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 2wd6_1_A DATA FIRST_RESID 462 DATA SEQUENCE YKKEFAAYTA ALAEAESKKK QDGYLSEPRS QSLNFKSEPN AIRTIDSSVH DATA SEQUENCE QYGQQELDAL VKSWGISPTN PDRKKSRAYS YFNAINSNNT YAKLVLEKDK DATA SEQUENCE PVDVTYTGLK NSSFNGKKIS KVVYTYTLKE TGFNDGTKMT MFASSDPTVT DATA SEQUENCE AWYNDYFTST NINVKVKFYD EEGQLMNLTG GLVNFSSLNR GNGSGAIDKD DATA SEQUENCE AIESVRNFNG RYIPISGSSI KIHENNSAYA DSSNAEKSLG ARWNTSEWDT DATA SEQUENCE TSSPNNWYGA IVGEITQSEI SFNMASSKSG NIWFAFNSNI NAIGVPTKPV DATA SEQUENCE AP 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 462 Y HA 0.000 nan 4.550 nan 0.000 0.201 462 Y C 0.000 175.943 175.900 0.072 0.000 1.272 462 Y CA 0.000 58.118 58.100 0.030 0.000 1.940 462 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 463 K N 1.684 122.071 120.400 -0.022 0.000 2.280 463 K HA -0.120 4.200 4.320 -0.000 0.000 0.202 463 K C 1.497 178.073 176.600 -0.040 0.000 1.047 463 K CA 1.817 58.060 56.287 -0.074 0.000 0.942 463 K CB 0.016 32.549 32.500 0.054 0.000 0.739 463 K HN 0.523 nan 8.250 nan 0.000 0.457 464 K N 0.465 120.850 120.400 -0.024 0.000 2.262 464 K HA 0.023 4.343 4.320 -0.000 0.000 0.200 464 K C 1.550 178.136 176.600 -0.023 0.000 1.049 464 K CA 0.976 57.258 56.287 -0.008 0.000 0.979 464 K CB 0.062 32.566 32.500 0.007 0.000 0.773 464 K HN 0.006 nan 8.250 nan 0.000 0.474 465 E N -0.227 119.942 120.200 -0.052 0.000 2.107 465 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 465 E C 1.459 178.033 176.600 -0.044 0.000 0.982 465 E CA 0.849 57.223 56.400 -0.044 0.000 0.809 465 E CB -0.179 29.500 29.700 -0.034 0.000 0.756 465 E HN 0.332 nan 8.360 nan 0.000 0.459 466 F N 1.469 121.235 119.950 -0.306 0.000 2.113 466 F HA -0.151 4.376 4.527 -0.000 0.000 0.297 466 F C 2.171 177.972 175.800 0.003 0.000 1.103 466 F CA 1.334 59.213 58.000 -0.203 0.000 1.248 466 F CB -0.401 38.319 39.000 -0.466 0.000 0.999 466 F HN -0.044 nan 8.300 nan 0.000 0.475 467 A N 0.561 123.386 122.820 0.009 0.000 1.873 467 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 467 A C 2.426 179.942 177.584 -0.113 0.000 1.193 467 A CA 2.459 54.465 52.037 -0.051 0.000 0.629 467 A CB -1.690 17.311 19.000 0.002 0.000 0.826 467 A HN 0.518 nan 8.150 nan 0.000 0.447 468 A N -1.535 121.246 122.820 -0.064 0.000 1.930 468 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 468 A C 2.166 179.707 177.584 -0.071 0.000 1.175 468 A CA 1.688 53.693 52.037 -0.054 0.000 0.627 468 A CB -0.806 18.183 19.000 -0.018 0.000 0.815 468 A HN 0.978 nan 8.150 nan 0.000 0.443 469 Y N 0.636 120.808 120.300 -0.214 0.000 2.263 469 Y HA -0.115 4.435 4.550 -0.000 0.000 0.292 469 Y C 2.348 178.077 175.900 -0.286 0.000 1.130 469 Y CA 2.070 60.035 58.100 -0.225 0.000 1.179 469 Y CB -0.770 37.559 38.460 -0.218 0.000 0.998 469 Y HN 0.208 nan 8.280 nan 0.000 0.532 470 T N 1.124 115.248 114.554 -0.716 0.000 2.708 470 T HA -0.196 4.154 4.350 -0.000 0.000 0.266 470 T C 2.125 176.568 174.700 -0.429 0.000 1.037 470 T CA 1.741 63.405 62.100 -0.726 0.000 1.146 470 T CB -0.740 67.781 68.868 -0.579 0.000 0.865 470 T HN 0.550 nan 8.240 nan 0.000 0.435 471 A N 1.203 123.854 122.820 -0.282 0.000 1.930 471 A HA 0.230 4.550 4.320 -0.000 0.000 0.217 471 A C 2.593 180.079 177.584 -0.164 0.000 1.175 471 A CA 1.692 53.621 52.037 -0.179 0.000 0.627 471 A CB -0.947 17.982 19.000 -0.118 0.000 0.815 471 A HN 0.501 nan 8.150 nan 0.000 0.443 472 A N -0.382 122.333 122.820 -0.175 0.000 1.969 472 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 472 A C 2.119 179.612 177.584 -0.152 0.000 1.169 472 A CA 1.292 53.254 52.037 -0.126 0.000 0.635 472 A CB -0.494 18.456 19.000 -0.083 0.000 0.810 472 A HN 0.463 nan 8.150 nan 0.000 0.445 473 L N -0.881 120.176 121.223 -0.275 0.000 2.093 473 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 473 L C 3.089 179.855 176.870 -0.174 0.000 1.085 473 L CA 0.930 55.620 54.840 -0.250 0.000 0.755 473 L CB -0.488 41.332 42.059 -0.398 0.000 0.904 473 L HN 0.437 nan 8.230 nan 0.000 0.435 474 A N -0.155 122.556 122.820 -0.181 0.000 1.902 474 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 474 A C 2.255 179.772 177.584 -0.111 0.000 1.181 474 A CA 2.010 53.968 52.037 -0.133 0.000 0.623 474 A CB -0.490 18.434 19.000 -0.126 0.000 0.818 474 A HN 0.480 nan 8.150 nan 0.000 0.443 475 E N -0.281 119.857 120.200 -0.103 0.000 2.072 475 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 475 E C 2.128 178.668 176.600 -0.101 0.000 0.985 475 E CA 0.902 57.247 56.400 -0.092 0.000 0.801 475 E CB -0.264 29.402 29.700 -0.057 0.000 0.750 475 E HN 0.521 nan 8.360 nan 0.000 0.452 476 A N 1.051 123.849 122.820 -0.038 0.000 1.940 476 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 476 A C 2.035 179.579 177.584 -0.067 0.000 1.176 476 A CA 1.918 53.966 52.037 0.018 0.000 0.631 476 A CB -0.623 18.412 19.000 0.058 0.000 0.814 476 A HN 0.356 nan 8.150 nan 0.000 0.446 477 E N 0.957 121.107 120.200 -0.083 0.000 2.051 477 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 477 E C 2.166 178.698 176.600 -0.112 0.000 0.991 477 E CA 2.172 58.521 56.400 -0.085 0.000 0.799 477 E CB -0.402 29.251 29.700 -0.079 0.000 0.748 477 E HN 0.642 nan 8.360 nan 0.000 0.449 478 S N -0.579 115.041 115.700 -0.134 0.000 2.461 478 S HA -0.007 4.463 4.470 -0.000 0.000 0.228 478 S C 1.406 175.879 174.600 -0.212 0.000 1.005 478 S CA 0.596 58.709 58.200 -0.145 0.000 0.942 478 S CB -0.108 63.020 63.200 -0.121 0.000 0.776 478 S HN 0.201 nan 8.310 nan 0.000 0.514 479 K N 1.413 121.612 120.400 -0.335 0.000 2.437 479 K HA 0.181 4.501 4.320 -0.000 0.000 0.205 479 K C 1.488 177.776 176.600 -0.521 0.000 1.026 479 K CA -0.053 55.895 56.287 -0.564 0.000 1.153 479 K CB 0.243 32.099 32.500 -1.075 0.000 0.863 479 K HN 0.600 nan 8.250 nan 0.000 0.502 480 K N 0.908 121.159 120.400 -0.248 0.000 2.280 480 K HA -0.111 4.209 4.320 -0.000 0.000 0.202 480 K C 1.282 177.842 176.600 -0.066 0.000 1.047 480 K CA 1.169 57.399 56.287 -0.096 0.000 0.942 480 K CB 0.031 32.500 32.500 -0.050 0.000 0.739 480 K HN -0.039 nan 8.250 nan 0.000 0.457 481 K N 0.899 121.238 120.400 -0.101 0.000 2.444 481 K HA 0.065 4.385 4.320 -0.000 0.000 0.193 481 K C 0.105 176.661 176.600 -0.073 0.000 1.024 481 K CA 0.040 56.286 56.287 -0.069 0.000 1.077 481 K CB 0.324 32.786 32.500 -0.063 0.000 0.833 481 K HN 0.296 nan 8.250 nan 0.000 0.517 482 Q N 1.376 121.109 119.800 -0.111 0.000 2.293 482 Q HA 0.041 4.381 4.340 -0.000 0.000 0.251 482 Q C -0.700 175.273 176.000 -0.044 0.000 0.930 482 Q CA -0.474 55.282 55.803 -0.078 0.000 0.893 482 Q CB 0.799 29.448 28.738 -0.147 0.000 1.215 482 Q HN 0.049 nan 8.270 nan 0.000 0.425 483 D N 0.919 121.255 120.400 -0.108 0.000 2.586 483 D HA 0.013 4.653 4.640 -0.000 0.000 0.234 483 D C 1.107 176.918 176.300 -0.816 0.000 1.132 483 D CA 1.732 55.503 54.000 -0.383 0.000 0.860 483 D CB 0.677 41.393 40.800 -0.140 0.000 1.159 483 D HN 0.862 nan 8.370 nan 0.000 0.490 484 G N 1.894 109.812 108.800 -1.471 0.000 2.268 484 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.240 484 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.240 484 G C 0.141 174.597 174.900 -0.740 0.000 1.010 484 G CA -0.117 43.980 45.100 -1.672 0.000 0.618 484 G HN 0.476 nan 8.290 nan 0.000 0.516 485 Y N 0.362 120.409 120.300 -0.422 0.000 2.346 485 Y HA 0.562 5.112 4.550 -0.000 0.000 0.330 485 Y C 0.942 176.748 175.900 -0.157 0.000 1.178 485 Y CA -0.798 57.165 58.100 -0.228 0.000 1.331 485 Y CB 0.808 39.163 38.460 -0.175 0.000 1.253 485 Y HN 0.186 nan 8.280 nan 0.000 0.529 486 L N 2.866 124.106 121.223 0.029 0.000 2.559 486 L HA -0.057 4.283 4.340 -0.000 0.000 0.274 486 L C 1.362 178.261 176.870 0.047 0.000 1.205 486 L CA 0.514 55.373 54.840 0.031 0.000 0.907 486 L CB 0.468 42.545 42.059 0.030 0.000 1.153 486 L HN 0.867 nan 8.230 nan 0.000 0.490 487 S N 2.069 117.788 115.700 0.031 0.000 2.442 487 S HA -0.050 4.420 4.470 -0.000 0.000 0.236 487 S C 0.351 174.962 174.600 0.017 0.000 1.007 487 S CA 0.619 58.830 58.200 0.019 0.000 0.965 487 S CB -0.327 62.882 63.200 0.015 0.000 0.773 487 S HN 0.706 nan 8.310 nan 0.000 0.504 488 E N 1.973 122.191 120.200 0.029 0.000 2.216 488 E HA 0.429 4.779 4.350 -0.000 0.000 0.260 488 E C -3.045 173.573 176.600 0.029 0.000 0.880 488 E CA -2.680 53.734 56.400 0.025 0.000 0.765 488 E CB 1.701 31.422 29.700 0.034 0.000 1.174 488 E HN 0.168 nan 8.360 nan 0.000 0.417 489 P HA 0.083 nan 4.420 nan 0.000 0.268 489 P C -0.758 176.554 177.300 0.020 0.000 1.204 489 P CA -0.095 63.014 63.100 0.015 0.000 0.768 489 P CB 0.647 32.340 31.700 -0.012 0.000 0.842 490 R N 0.933 121.451 120.500 0.029 0.000 2.739 490 R HA 0.573 4.913 4.340 -0.000 0.000 0.271 490 R C -0.346 175.988 176.300 0.057 0.000 1.010 490 R CA -0.721 55.407 56.100 0.047 0.000 0.897 490 R CB 1.892 32.227 30.300 0.058 0.000 1.236 490 R HN 0.558 nan 8.270 nan 0.000 0.466 491 S N 0.032 115.790 115.700 0.097 0.000 2.681 491 S HA 0.451 4.920 4.470 -0.000 0.000 0.299 491 S C -0.466 174.186 174.600 0.087 0.000 1.113 491 S CA -0.730 57.551 58.200 0.134 0.000 1.013 491 S CB 2.135 65.525 63.200 0.317 0.000 1.076 491 S HN 0.402 nan 8.310 nan 0.000 0.534 492 Q N 0.802 120.638 119.800 0.060 0.000 2.314 492 Q HA 0.526 4.866 4.340 -0.000 0.000 0.259 492 Q C 0.277 176.268 176.000 -0.016 0.000 0.951 492 Q CA -0.177 55.642 55.803 0.028 0.000 0.909 492 Q CB 1.409 30.155 28.738 0.013 0.000 1.236 492 Q HN 0.839 nan 8.270 nan 0.000 0.444 493 S N 3.299 118.978 115.700 -0.034 0.000 2.526 493 S HA 0.205 4.674 4.470 -0.000 0.000 0.220 493 S C 0.162 174.668 174.600 -0.157 0.000 1.017 493 S CA -0.410 57.674 58.200 -0.194 0.000 0.930 493 S CB 0.250 63.223 63.200 -0.377 0.000 0.856 493 S HN 0.495 nan 8.310 nan 0.000 0.497 494 L N 3.440 124.711 121.223 0.080 0.000 2.276 494 L HA 0.584 4.924 4.340 -0.000 0.000 0.286 494 L C -0.634 176.276 176.870 0.066 0.000 1.061 494 L CA -0.209 54.733 54.840 0.170 0.000 0.807 494 L CB 1.021 43.167 42.059 0.145 0.000 1.177 494 L HN 0.128 nan 8.230 nan 0.000 0.429 495 N N 5.170 123.917 118.700 0.078 0.000 2.706 495 N HA 0.198 4.937 4.740 -0.000 0.000 0.240 495 N C -1.735 173.882 175.510 0.178 0.000 1.039 495 N CA -0.216 52.883 53.050 0.082 0.000 0.888 495 N CB 0.331 38.850 38.487 0.054 0.000 1.128 495 N HN 0.507 nan 8.380 nan 0.000 0.512 496 F N 3.878 123.805 119.950 -0.038 0.000 2.710 496 F HA 0.446 4.973 4.527 -0.000 0.000 0.345 496 F C 0.512 176.307 175.800 -0.009 0.000 1.362 496 F CA -0.587 57.412 58.000 -0.002 0.000 1.175 496 F CB 0.540 39.524 39.000 -0.028 0.000 1.561 496 F HN 0.289 nan 8.300 nan 0.000 0.593 497 K N 0.695 120.996 120.400 -0.165 0.000 2.240 497 K HA 0.282 4.601 4.320 -0.000 0.000 0.202 497 K C 0.074 176.549 176.600 -0.208 0.000 1.053 497 K CA 0.699 56.887 56.287 -0.165 0.000 0.973 497 K CB 0.586 33.047 32.500 -0.066 0.000 0.924 497 K HN 0.326 nan 8.250 nan 0.000 0.477 498 S N 0.578 116.175 115.700 -0.172 0.000 2.560 498 S HA 0.203 4.673 4.470 -0.000 0.000 0.283 498 S C -1.857 172.705 174.600 -0.063 0.000 1.141 498 S CA -0.795 57.326 58.200 -0.131 0.000 0.902 498 S CB 1.486 64.647 63.200 -0.064 0.000 1.104 498 S HN 0.044 nan 8.310 nan 0.000 0.454 499 E N 3.668 123.840 120.200 -0.047 0.000 3.666 499 E HA 0.258 4.608 4.350 -0.000 0.000 0.230 499 E C -2.171 174.453 176.600 0.040 0.000 1.235 499 E CA -1.528 54.890 56.400 0.031 0.000 1.096 499 E CB 1.553 31.309 29.700 0.092 0.000 1.287 499 E HN 0.532 nan 8.360 nan 0.000 0.406 500 P HA -0.098 nan 4.420 nan 0.000 0.220 500 P C 0.306 177.635 177.300 0.049 0.000 1.148 500 P CA 1.047 64.165 63.100 0.029 0.000 0.803 500 P CB 0.289 32.000 31.700 0.018 0.000 0.782 501 N N -0.527 118.211 118.700 0.063 0.000 2.238 501 N HA 0.286 5.026 4.740 -0.000 0.000 0.222 501 N C 0.265 175.839 175.510 0.107 0.000 1.133 501 N CA -0.369 52.724 53.050 0.072 0.000 0.854 501 N CB 0.099 38.620 38.487 0.057 0.000 1.041 501 N HN 0.055 nan 8.380 nan 0.000 0.510 502 A N 0.912 123.820 122.820 0.146 0.000 2.609 502 A HA 0.022 4.341 4.320 -0.000 0.000 0.232 502 A C 0.231 177.939 177.584 0.208 0.000 1.041 502 A CA 0.276 52.446 52.037 0.221 0.000 0.753 502 A CB -0.116 19.081 19.000 0.329 0.000 0.966 502 A HN 0.311 nan 8.150 nan 0.000 0.510 503 I N 2.357 123.038 120.570 0.184 0.000 2.312 503 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 503 I C 0.907 177.080 176.117 0.093 0.000 1.031 503 I CA 0.074 61.446 61.300 0.120 0.000 1.293 503 I CB 0.710 38.756 38.000 0.077 0.000 1.403 503 I HN 0.698 nan 8.210 nan 0.000 0.484 504 R N 5.094 125.605 120.500 0.018 0.000 2.346 504 R HA 0.583 4.923 4.340 -0.000 0.000 0.311 504 R C -1.197 175.012 176.300 -0.151 0.000 0.983 504 R CA -0.227 55.755 56.100 -0.196 0.000 0.880 504 R CB 1.274 31.453 30.300 -0.202 0.000 1.100 504 R HN 0.589 nan 8.270 nan 0.000 0.453 505 T N 5.575 120.013 114.554 -0.193 0.000 2.881 505 T HA 0.488 4.838 4.350 -0.000 0.000 0.290 505 T C -0.552 174.088 174.700 -0.099 0.000 1.000 505 T CA -0.487 61.550 62.100 -0.105 0.000 0.978 505 T CB 1.196 70.024 68.868 -0.068 0.000 0.997 505 T HN 0.474 nan 8.240 nan 0.000 0.443 506 I N 1.901 122.436 120.570 -0.059 0.000 2.533 506 I HA 0.289 4.459 4.170 -0.000 0.000 0.290 506 I C 0.068 176.173 176.117 -0.019 0.000 1.056 506 I CA -0.952 60.330 61.300 -0.030 0.000 1.057 506 I CB 1.915 39.906 38.000 -0.015 0.000 1.240 506 I HN 0.584 nan 8.210 nan 0.000 0.423 507 D N 3.462 123.857 120.400 -0.009 0.000 2.506 507 D HA -0.068 4.571 4.640 -0.000 0.000 0.234 507 D C 1.253 177.552 176.300 -0.002 0.000 1.143 507 D CA 0.440 54.436 54.000 -0.006 0.000 0.871 507 D CB 1.123 41.924 40.800 0.001 0.000 1.190 507 D HN 0.713 nan 8.370 nan 0.000 0.459 508 S N 1.809 117.507 115.700 -0.004 0.000 2.442 508 S HA -0.161 4.309 4.470 -0.000 0.000 0.236 508 S C 2.013 176.620 174.600 0.012 0.000 1.007 508 S CA 0.893 59.093 58.200 -0.001 0.000 0.965 508 S CB 0.026 63.225 63.200 -0.002 0.000 0.773 508 S HN 0.434 nan 8.310 nan 0.000 0.504 509 S N 0.729 116.438 115.700 0.014 0.000 2.389 509 S HA -0.063 4.406 4.470 -0.000 0.000 0.231 509 S C 0.700 175.324 174.600 0.040 0.000 1.052 509 S CA 1.139 59.354 58.200 0.024 0.000 1.053 509 S CB -0.517 62.696 63.200 0.021 0.000 0.886 509 S HN 0.486 nan 8.310 nan 0.000 0.456 510 V N 2.800 122.738 119.914 0.039 0.000 2.406 510 V HA 0.190 4.310 4.120 -0.000 0.000 0.272 510 V C 0.274 176.397 176.094 0.048 0.000 1.043 510 V CA -0.582 61.753 62.300 0.058 0.000 0.915 510 V CB 0.870 32.724 31.823 0.052 0.000 0.988 510 V HN 0.438 nan 8.190 nan 0.000 0.466 511 H N 5.548 124.589 119.070 -0.049 0.000 2.975 511 H HA 0.149 4.705 4.556 -0.000 0.000 0.303 511 H C -0.094 175.150 175.328 -0.139 0.000 1.023 511 H CA -0.022 55.926 56.048 -0.166 0.000 1.473 511 H CB 0.574 30.138 29.762 -0.330 0.000 1.498 511 H HN 0.657 nan 8.280 nan 0.000 0.549 512 Q N 5.432 124.918 119.800 -0.524 0.000 2.349 512 Q HA 0.120 4.460 4.340 -0.000 0.000 0.254 512 Q C -0.731 174.954 176.000 -0.525 0.000 0.980 512 Q CA -0.465 55.145 55.803 -0.322 0.000 0.924 512 Q CB 0.927 29.560 28.738 -0.175 0.000 1.209 512 Q HN 0.547 nan 8.270 nan 0.000 0.445 513 Y N 0.438 120.605 120.300 -0.222 0.000 2.397 513 Y HA 0.180 4.730 4.550 -0.000 0.000 0.335 513 Y C 1.356 177.232 175.900 -0.039 0.000 1.213 513 Y CA 0.057 58.102 58.100 -0.092 0.000 1.391 513 Y CB 0.664 39.155 38.460 0.052 0.000 1.293 513 Y HN 0.643 nan 8.280 nan 0.000 0.557 514 G N 1.316 110.198 108.800 0.137 0.000 2.606 514 G HA2 0.017 3.977 3.960 -0.000 0.000 0.252 514 G HA3 0.017 3.977 3.960 -0.000 0.000 0.252 514 G C 0.524 175.524 174.900 0.167 0.000 1.206 514 G CA -0.492 44.681 45.100 0.122 0.000 0.861 514 G HN 0.835 nan 8.290 nan 0.000 0.561 515 Q N -0.225 119.645 119.800 0.115 0.000 2.002 515 Q HA -0.270 4.069 4.340 -0.000 0.000 0.204 515 Q C 2.525 178.596 176.000 0.119 0.000 0.988 515 Q CA 2.355 58.219 55.803 0.102 0.000 0.843 515 Q CB -0.104 28.662 28.738 0.046 0.000 0.908 515 Q HN 0.732 nan 8.270 nan 0.000 0.420 516 Q N 0.284 120.145 119.800 0.101 0.000 2.172 516 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 516 Q C 1.636 177.706 176.000 0.116 0.000 0.964 516 Q CA 1.924 57.787 55.803 0.101 0.000 0.855 516 Q CB -0.293 28.488 28.738 0.072 0.000 0.918 516 Q HN 0.530 nan 8.270 nan 0.000 0.444 517 E N 0.181 120.467 120.200 0.142 0.000 2.077 517 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 517 E C 1.923 178.628 176.600 0.174 0.000 0.989 517 E CA 1.174 57.680 56.400 0.178 0.000 0.800 517 E CB -0.173 29.676 29.700 0.249 0.000 0.746 517 E HN 0.542 nan 8.360 nan 0.000 0.452 518 L N 0.741 122.077 121.223 0.188 0.000 2.072 518 L HA -0.163 4.177 4.340 -0.000 0.000 0.205 518 L C 2.210 179.106 176.870 0.044 0.000 1.079 518 L CA 1.886 56.747 54.840 0.034 0.000 0.752 518 L CB -0.394 41.751 42.059 0.144 0.000 0.906 518 L HN 0.261 nan 8.230 nan 0.000 0.436 519 D N -0.131 120.405 120.400 0.226 0.000 2.106 519 D HA -0.238 4.402 4.640 -0.000 0.000 0.191 519 D C 2.132 178.484 176.300 0.087 0.000 0.997 519 D CA 1.755 55.936 54.000 0.302 0.000 0.834 519 D CB 0.121 41.095 40.800 0.291 0.000 0.956 519 D HN 0.328 nan 8.370 nan 0.000 0.448 520 A N -0.261 122.576 122.820 0.029 0.000 1.940 520 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 520 A C 2.160 179.643 177.584 -0.170 0.000 1.176 520 A CA 1.467 53.479 52.037 -0.041 0.000 0.631 520 A CB -0.900 18.095 19.000 -0.008 0.000 0.814 520 A HN 0.414 nan 8.150 nan 0.000 0.446 521 L N -0.058 120.996 121.223 -0.282 0.000 2.005 521 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 521 L C 2.437 178.683 176.870 -1.040 0.000 1.072 521 L CA 2.020 56.503 54.840 -0.596 0.000 0.744 521 L CB -0.647 41.019 42.059 -0.655 0.000 0.895 521 L HN 0.162 nan 8.230 nan 0.000 0.433 522 V N -0.191 119.153 119.914 -0.949 0.000 2.392 522 V HA -0.335 3.785 4.120 -0.000 0.000 0.249 522 V C 2.585 178.464 176.094 -0.358 0.000 1.059 522 V CA 2.109 63.905 62.300 -0.839 0.000 1.051 522 V CB -0.807 30.381 31.823 -1.058 0.000 0.658 522 V HN 0.461 nan 8.190 nan 0.000 0.455 523 K N 0.747 121.020 120.400 -0.211 0.000 2.097 523 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 523 K C 2.404 178.964 176.600 -0.068 0.000 1.049 523 K CA 1.673 57.904 56.287 -0.094 0.000 0.933 523 K CB -0.349 32.107 32.500 -0.073 0.000 0.717 523 K HN 0.630 nan 8.250 nan 0.000 0.442 524 S N -0.014 115.615 115.700 -0.119 0.000 2.447 524 S HA -0.123 4.347 4.470 -0.000 0.000 0.233 524 S C 1.293 175.978 174.600 0.142 0.000 1.006 524 S CA 0.357 58.540 58.200 -0.029 0.000 0.957 524 S CB -0.280 62.881 63.200 -0.065 0.000 0.773 524 S HN 0.335 nan 8.310 nan 0.000 0.507 525 W N 1.819 123.103 121.300 -0.027 0.000 3.077 525 W HA 0.467 5.127 4.660 -0.000 0.000 0.245 525 W C 1.821 178.350 176.519 0.018 0.000 1.316 525 W CA -0.247 57.100 57.345 0.003 0.000 1.537 525 W CB -1.370 28.141 29.460 0.084 0.000 1.131 525 W HN 0.572 nan 8.180 nan 0.000 0.695 526 G N 0.092 109.001 108.800 0.182 0.000 2.176 526 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.232 526 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.232 526 G C 0.046 175.007 174.900 0.101 0.000 0.986 526 G CA -0.318 44.850 45.100 0.113 0.000 0.643 526 G HN 0.053 nan 8.290 nan 0.000 0.522 527 I N 2.856 123.478 120.570 0.086 0.000 2.313 527 I HA 0.510 4.680 4.170 -0.000 0.000 0.286 527 I C 0.624 176.792 176.117 0.085 0.000 1.091 527 I CA 0.058 61.384 61.300 0.044 0.000 1.216 527 I CB -0.038 37.830 38.000 -0.221 0.000 1.434 527 I HN 0.454 nan 8.210 nan 0.000 0.487 528 S N 6.902 122.610 115.700 0.014 0.000 2.579 528 S HA 0.631 5.100 4.470 -0.000 0.000 0.272 528 S C -2.381 172.033 174.600 -0.310 0.000 1.141 528 S CA -1.037 57.000 58.200 -0.271 0.000 0.843 528 S CB 2.616 65.691 63.200 -0.208 0.000 1.122 528 S HN 0.236 nan 8.310 nan 0.000 0.468 529 P HA 0.023 nan 4.420 nan 0.000 0.226 529 P C 1.115 178.339 177.300 -0.127 0.000 1.153 529 P CA 1.199 64.135 63.100 -0.274 0.000 0.777 529 P CB -0.509 31.003 31.700 -0.313 0.000 0.794 530 T N -5.231 109.240 114.554 -0.139 0.000 3.122 530 T HA 0.087 4.437 4.350 -0.000 0.000 0.250 530 T C 0.802 175.477 174.700 -0.042 0.000 1.067 530 T CA -0.427 61.629 62.100 -0.073 0.000 0.966 530 T CB -0.771 68.054 68.868 -0.072 0.000 1.002 530 T HN -0.094 nan 8.240 nan 0.000 0.542 531 N N 3.233 121.913 118.700 -0.033 0.000 2.420 531 N HA 0.156 4.896 4.740 -0.000 0.000 0.262 531 N C -1.679 173.836 175.510 0.008 0.000 1.144 531 N CA -1.713 51.335 53.050 -0.003 0.000 0.952 531 N CB 1.773 40.271 38.487 0.018 0.000 1.081 531 N HN 0.086 nan 8.380 nan 0.000 0.480 532 P HA -0.051 nan 4.420 nan 0.000 0.231 532 P C -0.123 177.187 177.300 0.016 0.000 1.158 532 P CA 0.614 63.719 63.100 0.009 0.000 0.763 532 P CB 0.181 31.884 31.700 0.005 0.000 0.805 533 D N 0.107 120.521 120.400 0.023 0.000 2.336 533 D HA 0.047 4.687 4.640 -0.000 0.000 0.249 533 D C 1.272 177.594 176.300 0.035 0.000 1.213 533 D CA -0.290 53.727 54.000 0.028 0.000 0.870 533 D CB 0.637 41.459 40.800 0.037 0.000 1.076 533 D HN -0.361 nan 8.370 nan 0.000 0.483 534 R N 3.288 123.801 120.500 0.022 0.000 2.103 534 R HA -0.120 4.219 4.340 -0.000 0.000 0.242 534 R C 1.703 178.010 176.300 0.011 0.000 1.142 534 R CA 1.315 57.425 56.100 0.017 0.000 0.960 534 R CB -0.236 30.062 30.300 -0.003 0.000 0.858 534 R HN 0.541 nan 8.270 nan 0.000 0.439 535 K N 0.304 120.701 120.400 -0.005 0.000 2.103 535 K HA -0.127 4.192 4.320 -0.000 0.000 0.207 535 K C 1.810 178.467 176.600 0.095 0.000 1.048 535 K CA 1.118 57.394 56.287 -0.019 0.000 0.930 535 K CB -0.042 32.457 32.500 -0.001 0.000 0.716 535 K HN 0.049 nan 8.250 nan 0.000 0.444 536 K N 0.683 121.153 120.400 0.117 0.000 2.076 