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 3og7_1_A DATA FIRST_RESID 449 DATA SEQUENCE DWEIPDGQIT VGQRIGSGSF GTVYKGKWHG DVAVKMLNVT APTPQQLQAF DATA SEQUENCE KNEVGVLRKT RHVNILLFMG YSTAPQLAIV TQWCEGSSLY HHLHASXXXF DATA SEQUENCE EMKKLIDIAR QTARGMDYLH AKSIIHRDLK SNNIFLHEDN TVKIGDFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXGSIL WMAPEVIRXX XXNPYSFQSD VYAFGIVLYE DATA SEQUENCE LMTGQLPYSN INNRDQIIEM VGRGSLSPDL SKVRSNCPKR MKRLMAECLK DATA SEQUENCE KKRDERPSFP RILAEIEELA RE 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 449 D HA 0.000 nan 4.640 nan 0.000 0.175 449 D C 0.000 176.201 176.300 -0.165 0.000 2.045 449 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 449 D CB 0.000 40.834 40.800 0.056 0.000 0.688 450 W N 1.333 122.742 121.300 0.181 0.000 2.926 450 W HA 0.239 4.894 4.660 -0.008 0.000 0.419 450 W C 0.669 177.026 176.519 -0.269 0.000 0.993 450 W CA -0.491 56.899 57.345 0.075 0.000 2.025 450 W CB 0.461 30.058 29.460 0.229 0.000 1.152 450 W HN 0.263 nan 8.180 nan 0.000 0.659 451 E N 1.571 121.553 120.200 -0.363 0.000 2.344 451 E HA 0.201 4.550 4.350 -0.000 0.000 0.270 451 E C -0.274 176.094 176.600 -0.387 0.000 1.021 451 E CA -0.147 55.738 56.400 -0.857 0.000 0.887 451 E CB 0.597 29.936 29.700 -0.601 0.000 0.997 451 E HN 0.096 nan 8.360 nan 0.000 0.429 452 I N 7.311 127.638 120.570 -0.406 0.000 2.307 452 I HA 0.237 4.407 4.170 -0.000 0.000 0.289 452 I C -2.000 174.015 176.117 -0.170 0.000 1.021 452 I CA -2.377 58.760 61.300 -0.271 0.000 1.224 452 I CB 1.119 38.789 38.000 -0.549 0.000 1.376 452 I HN 0.442 nan 8.210 nan 0.000 0.470 453 P HA -0.105 nan 4.420 nan 0.000 0.267 453 P C -0.469 176.808 177.300 -0.039 0.000 1.195 453 P CA -0.046 63.033 63.100 -0.035 0.000 0.773 453 P CB 0.390 32.095 31.700 0.009 0.000 0.837 454 D N 1.068 121.447 120.400 -0.035 0.000 2.458 454 D HA 0.217 4.857 4.640 -0.000 0.000 0.243 454 D C 1.423 177.708 176.300 -0.024 0.000 1.146 454 D CA 1.790 55.767 54.000 -0.038 0.000 0.877 454 D CB -0.224 40.557 40.800 -0.031 0.000 1.176 454 D HN 0.619 nan 8.370 nan 0.000 0.461 455 G N 3.472 112.253 108.800 -0.032 0.000 2.232 455 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.226 455 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.226 455 G C 1.067 175.968 174.900 0.002 0.000 0.996 455 G CA 0.487 45.575 45.100 -0.020 0.000 0.626 455 G HN 0.559 nan 8.290 nan 0.000 0.509 456 Q N -0.223 119.594 119.800 0.028 0.000 2.172 456 Q HA 0.188 4.528 4.340 -0.000 0.000 0.200 456 Q C 1.058 177.149 176.000 0.152 0.000 0.964 456 Q CA 0.824 56.697 55.803 0.116 0.000 0.855 456 Q CB 0.230 29.123 28.738 0.258 0.000 0.918 456 Q HN 0.678 nan 8.270 nan 0.000 0.444 457 I N 1.355 121.943 120.570 0.031 0.000 2.331 457 I HA 0.116 4.286 4.170 -0.000 0.000 0.292 457 I C -0.322 175.777 176.117 -0.030 0.000 0.998 457 I CA -0.330 60.971 61.300 0.002 0.000 1.267 457 I CB 1.780 39.700 38.000 -0.134 0.000 1.386 457 I HN -0.187 nan 8.210 nan 0.000 0.476 458 T N 6.088 120.630 114.554 -0.019 0.000 2.747 458 T HA 0.269 4.619 4.350 -0.000 0.000 0.301 458 T C 0.170 174.828 174.700 -0.069 0.000 0.952 458 T CA -0.422 61.650 62.100 -0.047 0.000 0.983 458 T CB 0.518 69.363 68.868 -0.039 0.000 0.930 458 T HN 0.199 nan 8.240 nan 0.000 0.494 459 V N 3.621 123.474 119.914 -0.101 0.000 2.614 459 V HA 0.578 4.698 4.120 -0.000 0.000 0.291 459 V C 1.073 177.116 176.094 -0.085 0.000 1.049 459 V CA 0.029 62.252 62.300 -0.128 0.000 1.038 459 V CB 1.088 32.753 31.823 -0.263 0.000 0.980 459 V HN 1.002 nan 8.190 nan 0.000 0.481 460 G N 2.884 111.663 108.800 -0.034 0.000 3.407 460 G HA2 0.281 4.241 3.960 -0.000 0.000 0.187 460 G HA3 0.281 4.241 3.960 -0.000 0.000 0.187 460 G C -0.336 174.617 174.900 0.088 0.000 1.262 460 G CA -0.614 44.482 45.100 -0.007 0.000 0.808 460 G HN 0.564 nan 8.290 nan 0.000 0.687 461 Q N 0.773 120.593 119.800 0.033 0.000 2.286 461 Q HA 0.115 4.455 4.340 -0.000 0.000 0.290 461 Q C 0.190 176.246 176.000 0.092 0.000 1.049 461 Q CA 0.240 56.074 55.803 0.052 0.000 0.923 461 Q CB 0.977 29.713 28.738 -0.003 0.000 1.183 461 Q HN 0.279 nan 8.270 nan 0.000 0.383 462 R N 3.117 123.647 120.500 0.050 0.000 2.401 462 R HA 0.033 4.373 4.340 -0.000 0.000 0.299 462 R C 0.471 176.679 176.300 -0.153 0.000 1.064 462 R CA -0.188 55.762 56.100 -0.250 0.000 1.000 462 R CB 0.443 30.590 30.300 -0.255 0.000 0.973 462 R HN 0.656 nan 8.270 nan 0.000 0.438 463 I N 2.172 122.644 120.570 -0.164 0.000 2.556 463 I HA 0.230 4.400 4.170 -0.000 0.000 0.251 463 I C 1.226 177.329 176.117 -0.023 0.000 1.105 463 I CA 1.079 62.374 61.300 -0.008 0.000 1.436 463 I CB -0.536 37.536 38.000 0.120 0.000 1.139 463 I HN 0.782 nan 8.210 nan 0.000 0.438 464 G N -0.493 108.266 108.800 -0.068 0.000 2.495 464 G HA2 0.514 4.474 3.960 -0.000 0.000 0.294 464 G HA3 0.514 4.474 3.960 -0.000 0.000 0.294 464 G C -1.489 173.388 174.900 -0.040 0.000 1.397 464 G CA -0.262 44.821 45.100 -0.029 0.000 0.790 464 G HN 0.086 nan 8.290 nan 0.000 0.486 465 S N -1.837 113.848 115.700 -0.024 0.000 2.709 465 S HA 0.988 5.458 4.470 -0.000 0.000 0.302 465 S C 0.031 174.561 174.600 -0.117 0.000 1.127 465 S CA -0.203 57.966 58.200 -0.051 0.000 0.905 465 S CB 1.950 65.104 63.200 -0.077 0.000 1.151 465 S HN 1.886 nan 8.310 nan 0.000 0.510 466 G N -0.168 108.429 108.800 -0.339 0.000 2.608 466 G HA2 0.469 4.429 3.960 -0.000 0.000 0.291 466 G HA3 0.469 4.429 3.960 -0.000 0.000 0.291 466 G C 0.378 174.769 174.900 -0.849 0.000 1.425 466 G CA 0.122 44.732 45.100 -0.816 0.000 0.787 466 G HN 0.566 nan 8.290 nan 0.000 0.484 467 S N -1.031 114.183 115.700 -0.810 0.000 2.370 467 S HA -0.148 4.322 4.470 -0.000 0.000 0.226 467 S C 2.254 176.656 174.600 -0.330 0.000 1.033 467 S CA 2.848 60.798 58.200 -0.418 0.000 1.011 467 S CB -0.672 62.391 63.200 -0.228 0.000 0.852 467 S HN 0.733 nan 8.310 nan 0.000 0.457 468 F N 0.997 120.954 119.950 0.012 0.000 2.046 468 F HA 0.404 4.932 4.527 0.003 0.000 0.297 468 F C 1.463 177.275 175.800 0.020 0.000 1.123 468 F CA 0.489 58.497 58.000 0.012 0.000 1.199 468 F CB -1.314 37.690 39.000 0.008 0.000 0.972 468 F HN 0.405 nan 8.300 nan 0.000 0.474 469 G N -1.339 107.661 108.800 0.332 0.000 2.490 469 G HA2 0.456 4.416 3.960 -0.000 0.000 0.308 469 G HA3 0.456 4.416 3.960 -0.000 0.000 0.308 469 G C -1.600 173.426 174.900 0.210 0.000 1.286 469 G CA -0.466 44.777 45.100 0.237 0.000 0.825 469 G HN 0.104 nan 8.290 nan 0.000 0.479 470 T N 0.249 114.914 114.554 0.185 0.000 2.824 470 T HA 0.583 4.933 4.350 -0.000 0.000 0.280 470 T C -0.374 174.393 174.700 0.113 0.000 0.995 470 T CA -0.301 61.856 62.100 0.094 0.000 1.009 470 T CB 1.781 70.676 68.868 0.044 0.000 0.955 470 T HN 0.481 nan 8.240 nan 0.000 0.452 471 V N 4.165 124.069 119.914 -0.017 0.000 2.370 471 V HA 0.457 4.577 4.120 -0.000 0.000 0.279 471 V C -1.041 174.979 176.094 -0.124 0.000 1.029 471 V CA -0.672 61.655 62.300 0.045 0.000 0.870 471 V CB 0.217 32.096 31.823 0.093 0.000 0.984 471 V HN 0.765 nan 8.190 nan 0.000 0.451 472 Y N 2.509 122.850 120.300 0.069 0.000 2.587 472 Y HA 0.550 5.099 4.550 -0.002 0.000 0.337 472 Y C 0.255 176.143 175.900 -0.019 0.000 1.065 472 Y CA -1.166 56.948 58.100 0.023 0.000 1.126 472 Y CB 1.511 39.964 38.460 -0.013 0.000 1.279 472 Y HN 0.456 nan 8.280 nan 0.000 0.489 473 K N 0.608 121.006 120.400 -0.003 0.000 2.143 473 K HA 0.712 5.032 4.320 -0.000 0.000 0.272 473 K C -0.307 176.168 176.600 -0.209 0.000 1.001 473 K CA -0.325 55.743 56.287 -0.365 0.000 0.915 473 K CB 0.805 32.826 32.500 -0.798 0.000 1.047 473 K HN 0.933 nan 8.250 nan 0.000 0.458 474 G N 2.128 110.796 108.800 -0.220 0.000 2.798 474 G HA2 0.416 4.376 3.960 -0.000 0.000 0.286 474 G HA3 0.416 4.376 3.960 -0.000 0.000 0.286 474 G C -1.507 173.337 174.900 -0.093 0.000 1.389 474 G CA -0.670 44.361 45.100 -0.114 0.000 0.894 474 G HN 0.428 nan 8.290 nan 0.000 0.488 475 K N -0.076 120.305 120.400 -0.032 0.000 2.483 475 K HA 0.310 4.630 4.320 -0.000 0.000 0.256 475 K C -2.080 174.579 176.600 0.098 0.000 0.961 475 K CA -0.438 55.849 56.287 -0.000 0.000 0.873 475 K CB 2.634 35.112 32.500 -0.035 0.000 1.107 475 K HN 0.530 nan 8.250 nan 0.000 0.432 476 W N 4.356 125.572 121.300 -0.140 0.000 2.725 476 W HA 0.159 4.816 4.660 -0.005 0.000 0.305 476 W C -0.400 176.011 176.519 -0.179 0.000 1.045 476 W CA -0.175 57.028 57.345 -0.237 0.000 1.202 476 W CB 0.194 29.551 29.460 -0.172 0.000 1.083 476 W HN 0.706 nan 8.180 nan 0.000 0.343 477 H N 2.577 121.448 119.070 -0.331 0.000 2.692 477 H HA -0.116 4.441 4.556 0.001 0.000 0.316 477 H C 0.796 176.051 175.328 -0.120 0.000 1.176 477 H CA 2.058 57.920 56.048 -0.310 0.000 1.142 477 H CB -1.344 28.106 