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 2ouq_1_A DATA FIRST_RESID 447 DATA SEQUENCE HMSICTSEEW QGLMQFTLPV RLCKEIELFH FDIGPFENMW PGIFVYMVHR DATA SEQUENCE SCGTSCFELE KLCRFIMSVK KNYRRVPYHN WKHAVTVAHC MYAILQNNHT DATA SEQUENCE LFTDLERKGL LIACLCHDLD HRGFSNSYLQ KFDHPLAALY STSTMEQHHF DATA SEQUENCE SQTVSILQLE GHNIFSTLSS SEYEQVLEII RKAIIATDLA LYFGNRKQLE DATA SEQUENCE EMYQTGSLNL NNQSHRDRVI GLMMTACDLC SVTKLWPVTK LTANDIYAEF DATA SEQUENCE WAEGDEMKKL GIQPIPMMDR DKKDEVPQGQ LGFYNAVAIP CYTTLTQILP DATA SEQUENCE PTEPLLKACR DNLSQWEKVI RGEETA 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 447 H HA 0.000 nan 4.556 nan 0.000 0.296 447 H C 0.000 175.312 175.328 -0.027 0.000 0.993 447 H CA 0.000 56.040 56.048 -0.013 0.000 1.023 447 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 448 M N 2.576 122.394 119.600 0.364 0.000 2.245 448 M HA 0.380 4.859 4.480 -0.002 0.000 0.344 448 M C 0.305 176.624 176.300 0.032 0.000 1.170 448 M CA 0.211 55.571 55.300 0.101 0.000 1.135 448 M CB 0.404 33.025 32.600 0.035 0.000 1.574 448 M HN 0.358 nan 8.290 nan 0.000 0.452 449 S N 3.054 118.749 115.700 -0.007 0.000 2.614 449 S HA 0.676 5.145 4.470 -0.002 0.000 0.265 449 S C 0.179 174.762 174.600 -0.028 0.000 1.303 449 S CA -0.628 57.562 58.200 -0.016 0.000 1.000 449 S CB 0.801 63.988 63.200 -0.020 0.000 0.935 449 S HN 0.546 nan 8.310 nan 0.000 0.551 450 I N 0.996 121.559 120.570 -0.011 0.000 2.582 450 I HA 0.303 4.471 4.170 -0.002 0.000 0.292 450 I C 0.228 176.379 176.117 0.056 0.000 1.066 450 I CA -0.967 60.344 61.300 0.019 0.000 1.053 450 I CB 1.626 39.628 38.000 0.003 0.000 1.241 450 I HN 0.769 nan 8.210 nan 0.000 0.421 451 C N 2.544 121.905 119.300 0.102 0.000 2.727 451 C HA 0.471 4.930 4.460 -0.002 0.000 0.401 451 C C 1.211 176.295 174.990 0.157 0.000 1.294 451 C CA -0.415 58.663 59.018 0.099 0.000 2.134 451 C CB -0.065 27.741 27.740 0.111 0.000 2.724 451 C HN 0.907 nan 8.230 nan 0.000 0.677 452 T N 0.014 114.641 114.554 0.123 0.000 2.849 452 T HA 0.369 4.717 4.350 -0.002 0.000 0.284 452 T C 1.151 175.955 174.700 0.175 0.000 1.004 452 T CA 0.127 62.297 62.100 0.117 0.000 1.021 452 T CB 1.070 69.960 68.868 0.038 0.000 1.013 452 T HN 1.323 nan 8.240 nan 0.000 0.527 453 S N -0.258 115.508 115.700 0.110 0.000 2.399 453 S HA -0.172 4.297 4.470 -0.002 0.000 0.231 453 S C 1.778 176.123 174.600 -0.426 0.000 1.022 453 S CA 1.113 59.250 58.200 -0.104 0.000 0.983 453 S CB -0.733 62.447 63.200 -0.032 0.000 0.803 453 S HN 0.869 nan 8.310 nan 0.000 0.480 454 E N 1.302 121.384 120.200 -0.197 0.000 2.150 454 E HA -0.174 4.174 4.350 -0.002 0.000 0.193 454 E C 1.942 178.444 176.600 -0.164 0.000 0.985 454 E CA 1.129 57.415 56.400 -0.189 0.000 0.814 454 E CB -0.095 29.545 29.700 -0.100 0.000 0.752 454 E HN 0.760 nan 8.360 nan 0.000 0.466 455 E N 0.359 120.509 120.200 -0.084 0.000 2.015 455 E HA -0.162 4.187 4.350 -0.002 0.000 0.191 455 E C 2.071 178.691 176.600 0.034 0.000 0.991 455 E CA 1.463 57.852 56.400 -0.018 0.000 0.802 455 E CB -0.450 29.263 29.700 0.022 0.000 0.759 455 E HN 0.573 nan 8.360 nan 0.000 0.447 456 W N 1.277 122.563 121.300 -0.023 0.000 2.436 456 W HA -0.076 4.582 4.660 -0.002 0.000 0.284 456 W C 1.506 178.030 176.519 0.009 0.000 1.225 456 W CA 0.508 57.843 57.345 -0.017 0.000 1.271 456 W CB -0.581 28.856 29.460 -0.037 0.000 1.114 456 W HN 0.084 nan 8.180 nan 0.000 0.559 457 Q N 0.902 120.300 119.800 -0.670 0.000 2.084 457 Q HA -0.059 4.280 4.340 -0.002 0.000 0.202 457 Q C 2.772 178.648 176.000 -0.207 0.000 0.978 457 Q CA 2.163 57.576 55.803 -0.649 0.000 0.844 457 Q CB -0.652 27.595 28.738 -0.819 0.000 0.898 457 Q HN 0.437 nan 8.270 nan 0.000 0.426 458 G N 0.632 109.347 108.800 -0.141 0.000 2.408 458 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.217 458 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.217 458 G C 1.319 176.253 174.900 0.058 0.000 1.150 458 G CA 0.493 45.573 45.100 -0.033 0.000 0.776 458 G HN 0.263 nan 8.290 nan 0.000 0.542 459 L N 0.480 121.751 121.223 0.080 0.000 2.046 459 L HA 0.115 4.454 4.340 -0.002 0.000 0.208 459 L C 2.761 179.745 176.870 0.189 0.000 1.077 459 L CA 1.553 56.474 54.840 0.134 0.000 0.747 459 L CB -0.420 41.719 42.059 0.134 0.000 0.896 459 L HN 0.217 nan 8.230 nan 0.000 0.432 460 M N -1.160 118.547 119.600 0.178 0.000 2.267 460 M HA -0.250 4.229 4.480 -0.002 0.000 0.263 460 M C 1.726 178.126 176.300 0.167 0.000 1.063 460 M CA 1.632 57.045 55.300 0.190 0.000 1.090 460 M CB -0.189 32.525 32.600 0.191 0.000 1.392 460 M HN 0.426 nan 8.290 nan 0.000 0.422 461 Q N -0.972 118.910 119.800 0.138 0.000 2.360 461 Q HA 0.091 4.430 4.340 -0.002 0.000 0.202 461 Q C 0.074 176.153 176.000 0.131 0.000 0.915 461 Q CA -0.222 55.645 55.803 0.107 0.000 0.943 461 Q CB 0.044 28.816 28.738 0.055 0.000 1.064 461 Q HN 0.343 nan 8.270 nan 0.000 0.511 462 F N 1.841 121.820 119.950 0.049 0.000 2.471 462 F HA 0.099 4.625 4.527 -0.002 0.000 0.353 462 F C -0.175 175.654 175.800 0.049 0.000 1.113 462 F CA 0.493 58.519 58.000 0.044 0.000 1.262 462 F CB 0.937 39.970 39.000 0.055 0.000 1.146 462 F HN -0.285 nan 8.300 nan 0.000 0.578 463 T N 7.590 121.616 114.554 -0.879 0.000 2.879 463 T HA 0.320 4.668 4.350 -0.002 0.000 0.290 463 T C -1.016 173.125 174.700 -0.932 0.000 0.993 463 T CA -0.572 61.185 62.100 -0.571 0.000 0.975 463 T CB 1.369 70.059 68.868 -0.298 0.000 0.981 463 T HN 0.588 nan 8.240 nan 0.000 0.439 464 L N 5.532 126.501 121.223 -0.423 0.000 2.410 464 L HA 0.371 4.710 4.340 -0.002 0.000 0.273 464 L C -2.208 174.487 176.870 -0.291 0.000 1.144 464 L CA -1.416 53.241 54.840 -0.305 0.000 0.863 464 L CB -0.041 41.824 42.059 -0.323 0.000 1.140 464 L HN 0.377 nan 8.230 nan 0.000 0.463 465 P HA -0.034 nan 4.420 nan 0.000 0.264 465 P C 0.995 178.191 177.300 -0.174 0.000 1.183 465 P CA -0.066 62.924 63.100 -0.184 0.000 0.763 465 P CB 0.532 32.149 31.700 -0.139 0.000 0.807 466 V N 3.539 123.379 119.914 -0.123 0.000 2.317 466 V HA -0.360 3.759 4.120 -0.002 0.000 0.251 466 V C 2.041 178.074 176.094 -0.101 0.000 1.065 466 V CA 2.182 64.423 62.300 -0.098 0.000 1.049 466 V CB -1.495 30.292 31.823 -0.060 0.000 0.651 466 V HN 0.574 nan 8.190 nan 0.000 0.450 467 R N 1.140 121.589 120.500 -0.087 0.000 2.105 467 R HA -0.043 4.296 4.340 -0.002 0.000 0.239 467 R C 2.260 178.490 176.300 -0.116 0.000 1.135 467 R CA 2.117 58.176 56.100 -0.068 0.000 0.967 467 R CB -0.966 29.318 30.300 -0.028 0.000 0.861 467 R HN 0.497 nan 8.270 nan 0.000 0.442 468 L N 0.648 121.752 121.223 -0.198 0.000 2.201 468 L HA -0.122 4.217 4.340 -0.002 0.000 0.212 468 L C 2.523 179.162 176.870 -0.385 0.000 1.105 468 L CA 0.679 55.328 54.840 -0.318 0.000 0.775 468 L CB -0.493 41.311 42.059 -0.425 0.000 0.913 468 L HN 0.382 nan 8.230 nan 0.000 0.440 469 C N -0.017 119.091 119.300 -0.319 0.000 2.403 469 C HA -0.222 4.237 4.460 -0.002 0.000 0.277 469 C C 2.893 177.794 174.990 -0.150 0.000 1.248 469 C CA 1.083 59.942 59.018 -0.265 0.000 1.762 469 C CB -0.705 26.964 27.740 -0.118 0.000 2.014 469 C HN 0.462 nan 8.230 nan 0.000 0.486 470 K N 0.664 120.987 120.400 -0.127 0.000 2.007 470 K HA -0.112 4.207 4.320 -0.002 0.000 0.206 470 K C 2.131 178.659 176.600 -0.121 0.000 1.047 470 K CA 1.172 57.412 56.287 -0.079 0.000 0.937 470 K CB -0.131 32.344 32.500 -0.040 0.000 0.718 470 K HN 0.416 nan 8.250 nan 0.000 0.438 471 E N 0.789 120.884 120.200 -0.175 0.000 2.153 471 E HA -0.198 4.150 4.350 -0.002 0.000 0.194 471 E C 2.016 178.268 176.600 -0.580 0.000 0.988 471 E CA 0.852 57.124 56.400 -0.212 0.000 0.811 471 E CB -0.153 29.531 29.700 -0.027 0.000 0.746 471 E HN 0.441 nan 8.360 nan 0.000 0.466 472 I N 1.446 121.501 120.570 -0.858 0.000 2.567 472 I HA -0.217 3.951 4.170 -0.002 0.000 0.257 472 I C 1.730 177.765 176.117 -0.137 0.000 1.184 472 I CA 1.055 61.784 61.300 -0.952 0.000 1.451 472 I CB 0.158 37.742 38.000 -0.693 0.000 1.089 472 I HN -0.066 nan 8.210 nan 0.000 0.441 473 E N 0.783 120.938 120.200 -0.075 0.000 2.274 473 E HA 0.015 4.364 4.350 -0.002 0.000 0.194 473 E C 0.752 177.264 176.600 -0.147 0.000 0.996 473 E CA 0.373 56.761 56.400 -0.021 0.000 0.840 473 E CB -0.087 29.587 29.700 -0.044 0.000 0.772 473 E HN 0.474 nan 8.360 nan 0.000 0.491 474 L N 0.515 121.670 121.223 -0.114 0.000 2.371 474 L HA 0.185 4.523 4.340 -0.002 0.000 0.272 474 L C 1.355 178.196 176.870 -0.049 0.000 1.124 474 L CA -0.512 54.251 54.840 -0.129 0.000 0.816 474 L CB 0.286 42.247 42.059 -0.164 0.000 1.129 474 L HN -0.105 nan 8.230 nan 0.000 0.448 475 F N 0.912 120.907 119.950 0.074 0.000 2.134 475 F HA -0.227 4.299 4.527 -0.002 0.000 0.299 475 F C 2.581 178.492 175.800 0.185 0.000 1.097 475 F CA 1.438 59.515 58.000 0.128 0.000 1.264 475 F CB -0.329 38.723 39.000 0.087 0.000 1.001 475 F HN 0.675 nan 8.300 nan 0.000 0.479 476 H N -0.948 118.353 119.070 0.385 0.000 2.559 476 H HA -0.116 4.439 4.556 -0.002 0.000 0.273 476 H C 0.674 176.148 175.328 0.244 0.000 1.000 476 H CA -0.106 56.099 56.048 0.261 0.000 1.195 476 H CB -1.217 28.657 29.762 0.186 0.000 1.368 476 H HN 0.204 nan 8.280 nan 0.000 0.592 477 F N 3.665 123.465 119.950 -0.251 0.000 2.623 477 F HA -0.008 4.517 4.527 -0.002 0.000 0.386 477 F C 0.037 175.759 175.800 -0.130 0.000 1.068 477 F CA -0.093 57.776 58.000 -0.218 0.000 1.265 477 F CB 0.350 39.143 39.000 -0.344 0.000 1.026 477 F HN 0.141 nan 8.300 nan 0.000 0.568 478 D N 6.487 126.472 120.400 -0.692 0.000 2.381 478 D HA 0.166 4.804 4.640 -0.002 0.000 0.235 478 D C 0.949 176.780 176.300 -0.781 0.000 1.068 478 D CA -0.460 53.219 54.000 -0.536 0.000 0.832 478 D CB 0.532 41.181 40.800 -0.252 0.000 1.101 478 D HN 0.537 nan 8.370 nan 0.000 0.515 479 I N 1.345 121.573 120.570 -0.570 0.000 3.111 479 I HA 0.195 4.364 4.170 -0.002 0.000 0.272 479 I C 1.792 178.013 176.117 0.173 0.000 1.268 479 I CA 0.226 61.405 61.300 -0.203 0.000 1.467 479 I CB -0.193 37.623 38.000 -0.308 0.000 1.087 479 I HN 0.379 nan 8.210 nan 0.000 0.467 480 G N 3.472 112.247 108.800 -0.042 0.000 2.649 480 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.220 480 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.220 480 G C -0.234 174.659 174.900 -0.011 0.000 1.189 480 G CA 1.387 46.527 45.100 0.067 0.000 0.777 480 G HN 0.507 nan 8.290 nan 0.000 0.602 481 P HA 0.125 nan 4.420 nan 0.000 0.252 481 P C -0.359 176.451 177.300 -0.816 0.000 1.265 481 P CA 0.356 63.069 63.100 -0.644 0.000 0.775 481 P CB -0.325 30.887 31.700 -0.813 0.000 1.128 482 F N -0.758 119.223 119.950 0.052 0.000 2.818 482 F HA 0.320 4.845 4.527 -0.002 0.000 0.369 482 F C 1.816 177.364 175.800 -0.420 0.000 1.327 482 F CA -0.618 57.361 58.000 -0.035 0.000 1.211 482 F CB 0.099 39.172 39.000 0.121 0.000 1.036 482 F HN -0.146 nan 8.300 nan 0.000 0.510 483 E N 1.944 121.717 120.200 -0.713 0.000 2.114 483 E HA -0.334 4.014 4.350 -0.002 0.000 0.199 483 E C 1.854 177.825 176.600 -1.049 0.000 1.008 483 E CA 2.540 57.894 56.400 -1.743 0.000 0.810 483 E CB -0.019 28.962 29.700 -1.198 0.000 0.739 483 E HN 0.719 nan 8.360 nan 0.000 0.456 484 N N -0.596 117.832 118.700 -0.455 0.000 2.381 484 N HA -0.167 4.572 4.740 -0.002 0.000 0.182 484 N C 1.595 177.020 175.510 -0.143 0.000 1.025 484 N CA 1.498 54.418 53.050 -0.215 0.000 0.888 484 N CB -0.134 38.303 38.487 -0.083 0.000 0.965 484 N HN 0.251 nan 8.380 nan 0.000 0.438 485 M N -1.461 118.067 119.600 -0.120 0.000 2.502 485 M HA 0.139 4.617 4.480 -0.002 0.000 0.243 485 M C 0.662 176.940 176.300 -0.037 0.000 1.130 485 M CA -0.090 55.151 55.300 -0.099 0.000 1.055 485 M CB 0.007 32.708 32.600 0.169 0.000 1.457 485 M HN 0.155 nan 8.290 nan 0.000 0.488 486 W N 1.393 122.681 121.300 -0.020 0.000 2.318 486 W HA -0.100 4.559 