan 8.370 nan 0.000 0.455 672 R N -0.793 119.695 120.500 -0.020 0.000 2.668 672 R HA 0.581 4.921 4.340 -0.000 0.000 0.272 672 R C -0.888 175.387 176.300 -0.041 0.000 1.019 672 R CA -0.579 55.497 56.100 -0.040 0.000 0.894 672 R CB 2.334 32.611 30.300 -0.040 0.000 1.228 672 R HN -0.144 nan 8.270 nan 0.000 0.460 673 I N 2.995 123.523 120.570 -0.070 0.000 2.441 673 I HA 0.402 4.572 4.170 -0.000 0.000 0.295 673 I C -0.494 175.587 176.117 -0.060 0.000 0.994 673 I CA -0.928 60.341 61.300 -0.053 0.000 1.144 673 I CB 1.596 39.553 38.000 -0.072 0.000 1.314 673 I HN 0.278 nan 8.210 nan 0.000 0.445 674 I N 6.734 127.288 120.570 -0.026 0.000 2.354 674 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 674 I C -0.105 176.019 176.117 0.012 0.000 0.989 674 I CA -0.834 60.448 61.300 -0.029 0.000 1.188 674 I CB 1.552 39.520 38.000 -0.053 0.000 1.342 674 I HN 0.120 nan 8.210 nan 0.000 0.457 675 V N 7.231 127.158 119.914 0.023 0.000 2.347 675 V HA 0.459 4.579 4.120 -0.000 0.000 0.280 675 V C 0.300 176.416 176.094 0.037 0.000 1.021 675 V CA -0.514 61.826 62.300 0.067 0.000 0.847 675 V CB 1.387 33.278 31.823 0.113 0.000 0.990 675 V HN 0.625 nan 8.190 nan 0.000 0.444 676 M N 4.070 123.692 119.600 0.037 0.000 2.404 676 M HA 0.663 5.143 4.480 -0.000 0.000 0.338 676 M C -0.561 175.760 176.300 0.034 0.000 1.150 676 M CA -0.435 54.879 55.300 0.024 0.000 1.016 676 M CB 1.983 34.592 32.600 0.014 0.000 1.672 676 M HN 0.703 nan 8.290 nan 0.000 0.448 677 E N 2.124 122.341 120.200 0.029 0.000 2.307 677 E HA 0.285 4.635 4.350 -0.000 0.000 0.280 677 E C -1.306 175.310 176.600 0.026 0.000 0.900 677 E CA -0.484 55.934 56.400 0.030 0.000 0.790 677 E CB 1.017 30.734 29.700 0.028 0.000 1.261 677 E HN 0.524 nan 8.360 nan 0.000 0.405 678 K N 3.485 123.903 120.400 0.030 0.000 3.077 678 K HA -0.244 4.076 4.320 -0.000 0.000 0.264 678 K C 0.656 177.277 176.600 0.035 0.000 1.008 678 K CA 0.830 57.135 56.287 0.030 0.000 0.740 678 K CB -1.765 30.748 32.500 0.021 0.000 1.273 678 K HN 1.136 nan 8.250 nan 0.000 0.477 679 G N -0.349 108.476 108.800 0.042 0.000 2.159 679 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.256 679 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.256 679 G C -0.141 174.780 174.900 0.036 0.000 0.977 679 G CA 0.821 45.950 45.100 0.049 0.000 0.652 679 G HN 0.335 nan 8.290 nan 0.000 0.531 680 K N -0.242 120.172 120.400 0.024 0.000 2.259 680 K HA 0.617 4.937 4.320 -0.000 0.000 0.249 680 K C 0.058 176.659 176.600 0.002 0.000 0.942 680 K CA -1.071 55.224 56.287 0.013 0.000 0.816 680 K CB 2.055 34.563 32.500 