29.762 -0.521 0.000 1.475 477 H HN 1.153 nan 8.280 nan 0.000 0.423 478 G N -0.490 108.315 108.800 0.008 0.000 2.483 478 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.521 478 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.521 478 G C -1.004 173.926 174.900 0.050 0.000 1.278 478 G CA -0.364 44.756 45.100 0.035 0.000 0.965 478 G HN 0.243 nan 8.290 nan 0.000 0.504 479 D N 0.519 120.949 120.400 0.050 0.000 2.424 479 D HA 0.460 5.100 4.640 -0.000 0.000 0.244 479 D C 0.994 177.358 176.300 0.107 0.000 1.134 479 D CA 0.981 54.989 54.000 0.013 0.000 0.881 479 D CB 1.497 42.293 40.800 -0.006 0.000 1.191 479 D HN 1.322 nan 8.370 nan 0.000 0.445 480 V N -1.900 118.051 119.914 0.063 0.000 3.160 480 V HA 0.918 5.038 4.120 -0.000 0.000 0.310 480 V C -0.963 175.210 176.094 0.130 0.000 1.181 480 V CA -1.267 61.114 62.300 0.135 0.000 1.047 480 V CB 1.789 33.690 31.823 0.131 0.000 1.068 480 V HN 0.553 nan 8.190 nan 0.000 0.441 481 A N 1.179 124.111 122.820 0.187 0.000 2.318 481 A HA 0.862 5.182 4.320 -0.000 0.000 0.317 481 A C -0.773 176.874 177.584 0.106 0.000 1.159 481 A CA -0.648 51.523 52.037 0.224 0.000 0.799 481 A CB 1.475 20.650 19.000 0.291 0.000 1.194 481 A HN 1.469 nan 8.150 nan 0.000 0.479 482 V N 2.906 122.890 119.914 0.116 0.000 2.378 482 V HA 0.376 4.496 4.120 -0.000 0.000 0.288 482 V C 0.167 176.362 176.094 0.167 0.000 1.016 482 V CA -0.658 61.697 62.300 0.093 0.000 0.840 482 V CB 1.399 33.247 31.823 0.041 0.000 0.994 482 V HN 0.870 nan 8.190 nan 0.000 0.431 483 K N 5.933 126.410 120.400 0.129 0.000 2.257 483 K HA 0.399 4.719 4.320 -0.000 0.000 0.270 483 K C -0.273 176.424 176.600 0.161 0.000 1.098 483 K CA -0.678 55.702 56.287 0.155 0.000 0.943 483 K CB 0.474 33.025 32.500 0.085 0.000 1.316 483 K HN 0.543 nan 8.250 nan 0.000 0.447 484 M N 5.665 125.390 119.600 0.209 0.000 2.292 484 M HA 0.091 4.571 4.480 -0.000 0.000 0.342 484 M C 0.095 176.472 176.300 0.129 0.000 1.538 484 M CA 0.086 55.470 55.300 0.141 0.000 1.163 484 M CB -0.326 32.379 32.600 0.175 0.000 1.823 484 M HN 0.428 nan 8.290 nan 0.000 0.462 485 L N 2.989 124.252 121.223 0.068 0.000 2.456 485 L HA 0.013 4.353 4.340 -0.000 0.000 0.272 485 L C 1.047 177.941 176.870 0.039 0.000 1.189 485 L CA -0.129 54.749 54.840 0.063 0.000 0.846 485 L CB -0.023 42.032 42.059 -0.006 0.000 1.111 485 L HN 0.647 nan 8.230 nan 0.000 0.475 486 N N 2.135 120.868 118.700 0.054 0.000 3.127 486 N HA 0.138 4.878 4.740 -0.000 0.000 0.317 486 N C -1.230 174.282 175.510 0.004 0.000 1.242 486 N CA 0.048 53.115 53.050 0.028 0.000 1.203 486 N CB -0.103 38.398 38.487 0.022 0.000 1.462 486 N HN 0.293 nan 8.380 nan 0.000 0.546 487 V N 1.595 121.499 119.914 -0.017 0.000 2.498 487 V HA 0.088 4.208 4.120 -0.000 0.000 0.283 487 V C 1.314 177.383 176.094 -0.041 0.000 1.015 487 V CA -0.553 61.726 62.300 -0.035 0.000 0.867 487 V CB 0.992 32.776 31.823 -0.065 0.000 1.025 487 V HN 0.625 nan 8.190 nan 0.000 0.441 488 T N 2.423 116.960 114.554 -0.027 0.000 2.555 488 T HA 0.004 4.354 4.350 -0.000 0.000 0.264 488 T C 0.791 175.469 174.700 -0.036 0.000 1.083 488 T CA 1.250 63.333 62.100 -0.027 0.000 1.179 488 T CB 0.105 68.963 68.868 -0.018 0.000 0.863 488 T HN 1.092 nan 8.240 nan 0.000 0.412 489 A N 2.694 125.495 122.820 -0.032 0.000 2.343 489 A HA 0.722 5.042 4.320 -0.000 0.000 0.316 489 A C -2.933 174.629 177.584 -0.036 0.000 1.104 489 A CA -1.956 50.061 52.037 -0.034 0.000 0.768 489 A CB 1.275 20.262 19.000 -0.023 0.000 1.213 489 A HN 0.447 nan 8.150 nan 0.000 0.456 490 P HA 0.414 nan 4.420 nan 0.000 0.301 490 P C -0.027 177.261 177.300 -0.020 0.000 1.338 490 P CA -0.148 62.926 63.100 -0.044 0.000 0.834 490 P CB 1.335 32.993 31.700 -0.071 0.000 0.967 491 T N 0.727 115.275 114.554 -0.010 0.000 2.882 491 T HA 0.249 4.599 4.350 -0.000 0.000 0.287 491 T C -1.786 172.919 174.700 0.008 0.000 1.014 491 T CA -1.768 60.332 62.100 -0.000 0.000 1.049 491 T CB 0.153 69.023 68.868 0.002 0.000 1.001 491 T HN 0.090 nan 8.240 nan 0.000 0.525 492 P HA -0.141 nan 4.420 nan 0.000 0.217 492 P C 1.607 178.921 177.300 0.023 0.000 1.148 492 P CA 1.287 64.399 63.100 0.020 0.000 0.834 492 P CB 0.035 31.745 31.700 0.017 0.000 0.783 493 Q N -0.942 118.869 119.800 0.018 0.000 2.123 493 Q HA -0.140 4.200 4.340 -0.000 0.000 0.199 493 Q C 2.289 178.304 176.000 0.025 0.000 0.966 493 Q CA 1.044 56.858 55.803 0.019 0.000 0.845 493 Q CB -0.361 28.385 28.738 0.014 0.000 0.907 493 Q HN 0.437 nan 8.270 nan 0.000 0.439 494 Q N 0.027 119.840 119.800 0.023 0.000 2.224 494 Q HA -0.128 4.212 4.340 -0.000 0.000 0.203 494 Q C 1.903 177.939 176.000 0.059 0.000 0.970 494 Q CA 0.600 56.420 55.803 0.030 0.000 0.865 494 Q CB 0.087 28.829 28.738 0.006 0.000 0.922 494 Q HN 0.217 nan 8.270 nan 0.000 0.445 495 L N 0.600 121.857 121.223 0.055 0.000 2.056 495 L HA -0.209 4.131 4.340 -0.000 0.000 0.207 495 L C 2.323 179.263 176.870 0.116 0.000 1.078 495 L CA 1.802 56.699 54.840 0.094 0.000 0.749 495 L CB -0.431 41.671 42.059 0.071 0.000 0.901 495 L HN 0.150 nan 8.230 nan 0.000 0.433 496 Q N -0.650 119.189 119.800 0.065 0.000 2.079 496 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 496 Q C 2.187 178.203 176.000 0.027 0.000 0.974 496 Q CA 1.806 57.631 55.803 0.036 0.000 0.840 496 Q CB -0.378 28.373 28.738 0.021 0.000 0.898 496 Q HN 0.483 nan 8.270 nan 0.000 0.430 497 A N -0.317 122.530 122.820 0.045 0.000 1.940 497 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 497 A C 1.967 179.588 177.584 0.061 0.000 1.176 497 A CA 1.544 53.604 52.037 0.039 0.000 0.631 497 A CB -0.950 18.079 19.000 0.048 0.000 0.814 497 A HN 0.545 nan 8.150 nan 0.000 0.446 498 F N 0.649 120.557 119.950 -0.071 0.000 2.098 498 F HA -0.054 4.473 4.527 0.001 0.000 0.294 498 F C 2.116 177.814 175.800 -0.170 0.000 1.107 498 F CA 1.878 59.817 58.000 -0.102 0.000 1.234 498 F CB -0.362 38.592 39.000 -0.077 0.000 1.002 498 F HN 0.128 nan 8.300 nan 0.000 0.472 499 K N 0.065 120.338 120.400 -0.211 0.000 2.113 499 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 499 K C 1.677 178.087 176.600 -0.317 0.000 1.047 499 K CA 1.663 57.735 56.287 -0.358 0.000 0.928 499 K CB -0.402 32.002 32.500 -0.160 0.000 0.716 499 K HN 0.265 nan 8.250 nan 0.000 0.446 500 N N 1.153 119.733 118.700 -0.199 0.000 2.166 500 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 500 N C 1.409 176.789 175.510 -0.216 0.000 1.019 500 N CA 1.201 54.153 53.050 -0.163 0.000 0.856 500 N CB -0.086 38.344 38.487 -0.095 0.000 0.993 500 N HN 0.331 nan 8.380 nan 0.000 0.426 501 E N -0.095 119.944 120.200 -0.268 0.000 2.107 501 E HA -0.030 4.320 4.350 -0.000 0.000 0.191 501 E C 1.749 178.086 176.600 -0.439 0.000 0.982 501 E CA 0.555 56.775 56.400 -0.301 0.000 0.809 501 E CB 0.124 29.672 29.700 -0.254 0.000 0.756 501 E HN 0.079 nan 8.360 nan 0.000 0.459 502 V N 0.804 120.354 119.914 -0.607 0.000 2.453 502 V HA -0.138 3.982 4.120 -0.000 0.000 0.247 502 V C 2.337 178.100 176.094 -0.551 0.000 1.048 502 V CA 1.855 63.732 62.300 -0.706 0.000 1.049 502 V CB -0.768 30.526 31.823 -0.881 0.000 0.672 502 V HN 0.392 nan 8.190 nan 0.000 0.457 503 G N -0.493 108.081 108.800 -0.376 0.000 2.479 503 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.220 503 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.220 503 G C 1.572 176.344 174.900 -0.214 0.000 1.115 503 G CA 1.209 46.168 45.100 -0.234 0.000 0.757 503 G HN 0.408 nan 8.290 nan 0.000 0.560 504 V N 0.425 120.192 119.914 -0.245 0.000 2.535 504 V HA 0.061 4.181 4.120 -0.000 0.000 0.246 504 V C 2.755 178.738 176.094 -0.186 0.000 1.045 504 V CA 0.845 63.041 62.300 -0.172 0.000 1.058 504 V CB -0.093 31.649 31.823 -0.135 0.000 0.689 504 V HN 0.344 nan 8.190 nan 0.000 0.461 505 L N -0.332 120.669 121.223 -0.370 0.000 2.275 505 L HA -0.104 4.236 4.340 -0.000 0.000 0.215 505 L C 2.582 179.131 176.870 -0.535 0.000 1.119 505 L CA 1.182 55.737 54.840 -0.475 0.000 0.790 505 L CB -0.566 40.948 42.059 -0.907 0.000 0.919 505 L HN 0.237 nan 8.230 nan 0.000 0.443 506 R N 1.573 121.754 120.500 -0.531 0.000 2.193 506 R HA -0.134 4.206 4.340 -0.000 0.000 0.229 506 R C 1.333 177.571 176.300 -0.104 0.000 1.110 506 R CA 1.019 56.923 56.100 -0.326 0.000 0.988 506 R CB 0.116 30.310 30.300 -0.178 0.000 0.871 506 R HN 0.416 nan 8.270 nan 0.000 0.458 507 K N -0.181 120.180 120.400 -0.066 0.000 2.570 507 K HA 0.084 4.404 4.320 -0.000 0.000 0.210 507 K C -0.723 175.937 176.600 0.100 0.000 1.048 507 K CA -0.051 56.247 56.287 0.018 0.000 1.167 507 K CB 0.817 33.313 32.500 -0.007 0.000 0.892 507 K HN -0.082 nan 8.250 nan 0.000 0.480 508 T N -0.452 114.179 114.554 0.128 0.000 2.947 508 T HA 0.382 4.732 4.350 -0.000 0.000 0.337 508 T C -0.362 174.446 174.700 0.181 0.000 1.139 508 T CA -0.844 61.410 62.100 0.256 0.000 0.992 508 T CB 0.723 69.744 68.868 0.255 0.000 1.043 508 T HN 0.186 nan 8.240 nan 0.000 0.498 509 R N 2.987 123.598 120.500 0.185 0.000 2.402 509 R HA 0.358 4.698 4.340 -0.000 0.000 0.290 509 R C -0.896 175.280 176.300 -0.208 0.000 1.321 509 R CA -0.670 55.444 56.100 0.023 0.000 1.283 509 R CB 0.545 30.887 30.300 0.071 0.000 1.111 509 R HN 0.691 nan 8.270 nan 0.000 0.578 510 H N 1.157 120.001 119.070 -0.376 0.000 3.046 510 H HA 0.071 4.636 4.556 0.015 0.000 0.363 510 H C -0.114 175.068 175.328 -0.244 0.000 1.203 510 H CA -0.415 55.331 56.048 -0.504 0.000 1.169 510 H CB 2.509 31.681 29.762 -0.982 0.000 1.851 510 H HN 0.202 nan 8.280 nan 0.000 0.546 511 V N 3.784 123.496 119.914 -0.336 0.000 2.809 511 V HA -0.107 4.013 4.120 -0.000 0.000 0.256 511 V C 0.644 176.778 176.094 0.066 0.000 1.080 511 V CA 2.244 64.476 62.300 -0.114 0.000 1.102 511 V CB -0.370 31.349 31.823 -0.174 0.000 0.705 511 V HN 0.669 nan 8.190 nan 0.000 0.475 512 N N -0.310 118.569 118.700 0.299 0.000 2.280 512 N HA 0.235 4.975 4.740 -0.000 0.000 0.192 512 N C -0.175 175.384 175.510 0.082 0.000 1.109 512 N CA -0.124 53.028 53.050 0.170 0.000 0.855 512 N CB 0.480 39.047 38.487 0.135 0.000 0.974 512 N HN 0.286 nan 8.380 nan 0.000 0.482 513 I N 1.958 122.578 120.570 0.082 0.000 2.321 513 I HA 0.164 4.334 4.170 -0.000 0.000 0.291 513 I C 0.110 176.312 176.117 0.142 0.000 0.998 513 I CA -1.136 60.208 61.300 0.072 0.000 1.227 513 I CB 0.799 38.797 38.000 -0.002 0.000 1.368 513 I HN 0.052 nan 8.210 nan 0.000 0.466 514 L N 7.225 128.573 121.223 0.209 0.000 2.653 514 L HA -0.118 4.222 4.340 -0.000 0.000 0.288 514 L C -0.056 176.891 176.870 0.128 0.000 1.243 514 L CA 0.344 55.279 54.840 0.158 0.000 0.906 514 L CB 0.086 42.256 42.059 0.185 0.000 1.154 514 L HN 0.497 nan 8.230 nan 0.000 0.498 515 L N 7.095 128.351 121.223 0.056 0.000 2.407 515 L HA 0.219 4.559 4.340 -0.000 0.000 0.282 515 L C -0.538 176.363 176.870 0.051 0.000 1.110 515 L CA 0.277 55.144 54.840 0.045 0.000 0.863 515 L CB -0.268 41.790 42.059 -0.002 0.000 1.207 515 L HN 0.540 nan 8.230 nan 0.000 0.454 516 F N 6.144 126.051 119.950 -0.071 0.000 2.506 516 F HA 0.232 4.758 4.527 -0.001 0.000 0.371 516 F C 0.764 176.468 175.800 -0.161 0.000 1.078 516 F CA 0.124 58.050 58.000 -0.123 0.000 1.195 516 F CB 0.737 39.642 39.000 -0.159 0.000 1.099 516 F HN 0.673 nan 8.300 nan 0.000 0.548 517 M N 4.209 123.324 119.600 -0.809 0.000 2.653 517 M HA 0.361 4.841 4.480 -0.000 0.000 0.259 517 M C 0.795 176.642 176.300 -0.755 0.000 1.244 517 M CA 0.547 55.486 55.300 -0.602 0.000 1.163 517 M CB 0.637 33.150 32.600 -0.145 0.000 1.309 517 M HN 0.772 nan 8.290 nan 0.000 0.509 518 G N -0.209 108.005 108.800 -0.977 0.000 2.430 518 G HA2 0.454 4.414 3.960 -0.000 0.000 0.300 518 G HA3 0.454 4.414 3.960 -0.000 0.000 0.300 518 G C -2.367 172.468 174.900 -0.109 0.000 1.330 518 G CA -0.703 44.092 45.100 -0.508 0.000 0.813 518 G HN 0.248 nan 8.290 nan 0.000 0.487 519 Y N -1.391 118.911 120.300 0.003 0.000 2.562 519 Y HA 0.863 5.411 4.550 -0.002 0.000 0.345 519 Y C -0.483 175.485 175.900 0.113 0.000 1.045 519 Y CA -1.328 56.864 58.100 0.154 0.000 1.028 519 Y CB 1.656 40.279 38.460 0.273 0.000 1.297 519 Y HN 0.552 nan 8.280 nan 0.000 0.463 520 S N 1.163 117.015 115.700 0.255 0.000 2.532 520 S HA 0.503 4.973 4.470 -0.000 0.000 0.301 520 S C 0.038 174.748 174.600 0.185 0.000 1.083 520 S CA -0.496 57.749 58.200 0.074 0.000 1.025 520 S CB 1.870 65.051 63.200 -0.032 0.000 1.056 520 S HN 0.877 nan 8.310 nan 0.000 0.494 521 T N 1.349 115.961 114.554 0.096 0.000 2.978 521 T HA 0.472 4.822 4.350 -0.000 0.000 0.248 521 T C 0.085 174.776 174.700 -0.016 0.000 1.018 521 T CA 0.320 62.460 62.100 0.066 0.000 1.026 521 T CB 0.349 69.303 68.868 0.142 0.000 1.032 521 T HN 0.709 nan 8.240 nan 0.000 0.485 522 A N 1.491 124.297 122.820 -0.023 0.000 2.449 522 A HA 0.699 5.019 4.320 -0.000 0.000 0.302 522 A C -2.054 175.497 177.584 -0.055 0.000 1.048 522 A CA -1.447 50.567 52.037 -0.039 0.000 0.708 522 A CB 1.272 20.256 19.000 -0.026 0.000 1.274 522 A HN -0.055 nan 8.150 nan 0.000 0.410 523 P HA -0.152 nan 4.420 nan 0.000 0.211 523 P C 0.255 177.517 177.300 -0.064 0.000 1.179 523 P CA 1.458 64.522 63.100 -0.059 0.000 0.910 523 P CB 0.077 31.737 31.700 -0.067 0.000 0.785 524 Q N -1.207 118.546 119.800 -0.078 0.000 2.418 524 Q HA 0.550 4.890 4.340 -0.000 0.000 0.276 524 Q C -0.256 175.668 176.000 -0.127 0.000 1.081 524 Q CA -1.164 54.583 55.803 -0.094 0.000 0.864 524 Q CB 0.901 29.590 28.738 -0.082 0.000 1.384 524 Q HN -0.075 nan 8.270 nan 0.000 0.467 525 L N 0.943 122.039 121.223 -0.212 0.000 2.455 525 L HA 0.503 4.843 4.340 -0.000 0.000 0.272 525 L C -0.279 176.470 176.870 -0.201 0.000 1.174 525 L CA -0.093 54.509 54.840 -0.397 0.000 0.869 525 L CB 0.351 41.947 42.059 -0.771 0.000 1.130 525 L HN 0.828 nan 8.230 nan 0.000 0.474 526 A N 4.825 127.625 122.820 -0.033 0.000 2.594 526 A HA 0.727 5.047 4.320 -0.000 0.000 0.295 526 A C -1.145 176.629 177.584 0.316 0.000 1.071 526 A CA -0.581 51.526 52.037 0.117 0.000 0.685 526 A CB 1.618 20.642 19.000 0.039 0.000 1.285 526 A HN 0.423 nan 8.150 nan 0.000 0.405 527 I N 2.069 122.785 120.570 0.243 0.000 2.339 527 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 527 I C -0.327 175.854 176.117 0.105 0.000 0.994 527 I CA -0.594 60.845 61.300 0.231 0.000 1.191 527 I CB 1.113 39.206 38.000 0.155 0.000 1.343 527 I HN 0.318 nan 8.210 nan 0.000 0.458 528 V N 6.416 126.353 119.914 0.039 0.000 2.394 528 V HA 0.607 4.727 4.120 -0.000 0.000 0.282 528 V C 0.564 176.593 176.094 -0.108 0.000 1.031 528 V CA -0.298 61.949 62.300 -0.088 0.000 0.881 528 V CB 1.532 33.195 31.823 -0.266 0.000 0.982 528 V HN 0.966 nan 8.190 nan 0.000 0.451 529 T N 1.564 116.093 114.554 -0.042 0.000 2.693 529 T HA 0.578 4.928 4.350 -0.000 0.000 0.278 529 T C -0.373 174.336 174.700 0.015 0.000 0.994 529 T CA -0.877 61.204 62.100 -0.032 0.000 1.033 529 T CB 1.676 70.536 68.868 -0.013 0.000 1.342 529 T HN 0.685 nan 8.240 nan 0.000 0.538 530 Q N 0.036 119.839 119.800 0.004 0.000 2.443 530 Q HA 0.216 4.556 4.340 -0.000 0.000 0.232 530 Q C -0.754 175.289 176.000 0.072 0.000 1.026 530 Q CA -1.019 54.800 55.803 0.027 0.000 0.924 530 Q CB 1.002 29.707 28.738 -0.056 0.000 1.256 530 Q HN 0.765 nan 8.270 nan 0.000 0.519 531 W N 2.109 123.343 121.300 -0.109 0.000 2.335 531 W HA 0.417 5.074 4.660 -0.006 0.000 0.307 531 W C -1.609 174.827 176.519 -0.138 0.000 1.117 531 W CA -1.226 56.058 57.345 -0.101 0.000 1.228 531 W CB 1.318 30.758 29.460 -0.033 0.000 1.240 531 W HN 0.644 nan 8.180 nan 0.000 0.468 532 C N 6.925 125.705 119.300 -0.866 0.000 2.246 532 C HA 0.229 4.689 4.460 -0.000 0.000 0.329 532 C C 0.566 175.167 174.990 -0.649 0.000 1.221 532 C CA -0.515 58.154 59.018 -0.583 0.000 1.697 532 C CB -0.198 27.295 27.740 -0.410 0.000 2.312 532 C HN 0.519 nan 8.230 nan 0.000 0.509 533 E N 1.661 121.809 120.200 -0.087 0.000 2.392 533 E HA 0.476 4.826 4.350 -0.000 0.000 0.256 533 E C 0.929 177.515 176.600 -0.023 0.000 1.145 533 E CA 0.709 57.081 56.400 -0.046 0.000 0.929 533 E CB 0.728 30.491 29.700 0.105 0.000 0.998 533 E HN 1.009 nan 8.360 nan 0.000 0.442 534 G N 1.368 110.170 108.800 0.003 0.000 2.520 534 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.248 534 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.248 534 G C -0.218 174.664 174.900 -0.030 0.000 1.161 534 G CA 0.091 45.216 45.100 0.041 0.000 0.946 534 G HN 1.044 nan 8.290 nan 0.000 0.565 535 S N -1.428 114.285 115.700 0.022 0.000 2.752 535 S HA 0.819 5.289 4.470 -0.000 0.000 0.284 535 S C -0.042 174.642 174.600 0.139 0.000 1.189 535 S CA 0.578 58.744 58.200 -0.057 0.000 0.835 535 S CB 1.148 64.107 63.200 -0.402 0.000 1.192 535 S HN 2.419 nan 8.310 nan 0.000 0.506 536 S N 0.133 115.935 115.700 0.169 0.000 2.600 536 S HA 0.367 4.837 4.470 -0.000 0.000 0.265 536 S C 0.968 175.715 174.600 0.245 0.000 1.325 536 S CA -0.575 57.740 58.200 0.192 0.000 1.002 536 S CB 0.276 63.560 63.200 0.141 0.000 0.921 536 S HN 0.991 nan 8.310 nan 0.000 0.554 537 L N 0.677 122.013 121.223 0.188 0.000 2.201 537 L HA 0.035 4.375 4.340 -0.000 0.000 0.212 537 L C 1.948 178.947 176.870 0.216 0.000 1.105 537 L CA 1.561 56.543 54.840 0.238 0.000 0.775 537 L CB -1.268 40.869 42.059 0.130 0.000 0.913 537 L HN 0.869 nan 8.230 nan 0.000 0.440 538 Y N -0.993 119.375 120.300 0.114 0.000 2.163 538 Y HA -0.280 4.269 4.550 -0.001 0.000 0.288 538 Y C 2.866 178.845 175.900 0.131 0.000 1.136 538 Y CA 2.154 60.360 58.100 0.177 0.000 