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 3cd7_1_A DATA FIRST_RESID 459 DATA SEQUENCE AKFLSDAEII QLVNAXXXXX XXXXXXIETH ERGVSIRRQL LSKKLSEPSS DATA SEQUENCE LQYLPYRDYN YSLVMGACCE NVIGYMPIPV GVAGPLCLDE KEFQVPMATT DATA SEQUENCE EGCLVASTNR GCRAIGLGGG ASSRVLADGM TRGPVVRLPR ACDSAEVKAW DATA SEQUENCE LETSEGFAVI KEAFDSTSRF ARLQKLHTSI AGRNLYIRFQ SRSGDAMGMN DATA SEQUENCE MISKGTEKAL SKLHEYFPEM QILAVSGNYC TDKKPAAINW IEGRGKSVVC DATA SEQUENCE EAVIPAKVVR EVLKTTTEAM IEVNINKNLV GSAMAGSIGG YNAHAANIVT DATA SEQUENCE AIYIACGQDA AQNVGSSNCI TLMEASGPTN EDLYISCTMP SIEIGTVGGG DATA SEQUENCE TNLLPQQACL QMLGVQGACK DNPGENARQL ARIVCGTVMA GELSLMAALA DATA SEQUENCE AGH 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 459 A HA 0.000 nan 4.320 nan 0.000 0.244 459 A C 0.000 177.509 177.584 -0.124 0.000 1.274 459 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 459 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 460 K N -0.399 119.814 120.400 -0.312 0.000 2.148 460 K HA 0.029 4.263 4.320 -0.143 0.000 0.204 460 K C 1.053 177.382 176.600 -0.452 0.000 1.050 460 K CA 2.072 58.075 56.287 -0.473 0.000 0.942 460 K CB -0.273 31.785 32.500 -0.736 0.000 0.724 460 K HN 0.529 nan 8.250 nan 0.000 0.446 461 F N 0.442 120.390 119.950 -0.002 0.000 2.754 461 F HA 0.164 4.605 4.527 -0.143 0.000 0.297 461 F C 0.740 176.540 175.800 -0.001 0.000 1.122 461 F CA -0.396 57.603 58.000 -0.001 0.000 1.400 461 F CB 0.021 39.020 39.000 -0.002 0.000 1.117 461 F HN -0.168 nan 8.300 nan 0.000 0.587 462 L N -0.006 121.290 121.223 0.122 0.000 2.479 462 L HA 0.312 4.566 4.340 -0.143 0.000 0.249 462 L C 0.609 177.501 176.870 0.037 0.000 1.178 462 L CA -0.704 54.181 54.840 0.075 0.000 0.811 462 L CB 0.667 42.758 42.059 0.054 0.000 1.187 462 L HN -0.035 nan 8.230 nan 0.000 0.480 463 S N -1.653 114.064 115.700 0.028 0.000 2.690 463 S HA 0.212 4.596 4.470 -0.143 0.000 0.291 463 S C 0.149 174.753 174.600 0.007 0.000 1.138 463 S CA -0.860 57.350 58.200 0.017 0.000 1.013 463 S CB 1.695 64.906 63.200 0.018 0.000 1.053 463 S HN 0.524 nan 8.310 nan 0.000 0.539 464 D N 1.556 121.958 120.400 0.003 0.000 2.133 464 D HA -0.087 4.467 4.640 -0.143 0.000 0.195 464 D C 2.079 178.377 176.300 -0.004 0.000 0.997 464 D CA 1.928 55.926 54.000 -0.002 0.000 0.840 464 D CB -0.461 40.339 40.800 -0.001 0.000 0.947 464 D HN 0.669 nan 8.370 nan 0.000 0.452 465 A N 0.240 123.060 122.820 -0.001 0.000 1.898 465 A HA -0.164 4.070 4.320 -0.143 0.000 0.216 465 A C 2.108 179.692 177.584 -0.000 0.000 1.181 465 A CA 1.755 53.791 52.037 -0.002 0.000 0.620 465 A CB -0.590 18.410 19.000 0.000 0.000 0.819 465 A HN 0.272 nan 8.150 nan 0.000 0.442 466 E N -0.272 119.931 120.200 0.005 0.000 2.106 466 E HA -0.146 4.117 4.350 -0.143 0.000 0.192 466 E C 1.746 178.349 176.600 0.005 0.000 0.984 466 E CA 1.130 57.535 56.400 0.008 0.000 0.806 466 E CB -0.111 29.599 29.700 0.016 0.000 0.750 466 E HN 0.484 nan 8.360 nan 0.000 0.458 467 I N 0.996 121.568 120.570 0.002 0.000 2.252 467 I HA -0.238 3.846 4.170 -0.143 0.000 0.245 467 I C 2.306 178.419 176.117 -0.007 0.000 1.102 467 I CA 1.192 62.491 61.300 -0.002 0.000 1.385 467 I CB -0.728 37.267 38.000 -0.008 0.000 1.064 467 I HN 0.298 nan 8.210 nan 0.000 0.414 468 I N 0.432 120.996 120.570 -0.010 0.000 2.315 468 I HA -0.306 3.778 4.170 -0.143 0.000 0.248 468 I C 2.586 178.697 176.117 -0.010 0.000 1.117 468 I CA 1.073 62.365 61.300 -0.013 0.000 1.404 468 I CB -0.245 37.746 38.000 -0.016 0.000 1.071 468 I HN 0.247 nan 8.210 nan 0.000 0.419 469 Q N 1.181 120.977 119.800 -0.006 0.000 2.172 469 Q HA -0.183 4.071 4.340 -0.143 0.000 0.200 469 Q C 2.001 178.000 176.000 -0.003 0.000 0.964 469 Q CA 1.400 57.200 55.803 -0.004 0.000 0.855 469 Q CB -0.307 28.430 28.738 -0.002 0.000 0.918 469 Q HN 0.440 nan 8.270 nan 0.000 0.444 470 L N -0.540 