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 1hwl_1_A DATA FIRST_RESID 442 DATA SEQUENCE PRPNEECXXX XXXXXXXXXF LSDAEIIQLV NAKHIPAYKL ETLIETHERG DATA SEQUENCE VSIRRQLLSK KLSEPSSLQY LPYRDYNYSL VMGACCENVI GYMPIPVGVA DATA SEQUENCE GPLCLDEKEF QVPMATTEGC LVASTNRGCR AIGLGGGASS RVLADGMTRG DATA SEQUENCE PVVRLPRACD SAEVKAWLET SEGFAVIKEA FDSTSRFARL QKLHTSIAGR DATA SEQUENCE NLYIRFQSRS GDAMGMNMIS KGTEKALSKL HEYFPEMQIL AVSGNYCTDK DATA SEQUENCE KPAAINWIEG RGKSVVCEAV IPAKVVREVL KTTTEAMIEV NINKNLVGSA DATA SEQUENCE MAGSIGGYNA HAANIVTAIY IACGQDAAQN VGSSNCITLM EASGPTNEDL DATA SEQUENCE YISCTMPSIE IGTVGGGTNL LPQQACLQML GVQGACKDNP GENARQLARI DATA SEQUENCE VCGTVMAGEL SLMAALAAG 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 442 P HA 0.000 nan 4.420 nan 0.000 0.216 442 P C 0.000 177.297 177.300 -0.005 0.000 1.155 442 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 442 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 443 R N 2.301 122.799 120.500 -0.003 0.000 2.694 443 R HA 0.412 4.676 4.340 -0.127 0.000 0.268 443 R C -2.177 174.121 176.300 -0.002 0.000 1.061 443 R CA -1.264 54.835 56.100 -0.002 0.000 1.133 443 R CB 0.004 30.305 30.300 0.002 0.000 1.020 443 R HN 0.184 nan 8.270 nan 0.000 0.475 444 P HA 0.007 nan 4.420 nan 0.000 0.269 444 P C -0.104 177.194 177.300 -0.005 0.000 1.209 444 P CA -0.167 62.929 63.100 -0.006 0.000 0.776 444 P CB 0.567 32.264 31.700 -0.005 0.000 0.876 445 N N 1.609 120.302 118.700 -0.011 0.000 2.137 445 N HA -0.209 4.455 4.740 -0.127 0.000 0.190 445 N C 1.494 176.999 175.510 -0.007 0.000 1.017 445 N CA 1.296 54.338 53.050 -0.014 0.000 0.859 445 N CB -0.353 38.118 38.487 -0.027 0.000 1.002 445 N HN 0.624 nan 8.380 nan 0.000 0.428 446 E N 1.098 121.294 120.200 -0.006 0.000 2.110 446 E HA -0.152 4.121 4.350 -0.127 0.000 0.193 446 E C 1.361 177.965 176.600 0.007 0.000 0.988 446 E CA 0.859 57.258 56.400 -0.002 0.000 0.804 446 E CB 0.122 29.821 29.700 -0.003 0.000 0.745 446 E HN 0.426 nan 8.360 nan 0.000 0.458 447 E N -0.108 120.098 120.200 0.010 0.000 2.110 447 E HA -0.127 4.147 4.350 -0.127 0.000 0.193 447 E C 0.994 177.615 176.600 0.035 0.000 0.988 447 E CA 0.565 56.977 56.400 0.019 0.000 0.804 447 E CB 0.029 29.737 29.700 0.013 0.000 0.745 447 E HN 0.281 nan 8.360 nan 0.000 0.458 462 L N -0.623 120.687 121.223 0.144 0.000 2.778 462 L HA 0.605 4.868 4.340 -0.127 0.000 0.246 462 L C 0.120 177.009 176.870 0.032 0.000 1.820 462 L CA -0.570 54.305 54.840 0.059 0.000 1.986 462 L CB 0.258 42.388 42.059 0.118 0.000 2.298 462 L HN -0.092 nan 8.230 nan 0.000 0.580 463 S N -1.105 114.611 115.700 0.027 0.000 2.565 463 S HA 0.279 4.673 4.470 -0.127 0.000 0.290 463 S C 0.133 174.744 174.600 0.019 0.000 1.150 463 S CA -0.448 57.761 58.200 0.016 0.000 1.058 463 S CB 0.934 64.138 63.200 0.006 0.000 1.032 463 S HN 0.500 nan 8.310 nan 0.000 0.510 464 D N 3.148 123.557 120.400 0.015 0.000 2.104 464 D HA -0.047 4.517 4.640 -0.127 0.000 0.194 464 D C 2.107 178.409 176.300 0.003 0.000 0.994 464 D CA 1.918 55.924 54.000 0.011 0.000 0.830 464 D CB -0.502 40.304 40.800 0.010 0.000 0.959 464 D HN 0.656 nan 8.370 nan 0.000 0.452 465 A N 0.569 123.389 122.820 0.000 0.000 1.978 465 A HA -0.221 4.023 4.320 -0.127 0.000 0.220 465 A C 2.023 179.604 177.584 -0.005 0.000 1.170 465 A CA 1.621 53.656 52.037 -0.005 0.000 0.636 465 A CB -0.510 18.487 19.000 -0.005 0.000 0.810 465 A HN 0.245 nan 8.150 nan 0.000 0.448 466 E N -0.470 119.730 120.200 0.001 0.000 2.107 466 E HA -0.065 4.209 4.350 -0.127 0.000 0.191 466 E C 1.819 178.420 176.600 0.002 0.000 0.982 466 E CA 0.967 57.369 56.400 0.003 0.000 0.809 466 E CB -0.206 29.503 29.700 0.013 0.000 0.756 466 E HN 0.717 nan 8.360 nan 0.000 0.459 467 I N 0.952 121.526 120.570 0.006 0.000 2.252 467 I HA -0.255 3.839 4.170 -0.127 0.000 0.245 467 I C 2.281 178.388 176.117 -0.017 0.000 1.102 467 I CA 0.978 62.277 61.300 -0.001 0.000 1.385 467 I CB -0.224 37.780 38.000 0.005 0.000 1.064 467 I HN 0.105 nan 8.210 nan 0.000 0.414 468 I N 0.416 120.976 120.570 -0.017 0.000 2.179 468 I HA -0.340 3.753 4.170 -0.127 0.000 0.242 468 I C 2.734 178.833 176.117 -0.030 0.000 1.088 468 I CA 1.566 62.852 61.300 -0.023 0.000 1.357 468 I CB -0.505 37.483 38.000 -0.020 0.000 1.051 468 I HN 0.368 nan 8.210 nan 0.000 0.409 469 Q N 0.719 120.502 119.800 -0.027 0.000 2.170 469 Q HA -0.219 4.045 4.340 -0.127 0.000 0.203 469 Q C 2.344 178.314 176.000 -0.050 0.000 0.976 469 Q CA 1.310 57.092 55.803 -0.035 0.000 0.858 469 Q CB 0.108 28.831 28.738 -0.026 0.000 0.907 469 Q HN 0.408 nan 8.270 nan 0.000 0.433 470 L N 0.198 121.395 121.223 -0.043 0.000 2.005 470 L HA -0.122 4.142 4.340 -0.127 0.000 0.207 470 L C 2.417 179.244 176.870 -0.071 0.000 1.072 470 L CA 1.138 55.947 54.840 -0.052 0.000 0.744 470 L CB -1.106 40.932 42.059 -0.034 0.000 0.895 470 L HN 0.160 nan 8.230 nan 0.000 0.433 471 V N 0.715 120.594 119.914 -0.059 0.000 2.252 471 V HA -0.339 3.704 4.120 -0.127 0.000 0.249 471 V C 2.431 178.481 176.094 -0.074 0.000 1.056 471 V CA 1.917 64.181 62.300 -0.060 0.000 1.022 471 V CB -0.681 31.115 31.823 -0.046 0.000 0.641 471 V HN 0.496 nan 8.190 nan 0.000 0.445 472 N N 0.276 118.932 118.700 -0.074 0.000 2.043 472 N HA -0.152 4.512 4.740 -0.127 0.000 0.193 472 N C 1.874 177.209 175.510 -0.293 0.000 1.037 472 N CA 1.869 54.864 53.050 -0.092 0.000 0.851 472 N CB -0.629 37.825 38.487 -0.055 0.000 1.027 472 N HN 0.506 nan 8.380 nan 0.000 0.422 473 A N 1.837 124.503 122.820 -0.256 0.000 1.845 473 A HA -0.100 4.144 4.320 -0.127 0.000 0.215 473 A C 1.793 179.125 177.584 -0.420 0.000 1.195 473 A CA 1.426 53.267 52.037 -0.328 0.000 0.616 473 A CB -0.261 18.640 19.000 -0.166 0.000 0.832 473 A HN 0.103 nan 8.150 nan 0.000 0.443 474 K N -0.149 120.111 120.400 -0.234 0.000 2.551 474 K HA 0.001 4.244 4.320 -0.127 0.000 0.192 474 K C -0.327 176.230 176.600 -0.073 0.000 1.027 474 K CA 0.226 56.430 56.287 -0.139 0.000 1.059 474 K CB -0.558 31.897 32.500 -0.075 0.000 0.831 474 K HN 0.636 nan 8.250 nan 0.000 0.508 475 H N -0.064 118.985 119.070 -0.035 0.000 2.655 475 H HA -0.180 4.300 4.556 -0.127 0.000 0.313 475 H C -0.127 175.164 175.328 -0.062 0.000 1.141 475 H CA 0.479 56.502 56.048 -0.041 0.000 1.138 475 H CB -2.285 27.459 29.762 -0.030 0.000 1.446 475 H HN 0.238 nan 8.280 nan 0.000 0.415 476 I N 1.735 122.305 120.570 -0.000 0.000 2.471 476 I HA 0.076 4.170 4.170 -0.127 0.000 0.286 476 I C -1.462 174.586 176.117 -0.114 0.000 1.079 476 I CA -1.462 59.799 61.300 -0.066 0.000 1.398 476 I CB 0.600 38.550 38.000 -0.083 0.000 1.403 476 I HN -0.109 nan 8.210 nan 0.000 0.530 477 P HA 0.049 nan 4.420 nan 0.000 0.268 477 P C 0.402 177.473 177.300 -0.382 0.000 1.205 477 P CA -0.072 62.818 63.100 -0.350 0.000 0.771 477 P CB 1.036 32.314 31.700 -0.703 0.000 0.858 478 A N 3.611 126.308 122.820 -0.205 0.000 1.917 478 A HA -0.247 3.997 4.320 -0.127 0.000 0.219 478 A C 1.769 179.301 177.584 -0.086 0.000 1.182 478 A CA 1.967 53.942 52.037 -0.103 0.000 0.633 478 A CB -1.909 17.085 19.000 -0.011 0.000 0.819 478 A HN 0.771 nan 8.150 nan 0.000 0.448 479 Y N -0.743 119.557 120.300 -0.001 0.000 2.569 479 Y HA 0.046 4.521 4.550 -0.126 0.000 0.293 479 Y C 1.480 177.384 175.900 0.007 0.000 1.144 479 Y CA 1.163 59.265 58.100 0.002 0.000 1.321 479 Y CB -0.494 37.969 38.460 0.005 0.000 0.982 479 Y HN 0.212 nan 8.280 nan 0.000 0.558 480 K N 0.635 120.918 120.400 -0.195 0.000 2.417 480 K HA 0.197 4.440 4.320 -0.127 0.000 0.196 480 K C 1.342 177.917 176.600 -0.043 0.000 1.023 480 K CA 0.037 56.269 56.287 -0.092 0.000 1.122 480 K CB 0.025 32.410 32.500 -0.191 0.000 0.850 480 K HN 0.404 nan 8.250 nan 0.000 0.521 481 L N 1.113 122.316 121.223 -0.032 0.000 2.191 481 L HA -0.170 4.093 4.340 -0.127 0.000 0.212 481 L C 1.932 178.809 176.870 0.012 0.000 1.103 481 L CA 0.966 55.796 54.840 -0.018 0.000 0.769 481 L CB -0.210 41.838 42.059 -0.018 0.000 0.908 481 L HN 0.195 nan 8.230 nan 0.000 0.438 482 E N -0.277 119.953 120.200 0.050 0.000 2.204 482 E HA -0.142 4.131 4.350 -0.127 0.000 0.195 482 E C 1.514 178.147 176.600 0.056 0.000 0.990 482 E CA 1.508 57.965 56.400 0.095 0.000 0.821 482 E CB -0.340 29.456 29.700 0.159 0.000 0.750 482 E HN 0.495 nan 8.360 nan 0.000 0.477 483 T N -1.603 112.970 114.554 0.031 0.000 3.218 483 T HA 0.504 4.778 4.350 -0.127 0.000 0.241 483 T C 0.919 175.603 174.700 -0.026 0.000 0.929 483 T CA -0.234 61.869 62.100 0.006 0.000 0.979 483 T CB -0.202 68.676 68.868 0.016 0.000 1.129 483 T HN 0.012 nan 8.240 nan 0.000 0.559 484 L N -0.313 120.890 121.223 -0.034 0.000 4.462 484 L HA 0.495 4.758 4.340 -0.127 0.000 0.441 484 L C -0.896 175.945 176.870 -0.049 0.000 1.051 484 L CA -0.017 54.790 54.840 -0.056 0.000 1.640 484 L CB 0.707 42.734 42.059 -0.052 0.000 1.727 484 L HN 0.342 nan 8.230 nan 0.000 0.627 485 I N -0.678 119.872 120.570 -0.032 0.000 2.647 485 I HA 0.195 4.288 4.170 -0.127 0.000 0.295 485 I C 0.627 176.726 176.117 -0.030 0.000 1.078 485 I CA -0.664 60.628 61.300 -0.014 0.000 1.048 485 I CB 2.225 40.226 38.000 0.002 0.000 1.239 485 I HN -0.048 nan 8.210 nan 0.000 0.421 486 E N 1.633 121.831 120.200 -0.003 0.000 2.007 486 E HA -0.148 4.126 4.350 -0.127 0.000 0.203 486 E C 0.811 177.368 176.600 -0.071 0.000 1.020 486 E CA 1.636 58.026 56.400 -0.016 0.000 0.845 486 E CB -0.626 29.091 29.700 0.029 0.000 0.779 486 E HN 0.757 nan 8.360 nan 0.000 0.466 487 T N -1.421 113.111 114.554 -0.036 0.000 2.899 487 T HA 0.135 4.409 4.350 -0.127 0.000 0.284 487 T C 0.723 175.398 174.700 -0.042 0.000 1.004 487 T CA -0.649 61.424 62.100 -0.044 0.000 1.043 487 T CB 0.903 69.795 68.868 0.039 0.000 1.013 487 T HN 0.086 nan 8.240 nan 0.000 0.518 488 H N 0.312 119.429 119.070 0.079 0.000 2.363 488 H HA 0.023 4.503 4.556 -0.126 0.000 0.301 488 H C 2.109 177.435 175.328 -0.004 0.000 1.074 488 H CA 1.823 57.903 56.048 0.053 0.000 1.354 488 H CB -0.051 29.793 29.762 0.136 0.000 1.397 488 H HN 0.914 nan 8.280 nan 0.000 0.516 489 E N 0.734 121.065 120.200 0.219 0.000 2.160 489 E HA -0.177 4.097 4.350 -0.127 0.000 0.195 489 E C 2.058 178.759 176.600 0.167 0.000 0.991 489 E CA 0.775 57.296 56.400 0.201 0.000 0.810 489 E CB 0.276 30.133 29.700 0.261 0.000 0.742 489 E HN 0.113 nan 8.360 nan 0.000 0.466 490 R N -0.522 120.048 120.500 0.117 0.000 2.153 490 R HA 0.015 4.279 4.340 -0.127 0.000 0.218 490 R C 2.241 178.566 176.300 0.042 0.000 1.072 490 R CA 0.936 57.090 56.100 0.091 0.000 0.990 490 R CB -0.885 29.456 30.300 0.068 0.000 0.889 490 R HN 0.299 nan 8.270 nan 0.000 0.452 491 G N 0.816 109.633 108.800 0.028 0.000 2.446 491 G HA2 -0.234 3.650 3.960 -0.127 0.000 0.217 491 G HA3 -0.234 3.650 3.960 -0.127 0.000 0.217 491 G C 1.467 176.342 174.900 -0.041 0.000 1.168 491 G CA 1.178 46.279 45.100 0.001 0.000 0.771 491 G HN 0.317 nan 8.290 nan 0.000 0.551 492 V N -0.343 119.520 119.914 -0.085 0.000 2.453 492 V HA -0.071 3.972 4.120 -0.127 0.000 0.247 492 V C 2.619 178.609 176.094 -0.174 0.000 1.048 492 V CA 2.680 64.893 62.300 -0.144 0.000 1.049 492 V CB -0.368 31.310 31.823 -0.241 0.000 0.672 492 V HN 0.345 nan 8.190 nan 0.000 0.457 493 S N 0.201 115.840 115.700 -0.102 0.000 2.359 493 S HA -0.183 4.210 4.470 -0.127 0.000 0.224 493 S C 1.891 176.414 174.600 -0.128 0.000 1.035 493 S CA 2.311 60.415 58.200 -0.161 0.000 1.018 493 S CB -0.645 62.609 63.200 0.090 0.000 0.876 493 S HN 0.691 nan 8.310 nan 0.000 0.448 494 I N 0.792 121.324 120.570 -0.064 0.000 2.252 494 I HA -0.123 3.971 4.170 -0.127 0.000 0.245 494 I C 2.805 178.881 176.117 -0.068 0.000 1.102 494 I CA 1.349 62.617 61.300 -0.052 0.000 1.385 494 I CB -0.341 37.643 38.000 -0.027 0.000 1.064 494 I HN 0.308 nan 8.210 nan 0.000 0.414 495 R N 1.157 121.611 120.500 -0.075 0.000 2.105 495 R HA -0.168 4.096 4.340 -0.127 0.000 0.239 495 R C 2.437 178.683 176.300 -0.089 0.000 1.135 495 R CA 1.453 57.512 56.100 -0.067 0.000 0.967 495 R CB -0.085 30.182 30.300 -0.055 0.000 0.861 495 R HN 0.244 nan 8.270 nan 0.000 0.442 496 R N -0.031 120.381 120.500 -0.146 0.000 2.081 496 R HA -0.147 4.116 4.340 -0.127 0.000 0.235 496 R C 2.492 178.718 176.300 -0.124 0.000 1.131 496 R CA 2.019 58.016 56.100 -0.171 0.000 0.960 496 R CB -0.242 29.871 30.300 -0.311 0.000 0.856 496 R HN 0.425 nan 8.270 nan 0.000 0.436 497 Q N 0.463 120.197 119.800 -0.111 0.000 2.084 497 Q HA -0.133 4.131 4.340 -0.127 0.000 0.202 497 Q C 2.271 178.240 176.000 -0.053 0.000 0.978 497 Q CA 1.240 56.998 55.803 -0.074 0.000 0.844 497 Q CB -0.131 28.571 28.738 -0.059 0.000 0.898 497 Q HN 0.345 nan 8.270 nan 0.000 0.426 498 L N 0.164 121.358 121.223 -0.049 0.000 2.017 498 L HA -0.217 4.047 4.340 -0.127 0.000 0.208 498 L C 2.380 179.232 176.870 -0.029 0.000 1.073 498 L CA 0.636 55.456 54.840 -0.033 0.000 0.745 498 L CB -0.408 41.633 42.059 -0.030 0.000 0.894 498 L HN 0.263 nan 8.230 nan 0.000 0.432 499 L N -0.713 120.487 121.223 -0.037 0.000 2.046 499 L HA -0.173 4.091 4.340 -0.127 0.000 0.208 499 L C 2.585 179.436 176.870 -0.031 0.000 1.077 499 L CA 1.744 56.565 54.840 -0.031 0.000 0.747 499 L CB -0.543 41.493 42.059 -0.039 0.000 0.896 499 L HN 0.089 nan 8.230 nan 0.000 0.432 500 S N -0.383 115.291 115.700 -0.042 0.000 2.383 500 S HA -0.170 4.224 4.470 -0.127 0.000 0.229 500 S C 1.863 176.448 174.600 -0.026 0.000 1.030 500 S CA 1.105 59.282 58.200 -0.038 0.000 1.002 500 S CB -0.327 62.844 63.200 -0.049 0.000 0.829 500 S HN 0.393 nan 8.310 nan 0.000 0.467 501 K N 1.235 121.621 120.400 -0.023 0.000 2.283 501 K HA 0.052 4.296 4.320 -0.127 0.000 0.202 501 K C 1.407 178.001 176.600 -0.010 0.000 1.048 501 K CA 0.847 57.125 56.287 -0.015 0.000 0.948 501 K CB -0.094 32.398 32.500 -0.013 0.000 0.742 501 K HN 0.365 nan 8.250 nan 0.000 0.458 502 K N 0.241 120.635 120.400 -0.011 0.000 2.374 502 K HA 0.185 4.429 4.320 -0.127 0.000 0.196 502 K C 0.364 176.960 176.600 -0.006 0.000 1.023 502 K CA -0.048 56.236 56.287 -0.006 0.000 1.103 502 K CB 0.355 32.853 32.500 -0.004 0.000 0.848 502 K HN -0.015 nan 8.250 nan 0.000 0.528 503 L N 0.999 122.216 121.223 -0.009 0.000 2.334 503 L HA 0.123 4.386 4.340 -0.127 0.000 0.277 503 L C 1.615 178.482 176.870 -0.006 0.000 1.075 503 L CA -0.430 54.405 54.840 -0.008 0.000 0.804 503 L CB 1.618 43.670 42.059 -0.011 0.000 1.174 503 L HN 0.078 nan 8.230 nan 0.000 0.438 504 S N 0.137 115.835 115.700 -0.003 0.000 2.442 504 S HA -0.088 4.306 4.470 -0.127 0.000 0.236 504 S C 0.703 