536 K HA -0.047 4.272 4.320 -0.000 0.000 0.204 536 K C 2.356 179.071 176.600 0.193 0.000 1.051 536 K CA 1.593 57.976 56.287 0.161 0.000 0.949 536 K CB -0.379 32.194 32.500 0.121 0.000 0.726 536 K HN 0.203 nan 8.250 nan 0.000 0.443 537 S N 1.145 116.937 115.700 0.153 0.000 2.453 537 S HA -0.030 4.439 4.470 -0.000 0.000 0.231 537 S C 1.909 176.669 174.600 0.267 0.000 1.005 537 S CA 0.369 58.681 58.200 0.186 0.000 0.949 537 S CB -0.067 63.196 63.200 0.104 0.000 0.774 537 S HN 0.201 nan 8.310 nan 0.000 0.510 538 R N 1.277 121.911 120.500 0.222 0.000 2.100 538 R HA 0.266 4.606 4.340 -0.000 0.000 0.220 538 R C 2.705 179.291 176.300 0.476 0.000 1.091 538 R CA 0.983 57.248 56.100 0.275 0.000 0.986 538 R CB -0.840 29.501 30.300 0.068 0.000 0.888 538 R HN 0.543 nan 8.270 nan 0.000 0.444 539 A N 1.093 124.201 122.820 0.480 0.000 1.940 539 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 539 A C 2.012 179.888 177.584 0.488 0.000 1.176 539 A CA 1.210 53.579 52.037 0.552 0.000 0.631 539 A CB -0.710 18.585 19.000 0.493 0.000 0.814 539 A HN 0.418 nan 8.150 nan 0.000 0.446 540 Y N 1.787 122.276 120.300 0.315 0.000 2.145 540 Y HA -0.244 4.306 4.550 -0.000 0.000 0.286 540 Y C 2.909 179.013 175.900 0.339 0.000 1.145 540 Y CA 2.221 60.506 58.100 0.309 0.000 1.148 540 Y CB -0.360 38.212 38.460 0.188 0.000 0.981 540 Y HN 0.427 nan 8.280 nan 0.000 0.507 541 S N -1.130 114.756 115.700 0.310 0.000 2.423 541 S HA -0.213 4.257 4.470 -0.000 0.000 0.231 541 S C 1.809 176.425 174.600 0.027 0.000 1.014 541 S CA 1.030 59.310 58.200 0.133 0.000 0.965 541 S CB -1.140 62.188 63.200 0.212 0.000 0.785 541 S HN 0.533 nan 8.310 nan 0.000 0.495 542 Y N 1.250 121.570 120.300 0.032 0.000 2.114 542 Y HA -0.005 4.545 4.550 -0.000 0.000 0.284 542 Y C 2.237 178.042 175.900 -0.160 0.000 1.143 542 Y CA 1.375 59.454 58.100 -0.034 0.000 1.135 542 Y CB -0.994 37.505 38.460 0.065 0.000 0.980 542 Y HN 0.405 nan 8.280 nan 0.000 0.499 543 F N 1.181 121.128 119.950 -0.005 0.000 2.095 543 F HA -0.294 4.233 4.527 -0.000 0.000 0.298 543 F C 2.208 177.836 175.800 -0.288 0.000 1.104 543 F CA 2.059 60.001 58.000 -0.097 0.000 1.232 543 F CB -0.965 38.081 39.000 0.077 0.000 0.987 543 F HN 0.066 nan 8.300 nan 0.000 0.475 544 N N 0.596 118.817 118.700 -0.799 0.000 2.094 544 N HA -0.219 4.521 4.740 -0.000 0.000 0.191 544 N C 1.888 177.007 175.510 -0.651 0.000 1.023 544 N CA 1.922 54.455 53.050 -0.861 0.000 0.857 544 N CB -0.570 37.512 38.487 -0.676 0.000 1.013 544 N HN 0.452 nan 8.380 nan 0.000 0.426 545 A N 0.293 122.791 122.820 -0.537 0.000 1.858 545 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 545 A C 2.250 179.438 177.584 -0.660 0.000 1.190 545 A CA 1.531 53.264 52.037 -0.507 0.000 0.617 545 A CB -0.910 17.807 19.000 -0.472 0.000 0.827 545 A HN 0.420 nan 8.150 nan 0.000 0.443 546 I N 0.247 120.317 120.570 -0.832 0.000 2.493 546 I HA -0.131 4.039 4.170 -0.000 0.000 0.254 546 I C 1.580 177.029 176.117 -1.114 0.000 1.160 546 I CA 1.465 62.078 61.300 -1.146 0.000 1.445 546 I CB -0.477 36.665 38.000 -1.430 0.000 1.086 546 I HN 0.353 nan 8.210 nan 0.000 0.433 547 N N -0.247 117.886 118.700 -0.945 0.000 2.571 547 N HA -0.109 4.631 4.740 -0.000 0.000 0.189 547 N C 1.749 177.033 175.510 -0.377 0.000 1.154 547 N CA 1.037 53.715 53.050 -0.620 0.000 0.907 547 N CB -0.204 37.765 38.487 -0.864 0.000 0.977 547 N HN 0.487 nan 8.380 nan 0.000 0.449 548 S N -1.857 113.599 115.700 -0.406 0.000 2.558 548 S HA 0.081 4.551 4.470 -0.000 0.000 0.217 548 S C 0.550 175.039 174.600 -0.185 0.000 0.975 548 S CA -0.415 57.630 58.200 -0.259 0.000 0.912 548 S CB -0.180 62.863 63.200 -0.262 0.000 0.776 548 S HN 0.160 nan 8.310 nan 0.000 0.526 549 N N 2.450 121.030 118.700 -0.201 0.000 2.500 549 N HA 0.287 5.027 4.740 -0.000 0.000 0.236 549 N C -0.431 175.116 175.510 0.061 0.000 1.022 549 N CA -0.258 52.754 53.050 -0.063 0.000 0.935 549 N CB 0.382 38.850 38.487 -0.033 0.000 1.147 549 N HN 0.141 nan 8.380 nan 0.000 0.512 550 N N 0.810 119.535 118.700 0.042 0.000 2.461 550 N HA -0.071 4.669 4.740 -0.000 0.000 0.188 550 N C 1.314 176.876 175.510 0.087 0.000 1.134 550 N CA 0.451 53.544 53.050 0.072 0.000 0.878 550 N CB 0.097 38.605 38.487 0.036 0.000 0.972 550 N HN 0.638 nan 8.380 nan 0.000 0.456 551 T N -3.144 111.455 114.554 0.075 0.000 3.055 551 T HA -0.021 4.329 4.350 -0.000 0.000 0.265 551 T C 0.714 175.418 174.700 0.008 0.000 1.111 551 T CA 0.369 62.475 62.100 0.010 0.000 1.118 551 T CB -0.354 68.475 68.868 -0.066 0.000 0.909 551 T HN 0.025 nan 8.240 nan 0.000 0.501 552 Y N 1.873 122.224 120.300 0.086 0.000 2.304 552 Y HA 0.529 5.079 4.550 -0.000 0.000 0.327 552 Y C 0.873 176.861 175.900 0.148 0.000 1.209 552 Y CA -0.990 57.205 58.100 0.158 0.000 1.299 552 Y CB 0.587 39.186 38.460 0.231 0.000 1.249 552 Y HN 0.213 nan 8.280 nan 0.000 0.519 553 A N 4.054 127.042 122.820 0.280 0.000 2.354 553 A HA 0.346 4.665 4.320 -0.000 0.000 0.281 553 A C -0.446 177.236 177.584 0.162 0.000 1.174 553 A CA -0.804 51.336 52.037 0.172 0.000 0.828 553 A CB -0.164 18.899 19.000 0.104 0.000 1.099 553 A HN 0.762 nan 8.150 nan 0.000 0.516 554 K N 2.862 123.329 120.400 0.112 0.000 2.262 554 K HA 0.536 4.856 4.320 -0.000 0.000 0.282 554 K C -1.025 175.581 176.600 0.010 0.000 1.066 554 K CA 0.190 56.458 56.287 -0.032 0.000 0.901 554 K CB 0.964 33.518 32.500 0.089 0.000 1.089 554 K HN 0.625 nan 8.250 nan 0.000 0.476 555 L N 2.722 123.857 121.223 -0.146 0.000 2.346 555 L HA 0.490 4.829 4.340 -0.000 0.000 0.274 555 L C -0.520 176.339 176.870 -0.019 0.000 1.007 555 L CA -1.406 53.446 54.840 0.020 0.000 0.818 555 L CB 2.024 44.074 42.059 -0.016 0.000 1.284 555 L HN 0.258 nan 8.230 nan 0.000 0.424 556 V N 4.315 124.318 119.914 0.147 0.000 2.294 556 V HA 0.289 4.408 4.120 -0.000 0.000 0.272 556 V C 0.320 176.509 176.094 0.159 0.000 1.027 556 V CA -0.426 61.957 62.300 0.137 0.000 0.823 556 V CB 1.227 33.146 31.823 0.160 0.000 1.030 556 V HN 0.500 nan 8.190 nan 0.000 0.457 557 L N 4.899 126.183 121.223 0.101 0.000 2.410 557 L HA 0.332 4.672 4.340 -0.000 0.000 0.273 557 L C 0.540 177.459 176.870 0.082 0.000 1.152 557 L CA 0.160 55.049 54.840 0.082 0.000 0.855 557 L CB 0.444 42.530 42.059 0.045 0.000 1.129 557 L HN 0.609 nan 8.230 nan 0.000 0.463 558 E N 3.167 123.411 120.200 0.073 0.000 2.191 558 E HA 0.211 4.561 4.350 -0.000 0.000 0.278 558 E C -0.584 176.033 176.600 0.028 0.000 0.972 558 E CA -0.913 55.517 56.400 0.051 0.000 0.804 558 E CB 1.988 31.723 29.700 0.059 0.000 1.110 558 E HN 0.323 nan 8.360 nan 0.000 0.394 559 K N 2.489 122.895 120.400 0.010 0.000 2.530 559 K HA -0.163 4.156 4.320 -0.000 0.000 0.280 559 K C -0.440 176.161 176.600 0.002 0.000 1.004 559 K CA 0.613 56.900 56.287 -0.000 0.000 1.071 559 K CB 0.157 32.650 32.500 -0.012 0.000 0.876 559 K HN 0.520 nan 8.250 nan 0.000 0.487 560 D N 1.213 121.612 120.400 -0.002 0.000 3.046 560 D HA -0.187 4.453 4.640 -0.000 0.000 0.210 560 D C -0.596 175.706 176.300 0.004 0.000 1.124 560 D CA 1.247 55.245 54.000 -0.003 0.000 0.986 560 D CB -0.438 40.358 40.800 -0.006 0.000 1.118 560 D HN 0.571 nan 8.370 nan 0.000 0.416 561 K N 1.159 121.568 120.400 0.015 0.000 2.334 561 K HA 0.347 4.667 4.320 -0.000 0.000 0.265 561 K C -2.635 173.984 176.600 0.032 0.000 1.039 561 K CA -1.621 54.680 56.287 0.023 0.000 0.920 561 K CB 1.572 34.092 32.500 0.034 0.000 1.160 561 K HN -0.169 nan 8.250 nan 0.000 0.451 562 P HA 0.058 nan 4.420 nan 0.000 0.272 562 P C -0.970 176.362 177.300 0.053 0.000 1.223 562 P CA -0.466 62.651 63.100 0.028 0.000 0.784 562 P CB 0.906 32.607 31.700 0.002 0.000 0.923 563 V N 2.552 122.518 119.914 0.088 0.000 2.525 563 V HA 0.227 4.347 4.120 -0.000 0.000 0.299 563 V C -0.510 175.665 176.094 0.135 0.000 1.034 563 V CA -0.582 61.788 62.300 0.117 0.000 0.863 563 V CB 1.798 33.715 31.823 0.157 0.000 0.999 563 V HN 0.433 nan 8.190 nan 0.000 0.423 564 D N 3.267 123.719 120.400 0.086 0.000 2.210 564 D HA 0.526 5.166 4.640 -0.000 0.000 0.249 564 D C -0.464 175.898 176.300 0.103 0.000 1.078 564 D CA 0.023 54.065 54.000 0.070 0.000 0.875 564 D CB 2.199 43.011 40.800 0.020 0.000 1.175 564 D HN 0.258 nan 8.370 nan 0.000 0.440 565 V N 2.541 122.546 119.914 0.152 0.000 2.443 565 V HA 0.321 4.440 4.120 -0.000 0.000 0.293 565 V C 0.046 176.169 176.094 0.049 0.000 1.021 565 V CA -0.615 61.750 62.300 0.108 0.000 0.848 565 V CB 1.854 33.845 31.823 0.280 0.000 0.998 565 V HN 0.472 nan 8.190 nan 0.000 0.424 566 T N 5.087 119.570 114.554 -0.119 0.000 2.771 566 T HA 0.635 4.985 4.350 -0.000 0.000 0.281 566 T C -0.987 173.606 174.700 -0.179 0.000 0.982 566 T CA -0.182 61.882 62.100 -0.059 0.000 0.978 566 T CB 0.611 69.447 68.868 -0.054 0.000 0.930 566 T HN 0.429 nan 8.240 nan 0.000 0.447 567 Y N 2.130 122.512 120.300 0.136 0.000 2.328 567 Y HA 0.523 5.072 4.550 -0.000 0.000 0.336 567 Y C 1.116 177.088 175.900 0.121 0.000 0.960 567 Y CA -0.951 57.241 58.100 0.154 0.000 1.134 567 Y CB 1.432 40.037 38.460 0.240 0.000 1.166 567 Y HN 0.710 nan 8.280 nan 0.000 0.464 568 T N -1.859 112.828 114.554 0.221 0.000 2.883 568 T HA 0.651 5.001 4.350 -0.000 0.000 0.284 568 T C 0.803 175.600 174.700 0.162 0.000 1.041 568 T CA -0.609 61.587 62.100 0.159 0.000 1.007 568 T CB 1.452 70.371 68.868 0.085 0.000 1.220 568 T HN 1.171 nan 8.240 nan 0.000 0.552 569 G N 0.421 109.297 108.800 0.127 0.000 2.221 569 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.265 569 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.265 569 G C -0.013 174.968 174.900 0.135 0.000 1.041 569 G CA 0.079 45.247 45.100 0.114 0.000 0.807 569 G HN 0.876 nan 8.290 nan 0.000 0.502 570 L N -0.964 120.357 121.223 0.164 0.000 2.462 570 L HA 0.288 4.628 4.340 -0.000 0.000 0.272 570 L C 1.447 178.404 176.870 0.144 0.000 1.166 570 L CA 0.420 55.371 54.840 0.184 0.000 0.880 570 L CB 0.941 43.145 42.059 0.243 0.000 1.142 570 L HN 0.163 nan 8.230 nan 0.000 0.473 571 K N 1.334 121.810 120.400 0.127 0.000 2.373 571 K HA 0.163 4.483 4.320 -0.000 0.000 0.200 571 K C 0.874 177.529 176.600 0.091 0.000 1.054 571 K CA 0.085 56.430 56.287 0.096 0.000 1.065 571 K CB 0.577 33.123 32.500 0.077 0.000 0.886 571 K HN 0.504 nan 8.250 nan 0.000 0.546 572 N N -0.468 118.298 118.700 0.111 0.000 2.159 572 N HA 0.121 4.861 4.740 -0.000 0.000 0.217 572 N C -0.675 174.906 175.510 0.119 0.000 1.223 572 N CA 0.106 53.213 53.050 0.095 0.000 0.896 572 N CB 1.421 39.952 38.487 0.073 0.000 1.064 572 N HN -0.122 nan 8.380 nan 0.000 0.518 573 S N 0.568 116.367 115.700 0.166 0.000 2.537 573 S HA 0.661 5.130 4.470 -0.000 0.000 0.301 573 S C 0.042 174.732 174.600 0.150 0.000 1.092 573 S CA -0.589 57.735 58.200 0.207 0.000 1.048 573 S CB 2.189 65.615 63.200 0.376 0.000 1.053 573 S HN 0.281 nan 8.310 nan 0.000 0.501 574 S N 1.263 117.037 115.700 0.124 0.000 