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 2q1l_1_D DATA FIRST_RESID 458 DATA SEQUENCE GAKFLSDAEI IQLVNAKHXX XXXXXXLIET HERGVSIRRQ LLSKKLSEPS DATA SEQUENCE SLQYLPYRDY NYSLVMGACC ENVIGYMPIP VGVAGPLCLD EKEFQVPMAT DATA SEQUENCE TEGCLVASTN RGCRAIGLGG GASSRVLADG MTRGPVVRLP RACDSAEVKA DATA SEQUENCE WLETSEGFAV IKEAFDSTSR FARLQKLHTS IAGRNLYIRF QSRSGDAMGM DATA SEQUENCE NMISKGTEKA LSKLHEYFPE MQILAVSGNY CTDKKPAAIN WIEGRGKSVV DATA SEQUENCE CEAVIPAKVV REVLKTTTEA MIEVNINKNL VGSAMAGSIG GYNAHAANIV DATA SEQUENCE TAIYIACGQD AAQNVGSSNC ITLMEASGPT NEDLYISCTM PSIEIGTVGG DATA SEQUENCE GTNLLPQQAC LQMLGVQGAC KDNPGENARQ LARIVCGTVM AGELSLMAAL DATA SEQUENCE AA 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 458 G HA2 0.000 nan 3.960 nan 0.000 0.244 458 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 458 G C 0.000 175.002 174.900 0.170 0.000 0.946 458 G CA 0.000 45.184 45.100 0.139 0.000 0.502 459 A N -0.145 122.736 122.820 0.103 0.000 2.066 459 A HA 0.151 4.476 4.320 0.009 0.000 0.218 459 A C 1.985 179.615 177.584 0.076 0.000 1.157 459 A CA 2.227 54.310 52.037 0.076 0.000 0.670 459 A CB -0.405 18.616 19.000 0.035 0.000 0.804 459 A HN 0.499 nan 8.150 nan 0.000 0.453 460 K N -1.232 119.208 120.400 0.067 0.000 2.209 460 K HA -0.089 4.237 4.320 0.009 0.000 0.204 460 K C 0.851 177.383 176.600 -0.112 0.000 1.048 460 K CA 1.182 57.440 56.287 -0.049 0.000 0.940 460 K CB -0.254 32.166 32.500 -0.134 0.000 0.729 460 K HN 0.459 nan 8.250 nan 0.000 0.451 461 F N 0.794 120.742 119.950 -0.005 0.000 2.780 461 F HA 0.115 4.647 4.527 0.009 0.000 0.299 461 F C 0.593 176.391 175.800 -0.004 0.000 1.146 461 F CA 0.179 58.176 58.000 -0.004 0.000 1.428 461 F CB 0.178 39.175 39.000 -0.006 0.000 1.115 461 F HN -0.118 nan 8.300 nan 0.000 0.583 462 L N -1.075 120.228 121.223 0.132 0.000 2.365 462 L HA 0.422 4.767 4.340 0.009 0.000 0.267 462 L C 0.677 177.569 176.870 0.037 0.000 1.033 462 L CA -0.958 53.928 54.840 0.076 0.000 0.802 462 L CB 1.328 43.425 42.059 0.062 0.000 1.267 462 L HN -0.110 nan 8.230 nan 0.000 0.457 463 S N -1.667 114.050 115.700 0.028 0.000 2.738 463 S HA 0.242 4.717 4.470 0.009 0.000 0.284 463 S C 0.318 174.926 174.600 0.013 0.000 1.146 463 S CA -0.658 57.551 58.200 0.015 0.000 0.997 463 S CB 1.435 64.644 63.200 0.015 0.000 1.081 463 S HN 0.579 nan 8.310 nan 0.000 0.553 464 D N 1.213 121.618 120.400 0.008 0.000 2.084 464 D HA -0.016 4.629 4.640 0.009 0.000 0.194 464 D C 2.220 178.523 176.300 0.004 0.000 0.990 464 D CA 1.998 56.001 54.000 0.005 0.000 0.826 464 D CB -0.959 39.843 40.800 0.003 0.000 0.971 464 D HN 0.702 nan 8.370 nan 0.000 0.453 465 A N 0.819 123.642 122.820 0.006 0.000 1.978 465 A HA -0.210 4.115 4.320 0.009 0.000 0.220 465 A C 2.006 179.596 177.584 0.011 0.000 1.170 465 A CA 1.476 53.516 52.037 0.006 0.000 0.636 465 A CB -0.429 18.574 19.000 0.006 0.000 0.810 465 A HN 0.248 nan 8.150 nan 0.000 0.448 466 E N -0.509 119.700 120.200 0.015 0.000 2.076 466 E HA -0.057 4.298 4.350 0.009 0.000 0.190 466 E C 1.842 178.456 176.600 0.023 0.000 0.979 466 E CA 0.944 57.355 56.400 0.020 0.000 0.807 466 E CB -0.222 29.492 29.700 0.023 0.000 0.761 466 E HN 0.694 nan 8.360 nan 0.000 0.454 467 I N 1.132 121.714 120.570 0.019 0.000 2.315 467 I HA -0.248 3.927 4.170 0.009 0.000 0.248 467 I C 2.305 178.433 176.117 0.018 0.000 1.117 467 I CA 0.996 62.308 61.300 0.019 0.000 1.404 467 I CB -0.111 37.898 38.000 0.013 0.000 1.071 467 I HN 0.082 nan 8.210 nan 0.000 0.419 468 I N 0.136 120.713 120.570 0.010 0.000 2.394 468 I HA -0.288 3.887 4.170 0.009 0.000 0.251 468 I C 2.631 178.755 176.117 0.012 0.000 1.136 468 I CA 1.179 62.482 61.300 0.005 0.000 1.425 468 I CB -0.283 37.714 38.000 -0.004 0.000 1.079 468 I HN 0.336 nan 8.210 nan 0.000 0.425 469 Q N 0.595 120.406 119.800 0.019 0.000 2.119 469 Q HA -0.217 4.128 4.340 0.009 0.000 0.201 469 Q C 2.235 178.265 176.000 0.049 0.000 0.972 469 Q CA 1.385 57.204 55.803 0.028 0.000 0.847 469 Q CB 0.124 28.880 28.738 0.029 0.000 0.903 469 Q HN 0.345 nan 8.270 nan 0.000 0.433 470 L N -0.420 120.841 121.223 0.062 0.000 2.141 470 L HA -0.138 4.207 4.340 0.009 0.000 0.209 470 L C 2.146 179.069 176.870 0.088 0.000 1.094 470 L CA 1.069 55.975 54.840 0.111 0.000 0.763 470 L CB -0.433 41.678 42.059 0.086 0.000 0.908 470 L HN 0.087 nan 8.230 nan 0.000 0.437 471 V N -0.759 119.179 119.914 0.040 0.000 2.453 471 V HA -0.210 3.915 4.120 0.009 0.000 0.247 471 V C 1.836 177.924 176.094 -0.010 0.000 1.048 471 V CA 1.649 63.958 62.300 0.015 0.000 1.049 471 V CB -0.704 31.121 31.823 0.004 0.000 0.672 471 V HN 0.539 nan 8.190 nan 0.000 0.457 472 N N 0.423 119.118 118.700 -0.008 0.000 2.494 472 N HA 0.035 4.780 4.740 0.009 0.000 0.182 472 N C 1.325 176.808 175.510 -0.045 0.000 1.076 472 N CA 0.767 53.804 53.050 -0.022 0.000 0.908 472 N CB -0.045 38.434 38.487 -0.012 0.000 0.967 472 N HN 0.467 nan 8.380 nan 0.000 0.449 473 A N 0.895 123.679 122.820 -0.060 0.000 2.460 473 A HA 0.130 4.456 4.320 0.009 0.000 0.258 473 A C 0.032 177.402 177.584 -0.358 0.000 1.300 473 A CA -0.178 51.768 52.037 -0.151 0.000 0.913 473 A CB 0.201 19.160 19.000 -0.069 0.000 1.031 473 A HN -0.007 nan 8.150 nan 0.000 0.512 474 K N 0.870 121.140 120.400 -0.218 0.000 3.125 474 K HA -0.162 4.164 4.320 0.009 0.000 0.268 474 K C -0.466 175.990 176.600 -0.240 0.000 1.078 474 K CA 0.989 57.157 56.287 -0.199 0.000 0.775 474 K CB -2.530 29.863 32.500 -0.178 0.000 1.253 474 K HN 0.739 nan 8.250 nan 0.000 0.486 485 I N 1.277 121.837 120.570 -0.017 0.000 2.634 485 I HA 0.031 4.206 4.170 0.009 0.000 0.284 485 I C 1.221 177.306 176.117 -0.054 0.000 1.124 485 I CA 0.322 61.607 61.300 -0.025 0.000 1.417 485 I CB 0.819 38.803 38.000 -0.026 0.000 1.396 485 I HN 0.250 nan 8.210 nan 0.000 0.571 486 E N 2.144 122.313 120.200 -0.051 0.000 2.472 486 E HA 0.035 4.390 4.350 0.009 0.000 0.196 486 E C 0.191 176.724 176.600 -0.112 0.000 1.033 486 E CA 0.260 56.618 56.400 -0.070 0.000 0.886 486 E CB 0.372 30.053 29.700 -0.032 0.000 0.944 486 E HN 0.595 nan 8.360 nan 0.000 0.492 487 T N -1.882 112.611 114.554 -0.101 0.000 2.863 487 T HA 0.247 4.603 4.350 0.009 0.000 0.285 487 T C 0.433 175.075 174.700 -0.096 0.000 1.009 487 T CA -0.502 61.541 62.100 -0.096 0.000 0.989 487 T CB 0.787 69.656 68.868 0.001 0.000 1.004 487 T HN 0.048 nan 8.240 nan 0.000 0.455 488 H N 1.646 120.756 119.070 0.068 0.000 2.353 488 H HA 0.017 4.578 4.556 0.009 0.000 0.300 488 H C 2.063 177.400 175.328 0.015 0.000 1.090 488 H CA 2.059 58.142 56.048 0.057 0.000 1.327 488 H CB 0.335 30.183 29.762 0.143 0.000 1.383 488 H HN 0.756 nan 8.280 nan 0.000 0.508 489 E N 0.948 121.293 120.200 0.241 0.000 2.106 489 E HA -0.186 4.169 4.350 0.009 0.000 0.192 489 E C 2.308 179.003 176.600 0.160 0.000 0.984 489 E CA 0.583 57.128 56.400 0.241 0.000 0.806 489 E CB 0.104 30.002 29.700 0.329 0.000 0.750 489 E HN 0.315 nan 8.360 nan 0.000 0.458 490 R N -0.360 120.201 120.500 0.102 0.000 2.115 490 R HA -0.065 4.281 4.340 0.009 0.000 0.226 490 R C 2.273 178.575 176.300 0.004 0.000 1.100 490 R CA 1.105 57.241 56.100 0.060 0.000 0.980 490 R CB -0.317 30.004 30.300 0.035 0.000 0.875 490 R HN 0.255 nan 8.270 nan 0.000 0.445 491 G N 0.034 108.825 108.800 -0.015 0.000 2.418 491 G HA2 -0.212 3.753 3.960 0.009 0.000 0.217 491 G HA3 -0.212 3.753 3.960 0.009 0.000 0.217 491 G C 1.345 176.192 174.900 -0.090 0.000 1.158 491 G CA 0.849 45.923 45.100 -0.044 0.000 0.771 491 G HN 0.200 nan 8.290 nan 0.000 0.545 492 V N 0.741 120.572 119.914 -0.138 0.000 2.307 492 V HA -0.171 3.955 4.120 0.009 0.000 0.245 492 V C 3.022 178.959 176.094 -0.261 0.000 1.045 492 V CA 2.180 64.344 62.300 -0.227 0.000 1.024 492 V CB -0.413 31.207 31.823 -0.338 0.000 0.651 492 V HN 0.499 nan 8.190 nan 0.000 0.449 493 S N -0.237 115.333 115.700 -0.217 0.000 2.359 493 S HA -0.198 4.278 4.470 0.009 0.000 0.224 493 S C 1.943 176.432 174.600 -0.186 0.000 1.035 493 S CA 1.981 60.011 58.200 -0.283 0.000 1.018 493 S CB -0.386 62.789 63.200 -0.041 0.000 0.876 493 S HN 0.504 nan 8.310 nan 0.000 0.448 494 I N 0.847 121.352 120.570 -0.107 0.000 2.315 494 I HA -0.111 4.064 4.170 0.009 0.000 0.248 494 I C 2.800 178.865 176.117 -0.087 0.000 1.117 494 I CA 1.272 62.527 61.300 -0.076 0.000 1.404 494 I CB -0.298 37.675 38.000 -0.043 0.000 1.071 494 I HN 0.312 nan 8.210 nan 0.000 0.419 495 R N 1.086 121.525 120.500 -0.102 0.000 2.096 495 R HA -0.155 4.190 4.340 0.009 0.000 0.235 495 R C 2.407 178.641 176.300 -0.110 0.000 1.127 495 R CA 1.406 57.450 56.100 -0.093 0.000 0.968 495 R CB -0.070 30.174 30.300 -0.093 0.000 0.861 495 R HN 0.233 nan 8.270 nan 0.000 0.440 496 R N -0.140 120.262 120.500 -0.163 0.000 2.096 496 R HA -0.127 4.218 4.340 0.009 0.000 0.235 496 R C 2.443 178.667 176.300 -0.126 0.000 1.127 496 R CA 1.908 57.905 56.100 -0.172 0.000 0.968 496 R CB -0.138 29.988 30.300 -0.289 0.000 0.861 496 R HN 0.402 nan 8.270 nan 0.000 0.440 497 Q N 0.330 120.061 119.800 -0.115 0.000 2.083 497 Q HA -0.067 4.279 4.340 0.009 0.000 0.198 497 Q C 2.205 178.170 176.000 -0.058 0.000 0.969 497 Q CA 1.053 56.809 55.803 -0.078 0.000 0.838 497 Q CB -0.030 28.669 28.738 -0.064 0.000 0.900 497 Q HN 0.306 nan 8.270 nan 0.000 0.436 498 L N 0.279 121.468 121.223 -0.056 0.000 2.012 498 L HA -0.222 4.123 4.340 0.009 0.000 0.210 498 L C 2.356 179.201 176.870 -0.041 0.000 1.073 498 L CA 0.754 55.569 54.840 -0.042 0.000 0.748 498 L CB -0.424 41.611 42.059 -0.039 0.000 0.891 498 L HN 0.285 nan 8.230 nan 0.000 0.431 499 L N -1.029 120.164 121.223 -0.050 0.000 2.141 499 L HA -0.128 4.217 4.340 0.009 0.000 0.209 499 L C 2.480 179.326 176.870 -0.040 0.000 1.094 499 L CA 1.661 56.474 54.840 -0.044 0.000 0.763 499 L CB -0.403 41.626 42.059 -0.051 0.000 0.908 499 L HN 0.059 nan 8.230 nan 0.000 0.437 500 S N -0.265 115.407 115.700 -0.047 0.000 2.402 500 S HA -0.144 4.331 4.470 0.009 0.000 0.229 500 S C 1.752 176.334 174.600 -0.031 0.000 1.021 500 S CA 1.358 59.533 58.200 -0.041 0.000 0.974 500 S CB -0.211 62.959 63.200 -0.050 0.000 0.800 500 S HN 0.492 nan 8.310 nan 0.000 0.484 501 K N 1.441 121.824 120.400 -0.029 0.000 2.283 501 K HA 0.021 4.347 4.320 0.009 0.000 0.202 501 K C 1.566 178.154 176.600 -0.019 0.000 1.048 501 K CA 0.814 57.088 56.287 -0.022 0.000 0.948 501 K CB -0.008 32.480 32.500 -0.021 0.000 0.742 501 K HN 0.256 nan 8.250 nan 0.000 0.458 502 K N 0.375 120.762 120.400 -0.021 0.000 2.404 502 K HA 0.140 4.465 4.320 0.009 0.000 0.194 502 K C -0.051 176.540 176.600 -0.015 0.000 1.023 502 K CA 0.114 56.391 56.287 -0.017 0.000 1.094 502 K CB 0.185 32.674 32.500 -0.018 0.000 0.841 502 K HN 0.041 nan 8.250 nan 0.000 0.523 503 L N 0.623 121.837 121.223 -0.016 0.000 2.344 503 L HA 0.145 4.490 4.340 0.009 0.000 0.272 503 L C 1.625 178.489 176.870 -0.011 0.000 1.035 503 L CA -0.487 54.345 54.840 -0.013 0.000 0.807 503 L CB 1.696 43.745 42.059 -0.015 0.000 1.237 503 L HN 0.026 nan 8.230 nan 0.000 0.442 504 S N 0.265 115.961 115.700 -0.007 0.000 2.383 504 S HA -0.086 4.389 4.470 0.009 0.000 0.227 504 S C 0.538 175.135 174.600 -0.004 0.000 1.026 504 S CA 0.562 58.759 58.200 -0.005 0.000 0.981 504 S CB -0.289 62.908 63.200 -0.003 0.000 0.818 504 S HN 0.666 nan 8.310 nan 0.000 0.472 505 E N 2.998 123.196 120.200 -0.004 0.000 2.014 505 E HA 0.249 4.604 4.350 0.009 0.000 0.275 505 E C -1.983 174.611 176.600 -0.009 0.000 0.997 505 E CA -2.326 54.072 56.400 -0.003 0.000 0.804 505 E CB 1.285 30.987 29.700 0.003 0.000 1.090 505 E HN 0.351 nan 8.360 nan 0.000 0.401 506 P HA -0.132 nan 4.420 nan 0.000 0.230 506 P C 0.918 178.203 177.300 -0.026 0.000 1.158 506 P CA 0.828 63.916 63.100 -0.019 0.000 0.769 506 P CB 0.331 32.020 31.700 -0.018 0.000 0.807 507 S N -1.070 114.617 115.700 -0.022 0.000 2.556 507 S HA 0.018 4.494 4.470 0.009 0.000 0.216 507 S C 1.798 176.380 174.600 -0.030 0.000 0.970 507 S CA 0.380 58.560 58.200 -0.033 0.000 0.912 507 S CB -1.039 62.145 63.200 -0.026 0.000 0.790 507 S HN 0.184 nan 8.310 nan 0.000 0.504 508 S N 1.706 117.398 115.700 -0.014 0.000 2.419 508 S HA -0.012 4.464 4.470 0.009 0.000 0.235 508 S C 1.391 175.989 174.600 -0.003 0.000 1.019 508 S CA 0.668 58.870 58.200 0.003 0.000 0.982 508 S CB -0.622 62.580 63.200 0.003 0.000 0.789 508 S HN 0.417 nan 8.310 nan 0.000 0.490 509 L N 1.381 122.585 121.223 -0.033 0.000 2.591 509 L HA 0.272 4.618 4.340 0.009 0.000 0.228 509 L C 2.484 179.312 176.870 -0.071 0.000 1.133 509 L CA 0.626 55.440 54.840 -0.043 0.000 0.880 509 L CB -1.132 40.890 42.059 -0.062 0.000 1.033 509 L HN 0.353 nan 8.230 nan 0.000 0.450 510 Q N -0.690 119.030 119.800 -0.134 0.000 2.065 510 Q HA -0.275 4.070 4.340 0.009 0.000 0.213 510 Q C 1.180 176.954 176.000 -0.377 0.000 1.012 510 Q CA 2.406 58.014 55.803 -0.324 0.000 0.876 510 Q CB -0.205 28.198 28.738 -0.559 0.000 0.954 510 Q HN 0.547 nan 8.270 nan 0.000 0.413 511 Y N -0.847 119.450 120.300 -0.006 0.000 2.468 511 Y HA 0.146 4.701 4.550 0.009 0.000 0.268 511 Y C 0.012 175.884 175.900 -0.047 0.000 1.177 511 Y CA -0.726 57.363 58.100 -0.018 0.000 1.265 511 Y CB 0.543 38.993 38.460 -0.017 0.000 1.103 511 Y HN 0.118 nan 8.280 nan 0.000 0.522 512 L N 4.730 125.977 121.223 0.040 0.000 2.342 512 L HA 0.351 4.696 4.340 0.009 0.000 0.285 512 L C -2.354 174.476 176.870 -0.067 0.000 1.095 512 L CA -2.236 52.583 54.840 -0.035 0.000 0.843 512 L CB 0.103 42.142 42.059 -0.032 0.000 1.201 512 L HN -0.153 nan 8.230 nan 0.000 0.445 513 P HA 0.150 nan 4.420 nan 0.000 0.274 513 P C -0.995 176.174 177.300 -0.218 0.000 1.246 513 P CA 0.155 63.083 63.100 -0.287 0.000 0.795 513 P CB 0.889 32.244 31.700 -0.575 0.000 1.006 514 Y N -1.897 118.394 120.300 -0.015 0.000 2.493 514 Y HA 0.306 4.861 4.550 0.009 0.000 0.295 514 Y C 0.513 176.689 175.900 0.459 0.000 0.999 514 Y CA -0.562 57.721 58.100 0.305 0.000 1.010 514 Y CB -0.183 38.399 38.460 0.203 0.000 1.402 514 Y HN -0.033 nan 8.280 nan 