175.302 174.600 -0.002 0.000 1.007 504 S CA 0.864 59.063 58.200 -0.002 0.000 0.965 504 S CB -0.029 63.170 63.200 -0.000 0.000 0.773 504 S HN 0.649 nan 8.310 nan 0.000 0.504 505 E N 1.267 121.465 120.200 -0.002 0.000 2.518 505 E HA 0.349 4.623 4.350 -0.127 0.000 0.240 505 E C -2.473 174.123 176.600 -0.007 0.000 0.996 505 E CA -2.313 54.086 56.400 -0.002 0.000 0.768 505 E CB 1.778 31.480 29.700 0.004 0.000 1.329 505 E HN 0.082 nan 8.360 nan 0.000 0.408 506 P HA -0.146 nan 4.420 nan 0.000 0.220 506 P C 0.983 178.267 177.300 -0.026 0.000 1.144 506 P CA 1.095 64.183 63.100 -0.019 0.000 0.800 506 P CB 0.305 31.994 31.700 -0.017 0.000 0.772 507 S N -3.046 112.642 115.700 -0.021 0.000 2.634 507 S HA 0.138 4.532 4.470 -0.127 0.000 0.221 507 S C 1.686 176.270 174.600 -0.026 0.000 0.952 507 S CA -0.054 58.127 58.200 -0.031 0.000 0.930 507 S CB -0.820 62.365 63.200 -0.025 0.000 0.780 507 S HN -0.052 nan 8.310 nan 0.000 0.498 508 S N 2.554 118.245 115.700 -0.015 0.000 2.374 508 S HA -0.015 4.378 4.470 -0.127 0.000 0.227 508 S C 1.540 176.137 174.600 -0.006 0.000 1.037 508 S CA 1.469 59.668 58.200 -0.000 0.000 1.024 508 S CB -0.532 62.666 63.200 -0.003 0.000 0.861 508 S HN 0.604 nan 8.310 nan 0.000 0.456 509 L N 1.553 122.754 121.223 -0.037 0.000 2.551 509 L HA -0.023 4.241 4.340 -0.127 0.000 0.228 509 L C 2.489 179.314 176.870 -0.075 0.000 1.153 509 L CA 0.397 55.205 54.840 -0.053 0.000 0.851 509 L CB -0.618 41.390 42.059 -0.086 0.000 0.959 509 L HN 0.409 nan 8.230 nan 0.000 0.451 510 Q N 0.875 120.603 119.800 -0.119 0.000 2.118 510 Q HA -0.265 3.999 4.340 -0.127 0.000 0.211 510 Q C 1.366 177.136 176.000 -0.385 0.000 0.998 510 Q CA 2.217 57.855 55.803 -0.276 0.000 0.872 510 Q CB -0.171 28.334 28.738 -0.388 0.000 0.925 510 Q HN 0.593 nan 8.270 nan 0.000 0.414 511 Y N -0.586 119.713 120.300 -0.001 0.000 2.468 511 Y HA 0.190 4.664 4.550 -0.127 0.000 0.268 511 Y C -0.213 175.669 175.900 -0.029 0.000 1.177 511 Y CA -0.774 57.322 58.100 -0.007 0.000 1.265 511 Y CB 0.750 39.206 38.460 -0.007 0.000 1.103 511 Y HN 0.134 nan 8.280 nan 0.000 0.522 512 L N 4.414 125.667 121.223 0.049 0.000 2.268 512 L HA 0.422 4.686 4.340 -0.127 0.000 0.289 512 L C -2.342 174.501 176.870 -0.044 0.000 1.064 512 L CA -2.451 52.377 54.840 -0.021 0.000 0.824 512 L CB 0.198 42.235 42.059 -0.036 0.000 1.202 512 L HN -0.166 nan 8.230 nan 0.000 0.433 513 P HA 0.072 nan 4.420 nan 0.000 0.270 513 P C -0.937 176.204 177.300 -0.265 0.000 1.223 513 P CA 0.328 63.266 63.100 -0.270 0.000 0.785 513 P CB 0.641 32.009 31.700 -0.553 0.000 0.923 514 Y N -1.874 118.351 120.300 -0.126 0.000 2.604 514 Y HA 0.336 4.810 4.550 -0.128 0.000 0.304 514 Y C 0.460 176.641 175.900 0.468 0.000 0.937 514 Y CA -0.656 57.572 58.100 0.214 0.000 0.999 514 Y CB -0.130 38.411 38.460 0.135 0.000 1.428 514 Y HN 0.015 nan 8.280 nan 0.000 0.586 515 R N 2.862 123.156 120.500 -0.343 0.000 2.539 515 R HA 0.169 4.432 4.340 -0.127 0.000 0.275 515 R C -0.548 175.811 176.300 0.097 0.000 1.077 515 R CA 0.381 56.332 56.100 -0.249 0.000 1.097 515 R CB 0.092 30.140 30.300 -0.420 0.000 1.018 515 R HN 0.292 nan 8.270 nan 0.000 0.483 516 D N 0.202 120.656 120.400 0.089 0.000 2.800 516 D HA -0.252 4.312 4.640 -0.127 0.000 0.232 516 D C -1.001 175.327 176.300 0.047 0.000 1.137 516 D CA 1.248 55.288 54.000 0.067 0.000 0.718 516 D CB -1.353 39.468 40.800 0.037 0.000 1.084 516 D HN 0.450 nan 8.370 nan 0.000 0.432 517 Y N 0.745 120.991 120.300 -0.090 0.000 2.429 517 Y HA 0.414 4.887 4.550 -0.129 0.000 0.342 517 Y C 0.159 175.815 175.900 -0.406 0.000 1.004 517 Y CA -1.416 56.462 58.100 -0.371 0.000 1.075 517 Y CB 1.152 39.242 38.460 -0.617 0.000 1.214 517 Y HN -0.209 nan 8.280 nan 0.000 0.455 518 N N 4.668 122.670 118.700 -1.164 0.000 2.671 518 N HA -0.004 4.660 4.740 -0.127 0.000 0.274 518 N C -0.268 174.861 175.510 -0.636 0.000 1.188 518 N CA 0.514 53.139 53.050 -0.708 0.000 1.065 518 N CB -0.449 37.699 38.487 -0.566 0.000 1.415 518 N HN 0.722 nan 8.380 nan 0.000 0.511 519 Y N 0.261 120.507 120.300 -0.090 0.000 2.571 519 Y HA -0.151 4.323 4.550 -0.126 0.000 0.294 519 Y C 2.436 178.180 175.900 -0.260 0.000 1.141 519 Y CA 0.720 58.805 58.100 -0.025 0.000 1.308 519 Y CB 0.026 38.504 38.460 0.029 0.000 1.002 519 Y HN 0.527 nan 8.280 nan 0.000 0.551 520 S N 0.265 115.897 115.700 -0.113 0.000 2.370 520 S HA -0.226 4.167 4.470 -0.127 0.000 0.226 520 S C 1.793 176.350 174.600 -0.072 0.000 1.033 520 S CA 1.409 59.540 58.200 -0.116 0.000 1.011 520 S CB -0.901 62.333 63.200 0.056 0.000 0.852 520 S HN 0.531 nan 8.310 nan 0.000 0.457 521 L N 0.766 121.949 121.223 -0.067 0.000 2.240 521 L HA 0.054 4.317 4.340 -0.127 0.000 0.211 521 L C 2.586 179.453 176.870 -0.005 0.000 1.106 521 L CA 0.449 55.265 54.840 -0.040 0.000 0.793 521 L CB -0.472 41.548 42.059 -0.066 0.000 0.927 521 L HN 0.244 nan 8.230 nan 0.000 0.446 522 V N -1.059 118.872 119.914 0.027 0.000 2.346 522 V HA -0.091 3.953 4.120 -0.127 0.000 0.244 522 V C 1.433 177.564 176.094 0.063 0.000 1.037 522 V CA 0.706 63.060 62.300 0.090 0.000 1.029 522 V CB -0.259 31.698 31.823 0.225 0.000 0.663 522 V HN 0.250 nan 8.190 nan 0.000 0.454 523 M N 0.660 120.272 119.600 0.021 0.000 2.284 523 M HA 0.211 4.615 4.480 -0.127 0.000 0.351 523 M C 1.411 177.724 176.300 0.021 0.000 1.443 523 M CA 1.026 56.328 55.300 0.004 0.000 1.031 523 M CB -1.294 31.254 32.600 -0.088 0.000 1.893 523 M HN 0.478 nan 8.290 nan 0.000 0.456 524 G N 2.499 111.320 108.800 0.036 0.000 2.179 524 G HA2 -0.130 3.754 3.960 -0.127 0.000 0.257 524 G HA3 -0.130 3.754 3.960 -0.127 0.000 0.257 524 G C 0.547 175.462 174.900 0.024 0.000 1.010 524 G CA 0.806 45.926 45.100 0.033 0.000 0.736 524 G HN 1.083 nan 8.290 nan 0.000 0.513 525 A N -2.837 119.997 122.820 0.024 0.000 1.704 525 A HA 0.465 4.708 4.320 -0.127 0.000 0.205 525 A C 1.727 179.323 177.584 0.021 0.000 1.837 525 A CA 1.614 53.663 52.037 0.019 0.000 1.364 525 A CB -0.197 18.813 19.000 0.016 0.000 1.377 525 A HN 0.894 nan 8.150 nan 0.000 0.390 526 C N -1.003 118.316 119.300 0.032 0.000 3.270 526 C HA 0.600 4.984 4.460 -0.127 0.000 0.369 526 C C 0.640 175.654 174.990 0.040 0.000 1.326 526 C CA -0.017 59.022 59.018 0.035 0.000 1.846 526 C CB -0.562 27.206 27.740 0.045 0.000 2.534 526 C HN 0.694 nan 8.230 nan 0.000 0.649 527 C N 0.669 119.998 119.300 0.048 0.000 3.307 527 C HA 0.630 5.014 4.460 -0.127 0.000 0.333 527 C C -1.994 173.023 174.990 0.044 0.000 1.291 527 C CA -0.251 58.795 59.018 0.047 0.000 1.273 527 C CB 1.214 28.995 27.740 0.069 0.000 1.580 527 C HN 0.516 nan 8.230 nan 0.000 0.481 528 E N 1.416 121.633 120.200 0.029 0.000 2.392 528 E HA 0.524 4.797 4.350 -0.127 0.000 0.269 528 E C -0.253 176.367 176.600 0.033 0.000 0.924 528 E CA -0.493 55.920 56.400 0.023 0.000 0.784 528 E CB 0.773 30.457 29.700 -0.027 0.000 1.292 528 E HN 0.626 nan 8.360 nan 0.000 0.447 529 N N -0.047 118.689 118.700 0.059 0.000 2.727 529 N HA -0.147 4.517 4.740 -0.127 0.000 0.249 529 N C -0.953 174.581 175.510 0.040 0.000 1.048 529 N CA 0.389 53.481 53.050 0.070 0.000 0.714 529 N CB -0.789 37.733 38.487 0.057 0.000 0.959 529 N HN 0.233 nan 8.380 nan 0.000 0.544 530 V N 1.793 121.729 119.914 0.037 0.000 2.540 530 V HA -0.007 4.037 4.120 -0.127 0.000 0.297 530 V C 1.852 177.939 176.094 -0.012 0.000 1.024 530 V CA 0.555 62.876 62.300 0.035 0.000 1.105 530 V CB 0.673 32.540 31.823 0.072 0.000 0.938 530 V HN 0.326 nan 8.190 nan 0.000 0.482 531 I N 1.661 122.233 120.570 0.003 0.000 4.050 531 I HA 0.765 4.859 4.170 -0.127 0.000 0.327 531 I C 0.666 176.776 176.117 -0.011 0.000 1.473 531 I CA 0.264 61.536 61.300 -0.047 0.000 1.124 531 I CB 0.399 38.365 38.000 -0.057 0.000 1.129 531 I HN 0.747 nan 8.210 nan 0.000 0.428 532 G N 1.609 110.478 108.800 0.115 0.000 2.302 532 G HA2 0.140 4.024 3.960 -0.127 0.000 0.264 532 G HA3 0.140 4.024 3.960 -0.127 0.000 0.264 532 G C -1.778 173.222 174.900 0.167 0.000 1.335 532 G CA -0.295 44.924 45.100 0.199 0.000 0.982 532 G HN 0.462 nan 8.290 nan 0.000 0.473 533 Y N -2.419 117.881 120.300 -0.000 0.000 2.562 533 Y HA 0.871 5.344 4.550 -0.128 0.000 0.345 533 Y C -0.480 175.383 175.900 -0.062 0.000 1.045 533 Y CA -1.881 56.137 58.100 -0.137 0.000 1.028 533 Y CB 2.006 40.203 38.460 -0.438 0.000 1.297 533 Y HN 0.776 nan 8.280 nan 0.000 0.463 534 M N 4.200 123.861 119.600 0.101 0.000 2.066 534 M HA 0.590 4.993 4.480 -0.127 0.000 0.340 534 M C -2.995 173.389 176.300 0.139 0.000 1.053 534 M CA -2.788 52.549 55.300 0.062 0.000 0.983 534 M CB 0.877 33.499 32.600 0.037 0.000 1.520 534 M HN 0.493 nan 8.290 nan 0.000 0.428 535 P HA 0.343 nan 4.420 nan 0.000 0.282 535 P C -1.239 176.112 177.300 0.084 0.000 1.274 535 P CA -0.248 62.946 63.100 0.157 0.000 0.770 535 P CB 0.357 32.160 31.700 0.172 0.000 0.867 536 I N 5.081 125.693 120.570 0.070 0.000 2.362 536 I HA 0.304 4.398 4.170 -0.127 0.000 0.289 536 I C -2.130 174.012 176.117 0.042 0.000 0.994 536 I CA -3.224 58.105 61.300 0.048 0.000 1.158 536 I CB 0.825 38.850 38.000 0.041 0.000 1.315 536 I HN 0.153 nan 8.210 nan 0.000 0.451 537 P HA 0.099 nan 4.420 nan 0.000 0.264 537 P C -0.519 176.797 177.300 0.028 0.000 1.193 537 P CA 0.019 63.137 63.100 0.030 0.000 0.763 537 P CB 0.583 32.298 31.700 0.024 0.000 0.810 538 V N 3.652 123.582 119.914 0.027 0.000 2.384 538 V HA 0.641 4.685 4.120 -0.127 0.000 0.287 538 V C 0.800 176.907 176.094 0.022 0.000 1.020 538 V CA -0.200 62.115 62.300 0.024 0.000 0.850 538 V CB 1.428 33.265 31.823 0.024 0.000 0.987 538 V HN 0.760 nan 8.190 nan 0.000 0.436 539 G N 3.246 112.059 108.800 0.021 0.000 2.597 539 G HA2 0.712 4.595 3.960 -0.127 0.000 0.317 539 G HA3 0.712 4.595 3.960 -0.127 0.000 0.317 539 G C -1.304 173.609 174.900 0.022 0.000 1.230 539 G CA -0.641 44.472 45.100 0.020 0.000 0.996 539 G HN 0.534 nan 8.290 nan 0.000 0.490 540 V N -0.054 119.874 119.914 0.022 0.000 2.588 540 V HA 0.741 4.785 4.120 -0.127 0.000 0.304 540 V C 0.070 176.180 176.094 0.027 0.000 1.042 540 V CA -0.748 61.568 62.300 0.026 0.000 0.877 540 V CB 1.420 33.259 31.823 0.027 0.000 0.996 540 V HN 1.147 nan 8.190 nan 0.000 0.425 541 A N 3.057 125.895 122.820 0.031 0.000 2.331 541 A HA 1.042 5.286 4.320 -0.127 0.000 0.320 541 A C 0.155 177.765 177.584 0.043 0.000 1.138 541 A CA 0.140 52.196 52.037 0.032 0.000 0.790 541 A CB 1.515 20.531 19.000 0.027 0.000 1.206 541 A HN 1.774 nan 8.150 nan 0.000 0.470 542 G N 1.562 110.386 108.800 0.041 0.000 2.341 542 G HA2 0.466 4.350 3.960 -0.127 0.000 0.293 542 G HA3 0.466 4.350 3.960 -0.127 0.000 0.293 542 G C -3.406 171.515 174.900 0.035 0.000 1.298 542 G CA -0.383 44.747 45.100 0.049 0.000 0.868 542 G HN 0.719 nan 8.290 nan 0.000 0.540 543 P HA 0.462 nan 4.420 nan 0.000 0.275 543 P C -0.817 176.521 177.300 0.064 0.000 1.228 543 P CA -0.311 62.816 63.100 0.044 0.000 0.786 543 P CB 1.795 33.504 31.700 0.015 0.000 0.927 544 L N 4.267 125.558 121.223 0.114 0.000 2.262 544 L HA 0.288 4.551 4.340 -0.127 0.000 0.288 544 L C -0.624 176.344 176.870 0.163 0.000 1.035 544 L CA -0.500 54.422 54.840 0.137 0.000 0.820 544 L CB -0.009 42.152 42.059 0.169 0.000 1.204 544 L HN 0.363 nan 8.230 nan 0.000 0.424 545 C N 6.321 125.679 119.300 0.098 0.000 2.289 545 C HA 0.539 4.923 4.460 -0.127 0.000 0.340 545 C C -0.036 175.020 174.990 0.109 0.000 1.152 545 C CA -0.634 58.430 59.018 0.076 0.000 1.650 545 C CB -1.031 26.732 27.740 0.038 0.000 2.203 545 C HN 0.674 nan 8.230 nan 0.000 0.511 546 L N 4.300 125.629 121.223 0.177 0.000 2.406 546 L HA 0.460 4.724 4.340 -0.127 0.000 0.272 546 L C -0.134 176.848 176.870 0.186 0.000 0.980 546 L CA 0.499 55.453 54.840 0.191 0.000 0.831 546 L CB 0.934 43.143 42.059 0.249 0.000 1.253 546 L HN 0.688 nan 8.230 nan 0.000 0.406 547 D N 4.159 124.625 120.400 0.111 0.000 2.689 547 D HA -0.244 4.319 4.640 -0.127 0.000 0.237 547 D C 0.127 176.466 176.300 0.065 0.000 1.148 547 D CA 1.270 55.322 54.000 0.087 0.000 0.656 547 D CB -0.444 40.417 40.800 0.102 0.000 1.050 547 D HN 0.971 nan 8.370 nan 0.000 0.426 548 E N -2.110 118.115 120.200 0.042 0.000 2.791 548 E HA -0.267 4.006 4.350 -0.127 0.000 0.271 548 E C 0.062 176.643 176.600 -0.031 0.000 1.044 548 E CA 1.166 57.571 56.400 0.008 0.000 0.814 548 E CB -0.603 29.101 29.700 0.008 0.000 1.400 548 E HN 0.529 nan 8.360 nan 0.000 0.423 549 K N 0.050 120.419 120.400 -0.052 0.000 2.395 549 K HA 0.567 4.811 4.320 -0.127 0.000 0.245 549 K C -0.557 175.869 176.600 -0.290 0.000 1.017 549 K CA -0.778 55.374 56.287 -0.226 0.000 0.852 549 K CB 1.800 34.082 32.500 -0.363 0.000 1.311 549 K HN -0.052 nan 8.250 nan 0.000 0.452 550 E N 1.096 121.018 120.200 -0.463 0.000 2.199 550 E HA 0.361 4.635 4.350 -0.127 0.000 0.265 550 E C -1.424 174.881 176.600 -0.491 0.000 0.882 550 E CA -0.517 55.698 56.400 -0.307 0.000 0.759 550 E CB 1.304 30.911 29.700 -0.155 0.000 1.148 550 E HN 0.243 nan 8.360 nan 0.000 0.412 551 F N 1.371 121.322 119.950 0.002 0.000 2.508 551 F HA 0.294 4.758 4.527 -0.105 0.000 0.325 551 F C 0.266 176.068 175.800 0.003 0.000 1.090 551 F CA -1.016 56.985 58.000 0.002 0.000 0.945 551 F CB 1.699 40.700 39.000 0.003 0.000 1.156 551 F HN 0.120 nan 8.300 nan 0.000 0.463 552 Q N 3.064 122.978 119.800 0.190 0.000 2.431 552 Q HA 0.352 4.616 4.340 -0.127 0.000 0.249 552 Q C -0.841 175.225 176.000 0.111 0.000 1.025 552 Q CA -0.488 55.380 55.803 0.109 0.000 0.835 552 Q CB 1.859 30.636 28.738 0.065 0.000 1.207 552 Q HN 0.393 nan 8.270 nan 0.000 0.490 553 V N 5.662 125.629 119.914 0.089 0.000 2.385 553 V HA 0.255 4.299 4.120 -0.127 0.000 0.269 553 V C -1.894 174.223 176.094 0.038 0.000 1.043 553 V CA -1.541 60.793 62.300 0.057 0.000 0.906 553 V CB 0.892 32.736 31.823 0.036 0.000 0.995 553 V HN 0.512 nan 8.190 nan 0.000 0.467 554 P HA 0.371 nan 4.420 nan 0.000 0.281 554 P C -0.931 176.384 177.300 0.025 0.000 1.252 554 P CA -0.320 62.796 63.100 0.028 0.000 0.778 554 P CB 0.987 32.703 31.700 0.026 0.000 0.895 555 M N 2.551 122.165 119.600 0.023 0.000 2.124 555 M HA 0.441 4.845 4.480 -0.127 0.000 0.280 555 M C -0.437 175.877 176.300 0.022 0.000 0.954 555 M CA -0.623 54.689 55.300 0.021 0.000 0.958 555 M CB 2.459 35.068 32.600 0.013 0.000 1.611 555 M HN 0.283 nan 8.290 nan 0.000 0.449 556 A N 2.616 125.452 122.820 0.027 0.000 2.279 556 A HA 0.761 5.004 4.320 -0.127 0.000 0.306 556 A C -0.150 177.448 177.584 0.023 0.000 1.300 556 A CA -0.168 51.885 52.037 0.028 0.000 