120.683 121.223 -0.001 0.000 1.989 470 L HA -0.122 4.132 4.340 -0.143 0.000 0.211 470 L C 2.002 178.871 176.870 -0.003 0.000 1.071 470 L CA 1.795 56.635 54.840 -0.000 0.000 0.749 470 L CB -0.907 41.154 42.059 0.002 0.000 0.890 470 L HN 0.152 nan 8.230 nan 0.000 0.431 471 V N 0.481 120.392 119.914 -0.005 0.000 2.237 471 V HA -0.281 3.752 4.120 -0.143 0.000 0.245 471 V C 2.472 178.562 176.094 -0.007 0.000 1.046 471 V CA 1.926 64.221 62.300 -0.007 0.000 1.007 471 V CB -0.979 30.837 31.823 -0.011 0.000 0.638 471 V HN 0.520 nan 8.190 nan 0.000 0.445 472 N N 0.682 119.377 118.700 -0.008 0.000 2.021 472 N HA -0.131 4.523 4.740 -0.143 0.000 0.198 472 N C 1.051 176.558 175.510 -0.006 0.000 1.041 472 N CA 1.626 54.671 53.050 -0.008 0.000 0.862 472 N CB -0.744 37.737 38.487 -0.009 0.000 1.048 472 N HN 0.543 nan 8.380 nan 0.000 0.427 486 E N 1.181 121.323 120.200 -0.097 0.000 2.007 486 E HA -0.062 4.202 4.350 -0.143 0.000 0.194 486 E C 0.605 177.130 176.600 -0.126 0.000 0.999 486 E CA 1.554 57.888 56.400 -0.110 0.000 0.811 486 E CB -0.221 29.410 29.700 -0.114 0.000 0.762 486 E HN 0.704 nan 8.360 nan 0.000 0.450 487 T N -2.622 111.869 114.554 -0.105 0.000 2.938 487 T HA 0.316 4.580 4.350 -0.143 0.000 0.285 487 T C 0.451 175.079 174.700 -0.120 0.000 1.028 487 T CA -0.540 61.493 62.100 -0.111 0.000 1.005 487 T CB 1.336 70.197 68.868 -0.012 0.000 1.157 487 T HN 0.113 nan 8.240 nan 0.000 0.550 488 H N -0.651 118.448 119.070 0.048 0.000 2.372 488 H HA 0.123 4.593 4.556 -0.143 0.000 0.301 488 H C 2.235 177.565 175.328 0.003 0.000 1.065 488 H CA 1.579 57.650 56.048 0.038 0.000 1.364 488 H CB 0.240 30.076 29.762 0.123 0.000 1.406 488 H HN 0.833 nan 8.280 nan 0.000 0.521 489 E N 0.984 121.322 120.200 0.230 0.000 2.153 489 E HA -0.186 4.078 4.350 -0.143 0.000 0.194 489 E C 2.236 178.938 176.600 0.170 0.000 0.988 489 E CA 0.620 57.161 56.400 0.236 0.000 0.811 489 E CB 0.151 30.026 29.700 0.292 0.000 0.746 489 E HN 0.293 nan 8.360 nan 0.000 0.466 490 R N -0.581 119.977 120.500 0.097 0.000 2.119 490 R HA -0.034 4.220 4.340 -0.143 0.000 0.222 490 R C 2.260 178.561 176.300 0.002 0.000 1.088 490 R CA 1.003 57.135 56.100 0.054 0.000 0.984 490 R CB -0.208 30.105 30.300 0.021 0.000 0.884 490 R HN 0.229 nan 8.270 nan 0.000 0.447 491 G N -0.149 108.642 108.800 -0.015 0.000 2.422 491 G HA2 -0.172 3.702 3.960 -0.143 0.000 0.218 491 G HA3 -0.172 3.702 3.960 -0.143 0.000 0.218 491 G C 1.296 176.147 174.900 -0.082 0.000 1.140 491 G CA 0.635 45.710 45.100 -0.042 0.000 0.775 491 G HN 0.184 nan 8.290 nan 0.000 0.545 492 V N 0.506 120.350 119.914 -0.116 0.000 2.453 492 V HA -0.117 3.917 4.120 -0.143 0.000 0.247 492 V C 2.956 178.901 176.094 -0.248 0.000 1.048 492 V CA 2.010 64.188 62.300 -0.203 0.000 1.049 492 V CB -0.088 31.563 31.823 -0.287 0.000 0.672 492 V HN 0.453 nan 8.190 nan 0.000 0.457 493 S N -0.237 115.358 115.700 -0.175 0.000 2.368 493 S HA -0.122 4.262 4.470 -0.143 0.000 0.224 493 S C 1.965 176.463 174.600 -0.169 0.000 1.029 493 S CA 1.206 59.263 58.200 -0.239 0.000 0.988 493 S CB -0.192 63.011 63.200 0.006 0.000 0.838 493 S HN 0.382 nan 8.310 nan 0.000 0.462 494 I N 1.599 122.108 120.570 -0.102 0.000 2.252 494 I HA -0.035 4.049 4.170 -0.143 0.000 0.245 494 I C 2.572 178.635 176.117 -0.091 0.000 1.102 494 I CA 1.187 62.441 61.300 -0.078 0.000 1.385 494 I CB -1.246 36.723 38.000 -0.051 0.000 1.064 494 I HN 0.356 nan 8.210 nan 0.000 0.414 495 R N 0.812 121.249 120.500 -0.105 0.000 2.096 495 R HA -0.141 4.113 4.340 -0.143 0.000 0.235 495 R C 2.442 178.673 176.300 -0.115 0.000 1.127 495 R CA 1.245 57.286 56.100 -0.097 0.000 0.968 495 R CB -0.005 30.237 30.300 -0.096 0.000 0.861 495 R HN 0.272 nan 8.270 nan 0.000 0.440 496 R N -0.154 120.244 120.500 -0.171 0.000 2.075 496 R HA -0.132 4.122 4.340 -0.143 0.000 0.232 496 