0.000 0.586 515 R N 3.512 123.741 120.500 -0.452 0.000 2.585 515 R HA -0.014 4.331 4.340 0.009 0.000 0.275 515 R C -0.231 176.085 176.300 0.027 0.000 1.018 515 R CA 1.383 57.280 56.100 -0.338 0.000 1.072 515 R CB -0.158 29.943 30.300 -0.331 0.000 0.953 515 R HN 0.591 nan 8.270 nan 0.000 0.419 516 D N 0.281 120.708 120.400 0.045 0.000 3.059 516 D HA -0.272 4.373 4.640 0.009 0.000 0.220 516 D C -0.256 176.023 176.300 -0.034 0.000 1.169 516 D CA 1.202 55.214 54.000 0.021 0.000 0.902 516 D CB -1.259 39.538 40.800 -0.006 0.000 1.116 516 D HN 0.549 nan 8.370 nan 0.000 0.417 517 Y N 1.767 121.940 120.300 -0.211 0.000 2.304 517 Y HA 0.180 4.736 4.550 0.009 0.000 0.327 517 Y C 0.871 176.463 175.900 -0.513 0.000 1.209 517 Y CA -0.358 57.438 58.100 -0.507 0.000 1.299 517 Y CB 0.551 38.526 38.460 -0.809 0.000 1.249 517 Y HN -0.116 nan 8.280 nan 0.000 0.519 518 N N 5.124 123.127 118.700 -1.162 0.000 2.671 518 N HA -0.036 4.709 4.740 0.009 0.000 0.274 518 N C -0.149 174.972 175.510 -0.647 0.000 1.188 518 N CA 0.006 52.621 53.050 -0.725 0.000 1.065 518 N CB -0.062 38.062 38.487 -0.606 0.000 1.415 518 N HN 0.788 nan 8.380 nan 0.000 0.511 519 Y N 0.620 120.840 120.300 -0.134 0.000 2.571 519 Y HA -0.156 4.399 4.550 0.008 0.000 0.294 519 Y C 2.653 178.370 175.900 -0.305 0.000 1.141 519 Y CA 0.474 58.556 58.100 -0.030 0.000 1.308 519 Y CB 0.203 38.725 38.460 0.102 0.000 1.002 519 Y HN 0.576 nan 8.280 nan 0.000 0.551 520 S N -0.086 115.451 115.700 -0.272 0.000 2.442 520 S HA -0.146 4.329 4.470 0.009 0.000 0.236 520 S C 1.502 175.985 174.600 -0.196 0.000 1.007 520 S CA 1.033 58.995 58.200 -0.398 0.000 0.965 520 S CB -0.617 62.488 63.200 -0.159 0.000 0.773 520 S HN 0.550 nan 8.310 nan 0.000 0.504 521 L N 0.528 121.669 121.223 -0.137 0.000 2.567 521 L HA 0.256 4.601 4.340 0.009 0.000 0.225 521 L C 1.930 178.788 176.870 -0.020 0.000 1.119 521 L CA -0.008 54.786 54.840 -0.076 0.000 0.871 521 L CB 0.070 42.074 42.059 -0.092 0.000 1.036 521 L HN 0.227 nan 8.230 nan 0.000 0.459 522 V N -1.327 118.598 119.914 0.019 0.000 2.581 522 V HA 0.064 4.189 4.120 0.009 0.000 0.240 522 V C 1.279 177.417 176.094 0.074 0.000 1.054 522 V CA 0.408 62.767 62.300 0.098 0.000 1.076 522 V CB -0.025 31.945 31.823 0.246 0.000 0.748 522 V HN 0.197 nan 8.190 nan 0.000 0.474 523 M N 0.945 120.570 119.600 0.042 0.000 2.252 523 M HA 0.267 4.752 4.480 0.009 0.000 0.348 523 M C 1.406 177.735 176.300 0.048 0.000 1.334 523 M CA 0.823 56.155 55.300 0.053 0.000 1.071 523 M CB -1.162 31.474 32.600 0.060 0.000 1.763 523 M HN 0.470 nan 8.290 nan 0.000 0.452 524 G N 2.304 111.137 108.800 0.056 0.000 2.153 524 G HA2 -0.118 3.847 3.960 0.009 0.000 0.252 524 G HA3 -0.118 3.847 3.960 0.009 0.000 0.252 524 G C 0.528 175.450 174.900 0.036 0.000 0.994 524 G CA 0.788 45.916 45.100 0.046 0.000 0.698 524 G HN 1.077 nan 8.290 nan 0.000 0.521 525 A N -2.643 120.199 122.820 0.037 0.000 1.609 525 A HA 0.479 4.804 4.320 0.009 0.000 0.215 525 A C 1.735 179.340 177.584 0.035 0.000 1.796 525 A CA 1.582 53.637 52.037 0.031 0.000 1.303 525 A CB -0.201 18.813 19.000 0.023 0.000 1.240 525 A HN 0.895 nan 8.150 nan 0.000 0.429 526 C N -0.808 118.520 119.300 0.047 0.000 3.188 526 C HA 0.610 5.075 4.460 0.009 0.000 0.315 526 C C 0.511 175.536 174.990 0.058 0.000 1.285 526 C CA -0.123 58.926 59.018 0.051 0.000 1.729 526 C CB -0.685 27.091 27.740 0.060 0.000 2.257 526 C HN 0.674 nan 8.230 nan 0.000 0.645 527 C N 0.844 120.183 119.300 0.065 0.000 3.283 527 C HA 0.563 5.028 4.460 0.009 0.000 0.359 527 C C -1.861 173.165 174.990 0.060 0.000 1.160 527 C CA -0.296 58.761 59.018 0.065 0.000 1.232 527 C CB 0.992 28.782 27.740 0.083 0.000 1.571 527 C HN 0.509 nan 8.230 nan 0.000 0.522 528 E N 1.832 122.060 120.200 0.046 0.000 2.320 528 E HA 0.559 4.914 4.350 0.009 0.000 0.264 528 E C -0.260 176.355 176.600 0.025 0.000 0.923 528 E CA -0.413 56.008 56.400 0.035 0.000 0.796 528 E CB 0.608 30.325 29.700 0.028 0.000 1.262 528 E HN 0.596 nan 8.360 nan 0.000 0.428 529 N N -0.593 118.114 118.700 0.013 0.000 2.727 529 N HA -0.145 4.600 4.740 0.009 0.000 0.249 529 N C -1.012 174.493 175.510 -0.009 0.000 1.048 529 N CA 0.457 53.505 53.050 -0.003 0.000 0.714 529 N CB -1.607 36.878 38.487 -0.002 0.000 0.959 529 N HN 0.182 nan 8.380 nan 0.000 0.544 530 V N 1.219 121.127 119.914 -0.010 0.000 2.572 530 V HA 0.132 4.257 4.120 0.009 0.000 0.291 530 V C 1.871 177.932 176.094 -0.056 0.000 1.039 530 V CA 0.083 62.381 62.300 -0.004 0.000 1.055 530 V CB 0.944 32.784 31.823 0.029 0.000 0.969 530 V HN 0.391 nan 8.190 nan 0.000 0.482 531 I N 1.304 121.859 120.570 -0.025 0.000 4.147 531 I HA 0.781 4.956 4.170 0.009 0.000 0.329 531 I C 0.623 176.733 176.117 -0.011 0.000 1.424 531 I CA 0.190 61.451 61.300 -0.066 0.000 1.127 531 I CB 0.486 38.448 38.000 -0.063 0.000 1.128 531 I HN 0.751 nan 8.210 nan 0.000 0.417 532 G N 1.533 110.406 108.800 0.121 0.000 2.320 532 G HA2 0.171 4.136 3.960 0.009 0.000 0.274 532 G HA3 0.171 4.136 3.960 0.009 0.000 0.274 532 G C -1.830 173.190 174.900 0.199 0.000 1.324 532 G CA -0.315 44.919 45.100 0.224 0.000 0.957 532 G HN 0.440 nan 8.290 nan 0.000 0.481 533 Y N -2.415 117.880 120.300 -0.008 0.000 2.581 533 Y HA 0.874 5.429 4.550 0.008 0.000 0.345 533 Y C -0.444 175.418 175.900 -0.062 0.000 1.036 533 Y CA -1.906 56.109 58.100 -0.142 0.000 1.042 533 Y CB 2.090 40.294 38.460 -0.426 0.000 1.289 533 Y HN 0.714 nan 8.280 nan 0.000 0.471 534 M N 4.186 123.835 119.600 0.082 0.000 2.047 534 M HA 0.549 5.034 4.480 0.009 0.000 0.342 534 M C -2.930 173.446 176.300 0.127 0.000 1.058 534 M CA -3.110 52.216 55.300 0.043 0.000 0.991 534 M CB 0.664 33.283 32.600 0.032 0.000 1.474 534 M HN 0.481 nan 8.290 nan 0.000 0.419 535 P HA 0.253 nan 4.420 nan 0.000 0.276 535 P C -1.164 176.184 177.300 0.080 0.000 1.264 535 P CA -0.083 63.105 63.100 0.147 0.000 0.769 535 P CB 0.111 31.899 31.700 0.145 0.000 0.840 536 I N 5.443 126.056 120.570 0.071 0.000 2.330 536 I HA 0.274 4.449 4.170 0.009 0.000 0.289 536 I C -2.082 174.062 176.117 0.045 0.000 1.001 536 I CA -3.235 58.094 61.300 0.049 0.000 1.193 536 I CB 0.732 38.759 38.000 0.045 0.000 1.345 536 I HN 0.142 nan 8.210 nan 0.000 0.461 537 P HA 0.073 nan 4.420 nan 0.000 0.262 537 P C -0.456 176.862 177.300 0.030 0.000 1.182 537 P CA 0.099 63.218 63.100 0.032 0.000 0.761 537 P CB 0.543 32.258 31.700 0.025 0.000 0.795 538 V N 3.459 123.390 119.914 0.029 0.000 2.417 538 V HA 0.713 4.839 4.120 0.009 0.000 0.291 538 V C 0.765 176.873 176.094 0.023 0.000 1.024 538 V CA -0.240 62.076 62.300 0.026 0.000 0.861 538 V CB 1.656 33.495 31.823 0.026 0.000 0.985 538 V HN 0.767 nan 8.190 nan 0.000 0.436 539 G N 2.843 111.657 108.800 0.023 0.000 2.537 539 G HA2 0.689 4.654 3.960 0.009 0.000 0.308 539 G HA3 0.689 4.654 3.960 0.009 0.000 0.308 539 G C -1.410 173.504 174.900 0.023 0.000 1.237 539 G CA -0.650 44.463 45.100 0.022 0.000 0.968 539 G HN 0.524 nan 8.290 nan 0.000 0.481 540 V N 0.317 120.245 119.914 0.023 0.000 2.459 540 V HA 0.693 4.818 4.120 0.009 0.000 0.295 540 V C 0.264 176.374 176.094 0.028 0.000 1.029 540 V CA -0.739 61.578 62.300 0.027 0.000 0.874 540 V CB 1.348 33.187 31.823 0.027 0.000 0.985 540 V HN 1.081 nan 8.190 nan 0.000 0.438 541 A N 3.626 126.465 122.820 0.032 0.000 2.273 541 A HA 0.969 5.295 4.320 0.009 0.000 0.315 541 A C 0.255 177.864 177.584 0.043 0.000 1.256 541 A CA 0.237 52.293 52.037 0.033 0.000 0.851 541 A CB 0.870 19.887 19.000 0.029 0.000 1.172 541 A HN 1.440 nan 8.150 nan 0.000 0.508 542 G N 2.018 110.842 108.800 0.040 0.000 2.322 542 G HA2 0.587 4.552 3.960 0.009 0.000 0.295 542 G HA3 0.587 4.552 3.960 0.009 0.000 0.295 542 G C -3.436 171.482 174.900 0.031 0.000 1.369 542 G CA -0.631 44.497 45.100 0.046 0.000 0.821 542 G HN 0.550 nan 8.290 nan 0.000 0.536 543 P HA 0.415 nan 4.420 nan 0.000 0.275 543 P C -0.764 176.566 177.300 0.051 0.000 1.227 543 P CA -0.328 62.792 63.100 0.033 0.000 0.781 543 P CB 1.744 33.448 31.700 0.006 0.000 0.906 544 L N 4.784 126.063 121.223 0.093 0.000 2.255 544 L HA 0.286 4.632 4.340 0.009 0.000 0.289 544 L C -0.656 176.294 176.870 0.134 0.000 1.046 544 L CA -0.456 54.455 54.840 0.118 0.000 0.816 544 L CB 0.051 42.205 42.059 0.159 0.000 1.197 544 L HN 0.370 nan 8.230 nan 0.000 0.427 545 C N 6.341 125.689 119.300 0.081 0.000 2.322 545 C HA 0.582 5.047 4.460 0.009 0.000 0.343 545 C C -0.099 174.947 174.990 0.094 0.000 1.190 545 C CA -0.652 58.400 59.018 0.057 0.000 1.704 545 C CB -0.761 26.994 27.740 0.025 0.000 2.293 545 C HN 0.693 nan 8.230 nan 0.000 0.523 546 L N 4.500 125.813 121.223 0.149 0.000 2.482 546 L HA 0.446 4.791 4.340 0.009 0.000 0.269 546 L C -0.358 176.622 176.870 0.183 0.000 0.967 546 L CA 0.453 55.408 54.840 0.191 0.000 0.851 546 L CB 0.887 43.123 42.059 0.295 0.000 1.242 546 L HN 0.722 nan 8.230 nan 0.000 0.404 547 D N 4.343 124.808 120.400 0.108 0.000 2.689 547 D HA -0.238 4.407 4.640 0.009 0.000 0.237 547 D C 0.203 176.534 176.300 0.053 0.000 1.148 547 D CA 1.253 55.302 54.000 0.082 0.000 0.656 547 D CB -0.456 40.404 40.800 0.101 0.000 1.050 547 D HN 0.983 nan 8.370 nan 0.000 0.426 548 E N -2.353 117.864 120.200 0.028 0.000 3.286 548 E HA -0.267 4.088 4.350 0.009 0.000 0.292 548 E C 0.190 176.764 176.600 -0.044 0.000 0.928 548 E CA 1.174 57.572 56.400 -0.003 0.000 0.982 548 E CB -0.628 29.072 29.700 -0.000 0.000 1.500 548 E HN 0.524 nan 8.360 nan 0.000 0.441 549 K N 0.039 120.395 120.400 -0.073 0.000 2.395 549 K HA 0.553 4.878 4.320 0.009 0.000 0.245 549 K C -0.628 175.774 176.600 -0.330 0.000 1.017 549 K CA -0.716 55.428 56.287 -0.239 0.000 0.852 549 K CB 1.909 34.200 32.500 -0.348 0.000 1.311 549 K HN -0.056 nan 8.250 nan 0.000 0.452 550 E N 1.011 120.912 120.200 -0.498 0.000 2.222 550 E HA 0.396 4.751 4.350 0.009 0.000 0.267 550 E C -1.489 174.749 176.600 -0.604 0.000 0.884 550 E CA -0.555 55.621 56.400 -0.373 0.000 0.764 550 E CB 1.302 30.894 29.700 -0.181 0.000 1.169 550 E HN 0.244 nan 8.360 nan 0.000 0.413 551 F N 1.377 121.327 119.950 0.000 0.000 2.551 551 F HA 0.294 4.827 4.527 0.009 0.000 0.316 551 F C 0.067 175.868 175.800 0.002 0.000 1.089 551 F CA -1.032 56.969 58.000 0.001 0.000 0.915 551 F CB 1.763 40.764 39.000 0.001 0.000 1.186 551 F HN 0.112 nan 8.300 nan 0.000 0.456 552 Q N 3.228 123.136 119.800 0.180 0.000 2.431 552 Q HA 0.362 4.707 4.340 0.009 0.000 0.249 552 Q C -0.828 175.233 176.000 0.101 0.000 1.025 552 Q CA -0.498 55.368 55.803 0.105 0.000 0.835 552 Q CB 2.001 30.776 28.738 0.062 0.000 1.207 552 Q HN 0.396 nan 8.270 nan 0.000 0.490 553 V N 5.428 125.392 119.914 0.084 0.000 2.385 553 V HA 0.265 4.390 4.120 0.009 0.000 0.269 553 V C -1.919 174.198 176.094 0.039 0.000 1.043 553 V CA -1.561 60.773 62.300 0.056 0.000 0.906 553 V CB 0.922 32.768 31.823 0.038 0.000 0.995 553 V HN 0.524 nan 8.190 nan 0.000 0.467 554 P HA 0.439 nan 4.420 nan 0.000 0.284 554 P C -0.933 176.384 177.300 0.028 0.000 1.253 554 P CA -0.482 62.635 63.100 0.029 0.000 0.800 554 P CB 1.019 32.735 31.700 0.027 0.000 0.961 555 M N 2.029 121.645 119.600 0.027 0.000 2.122 555 M HA 0.426 4.912 4.480 0.009 0.000 0.269 555 M C -0.606 175.710 176.300 0.027 0.000 0.954 555 M CA -0.590 54.725 55.300 0.025 0.000 0.998 555 M CB 2.339 34.950 32.600 0.018 0.000 1.755 555 M HN 0.280 nan 8.290 nan 0.000 0.459 556 A N 2.447 125.286 122.820 0.032 0.000 2.302 556 A HA 0.766 5.091 4.320 0.009 0.000 0.295 556 A C -0.098 177.502 177.584 0.028 0.000 1.235 556 A CA -0.107 51.949 52.037 0.032 0.000 0.876 556 A CB 0.594 19.617 19.000 0.038 0.000 1.133 556 A HN 0.734 nan 8.150 nan 0.000 0.533 557 T N 0.222 114.790 114.554 0.024 0.000 2.802 557 T HA 0.526 4.882 4.350 0.009 0.000 0.311 557 T C 0.416 175.128 174.700 0.019 0.000 1.405 557 T CA 0.331 62.443 62.100 0.020 0.000 1.016 557 T CB 1.288 70.166 68.868 0.018 0.000 1.352 557 T HN 0.983 nan 8.240 nan 0.000 0.498 558 T N -0.702 113.862 114.554 0.016 0.000 3.145 558 T HA 0.381 4.736 4.350 0.009 0.000 0.281 558 T C 0.259 174.966 174.700 0.011 0.000 1.003 558 T CA -0.311 61.797 62.100 0.013 0.000 0.901 558 T CB 0.012 68.887 68.868 0.011 0.000 1.112 558 T HN 0.563 nan 8.240 nan 0.000 0.535 559 E N 1.722 121.931 120.200 0.015 0.000 2.089 559 E HA 0.487 4.842 4.350 0.009 0.000 0.284 559 E C 0.566 177.176 176.600 0.017 0.000 1.023 559 E CA -0.709 55.700 56.400 0.016 0.000 0.819 559 E CB 0.372 30.086 29.700 0.023 0.000 1.076 559 E HN 0.495 nan 8.360 nan 0.000 0.396 560 G N 2.679 111.486 108.800 0.011 0.000 2.353 560 G HA2 0.034 4.000 3.960 0.009 0.000 0.239 560 G HA3 0.034 4.000 3.960 0.009 0.000 0.239 560 G C 0.563 175.470 174.900 0.013 0.000 1.295 560 G CA 0.046 45.153 45.100 0.010 0.000 0.884 560 G HN 0.942 nan 8.290 nan 0.000 0.537 561 C N 1.007 120.316 119.300 0.015 0.000 5.766 561 C HA -0.199 4.267 4.460 0.009 0.000 0.260 561 C C 2.302 177.310 174.990 0.031 0.000 1.803 561 C CA 0.528 59.556 59.018 0.017 0.000 1.580 561 C CB -1.981 25.763 27.740 0.008 0.000 2.585 561 C HN 0.847 nan 8.230 nan 0.000 0.541 562 L N 1.823 123.071 121.223 0.041 0.000 1.994 562 L HA -0.043 4.302 4.340 0.009 0.000 0.208 562 L C 2.274 179.178 176.870 0.056 0.000 1.071 562 L CA 2.735 57.615 54.840 0.066 0.000 0.745 562 L CB -0.702 41.394 42.059 0.061 0.000 0.892 562 L HN 0.349 nan 8.230 nan 0.000 0.431 563 V N 0.134 120.070 119.914 0.037 0.000 2.407 563 V HA -0.244 3.881 4.120 0.009 0.000 0.248 563 V C 2.784 178.896 176.094 0.030 0.000 1.055 563 V CA 1.507 63.825 62.300 0.030 0.000 1.049 563 V CB -1.381 30.456 31.823 0.024 0.000 0.662 563 V HN 0.616 nan 8.190 nan 0.000 0.455 564 A N -0.836 122.001 122.820 0.028 0.000 1.898 564 A HA -0.195 4.130 4.320 0.009 0.000 0.216 564 A C 2.546 180.146 177.584 0.027 0.000 1.181 564 A CA 2.031 54.082 52.037 0.023 0.000 0.620 564 A CB -0.719 18.291 19.000 0.017 0.000 0.819 564 A HN 0.452 nan 8.150 nan 0.000 0.442 565 S N -0.842 114.879 115.700 