0.925 556 A CB 0.561 19.581 19.000 0.034 0.000 1.152 556 A HN 0.751 nan 8.150 nan 0.000 0.544 557 T N 0.129 114.695 114.554 0.020 0.000 2.802 557 T HA 0.527 4.801 4.350 -0.127 0.000 0.311 557 T C 0.415 175.125 174.700 0.016 0.000 1.405 557 T CA 0.373 62.483 62.100 0.016 0.000 1.016 557 T CB 1.332 70.208 68.868 0.012 0.000 1.352 557 T HN 1.058 nan 8.240 nan 0.000 0.498 558 T N -0.899 113.663 114.554 0.013 0.000 3.145 558 T HA 0.390 4.664 4.350 -0.127 0.000 0.281 558 T C 0.190 174.896 174.700 0.010 0.000 1.003 558 T CA -0.292 61.815 62.100 0.011 0.000 0.901 558 T CB -0.008 68.866 68.868 0.010 0.000 1.112 558 T HN 0.553 nan 8.240 nan 0.000 0.535 559 E N 1.487 121.695 120.200 0.012 0.000 2.089 559 E HA 0.511 4.785 4.350 -0.127 0.000 0.284 559 E C 0.512 177.121 176.600 0.015 0.000 1.023 559 E CA -0.755 55.653 56.400 0.014 0.000 0.819 559 E CB 0.533 30.244 29.700 0.019 0.000 1.076 559 E HN 0.504 nan 8.360 nan 0.000 0.396 560 G N 2.539 111.346 108.800 0.011 0.000 2.432 560 G HA2 0.083 3.967 3.960 -0.127 0.000 0.239 560 G HA3 0.083 3.967 3.960 -0.127 0.000 0.239 560 G C 0.554 175.461 174.900 0.013 0.000 1.291 560 G CA -0.003 45.103 45.100 0.010 0.000 0.863 560 G HN 0.943 nan 8.290 nan 0.000 0.560 561 C N 0.969 120.278 119.300 0.014 0.000 5.189 561 C HA -0.194 4.190 4.460 -0.127 0.000 0.253 561 C C 2.294 177.301 174.990 0.029 0.000 1.601 561 C CA 0.527 59.555 59.018 0.016 0.000 1.533 561 C CB -2.094 25.652 27.740 0.009 0.000 2.164 561 C HN 0.843 nan 8.230 nan 0.000 0.604 562 L N 1.622 122.867 121.223 0.037 0.000 2.017 562 L HA -0.029 4.235 4.340 -0.127 0.000 0.208 562 L C 2.292 179.191 176.870 0.048 0.000 1.073 562 L CA 2.642 57.517 54.840 0.058 0.000 0.745 562 L CB -0.638 41.452 42.059 0.052 0.000 0.894 562 L HN 0.327 nan 8.230 nan 0.000 0.432 563 V N 0.212 120.145 119.914 0.031 0.000 2.343 563 V HA -0.266 3.778 4.120 -0.127 0.000 0.247 563 V C 2.821 178.932 176.094 0.027 0.000 1.051 563 V CA 1.578 63.894 62.300 0.026 0.000 1.036 563 V CB -1.424 30.412 31.823 0.021 0.000 0.654 563 V HN 0.616 nan 8.190 nan 0.000 0.451 564 A N -0.675 122.160 122.820 0.025 0.000 1.877 564 A HA -0.244 3.999 4.320 -0.127 0.000 0.216 564 A C 2.567 180.166 177.584 0.026 0.000 1.186 564 A CA 2.299 54.349 52.037 0.022 0.000 0.620 564 A CB -0.833 18.177 19.000 0.017 0.000 0.822 564 A HN 0.474 nan 8.150 nan 0.000 0.443 565 S N -1.030 114.690 115.700 0.034 0.000 2.368 565 S HA -0.137 4.257 4.470 -0.127 0.000 0.225 565 S C 2.051 176.681 174.600 0.051 0.000 1.030 565 S CA 2.160 60.384 58.200 0.040 0.000 0.999 565 S CB -0.578 62.651 63.200 0.049 0.000 0.844 565 S HN 0.631 nan 8.310 nan 0.000 0.459 566 T N 1.745 116.333 114.554 0.057 0.000 2.821 566 T HA -0.055 4.219 4.350 -0.127 0.000 0.267 566 T C 1.736 176.457 174.700 0.034 0.000 1.046 566 T CA 1.472 63.600 62.100 0.046 0.000 1.139 566 T CB -0.617 68.269 68.868 0.029 0.000 0.871 566 T HN 0.469 nan 8.240 nan 0.000 0.454 567 N N 1.021 119.739 118.700 0.030 0.000 2.120 567 N HA -0.073 4.591 4.740 -0.127 0.000 0.188 567 N C 1.915 177.440 175.510 0.024 0.000 1.024 567 N CA 1.074 54.140 53.050 0.026 0.000 0.852 567 N CB -0.157 38.344 38.487 0.023 0.000 1.003 567 N HN 0.307 nan 8.380 nan 0.000 0.424 568 R N -0.466 120.048 120.500 0.023 0.000 2.096 568 R HA -0.062 4.202 4.340 -0.127 0.000 0.235 568 R C 2.092 178.405 176.300 0.021 0.000 1.127 568 R CA 1.640 57.752 56.100 0.020 0.000 0.968 568 R CB -0.686 29.624 30.300 0.017 0.000 0.861 568 R HN 0.313 nan 8.270 nan 0.000 0.440 569 G N 0.187 109.003 108.800 0.026 0.000 2.418 569 G HA2 -0.281 3.602 3.960 -0.127 0.000 0.217 569 G HA3 -0.281 3.602 3.960 -0.127 0.000 0.217 569 G C 1.546 176.459 174.900 0.021 0.000 1.158 569 G CA 0.953 46.068 45.100 0.025 0.000 0.771 569 G HN 0.440 nan 8.290 nan 0.000 0.545 570 C N -0.081 119.234 119.300 0.025 0.000 2.413 570 C HA 0.019 4.403 4.460 -0.127 0.000 0.276 570 C C 2.855 177.860 174.990 0.025 0.000 1.248 570 C CA 0.997 60.032 59.018 0.028 0.000 1.742 570 C CB -0.777 26.984 27.740 0.035 0.000 2.017 570 C HN 0.551 nan 8.230 nan 0.000 0.481 571 R N 1.747 122.260 120.500 0.021 0.000 2.080 571 R HA -0.100 4.164 4.340 -0.127 0.000 0.236 571 R C 2.181 178.491 176.300 0.015 0.000 1.137 571 R CA 2.214 58.325 56.100 0.017 0.000 0.943 571 R CB -0.764 29.545 30.300 0.015 0.000 0.846 571 R HN 0.423 nan 8.270 nan 0.000 0.431 572 A N 0.425 123.253 122.820 0.014 0.000 1.940 572 A HA -0.131 4.113 4.320 -0.127 0.000 0.219 572 A C 2.311 179.903 177.584 0.012 0.000 1.176 572 A CA 1.769 53.813 52.037 0.012 0.000 0.631 572 A CB -0.642 18.364 19.000 0.010 0.000 0.814 572 A HN 0.418 nan 8.150 nan 0.000 0.446 573 I N -0.542 120.036 120.570 0.013 0.000 2.202 573 I HA -0.182 3.912 4.170 -0.127 0.000 0.242 573 I C 2.733 178.861 176.117 0.018 0.000 1.091 573 I CA 1.093 62.401 61.300 0.014 0.000 1.368 573 I CB -0.698 37.311 38.000 0.016 0.000 1.058 573 I HN 0.402 nan 8.210 nan 0.000 0.410 574 G N 1.129 109.941 108.800 0.020 0.000 2.440 574 G HA2 -0.204 3.680 3.960 -0.127 0.000 0.218 574 G HA3 -0.204 3.680 3.960 -0.127 0.000 0.218 574 G C 1.669 176.578 174.900 0.015 0.000 1.154 574 G CA 0.482 45.594 45.100 0.019 0.000 0.767 574 G HN 0.290 nan 8.290 nan 0.000 0.552 575 L N 0.815 122.046 121.223 0.014 0.000 2.456 575 L HA 0.090 4.354 4.340 -0.127 0.000 0.224 575 L C 2.651 179.530 176.870 0.014 0.000 1.148 575 L CA 0.530 55.377 54.840 0.012 0.000 0.825 575 L CB -0.058 42.008 42.059 0.011 0.000 0.937 575 L HN 0.336 nan 8.230 nan 0.000 0.450 576 G N -1.476 107.334 108.800 0.016 0.000 3.088 576 G HA2 0.312 4.195 3.960 -0.127 0.000 0.217 576 G HA3 0.312 4.195 3.960 -0.127 0.000 0.217 576 G C 1.144 176.057 174.900 0.022 0.000 1.159 576 G CA 0.451 45.562 45.100 0.019 0.000 0.760 576 G HN 0.421 nan 8.290 nan 0.000 0.550 577 G N -1.297 107.514 108.800 0.019 0.000 2.144 577 G HA2 0.326 4.210 3.960 -0.127 0.000 0.218 577 G HA3 0.326 4.210 3.960 -0.127 0.000 0.218 577 G C 0.879 175.793 174.900 0.024 0.000 0.988 577 G CA 0.428 45.540 45.100 0.020 0.000 0.659 577 G HN 2.061 nan 8.290 nan 0.000 0.522 578 G N -1.261 107.554 108.800 0.025 0.000 2.795 578 G HA2 0.469 4.353 3.960 -0.127 0.000 0.664 578 G HA3 0.469 4.353 3.960 -0.127 0.000 0.664 578 G C 0.113 175.032 174.900 0.032 0.000 1.381 578 G CA 0.769 45.887 45.100 0.031 0.000 0.853 578 G HN 2.256 nan 8.290 nan 0.000 0.545 579 A N -0.195 122.648 122.820 0.038 0.000 2.330 579 A HA 0.965 5.209 4.320 -0.127 0.000 0.329 579 A C 0.305 177.913 177.584 0.041 0.000 1.135 579 A CA 0.491 52.546 52.037 0.030 0.000 0.817 579 A CB 1.713 20.725 19.000 0.020 0.000 1.269 579 A HN 1.914 nan 8.150 nan 0.000 0.469 580 S N 0.225 115.946 115.700 0.035 0.000 2.536 580 S HA 0.813 5.207 4.470 -0.127 0.000 0.298 580 S C -0.285 174.333 174.600 0.030 0.000 1.083 580 S CA -0.309 57.916 58.200 0.040 0.000 0.995 580 S CB 1.575 64.802 63.200 0.045 0.000 1.058 580 S HN 1.420 nan 8.310 nan 0.000 0.488 581 S N 2.060 117.777 115.700 0.028 0.000 2.579 581 S HA 0.817 5.210 4.470 -0.127 0.000 0.272 581 S C -1.580 173.029 174.600 0.015 0.000 1.141 581 S CA -1.107 57.102 58.200 0.015 0.000 0.843 581 S CB 1.595 64.797 63.200 0.003 0.000 1.122 581 S HN 0.514 nan 8.310 nan 0.000 0.468 582 R N 0.729 121.233 120.500 0.006 0.000 2.651 582 R HA 0.554 4.818 4.340 -0.127 0.000 0.278 582 R C -1.599 174.697 176.300 -0.005 0.000 1.010 582 R CA -0.722 55.380 56.100 0.004 0.000 0.896 582 R CB 1.921 32.224 30.300 0.004 0.000 1.211 582 R HN 0.625 nan 8.270 nan 0.000 0.456 583 V N 4.838 124.748 119.914 -0.006 0.000 2.406 583 V HA 0.206 4.250 4.120 -0.127 0.000 0.272 583 V C 1.490 177.576 176.094 -0.013 0.000 1.043 583 V CA -0.111 62.183 62.300 -0.011 0.000 0.915 583 V CB 1.210 33.028 31.823 -0.008 0.000 0.988 583 V HN 0.620 nan 8.190 nan 0.000 0.466 584 L N 4.071 125.280 121.223 -0.022 0.000 2.354 584 L HA 0.516 4.780 4.340 -0.127 0.000 0.212 584 L C 0.886 177.738 176.870 -0.030 0.000 1.091 584 L CA 0.797 55.620 54.840 -0.029 0.000 0.828 584 L CB -0.030 42.002 42.059 -0.044 0.000 0.973 584 L HN 0.729 nan 8.230 nan 0.000 0.461 585 A N -0.791 122.012 122.820 -0.027 0.000 2.612 585 A HA 0.606 4.850 4.320 -0.127 0.000 0.293 585 A C -1.953 175.623 177.584 -0.012 0.000 1.075 585 A CA -0.421 51.603 52.037 -0.023 0.000 0.680 585 A CB 1.785 20.763 19.000 -0.037 0.000 1.279 585 A HN -0.041 nan 8.150 nan 0.000 0.411 586 D N -0.245 120.154 120.400 -0.002 0.000 2.763 586 D HA 0.580 5.144 4.640 -0.127 0.000 0.235 586 D C -0.535 175.778 176.300 0.021 0.000 1.334 586 D CA 0.857 54.861 54.000 0.008 0.000 0.950 586 D CB 1.613 42.419 40.800 0.010 0.000 1.433 586 D HN 1.521 nan 8.370 nan 0.000 0.580 587 G N 2.528 111.344 108.800 0.026 0.000 1.895 587 G HA2 0.361 4.245 3.960 -0.127 0.000 0.302 587 G HA3 0.361 4.245 3.960 -0.127 0.000 0.302 587 G C -0.891 174.041 174.900 0.053 0.000 1.691 587 G CA -0.902 44.226 45.100 0.046 0.000 0.929 587 G HN 0.367 nan 8.290 nan 0.000 0.629 588 M N 2.362 122.006 119.600 0.073 0.000 2.226 588 M HA 0.753 5.157 4.480 -0.127 0.000 0.324 588 M C 0.794 177.160 176.300 0.111 0.000 1.112 588 M CA -0.229 55.120 55.300 0.081 0.000 1.176 588 M CB 0.841 33.491 32.600 0.083 0.000 1.430 588 M HN 0.939 nan 8.290 nan 0.000 0.462 589 T N 1.395 116.016 114.554 0.111 0.000 2.901 589 T HA 0.872 5.145 4.350 -0.127 0.000 0.293 589 T C -1.098 173.702 174.700 0.168 0.000 1.084 589 T CA -1.021 61.166 62.100 0.145 0.000 1.008 589 T CB 1.714 70.642 68.868 0.100 0.000 1.170 589 T HN 0.749 nan 8.240 nan 0.000 0.509 590 R N -0.115 120.526 120.500 0.235 0.000 2.564 590 R HA 0.675 4.939 4.340 -0.127 0.000 0.284 590 R C -0.543 175.957 176.300 0.333 0.000 1.031 590 R CA -0.470 55.770 56.100 0.233 0.000 0.904 590 R CB 1.674 32.091 30.300 0.196 0.000 1.199 590 R HN 1.157 nan 8.270 nan 0.000 0.443 591 G N 5.481 114.467 108.800 0.310 0.000 3.678 591 G HA2 0.353 4.237 3.960 -0.127 0.000 0.344 591 G HA3 0.353 4.237 3.960 -0.127 0.000 0.344 591 G C -2.522 172.607 174.900 0.381 0.000 1.450 591 G CA -1.202 44.151 45.100 0.422 0.000 1.078 591 G HN 0.460 nan 8.290 nan 0.000 0.474 592 P HA 0.231 nan 4.420 nan 0.000 0.272 592 P C -0.319 177.053 177.300 0.120 0.000 1.240 592 P CA -0.267 62.955 63.100 0.203 0.000 0.791 592 P CB 2.410 34.217 31.700 0.178 0.000 0.978 593 V N 2.762 122.672 119.914 -0.007 0.000 2.448 593 V HA 0.467 4.510 4.120 -0.127 0.000 0.295 593 V C -0.237 175.739 176.094 -0.196 0.000 1.025 593 V CA -0.730 61.402 62.300 -0.281 0.000 0.859 593 V CB 1.492 33.084 31.823 -0.386 0.000 0.988 593 V HN 0.465 nan 8.190 nan 0.000 0.431 594 V N 4.937 124.710 119.914 -0.235 0.000 3.046 594 V HA 0.790 4.834 4.120 -0.127 0.000 0.316 594 V C -0.562 175.434 176.094 -0.164 0.000 1.104 594 V CA -0.999 61.222 62.300 -0.132 0.000 1.006 594 V CB 2.187 33.973 31.823 -0.061 0.000 1.058 594 V HN 0.920 nan 8.190 nan 0.000 0.440 595 R N 2.188 122.631 120.500 -0.096 0.000 2.686 595 R HA 0.706 4.970 4.340 -0.127 0.000 0.283 595 R C -1.631 174.638 176.300 -0.052 0.000 0.978 595 R CA -0.837 55.214 56.100 -0.083 0.000 0.897 595 R CB 2.126 32.392 30.300 -0.057 0.000 1.192 595 R HN 0.566 nan 8.270 nan 0.000 0.457 596 L N 2.301 123.490 121.223 -0.057 0.000 2.304 596 L HA 0.443 4.707 4.340 -0.127 0.000 0.268 596 L C -1.613 175.243 176.870 -0.023 0.000 1.010 596 L CA -2.437 52.378 54.840 -0.041 0.000 0.813 596 L CB 1.581 43.598 42.059 -0.070 0.000 1.315 596 L HN 0.320 nan 8.230 nan 0.000 0.445 597 P HA -0.033 nan 4.420 nan 0.000 0.217 597 P C -0.106 177.190 177.300 -0.007 0.000 1.150 597 P CA 1.278 64.376 63.100 -0.003 0.000 0.832 597 P CB 0.349 32.051 31.700 0.004 0.000 0.787 598 R N -2.633 117.861 120.500 -0.010 0.000 2.808 598 R HA 0.545 4.808 4.340 -0.127 0.000 0.272 598 R C 0.814 177.103 176.300 -0.019 0.000 0.995 598 R CA -0.570 55.524 56.100 -0.010 0.000 0.917 598 R CB 0.530 30.828 30.300 -0.003 0.000 1.217 598 R HN -0.172 nan 8.270 nan 0.000 0.471 599 A N 0.380 123.191 122.820 -0.015 0.000 1.972 599 A HA -0.134 4.110 4.320 -0.127 0.000 0.219 599 A C 1.813 179.385 177.584 -0.020 0.000 1.169 599 A CA 1.674 53.700 52.037 -0.019 0.000 0.635 599 A CB -0.674 18.320 19.000 -0.010 0.000 0.810 599 A HN 0.730 nan 8.150 nan 0.000 0.446 600 C N -0.149 119.145 119.300 -0.010 0.000 2.422 600 C HA -0.091 4.293 4.460 -0.127 0.000 0.279 600 C C 2.240 177.225 174.990 -0.009 0.000 1.305 600 C CA 1.003 60.018 59.018 -0.004 0.000 1.757 600 C CB -1.052 26.691 27.740 0.005 0.000 1.962 600 C HN 0.601 nan 8.230 nan 0.000 0.499 601 D N 1.070 121.460 120.400 -0.018 0.000 2.137 601 D HA -0.073 4.491 4.640 -0.127 0.000 0.202 601 D C 2.311 178.550 176.300 -0.102 0.000 0.970 601 D CA 1.766 55.746 54.000 -0.032 0.000 0.837 601 D CB -0.602 40.187 40.800 -0.018 0.000 0.981 601 D HN 0.607 nan 8.370 nan 0.000 0.475 602 S N 1.219 116.861 115.700 -0.097 0.000 2.399 602 S HA -0.076 4.317 4.470 -0.127 0.000 0.231 602 S C 2.202 176.731 174.600 -0.118 0.000 1.022 602 S CA 1.102 59.223 58.200 -0.132 0.000 0.983 602 S CB -0.315 62.824 63.200 -0.101 0.000 0.803 602 S HN 0.243 nan 8.310 nan 0.000 0.480 603 A N 1.778 124.556 122.820 -0.070 0.000 1.930 603 A HA -0.081 4.163 4.320 -0.127 0.000 0.217 603 A C 2.197 179.759 177.584 -0.036 0.000 1.175 603 A CA 1.503 53.514 52.037 -0.044 0.000 0.627 603 A CB -0.782 18.206 19.000 -0.019 0.000 0.815 603 A HN 0.673 nan 8.150 nan 0.000 0.443 604 E N -0.122 120.055 120.200 -0.039 0.000 2.077 604 E HA -0.140 4.134 4.350 -0.127 0.000 0.193 604 E C 1.865 178.434 176.600 -0.051 0.000 0.989 604 E CA 1.501 57.908 56.400 0.011 0.000 0.800 604 E CB -0.113 29.623 29.700 0.060 0.000 0.746 604 E HN 0.333 nan 8.360 nan 0.000 0.452 605 V N 1.599 121.321 119.914 -0.320 0.000 2.343 605 V HA -0.253 3.790 4.120 -0.127 0.000 0.247 605 V C 2.528 178.553 176.094 -0.115 0.000 1.051 605 V CA 2.070 64.045 62.300 -0.541 0.000 1.036 605 V CB -0.556 30.823 31.823 -0.739 0.000 0.654 605 V HN 0.279 nan 8.190 nan 0.000 0.451 606 K N 0.397 120.746 120.400 -0.084 0.000 2.026 606 K HA -0.199 4.045 4.320 -0.127 0.000 0.208 606 K C 2.226 178.843 176.600 0.030 0.000 1.048 606 K CA 1.706 57.975 56.287 -0.029 0.000 0.929 606 K CB -0.358 32.112 32.500 -0.051 0.000 0.713 606 K HN 0.412 nan 8.250 nan 0.000 0.439 607 A N 0.460 123.308 122.820 0.048 0.000 1.933 607 A HA -0.204 4.040 4.320 -0.127 0.000 0.218 607 A C 1.929 179.590 177.584 0.128 0.000 1.175 607 A CA 1.510 53.589 52.037 0.069 