2.565 574 S HA 0.763 5.232 4.470 -0.000 0.000 0.269 574 S C -1.583 173.085 174.600 0.114 0.000 1.153 574 S CA -0.894 57.363 58.200 0.096 0.000 0.835 574 S CB 1.161 64.393 63.200 0.055 0.000 1.122 574 S HN 0.612 nan 8.310 nan 0.000 0.462 575 F N 2.706 122.623 119.950 -0.056 0.000 2.539 575 F HA 0.560 5.087 4.527 -0.000 0.000 0.328 575 F C 0.594 176.362 175.800 -0.053 0.000 1.148 575 F CA -0.426 57.525 58.000 -0.082 0.000 0.940 575 F CB 1.131 40.048 39.000 -0.138 0.000 1.194 575 F HN 1.012 nan 8.300 nan 0.000 0.438 576 N N 4.424 122.667 118.700 -0.761 0.000 2.710 576 N HA -0.244 4.496 4.740 -0.000 0.000 0.249 576 N C 0.908 176.257 175.510 -0.267 0.000 1.059 576 N CA 1.118 53.798 53.050 -0.617 0.000 0.720 576 N CB -0.823 37.113 38.487 -0.918 0.000 0.983 576 N HN 1.471 nan 8.380 nan 0.000 0.544 577 G N -0.676 108.029 108.800 -0.158 0.000 2.213 577 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.236 577 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.236 577 G C -0.035 174.848 174.900 -0.029 0.000 0.991 577 G CA 0.621 45.673 45.100 -0.081 0.000 0.629 577 G HN 0.581 nan 8.290 nan 0.000 0.517 578 K N 1.436 121.837 120.400 0.001 0.000 2.213 578 K HA 0.584 4.904 4.320 -0.000 0.000 0.270 578 K C 0.410 177.054 176.600 0.073 0.000 1.002 578 K CA -0.823 55.492 56.287 0.047 0.000 0.868 578 K CB 0.881 33.426 32.500 0.076 0.000 1.093 578 K HN 0.236 nan 8.250 nan 0.000 0.454 579 K N 4.620 125.060 120.400 0.067 0.000 2.451 579 K HA 0.079 4.399 4.320 -0.000 0.000 0.280 579 K C -0.588 176.077 176.600 0.108 0.000 1.020 579 K CA 0.042 56.379 56.287 0.083 0.000 1.008 579 K CB 0.251 32.795 32.500 0.074 0.000 0.917 579 K HN 0.606 nan 8.250 nan 0.000 0.478 580 I N 4.017 124.666 120.570 0.131 0.000 2.342 580 I HA 0.000 4.170 4.170 -0.000 0.000 0.291 580 I C 1.046 177.272 176.117 0.183 0.000 1.010 580 I CA -0.035 61.365 61.300 0.165 0.000 1.308 580 I CB 1.679 39.791 38.000 0.187 0.000 1.400 580 I HN 0.786 nan 8.210 nan 0.000 0.488 581 S N 4.780 120.591 115.700 0.184 0.000 2.559 581 S HA 0.231 4.701 4.470 -0.000 0.000 0.226 581 S C 0.287 174.997 174.600 0.183 0.000 1.030 581 S CA -0.262 58.039 58.200 0.167 0.000 0.956 581 S CB 0.331 63.607 63.200 0.127 0.000 0.900 581 S HN 0.658 nan 8.310 nan 0.000 0.510 582 K N 0.460 120.990 120.400 0.217 0.000 2.525 582 K HA 0.608 4.928 4.320 -0.000 0.000 0.254 582 K C -2.249 174.469 176.600 0.198 0.000 0.934 582 K CA -0.651 55.758 56.287 0.203 0.000 0.802 582 K CB 2.569 35.146 32.500 0.128 0.000 1.295 582 K HN 0.061 nan 8.250 nan 0.000 0.433 583 V N 4.802 124.786 119.914 0.116 0.000 2.588 583 V HA 0.598 4.718 4.120 -0.000 0.000 0.304 583 V C -1.498 174.563 176.094 -0.055 0.000 1.042 583 V CA -0.500 61.677 62.300 -0.205 0.000 0.877 583 V CB 1.881 33.400 31.823 -0.508 0.000 0.996 583 V HN 0.550 nan 8.190 nan 0.000 0.425 584 V N 7.528 127.332 119.914 -0.185 0.000 2.448 584 V HA 0.506 4.626 4.120 -0.000 0.000 0.295 584 V C -0.994 174.940 176.094 -0.268 0.000 1.025 584 V CA -0.680 61.579 62.300 -0.069 0.000 0.859 584 V CB 1.436 33.263 31.823 0.006 0.000 0.988 584 V HN 0.824 nan 8.190 nan 0.000 0.431 585 Y N 1.853 122.125 120.300 -0.047 0.000 2.330 585 Y HA 0.564 5.114 4.550 -0.000 0.000 0.336 585 Y C 0.831 176.532 175.900 -0.332 0.000 1.036 585 Y CA -0.365 57.585 58.100 -0.249 0.000 1.125 585 Y CB 1.956 40.293 38.460 -0.206 0.000 1.194 585 Y HN 0.562 nan 8.280 nan 0.000 0.469 586 T N 3.790 118.154 114.554 -0.316 0.000 2.786 586 T HA 0.385 4.734 4.350 -0.000 0.000 0.283 586 T C -1.256 173.213 174.700 -0.386 0.000 0.992 586 T CA -0.742 61.213 62.100 -0.242 0.000 0.954 586 T CB 0.078 68.857 68.868 -0.148 0.000 0.934 586 T HN 0.259 nan 8.240 nan 0.000 0.440 587 Y N 1.623 121.918 120.300 -0.008 0.000 2.341 587 Y HA 0.537 5.087 4.550 -0.000 0.000 0.337 587 Y C 0.802 176.670 175.900 -0.053 0.000 1.014 587 Y CA -0.781 57.290 58.100 -0.048 0.000 1.111 587 Y CB 1.671 40.122 38.460 -0.014 0.000 1.194 587 Y HN 0.511 nan 8.280 nan 0.000 0.462 588 T N 4.643 119.231 114.554 0.057 0.000 3.050 588 T HA 0.193 4.543 4.350 -0.000 0.000 0.310 588 T C -0.953 173.741 174.700 -0.009 0.000 0.978 588 T CA -0.679 61.431 62.100 0.016 0.000 1.013 588 T CB 0.788 69.641 68.868 -0.024 0.000 1.000 588 T HN 0.411 nan 8.240 nan 0.000 0.447 589 L N 4.074 125.296 121.223 -0.001 0.000 2.584 589 L HA 0.229 4.569 4.340 -0.000 0.000 0.272 589 L C 1.052 177.907 176.870 -0.026 0.000 1.195 589 L CA 0.714 55.541 54.840 -0.023 0.000 0.920 589 L CB 0.276 42.333 42.059 -0.004 0.000 1.173 589 L HN 0.424 nan 8.230 nan 0.000 0.489 590 K N 3.391 123.768 120.400 -0.039 0.000 2.335 590 K HA 0.268 4.588 4.320 -0.000 0.000 0.195 590 K C -0.071 176.516 176.600 -0.021 0.000 1.058 590 K CA 0.444 56.713 56.287 -0.030 0.000 0.988 590 K CB 0.333 32.812 32.500 -0.035 0.000 0.880 590 K HN 0.732 nan 8.250 nan 0.000 0.513 591 E N -0.500 119.688 120.200 -0.020 0.000 2.400 591 E HA 0.179 4.529 4.350 -0.000 0.000 0.285 591 E C -1.771 174.832 176.600 0.005 0.000 1.005 591 E CA -0.181 56.214 56.400 -0.009 0.000 0.816 591 E CB 1.926 31.622 29.700 -0.008 0.000 1.220 591 E HN -0.061 nan 8.360 nan 0.000 0.426 592 T N 1.048 115.615 114.554 0.020 0.000 2.923 592 T HA 0.515 4.865 4.350 -0.000 0.000 0.311 592 T C 0.467 175.205 174.700 0.064 0.000 1.183 592 T CA 0.172 62.307 62.100 0.059 0.000 1.020 592 T CB 1.337 70.267 68.868 0.102 0.000 1.165 592 T HN 0.501 nan 8.240 nan 0.000 0.482 593 G N 2.098 110.955 108.800 0.095 0.000 2.848 593 G HA2 0.146 4.106 3.960 -0.000 0.000 0.208 593 G HA3 0.146 4.106 3.960 -0.000 0.000 0.208 593 G C 0.140 175.122 174.900 0.136 0.000 1.152 593 G CA -0.132 45.021 45.100 0.089 0.000 0.789 593 G HN 0.575 nan 8.290 nan 0.000 0.531 594 F N 1.694 121.650 119.950 0.009 0.000 2.420 594 F HA 0.385 4.911 4.527 -0.000 0.000 0.352 594 F C 0.850 176.605 175.800 -0.073 0.000 1.108 594 F CA -1.240 56.766 58.000 0.009 0.000 1.162 594 F CB 0.348 39.404 39.000 0.092 0.000 1.118 594 F HN 0.069 nan 8.300 nan 0.000 0.510 595 N N 2.305 120.450 118.700 -0.924 0.000 1.156 595 N HA -0.362 4.378 4.740 -0.000 0.000 0.125 595 N C 0.787 176.041 175.510 -0.426 0.000 0.726 595 N CA 2.018 54.573 53.050 -0.825 0.000 0.887 595 N CB -0.850 36.888 38.487 -1.247 0.000 1.163 595 N HN 0.777 nan 8.380 nan 0.000 0.564 596 D N 0.622 120.792 120.400 -0.384 0.000 2.363 596 D HA 0.160 4.800 4.640 -0.000 0.000 0.226 596 D C 1.178 177.376 176.300 -0.170 0.000 1.020 596 D CA 1.423 55.287 54.000 -0.227 0.000 0.892 596 D CB -0.725 39.960 40.800 -0.190 0.000 0.900 596 D HN 1.052 nan 8.370 nan 0.000 0.531 597 G N -0.084 108.609 108.800 -0.178 0.000 2.148 597 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.254 597 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.254 597 G C 0.943 175.802 174.900 -0.070 0.000 0.981 597 G CA 0.989 46.036 45.100 -0.089 0.000 0.670 597 G HN 0.683 nan 8.290 nan 0.000 0.528 598 T N -3.386 111.106 114.554 -0.103 0.000 3.054 598 T HA 0.553 4.902 4.350 -0.000 0.000 0.255 598 T C 0.569 175.232 174.700 -0.061 0.000 1.035 598 T CA 0.738 62.795 62.100 -0.072 0.000 0.941 598 T CB 0.800 69.625 68.868 -0.072 0.000 1.026 598 T HN 0.410 nan 8.240 nan 0.000 0.533 599 K N 0.408 120.751 120.400 -0.095 0.000 2.498 599 K HA 0.723 5.043 4.320 -0.000 0.000 0.254 599 K C -1.647 174.945 176.600 -0.012 0.000 0.933 599 K CA -0.760 55.478 56.287 -0.082 0.000 0.806 599 K CB 2.341 34.705 32.500 -0.226 0.000 1.301 599 K HN 0.091 nan 8.250 nan 0.000 0.432 600 M N 1.075 120.717 119.600 0.069 0.000 2.465 600 M HA 0.288 4.768 4.480 -0.000 0.000 0.284 600 M C -1.447 174.940 176.300 0.146 0.000 1.212 600 M CA -0.484 54.891 55.300 0.124 0.000 0.910 600 M CB 2.135 34.778 32.600 0.071 0.000 1.725 600 M HN 0.650 nan 8.290 nan 0.000 0.477 601 T N 1.902 116.554 114.554 0.164 0.000 2.897 601 T HA 0.771 5.121 4.350 -0.000 0.000 0.294 601 T C -0.009 174.661 174.700 -0.049 0.000 1.004 601 T CA -0.732 61.383 62.100 0.024 0.000 1.106 601 T CB 0.473 69.383 68.868 0.071 0.000 0.949 601 T HN 0.867 nan 8.240 nan 0.000 0.520 602 M N 0.474 119.925 119.600 -0.248 0.000 2.683 602 M HA 0.818 5.298 4.480 -0.000 0.000 0.274 602 M C -2.133 173.885 176.300 -0.471 0.000 1.272 602 M CA -1.184 54.031 55.300 -0.142 0.000 0.833 602 M CB 1.918 34.483 32.600 -0.058 0.000 1.708 602 M HN 0.429 nan 8.290 nan 0.000 0.463 603 F N 1.087 121.097 119.950 0.101 0.000 2.612 603 F HA 0.759 5.286 4.527 -0.000 0.000 0.332 603 F C -0.299 175.698 175.800 0.328 0.000 1.167 603 F CA -0.809 57.284 58.000 0.155 0.000 0.970 603 F CB 2.109 41.062 39.000 -0.079 0.000 1.234 603 F HN 0.847 nan 8.300 nan 0.000 0.453 604 A N 2.291 125.364 122.820 0.423 0.000 2.309 604 A HA 0.541 4.861 4.320 -0.000 0.000 0.290 604 A C 0.365 178.236 177.584 0.478 0.000 1.206 604 A CA -0.384 51.892 52.037 0.398 0.000 0.850 604 A CB 0.626 19.776 19.000 0.251 0.000 1.118 604 A HN 0.664 nan 8.150 nan 0.000 0.523 605 S N 1.591 117.545 115.700 0.424 0.000 2.579 605 S HA 0.151 4.621 4.470 -0.000 0.000 0.275 605 S C 1.707 176.377 174.600 0.117 0.000 1.345 605 S CA 0.110 58.303 58.200 -0.012 0.000 1.031 605 S CB 0.383 63.664 63.200 0.135 0.000 0.892 605 S HN 1.434 nan 8.310 nan 0.000 0.529 606 S N 1.957 117.620 115.700 -0.061 0.000 2.442 606 S HA -0.081 4.389 4.470 -0.000 0.000 0.236 606 S C 0.357 175.089 174.600 0.220 0.000 1.007 606 S CA 0.803 59.069 58.200 0.109 0.000 0.965 606 S CB -0.236 62.961 63.200 -0.005 0.000 0.773 606 S HN 0.769 nan 8.310 nan 0.000 0.504 607 D N 1.693 122.148 120.400 0.091 0.000 2.408 607 D HA 0.347 4.987 4.640 -0.000 0.000 0.243 607 D C -2.030 174.183 176.300 -0.145 0.000 1.075 607 D CA -2.502 51.502 54.000 0.006 0.000 0.832 607 D CB 2.220 43.025 40.800 0.008 0.000 1.162 607 D HN -0.042 nan 8.370 nan 0.000 0.515 608 P HA -0.083 nan 4.420 nan 0.000 0.223 608 P C 1.060 178.365 177.300 0.008 0.000 1.151 608 P CA 0.998 63.811 63.100 -0.479 0.000 0.787 608 P CB 0.036 31.539 31.700 -0.329 0.000 0.788 609 T N -4.241 110.231 114.554 -0.137 0.000 3.100 609 T HA 0.095 4.445 4.350 -0.000 0.000 0.253 609 T C 1.643 176.350 174.700 0.011 0.000 1.118 609 T CA 0.235 62.205 62.100 -0.217 0.000 1.058 609 T CB -0.846 67.735 68.868 -0.477 0.000 0.953 609 T HN -0.122 nan 8.240 nan 0.000 0.515 610 V N 0.849 120.839 119.914 0.126 0.000 2.685 610 V HA 0.075 4.195 4.120 -0.000 0.000 0.244 610 V C 1.993 178.368 176.094 0.468 0.000 1.054 610 V CA 1.434 63.959 62.300 0.375 0.000 1.076 610 V CB -0.878 31.147 31.823 0.336 0.000 0.725 610 V HN 0.722 nan 8.190 nan 0.000 0.467 611 T N -0.572 114.156 114.554 0.289 0.000 13.837 611 T HA -0.241 4.109 4.350 -0.000 0.000 0.419 611 T C 0.336 175.265 174.700 0.382 0.000 1.442 611 T CA 1.112 63.348 62.100 0.226 0.000 2.344 611 T CB -1.366 67.663 68.868 0.269 0.000 2.775 611 T HN 1.504 nan 8.240 nan 0.000 0.422 612 