R C 2.422 178.641 176.300 -0.136 0.000 1.126 496 R CA 1.785 57.774 56.100 -0.185 0.000 0.963 496 R CB -0.125 29.986 30.300 -0.314 0.000 0.858 496 R HN 0.375 nan 8.270 nan 0.000 0.435 497 Q N 0.036 119.762 119.800 -0.124 0.000 2.083 497 Q HA -0.108 4.146 4.340 -0.143 0.000 0.198 497 Q C 1.982 177.944 176.000 -0.064 0.000 0.969 497 Q CA 0.901 56.653 55.803 -0.085 0.000 0.838 497 Q CB -0.030 28.665 28.738 -0.071 0.000 0.900 497 Q HN 0.124 nan 8.270 nan 0.000 0.436 498 L N 0.382 121.568 121.223 -0.061 0.000 2.042 498 L HA -0.201 4.053 4.340 -0.143 0.000 0.210 498 L C 2.109 178.952 176.870 -0.045 0.000 1.076 498 L CA 1.431 56.243 54.840 -0.047 0.000 0.749 498 L CB -0.709 41.324 42.059 -0.044 0.000 0.893 498 L HN 0.262 nan 8.230 nan 0.000 0.432 499 L N -1.831 119.359 121.223 -0.054 0.000 2.179 499 L HA -0.060 4.194 4.340 -0.143 0.000 0.208 499 L C 2.414 179.257 176.870 -0.045 0.000 1.096 499 L CA 1.359 56.170 54.840 -0.048 0.000 0.779 499 L CB -0.542 41.484 42.059 -0.056 0.000 0.922 499 L HN 0.116 nan 8.230 nan 0.000 0.443 500 S N -0.405 115.263 115.700 -0.053 0.000 2.419 500 S HA -0.137 4.247 4.470 -0.143 0.000 0.233 500 S C 1.815 176.393 174.600 -0.035 0.000 1.016 500 S CA 0.972 59.144 58.200 -0.047 0.000 0.974 500 S CB -0.210 62.956 63.200 -0.057 0.000 0.786 500 S HN 0.488 nan 8.310 nan 0.000 0.492 501 K N 1.335 121.715 120.400 -0.033 0.000 2.057 501 K HA -0.072 4.162 4.320 -0.143 0.000 0.207 501 K C 1.728 178.315 176.600 -0.021 0.000 1.049 501 K CA 1.013 57.285 56.287 -0.025 0.000 0.931 501 K CB -0.157 32.329 32.500 -0.024 0.000 0.714 501 K HN 0.320 nan 8.250 nan 0.000 0.440 502 K N 0.746 121.132 120.400 -0.022 0.000 2.418 502 K HA 0.091 4.325 4.320 -0.143 0.000 0.195 502 K C 0.685 177.275 176.600 -0.016 0.000 1.035 502 K CA 0.192 56.468 56.287 -0.018 0.000 1.003 502 K CB 0.018 32.507 32.500 -0.018 0.000 0.793 502 K HN 0.089 nan 8.250 nan 0.000 0.494 503 L N 1.227 122.439 121.223 -0.019 0.000 2.395 503 L HA 0.048 4.302 4.340 -0.143 0.000 0.269 503 L C 1.819 178.681 176.870 -0.013 0.000 1.133 503 L CA -0.354 54.476 54.840 -0.016 0.000 0.812 503 L CB 1.337 43.384 42.059 -0.019 0.000 1.125 503 L HN 0.087 nan 8.230 nan 0.000 0.452 504 S N 0.397 116.092 115.700 -0.009 0.000 2.402 504 S HA -0.144 4.240 4.470 -0.143 0.000 0.229 504 S C 0.722 175.317 174.600 -0.007 0.000 1.021 504 S CA 0.581 58.777 58.200 -0.007 0.000 0.974 504 S CB -0.100 63.097 63.200 -0.005 0.000 0.800 504 S HN 0.657 nan 8.310 nan 0.000 0.484 505 E N 2.160 122.355 120.200 -0.007 0.000 2.173 505 E HA 0.430 4.694 4.350 -0.143 0.000 0.249 505 E C -2.234 174.358 176.600 -0.013 0.000 0.923 505 E CA -2.706 53.690 56.400 -0.007 0.000 0.754 505 E CB 1.400 31.099 29.700 -0.002 0.000 1.177 505 E HN 0.099 nan 8.360 nan 0.000 0.430 506 P HA -0.146 nan 4.420 nan 0.000 0.219 506 P C 0.562 177.842 177.300 -0.032 0.000 1.146 506 P CA 1.057 64.143 63.100 -0.024 0.000 0.808 506 P CB 0.208 31.894 31.700 -0.023 0.000 0.779 507 S N -2.437 113.246 115.700 -0.028 0.000 2.679 507 S HA 0.165 4.549 4.470 -0.143 0.000 0.233 507 S C 1.537 176.117 174.600 -0.033 0.000 0.951 507 S CA -0.160 58.016 58.200 -0.039 0.000 0.973 507 S CB -0.952 62.226 63.200 -0.036 0.000 0.778 507 S HN -0.074 nan 8.310 nan 0.000 0.477 508 S N 1.741 117.427 115.700 -0.024 0.000 2.382 508 S HA 0.049 4.433 4.470 -0.143 0.000 0.228 508 S C 1.242 175.833 174.600 -0.015 0.000 1.027 508 S CA 0.935 59.129 58.200 -0.010 0.000 0.991 508 S CB -0.346 62.847 63.200 -0.011 0.000 0.823 508 S HN 0.465 nan 8.310 nan 0.000 0.469 509 L N 1.839 123.037 121.223 -0.042 0.000 2.610 509 L HA 0.177 4.431 4.340 -0.143 0.000 0.232 509 L C 2.051 178.879 176.870 -0.070 0.000 1.149 509 L CA 0.728 55.536 54.840 -0.053 0.000 0.872 509 L CB -1.078 40.932 42.059 -0.082 0.000 0.992 509 L HN 0.279 nan 8.230 