0.000 0.628 607 A CB -1.062 17.982 19.000 0.073 0.000 0.814 607 A HN 0.736 nan 8.150 nan 0.000 0.444 608 W N 0.523 121.830 121.300 0.013 0.000 2.358 608 W HA -0.124 4.459 4.660 -0.128 0.000 0.303 608 W C 1.665 178.202 176.519 0.030 0.000 1.208 608 W CA 1.786 59.169 57.345 0.063 0.000 1.274 608 W CB -0.240 29.341 29.460 0.202 0.000 1.138 608 W HN 0.243 nan 8.180 nan 0.000 0.515 609 L N 0.492 121.909 121.223 0.324 0.000 2.265 609 L HA -0.177 4.087 4.340 -0.127 0.000 0.215 609 L C 1.906 178.776 176.870 -0.000 0.000 1.117 609 L CA 1.406 56.345 54.840 0.164 0.000 0.782 609 L CB -0.608 41.557 42.059 0.176 0.000 0.914 609 L HN 0.070 nan 8.230 nan 0.000 0.441 610 E N -0.859 119.322 120.200 -0.031 0.000 2.478 610 E HA -0.019 4.255 4.350 -0.127 0.000 0.194 610 E C 0.792 177.323 176.600 -0.115 0.000 1.045 610 E CA 0.226 56.580 56.400 -0.077 0.000 0.868 610 E CB 0.190 29.855 29.700 -0.058 0.000 0.885 610 E HN 0.452 nan 8.360 nan 0.000 0.505 611 T N -1.004 113.452 114.554 -0.163 0.000 2.913 611 T HA 0.075 4.349 4.350 -0.127 0.000 0.297 611 T C 1.469 176.056 174.700 -0.189 0.000 1.029 611 T CA -0.155 61.834 62.100 -0.186 0.000 1.104 611 T CB 1.713 70.427 68.868 -0.256 0.000 0.964 611 T HN -0.001 nan 8.240 nan 0.000 0.532 612 S N 1.500 117.121 115.700 -0.132 0.000 2.399 612 S HA -0.177 4.217 4.470 -0.127 0.000 0.231 612 S C 1.703 176.255 174.600 -0.080 0.000 1.022 612 S CA 0.886 59.041 58.200 -0.075 0.000 0.983 612 S CB -0.494 62.672 63.200 -0.057 0.000 0.803 612 S HN 0.879 nan 8.310 nan 0.000 0.480 613 E N 1.971 122.068 120.200 -0.172 0.000 2.072 613 E HA 0.012 4.286 4.350 -0.127 0.000 0.190 613 E C 2.252 178.608 176.600 -0.407 0.000 0.982 613 E CA 1.163 57.439 56.400 -0.206 0.000 0.803 613 E CB -1.385 28.217 29.700 -0.165 0.000 0.755 613 E HN 0.580 nan 8.360 nan 0.000 0.453 614 G N 0.894 109.224 108.800 -0.783 0.000 2.418 614 G HA2 -0.269 3.614 3.960 -0.127 0.000 0.217 614 G HA3 -0.269 3.614 3.960 -0.127 0.000 0.217 614 G C 1.412 175.874 174.900 -0.729 0.000 1.158 614 G CA 0.755 44.905 45.100 -1.582 0.000 0.771 614 G HN 0.282 nan 8.290 nan 0.000 0.545 615 F N 2.422 122.094 119.950 -0.464 0.000 2.102 615 F HA 0.097 4.547 4.527 -0.128 0.000 0.298 615 F C 2.794 178.520 175.800 -0.123 0.000 1.105 615 F CA 1.335 59.204 58.000 -0.219 0.000 1.239 615 F CB -0.365 38.531 39.000 -0.173 0.000 0.991 615 F HN 0.223 nan 8.300 nan 0.000 0.474 616 A N -0.003 122.741 122.820 -0.125 0.000 1.908 616 A HA -0.170 4.074 4.320 -0.127 0.000 0.218 616 A C 2.307 179.803 177.584 -0.146 0.000 1.181 616 A CA 2.173 54.127 52.037 -0.139 0.000 0.627 616 A CB -1.458 17.529 19.000 -0.023 0.000 0.818 616 A HN 0.305 nan 8.150 nan 0.000 0.445 617 V N 0.458 120.305 119.914 -0.112 0.000 2.295 617 V HA -0.250 3.794 4.120 -0.127 0.000 0.246 617 V C 2.446 178.566 176.094 0.043 0.000 1.049 617 V CA 1.822 64.130 62.300 0.013 0.000 1.024 617 V CB -0.666 31.201 31.823 0.073 0.000 0.648 617 V HN 0.518 nan 8.190 nan 0.000 0.447 618 I N 0.246 120.814 120.570 -0.002 0.000 2.226 618 I HA -0.227 3.866 4.170 -0.127 0.000 0.245 618 I C 2.451 178.560 176.117 -0.012 0.000 1.100 618 I CA 1.816 63.159 61.300 0.072 0.000 1.374 618 I CB -1.198 36.865 38.000 0.105 0.000 1.057 618 I HN 0.400 nan 8.210 nan 0.000 0.413 619 K N 1.058 121.269 120.400 -0.315 0.000 2.103 619 K HA -0.239 4.005 4.320 -0.127 0.000 0.207 619 K C 2.088 178.675 176.600 -0.021 0.000 1.048 619 K CA 1.655 57.768 56.287 -0.289 0.000 0.930 619 K CB -0.048 32.081 32.500 -0.618 0.000 0.716 619 K HN 0.292 nan 8.250 nan 0.000 0.444 620 E N -0.162 120.026 120.200 -0.021 0.000 2.051 620 E HA -0.204 4.070 4.350 -0.127 0.000 0.192 620 E C 1.829 178.475 176.600 0.078 0.000 0.991 620 E CA 1.143 57.565 56.400 0.036 0.000 0.799 620 E CB -0.160 29.562 29.700 0.036 0.000 0.748 620 E HN 0.451 nan 8.360 nan 0.000 0.449 621 A N 0.487 123.369 122.820 0.105 0.000 1.902 621 A HA -0.183 4.061 4.320 -0.127 0.000 0.217 621 A C 2.007 179.658 177.584 0.112 0.000 1.181 621 A CA 1.314 53.417 52.037 0.110 0.000 0.623 621 A CB -0.870 18.215 19.000 0.142 0.000 0.818 621 A HN 0.496 nan 8.150 nan 0.000 0.443 622 F N 1.157 121.118 119.950 0.019 0.000 2.075 622 F HA -0.177 4.272 4.527 -0.129 0.000 0.297 622 F C 1.644 177.451 175.800 0.010 0.000 1.113 622 F CA 2.156 60.165 58.000 0.015 0.000 1.218 622 F CB -0.141 38.897 39.000 0.063 0.000 0.984 622 F HN 0.234 nan 8.300 nan 0.000 0.472 623 D N -0.328 120.239 120.400 0.280 0.000 2.263 623 D HA -0.135 4.428 4.640 -0.127 0.000 0.208 623 D C 2.370 178.688 176.300 0.031 0.000 0.971 623 D CA 1.299 55.399 54.000 0.165 0.000 0.867 623 D CB -0.529 40.362 40.800 0.151 0.000 0.929 623 D HN 0.367 nan 8.370 nan 0.000 0.492 624 S N -0.562 115.143 115.700 0.008 0.000 2.603 624 S HA -0.093 4.301 4.470 -0.127 0.000 0.229 624 S C 1.797 176.365 174.600 -0.054 0.000 0.972 624 S CA 1.151 59.340 58.200 -0.018 0.000 0.935 624 S CB -0.566 62.633 63.200 -0.002 0.000 0.769 624 S HN 0.331 nan 8.310 nan 0.000 0.536 625 T N -2.022 112.471 114.554 -0.101 0.000 3.054 625 T HA 0.304 4.578 4.350 -0.127 0.000 0.259 625 T C 0.666 175.307 174.700 -0.099 0.000 1.092 625 T CA 0.412 62.436 62.100 -0.126 0.000 1.121 625 T CB -0.092 68.641 68.868 -0.224 0.000 0.912 625 T HN 0.421 nan 8.240 nan 0.000 0.489 626 S N -1.116 114.533 115.700 -0.085 0.000 2.587 626 S HA 0.500 4.894 4.470 -0.127 0.000 0.269 626 S C -0.029 174.513 174.600 -0.097 0.000 1.154 626 S CA -0.826 57.336 58.200 -0.064 0.000 0.824 626 S CB 1.433 64.625 63.200 -0.013 0.000 1.118 626 S HN 0.069 nan 8.310 nan 0.000 0.462 627 R N 1.047 121.417 120.500 -0.216 0.000 2.073 627 R HA 0.124 4.388 4.340 -0.127 0.000 0.234 627 R C 1.271 177.316 176.300 -0.425 0.000 1.134 627 R CA 2.367 58.211 56.100 -0.427 0.000 0.952 627 R CB -0.565 29.261 30.300 -0.791 0.000 0.850 627 R HN 0.685 nan 8.270 nan 0.000 0.433 628 F N 0.081 120.049 119.950 0.030 0.000 2.789 628 F HA 0.307 4.760 4.527 -0.123 0.000 0.300 628 F C 0.838 176.689 175.800 0.085 0.000 1.132 628 F CA -0.223 57.806 58.000 0.049 0.000 1.404 628 F CB -0.029 38.995 39.000 0.039 0.000 1.114 628 F HN -0.087 nan 8.300 nan 0.000 0.584 629 A N 1.310 124.250 122.820 0.199 0.000 2.545 629 A HA 0.440 4.684 4.320 -0.127 0.000 0.297 629 A C 0.077 177.846 177.584 0.308 0.000 1.340 629 A CA -0.142 52.047 52.037 0.253 0.000 1.016 629 A CB -0.379 18.659 19.000 0.064 0.000 1.122 629 A HN 0.177 nan 8.150 nan 0.000 0.537 630 R N 2.153 122.842 120.500 0.315 0.000 2.415 630 R HA 0.310 4.574 4.340 -0.127 0.000 0.292 630 R C -0.858 175.540 176.300 0.162 0.000 1.295 630 R CA -0.760 55.473 56.100 0.222 0.000 1.137 630 R CB 0.583 30.977 30.300 0.156 0.000 1.135 630 R HN 0.664 nan 8.270 nan 0.000 0.560 631 L N 2.813 124.084 121.223 0.079 0.000 2.660 631 L HA -0.085 4.178 4.340 -0.127 0.000 0.272 631 L C 0.941 177.854 176.870 0.072 0.000 1.194 631 L CA 1.150 55.893 54.840 -0.162 0.000 0.945 631 L CB 0.442 42.270 42.059 -0.385 0.000 1.212 631 L HN 0.680 nan 8.230 nan 0.000 0.490 632 Q N 4.178 124.016 119.800 0.065 0.000 2.061 632 Q HA 0.025 4.289 4.340 -0.127 0.000 0.195 632 Q C -0.078 175.989 176.000 0.113 0.000 0.967 632 Q CA 1.520 57.381 55.803 0.097 0.000 0.829 632 Q CB 0.196 28.960 28.738 0.043 0.000 0.900 632 Q HN 0.764 nan 8.270 nan 0.000 0.450 633 K N -1.514 118.935 120.400 0.080 0.000 2.617 633 K HA 0.541 4.784 4.320 -0.127 0.000 0.293 633 K C -1.847 174.768 176.600 0.023 0.000 1.034 633 K CA -0.843 55.440 56.287 -0.007 0.000 0.884 633 K CB 0.940 33.388 32.500 -0.087 0.000 1.541 633 K HN -0.147 nan 8.250 nan 0.000 0.409 634 L N 1.613 122.817 121.223 -0.032 0.000 2.409 634 L HA 0.393 4.657 4.340 -0.127 0.000 0.272 634 L C -1.342 175.522 176.870 -0.010 0.000 0.980 634 L CA -0.275 54.525 54.840 -0.066 0.000 0.826 634 L CB 1.647 43.666 42.059 -0.067 0.000 1.268 634 L HN 0.782 nan 8.230 nan 0.000 0.407 635 H N 2.604 121.646 119.070 -0.046 0.000 2.511 635 H HA 0.616 5.097 4.556 -0.125 0.000 0.328 635 H C -1.041 174.355 175.328 0.113 0.000 1.044 635 H CA -0.216 55.846 56.048 0.025 0.000 1.212 635 H CB 1.475 31.257 29.762 0.033 0.000 1.428 635 H HN 0.699 nan 8.280 nan 0.000 0.483 636 T N 1.622 115.967 114.554 -0.349 0.000 2.912 636 T HA 0.483 4.757 4.350 -0.127 0.000 0.288 636 T C -0.416 174.130 174.700 -0.256 0.000 1.030 636 T CA -1.053 60.935 62.100 -0.186 0.000 1.020 636 T CB 1.978 70.767 68.868 -0.132 0.000 1.056 636 T HN 0.429 nan 8.240 nan 0.000 0.480 637 S N 1.439 117.047 115.700 -0.153 0.000 2.575 637 S HA 0.613 5.006 4.470 -0.127 0.000 0.278 637 S C -1.069 173.505 174.600 -0.044 0.000 1.139 637 S CA -0.918 57.210 58.200 -0.120 0.000 0.954 637 S CB 0.660 63.775 63.200 -0.142 0.000 1.054 637 S HN 0.751 nan 8.310 nan 0.000 0.483 638 I N 3.416 123.974 120.570 -0.019 0.000 2.392 638 I HA 0.616 4.710 4.170 -0.127 0.000 0.295 638 I C 0.120 176.264 176.117 0.045 0.000 0.985 638 I CA -0.702 60.605 61.300 0.011 0.000 1.221 638 I CB 1.775 39.764 38.000 -0.019 0.000 1.366 638 I HN 0.810 nan 8.210 nan 0.000 0.467 639 A N 5.070 127.943 122.820 0.089 0.000 2.763 639 A HA 0.650 4.894 4.320 -0.127 0.000 0.325 639 A C 0.392 178.008 177.584 0.053 0.000 1.209 639 A CA 0.141 52.229 52.037 0.084 0.000 0.764 639 A CB 0.384 19.477 19.000 0.156 0.000 1.120 639 A HN 1.076 nan 8.150 nan 0.000 0.463 640 G N 2.838 111.651 108.800 0.023 0.000 2.565 640 G HA2 -0.389 3.495 3.960 -0.127 0.000 0.295 640 G HA3 -0.389 3.495 3.960 -0.127 0.000 0.295 640 G C 1.134 176.030 174.900 -0.007 0.000 1.165 640 G CA 0.875 45.980 45.100 0.009 0.000 0.977 640 G HN 1.555 nan 8.290 nan 0.000 0.546 641 R N 1.313 121.805 120.500 -0.012 0.000 2.310 641 R HA 0.177 4.441 4.340 -0.127 0.000 0.202 641 R C 0.287 176.551 176.300 -0.060 0.000 0.933 641 R CA 0.591 56.672 56.100 -0.033 0.000 1.054 641 R CB -0.225 30.060 30.300 -0.025 0.000 0.985 641 R HN 0.380 nan 8.270 nan 0.000 0.489 642 N N 1.357 120.023 118.700 -0.057 0.000 2.530 642 N HA 0.230 4.894 4.740 -0.127 0.000 0.277 642 N C -1.294 174.105 175.510 -0.185 0.000 1.168 642 N CA -0.432 52.531 53.050 -0.145 0.000 0.979 642 N CB 1.475 39.896 38.487 -0.110 0.000 1.141 642 N HN 0.098 nan 8.380 nan 0.000 0.459 643 L N 2.428 123.452 121.223 -0.332 0.000 2.439 643 L HA 0.436 4.700 4.340 -0.127 0.000 0.270 643 L C -1.840 174.764 176.870 -0.443 0.000 0.972 643 L CA -0.632 54.049 54.840 -0.265 0.000 0.836 643 L CB 0.745 42.698 42.059 -0.176 0.000 1.255 643 L HN 0.423 nan 8.230 nan 0.000 0.404 644 Y N 5.638 125.808 120.300 -0.216 0.000 2.328 644 Y HA 0.654 5.128 4.550 -0.127 0.000 0.337 644 Y C -0.082 175.725 175.900 -0.154 0.000 1.008 644 Y CA -0.449 57.486 58.100 -0.276 0.000 1.129 644 Y CB 1.432 39.422 38.460 -0.783 0.000 1.185 644 Y HN 0.394 nan 8.280 nan 0.000 0.476 645 I N 4.033 124.695 120.570 0.152 0.000 2.410 645 I HA 0.407 4.501 4.170 -0.127 0.000 0.286 645 I C -0.380 175.909 176.117 0.286 0.000 1.009 645 I CA -0.843 60.538 61.300 0.134 0.000 1.111 645 I CB 1.788 39.812 38.000 0.040 0.000 1.262 645 I HN 0.458 nan 8.210 nan 0.000 0.443 646 R N 6.004 126.664 120.500 0.268 0.000 2.204 646 R HA 0.460 4.723 4.340 -0.127 0.000 0.341 646 R C -1.364 174.974 176.300 0.062 0.000 1.035 646 R CA -0.471 55.788 56.100 0.266 0.000 0.887 646 R CB 0.521 30.953 30.300 0.221 0.000 1.114 646 R HN 0.344 nan 8.270 nan 0.000 0.473 647 F N 2.455 122.483 119.950 0.129 0.000 2.410 647 F HA 0.252 4.702 4.527 -0.129 0.000 0.348 647 F C 0.540 176.350 175.800 0.017 0.000 1.106 647 F CA 0.022 58.041 58.000 0.032 0.000 1.163 647 F CB 1.504 40.541 39.000 0.062 0.000 1.129 647 F HN 0.395 nan 8.300 nan 0.000 0.516 648 Q N 2.439 122.289 119.800 0.084 0.000 2.323 648 Q HA 0.620 4.884 4.340 -0.127 0.000 0.271 648 Q C -1.310 174.715 176.000 0.041 0.000 1.048 648 Q CA -0.517 55.331 55.803 0.075 0.000 0.792 648 Q CB 2.031 30.794 28.738 0.042 0.000 1.280 648 Q HN 0.706 nan 8.270 nan 0.000 0.441 649 S N 2.787 118.553 115.700 0.111 0.000 2.547 649 S HA 0.547 4.940 4.470 -0.127 0.000 0.270 649 S C -1.202 173.490 174.600 0.154 0.000 1.150 649 S CA -0.759 57.528 58.200 0.145 0.000 0.850 649 S CB 1.301 64.675 63.200 0.290 0.000 1.118 649 S HN 0.724 nan 8.310 nan 0.000 0.461 650 R N 1.027 121.612 120.500 0.143 0.000 2.738 650 R HA 0.487 4.751 4.340 -0.127 0.000 0.275 650 R C 0.156 176.543 176.300 0.145 0.000 1.121 650 R CA 0.288 56.458 56.100 0.116 0.000 1.207 650 R CB 0.584 30.946 30.300 0.104 0.000 1.141 650 R HN 0.804 nan 8.270 nan 0.000 0.571 651 S N -1.231 114.519 115.700 0.082 0.000 2.801 651 S HA 0.249 4.643 4.470 -0.127 0.000 0.236 651 S C 0.571 175.082 174.600 -0.149 0.000 0.852 651 S CA -0.260 57.975 58.200 0.059 0.000 1.089 651 S CB 0.570 63.799 63.200 0.049 0.000 1.376 651 S HN 1.112 nan 8.310 nan 0.000 0.470 652 G N 2.958 111.614 108.800 -0.240 0.000 2.596 652 G HA2 -0.319 3.565 3.960 -0.127 0.000 0.295 652 G HA3 -0.319 3.565 3.960 -0.127 0.000 0.295 652 G C 0.082 174.781 174.900 -0.335 0.000 1.240 652 G CA 0.739 45.483 45.100 -0.593 0.000 0.985 652 G HN 0.480 nan 8.290 nan 0.000 0.555 653 D N 1.923 122.105 120.400 -0.363 0.000 2.339 653 D HA 0.401 4.965 4.640 -0.127 0.000 0.217 653 D C 1.290 177.494 176.300 -0.160 0.000 1.050 653 D CA 0.836 54.713 54.000 -0.204 0.000 0.856 653 D CB 0.192 40.890 40.800 -0.170 0.000 0.922 653 D HN 0.739 nan 8.370 nan 0.000 0.518 654 A N 1.011 123.728 122.820 -0.171 0.000 2.302 654 A HA 0.226 4.469 4.320 -0.127 0.000 0.285 654 A C 1.291 178.831 177.584 -0.074 0.000 1.105 654 A CA -0.437 51.536 52.037 -0.107 0.000 0.816 654 A CB 1.202 20.150 19.000 -0.087 0.000 1.067 654 A HN -0.015 nan 8.150 nan 0.000 0.489 655 M N 1.561 121.125 119.600 -0.060 0.000 2.149 655 M HA -0.068 4.335 4.480 -0.127 0.000 0.261 655 M C 1.399 177.693 176.300 -0.009 0.000 1.064 655 M CA 2.623 57.898 55.300 -0.041 0.000 1.102 655 M CB -0.814 31.758 32.600 -0.048 0.000 1.369 655 M HN 1.701 nan 8.290 nan 0.000 0.408 656 G N -0.675 108.122 108.800 -0.005 0.000 2.175 656 G HA2 -0.257 3.627 3.960 -0.127 0.000 0.244 656 G HA3 -0.257 3.627 3.960 -0.127 0.000 0.244 656 G C 0.874 175.799 174.900 0.041 0.000 0.982 656 G CA 0.640 45.755 45.100 0.024 0.000 0.641 656 G HN 0.412 nan 8.290 nan 0.000 0.527 657 M N 0.230 119.850 119.600 0.033 0.000 2.080 657 M HA -0.103 4.300 4.480 -0.127 0.000 0.260 657 M C 2.445 178.762 176.300 0.029 0.000 1.068 657 M CA 2.111 57.435 55.300 0.041 0.000 1.109 657 M CB -0.892 31.729 32.600 0.034 