A N -0.064 123.058 122.820 0.503 0.000 2.574 612 A HA 0.621 4.941 4.320 -0.000 0.000 0.297 612 A C -2.111 175.811 177.584 0.562 0.000 1.062 612 A CA -0.683 51.660 52.037 0.509 0.000 0.686 612 A CB 1.021 20.197 19.000 0.293 0.000 1.285 612 A HN 0.441 nan 8.150 nan 0.000 0.403 613 W N 0.913 122.450 121.300 0.395 0.000 2.570 613 W HA 0.677 5.337 4.660 -0.000 0.000 0.337 613 W C -0.234 176.496 176.519 0.352 0.000 1.067 613 W CA 0.217 57.720 57.345 0.262 0.000 1.229 613 W CB 1.433 30.835 29.460 -0.095 0.000 1.355 613 W HN 0.748 nan 8.180 nan 0.000 0.555 614 Y N -0.167 120.359 120.300 0.377 0.000 2.638 614 Y HA 0.691 5.241 4.550 -0.000 0.000 0.339 614 Y C -0.929 175.057 175.900 0.144 0.000 1.084 614 Y CA -1.903 56.336 58.100 0.231 0.000 1.068 614 Y CB 1.002 39.513 38.460 0.086 0.000 1.294 614 Y HN 0.463 nan 8.280 nan 0.000 0.480 615 N N -0.223 118.541 118.700 0.106 0.000 2.432 615 N HA 0.339 5.079 4.740 -0.000 0.000 0.292 615 N C -0.943 174.409 175.510 -0.263 0.000 1.193 615 N CA -0.466 52.430 53.050 -0.255 0.000 0.878 615 N CB 1.385 39.502 38.487 -0.616 0.000 1.252 615 N HN 0.828 nan 8.380 nan 0.000 0.520 616 D N -0.694 119.441 120.400 -0.441 0.000 2.525 616 D HA 0.005 4.645 4.640 -0.000 0.000 0.231 616 D C -0.491 175.613 176.300 -0.325 0.000 1.216 616 D CA -0.259 53.566 54.000 -0.290 0.000 0.813 616 D CB -0.481 40.259 40.800 -0.100 0.000 1.108 616 D HN 0.675 nan 8.370 nan 0.000 0.524 617 Y N -0.188 119.915 120.300 -0.329 0.000 3.721 617 Y HA -0.328 4.222 4.550 -0.000 0.000 0.218 617 Y C -0.244 175.610 175.900 -0.075 0.000 1.188 617 Y CA 0.383 58.303 58.100 -0.299 0.000 1.607 617 Y CB -2.455 35.717 38.460 -0.481 0.000 1.496 617 Y HN -0.028 nan 8.280 nan 0.000 0.626 618 F N -2.484 117.463 119.950 -0.004 0.000 2.926 618 F HA -0.355 4.172 4.527 -0.000 0.000 0.288 618 F C 1.395 177.224 175.800 0.049 0.000 0.756 618 F CA 1.180 59.173 58.000 -0.011 0.000 1.292 618 F CB -2.007 36.971 39.000 -0.037 0.000 1.482 618 F HN 0.419 nan 8.300 nan 0.000 0.400 619 T N -3.260 111.399 114.554 0.174 0.000 2.589 619 T HA 0.722 5.072 4.350 -0.000 0.000 0.178 619 T C 0.641 175.403 174.700 0.103 0.000 0.708 619 T CA 0.580 62.782 62.100 0.170 0.000 1.734 619 T CB 1.026 70.040 68.868 0.243 0.000 2.792 619 T HN 0.842 nan 8.240 nan 0.000 0.406 620 S N -0.733 115.024 115.700 0.096 0.000 2.543 620 S HA 0.630 5.100 4.470 -0.000 0.000 0.274 620 S C -1.345 173.303 174.600 0.081 0.000 1.149 620 S CA -0.808 57.434 58.200 0.070 0.000 0.866 620 S CB 1.701 64.931 63.200 0.051 0.000 1.111 620 S HN 0.763 nan 8.310 nan 0.000 0.457 621 T N 2.450 117.059 114.554 0.093 0.000 2.933 621 T HA 0.631 4.981 4.350 -0.000 0.000 0.305 621 T C -1.521 173.192 174.700 0.022 0.000 1.092 621 T CA -0.692 61.455 62.100 0.080 0.000 1.008 621 T CB 1.632 70.597 68.868 0.162 0.000 1.102 621 T HN 0.694 nan 8.240 nan 0.000 0.469 622 N N 2.701 121.374 118.700 -0.044 0.000 2.461 622 N HA 0.475 5.215 4.740 -0.000 0.000 0.284 622 N C -1.564 173.862 175.510 -0.140 0.000 1.049 622 N CA -0.419 52.578 53.050 -0.089 0.000 0.889 622 N CB 0.981 39.445 38.487 -0.039 0.000 1.365 622 N HN 0.578 nan 8.380 nan 0.000 0.499 623 I N 2.412 122.842 120.570 -0.233 0.000 2.418 623 I HA 0.253 4.423 4.170 -0.000 0.000 0.287 623 I C 0.434 176.440 176.117 -0.185 0.000 1.008 623 I CA -0.840 60.336 61.300 -0.207 0.000 1.104 623 I CB 1.683 39.507 38.000 -0.294 0.000 1.264 623 I HN 0.420 nan 8.210 nan 0.000 0.438 624 N N 5.920 124.535 118.700 -0.142 0.000 2.513 624 N HA 0.278 5.018 4.740 -0.000 0.000 0.268 624 N C -1.304 174.036 175.510 -0.283 0.000 1.180 624 N CA -0.001 52.932 53.050 -0.194 0.000 0.948 624 N CB 1.313 39.715 38.487 -0.141 0.000 1.083 624 N HN 0.290 nan 8.380 nan 0.000 0.455 625 V N 3.281 122.881 119.914 -0.524 0.000 2.531 625 V HA 0.369 4.488 4.120 -0.000 0.000 0.301 625 V C -0.295 175.369 176.094 -0.717 0.000 1.034 625 V CA -0.813 61.056 62.300 -0.719 0.000 0.865 625 V CB 1.639 32.829 31.823 -1.055 0.000 0.995 625 V HN 0.614 nan 8.190 nan 0.000 0.424 626 K N 2.949 123.048 120.400 -0.502 0.000 2.221 626 K HA 0.846 5.165 4.320 -0.000 0.000 0.258 626 K C -1.356 175.009 176.600 -0.392 0.000 0.944 626 K CA -0.630 55.433 56.287 -0.374 0.000 0.823 626 K CB 2.379 34.733 32.500 -0.243 0.000 1.113 626 K HN 0.506 nan 8.250 nan 0.000 0.431 627 V N 2.670 122.370 119.914 -0.357 0.000 2.577 627 V HA 0.435 4.555 4.120 -0.000 0.000 0.303 627 V C -0.776 175.105 176.094 -0.355 0.000 1.042 627 V CA -1.005 61.007 62.300 -0.480 0.000 0.872 627 V CB 1.688 33.187 31.823 -0.541 0.000 0.998 627 V HN 0.673 nan 8.190 nan 0.000 0.423 628 K N 3.737 123.865 120.400 -0.455 0.000 2.443 628 K HA 0.694 5.013 4.320 -0.000 0.000 0.252 628 K C -1.701 174.573 176.600 -0.542 0.000 0.933 628 K CA -0.443 55.628 56.287 -0.360 0.000 0.792 628 K CB 2.429 34.813 32.500 -0.193 0.000 1.185 628 K HN 0.491 nan 8.250 nan 0.000 0.425 629 F N 1.941 121.620 119.950 -0.452 0.000 2.450 629 F HA 0.449 4.976 4.527 -0.000 0.000 0.332 629 F C -0.390 175.076 175.800 -0.556 0.000 1.093 629 F CA -0.541 57.246 58.000 -0.355 0.000 1.003 629 F CB 1.055 39.867 39.000 -0.315 0.000 1.151 629 F HN 0.359 nan 8.300 nan 0.000 0.474 630 Y N 0.622 120.981 120.300 0.099 0.000 2.477 630 Y HA 0.329 4.879 4.550 -0.000 0.000 0.347 630 Y C -0.180 175.766 175.900 0.077 0.000 0.981 630 Y CA -1.447 56.689 58.100 0.060 0.000 1.033 630 Y CB 1.377 39.851 38.460 0.024 0.000 1.245 630 Y HN 0.596 nan 8.280 nan 0.000 0.455 631 D N -0.285 120.231 120.400 0.193 0.000 2.440 631 D HA 0.089 4.728 4.640 -0.000 0.000 0.269 631 D C 0.381 176.762 176.300 0.134 0.000 1.249 631 D CA -0.354 53.730 54.000 0.141 0.000 1.055 631 D CB 0.551 41.410 40.800 0.099 0.000 1.104 631 D HN 0.643 nan 8.370 nan 0.000 0.561 632 E N -1.223 119.037 120.200 0.100 0.000 2.338 632 E HA -0.127 4.222 4.350 -0.000 0.000 0.197 632 E C 1.084 177.726 176.600 0.068 0.000 1.007 632 E CA 0.785 57.233 56.400 0.081 0.000 0.849 632 E CB -0.045 29.693 29.700 0.064 0.000 0.774 632 E HN 0.430 nan 8.360 nan 0.000 0.506 633 E N -0.554 119.689 120.200 0.073 0.000 2.479 633 E HA 0.072 4.422 4.350 -0.000 0.000 0.193 633 E C 0.868 177.509 176.600 0.069 0.000 1.049 633 E CA 0.483 56.920 56.400 0.060 0.000 0.870 633 E CB 0.517 30.251 29.700 0.056 0.000 0.944 633 E HN 0.303 nan 8.360 nan 0.000 0.492 634 G N 0.802 109.661 108.800 0.098 0.000 2.160 634 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.251 634 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.251 634 G C -0.079 174.948 174.900 0.211 0.000 1.008 634 G CA 0.043 45.207 45.100 0.106 0.000 0.724 634 G HN 0.117 nan 8.290 nan 0.000 0.514 635 Q N -0.522 119.404 119.800 0.211 0.000 2.243 635 Q HA 0.539 4.879 4.340 -0.000 0.000 0.252 635 Q C 0.574 176.681 176.000 0.180 0.000 0.909 635 Q CA -0.997 54.921 55.803 0.191 0.000 0.922 635 Q CB 1.814 30.608 28.738 0.093 0.000 1.215 635 Q HN 0.428 nan 8.270 nan 0.000 0.427 636 L N 2.543 123.813 121.223 0.078 0.000 2.578 636 L HA 0.012 4.352 4.340 -0.000 0.000 0.279 636 L C -0.374 176.375 176.870 -0.202 0.000 1.227 636 L CA 1.112 55.764 54.840 -0.313 0.000 0.900 636 L CB 0.142 42.063 42.059 -0.230 0.000 1.144 636 L HN 0.606 nan 8.230 nan 0.000 0.496 637 M N 4.622 124.063 119.600 -0.265 0.000 2.404 637 M HA 0.309 4.789 4.480 -0.000 0.000 0.338 637 M C -0.297 175.874 176.300 -0.216 0.000 1.150 637 M CA -0.519 54.680 55.300 -0.169 0.000 1.016 637 M CB 1.550 34.071 32.600 -0.131 0.000 1.672 637 M HN 0.557 nan 8.290 nan 0.000 0.448 638 N N 3.239 121.812 118.700 -0.212 0.000 2.501 638 N HA 0.294 5.034 4.740 -0.000 0.000 0.245 638 N C -0.603 174.616 175.510 -0.484 0.000 0.974 638 N CA -0.141 52.761 53.050 -0.247 0.000 0.941 638 N CB 0.645 39.049 38.487 -0.138 0.000 1.122 638 N HN 0.720 nan 8.380 nan 0.000 0.507 639 L N 2.168 123.014 121.223 -0.628 0.000 2.715 639 L HA 0.148 4.488 4.340 -0.000 0.000 0.238 639 L C 0.474 176.944 176.870 -0.667 0.000 1.212 639 L CA -0.052 54.079 54.840 -1.182 0.000 1.017 639 L CB -0.758 40.742 42.059 -0.931 0.000 1.269 639 L HN 0.328 nan 8.230 nan 0.000 0.452 640 T N 1.045 115.404 114.554 -0.325 0.000 2.822 640 T HA 0.196 4.546 4.350 -0.000 0.000 0.288 640 T C 1.270 176.028 174.700 0.095 0.000 0.991 640 T CA 1.329 63.387 62.100 -0.070 0.000 1.176 640 T CB 0.800 69.652 68.868 -0.028 0.000 0.951 640 T HN 0.750 nan 8.240 nan 0.000 0.526 641 G N 2.974 111.835 108.800 0.101 0.000 2.258 641 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.233 641 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.233 641 G C 0.558 175.577 174.900 0.198 0.000 1.006 641 G CA -0.091 45.105 45.100 0.159 0.000 0.620 641 G HN 1.134 nan 8.290 nan 0.000 0.511 642 G N 0.260 109.205 108.800 0.243 0.000 2.484 642 G HA2 0.470 4.429 3.960 -0.000 0.000 0.235 642 G HA3 0.470 4.429 3.960 -0.000 0.000 0.235 642 G C 0.181 175.140 174.900 0.100 0.000 1.282 642 G CA 0.023 45.253 45.100 0.217 0.000 0.857 642 G HN 0.835 nan 8.290 nan 0.000 0.571 643 L N 1.732 122.991 121.223 0.060 0.000 2.282 643 L HA 0.499 4.839 4.340 -0.000 0.000 0.288 643 L C 0.349 177.166 176.870 -0.088 0.000 1.033 643 L CA -1.073 53.775 54.840 0.013 0.000 0.807 643 L CB 1.572 43.640 42.059 0.015 0.000 1.209 643 L HN 0.444 nan 8.230 nan 0.000 0.423 644 V N 0.027 119.842 119.914 -0.165 0.000 2.667 644 V HA 0.538 4.658 4.120 -0.000 0.000 0.308 644 V C -0.431 175.364 176.094 -0.499 0.000 1.048 644 V CA -0.788 61.259 62.300 -0.421 0.000 0.928 644 V CB 1.852 33.322 31.823 -0.589 0.000 1.004 644 V HN 0.797 nan 8.190 nan 0.000 0.444 645 N N 2.824 121.193 118.700 -0.551 0.000 2.462 645 N HA 0.433 5.173 4.740 -0.000 0.000 0.242 645 N C -1.383 173.806 175.510 -0.535 0.000 1.010 645 N CA -0.431 52.373 53.050 -0.410 0.000 0.939 645 N CB 0.417 38.731 38.487 -0.288 0.000 1.127 645 N HN 0.608 nan 8.380 nan 0.000 0.509 646 F N 2.438 122.256 119.950 -0.219 0.000 2.335 646 F HA 0.341 4.868 4.527 -0.000 0.000 0.365 646 F C 0.814 176.449 175.800 -0.276 0.000 1.122 646 F CA -0.526 57.296 58.000 -0.297 0.000 1.151 646 F CB 0.424 39.292 39.000 -0.219 0.000 1.282 646 F HN 0.402 nan 8.300 nan 0.000 0.513 647 S N 0.346 115.928 115.700 -0.197 0.000 2.715 647 S HA 0.590 5.060 4.470 -0.000 0.000 0.307 647 S C 0.409 174.908 174.600 -0.168 0.000 1.119 647 S CA -0.501 57.604 58.200 -0.158 0.000 0.937 647 S CB 1.583 64.665 63.200 -0.197 0.000 1.150 647 S HN 0.681 nan 8.310 nan 0.000 0.521 648 S N -0.417 115.297 115.700 0.024 0.000 3.614 648 S HA -0.140 4.330 4.470 -0.000 0.000 0.360 648 S C -0.236 174.405 174.600 0.068 0.000 1.023 648 S CA 0.204 58.469 58.200 0.109 0.000 1.114 648 S CB -2.071 61.060 63.200 -0.114 0.000 0.907 648 S HN 0.666 nan 8.310 nan 0.000 0.470 649 L N 2.489 123.765 121.223 0.088 0.000 2.422 649 L HA 0.306 4.646 4.340 -0.000 0.000 0.256 649 L C 0.479 177.435 176.870 