4.660 -0.002 0.000 0.313 486 W C -0.676 175.852 176.519 0.015 0.000 1.221 486 W CA 1.335 58.662 57.345 -0.030 0.000 1.266 486 W CB -2.601 26.815 29.460 -0.073 0.000 1.150 486 W HN 0.181 nan 8.180 nan 0.000 0.496 487 P HA -0.100 nan 4.420 nan 0.000 0.216 487 P C 1.922 179.257 177.300 0.058 0.000 1.153 487 P CA 2.872 66.163 63.100 0.318 0.000 0.848 487 P CB -0.504 31.322 31.700 0.210 0.000 0.787 488 G N -0.481 108.099 108.800 -0.368 0.000 2.432 488 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.219 488 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.219 488 G C 1.523 176.322 174.900 -0.168 0.000 1.135 488 G CA 0.410 45.104 45.100 -0.677 0.000 0.767 488 G HN 0.234 nan 8.290 nan 0.000 0.550 489 I N -0.551 119.971 120.570 -0.081 0.000 2.315 489 I HA -0.076 4.092 4.170 -0.002 0.000 0.248 489 I C 2.350 178.521 176.117 0.090 0.000 1.117 489 I CA 0.706 62.040 61.300 0.057 0.000 1.404 489 I CB -0.175 37.884 38.000 0.099 0.000 1.071 489 I HN 0.177 nan 8.210 nan 0.000 0.419 490 F N 1.130 121.069 119.950 -0.018 0.000 2.146 490 F HA -0.167 4.359 4.527 -0.002 0.000 0.298 490 F C 2.324 178.109 175.800 -0.024 0.000 1.096 490 F CA 1.395 59.383 58.000 -0.019 0.000 1.275 490 F CB -0.362 38.651 39.000 0.022 0.000 1.008 490 F HN -0.242 nan 8.300 nan 0.000 0.480 491 V N -0.213 119.697 119.914 -0.007 0.000 2.287 491 V HA -0.349 3.770 4.120 -0.002 0.000 0.248 491 V C 2.134 178.009 176.094 -0.365 0.000 1.053 491 V CA 2.314 64.484 62.300 -0.215 0.000 1.027 491 V CB -1.194 30.569 31.823 -0.100 0.000 0.646 491 V HN 0.551 nan 8.190 nan 0.000 0.447 492 Y N 0.253 120.405 120.300 -0.247 0.000 2.128 492 Y HA -0.292 4.257 4.550 -0.002 0.000 0.284 492 Y C 2.504 178.241 175.900 -0.272 0.000 1.154 492 Y CA 2.117 60.106 58.100 -0.185 0.000 1.149 492 Y CB -0.233 38.175 38.460 -0.088 0.000 0.976 492 Y HN 0.158 nan 8.280 nan 0.000 0.505 493 M N -1.257 118.142 119.600 -0.335 0.000 2.117 493 M HA -0.226 4.252 4.480 -0.002 0.000 0.262 493 M C 2.014 178.100 176.300 -0.356 0.000 1.065 493 M CA 1.563 56.458 55.300 -0.675 0.000 1.114 493 M CB -0.604 31.514 32.600 -0.803 0.000 1.361 493 M HN 0.184 nan 8.290 nan 0.000 0.408 494 V N -0.044 119.627 119.914 -0.406 0.000 2.255 494 V HA -0.316 3.803 4.120 -0.002 0.000 0.247 494 V C 2.089 178.187 176.094 0.006 0.000 1.051 494 V CA 2.068 64.249 62.300 -0.199 0.000 1.018 494 V CB -1.095 30.599 31.823 -0.214 0.000 0.641 494 V HN 0.497 nan 8.190 nan 0.000 0.445 495 H N -0.662 118.317 119.070 -0.152 0.000 2.352 495 H HA -0.120 4.435 4.556 -0.002 0.000 0.299 495 H C 2.656 177.881 175.328 -0.173 0.000 1.097 495 H CA 1.207 57.172 56.048 -0.138 0.000 1.311 495 H CB 0.074 29.757 29.762 -0.131 0.000 1.377 495 H HN 0.208 nan 8.280 nan 0.000 0.504 496 R N 0.190 120.603 120.500 -0.144 0.000 2.075 496 R HA -0.084 4.255 4.340 -0.002 0.000 0.232 496 R C 2.601 178.904 176.300 0.005 0.000 1.126 496 R CA 0.985 57.001 56.100 -0.141 0.000 0.963 496 R CB -0.531 29.627 30.300 -0.237 0.000 0.858 496 R HN 0.204 nan 8.270 nan 0.000 0.435 497 S N -0.432 115.334 115.700 0.110 0.000 2.377 497 S HA -0.073 4.396 4.470 -0.002 0.000 0.223 497 S C 1.857 176.533 174.600 0.126 0.000 1.030 497 S CA 1.001 59.290 58.200 0.148 0.000 0.970 497 S CB 0.062 63.377 63.200 0.192 0.000 0.830 497 S HN 0.461 nan 8.310 nan 0.000 0.473 498 C N 1.067 120.401 119.300 0.055 0.000 3.065 498 C HA 0.655 5.114 4.460 -0.002 0.000 0.285 498 C C 1.124 176.080 174.990 -0.056 0.000 1.257 498 C CA -0.313 58.701 59.018 -0.006 0.000 1.691 498 C CB -0.890 26.809 27.740 -0.068 0.000 2.089 498 C HN 0.811 nan 8.230 nan 0.000 0.630 499 G N 0.523 109.295 108.800 -0.048 0.000 2.784 499 G HA2 -0.093 3.865 3.960 -0.002 0.000 0.686 499 G HA3 -0.093 3.865 3.960 -0.002 0.000 0.686 499 G C 0.178 174.965 174.900 -0.189 0.000 1.156 499 G CA -0.142 44.897 45.100 -0.102 0.000 0.757 499 G HN 0.083 nan 8.290 nan 0.000 0.642 500 T N 1.011 115.383 114.554 -0.303 0.000 2.849 500 T HA -0.032 4.316 4.350 -0.002 0.000 0.270 500 T C 2.339 176.805 174.700 -0.390 0.000 1.066 500 T CA 2.098 63.822 62.100 -0.626 0.000 1.130 500 T CB -0.079 68.510 68.868 -0.465 0.000 0.864 500 T HN 0.619 nan 8.240 nan 0.000 0.481 501 S N -0.407 115.167 115.700 -0.209 0.000 2.557 501 S HA 0.082 4.551 4.470 -0.002 0.000 0.223 501 S C 2.006 176.534 174.600 -0.121 0.000 0.969 501 S CA -0.374 57.752 58.200 -0.123 0.000 0.927 501 S CB -0.275 62.874 63.200 -0.086 0.000 0.806 501 S HN 0.677 nan 8.310 nan 0.000 0.489 502 C N 1.411 120.594 119.300 -0.195 0.000 2.398 502 C HA 0.004 4.463 4.460 -0.002 0.000 0.276 502 C C 0.409 175.153 174.990 -0.409 0.000 1.222 502 C CA 0.876 59.680 59.018 -0.356 0.000 1.746 502 C CB -0.918 26.498 27.740 -0.540 0.000 2.039 502 C HN 0.378 nan 8.230 nan 0.000 0.470 503 F N 0.833 120.779 119.950 -0.006 0.000 2.538 503 F HA 0.469 4.995 4.527 -0.002 0.000 0.325 503 F C 0.172 175.968 175.800 -0.007 0.000 1.066 503 F CA -1.085 56.900 58.000 -0.026 0.000 0.946 503 F CB 0.658 39.629 39.000 -0.048 0.000 1.199 503 F HN 0.141 nan 8.300 nan 0.000 0.473 504 E N 2.467 122.784 120.200 0.195 0.000 2.324 504 E HA 0.061 4.409 4.350 -0.002 0.000 0.271 504 E C 0.770 177.441 176.600 0.117 0.000 1.028 504 E CA -0.243 56.221 56.400 0.106 0.000 0.890 504 E CB 1.032 30.765 29.700 0.056 0.000 1.004 504 E HN 0.536 nan 8.360 nan 0.000 0.431 505 L N 4.233 125.536 121.223 0.134 0.000 2.013 505 L HA -0.281 4.058 4.340 -0.002 0.000 0.212 505 L C 1.682 178.626 176.870 0.124 0.000 1.073 505 L CA 2.083 57.025 54.840 0.171 0.000 0.753 505 L CB -0.296 41.876 42.059 0.188 0.000 0.890 505 L HN 0.512 nan 8.230 nan 0.000 0.432 506 E N -0.104 120.146 120.200 0.082 0.000 2.033 506 E HA -0.246 4.102 4.350 -0.002 0.000 0.199 506 E C 2.172 178.629 176.600 -0.239 0.000 1.011 506 E CA 1.884 58.264 56.400 -0.033 0.000 0.815 506 E CB -0.302 29.340 29.700 -0.097 0.000 0.755 506 E HN 0.460 nan 8.360 nan 0.000 0.451 507 K N 0.016 120.301 120.400 -0.191 0.000 2.063 507 K HA -0.156 4.163 4.320 -0.002 0.000 0.208 507 K C 2.155 178.633 176.600 -0.203 0.000 1.048 507 K CA 1.124 57.270 56.287 -0.235 0.000 0.928 507 K CB -0.321 32.088 32.500 -0.151 0.000 0.713 507 K HN 0.041 nan 8.250 nan 0.000 0.442 508 L N 1.238 122.392 121.223 -0.116 0.000 2.046 508 L HA -0.201 4.137 4.340 -0.002 0.000 0.208 508 L C 2.101 178.991 176.870 0.033 0.000 1.077 508 L CA 1.743 56.532 54.840 -0.085 0.000 0.747 508 L CB -0.542 41.522 42.059 0.007 0.000 0.896 508 L HN 0.202 nan 8.230 nan 0.000 0.432 509 C N -0.363 118.967 119.300 0.050 0.000 2.425 509 C HA -0.098 4.361 4.460 -0.002 0.000 0.277 509 C C 2.762 177.770 174.990 0.030 0.000 1.280 509 C CA 0.756 59.846 59.018 0.120 0.000 1.744 509 C CB -1.102 26.799 27.740 0.269 0.000 1.989 509 C HN 0.508 nan 8.230 nan 0.000 0.491 510 R N -0.311 120.053 120.500 -0.226 0.000 2.075 510 R HA -0.094 4.244 4.340 -0.002 0.000 0.232 510 R C 2.111 178.136 176.300 -0.458 0.000 1.126 510 R CA 1.447 57.246 56.100 -0.502 0.000 0.963 510 R CB -0.615 29.059 30.300 -1.042 0.000 0.858 510 R HN 0.554 nan 8.270 nan 0.000 0.435 511 F N 1.815 121.486 119.950 -0.465 0.000 2.069 511 F HA -0.180 4.346 4.527 -0.002 0.000 0.298 511 F C 2.048 177.788 175.800 -0.100 0.000 1.113 511 F CA 1.428 59.289 58.000 -0.232 0.000 1.214 511 F CB -0.209 38.657 39.000 -0.224 0.000 0.978 511 F HN -0.138 nan 8.300 nan 0.000 0.474 512 I N -0.329 120.253 120.570 0.021 0.000 2.142 512 I HA -0.353 3.816 4.170 -0.002 0.000 0.240 512 I C 2.308 178.325 176.117 -0.166 0.000 1.078 512 I CA 1.197 62.489 61.300 -0.013 0.000 1.343 512 I CB -0.478 37.637 38.000 0.192 0.000 1.046 512 I HN 0.173 nan 8.210 nan 0.000 0.405 513 M N -0.162 119.369 119.600 -0.116 0.000 2.296 513 M HA -0.125 4.354 4.480 -0.002 0.000 0.265 513 M C 2.451 178.629 176.300 -0.203 0.000 1.064 513 M CA 1.450 56.649 55.300 -0.168 0.000 1.109 513 M CB -1.343 31.241 32.600 -0.026 0.000 1.396 513 M HN 0.114 nan 8.290 nan 0.000 0.430 514 S N 0.197 115.804 115.700 -0.155 0.000 2.377 514 S HA -0.036 4.433 4.470 -0.002 0.000 0.223 514 S C 2.160 176.629 174.600 -0.218 0.000 1.030 514 S CA 0.747 58.881 58.200 -0.109 0.000 0.970 514 S CB -0.109 63.134 63.200 0.070 0.000 0.830 514 S HN 0.245 nan 8.310 nan 0.000 0.473 515 V N 2.440 122.150 119.914 -0.340 0.000 2.287 515 V HA -0.233 3.886 4.120 -0.002 0.000 0.248 515 V C 2.426 178.440 176.094 -0.132 0.000 1.053 515 V CA 1.975 64.108 62.300 -0.279 0.000 1.027 515 V CB -0.555 31.069 31.823 -0.331 0.000 0.646 515 V HN 0.472 nan 8.190 nan 0.000 0.447 516 K N 0.476 120.595 120.400 -0.469 0.000 2.063 516 K HA -0.271 4.048 4.320 -0.002 0.000 0.208 516 K C 2.229 178.599 176.600 -0.383 0.000 1.048 516 K CA 2.085 57.833 56.287 -0.899 0.000 0.928 516 K CB -0.217 31.266 32.500 -1.694 0.000 0.713 516 K HN 0.360 nan 8.250 nan 0.000 0.442 517 K N 0.194 120.423 120.400 -0.285 0.000 2.442 517 K HA -0.035 4.283 4.320 -0.002 0.000 0.198 517 K C 0.965 177.517 176.600 -0.081 0.000 1.042 517 K CA 0.900 57.095 56.287 -0.154 0.000 0.958 517 K CB 0.150 32.579 32.500 -0.117 0.000 0.766 517 K HN 0.226 nan 8.250 nan 0.000 0.474 518 N N -0.257 118.393 118.700 -0.084 0.000 2.230 518 N HA -0.010 4.729 4.740 -0.002 0.000 0.202 518 N C -0.909 174.530 175.510 -0.119 0.000 1.119 518 N CA 0.139 53.131 53.050 -0.096 0.000 0.851 518 N CB 0.473 38.869 38.487 -0.152 0.000 0.990 518 N HN 0.082 nan 8.380 nan 0.000 0.497 519 Y N 1.334 121.618 120.300 -0.027 0.000 2.323 519 Y HA 0.287 4.835 4.550 -0.002 0.000 0.331 519 Y C 0.904 176.830 175.900 0.044 0.000 1.092 519 Y CA -0.481 57.643 58.100 0.041 0.000 1.150 519 Y CB 1.013 39.540 38.460 0.112 0.000 1.200 519 Y HN -0.290 nan 8.280 nan 0.000 0.472 520 R N 1.971 122.587 120.500 0.193 0.000 2.543 520 R HA 0.396 4.734 4.340 -0.002 0.000 0.268 520 R C -0.189 176.198 176.300 0.145 0.000 1.067 520 R CA -0.974 55.210 56.100 0.139 0.000 1.142 520 R CB 0.679 31.052 30.300 0.122 0.000 1.110 520 R HN 0.615 nan 8.270 nan 0.000 0.549 521 R N 1.424 121.985 120.500 0.102 0.000 4.556 521 R HA 0.078 4.417 4.340 -0.002 0.000 0.197 521 R C 0.049 176.391 176.300 0.071 0.000 1.791 521 R CA -0.188 55.963 56.100 0.086 0.000 1.526 521 R CB -0.490 29.848 30.300 0.063 0.000 1.410 521 R HN 0.322 nan 8.270 nan 0.000 0.826 522 V N -2.116 117.844 119.914 0.076 0.000 2.973 522 V HA 0.360 4.479 4.120 -0.002 0.000 0.314 522 V C -1.856 174.245 176.094 0.011 0.000 1.066 522 V CA -2.076 60.251 62.300 0.045 0.000 1.021 522 V CB 1.509 33.372 31.823 0.067 0.000 1.076 522 V HN 0.121 nan 8.190 nan 0.000 0.462 523 P HA -0.044 nan 4.420 nan 0.000 0.218 523 P C 0.577 177.848 177.300 -0.048 0.000 1.149 523 P CA 1.557 64.635 63.100 -0.037 0.000 0.817 523 P CB 0.060 31.720 31.700 -0.066 0.000 0.785 524 Y N -2.037 118.091 120.300 -0.286 0.000 2.846 524 Y HA 0.212 4.761 4.550 -0.002 0.000 0.258 524 Y C 0.595 176.175 175.900 -0.533 0.000 1.077 524 Y CA 0.175 57.993 58.100 -0.470 0.000 1.270 524 Y CB -0.345 37.677 38.460 -0.731 0.000 1.476 524 Y HN -0.155 nan 8.280 nan 0.000 0.460 525 H N 2.304 121.073 119.070 -0.502 0.000 3.220 525 H HA 0.215 4.770 4.556 -0.002 0.000 0.225 525 H C -0.636 174.607 175.328 -0.142 0.000 1.869 525 H CA 0.004 55.729 56.048 -0.538 0.000 1.428 525 H CB -0.943 28.350 29.762 -0.782 0.000 1.792 525 H HN 0.391 nan 8.280 nan 0.000 0.595 526 N N -1.413 117.223 118.700 -0.107 0.000 3.002 526 N HA -0.001 4.738 4.740 -0.002 0.000 0.331 526 N C 0.907 176.270 175.510 -0.244 0.000 1.384 526 N CA -1.152 51.922 53.050 0.040 0.000 0.780 526 N CB 0.233 38.739 38.487 0.032 0.000 1.492 526 N HN 0.373 nan 8.380 nan 0.000 0.608 527 W N 0.311 121.384 121.300 -0.380 0.000 2.342 527 W HA -0.168 4.490 4.660 -0.002 0.000 0.297 