0.035 0.000 2.356 565 S HA -0.142 4.333 4.470 0.009 0.000 0.223 565 S C 2.089 176.721 174.600 0.053 0.000 1.032 565 S CA 2.207 60.432 58.200 0.041 0.000 1.005 565 S CB -0.568 62.663 63.200 0.051 0.000 0.867 565 S HN 0.621 nan 8.310 nan 0.000 0.449 566 T N 1.800 116.391 114.554 0.062 0.000 2.788 566 T HA -0.082 4.274 4.350 0.009 0.000 0.268 566 T C 1.735 176.456 174.700 0.036 0.000 1.044 566 T CA 1.548 63.678 62.100 0.050 0.000 1.139 566 T CB -0.666 68.222 68.868 0.034 0.000 0.867 566 T HN 0.489 nan 8.240 nan 0.000 0.454 567 N N 0.944 119.663 118.700 0.032 0.000 2.166 567 N HA -0.086 4.660 4.740 0.009 0.000 0.186 567 N C 1.909 177.434 175.510 0.024 0.000 1.019 567 N CA 1.107 54.173 53.050 0.027 0.000 0.856 567 N CB -0.145 38.356 38.487 0.024 0.000 0.993 567 N HN 0.300 nan 8.380 nan 0.000 0.426 568 R N -0.598 119.916 120.500 0.024 0.000 2.092 568 R HA -0.032 4.313 4.340 0.009 0.000 0.231 568 R C 2.076 178.388 176.300 0.020 0.000 1.119 568 R CA 1.469 57.581 56.100 0.020 0.000 0.970 568 R CB -0.600 29.710 30.300 0.017 0.000 0.864 568 R HN 0.318 nan 8.270 nan 0.000 0.440 569 G N 0.038 108.853 108.800 0.026 0.000 2.422 569 G HA2 -0.258 3.707 3.960 0.009 0.000 0.218 569 G HA3 -0.258 3.707 3.960 0.009 0.000 0.218 569 G C 1.480 176.393 174.900 0.021 0.000 1.146 569 G CA 0.900 46.014 45.100 0.024 0.000 0.769 569 G HN 0.419 nan 8.290 nan 0.000 0.547 570 C N -0.123 119.192 119.300 0.024 0.000 2.435 570 C HA 0.079 4.544 4.460 0.009 0.000 0.279 570 C C 2.821 177.825 174.990 0.022 0.000 1.321 570 C CA 0.856 59.890 59.018 0.027 0.000 1.752 570 C CB -0.629 27.131 27.740 0.033 0.000 1.959 570 C HN 0.494 nan 8.230 nan 0.000 0.500 571 R N 1.889 122.401 120.500 0.019 0.000 2.075 571 R HA -0.006 4.339 4.340 0.009 0.000 0.232 571 R C 2.150 178.458 176.300 0.013 0.000 1.126 571 R CA 2.039 58.148 56.100 0.015 0.000 0.963 571 R CB -0.796 29.512 30.300 0.013 0.000 0.858 571 R HN 0.404 nan 8.270 nan 0.000 0.435 572 A N 0.471 123.298 122.820 0.012 0.000 1.902 572 A HA -0.105 4.220 4.320 0.009 0.000 0.217 572 A C 2.313 179.903 177.584 0.009 0.000 1.181 572 A CA 1.699 53.742 52.037 0.010 0.000 0.623 572 A CB -0.634 18.371 19.000 0.008 0.000 0.818 572 A HN 0.373 nan 8.150 nan 0.000 0.443 573 I N -0.342 120.234 120.570 0.010 0.000 2.179 573 I HA -0.208 3.968 4.170 0.009 0.000 0.242 573 I C 2.711 178.837 176.117 0.014 0.000 1.088 573 I CA 1.163 62.469 61.300 0.010 0.000 1.357 573 I CB -0.587 37.421 38.000 0.013 0.000 1.051 573 I HN 0.402 nan 8.210 nan 0.000 0.409 574 G N 0.864 109.673 108.800 0.016 0.000 2.440 574 G HA2 -0.200 3.766 3.960 0.009 0.000 0.218 574 G HA3 -0.200 3.766 3.960 0.009 0.000 0.218 574 G C 1.672 176.578 174.900 0.011 0.000 1.154 574 G CA 0.529 45.637 45.100 0.014 0.000 0.767 574 G HN 0.294 nan 8.290 nan 0.000 0.552 575 L N 0.685 121.914 121.223 0.010 0.000 2.376 575 L HA 0.113 4.458 4.340 0.009 0.000 0.219 575 L C 2.670 179.547 176.870 0.011 0.000 1.133 575 L CA 0.561 55.407 54.840 0.009 0.000 0.816 575 L CB -0.072 41.992 42.059 0.009 0.000 0.933 575 L HN 0.320 nan 8.230 nan 0.000 0.449 576 G N -1.452 107.355 108.800 0.012 0.000 3.233 576 G HA2 0.327 4.292 3.960 0.009 0.000 0.227 576 G HA3 0.327 4.292 3.960 0.009 0.000 0.227 576 G C 1.180 176.091 174.900 0.018 0.000 1.175 576 G CA 0.496 45.605 45.100 0.015 0.000 0.781 576 G HN 0.451 nan 8.290 nan 0.000 0.542 577 G N -1.545 107.264 108.800 0.016 0.000 2.232 577 G HA2 0.310 4.275 3.960 0.009 0.000 0.226 577 G HA3 0.310 4.275 3.960 0.009 0.000 0.226 577 G C 0.858 175.769 174.900 0.018 0.000 0.996 577 G CA 0.534 45.644 45.100 0.017 0.000 0.626 577 G HN 2.155 nan 8.290 nan 0.000 0.509 578 G N -0.998 107.814 108.800 0.019 0.000 2.612 578 G HA2 0.527 4.492 3.960 0.009 0.000 0.686 578 G HA3 0.527 4.492 3.960 0.009 0.000 0.686 578 G C -0.059 174.856 174.900 0.026 0.000 1.274 578 G CA 0.823 45.937 45.100 0.024 0.000 0.849 578 G HN 2.159 nan 8.290 nan 0.000 0.595 579 A N -0.149 122.690 122.820 0.032 0.000 2.294 579 A HA 0.972 5.297 4.320 0.009 0.000 0.330 579 A C 0.419 178.026 177.584 0.038 0.000 1.133 579 A CA 0.404 52.456 52.037 0.025 0.000 0.836 579 A CB 1.520 20.531 19.000 0.019 0.000 1.190 579 A HN 1.943 nan 8.150 nan 0.000 0.492 580 S N 0.067 115.786 115.700 0.032 0.000 2.538 580 S HA 0.733 5.208 4.470 0.009 0.000 0.288 580 S C -0.444 174.173 174.600 0.028 0.000 1.108 580 S CA -0.355 57.867 58.200 0.037 0.000 0.971 580 S CB 1.632 64.857 63.200 0.041 0.000 1.041 580 S HN 1.359 nan 8.310 nan 0.000 0.483 581 S N 2.564 118.280 115.700 0.027 0.000 2.595 581 S HA 0.844 5.319 4.470 0.009 0.000 0.281 581 S C -1.438 173.168 174.600 0.011 0.000 1.117 581 S CA -1.091 57.117 58.200 0.013 0.000 0.873 581 S CB 1.639 64.840 63.200 0.002 0.000 1.108 581 S HN 0.534 nan 8.310 nan 0.000 0.477 582 R N 0.709 121.210 120.500 0.001 0.000 2.604 582 R HA 0.498 4.843 4.340 0.009 0.000 0.281 582 R C -1.603 174.689 176.300 -0.013 0.000 1.020 582 R CA -0.693 55.405 56.100 -0.003 0.000 0.899 582 R CB 1.914 32.214 30.300 -0.001 0.000 1.205 582 R HN 0.614 nan 8.270 nan 0.000 0.450 583 V N 4.947 124.852 119.914 -0.015 0.000 2.432 583 V HA 0.171 4.296 4.120 0.009 0.000 0.271 583 V C 1.529 177.608 176.094 -0.023 0.000 1.046 583 V CA -0.017 62.270 62.300 -0.021 0.000 0.945 583 V CB 0.978 32.788 31.823 -0.021 0.000 0.992 583 V HN 0.620 nan 8.190 nan 0.000 0.471 584 L N 4.002 125.206 121.223 -0.032 0.000 2.463 584 L HA 0.548 4.894 4.340 0.009 0.000 0.219 584 L C 0.858 177.704 176.870 -0.039 0.000 1.088 584 L CA 0.652 55.469 54.840 -0.038 0.000 0.849 584 L CB 0.013 42.041 42.059 -0.052 0.000 1.012 584 L HN 0.726 nan 8.230 nan 0.000 0.468 585 A N -0.695 122.103 122.820 -0.037 0.000 2.605 585 A HA 0.610 4.936 4.320 0.009 0.000 0.294 585 A C -1.930 175.639 177.584 -0.026 0.000 1.062 585 A CA -0.415 51.601 52.037 -0.034 0.000 0.682 585 A CB 1.803 20.775 19.000 -0.047 0.000 1.278 585 A HN -0.052 nan 8.150 nan 0.000 0.410 586 D N 0.003 120.393 120.400 -0.017 0.000 2.616 586 D HA 0.570 5.216 4.640 0.009 0.000 0.238 586 D C -0.535 175.767 176.300 0.004 0.000 1.354 586 D CA 0.909 54.903 54.000 -0.010 0.000 0.970 586 D CB 1.550 42.342 40.800 -0.013 0.000 1.369 586 D HN 1.483 nan 8.370 nan 0.000 0.585 587 G N 2.373 111.180 108.800 0.011 0.000 2.139 587 G HA2 0.359 4.324 3.960 0.009 0.000 0.315 587 G HA3 0.359 4.324 3.960 0.009 0.000 0.315 587 G C -0.872 174.053 174.900 0.041 0.000 1.599 587 G CA -0.900 44.220 45.100 0.033 0.000 0.960 587 G HN 0.342 nan 8.290 nan 0.000 0.615 588 M N 2.444 122.081 119.600 0.062 0.000 2.240 588 M HA 0.705 5.190 4.480 0.009 0.000 0.333 588 M C 0.794 177.155 176.300 0.102 0.000 1.110 588 M CA -0.109 55.234 55.300 0.073 0.000 1.173 588 M CB 0.825 33.471 32.600 0.077 0.000 1.458 588 M HN 0.863 nan 8.290 nan 0.000 0.458 589 T N 1.828 116.441 114.554 0.098 0.000 2.916 589 T HA 0.874 5.229 4.350 0.009 0.000 0.292 589 T C -0.983 173.811 174.700 0.157 0.000 1.055 589 T CA -1.027 61.150 62.100 0.129 0.000 1.009 589 T CB 1.689 70.601 68.868 0.073 0.000 1.118 589 T HN 0.766 nan 8.240 nan 0.000 0.497 590 R N -0.023 120.613 120.500 0.227 0.000 2.564 590 R HA 0.671 5.017 4.340 0.009 0.000 0.284 590 R C -0.430 176.070 176.300 0.333 0.000 1.031 590 R CA -0.441 55.798 56.100 0.233 0.000 0.904 590 R CB 1.691 32.111 30.300 0.201 0.000 1.199 590 R HN 1.118 nan 8.270 nan 0.000 0.443 591 G N 5.165 114.149 108.800 0.306 0.000 4.487 591 G HA2 0.325 4.290 3.960 0.009 0.000 0.339 591 G HA3 0.325 4.290 3.960 0.009 0.000 0.339 591 G C -2.481 172.657 174.900 0.396 0.000 1.482 591 G CA -1.216 44.130 45.100 0.409 0.000 1.069 591 G HN 0.465 nan 8.290 nan 0.000 0.515 592 P HA 0.135 nan 4.420 nan 0.000 0.270 592 P C -0.191 177.212 177.300 0.172 0.000 1.223 592 P CA -0.141 63.106 63.100 0.245 0.000 0.785 592 P CB 2.191 34.029 31.700 0.229 0.000 0.923 593 V N 3.071 123.011 119.914 0.043 0.000 2.409 593 V HA 0.421 4.547 4.120 0.009 0.000 0.291 593 V C -0.129 175.872 176.094 -0.155 0.000 1.020 593 V CA -0.706 61.458 62.300 -0.226 0.000 0.848 593 V CB 1.355 32.987 31.823 -0.318 0.000 0.990 593 V HN 0.452 nan 8.190 nan 0.000 0.430 594 V N 5.389 125.187 119.914 -0.193 0.000 3.019 594 V HA 0.864 4.989 4.120 0.009 0.000 0.317 594 V C -0.604 175.400 176.094 -0.151 0.000 1.094 594 V CA -0.917 61.320 62.300 -0.105 0.000 1.000 594 V CB 1.987 33.789 31.823 -0.034 0.000 1.060 594 V HN 1.114 nan 8.190 nan 0.000 0.443 595 R N 1.952 122.399 120.500 -0.088 0.000 2.698 595 R HA 0.830 5.176 4.340 0.009 0.000 0.275 595 R C -2.137 174.134 176.300 -0.049 0.000 1.001 595 R CA -0.862 55.188 56.100 -0.085 0.000 0.896 595 R CB 1.855 32.109 30.300 -0.075 0.000 1.218 595 R HN 0.653 nan 8.270 nan 0.000 0.462 596 L N 1.590 122.780 121.223 -0.056 0.000 2.286 596 L HA 0.530 4.875 4.340 0.009 0.000 0.265 596 L C -1.769 175.086 176.870 -0.025 0.000 1.012 596 L CA -2.349 52.468 54.840 -0.038 0.000 0.818 596 L CB 2.153 44.172 42.059 -0.067 0.000 1.337 596 L HN 0.501 nan 8.230 nan 0.000 0.438 597 P HA -0.077 nan 4.420 nan 0.000 0.218 597 P C -0.274 177.020 177.300 -0.009 0.000 1.148 597 P CA 1.304 64.400 63.100 -0.006 0.000 0.822 597 P CB 0.251 31.952 31.700 0.001 0.000 0.784 598 R N -2.843 117.649 120.500 -0.014 0.000 2.774 598 R HA 0.528 4.874 4.340 0.009 0.000 0.272 598 R C 0.806 177.093 176.300 -0.022 0.000 1.000 598 R CA -0.383 55.710 56.100 -0.013 0.000 0.906 598 R CB 1.110 31.406 30.300 -0.005 0.000 1.227 598 R HN -0.169 nan 8.270 nan 0.000 0.468 599 A N 0.456 123.266 122.820 -0.017 0.000 1.972 599 A HA -0.139 4.186 4.320 0.009 0.000 0.219 599 A C 1.859 179.429 177.584 -0.022 0.000 1.169 599 A CA 1.622 53.647 52.037 -0.021 0.000 0.635 599 A CB -0.608 18.386 19.000 -0.011 0.000 0.810 599 A HN 0.737 nan 8.150 nan 0.000 0.446 600 C N -0.272 119.019 119.300 -0.014 0.000 2.425 600 C HA -0.083 4.382 4.460 0.009 0.000 0.277 600 C C 2.303 177.283 174.990 -0.016 0.000 1.280 600 C CA 0.991 60.004 59.018 -0.008 0.000 1.744 600 C CB -1.044 26.697 27.740 0.002 0.000 1.989 600 C HN 0.610 nan 8.230 nan 0.000 0.491 601 D N 1.191 121.576 120.400 -0.025 0.000 2.103 601 D HA -0.085 4.560 4.640 0.009 0.000 0.199 601 D C 2.292 178.524 176.300 -0.114 0.000 0.978 601 D CA 1.871 55.845 54.000 -0.043 0.000 0.829 601 D CB -0.682 40.100 40.800 -0.029 0.000 0.981 601 D HN 0.578 nan 8.370 nan 0.000 0.464 602 S N 1.364 117.000 115.700 -0.106 0.000 2.383 602 S HA -0.124 4.351 4.470 0.009 0.000 0.229 602 S C 2.217 176.744 174.600 -0.123 0.000 1.030 602 S CA 1.207 59.325 58.200 -0.137 0.000 1.002 602 S CB -0.445 62.694 63.200 -0.102 0.000 0.829 602 S HN 0.295 nan 8.310 nan 0.000 0.467 603 A N 1.830 124.605 122.820 -0.075 0.000 1.933 603 A HA -0.126 4.199 4.320 0.009 0.000 0.218 603 A C 2.194 179.754 177.584 -0.041 0.000 1.175 603 A CA 1.584 53.593 52.037 -0.047 0.000 0.628 603 A CB -0.760 18.227 19.000 -0.022 0.000 0.814 603 A HN 0.661 nan 8.150 nan 0.000 0.444 604 E N -0.147 120.024 120.200 -0.049 0.000 2.110 604 E HA -0.130 4.225 4.350 0.009 0.000 0.193 604 E C 1.817 178.369 176.600 -0.079 0.000 0.988 604 E CA 1.443 57.842 56.400 -0.002 0.000 0.804 604 E CB -0.086 29.648 29.700 0.056 0.000 0.745 604 E HN 0.357 nan 8.360 nan 0.000 0.458 605 V N 1.420 121.120 119.914 -0.357 0.000 2.358 605 V HA -0.217 3.908 4.120 0.009 0.000 0.246 605 V C 2.505 178.536 176.094 -0.104 0.000 1.047 605 V CA 1.947 63.915 62.300 -0.554 0.000 1.035 605 V CB -0.514 30.880 31.823 -0.716 0.000 0.658 605 V HN 0.251 nan 8.190 nan 0.000 0.452 606 K N 0.456 120.808 120.400 -0.079 0.000 2.026 606 K HA -0.197 4.129 4.320 0.009 0.000 0.208 606 K C 2.226 178.841 176.600 0.025 0.000 1.048 606 K CA 1.636 57.908 56.287 -0.024 0.000 0.929 606 K CB -0.342 32.130 32.500 -0.046 0.000 0.713 606 K HN 0.413 nan 8.250 nan 0.000 0.439 607 A N 0.590 123.437 122.820 0.045 0.000 1.883 607 A HA -0.215 4.110 4.320 0.009 0.000 0.217 607 A C 1.941 179.606 177.584 0.134 0.000 1.186 607 A CA 1.600 53.679 52.037 0.072 0.000 0.624 607 A CB -1.170 17.879 19.000 0.082 0.000 0.822 607 A HN 0.736 nan 8.150 nan 0.000 0.444 608 W N 0.514 121.831 121.300 0.029 0.000 2.358 608 W HA -0.128 4.537 4.660 0.007 0.000 0.303 608 W C 1.709 178.254 176.519 0.044 0.000 1.208 608 W CA 1.800 59.194 57.345 0.083 0.000 1.274 608 W CB -0.227 29.381 29.460 0.246 0.000 1.138 608 W HN 0.251 nan 8.180 nan 0.000 0.515 609 L N 0.276 121.631 121.223 0.220 0.000 2.201 609 L HA -0.158 4.187 4.340 0.009 0.000 0.212 609 L C 1.999 178.834 176.870 -0.058 0.000 1.105 609 L CA 1.422 56.297 54.840 0.058 0.000 0.775 609 L CB -0.605 41.533 42.059 0.133 0.000 0.913 609 L HN 0.024 nan 8.230 nan 0.000 0.440 610 E N -0.769 119.393 120.200 -0.062 0.000 2.442 610 E HA -0.034 4.322 4.350 0.009 0.000 0.195 610 E C 0.752 177.280 176.600 -0.120 0.000 1.030 610 E CA 0.212 56.554 56.400 -0.097 0.000 0.869 610 E CB 0.198 29.852 29.700 -0.077 0.000 0.857 610 E HN 0.446 nan 8.360 nan 0.000 0.505 611 T N -1.065 113.396 114.554 -0.155 0.000 2.913 611 T HA 0.053 4.409 4.350 0.009 0.000 0.297 611 T C 1.458 176.057 174.700 -0.169 0.000 1.029 611 T CA -0.085 61.914 62.100 -0.168 0.000 1.104 611 T CB 1.700 70.440 68.868 -0.212 0.000 0.964 611 T HN 0.008 nan 8.240 nan 0.000 0.532 612 S N 1.549 117.184 115.700 -0.108 0.000 2.399 612 S HA -0.174 4.301 4.470 0.009 0.000 0.231 612 S C 1.713 176.275 174.600 -0.063 0.000 1.022 612 S CA 0.836 59.009 58.200 -0.044 0.000 0.983 612 S CB -0.494 62.688 63.200 -0.030 0.000 0.803 612 S HN 0.874 nan 8.310 nan 0.000 0.480 613 E N 1.972 122.084 120.200 -0.146 0.000 2.072 613 E HA -0.008 4.348 4.350 0.009 0.000 0.190 613 E C 2.237 178.620 176.600 -0.362 0.000 0.982 613 E CA 1.213 57.508 56.400 -0.176 0.000 0.803 613 E CB -1.363 28.261 29.700 -0.127 0.000 0.755 613 E HN 0.585 nan 8.360 nan 0.000 0.453 614 G N 1.136 109.523 108.800 -0.689 0.000 2.433 614 G HA2 -0.280 3.685 3.960 0.009 0.000 0.216 614 G HA3 -0.280 3.685 