0.143 0.000 1.202 649 L CA -0.616 54.260 54.840 0.060 0.000 1.119 649 L CB -0.261 41.801 42.059 0.006 0.000 1.383 649 L HN 0.328 nan 8.230 nan 0.000 0.411 650 N N 2.449 121.266 118.700 0.195 0.000 2.492 650 N HA 0.291 5.031 4.740 -0.000 0.000 0.260 650 N C -0.209 175.395 175.510 0.157 0.000 1.215 650 N CA -0.046 53.148 53.050 0.240 0.000 0.923 650 N CB 0.694 39.295 38.487 0.189 0.000 1.092 650 N HN 0.399 nan 8.380 nan 0.000 0.448 651 R N 0.735 121.334 120.500 0.166 0.000 2.575 651 R HA 0.513 4.853 4.340 -0.000 0.000 0.293 651 R C 0.066 176.451 176.300 0.142 0.000 0.983 651 R CA -0.306 55.870 56.100 0.126 0.000 0.887 651 R CB 0.969 31.332 30.300 0.105 0.000 1.184 651 R HN 0.747 nan 8.270 nan 0.000 0.445 652 G N 3.059 111.931 108.800 0.119 0.000 2.141 652 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.242 652 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.242 652 G C -0.094 174.880 174.900 0.123 0.000 0.982 652 G CA 0.344 45.514 45.100 0.116 0.000 0.662 652 G HN 0.736 nan 8.290 nan 0.000 0.527 653 N N 0.861 119.640 118.700 0.131 0.000 2.376 653 N HA 0.387 5.127 4.740 -0.000 0.000 0.249 653 N C 0.904 176.501 175.510 0.144 0.000 1.140 653 N CA 0.505 53.632 53.050 0.128 0.000 0.870 653 N CB 0.107 38.667 38.487 0.122 0.000 1.124 653 N HN 0.632 nan 8.380 nan 0.000 0.505 654 G N 0.043 108.924 108.800 0.136 0.000 2.621 654 G HA2 0.242 4.202 3.960 -0.000 0.000 0.271 654 G HA3 0.242 4.202 3.960 -0.000 0.000 0.271 654 G C -0.468 174.514 174.900 0.137 0.000 1.236 654 G CA -0.514 44.684 45.100 0.163 0.000 0.958 654 G HN 0.288 nan 8.290 nan 0.000 0.512 655 S N -0.993 114.765 115.700 0.095 0.000 2.505 655 S HA 0.351 4.821 4.470 -0.000 0.000 0.276 655 S C 1.623 176.185 174.600 -0.064 0.000 1.274 655 S CA 0.154 58.354 58.200 -0.000 0.000 1.053 655 S CB 0.875 63.962 63.200 -0.189 0.000 0.919 655 S HN 1.014 nan 8.310 nan 0.000 0.490 656 G N 3.105 111.898 108.800 -0.013 0.000 2.653 656 G HA2 0.107 4.067 3.960 -0.000 0.000 0.212 656 G HA3 0.107 4.067 3.960 -0.000 0.000 0.212 656 G C 1.101 175.971 174.900 -0.050 0.000 1.138 656 G CA 0.489 45.578 45.100 -0.018 0.000 0.782 656 G HN 1.004 nan 8.290 nan 0.000 0.535 657 A N -0.585 122.175 122.820 -0.100 0.000 2.115 657 A HA 0.474 4.794 4.320 -0.000 0.000 0.211 657 A C 1.993 179.479 177.584 -0.163 0.000 1.169 657 A CA 0.441 52.410 52.037 -0.114 0.000 0.787 657 A CB 0.168 19.096 19.000 -0.120 0.000 0.858 657 A HN 0.274 nan 8.150 nan 0.000 0.474 658 I N -1.179 119.243 120.570 -0.246 0.000 2.900 658 I HA 0.233 4.403 4.170 -0.000 0.000 0.251 658 I C -0.339 175.715 176.117 -0.104 0.000 1.102 658 I CA 0.890 62.047 61.300 -0.237 0.000 1.457 658 I CB 0.567 38.272 38.000 -0.492 0.000 1.285 658 I HN 0.171 nan 8.210 nan 0.000 0.459 659 D N -0.981 119.372 120.400 -0.078 0.000 2.419 659 D HA 0.049 4.689 4.640 -0.000 0.000 0.194 659 D C 0.089 176.399 176.300 0.017 0.000 1.096 659 D CA -0.176 53.817 54.000 -0.012 0.000 0.821 659 D CB 0.904 41.712 40.800 0.014 0.000 3.027 659 D HN -0.263 nan 8.370 nan 0.000 0.479 660 K N 1.089 121.506 120.400 0.029 0.000 2.148 660 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 660 K C 0.461 177.102 176.600 0.070 0.000 1.050 660 K CA 0.667 56.986 56.287 0.053 0.000 0.942 660 K CB 0.024 32.554 32.500 0.051 0.000 0.724 660 K HN 0.349 nan 8.250 nan 0.000 0.446 661 D N 1.205 121.641 120.400 0.060 0.000 2.982 661 D HA 0.091 4.731 4.640 -0.000 0.000 0.238 661 D C -0.706 175.633 176.300 0.064 0.000 1.168 661 D CA -0.136 53.901 54.000 0.062 0.000 0.947 661 D CB -0.336 40.493 40.800 0.049 0.000 1.147 661 D HN 0.097 nan 8.370 nan 0.000 0.450 662 A N 1.055 123.926 122.820 0.084 0.000 2.483 662 A HA 0.401 4.721 4.320 -0.000 0.000 0.238 662 A C 0.165 177.787 177.584 0.064 0.000 1.070 662 A CA 0.095 52.184 52.037 0.086 0.000 0.770 662 A CB 0.268 19.339 19.000 0.119 0.000 1.008 662 A HN 0.494 nan 8.150 nan 0.000 0.497 663 I N 1.480 122.072 120.570 0.036 0.000 2.478 663 I HA 0.266 4.436 4.170 -0.000 0.000 0.287 663 I C -0.461 175.667 176.117 0.019 0.000 1.042 663 I CA -0.178 61.129 61.300 0.011 0.000 1.067 663 I CB 2.013 39.966 38.000 -0.078 0.000 1.233 663 I HN 0.710 nan 8.210 nan 0.000 0.431 664 E N 4.621 124.854 120.200 0.055 0.000 2.191 664 E HA 0.600 4.950 4.350 -0.000 0.000 0.278 664 E C -0.686 175.977 176.600 0.105 0.000 0.972 664 E CA -0.486 55.968 56.400 0.091 0.000 0.804 664 E CB 2.016 31.772 29.700 0.094 0.000 1.110 664 E HN 0.687 nan 8.360 nan 0.000 0.394 665 S N 0.852 116.636 115.700 0.141 0.000 2.651 665 S HA 0.619 5.089 4.470 -0.000 0.000 0.279 665 S C -1.126 173.607 174.600 0.222 0.000 1.148 665 S CA -0.934 57.361 58.200 0.158 0.000 0.837 665 S CB 1.828 65.059 63.200 0.052 0.000 1.138 665 S HN 0.309 nan 8.310 nan 0.000 0.478 666 V N 1.137 121.145 119.914 0.157 0.000 2.540 666 V HA 0.757 4.877 4.120 -0.000 0.000 0.302 666 V C -1.020 175.170 176.094 0.159 0.000 1.035 666 V CA -0.571 61.795 62.300 0.110 0.000 0.873 666 V CB 1.441 33.099 31.823 -0.275 0.000 0.992 666 V HN 1.013 nan 8.190 nan 0.000 0.428 667 R N 4.028 124.639 120.500 0.184 0.000 2.854 667 R HA 0.552 4.892 4.340 -0.000 0.000 0.271 667 R C 0.085 176.524 176.300 0.231 0.000 0.996 667 R CA -0.481 55.745 56.100 0.210 0.000 0.961 667 R CB 1.269 31.653 30.300 0.141 0.000 1.182 667 R HN 0.933 nan 8.270 nan 0.000 0.479 668 N N 0.121 118.955 118.700 0.224 0.000 2.735 668 N HA -0.250 4.490 4.740 -0.000 0.000 0.248 668 N C -0.921 174.730 175.510 0.235 0.000 1.083 668 N CA 0.350 53.506 53.050 0.176 0.000 0.703 668 N CB -1.061 37.489 38.487 0.105 0.000 1.005 668 N HN 0.351 nan 8.380 nan 0.000 0.550 669 F N 2.573 122.576 119.950 0.089 0.000 2.543 669 F HA 0.174 4.701 4.527 -0.000 0.000 0.375 669 F C 1.477 177.278 175.800 0.002 0.000 1.075 669 F CA -1.278 56.756 58.000 0.056 0.000 1.225 669 F CB 0.473 39.362 39.000 -0.184 0.000 1.099 669 F HN 0.208 nan 8.300 nan 0.000 0.561 670 N N 3.218 121.787 118.700 -0.220 0.000 2.449 670 N HA 0.113 4.853 4.740 -0.000 0.000 0.191 670 N C 0.499 175.601 175.510 -0.681 0.000 1.161 670 N CA 0.491 53.333 53.050 -0.347 0.000 0.863 670 N CB -0.228 38.173 38.487 -0.144 0.000 0.980 670 N HN 0.599 nan 8.380 nan 0.000 0.458 671 G N -0.273 107.521 108.800 -1.676 0.000 2.857 671 G HA2 0.473 4.433 3.960 -0.000 0.000 0.217 671 G HA3 0.473 4.433 3.960 -0.000 0.000 0.217 671 G C -1.092 173.244 174.900 -0.941 0.000 1.357 671 G CA -1.011 43.300 45.100 -1.315 0.000 1.033 671 G HN 0.348 nan 8.290 nan 0.000 0.571 672 R N -0.817 119.485 120.500 -0.330 0.000 2.437 672 R HA 0.473 4.813 4.340 -0.000 0.000 0.310 672 R C -1.389 175.045 176.300 0.223 0.000 0.955 672 R CA -0.605 55.462 56.100 -0.055 0.000 0.851 672 R CB 0.728 31.028 30.300 -0.000 0.000 1.161 672 R HN 0.435 nan 8.270 nan 0.000 0.446 673 Y N 4.151 124.663 120.300 0.354 0.000 2.346 673 Y HA 0.258 4.807 4.550 -0.000 0.000 0.330 673 Y C 0.471 176.477 175.900 0.177 0.000 1.178 673 Y CA -0.285 57.999 58.100 0.307 0.000 1.331 673 Y CB 0.894 39.486 38.460 0.220 0.000 1.253 673 Y HN 0.396 nan 8.280 nan 0.000 0.529 674 I N 5.772 126.543 120.570 0.335 0.000 2.390 674 I HA 0.275 4.445 4.170 -0.000 0.000 0.283 674 I C -2.443 173.757 176.117 0.138 0.000 1.016 674 I CA -2.338 59.076 61.300 0.190 0.000 1.151 674 I CB 1.331 39.416 38.000 0.141 0.000 1.293 674 I HN 0.327 nan 8.210 nan 0.000 0.458 675 P HA 0.064 nan 4.420 nan 0.000 0.262 675 P C -0.296 177.027 177.300 0.038 0.000 1.182 675 P CA 0.311 63.434 63.100 0.038 0.000 0.761 675 P CB 0.402 32.109 31.700 0.011 0.000 0.795 676 I N 1.919 122.511 120.570 0.038 0.000 2.416 676 I HA 0.039 4.209 4.170 -0.000 0.000 0.288 676 I C 0.769 176.902 176.117 0.027 0.000 1.051 676 I CA -0.135 61.185 61.300 0.034 0.000 1.375 676 I CB 0.416 38.465 38.000 0.080 0.000 1.407 676 I HN 0.266 nan 8.210 nan 0.000 0.516 677 S N 4.555 120.243 115.700 -0.019 0.000 2.537 677 S HA 0.214 4.684 4.470 -0.000 0.000 0.286 677 S C 1.174 175.768 174.600 -0.011 0.000 1.299 677 S CA 0.565 58.753 58.200 -0.021 0.000 1.067 677 S CB 0.822 63.998 63.200 -0.040 0.000 0.864 677 S HN 1.107 nan 8.310 nan 0.000 0.494 678 G N 2.268 111.125 108.800 0.095 0.000 2.179 678 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 678 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 678 G C 0.295 175.501 174.900 0.510 0.000 0.977 678 G CA 0.361 45.617 45.100 0.261 0.000 0.641 678 G HN 0.910 nan 8.290 nan 0.000 0.533 679 S N 0.224 116.151 115.700 0.378 0.000 2.580 679 S HA 0.541 5.011 4.470 -0.000 0.000 0.274 679 S C 1.906 176.513 174.600 0.011 0.000 1.329 679 S CA 0.865 59.243 58.200 0.297 0.000 1.036 679 S CB 1.144 64.451 63.200 0.179 0.000 0.919 679 S HN 1.435 nan 8.310 nan 0.000 0.515 680 S N 3.964 119.457 115.700 -0.345 0.000 2.515 680 S HA 0.077 4.547 4.470 -0.000 0.000 0.231 680 S C 0.668 175.129 174.600 -0.232 0.000 0.987 680 S CA 0.154 58.136 58.200 -0.363 0.000 0.936 680 S CB -0.397 62.360 63.200 -0.738 0.000 0.766 680 S HN 0.629 nan 8.310 nan 0.000 0.528 681 I N 2.978 123.418 120.570 -0.218 0.000 2.312 681 I HA 0.462 4.632 4.170 -0.000 0.000 0.291 681 I C 0.183 176.193 176.117 -0.178 0.000 1.031 681 I CA -0.208 60.986 61.300 -0.176 0.000 1.293 681 I CB 0.481 38.377 38.000 -0.172 0.000 1.403 681 I HN 0.142 nan 8.210 nan 0.000 0.484 682 K N 6.389 126.661 120.400 -0.214 0.000 2.350 682 K HA 0.643 4.963 4.320 -0.000 0.000 0.241 682 K C -0.483 175.848 176.600 -0.449 0.000 0.994 682 K CA -0.910 55.195 56.287 -0.304 0.000 0.839 682 K CB 2.655 34.956 32.500 -0.331 0.000 1.244 682 K HN 0.371 nan 8.250 nan 0.000 0.443 683 I N 1.904 122.199 120.570 -0.458 0.000 2.396 683 I HA 0.215 4.385 4.170 -0.000 0.000 0.292 683 I C 0.003 175.789 176.117 -0.551 0.000 0.999 683 I CA -0.260 60.820 61.300 -0.366 0.000 1.310 683 I CB 0.645 38.569 38.000 -0.127 0.000 1.404 683 I HN 0.471 nan 8.210 nan 0.000 0.496 684 H N 1.842 120.822 119.070 -0.150 0.000 2.906 684 H HA 0.322 4.877 4.556 -0.000 0.000 0.337 684 H C -0.663 174.689 175.328 0.039 0.000 1.257 684 H CA -0.922 55.075 56.048 -0.086 0.000 1.192 684 H CB 0.839 30.505 29.762 -0.160 0.000 1.912 684 H HN 0.590 nan 8.280 nan 0.000 0.573 685 E N 0.206 120.534 120.200 0.213 0.000 2.409 685 E HA 0.015 4.365 4.350 -0.000 0.000 0.257 685 E C -0.681 176.022 176.600 0.172 0.000 1.150 685 E CA -0.213 56.280 56.400 0.155 0.000 0.942 685 E CB 0.159 29.931 29.700 0.121 0.000 0.979 685 E HN 0.721 nan 8.360 nan 0.000 0.447 686 N N 1.056 119.837 118.700 0.134 0.000 2.727 686 N HA -0.271 4.469 4.740 -0.000 0.000 0.249 686 N C -0.968 174.648 175.510 0.177 0.000 1.048 686 N CA 0.673 53.801 53.050 0.130 0.000 0.714 686 N CB -1.446 37.110 38.487 0.115 0.000 0.959 686 N HN 0.741 nan 8.380 nan 0.000 0.544 687 N N -0.634 118.186 118.700 0.201 0.000 2.669 687 N HA -0.197 4.543 4.740 -0.000 0.000 0.266 687 N C -1.556 