527 W C 1.385 177.606 176.519 -0.497 0.000 1.213 527 W CA 1.618 58.625 57.345 -0.564 0.000 1.251 527 W CB 0.043 29.412 29.460 -0.151 0.000 1.136 527 W HN 0.687 nan 8.180 nan 0.000 0.526 528 K N -0.230 119.903 120.400 -0.446 0.000 2.063 528 K HA -0.330 3.989 4.320 -0.002 0.000 0.208 528 K C 2.113 178.240 176.600 -0.787 0.000 1.048 528 K CA 2.150 57.898 56.287 -0.898 0.000 0.928 528 K CB -0.742 31.450 32.500 -0.513 0.000 0.713 528 K HN 0.177 nan 8.250 nan 0.000 0.442 529 H N 0.133 118.807 119.070 -0.660 0.000 2.353 529 H HA 0.003 4.558 4.556 -0.002 0.000 0.300 529 H C 1.652 176.680 175.328 -0.499 0.000 1.090 529 H CA 1.974 57.668 56.048 -0.589 0.000 1.327 529 H CB -0.331 28.993 29.762 -0.729 0.000 1.383 529 H HN 0.314 nan 8.280 nan 0.000 0.508 530 A N 0.106 122.486 122.820 -0.733 0.000 1.892 530 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 530 A C 2.711 179.905 177.584 -0.649 0.000 1.188 530 A CA 2.157 53.779 52.037 -0.692 0.000 0.631 530 A CB -1.077 17.346 19.000 -0.962 0.000 0.822 530 A HN 0.347 nan 8.150 nan 0.000 0.447 531 V N -0.591 118.783 119.914 -0.900 0.000 2.453 531 V HA -0.182 3.937 4.120 -0.002 0.000 0.247 531 V C 2.681 178.502 176.094 -0.455 0.000 1.048 531 V CA 2.284 64.139 62.300 -0.740 0.000 1.049 531 V CB -1.172 30.024 31.823 -1.045 0.000 0.672 531 V HN 0.605 nan 8.190 nan 0.000 0.457 532 T N 0.255 114.498 114.554 -0.518 0.000 2.708 532 T HA -0.167 4.182 4.350 -0.002 0.000 0.266 532 T C 1.958 176.568 174.700 -0.150 0.000 1.037 532 T CA 1.767 63.689 62.100 -0.296 0.000 1.146 532 T CB -0.191 68.501 68.868 -0.292 0.000 0.865 532 T HN 0.303 nan 8.240 nan 0.000 0.435 533 V N 1.596 121.346 119.914 -0.274 0.000 2.427 533 V HA -0.122 3.997 4.120 -0.002 0.000 0.248 533 V C 2.847 178.877 176.094 -0.105 0.000 1.051 533 V CA 1.572 63.737 62.300 -0.226 0.000 1.048 533 V CB -1.169 30.396 31.823 -0.430 0.000 0.666 533 V HN 0.512 nan 8.190 nan 0.000 0.456 534 A N -0.542 122.233 122.820 -0.074 0.000 1.933 534 A HA -0.278 4.041 4.320 -0.002 0.000 0.218 534 A C 2.270 179.927 177.584 0.123 0.000 1.175 534 A CA 1.883 53.968 52.037 0.082 0.000 0.628 534 A CB -0.869 18.261 19.000 0.215 0.000 0.814 534 A HN 0.719 nan 8.150 nan 0.000 0.444 535 H N -0.903 118.192 119.070 0.043 0.000 2.389 535 H HA -0.162 4.392 4.556 -0.002 0.000 0.299 535 H C 2.217 177.634 175.328 0.149 0.000 1.081 535 H CA 1.893 58.006 56.048 0.108 0.000 1.345 535 H CB -0.465 29.355 29.762 0.097 0.000 1.393 535 H HN 0.486 nan 8.280 nan 0.000 0.520 536 C N 0.890 120.169 119.300 -0.036 0.000 2.429 536 C HA -0.152 4.307 4.460 -0.002 0.000 0.277 536 C C 2.961 177.933 174.990 -0.030 0.000 1.262 536 C CA 1.303 60.311 59.018 -0.017 0.000 1.733 536 C CB -1.138 26.664 27.740 0.103 0.000 2.010 536 C HN 0.669 nan 8.230 nan 0.000 0.483 537 M N -0.212 119.376 119.600 -0.020 0.000 2.117 537 M HA -0.103 4.376 4.480 -0.002 0.000 0.262 537 M C 1.918 178.187 176.300 -0.052 0.000 1.065 537 M CA 1.977 57.258 55.300 -0.032 0.000 1.114 537 M CB -1.313 31.277 32.600 -0.017 0.000 1.361 537 M HN 0.596 nan 8.290 nan 0.000 0.408 538 Y N 0.628 120.832 120.300 -0.161 0.000 2.114 538 Y HA -0.205 4.343 4.550 -0.002 0.000 0.282 538 Y C 2.151 177.908 175.900 -0.239 0.000 1.165 538 Y CA 2.413 60.407 58.100 -0.178 0.000 1.148 538 Y CB -0.972 37.386 38.460 -0.171 0.000 0.972 538 Y HN 0.301 nan 8.280 nan 0.000 0.504 539 A N 0.382 122.943 122.820 -0.432 0.000 1.902 539 A HA -0.162 4.156 4.320 -0.002 0.000 0.217 539 A C 2.365 179.674 177.584 -0.457 0.000 1.181 539 A CA 1.951 53.584 52.037 -0.673 0.000 0.623 539 A CB -1.132 17.324 19.000 -0.907 0.000 0.818 539 A HN 0.603 nan 8.150 nan 0.000 0.443 540 I N -0.435 120.083 120.570 -0.086 0.000 2.252 540 I HA -0.245 3.923 4.170 -0.002 0.000 0.245 540 I C 2.363 178.452 176.117 -0.047 0.000 1.102 540 I CA 1.089 62.450 61.300 0.101 0.000 1.385 540 I CB -0.306 37.744 38.000 0.084 0.000 1.064 540 I HN 0.304 nan 8.210 nan 0.000 0.414 541 L N -0.202 120.917 121.223 -0.174 0.000 2.056 541 L HA -0.210 4.128 4.340 -0.002 0.000 0.207 541 L C 2.723 179.546 176.870 -0.079 0.000 1.078 541 L CA 1.083 55.827 54.840 -0.161 0.000 0.749 541 L CB -0.711 41.232 42.059 -0.194 0.000 0.901 541 L HN 0.285 nan 8.230 nan 0.000 0.433 542 Q N 0.113 119.750 119.800 -0.272 0.000 2.135 542 Q HA -0.179 4.160 4.340 -0.002 0.000 0.204 542 Q C 1.736 177.665 176.000 -0.119 0.000 0.981 542 Q CA 1.289 56.928 55.803 -0.274 0.000 0.856 542 Q CB -0.410 27.972 28.738 -0.594 0.000 0.902 542 Q HN 0.563 nan 8.270 nan 0.000 0.425 543 N N 0.548 119.189 118.700 -0.098 0.000 2.461 543 N HA -0.011 4.728 4.740 -0.002 0.000 0.188 543 N C 0.110 175.681 175.510 0.100 0.000 1.134 543 N CA 0.283 53.342 53.050 0.015 0.000 0.878 543 N CB 0.301 38.842 38.487 0.090 0.000 0.972 543 N HN 0.261 nan 8.380 nan 0.000 0.456 544 N N -0.735 118.048 118.700 0.139 0.000 2.381 544 N HA -0.019 4.719 4.740 -0.002 0.000 0.257 544 N C 0.517 176.182 175.510 0.258 0.000 1.409 544 N CA -0.086 53.090 53.050 0.211 0.000 0.836 544 N CB 0.354 39.042 38.487 0.335 0.000 1.384 544 N HN 0.188 nan 8.380 nan 0.000 0.490 545 H N 2.281 121.409 119.070 0.097 0.000 2.266 545 H HA -0.207 4.347 4.556 -0.002 0.000 0.286 545 H C 2.055 177.447 175.328 0.107 0.000 1.102 545 H CA 3.343 59.443 56.048 0.086 0.000 1.182 545 H CB -0.081 29.685 29.762 0.007 0.000 1.345 545 H HN 0.254 nan 8.280 nan 0.000 0.485 546 T N -1.759 112.848 114.554 0.087 0.000 3.098 546 T HA -0.066 4.283 4.350 -0.002 0.000 0.266 546 T C 1.872 176.518 174.700 -0.091 0.000 1.145 546 T CA 0.908 63.004 62.100 -0.006 0.000 1.092 546 T CB -0.264 68.629 68.868 0.042 0.000 0.908 546 T HN 0.138 nan 8.240 nan 0.000 0.526 547 L N -0.402 120.739 121.223 -0.136 0.000 2.313 547 L HA 0.426 4.764 4.340 -0.002 0.000 0.214 547 L C -0.126 176.320 176.870 -0.706 0.000 1.119 547 L CA 0.722 55.312 54.840 -0.417 0.000 0.809 547 L CB -0.329 41.406 42.059 -0.540 0.000 0.933 547 L HN 0.285 nan 8.230 nan 0.000 0.449 548 F N -1.334 118.556 119.950 -0.101 0.000 2.508 548 F HA 0.421 4.947 4.527 -0.002 0.000 0.325 548 F C 0.889 176.607 175.800 -0.137 0.000 1.090 548 F CA -1.248 56.690 58.000 -0.103 0.000 0.945 548 F CB 0.906 39.847 39.000 -0.098 0.000 1.156 548 F HN -0.253 nan 8.300 nan 0.000 0.463 549 T N -2.112 112.479 114.554 0.063 0.000 2.860 549 T HA 0.101 4.450 4.350 -0.002 0.000 0.299 549 T C 0.727 175.426 174.700 -0.000 0.000 1.045 549 T CA -0.666 61.436 62.100 0.004 0.000 1.071 549 T CB 0.824 69.695 68.868 0.005 0.000 0.985 549 T HN 0.509 nan 8.240 nan 0.000 0.537 550 D N 0.371 120.757 120.400 -0.024 0.000 2.123 550 D HA -0.095 4.543 4.640 -0.002 0.000 0.196 550 D C 1.881 178.181 176.300 -0.000 0.000 0.992 550 D CA 0.786 54.772 54.000 -0.024 0.000 0.833 550 D CB -0.322 40.464 40.800 -0.024 0.000 0.954 550 D HN 0.412 nan 8.370 nan 0.000 0.455 551 L N 1.200 122.426 121.223 0.006 0.000 2.046 551 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 551 L C 2.000 178.884 176.870 0.024 0.000 1.077 551 L CA 1.739 56.586 54.840 0.012 0.000 0.747 551 L CB -0.386 41.669 42.059 -0.006 0.000 0.896 551 L HN -0.008 nan 8.230 nan 0.000 0.432 552 E N -1.030 119.192 120.200 0.037 0.000 2.072 552 E HA -0.206 4.143 4.350 -0.002 0.000 0.191 552 E C 2.272 178.897 176.600 0.042 0.000 0.985 552 E CA 1.095 57.528 56.400 0.055 0.000 0.801 552 E CB -0.151 29.627 29.700 0.130 0.000 0.750 552 E HN 0.460 nan 8.360 nan 0.000 0.452 553 R N 1.135 121.654 120.500 0.032 0.000 2.073 553 R HA -0.126 4.213 4.340 -0.002 0.000 0.234 553 R C 2.291 178.643 176.300 0.086 0.000 1.134 553 R CA 1.291 57.397 56.100 0.010 0.000 0.952 553 R CB -0.228 30.063 30.300 -0.014 0.000 0.850 553 R HN 0.081 nan 8.270 nan 0.000 0.433 554 K N -0.085 120.390 120.400 0.126 0.000 2.009 554 K HA -0.115 4.204 4.320 -0.002 0.000 0.210 554 K C 2.271 179.094 176.600 0.373 0.000 1.049 554 K CA 1.528 57.983 56.287 0.281 0.000 0.929 554 K CB -0.456 32.240 32.500 0.327 0.000 0.714 554 K HN 0.293 nan 8.250 nan 0.000 0.440 555 G N 1.412 110.356 108.800 0.239 0.000 2.440 555 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.218 555 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.218 555 G C 1.497 176.500 174.900 0.172 0.000 1.154 555 G CA 0.692 45.895 45.100 0.171 0.000 0.767 555 G HN 0.089 nan 8.290 nan 0.000 0.552 556 L N -0.248 121.042 121.223 0.112 0.000 2.109 556 L HA 0.073 4.412 4.340 -0.002 0.000 0.207 556 L C 2.881 179.832 176.870 0.134 0.000 1.086 556 L CA 0.356 55.241 54.840 0.075 0.000 0.760 556 L CB -0.339 41.703 42.059 -0.028 0.000 0.910 556 L HN 0.185 nan 8.230 nan 0.000 0.437 557 L N -0.570 120.764 121.223 0.186 0.000 2.093 557 L HA -0.216 4.122 4.340 -0.002 0.000 0.208 557 L C 2.499 179.639 176.870 0.449 0.000 1.085 557 L CA 0.889 55.896 54.840 0.278 0.000 0.755 557 L CB -0.287 41.901 42.059 0.215 0.000 0.904 557 L HN 0.238 nan 8.230 nan 0.000 0.435 558 I N -0.082 120.749 120.570 0.435 0.000 2.353 558 I HA -0.187 3.982 4.170 -0.002 0.000 0.248 558 I C 2.803 179.129 176.117 0.349 0.000 1.119 558 I CA 1.360 62.933 61.300 0.456 0.000 1.417 558 I CB -1.323 36.935 38.000 0.431 0.000 1.078 558 I HN 0.162 nan 8.210 nan 0.000 0.421 559 A N 0.264 123.252 122.820 0.280 0.000 1.877 559 A HA -0.229 4.090 4.320 -0.002 0.000 0.216 559 A C 2.587 180.298 177.584 0.212 0.000 1.186 559 A CA 1.894 54.071 52.037 0.233 0.000 0.620 559 A CB -1.169 17.931 19.000 0.167 0.000 0.822 559 A HN 0.489 nan 8.150 nan 0.000 0.443 560 C N -1.453 117.941 119.300 0.156 0.000 2.429 560 C HA -0.065 4.394 4.460 -0.002 0.000 0.277 560 C C 2.528 177.611 174.990 0.155 0.000 1.262 560 C CA 1.132 60.198 59.018 0.081 0.000 1.733 560 C CB -1.449 26.301 27.740 0.016 0.000 2.010 560 C HN 0.657 nan 8.230 nan 0.000 0.483 561 L N 0.275 121.560 121.223 0.103 0.000 2.201 561 L HA -0.075 4.264 4.340 -0.002 0.000 0.212 561 L C 1.969 178.923 176.870 0.140 0.000 1.105 561 L CA 1.906 56.708 54.840 -0.064 0.000 0.775 561 L CB -0.368 41.438 42.059 -0.422 0.000 0.913 561 L HN 0.418 nan 8.230 nan 0.000 0.440 562 C N -0.773 118.657 119.300 0.216 0.000 2.906 562 C HA 0.136 4.595 4.460 -0.002 0.000 0.274 562 C C 2.364 177.432 174.990 0.131 0.000 1.257 562 C CA -0.025 59.111 59.018 0.196 0.000 1.695 562 C CB -1.511 26.339 27.740 0.184 0.000 1.958 562 C HN 0.658 nan 8.230 nan 0.000 0.619 563 H N 0.196 119.316 119.070 0.083 0.000 2.489 563 H HA -0.078 4.476 4.556 -0.002 0.000 0.295 563 H C 0.066 175.266 175.328 -0.212 0.000 1.082 563 H CA 1.468 57.531 56.048 0.025 0.000 1.295 563 H CB -0.189 29.597 29.762 0.040 0.000 1.380 563 H HN 0.328 nan 8.280 nan 0.000 0.548 564 D N 0.773 120.667 120.400 -0.842 0.000 2.571 564 D HA 0.120 4.758 4.640 -0.002 0.000 0.239 564 D C -0.065 175.763 176.300 -0.787 0.000 1.267 564 D CA -0.548 52.804 54.000 -1.080 0.000 0.823 564 D CB 0.092 40.639 40.800 -0.421 0.000 1.056 564 D HN 0.135 nan 8.370 nan 0.000 0.494 565 L N 1.587 122.398 121.223 -0.687 0.000 2.578 565 L HA -0.022 4.316 4.340 -0.002 0.000 0.279 565 L C 0.680 177.404 176.870 -0.244 0.000 1.227 565 L CA 0.869 55.279 54.840 -0.718 0.000 0.900 565 L CB 0.077 41.900 42.059 -0.392 0.000 1.144 565 L HN 0.139 nan 8.230 nan 0.000 0.496 566 D N 1.667 121.868 120.400 -0.333 0.000 2.837 566 D HA -0.281 4.357 4.640 -0.002 0.000 0.230 566 D C 0.085 176.482 176.300 0.162 0.000 1.152 566 D CA 0.908 54.892 54.000 -0.027 0.000 0.736 566 D CB -1.183 39.640 40.800 0.039 0.000 1.084 566 D HN 0.684 nan 8.370 nan 0.000 0.429 567 H N 0.165 119.293 119.070 0.096 0.000 2.848 567 H HA 0.234 4.789 4.556 -0.002 0.000 0.341 567 H C 1.222 176.615 175.328 0.108 0.000 1.060 567 H CA 0.462 56.613 56.048 0.173 0.000 1.444 567 H CB 0.806 30.638 