0.000 1.342 657 M HN 0.352 nan 8.290 nan 0.000 0.405 658 N N 0.320 119.029 118.700 0.014 0.000 2.084 658 N HA -0.168 4.496 4.740 -0.127 0.000 0.190 658 N C 1.685 177.187 175.510 -0.013 0.000 1.030 658 N CA 1.337 54.387 53.050 -0.001 0.000 0.849 658 N CB -0.520 37.965 38.487 -0.003 0.000 1.012 658 N HN 0.404 nan 8.380 nan 0.000 0.423 659 M N 0.390 119.989 119.600 -0.002 0.000 2.080 659 M HA -0.123 4.281 4.480 -0.127 0.000 0.260 659 M C 1.397 177.665 176.300 -0.053 0.000 1.068 659 M CA 1.421 56.710 55.300 -0.018 0.000 1.109 659 M CB 0.046 32.665 32.600 0.031 0.000 1.342 659 M HN -0.028 nan 8.290 nan 0.000 0.405 660 I N 0.034 120.622 120.570 0.030 0.000 2.394 660 I HA -0.196 3.897 4.170 -0.127 0.000 0.251 660 I C 2.388 178.512 176.117 0.012 0.000 1.136 660 I CA 1.125 62.490 61.300 0.109 0.000 1.425 660 I CB -1.596 36.531 38.000 0.211 0.000 1.079 660 I HN 0.324 nan 8.210 nan 0.000 0.425 661 S N 0.768 116.460 115.700 -0.014 0.000 2.355 661 S HA -0.148 4.246 4.470 -0.127 0.000 0.222 661 S C 1.973 176.502 174.600 -0.117 0.000 1.031 661 S CA 1.119 59.294 58.200 -0.043 0.000 0.993 661 S CB -0.091 63.098 63.200 -0.018 0.000 0.859 661 S HN 0.411 nan 8.310 nan 0.000 0.453 662 K N 0.639 120.957 120.400 -0.136 0.000 2.032 662 K HA -0.100 4.143 4.320 -0.127 0.000 0.209 662 K C 2.385 178.812 176.600 -0.289 0.000 1.048 662 K CA 1.307 57.492 56.287 -0.170 0.000 0.927 662 K CB -0.673 31.739 32.500 -0.148 0.000 0.712 662 K HN 0.436 nan 8.250 nan 0.000 0.441 663 G N 0.466 108.965 108.800 -0.502 0.000 2.442 663 G HA2 -0.250 3.634 3.960 -0.127 0.000 0.219 663 G HA3 -0.250 3.634 3.960 -0.127 0.000 0.219 663 G C 1.485 176.028 174.900 -0.596 0.000 1.141 663 G CA 1.376 45.876 45.100 -0.999 0.000 0.763 663 G HN 0.244 nan 8.290 nan 0.000 0.554 664 T N 0.782 115.119 114.554 -0.361 0.000 2.777 664 T HA -0.049 4.224 4.350 -0.127 0.000 0.266 664 T C 2.191 176.703 174.700 -0.313 0.000 1.040 664 T CA 1.462 63.279 62.100 -0.471 0.000 1.141 664 T CB -0.161 68.458 68.868 -0.415 0.000 0.868 664 T HN 0.469 nan 8.240 nan 0.000 0.444 665 E N 0.825 120.908 120.200 -0.195 0.000 2.051 665 E HA -0.160 4.114 4.350 -0.127 0.000 0.192 665 E C 2.264 178.814 176.600 -0.083 0.000 0.991 665 E CA 1.043 57.374 56.400 -0.115 0.000 0.799 665 E CB -0.100 29.545 29.700 -0.092 0.000 0.748 665 E HN 0.388 nan 8.360 nan 0.000 0.449 666 K N 0.657 120.997 120.400 -0.099 0.000 2.097 666 K HA -0.092 4.152 4.320 -0.127 0.000 0.205 666 K C 2.088 178.702 176.600 0.024 0.000 1.050 666 K CA 1.044 57.304 56.287 -0.045 0.000 0.938 666 K CB -0.051 32.407 32.500 -0.070 0.000 0.718 666 K HN 0.075 nan 8.250 nan 0.000 0.442 667 A N 1.090 123.931 122.820 0.034 0.000 1.930 667 A HA -0.093 4.151 4.320 -0.127 0.000 0.217 667 A C 2.036 179.735 177.584 0.191 0.000 1.175 667 A CA 1.124 53.265 52.037 0.173 0.000 0.627 667 A CB -0.517 18.667 19.000 0.306 0.000 0.815 667 A HN 0.310 nan 8.150 nan 0.000 0.443 668 L N -0.675 120.609 121.223 0.100 0.000 2.141 668 L HA -0.128 4.135 4.340 -0.127 0.000 0.209 668 L C 2.806 179.761 176.870 0.142 0.000 1.094 668 L CA 1.217 56.139 54.840 0.137 0.000 0.763 668 L CB -0.438 41.660 42.059 0.065 0.000 0.908 668 L HN 0.322 nan 8.230 nan 0.000 0.437 669 S N -0.024 115.732 115.700 0.095 0.000 2.356 669 S HA -0.216 4.177 4.470 -0.127 0.000 0.223 669 S C 1.960 176.664 174.600 0.174 0.000 1.032 669 S CA 1.541 59.802 58.200 0.102 0.000 1.005 669 S CB -0.138 63.094 63.200 0.052 0.000 0.867 669 S HN 0.219 nan 8.310 nan 0.000 0.449 670 K N 1.544 122.052 120.400 0.180 0.000 2.063 670 K HA -0.019 4.224 4.320 -0.127 0.000 0.208 670 K C 1.904 178.696 176.600 0.321 0.000 1.048 670 K CA 1.035 57.466 56.287 0.240 0.000 0.928 670 K CB -0.797 31.856 32.500 0.254 0.000 0.713 670 K HN 0.251 nan 8.250 nan 0.000 0.442 671 L N 0.721 122.119 121.223 0.293 0.000 2.083 671 L HA -0.162 4.101 4.340 -0.127 0.000 0.209 671 L C 2.313 179.342 176.870 0.266 0.000 1.083 671 L CA 1.991 56.990 54.840 0.265 0.000 0.752 671 L CB -0.793 41.416 42.059 0.249 0.000 0.899 671 L HN 0.488 nan 8.230 nan 0.000 0.433 672 H N -0.356 118.799 119.070 0.142 0.000 2.456 672 H HA -0.152 4.328 4.556 -0.127 0.000 0.296 672 H C 1.830 177.182 175.328 0.040 0.000 1.079 672 H CA 1.794 57.899 56.048 0.094 0.000 1.322 672 H CB 0.381 30.178 29.762 0.057 0.000 1.388 672 H HN 0.562 nan 8.280 nan 0.000 0.538 673 E N -0.438 119.780 120.200 0.030 0.000 2.106 673 E HA -0.173 4.100 4.350 -0.127 0.000 0.192 673 E C 1.672 178.075 176.600 -0.328 0.000 0.984 673 E CA 0.991 57.303 56.400 -0.147 0.000 0.806 673 E CB -0.023 29.599 29.700 -0.130 0.000 0.750 673 E HN 0.564 nan 8.360 nan 0.000 0.458 674 Y N -1.082 119.026 120.300 -0.320 0.000 2.420 674 Y HA 0.013 4.487 4.550 -0.127 0.000 0.292 674 Y C 0.453 175.730 175.900 -1.037 0.000 1.119 674 Y CA 0.534 58.227 58.100 -0.678 0.000 1.229 674 Y CB 0.457 38.351 38.460 -0.942 0.000 1.026 674 Y HN -0.093 nan 8.280 nan 0.000 0.554 675 F N 0.610 120.435 119.950 -0.207 0.000 2.660 675 F HA 0.331 4.782 4.527 -0.127 0.000 0.352 675 F C -1.852 173.755 175.800 -0.321 0.000 1.257 675 F CA -2.518 55.347 58.000 -0.225 0.000 1.200 675 F CB 1.013 39.895 39.000 -0.196 0.000 1.473 675 F HN -0.182 nan 8.300 nan 0.000 0.561 676 P HA -0.205 nan 4.420 nan 0.000 0.218 676 P C 0.727 177.890 177.300 -0.228 0.000 1.146 676 P CA 1.589 64.400 63.100 -0.481 0.000 0.813 676 P CB 0.371 31.903 31.700 -0.281 0.000 0.778 677 E N -0.879 119.284 120.200 -0.062 0.000 2.482 677 E HA 0.011 4.285 4.350 -0.127 0.000 0.196 677 E C 1.221 177.859 176.600 0.063 0.000 1.047 677 E CA -0.175 56.236 56.400 0.018 0.000 0.869 677 E CB -0.251 29.464 29.700 0.024 0.000 0.836 677 E HN 0.319 nan 8.360 nan 0.000 0.520 678 M N 2.108 121.763 119.600 0.092 0.000 2.219 678 M HA -0.018 4.385 4.480 -0.127 0.000 0.353 678 M C -0.276 176.133 176.300 0.181 0.000 1.304 678 M CA 0.314 55.687 55.300 0.122 0.000 1.115 678 M CB 0.656 33.334 32.600 0.131 0.000 1.664 678 M HN -0.147 nan 8.290 nan 0.000 0.459 679 Q N 5.668 125.514 119.800 0.077 0.000 2.307 679 Q HA 0.407 4.671 4.340 -0.127 0.000 0.262 679 Q C -1.454 174.551 176.000 0.007 0.000 0.961 679 Q CA -0.561 55.267 55.803 0.042 0.000 0.882 679 Q CB 1.129 29.877 28.738 0.016 0.000 1.264 679 Q HN 0.847 nan 8.270 nan 0.000 0.446 680 I N 5.836 126.399 120.570 -0.013 0.000 2.278 680 I HA -0.038 4.055 4.170 -0.127 0.000 0.296 680 I C 0.867 176.969 176.117 -0.025 0.000 1.121 680 I CA -0.239 61.049 61.300 -0.020 0.000 1.267 680 I CB 0.682 38.662 38.000 -0.034 0.000 1.447 680 I HN 0.731 nan 8.210 nan 0.000 0.509 681 L N 6.865 128.070 121.223 -0.029 0.000 2.072 681 L HA 0.218 4.481 4.340 -0.127 0.000 0.205 681 L C 0.842 177.707 176.870 -0.007 0.000 1.079 681 L CA 1.257 56.083 54.840 -0.023 0.000 0.752 681 L CB -0.078 41.959 42.059 -0.037 0.000 0.906 681 L HN 0.681 nan 8.230 nan 0.000 0.436 682 A N -2.917 119.903 122.820 -0.001 0.000 2.555 682 A HA 0.454 4.698 4.320 -0.127 0.000 0.297 682 A C 0.508 178.113 177.584 0.034 0.000 1.060 682 A CA -0.183 51.866 52.037 0.020 0.000 0.710 682 A CB 0.526 19.550 19.000 0.039 0.000 1.282 682 A HN -0.170 nan 8.150 nan 0.000 0.399 683 V N 0.915 120.847 119.914 0.031 0.000 2.720 683 V HA -0.037 4.006 4.120 -0.127 0.000 0.256 683 V C 1.269 177.410 176.094 0.078 0.000 1.082 683 V CA 2.408 64.730 62.300 0.037 0.000 1.101 683 V CB -0.027 31.802 31.823 0.010 0.000 0.693 683 V HN 0.900 nan 8.190 nan 0.000 0.479 684 S N -0.244 115.509 115.700 0.089 0.000 2.756 684 S HA 0.588 4.982 4.470 -0.127 0.000 0.303 684 S C 0.527 175.215 174.600 0.148 0.000 1.135 684 S CA -0.067 58.210 58.200 0.128 0.000 1.066 684 S CB 1.349 64.613 63.200 0.106 0.000 1.008 684 S HN 0.351 nan 8.310 nan 0.000 0.482 685 G N 2.974 111.904 108.800 0.216 0.000 3.523 685 G HA2 0.201 4.085 3.960 -0.127 0.000 0.270 685 G HA3 0.201 4.085 3.960 -0.127 0.000 0.270 685 G C 0.431 175.521 174.900 0.317 0.000 1.134 685 G CA -0.534 44.734 45.100 0.282 0.000 0.825 685 G HN 0.813 nan 8.290 nan 0.000 0.534 686 N N -1.599 117.242 118.700 0.235 0.000 2.782 686 N HA -0.227 4.437 4.740 -0.127 0.000 0.251 686 N C 0.251 175.905 175.510 0.240 0.000 1.101 686 N CA 0.734 53.897 53.050 0.188 0.000 0.764 686 N CB -1.606 36.961 38.487 0.133 0.000 1.122 686 N HN 0.524 nan 8.380 nan 0.000 0.561 687 Y N -0.387 119.998 120.300 0.142 0.000 2.485 687 Y HA 0.252 4.728 4.550 -0.123 0.000 0.260 687 Y C 1.705 177.685 175.900 0.132 0.000 1.173 687 Y CA -0.089 58.087 58.100 0.125 0.000 1.252 687 Y CB -0.014 38.575 38.460 0.215 0.000 1.123 687 Y HN 0.360 nan 8.280 nan 0.000 0.524 688 C N -0.895 118.492 119.300 0.145 0.000 2.442 688 C HA -0.044 4.339 4.460 -0.127 0.000 0.279 688 C C 1.174 176.160 174.990 -0.006 0.000 1.237 688 C CA 0.988 60.056 59.018 0.083 0.000 1.722 688 C CB -1.212 26.596 27.740 0.113 0.000 2.056 688 C HN 0.332 nan 8.230 nan 0.000 0.469 689 T N 0.836 115.390 114.554 -0.000 0.000 2.824 689 T HA 0.406 4.680 4.350 -0.127 0.000 0.280 689 T C -1.063 173.667 174.700 0.049 0.000 0.995 689 T CA 0.093 62.218 62.100 0.040 0.000 1.009 689 T CB 1.424 70.309 68.868 0.028 0.000 0.955 689 T HN 0.333 nan 8.240 nan 0.000 0.452 690 D N 1.942 122.379 120.400 0.062 0.000 2.280 690 D HA 0.322 4.886 4.640 -0.127 0.000 0.236 690 D C 0.070 176.400 176.300 0.050 0.000 1.082 690 D CA -0.481 53.554 54.000 0.058 0.000 0.834 690 D CB 0.478 41.317 40.800 0.064 0.000 1.100 690 D HN 0.486 nan 8.370 nan 0.000 0.486 691 K N 0.801 121.228 120.400 0.046 0.000 3.130 691 K HA -0.244 3.999 4.320 -0.127 0.000 0.282 691 K C -0.616 176.000 176.600 0.027 0.000 1.145 691 K CA 0.815 57.124 56.287 0.037 0.000 0.831 691 K CB -0.930 31.592 32.500 0.038 0.000 1.226 691 K HN 0.322 nan 8.250 nan 0.000 0.478 692 K N 0.133 120.549 120.400 0.026 0.000 2.464 692 K HA 0.356 4.600 4.320 -0.127 0.000 0.253 692 K C -2.680 173.927 176.600 0.011 0.000 0.933 692 K CA -2.052 54.245 56.287 0.017 0.000 0.801 692 K CB 1.541 34.056 32.500 0.024 0.000 1.271 692 K HN -0.220 nan 8.250 nan 0.000 0.430 693 P HA 0.264 nan 4.420 nan 0.000 0.271 693 P C -1.352 175.946 177.300 -0.003 0.000 1.216 693 P CA -0.369 62.723 63.100 -0.014 0.000 0.771 693 P CB 1.115 32.791 31.700 -0.040 0.000 0.864 694 A N 2.085 124.910 122.820 0.008 0.000 2.540 694 A HA 0.558 4.802 4.320 -0.127 0.000 0.297 694 A C 0.836 178.448 177.584 0.046 0.000 1.056 694 A CA -0.120 51.928 52.037 0.018 0.000 0.700 694 A CB 1.100 20.109 19.000 0.016 0.000 1.280 694 A HN 0.394 nan 8.150 nan 0.000 0.398 695 A N 1.627 124.477 122.820 0.051 0.000 2.019 695 A HA -0.049 4.195 4.320 -0.127 0.000 0.219 695 A C 1.779 179.434 177.584 0.119 0.000 1.164 695 A CA 1.806 53.911 52.037 0.113 0.000 0.644 695 A CB -0.601 18.454 19.000 0.093 0.000 0.805 695 A HN 1.248 nan 8.150 nan 0.000 0.449 696 I N -0.159 120.426 120.570 0.025 0.000 2.286 696 I HA -0.281 3.813 4.170 -0.127 0.000 0.248 696 I C 1.839 177.930 176.117 -0.042 0.000 1.115 696 I CA 1.613 62.875 61.300 -0.062 0.000 1.392 696 I CB -0.159 37.718 38.000 -0.204 0.000 1.065 696 I HN 0.286 nan 8.210 nan 0.000 0.418 697 N N 0.389 119.099 118.700 0.017 0.000 2.188 697 N HA -0.241 4.423 4.740 -0.127 0.000 0.184 697 N C 1.455 177.032 175.510 0.112 0.000 1.018 697 N CA 1.373 54.448 53.050 0.043 0.000 0.858 697 N CB -0.586 37.941 38.487 0.067 0.000 0.989 697 N HN 0.621 nan 8.380 nan 0.000 0.426 698 W N 1.461 122.740 121.300 -0.035 0.000 2.355 698 W HA -0.055 4.516 4.660 -0.148 0.000 0.309 698 W C 1.449 177.951 176.519 -0.029 0.000 1.206 698 W CA 0.816 58.151 57.345 -0.015 0.000 1.284 698 W CB -0.125 29.340 29.460 0.009 0.000 1.145 698 W HN -0.018 nan 8.180 nan 0.000 0.502 699 I N 0.484 121.040 120.570 -0.023 0.000 2.480 699 I HA -0.194 3.900 4.170 -0.127 0.000 0.251 699 I C 1.975 177.984 176.117 -0.181 0.000 1.124 699 I CA 1.112 62.318 61.300 -0.157 0.000 1.444 699 I CB -0.323 37.652 38.000 -0.040 0.000 1.098 699 I HN -0.119 nan 8.210 nan 0.000 0.428 700 E N 0.834 120.943 120.200 -0.151 0.000 2.460 700 E HA 0.255 4.528 4.350 -0.127 0.000 0.200 700 E C 0.908 177.432 176.600 -0.128 0.000 1.011 700 E CA 0.490 56.792 56.400 -0.164 0.000 0.912 700 E CB 0.718 30.292 29.700 -0.211 0.000 0.953 700 E HN 0.373 nan 8.360 nan 0.000 0.494 701 G N 2.100 110.837 108.800 -0.105 0.000 2.758 701 G HA2 -0.235 3.649 3.960 -0.127 0.000 0.686 701 G HA3 -0.235 3.649 3.960 -0.127 0.000 0.686 701 G C -0.590 174.288 174.900 -0.038 0.000 1.389 701 G CA -0.185 44.872 45.100 -0.071 0.000 0.845 701 G HN 0.203 nan 8.290 nan 0.000 0.572 702 R N 0.599 121.094 120.500 -0.008 0.000 2.536 702 R HA 0.589 4.853 4.340 -0.127 0.000 0.269 702 R C 0.957 177.272 176.300 0.025 0.000 1.113 702 R CA 0.814 56.921 56.100 0.012 0.000 0.948 702 R CB 1.003 31.317 30.300 0.023 0.000 1.237 702 R HN 2.821 nan 8.270 nan 0.000 0.441 703 G N 3.302 112.119 108.800 0.029 0.000 2.536 703 G HA2 -0.327 3.557 3.960 -0.127 0.000 0.280 703 G HA3 -0.327 3.557 3.960 -0.127 0.000 0.280 703 G C -1.032 173.878 174.900 0.016 0.000 1.152 703 G CA 0.221 45.339 45.100 0.029 0.000 0.970 703 G HN 0.510 nan 8.290 nan 0.000 0.549 704 K N 0.858 121.268 120.400 0.016 0.000 2.185 704 K HA 0.639 4.882 4.320 -0.127 0.000 0.269 704 K C -0.431 176.168 176.600 -0.001 0.000 0.987 704 K CA -0.089 56.201 56.287 0.004 0.000 0.865 704 K CB 1.713 34.214 32.500 0.002 0.000 1.090 704 K HN 0.439 nan 8.250 nan 0.000 0.450 705 S N 1.761 117.451 115.700 -0.018 0.000 2.457 705 S HA 0.510 4.904 4.470 -0.127 0.000 0.289 705 S C -0.607 173.975 174.600 -0.030 0.000 1.163 705 S CA -0.861 57.318 58.200 -0.035 0.000 1.078 705 S CB 0.987 64.150 63.200 -0.062 0.000 0.987 705 S HN 0.259 nan 8.310 nan 0.000 0.482 706 V N 2.966 122.864 119.914 -0.026 0.000 3.007 706 V HA 0.694 4.738 4.120 -0.127 0.000 0.311 706 V C -0.626 175.455 176.094 -0.021 0.000 1.120 706 V CA -0.777 61.511 62.300 -0.020 0.000 0.980 706 V CB 2.114 33.929 31.823 -0.013 0.000 1.033 706 V HN 0.607 nan 8.190 nan 0.000 0.429 707 V N 2.810 122.714 119.914 -0.016 0.000 2.789 707 V HA 0.795 4.839 4.120 -0.127 0.000 0.311 707 V C -1.022 175.069 176.094 -0.005 0.000 1.073 707 V CA -0.205 62.089 62.300 -0.010 0.000 0.921 707 V CB 1.837 33.656 31.823 -0.007 0.000 1.009 707 V HN 1.147 nan 8.190 nan 0.000 0.426 708 C N 5.758 125.052 119.300 -0.009 0.000 2.898 708 C HA 0.951 5.334 4.460 -0.127 0.000 0.304 708 C C -0.910 174.058 174.990 -0.036 0.000 1.237 708 C CA 0.005 59.014 59.018 -0.014 0.000 