174.240 175.510 0.476 0.000 1.024 687 N CA 1.412 54.646 53.050 0.307 0.000 0.766 687 N CB -0.548 38.050 38.487 0.186 0.000 0.898 687 N HN 0.467 nan 8.380 nan 0.000 0.548 688 S N -0.158 115.779 115.700 0.396 0.000 2.513 688 S HA 0.866 5.336 4.470 -0.000 0.000 0.299 688 S C -0.322 174.366 174.600 0.148 0.000 1.087 688 S CA -0.254 58.154 58.200 0.347 0.000 1.012 688 S CB 2.101 65.519 63.200 0.363 0.000 1.044 688 S HN 0.543 nan 8.310 nan 0.000 0.485 689 A N 2.523 125.357 122.820 0.024 0.000 2.330 689 A HA 0.894 5.213 4.320 -0.000 0.000 0.313 689 A C -1.117 176.506 177.584 0.065 0.000 1.124 689 A CA -0.692 51.204 52.037 -0.235 0.000 0.774 689 A CB 0.423 18.998 19.000 -0.709 0.000 1.198 689 A HN 1.002 nan 8.150 nan 0.000 0.465 690 Y N -1.196 119.106 120.300 0.003 0.000 2.741 690 Y HA 0.719 5.269 4.550 -0.000 0.000 0.339 690 Y C -0.146 175.771 175.900 0.028 0.000 1.226 690 Y CA -0.960 57.128 58.100 -0.021 0.000 1.072 690 Y CB 0.542 38.971 38.460 -0.053 0.000 1.331 690 Y HN 1.007 nan 8.280 nan 0.000 0.453 691 A N 0.905 123.826 122.820 0.169 0.000 2.371 691 A HA 0.359 4.679 4.320 -0.000 0.000 0.257 691 A C 0.136 177.824 177.584 0.175 0.000 1.089 691 A CA 0.007 52.087 52.037 0.072 0.000 0.794 691 A CB 0.010 19.004 19.000 -0.010 0.000 1.029 691 A HN 0.791 nan 8.150 nan 0.000 0.488 692 D N 0.006 120.471 120.400 0.108 0.000 2.348 692 D HA 0.090 4.730 4.640 -0.000 0.000 0.211 692 D C 0.668 177.032 176.300 0.106 0.000 0.998 692 D CA 1.505 55.587 54.000 0.136 0.000 0.873 692 D CB 0.173 41.039 40.800 0.110 0.000 0.925 692 D HN 0.633 nan 8.370 nan 0.000 0.524 693 S N -1.959 113.791 115.700 0.083 0.000 2.727 693 S HA 0.271 4.741 4.470 -0.000 0.000 0.278 693 S C -0.400 174.247 174.600 0.078 0.000 1.186 693 S CA -0.867 57.379 58.200 0.077 0.000 0.836 693 S CB 1.721 64.960 63.200 0.066 0.000 1.186 693 S HN -0.138 nan 8.310 nan 0.000 0.499 694 S N 1.257 117.011 115.700 0.090 0.000 2.596 694 S HA 0.111 4.581 4.470 -0.000 0.000 0.298 694 S C 0.655 175.341 174.600 0.143 0.000 1.255 694 S CA 0.277 58.547 58.200 0.117 0.000 1.083 694 S CB -0.849 62.421 63.200 0.117 0.000 0.837 694 S HN 0.772 nan 8.310 nan 0.000 0.499 695 N N 3.825 122.626 118.700 0.170 0.000 2.234 695 N HA 0.309 5.048 4.740 -0.000 0.000 0.227 695 N C 0.541 176.374 175.510 0.537 0.000 1.151 695 N CA 0.200 53.398 53.050 0.247 0.000 0.865 695 N CB 0.341 38.729 38.487 -0.164 0.000 1.066 695 N HN 0.412 nan 8.380 nan 0.000 0.515 696 A N 0.015 123.059 122.820 0.375 0.000 2.035 696 A HA 0.259 4.578 4.320 -0.000 0.000 0.208 696 A C 0.195 177.929 177.584 0.250 0.000 1.206 696 A CA 0.313 52.547 52.037 0.327 0.000 0.773 696 A CB 0.259 19.389 19.000 0.216 0.000 0.878 696 A HN 0.272 nan 8.150 nan 0.000 0.469 697 E N -0.612 119.709 120.200 0.202 0.000 2.263 697 E HA 0.284 4.634 4.350 -0.000 0.000 0.268 697 E C -0.509 176.160 176.600 0.116 0.000 0.884 697 E CA -0.464 56.020 56.400 0.139 0.000 0.766 697 E CB 1.905 31.665 29.700 0.101 0.000 1.196 697 E HN 0.191 nan 8.360 nan 0.000 0.416 698 K N 0.567 121.020 120.400 0.088 0.000 2.152 698 K HA -0.154 4.165 4.320 -0.000 0.000 0.206 698 K C 1.936 178.555 176.600 0.032 0.000 1.048 698 K CA 1.783 58.094 56.287 0.040 0.000 0.933 698 K CB -0.046 32.457 32.500 0.005 0.000 0.721 698 K HN 0.418 nan 8.250 nan 0.000 0.447 699 S N 0.656 116.380 115.700 0.039 0.000 2.507 699 S HA -0.052 4.418 4.470 -0.000 0.000 0.235 699 S C 1.434 176.056 174.600 0.037 0.000 0.988 699 S CA 0.717 58.936 58.200 0.031 0.000 0.944 699 S CB -0.123 63.096 63.200 0.031 0.000 0.762 699 S HN 0.218 nan 8.310 nan 0.000 0.526 700 L N 0.766 122.020 121.223 0.051 0.000 2.965 700 L HA 0.443 4.783 4.340 -0.000 0.000 0.254 700 L C 1.496 178.401 176.870 0.058 0.000 1.220 700 L CA 0.198 55.070 54.840 0.054 0.000 1.023 700 L CB 0.135 42.232 42.059 0.063 0.000 1.355 700 L HN 0.551 nan 8.230 nan 0.000 0.545 701 G N -0.012 108.817 108.800 0.048 0.000 2.194 701 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.236 701 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.236 701 G C 0.554 175.487 174.900 0.055 0.000 0.987 701 G CA -0.098 45.026 45.100 0.040 0.000 0.635 701 G HN 0.483 nan 8.290 nan 0.000 0.520 702 A N 0.290 123.168 122.820 0.097 0.000 2.587 702 A HA 0.491 4.811 4.320 -0.000 0.000 0.235 702 A C 1.436 179.012 177.584 -0.012 0.000 1.044 702 A CA 1.620 53.746 52.037 0.150 0.000 0.754 702 A CB -0.011 19.145 19.000 0.260 0.000 0.968 702 A HN 0.798 nan 8.150 nan 0.000 0.509 703 R N 1.561 121.981 120.500 -0.133 0.000 2.096 703 R HA -0.111 4.229 4.340 -0.000 0.000 0.240 703 R C -0.109 175.723 176.300 -0.780 0.000 1.139 703 R CA 1.642 57.373 56.100 -0.616 0.000 0.952 703 R CB 0.056 29.753 30.300 -1.005 0.000 0.854 703 R HN 0.796 nan 8.270 nan 0.000 0.436 704 W N 0.302 121.414 121.300 -0.313 0.000 2.936 704 W HA 0.354 5.014 4.660 -0.000 0.000 0.338 704 W C -0.852 175.796 176.519 0.214 0.000 1.121 704 W CA -1.105 56.211 57.345 -0.048 0.000 1.209 704 W CB 0.869 30.307 29.460 -0.036 0.000 1.420 704 W HN 0.009 nan 8.180 nan 0.000 0.516 705 N N 0.791 119.718 118.700 0.378 0.000 2.453 705 N HA 0.003 4.743 4.740 -0.000 0.000 0.253 705 N C 1.160 176.826 175.510 0.260 0.000 1.252 705 N CA 0.578 53.802 53.050 0.289 0.000 0.917 705 N CB 0.840 39.421 38.487 0.156 0.000 1.117 705 N HN 0.273 nan 8.380 nan 0.000 0.442 706 T N 0.713 115.341 114.554 0.124 0.000 2.649 706 T HA -0.226 4.123 4.350 -0.000 0.000 0.268 706 T C 1.959 176.371 174.700 -0.480 0.000 1.036 706 T CA 2.289 64.226 62.100 -0.271 0.000 1.157 706 T CB -0.392 68.378 68.868 -0.164 0.000 0.861 706 T HN 0.742 nan 8.240 nan 0.000 0.445 707 S N 1.467 117.045 115.700 -0.203 0.000 2.442 707 S HA -0.092 4.377 4.470 -0.000 0.000 0.236 707 S C 1.656 176.159 174.600 -0.163 0.000 1.007 707 S CA 1.023 59.116 58.200 -0.179 0.000 0.965 707 S CB -0.387 62.763 63.200 -0.084 0.000 0.773 707 S HN 0.622 nan 8.310 nan 0.000 0.504 708 E N 0.038 120.181 120.200 -0.095 0.000 2.478 708 E HA 0.090 4.440 4.350 -0.000 0.000 0.194 708 E C 1.435 177.942 176.600 -0.154 0.000 1.045 708 E CA 0.628 56.999 56.400 -0.049 0.000 0.868 708 E CB 0.028 29.817 29.700 0.149 0.000 0.885 708 E HN 0.967 nan 8.360 nan 0.000 0.505 709 W N -1.126 120.051 121.300 -0.205 0.000 2.926 709 W HA 0.247 4.907 4.660 -0.000 0.000 0.221 709 W C 0.060 176.473 176.519 -0.177 0.000 1.030 709 W CA -0.286 56.868 57.345 -0.317 0.000 1.330 709 W CB 0.054 29.297 29.460 -0.362 0.000 0.787 709 W HN -0.158 nan 8.180 nan 0.000 0.736 710 D N 3.682 123.529 120.400 -0.922 0.000 2.896 710 D HA 0.200 4.840 4.640 -0.000 0.000 0.240 710 D C -0.098 175.986 176.300 -0.361 0.000 1.193 710 D CA 0.728 54.161 54.000 -0.945 0.000 0.983 710 D CB 0.075 39.914 40.800 -1.601 0.000 1.074 710 D HN 0.082 nan 8.370 nan 0.000 0.496 711 T N -3.109 111.346 114.554 -0.164 0.000 2.901 711 T HA 0.328 4.678 4.350 -0.000 0.000 0.293 711 T C 1.485 176.186 174.700 0.001 0.000 1.084 711 T CA -0.251 61.815 62.100 -0.058 0.000 1.008 711 T CB 1.309 70.138 68.868 -0.065 0.000 1.170 711 T HN 0.013 nan 8.240 nan 0.000 0.509 712 T N -0.646 113.934 114.554 0.043 0.000 2.881 712 T HA -0.028 4.322 4.350 -0.000 0.000 0.270 712 T C 1.664 176.371 174.700 0.011 0.000 1.068 712 T CA 1.309 63.434 62.100 0.041 0.000 1.131 712 T CB -0.522 68.394 68.868 0.081 0.000 0.871 712 T HN 0.498 nan 8.240 nan 0.000 0.479 713 S N 0.642 116.341 115.700 -0.001 0.000 2.539 713 S HA 0.329 4.799 4.470 -0.000 0.000 0.221 713 S C 0.810 175.395 174.600 -0.024 0.000 0.987 713 S CA -0.372 57.822 58.200 -0.011 0.000 0.929 713 S CB 0.185 63.378 63.200 -0.011 0.000 0.832 713 S HN 0.605 nan 8.310 nan 0.000 0.492 714 S N 3.659 119.335 115.700 -0.041 0.000 2.544 714 S HA 0.084 4.554 4.470 -0.000 0.000 0.290 714 S C -1.438 173.118 174.600 -0.074 0.000 1.276 714 S CA -1.142 57.012 58.200 -0.076 0.000 1.075 714 S CB 0.711 63.845 63.200 -0.111 0.000 0.849 714 S HN 0.137 nan 8.310 nan 0.000 0.494 715 P HA -0.036 nan 4.420 nan 0.000 0.228 715 P C 0.099 177.353 177.300 -0.075 0.000 1.151 715 P CA 0.834 63.920 63.100 -0.023 0.000 0.770 715 P CB -0.029 31.668 31.700 -0.004 0.000 0.786 716 N N 0.134 118.614 118.700 -0.367 0.000 2.203 716 N HA -0.016 4.724 4.740 -0.000 0.000 0.207 716 N C 1.081 176.069 175.510 -0.871 0.000 1.130 716 N CA 0.045 52.525 53.050 -0.950 0.000 0.861 716 N CB -0.492 37.091 38.487 -1.506 0.000 1.005 716 N HN 0.260 nan 8.380 nan 0.000 0.507 717 N N 1.376 119.883 118.700 -0.323 0.000 2.453 717 N HA -0.153 4.586 4.740 -0.000 0.000 0.183 717 N C 1.600 177.062 175.510 -0.080 0.000 1.041 717 N CA 0.480 53.513 53.050 -0.029 0.000 0.900 717 N CB -0.817 37.713 38.487 0.072 0.000 0.961 717 N HN 0.464 nan 8.380 nan 0.000 0.443 718 W N -0.579 120.711 121.300 -0.017 0.000 2.387 718 W HA -0.144 4.516 4.660 -0.000 0.000 0.272 718 W C 1.220 177.692 176.519 -0.078 0.000 1.224 718 W CA 0.146 57.461 57.345 -0.049 0.000 1.210 718 W CB -1.224 28.203 29.460 -0.054 0.000 1.125 718 W HN -0.001 nan 8.180 nan 0.000 0.572 719 Y N 2.857 122.656 120.300 -0.835 0.000 2.333 719 Y HA 0.066 4.615 4.550 -0.000 0.000 0.290 719 Y C 2.311 177.719 175.900 -0.820 0.000 1.144 719 Y CA 1.977 59.539 58.100 -0.898 0.000 1.228 719 Y CB -0.694 37.034 38.460 -1.219 0.000 0.985 719 Y HN -0.096 nan 8.280 nan 0.000 0.542 720 G N -0.539 107.632 108.800 -1.047 0.000 3.707 720 G HA2 0.515 4.475 3.960 -0.000 0.000 0.286 720 G HA3 0.515 4.475 3.960 -0.000 0.000 0.286 720 G C -0.442 174.293 174.900 -0.274 0.000 1.112 720 G CA 0.272 44.827 45.100 -0.908 0.000 0.861 720 G HN 0.512 nan 8.290 nan 0.000 0.534 721 A N -0.056 122.661 122.820 -0.172 0.000 2.423 721 A HA 0.874 5.194 4.320 -0.000 0.000 0.304 721 A C -1.354 176.218 177.584 -0.021 0.000 1.104 721 A CA -0.757 51.249 52.037 -0.050 0.000 0.757 721 A CB 1.921 20.924 19.000 0.006 0.000 1.313 721 A HN 0.352 nan 8.150 nan 0.000 0.423 722 I N 0.475 121.056 120.570 0.019 0.000 2.828 722 I HA 0.580 4.750 4.170 -0.000 0.000 0.302 722 I C -1.227 174.971 176.117 0.136 0.000 1.101 722 I CA -0.946 60.387 61.300 0.055 0.000 1.031 722 I CB 2.227 40.202 38.000 -0.042 0.000 1.231 722 I HN 0.422 nan 8.210 nan 0.000 0.427 723 V N 4.777 124.780 119.914 0.148 0.000 2.509 723 V HA 0.607 4.727 4.120 -0.000 0.000 0.284 723 V C 0.513 176.775 176.094 0.279 0.000 1.047 723 V CA -0.265 62.114 62.300 0.132 0.000 0.952 723 V CB 1.304 33.176 31.823 0.083 0.000 0.988 723 V HN 0.852 nan 8.190 nan 0.000 0.469 724 G N 2.840 111.741 108.800 0.170 0.000 2.416 724 G HA2 0.564 4.524 3.960 -0.000 0.000 0.324 724 G HA3 0.564 4.524 3.960 -0.000 0.000 0.324 724 G C -0.784 174.304 174.900 0.315 0.000 1.194 724 G CA -0.359 44.927 45.100 0.310 0.000 0.922 724 G HN 0.698 nan 8.290 nan 0.000 0.467 725 E N 2.716 123.155 120.200 0.400 0.000 2.109 725 E HA 0.301 4.651 4.350 -0.000 0.000 0.278 725 