3.960 0.009 0.000 0.216 614 G C 1.419 175.880 174.900 -0.731 0.000 1.186 614 G CA 0.761 45.020 45.100 -1.402 0.000 0.779 614 G HN 0.300 nan 8.290 nan 0.000 0.543 615 F N 2.594 122.254 119.950 -0.483 0.000 2.202 615 F HA 0.005 4.536 4.527 0.008 0.000 0.301 615 F C 2.686 178.396 175.800 -0.150 0.000 1.082 615 F CA 1.284 59.136 58.000 -0.246 0.000 1.313 615 F CB -0.171 38.718 39.000 -0.185 0.000 1.024 615 F HN 0.225 nan 8.300 nan 0.000 0.495 616 A N 0.160 122.845 122.820 -0.224 0.000 1.898 616 A HA -0.104 4.222 4.320 0.009 0.000 0.216 616 A C 2.302 179.772 177.584 -0.191 0.000 1.181 616 A CA 2.070 53.977 52.037 -0.217 0.000 0.620 616 A CB -1.571 17.387 19.000 -0.069 0.000 0.819 616 A HN 0.472 nan 8.150 nan 0.000 0.442 617 V N -2.171 117.657 119.914 -0.143 0.000 2.548 617 V HA -0.134 3.991 4.120 0.009 0.000 0.249 617 V C 2.080 178.186 176.094 0.020 0.000 1.055 617 V CA 1.451 63.742 62.300 -0.014 0.000 1.065 617 V CB -0.839 31.034 31.823 0.083 0.000 0.681 617 V HN 0.375 nan 8.190 nan 0.000 0.462 618 I N 0.929 121.472 120.570 -0.044 0.000 2.286 618 I HA -0.127 4.049 4.170 0.009 0.000 0.245 618 I C 2.580 178.680 176.117 -0.028 0.000 1.104 618 I CA 2.113 63.442 61.300 0.048 0.000 1.397 618 I CB -1.185 36.866 38.000 0.085 0.000 1.072 618 I HN 0.439 nan 8.210 nan 0.000 0.417 619 K N 1.132 121.335 120.400 -0.330 0.000 2.103 619 K HA -0.236 4.089 4.320 0.009 0.000 0.207 619 K C 2.090 178.665 176.600 -0.042 0.000 1.048 619 K CA 1.630 57.735 56.287 -0.303 0.000 0.930 619 K CB -0.043 32.074 32.500 -0.639 0.000 0.716 619 K HN 0.270 nan 8.250 nan 0.000 0.444 620 E N -0.352 119.823 120.200 -0.041 0.000 2.072 620 E HA -0.184 4.171 4.350 0.009 0.000 0.191 620 E C 1.755 178.393 176.600 0.064 0.000 0.985 620 E CA 0.994 57.406 56.400 0.020 0.000 0.801 620 E CB -0.090 29.622 29.700 0.020 0.000 0.750 620 E HN 0.453 nan 8.360 nan 0.000 0.452 621 A N 0.645 123.522 122.820 0.094 0.000 1.855 621 A HA -0.153 4.173 4.320 0.009 0.000 0.215 621 A C 1.994 179.644 177.584 0.110 0.000 1.191 621 A CA 1.119 53.219 52.037 0.105 0.000 0.613 621 A CB -0.963 18.119 19.000 0.138 0.000 0.829 621 A HN 0.467 nan 8.150 nan 0.000 0.442 622 F N 1.263 121.224 119.950 0.018 0.000 2.091 622 F HA -0.252 4.281 4.527 0.009 0.000 0.299 622 F C 1.596 177.402 175.800 0.009 0.000 1.103 622 F CA 2.360 60.368 58.000 0.014 0.000 1.228 622 F CB -0.118 38.920 39.000 0.064 0.000 0.984 622 F HN 0.254 nan 8.300 nan 0.000 0.477 623 D N -0.711 119.826 120.400 0.228 0.000 2.269 623 D HA -0.097 4.548 4.640 0.009 0.000 0.208 623 D C 2.401 178.714 176.300 0.022 0.000 0.963 623 D CA 1.235 55.320 54.000 0.142 0.000 0.864 623 D CB -0.414 40.471 40.800 0.142 0.000 0.936 623 D HN 0.371 nan 8.370 nan 0.000 0.505 624 S N -0.525 115.176 115.700 0.001 0.000 2.515 624 S HA -0.108 4.367 4.470 0.009 0.000 0.231 624 S C 1.865 176.427 174.600 -0.063 0.000 0.987 624 S CA 1.196 59.382 58.200 -0.023 0.000 0.936 624 S CB -0.637 62.559 63.200 -0.008 0.000 0.766 624 S HN 0.312 nan 8.310 nan 0.000 0.528 625 T N -1.621 112.866 114.554 -0.111 0.000 3.067 625 T HA 0.283 4.638 4.350 0.009 0.000 0.261 625 T C 0.655 175.278 174.700 -0.128 0.000 1.110 625 T CA 0.435 62.452 62.100 -0.139 0.000 1.113 625 T CB -0.173 68.563 68.868 -0.220 0.000 0.917 625 T HN 0.451 nan 8.240 nan 0.000 0.499 626 S N -0.841 114.787 115.700 -0.119 0.000 2.595 626 S HA 0.429 4.904 4.470 0.009 0.000 0.270 626 S C 0.174 174.690 174.600 -0.140 0.000 1.145 626 S CA -0.932 57.193 58.200 -0.125 0.000 0.825 626 S CB 1.272 64.413 63.200 -0.099 0.000 1.107 626 S HN 0.185 nan 8.310 nan 0.000 0.461 627 R N 0.980 121.314 120.500 -0.276 0.000 2.081 627 R HA 0.092 4.437 4.340 0.009 0.000 0.235 627 R C 1.290 177.438 176.300 -0.253 0.000 1.131 627 R CA 2.173 58.049 56.100 -0.373 0.000 0.960 627 R CB -0.403 29.461 30.300 -0.727 0.000 0.856 627 R HN 0.671 nan 8.270 nan 0.000 0.436 628 F N 0.740 120.704 119.950 0.024 0.000 2.789 628 F HA 0.281 4.812 4.527 0.008 0.000 0.300 628 F C 0.948 176.797 175.800 0.082 0.000 1.132 628 F CA -0.627 57.400 58.000 0.045 0.000 1.404 628 F CB 0.217 39.240 39.000 0.037 0.000 1.114 628 F HN -0.033 nan 8.300 nan 0.000 0.584 629 A N 1.975 124.912 122.820 0.196 0.000 2.489 629 A HA 0.272 4.597 4.320 0.009 0.000 0.289 629 A C 0.269 178.036 177.584 0.306 0.000 1.216 629 A CA -0.029 52.148 52.037 0.232 0.000 0.883 629 A CB -0.256 18.744 19.000 0.001 0.000 1.110 629 A HN 0.167 nan 8.150 nan 0.000 0.523 630 R N 3.102 123.808 120.500 0.343 0.000 2.513 630 R HA 0.173 4.518 4.340 0.009 0.000 0.283 630 R C -1.129 175.288 176.300 0.194 0.000 1.535 630 R CA -0.833 55.412 56.100 0.242 0.000 1.315 630 R CB 0.778 31.185 30.300 0.179 0.000 1.163 630 R HN 0.648 nan 8.270 nan 0.000 0.573 631 L N 2.809 124.115 121.223 0.139 0.000 2.584 631 L HA -0.021 4.324 4.340 0.009 0.000 0.272 631 L C 0.402 177.342 176.870 0.117 0.000 1.195 631 L CA 0.986 55.772 54.840 -0.091 0.000 0.920 631 L CB 0.377 42.251 42.059 -0.308 0.000 1.173 631 L HN 0.424 nan 8.230 nan 0.000 0.489 632 Q N 3.696 123.551 119.800 0.092 0.000 2.222 632 Q HA 0.297 4.643 4.340 0.009 0.000 0.211 632 Q C -0.320 175.750 176.000 0.118 0.000 1.013 632 Q CA -0.916 54.956 55.803 0.115 0.000 0.993 632 Q CB 0.507 29.270 28.738 0.041 0.000 1.151 632 Q HN 0.580 nan 8.270 nan 0.000 0.544 633 K N 0.459 120.814 120.400 -0.076 0.000 2.511 633 K HA -0.038 4.287 4.320 0.009 0.000 0.277 633 K C -0.722 175.806 176.600 -0.121 0.000 1.025 633 K CA 0.243 56.365 56.287 -0.275 0.000 1.112 633 K CB -0.152 32.203 32.500 -0.241 0.000 0.859 633 K HN 0.339 nan 8.250 nan 0.000 0.485 634 L N 2.901 124.042 121.223 -0.137 0.000 2.439 634 L HA 0.116 4.461 4.340 0.009 0.000 0.269 634 L C 0.628 177.474 176.870 -0.040 0.000 1.179 634 L CA -0.246 54.541 54.840 -0.087 0.000 0.828 634 L CB 0.464 42.465 42.059 -0.097 0.000 1.106 634 L HN 0.691 nan 8.230 nan 0.000 0.467 635 H N 1.775 120.802 119.070 -0.072 0.000 2.658 635 H HA 0.388 4.949 4.556 0.008 0.000 0.337 635 H C -1.108 174.290 175.328 0.117 0.000 1.009 635 H CA -0.428 55.627 56.048 0.011 0.000 1.231 635 H CB 1.683 31.454 29.762 0.014 0.000 1.508 635 H HN 0.721 nan 8.280 nan 0.000 0.517 636 T N 1.356 115.856 114.554 -0.089 0.000 2.908 636 T HA 0.552 4.907 4.350 0.009 0.000 0.290 636 T C -0.535 174.159 174.700 -0.010 0.000 1.034 636 T CA -1.060 61.051 62.100 0.018 0.000 1.010 636 T CB 2.126 70.960 68.868 -0.055 0.000 1.068 636 T HN 0.400 nan 8.240 nan 0.000 0.481 637 S N 0.857 116.532 115.700 -0.042 0.000 2.572 637 S HA 0.649 5.124 4.470 0.009 0.000 0.274 637 S C -1.189 173.411 174.600 -0.000 0.000 1.150 637 S CA -0.848 57.321 58.200 -0.052 0.000 0.944 637 S CB 0.646 63.743 63.200 -0.170 0.000 1.071 637 S HN 0.736 nan 8.310 nan 0.000 0.479 638 I N 3.189 123.767 120.570 0.014 0.000 2.460 638 I HA 0.672 4.848 4.170 0.009 0.000 0.298 638 I C -0.002 176.155 176.117 0.066 0.000 0.989 638 I CA -0.640 60.679 61.300 0.032 0.000 1.173 638 I CB 1.836 39.831 38.000 -0.007 0.000 1.338 638 I HN 0.761 nan 8.210 nan 0.000 0.456 639 A N 5.001 127.885 122.820 0.108 0.000 2.815 639 A HA 0.677 5.003 4.320 0.009 0.000 0.318 639 A C 0.319 177.940 177.584 0.061 0.000 1.186 639 A CA 0.135 52.231 52.037 0.098 0.000 0.754 639 A CB 0.369 19.472 19.000 0.172 0.000 1.151 639 A HN 1.080 nan 8.150 nan 0.000 0.452 640 G N 2.868 111.684 108.800 0.028 0.000 2.561 640 G HA2 -0.365 3.600 3.960 0.009 0.000 0.289 640 G HA3 -0.365 3.600 3.960 0.009 0.000 0.289 640 G C 1.041 175.936 174.900 -0.009 0.000 1.169 640 G CA 0.693 45.799 45.100 0.011 0.000 0.980 640 G HN 1.531 nan 8.290 nan 0.000 0.550 641 R N 1.416 121.906 120.500 -0.016 0.000 2.310 641 R HA 0.157 4.502 4.340 0.009 0.000 0.202 641 R C 0.511 176.768 176.300 -0.072 0.000 0.933 641 R CA 0.621 56.698 56.100 -0.039 0.000 1.054 641 R CB -0.439 29.843 30.300 -0.031 0.000 0.985 641 R HN 0.548 nan 8.270 nan 0.000 0.489 642 N N 1.465 120.120 118.700 -0.076 0.000 2.497 642 N HA 0.152 4.897 4.740 0.009 0.000 0.271 642 N C -1.327 174.047 175.510 -0.226 0.000 1.142 642 N CA -0.430 52.504 53.050 -0.194 0.000 0.965 642 N CB 1.073 39.453 38.487 -0.179 0.000 1.077 642 N HN 0.020 nan 8.380 nan 0.000 0.462 643 L N 3.680 124.698 121.223 -0.342 0.000 2.343 643 L HA 0.407 4.752 4.340 0.009 0.000 0.278 643 L C -1.710 174.904 176.870 -0.426 0.000 0.996 643 L CA -0.715 53.965 54.840 -0.266 0.000 0.831 643 L CB 0.504 42.465 42.059 -0.163 0.000 1.232 643 L HN 0.427 nan 8.230 nan 0.000 0.413 644 Y N 5.845 126.022 120.300 -0.205 0.000 2.341 644 Y HA 0.594 5.143 4.550 -0.001 0.000 0.340 644 Y C -0.061 175.748 175.900 -0.152 0.000 0.997 644 Y CA -0.381 57.554 58.100 -0.274 0.000 1.149 644 Y CB 1.096 39.085 38.460 -0.784 0.000 1.171 644 Y HN 0.411 nan 8.280 nan 0.000 0.494 645 I N 4.202 124.873 120.570 0.169 0.000 2.389 645 I HA 0.399 4.574 4.170 0.009 0.000 0.288 645 I C -0.252 176.025 176.117 0.267 0.000 0.999 645 I CA -0.811 60.567 61.300 0.130 0.000 1.129 645 I CB 1.640 39.638 38.000 -0.003 0.000 1.288 645 I HN 0.461 nan 8.210 nan 0.000 0.444 646 R N 6.134 126.790 120.500 0.260 0.000 2.204 646 R HA 0.452 4.797 4.340 0.009 0.000 0.341 646 R C -1.307 175.015 176.300 0.036 0.000 1.035 646 R CA -0.503 55.737 56.100 0.234 0.000 0.887 646 R CB 0.484 30.879 30.300 0.158 0.000 1.114 646 R HN 0.352 nan 8.270 nan 0.000 0.473 647 F N 2.240 122.260 119.950 0.116 0.000 2.384 647 F HA 0.272 4.804 4.527 0.008 0.000 0.338 647 F C 0.586 176.382 175.800 -0.007 0.000 1.103 647 F CA 0.036 58.039 58.000 0.006 0.000 1.157 647 F CB 1.397 40.413 39.000 0.027 0.000 1.167 647 F HN 0.379 nan 8.300 nan 0.000 0.529 648 Q N 1.996 121.837 119.800 0.069 0.000 2.315 648 Q HA 0.630 4.976 4.340 0.009 0.000 0.273 648 Q C -1.412 174.614 176.000 0.044 0.000 1.053 648 Q CA -0.569 55.274 55.803 0.067 0.000 0.817 648 Q CB 2.185 30.943 28.738 0.034 0.000 1.326 648 Q HN 0.719 nan 8.270 nan 0.000 0.423 649 S N 2.224 117.995 115.700 0.118 0.000 2.558 649 S HA 0.500 4.976 4.470 0.009 0.000 0.277 649 S C -1.398 173.288 174.600 0.144 0.000 1.143 649 S CA -0.722 57.574 58.200 0.161 0.000 0.865 649 S CB 1.244 64.645 63.200 0.334 0.000 1.102 649 S HN 0.715 nan 8.310 nan 0.000 0.454 650 R N 1.099 121.672 120.500 0.120 0.000 2.726 650 R HA 0.487 4.832 4.340 0.009 0.000 0.272 650 R C 0.185 176.546 176.300 0.102 0.000 1.097 650 R CA 0.364 56.509 56.100 0.075 0.000 1.198 650 R CB 0.500 30.825 30.300 0.040 0.000 1.114 650 R HN 0.753 nan 8.270 nan 0.000 0.550 651 S N -0.878 114.829 115.700 0.012 0.000 2.801 651 S HA 0.274 4.749 4.470 0.009 0.000 0.236 651 S C 0.576 175.036 174.600 -0.233 0.000 0.852 651 S CA -0.327 57.889 58.200 0.026 0.000 1.089 651 S CB 0.617 63.855 63.200 0.063 0.000 1.376 651 S HN 1.105 nan 8.310 nan 0.000 0.470 652 G N 2.937 111.327 108.800 -0.683 0.000 2.596 652 G HA2 -0.322 3.643 3.960 0.009 0.000 0.295 652 G HA3 -0.322 3.643 3.960 0.009 0.000 0.295 652 G C 0.102 174.730 174.900 -0.454 0.000 1.240 652 G CA 0.795 45.232 45.100 -1.105 0.000 0.985 652 G HN 0.486 nan 8.290 nan 0.000 0.555 653 D N 1.835 122.035 120.400 -0.334 0.000 2.349 653 D HA 0.403 5.048 4.640 0.009 0.000 0.214 653 D C 1.367 177.600 176.300 -0.111 0.000 1.063 653 D CA 0.799 54.696 54.000 -0.171 0.000 0.847 653 D CB 0.153 40.880 40.800 -0.122 0.000 0.933 653 D HN 0.759 nan 8.370 nan 0.000 0.513 654 A N 1.242 124.004 122.820 -0.097 0.000 2.371 654 A HA 0.138 4.463 4.320 0.009 0.000 0.257 654 A C 1.422 178.983 177.584 -0.039 0.000 1.089 654 A CA -0.346 51.666 52.037 -0.042 0.000 0.794 654 A CB 0.887 19.891 19.000 0.007 0.000 1.029 654 A HN 0.002 nan 8.150 nan 0.000 0.488 655 M N 1.953 121.533 119.600 -0.033 0.000 2.106 655 M HA -0.105 4.381 4.480 0.009 0.000 0.259 655 M C 1.353 177.658 176.300 0.009 0.000 1.068 655 M CA 2.707 57.994 55.300 -0.023 0.000 1.100 655 M CB -0.849 31.734 32.600 -0.028 0.000 1.351 655 M HN 1.720 nan 8.290 nan 0.000 0.404 656 G N -0.225 108.588 108.800 0.021 0.000 2.144 656 G HA2 -0.249 3.716 3.960 0.009 0.000 0.218 656 G HA3 -0.249 3.716 3.960 0.009 0.000 0.218 656 G C 0.768 175.702 174.900 0.057 0.000 0.988 656 G CA 0.666 45.794 45.100 0.047 0.000 0.659 656 G HN 0.473 nan 8.290 nan 0.000 0.522 657 M N 0.571 120.198 119.600 0.046 0.000 2.082 657 M HA -0.113 4.372 4.480 0.009 0.000 0.258 657 M C 2.339 178.664 176.300 0.041 0.000 1.071 657 M CA 2.441 57.771 55.300 0.050 0.000 1.103 657 M CB -0.612 32.013 32.600 0.042 0.000 1.307 657 M HN 0.357 nan 8.290 nan 0.000 0.409 658 N N 0.186 118.902 118.700 0.027 0.000 2.188 658 N HA -0.174 4.571 4.740 0.009 0.000 0.184 658 N C 1.821 177.328 175.510 -0.006 0.000 1.018 658 N CA 1.448 54.504 53.050 0.011 0.000 0.858 658 N CB -0.442 38.051 38.487 0.009 0.000 0.989 658 N HN 0.499 nan 8.380 nan 0.000 0.426 659 M N 0.878 120.482 119.600 0.007 0.000 2.067 659 M HA -0.111 4.374 4.480 0.009 0.000 0.260 659 M C 1.804 178.070 176.300 -0.057 0.000 1.069 659 M CA 1.396 56.688 55.300 -0.014 0.000 1.117 659 M CB -0.256 32.369 32.600 0.043 0.000 1.334 659 M HN -0.042 nan 8.290 nan 0.000 0.407 660 I N 0.129 120.716 120.570 0.028 0.000 2.394 660 I HA -0.224 3.951 4.170 0.009 0.000 0.251 660 I C 2.427 178.551 176.117 0.012 0.000 1.136 660 I CA 0.918 62.278 61.300 0.099 0.000 1.425 660 I CB -0.307 37.837 38.000 0.241 0.000 1.079 660 I HN 0.265 nan 8.210 nan 0.000 0.425 661 S N 0.055 115.752 115.700 -0.005 0.000 2.368 661 S HA -0.237 4.238 4.470 0.009 0.000 0.225 661 S C 2.065 176.604 174.600 -0.101 0.000 1.030 661 S CA 1.390 59.572 58.200 -0.030 0.000 0.999 661 S CB -0.185 63.012 63.200 -0.006 0.000 0.844 661 S HN 0.368 nan 8.310 nan 0.000 0.459 662 K N 0.643 120.965 120.400 -0.131 0.000 2.057 662 K HA -0.065 4.260 4.320 0.009 0.000 0.206 662 K C 2.173 178.605 176.600 -0.280 0.000 1.050 662 K CA 1.259 57.447 56.287 -0.166 0.000 0.935 662 K CB -0.524 31.891 32.500 -0.143 0.000 0.715 662 K HN 0.366 nan 8.250 nan 0.000 0.439 663 G N -0.268 