1.529 708 C CB 1.502 29.229 27.740 -0.021 0.000 2.021 708 C HN 1.121 nan 8.230 nan 0.000 0.474 709 E N 2.968 123.144 120.200 -0.039 0.000 2.412 709 E HA 0.808 5.081 4.350 -0.127 0.000 0.279 709 E C -1.367 175.185 176.600 -0.080 0.000 0.984 709 E CA -0.747 55.588 56.400 -0.107 0.000 0.788 709 E CB 1.816 31.512 29.700 -0.006 0.000 1.277 709 E HN 1.170 nan 8.360 nan 0.000 0.455 710 A N 0.786 123.511 122.820 -0.159 0.000 2.601 710 A HA 0.600 4.844 4.320 -0.127 0.000 0.291 710 A C -1.708 175.841 177.584 -0.057 0.000 1.075 710 A CA -0.670 51.330 52.037 -0.061 0.000 0.671 710 A CB 1.869 20.840 19.000 -0.048 0.000 1.277 710 A HN 0.388 nan 8.150 nan 0.000 0.417 711 V N 2.215 122.148 119.914 0.033 0.000 2.483 711 V HA 0.440 4.483 4.120 -0.127 0.000 0.297 711 V C -0.886 175.232 176.094 0.040 0.000 1.027 711 V CA -0.473 61.871 62.300 0.075 0.000 0.855 711 V CB 1.496 33.397 31.823 0.130 0.000 0.995 711 V HN 0.650 nan 8.190 nan 0.000 0.424 712 I N 6.224 126.813 120.570 0.031 0.000 2.312 712 I HA 0.408 4.501 4.170 -0.127 0.000 0.290 712 I C -2.430 173.704 176.117 0.029 0.000 1.008 712 I CA -2.904 58.409 61.300 0.022 0.000 1.226 712 I CB 1.234 39.240 38.000 0.011 0.000 1.371 712 I HN 0.329 nan 8.210 nan 0.000 0.468 713 P HA 0.056 nan 4.420 nan 0.000 0.266 713 P C 0.774 178.086 177.300 0.020 0.000 1.195 713 P CA 0.123 63.237 63.100 0.024 0.000 0.768 713 P CB 0.874 32.585 31.700 0.020 0.000 0.838 714 A N 4.545 127.377 122.820 0.020 0.000 1.927 714 A HA -0.288 3.955 4.320 -0.127 0.000 0.220 714 A C 2.086 179.678 177.584 0.013 0.000 1.185 714 A CA 1.981 54.029 52.037 0.017 0.000 0.639 714 A CB -1.125 17.885 19.000 0.016 0.000 0.820 714 A HN 0.595 nan 8.150 nan 0.000 0.451 715 K N -0.428 119.980 120.400 0.012 0.000 2.057 715 K HA -0.104 4.139 4.320 -0.127 0.000 0.207 715 K C 1.776 178.382 176.600 0.010 0.000 1.049 715 K CA 1.698 57.991 56.287 0.010 0.000 0.931 715 K CB -0.276 32.230 32.500 0.010 0.000 0.714 715 K HN 0.261 nan 8.250 nan 0.000 0.440 716 V N 0.903 120.824 119.914 0.011 0.000 2.515 716 V HA -0.197 3.847 4.120 -0.127 0.000 0.250 716 V C 2.281 178.381 176.094 0.010 0.000 1.058 716 V CA 1.315 63.621 62.300 0.011 0.000 1.064 716 V CB -0.033 31.797 31.823 0.012 0.000 0.675 716 V HN 0.164 nan 8.190 nan 0.000 0.461 717 V N -0.011 119.909 119.914 0.011 0.000 2.427 717 V HA -0.215 3.829 4.120 -0.127 0.000 0.248 717 V C 2.554 178.653 176.094 0.008 0.000 1.051 717 V CA 1.908 64.214 62.300 0.010 0.000 1.048 717 V CB -0.759 31.071 31.823 0.012 0.000 0.666 717 V HN 0.485 nan 8.190 nan 0.000 0.456 718 R N -0.029 120.476 120.500 0.008 0.000 2.062 718 R HA -0.108 4.155 4.340 -0.127 0.000 0.229 718 R C 2.312 178.615 176.300 0.005 0.000 1.128 718 R CA 1.611 57.714 56.100 0.006 0.000 0.960 718 R CB -0.230 30.074 30.300 0.006 0.000 0.855 718 R HN 0.596 nan 8.270 nan 0.000 0.432 719 E N -0.005 120.198 120.200 0.006 0.000 2.086 719 E HA -0.073 4.201 4.350 -0.127 0.000 0.190 719 E C 2.007 178.610 176.600 0.005 0.000 0.975 719 E CA 0.972 57.375 56.400 0.005 0.000 0.813 719 E CB 0.248 29.951 29.700 0.006 0.000 0.768 719 E HN 0.060 nan 8.360 nan 0.000 0.457 720 V N 1.006 120.924 119.914 0.006 0.000 2.500 720 V HA -0.090 3.954 4.120 -0.127 0.000 0.243 720 V C 1.987 178.084 176.094 0.006 0.000 1.039 720 V CA 1.060 63.364 62.300 0.006 0.000 1.053 720 V CB -0.114 31.714 31.823 0.008 0.000 0.695 720 V HN 0.213 nan 8.190 nan 0.000 0.463 721 L N -0.431 120.795 121.223 0.005 0.000 2.567 721 L HA 0.191 4.455 4.340 -0.127 0.000 0.225 721 L C 0.727 177.598 176.870 0.001 0.000 1.119 721 L CA 0.026 54.868 54.840 0.003 0.000 0.871 721 L CB -0.101 41.961 42.059 0.004 0.000 1.036 721 L HN 0.221 nan 8.230 nan 0.000 0.459 722 K N 0.720 121.121 120.400 0.002 0.000 3.071 722 K HA -0.183 4.060 4.320 -0.127 0.000 0.265 722 K C 0.138 176.738 176.600 0.000 0.000 1.060 722 K CA 1.016 57.303 56.287 0.001 0.000 0.767 722 K CB -2.297 30.202 32.500 -0.001 0.000 1.241 722 K HN 0.483 nan 8.250 nan 0.000 0.486 723 T N -1.827 112.728 114.554 0.002 0.000 2.637 723 T HA 0.567 4.840 4.350 -0.127 0.000 0.303 723 T C -1.181 173.522 174.700 0.005 0.000 1.288 723 T CA 0.275 62.376 62.100 0.002 0.000 1.040 723 T CB 1.636 70.504 68.868 0.001 0.000 1.644 723 T HN 0.259 nan 8.240 nan 0.000 0.480 724 T N -1.039 113.518 114.554 0.006 0.000 2.924 724 T HA 0.498 4.771 4.350 -0.127 0.000 0.291 724 T C 1.098 175.805 174.700 0.012 0.000 1.045 724 T CA -0.205 61.900 62.100 0.009 0.000 1.015 724 T CB 1.113 69.986 68.868 0.008 0.000 1.103 724 T HN 0.467 nan 8.240 nan 0.000 0.496 725 T N 0.456 115.019 114.554 0.015 0.000 2.746 725 T HA -0.105 4.169 4.350 -0.127 0.000 0.267 725 T C 1.665 176.377 174.700 0.021 0.000 1.039 725 T CA 1.827 63.940 62.100 0.021 0.000 1.142 725 T CB -0.393 68.491 68.868 0.026 0.000 0.866 725 T HN 0.843 nan 8.240 nan 0.000 0.444 726 E N 0.622 120.832 120.200 0.017 0.000 2.077 726 E HA -0.139 4.135 4.350 -0.127 0.000 0.193 726 E C 2.344 178.952 176.600 0.014 0.000 0.989 726 E CA 1.061 57.470 56.400 0.016 0.000 0.800 726 E CB -0.177 29.530 29.700 0.013 0.000 0.746 726 E HN 0.486 nan 8.360 nan 0.000 0.452 727 A N 0.786 123.612 122.820 0.011 0.000 1.898 727 A HA -0.155 4.089 4.320 -0.127 0.000 0.216 727 A C 2.167 179.757 177.584 0.009 0.000 1.181 727 A CA 1.308 53.350 52.037 0.008 0.000 0.620 727 A CB -0.342 18.661 19.000 0.005 0.000 0.819 727 A HN 0.254 nan 8.150 nan 0.000 0.442 728 M N -0.361 119.245 119.600 0.010 0.000 2.080 728 M HA -0.107 4.297 4.480 -0.127 0.000 0.260 728 M C 2.216 178.526 176.300 0.017 0.000 1.068 728 M CA 1.478 56.785 55.300 0.011 0.000 1.109 728 M CB -1.167 31.440 32.600 0.012 0.000 1.342 728 M HN 0.421 nan 8.290 nan 0.000 0.405 729 I N -0.259 120.324 120.570 0.022 0.000 2.208 729 I HA -0.277 3.817 4.170 -0.127 0.000 0.245 729 I C 2.372 178.504 176.117 0.024 0.000 1.097 729 I CA 1.241 62.558 61.300 0.028 0.000 1.363 729 I CB -0.375 37.644 38.000 0.032 0.000 1.051 729 I HN 0.258 nan 8.210 nan 0.000 0.413 730 E N 0.489 120.700 120.200 0.019 0.000 2.106 730 E HA -0.143 4.131 4.350 -0.127 0.000 0.192 730 E C 2.158 178.766 176.600 0.015 0.000 0.984 730 E CA 0.983 57.392 56.400 0.016 0.000 0.806 730 E CB -0.062 29.645 29.700 0.012 0.000 0.750 730 E HN 0.227 nan 8.360 nan 0.000 0.458 731 V N 0.768 120.690 119.914 0.012 0.000 2.379 731 V HA -0.209 3.834 4.120 -0.127 0.000 0.245 731 V C 2.110 178.213 176.094 0.016 0.000 1.044 731 V CA 1.842 64.147 62.300 0.009 0.000 1.036 731 V CB -0.634 31.190 31.823 0.002 0.000 0.664 731 V HN 0.317 nan 8.190 nan 0.000 0.453 732 N N 0.298 119.011 118.700 0.022 0.000 2.084 732 N HA -0.141 4.523 4.740 -0.127 0.000 0.190 732 N C 1.663 177.198 175.510 0.042 0.000 1.030 732 N CA 1.719 54.788 53.050 0.032 0.000 0.849 732 N CB -0.210 38.298 38.487 0.035 0.000 1.012 732 N HN 0.454 nan 8.380 nan 0.000 0.423 733 I N 0.287 120.879 120.570 0.037 0.000 2.179 733 I HA -0.230 3.864 4.170 -0.127 0.000 0.242 733 I C 1.417 177.558 176.117 0.040 0.000 1.088 733 I CA 0.974 62.298 61.300 0.040 0.000 1.357 733 I CB -0.303 37.715 38.000 0.031 0.000 1.051 733 I HN 0.276 nan 8.210 nan 0.000 0.409 734 N N 0.442 119.160 118.700 0.029 0.000 2.463 734 N HA -0.109 4.554 4.740 -0.127 0.000 0.181 734 N C 1.623 177.146 175.510 0.022 0.000 1.078 734 N CA 0.675 53.739 53.050 0.024 0.000 0.902 734 N CB 0.310 38.806 38.487 0.015 0.000 0.970 734 N HN 0.472 nan 8.380 nan 0.000 0.451 735 K N 0.816 121.230 120.400 0.024 0.000 2.267 735 K HA 0.119 4.363 4.320 -0.127 0.000 0.213 735 K C 1.104 177.722 176.600 0.030 0.000 1.060 735 K CA 0.165 56.461 56.287 0.015 0.000 0.935 735 K CB 0.218 32.721 32.500 0.005 0.000 1.096 735 K HN -0.149 nan 8.250 nan 0.000 0.468 736 N N 1.024 119.755 118.700 0.051 0.000 2.396 736 N HA -0.033 4.631 4.740 -0.127 0.000 0.180 736 N C 1.686 177.310 175.510 0.189 0.000 1.028 736 N CA 0.853 53.957 53.050 0.091 0.000 0.893 736 N CB 0.148 38.691 38.487 0.094 0.000 0.967 736 N HN 0.246 nan 8.380 nan 0.000 0.440 737 L N -0.906 120.410 121.223 0.154 0.000 2.546 737 L HA 0.140 4.403 4.340 -0.127 0.000 0.182 737 L C 2.023 178.991 176.870 0.165 0.000 1.167 737 L CA 0.260 55.215 54.840 0.192 0.000 0.845 737 L CB -0.605 41.508 42.059 0.090 0.000 1.134 737 L HN -0.167 nan 8.230 nan 0.000 0.500 738 V N 0.693 120.661 119.914 0.090 0.000 2.358 738 V HA -0.157 3.886 4.120 -0.127 0.000 0.246 738 V C 2.591 178.715 176.094 0.049 0.000 1.047 738 V CA 2.080 64.418 62.300 0.064 0.000 1.035 738 V CB -1.315 30.530 31.823 0.038 0.000 0.658 738 V HN 0.591 nan 8.190 nan 0.000 0.452 739 G N -0.492 108.329 108.800 0.034 0.000 2.421 739 G HA2 -0.231 3.652 3.960 -0.127 0.000 0.216 739 G HA3 -0.231 3.652 3.960 -0.127 0.000 0.216 739 G C 1.852 176.739 174.900 -0.021 0.000 1.171 739 G CA 1.152 46.254 45.100 0.003 0.000 0.775 739 G HN 0.500 nan 8.290 nan 0.000 0.543 740 S N 1.031 116.712 115.700 -0.032 0.000 2.382 740 S HA -0.030 4.364 4.470 -0.127 0.000 0.228 740 S C 2.762 177.304 174.600 -0.098 0.000 1.027 740 S CA 1.219 59.324 58.200 -0.158 0.000 0.991 740 S CB -0.351 62.635 63.200 -0.357 0.000 0.823 740 S HN 0.595 nan 8.310 nan 0.000 0.469 741 A N 1.762 124.627 122.820 0.075 0.000 1.902 741 A HA -0.072 4.172 4.320 -0.127 0.000 0.217 741 A C 2.066 179.666 177.584 0.027 0.000 1.181 741 A CA 1.413 53.512 52.037 0.104 0.000 0.623 741 A CB -0.504 18.576 19.000 0.134 0.000 0.818 741 A HN 0.364 nan 8.150 nan 0.000 0.443 742 M N -0.279 119.328 119.600 0.012 0.000 2.213 742 M HA -0.025 4.379 4.480 -0.127 0.000 0.263 742 M C 2.218 178.504 176.300 -0.023 0.000 1.062 742 M CA 1.267 56.565 55.300 -0.003 0.000 1.105 742 M CB -1.547 31.051 32.600 -0.003 0.000 1.385 742 M HN 0.464 nan 8.290 nan 0.000 0.417 743 A N -0.507 122.285 122.820 -0.046 0.000 2.238 743 A HA 0.397 4.640 4.320 -0.127 0.000 0.208 743 A C 1.513 179.052 177.584 -0.075 0.000 1.177 743 A CA 0.791 52.789 52.037 -0.064 0.000 0.804 743 A CB -0.886 18.062 19.000 -0.088 0.000 0.823 743 A HN 0.645 nan 8.150 nan 0.000 0.482 744 G N -0.161 108.600 108.800 -0.066 0.000 2.298 744 G HA2 -0.171 3.712 3.960 -0.127 0.000 0.287 744 G HA3 -0.171 3.712 3.960 -0.127 0.000 0.287 744 G C 0.173 175.003 174.900 -0.117 0.000 1.075 744 G CA 0.552 45.613 45.100 -0.065 0.000 0.960 744 G HN 1.039 nan 8.290 nan 0.000 0.502 745 S N -0.534 115.048 115.700 -0.196 0.000 2.554 745 S HA 0.733 5.127 4.470 -0.127 0.000 0.278 745 S C 0.466 174.861 174.600 -0.342 0.000 1.242 745 S CA -0.826 57.173 58.200 -0.334 0.000 1.051 745 S CB 0.415 63.275 63.200 -0.566 0.000 0.986 745 S HN 0.399 nan 8.310 nan 0.000 0.502 746 I N 4.197 124.561 120.570 -0.344 0.000 2.382 746 I HA 0.384 4.478 4.170 -0.127 0.000 0.285 746 I C 1.283 177.011 176.117 -0.648 0.000 1.007 746 I CA 0.155 61.236 61.300 -0.364 0.000 1.142 746 I CB 0.268 38.136 38.000 -0.220 0.000 1.289 746 I HN 1.030 nan 8.210 nan 0.000 0.453 747 G N 4.921 113.055 108.800 -1.110 0.000 2.179 747 G HA2 -0.219 3.664 3.960 -0.127 0.000 0.260 747 G HA3 -0.219 3.664 3.960 -0.127 0.000 0.260 747 G C 0.810 175.251 174.900 -0.765 0.000 0.977 747 G CA 0.076 44.272 45.100 -1.507 0.000 0.641 747 G HN 0.919 nan 8.290 nan 0.000 0.533 748 G N -0.190 108.163 108.800 -0.745 0.000 4.294 748 G HA2 0.488 4.372 3.960 -0.127 0.000 0.301 748 G HA3 0.488 4.372 3.960 -0.127 0.000 0.301 748 G C 0.074 174.641 174.900 -0.554 0.000 1.321 748 G CA -0.471 44.323 45.100 -0.510 0.000 1.190 748 G HN 0.399 nan 8.290 nan 0.000 0.600 749 Y N 1.535 121.744 120.300 -0.151 0.000 2.960 749 Y HA 0.238 4.708 4.550 -0.132 0.000 0.393 749 Y C 0.746 176.647 175.900 0.002 0.000 1.118 749 Y CA -0.849 57.220 58.100 -0.051 0.000 1.850 749 Y CB -0.365 38.094 38.460 -0.001 0.000 1.827 749 Y HN 0.579 nan 8.280 nan 0.000 0.463 750 N N -1.843 116.884 118.700 0.046 0.000 2.853 750 N HA 0.673 5.337 4.740 -0.127 0.000 0.258 750 N C 0.109 175.640 175.510 0.035 0.000 1.444 750 N CA -0.529 52.557 53.050 0.061 0.000 0.837 750 N CB 0.804 39.327 38.487 0.060 0.000 1.489 750 N HN -0.063 nan 8.380 nan 0.000 0.529 751 A N -0.646 122.218 122.820 0.073 0.000 1.887 751 A HA 0.117 4.361 4.320 -0.127 0.000 0.210 751 A C 0.722 178.394 177.584 0.147 0.000 1.221 751 A CA 1.467 53.546 52.037 0.070 0.000 0.635 751 A CB -0.891 18.135 19.000 0.043 0.000 0.881 751 A HN 0.979 nan 8.150 nan 0.000 0.456 752 H N -4.823 114.228 119.070 -0.031 0.000 3.407 752 H HA 0.635 5.147 4.556 -0.074 0.000 0.222 752 H C 0.753 176.057 175.328 -0.041 0.000 1.357 752 H CA 0.098 56.123 56.048 -0.038 0.000 1.145 752 H CB -0.190 29.552 29.762 -0.033 0.000 2.622 752 H HN 0.229 nan 8.280 nan 0.000 0.556 753 A N 1.271 124.036 122.820 -0.092 0.000 1.948 753 A HA -0.141 4.103 4.320 -0.127 0.000 0.220 753 A C 2.565 180.040 177.584 -0.182 0.000 1.177 753 A CA 1.977 53.923 52.037 -0.152 0.000 0.636 753 A CB -0.883 18.077 19.000 -0.068 0.000 0.815 753 A HN 0.762 nan 8.150 nan 0.000 0.449 754 A N 0.010 122.748 122.820 -0.137 0.000 1.978 754 A HA -0.221 4.023 4.320 -0.127 0.000 0.220 754 A C 1.947 179.438 177.584 -0.155 0.000 1.170 754 A CA 1.848 53.799 52.037 -0.143 0.000 0.636 754 A CB -0.612 18.329 19.000 -0.097 0.000 0.810 754 A HN 0.555 nan 8.150 nan 0.000 0.448 755 N N -0.156 118.447 118.700 -0.162 0.000 2.084 755 N HA -0.119 4.545 4.740 -0.127 0.000 0.190 755 N C 1.464 176.873 175.510 -0.168 0.000 1.030 755 N CA 1.560 54.525 53.050 -0.141 0.000 0.849 755 N CB -0.389 38.025 38.487 -0.122 0.000 1.012 755 N HN 0.428 nan 8.380 nan 0.000 0.423 756 I N 0.228 120.652 120.570 -0.244 0.000 2.286 756 I HA -0.133 3.960 4.170 -0.127 0.000 0.245 756 I C 2.229 178.257 176.117 -0.148 0.000 1.104 756 I CA 0.510 61.703 61.300 -0.179 0.000 1.397 756 I CB -0.586 37.299 38.000 -0.193 0.000 1.072 756 I HN -0.129 nan 8.210 nan 0.000 0.417 757 V N 0.232 120.019 119.914 -0.212 0.000 2.287 757 V HA -0.328 3.715 4.120 -0.127 0.000 0.248 757 V C 2.475 178.347 176.094 -0.370 0.000 1.053 757 V CA 2.510 64.604 62.300 -0.344 0.000 1.027 757 V CB -1.120 30.417 31.823 -0.477 0.000 0.646 757 V HN 0.460 nan 8.190 nan 0.000 0.447 758 T N 0.267 114.670 114.554 -0.253 0.000 2.708 758 T HA -0.165 4.109 4.350 -0.127 0.000 0.266 758 T C 2.052 176.741 174.700 -0.018 0.000 1.037 758 T CA 1.651 63.671 62.100 -0.133 0.000 1.146 758 T CB -0.451 68.362 68.868 -0.092 0.000 0.865 758 T HN 0.579 nan 8.240 nan 0.000 0.435 759 A N 1.056 123.860 122.820 -0.027 0.000 1.902 759 A HA -0.010 4.233 