29.762 0.117 0.000 1.446 567 H HN 0.094 nan 8.280 nan 0.000 0.583 568 R N 2.258 122.843 120.500 0.141 0.000 2.254 568 R HA 0.153 4.492 4.340 -0.002 0.000 0.195 568 R C 1.466 177.935 176.300 0.282 0.000 0.957 568 R CA 0.678 56.912 56.100 0.223 0.000 1.024 568 R CB 0.508 30.922 30.300 0.189 0.000 0.952 568 R HN 0.930 nan 8.270 nan 0.000 0.484 569 G N -1.153 107.875 108.800 0.380 0.000 2.192 569 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.193 569 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.193 569 G C -0.273 174.461 174.900 -0.278 0.000 0.999 569 G CA -0.699 44.438 45.100 0.061 0.000 0.659 569 G HN 0.141 nan 8.290 nan 0.000 0.503 570 F N 2.196 122.144 119.950 -0.003 0.000 2.495 570 F HA 0.696 5.222 4.527 -0.003 0.000 0.327 570 F C 0.988 176.775 175.800 -0.022 0.000 1.103 570 F CA -0.372 57.562 58.000 -0.111 0.000 0.949 570 F CB 1.944 40.762 39.000 -0.304 0.000 1.142 570 F HN 0.224 nan 8.300 nan 0.000 0.457 571 S N 1.229 117.068 115.700 0.232 0.000 2.624 571 S HA 0.197 4.665 4.470 -0.002 0.000 0.263 571 S C 0.884 175.602 174.600 0.198 0.000 1.287 571 S CA -0.723 57.601 58.200 0.207 0.000 0.990 571 S CB 0.704 64.033 63.200 0.215 0.000 0.950 571 S HN 0.610 nan 8.310 nan 0.000 0.561 572 N N 1.216 120.005 118.700 0.149 0.000 2.166 572 N HA -0.077 4.662 4.740 -0.002 0.000 0.186 572 N C 1.877 177.482 175.510 0.159 0.000 1.019 572 N CA 1.396 54.521 53.050 0.125 0.000 0.856 572 N CB -0.990 37.563 38.487 0.109 0.000 0.993 572 N HN 0.627 nan 8.380 nan 0.000 0.426 573 S N 0.469 116.277 115.700 0.181 0.000 2.353 573 S HA -0.182 4.286 4.470 -0.002 0.000 0.222 573 S C 1.765 176.521 174.600 0.259 0.000 1.035 573 S CA 1.001 59.310 58.200 0.181 0.000 1.025 573 S CB -0.580 62.722 63.200 0.170 0.000 0.902 573 S HN 0.443 nan 8.310 nan 0.000 0.440 574 Y N 2.356 122.795 120.300 0.232 0.000 2.053 574 Y HA -0.210 4.339 4.550 -0.002 0.000 0.277 574 Y C 2.041 178.151 175.900 0.350 0.000 1.159 574 Y CA 1.608 59.920 58.100 0.353 0.000 1.125 574 Y CB -0.581 38.054 38.460 0.292 0.000 0.969 574 Y HN 0.140 nan 8.280 nan 0.000 0.492 575 L N -0.157 121.261 121.223 0.326 0.000 2.043 575 L HA -0.318 4.020 4.340 -0.002 0.000 0.212 575 L C 2.510 179.460 176.870 0.133 0.000 1.075 575 L CA 1.918 56.855 54.840 0.161 0.000 0.752 575 L CB -0.733 41.346 42.059 0.033 0.000 0.891 575 L HN 0.384 nan 8.230 nan 0.000 0.432 576 Q N 0.100 119.967 119.800 0.111 0.000 2.049 576 Q HA -0.145 4.194 4.340 -0.002 0.000 0.198 576 Q C 1.765 177.766 176.000 0.002 0.000 0.971 576 Q CA 1.071 56.910 55.803 0.061 0.000 0.833 576 Q CB -0.027 28.744 28.738 0.055 0.000 0.896 576 Q HN 0.439 nan 8.270 nan 0.000 0.434 577 K N -0.170 120.219 120.400 -0.019 0.000 2.611 577 K HA -0.009 4.310 4.320 -0.002 0.000 0.193 577 K C -0.141 176.105 176.600 -0.591 0.000 1.026 577 K CA 0.435 56.581 56.287 -0.236 0.000 1.063 577 K CB 0.279 32.647 32.500 -0.221 0.000 0.839 577 K HN 0.109 nan 8.250 nan 0.000 0.505 578 F N 0.257 120.092 119.950 -0.191 0.000 2.802 578 F HA 0.109 4.635 4.527 -0.001 0.000 0.346 578 F C -0.577 175.148 175.800 -0.125 0.000 1.229 578 F CA -0.913 56.952 58.000 -0.225 0.000 1.142 578 F CB 0.557 39.277 39.000 -0.466 0.000 1.146 578 F HN -0.066 nan 8.300 nan 0.000 0.510 579 D N 0.944 121.354 120.400 0.017 0.000 2.706 579 D HA -0.280 4.358 4.640 -0.002 0.000 0.230 579 D C 0.315 176.638 176.300 0.038 0.000 1.184 579 D CA 0.865 54.873 54.000 0.014 0.000 0.628 579 D CB -1.232 39.553 40.800 -0.025 0.000 1.019 579 D HN 0.412 nan 8.370 nan 0.000 0.415 580 H N -0.375 118.689 119.070 -0.010 0.000 2.707 580 H HA 0.083 4.638 4.556 -0.002 0.000 0.359 580 H C -1.440 173.863 175.328 -0.042 0.000 1.113 580 H CA -1.244 54.787 56.048 -0.028 0.000 1.422 580 H CB 1.092 30.839 29.762 -0.025 0.000 1.443 580 H HN -0.127 nan 8.280 nan 0.000 0.591 581 P HA -0.149 nan 4.420 nan 0.000 0.217 581 P C 1.730 179.068 177.300 0.062 0.000 1.148 581 P CA 1.156 64.219 63.100 -0.062 0.000 0.828 581 P CB 0.222 31.821 31.700 -0.167 0.000 0.783 582 L N -1.242 120.163 121.223 0.304 0.000 2.056 582 L HA -0.129 4.210 4.340 -0.002 0.000 0.207 582 L C 2.429 179.352 176.870 0.087 0.000 1.078 582 L CA 1.470 56.382 54.840 0.118 0.000 0.749 582 L CB -1.165 40.916 42.059 0.036 0.000 0.901 582 L HN -0.054 nan 8.230 nan 0.000 0.433 583 A N -0.153 122.734 122.820 0.111 0.000 2.070 583 A HA -0.084 4.235 4.320 -0.002 0.000 0.220 583 A C 2.432 180.041 177.584 0.043 0.000 1.159 583 A CA 1.602 53.690 52.037 0.086 0.000 0.656 583 A CB -0.455 18.596 19.000 0.084 0.000 0.800 583 A HN 0.419 nan 8.150 nan 0.000 0.453 584 A N -0.660 122.162 122.820 0.004 0.000 1.903 584 A HA 0.177 4.496 4.320 -0.002 0.000 0.213 584 A C 2.120 179.653 177.584 -0.085 0.000 1.185 584 A CA 1.071 53.088 52.037 -0.033 0.000 0.628 584 A CB -0.470 18.504 19.000 -0.043 0.000 0.830 584 A HN 0.464 nan 8.150 nan 0.000 0.446 585 L N -1.520 119.588 121.223 -0.191 0.000 2.027 585 L HA -0.046 4.293 4.340 -0.002 0.000 0.206 585 L C -0.084 176.552 176.870 -0.391 0.000 1.074 585 L CA 1.078 55.680 54.840 -0.397 0.000 0.745 585 L CB -0.067 41.561 42.059 -0.718 0.000 0.898 585 L HN 0.452 nan 8.230 nan 0.000 0.433 586 Y N -0.594 119.726 120.300 0.034 0.000 2.712 586 Y HA 0.183 4.732 4.550 -0.002 0.000 0.328 586 Y C 1.445 177.362 175.900 0.029 0.000 0.995 586 Y CA -0.796 57.325 58.100 0.034 0.000 1.283 586 Y CB 0.779 39.260 38.460 0.035 0.000 1.092 586 Y HN 0.036 nan 8.280 nan 0.000 0.519 587 S N 0.268 116.055 115.700 0.145 0.000 2.382 587 S HA -0.084 4.385 4.470 -0.002 0.000 0.228 587 S C 0.850 175.507 174.600 0.096 0.000 1.027 587 S CA 1.309 59.565 58.200 0.093 0.000 0.991 587 S CB -0.464 62.773 63.200 0.063 0.000 0.823 587 S HN 0.619 nan 8.310 nan 0.000 0.469 588 T N -2.222 112.396 114.554 0.107 0.000 2.916 588 T HA 0.645 4.993 4.350 -0.002 0.000 0.292 588 T C -0.044 174.708 174.700 0.085 0.000 1.055 588 T CA -0.256 61.896 62.100 0.087 0.000 1.009 588 T CB 1.519 70.429 68.868 0.070 0.000 1.118 588 T HN 0.266 nan 8.240 nan 0.000 0.497 589 S N 0.845 116.589 115.700 0.074 0.000 3.491 589 S HA -0.207 4.262 4.470 -0.002 0.000 0.371 589 S C 1.447 176.061 174.600 0.023 0.000 0.980 589 S CA 0.867 59.101 58.200 0.058 0.000 1.204 589 S CB -2.223 61.002 63.200 0.042 0.000 0.915 589 S HN 0.949 nan 8.310 nan 0.000 0.482 590 T N 1.749 116.337 114.554 0.055 0.000 2.580 590 T HA -0.197 4.151 4.350 -0.002 0.000 0.265 590 T C 2.008 176.671 174.700 -0.061 0.000 1.063 590 T CA 1.698 63.840 62.100 0.069 0.000 1.170 590 T CB -0.205 68.717 68.868 0.091 0.000 0.863 590 T HN 0.419 nan 8.240 nan 0.000 0.418 591 M N 0.909 120.440 119.600 -0.115 0.000 2.159 591 M HA -0.028 4.450 4.480 -0.002 0.000 0.263 591 M C 2.209 178.221 176.300 -0.481 0.000 1.063 591 M CA 1.443 56.543 55.300 -0.334 0.000 1.110 591 M CB -1.275 31.135 32.600 -0.316 0.000 1.374 591 M HN 0.222 nan 8.290 nan 0.000 0.411 592 E N 0.265 120.392 120.200 -0.122 0.000 2.077 592 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 592 E C 2.073 178.633 176.600 -0.067 0.000 0.989 592 E CA 1.145 57.580 56.400 0.058 0.000 0.800 592 E CB -0.384 29.387 29.700 0.117 0.000 0.746 592 E HN 0.562 nan 8.360 nan 0.000 0.452 593 Q N -0.675 118.974 119.800 -0.251 0.000 2.124 593 Q HA -0.199 4.140 4.340 -0.002 0.000 0.202 593 Q C 2.037 177.722 176.000 -0.525 0.000 0.977 593 Q CA 1.513 57.044 55.803 -0.453 0.000 0.850 593 Q CB -0.213 27.997 28.738 -0.879 0.000 0.901 593 Q HN 0.428 nan 8.270 nan 0.000 0.429 594 H N 0.201 118.892 119.070 -0.631 0.000 2.357 594 H HA -0.119 4.435 4.556 -0.002 0.000 0.301 594 H C 1.797 177.009 175.328 -0.193 0.000 1.082 594 H CA 1.703 57.544 56.048 -0.346 0.000 1.342 594 H CB 0.079 29.683 29.762 -0.263 0.000 1.389 594 H HN 0.279 nan 8.280 nan 0.000 0.511 595 H N -0.991 117.983 119.070 -0.160 0.000 2.353 595 H HA -0.144 4.411 4.556 -0.002 0.000 0.300 595 H C 2.070 177.331 175.328 -0.112 0.000 1.090 595 H CA 1.454 57.402 56.048 -0.167 0.000 1.327 595 H CB -0.890 28.858 29.762 -0.024 0.000 1.383 595 H HN 0.427 nan 8.280 nan 0.000 0.508 596 F N 1.255 121.184 119.950 -0.036 0.000 2.146 596 F HA -0.173 4.353 4.527 -0.002 0.000 0.298 596 F C 2.761 178.519 175.800 -0.071 0.000 1.096 596 F CA 1.373 59.353 58.000 -0.033 0.000 1.275 596 F CB -0.427 38.550 39.000 -0.039 0.000 1.008 596 F HN 0.008 nan 8.300 nan 0.000 0.480 597 S N -0.293 115.273 115.700 -0.224 0.000 2.370 597 S HA -0.216 4.253 4.470 -0.002 0.000 0.226 597 S C 2.057 176.448 174.600 -0.348 0.000 1.033 597 S CA 1.443 59.479 58.200 -0.274 0.000 1.011 597 S CB -0.372 62.785 63.200 -0.071 0.000 0.852 597 S HN 0.516 nan 8.310 nan 0.000 0.457 598 Q N 0.292 119.862 119.800 -0.382 0.000 2.124 598 Q HA -0.070 4.269 4.340 -0.002 0.000 0.202 598 Q C 2.360 178.204 176.000 -0.259 0.000 0.977 598 Q CA 1.760 57.348 55.803 -0.358 0.000 0.850 598 Q CB -1.205 27.296 28.738 -0.395 0.000 0.901 598 Q HN 0.573 nan 8.270 nan 0.000 0.429 599 T N 1.629 116.045 114.554 -0.230 0.000 2.684 599 T HA -0.132 4.217 4.350 -0.002 0.000 0.267 599 T C 2.105 176.744 174.700 -0.102 0.000 1.036 599 T CA 1.986 64.020 62.100 -0.110 0.000 1.148 599 T CB -0.497 68.341 68.868 -0.050 0.000 0.863 599 T HN 0.361 nan 8.240 nan 0.000 0.436 600 V N 0.288 120.016 119.914 -0.309 0.000 2.427 600 V HA -0.111 4.008 4.120 -0.002 0.000 0.248 600 V C 2.375 178.414 176.094 -0.091 0.000 1.051 600 V CA 1.924 64.099 62.300 -0.209 0.000 1.048 600 V CB -1.183 30.433 31.823 -0.346 0.000 0.666 600 V HN 0.330 nan 8.190 nan 0.000 0.456 601 S N 0.771 116.377 115.700 -0.157 0.000 2.368 601 S HA -0.017 4.452 4.470 -0.002 0.000 0.225 601 S C 1.939 176.508 174.600 -0.053 0.000 1.030 601 S CA 1.856 59.975 58.200 -0.136 0.000 0.999 601 S CB -0.385 62.600 63.200 -0.358 0.000 0.844 601 S HN 0.563 nan 8.310 nan 0.000 0.459 602 I N 1.519 122.059 120.570 -0.051 0.000 2.252 602 I HA -0.116 4.053 4.170 -0.002 0.000 0.245 602 I C 2.138 178.341 176.117 0.144 0.000 1.102 602 I CA 1.182 62.478 61.300 -0.007 0.000 1.385 602 I CB -1.198 36.761 38.000 -0.069 0.000 1.064 602 I HN 0.286 nan 8.210 nan 0.000 0.414 603 L N 0.203 121.570 121.223 0.240 0.000 2.127 603 L HA -0.241 4.098 4.340 -0.002 0.000 0.211 603 L C 2.531 179.504 176.870 0.172 0.000 1.089 603 L CA 1.354 56.355 54.840 0.269 0.000 0.757 603 L CB -0.478 41.721 42.059 0.234 0.000 0.899 603 L HN 0.348 nan 8.230 nan 0.000 0.434 604 Q N -0.299 119.564 119.800 0.104 0.000 2.378 604 Q HA 0.025 4.364 4.340 -0.002 0.000 0.205 604 Q C 0.512 176.526 176.000 0.023 0.000 0.954 604 Q CA 0.102 55.949 55.803 0.072 0.000 0.901 604 Q CB 0.041 28.817 28.738 0.065 0.000 0.981 604 Q HN 0.462 nan 8.270 nan 0.000 0.483 605 L N 1.810 123.005 121.223 -0.048 0.000 2.506 605 L HA -0.021 4.317 4.340 -0.002 0.000 0.281 605 L C 0.725 177.534 176.870 -0.103 0.000 1.228 605 L CA -0.083 54.632 54.840 -0.209 0.000 0.850 605 L CB 0.100 41.753 42.059 -0.676 0.000 1.110 605 L HN 0.193 nan 8.230 nan 0.000 0.496 606 E N 1.729 121.884 120.200 -0.075 0.000 2.480 606 E HA 0.034 4.383 4.350 -0.002 0.000 0.258 606 E C 1.013 177.692 176.600 0.133 0.000 0.984 606 E CA 0.686 57.098 56.400 0.020 0.000 0.930 606 E CB 0.279 29.983 29.700 0.006 0.000 0.936 606 E HN 0.780 nan 8.360 nan 0.000 0.466 607 G N 4.309 113.160 108.800 0.086 0.000 2.168 607 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.257 607 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.257 607 G C 0.300 175.225 174.900 0.040 0.000 0.997 607 G CA 0.843 45.960 45.100 0.029 0.000 0.708 607 G HN 0.788 nan 8.290 nan 0.000 0.520 608 H N -0.807 118.233 119.070 -0.051 0.000 2.740 608 H HA 0.205 4.760 4.556 -0.002 0.000 0.265 608 H C 1.270 176.603 175.328 0.008 0.000 0.978 