108.231 108.800 -0.501 0.000 2.408 663 G HA2 -0.201 3.765 3.960 0.009 0.000 0.217 663 G HA3 -0.201 3.765 3.960 0.009 0.000 0.217 663 G C 1.387 175.973 174.900 -0.523 0.000 1.150 663 G CA 1.237 45.763 45.100 -0.957 0.000 0.776 663 G HN 0.312 nan 8.290 nan 0.000 0.542 664 T N 0.697 115.057 114.554 -0.324 0.000 2.746 664 T HA -0.064 4.291 4.350 0.009 0.000 0.267 664 T C 2.185 176.720 174.700 -0.276 0.000 1.039 664 T CA 1.522 63.359 62.100 -0.438 0.000 1.142 664 T CB -0.143 68.510 68.868 -0.358 0.000 0.866 664 T HN 0.445 nan 8.240 nan 0.000 0.444 665 E N 0.537 120.636 120.200 -0.167 0.000 2.077 665 E HA -0.146 4.209 4.350 0.009 0.000 0.193 665 E C 2.246 178.809 176.600 -0.061 0.000 0.989 665 E CA 1.089 57.434 56.400 -0.092 0.000 0.800 665 E CB -0.058 29.597 29.700 -0.076 0.000 0.746 665 E HN 0.276 nan 8.360 nan 0.000 0.452 666 K N 0.565 120.918 120.400 -0.078 0.000 2.097 666 K HA -0.081 4.244 4.320 0.009 0.000 0.205 666 K C 1.840 178.466 176.600 0.044 0.000 1.050 666 K CA 1.157 57.427 56.287 -0.028 0.000 0.938 666 K CB -0.064 32.401 32.500 -0.058 0.000 0.718 666 K HN 0.100 nan 8.250 nan 0.000 0.442 667 A N 0.564 123.419 122.820 0.059 0.000 1.897 667 A HA -0.047 4.279 4.320 0.009 0.000 0.215 667 A C 2.056 179.778 177.584 0.230 0.000 1.181 667 A CA 1.189 53.343 52.037 0.195 0.000 0.620 667 A CB -0.549 18.635 19.000 0.306 0.000 0.821 667 A HN 0.296 nan 8.150 nan 0.000 0.443 668 L N -0.682 120.632 121.223 0.152 0.000 2.093 668 L HA -0.122 4.223 4.340 0.009 0.000 0.208 668 L C 2.873 179.846 176.870 0.172 0.000 1.085 668 L CA 1.353 56.305 54.840 0.188 0.000 0.755 668 L CB -0.442 41.690 42.059 0.122 0.000 0.904 668 L HN 0.499 nan 8.230 nan 0.000 0.435 669 S N 0.225 115.992 115.700 0.112 0.000 2.368 669 S HA -0.234 4.241 4.470 0.009 0.000 0.225 669 S C 2.079 176.783 174.600 0.173 0.000 1.030 669 S CA 1.668 59.927 58.200 0.098 0.000 0.999 669 S CB -0.037 63.186 63.200 0.039 0.000 0.844 669 S HN 0.207 nan 8.310 nan 0.000 0.459 670 K N 0.917 121.433 120.400 0.193 0.000 2.097 670 K HA 0.081 4.406 4.320 0.009 0.000 0.205 670 K C 1.910 178.713 176.600 0.338 0.000 1.050 670 K CA 1.112 57.552 56.287 0.255 0.000 0.938 670 K CB -0.838 31.817 32.500 0.259 0.000 0.718 670 K HN 0.394 nan 8.250 nan 0.000 0.442 671 L N 0.635 122.046 121.223 0.314 0.000 2.141 671 L HA -0.117 4.228 4.340 0.009 0.000 0.209 671 L C 2.315 179.353 176.870 0.280 0.000 1.094 671 L CA 1.815 56.833 54.840 0.297 0.000 0.763 671 L CB -0.646 41.594 42.059 0.301 0.000 0.908 671 L HN 0.469 nan 8.230 nan 0.000 0.437 672 H N -0.243 118.922 119.070 0.158 0.000 2.423 672 H HA -0.119 4.442 4.556 0.008 0.000 0.297 672 H C 1.773 177.128 175.328 0.044 0.000 1.075 672 H CA 1.692 57.803 56.048 0.105 0.000 1.342 672 H CB 0.324 30.129 29.762 0.072 0.000 1.395 672 H HN 0.523 nan 8.280 nan 0.000 0.530 673 E N -0.382 119.885 120.200 0.111 0.000 2.153 673 E HA -0.193 4.162 4.350 0.009 0.000 0.194 673 E C 1.640 178.054 176.600 -0.309 0.000 0.988 673 E CA 1.210 57.565 56.400 -0.074 0.000 0.811 673 E CB -0.045 29.631 29.700 -0.041 0.000 0.746 673 E HN 0.570 nan 8.360 nan 0.000 0.466 674 Y N -1.286 118.819 120.300 -0.325 0.000 2.448 674 Y HA 0.062 4.616 4.550 0.008 0.000 0.289 674 Y C 0.475 175.764 175.900 -1.018 0.000 1.114 674 Y CA 0.461 58.140 58.100 -0.702 0.000 1.235 674 Y CB 0.527 38.365 38.460 -1.036 0.000 1.045 674 Y HN -0.109 nan 8.280 nan 0.000 0.554 675 F N 0.877 120.702 119.950 -0.208 0.000 2.686 675 F HA 0.337 4.872 4.527 0.013 0.000 0.365 675 F C -1.945 173.671 175.800 -0.308 0.000 1.196 675 F CA -2.286 55.580 58.000 -0.223 0.000 1.198 675 F CB 1.215 40.102 39.000 -0.188 0.000 1.454 675 F HN -0.168 nan 8.300 nan 0.000 0.539 676 P HA -0.142 nan 4.420 nan 0.000 0.223 676 P C 0.630 177.791 177.300 -0.231 0.000 1.151 676 P CA 1.364 64.141 63.100 -0.539 0.000 0.787 676 P CB 0.317 31.815 31.700 -0.338 0.000 0.788 677 E N -0.788 119.373 120.200 -0.064 0.000 2.435 677 E HA 0.030 4.386 4.350 0.009 0.000 0.195 677 E C 1.166 177.793 176.600 0.046 0.000 1.029 677 E CA -0.194 56.211 56.400 0.009 0.000 0.865 677 E CB -0.257 29.453 29.700 0.016 0.000 0.833 677 E HN 0.283 nan 8.360 nan 0.000 0.510 678 M N 2.413 122.054 119.600 0.068 0.000 2.269 678 M HA -0.054 4.431 4.480 0.009 0.000 0.350 678 M C -0.160 176.221 176.300 0.134 0.000 1.429 678 M CA 0.504 55.856 55.300 0.087 0.000 1.063 678 M CB 0.557 33.220 32.600 0.105 0.000 1.841 678 M HN -0.090 nan 8.290 nan 0.000 0.455 679 Q N 5.526 125.367 119.800 0.069 0.000 2.271 679 Q HA 0.391 4.736 4.340 0.009 0.000 0.258 679 Q C -1.351 174.669 176.000 0.032 0.000 0.936 679 Q CA -0.600 55.236 55.803 0.055 0.000 0.909 679 Q CB 1.079 29.834 28.738 0.027 0.000 1.253 679 Q HN 0.817 nan 8.270 nan 0.000 0.440 680 I N 5.721 126.310 120.570 0.032 0.000 2.329 680 I HA -0.055 4.120 4.170 0.009 0.000 0.295 680 I C 1.028 177.150 176.117 0.009 0.000 1.109 680 I CA -0.194 61.119 61.300 0.022 0.000 1.297 680 I CB 0.568 38.582 38.000 0.023 0.000 1.433 680 I HN 0.719 nan 8.210 nan 0.000 0.509 681 L N 7.194 128.415 121.223 -0.003 0.000 2.044 681 L HA 0.232 4.578 4.340 0.009 0.000 0.205 681 L C 0.863 177.742 176.870 0.014 0.000 1.075 681 L CA 1.351 56.190 54.840 -0.002 0.000 0.747 681 L CB -0.043 42.003 42.059 -0.020 0.000 0.903 681 L HN 0.660 nan 8.230 nan 0.000 0.435 682 A N -2.336 120.499 122.820 0.024 0.000 2.547 682 A HA 0.448 4.773 4.320 0.009 0.000 0.297 682 A C 0.271 177.892 177.584 0.062 0.000 1.056 682 A CA 0.119 52.183 52.037 0.044 0.000 0.688 682 A CB 0.745 19.780 19.000 0.059 0.000 1.282 682 A HN -0.063 nan 8.150 nan 0.000 0.400 683 V N 1.382 121.331 119.914 0.058 0.000 2.626 683 V HA 0.052 4.177 4.120 0.009 0.000 0.252 683 V C 0.942 177.098 176.094 0.103 0.000 1.067 683 V CA 2.572 64.912 62.300 0.066 0.000 1.081 683 V CB 0.141 31.987 31.823 0.038 0.000 0.686 683 V HN 1.169 nan 8.190 nan 0.000 0.468 684 S N -0.441 115.324 115.700 0.108 0.000 2.596 684 S HA 0.624 5.099 4.470 0.009 0.000 0.318 684 S C 0.476 175.172 174.600 0.160 0.000 1.097 684 S CA -0.015 58.270 58.200 0.143 0.000 1.080 684 S CB 1.254 64.525 63.200 0.119 0.000 0.991 684 S HN 0.485 nan 8.310 nan 0.000 0.471 685 G N 3.125 112.062 108.800 0.229 0.000 3.609 685 G HA2 0.208 4.173 3.960 0.009 0.000 0.280 685 G HA3 0.208 4.173 3.960 0.009 0.000 0.280 685 G C 0.382 175.469 174.900 0.311 0.000 1.155 685 G CA -0.613 44.663 45.100 0.294 0.000 0.876 685 G HN 0.830 nan 8.290 nan 0.000 0.535 686 N N -1.465 117.369 118.700 0.223 0.000 2.753 686 N HA -0.238 4.507 4.740 0.009 0.000 0.251 686 N C 0.368 175.998 175.510 0.200 0.000 1.097 686 N CA 0.810 53.961 53.050 0.168 0.000 0.786 686 N CB -1.530 37.027 38.487 0.117 0.000 1.137 686 N HN 0.531 nan 8.380 nan 0.000 0.566 687 Y N -0.295 120.068 120.300 0.105 0.000 2.457 687 Y HA 0.218 4.777 4.550 0.015 0.000 0.263 687 Y C 1.720 177.672 175.900 0.086 0.000 1.164 687 Y CA -0.051 58.094 58.100 0.074 0.000 1.274 687 Y CB -0.023 38.533 38.460 0.159 0.000 1.097 687 Y HN 0.368 nan 8.280 nan 0.000 0.523 688 C N -0.880 118.486 119.300 0.111 0.000 2.436 688 C HA -0.061 4.404 4.460 0.009 0.000 0.277 688 C C 1.235 176.203 174.990 -0.037 0.000 1.241 688 C CA 0.991 60.041 59.018 0.054 0.000 1.721 688 C CB -1.265 26.534 27.740 0.099 0.000 2.043 688 C HN 0.321 nan 8.230 nan 0.000 0.472 689 T N 0.927 115.463 114.554 -0.029 0.000 2.829 689 T HA 0.380 4.735 4.350 0.009 0.000 0.282 689 T C -0.959 173.761 174.700 0.034 0.000 0.990 689 T CA 0.150 62.261 62.100 0.019 0.000 1.028 689 T CB 1.308 70.180 68.868 0.008 0.000 0.951 689 T HN 0.304 nan 8.240 nan 0.000 0.460 690 D N 1.894 122.325 120.400 0.052 0.000 2.349 690 D HA 0.327 4.972 4.640 0.009 0.000 0.232 690 D C 0.087 176.415 176.300 0.047 0.000 1.071 690 D CA -0.471 53.561 54.000 0.053 0.000 0.832 690 D CB 0.393 41.230 40.800 0.063 0.000 1.086 690 D HN 0.510 nan 8.370 nan 0.000 0.504 691 K N 0.861 121.286 120.400 0.042 0.000 3.341 691 K HA -0.224 4.101 4.320 0.009 0.000 0.305 691 K C -0.539 176.076 176.600 0.025 0.000 1.270 691 K CA 0.776 57.084 56.287 0.036 0.000 0.897 691 K CB -0.965 31.559 32.500 0.040 0.000 1.264 691 K HN 0.322 nan 8.250 nan 0.000 0.468 692 K N 0.216 120.630 120.400 0.023 0.000 2.435 692 K HA 0.392 4.717 4.320 0.009 0.000 0.251 692 K C -2.688 173.915 176.600 0.004 0.000 0.954 692 K CA -2.056 54.238 56.287 0.012 0.000 0.820 692 K CB 1.271 33.782 32.500 0.017 0.000 1.292 692 K HN -0.226 nan 8.250 nan 0.000 0.436 693 P HA 0.265 nan 4.420 nan 0.000 0.268 693 P C -1.368 175.924 177.300 -0.015 0.000 1.204 693 P CA -0.373 62.714 63.100 -0.022 0.000 0.768 693 P CB 0.958 32.631 31.700 -0.045 0.000 0.842 694 A N 2.088 124.903 122.820 -0.007 0.000 2.532 694 A HA 0.538 4.863 4.320 0.009 0.000 0.296 694 A C 0.853 178.451 177.584 0.024 0.000 1.058 694 A CA -0.086 51.950 52.037 -0.001 0.000 0.729 694 A CB 0.893 19.890 19.000 -0.005 0.000 1.285 694 A HN 0.391 nan 8.150 nan 0.000 0.396 695 A N 1.885 124.721 122.820 0.027 0.000 2.024 695 A HA -0.090 4.235 4.320 0.009 0.000 0.220 695 A C 1.775 179.419 177.584 0.100 0.000 1.164 695 A CA 1.914 54.003 52.037 0.087 0.000 0.643 695 A CB -0.586 18.456 19.000 0.071 0.000 0.806 695 A HN 1.352 nan 8.150 nan 0.000 0.451 696 I N -0.217 120.354 120.570 0.001 0.000 2.286 696 I HA -0.268 3.907 4.170 0.009 0.000 0.248 696 I C 1.852 177.923 176.117 -0.077 0.000 1.115 696 I CA 1.621 62.863 61.300 -0.097 0.000 1.392 696 I CB -0.177 37.669 38.000 -0.257 0.000 1.065 696 I HN 0.280 nan 8.210 nan 0.000 0.418 697 N N 0.452 119.144 118.700 -0.014 0.000 2.166 697 N HA -0.257 4.489 4.740 0.009 0.000 0.186 697 N C 1.473 177.039 175.510 0.094 0.000 1.019 697 N CA 1.442 54.504 53.050 0.020 0.000 0.856 697 N CB -0.623 37.895 38.487 0.050 0.000 0.993 697 N HN 0.625 nan 8.380 nan 0.000 0.426 698 W N 1.270 122.541 121.300 -0.049 0.000 2.381 698 W HA -0.021 4.644 4.660 0.007 0.000 0.301 698 W C 1.416 177.914 176.519 -0.034 0.000 1.205 698 W CA 0.751 58.082 57.345 -0.024 0.000 1.285 698 W CB -0.060 29.401 29.460 0.001 0.000 1.133 698 W HN -0.004 nan 8.180 nan 0.000 0.521 699 I N 0.265 120.839 120.570 0.007 0.000 2.585 699 I HA -0.153 4.022 4.170 0.009 0.000 0.254 699 I C 2.108 178.140 176.117 -0.141 0.000 1.129 699 I CA 0.886 62.129 61.300 -0.096 0.000 1.455 699 I CB -0.311 37.693 38.000 0.006 0.000 1.111 699 I HN -0.246 nan 8.210 nan 0.000 0.433 700 E N 0.883 120.998 120.200 -0.141 0.000 2.415 700 E HA 0.224 4.580 4.350 0.009 0.000 0.197 700 E C 0.984 177.504 176.600 -0.133 0.000 1.007 700 E CA 0.602 56.903 56.400 -0.163 0.000 0.890 700 E CB 0.202 29.751 29.700 -0.252 0.000 0.891 700 E HN 0.367 nan 8.360 nan 0.000 0.496 701 G N 1.722 110.452 108.800 -0.116 0.000 2.758 701 G HA2 -0.238 3.727 3.960 0.009 0.000 0.686 701 G HA3 -0.238 3.727 3.960 0.009 0.000 0.686 701 G C -0.481 174.385 174.900 -0.057 0.000 1.389 701 G CA -0.095 44.954 45.100 -0.086 0.000 0.845 701 G HN 0.230 nan 8.290 nan 0.000 0.572 702 R N 0.276 120.760 120.500 -0.026 0.000 2.563 702 R HA 0.585 4.931 4.340 0.009 0.000 0.262 702 R C 1.009 177.315 176.300 0.011 0.000 1.128 702 R CA 0.790 56.886 56.100 -0.006 0.000 0.969 702 R CB 0.974 31.276 30.300 0.003 0.000 1.251 702 R HN 2.815 nan 8.270 nan 0.000 0.442 703 G N 3.377 112.187 108.800 0.016 0.000 2.591 703 G HA2 -0.294 3.671 3.960 0.009 0.000 0.298 703 G HA3 -0.294 3.671 3.960 0.009 0.000 0.298 703 G C -1.111 173.790 174.900 0.002 0.000 1.195 703 G CA 0.220 45.330 45.100 0.016 0.000 0.989 703 G HN 0.503 nan 8.290 nan 0.000 0.551 704 K N 1.354 121.755 120.400 0.002 0.000 2.248 704 K HA 0.575 4.900 4.320 0.009 0.000 0.281 704 K C -0.299 176.292 176.600 -0.015 0.000 1.054 704 K CA -0.226 56.055 56.287 -0.010 0.000 0.903 704 K CB 1.492 33.985 32.500 -0.012 0.000 1.077 704 K HN 0.422 nan 8.250 nan 0.000 0.474 705 S N 1.686 117.367 115.700 -0.032 0.000 2.475 705 S HA 0.470 4.945 4.470 0.009 0.000 0.281 705 S C -0.033 174.540 174.600 -0.044 0.000 1.198 705 S CA -0.770 57.400 58.200 -0.050 0.000 1.063 705 S CB 0.885 64.040 63.200 -0.076 0.000 0.972 705 S HN 0.298 nan 8.310 nan 0.000 0.486 706 V N 3.095 122.984 119.914 -0.042 0.000 2.925 706 V HA 0.660 4.785 4.120 0.009 0.000 0.311 706 V C -0.604 175.469 176.094 -0.034 0.000 1.104 706 V CA -0.795 61.485 62.300 -0.033 0.000 0.954 706 V CB 2.043 33.852 31.823 -0.024 0.000 1.022 706 V HN 0.590 nan 8.190 nan 0.000 0.427 707 V N 3.072 122.971 119.914 -0.026 0.000 2.656 707 V HA 0.763 4.888 4.120 0.009 0.000 0.307 707 V C -0.796 175.292 176.094 -0.010 0.000 1.051 707 V CA -0.199 62.091 62.300 -0.018 0.000 0.893 707 V CB 1.789 33.604 31.823 -0.013 0.000 0.999 707 V HN 1.165 nan 8.190 nan 0.000 0.426 708 C N 5.755 125.047 119.300 -0.013 0.000 2.779 708 C HA 0.981 5.446 4.460 0.009 0.000 0.314 708 C C -0.815 174.152 174.990 -0.037 0.000 1.231 708 C CA 0.008 59.016 59.018 -0.017 0.000 1.652 708 C CB 1.516 29.243 27.740 -0.023 0.000 2.198 708 C HN 1.113 nan 8.230 nan 0.000 0.483 709 E N 2.536 122.710 120.200 -0.043 0.000 2.407 709 E HA 0.751 5.106 4.350 0.009 0.000 0.279 709 E C -1.484 175.064 176.600 -0.086 0.000 1.012 709 E CA -0.747 55.585 56.400 -0.113 0.000 0.800 709 E CB 1.590 31.276 29.700 -0.025 0.000 1.276 709 E HN 1.119 nan 8.360 nan 0.000 0.452 710 A N 0.983 123.707 122.820 -0.161 0.000 2.610 710 A HA 0.628 4.953 4.320 0.009 0.000 0.291 710 A C -1.577 175.973 177.584 -0.057 0.000 1.086 710 A CA -0.709 51.290 52.037 -0.063 0.000 0.677 710 A CB 1.968 20.941 19.000 -0.045 0.000 1.278 710 A HN 0.370 nan 8.150 nan 0.000 0.414 711 V N 2.306 122.240 119.914 0.033 0.000 2.409 711 V HA 0.431 4.557 4.120 0.009 0.000 0.291 711 V C -0.790 175.326 176.094 0.037 0.000 1.020 711 V CA -0.461 61.882 62.300 0.071 0.000 0.848 711 V CB 1.371 33.265 31.823 0.120 0.000 0.990 711 V HN 0.627 nan 8.190 nan 0.000 0.430 712 I N 6.603 127.190 120.570 0.028 0.000 2.328 712 I HA 0.406 4.581 4.170 0.009 0.000 0.287 712 I C -2.398 173.734 176.117 0.026 0.000 1.012 712 I CA -2.912 58.399 61.300 0.019 0.000 1.195 712 I CB 1.240 39.245 38.000 0.008 0.000 1.350 712 I HN 0.336 nan 8.210 nan 0.000 0.464 713 P HA 0.030 nan 4.420 nan 0.000 0.265 713 P C 0.818 178.129 177.300 0.019 0.000 1.187 713 P CA 0.112 63.225 63.100 0.022 0.000 0.766 713 P CB 0.831 32.542 31.700 0.017 0.000 0.820 714 A N 4.058 126.889 122.820 0.019 0.000 1.948 714 A HA -0.276 4.049 4.320 0.009 0.000 0.220 714 A C 2.110 179.702 177.584 0.013 0.000 1.177 714 A CA 2.032 54.079 52.037 0.016 0.000 0.636 714 A CB -1.096 17.913 19.000 0.015 0.000 0.815 714 A HN 0.597 nan 8.150 nan 0.000 0.449 715 K N -0.480 119.926 120.400 0.011 0.000 2.026 715 K HA -0.083 4.242 4.320 0.009 0.000 0.208 715 K C 1.799 178.404 176.600 0.009 0.000 1.048 715 K CA 1.571 57.864 56.287 0.009 0.000 0.929 715 K CB -0.271 32.234 32.500 0.008 0.000 0.713 715 K HN 0.230 nan 8.250 nan 0.000 0.439 716 V N 0.872 120.792 119.914 0.010 0.000 2.407 716 V HA -0.222 3.903 4.120 0.009 0.000 0.248 716 V C 2.273 178.372 176.094 0.009 0.000 1.055 716 V CA 1.492 63.797 62.300 0.009 0.000 1.049 716 V CB -0.151 31.678 31.823 0.010 0.000 0.662 716 V HN 0.177 nan 8.190 nan 0.000 0.455 717 V N -0.242 119.678 119.914 0.010 0.000 2.490 717 V HA -0.249 3.876 4.120 0.009 0.000 0.250 717 V C 2.509 178.608 176.094 0.007 0.000 1.061 717 V CA 2.279 64.584 62.300 0.009 0.000 1.064 717 V CB -0.758 31.072 31.823 0.011 0.000 0.670 717 V HN 0.474 nan 8.190 nan 0.000 0.461 718 R N -0.193 120.311 120.500 0.007 0.000 2.062 718 R HA -0.118 4.227 4.340 0.009 0.000 0.229 718 R C 2.331 178.634 176.300 0.005 0.000 1.128 718 R CA 1.630 57.734 56.100 0.006 0.000 0.960 718 R CB -0.025 30.279 30.300 0.006 0.000 0.855 718 R HN 0.605 nan 8.270 nan 0.000 0.432 719 E N -0.757 119.446 120.200 0.005 0.000 2.060 719 E HA -0.086 4.269 4.350 0.009 0.000 0.189 719 E C 1.893 178.496 176.600 0.005 0.000 0.974 719 E CA 1.140 57.543 56.400 0.005 0.000 0.808 719 E CB 0.275 29.979 29.700 0.005 0.000 0.768 719 E HN 0.105 nan 8.360 nan 0.000 0.453 720 V N 0.959 120.877 119.914 0.006 0.000 2.535 720 V HA -0.094 4.031 4.120 0.009 0.000 0.246 720 V C 1.899 177.997 176.094 0.005 0.000 1.045 720 V CA 1.169 63.473 62.300 0.006 0.000 1.058 720 V CB -0.080 31.748 31.823 0.007 0.000 0.689 720 V HN 0.222 nan 8.190 nan 0.000 0.461 721 L N -0.976 120.250 121.223 0.005 0.000 2.638 721 L HA 0.272 4.617 4.340 0.009 0.000 0.232 721 L C 0.668 177.539 176.870 0.002 0.000 1.099 721 L CA -0.064 54.779 54.840 0.004 0.000 0.883 721 L CB 0.171 42.233 42.059 0.005 0.000 1.136 721 L HN 0.150 nan 8.230 nan 0.000 0.492 722 K N 0.712 121.113 120.400 0.002 0.000 3.167 722 K HA -0.162 4.163 4.320 0.009 0.000 0.272 722 K C 0.090 176.691 176.600 0.001 0.000 1.137 722 K CA 1.016 57.304 56.287 0.001 0.000 0.800 722 K CB -2.325 30.175 32.500 -0.000 0.000 1.253 722 K HN 0.475 nan 8.250 nan 0.000 0.497 723 T N -1.715 112.841 114.554 0.002 0.000 2.612 723 T HA 0.613 4.968 4.350 0.009 0.000 0.296 723 T C -1.159 173.544 174.700 0.005 0.000 1.148 723 T CA 0.377 62.479 62.100 0.003 0.000 1.077 723 T CB 1.691 70.560 68.868 0.002 0.000 1.591 723 T HN 0.276 nan 8.240 nan 0.000 0.479 724 T N -1.318 113.240 114.554 0.007 0.000 2.901 724 T HA 0.491 4.846 4.350 0.009 0.000 0.293 724 T C 1.074 175.782 174.700 0.012 0.000 1.084 724 T CA -0.138 61.968 62.100 0.009 0.000 1.008 724 T CB 1.016 69.889 68.868 0.009 0.000 1.170 724 T HN 0.461 nan 8.240 nan 0.000 0.509 725 T N 0.410 114.974 114.554 0.016 0.000 2.720 725 T HA -0.128 4.227 4.350 0.009 0.000 0.268 725 T C 1.651 176.364 174.700 0.021 0.000 1.037 725 T CA 1.958 64.071 62.100 0.021 0.000 1.144 725 T CB -0.427 68.457 68.868 0.026 0.000 0.864 725 T HN 0.822 nan 8.240 nan 0.000 0.444 726 E N 0.543 120.754 120.200 0.018 0.000 2.077 726 E HA -0.133 4.222 4.350 0.009 0.000 0.193 726 E C 2.340 178.949 176.600 0.015 0.000 0.989 726 E CA 1.040 57.450 56.400 0.016 0.000 0.800 726 E CB -0.167 29.541 29.700 0.013 0.000 0.746 726 E HN 0.494 nan 8.360 nan 0.000 0.452 727 A N 0.727 123.555 122.820 0.012 0.000 1.929 727 A HA -0.126 4.199 4.320 0.009 0.000 0.216 727 A C 2.144 179.735 177.584 0.011 0.000 1.176 727 A CA 1.114 53.157 52.037 0.010 0.000 0.628 727 A CB -0.292 18.712 19.000 0.007 0.000 0.816 727 A HN 0.246 nan 8.150 nan 0.000 0.444 728 M N -0.416 119.192 119.600 0.013 0.000 2.117 728 M HA -0.078 4.408 4.480 0.009 0.000 0.262 728 M C 2.135 178.446 176.300 0.019 0.000 1.065 728 M CA 1.355 56.663 55.300 0.014 0.000 1.114 728 M CB -1.085 31.524 32.600 0.014 0.000 1.361 728 M HN 0.425 nan 8.290 nan 0.000 0.408 729 I N -0.311 120.273 120.570 0.024 0.000 2.202 729 I HA -0.281 3.894 4.170 0.009 0.000 0.242 729 I C 2.479 178.612 176.117 0.025 0.000 1.091 729 I CA 1.226 62.544 61.300 0.030 0.000 1.368 729 I CB -0.390 37.630 38.000 0.033 0.000 1.058 729 I HN 0.371 nan 8.210 nan 0.000 0.410 730 E N 0.663 120.875 120.200 0.020 0.000 2.085 730 E HA -0.198 4.158 4.350 0.009 0.000 0.194 730 E C 2.257 178.867 176.600 0.016 0.000 0.994 730 E CA 1.469 57.879 56.400 0.017 0.000 0.801 730 E CB 0.194 29.901 29.700 0.013 0.000 0.743 730 E HN 0.269 nan 8.360 nan 0.000 0.453 731 V N 1.015 120.938 119.914 0.014 0.000 2.323 731 V HA -0.214 3.911 4.120 0.009 0.000 0.244 731 V C 2.186 178.292 176.094 0.019 0.000 1.041 731 V CA 1.926 64.233 62.300 0.012 0.000 1.025 731 V CB -0.804 31.023 31.823 0.006 0.000 0.656 731 V HN 0.332 nan 8.190 nan 0.000 0.451 732 N N 0.400 119.115 118.700 0.024 0.000 2.061 732 N HA -0.181 4.564 4.740 0.009 0.000 0.193 732 N C 1.668 177.204 175.510 0.043 0.000 1.030 732 N CA 1.899 54.970 53.050 0.035 0.000 0.856 732 N CB -0.260 38.249 38.487 0.037 0.000 1.023 732 N HN 0.459 nan 8.380 nan 0.000 0.424 733 I N 0.240 120.833 120.570 0.038 0.000 2.179 733 I HA -0.243 3.932 4.170 0.009 0.000 0.242 733 I C 1.511 177.653 176.117 0.041 0.000 1.088 733 I CA 1.027 62.352 61.300 0.040 0.000 1.357 733 I CB -0.274 37.745 38.000 0.031 0.000 1.051 733 I HN 0.300 nan 8.210 nan 0.000 0.409 734 N N 0.184 118.903 118.700 0.031 0.000 2.424 734 N HA -0.086 4.659 4.740 0.009 0.000 0.178 734 N C 1.619 177.144 175.510 0.026 0.000 1.060 734 N CA 0.555 53.621 53.050 0.027 0.000 0.901 734 N CB 0.340 38.837 38.487 0.018 0.000 0.979 734 N HN 0.437 nan 8.380 nan 0.000 0.451 735 K N 1.054 121.470 120.400 0.027 0.000 2.159 735 K HA 0.103 4.429 4.320 0.009 0.000 0.210 735 K C 1.154 177.777 176.600 0.038 0.000 1.026 735 K CA 0.400 56.700 56.287 0.021 0.000 0.959 735 K CB 0.189 32.696 32.500 0.012 0.000 0.890 735 K HN -0.129 nan 8.250 nan 0.000 0.459 736 N N 0.856 119.591 118.700 0.059 0.000 2.409 736 N HA -0.021 4.724 4.740 0.009 0.000 0.179 736 N C 1.661 177.287 175.510 0.194 0.000 1.032 736 N CA 0.763 53.873 53.050 0.099 0.000 0.898 736 N CB 0.170 38.717 38.487 0.099 0.000 0.971 736 N HN 0.240 nan 8.380 nan 0.000 0.441 737 L N -0.947 120.372 121.223 0.160 0.000 2.379 737 L HA 0.134 4.479 4.340 0.009 0.000 0.190 737 L C 2.013 178.991 176.870 0.179 0.000 1.111 737 L CA 0.293 55.255 54.840 0.203 0.000 0.820 737 L CB -0.564 41.549 42.059 0.089 0.000 1.046 737 L HN -0.159 nan 8.230 nan 0.000 0.485 738 V N 0.623 120.595 119.914 0.097 0.000 2.307 738 V HA -0.140 3.986 4.120 0.009 0.000 0.245 738 V C 2.618 178.742 176.094 0.051 0.000 1.045 738 V CA 2.048 64.389 62.300 0.068 0.000 1.024 738 V CB -1.330 30.518 31.823 0.041 0.000 0.651 738 V HN 0.571 nan 8.190 nan 0.000 0.449 739 G N -0.446 108.375 108.800 0.035 0.000 2.459 739 G HA2 -0.263 3.702 3.960 0.009 0.000 0.217 739 G HA3 -0.263 3.702 3.960 0.009 0.000 0.217 739 G C 1.867 176.753 174.900 -0.023 0.000 1.183 739 G CA 1.257 46.360 45.100 0.004 0.000 0.776 739 G HN 0.489 nan 8.290 nan 0.000 0.552 740 S N 0.881 116.561 115.700 -0.034 0.000 2.399 740 S HA -0.016 4.459 4.470 0.009 0.000 0.231 740 S C 2.737 177.248 174.600 -0.148 0.000 1.022 740 S CA 1.212 59.314 58.200 -0.163 0.000 0.983 740 S CB -0.318 62.689 63.200 -0.321 0.000 0.803 740 S HN 0.611 nan 8.310 nan 0.000 0.480 741 A N 1.571 124.404 122.820 0.022 0.000 1.873 741 A HA -0.062 4.263 4.320 0.009 0.000 0.215 741 A C 2.040 179.628 177.584 0.006 0.000 1.186 741 A CA 1.378 53.456 52.037 0.068 0.000 0.616 741 A CB -0.480 18.600 19.000 0.133 0.000 0.823 741 A HN 0.370 nan 8.150 nan 0.000 0.442 742 M N -0.196 119.403 119.600 -0.002 0.000 2.229 742 M HA -0.001 4.484 4.480 0.009 0.000 0.264 742 M C 2.233 178.514 176.300 -0.033 0.000 1.063 742 M CA 1.136 56.429 55.300 -0.012 0.000 1.114 742 M CB -1.576 31.019 32.600 -0.008 0.000 1.387 742 M HN 0.459 nan 8.290 nan 0.000 0.420 743 A N -0.559 122.227 122.820 -0.056 0.000 2.206 743 A HA 0.386 4.712 4.320 0.009 0.000 0.211 743 A C 1.558 179.089 177.584 -0.089 0.000 1.158 743 A CA 0.863 52.855 52.037 -0.074 0.000 0.761 743 A CB -0.906 18.037 19.000 -0.095 0.000 0.801 743 A HN 0.652 nan 8.150 nan 0.000 0.473 744 G N -0.276 108.471 108.800 -0.088 0.000 2.256 744 G HA2 -0.180 3.785 3.960 0.009 0.000 0.272 744 G HA3 -0.180 3.785 3.960 0.009 0.000 0.272 744 G C 0.195 175.007 174.900 -0.146 0.000 1.076 744 G CA 0.533 45.581 45.100 -0.088 0.000 0.882 744 G HN 0.949 nan 8.290 nan 0.000 0.497 745 S N -0.476 115.081 115.700 -0.239 0.000 2.565 745 S HA 0.675 5.150 4.470 0.009 0.000 0.274 745 S C 0.680 175.046 174.600 -0.391 0.000 1.309 745 S CA -0.687 57.287 58.200 -0.377 0.000 1.043 745 S CB 0.268 63.101 63.200 -0.611 0.000 0.939 745 S HN 0.387 nan 8.310 nan 0.000 0.504 746 I N 4.304 124.652 120.570 -0.370 0.000 2.354 746 I HA 0.358 4.533 4.170 0.009 0.000 0.286 746 I C 1.296 177.020 176.117 -0.656 0.000 1.007 746 I CA 0.053 61.104 61.300 -0.416 0.000 1.167 746 I CB 0.302 38.149 38.000 -0.255 0.000 1.320 746 I HN 1.009 nan 8.210 nan 0.000 0.458 747 G N 4.871 113.021 108.800 -1.083 0.000 2.176 747 G HA2 -0.223 3.742 3.960 0.009 0.000 0.253 747 G HA3 -0.223 3.742 3.960 0.009 0.000 0.253 747 G C 0.824 175.305 174.900 -0.699 0.000 0.979 747 G CA 0.047 44.240 45.100 -1.512 0.000 0.641 747 G HN 0.880 nan 8.290 nan 0.000 0.530 748 G N -0.160 108.265 108.800 -0.626 0.000 4.084 748 G HA2 0.475 4.440 3.960 0.009 0.000 0.293 748 G HA3 0.475 4.440 3.960 0.009 0.000 0.293 748 G C 0.114 174.779 174.900 -0.392 0.000 1.303 748 G CA -0.435 44.424 45.100 -0.401 0.000 1.289 748 G HN 0.410 nan 8.290 nan 0.000 0.609 749 Y N 1.604 121.831 120.300 -0.122 0.000 2.903 749 Y HA 0.240 4.795 4.550 0.008 0.000 0.387 749 Y C 0.719 176.628 175.900 0.015 0.000 1.189 749 Y CA -0.823 57.256 58.100 -0.035 0.000 1.856 749 Y CB -0.402 38.064 38.460 0.010 0.000 1.917 749 Y HN 0.566 nan 8.280 nan 0.000 0.448 750 N N -1.938 116.810 118.700 0.080 0.000 2.934 750 N HA 0.649 5.394 4.740 0.009 0.000 0.253 750 N C 0.101 175.643 175.510 0.054 0.000 1.466 750 N CA -0.532 52.566 53.050 0.080 0.000 0.858 750 N CB 0.779 39.314 38.487 0.079 0.000 1.459 750 N HN -0.051 nan 8.380 nan 0.000 0.532 751 A N -0.438 122.434 122.820 0.087 0.000 1.871 751 A HA 0.085 4.410 4.320 0.009 0.000 0.211 751 A C 0.757 178.436 177.584 0.158 0.000 1.207 751 A CA 1.654 53.741 52.037 0.084 0.000 0.620 751 A CB -0.941 18.097 19.000 0.063 0.000 0.860 751 A HN 1.008 nan 8.150 nan 0.000 0.450 752 H N -5.182 113.876 119.070 -0.021 0.000 3.582 752 H HA 0.597 5.158 4.556 0.009 0.000 0.218 752 H C 0.731 176.040 175.328 -0.031 0.000 1.325 752 H CA 0.114 56.145 56.048 -0.029 0.000 1.176 752 H CB -0.332 29.414 29.762 -0.026 0.000 2.765 752 H HN 0.236 nan 8.280 nan 0.000 0.553 753 A N 1.248 124.015 122.820 -0.088 0.000 1.997 753 A HA -0.186 4.139 4.320 0.009 0.000 0.221 753 A C 2.541 180.020 177.584 -0.174 0.000 1.172 753 A CA 2.174 54.124 52.037 -0.145 0.000 0.645 753 A CB -0.865 18.101 19.000 -0.057 0.000 0.813 753 A HN 0.795 nan 8.150 nan 0.000 0.454 754 A N -0.173 122.569 122.820 -0.129 0.000 1.969 754 A HA -0.172 4.153 4.320 0.009 0.000 0.218 754 A C 1.917 179.416 177.584 -0.142 0.000 1.169 754 A CA 1.636 53.594 52.037 -0.133 0.000 0.635 754 A CB -0.561 18.387 19.000 -0.087 0.000 0.810 754 A HN 0.554 nan 8.150 nan 0.000 0.445 755 N N 0.032 118.645 118.700 -0.144 0.000 2.069 755 N HA -0.131 4.614 4.740 0.009 0.000 0.191 755 N C 1.493 176.914 175.510 -0.148 0.000 1.031 755 N CA 1.687 54.666 53.050 -0.120 0.000 0.852 755 N CB -0.376 38.069 38.487 -0.070 0.000 1.018 755 N HN 0.502 nan 8.380 nan 0.000 0.423 756 I N -0.012 120.424 120.570 -0.223 0.000 2.333 756 I HA -0.118 4.057 4.170 0.009 0.000 0.246 756 I C 2.183 178.220 176.117 -0.133 0.000 1.106 756 I CA 0.344 61.547 61.300 -0.162 0.000 1.411 756 I CB -0.227 37.662 38.000 -0.185 0.000 1.082 756 I HN -0.140 nan 8.210 nan 0.000 0.420 757 V N 0.391 120.186 119.914 -0.198 0.000 2.255 757 V HA -0.332 3.793 4.120 0.009 0.000 0.247 757 V C 2.485 178.363 176.094 -0.360 0.000 1.051 757 V CA 2.621 64.722 62.300 -0.331 0.000 1.018 757 V CB -1.052 30.501 31.823 -0.450 0.000 0.641 757 V HN 0.465 nan 8.190 nan 0.000 0.445 758 T N 0.148 114.552 114.554 -0.249 0.000 2.788 758 T HA -0.133 4.222 4.350 0.009 0.000 0.268 758 T C 1.986 176.679 174.700 -0.011 0.000 1.044 758 T CA 1.533 63.554 62.100 -0.132 0.000 1.139 758 T CB -0.375 68.440 68.868 -0.088 0.000 0.867 758 T HN 0.575 nan 8.240 nan 0.000 0.454 759 A N 1.045 123.854 122.820 -0.018 0.000 1.897 759 A HA 0.087 4.412 4.320 0.009 0.000 0.215 759 A C 2.267 179.886 177.584 0.057 0.000 1.181 759 A CA 0.911 52.959 52.037 0.018 0.000 0.620 759 A CB -0.644 18.356 19.000 0.000 0.000 0.821 759 A HN 0.498 nan 8.150 nan 0.000 0.443 760 I N -1.748 118.867 120.570 0.074 0.000 2.315 760 I HA -0.241 3.934 4.170 0.009 0.000 0.248 760 I C 2.342 178.581 176.117 0.203 0.000 1.117 760 I CA 1.151 62.523 61.300 0.119 0.000 1.404 760 I CB -0.362 37.712 38.000 0.124 0.000 1.071 760 I HN 0.326 nan 8.210 nan 0.000 0.419 761 Y N 0.799 121.088 120.300 -0.019 0.000 2.163 761 Y HA -0.178 4.377 4.550 0.008 0.000 0.288 761 Y C 2.447 178.345 