nan 0.000 0.447 510 Q N -0.561 119.173 119.800 -0.110 0.000 2.096 510 Q HA -0.228 4.026 4.340 -0.143 0.000 0.208 510 Q C 0.911 176.697 176.000 -0.357 0.000 0.993 510 Q CA 2.062 57.702 55.803 -0.271 0.000 0.862 510 Q CB -0.057 28.448 28.738 -0.388 0.000 0.915 510 Q HN 0.582 nan 8.270 nan 0.000 0.416 511 Y N -0.803 119.494 120.300 -0.004 0.000 2.636 511 Y HA 0.263 4.727 4.550 -0.143 0.000 0.260 511 Y C -0.156 175.723 175.900 -0.035 0.000 1.177 511 Y CA -0.623 57.469 58.100 -0.012 0.000 1.209 511 Y CB 0.836 39.289 38.460 -0.011 0.000 1.166 511 Y HN 0.087 nan 8.280 nan 0.000 0.531 512 L N 5.205 126.460 121.223 0.054 0.000 2.295 512 L HA 0.303 4.557 4.340 -0.143 0.000 0.288 512 L C -2.395 174.443 176.870 -0.052 0.000 1.079 512 L CA -1.692 53.136 54.840 -0.020 0.000 0.830 512 L CB 0.876 42.916 42.059 -0.031 0.000 1.200 512 L HN -0.036 nan 8.230 nan 0.000 0.438 513 P HA 0.103 nan 4.420 nan 0.000 0.275 513 P C -0.923 176.149 177.300 -0.381 0.000 1.227 513 P CA 0.164 63.083 63.100 -0.303 0.000 0.781 513 P CB 0.827 32.229 31.700 -0.497 0.000 0.906 514 Y N 0.075 120.264 120.300 -0.184 0.000 2.449 514 Y HA 0.393 4.856 4.550 -0.144 0.000 0.278 514 Y C 0.679 176.800 175.900 0.369 0.000 1.066 514 Y CA -0.611 57.559 58.100 0.117 0.000 1.166 514 Y CB -0.008 38.522 38.460 0.117 0.000 1.346 514 Y HN 0.004 nan 8.280 nan 0.000 0.562 515 R N 2.504 122.734 120.500 -0.451 0.000 2.738 515 R HA 0.063 4.317 4.340 -0.143 0.000 0.268 515 R C -0.318 176.013 176.300 0.051 0.000 1.062 515 R CA 0.631 56.543 56.100 -0.313 0.000 1.158 515 R CB -0.018 30.044 30.300 -0.397 0.000 1.046 515 R HN 0.303 nan 8.270 nan 0.000 0.493 516 D N 0.123 120.553 120.400 0.051 0.000 2.737 516 D HA -0.269 4.285 4.640 -0.143 0.000 0.233 516 D C -0.953 175.370 176.300 0.039 0.000 1.155 516 D CA 1.302 55.330 54.000 0.046 0.000 0.667 516 D CB -1.166 39.646 40.800 0.021 0.000 1.060 516 D HN 0.391 nan 8.370 nan 0.000 0.427 517 Y N 0.957 121.176 120.300 -0.135 0.000 2.360 517 Y HA 0.281 4.744 4.550 -0.144 0.000 0.337 517 Y C 0.449 176.060 175.900 -0.481 0.000 1.039 517 Y CA -1.202 56.657 58.100 -0.402 0.000 1.109 517 Y CB 0.906 39.007 38.460 -0.599 0.000 1.201 517 Y HN -0.095 nan 8.280 nan 0.000 0.458 518 N N 5.408 123.525 118.700 -0.972 0.000 2.434 518 N HA -0.026 4.628 4.740 -0.143 0.000 0.273 518 N C -0.221 174.908 175.510 -0.635 0.000 1.210 518 N CA 0.133 52.807 53.050 -0.626 0.000 0.992 518 N CB 0.165 38.352 38.487 -0.499 0.000 1.355 518 N HN 0.799 nan 8.380 nan 0.000 0.495 519 Y N 0.941 121.145 120.300 -0.160 0.000 2.546 519 Y HA -0.103 4.361 4.550 -0.143 0.000 0.287 519 Y C 2.534 178.226 175.900 -0.347 0.000 1.158 519 Y CA 0.168 58.207 58.100 -0.103 0.000 1.307 519 Y CB 0.295 38.764 38.460 0.015 0.000 1.036 519 Y HN 0.604 nan 8.280 nan 0.000 0.532 520 S N 0.010 115.579 115.700 -0.218 0.000 2.399 520 S HA -0.165 4.219 4.470 -0.143 0.000 0.231 520 S C 1.577 176.092 174.600 -0.141 0.000 1.022 520 S CA 1.092 59.141 58.200 -0.251 0.000 0.983 520 S CB -0.699 62.475 63.200 -0.044 0.000 0.803 520 S HN 0.534 nan 8.310 nan 0.000 0.480 521 L N 0.805 121.959 121.223 -0.116 0.000 2.509 521 L HA 0.197 4.451 4.340 -0.143 0.000 0.222 521 L C 2.038 178.890 176.870 -0.030 0.000 1.123 521 L CA 0.064 54.862 54.840 -0.070 0.000 0.856 521 L CB -0.181 41.826 42.059 -0.087 0.000 0.985 521 L HN 0.231 nan 8.230 nan 0.000 0.456 522 V N -1.404 118.506 119.914 -0.005 0.000 2.685 522 V HA 0.048 4.082 4.120 -0.143 0.000 0.244 522 V C 1.322 177.448 176.094 0.053 0.000 1.054 522 V CA 0.509 62.852 62.300 0.072 0.000 1.076 522 V CB -0.084 31.868 31.823 0.214 0.000 0.725 522 V HN 0.211 nan 8.190 nan 0.000 0.467 523 M N 0.736 120.339 119.600 0.005 0.000 2.238 523 M HA 0.302 4.696 4.480 -0.143 0.000 0.350 523 M C 1.376 177.694 176.300 0.030 0.000 1.321 523 M CA 0.767 56.078 