0.013 0.000 1.155 680 K HN 0.145 nan 8.250 nan 0.000 0.428 681 I N 3.177 123.740 120.570 -0.012 0.000 2.421 681 I HA -0.069 4.101 4.170 -0.000 0.000 0.291 681 I C 1.496 177.608 176.117 -0.009 0.000 1.089 681 I CA -0.137 61.151 61.300 -0.020 0.000 1.354 681 I CB 0.636 38.609 38.000 -0.045 0.000 1.413 681 I HN 0.498 nan 8.210 nan 0.000 0.513 682 V N 1.873 121.788 119.914 0.002 0.000 3.125 682 V HA 0.291 4.411 4.120 -0.000 0.000 0.249 682 V C 0.587 176.682 176.094 0.002 0.000 1.113 682 V CA 0.590 62.894 62.300 0.006 0.000 1.106 682 V CB -0.393 31.440 31.823 0.017 0.000 0.768 682 V HN 0.730 nan 8.190 nan 0.000 0.468 683 E N 0.567 120.768 120.200 0.001 0.000 2.390 683 E HA 0.665 5.015 4.350 -0.000 0.000 0.277 683 E C -1.464 175.115 176.600 -0.035 0.000 0.939 683 E CA -0.681 55.712 56.400 -0.012 0.000 0.769 683 E CB 2.093 31.799 29.700 0.009 0.000 1.251 683 E HN 0.608 nan 8.360 nan 0.000 0.450 684 Q N 0.610 120.373 119.800 -0.061 0.000 2.386 684 Q HA 0.768 5.108 4.340 -0.000 0.000 0.274 684 Q C -0.626 175.313 176.000 -0.103 0.000 1.011 684 Q CA -1.158 54.596 55.803 -0.081 0.000 0.867 684 Q CB 2.598 31.298 28.738 -0.064 0.000 1.409 684 Q HN 0.710 nan 8.270 nan 0.000 0.395 685 G N 1.268 109.992 108.800 -0.126 0.000 2.341 685 G HA2 0.139 4.099 3.960 -0.000 0.000 0.293 685 G HA3 0.139 4.099 3.960 -0.000 0.000 0.293 685 G C -1.638 173.174 174.900 -0.147 0.000 1.298 685 G CA -1.108 43.917 45.100 -0.124 0.000 0.868 685 G HN 0.477 nan 8.290 nan 0.000 0.540 686 K N -0.600 119.729 120.400 -0.118 0.000 2.258 686 K HA 0.228 4.548 4.320 -0.000 0.000 0.264 686 K C 1.306 177.809 176.600 -0.163 0.000 1.007 686 K CA 0.017 56.245 56.287 -0.098 0.000 0.941 686 K CB 1.011 33.479 32.500 -0.053 0.000 0.966 686 K HN 0.737 nan 8.250 nan 0.000 0.480 687 H N 2.544 121.481 119.070 -0.222 0.000 2.292 687 H HA -0.254 4.302 4.556 -0.000 0.000 0.292 687 H C 1.924 177.130 175.328 -0.204 0.000 1.100 687 H CA 2.450 58.344 56.048 -0.256 0.000 1.238 687 H CB 0.261 29.980 29.762 -0.072 0.000 1.355 687 H HN 0.565 nan 8.280 nan 0.000 0.484 688 K N -0.206 120.079 120.400 -0.191 0.000 2.097 688 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 688 K C 2.185 178.659 176.600 -0.210 0.000 1.049 688 K CA 1.761 57.916 56.287 -0.219 0.000 0.933 688 K CB -0.054 32.409 32.500 -0.062 0.000 0.717 688 K HN 0.302 nan 8.250 nan 0.000 0.442 689 E N 0.941 121.037 120.200 -0.174 0.000 2.106 689 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 689 E C 1.969 178.460 176.600 -0.182 0.000 0.984 689 E CA 0.864 57.175 56.400 -0.148 0.000 0.806 689 E