175.900 -0.004 0.000 1.136 761 Y CA 1.096 59.188 58.100 -0.013 0.000 1.147 761 Y CB -0.671 37.782 38.460 -0.011 0.000 0.987 761 Y HN 0.062 nan 8.280 nan 0.000 0.509 762 I N -0.651 120.018 120.570 0.165 0.000 2.226 762 I HA -0.338 3.837 4.170 0.009 0.000 0.245 762 I C 2.498 178.650 176.117 0.059 0.000 1.100 762 I CA 1.304 62.659 61.300 0.091 0.000 1.374 762 I CB -0.565 37.477 38.000 0.071 0.000 1.057 762 I HN 0.148 nan 8.210 nan 0.000 0.413 763 A N -0.632 122.222 122.820 0.056 0.000 1.930 763 A HA -0.174 4.152 4.320 0.009 0.000 0.217 763 A C 2.036 179.630 177.584 0.018 0.000 1.175 763 A CA 1.329 53.387 52.037 0.036 0.000 0.627 763 A CB -0.784 18.237 19.000 0.035 0.000 0.815 763 A HN 0.564 nan 8.150 nan 0.000 0.443 764 C N -0.682 118.623 119.300 0.007 0.000 2.688 764 C HA 0.506 4.971 4.460 0.009 0.000 0.297 764 C C 1.731 176.688 174.990 -0.054 0.000 1.308 764 C CA -0.152 58.849 59.018 -0.028 0.000 1.726 764 C CB -1.183 26.528 27.740 -0.048 0.000 1.982 764 C HN 1.026 nan 8.230 nan 0.000 0.604 765 G N 1.369 110.151 108.800 -0.031 0.000 2.179 765 G HA2 -0.192 3.773 3.960 0.009 0.000 0.257 765 G HA3 -0.192 3.773 3.960 0.009 0.000 0.257 765 G C 0.040 174.899 174.900 -0.068 0.000 1.010 765 G CA 0.099 45.179 45.100 -0.032 0.000 0.736 765 G HN 0.535 nan 8.290 nan 0.000 0.513 766 Q N 0.037 119.764 119.800 -0.122 0.000 2.316 766 Q HA 0.335 4.680 4.340 0.009 0.000 0.215 766 Q C -0.027 175.938 176.000 -0.059 0.000 1.020 766 Q CA -0.548 55.123 55.803 -0.220 0.000 0.970 766 Q CB 0.555 28.886 28.738 -0.678 0.000 1.187 766 Q HN 0.312 nan 8.270 nan 0.000 0.546 767 D N 0.194 120.575 120.400 -0.031 0.000 2.374 767 D HA 0.218 4.863 4.640 0.009 0.000 0.240 767 D C 0.337 176.752 176.300 0.190 0.000 1.229 767 D CA -0.064 53.977 54.000 0.067 0.000 0.895 767 D CB 0.779 41.612 40.800 0.054 0.000 1.046 767 D HN 0.527 nan 8.370 nan 0.000 0.498 768 A N 3.758 126.682 122.820 0.173 0.000 2.070 768 A HA -0.045 4.280 4.320 0.009 0.000 0.220 768 A C 2.074 179.723 177.584 0.109 0.000 1.159 768 A CA 1.453 53.600 52.037 0.184 0.000 0.656 768 A CB -0.176 18.892 19.000 0.114 0.000 0.800 768 A HN 0.606 nan 8.150 nan 0.000 0.453 769 A N -0.546 122.327 122.820 0.089 0.000 2.019 769 A HA -0.171 4.154 4.320 0.009 0.000 0.219 769 A C 1.898 179.519 177.584 0.062 0.000 1.164 769 A CA 1.339 53.411 52.037 0.059 0.000 0.644 769 A CB -0.422 18.609 19.000 0.051 0.000 0.805 769 A HN 0.646 nan 8.150 nan 0.000 0.449 770 Q N 0.319 120.184 119.800 0.108 0.000 2.466 770 Q HA -0.083 4.262 4.340 0.009 0.000 0.210 770 Q C 1.338 177.378 176.000 0.066 0.000 0.961 770 Q CA 0.439 56.312 55.803 0.116 0.000 0.953 770 Q CB -0.193 28.653 28.738 0.179 0.000 1.011 770 Q HN 0.898 nan 8.270 nan 0.000 0.516 771 N N -0.027 118.661 118.700 -0.020 0.000 2.381 771 N HA -0.127 4.619 4.740 0.009 0.000 0.182 771 N C 1.461 176.918 175.510 -0.089 0.000 1.025 771 N CA 0.862 53.814 53.050 -0.162 0.000 0.888 771 N CB -0.366 38.005 38.487 -0.193 0.000 0.965 771 N HN 0.043 nan 8.380 nan 0.000 0.438 772 V N 1.167 121.060 119.914 -0.036 0.000 2.231 772 V HA -0.215 3.910 4.120 0.009 0.000 0.250 772 V C 2.674 178.756 176.094 -0.019 0.000 1.058 772 V CA 2.422 64.706 62.300 -0.026 0.000 1.022 772 V CB -1.281 30.538 31.823 -0.006 0.000 0.640 772 V HN 0.608 nan 8.190 nan 0.000 0.445 773 G N -1.870 106.934 108.800 0.006 0.000 2.492 773 G HA2 -0.105 3.860 3.960 0.009 0.000 0.214 773 G HA3 -0.105 3.860 3.960 0.009 0.000 0.214 773 G C 1.734 176.657 174.900 0.038 0.000 1.147 773 G CA 0.776 45.894 45.100 0.030 0.000 0.809 773 G HN 0.494 nan 8.290 nan 0.000 0.533 774 S N 1.048 116.756 115.700 0.015 0.000 2.423 774 S HA -0.051 4.424 4.470 0.009 0.000 0.231 774 S C 2.517 177.091 174.600 -0.042 0.000 1.014 774 S CA 1.035 59.238 58.200 0.005 0.000 0.965 774 S CB -0.058 63.141 63.200 -0.001 0.000 0.785 774 S HN 0.306 nan 8.310 nan 0.000 0.495 775 S N 1.884 117.541 115.700 -0.073 0.000 2.481 775 S HA 0.077 4.552 4.470 0.009 0.000 0.231 775 S C 0.514 175.119 174.600 0.009 0.000 0.996 775 S CA 0.016 58.175 58.200 -0.067 0.000 0.942 775 S CB -0.284 62.862 63.200 -0.089 0.000 0.768 775 S HN 0.455 nan 8.310 nan 0.000 0.520 776 N N 1.682 120.423 118.700 0.068 0.000 2.365 776 N HA 0.055 4.800 4.740 0.009 0.000 0.265 776 N C -0.565 175.125 175.510 0.300 0.000 1.288 776 N CA 0.418 53.579 53.050 0.186 0.000 0.869 776 N CB 0.266 38.964 38.487 0.352 0.000 1.071 776 N HN 0.268 nan 8.380 nan 0.000 0.480 777 C N 4.149 123.643 119.300 0.324 0.000 3.046 777 C HA 0.526 4.991 4.460 0.009 0.000 0.388 777 C C -0.664 174.544 174.990 0.363 0.000 1.041 777 C CA -1.035 58.164 59.018 0.302 0.000 1.241 777 C CB 0.199 28.019 27.740 0.133 0.000 1.638 777 C HN 0.762 nan 8.230 nan 0.000 0.539 778 I N 5.318 126.131 120.570 0.405 0.000 2.354 778 I HA 0.561 4.737 4.170 0.009 0.000 0.292 778 I C -0.064 176.157 176.117 0.173 0.000 0.989 778 I CA 0.429 61.930 61.300 0.335 0.000 1.188 778 I CB 1.671 39.885 38.000 0.356 0.000 1.342 778 I HN 0.762 nan 8.210 nan 0.000 0.457 779 T N 8.360 123.000 114.554 0.144 0.000 2.758 779 T HA 0.541 4.896 4.350 0.009 0.000 0.285 779 T C -0.418 174.324 174.700 0.070 0.000 0.981 779 T CA -0.371 61.779 62.100 0.083 0.000 0.965 779 T CB 0.758 69.670 68.868 0.074 0.000 0.927 779 T HN 0.358 nan 8.240 nan 0.000 0.448 780 L N 3.971 125.223 121.223 0.047 0.000 2.362 780 L HA 0.661 5.006 4.340 0.009 0.000 0.275 780 L C -0.388 176.510 176.870 0.046 0.000 0.998 780 L CA -0.769 54.108 54.840 0.061 0.000 0.820 780 L CB 1.875 43.989 42.059 0.091 0.000 1.270 780 L HN 0.436 nan 8.230 nan 0.000 0.415 781 M N 2.791 122.432 119.600 0.068 0.000 2.326 781 M HA 0.493 4.978 4.480 0.009 0.000 0.306 781 M C -1.075 175.298 176.300 0.121 0.000 1.054 781 M CA -0.373 54.971 55.300 0.074 0.000 0.922 781 M CB 2.753 35.376 32.600 0.038 0.000 1.632 781 M HN 0.537 nan 8.290 nan 0.000 0.436 782 E N 0.865 121.177 120.200 0.186 0.000 2.416 782 E HA 0.726 5.082 4.350 0.009 0.000 0.273 782 E C -1.069 175.607 176.600 0.127 0.000 0.935 782 E CA -0.986 55.504 56.400 0.149 0.000 0.784 782 E CB 2.222 32.014 29.700 0.153 0.000 1.301 782 E HN 0.740 nan 8.360 nan 0.000 0.454 783 A N 1.061 123.923 122.820 0.070 0.000 2.425 783 A HA 0.521 4.846 4.320 0.009 0.000 0.242 783 A C -0.108 177.504 177.584 0.046 0.000 1.077 783 A CA 0.191 52.259 52.037 0.051 0.000 0.781 783 A CB 0.784 19.800 19.000 0.027 0.000 1.020 783 A HN 0.306 nan 8.150 nan 0.000 0.494 784 S N -0.676 115.051 115.700 0.046 0.000 2.596 784 S HA 0.738 5.213 4.470 0.009 0.000 0.270 784 S C -0.202 174.414 174.600 0.026 0.000 1.155 784 S CA 0.766 58.988 58.200 0.035 0.000 0.827 784 S CB 1.132 64.385 63.200 0.089 0.000 1.130 784 S HN 2.809 nan 8.310 nan 0.000 0.467 785 G N 3.052 111.861 108.800 0.014 0.000 2.757 785 G HA2 -0.101 3.865 3.960 0.009 0.000 0.638 785 G HA3 -0.101 3.865 3.960 0.009 0.000 0.638 785 G C -2.264 172.639 174.900 0.006 0.000 1.344 785 G CA -0.218 44.889 45.100 0.013 0.000 0.855 785 G HN 0.607 nan 8.290 nan 0.000 0.537 786 P HA -0.090 nan 4.420 nan 0.000 0.216 786 P C 1.879 179.181 177.300 0.003 0.000 1.157 786 P CA 3.041 66.142 63.100 0.003 0.000 0.880 786 P CB -0.101 31.601 31.700 0.004 0.000 0.791 787 T N -6.391 108.166 114.554 0.006 0.000 3.134 787 T HA 0.224 4.579 4.350 0.009 0.000 0.260 787 T C 0.444 175.149 174.700 0.007 0.000 1.027 787 T CA -0.352 61.751 62.100 0.005 0.000 0.913 787 T CB -1.284 67.588 68.868 0.006 0.000 1.046 787 T HN 0.107 nan 8.240 nan 0.000 0.553 788 N N 1.139 119.845 118.700 0.009 0.000 2.735 788 N HA -0.174 4.571 4.740 0.009 0.000 0.248 788 N C 0.304 175.825 175.510 0.018 0.000 1.083 788 N CA 0.788 53.846 53.050 0.012 0.000 0.703 788 N CB -0.550 37.941 38.487 0.008 0.000 1.005 788 N HN 0.649 nan 8.380 nan 0.000 0.550 789 E N -0.504 119.707 120.200 0.019 0.000 2.490 789 E HA 0.046 4.401 4.350 0.009 0.000 0.209 789 E C -0.588 176.027 176.600 0.026 0.000 0.971 789 E CA -0.100 56.312 56.400 0.020 0.000 0.988 789 E CB 0.430 30.139 29.700 0.015 0.000 1.029 789 E HN 0.305 nan 8.360 nan 0.000 0.496 790 D N 0.848 121.267 120.400 0.033 0.000 2.264 790 D HA 0.131 4.776 4.640 0.009 0.000 0.249 790 D C -0.379 175.957 176.300 0.060 0.000 1.070 790 D CA -0.178 53.848 54.000 0.042 0.000 0.912 790 D CB 1.339 42.166 40.800 0.045 0.000 1.193 790 D HN 0.013 nan 8.370 nan 0.000 0.427 791 L N 3.196 124.455 121.223 0.059 0.000 2.259 791 L HA 0.203 4.548 4.340 0.009 0.000 0.288 791 L C -1.008 175.916 176.870 0.091 0.000 1.051 791 L CA -0.735 54.144 54.840 0.065 0.000 0.824 791 L CB 0.149 42.227 42.059 0.031 0.000 1.206 791 L HN 0.383 nan 8.230 nan 0.000 0.429 792 Y N 6.231 126.537 120.300 0.010 0.000 2.335 792 Y HA 0.410 4.965 4.550 0.008 0.000 0.331 792 Y C -0.490 175.418 175.900 0.013 0.000 1.094 792 Y CA -0.043 58.063 58.100 0.010 0.000 1.253 792 Y CB 0.900 39.364 38.460 0.007 0.000 1.203 792 Y HN 0.553 nan 8.280 nan 0.000 0.508 793 I N 5.914 126.061 120.570 -0.704 0.000 2.686 793 I HA 0.568 4.743 4.170 0.009 0.000 0.295 793 I C -1.482 174.216 176.117 -0.699 0.000 1.114 793 I CA -0.362 60.632 61.300 -0.509 0.000 1.038 793 I CB 1.684 39.555 38.000 -0.214 0.000 1.238 793 I HN 0.746 nan 8.210 nan 0.000 0.420 794 S N 5.712 121.175 115.700 -0.395 0.000 2.546 794 S HA 0.682 5.157 4.470 0.009 0.000 0.274 794 S C -1.237 173.319 174.600 -0.073 0.000 1.121 794 S CA -0.677 57.393 58.200 -0.216 0.000 0.887 794 S CB 1.499 64.640 63.200 -0.098 0.000 1.094 794 S HN 0.685 nan 8.310 nan 0.000 0.474 795 C N 2.091 121.365 119.300 -0.042 0.000 2.417 795 C HA 0.856 5.321 4.460 0.009 0.000 0.324 795 C C -0.014 174.980 174.990 0.006 0.000 1.240 795 C CA -0.306 58.712 59.018 0.001 0.000 1.632 795 C CB 1.225 28.964 27.740 -0.001 0.000 2.241 795 C HN 0.967 nan 8.230 nan 0.000 0.499 796 T N 4.617 119.187 114.554 0.027 0.000 2.809 796 T HA 0.530 4.885 4.350 0.009 0.000 0.284 796 T C -0.475 174.231 174.700 0.010 0.000 0.992 796 T CA -0.217 61.879 62.100 -0.007 0.000 0.957 796 T CB 0.759 69.602 68.868 -0.043 0.000 0.942 796 T HN 0.568 nan 8.240 nan 0.000 0.439 797 M N 4.815 124.408 119.600 -0.011 0.000 1.987 797 M HA 0.282 4.767 4.480 0.009 0.000 0.298 797 M C -2.170 174.115 176.300 -0.024 0.000 0.892 797 M CA -2.015 53.299 55.300 0.024 0.000 0.885 797 M CB 2.305 34.924 32.600 0.032 0.000 1.469 797 M HN 0.212 nan 8.290 nan 0.000 0.389 798 P HA 0.003 nan 4.420 nan 0.000 0.241 798 P C 0.172 177.446 177.300 -0.043 0.000 1.191 798 P CA 0.666 63.691 63.100 -0.124 0.000 0.771 798 P CB 0.236 31.757 31.700 -0.298 0.000 0.929 799 S N -1.538 114.174 115.700 0.021 0.000 2.569 799 S HA 0.330 4.806 4.470 0.009 0.000 0.215 799 S C -0.166 174.469 174.600 0.059 0.000 1.096 799 S CA -0.607 57.617 58.200 0.040 0.000 1.183 799 S CB -1.128 62.112 63.200 0.068 0.000 1.324 799 S HN -0.097 nan 8.310 nan 0.000 0.421 800 I N 2.268 122.871 120.570 0.054 0.000 2.436 800 I HA 0.207 4.382 4.170 0.009 0.000 0.289 800 I C 0.102 176.278 176.117 0.099 0.000 1.083 800 I CA 0.131 61.487 61.300 0.093 0.000 1.372 800 I CB 0.625 38.672 38.000 0.079 0.000 1.408 800 I HN 0.398 nan 8.210 nan 0.000 0.516 801 E N 7.463 127.757 120.200 0.156 0.000 2.092 801 E HA 0.641 4.996 4.350 0.009 0.000 0.271 801 E C -0.816 175.817 176.600 0.055 0.000 0.919 801 E CA -0.285 56.178 56.400 0.105 0.000 0.760 801 E CB 1.985 31.754 29.700 0.115 0.000 1.106 801 E HN 0.448 nan 8.360 nan 0.000 0.408 802 I N 1.516 122.067 120.570 -0.032 0.000 2.984 802 I HA 0.707 4.882 4.170 0.009 0.000 0.303 802 I C -1.120 174.927 176.117 -0.116 0.000 1.381 802 I CA -0.383 60.833 61.300 -0.141 0.000 0.988 802 I CB 2.226 40.159 38.000 -0.112 0.000 1.307 802 I HN 0.565 nan 8.210 nan 0.000 0.460 803 G N 0.885 109.596 108.800 -0.148 0.000 2.616 803 G HA2 0.420 4.385 3.960 0.009 0.000 0.294 803 G HA3 0.420 4.385 3.960 0.009 0.000 0.294 803 G C -0.449 174.386 174.900 -0.108 0.000 1.489 803 G CA 0.223 45.259 45.100 -0.107 0.000 0.836 803 G HN 0.650 nan 8.290 nan 0.000 0.527 804 T N -2.567 111.937 114.554 -0.083 0.000 3.044 804 T HA 0.468 4.823 4.350 0.009 0.000 0.260 804 T C 0.616 175.287 174.700 -0.048 0.000 1.019 804 T CA 0.677 62.736 62.100 -0.068 0.000 0.921 804 T CB -0.146 68.685 68.868 -0.060 0.000 1.053 804 T HN 1.696 nan 8.240 nan 0.000 0.533 805 V N -2.393 117.495 119.914 -0.043 0.000 2.962 805 V HA 0.951 5.076 4.120 0.009 0.000 0.313 805 V C 0.232 176.315 176.094 -0.019 0.000 1.099 805 V CA -0.269 62.017 62.300 -0.023 0.000 0.971 805 V CB 0.894 32.713 31.823 -0.006 0.000 1.028 805 V HN 0.944 nan 8.190 nan 0.000 0.430 806 G N 0.752 109.546 108.800 -0.009 0.000 2.758 806 G HA2 0.444 4.409 3.960 0.009 0.000 0.686 806 G HA3 0.444 4.409 3.960 0.009 0.000 0.686 806 G C 0.810 175.704 174.900 -0.011 0.000 1.389 806 G CA 0.182 45.280 45.100 -0.004 0.000 0.845 806 G HN 3.113 nan 8.290 nan 0.000 0.572 807 G N -0.145 108.654 108.800 -0.002 0.000 2.574 807 G HA2 0.173 4.138 3.960 0.009 0.000 0.286 807 G HA3 0.173 4.138 3.960 0.009 0.000 0.286 807 G C 1.973 176.872 174.900 -0.000 0.000 1.212 807 G CA 1.876 46.976 45.100 -0.000 0.000 0.979 807 G HN 2.528 nan 8.290 nan 0.000 0.557 808 G N -0.551 108.247 108.800 -0.002 0.000 2.535 808 G HA2 0.140 4.105 3.960 0.009 0.000 0.218 808 G HA3 0.140 4.105 3.960 0.009 0.000 0.218 808 G C 1.872 176.767 174.900 -0.009 0.000 1.122 808 G CA 2.403 47.505 45.100 0.003 0.000 0.769 808 G HN 1.971 nan 8.290 nan 0.000 0.549 809 T N -1.879 112.661 114.554 -0.024 0.000 3.085 809 T HA -0.000 4.355 4.350 0.009 0.000 0.263 809 T C 1.896 176.583 174.700 -0.023 0.000 1.127 809 T CA 0.756 62.838 62.100 -0.030 0.000 1.103 809 T CB -0.197 68.645 68.868 -0.042 0.000 0.921 809 T HN 0.120 nan 8.240 nan 0.000 0.510 810 N N 1.040 119.730 118.700 -0.017 0.000 2.512 810 N HA 0.162 4.907 4.740 0.009 0.000 0.183 810 N C 0.389 175.882 175.510 -0.028 0.000 1.073 810 N CA 0.252 53.291 53.050 -0.018 0.000 0.911 810 N CB -0.204 38.276 