55.300 0.017 0.000 1.097 523 M CB -0.829 31.768 32.600 -0.006 0.000 1.713 523 M HN 0.439 nan 8.290 nan 0.000 0.455 524 G N 2.469 111.293 108.800 0.041 0.000 2.225 524 G HA2 -0.089 3.785 3.960 -0.143 0.000 0.267 524 G HA3 -0.089 3.785 3.960 -0.143 0.000 0.267 524 G C 0.494 175.411 174.900 0.028 0.000 1.024 524 G CA 0.852 45.974 45.100 0.036 0.000 0.784 524 G HN 1.113 nan 8.290 nan 0.000 0.507 525 A N -3.077 119.761 122.820 0.029 0.000 1.519 525 A HA 0.419 4.653 4.320 -0.143 0.000 0.210 525 A C 1.680 179.281 177.584 0.029 0.000 1.889 525 A CA 1.554 53.605 52.037 0.025 0.000 1.478 525 A CB -0.288 18.722 19.000 0.018 0.000 1.432 525 A HN 0.912 nan 8.150 nan 0.000 0.340 526 C N -0.898 118.425 119.300 0.039 0.000 3.123 526 C HA 0.614 4.988 4.460 -0.143 0.000 0.399 526 C C 0.615 175.639 174.990 0.055 0.000 1.320 526 C CA 0.141 59.187 59.018 0.046 0.000 1.949 526 C CB -0.276 27.497 27.740 0.056 0.000 2.692 526 C HN 0.710 nan 8.230 nan 0.000 0.623 527 C N 0.862 120.199 119.300 0.062 0.000 3.284 527 C HA 0.597 4.971 4.460 -0.143 0.000 0.338 527 C C -1.870 173.155 174.990 0.057 0.000 1.237 527 C CA -0.288 58.768 59.018 0.064 0.000 1.276 527 C CB 1.053 28.844 27.740 0.085 0.000 1.601 527 C HN 0.530 nan 8.230 nan 0.000 0.494 528 E N 1.780 122.006 120.200 0.044 0.000 2.320 528 E HA 0.540 4.804 4.350 -0.143 0.000 0.264 528 E C -0.346 176.267 176.600 0.022 0.000 0.923 528 E CA -0.440 55.980 56.400 0.032 0.000 0.796 528 E CB 0.631 30.346 29.700 0.025 0.000 1.262 528 E HN 0.609 nan 8.360 nan 0.000 0.428 529 N N -0.536 118.170 118.700 0.010 0.000 2.714 529 N HA -0.151 4.503 4.740 -0.143 0.000 0.252 529 N C -0.993 174.510 175.510 -0.011 0.000 1.014 529 N CA 0.447 53.493 53.050 -0.006 0.000 0.735 529 N CB -1.597 36.887 38.487 -0.005 0.000 0.924 529 N HN 0.176 nan 8.380 nan 0.000 0.540 530 V N 1.519 121.426 119.914 -0.011 0.000 2.446 530 V HA 0.054 4.088 4.120 -0.143 0.000 0.276 530 V C 1.924 177.985 176.094 -0.055 0.000 1.030 530 V CA -0.074 62.225 62.300 -0.000 0.000 1.033 530 V CB 0.424 32.270 31.823 0.039 0.000 0.993 530 V HN 0.382 nan 8.190 nan 0.000 0.477 531 I N 2.225 122.775 120.570 -0.033 0.000 3.928 531 I HA 0.718 4.802 4.170 -0.143 0.000 0.335 531 I C 0.853 176.950 176.117 -0.034 0.000 1.325 531 I CA 0.424 61.677 61.300 -0.078 0.000 1.107 531 I CB -0.020 37.933 38.000 -0.077 0.000 1.014 531 I HN 0.698 nan 8.210 nan 0.000 0.400 532 G N 1.405 110.261 108.800 0.094 0.000 2.291 532 G HA2 0.134 4.008 3.960 -0.143 0.000 0.249 532 G HA3 0.134 4.008 3.960 -0.143 0.000 0.249 532 G C -1.690 173.316 174.900 0.177 0.000 1.340 532 G CA -0.298 44.924 45.100 0.204 0.000 1.017 532 G HN 0.494 nan 8.290 nan 0.000 0.470 533 Y N -2.313 117.974 120.300 -0.020 0.000 2.571 533 Y HA 0.860 5.323 4.550 -0.144 0.000 0.341 533 Y C -0.715 175.134 175.900 -0.085 0.000 1.076 533 Y CA -1.829 56.173 58.100 -0.162 0.000 1.029 533 Y CB 1.845 39.995 38.460 -0.516 0.000 1.308 533 Y HN 0.858 nan 8.280 nan 0.000 0.461 534 M N 4.699 124.379 119.600 0.134 0.000 2.101 534 M HA 0.605 4.999 4.480 -0.143 0.000 0.340 534 M C -2.975 173.418 176.300 0.154 0.000 1.057 534 M CA -2.872 52.477 55.300 0.081 0.000 0.984 534 M CB 0.916 33.544 32.600 0.047 0.000 1.560 534 M HN 0.508 nan 8.290 nan 0.000 0.435 535 P HA 0.334 nan 4.420 nan 0.000 0.282 535 P C -1.250 176.098 177.300 0.080 0.000 1.274 535 P CA -0.213 62.976 63.100 0.148 0.000 0.770 535 P CB 0.285 32.075 31.700 0.151 0.000 0.867 536 I N 5.085 125.695 120.570 0.066 0.000 2.355 536 I HA 0.281 4.365 4.170 -0.143 0.000 0.288 536 I C -2.185 173.956 176.117 0.040 0.000 0.999 536 I CA -3.224 58.103 61.300 0.046 0.000 1.163 536 I CB 0.804 38.829 38.000 0.042 0.000 1.316 536 I HN 0.139 nan 8.210 nan 0.000 0.454 537 P HA 0.064 nan 4.420 nan 0.000 0.261 537 P C -0.354 176.962 177.300 0.026 0.000 