CB -0.102 29.529 29.700 -0.115 0.000 0.750 689 E HN 0.321 nan 8.360 nan 0.000 0.458 690 L N -0.206 120.843 121.223 -0.290 0.000 2.093 690 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 690 L C 2.236 179.019 176.870 -0.146 0.000 1.085 690 L CA 0.746 55.405 54.840 -0.302 0.000 0.755 690 L CB -0.288 41.339 42.059 -0.720 0.000 0.904 690 L HN 0.191 nan 8.230 nan 0.000 0.435 691 L N -1.224 119.877 121.223 -0.203 0.000 2.376 691 L HA -0.096 4.244 4.340 -0.000 0.000 0.219 691 L C 2.352 179.161 176.870 -0.102 0.000 1.133 691 L CA 0.465 55.216 54.840 -0.147 0.000 0.816 691 L CB -0.243 41.609 42.059 -0.346 0.000 0.933 691 L HN 0.170 nan 8.230 nan 0.000 0.449 692 S N -1.106 114.531 115.700 -0.105 0.000 2.489 692 S HA -0.022 4.448 4.470 -0.000 0.000 0.228 692 S C 0.645 175.221 174.600 -0.041 0.000 0.995 692 S CA 0.327 58.487 58.200 -0.067 0.000 0.934 692 S CB -0.117 63.042 63.200 -0.069 0.000 0.771 692 S HN 0.370 nan 8.310 nan 0.000 0.522 693 E N 1.888 122.066 120.200 -0.036 0.000 2.129 693 E HA 0.090 4.440 4.350 -0.000 0.000 0.283 693 E C -1.784 174.818 176.600 0.003 0.000 1.080 693 E CA -1.905 54.485 56.400 -0.016 0.000 0.867 693 E CB 0.877 30.570 29.700 -0.012 0.000 1.056 693 E HN 0.075 nan 8.360 nan 0.000 0.404 694 P HA -0.208 nan 4.420 nan 0.000 0.216 694 P C 0.215 177.531 177.300 0.027 0.000 1.167 694 P CA 1.385 64.492 63.100 0.012 0.000 0.914 694 P CB 0.284 31.988 31.700 0.007 0.000 0.793 695 E N -0.861 119.353 120.200 0.023 0.000 2.405 695 E HA 0.110 4.460 4.350 -0.000 0.000 0.214 695 E C -0.133 176.491 176.600 0.040 0.000 1.101 695 E CA -0.201 56.216 56.400 0.029 0.000 1.254 695 E CB -0.682 29.023 29.700 0.008 0.000 1.240 695 E HN 0.198 nan 8.360 nan 0.000 0.439 696 S N -0.406 115.331 115.700 0.061 0.000 2.576 696 S HA 0.036 4.506 4.470 -0.000 0.000 0.276 696 S C 1.218 175.893 174.600 0.125 0.000 1.339 696 S CA -0.668 57.583 58.200 0.083 0.000 1.039 696 S CB 1.053 64.312 63.200 0.097 0.000 0.902 696 S HN 0.255 nan 8.310 nan 0.000 0.516 697 L N 2.455 123.749 121.223 0.118 0.000 2.042 697 L HA -0.046 4.294 4.340 -0.000 0.000 0.210 697 L C 2.056 179.048 176.870 0.202 0.000 1.076 697 L CA 1.901 56.830 54.840 0.149 0.000 0.749 697 L CB -1.465 40.660 42.059 0.110 0.000 0.893 697 L HN 0.917 nan 8.230 nan 0.000 0.432 698 Y N -0.107 120.238 120.300 0.074 0.000 2.114 698 Y HA -0.315 4.235 4.550 -0.000 0.000 0.282 698 Y C 2.696 178.657 175.900 0.103 0.000 1.165 698 Y CA 2.163 60.305 58.100 0.070 0.000 1.148 698 Y CB -0.502 37.966 38.460 0.013 0.000 0.972 698 Y HN 0.269 nan 8.280 nan 0.000 0.504 