E C 0.144 176.883 176.600 0.232 0.000 0.954 725 E CA -0.579 55.967 56.400 0.243 0.000 0.779 725 E CB 0.862 30.658 29.700 0.159 0.000 1.093 725 E HN 0.387 nan 8.360 nan 0.000 0.401 726 I N 3.824 124.509 120.570 0.192 0.000 2.648 726 I HA -0.029 4.141 4.170 -0.000 0.000 0.284 726 I C 1.371 177.492 176.117 0.007 0.000 1.153 726 I CA 0.549 61.920 61.300 0.117 0.000 1.426 726 I CB 0.901 38.938 38.000 0.062 0.000 1.381 726 I HN 0.688 nan 8.210 nan 0.000 0.571 727 T N 0.953 115.475 114.554 -0.053 0.000 3.009 727 T HA 0.243 4.593 4.350 -0.000 0.000 0.267 727 T C 0.448 175.105 174.700 -0.073 0.000 0.942 727 T CA -0.312 61.746 62.100 -0.070 0.000 0.883 727 T CB 0.568 69.370 68.868 -0.110 0.000 1.192 727 T HN 0.464 nan 8.240 nan 0.000 0.524 728 Q N 1.073 120.829 119.800 -0.073 0.000 2.451 728 Q HA 0.513 4.853 4.340 -0.000 0.000 0.281 728 Q C 0.820 176.777 176.000 -0.071 0.000 1.099 728 Q CA -0.059 55.702 55.803 -0.070 0.000 0.806 728 Q CB 2.133 30.829 28.738 -0.070 0.000 1.419 728 Q HN 0.278 nan 8.270 nan 0.000 0.427 729 S N -0.219 115.432 115.700 -0.083 0.000 2.406 729 S HA -0.074 4.396 4.470 -0.000 0.000 0.228 729 S C 0.542 175.088 174.600 -0.090 0.000 1.020 729 S CA 0.750 58.888 58.200 -0.104 0.000 0.965 729 S CB 0.111 63.242 63.200 -0.115 0.000 0.798 729 S HN 0.570 nan 8.310 nan 0.000 0.488 730 E N 0.812 120.967 120.200 -0.075 0.000 2.115 730 E HA 0.438 4.787 4.350 -0.000 0.000 0.282 730 E C -1.059 175.520 176.600 -0.035 0.000 0.987 730 E CA -0.527 55.830 56.400 -0.072 0.000 0.797 730 E CB 0.548 30.201 29.700 -0.078 0.000 1.086 730 E HN 0.436 nan 8.360 nan 0.000 0.397 731 I N 3.021 123.595 120.570 0.007 0.000 2.472 731 I HA 0.164 4.334 4.170 -0.000 0.000 0.290 731 I C 0.271 176.406 176.117 0.030 0.000 1.016 731 I CA -0.024 61.346 61.300 0.116 0.000 1.348 731 I CB 1.631 39.811 38.000 0.300 0.000 1.417 731 I HN 0.310 nan 8.210 nan 0.000 0.521 732 S N 6.088 121.864 115.700 0.127 0.000 2.575 732 S HA 0.830 5.300 4.470 -0.000 0.000 0.278 732 S C -0.994 173.745 174.600 0.231 0.000 1.139 732 S CA -0.529 57.656 58.200 -0.026 0.000 0.954 732 S CB 0.751 63.917 63.200 -0.057 0.000 1.054 732 S HN 0.461 nan 8.310 nan 0.000 0.483 733 F N 1.187 121.200 119.950 0.104 0.000 2.741 733 F HA 0.700 5.226 4.527 -0.000 0.000 0.313 733 F C -1.300 174.487 175.800 -0.021 0.000 1.153 733 F CA -1.226 56.849 58.000 0.124 0.000 0.931 733 F CB 0.672 39.783 39.000 0.186 0.000 1.335 733 F HN 0.379 nan 8.300 nan 0.000 0.460 734 N N 1.183 119.993 118.700 0.184 0.000 2.372 734 N HA 0.573 5.313 4.740 -0.000 0.000 0.285 734 N C -1.271 174.269 175.510 0.050 0.000 1.008 734 N CA -0.665 52.396 53.050 0.019 0.000 0.880 734 N CB 1.879 40.367 38.487 0.001 0.000 1.239 734 N HN 0.632 nan 8.380 nan 0.000 0.484 735 M N 1.834 121.346 119.600 -0.146 0.000 2.146 735 M HA 0.521 5.001 4.480 -0.000 0.000 0.352 735 M C -0.198 176.028 176.300 -0.123 0.000 1.343 735 M CA -0.281 54.895 55.300 -0.206 0.000 1.115 735 M CB 0.703 32.981 32.600 -0.536 0.000 1.657 735 M HN 0.511 nan 8.290 nan 0.000 0.471 736 A N 2.647 125.520 122.820 0.088 0.000 2.422 736 A HA 0.850 5.170 4.320 -0.000 0.000 0.302 736 A C -0.560 177.130 177.584 0.177 0.000 1.041 736 A CA -0.640 51.447 52.037 0.083 0.000 0.708 736 A CB 1.513 20.526 19.000 0.022 0.000 1.257 736 A HN 0.791 nan 8.150 nan 0.000 0.414 737 S N 0.424 116.238 115.700 0.190 0.000 2.595 737 S HA 0.859 5.329 4.470 -0.000 0.000 0.281 737 S C -0.625 174.010 174.600 0.058 0.000 1.117 737 S CA -0.425 57.858 58.200 0.139 0.000 0.873 737 S CB 1.840 65.140 63.200 0.167 0.000 1.108 737 S HN 1.618 nan 8.310 nan 0.000 0.477 738 S N 0.601 116.315 115.700 0.022 0.000 2.672 738 S HA 0.527 4.996 4.470 -0.000 0.000 0.291 738 S C -0.796 173.831 174.600 0.044 0.000 1.145 738 S CA -0.641 57.572 58.200 0.021 0.000 1.013 738 S CB 0.011 63.204 63.200 -0.012 0.000 1.017 738 S HN 0.907 nan 8.310 nan 0.000 0.487 739 K N 2.028 122.473 120.400 0.075 0.000 3.160 739 K HA -0.133 4.187 4.320 -0.000 0.000 0.280 739 K C 0.678 177.399 176.600 0.201 0.000 1.154 739 K CA 1.021 57.419 56.287 0.186 0.000 0.822 739 K CB -1.953 30.649 32.500 0.170 0.000 1.239 739 K HN 0.466 nan 8.250 nan 0.000 0.489 740 S N -1.342 114.319 115.700 -0.065 0.000 2.483 740 S HA 0.195 4.665 4.470 -0.000 0.000 0.221 740 S C 1.727 175.968 174.600 -0.598 0.000 1.030 740 S CA 0.590 58.697 58.200 -0.155 0.000 0.925 740 S CB 0.578 63.710 63.200 -0.113 0.000 0.795 740 S HN 0.786 nan 8.310 nan 0.000 0.511 741 G N 2.230 110.322 108.800 -1.181 0.000 5.426 741 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.297 741 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.297 741 G C -0.138 174.431 174.900 -0.551 0.000 1.422 741 G CA 0.226 44.411 45.100 -1.524 0.000 0.938 741 G HN 0.481 nan 8.290 nan 0.000 0.754 742 N N 0.791 119.397 118.700 -0.158 0.000 2.321 742 N HA 0.727 5.467 4.740 -0.000 0.000 0.299 742 N C -0.940 174.607 175.510 0.061 0.000 1.048 742 N CA -0.259 52.829 53.050 0.064 0.000 0.836 742 N CB 1.730 40.373 38.487 0.260 0.000 1.269 742 N HN 0.460 nan 8.380 nan 0.000 0.486 743 I N 1.087 121.596 120.570 -0.102 0.000 2.499 743 I HA 0.290 4.460 4.170 -0.000 0.000 0.288 743 I C -0.952 174.928 176.117 -0.395 0.000 1.048 743 I CA -0.667 60.413 61.300 -0.367 0.000 1.062 743 I CB 1.671 39.139 38.000 -0.885 0.000 1.238 743 I HN 0.411 nan 8.210 nan 0.000 0.426 744 W N 8.187 128.926 121.300 -0.936 0.000 2.361 744 W HA 0.513 5.173 4.660 -0.000 0.000 0.309 744 W C -1.708 174.573 176.519 -0.397 0.000 1.122 744 W CA -1.587 54.993 57.345 -1.274 0.000 1.208 744 W CB 0.996 29.428 29.460 -1.713 0.000 1.246 744 W HN 0.347 nan 8.180 nan 0.000 0.490 745 F N 5.840 125.604 119.950 -0.311 0.000 2.500 745 F HA 0.641 5.168 4.527 -0.000 0.000 0.349 745 F C -0.194 175.440 175.800 -0.276 0.000 1.127 745 F CA -0.739 57.124 58.000 -0.229 0.000 0.998 745 F CB 0.700 39.819 39.000 0.197 0.000 1.237 745 F HN 0.438 nan 8.300 nan 0.000 0.439 746 A N 5.826 128.235 122.820 -0.685 0.000 2.274 746 A HA 0.559 4.878 4.320 -0.000 0.000 0.309 746 A C -1.691 175.868 177.584 -0.042 0.000 1.226 746 A CA -0.351 51.468 52.037 -0.364 0.000 0.853 746 A CB 0.287 18.820 19.000 -0.778 0.000 1.146 746 A HN 0.695 nan 8.150 nan 0.000 0.518 747 F N 4.273 124.302 119.950 0.130 0.000 2.427 747 F HA 0.575 5.102 4.527 -0.000 0.000 0.348 747 F C -0.176 175.760 175.800 0.226 0.000 1.125 747 F CA -0.479 57.663 58.000 0.238 0.000 0.989 747 F CB 1.182 40.563 39.000 0.635 0.000 1.165 747 F HN 0.833 nan 8.300 nan 0.000 0.442 748 N N 0.558 118.969 118.700 -0.481 0.000 3.179 748 N HA 0.233 4.972 4.740 -0.000 0.000 0.250 748 N C -0.881 174.396 175.510 -0.389 0.000 1.507 748 N CA -0.282 52.546 53.050 -0.369 0.000 0.883 748 N CB 0.927 39.197 38.487 -0.361 0.000 1.435 748 N HN 0.128 nan 8.380 nan 0.000 0.532 749 S N -1.726 113.846 115.700 -0.212 0.000 2.577 749 S HA 0.159 4.629 4.470 -0.000 0.000 0.219 749 S C -0.375 174.140 174.600 -0.140 0.000 0.962 749 S CA -0.528 57.577 58.200 -0.159 0.000 0.921 749 S CB -0.787 62.391 63.200 -0.038 0.000 0.789 749 S HN 0.493 nan 8.310 nan 0.000 0.497 750 N N 3.525 122.130 118.700 -0.159 0.000 2.744 750 N HA 0.152 4.892 4.740 -0.000 0.000 0.290 750 N C -0.457 174.987 175.510 -0.108 0.000 1.206 750 N CA 0.048 53.029 53.050 -0.116 0.000 1.119 750 N CB -0.054 38.368 38.487 -0.109 0.000 1.449 750 N HN 0.381 nan 8.380 nan 0.000 0.514 751 I N 1.772 122.288 120.570 -0.090 0.000 2.668 751 I HA -0.069 4.101 4.170 -0.000 0.000 0.285 751 I C 1.479 177.570 176.117 -0.043 0.000 1.168 751 I CA 0.119 61.375 61.300 -0.073 0.000 1.424 751 I CB 0.223 38.190 38.000 -0.055 0.000 1.377 751 I HN 0.202 nan 8.210 nan 0.000 0.560 752 N N 4.247 122.936 118.700 -0.019 0.000 2.416 752 N HA 0.024 4.764 4.740 -0.000 0.000 0.177 752 N C 0.705 176.258 175.510 0.072 0.000 1.036 752 N CA 0.187 53.262 53.050 0.041 0.000 0.901 752 N CB 0.091 38.620 38.487 0.071 0.000 0.976 752 N HN 0.742 nan 8.380 nan 0.000 0.444 753 A N 0.815 123.640 122.820 0.009 0.000 2.507 753 A HA 0.214 4.534 4.320 -0.000 0.000 0.235 753 A C 0.395 177.865 177.584 -0.191 0.000 1.070 753 A CA -0.087 51.897 52.037 -0.089 0.000 0.768 753 A CB -0.049 18.898 19.000 -0.088 0.000 1.011 753 A HN 0.191 nan 8.150 nan 0.000 0.502 754 I N 0.756 121.070 120.570 -0.427 0.000 2.428 754 I HA 0.441 4.611 4.170 -0.000 0.000 0.289 754 I C 1.375 177.125 176.117 -0.611 0.000 1.019 754 I CA 0.822 61.780 61.300 -0.571 0.000 1.351 754 I CB 0.984 38.414 38.000 -0.951 0.000 1.412 754 I HN 1.017 nan 8.210 nan 0.000 0.513 755 G N 4.341 112.953 108.800 -0.315 0.000 2.198 755 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.257 755 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.257 755 G C -0.141 174.730 174.900 -0.048 0.000 1.042 755 G CA -0.383 44.645 45.100 -0.119 0.000 0.791 755 G HN 0.433 nan 8.290 nan 0.000 0.502 756 V N 2.670 122.546 119.914 -0.063 0.000 2.368 756 V HA 0.408 4.528 4.120 -0.000 0.000 0.266 756 V C -0.887 175.211 176.094 0.007 0.000 1.045 756 V CA -1.155 61.135 62.300 -0.017 0.000 0.899 756 V CB 1.093 32.903 31.823 -0.021 0.000 1.006 756 V HN 0.352 nan 8.190 nan 0.000 0.470 757 P HA 0.260 nan 4.420 nan 0.000 0.278 757 P C -0.124 177.241 177.300 0.108 0.000 1.238 757 P CA -0.310 62.838 63.100 0.079 0.000 0.794 757 P CB 0.692 32.462 31.700 0.117 0.000 0.955 758 T N 2.386 116.983 114.554 0.071 0.000 2.851 758 T HA 0.090 4.440 4.350 -0.000 0.000 0.298 758 T C 0.398 175.090 174.700 -0.013 0.000 0.977 758 T CA -0.102 62.012 62.100 0.024 0.000 1.126 758 T CB 0.170 69.038 68.868 0.001 0.000 0.916 758 T HN 0.295 nan 8.240 nan 0.000 0.529 759 K N 5.457 125.794 120.400 -0.105 0.000 2.349 759 K HA 0.187 4.507 4.320 -0.000 0.000 0.289 759 K C -2.089 174.354 176.600 -0.262 0.000 1.064 759 K CA -1.734 54.333 56.287 -0.368 0.000 0.947 759 K CB 0.464 32.788 32.500 -0.292 0.000 1.007 759 K HN 0.330 nan 8.250 nan 0.000 0.478 760 P HA 0.041 nan 4.420 nan 0.000 0.272 760 P C -0.872 176.501 177.300 0.121 0.000 1.230 760 P CA -0.413 62.690 63.100 0.004 0.000 0.788 760 P CB 0.872 32.601 31.700 0.049 0.000 0.949 761 V N 1.176 121.161 119.914 0.119 0.000 2.448 761 V HA 0.493 4.613 4.120 -0.000 0.000 0.295 761 V C 0.554 176.494 176.094 -0.257 0.000 1.025 761 V CA -1.064 61.214 62.300 -0.037 0.000 0.859 761 V CB 1.092 32.859 31.823 -0.094 0.000 0.988 761 V HN 0.746 nan 8.190 nan 0.000 0.431 762 A N 7.001 129.491 122.820 -0.550 0.000 2.454 762 A HA 0.655 4.975 4.320 -0.000 0.000 0.260 762 A C -1.063 176.244 177.584 -0.461 0.000 1.106 762 A CA -0.715 50.753 52.037 -0.949 0.000 0.780 762 A CB -0.430 18.090 19.000 -0.800 0.000 1.044 762 A HN 0.794 nan 8.150 nan 0.000 0.498 763 P HA 0.000 nan 4.420 nan 0.000 0.216 763 P CA 0.000 62.975 63.100 -0.208 0.000 0.800 763 P CB 0.000 31.608 31.700 -0.153 0.000 0.726