1.183 537 P CA 0.097 63.214 63.100 0.028 0.000 0.761 537 P CB 0.519 32.233 31.700 0.023 0.000 0.785 538 V N 3.783 123.712 119.914 0.025 0.000 2.394 538 V HA 0.668 4.702 4.120 -0.143 0.000 0.282 538 V C 0.881 176.988 176.094 0.021 0.000 1.031 538 V CA -0.075 62.239 62.300 0.023 0.000 0.881 538 V CB 1.436 33.273 31.823 0.022 0.000 0.982 538 V HN 0.767 nan 8.190 nan 0.000 0.451 539 G N 2.432 111.245 108.800 0.021 0.000 2.685 539 G HA2 0.683 4.557 3.960 -0.143 0.000 0.298 539 G HA3 0.683 4.557 3.960 -0.143 0.000 0.298 539 G C -1.343 173.570 174.900 0.022 0.000 1.277 539 G CA -0.676 44.436 45.100 0.020 0.000 0.986 539 G HN 0.753 nan 8.290 nan 0.000 0.487 540 V N -0.570 119.357 119.914 0.022 0.000 2.604 540 V HA 0.824 4.858 4.120 -0.143 0.000 0.305 540 V C -0.395 175.715 176.094 0.027 0.000 1.043 540 V CA -0.524 61.792 62.300 0.026 0.000 0.888 540 V CB 1.450 33.289 31.823 0.027 0.000 0.995 540 V HN 1.425 nan 8.190 nan 0.000 0.429 541 A N 4.702 127.541 122.820 0.032 0.000 2.285 541 A HA 1.002 5.236 4.320 -0.143 0.000 0.310 541 A C 0.166 177.776 177.584 0.043 0.000 1.266 541 A CA 0.271 52.328 52.037 0.033 0.000 0.832 541 A CB 0.679 19.697 19.000 0.029 0.000 1.163 541 A HN 2.097 nan 8.150 nan 0.000 0.499 542 G N 2.035 110.859 108.800 0.039 0.000 2.349 542 G HA2 0.620 4.494 3.960 -0.143 0.000 0.294 542 G HA3 0.620 4.494 3.960 -0.143 0.000 0.294 542 G C -3.455 171.464 174.900 0.031 0.000 1.380 542 G CA -0.624 44.504 45.100 0.046 0.000 0.811 542 G HN 0.530 nan 8.290 nan 0.000 0.519 543 P HA 0.471 nan 4.420 nan 0.000 0.278 543 P C -0.927 176.405 177.300 0.053 0.000 1.238 543 P CA -0.402 62.719 63.100 0.035 0.000 0.794 543 P CB 1.901 33.606 31.700 0.009 0.000 0.955 544 L N 4.074 125.354 121.223 0.094 0.000 2.276 544 L HA 0.321 4.575 4.340 -0.143 0.000 0.286 544 L C -0.751 176.202 176.870 0.138 0.000 1.024 544 L CA -0.586 54.325 54.840 0.117 0.000 0.826 544 L CB 0.104 42.252 42.059 0.149 0.000 1.211 544 L HN 0.352 nan 8.230 nan 0.000 0.422 545 C N 6.181 125.531 119.300 0.083 0.000 2.416 545 C HA 0.554 4.927 4.460 -0.143 0.000 0.355 545 C C -0.019 175.031 174.990 0.101 0.000 1.211 545 C CA -0.648 58.410 59.018 0.067 0.000 1.699 545 C CB -0.933 26.826 27.740 0.031 0.000 2.310 545 C HN 0.685 nan 8.230 nan 0.000 0.539 546 L N 4.466 125.789 121.223 0.168 0.000 2.406 546 L HA 0.453 4.707 4.340 -0.143 0.000 0.272 546 L C -0.143 176.838 176.870 0.184 0.000 0.980 546 L CA 0.514 55.464 54.840 0.184 0.000 0.831 546 L CB 0.805 43.009 42.059 0.241 0.000 1.253 546 L HN 0.710 nan 8.230 nan 0.000 0.406 547 D N 4.120 124.584 120.400 0.107 0.000 2.708 547 D HA -0.255 4.299 4.640 -0.143 0.000 0.236 547 D C 0.435 176.773 176.300 0.062 0.000 1.146 547 D CA 1.273 55.323 54.000 0.083 0.000 0.662 547 D CB -0.482 40.376 40.800 0.097 0.000 1.059 547 D HN 0.987 nan 8.370 nan 0.000 0.428 548 E N -2.820 117.405 120.200 0.041 0.000 3.916 548 E HA -0.267 3.997 4.350 -0.143 0.000 0.331 548 E C 0.150 176.732 176.600 -0.030 0.000 0.729 548 E CA 1.427 57.832 56.400 0.008 0.000 1.222 548 E CB -0.738 28.965 29.700 0.005 0.000 1.633 548 E HN 0.473 nan 8.360 nan 0.000 0.437 549 K N 0.637 121.010 120.400 -0.045 0.000 2.185 549 K HA 0.478 4.712 4.320 -0.143 0.000 0.240 549 K C -0.261 176.166 176.600 -0.289 0.000 0.983 549 K CA -0.602 55.556 56.287 -0.215 0.000 0.873 549 K CB 1.314 33.612 32.500 -0.336 0.000 1.118 549 K HN -0.008 nan 8.250 nan 0.000 0.441 550 E N 1.250 121.182 120.200 -0.446 0.000 2.183 550 E HA 0.366 4.630 4.350 -0.143 0.000 0.271 550 E C -1.156 175.108 176.600 -0.560 0.000 0.919 550 E CA -0.562 55.644 56.400 -0.324 0.000 0.781 550 E CB 1.341 30.939 29.700 -0.170 0.000 1.140 550 E HN 0.269 nan 8.360 nan 0.000 0.402 551 F N 1.157 121.107 119.950 -0.001 0.000 2.556 551 F HA 0.218 4.659 4.527 -0.144 0.000 0.314 551 F C 