1.147 538 Y CB -0.314 38.274 38.460 0.212 0.000 0.987 538 Y HN 0.402 nan 8.280 nan 0.000 0.509 539 H N -1.047 118.152 119.070 0.216 0.000 2.421 539 H HA -0.165 4.391 4.556 0.000 0.000 0.298 539 H C 1.769 177.031 175.328 -0.111 0.000 1.087 539 H CA 2.045 58.127 56.048 0.055 0.000 1.330 539 H CB -0.101 29.650 29.762 -0.019 0.000 1.388 539 H HN 0.473 nan 8.280 nan 0.000 0.526 540 H N -0.205 118.914 119.070 0.081 0.000 2.333 540 H HA -0.067 4.488 4.556 -0.001 0.000 0.302 540 H C 2.388 177.521 175.328 -0.324 0.000 1.075 540 H CA 0.898 56.896 56.048 -0.083 0.000 1.348 540 H CB 0.039 29.853 29.762 0.088 0.000 1.393 540 H HN 0.262 nan 8.280 nan 0.000 0.509 541 L N 0.175 121.237 121.223 -0.267 0.000 2.201 541 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 541 L C 1.767 178.198 176.870 -0.731 0.000 1.105 541 L CA 1.634 56.112 54.840 -0.604 0.000 0.775 541 L CB -0.378 41.166 42.059 -0.858 0.000 0.913 541 L HN 0.411 nan 8.230 nan 0.000 0.440 542 H N -3.402 115.497 119.070 -0.285 0.000 3.436 542 H HA 0.404 4.960 4.556 0.000 0.000 0.244 542 H C 1.865 177.036 175.328 -0.263 0.000 1.009 542 H CA 0.638 56.492 56.048 -0.323 0.000 1.129 542 H CB 0.144 29.566 29.762 -0.566 0.000 1.473 542 H HN 0.196 nan 8.280 nan 0.000 0.510 543 A N 1.573 124.255 122.820 -0.231 0.000 1.871 543 A HA 0.088 4.408 4.320 -0.000 0.000 0.211 543 A C 1.568 178.917 177.584 -0.392 0.000 1.207 543 A CA 0.978 52.827 52.037 -0.314 0.000 0.620 543 A CB -0.128 18.581 19.000 -0.486 0.000 0.860 543 A HN 0.350 nan 8.150 nan 0.000 0.450 549 E N 1.072 121.371 120.200 0.166 0.000 2.373 549 E HA 0.164 4.514 4.350 -0.000 0.000 0.263 549 E C 0.790 177.420 176.600 0.051 0.000 1.073 549 E CA -0.505 55.937 56.400 0.069 0.000 0.894 549 E CB 1.249 30.971 29.700 0.038 0.000 1.008 549 E HN 0.622 nan 8.360 nan 0.000 0.420 550 M N 4.055 123.669 119.600 0.024 0.000 2.195 550 M HA -0.197 4.283 4.480 -0.000 0.000 0.260 550 M C 1.696 177.997 176.300 0.001 0.000 1.066 550 M CA 1.938 57.244 55.300 0.010 0.000 1.089 550 M CB -0.280 32.319 32.600 -0.002 0.000 1.377 550 M HN 0.538 nan 8.290 nan 0.000 0.411 551 K N -0.210 120.188 120.400 -0.003 0.000 2.026 551 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 551 K C 1.895 178.474 176.600 -0.035 0.000 1.048 551 K CA 1.652 57.930 56.287 -0.015 0.000 0.929 551 K CB -0.083 32.408 32.500 -0.015 0.000 0.713 551 K HN 0.415 nan 8.250 nan 0.000 0.439 552 K N 0.645 121.015 120.400 -0.049 0.000 2.026 552 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 552 K C 2.214 178.731 176.600 -0.139 0.000 1.048 552 K CA 1.444 57.653 56.287 -0.129 0.000 0.929 552 K CB -0.212 32.174 32.500 -0.190 0.000 0.713 552 K HN 0.150 nan 8.250 nan 0.000 0.439 553 L N 1.014 122.205 121.223 -0.052 0.000 2.043 553 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 553 L C 2.411 179.265 176.870 -0.027 0.000 1.075 553 L CA 1.312 56.142 54.840 -0.017 0.000 0.752 553 L CB -0.566 41.510 42.059 0.029 0.000 0.891 553 L HN 0.199 nan 8.230 nan 0.000 0.432 554 I N -0.347 120.212 120.570 -0.019 0.000 2.252 554 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 554 I C 2.273 178.390 176.117 0.000 0.000 1.102 554 I CA 1.313 62.613 61.300 -0.001 0.000 1.385 554 I CB -0.381 37.621 38.000 0.003 0.000 1.064 554 I HN 0.303 nan 8.210 nan 0.000 0.414 555 D N 1.552 121.933 120.400 -0.031 0.000 2.092 555 D HA -0.183 4.457 4.640 -0.000 0.000 0.193 555 D C 2.148 178.429 176.300 -0.032 0.000 0.994 555 D CA 1.598 55.576 54.000 -0.037 0.000 0.828 555 D CB -0.108 40.648 40.800 -0.075 0.000 0.963 555 D HN 0.281 nan 8.370 nan 0.000 0.450 556 I N 0.457 120.984 120.570 -0.072 0.000 2.208 556 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 556 I C 2.469 178.602 176.117 0.028 0.000 1.097 556 I CA 1.217 62.484 61.300 -0.055 0.000 1.363 556 I CB -0.354 37.581 38.000 -0.109 0.000 1.051 556 I HN 0.041 nan 8.210 nan 0.000 0.413 557 A N 0.383 123.228 122.820 0.042 0.000 1.969 557 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 557 A C 2.476 180.201 177.584 0.235 0.000 1.169 557 A CA 1.274 53.385 52.037 0.123 0.000 0.635 557 A CB -0.530 18.505 19.000 0.058 0.000 0.810 557 A HN 0.315 nan 8.150 nan 0.000 0.445 558 R N -0.315 120.264 120.500 0.131 0.000 2.062 558 R HA -0.115 4.225 4.340 -0.000 0.000 0.229 558 R C 2.268 178.622 176.300 0.089 0.000 1.128 558 R CA 1.680 57.848 56.100 0.114 0.000 0.960 558 R CB -0.343 29.994 30.300 0.061 0.000 0.855 558 R HN 0.705 nan 8.270 nan 0.000 0.432 559 Q N -0.644 119.195 119.800 0.064 0.000 2.124 559 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 559 Q C 1.935 177.953 176.000 0.031 0.000 0.977 559 Q CA 2.032 57.863 55.803 0.046 0.000 0.850 559 Q CB -0.092 28.665 28.738 0.032 0.000 0.901 559 Q HN 0.355 nan 8.270 nan 0.000 0.429 560 T N 1.018 115.622 114.554 0.083 0.000 2.788 560 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 560 T C 1.923 176.574 174.700 -0.083 0.000 1.044 560 T CA 1.237 63.388 62.100 0.084 0.000 1.139 560 T CB -0.227 68.826 68.868 0.309 0.000 0.867 560 T HN 0.402 nan 8.240 nan 0.000 0.454 561 A N 1.649 124.432 122.820 -0.062 0.000 1.930 561 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 561 A C 2.378 179.791 177.584 -0.284 0.000 1.175 561 A CA 1.167 53.027 52.037 -0.295 0.000 0.627 561 A CB -0.441 18.507 19.000 -0.088 0.000 0.815 561 A HN 0.390 nan 8.150 nan 0.000 0.443 562 R N -0.795 119.622 120.500 -0.138 0.000 2.080 562 R HA -0.134 4.206 4.340 -0.000 0.000 0.236 562 R C 2.418 178.507 176.300 -0.352 0.000 1.137 562 R CA 1.390 57.422 56.100 -0.114 0.000 0.943 562 R CB -0.738 29.594 30.300 0.054 0.000 0.846 562 R HN 0.527 nan 8.270 nan 0.000 0.431 563 G N 0.698 109.258 108.800 -0.399 0.000 2.418 563 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 563 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 563 G C 1.377 175.949 174.900 -0.546 0.000 1.158 563 G CA 0.584 45.360 45.100 -0.539 0.000 0.771 563 G HN 0.064 nan 8.290 nan 0.000 0.545 564 M N 0.833 120.014 119.600 -0.697 0.000 2.132 564 M HA 0.004 4.484 4.480 -0.000 0.000 0.263 564 M C 2.031 177.639 176.300 -1.154 0.000 1.065 564 M CA 1.091 55.709 55.300 -1.137 0.000 1.122 564 M CB -0.964 30.496 32.600 -1.900 0.000 1.365 564 M HN 0.214 nan 8.290 nan 0.000 0.411 565 D N -0.541 119.371 120.400 -0.812 0.000 2.144 565 D HA -0.205 4.435 4.640 -0.000 0.000 0.200 565 D C 1.981 178.153 176.300 -0.213 0.000 0.978 565 D CA 1.092 54.879 54.000 -0.355 0.000 0.833 565 D CB -0.184 40.535 40.800 -0.135 0.000 0.961 565 D HN 0.387 nan 8.370 nan 0.000 0.470 566 Y N 0.832 120.909 120.300 -0.372 0.000 2.145 566 Y HA -0.116 4.442 4.550 0.013 0.000 0.286 566 Y C 2.132 177.888 175.900 -0.240 0.000 1.145 566 Y CA 1.508 59.440 58.100 -0.280 0.000 1.148 566 Y CB -0.333 37.862 38.460 -0.441 0.000 0.981 566 Y HN -0.023 nan 8.280 nan 0.000 0.507 567 L N -0.699 120.351 121.223 -0.289 0.000 2.012 567 L HA -0.308 4.032 4.340 -0.000 0.000 0.210 567 L C 2.378 179.176 176.870 -0.119 0.000 1.073 567 L CA 2.077 56.732 54.840 -0.308 0.000 0.748 567 L CB -0.857 40.951 42.059 -0.418 0.000 0.891 567 L HN 0.390 nan 8.230 nan 0.000 0.431 568 H N -0.985 118.042 119.070 -0.072 0.000 2.428 568 H HA -0.044 4.513 4.556 0.002 0.000 0.296 568 H C 2.301 177.624 175.328 -0.008 0.000 1.062 568 H CA 0.503 56.648 56.048 0.163 0.000 1.350 568 H CB 0.133 30.052 29.762 0.261 0.000 1.403 568 H HN 0.392 nan 8.280 nan 0.000 0.533 569 A N 1.248 124.056 122.820 -0.021 0.000 1.972 569 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 569 A C 1.840 179.334 177.584 -0.149 0.000 1.169 569 A CA 1.163 53.133 52.037 -0.110 0.000 0.635 569 A CB -0.007 18.900 19.000 -0.156 0.000 0.810 569 A HN 0.141 nan 8.150 nan 0.000 0.446 570 K N 0.668 120.933 120.400 -0.224 0.000 2.476 570 K HA 0.052 4.372 4.320 -0.000 0.000 0.196 570 K C 0.654 177.233 176.600 -0.035 0.000 1.025 570 K CA 0.803 56.972 56.287 -0.196 0.000 1.138 570 K CB -0.407 31.890 32.500 -0.339 0.000 0.860 570 K HN 0.819 nan 8.250 nan 0.000 0.515 571 S N 0.024 115.780 115.700 0.094 0.000 3.614 571 S HA -0.203 4.266 4.470 -0.000 0.000 0.360 571 S C 0.101 174.808 174.600 0.179 0.000 1.023 571 S CA 0.552 58.920 58.200 0.280 0.000 1.114 571 S CB -2.635 60.676 63.200 0.185 0.000 0.907 571 S HN 0.362 nan 8.310 nan 0.000 0.470 572 I N 1.274 121.932 120.570 0.145 0.000 2.355 572 I HA 0.455 4.625 4.170 -0.000 0.000 0.288 572 I C 0.408 176.551 176.117 0.044 0.000 0.999 572 I CA -0.949 60.362 61.300 0.017 0.000 1.163 572 I CB 1.343 39.301 38.000 -0.070 0.000 1.316 572 I HN 0.330 nan 8.210 nan 0.000 0.454 573 I N 5.708 126.218 120.570 -0.100 0.000 2.337 573 I HA 0.056 4.226 4.170 -0.000 0.000 0.291 573 I C 1.591 177.724 176.117 0.026 0.000 1.046 573 I CA -0.301 60.951 61.300 -0.079 0.000 1.324 573 I CB 0.634 38.483 38.000 -0.252 0.000 1.409 573 I HN 0.688 nan 8.210 nan 0.000 0.494 574 H N 7.755 126.836 119.070 0.019 0.000 2.319 574 H HA -0.133 4.422 4.556 -0.002 0.000 0.299 574 H C 1.333 176.677 175.328 0.027 0.000 1.092 574 H CA 2.122 58.189 56.048 0.032 0.000 1.302 574 H CB 0.360 30.125 29.762 0.006 0.000 1.373 574 H HN 0.660 nan 8.280 nan 0.000 0.497 575 R N -1.040 119.598 120.500 0.231 0.000 3.746 575 R HA -0.175 4.165 4.340 -0.000 0.000 0.465 575 R C -0.416 175.987 176.300 0.172 0.000 0.725 575 R CA 1.322 57.449 56.100 0.044 0.000 1.545 575 R CB -1.341 28.774 30.300 -0.307 0.000 2.197 575 R HN 0.374 nan 8.270 nan 0.000 0.438 576 D N 0.223 120.864 120.400 0.402 0.000 3.220 576 D HA 0.124 4.764 4.640 -0.000 0.000 0.309 576 D C -1.287 175.038 176.300 0.043 0.000 1.276 576 D CA -0.381 53.777 54.000 0.263 0.000 0.736 576 D CB 0.261 41.186 40.800 0.208 0.000 1.304 576 D HN 0.045 nan 8.370 nan 0.000 0.582 577 L N 2.394 123.486 121.223 -0.220 0.000 2.361 577 L HA 0.396 4.736 4.340 -0.000 0.000 0.278 577 L C -0.157 176.430 176.870 -0.472 0.000 1.113 577 L CA 0.648 55.164 54.840 -0.540 0.000 0.849 577 L CB -0.002 41.851 42.059 -0.343 0.000 1.155 577 L HN 0.209 nan 8.230 nan 0.000 0.452 578 K N 1.061 121.071 120.400 -0.650 0.000 2.578 578 K HA 0.375 4.695 4.320 -0.000 0.000 0.287 578 K C 0.480 176.739 176.600 -0.567 0.000 1.010 578 K CA -0.151 55.431 56.287 -1.176 0.000 0.889 578 K CB 0.936 32.224 32.500 -2.019 0.000 1.514 578 K HN 0.286 nan 8.250 nan 0.000 0.424 579 S N -0.060 115.472 115.700 -0.280 0.000 2.442 579 S HA -0.186 4.284 4.470 -0.000 0.000 0.236 579 S C 0.927 175.527 174.600 -0.000 0.000 1.007 579 S CA 1.277 59.509 58.200 0.053 0.000 0.965 579 S CB -0.830 62.591 63.200 0.369 0.000 0.773 579 S HN 0.711 nan 8.310 nan 0.000 0.504 580 N N 1.138 119.777 118.700 -0.102 0.000 2.412 580 N HA 0.049 4.789 4.740 -0.000 0.000 0.184 580 N C 0.139 175.431 175.510 -0.363 0.000 1.101 580 N CA 0.205 53.164 53.050 -0.152 0.000 0.881 580 N CB -0.378 37.982 38.487 -0.211 0.000 0.969 580 N HN 0.317 nan 8.380 nan 0.000 0.459 581 N N 0.691 119.144 118.700 -0.412 0.000 2.251 581 N HA 0.307 5.046 4.740 -0.000 0.000 0.217 581 N C -0.684 174.451 175.510 -0.624 0.000 1.124 581 N CA -0.014 52.755 53.050 -0.469 0.000 0.843 581 N CB 0.794 39.199 38.487 -0.137 0.000 1.024 581 N HN 0.293 nan 8.380 nan 0.000 0.501 582 I N 1.004 121.165 120.570 -0.682 0.000 2.411 582 I HA 0.307 4.477 4.170 -0.000 0.000 0.284 582 I C -0.983 174.854 176.117 -0.467 0.000 1.012 582 I CA -0.673 60.364 61.300 -0.438 0.000 1.119 582 I CB 0.765 38.666 38.000 -0.165 0.000 1.261 582 I HN -0.196 nan 8.210 nan 0.000 0.448 583 F N 6.156 126.140 119.950 0.056 0.000 2.415 583 F HA 0.412 4.938 4.527 -0.002 0.000 0.348 583 F C 0.300 176.140 175.800 0.067 0.000 1.119 583 F CA -0.724 57.304 58.000 0.046 0.000 1.069 583 F CB 1.010 40.001 39.000 -0.016 0.000 1.124 583 F HN 0.207 nan 8.300 nan 0.000 0.472 584 L N 4.542 125.914 121.223 0.248 0.000 2.375 584 L HA 0.131 4.471 4.340 -0.000 0.000 0.276 584 L C -0.001 176.969 176.870 0.166 0.000 1.162 584 L CA -0.435 54.510 54.840 0.175 0.000 0.991 584 L CB -0.626 41.535 42.059 0.171 0.000 1.315 584 L HN 0.618 nan 8.230 nan 0.000 0.431 585 H N 4.084 123.187 119.070 0.055 0.000 2.975 585 H HA -0.049 4.501 4.556 -0.010 0.000 0.303 585 H C 0.944 176.277 175.328 0.007 0.000 1.023 585 H CA 0.759 56.809 56.048 0.003 0.000 1.473 585 H CB 0.349 30.105 29.762 -0.011 0.000 1.498 585 H HN 0.633 nan 8.280 nan 0.000 0.549 586 E N 2.936 122.882 120.200 -0.423 0.000 3.673 586 E HA -0.365 3.985 4.350 -0.000 0.000 0.309 586 E C -0.371 176.146 176.600 -0.139 0.000 0.819 586 E CA 1.124 57.316 56.400 -0.347 0.000 1.111 586 E CB -0.836 28.552 29.700 -0.519 0.000 1.561 586 E HN 1.049 nan 8.360 nan 0.000 0.450 587 D N -2.100 118.265 120.400 -0.059 0.000 3.077 587 D HA -0.205 4.435 4.640 -0.000 0.000 0.212 587 D C 0.404 176.622 176.300 -0.138 0.000 1.125 587 D CA 1.443 55.419 54.000 -0.040 0.000 0.970 587 D CB -1.376 39.431 40.800 0.011 0.000 1.110 587 D HN 0.433 nan 8.370 nan 0.000 0.419 588 N N -1.307 117.320 118.700 -0.123 0.000 2.612 588 N HA 0.088 4.828 4.740 -0.000 0.000 0.224 588 N C 0.039 175.495 175.510 -0.090 0.000 1.051 588 N CA 0.891 53.864 53.050 -0.128 0.000 0.889 588 N CB 0.462 38.886 38.487 -0.104 0.000 1.449 588 N HN 0.144 nan 8.380 nan 0.000 0.442 589 T N 1.298 115.829 114.554 -0.038 0.000 2.875 589 T HA 0.446 4.796 4.350 -0.000 0.000 0.284 589 T C 0.145 174.879 174.700 0.057 0.000 0.995 589 T CA -0.435 61.676 62.100 0.020 0.000 1.060 589 T CB 2.512 71.425 68.868 0.075 0.000 0.967 589 T HN -0.273 nan 8.240 nan 0.000 0.476 590 V N 4.348 124.292 119.914 0.051 0.000 2.465 590 V HA 0.341 4.461 4.120 -0.000 0.000 0.279 590 V C -0.025 176.131 176.094 0.102 0.000 1.045 590 V CA -0.480 61.860 62.300 0.067 0.000 0.938 590 V CB 1.032 32.878 31.823 0.038 0.000 0.986 590 V HN 0.660 nan 8.190 nan 0.000 0.467 591 K N 6.176 126.666 120.400 0.151 0.000 2.507 591 K HA 0.526 4.846 4.320 -0.000 0.000 0.253 591 K C -0.809 175.938 176.600 0.245 0.000 0.969 591 K CA -0.287 56.122 56.287 0.203 0.000 0.908 591 K CB 2.011 34.655 32.500 0.240 0.000 1.127 591 K HN 0.510 nan 8.250 nan 0.000 0.437 592 I N 2.077 122.754 120.570 0.177 0.000 2.352 592 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 592 I C 0.867 177.234 176.117 0.417 0.000 1.036 592 I CA -0.083 61.331 61.300 0.189 0.000 1.336 592 I CB 1.296 39.340 38.000 0.072 0.000 1.407 592 I HN 0.574 nan 8.210 nan 0.000 0.497 593 G N 2.871 111.953 108.800 0.470 0.000 2.949 593 G HA2 0.396 4.356 3.960 -0.000 0.000 0.285 593 G HA3 0.396 4.356 3.960 -0.000 0.000 0.285 593 G C -0.347 174.722 174.900 0.282 0.000 1.395 593 G CA -0.236 45.130 45.100 0.443 0.000 0.901 593 G HN 0.540 nan 8.290 nan 0.000 0.519 594 D N -2.017 118.306 120.400 -0.128 0.000 3.099 594 D HA -0.195 4.445 4.640 -0.000 0.000 0.213 594 D C 0.954 177.031 176.300 -0.371 0.000 1.121 594 D CA 1.485 55.319 54.000 -0.278 0.000 0.951 594 D CB -1.416 39.323 40.800 -0.102 0.000 1.102 594 D HN 0.469 nan 8.370 nan 0.000 0.423 595 F N -0.917 118.715 119.950 -0.530 0.000 2.743 595 F HA 0.459 4.984 4.527 -0.005 0.000 0.297 595 F C 1.703 177.266 175.800 -0.395 0.000 1.131 595 F CA 0.073 57.614 58.000 -0.765 0.000 1.426 595 F CB -0.665 37.779 39.000 -0.926 0.000 1.116 595 F HN 0.022 nan 8.300 nan 0.000 0.583 616 S N 1.259 117.071 115.700 0.188 0.000 2.422 616 S HA 0.470 4.940 4.470 -0.000 0.000 0.283 616 S C 1.043 175.853 174.600 0.350 0.000 1.163 616 S CA 0.041 58.433 58.200 0.319 0.000 1.054 616 S CB 0.548 63.990 63.200 0.402 0.000 0.967 616 S HN 1.136 nan 8.310 nan 0.000 0.499 617 I N 0.292 121.028 120.570 0.276 0.000 4.057 617 I HA 0.265 4.435 4.170 -0.000 0.000 0.334 617 I C 1.214 177.448 176.117 0.196 0.000 1.308 617 I CA -0.125 61.301 61.300 0.210 0.000 1.125 617 I CB -0.155 37.911 38.000 0.111 0.000 1.034 617 I HN 0.491 nan 8.210 nan 0.000 0.401 618 L N 0.240 121.543 121.223 0.132 0.000 2.275 618 L HA -0.012 4.328 4.340 -0.000 0.000 0.215 618 L C 1.711 178.467 176.870 -0.191 0.000 1.119 618 L CA 1.269 56.005 54.840 -0.173 0.000 0.790 618 L CB -0.297 41.335 42.059 -0.712 0.000 0.919 618 L HN 0.526 nan 8.230 nan 0.000 0.443 619 W N -0.905 120.527 121.300 0.219 0.000 3.220 619 W HA 0.249 4.910 4.660 0.002 0.000 0.328 619 W C 0.384 177.126 176.519 0.371 0.000 1.205 619 W CA -0.448 57.056 57.345 0.265 0.000 1.773 619 W CB 0.069 29.647 29.460 0.196 0.000 1.086 619 W HN 0.067 nan 8.180 nan 0.000 0.622 620 M N 0.954 120.814 119.600 0.434 0.000 2.162 620 M HA 0.350 4.830 4.480 -0.000 0.000 0.356 620 M C 0.701 176.935 176.300 -0.110 0.000 1.303 620 M CA -0.134 55.296 55.300 0.217 0.000 1.116 620 M CB 1.043 33.728 32.600 0.142 0.000 1.632 620 M HN -0.236 nan 8.290 nan 0.000 0.469 621 A N 5.497 128.110 122.820 -0.345 0.000 2.466 621 A HA 0.264 4.584 4.320 -0.000 0.000 0.238 621 A C -1.751 175.541 177.584 -0.486 0.000 1.074 621 A CA -1.181 50.335 52.037 -0.867 0.000 0.774 621 A CB -0.339 18.370 19.000 -0.484 0.000 1.015 621 A HN 0.615 nan 8.150 nan 0.000 0.498 622 P HA -0.234 nan 4.420 nan 0.000 0.215 622 P C 1.367 178.555 177.300 -0.187 0.000 1.157 622 P CA 1.786 64.739 63.100 -0.244 0.000 0.874 622 P CB 0.051 31.642 31.700 -0.182 0.000 0.790 623 E N -0.227 119.862 120.200 -0.184 0.000 2.268 623 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 623 E C 1.750 178.239 176.600 -0.185 0.000 0.995 623 E CA 1.171 57.482 56.400 -0.149 0.000 0.836 623 E CB -1.225 28.403 29.700 -0.120 0.000 0.763 623 E HN 0.116 nan 8.360 nan 0.000 0.491 624 V N 1.505 121.278 119.914 -0.236 0.000 2.488 624 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 624 V C 2.534 178.505 176.094 -0.205 0.000 1.046 624 V CA 1.064 63.177 62.300 -0.311 0.000 1.053 624 V CB -0.355 31.259 31.823 -0.348 0.000 0.679 624 V HN 0.179 nan 8.190 nan 0.000 0.458 625 I N 0.243 120.724 120.570 -0.148 0.000 2.142 625 I HA -0.157 4.013 4.170 -0.000 0.000 0.240 625 I C 1.776 177.844 176.117 -0.081 0.000 1.078 625 I CA 1.146 62.390 61.300 -0.093 0.000 1.343 625 I CB -0.230 37.717 38.000 -0.089 0.000 1.046 625 I HN 0.393 nan 8.210 nan 0.000 0.405 632 P HA -0.049 nan 4.420 nan 0.000 0.215 632 P C -0.134 177.047 177.300 -0.199 0.000 1.157 632 P CA 1.278 64.290 63.100 -0.146 0.000 0.863 632 P CB 0.185 31.765 31.700 -0.199 0.000 0.787 633 Y N 0.343 120.635 120.300 -0.013 0.000 2.365 633 Y HA 0.325 4.875 4.550 0.001 0.000 0.340 633 Y C 1.093 176.955 175.900 -0.064 0.000 1.016 633 Y CA -0.250 57.838 58.100 -0.020 0.000 1.196 633 Y CB 0.607 39.058 38.460 -0.016 0.000 1.167 633 Y HN -0.015 nan 8.280 nan 0.000 0.509 634 S N 1.256 117.009 115.700 0.087 0.000 2.720 634 S HA 0.441 4.911 4.470 -0.000 0.000 0.287 634 S C 0.142 174.694 174.600 -0.081 0.000 1.168 634 S CA -0.894 57.286 58.200 -0.033 0.000 0.832 634 S CB 0.486 63.718 63.200 0.053 0.000 1.166 634 S HN 0.433 nan 8.310 nan 0.000 0.493 635 F N 1.098 120.997 119.950 -0.086 0.000 2.216 635 F HA -0.034 4.492 4.527 -0.002 0.000 0.300 635 F C 2.640 178.440 175.800 0.000 0.000 1.085 635 F CA 1.359 59.195 58.000 -0.274 0.000 1.326 635 F CB -0.635 38.076 39.000 -0.482 0.000 1.027 635 F HN 0.530 nan 8.300 nan 0.000 0.497 636 Q N -0.084 119.833 119.800 0.195 0.000 2.172 636 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 636 Q C 2.344 178.450 176.000 0.176 0.000 0.964 636 Q CA 1.519 57.411 55.803 0.148 0.000 0.855 636 Q CB -0.411 28.387 28.738 0.100 0.000 0.918 636 Q HN 0.433 nan 8.270 nan 0.000 0.444 637 S N 0.165 115.967 115.700 0.171 0.000 2.436 637 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 637 S C 1.327 176.120 174.600 0.321 0.000 1.014 637 S CA 0.920 59.238 58.200 0.196 0.000 0.950 637 S CB -0.062 63.210 63.200 0.121 0.000 0.784 637 S HN 0.161 nan 8.310 nan 0.000 0.504 638 D N 1.678 122.289 120.400 0.351 0.000 2.144 638 D HA -0.005 4.635 4.640 -0.000 0.000 0.200 638 D C 2.055 178.654 176.300 0.498 0.000 0.978 638 D CA 0.839 55.114 54.000 0.459 0.000 0.833 638 D CB -0.328 40.844 40.800 0.621 0.000 0.961 638 D HN 0.315 nan 8.370 nan 0.000 0.470 639 V N 0.534 120.665 119.914 0.362 0.000 2.343 639 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 639 V C 2.187 178.429 176.094 0.246 0.000 1.051 639 V CA 1.398 63.757 62.300 0.100 0.000 1.036 639 V CB -0.690 31.075 31.823 -0.096 0.000 0.654 639 V HN 0.221 nan 8.190 nan 0.000 0.451 640 Y N 1.420 121.821 120.300 0.168 0.000 2.145 640 Y HA -0.228 4.322 4.550 -0.000 0.000 0.286 640 Y C 2.438 178.477 175.900 0.232 0.000 1.145 640 Y CA 1.709 59.906 58.100 0.162 0.000 1.148 640 Y CB -0.476 38.060 38.460 0.127 0.000 0.981 640 Y HN 0.154 nan 8.280 nan 0.000 0.507 641 A N -0.237 122.875 122.820 0.486 0.000 1.978 641 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 641 A C 2.132 179.956 177.584 0.399 0.000 1.170 641 A CA 1.721 54.044 52.037 0.477 0.000 0.636 641 A CB -1.499 17.755 19.000 0.423 0.000 0.810 641 A HN 0.668 nan 8.150 nan 0.000 0.448 642 F N 1.006 121.091 119.950 0.225 0.000 2.146 642 F HA 0.048 4.574 4.527 -0.001 0.000 0.298 642 F C 2.303 178.169 175.800 0.111 0.000 1.096 642 F CA 1.264 59.384 58.000 0.199 0.000 1.275 642 F CB -0.722 38.452 39.000 0.291 0.000 1.008 642 F HN 0.202 nan 8.300 nan 0.000 0.480 643 G N 1.182 109.998 108.800 0.027 0.000 2.440 643 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 643 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 643 G C 1.659 176.450 174.900 -0.180 0.000 1.154 643 G CA 1.139 46.151 45.100 -0.146 0.000 0.767 643 G HN 0.351 nan 8.290 nan 0.000 0.552 644 I N 0.922 121.391 120.570 -0.168 0.000 2.226 644 I HA -0.102 4.068 4.170 -0.000 0.000 0.245 644 I C 2.959 179.129 176.117 0.087 0.000 1.100 644 I CA 0.662 61.887 61.300 -0.125 0.000 1.374 644 I CB -1.190 36.694 38.000 -0.193 0.000 1.057 644 I HN 0.040 nan 8.210 nan 0.000 0.413 645 V N 1.282 121.293 119.914 0.163 0.000 2.343 645 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 645 V C 2.669 178.721 176.094 -0.071 0.000 1.051 645 V CA 1.461 63.834 62.300 0.122 0.000 1.036 645 V CB -0.612 31.220 31.823 0.016 0.000 0.654 645 V HN 0.323 nan 8.190 nan 0.000 0.451 646 L N -1.151 119.907 121.223 -0.274 0.000 2.013 646 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 646 L C 2.504 179.322 176.870 -0.086 0.000 1.073 646 L CA 2.369 57.061 54.840 -0.247 0.000 0.753 646 L CB -0.811 41.075 42.059 -0.288 0.000 0.890 646 L HN 0.413 nan 8.230 nan 0.000 0.432 647 Y N 1.029 121.235 120.300 -0.157 0.000 2.165 647 Y HA -0.272 4.277 4.550 -0.001 0.000 0.286 647 Y C 2.531 178.381 175.900 -0.083 0.000 1.155 647 Y CA 1.797 59.817 58.100 -0.133 0.000 1.164 647 Y CB -0.088 38.260 38.460 -0.187 0.000 0.978 647 Y HN 0.196 nan 8.280 nan 0.000 0.513 648 E N 0.173 120.445 120.200 0.119 0.000 2.058 648 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 648 E C 2.185 178.766 176.600 -0.031 0.000 0.997 648 E CA 1.751 58.220 56.400 0.116 0.000 0.801 648 E CB -0.366 29.496 29.700 0.269 0.000 0.746 648 E HN 0.509 nan 8.360 nan 0.000 0.450 649 L N 0.156 121.355 121.223 -0.040 0.000 2.056 649 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 649 L C 2.449 179.264 176.870 -0.091 0.000 1.078 649 L CA 0.747 55.558 54.840 -0.049 0.000 0.749 649 L CB -0.240 41.797 42.059 -0.037 0.000 0.901 649 L HN 0.203 nan 8.230 nan 0.000 0.433 650 M N -0.983 118.531 119.600 -0.143 0.000 2.506 650 M HA -0.012 4.468 4.480 -0.000 0.000 0.260 650 M C 2.108 178.271 176.300 -0.227 0.000 1.104 650 M CA 1.382 56.586 55.300 -0.160 0.000 1.112 650 M CB -1.054 31.457 32.600 -0.147 0.000 1.401 650 M HN 0.430 nan 8.290 nan 0.000 0.473 651 T N -4.461 109.892 114.554 -0.335 0.000 2.969 651 T HA 0.362 4.712 4.350 -0.000 0.000 0.250 651 T C 1.464 176.030 174.700 -0.222 0.000 1.021 651 T CA 0.867 62.748 62.100 -0.366 0.000 1.003 651 T CB 0.287 68.719 68.868 -0.727 0.000 1.040 651 T HN 0.444 nan 8.240 nan 0.000 0.492 652 G N 2.031 110.729 108.800 -0.169 0.000 2.148 652 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.254 652 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.254 652 G C -0.197 174.709 174.900 0.010 0.000 0.981 652 G CA 0.472 45.510 45.100 -0.104 0.000 0.670 652 G HN 1.089 nan 8.290 nan 0.000 0.528 653 Q N -1.142 118.682 119.800 0.040 0.000 2.482 653 Q HA 0.754 5.094 4.340 -0.000 0.000 0.286 653 Q C -0.545 175.512 176.000 0.096 0.000 1.007 653 Q CA -1.295 54.562 55.803 0.089 0.000 0.801 653 Q CB 1.323 30.058 28.738 -0.006 0.000 1.455 653 Q HN 0.238 nan 8.270 nan 0.000 0.398 654 L N 1.239 122.400 121.223 -0.104 0.000 2.453 654 L HA 0.442 4.782 4.340 -0.000 0.000 0.261 654 L C -2.070 174.738 176.870 -0.103 0.000 1.179 654 L CA -1.927 52.826 54.840 -0.145 0.000 0.813 654 L CB 0.343 42.211 42.059 -0.318 0.000 1.110 654 L HN 0.492 nan 8.230 nan 0.000 0.466 655 P HA 0.059 nan 4.420 nan 0.000 0.272 655 P C -1.093 175.801 177.300 -0.676 0.000 1.223 655 P CA -0.033 62.493 63.100 -0.957 0.000 0.784 655 P CB 0.161 30.863 31.700 -1.664 0.000 0.923 656 Y N -1.045 119.163 120.300 -0.154 0.000 3.825 656 Y HA -0.237 4.313 4.550 0.000 0.000 0.221 656 Y C 1.568 177.425 175.900 -0.071 0.000 1.195 656 Y CA 0.721 58.760 58.100 -0.101 0.000 1.699 656 Y CB -3.318 35.074 38.460 -0.113 0.000 1.531 656 Y HN 0.211 nan 8.280 nan 0.000 0.640 657 S N -0.543 115.164 115.700 0.012 0.000 2.368 657 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 657 S C 1.887 176.500 174.600 0.023 0.000 1.030 657 S CA 1.327 59.530 58.200 0.004 0.000 0.999 657 S CB -0.205 62.985 63.200 -0.017 0.000 0.844 657 S HN 0.670 nan 8.310 nan 0.000 0.459 658 N N 1.050 119.769 118.700 0.032 0.000 2.166 658 N HA 0.016 4.756 4.740 -0.000 0.000 0.186 658 N C 0.194 175.723 175.510 0.031 0.000 1.019 658 N CA 0.788 53.856 53.050 0.028 0.000 0.856 658 N CB -0.179 38.326 38.487 0.030 0.000 0.993 658 N HN 0.372 nan 8.380 nan 0.000 0.426 659 I N 1.220 121.820 120.570 0.050 0.000 2.276 659 I HA 0.075 4.245 4.170 -0.000 0.000 0.290 659 I C 0.132 176.267 176.117 0.030 0.000 1.109 659 I CA -0.351 60.969 61.300 0.033 0.000 1.229 659 I CB 0.293 38.308 38.000 0.025 0.000 1.452 659 I HN -0.014 nan 8.210 nan 0.000 