608 H CA 0.097 56.149 56.048 0.007 0.000 1.198 608 H CB 0.402 30.209 29.762 0.075 0.000 1.467 608 H HN 0.302 nan 8.280 nan 0.000 0.511 609 N N 2.148 120.910 118.700 0.102 0.000 2.421 609 N HA -0.018 4.721 4.740 -0.002 0.000 0.260 609 N C 1.119 176.586 175.510 -0.071 0.000 1.173 609 N CA -0.010 53.068 53.050 0.046 0.000 0.960 609 N CB 0.121 38.684 38.487 0.126 0.000 1.273 609 N HN 0.491 nan 8.380 nan 0.000 0.497 610 I N -0.550 119.809 120.570 -0.351 0.000 3.291 610 I HA 0.040 4.209 4.170 -0.002 0.000 0.279 610 I C 0.374 176.345 176.117 -0.243 0.000 1.294 610 I CA 0.750 61.763 61.300 -0.478 0.000 1.428 610 I CB -0.272 37.013 38.000 -1.192 0.000 1.070 610 I HN 0.168 nan 8.210 nan 0.000 0.478 611 F N 0.702 120.724 119.950 0.121 0.000 2.695 611 F HA 0.222 4.747 4.527 -0.002 0.000 0.303 611 F C 2.315 178.314 175.800 0.332 0.000 1.091 611 F CA -0.252 57.903 58.000 0.259 0.000 1.300 611 F CB 0.187 39.294 39.000 0.179 0.000 1.071 611 F HN -0.053 nan 8.300 nan 0.000 0.578 612 S N -0.167 115.745 115.700 0.354 0.000 2.400 612 S HA -0.198 4.271 4.470 -0.002 0.000 0.232 612 S C 2.211 176.895 174.600 0.138 0.000 1.025 612 S CA 1.973 60.279 58.200 0.176 0.000 0.993 612 S CB -0.622 62.621 63.200 0.073 0.000 0.808 612 S HN 0.538 nan 8.310 nan 0.000 0.478 613 T N 0.219 114.871 114.554 0.163 0.000 3.163 613 T HA 0.206 4.554 4.350 -0.002 0.000 0.260 613 T C 0.521 175.299 174.700 0.130 0.000 1.156 613 T CA 0.112 62.282 62.100 0.117 0.000 1.072 613 T CB -0.549 68.378 68.868 0.098 0.000 0.937 613 T HN 0.169 nan 8.240 nan 0.000 0.528 614 L N 2.765 124.111 121.223 0.205 0.000 2.436 614 L HA 0.357 4.696 4.340 -0.002 0.000 0.265 614 L C 1.092 178.047 176.870 0.142 0.000 1.168 614 L CA -0.920 54.032 54.840 0.187 0.000 0.815 614 L CB 0.661 42.877 42.059 0.261 0.000 1.109 614 L HN 0.288 nan 8.230 nan 0.000 0.462 615 S N -0.018 115.743 115.700 0.102 0.000 2.580 615 S HA -0.027 4.441 4.470 -0.002 0.000 0.266 615 S C 1.259 175.919 174.600 0.100 0.000 1.354 615 S CA -0.184 58.060 58.200 0.074 0.000 1.008 615 S CB 0.991 64.223 63.200 0.053 0.000 0.898 615 S HN 0.765 nan 8.310 nan 0.000 0.555 616 S N 0.445 116.184 115.700 0.065 0.000 2.419 616 S HA -0.153 4.316 4.470 -0.002 0.000 0.235 616 S C 1.887 176.556 174.600 0.116 0.000 1.019 616 S CA 1.231 59.476 58.200 0.075 0.000 0.982 616 S CB -0.974 62.246 63.200 0.033 0.000 0.789 616 S HN 0.797 nan 8.310 nan 0.000 0.490 617 S N 1.492 117.242 115.700 0.084 0.000 2.362 617 S HA -0.033 4.435 4.470 -0.002 0.000 0.221 617 S C 1.929 176.569 174.600 0.068 0.000 1.032 617 S CA 0.887 59.127 58.200 0.067 0.000 0.973 617 S CB -0.470 62.755 63.200 0.041 0.000 0.849 617 S HN 0.682 nan 8.310 nan 0.000 0.465 618 E N -0.617 119.626 120.200 0.071 0.000 2.150 618 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 618 E C 1.741 178.363 176.600 0.037 0.000 0.985 618 E CA 1.027 57.454 56.400 0.044 0.000 0.814 618 E CB -0.268 29.462 29.700 0.049 0.000 0.752 618 E HN 0.704 nan 8.360 nan 0.000 0.466 619 Y N 2.792 123.088 120.300 -0.007 0.000 2.097 619 Y HA -0.268 4.281 4.550 -0.002 0.000 0.282 619 Y C 2.291 178.168 175.900 -0.038 0.000 1.152 619 Y CA 2.341 60.432 58.100 -0.015 0.000 1.136 619 Y CB -0.064 38.416 38.460 0.033 0.000 0.975 619 Y HN 0.054 nan 8.280 nan 0.000 0.498 620 E N -0.584 119.683 120.200 0.112 0.000 2.153 620 E HA -0.259 4.089 4.350 -0.002 0.000 0.194 620 E C 2.046 178.609 176.600 -0.062 0.000 0.988 620 E CA 1.451 57.869 56.400 0.030 0.000 0.811 620 E CB -0.578 29.182 29.700 0.100 0.000 0.746 620 E HN 0.625 nan 8.360 nan 0.000 0.466 621 Q N 0.686 120.453 119.800 -0.054 0.000 2.084 621 Q HA -0.108 4.230 4.340 -0.002 0.000 0.202 621 Q C 2.421 178.341 176.000 -0.133 0.000 0.978 621 Q CA 1.541 57.303 55.803 -0.069 0.000 0.844 621 Q CB -0.088 28.625 28.738 -0.042 0.000 0.898 621 Q HN 0.218 nan 8.270 nan 0.000 0.426 622 V N 0.726 120.500 119.914 -0.232 0.000 2.515 622 V HA -0.181 3.938 4.120 -0.002 0.000 0.250 622 V C 1.917 177.803 176.094 -0.348 0.000 1.058 622 V CA 1.206 63.296 62.300 -0.350 0.000 1.064 622 V CB -0.162 31.278 31.823 -0.639 0.000 0.675 622 V HN 0.352 nan 8.190 nan 0.000 0.461 623 L N -0.572 120.446 121.223 -0.340 0.000 2.141 623 L HA -0.070 4.269 4.340 -0.002 0.000 0.209 623 L C 2.672 179.520 176.870 -0.037 0.000 1.094 623 L CA 1.204 55.958 54.840 -0.142 0.000 0.763 623 L CB -0.450 41.539 42.059 -0.118 0.000 0.908 623 L HN 0.326 nan 8.230 nan 0.000 0.437 624 E N 0.197 120.340 120.200 -0.094 0.000 2.107 624 E HA -0.123 4.226 4.350 -0.002 0.000 0.191 624 E C 2.262 178.794 176.600 -0.114 0.000 0.982 624 E CA 0.951 57.286 56.400 -0.108 0.000 0.809 624 E CB 0.012 29.668 29.700 -0.074 0.000 0.756 624 E HN 0.494 nan 8.360 nan 0.000 0.459 625 I N 0.805 121.322 120.570 -0.089 0.000 2.179 625 I HA -0.272 3.897 4.170 -0.002 0.000 0.242 625 I C 2.394 178.485 176.117 -0.043 0.000 1.088 625 I CA 0.973 62.238 61.300 -0.058 0.000 1.357 625 I CB -0.248 37.721 38.000 -0.050 0.000 1.051 625 I HN 0.049 nan 8.210 nan 0.000 0.409 626 I N 0.234 120.792 120.570 -0.019 0.000 2.226 626 I HA -0.312 3.857 4.170 -0.002 0.000 0.245 626 I C 2.802 178.923 176.117 0.007 0.000 1.100 626 I CA 1.275 62.623 61.300 0.081 0.000 1.374 626 I CB -0.474 37.649 38.000 0.204 0.000 1.057 626 I HN 0.222 nan 8.210 nan 0.000 0.413 627 R N 1.655 121.991 120.500 -0.274 0.000 2.080 627 R HA -0.210 4.129 4.340 -0.002 0.000 0.236 627 R C 2.302 178.368 176.300 -0.389 0.000 1.137 627 R CA 1.796 57.379 56.100 -0.862 0.000 0.943 627 R CB -0.078 29.540 30.300 -1.137 0.000 0.846 627 R HN 0.274 nan 8.270 nan 0.000 0.431 628 K N -0.158 120.104 120.400 -0.229 0.000 2.057 628 K HA -0.086 4.233 4.320 -0.002 0.000 0.207 628 K C 2.139 178.704 176.600 -0.058 0.000 1.049 628 K CA 1.333 57.547 56.287 -0.122 0.000 0.931 628 K CB -0.158 32.295 32.500 -0.078 0.000 0.714 628 K HN 0.245 nan 8.250 nan 0.000 0.440 629 A N 1.532 124.332 122.820 -0.033 0.000 1.902 629 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 629 A C 2.139 179.747 177.584 0.040 0.000 1.181 629 A CA 1.344 53.386 52.037 0.008 0.000 0.623 629 A CB -0.577 18.438 19.000 0.025 0.000 0.818 629 A HN 0.174 nan 8.150 nan 0.000 0.443 630 I N -0.183 120.426 120.570 0.066 0.000 2.252 630 I HA -0.188 3.981 4.170 -0.002 0.000 0.245 630 I C 2.076 178.262 176.117 0.115 0.000 1.102 630 I CA 0.711 62.096 61.300 0.142 0.000 1.385 630 I CB -0.233 37.900 38.000 0.222 0.000 1.064 630 I HN 0.228 nan 8.210 nan 0.000 0.414 631 I N 1.230 121.818 120.570 0.031 0.000 2.286 631 I HA -0.224 3.944 4.170 -0.002 0.000 0.248 631 I C 2.801 178.951 176.117 0.054 0.000 1.115 631 I CA 1.418 62.733 61.300 0.025 0.000 1.392 631 I CB -1.511 36.465 38.000 -0.040 0.000 1.065 631 I HN 0.154 nan 8.210 nan 0.000 0.418 632 A N 0.730 123.574 122.820 0.040 0.000 2.131 632 A HA -0.179 4.139 4.320 -0.002 0.000 0.220 632 A C 2.152 179.780 177.584 0.074 0.000 1.158 632 A CA 1.921 53.986 52.037 0.048 0.000 0.665 632 A CB -1.098 17.918 19.000 0.027 0.000 0.795 632 A HN 0.572 nan 8.150 nan 0.000 0.460 633 T N -2.189 112.427 114.554 0.103 0.000 3.160 633 T HA 0.021 4.370 4.350 -0.002 0.000 0.257 633 T C 0.399 175.203 174.700 0.173 0.000 1.147 633 T CA 0.454 62.636 62.100 0.137 0.000 1.064 633 T CB -0.438 68.559 68.868 0.215 0.000 0.949 633 T HN 0.343 nan 8.240 nan 0.000 0.526 634 D N 1.110 121.603 120.400 0.154 0.000 2.344 634 D HA 0.147 4.786 4.640 -0.002 0.000 0.253 634 D C 1.145 177.544 176.300 0.164 0.000 1.255 634 D CA -0.555 53.543 54.000 0.164 0.000 0.894 634 D CB 0.252 41.132 40.800 0.133 0.000 1.067 634 D HN 0.184 nan 8.370 nan 0.000 0.492 635 L N 3.390 124.722 121.223 0.183 0.000 2.189 635 L HA -0.242 4.096 4.340 -0.002 0.000 0.214 635 L C 2.315 179.347 176.870 0.271 0.000 1.097 635 L CA 1.277 56.224 54.840 0.178 0.000 0.764 635 L CB -0.300 41.881 42.059 0.203 0.000 0.900 635 L HN 0.526 nan 8.230 nan 0.000 0.436 636 A N 0.038 123.031 122.820 0.288 0.000 1.940 636 A HA -0.195 4.124 4.320 -0.002 0.000 0.219 636 A C 2.160 179.924 177.584 0.300 0.000 1.176 636 A CA 1.516 53.752 52.037 0.331 0.000 0.631 636 A CB -0.567 18.556 19.000 0.205 0.000 0.814 636 A HN 0.441 nan 8.150 nan 0.000 0.446 637 L N -2.043 119.295 121.223 0.192 0.000 2.313 637 L HA -0.097 4.242 4.340 -0.002 0.000 0.214 637 L C 2.478 179.395 176.870 0.078 0.000 1.119 637 L CA 1.058 55.971 54.840 0.123 0.000 0.809 637 L CB -0.614 41.497 42.059 0.087 0.000 0.933 637 L HN 0.615 nan 8.230 nan 0.000 0.449 638 Y N 1.000 121.264 120.300 -0.060 0.000 2.128 638 Y HA -0.296 4.253 4.550 -0.002 0.000 0.284 638 Y C 2.181 177.938 175.900 -0.239 0.000 1.154 638 Y CA 1.347 59.315 58.100 -0.219 0.000 1.149 638 Y CB -0.633 37.583 38.460 -0.407 0.000 0.976 638 Y HN -0.018 nan 8.280 nan 0.000 0.505 639 F N 0.393 120.104 119.950 -0.398 0.000 2.091 639 F HA -0.143 4.383 4.527 -0.001 0.000 0.299 639 F C 2.742 178.326 175.800 -0.360 0.000 1.103 639 F CA 1.682 59.395 58.000 -0.478 0.000 1.228 639 F CB -1.145 37.761 39.000 -0.156 0.000 0.984 639 F HN 0.153 nan 8.300 nan 0.000 0.477 640 G N -0.753 108.032 108.800 -0.025 0.000 2.402 640 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.216 640 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.216 640 G C 1.507 176.342 174.900 -0.107 0.000 1.162 640 G CA 0.868 45.941 45.100 -0.045 0.000 0.777 640 G HN 0.410 nan 8.290 nan 0.000 0.539 641 N N 0.184 118.800 118.700 -0.139 0.000 2.120 641 N HA -0.137 4.602 4.740 -0.002 0.000 0.188 641 N C 2.307 177.714 175.510 -0.171 0.000 1.024 641 N CA 0.707 53.683 53.050 -0.123 0.000 0.852 641 N CB -0.154 38.286 38.487 -0.080 0.000 1.003 641 N HN 0.111 nan 8.380 nan 0.000 0.424 642 R N 1.905 122.208 120.500 -0.328 0.000 2.066 642 R HA -0.105 4.233 4.340 -0.002 0.000 0.232 642 R C 2.084 178.274 176.300 -0.182 0.000 1.131 642 R CA 1.296 57.219 56.100 -0.295 0.000 0.955 642 R CB -0.398 29.562 30.300 -0.566 0.000 0.851 642 R HN 0.229 nan 8.270 nan 0.000 0.432 643 K N 0.154 120.449 120.400 -0.175 0.000 2.032 643 K HA -0.173 4.145 4.320 -0.002 0.000 0.209 643 K C 2.189 178.747 176.600 -0.069 0.000 1.048 643 K CA 1.508 57.740 56.287 -0.092 0.000 0.927 643 K CB 0.026 32.486 32.500 -0.067 0.000 0.712 643 K HN 0.123 nan 8.250 nan 0.000 0.441 644 Q N 0.640 120.394 119.800 -0.078 0.000 2.045 644 Q HA -0.190 4.148 4.340 -0.002 0.000 0.206 644 Q C 2.299 178.252 176.000 -0.077 0.000 0.991 644 Q CA 1.568 57.329 55.803 -0.070 0.000 0.851 644 Q CB -0.384 28.311 28.738 -0.071 0.000 0.911 644 Q HN 0.399 nan 8.270 nan 0.000 0.418 645 L N 0.487 121.661 121.223 -0.081 0.000 2.046 645 L HA -0.223 4.116 4.340 -0.002 0.000 0.208 645 L C 2.502 179.365 176.870 -0.011 0.000 1.077 645 L CA 1.237 56.037 54.840 -0.066 0.000 0.747 645 L CB -0.359 41.663 42.059 -0.063 0.000 0.896 645 L HN 0.213 nan 8.230 nan 0.000 0.432 646 E N 0.490 120.682 120.200 -0.014 0.000 2.058 646 E HA -0.280 4.069 4.350 -0.002 0.000 0.194 646 E C 1.958 178.599 176.600 0.068 0.000 0.997 646 E CA 1.564 57.987 56.400 0.038 0.000 0.801 646 E CB 0.009 29.712 29.700 0.006 0.000 0.746 646 E HN 0.287 nan 8.360 nan 0.000 0.450 647 E N -0.340 119.868 120.200 0.014 0.000 2.058 647 E HA -0.171 4.177 4.350 -0.002 0.000 0.194 647 E C 2.079 178.679 176.600 -0.000 0.000 0.997 647 E CA 1.772 58.174 56.400 0.003 0.000 0.801 647 E CB -0.192 29.498 29.700 -0.017 0.000 0.746 647 E HN 0.337 nan 8.360 nan 0.000 0.450 648 M N -0.974 118.612 119.600 -0.024 0.000 2.108 648 M HA -0.184 4.294 4.480 -0.002 0.000 0.261 648 M C 2.047 178.356 176.300 0.014 0.000 1.066 648 M CA 1.633 56.902 55.300 -0.050 0.000 1.107 648 M CB -0.391 32.102 32.600 -0.178 0.000 1.356 648 M HN 0.246 nan 8.290 nan 0.000 0.406 649 