0.128 175.928 175.800 0.000 0.000 1.106 551 F CA -1.026 56.973 58.000 -0.001 0.000 0.911 551 F CB 1.901 40.900 39.000 -0.000 0.000 1.190 551 F HN 0.097 nan 8.300 nan 0.000 0.448 552 Q N 3.466 123.374 119.800 0.180 0.000 2.431 552 Q HA 0.346 4.600 4.340 -0.143 0.000 0.249 552 Q C -0.757 175.307 176.000 0.107 0.000 1.025 552 Q CA -0.483 55.384 55.803 0.106 0.000 0.835 552 Q CB 1.896 30.671 28.738 0.061 0.000 1.207 552 Q HN 0.387 nan 8.270 nan 0.000 0.490 553 V N 5.509 125.476 119.914 0.089 0.000 2.408 553 V HA 0.244 4.278 4.120 -0.143 0.000 0.267 553 V C -1.915 174.203 176.094 0.040 0.000 1.047 553 V CA -1.511 60.824 62.300 0.058 0.000 0.937 553 V CB 0.800 32.645 31.823 0.036 0.000 0.999 553 V HN 0.512 nan 8.190 nan 0.000 0.472 554 P HA 0.424 nan 4.420 nan 0.000 0.280 554 P C -0.921 176.395 177.300 0.027 0.000 1.244 554 P CA -0.428 62.688 63.100 0.028 0.000 0.784 554 P CB 0.942 32.657 31.700 0.025 0.000 0.913 555 M N 2.145 121.760 119.600 0.026 0.000 2.124 555 M HA 0.442 4.836 4.480 -0.143 0.000 0.280 555 M C -0.520 175.796 176.300 0.026 0.000 0.954 555 M CA -0.645 54.670 55.300 0.025 0.000 0.958 555 M CB 2.382 34.993 32.600 0.019 0.000 1.611 555 M HN 0.267 nan 8.290 nan 0.000 0.449 556 A N 2.549 125.387 122.820 0.031 0.000 2.343 556 A HA 0.703 4.937 4.320 -0.143 0.000 0.305 556 A C -0.083 177.518 177.584 0.028 0.000 1.308 556 A CA -0.127 51.929 52.037 0.031 0.000 0.949 556 A CB 0.382 19.404 19.000 0.036 0.000 1.148 556 A HN 0.744 nan 8.150 nan 0.000 0.545 557 T N 0.223 114.792 114.554 0.025 0.000 2.821 557 T HA 0.535 4.799 4.350 -0.143 0.000 0.306 557 T C 0.538 175.250 174.700 0.021 0.000 1.313 557 T CA 0.339 62.453 62.100 0.022 0.000 1.012 557 T CB 1.385 70.266 68.868 0.021 0.000 1.298 557 T HN 0.905 nan 8.240 nan 0.000 0.502 558 T N -0.595 113.971 114.554 0.019 0.000 3.132 558 T HA 0.364 4.628 4.350 -0.143 0.000 0.274 558 T C 0.282 174.990 174.700 0.014 0.000 1.011 558 T CA -0.312 61.798 62.100 0.015 0.000 0.899 558 T CB -0.076 68.800 68.868 0.014 0.000 1.089 558 T HN 0.603 nan 8.240 nan 0.000 0.543 559 E N 1.499 121.710 120.200 0.018 0.000 2.130 559 E HA 0.515 4.779 4.350 -0.143 0.000 0.284 559 E C 0.598 177.210 176.600 0.019 0.000 1.018 559 E CA -0.760 55.651 56.400 0.019 0.000 0.817 559 E CB 0.430 30.146 29.700 0.026 0.000 1.078 559 E HN 0.447 nan 8.360 nan 0.000 0.396 560 G N 2.578 111.386 108.800 0.013 0.000 2.491 560 G HA2 0.072 3.946 3.960 -0.143 0.000 0.238 560 G HA3 0.072 3.946 3.960 -0.143 0.000 0.238 560 G C 0.530 175.438 174.900 0.013 0.000 1.277 560 G CA -0.010 45.096 45.100 0.011 0.000 0.851 560 G HN 0.958 nan 8.290 nan 0.000 0.573 561 C N 0.598 119.906 119.300 0.013 0.000 5.082 561 C HA -0.186 4.188 4.460 -0.143 0.000 0.267 561 C C 2.312 177.319 174.990 0.029 0.000 1.720 561 C CA 0.646 59.672 59.018 0.014 0.000 1.665 561 C CB -2.130 25.613 27.740 0.006 0.000 2.220 561 C HN 0.844 nan 8.230 nan 0.000 0.596 562 L N 1.333 122.579 121.223 0.039 0.000 2.005 562 L HA 0.008 4.262 4.340 -0.143 0.000 0.207 562 L C 2.284 179.188 176.870 0.057 0.000 1.072 562 L CA 2.564 57.443 54.840 0.065 0.000 0.744 562 L CB -0.631 41.466 42.059 0.065 0.000 0.895 562 L HN 0.287 nan 8.230 nan 0.000 0.433 563 V N 0.317 120.254 119.914 0.038 0.000 2.343 563 V HA -0.257 3.777 4.120 -0.143 0.000 0.247 563 V C 2.822 178.935 176.094 0.031 0.000 1.051 563 V CA 1.551 63.870 62.300 0.031 0.000 1.036 563 V CB -1.416 30.422 31.823 0.024 0.000 0.654 563 V HN 0.608 nan 8.190 nan 0.000 0.451 564 A N -0.790 122.046 122.820 0.027 0.000 1.902 564 A HA -0.229 4.005 4.320 -0.143 0.000 0.217 564 A C 2.555 180.155 177.584 0.027 0.000 1.181 564 A CA 2.257 54.307 52.037 0.022 0.000 0.623 564 A CB -0.708 18.301 19.000 0.015 0.000 0.818 564 A HN 0.472 nan 8.150 nan 0.000 0.443 565 S N -1.046 114.676 115.700 0.036 