0.497 660 N N 5.544 124.255 118.700 0.018 0.000 3.250 660 N HA 0.042 4.782 4.740 -0.000 0.000 0.307 660 N C -0.689 174.825 175.510 0.007 0.000 1.355 660 N CA 0.069 53.129 53.050 0.016 0.000 1.192 660 N CB -0.048 38.448 38.487 0.015 0.000 1.478 660 N HN 0.437 nan 8.380 nan 0.000 0.543 661 N N 0.676 119.374 118.700 -0.003 0.000 2.519 661 N HA 0.177 4.917 4.740 -0.000 0.000 0.286 661 N C 0.656 176.151 175.510 -0.025 0.000 1.079 661 N CA -0.340 52.702 53.050 -0.013 0.000 0.878 661 N CB 1.329 39.804 38.487 -0.020 0.000 1.375 661 N HN 0.217 nan 8.380 nan 0.000 0.514 662 R N 2.765 123.257 120.500 -0.012 0.000 2.103 662 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 662 R C 0.486 176.766 176.300 -0.034 0.000 1.132 662 R CA 2.310 58.402 56.100 -0.014 0.000 0.925 662 R CB -0.060 30.243 30.300 0.005 0.000 0.842 662 R HN 0.512 nan 8.270 nan 0.000 0.430 663 D N -0.190 120.194 120.400 -0.027 0.000 2.190 663 D HA -0.206 4.434 4.640 -0.000 0.000 0.200 663 D C 1.872 178.140 176.300 -0.053 0.000 0.992 663 D CA 1.256 55.236 54.000 -0.034 0.000 0.854 663 D CB -0.080 40.706 40.800 -0.024 0.000 0.936 663 D HN 0.384 nan 8.370 nan 0.000 0.462 664 Q N -0.348 119.417 119.800 -0.058 0.000 2.016 664 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 664 Q C 2.231 178.155 176.000 -0.126 0.000 0.978 664 Q CA 0.906 56.663 55.803 -0.077 0.000 0.833 664 Q CB -0.009 28.691 28.738 -0.065 0.000 0.895 664 Q HN 0.321 nan 8.270 nan 0.000 0.427 665 I N 0.394 120.869 120.570 -0.159 0.000 2.226 665 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 665 I C 2.111 178.094 176.117 -0.224 0.000 1.100 665 I CA 1.006 62.137 61.300 -0.282 0.000 1.374 665 I CB -0.252 37.571 38.000 -0.296 0.000 1.057 665 I HN 0.274 nan 8.210 nan 0.000 0.413 666 I N 0.581 121.073 120.570 -0.129 0.000 2.226 666 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 666 I C 2.622 178.682 176.117 -0.094 0.000 1.100 666 I CA 1.505 62.750 61.300 -0.092 0.000 1.374 666 I CB -0.382 37.587 38.000 -0.051 0.000 1.057 666 I HN 0.256 nan 8.210 nan 0.000 0.413 667 E N 1.406 121.553 120.200 -0.089 0.000 2.072 667 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 667 E C 2.212 178.758 176.600 -0.090 0.000 0.982 667 E CA 1.543 57.897 56.400 -0.077 0.000 0.803 667 E CB -0.115 29.547 29.700 -0.063 0.000 0.755 667 E HN 0.361 nan 8.360 nan 0.000 0.453 668 M N -0.582 118.946 119.600 -0.120 0.000 2.288 668 M HA -0.030 4.450 4.480 -0.000 0.000 0.266 668 M C 2.035 178.254 176.300 -0.134 0.000 1.072 668 M CA 0.666 55.892 55.300 -0.123 0.000 1.132 668 M CB 0.218 32.733 32.600 -0.142 0.000 1.386 668 M HN 0.026 nan 8.290 nan 0.000 0.432 669 V N 0.172 119.980 119.914 -0.177 0.000 2.591 669 V HA -0.070 4.050 4.120 -0.000 0.000 0.249 669 V C 2.540 178.571 176.094 -0.106 0.000 1.053 669 V CA 1.930 64.141 62.300 -0.147 0.000 1.068 669 V CB -1.207 30.508 31.823 -0.181 0.000 0.689 669 V HN 0.584 nan 8.190 nan 0.000 0.462 670 G N 1.153 109.890 108.800 -0.105 0.000 2.443 670 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 670 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 670 G C 1.589 176.444 174.900 -0.074 0.000 1.131 670 G CA 0.788 45.834 45.100 -0.091 0.000 0.775 670 G HN 0.626 nan 8.290 nan 0.000 0.547 671 R N -0.706 119.754 120.500 -0.066 0.000 2.280 671 R HA 0.345 4.685 4.340 -0.000 0.000 0.195 671 R C 1.480 177.754 176.300 -0.043 0.000 0.935 671 R CA 0.841 56.910 56.100 -0.051 0.000 1.033 671 R CB -0.054 30.218 30.300 -0.047 0.000 0.964 671 R HN 0.420 nan 8.270 nan 0.000 0.489 672 G N 1.212 109.984 108.800 -0.046 0.000 2.134 672 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.209 672 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.209 672 G C 0.693 175.580 174.900 -0.021 0.000 0.993 672 G CA 0.382 45.465 45.100 -0.029 0.000 0.669 672 G HN 0.481 nan 8.290 nan 0.000 0.519 673 S N -1.559 114.120 115.700 -0.034 0.000 2.524 673 S HA 0.607 5.077 4.470 -0.000 0.000 0.216 673 S C 0.543 175.127 174.600 -0.027 0.000 0.987 673 S CA 0.736 58.918 58.200 -0.029 0.000 0.909 673 S CB 0.616 63.794 63.200 -0.036 0.000 0.781 673 S HN 1.195 nan 8.310 nan 0.000 0.521 674 L N 2.232 123.431 121.223 -0.039 0.000 2.386 674 L HA 0.789 5.129 4.340 -0.000 0.000 0.271 674 L C -0.903 175.998 176.870 0.052 0.000 0.993 674 L CA -0.147 54.674 54.840 -0.031 0.000 0.819 674 L CB 2.115 44.075 42.059 -0.166 0.000 1.294 674 L HN 0.325 nan 8.230 nan 0.000 0.414 675 S N 3.089 118.879 115.700 0.150 0.000 2.550 675 S HA 0.823 5.293 4.470 -0.000 0.000 0.270 675 S C -3.030 171.661 174.600 0.152 0.000 1.145 675 S CA -1.284 57.030 58.200 0.189 0.000 0.852 675 S CB 1.369 64.627 63.200 0.096 0.000 1.119 675 S HN 0.455 nan 8.310 nan 0.000 0.465 676 P HA 0.174 nan 4.420 nan 0.000 0.265 676 P C -0.939 176.265 177.300 -0.161 0.000 1.187 676 P CA 0.232 63.050 63.100 -0.470 0.000 0.766 676 P CB 0.183 31.381 31.700 -0.838 0.000 0.820 677 D N 2.511 122.866 120.400 -0.075 0.000 2.352 677 D HA 0.055 4.695 4.640 -0.000 0.000 0.245 677 D C 0.645 177.066 176.300 0.202 0.000 1.224 677 D CA 0.060 54.108 54.000 0.081 0.000 0.879 677 D CB 0.074 40.919 40.800 0.074 0.000 1.057 677 D HN 0.244 nan 8.370 nan 0.000 0.491 678 L N 2.723 124.022 121.223 0.127 0.000 2.627 678 L HA 0.013 4.353 4.340 -0.000 0.000 0.233 678 L C 1.846 178.737 176.870 0.034 0.000 1.144 678 L CA 0.098 55.000 54.840 0.103 0.000 0.892 678 L CB -0.317 41.782 42.059 0.067 0.000 1.039 678 L HN 0.340 nan 8.230 nan 0.000 0.442 679 S N -1.730 113.989 115.700 0.032 0.000 2.593 679 S HA 0.048 4.518 4.470 -0.000 0.000 0.217 679 S C 1.627 176.216 174.600 -0.018 0.000 0.966 679 S CA -0.115 58.087 58.200 0.005 0.000 0.914 679 S CB 0.055 63.261 63.200 0.010 0.000 0.776 679 S HN 0.252 nan 8.310 nan 0.000 0.523 680 K N 1.741 122.121 120.400 -0.033 0.000 2.323 680 K HA 0.218 4.538 4.320 -0.000 0.000 0.197 680 K C 1.119 177.631 176.600 -0.145 0.000 1.043 680 K CA 0.487 56.721 56.287 -0.088 0.000 0.997 680 K CB -0.509 31.927 32.500 -0.108 0.000 0.807 680 K HN 0.546 nan 8.250 nan 0.000 0.497 681 V N 1.541 121.361 119.914 -0.157 0.000 2.788 681 V HA 0.032 4.152 4.120 -0.000 0.000 0.307 681 V C 0.236 176.272 176.094 -0.097 0.000 1.069 681 V CA -0.484 61.724 62.300 -0.154 0.000 1.173 681 V CB 0.124 31.875 31.823 -0.120 0.000 0.925 681 V HN 0.124 nan 8.190 nan 0.000 0.492 682 R N 3.703 124.148 120.500 -0.091 0.000 2.615 682 R HA 0.302 4.642 4.340 -0.000 0.000 0.270 682 R C 1.631 177.903 176.300 -0.047 0.000 1.081 682 R CA 0.138 56.200 56.100 -0.064 0.000 1.154 682 R CB 0.723 30.987 30.300 -0.060 0.000 1.063 682 R HN 0.927 nan 8.270 nan 0.000 0.519 683 S N 1.588 117.267 115.700 -0.036 0.000 2.383 683 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 683 S C 1.096 175.681 174.600 -0.024 0.000 1.030 683 S CA 1.770 59.954 58.200 -0.027 0.000 1.002 683 S CB -0.335 62.852 63.200 -0.021 0.000 0.829 683 S HN 0.703 nan 8.310 nan 0.000 0.467 684 N N 0.697 119.382 118.700 -0.026 0.000 2.542 684 N HA 0.033 4.773 4.740 -0.000 0.000 0.234 684 N C -0.549 174.947 175.510 -0.023 0.000 1.257 684 N CA -0.123 52.914 53.050 -0.021 0.000 0.883 684 N CB -0.970 37.506 38.487 -0.019 0.000 1.197 684 N HN 0.272 nan 8.380 nan 0.000 0.488 685 C N 1.259 120.543 119.300 -0.027 0.000 2.281 685 C HA 0.479 4.939 4.460 -0.000 0.000 0.323 685 C C -2.387 172.592 174.990 -0.019 0.000 1.270 685 C CA -2.208 56.793 59.018 -0.028 0.000 1.559 685 C CB -0.158 27.556 27.740 -0.043 0.000 2.239 685 C HN 0.333 nan 8.230 nan 0.000 0.488 686 P HA 0.010 nan 4.420 nan 0.000 0.255 686 P C 0.135 177.432 177.300 -0.004 0.000 1.173 686 P CA 0.702 63.799 63.100 -0.005 0.000 0.780 686 P CB 0.119 31.820 31.700 0.001 0.000 0.758 687 K N 2.945 123.343 120.400 -0.004 0.000 2.589 687 K HA -0.031 4.289 4.320 -0.000 0.000 0.192 687 K C 1.485 178.087 176.600 0.004 0.000 1.029 687 K CA 0.385 56.671 56.287 -0.002 0.000 1.031 687 K CB 0.107 32.605 32.500 -0.003 0.000 0.821 687 K HN 0.355 nan 8.250 nan 0.000 0.502 688 R N -0.237 120.267 120.500 0.007 0.000 2.210 688 R HA 0.049 4.389 4.340 -0.000 0.000 0.203 688 R C 1.950 178.261 176.300 0.018 0.000 1.010 688 R CA 0.485 56.593 56.100 0.013 0.000 1.008 688 R CB -0.080 30.229 30.300 0.015 0.000 0.923 688 R HN 0.177 nan 8.270 nan 0.000 0.469 689 M N 1.526 121.134 119.600 0.014 0.000 2.098 689 M HA -0.100 4.380 4.480 -0.000 0.000 0.262 689 M C 2.163 178.470 176.300 0.011 0.000 1.072 689 M CA 1.771 57.081 55.300 0.017 0.000 1.133 689 M CB -0.187 32.415 32.600 0.004 0.000 1.344 689 M HN -0.165 nan 8.290 nan 0.000 0.414 690 K N -0.512 119.889 120.400 0.001 0.000 2.103 690 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 