4.320 -0.127 0.000 0.217 759 A C 2.290 179.901 177.584 0.045 0.000 1.181 759 A CA 1.224 53.266 52.037 0.008 0.000 0.623 759 A CB -0.727 18.268 19.000 -0.010 0.000 0.818 759 A HN 0.534 nan 8.150 nan 0.000 0.443 760 I N -2.062 118.544 120.570 0.061 0.000 2.353 760 I HA -0.202 3.891 4.170 -0.127 0.000 0.248 760 I C 2.321 178.556 176.117 0.196 0.000 1.119 760 I CA 1.010 62.375 61.300 0.108 0.000 1.417 760 I CB -0.412 37.653 38.000 0.110 0.000 1.078 760 I HN 0.308 nan 8.210 nan 0.000 0.421 761 Y N 1.025 121.311 120.300 -0.024 0.000 2.181 761 Y HA -0.197 4.317 4.550 -0.061 0.000 0.288 761 Y C 2.461 178.354 175.900 -0.010 0.000 1.146 761 Y CA 1.120 59.210 58.100 -0.018 0.000 1.164 761 Y CB -0.699 37.751 38.460 -0.016 0.000 0.982 761 Y HN 0.092 nan 8.280 nan 0.000 0.515 762 I N -0.803 119.861 120.570 0.157 0.000 2.252 762 I HA -0.290 3.804 4.170 -0.127 0.000 0.245 762 I C 2.520 178.668 176.117 0.052 0.000 1.102 762 I CA 1.148 62.498 61.300 0.084 0.000 1.385 762 I CB -0.580 37.459 38.000 0.065 0.000 1.064 762 I HN 0.121 nan 8.210 nan 0.000 0.414 763 A N -0.342 122.509 122.820 0.051 0.000 1.930 763 A HA -0.191 4.052 4.320 -0.127 0.000 0.217 763 A C 2.062 179.655 177.584 0.016 0.000 1.175 763 A CA 1.462 53.518 52.037 0.032 0.000 0.627 763 A CB -0.892 18.127 19.000 0.032 0.000 0.815 763 A HN 0.573 nan 8.150 nan 0.000 0.443 764 C N -0.678 118.627 119.300 0.008 0.000 2.614 764 C HA 0.498 4.881 4.460 -0.127 0.000 0.299 764 C C 1.741 176.700 174.990 -0.052 0.000 1.293 764 C CA -0.204 58.798 59.018 -0.027 0.000 1.713 764 C CB -1.248 26.465 27.740 -0.045 0.000 1.890 764 C HN 1.043 nan 8.230 nan 0.000 0.602 765 G N 1.374 110.155 108.800 -0.033 0.000 2.198 765 G HA2 -0.193 3.691 3.960 -0.127 0.000 0.260 765 G HA3 -0.193 3.691 3.960 -0.127 0.000 0.260 765 G C 0.018 174.871 174.900 -0.080 0.000 1.025 765 G CA 0.096 45.173 45.100 -0.039 0.000 0.769 765 G HN 0.529 nan 8.290 nan 0.000 0.507 766 Q N -0.062 119.659 119.800 -0.132 0.000 2.237 766 Q HA 0.361 4.625 4.340 -0.127 0.000 0.219 766 Q C -0.011 175.935 176.000 -0.091 0.000 0.999 766 Q CA -0.580 55.074 55.803 -0.249 0.000 0.959 766 Q CB 0.593 28.895 28.738 -0.727 0.000 1.173 766 Q HN 0.331 nan 8.270 nan 0.000 0.527 767 D N 0.074 120.434 120.400 -0.068 0.000 2.393 767 D HA 0.230 4.794 4.640 -0.127 0.000 0.232 767 D C 0.388 176.784 176.300 0.161 0.000 1.192 767 D CA -0.081 53.942 54.000 0.039 0.000 0.882 767 D CB 0.881 41.699 40.800 0.030 0.000 1.038 767 D HN 0.519 nan 8.370 nan 0.000 0.499 768 A N 3.959 126.871 122.820 0.154 0.000 2.019 768 A HA -0.086 4.158 4.320 -0.127 0.000 0.219 768 A C 2.085 179.737 177.584 0.114 0.000 1.164 768 A CA 1.616 53.760 52.037 0.179 0.000 0.644 768 A CB -0.326 18.738 19.000 0.108 0.000 0.805 768 A HN 0.630 nan 8.150 nan 0.000 0.449 769 A N -0.777 122.094 122.820 0.085 0.000 2.070 769 A HA -0.182 4.062 4.320 -0.127 0.000 0.220 769 A C 1.926 179.548 177.584 0.063 0.000 1.159 769 A CA 1.426 53.496 52.037 0.055 0.000 0.656 769 A CB -0.452 18.575 19.000 0.045 0.000 0.800 769 A HN 0.661 nan 8.150 nan 0.000 0.453 770 Q N 0.151 120.019 119.800 0.114 0.000 2.515 770 Q HA -0.116 4.148 4.340 -0.127 0.000 0.212 770 Q C 1.278 177.325 176.000 0.078 0.000 0.970 770 Q CA 0.653 56.533 55.803 0.128 0.000 0.941 770 Q CB -0.133 28.718 28.738 0.188 0.000 0.998 770 Q HN 0.906 nan 8.270 nan 0.000 0.518 771 N N -0.584 118.112 118.700 -0.008 0.000 2.453 771 N HA -0.121 4.543 4.740 -0.127 0.000 0.183 771 N C 1.406 176.868 175.510 -0.081 0.000 1.041 771 N CA 0.752 53.712 53.050 -0.150 0.000 0.900 771 N CB -0.591 37.778 38.487 -0.197 0.000 0.961 771 N HN 0.004 nan 8.380 nan 0.000 0.443 772 V N 0.692 120.588 119.914 -0.031 0.000 2.231 772 V HA -0.193 3.850 4.120 -0.127 0.000 0.248 772 V C 2.448 178.533 176.094 -0.016 0.000 1.054 772 V CA 2.367 64.653 62.300 -0.024 0.000 1.015 772 V CB -1.209 30.611 31.823 -0.005 0.000 0.638 772 V HN 0.603 nan 8.190 nan 0.000 0.444 773 G N -2.030 106.777 108.800 0.011 0.000 2.595 773 G HA2 -0.095 3.789 3.960 -0.127 0.000 0.213 773 G HA3 -0.095 3.789 3.960 -0.127 0.000 0.213 773 G C 1.729 176.653 174.900 0.041 0.000 1.141 773 G CA 0.739 45.859 45.100 0.033 0.000 0.806 773 G HN 0.475 nan 8.290 nan 0.000 0.530 774 S N 1.119 116.832 115.700 0.023 0.000 2.419 774 S HA -0.077 4.317 4.470 -0.127 0.000 0.233 774 S C 2.470 177.050 174.600 -0.033 0.000 1.016 774 S CA 1.184 59.394 58.200 0.015 0.000 0.974 774 S CB -0.082 63.124 63.200 0.011 0.000 0.786 774 S HN 0.317 nan 8.310 nan 0.000 0.492 775 S N 1.723 117.383 115.700 -0.066 0.000 2.561 775 S HA 0.110 4.503 4.470 -0.127 0.000 0.225 775 S C 0.471 175.070 174.600 -0.002 0.000 0.977 775 S CA -0.120 58.038 58.200 -0.070 0.000 0.926 775 S CB -0.231 62.908 63.200 -0.101 0.000 0.769 775 S HN 0.447 nan 8.310 nan 0.000 0.533 776 N N 1.698 120.433 118.700 0.059 0.000 2.357 776 N HA 0.112 4.776 4.740 -0.127 0.000 0.257 776 N C -0.460 175.208 175.510 0.264 0.000 1.250 776 N CA 0.391 53.534 53.050 0.157 0.000 0.862 776 N CB 0.449 39.144 38.487 0.348 0.000 1.066 776 N HN 0.288 nan 8.380 nan 0.000 0.468 777 C N 3.487 122.965 119.300 0.295 0.000 3.199 777 C HA 0.516 4.900 4.460 -0.127 0.000 0.392 777 C C -1.036 174.167 174.990 0.355 0.000 1.050 777 C CA -0.998 58.203 59.018 0.305 0.000 1.222 777 C CB 0.288 28.106 27.740 0.129 0.000 1.595 777 C HN 0.767 nan 8.230 nan 0.000 0.560 778 I N 5.180 125.987 120.570 0.395 0.000 2.382 778 I HA 0.514 4.608 4.170 -0.127 0.000 0.286 778 I C -0.100 176.125 176.117 0.180 0.000 1.002 778 I CA 0.332 61.840 61.300 0.347 0.000 1.135 778 I CB 1.677 39.916 38.000 0.397 0.000 1.288 778 I HN 0.781 nan 8.210 nan 0.000 0.448 779 T N 8.320 122.962 114.554 0.147 0.000 2.744 779 T HA 0.526 4.800 4.350 -0.127 0.000 0.291 779 T C -0.273 174.471 174.700 0.072 0.000 0.957 779 T CA -0.296 61.854 62.100 0.083 0.000 1.002 779 T CB 0.667 69.578 68.868 0.071 0.000 0.919 779 T HN 0.364 nan 8.240 nan 0.000 0.468 780 L N 3.818 125.068 121.223 0.046 0.000 2.362 780 L HA 0.693 4.956 4.340 -0.127 0.000 0.271 780 L C -0.357 176.535 176.870 0.037 0.000 1.002 780 L CA -0.855 54.019 54.840 0.056 0.000 0.818 780 L CB 1.988 44.097 42.059 0.084 0.000 1.298 780 L HN 0.440 nan 8.230 nan 0.000 0.420 781 M N 2.931 122.570 119.600 0.065 0.000 2.446 781 M HA 0.459 4.862 4.480 -0.127 0.000 0.294 781 M C -1.181 175.190 176.300 0.118 0.000 1.158 781 M CA -0.411 54.931 55.300 0.070 0.000 0.899 781 M CB 3.005 35.627 32.600 0.037 0.000 1.687 781 M HN 0.660 nan 8.290 nan 0.000 0.455 782 E N 1.616 121.920 120.200 0.173 0.000 2.407 782 E HA 0.751 5.024 4.350 -0.127 0.000 0.279 782 E C -1.566 175.112 176.600 0.130 0.000 1.012 782 E CA -1.219 55.266 56.400 0.142 0.000 0.800 782 E CB 1.554 31.331 29.700 0.129 0.000 1.276 782 E HN 0.692 nan 8.360 nan 0.000 0.452 783 A N 1.372 124.236 122.820 0.073 0.000 2.477 783 A HA 0.464 4.708 4.320 -0.127 0.000 0.246 783 A C -0.038 177.575 177.584 0.048 0.000 1.078 783 A CA 0.312 52.382 52.037 0.055 0.000 0.770 783 A CB 0.668 19.687 19.000 0.031 0.000 1.011 783 A HN 0.482 nan 8.150 nan 0.000 0.494 784 S N 0.577 116.310 115.700 0.054 0.000 2.697 784 S HA 0.851 5.245 4.470 -0.127 0.000 0.289 784 S C 0.031 174.647 174.600 0.027 0.000 1.149 784 S CA 0.659 58.881 58.200 0.038 0.000 0.850 784 S CB 1.271 64.521 63.200 0.084 0.000 1.151 784 S HN 2.734 nan 8.310 nan 0.000 0.491 785 G N 2.266 111.076 108.800 0.015 0.000 2.757 785 G HA2 -0.106 3.777 3.960 -0.127 0.000 0.638 785 G HA3 -0.106 3.777 3.960 -0.127 0.000 0.638 785 G C -2.462 172.441 174.900 0.006 0.000 1.344 785 G CA -0.232 44.876 45.100 0.013 0.000 0.855 785 G HN 0.581 nan 8.290 nan 0.000 0.537 786 P HA 0.002 nan 4.420 nan 0.000 0.215 786 P C 2.087 179.389 177.300 0.003 0.000 1.157 786 P CA 2.754 65.856 63.100 0.002 0.000 0.863 786 P CB -0.081 31.621 31.700 0.003 0.000 0.787 787 T N -5.129 109.429 114.554 0.006 0.000 3.129 787 T HA 0.055 4.329 4.350 -0.127 0.000 0.251 787 T C 0.834 175.539 174.700 0.008 0.000 1.117 787 T CA 0.022 62.126 62.100 0.007 0.000 1.034 787 T CB -1.103 67.769 68.868 0.008 0.000 0.968 787 T HN 0.153 nan 8.240 nan 0.000 0.526 788 N N 0.952 119.658 118.700 0.010 0.000 2.754 788 N HA -0.187 4.477 4.740 -0.127 0.000 0.248 788 N C 0.077 175.598 175.510 0.018 0.000 1.093 788 N CA 0.793 53.850 53.050 0.012 0.000 0.699 788 N CB -0.582 37.910 38.487 0.008 0.000 1.016 788 N HN 0.678 nan 8.380 nan 0.000 0.552 789 E N -0.603 119.609 120.200 0.019 0.000 2.539 789 E HA 0.068 4.341 4.350 -0.127 0.000 0.215 789 E C -0.657 175.959 176.600 0.027 0.000 0.965 789 E CA -0.213 56.200 56.400 0.021 0.000 1.019 789 E CB 0.425 30.134 29.700 0.016 0.000 1.059 789 E HN 0.306 nan 8.360 nan 0.000 0.496 790 D N 1.056 121.476 120.400 0.033 0.000 2.264 790 D HA 0.138 4.702 4.640 -0.127 0.000 0.249 790 D C -0.442 175.894 176.300 0.060 0.000 1.070 790 D CA -0.405 53.620 54.000 0.042 0.000 0.912 790 D CB 1.793 42.621 40.800 0.046 0.000 1.193 790 D HN -0.040 nan 8.370 nan 0.000 0.427 791 L N 3.082 124.340 121.223 0.058 0.000 2.261 791 L HA 0.195 4.459 4.340 -0.127 0.000 0.289 791 L C -1.116 175.810 176.870 0.094 0.000 1.059 791 L CA -0.594 54.287 54.840 0.067 0.000 0.816 791 L CB 0.144 42.224 42.059 0.033 0.000 1.191 791 L HN 0.236 nan 8.230 nan 0.000 0.431 792 Y N 6.219 126.526 120.300 0.011 0.000 2.316 792 Y HA 0.570 5.048 4.550 -0.119 0.000 0.331 792 Y C -0.668 175.240 175.900 0.015 0.000 1.083 792 Y CA -0.433 57.674 58.100 0.012 0.000 1.206 792 Y CB 0.864 39.329 38.460 0.009 0.000 1.195 792 Y HN 0.648 nan 8.280 nan 0.000 0.497 793 I N 5.828 125.966 120.570 -0.720 0.000 2.686 793 I HA 0.594 4.688 4.170 -0.127 0.000 0.295 793 I C -1.474 174.221 176.117 -0.703 0.000 1.114 793 I CA -0.418 60.562 61.300 -0.534 0.000 1.038 793 I CB 1.819 39.685 38.000 -0.223 0.000 1.238 793 I HN 0.784 nan 8.210 nan 0.000 0.420 794 S N 5.625 121.090 115.700 -0.393 0.000 2.546 794 S HA 0.687 5.081 4.470 -0.127 0.000 0.274 794 S C -1.386 173.171 174.600 -0.073 0.000 1.121 794 S CA -0.649 57.420 58.200 -0.218 0.000 0.887 794 S CB 1.570 64.704 63.200 -0.110 0.000 1.094 794 S HN 0.688 nan 8.310 nan 0.000 0.474 795 C N 2.177 121.453 119.300 -0.039 0.000 2.431 795 C HA 0.834 5.218 4.460 -0.127 0.000 0.321 795 C C -0.223 174.775 174.990 0.012 0.000 1.202 795 C CA -0.306 58.714 59.018 0.004 0.000 1.398 795 C CB 1.246 28.985 27.740 -0.001 0.000 2.047 795 C HN 0.974 nan 8.230 nan 0.000 0.465 796 T N 4.936 119.512 114.554 0.037 0.000 2.809 796 T HA 0.540 4.814 4.350 -0.127 0.000 0.284 796 T C -0.454 174.269 174.700 0.040 0.000 0.992 796 T CA -0.235 61.872 62.100 0.012 0.000 0.957 796 T CB 0.772 69.628 68.868 -0.020 0.000 0.942 796 T HN 0.565 nan 8.240 nan 0.000 0.439 797 M N 5.297 124.907 119.600 0.018 0.000 1.999 797 M HA 0.273 4.676 4.480 -0.127 0.000 0.299 797 M C -1.890 174.412 176.300 0.003 0.000 0.900 797 M CA -2.127 53.203 55.300 0.050 0.000 0.904 797 M CB 2.513 35.141 32.600 0.046 0.000 1.477 797 M HN 0.258 nan 8.290 nan 0.000 0.403 798 P HA -0.023 nan 4.420 nan 0.000 0.233 798 P C 0.114 177.405 177.300 -0.015 0.000 1.167 798 P CA 0.778 63.828 63.100 -0.083 0.000 0.770 798 P CB 0.240 31.794 31.700 -0.243 0.000 0.837 799 S N -0.895 114.832 115.700 0.045 0.000 2.407 799 S HA 0.369 4.763 4.470 -0.127 0.000 0.166 799 S C -0.211 174.431 174.600 0.070 0.000 1.445 799 S CA -0.686 57.547 58.200 0.055 0.000 1.260 799 S CB -1.099 62.148 63.200 0.078 0.000 1.401 799 S HN -0.087 nan 8.310 nan 0.000 0.379 800 I N 2.234 122.843 120.570 0.065 0.000 2.363 800 I HA 0.221 4.315 4.170 -0.127 0.000 0.292 800 I C 0.052 176.232 176.117 0.105 0.000 1.075 800 I CA -0.087 61.275 61.300 0.103 0.000 1.333 800 I CB 0.606 38.658 38.000 0.087 0.000 1.415 800 I HN 0.428 nan 8.210 nan 0.000 0.502 801 E N 7.396 127.685 120.200 0.149 0.000 2.046 801 E HA 0.600 4.874 4.350 -0.127 0.000 0.279 801 E C -0.695 175.933 176.600 0.046 0.000 0.989 801 E CA -0.117 56.340 56.400 0.095 0.000 0.798 801 E CB 1.680 31.442 29.700 0.104 0.000 1.086 801 E HN 0.473 nan 8.360 nan 0.000 0.399 802 I N 1.544 122.094 120.570 -0.034 0.000 3.102 802 I HA 0.712 4.806 4.170 -0.127 0.000 0.310 802 I C -0.815 175.229 176.117 -0.122 0.000 1.246 802 I CA -0.577 60.633 61.300 -0.149 0.000 0.979 802 I CB 2.229 40.159 38.000 -0.116 0.000 1.267 802 I HN 0.581 nan 8.210 nan 0.000 0.451 803 G N 0.505 109.211 108.800 -0.157 0.000 2.673 803 G HA2 0.450 4.333 3.960 -0.127 0.000 0.292 803 G HA3 0.450 4.333 3.960 -0.127 0.000 0.292 803 G C -0.464 174.364 174.900 -0.121 0.000 1.450 803 G CA 0.224 45.252 45.100 -0.119 0.000 0.837 803 G HN 0.598 nan 8.290 nan 0.000 0.505 804 T N -2.630 111.863 114.554 -0.101 0.000 3.091 804 T HA 0.492 4.765 4.350 -0.127 0.000 0.277 804 T C -0.012 174.644 174.700 -0.074 0.000 0.996 804 T CA -0.077 61.972 62.100 -0.085 0.000 0.897 804 T CB 0.383 69.208 68.868 -0.073 0.000 1.109 804 T HN 0.602 nan 8.240 nan 0.000 0.534 805 V N 0.837 120.704 119.914 -0.079 0.000 2.760 805 V HA 0.811 4.854 4.120 -0.127 0.000 0.309 805 V C 0.577 176.637 176.094 -0.057 0.000 1.077 805 V CA 0.122 62.382 62.300 -0.066 0.000 0.910 805 V CB 1.081 32.857 31.823 -0.078 0.000 1.008 805 V HN 0.911 nan 8.190 nan 0.000 0.424 806 G N 2.778 111.553 108.800 -0.041 0.000 2.746 806 G HA2 0.436 4.320 3.960 -0.127 0.000 0.685 806 G HA3 0.436 4.320 3.960 -0.127 0.000 0.685 806 G C 0.528 175.409 174.900 -0.032 0.000 1.350 806 G CA -0.125 44.956 45.100 -0.031 0.000 0.837 806 G HN 2.376 nan 8.290 nan 0.000 0.564 807 G N -0.236 108.551 108.800 -0.021 0.000 2.596 807 G HA2 0.151 4.035 3.960 -0.127 0.000 0.295 807 G HA3 0.151 4.035 3.960 -0.127 0.000 0.295 807 G C 1.964 176.854 174.900 -0.015 0.000 1.240 807 G CA 2.014 47.103 45.100 -0.017 0.000 0.985 807 G HN 2.526 nan 8.290 nan 0.000 0.555 808 G N -0.562 108.228 108.800 -0.018 0.000 2.559 808 G HA2 0.171 4.055 3.960 -0.127 0.000 0.216 808 G HA3 0.171 4.055 3.960 -0.127 0.000 0.216 808 G C 1.851 176.739 174.900 -0.021 0.000 1.126 808 G CA 2.270 47.364 45.100 -0.010 0.000 0.778 808 G HN 1.928 nan 8.290 nan 0.000 0.543 809 T N -1.694 112.839 114.554 -0.036 0.000 3.113 809 T HA -0.009 4.265 4.350 -0.127 0.000 0.263 809 T C 1.869 176.550 174.700 -0.033 0.000 1.143 809 T CA 0.857 62.933 62.100 -0.041 0.000 1.090 809 T CB -0.198 68.636 68.868 -0.056 0.000 0.922 809 T HN 0.108 nan 8.240 nan 0.000 0.521 810 N N 0.961 119.645 118.700 -0.026 0.000 2.463 810 N