38.487 -0.012 0.000 0.964 810 N HN 0.524 nan 8.380 nan 0.000 0.447 811 L N 0.709 121.918 121.223 -0.023 0.000 2.375 811 L HA 0.199 4.544 4.340 0.009 0.000 0.271 811 L C 1.771 178.611 176.870 -0.050 0.000 1.107 811 L CA -0.423 54.395 54.840 -0.037 0.000 0.806 811 L CB 1.128 43.190 42.059 0.005 0.000 1.146 811 L HN -0.096 nan 8.230 nan 0.000 0.447 812 L N 2.066 123.237 121.223 -0.086 0.000 2.044 812 L HA -0.062 4.283 4.340 0.009 0.000 0.205 812 L C -0.441 176.393 176.870 -0.060 0.000 1.075 812 L CA 1.137 55.928 54.840 -0.082 0.000 0.747 812 L CB -1.306 40.683 42.059 -0.116 0.000 0.903 812 L HN 0.570 nan 8.230 nan 0.000 0.435 813 P HA -0.185 nan 4.420 nan 0.000 0.215 813 P C 1.389 178.680 177.300 -0.014 0.000 1.157 813 P CA 1.177 64.258 63.100 -0.030 0.000 0.868 813 P CB 0.064 31.756 31.700 -0.014 0.000 0.788 814 Q N -0.575 119.220 119.800 -0.009 0.000 2.124 814 Q HA -0.171 4.174 4.340 0.009 0.000 0.202 814 Q C 2.296 178.286 176.000 -0.016 0.000 0.977 814 Q CA 1.500 57.299 55.803 -0.007 0.000 0.850 814 Q CB -0.749 27.986 28.738 -0.005 0.000 0.901 814 Q HN 0.402 nan 8.270 nan 0.000 0.429 815 Q N -0.889 118.898 119.800 -0.022 0.000 2.224 815 Q HA -0.044 4.301 4.340 0.009 0.000 0.203 815 Q C 1.953 177.943 176.000 -0.016 0.000 0.970 815 Q CA 0.933 56.722 55.803 -0.022 0.000 0.865 815 Q CB -0.087 28.634 28.738 -0.027 0.000 0.922 815 Q HN 0.439 nan 8.270 nan 0.000 0.445 816 A N 0.148 122.958 122.820 -0.016 0.000 1.877 816 A HA -0.199 4.126 4.320 0.009 0.000 0.216 816 A C 2.257 179.841 177.584 -0.001 0.000 1.186 816 A CA 1.300 53.331 52.037 -0.010 0.000 0.620 816 A CB -0.883 18.110 19.000 -0.012 0.000 0.822 816 A HN 0.490 nan 8.150 nan 0.000 0.443 817 C N -0.766 118.534 119.300 0.000 0.000 2.435 817 C HA 0.003 4.468 4.460 0.009 0.000 0.279 817 C C 2.604 177.597 174.990 0.006 0.000 1.321 817 C CA 0.874 59.897 59.018 0.007 0.000 1.752 817 C CB -1.496 26.248 27.740 0.008 0.000 1.959 817 C HN 0.612 nan 8.230 nan 0.000 0.500 818 L N 0.140 121.360 121.223 -0.004 0.000 2.141 818 L HA -0.183 4.162 4.340 0.009 0.000 0.209 818 L C 2.731 179.606 176.870 0.008 0.000 1.094 818 L CA 1.378 56.214 54.840 -0.007 0.000 0.763 818 L CB -0.658 41.389 42.059 -0.020 0.000 0.908 818 L HN 0.442 nan 8.230 nan 0.000 0.437 819 Q N -0.648 119.157 119.800 0.008 0.000 2.172 819 Q HA -0.154 4.191 4.340 0.009 0.000 0.200 819 Q C 2.344 178.361 176.000 0.029 0.000 0.964 819 Q CA 1.182 56.994 55.803 0.015 0.000 0.855 819 Q CB -0.061 28.680 28.738 0.005 0.000 0.918 819 Q HN 0.514 nan 8.270 nan 0.000 0.444 820 M N 0.182 119.801 119.600 0.032 0.000 2.082 820 M HA -0.227 4.258 4.480 0.009 0.000 0.258 820 M C 1.758 178.110 176.300 0.086 0.000 1.069 820 M CA 1.568 56.896 55.300 0.047 0.000 1.102 820 M CB -0.205 32.421 32.600 0.043 0.000 1.336 820 M HN 0.217 nan 8.290 nan 0.000 0.404 821 L N -0.897 120.385 121.223 0.097 0.000 2.599 821 L HA 0.141 4.487 4.340 0.009 0.000 0.230 821 L C 1.268 178.254 176.870 0.193 0.000 1.141 821 L CA 0.190 55.136 54.840 0.177 0.000 0.877 821 L CB -0.512 41.588 42.059 0.068 0.000 1.009 821 L HN 0.639 nan 8.230 nan 0.000 0.447 822 G N 0.735 109.600 108.800 0.108 0.000 2.160 822 G HA2 -0.270 3.695 3.960 0.009 0.000 0.251 822 G HA3 -0.270 3.695 3.960 0.009 0.000 0.251 822 G C 0.635 175.573 174.900 0.065 0.000 1.008 822 G CA 0.456 45.608 45.100 0.086 0.000 0.724 822 G HN 0.366 nan 8.290 nan 0.000 0.514 823 V N -3.277 116.659 119.914 0.037 0.000 3.276 823 V HA 0.466 4.591 4.120 0.009 0.000 0.319 823 V C 0.809 176.897 176.094 -0.010 0.000 1.427 823 V CA 0.359 62.663 62.300 0.007 0.000 1.102 823 V CB 0.810 32.620 31.823 -0.021 0.000 1.020 823 V HN 0.388 nan 8.190 nan 0.000 0.456 824 Q N 2.068 121.866 119.800 -0.004 0.000 2.311 824 Q HA 0.434 4.779 4.340 0.009 0.000 0.272 824 Q C 0.857 176.850 176.000 -0.012 0.000 1.012 824 Q CA 1.829 57.625 55.803 -0.012 0.000 0.891 824 Q CB 0.884 29.618 28.738 -0.007 0.000 1.201 824 Q HN 1.052 nan 8.270 nan 0.000 0.391 825 G N 2.709 111.498 108.800 -0.018 0.000 2.645 825 G HA2 -0.212 3.754 3.960 0.009 0.000 0.246 825 G HA3 -0.212 3.754 3.960 0.009 0.000 0.246 825 G C -0.608 174.283 174.900 -0.015 0.000 1.322 825 G CA -0.241 44.851 45.100 -0.013 0.000 0.898 825 G HN 1.021 nan 8.290 nan 0.000 0.573 826 A N -1.224 121.593 122.820 -0.004 0.000 2.354 826 A HA 0.533 4.858 4.320 0.009 0.000 0.269 826 A C 0.743 178.326 177.584 -0.001 0.000 1.109 826 A CA 0.712 52.746 52.037 -0.005 0.000 0.800 826 A CB 0.817 19.835 19.000 0.030 0.000 1.045 826 A HN 2.232 nan 8.150 nan 0.000 0.489 827 C N 3.409 122.700 119.300 -0.014 0.000 2.256 827 C HA 0.406 4.871 4.460 0.009 0.000 0.333 827 C C 1.417 176.416 174.990 0.015 0.000 1.183 827 C CA -0.618 58.398 59.018 -0.002 0.000 1.692 827 C CB -1.430 26.301 27.740 -0.014 0.000 2.274 827 C HN 1.020 nan 8.230 nan 0.000 0.509 828 K N 2.088 122.506 120.400 0.029 0.000 2.062 828 K HA -0.062 4.263 4.320 0.009 0.000 0.205 828 K C 1.482 178.109 176.600 0.045 0.000 1.051 828 K CA 1.717 58.032 56.287 0.047 0.000 0.941 828 K CB 0.094 32.618 32.500 0.040 0.000 0.719 828 K HN 0.674 nan 8.250 nan 0.000 0.440 829 D N 0.268 120.687 120.400 0.031 0.000 2.144 829 D HA -0.103 4.542 4.640 0.009 0.000 0.200 829 D C 0.204 176.522 176.300 0.029 0.000 0.978 829 D CA 1.104 55.121 54.000 0.028 0.000 0.833 829 D CB -0.055 40.758 40.800 0.021 0.000 0.961 829 D HN 0.045 nan 8.370 nan 0.000 0.470 830 N N 0.034 118.746 118.700 0.021 0.000 2.675 830 N HA 0.200 4.945 4.740 0.009 0.000 0.254 830 N C -2.933 172.571 175.510 -0.010 0.000 1.224 830 N CA -1.675 51.383 53.050 0.013 0.000 0.777 830 N CB 1.328 39.820 38.487 0.007 0.000 1.256 830 N HN -0.289 nan 8.380 nan 0.000 0.531 831 P HA 0.182 nan 4.420 nan 0.000 0.262 831 P C 0.848 178.049 177.300 -0.165 0.000 1.182 831 P CA 0.877 63.913 63.100 -0.106 0.000 0.761 831 P CB 0.616 32.267 31.700 -0.081 0.000 0.795 832 G N 2.896 111.576 108.800 -0.201 0.000 2.234 832 G HA2 -0.295 3.670 3.960 0.009 0.000 0.235 832 G HA3 -0.295 3.670 3.960 0.009 0.000 0.235 832 G C 1.202 176.045 174.900 -0.095 0.000 0.997 832 G CA 0.452 45.453 45.100 -0.165 0.000 0.623 832 G HN 0.515 nan 8.290 nan 0.000 0.514 833 E N 1.255 121.415 120.200 -0.067 0.000 2.110 833 E HA -0.050 4.305 4.350 0.009 0.000 0.193 833 E C 2.236 178.815 176.600 -0.035 0.000 0.988 833 E CA 1.913 58.290 56.400 -0.038 0.000 0.804 833 E CB -0.303 29.386 29.700 -0.018 0.000 0.745 833 E HN 0.513 nan 8.360 nan 0.000 0.458 834 N N -0.043 118.632 118.700 -0.042 0.000 2.188 834 N HA -0.082 4.663 4.740 0.009 0.000 0.184 834 N C 1.472 176.947 175.510 -0.058 0.000 1.018 834 N CA 1.472 54.498 53.050 -0.039 0.000 0.858 834 N CB -0.515 37.950 38.487 -0.036 0.000 0.989 834 N HN 0.289 nan 8.380 nan 0.000 0.426 835 A N 1.275 124.052 122.820 -0.071 0.000 1.897 835 A HA -0.048 4.277 4.320 0.009 0.000 0.215 835 A C 2.214 179.757 177.584 -0.068 0.000 1.181 835 A CA 0.891 52.881 52.037 -0.078 0.000 0.620 835 A CB -0.324 18.624 19.000 -0.086 0.000 0.821 835 A HN 0.185 nan 8.150 nan 0.000 0.443 836 R N -0.961 119.503 120.500 -0.060 0.000 2.083 836 R HA -0.218 4.127 4.340 0.009 0.000 0.237 836 R C 2.500 178.766 176.300 -0.057 0.000 1.137 836 R CA 1.849 57.919 56.100 -0.050 0.000 0.951 836 R CB -0.327 29.950 30.300 -0.039 0.000 0.851 836 R HN 0.620 nan 8.270 nan 0.000 0.434 837 Q N 0.959 120.724 119.800 -0.059 0.000 2.124 837 Q HA -0.145 4.200 4.340 0.009 0.000 0.202 837 Q C 1.874 177.781 176.000 -0.155 0.000 0.977 837 Q CA 1.320 57.073 55.803 -0.084 0.000 0.850 837 Q CB -0.228 28.485 28.738 -0.040 0.000 0.901 837 Q HN 0.244 nan 8.270 nan 0.000 0.429 838 L N -0.082 121.067 121.223 -0.124 0.000 2.093 838 L HA 0.084 4.429 4.340 0.009 0.000 0.208 838 L C 2.027 178.833 176.870 -0.107 0.000 1.085 838 L CA 2.014 56.773 54.840 -0.136 0.000 0.755 838 L CB -1.025 40.970 42.059 -0.107 0.000 0.904 838 L HN 0.237 nan 8.230 nan 0.000 0.435 839 A N -0.424 122.351 122.820 -0.074 0.000 1.933 839 A HA -0.193 4.133 4.320 0.009 0.000 0.218 839 A C 2.412 179.962 177.584 -0.057 0.000 1.175 839 A CA 1.600 53.614 52.037 -0.039 0.000 0.628 839 A CB -0.491 18.494 19.000 -0.026 0.000 0.814 839 A HN 0.491 nan 8.150 nan 0.000 0.444 840 R N -0.724 119.723 120.500 -0.088 0.000 2.075 840 R HA -0.022 4.323 4.340 0.009 0.000 0.232 840 R C 1.960 178.175 176.300 -0.142 0.000 1.126 840 R CA 1.508 57.551 56.100 -0.095 0.000 0.963 840 R CB -0.474 29.774 30.300 -0.086 0.000 0.858 840 R HN 0.559 nan 8.270 nan 0.000 0.435 841 I N 0.242 120.666 120.570 -0.243 0.000 2.226 841 I HA -0.258 3.917 4.170 0.009 0.000 0.245 841 I C 2.278 178.311 176.117 -0.140 0.000 1.100 841 I CA 1.067 62.188 61.300 -0.298 0.000 1.374 841 I CB -0.202 37.526 38.000 -0.454 0.000 1.057 841 I HN -0.048 nan 8.210 nan 0.000 0.413 842 V N -0.116 119.747 119.914 -0.085 0.000 2.287 842 V HA -0.375 3.751 4.120 0.009 0.000 0.248 842 V C 2.556 178.629 176.094 -0.035 0.000 1.053 842 V CA 2.089 64.374 62.300 -0.025 0.000 1.027 842 V CB -0.575 31.277 31.823 0.048 0.000 0.646 842 V HN 0.649 nan 8.190 nan 0.000 0.447 843 C N 0.696 119.974 119.300 -0.036 0.000 2.440 843 C HA -0.028 4.437 4.460 0.009 0.000 0.278 843 C C 2.918 177.888 174.990 -0.033 0.000 1.295 843 C CA 0.849 59.849 59.018 -0.030 0.000 1.738 843 C CB -1.528 26.197 27.740 -0.025 0.000 1.987 843 C HN 0.659 nan 8.230 nan 0.000 0.492 844 G N -0.603 108.173 108.800 -0.040 0.000 2.408 844 G HA2 -0.129 3.836 3.960 0.009 0.000 0.217 844 G HA3 -0.129 3.836 3.960 0.009 0.000 0.217 844 G C 1.769 176.656 174.900 -0.021 0.000 1.150 844 G CA 1.544 46.628 45.100 -0.026 0.000 0.776 844 G HN 0.536 nan 8.290 nan 0.000 0.542 845 T N 0.774 115.309 114.554 -0.032 0.000 2.857 845 T HA -0.039 4.316 4.350 0.009 0.000 0.266 845 T C 2.519 177.195 174.700 -0.041 0.000 1.048 845 T CA 0.869 62.954 62.100 -0.026 0.000 1.139 845 T CB -0.108 68.743 68.868 -0.029 0.000 0.874 845 T HN 0.045 nan 8.240 nan 0.000 0.455 846 V N 1.777 121.659 119.914 -0.054 0.000 2.287 846 V HA -0.214 3.911 4.120 0.009 0.000 0.248 846 V C 2.464 178.534 176.094 -0.039 0.000 1.053 846 V CA 1.893 64.151 62.300 -0.071 0.000 1.027 846 V CB -0.550 31.236 31.823 -0.062 0.000 0.646 846 V HN 0.478 nan 8.190 nan 0.000 0.447 847 M N -0.363 119.222 119.600 -0.025 0.000 2.117 847 M HA -0.174 4.311 4.480 0.009 0.000 0.262 847 M C 2.158 178.455 176.300 -0.005 0.000 1.065 847 M CA 2.143 57.432 55.300 -0.018 0.000 1.114 847 M CB -0.295 32.286 32.600 -0.032 0.000 1.361 847 M HN 0.367 nan 8.290 nan 0.000 0.408 848 A N 0.087 122.906 122.820 -0.002 0.000 1.883 848 A HA -0.111 4.214 4.320 0.009 0.000 0.217 848 A C 2.263 179.869 177.584 0.036 0.000 1.186 848 A CA 1.979 54.024 52.037 0.013 0.000 0.624 848 A CB -1.721 17.288 19.000 0.015 0.000 0.822 848 A HN 0.630 nan 8.150 nan 0.000 0.444 849 G N -0.736 108.084 108.800 0.035 0.000 2.422 849 G HA2 -0.154 3.811 3.960 0.009 0.000 0.218 849 G HA3 -0.154 3.811 3.960 0.009 0.000 0.218 849 G C 1.388 176.445 174.900 0.261 0.000 1.140 849 G CA 0.936 46.106 45.100 0.116 0.000 0.775 849 G HN 0.507 nan 8.290 nan 0.000 0.545 850 E N 0.363 120.647 120.200 0.141 0.000 2.072 850 E HA -0.030 4.325 4.350 0.009 0.000 0.191 850 E C 2.572 179.216 176.600 0.074 0.000 0.985 850 E CA 0.198 56.677 56.400 0.133 0.000 0.801 850 E CB -0.448 29.295 29.700 0.071 0.000 0.750 850 E HN 0.382 nan 8.360 nan 0.000 0.452 851 L N 0.771 122.020 121.223 0.045 0.000 1.990 851 L HA -0.254 4.092 4.340 0.009 0.000 0.213 851 L C 2.701 179.585 176.870 0.024 0.000 1.072 851 L CA 1.695 56.548 54.840 0.022 0.000 0.755 851 L CB -0.341 41.724 42.059 0.011 0.000 0.889 851 L HN 0.154 nan 8.230 nan 0.000 0.432 852 S N -0.609 115.113 115.700 0.037 0.000 2.357 852 S HA -0.172 4.304 4.470 0.009 0.000 0.221 852 S C 1.852 176.451 174.600 -0.003 0.000 1.031 852 S CA 1.222 59.435 58.200 0.022 0.000 0.982 852 S CB -0.229 62.991 63.200 0.034 0.000 0.853 852 S HN 0.331 nan 8.310 nan 0.000 0.458 853 L N 1.696 122.908 121.223 -0.018 0.000 2.046 853 L HA 0.036 4.381 4.340 0.009 0.000 0.208 853 L C 2.231 179.053 176.870 -0.078 0.000 1.077 853 L CA 1.888 56.659 54.840 -0.115 0.000 0.747 853 L CB -0.697 41.150 42.059 -0.354 0.000 0.896 853 L HN 0.291 nan 8.230 nan 0.000 0.432 854 M N -0.480 119.098 119.600 -0.037 0.000 2.159 854 M HA -0.119 4.367 4.480 0.009 0.000 0.263 854 M C 2.411 178.701 176.300 -0.016 0.000 1.063 854 M CA 1.722 57.010 55.300 -0.020 0.000 1.110 854 M CB -1.717 30.884 32.600 0.002 0.000 1.374 854 M HN 0.466 nan 8.290 nan 0.000 0.411 855 A N 0.056 122.870 122.820 -0.011 0.000 1.930 855 A HA 0.050 4.375 4.320 0.009 0.000 0.217 855 A C 2.423 179.999 177.584 -0.014 0.000 1.175 855 A CA 1.911 53.943 52.037 -0.008 0.000 0.627 855 A CB -0.810 18.189 19.000 -0.002 0.000 0.815 855 A HN 0.469 nan 8.150 nan 0.000 0.443 856 A N -0.377 122.429 122.820 -0.023 0.000 1.930 856 A HA 0.025 4.351 4.320 0.009 0.000 0.217 856 A C 2.098 179.664 177.584 -0.030 0.000 1.175 856 A CA 1.391 53.411 52.037 -0.028 0.000 0.627 856 A CB -0.503 18.473 19.000 -0.039 0.000 0.815 856 A HN 0.460 nan 8.150 nan 0.000 0.443 857 L N -1.007 120.194 121.223 -0.036 0.000 2.240 857 L HA -0.071 4.274 4.340 0.009 0.000 0.211 857 L C 2.960 179.818 176.870 -0.020 0.000 1.106 857 L CA 0.691 55.511 54.840 -0.032 0.000 0.793 857 L CB -0.376 41.659 42.059 -0.039 0.000 0.927 857 L HN 0.421 nan 8.230 nan 0.000 0.446 858 A N 0.273 123.084 122.820 -0.015 0.000 1.930 858 A HA 0.111 4.436 4.320 0.009 0.000 0.217 858 A C 1.558 179.138 177.584 -0.008 0.000 1.175 858 A CA 1.170 53.202 52.037 -0.008 0.000 0.627 858 A CB -0.418 18.580 19.000 -0.004 0.000 0.815 858 A HN 0.336 nan 8.150 nan 0.000 0.443 859 A N 0.000 122.814 122.820 -0.009 0.000 2.254 859 A HA 0.000 4.325 4.320 0.009 0.000 0.244 859 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 859 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 859 A HN 0.000 nan 8.150 nan 0.000 0.486