Y N 1.194 121.459 120.300 -0.057 0.000 2.163 649 Y HA -0.233 4.316 4.550 -0.002 0.000 0.288 649 Y C 2.280 178.170 175.900 -0.017 0.000 1.136 649 Y CA 1.781 59.863 58.100 -0.030 0.000 1.147 649 Y CB -0.324 38.121 38.460 -0.025 0.000 0.987 649 Y HN 0.239 nan 8.280 nan 0.000 0.509 650 Q N -0.900 118.855 119.800 -0.075 0.000 2.172 650 Q HA -0.117 4.222 4.340 -0.002 0.000 0.200 650 Q C 2.005 177.918 176.000 -0.145 0.000 0.964 650 Q CA 1.912 57.622 55.803 -0.155 0.000 0.855 650 Q CB -0.222 28.514 28.738 -0.002 0.000 0.918 650 Q HN 0.628 nan 8.270 nan 0.000 0.444 651 T N -3.553 110.947 114.554 -0.090 0.000 3.113 651 T HA 0.193 4.542 4.350 -0.002 0.000 0.256 651 T C 1.389 176.041 174.700 -0.080 0.000 1.131 651 T CA 0.523 62.583 62.100 -0.067 0.000 1.074 651 T CB 0.327 69.175 68.868 -0.034 0.000 0.944 651 T HN 0.432 nan 8.240 nan 0.000 0.516 652 G N 0.649 109.376 108.800 -0.122 0.000 2.143 652 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.249 652 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.249 652 G C 0.975 175.856 174.900 -0.032 0.000 0.981 652 G CA 0.436 45.471 45.100 -0.107 0.000 0.665 652 G HN 0.582 nan 8.290 nan 0.000 0.528 653 S N -0.800 114.898 115.700 -0.003 0.000 2.414 653 S HA 0.160 4.629 4.470 -0.002 0.000 0.227 653 S C 1.158 175.853 174.600 0.157 0.000 1.022 653 S CA 0.527 58.768 58.200 0.068 0.000 0.958 653 S CB 0.100 63.340 63.200 0.066 0.000 0.797 653 S HN 0.809 nan 8.310 nan 0.000 0.493 654 L N 3.731 125.010 121.223 0.093 0.000 2.667 654 L HA 0.013 4.352 4.340 -0.002 0.000 0.278 654 L C 0.134 177.146 176.870 0.235 0.000 1.217 654 L CA 0.778 55.713 54.840 0.158 0.000 0.935 654 L CB -0.584 41.547 42.059 0.118 0.000 1.193 654 L HN 0.221 nan 8.230 nan 0.000 0.493 655 N N 4.735 123.678 118.700 0.405 0.000 2.558 655 N HA 0.131 4.869 4.740 -0.002 0.000 0.285 655 N C 0.362 175.917 175.510 0.074 0.000 1.112 655 N CA -0.822 52.306 53.050 0.130 0.000 0.857 655 N CB 0.726 39.206 38.487 -0.010 0.000 1.376 655 N HN 0.557 nan 8.380 nan 0.000 0.526 656 L N 2.408 123.652 121.223 0.036 0.000 2.450 656 L HA -0.047 4.292 4.340 -0.002 0.000 0.224 656 L C 1.345 178.187 176.870 -0.047 0.000 1.149 656 L CA 1.031 55.865 54.840 -0.010 0.000 0.816 656 L CB -0.945 41.074 42.059 -0.067 0.000 0.932 656 L HN 0.676 nan 8.230 nan 0.000 0.449 657 N N 0.009 118.674 118.700 -0.057 0.000 2.398 657 N HA -0.063 4.676 4.740 -0.002 0.000 0.188 657 N C 0.661 176.118 175.510 -0.088 0.000 1.122 657 N CA 0.105 53.114 53.050 -0.068 0.000 0.866 657 N CB 0.067 38.516 38.487 -0.062 0.000 0.970 657 N HN 0.452 nan 8.380 nan 0.000 0.462 658 N N 1.349 119.971 118.700 -0.130 0.000 2.437 658 N HA -0.008 4.730 4.740 -0.002 0.000 0.243 658 N C 1.093 176.539 175.510 -0.107 0.000 1.041 658 N CA -0.294 52.627 53.050 -0.214 0.000 0.940 658 N CB 0.841 38.983 38.487 -0.576 0.000 1.133 658 N HN -0.174 nan 8.380 nan 0.000 0.506 659 Q N 2.220 121.981 119.800 -0.064 0.000 2.173 659 Q HA -0.240 4.098 4.340 -0.002 0.000 0.208 659 Q C 1.751 177.764 176.000 0.022 0.000 0.989 659 Q CA 2.465 58.259 55.803 -0.016 0.000 0.872 659 Q CB -0.156 28.571 28.738 -0.018 0.000 0.909 659 Q HN 0.784 nan 8.270 nan 0.000 0.420 660 S N -1.569 114.148 115.700 0.029 0.000 2.402 660 S HA -0.178 4.290 4.470 -0.002 0.000 0.229 660 S C 1.721 176.439 174.600 0.196 0.000 1.021 660 S CA 1.260 59.518 58.200 0.097 0.000 0.974 660 S CB -0.693 62.573 63.200 0.110 0.000 0.800 660 S HN 0.641 nan 8.310 nan 0.000 0.484 661 H N 1.049 120.120 119.070 0.002 0.000 2.395 661 H HA 0.159 4.713 4.556 -0.002 0.000 0.299 661 H C 2.627 177.963 175.328 0.013 0.000 1.070 661 H CA 0.912 56.965 56.048 0.008 0.000 1.356 661 H CB 0.038 29.804 29.762 0.006 0.000 1.401 661 H HN 0.353 nan 8.280 nan 0.000 0.524 662 R N 0.743 121.327 120.500 0.139 0.000 2.083 662 R HA -0.132 4.207 4.340 -0.002 0.000 0.237 662 R C 1.759 178.114 176.300 0.091 0.000 1.137 662 R CA 1.580 57.733 56.100 0.090 0.000 0.951 662 R CB -0.102 30.228 30.300 0.051 0.000 0.851 662 R HN 0.360 nan 8.270 nan 0.000 0.434 663 D N 0.142 120.585 120.400 0.072 0.000 2.123 663 D HA -0.155 4.483 4.640 -0.002 0.000 0.196 663 D C 1.994 178.323 176.300 0.047 0.000 0.992 663 D CA 1.253 55.284 54.000 0.051 0.000 0.833 663 D CB -0.156 40.664 40.800 0.033 0.000 0.954 663 D HN 0.211 nan 8.370 nan 0.000 0.455 664 R N 0.259 120.788 120.500 0.047 0.000 2.075 664 R HA -0.043 4.296 4.340 -0.002 0.000 0.232 664 R C 2.431 178.749 176.300 0.030 0.000 1.126 664 R CA 0.584 56.697 56.100 0.023 0.000 0.963 664 R CB -0.418 29.878 30.300 -0.006 0.000 0.858 664 R HN 0.095 nan 8.270 nan 0.000 0.435 665 V N 1.584 121.531 119.914 0.055 0.000 2.295 665 V HA -0.246 3.872 4.120 -0.002 0.000 0.246 665 V C 2.285 178.433 176.094 0.091 0.000 1.049 665 V CA 1.736 64.081 62.300 0.075 0.000 1.024 665 V CB -0.374 31.516 31.823 0.112 0.000 0.648 665 V HN 0.282 nan 8.190 nan 0.000 0.447 666 I N 0.605 121.239 120.570 0.107 0.000 2.286 666 I HA -0.177 3.992 4.170 -0.002 0.000 0.248 666 I C 2.561 178.694 176.117 0.027 0.000 1.115 666 I CA 1.630 62.977 61.300 0.078 0.000 1.392 666 I CB -0.876 37.172 38.000 0.081 0.000 1.065 666 I HN 0.423 nan 8.210 nan 0.000 0.418 667 G N 0.943 109.759 108.800 0.027 0.000 2.418 667 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.217 667 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.217 667 G C 1.638 176.544 174.900 0.011 0.000 1.158 667 G CA 0.517 45.627 45.100 0.016 0.000 0.771 667 G HN 0.254 nan 8.290 nan 0.000 0.545 668 L N 0.253 121.483 121.223 0.012 0.000 2.093 668 L HA 0.163 4.502 4.340 -0.002 0.000 0.208 668 L C 2.856 179.702 176.870 -0.041 0.000 1.085 668 L CA 1.456 56.295 54.840 -0.002 0.000 0.755 668 L CB -0.324 41.733 42.059 -0.004 0.000 0.904 668 L HN 0.229 nan 8.230 nan 0.000 0.435 669 M N -1.848 117.739 119.600 -0.022 0.000 2.108 669 M HA -0.255 4.224 4.480 -0.002 0.000 0.261 669 M C 2.086 178.351 176.300 -0.059 0.000 1.066 669 M CA 1.647 56.926 55.300 -0.036 0.000 1.107 669 M CB -0.320 32.252 32.600 -0.048 0.000 1.356 669 M HN 0.252 nan 8.290 nan 0.000 0.406 670 M N -0.599 118.966 119.600 -0.058 0.000 2.117 670 M HA -0.128 4.351 4.480 -0.002 0.000 0.262 670 M C 2.200 178.441 176.300 -0.097 0.000 1.065 670 M CA 1.773 57.026 55.300 -0.078 0.000 1.114 670 M CB -1.622 30.948 32.600 -0.049 0.000 1.361 670 M HN 0.259 nan 8.290 nan 0.000 0.408 671 T N 1.340 115.837 114.554 -0.094 0.000 2.684 671 T HA -0.100 4.249 4.350 -0.002 0.000 0.267 671 T C 1.936 176.512 174.700 -0.207 0.000 1.036 671 T CA 1.786 63.792 62.100 -0.157 0.000 1.148 671 T CB -0.415 68.318 68.868 -0.224 0.000 0.863 671 T HN 0.485 nan 8.240 nan 0.000 0.436 672 A N 0.690 123.380 122.820 -0.217 0.000 1.883 672 A HA -0.167 4.151 4.320 -0.002 0.000 0.217 672 A C 2.733 180.348 177.584 0.053 0.000 1.186 672 A CA 1.813 53.740 52.037 -0.184 0.000 0.624 672 A CB -1.361 17.595 19.000 -0.073 0.000 0.822 672 A HN 0.650 nan 8.150 nan 0.000 0.444 673 C N -1.012 118.289 119.300 0.002 0.000 2.446 673 C HA -0.059 4.399 4.460 -0.002 0.000 0.277 673 C C 2.477 177.449 174.990 -0.029 0.000 1.275 673 C CA 1.051 60.070 59.018 0.002 0.000 1.727 673 C CB -1.162 26.540 27.740 -0.064 0.000 2.010 673 C HN 0.688 nan 8.230 nan 0.000 0.486 674 D N 0.796 121.148 120.400 -0.080 0.000 2.149 674 D HA -0.087 4.552 4.640 -0.002 0.000 0.198 674 D C 1.704 178.108 176.300 0.173 0.000 0.990 674 D CA 1.162 55.155 54.000 -0.010 0.000 0.839 674 D CB -0.173 40.628 40.800 0.002 0.000 0.948 674 D HN 0.451 nan 8.370 nan 0.000 0.460 675 L N 0.416 121.714 121.223 0.125 0.000 2.592 675 L HA 0.098 4.437 4.340 -0.002 0.000 0.227 675 L C 2.462 179.475 176.870 0.239 0.000 1.127 675 L CA 0.063 55.014 54.840 0.186 0.000 0.884 675 L CB -0.274 41.848 42.059 0.105 0.000 1.065 675 L HN 0.204 nan 8.230 nan 0.000 0.457 676 C N -0.992 118.444 119.300 0.227 0.000 2.388 676 C HA -0.162 4.297 4.460 -0.002 0.000 0.299 676 C C 3.036 178.115 174.990 0.149 0.000 1.390 676 C CA 0.605 59.741 59.018 0.196 0.000 1.808 676 C CB -1.450 26.387 27.740 0.162 0.000 1.831 676 C HN 0.678 nan 8.230 nan 0.000 0.548 677 S N 1.893 117.691 115.700 0.164 0.000 2.442 677 S HA -0.143 4.326 4.470 -0.002 0.000 0.236 677 S C 1.552 176.249 174.600 0.162 0.000 1.007 677 S CA 1.508 59.792 58.200 0.140 0.000 0.965 677 S CB -1.068 62.220 63.200 0.147 0.000 0.773 677 S HN 1.423 nan 8.310 nan 0.000 0.504 678 V N 0.575 120.599 119.914 0.184 0.000 3.573 678 V HA 0.209 4.328 4.120 -0.002 0.000 0.270 678 V C 1.714 177.907 176.094 0.164 0.000 1.221 678 V CA 1.094 63.539 62.300 0.242 0.000 1.163 678 V CB -1.358 30.515 31.823 0.084 0.000 0.847 678 V HN 0.736 nan 8.190 nan 0.000 0.468 679 T N -3.516 111.076 114.554 0.064 0.000 3.129 679 T HA 0.346 4.695 4.350 -0.002 0.000 0.267 679 T C 0.602 175.352 174.700 0.083 0.000 1.018 679 T CA -0.494 61.593 62.100 -0.022 0.000 0.903 679 T CB 0.188 68.935 68.868 -0.201 0.000 1.067 679 T HN 0.356 nan 8.240 nan 0.000 0.549 680 K N 1.125 121.600 120.400 0.125 0.000 2.240 680 K HA 0.528 4.847 4.320 -0.002 0.000 0.237 680 K C 0.478 177.159 176.600 0.136 0.000 1.027 680 K CA -1.065 55.303 56.287 0.135 0.000 0.937 680 K CB 0.767 33.320 32.500 0.089 0.000 1.171 680 K HN 0.225 nan 8.250 nan 0.000 0.479 681 L N 1.351 122.644 121.223 0.116 0.000 2.483 681 L HA -0.056 4.282 4.340 -0.002 0.000 0.276 681 L C 2.093 179.042 176.870 0.131 0.000 1.213 681 L CA -0.059 54.845 54.840 0.107 0.000 0.843 681 L CB 0.243 42.342 42.059 0.066 0.000 1.107 681 L HN 0.708 nan 8.230 nan 0.000 0.487 682 W N 4.327 125.602 121.300 -0.042 0.000 2.290 682 W HA -0.198 4.460 4.660 -0.003 0.000 0.323 682 W C -0.870 175.594 176.519 -0.091 0.000 1.260 682 W CA 1.641 58.933 57.345 -0.088 0.000 1.266 682 W CB -1.095 28.285 29.460 -0.133 0.000 1.149 682 W HN 0.504 nan 8.180 nan 0.000 0.482 683 P HA -0.191 nan 4.420 nan 0.000 0.216 683 P C 1.789 178.888 177.300 -0.335 0.000 1.150 683 P CA 2.033 64.890 63.100 -0.405 0.000 0.837 683 P CB -0.249 31.349 31.700 -0.169 0.000 0.786 684 V N -0.796 119.002 119.914 -0.194 0.000 2.323 684 V HA -0.201 3.918 4.120 -0.002 0.000 0.244 684 V C 2.299 178.306 176.094 -0.145 0.000 1.041 684 V CA 2.397 64.616 62.300 -0.136 0.000 1.025 684 V CB -1.732 30.052 31.823 -0.064 0.000 0.656 684 V HN 0.167 nan 8.190 nan 0.000 0.451 685 T N -0.339 114.136 114.554 -0.132 0.000 2.684 685 T HA -0.268 4.081 4.350 -0.002 0.000 0.267 685 T C 1.964 176.549 174.700 -0.192 0.000 1.036 685 T CA 1.960 64.028 62.100 -0.054 0.000 1.148 685 T CB -0.205 68.737 68.868 0.123 0.000 0.863 685 T HN 0.422 nan 8.240 nan 0.000 0.436 686 K N 0.610 120.648 120.400 -0.602 0.000 2.057 686 K HA -0.003 4.316 4.320 -0.002 0.000 0.207 686 K C 2.282 178.706 176.600 -0.293 0.000 1.049 686 K CA 1.025 56.919 56.287 -0.655 0.000 0.931 686 K CB -0.274 31.511 32.500 -1.191 0.000 0.714 686 K HN 0.288 nan 8.250 nan 0.000 0.440 687 L N 0.389 121.455 121.223 -0.262 0.000 2.046 687 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 687 L C 2.383 179.191 176.870 -0.103 0.000 1.077 687 L CA 1.569 56.316 54.840 -0.154 0.000 0.747 687 L CB -0.595 41.383 42.059 -0.135 0.000 0.896 687 L HN 0.281 nan 8.230 nan 0.000 0.432 688 T N -0.202 114.299 114.554 -0.088 0.000 2.821 688 T HA -0.120 4.228 4.350 -0.002 0.000 0.267 688 T C 2.025 176.653 174.700 -0.119 0.000 1.046 688 T CA 1.123 63.188 62.100 -0.059 0.000 1.139 688 T CB -0.201 68.665 68.868 -0.002 0.000 0.871 688 T HN 0.438 nan 8.240 nan 0.000 0.454 689 A N 2.329 125.114 122.820 -0.058 0.000 1.908 689 A HA -0.214 4.105 4.320 -0.002 0.000 0.218 689 A C 2.115 179.671 177.584 -0.047 0.000 1.181 689 A CA 1.977 54.011 52.037 -0.004 0.000 0.627 689 A CB -0.941 18.199 