HA 0.207 4.870 4.740 -0.127 0.000 0.181 810 N C 0.344 175.836 175.510 -0.030 0.000 1.078 810 N CA 0.203 53.238 53.050 -0.025 0.000 0.902 810 N CB -0.212 38.264 38.487 -0.018 0.000 0.970 810 N HN 0.518 nan 8.380 nan 0.000 0.451 811 L N 0.858 122.066 121.223 -0.026 0.000 2.371 811 L HA 0.196 4.459 4.340 -0.127 0.000 0.272 811 L C 1.732 178.572 176.870 -0.050 0.000 1.124 811 L CA -0.429 54.389 54.840 -0.037 0.000 0.816 811 L CB 1.028 43.088 42.059 0.001 0.000 1.129 811 L HN -0.076 nan 8.230 nan 0.000 0.448 812 L N 2.318 123.491 121.223 -0.084 0.000 2.017 812 L HA -0.126 4.137 4.340 -0.127 0.000 0.208 812 L C -0.382 176.452 176.870 -0.059 0.000 1.073 812 L CA 1.467 56.259 54.840 -0.080 0.000 0.745 812 L CB -1.503 40.489 42.059 -0.112 0.000 0.894 812 L HN 0.591 nan 8.230 nan 0.000 0.432 813 P HA -0.186 nan 4.420 nan 0.000 0.215 813 P C 1.394 178.684 177.300 -0.017 0.000 1.153 813 P CA 1.130 64.211 63.100 -0.032 0.000 0.853 813 P CB -0.090 31.600 31.700 -0.016 0.000 0.788 814 Q N -0.277 119.516 119.800 -0.013 0.000 2.230 814 Q HA -0.132 4.132 4.340 -0.127 0.000 0.202 814 Q C 1.968 177.957 176.000 -0.019 0.000 0.963 814 Q CA 1.272 57.068 55.803 -0.011 0.000 0.866 814 Q CB -1.115 27.617 28.738 -0.010 0.000 0.931 814 Q HN 0.444 nan 8.270 nan 0.000 0.452 815 Q N 0.675 120.460 119.800 -0.025 0.000 2.167 815 Q HA -0.018 4.246 4.340 -0.127 0.000 0.202 815 Q C 2.097 178.086 176.000 -0.018 0.000 0.970 815 Q CA 1.299 57.087 55.803 -0.025 0.000 0.855 815 Q CB -0.159 28.562 28.738 -0.030 0.000 0.911 815 Q HN 0.517 nan 8.270 nan 0.000 0.438 816 A N 0.142 122.951 122.820 -0.018 0.000 1.902 816 A HA -0.191 4.053 4.320 -0.127 0.000 0.217 816 A C 2.260 179.843 177.584 -0.002 0.000 1.181 816 A CA 1.231 53.261 52.037 -0.011 0.000 0.623 816 A CB -0.822 18.170 19.000 -0.014 0.000 0.818 816 A HN 0.474 nan 8.150 nan 0.000 0.443 817 C N -0.927 118.373 119.300 -0.001 0.000 2.440 817 C HA 0.038 4.422 4.460 -0.127 0.000 0.278 817 C C 2.617 177.611 174.990 0.007 0.000 1.295 817 C CA 0.833 59.855 59.018 0.006 0.000 1.738 817 C CB -1.423 26.320 27.740 0.006 0.000 1.987 817 C HN 0.621 nan 8.230 nan 0.000 0.492 818 L N 0.128 121.348 121.223 -0.004 0.000 2.093 818 L HA -0.189 4.075 4.340 -0.127 0.000 0.208 818 L C 2.758 179.634 176.870 0.010 0.000 1.085 818 L CA 1.406 56.242 54.840 -0.006 0.000 0.755 818 L CB -0.680 41.365 42.059 -0.022 0.000 0.904 818 L HN 0.432 nan 8.230 nan 0.000 0.435 819 Q N -0.600 119.205 119.800 0.008 0.000 2.124 819 Q HA -0.252 4.011 4.340 -0.127 0.000 0.202 819 Q C 2.288 178.306 176.000 0.030 0.000 0.977 819 Q CA 1.574 57.386 55.803 0.015 0.000 0.850 819 Q CB -0.156 28.586 28.738 0.005 0.000 0.901 819 Q HN 0.483 nan 8.270 nan 0.000 0.429 820 M N 0.257 119.876 119.600 0.032 0.000 2.202 820 M HA -0.183 4.221 4.480 -0.127 0.000 0.262 820 M C 1.303 177.653 176.300 0.084 0.000 1.063 820 M CA 1.411 56.739 55.300 0.045 0.000 1.097 820 M CB 0.186 32.810 32.600 0.039 0.000 1.382 820 M HN 0.195 nan 8.290 nan 0.000 0.413 821 L N -1.052 120.229 121.223 0.095 0.000 2.585 821 L HA 0.247 4.511 4.340 -0.127 0.000 0.226 821 L C 1.211 178.195 176.870 0.190 0.000 1.113 821 L CA 0.337 55.282 54.840 0.174 0.000 0.876 821 L CB -0.114 41.994 42.059 0.081 0.000 1.072 821 L HN 0.590 nan 8.230 nan 0.000 0.468 822 G N 1.084 109.947 108.800 0.105 0.000 2.176 822 G HA2 -0.252 3.631 3.960 -0.127 0.000 0.252 822 G HA3 -0.252 3.631 3.960 -0.127 0.000 0.252 822 G C 0.529 175.469 174.900 0.067 0.000 1.024 822 G CA 0.399 45.549 45.100 0.083 0.000 0.755 822 G HN 0.364 nan 8.290 nan 0.000 0.507 823 V N -3.462 116.476 119.914 0.040 0.000 3.166 823 V HA 0.483 4.527 4.120 -0.127 0.000 0.332 823 V C 0.644 176.732 176.094 -0.010 0.000 1.434 823 V CA 0.287 62.594 62.300 0.012 0.000 1.121 823 V CB 0.853 32.672 31.823 -0.007 0.000 1.062 823 V HN 0.421 nan 8.190 nan 0.000 0.489 824 Q N 2.081 121.878 119.800 -0.006 0.000 2.311 824 Q HA 0.458 4.722 4.340 -0.127 0.000 0.272 824 Q C 0.807 176.794 176.000 -0.022 0.000 1.012 824 Q CA 1.828 57.621 55.803 -0.017 0.000 0.891 824 Q CB 0.980 29.710 28.738 -0.013 0.000 1.201 824 Q HN 1.160 nan 8.270 nan 0.000 0.391 825 G N 2.673 111.453 108.800 -0.032 0.000 2.697 825 G HA2 -0.208 3.676 3.960 -0.127 0.000 0.240 825 G HA3 -0.208 3.676 3.960 -0.127 0.000 0.240 825 G C -0.525 174.349 174.900 -0.043 0.000 1.346 825 G CA -0.252 44.827 45.100 -0.035 0.000 0.887 825 G HN 1.045 nan 8.290 nan 0.000 0.569 826 A N -1.239 121.556 122.820 -0.042 0.000 2.407 826 A HA 0.490 4.734 4.320 -0.127 0.000 0.248 826 A C 0.871 178.438 177.584 -0.029 0.000 1.082 826 A CA 0.808 52.813 52.037 -0.054 0.000 0.785 826 A CB 0.627 19.603 19.000 -0.039 0.000 1.020 826 A HN 2.255 nan 8.150 nan 0.000 0.489 827 C N 3.656 122.936 119.300 -0.034 0.000 2.200 827 C HA 0.445 4.829 4.460 -0.127 0.000 0.328 827 C C 1.406 176.405 174.990 0.015 0.000 1.148 827 C CA -0.909 58.105 59.018 -0.008 0.000 1.624 827 C CB -1.618 26.117 27.740 -0.010 0.000 2.167 827 C HN 0.987 nan 8.230 nan 0.000 0.484 828 K N 2.857 123.272 120.400 0.025 0.000 2.001 828 K HA -0.162 4.081 4.320 -0.127 0.000 0.214 828 K C 1.199 177.829 176.600 0.049 0.000 1.050 828 K CA 2.504 58.817 56.287 0.043 0.000 0.934 828 K CB -0.274 32.245 32.500 0.033 0.000 0.718 828 K HN 0.736 nan 8.250 nan 0.000 0.443 829 D N -0.521 119.901 120.400 0.036 0.000 2.178 829 D HA -0.101 4.463 4.640 -0.127 0.000 0.202 829 D C 0.157 176.482 176.300 0.042 0.000 0.974 829 D CA 0.992 55.013 54.000 0.036 0.000 0.841 829 D CB -0.019 40.797 40.800 0.027 0.000 0.953 829 D HN 0.087 nan 8.370 nan 0.000 0.478 830 N N -0.359 118.364 118.700 0.040 0.000 2.710 830 N HA 0.206 4.869 4.740 -0.127 0.000 0.244 830 N C -2.946 172.584 175.510 0.032 0.000 1.321 830 N CA -1.892 51.183 53.050 0.041 0.000 0.758 830 N CB 0.844 39.349 38.487 0.030 0.000 1.284 830 N HN -0.268 nan 8.380 nan 0.000 0.530 831 P HA 0.119 nan 4.420 nan 0.000 0.260 831 P C 0.859 178.133 177.300 -0.042 0.000 1.172 831 P CA 1.188 64.291 63.100 0.006 0.000 0.760 831 P CB 0.461 32.258 31.700 0.163 0.000 0.773 832 G N 3.013 111.748 108.800 -0.109 0.000 2.241 832 G HA2 -0.306 3.578 3.960 -0.127 0.000 0.244 832 G HA3 -0.306 3.578 3.960 -0.127 0.000 0.244 832 G C 1.228 176.099 174.900 -0.048 0.000 0.998 832 G CA 0.477 45.524 45.100 -0.087 0.000 0.621 832 G HN 0.514 nan 8.290 nan 0.000 0.519 833 E N 1.234 121.417 120.200 -0.028 0.000 2.153 833 E HA -0.051 4.223 4.350 -0.127 0.000 0.194 833 E C 2.242 178.833 176.600 -0.016 0.000 0.988 833 E CA 1.896 58.289 56.400 -0.011 0.000 0.811 833 E CB -0.309 29.393 29.700 0.005 0.000 0.746 833 E HN 0.524 nan 8.360 nan 0.000 0.466 834 N N -0.055 118.628 118.700 -0.028 0.000 2.142 834 N HA -0.079 4.585 4.740 -0.127 0.000 0.186 834 N C 1.504 176.986 175.510 -0.046 0.000 1.023 834 N CA 1.518 54.551 53.050 -0.029 0.000 0.852 834 N CB -0.550 37.917 38.487 -0.035 0.000 0.998 834 N HN 0.281 nan 8.380 nan 0.000 0.424 835 A N 1.169 123.954 122.820 -0.059 0.000 1.898 835 A HA -0.056 4.188 4.320 -0.127 0.000 0.216 835 A C 2.237 179.789 177.584 -0.053 0.000 1.181 835 A CA 0.999 52.996 52.037 -0.066 0.000 0.620 835 A CB -0.325 18.630 19.000 -0.076 0.000 0.819 835 A HN 0.197 nan 8.150 nan 0.000 0.442 836 R N -1.121 119.355 120.500 -0.040 0.000 2.081 836 R HA -0.162 4.102 4.340 -0.127 0.000 0.235 836 R C 2.489 178.766 176.300 -0.039 0.000 1.131 836 R CA 1.608 57.690 56.100 -0.030 0.000 0.960 836 R CB -0.237 30.052 30.300 -0.017 0.000 0.856 836 R HN 0.615 nan 8.270 nan 0.000 0.436 837 Q N 1.005 120.782 119.800 -0.038 0.000 2.084 837 Q HA -0.152 4.112 4.340 -0.127 0.000 0.202 837 Q C 1.890 177.816 176.000 -0.123 0.000 0.978 837 Q CA 1.370 57.139 55.803 -0.056 0.000 0.844 837 Q CB -0.319 28.412 28.738 -0.012 0.000 0.898 837 Q HN 0.212 nan 8.270 nan 0.000 0.426 838 L N 0.189 121.350 121.223 -0.102 0.000 2.046 838 L HA -0.044 4.219 4.340 -0.127 0.000 0.208 838 L C 2.083 178.896 176.870 -0.095 0.000 1.077 838 L CA 2.292 57.062 54.840 -0.117 0.000 0.747 838 L CB -1.242 40.763 42.059 -0.091 0.000 0.896 838 L HN 0.266 nan 8.230 nan 0.000 0.432 839 A N -0.444 122.338 122.820 -0.062 0.000 1.902 839 A HA -0.209 4.034 4.320 -0.127 0.000 0.217 839 A C 2.381 179.935 177.584 -0.050 0.000 1.181 839 A CA 1.685 53.704 52.037 -0.030 0.000 0.623 839 A CB -0.520 18.470 19.000 -0.016 0.000 0.818 839 A HN 0.507 nan 8.150 nan 0.000 0.443 840 R N -0.589 119.865 120.500 -0.076 0.000 2.081 840 R HA -0.063 4.201 4.340 -0.127 0.000 0.235 840 R C 2.015 178.235 176.300 -0.133 0.000 1.131 840 R CA 1.542 57.592 56.100 -0.083 0.000 0.960 840 R CB -0.580 29.676 30.300 -0.074 0.000 0.856 840 R HN 0.580 nan 8.270 nan 0.000 0.436 841 I N 0.448 120.882 120.570 -0.228 0.000 2.226 841 I HA -0.259 3.835 4.170 -0.127 0.000 0.245 841 I C 2.373 178.399 176.117 -0.153 0.000 1.100 841 I CA 1.134 62.250 61.300 -0.307 0.000 1.374 841 I CB -0.260 37.466 38.000 -0.457 0.000 1.057 841 I HN -0.049 nan 8.210 nan 0.000 0.413 842 V N -0.016 119.845 119.914 -0.089 0.000 2.295 842 V HA -0.358 3.686 4.120 -0.127 0.000 0.246 842 V C 2.575 178.645 176.094 -0.040 0.000 1.049 842 V CA 2.018 64.299 62.300 -0.032 0.000 1.024 842 V CB -0.514 31.333 31.823 0.040 0.000 0.648 842 V HN 0.641 nan 8.190 nan 0.000 0.447 843 C N 0.757 120.035 119.300 -0.038 0.000 2.425 843 C HA -0.057 4.327 4.460 -0.127 0.000 0.277 843 C C 2.919 177.888 174.990 -0.035 0.000 1.280 843 C CA 0.928 59.928 59.018 -0.030 0.000 1.744 843 C CB -1.532 26.195 27.740 -0.022 0.000 1.989 843 C HN 0.658 nan 8.230 nan 0.000 0.491 844 G N -0.627 108.145 108.800 -0.046 0.000 2.408 844 G HA2 -0.130 3.753 3.960 -0.127 0.000 0.217 844 G HA3 -0.130 3.753 3.960 -0.127 0.000 0.217 844 G C 1.767 176.651 174.900 -0.028 0.000 1.150 844 G CA 1.531 46.611 45.100 -0.033 0.000 0.776 844 G HN 0.539 nan 8.290 nan 0.000 0.542 845 T N 0.822 115.352 114.554 -0.040 0.000 2.857 845 T HA -0.057 4.217 4.350 -0.127 0.000 0.266 845 T C 2.505 177.179 174.700 -0.043 0.000 1.048 845 T CA 0.935 63.015 62.100 -0.032 0.000 1.139 845 T CB -0.146 68.700 68.868 -0.037 0.000 0.874 845 T HN 0.045 nan 8.240 nan 0.000 0.455 846 V N 1.683 121.563 119.914 -0.056 0.000 2.343 846 V HA -0.188 3.856 4.120 -0.127 0.000 0.247 846 V C 2.447 178.518 176.094 -0.039 0.000 1.051 846 V CA 1.743 63.999 62.300 -0.073 0.000 1.036 846 V CB -0.545 31.240 31.823 -0.064 0.000 0.654 846 V HN 0.482 nan 8.190 nan 0.000 0.451 847 M N -0.328 119.257 119.600 -0.025 0.000 2.117 847 M HA -0.158 4.245 4.480 -0.127 0.000 0.262 847 M C 2.148 178.446 176.300 -0.003 0.000 1.065 847 M CA 2.116 57.406 55.300 -0.017 0.000 1.114 847 M CB -0.262 32.319 32.600 -0.031 0.000 1.361 847 M HN 0.360 nan 8.290 nan 0.000 0.408 848 A N -0.022 122.798 122.820 -0.001 0.000 1.902 848 A HA -0.065 4.179 4.320 -0.127 0.000 0.217 848 A C 2.243 179.850 177.584 0.038 0.000 1.181 848 A CA 1.836 53.881 52.037 0.014 0.000 0.623 848 A CB -1.597 17.412 19.000 0.014 0.000 0.818 848 A HN 0.624 nan 8.150 nan 0.000 0.443 849 G N -0.643 108.178 108.800 0.036 0.000 2.408 849 G HA2 -0.159 3.725 3.960 -0.127 0.000 0.217 849 G HA3 -0.159 3.725 3.960 -0.127 0.000 0.217 849 G C 1.408 176.468 174.900 0.265 0.000 1.150 849 G CA 0.908 46.079 45.100 0.118 0.000 0.776 849 G HN 0.480 nan 8.290 nan 0.000 0.542 850 E N 0.363 120.651 120.200 0.148 0.000 2.051 850 E HA -0.039 4.235 4.350 -0.127 0.000 0.192 850 E C 2.601 179.245 176.600 0.074 0.000 0.991 850 E CA 0.280 56.764 56.400 0.140 0.000 0.799 850 E CB -0.435 29.309 29.700 0.073 0.000 0.748 850 E HN 0.382 nan 8.360 nan 0.000 0.449 851 L N 0.682 121.932 121.223 0.045 0.000 1.990 851 L HA -0.242 4.022 4.340 -0.127 0.000 0.213 851 L C 2.719 179.601 176.870 0.020 0.000 1.072 851 L CA 1.542 56.394 54.840 0.020 0.000 0.755 851 L CB -0.375 41.690 42.059 0.010 0.000 0.889 851 L HN 0.143 nan 8.230 nan 0.000 0.432 852 S N -0.460 115.261 115.700 0.035 0.000 2.356 852 S HA -0.197 4.197 4.470 -0.127 0.000 0.223 852 S C 1.838 176.433 174.600 -0.009 0.000 1.032 852 S CA 1.468 59.681 58.200 0.021 0.000 1.005 852 S CB -0.238 62.984 63.200 0.036 0.000 0.867 852 S HN 0.318 nan 8.310 nan 0.000 0.449 853 L N 1.495 122.700 121.223 -0.030 0.000 2.093 853 L HA 0.078 4.342 4.340 -0.127 0.000 0.208 853 L C 2.197 179.011 176.870 -0.094 0.000 1.085 853 L CA 1.751 56.507 54.840 -0.140 0.000 0.755 853 L CB -0.636 41.164 42.059 -0.432 0.000 0.904 853 L HN 0.292 nan 8.230 nan 0.000 0.435 854 M N -0.587 118.983 119.600 -0.049 0.000 2.159 854 M HA -0.113 4.291 4.480 -0.127 0.000 0.263 854 M C 2.415 178.701 176.300 -0.023 0.000 1.063 854 M CA 1.655 56.937 55.300 -0.030 0.000 1.110 854 M CB -1.672 30.924 32.600 -0.006 0.000 1.374 854 M HN 0.440 nan 8.290 nan 0.000 0.411 855 A N 0.325 123.134 122.820 -0.017 0.000 1.877 855 A HA -0.012 4.232 4.320 -0.127 0.000 0.216 855 A C 2.429 180.002 177.584 -0.018 0.000 1.186 855 A CA 2.166 54.196 52.037 -0.012 0.000 0.620 855 A CB -0.934 18.062 19.000 -0.006 0.000 0.822 855 A HN 0.478 nan 8.150 nan 0.000 0.443 856 A N -0.528 122.275 122.820 -0.028 0.000 1.972 856 A HA 0.015 4.258 4.320 -0.127 0.000 0.219 856 A C 2.141 179.705 177.584 -0.033 0.000 1.169 856 A CA 1.414 53.433 52.037 -0.030 0.000 0.635 856 A CB -0.502 18.474 19.000 -0.039 0.000 0.810 856 A HN 0.480 nan 8.150 nan 0.000 0.446 857 L N -1.173 120.026 121.223 -0.040 0.000 2.109 857 L HA -0.104 4.160 4.340 -0.127 0.000 0.207 857 L C 3.070 179.926 176.870 -0.023 0.000 1.086 857 L CA 0.888 55.706 54.840 -0.036 0.000 0.760 857 L CB -0.504 41.529 42.059 -0.043 0.000 0.910 857 L HN 0.427 nan 8.230 nan 0.000 0.437 858 A N 0.155 122.964 122.820 -0.018 0.000 1.873 858 A HA -0.117 4.127 4.320 -0.127 0.000 0.215 858 A C 2.531 180.109 177.584 -0.009 0.000 1.186 858 A CA 1.599 53.630 52.037 -0.010 0.000 0.616 858 A CB -0.659 18.338 19.000 -0.006 0.000 0.823 858 A HN 0.367 nan 8.150 nan 0.000 0.442 859 A N -0.715 122.099 122.820 -0.010 0.000 1.858 859 A HA 0.347 4.590 4.320 -0.127 0.000 0.216 859 A C 1.528 179.106 177.584 -0.009 0.000 1.190 859 A CA 1.795 53.827 52.037 -0.008 0.000 0.617 859 A CB -1.020 17.975 19.000 -0.008 0.000 0.827 859 A HN 1.008 nan 8.150 nan 0.000 0.443 860 G N 0.000 108.793 108.800 -0.012 0.000 5.446 860 G HA2 0.000 3.884 3.960 -0.127 0.000 0.244 860 G HA3 0.000 3.884 3.960 -0.127 0.000 0.244 860 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 860 G HN 0.000 nan 8.290 nan 0.000 0.925