699 S N -0.682 115.124 115.700 0.177 0.000 2.370 699 S HA -0.281 4.189 4.470 -0.000 0.000 0.226 699 S C 1.727 176.413 174.600 0.143 0.000 1.033 699 S CA 1.608 59.886 58.200 0.130 0.000 1.011 699 S CB -0.887 62.390 63.200 0.128 0.000 0.852 699 S HN 0.695 nan 8.310 nan 0.000 0.457 700 Y N 1.713 122.030 120.300 0.029 0.000 2.181 700 Y HA -0.097 4.453 4.550 -0.000 0.000 0.288 700 Y C 1.869 177.755 175.900 -0.022 0.000 1.146 700 Y CA 1.080 59.186 58.100 0.010 0.000 1.164 700 Y CB -0.417 38.047 38.460 0.007 0.000 0.982 700 Y HN 0.092 nan 8.280 nan 0.000 0.515 701 L N -0.589 120.601 121.223 -0.056 0.000 2.093 701 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 701 L C 2.262 178.999 176.870 -0.222 0.000 1.085 701 L CA 1.724 56.458 54.840 -0.177 0.000 0.755 701 L CB -1.783 40.210 42.059 -0.111 0.000 0.904 701 L HN 0.431 nan 8.230 nan 0.000 0.435 702 Y N 0.323 120.410 120.300 -0.355 0.000 2.145 702 Y HA -0.316 4.234 4.550 -0.000 0.000 0.286 702 Y C 2.693 178.475 175.900 -0.197 0.000 1.145 702 Y CA 1.843 59.763 58.100 -0.301 0.000 1.148 702 Y CB 0.005 38.276 38.460 -0.315 0.000 0.981 702 Y HN 0.262 nan 8.280 nan 0.000 0.507 703 Q N 0.038 119.741 119.800 -0.162 0.000 2.050 703 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 703 Q C 2.339 178.160 176.000 -0.298 0.000 0.980 703 Q CA 1.978 57.649 55.803 -0.219 0.000 0.840 703 Q CB -0.276 28.390 28.738 -0.121 0.000 0.898 703 Q HN 0.534 nan 8.270 nan 0.000 0.424 704 L N 0.379 121.376 121.223 -0.377 0.000 2.079 704 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 704 L C 2.062 178.782 176.870 -0.250 0.000 1.081 704 L CA 1.307 55.937 54.840 -0.351 0.000 0.752 704 L CB -0.283 41.512 42.059 -0.440 0.000 0.896 704 L HN 0.343 nan 8.230 nan 0.000 0.433 705 Q N -1.246 118.398 119.800 -0.260 0.000 2.392 705 Q HA 0.049 4.389 4.340 -0.000 0.000 0.203 705 Q C 0.980 176.845 176.000 -0.225 0.000 0.917 705 Q CA -0.197 55.481 55.803 -0.207 0.000 0.939 705 Q CB 0.590 29.220 28.738 -0.179 0.000 1.063 705 Q HN 0.255 nan 8.270 nan 0.000 0.516 706 S N 0.710 116.231 115.700 -0.299 0.000 2.589 706 S HA -0.013 4.457 4.470 -0.000 0.000 0.265 706 S C -0.064 174.431 174.600 -0.174 0.000 1.342 706 S CA -0.542 57.480 58.200 -0.297 0.000 1.005 706 S CB 0.695 63.673 63.200 -0.370 0.000 0.909 706 S HN 0.227 nan 8.310 nan 0.000 0.555 707 D N 0.000 120.319 120.400 -0.135 0.000 6.856 707 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 707 D CA 0.000 53.949 54.000 -0.085 0.000 0.868 707 D CB 0.000 40.764 40.800 -0.061 0.000 0.688 707 D HN 0.000 nan 8.370 nan 0.000 0.683