690 K C 2.355 178.960 176.600 0.009 0.000 1.048 690 K CA 1.598 57.885 56.287 -0.000 0.000 0.930 690 K CB -0.298 32.199 32.500 -0.005 0.000 0.716 690 K HN 0.356 nan 8.250 nan 0.000 0.444 691 R N 0.565 121.072 120.500 0.011 0.000 2.083 691 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 691 R C 2.345 178.657 176.300 0.020 0.000 1.137 691 R CA 1.613 57.722 56.100 0.015 0.000 0.951 691 R CB -0.329 29.980 30.300 0.014 0.000 0.851 691 R HN 0.254 nan 8.270 nan 0.000 0.434 692 L N 0.931 122.170 121.223 0.027 0.000 2.056 692 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 692 L C 2.416 179.310 176.870 0.040 0.000 1.078 692 L CA 1.720 56.584 54.840 0.041 0.000 0.749 692 L CB -0.487 41.610 42.059 0.063 0.000 0.901 692 L HN 0.274 nan 8.230 nan 0.000 0.433 693 M N -0.833 118.781 119.600 0.024 0.000 2.065 693 M HA -0.238 4.242 4.480 -0.000 0.000 0.259 693 M C 2.150 178.447 176.300 -0.004 0.000 1.069 693 M CA 2.359 57.659 55.300 0.000 0.000 1.110 693 M CB -0.255 32.338 32.600 -0.011 0.000 1.328 693 M HN 0.334 nan 8.290 nan 0.000 0.405 694 A N -0.060 122.764 122.820 0.006 0.000 1.972 694 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 694 A C 1.894 179.488 177.584 0.017 0.000 1.169 694 A CA 1.697 53.739 52.037 0.009 0.000 0.635 694 A CB -0.735 18.274 19.000 0.015 0.000 0.810 694 A HN 0.622 nan 8.150 nan 0.000 0.446 695 E N -0.548 119.664 120.200 0.020 0.000 2.150 695 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 695 E C 2.003 178.620 176.600 0.029 0.000 0.985 695 E CA 1.243 57.657 56.400 0.024 0.000 0.814 695 E CB -0.406 29.306 29.700 0.020 0.000 0.752 695 E HN 0.679 nan 8.360 nan 0.000 0.466 696 C N 0.070 119.386 119.300 0.026 0.000 2.495 696 C HA 0.124 4.584 4.460 -0.000 0.000 0.275 696 C C 2.294 177.300 174.990 0.027 0.000 1.392 696 C CA -0.153 58.886 59.018 0.034 0.000 1.766 696 C CB -0.650 27.127 27.740 0.063 0.000 1.933 696 C HN 0.280 nan 8.230 nan 0.000 0.519 697 L N 0.730 121.938 121.223 -0.025 0.000 2.627 697 L HA 0.081 4.421 4.340 -0.000 0.000 0.232 697 L C 0.681 177.642 176.870 0.152 0.000 1.150 697 L CA 0.307 55.104 54.840 -0.071 0.000 0.917 697 L CB -0.453 41.520 42.059 -0.143 0.000 1.104 697 L HN 0.265 nan 8.230 nan 0.000 0.445 698 K N 1.291 121.780 120.400 0.149 0.000 2.484 698 K HA -0.038 4.282 4.320 -0.000 0.000 0.280 698 K C 0.941 177.641 176.600 0.166 0.000 1.013 698 K CA 0.202 56.566 56.287 0.129 0.000 1.029 698 K CB 0.992 33.542 32.500 0.085 0.000 0.902 698 K HN 0.182 nan 8.250 nan 0.000 0.481 699 K N 2.296 122.762 120.400 0.111 0.000 2.063 699 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 699 K C 0.194 176.807 176.600 0.022 0.000 1.048 699 K CA 1.425 57.749 56.287 0.061 0.000 0.928 699 K CB 0.021 32.541 32.500 0.035 0.000 0.713 699 K HN 0.408 nan 8.250 nan 0.000 0.442 700 K N 1.604 122.022 120.400 0.030 0.000 2.276 700 K HA 0.111 4.431 4.320 -0.000 0.000 0.285 700 K C 0.724 177.339 176.600 0.025 0.000 1.062 700 K CA -0.286 56.010 56.287 0.015 0.000 0.918 700 K CB 1.448 33.956 32.500 0.014 0.000 1.055 700 K HN 0.068 nan 8.250 nan 0.000 0.477 701 R N 2.568 123.074 120.500 0.011 0.000 2.112 701 R HA -0.228 4.112 4.340 -0.000 0.000 0.242 701 R C 0.353 176.670 176.300 0.029 0.000 1.137 701 R CA 2.163 58.275 56.100 0.021 0.000 0.944 701 R CB 0.012 30.315 30.300 0.006 0.000 0.857 701 R HN 0.605 nan 8.270 nan 0.000 0.435 702 D N 0.324 120.735 120.400 0.018 0.000 2.363 702 D HA -0.053 4.587 4.640 -0.000 0.000 0.220 702 D C 0.722 177.031 176.300 0.014 0.000 0.994 702 D CA 0.745 54.754 54.000 0.015 0.000 0.890 702 D CB 0.084 40.889 40.800 0.009 0.000 0.906 702 D HN 0.499 nan 8.370 nan 0.000 0.530 703 E N 0.212 120.424 120.200 0.020 0.000 2.445 703 E HA 0.077 4.427 4.350 -0.000 0.000 0.189 703 E C 0.191 176.805 176.600 0.023 0.000 1.069 703 E CA 0.013 56.425 56.400 0.020 0.000 0.871 703 E CB 0.461 30.175 29.700 0.023 0.000 0.991 703 E HN 0.155 nan 8.360 nan 0.000 0.481 704 R N 1.589 122.104 120.500 0.024 0.000 2.407 704 R HA 0.322 4.662 4.340 -0.000 0.000 0.303 704 R C -2.497 173.797 176.300 -0.010 0.000 0.981 704 R CA -1.948 54.163 56.100 0.017 0.000 0.905 704 R CB 0.745 31.068 30.300 0.038 0.000 1.099 704 R HN -0.109 nan 8.270 nan 0.000 0.459 705 P HA 0.050 nan 4.420 nan 0.000 0.279 705 P C -0.406 176.839 177.300 -0.091 0.000 1.239 705 P CA -0.466 62.607 63.100 -0.045 0.000 0.789 705 P CB 1.132 32.810 31.700 -0.037 0.000 0.933 706 S N 1.568 117.230 115.700 -0.063 0.000 2.587 706 S HA 0.116 4.586 4.470 -0.000 0.000 0.260 706 S C 0.877 175.438 174.600 -0.065 0.000 1.353 706 S CA -0.120 58.047 58.200 -0.054 0.000 0.995 706 S CB -0.092 63.095 63.200 -0.022 0.000 0.912 706 S HN 0.205 nan 8.310 nan 0.000 0.568 707 F N 1.717 121.681 119.950 0.024 0.000 2.234 707 F HA 0.158 4.688 4.527 0.004 0.000 0.299 707 F C -0.754 175.016 175.800 -0.049 0.000 1.087 707 F CA 0.415 58.394 58.000 -0.035 0.000 1.340 707 F CB -1.860 37.119 39.000 -0.034 0.000 1.031 707 F HN 0.477 nan 8.300 nan 0.000 0.500 708 P HA -0.187 nan 4.420 nan 0.000 0.215 708 P C 1.580 178.911 177.300 0.051 0.000 1.157 708 P CA 1.637 64.781 63.100 0.074 0.000 0.874 708 P CB -0.041 31.682 31.700 0.038 0.000 0.790 709 R N -0.416 120.103 120.500 0.030 0.000 2.073 709 R HA -0.053 4.287 4.340 -0.000 0.000 0.234 709 R C 2.375 178.689 176.300 0.023 0.000 1.134 709 R CA 1.297 57.406 56.100 0.016 0.000 0.952 709 R CB -1.650 28.649 30.300 -0.003 0.000 0.850 709 R HN 0.317 nan 8.270 nan 0.000 0.433 710 I N 0.952 121.528 120.570 0.010 0.000 2.264 710 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 710 I C 2.443 178.605 176.117 0.074 0.000 1.111 710 I CA 0.878 62.192 61.300 0.024 0.000 1.382 710 I CB -0.391 37.558 38.000 -0.085 0.000 1.060 710 I HN 0.050 nan 8.210 nan 0.000 0.418 711 L N 1.428 122.700 121.223 0.082 0.000 1.988 711 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 711 L C 2.670 179.575 176.870 0.058 0.000 1.071 711 L CA 2.159 57.041 54.840 0.071 0.000 0.744 711 L CB -0.931 41.163 42.059 0.059 0.000 0.893 711 L HN 0.174 nan 8.230 nan 0.000 0.433 712 A N -0.634 122.214 122.820 0.047 0.000 1.892 712 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 712 A C 2.128 179.735 177.584 0.039 0.000 1.188 712 A CA 1.931 53.990 52.037 0.037 0.000 0.631 712 A CB -0.716 18.302 19.000 0.029 0.000 0.822 712 A HN 0.578 nan 8.150 nan 0.000 0.447 713 E N 0.049 120.275 120.200 0.042 0.000 2.012 713 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 713 E C 2.060 178.691 176.600 0.052 0.000 1.007 713 E CA 1.526 57.952 56.400 0.044 0.000 0.816 713 E CB -0.606 29.122 29.700 0.047 0.000 0.762 713 E HN 0.733 nan 8.360 nan 0.000 0.451 714 I N 0.756 121.370 120.570 0.073 0.000 2.264 714 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 714 I C 2.498 178.650 176.117 0.057 0.000 1.111 714 I CA 1.204 62.552 61.300 0.079 0.000 1.382 714 I CB -0.293 37.781 38.000 0.123 0.000 1.060 714 I HN 0.095 nan 8.210 nan 0.000 0.418 715 E N 1.247 121.478 120.200 0.051 0.000 2.072 715 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 715 E C 2.039 178.656 176.600 0.029 0.000 0.985 715 E CA 1.317 57.739 56.400 0.038 0.000 0.801 715 E CB 0.070 29.791 29.700 0.035 0.000 0.750 715 E HN 0.412 nan 8.360 nan 0.000 0.452 716 E N -0.390 119.827 120.200 0.029 0.000 2.072 716 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 716 E C 1.880 178.493 176.600 0.021 0.000 0.985 716 E CA 1.172 57.586 56.400 0.022 0.000 0.801 716 E CB -0.172 29.541 29.700 0.021 0.000 0.750 716 E HN 0.340 nan 8.360 nan 0.000 0.452 717 L N -2.148 119.090 121.223 0.025 0.000 2.610 717 L HA 0.271 4.611 4.340 -0.000 0.000 0.232 717 L C 1.724 178.606 176.870 0.020 0.000 1.149 717 L CA 0.736 55.589 54.840 0.022 0.000 0.872 717 L CB 0.109 42.184 42.059 0.025 0.000 0.992 717 L HN -0.106 nan 8.230 nan 0.000 0.447 718 A N 0.336 123.168 122.820 0.021 0.000 1.924 718 A HA 0.081 4.401 4.320 -0.000 0.000 0.211 718 A C 2.376 179.966 177.584 0.010 0.000 1.198 718 A CA 0.403 52.450 52.037 0.017 0.000 0.657 718 A CB -0.259 18.753 19.000 0.021 0.000 0.852 718 A HN 0.364 nan 8.150 nan 0.000 0.454 719 R N 0.578 121.085 120.500 0.011 0.000 2.165 719 R HA -0.201 4.139 4.340 -0.000 0.000 0.254 719 R C 0.437 176.740 176.300 0.004 0.000 1.153 719 R CA 1.544 57.648 56.100 0.007 0.000 0.971 719 R CB -0.654 29.651 30.300 0.007 0.000 0.878 719 R HN 0.573 nan 8.270 nan 0.000 0.449 720 E N 0.000 120.203 120.200 0.005 0.000 2.725 720 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 720 E CA 0.000 56.402 56.400 0.003 0.000 0.976 720 E CB 0.000 29.702 29.700 0.003 0.000 0.812 720 E HN 0.000 nan 8.360 nan 0.000 0.440