19.000 0.234 0.000 0.818 689 A HN 0.657 nan 8.150 nan 0.000 0.445 690 N N -0.245 118.417 118.700 -0.064 0.000 2.166 690 N HA -0.154 4.584 4.740 -0.002 0.000 0.186 690 N C 1.025 176.437 175.510 -0.164 0.000 1.019 690 N CA 1.192 54.193 53.050 -0.081 0.000 0.856 690 N CB -0.211 38.255 38.487 -0.034 0.000 0.993 690 N HN 0.430 nan 8.380 nan 0.000 0.426 691 D N 1.098 121.393 120.400 -0.175 0.000 2.117 691 D HA -0.057 4.582 4.640 -0.002 0.000 0.198 691 D C 2.002 178.052 176.300 -0.417 0.000 0.982 691 D CA 0.677 54.560 54.000 -0.195 0.000 0.828 691 D CB -0.213 40.541 40.800 -0.077 0.000 0.967 691 D HN 0.274 nan 8.370 nan 0.000 0.464 692 I N -0.017 120.138 120.570 -0.692 0.000 2.163 692 I HA -0.316 3.853 4.170 -0.002 0.000 0.243 692 I C 2.103 177.416 176.117 -1.340 0.000 1.085 692 I CA 1.176 61.713 61.300 -1.272 0.000 1.347 692 I CB -0.317 36.865 38.000 -1.362 0.000 1.044 692 I HN 0.014 nan 8.210 nan 0.000 0.408 693 Y N 0.606 120.316 120.300 -0.983 0.000 2.352 693 Y HA -0.123 4.426 4.550 -0.002 0.000 0.292 693 Y C 2.563 177.786 175.900 -1.128 0.000 1.136 693 Y CA 1.002 58.408 58.100 -1.157 0.000 1.227 693 Y CB -0.567 37.056 38.460 -1.396 0.000 0.991 693 Y HN 0.119 nan 8.280 nan 0.000 0.545 694 A N 0.201 122.692 122.820 -0.548 0.000 1.908 694 A HA -0.220 4.099 4.320 -0.002 0.000 0.218 694 A C 2.098 179.578 177.584 -0.173 0.000 1.181 694 A CA 1.936 53.864 52.037 -0.181 0.000 0.627 694 A CB -0.491 18.458 19.000 -0.084 0.000 0.818 694 A HN 0.491 nan 8.150 nan 0.000 0.445 695 E N -1.127 118.873 120.200 -0.333 0.000 2.072 695 E HA -0.129 4.219 4.350 -0.002 0.000 0.191 695 E C 1.771 178.267 176.600 -0.174 0.000 0.985 695 E CA 0.985 57.227 56.400 -0.264 0.000 0.801 695 E CB -0.292 29.234 29.700 -0.289 0.000 0.750 695 E HN 0.617 nan 8.360 nan 0.000 0.452 696 F N 0.282 120.022 119.950 -0.350 0.000 2.069 696 F HA -0.227 4.299 4.527 -0.001 0.000 0.298 696 F C 2.161 177.915 175.800 -0.077 0.000 1.113 696 F CA 0.757 58.572 58.000 -0.308 0.000 1.214 696 F CB -1.094 37.572 39.000 -0.557 0.000 0.978 696 F HN 0.192 nan 8.300 nan 0.000 0.474 697 W N 0.150 121.545 121.300 0.157 0.000 2.374 697 W HA -0.018 4.640 4.660 -0.003 0.000 0.288 697 W C 2.581 179.119 176.519 0.031 0.000 1.218 697 W CA 1.175 58.580 57.345 0.099 0.000 1.245 697 W CB -1.721 27.800 29.460 0.102 0.000 1.126 697 W HN 0.018 nan 8.180 nan 0.000 0.545 698 A N 0.188 123.117 122.820 0.181 0.000 1.930 698 A HA -0.222 4.096 4.320 -0.002 0.000 0.217 698 A C 1.985 179.543 177.584 -0.043 0.000 1.175 698 A CA 1.890 53.952 52.037 0.042 0.000 0.627 698 A CB -0.831 18.135 19.000 -0.057 0.000 0.815 698 A HN 0.365 nan 8.150 nan 0.000 0.443 699 E N -0.422 119.716 120.200 -0.104 0.000 2.072 699 E HA -0.094 4.254 4.350 -0.002 0.000 0.191 699 E C 2.046 178.686 176.600 0.067 0.000 0.985 699 E CA 1.046 57.352 56.400 -0.156 0.000 0.801 699 E CB -0.461 29.156 29.700 -0.138 0.000 0.750 699 E HN 0.481 nan 8.360 nan 0.000 0.452 700 G N 0.897 109.780 108.800 0.138 0.000 2.440 700 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.218 700 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.218 700 G C 1.186 176.179 174.900 0.156 0.000 1.154 700 G CA 1.093 46.300 45.100 0.178 0.000 0.767 700 G HN 0.269 nan 8.290 nan 0.000 0.552 701 D N 0.626 121.105 120.400 0.132 0.000 2.144 701 D HA -0.069 4.569 4.640 -0.002 0.000 0.199 701 D C 2.399 178.769 176.300 0.116 0.000 0.984 701 D CA 0.772 54.836 54.000 0.107 0.000 0.834 701 D CB -0.110 40.743 40.800 0.089 0.000 0.955 701 D HN 0.232 nan 8.370 nan 0.000 0.465 702 E N 0.246 120.522 120.200 0.127 0.000 2.106 702 E HA -0.057 4.292 4.350 -0.002 0.000 0.192 702 E C 2.261 178.976 176.600 0.191 0.000 0.984 702 E CA 0.380 56.874 56.400 0.157 0.000 0.806 702 E CB -0.217 29.606 29.700 0.205 0.000 0.750 702 E HN 0.399 nan 8.360 nan 0.000 0.458 703 M N 0.505 120.253 119.600 0.247 0.000 2.117 703 M HA -0.173 4.306 4.480 -0.002 0.000 0.262 703 M C 2.174 178.616 176.300 0.237 0.000 1.065 703 M CA 1.482 56.968 55.300 0.309 0.000 1.114 703 M CB -0.237 32.579 32.600 0.360 0.000 1.361 703 M HN -0.045 nan 8.290 nan 0.000 0.408 704 K N 0.455 120.960 120.400 0.175 0.000 2.063 704 K HA -0.168 4.150 4.320 -0.002 0.000 0.208 704 K C 1.860 178.531 176.600 0.119 0.000 1.048 704 K CA 1.385 57.751 56.287 0.131 0.000 0.928 704 K CB -0.216 32.344 32.500 0.101 0.000 0.713 704 K HN 0.339 nan 8.250 nan 0.000 0.442 705 K N 0.675 121.145 120.400 0.116 0.000 2.280 705 K HA -0.068 4.251 4.320 -0.002 0.000 0.202 705 K C 1.558 178.224 176.600 0.109 0.000 1.047 705 K CA 0.840 57.185 56.287 0.097 0.000 0.942 705 K CB 0.014 32.567 32.500 0.088 0.000 0.739 705 K HN 0.148 nan 8.250 nan 0.000 0.457 706 L N -0.095 121.218 121.223 0.150 0.000 2.628 706 L HA 0.174 4.512 4.340 -0.002 0.000 0.229 706 L C 0.687 177.672 176.870 0.193 0.000 1.137 706 L CA -0.038 54.915 54.840 0.189 0.000 0.909 706 L CB 0.178 42.402 42.059 0.275 0.000 1.137 706 L HN 0.348 nan 8.230 nan 0.000 0.470 707 G N 1.458 110.347 108.800 0.147 0.000 2.182 707 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.248 707 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.248 707 G C -0.106 174.860 174.900 0.110 0.000 1.042 707 G CA -0.138 45.027 45.100 0.109 0.000 0.775 707 G HN 0.334 nan 8.290 nan 0.000 0.501 708 I N 0.087 120.750 120.570 0.155 0.000 2.534 708 I HA 0.211 4.380 4.170 -0.002 0.000 0.286 708 I C 0.198 176.405 176.117 0.149 0.000 1.094 708 I CA -0.831 60.553 61.300 0.139 0.000 1.055 708 I CB 1.743 39.841 38.000 0.162 0.000 1.225 708 I HN 0.084 nan 8.210 nan 0.000 0.435 709 Q N 7.115 126.976 119.800 0.103 0.000 2.289 709 Q HA 0.221 4.560 4.340 -0.002 0.000 0.273 709 Q C -2.109 173.957 176.000 0.109 0.000 1.029 709 Q CA -1.246 54.614 55.803 0.096 0.000 0.896 709 Q CB 0.386 29.163 28.738 0.066 0.000 1.182 709 Q HN 0.342 nan 8.270 nan 0.000 0.385 710 P HA 0.172 nan 4.420 nan 0.000 0.278 710 P C -0.189 177.167 177.300 0.092 0.000 1.258 710 P CA -0.546 62.631 63.100 0.128 0.000 0.811 710 P CB 0.717 32.509 31.700 0.153 0.000 1.063 711 I N -2.359 118.256 120.570 0.075 0.000 2.993 711 I HA 0.106 4.274 4.170 -0.002 0.000 0.286 711 I C -1.605 174.550 176.117 0.064 0.000 1.215 711 I CA -1.759 59.571 61.300 0.049 0.000 1.393 711 I CB -0.611 37.398 38.000 0.016 0.000 1.371 711 I HN 0.116 nan 8.210 nan 0.000 0.602 712 P HA -0.227 nan 4.420 nan 0.000 0.216 712 P C 1.865 179.252 177.300 0.145 0.000 1.153 712 P CA 1.668 64.823 63.100 0.091 0.000 0.858 712 P CB -0.016 31.728 31.700 0.073 0.000 0.789 713 M N -1.861 117.795 119.600 0.095 0.000 2.202 713 M HA -0.146 4.333 4.480 -0.002 0.000 0.262 713 M C 1.401 177.798 176.300 0.161 0.000 1.063 713 M CA 1.856 57.221 55.300 0.108 0.000 1.097 713 M CB -0.293 32.218 32.600 -0.147 0.000 1.382 713 M HN -0.081 nan 8.290 nan 0.000 0.413 714 M N -0.544 119.123 119.600 0.112 0.000 2.453 714 M HA 0.083 4.562 4.480 -0.002 0.000 0.239 714 M C -0.377 176.159 176.300 0.392 0.000 1.151 714 M CA -0.042 55.397 55.300 0.231 0.000 0.989 714 M CB 0.076 32.733 32.600 0.095 0.000 1.548 714 M HN -0.046 nan 8.290 nan 0.000 0.479 715 D N 1.447 122.056 120.400 0.348 0.000 2.412 715 D HA 0.121 4.760 4.640 -0.002 0.000 0.224 715 D C 0.955 177.268 176.300 0.023 0.000 1.093 715 D CA -0.152 53.959 54.000 0.186 0.000 0.850 715 D CB 0.907 41.772 40.800 0.108 0.000 1.046 715 D HN 0.359 nan 8.370 nan 0.000 0.507 716 R N 2.090 122.444 120.500 -0.242 0.000 2.357 716 R HA -0.010 4.329 4.340 -0.002 0.000 0.202 716 R C -0.043 175.947 176.300 -0.516 0.000 1.047 716 R CA 0.637 56.199 56.100 -0.896 0.000 1.034 716 R CB 0.213 30.054 30.300 -0.764 0.000 0.875 716 R HN 0.095 nan 8.270 nan 0.000 0.473 717 D N 0.987 121.247 120.400 -0.233 0.000 2.339 717 D HA 0.054 4.693 4.640 -0.002 0.000 0.217 717 D C 0.082 176.323 176.300 -0.098 0.000 1.050 717 D CA 0.566 54.477 54.000 -0.148 0.000 0.856 717 D CB 0.499 41.254 40.800 -0.075 0.000 0.922 717 D HN 0.314 nan 8.370 nan 0.000 0.518 718 K N 0.266 120.617 120.400 -0.082 0.000 2.934 718 K HA 0.204 4.522 4.320 -0.002 0.000 0.210 718 K C 1.042 177.659 176.600 0.028 0.000 1.122 718 K CA -0.149 56.135 56.287 -0.006 0.000 1.033 718 K CB 0.996 33.524 32.500 0.046 0.000 0.779 718 K HN -0.122 nan 8.250 nan 0.000 0.459 719 K N 0.742 121.115 120.400 -0.045 0.000 2.152 719 K HA -0.161 4.157 4.320 -0.002 0.000 0.206 719 K C 0.797 177.424 176.600 0.045 0.000 1.048 719 K CA 1.348 57.650 56.287 0.025 0.000 0.933 719 K CB 0.040 32.483 32.500 -0.095 0.000 0.721 719 K HN 0.145 nan 8.250 nan 0.000 0.447 720 D N 1.236 121.647 120.400 0.019 0.000 2.265 720 D HA -0.147 4.492 4.640 -0.002 0.000 0.208 720 D C 1.187 177.511 176.300 0.041 0.000 0.977 720 D CA 1.135 55.152 54.000 0.029 0.000 0.871 720 D CB -0.017 40.794 40.800 0.018 0.000 0.925 720 D HN 0.370 nan 8.370 nan 0.000 0.485 721 E N -0.298 119.932 120.200 0.050 0.000 2.489 721 E HA 0.001 4.350 4.350 -0.002 0.000 0.193 721 E C 1.982 178.607 176.600 0.041 0.000 1.057 721 E CA -0.173 56.258 56.400 0.052 0.000 0.866 721 E CB 0.538 30.276 29.700 0.065 0.000 0.916 721 E HN 0.076 nan 8.360 nan 0.000 0.500 722 V N 1.679 121.604 119.914 0.018 0.000 2.255 722 V HA -0.229 3.890 4.120 -0.002 0.000 0.247 722 V C -0.708 175.300 176.094 -0.143 0.000 1.051 722 V CA 2.063 64.300 62.300 -0.105 0.000 1.018 722 V CB -1.413 30.245 31.823 -0.275 0.000 0.641 722 V HN 0.219 nan 8.190 nan 0.000 0.445 723 P HA -0.210 nan 4.420 nan 0.000 0.215 723 P C 1.788 179.062 177.300 -0.043 0.000 1.157 723 P CA 1.534 64.646 63.100 0.020 0.000 0.874 723 P CB -0.024 31.784 31.700 0.181 0.000 0.790 724 Q N -0.377 119.425 119.800 0.002 0.000 2.124 724 Q HA -0.069 4.269 4.340 -0.002 0.000 0.202 724 Q C 2.164 178.163 176.000 -0.000 0.000 0.977 724 Q CA 2.112 57.922 55.803 0.011 0.000 0.850 724 Q CB -1.441 27.315 28.738 0.030 0.000 0.901 724 Q HN 0.180 nan 8.270 nan 0.000 0.429 725 G N -0.271 108.526 108.800 -0.004 0.000 2.422 725 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.218 725 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.218 725 G C 1.328 176.243 174.900 0.025 0.000 1.146 725 G CA 0.537 45.659 45.100 0.036 0.000 0.769 725 G HN 0.264 nan 8.290 nan 0.000 0.547 726 Q N -0.380 119.324 119.800 -0.160 0.000 2.119 726 Q HA 0.015 4.354 4.340 -0.002 0.000 0.201 726 Q C 2.580 178.512 176.000 -0.114 0.000 0.972 726 Q CA 0.604 56.229 55.803 -0.297 0.000 0.847 726 Q CB -0.498 27.483 28.738 -1.260 0.000 0.903 726 Q HN 0.457 nan 8.270 nan 0.000 0.433 727 L N 0.505 121.647 121.223 -0.134 0.000 2.012 727 L HA -0.087 4.251 4.340 -0.002 0.000 0.210 727 L C 2.127 179.065 176.870 0.114 0.000 1.073 727 L CA 2.325 57.160 54.840 -0.008 0.000 0.748 727 L CB -1.085 40.984 42.059 0.016 0.000 0.891 727 L HN 0.224 nan 8.230 nan 0.000 0.431 728 G N -1.422 107.446 108.800 0.113 0.000 2.421 728 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.216 728 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.216 728 G C 1.590 176.612 174.900 0.203 0.000 1.171 728 G CA 0.860 46.044 45.100 0.140 0.000 0.775 728 G HN 0.453 nan 8.290 nan 0.000 0.543 729 F N 0.355 120.378 119.950 0.122 0.000 2.134 729 F HA -0.042 4.484 4.527 -0.003 0.000 0.299 729 F C 2.431 178.331 175.800 0.168 0.000 1.097 729 F CA 1.080 59.162 58.000 0.136 0.000 1.264 729 F CB -0.158 38.910 39.000 0.114 0.000 1.001 729 F HN 0.163 nan 8.300 nan 0.000 0.479 730 Y N 0.712 121.049 120.300 0.062 0.000 2.200 730 Y HA -0.204 4.345 4.550 -0.002 0.000 0.290 730 Y C 2.486 178.370 175.900 -0.026 0.000 1.137 730 Y CA 1.729 59.839 58.100 0.017 0.000 1.163 730 Y CB -1.044 37.501 38.460 0.141 0.000 0.988 730 Y HN 0.088 nan 8.280 nan 0.000 0.518 731 N N -0.507 118.300 118.700 0.179 0.000 2.188 731 N HA -0.094 4.644 4.740 -0.002 0.000 0.184 731 N C 1.845 177.394 175.510 0.065 0.000 1.018 731 N CA 1.318 54.434 53.050 0.111 0.000 0.858 731 N CB -0.357 38.193 38.487 0.105 0.000 0.989 731 N HN 0.349 nan 8.380 nan 0.000 0.426 732 A N -0.169 122.682 122.820 0.050 0.000 2.081 732 A HA 0.186 4.504 4.320 -0.002 0.000 0.214 732 A C 2.048 179.674 177.584 0.070 0.000 1.158 732 A CA 0.588 52.684 52.037 0.098 0.000 0.724 732 A CB 0.291 19.386 19.000 0.157 0.000 0.826 732 A HN 0.089 nan 8.150 nan 0.000 0.463 733 V N -1.837 117.933 119.914 -0.240 0.000 3.264 733 V HA 0.201 4.320 4.120 -0.002 0.000 0.217 733 V C 2.679 178.409 176.094 -0.605 0.000 1.236 733 V CA 0.696 62.685 62.300 -0.519 0.000 1.287 733 V CB -0.921 30.265 31.823 -1.062 0.000 1.241 733 V HN 0.380 nan 8.190 nan 0.000 0.518 734 A N 0.910 123.309 122.820 -0.702 0.000 1.859 734 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 734 A C 2.119 179.614 177.584 -0.148 0.000 1.198 734 A CA 2.234 54.007 52.037 -0.440 0.000 0.629 734 A CB -0.696 18.036 19.000 -0.445 0.000 0.830 734 A HN 0.394 nan 8.150 nan 0.000 0.446 735 I N 0.198 120.751 120.570 -0.028 0.000 2.118 735 I HA -0.180 3.988 4.170 -0.002 0.000 0.241 735 I C -0.287 175.851 176.117 0.035 0.000 1.070 735 I CA 1.851 63.199 61.300 0.081 0.000 1.327 735 I CB -2.530 35.534 38.000 0.106 0.000 1.034 735 I HN 0.187 nan 8.210 nan 0.000 0.405 736 P HA -0.135 nan 4.420 nan 0.000 0.215 736 P C 2.208 179.505 177.300 -0.005 0.000 1.153 736 P CA 1.317 64.432 63.100 0.024 0.000 0.853 736 P CB -0.101 31.643 31.700 0.073 0.000 0.788 737 C N -1.319 117.922 119.300 -0.099 0.000 2.413 737 C HA -0.209 4.250 4.460 -0.002 0.000 0.278 737 C C 2.477 177.298 174.990 -0.283 0.000 1.224 737 C CA 1.025 59.897 59.018 -0.243 0.000 1.732 737 C CB -1.966 25.357 27.740 -0.695 0.000 2.050 737 C HN 0.179 nan 8.230 nan 0.000 0.463 738 Y N 0.951 121.199 120.300 -0.087 0.000 2.352 738 Y HA -0.103 4.446 4.550 -0.002 0.000 0.292 738 Y C 2.832 178.685 175.900 -0.078 0.000 1.136 738 Y CA 1.699 59.746 58.100 -0.089 0.000 1.227 738 Y CB -0.633 37.771 38.460 -0.093 0.000 0.991 738 Y HN 0.357 nan 8.280 nan 0.000 0.545 739 T N -1.025 113.565 114.554 0.060 0.000 2.737 739 T HA -0.159 4.189 4.350 -0.002 0.000 0.265 739 T C 1.906 176.575 174.700 -0.051 0.000 1.038 739 T CA 1.969 64.076 62.100 0.013 0.000 1.144 739 T CB -0.482 68.395 68.868 0.015 0.000 0.866 739 T HN 0.334 nan 8.240 nan 0.000 0.434 740 T N 2.261 116.775 114.554 -0.067 0.000 2.821 740 T HA 0.022 4.371 4.350 -0.002 0.000 0.267 740 T C 1.898 176.511 174.700 -0.144 0.000 1.046 740 T CA 0.641 62.665 62.100 -0.126 0.000 1.139 740 T CB -0.402 68.413 68.868 -0.088 0.000 0.871 740 T HN 0.093 nan 8.240 nan 0.000 0.454 741 L N 1.154 122.326 121.223 -0.085 0.000 2.046 741 L HA -0.067 4.271 4.340 -0.002 0.000 0.208 741 L C 2.494 179.328 176.870 -0.060 0.000 1.077 741 L CA 1.799 56.605 54.840 -0.057 0.000 0.747 741 L CB -1.138 40.908 42.059 -0.021 0.000 0.896 741 L HN 0.156 nan 8.230 nan 0.000 0.432 742 T N -0.893 113.629 114.554 -0.054 0.000 2.788 742 T HA -0.225 4.124 4.350 -0.002 0.000 0.268 742 T C 1.834 176.472 174.700 -0.103 0.000 1.044 742 T CA 1.687 63.752 62.100 -0.058 0.000 1.139 742 T CB -0.142 68.703 68.868 -0.040 0.000 0.867 742 T HN 0.454 nan 8.240 nan 0.000 0.454 743 Q N 0.040 119.716 119.800 -0.206 0.000 2.084 743 Q HA -0.012 4.327 4.340 -0.002 0.000 0.202 743 Q C 2.276 178.051 176.000 -0.376 0.000 0.978 743 Q CA 1.348 56.911 55.803 -0.400 0.000 0.844 743 Q CB -0.232 28.005 28.738 -0.835 0.000 0.898 743 Q HN 0.525 nan 8.270 nan 0.000 0.426 744 I N -0.239 120.155 120.570 -0.295 0.000 2.333 744 I HA -0.133 4.036 4.170 -0.002 0.000 0.246 744 I C 0.507 176.615 176.117 -0.015 0.000 1.106 744 I CA 0.747 61.975 61.300 -0.120 0.000 1.411 744 I CB 0.315 38.270 38.000 -0.074 0.000 1.082 744 I HN 0.072 nan 8.210 nan 0.000 0.420 745 L N 1.244 122.464 121.223 -0.005 0.000 2.445 745 L HA 0.275 4.613 4.340 -0.002 0.000 0.252 745 L C -1.865 175.023 176.870 0.029 0.000 1.105 745 L CA -1.423 53.445 54.840 0.046 0.000 0.943 745 L CB 0.924 43.042 42.059 0.098 0.000 1.277 745 L HN -0.165 nan 8.230 nan 0.000 0.465 746 P HA -0.155 nan 4.420 nan 0.000 0.218 746 P C -1.350 175.970 177.300 0.034 0.000 1.152 746 P CA 1.377 64.491 63.100 0.023 0.000 0.857 746 P CB -0.563 31.158 31.700 0.036 0.000 0.787 747 P HA -0.105 nan 4.420 nan 0.000 0.228 747 P C 1.066 178.428 177.300 0.105 0.000 1.151 747 P CA 1.591 64.756 63.100 0.110 0.000 0.770 747 P CB -0.831 30.955 31.700 0.144 0.000 0.786 748 T N -4.494 110.060 114.554 -0.001 0.000 3.169 748 T HA 0.067 4.416 4.350 -0.002 0.000 0.250 748 T C 1.542 176.053 174.700 -0.315 0.000 1.111 748 T CA -0.066 61.884 62.100 -0.250 0.000 1.010 748 T CB -0.570 68.209 68.868 -0.147 0.000 0.984 748 T HN 0.137 nan 8.240 nan 0.000 0.537 749 E N 2.024 122.135 120.200 -0.147 0.000 2.187 749 E HA -0.120 4.229 4.350 -0.002 0.000 0.199 749 E C -0.832 175.673 176.600 -0.159 0.000 1.004 749 E CA 1.188 57.520 56.400 -0.112 0.000 0.813 749 E CB -0.720 28.956 29.700 -0.040 0.000 0.736 749 E HN 0.454 nan 8.360 nan 0.000 0.468 750 P HA -0.155 nan 4.420 nan 0.000 0.219 750 P C 1.045 178.196 177.300 -0.247 0.000 1.146 750 P CA 1.042 64.050 63.100 -0.153 0.000 0.808 750 P CB 0.007 31.693 31.700 -0.023 0.000 0.779 751 L N -1.689 119.256 121.223 -0.463 0.000 2.056 751 L HA -0.149 4.189 4.340 -0.002 0.000 0.207 751 L C 2.301 178.882 176.870 -0.482 0.000 1.078 751 L CA 0.939 55.469 54.840 -0.517 0.000 0.749 751 L CB -0.978 40.711 42.059 -0.617 0.000 0.901 751 L HN 0.023 nan 8.230 nan 0.000 0.433 752 L N 0.387 121.445 121.223 -0.275 0.000 2.027 752 L HA -0.215 4.124 4.340 -0.002 0.000 0.206 752 L C 2.563 179.385 176.870 -0.080 0.000 1.074 752 L CA 1.834 56.604 54.840 -0.116 0.000 0.745 752 L CB -0.680 41.370 42.059 -0.015 0.000 0.898 752 L HN 0.138 nan 8.230 nan 0.000 0.433 753 K N -0.574 119.782 120.400 -0.074 0.000 2.063 753 K HA -0.204 4.115 4.320 -0.002 0.000 0.208 753 K C 1.949 178.536 176.600 -0.023 0.000 1.048 753 K CA 1.559 57.826 56.287 -0.032 0.000 0.928 753 K CB -0.272 32.214 32.500 -0.024 0.000 0.713 753 K HN 0.467 nan 8.250 nan 0.000 0.442 754 A N 0.858 123.647 122.820 -0.051 0.000 1.898 754 A HA -0.195 4.124 4.320 -0.002 0.000 0.216 754 A C 2.485 180.086 177.584 0.028 0.000 1.181 754 A CA 1.625 53.656 52.037 -0.011 0.000 0.620 754 A CB -1.252 17.735 19.000 -0.021 0.000 0.819 754 A HN 0.657 nan 8.150 nan 0.000 0.442 755 C N -0.303 118.972 119.300 -0.041 0.000 2.429 755 C HA -0.095 4.364 4.460 -0.002 0.000 0.277 755 C C 2.889 178.011 174.990 0.220 0.000 1.262 755 C CA 1.386 60.455 59.018 0.085 0.000 1.733 755 C CB -1.362 26.361 27.740 -0.029 0.000 2.010 755 C HN 0.645 nan 8.230 nan 0.000 0.483 756 R N 0.439 121.012 120.500 0.121 0.000 2.081 756 R HA -0.106 4.233 4.340 -0.002 0.000 0.235 756 R C 1.861 178.210 176.300 0.081 0.000 1.131 756 R CA 1.923 58.092 56.100 0.116 0.000 0.960 756 R CB -0.433 29.904 30.300 0.062 0.000 0.856 756 R HN 0.588 nan 8.270 nan 0.000 0.436 757 D N 0.259 120.690 120.400 0.052 0.000 2.144 757 D HA -0.127 4.511 4.640 -0.002 0.000 0.199 757 D C 1.447 177.731 176.300 -0.028 0.000 0.984 757 D CA 1.047 55.047 54.000 -0.000 0.000 0.834 757 D CB -0.274 40.527 40.800 0.002 0.000 0.955 757 D HN 0.172 nan 8.370 nan 0.000 0.465 758 N N 0.500 119.259 118.700 0.099 0.000 2.270 758 N HA -0.090 4.649 4.740 -0.002 0.000 0.181 758 N C 1.884 177.377 175.510 -0.029 0.000 1.016 758 N CA 0.125 53.239 53.050 0.107 0.000 0.870 758 N CB -0.208 38.565 38.487 0.477 0.000 0.979 758 N HN 0.164 nan 8.380 nan 0.000 0.431 759 L N 1.241 122.521 121.223 0.095 0.000 2.046 759 L HA -0.036 4.302 4.340 -0.002 0.000 0.208 759 L C 1.966 178.796 176.870 -0.066 0.000 1.077 759 L CA 1.613 56.451 54.840 -0.002 0.000 0.747 759 L CB -0.937 41.223 42.059 0.168 0.000 0.896 759 L HN -0.032 nan 8.230 nan 0.000 0.432 760 S N -0.664 114.979 115.700 -0.095 0.000 2.399 760 S HA -0.168 4.300 4.470 -0.002 0.000 0.231 760 S C 1.839 176.260 174.600 -0.298 0.000 1.022 760 S CA 1.005 59.116 58.200 -0.149 0.000 0.983 760 S CB -0.262 62.860 63.200 -0.131 0.000 0.803 760 S HN 0.540 nan 8.310 nan 0.000 0.480 761 Q N -0.159 119.319 119.800 -0.537 0.000 2.123 761 Q HA -0.011 4.328 4.340 -0.002 0.000 0.199 761 Q C 1.777 177.257 176.000 -0.867 0.000 0.966 761 Q CA 1.036 56.220 55.803 -1.031 0.000 0.845 761 Q CB -0.365 27.108 28.738 -2.108 0.000 0.907 761 Q HN 0.708 nan 8.270 nan 0.000 0.439 762 W N 1.542 122.544 121.300 -0.496 0.000 2.402 762 W HA -0.102 4.557 4.660 -0.001 0.000 0.286 762 W C 2.089 178.500 176.519 -0.180 0.000 1.221 762 W CA 0.598 57.788 57.345 -0.257 0.000 1.257 762 W CB 0.111 29.416 29.460 -0.259 0.000 1.120 762 W HN 0.253 nan 8.180 nan 0.000 0.551 763 E N 0.407 120.619 120.200 0.019 0.000 2.106 763 E HA -0.227 4.122 4.350 -0.002 0.000 0.192 763 E C 1.962 178.539 176.600 -0.038 0.000 0.984 763 E CA 1.036 57.438 56.400 0.003 0.000 0.806 763 E CB -0.287 29.401 29.700 -0.021 0.000 0.750 763 E HN 0.233 nan 8.360 nan 0.000 0.458 764 K N 1.039 121.365 120.400 -0.124 0.000 2.097 764 K HA -0.136 4.183 4.320 -0.002 0.000 0.206 764 K C 2.034 178.584 176.600 -0.083 0.000 1.049 764 K CA 0.919 57.125 56.287 -0.134 0.000 0.933 764 K CB 0.126 32.483 32.500 -0.237 0.000 0.717 764 K HN -0.039 nan 8.250 nan 0.000 0.442 765 V N 1.590 121.465 119.914 -0.064 0.000 2.307 765 V HA -0.242 3.877 4.120 -0.002 0.000 0.245 765 V C 2.222 178.354 176.094 0.063 0.000 1.045 765 V CA 1.670 63.988 62.300 0.030 0.000 1.024 765 V CB -0.324 31.584 31.823 0.142 0.000 0.651 765 V HN 0.321 nan 8.190 nan 0.000 0.449 766 I N -0.341 120.276 120.570 0.079 0.000 2.361 766 I HA -0.220 3.949 4.170 -0.002 0.000 0.251 766 I C 2.521 178.659 176.117 0.034 0.000 1.133 766 I CA 1.449 62.788 61.300 0.066 0.000 1.413 766 I CB -0.429 37.611 38.000 0.067 0.000 1.073 766 I HN 0.220 nan 8.210 nan 0.000 0.424 767 R N 0.940 121.449 120.500 0.014 0.000 2.307 767 R HA 0.072 4.410 4.340 -0.002 0.000 0.199 767 R C 1.126 177.428 176.300 0.003 0.000 1.000 767 R CA 0.667 56.769 56.100 0.003 0.000 1.023 767 R CB -0.007 30.286 30.300 -0.012 0.000 0.908 767 R HN 0.503 nan 8.270 nan 0.000 0.473 768 G N 1.793 110.598 108.800 0.009 0.000 2.212 768 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.255 768 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.255 768 G C 0.080 174.979 174.900 -0.002 0.000 1.062 768 G CA 0.119 45.224 45.100 0.010 0.000 0.815 768 G HN 0.467 nan 8.290 nan 0.000 0.497 769 E N -0.239 119.952 120.200 -0.015 0.000 2.660 769 E HA 0.127 4.476 4.350 -0.002 0.000 0.216 769 E C 1.141 177.721 176.600 -0.033 0.000 0.986 769 E CA 0.100 56.483 56.400 -0.028 0.000 1.037 769 E CB 0.332 30.005 29.700 -0.045 0.000 1.041 769 E HN 0.907 nan 8.360 nan 0.000 0.480 770 E N 0.783 120.973 120.200 -0.016 0.000 2.478 770 E HA 0.108 4.457 4.350 -0.002 0.000 0.262 770 E C -0.235 176.376 176.600 0.019 0.000 1.243 770 E CA 0.323 56.726 56.400 0.004 0.000 1.039 770 E CB 0.351 30.078 29.700 0.045 0.000 0.983 770 E HN -0.266 nan 8.360 nan 0.000 0.479 771 T N -0.141 114.445 114.554 0.053 0.000 3.097 771 T HA 0.569 4.918 4.350 -0.002 0.000 0.332 771 T C -0.807 173.925 174.700 0.054 0.000 1.269 771 T CA 0.104 62.230 62.100 0.044 0.000 1.076 771 T CB 1.424 70.312 68.868 0.033 0.000 1.209 771 T HN 1.084 nan 8.240 nan 0.000 0.474 772 A N 0.000 122.837 122.820 0.028 0.000 2.254 772 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 772 A CA 0.000 52.044 52.037 0.012 0.000 0.836 772 A CB 0.000 19.004 19.000 0.007 0.000 0.831 772 A HN 0.000 nan 8.150 nan 0.000 0.486