0.000 2.371 565 S HA -0.118 4.266 4.470 -0.143 0.000 0.224 565 S C 2.064 176.698 174.600 0.056 0.000 1.029 565 S CA 2.000 60.226 58.200 0.043 0.000 0.978 565 S CB -0.575 62.656 63.200 0.051 0.000 0.833 565 S HN 0.620 nan 8.310 nan 0.000 0.466 566 T N 2.392 116.985 114.554 0.065 0.000 2.759 566 T HA -0.102 4.162 4.350 -0.143 0.000 0.269 566 T C 1.805 176.527 174.700 0.037 0.000 1.042 566 T CA 1.291 63.423 62.100 0.053 0.000 1.140 566 T CB -0.576 68.314 68.868 0.037 0.000 0.864 566 T HN 0.495 nan 8.240 nan 0.000 0.455 567 N N 0.816 119.536 118.700 0.033 0.000 2.188 567 N HA -0.103 4.551 4.740 -0.143 0.000 0.184 567 N C 2.184 177.709 175.510 0.025 0.000 1.018 567 N CA 0.845 53.911 53.050 0.027 0.000 0.858 567 N CB -0.056 38.445 38.487 0.024 0.000 0.989 567 N HN 0.333 nan 8.380 nan 0.000 0.426 568 R N 0.181 120.695 120.500 0.024 0.000 2.096 568 R HA -0.079 4.175 4.340 -0.143 0.000 0.235 568 R C 2.214 178.527 176.300 0.022 0.000 1.127 568 R CA 1.607 57.719 56.100 0.021 0.000 0.968 568 R CB -0.508 29.803 30.300 0.019 0.000 0.861 568 R HN 0.208 nan 8.270 nan 0.000 0.440 569 G N -0.043 108.774 108.800 0.028 0.000 2.422 569 G HA2 -0.259 3.615 3.960 -0.143 0.000 0.218 569 G HA3 -0.259 3.615 3.960 -0.143 0.000 0.218 569 G C 1.500 176.413 174.900 0.021 0.000 1.146 569 G CA 0.897 46.013 45.100 0.026 0.000 0.769 569 G HN 0.419 nan 8.290 nan 0.000 0.547 570 C N -0.129 119.186 119.300 0.025 0.000 2.425 570 C HA 0.067 4.441 4.460 -0.143 0.000 0.277 570 C C 2.829 177.833 174.990 0.023 0.000 1.280 570 C CA 0.938 59.972 59.018 0.027 0.000 1.744 570 C CB -0.592 27.168 27.740 0.033 0.000 1.989 570 C HN 0.488 nan 8.230 nan 0.000 0.491 571 R N 1.747 122.259 120.500 0.020 0.000 2.092 571 R HA 0.013 4.267 4.340 -0.143 0.000 0.231 571 R C 2.082 178.390 176.300 0.014 0.000 1.119 571 R CA 1.915 58.025 56.100 0.016 0.000 0.970 571 R CB -0.724 29.584 30.300 0.014 0.000 0.864 571 R HN 0.427 nan 8.270 nan 0.000 0.440 572 A N 0.383 123.212 122.820 0.014 0.000 1.898 572 A HA -0.071 4.163 4.320 -0.143 0.000 0.216 572 A C 2.268 179.858 177.584 0.010 0.000 1.181 572 A CA 1.570 53.614 52.037 0.011 0.000 0.620 572 A CB -0.556 18.451 19.000 0.011 0.000 0.819 572 A HN 0.352 nan 8.150 nan 0.000 0.442 573 I N -0.252 120.325 120.570 0.011 0.000 2.226 573 I HA -0.191 3.893 4.170 -0.143 0.000 0.245 573 I C 2.679 178.804 176.117 0.014 0.000 1.100 573 I CA 1.089 62.395 61.300 0.009 0.000 1.374 573 I CB -0.524 37.482 38.000 0.010 0.000 1.057 573 I HN 0.396 nan 8.210 nan 0.000 0.413 574 G N 0.943 109.752 108.800 0.016 0.000 2.418 574 G HA2 -0.194 3.680 3.960 -0.143 0.000 0.217 574 G HA3 -0.194 3.680 3.960 -0.143 0.000 0.217 574 G C 1.654 176.561 174.900 0.012 0.000 1.158 574 G CA 0.503 45.612 45.100 0.015 0.000 0.771 574 G HN 0.299 nan 8.290 nan 0.000 0.545 575 L N 0.782 122.012 121.223 0.011 0.000 2.376 575 L HA 0.131 4.385 4.340 -0.143 0.000 0.219 575 L C 2.579 179.457 176.870 0.012 0.000 1.133 575 L CA 0.513 55.359 54.840 0.010 0.000 0.816 575 L CB 0.013 42.078 42.059 0.010 0.000 0.933 575 L HN 0.302 nan 8.230 nan 0.000 0.449 576 G N -1.346 107.461 108.800 0.013 0.000 3.371 576 G HA2 0.333 4.207 3.960 -0.143 0.000 0.248 576 G HA3 0.333 4.207 3.960 -0.143 0.000 0.248 576 G C 1.169 176.080 174.900 0.018 0.000 1.161 576 G CA 0.389 45.499 45.100 0.016 0.000 0.796 576 G HN 0.411 nan 8.290 nan 0.000 0.539 577 G N -1.312 107.498 108.800 0.016 0.000 2.157 577 G HA2 0.282 4.155 3.960 -0.143 0.000 0.248 577 G HA3 0.282 4.155 3.960 -0.143 0.000 0.248 577 G C 0.929 175.840 174.900 0.019 0.000 0.979 577 G CA 0.486 45.596 45.100 0.017 0.000 0.650 577 G HN 2.122 nan 8.290 nan 0.000 0.529 578 G N -1.289 107.523 108.800 0.020 0.000 2.746 578 G HA2 0.466 4.340 3.960 -0.143 0.000 0.685 578 G HA3 0.466 4.340 3.960 -0.143 0.000 0.685 578 G C 0.152 175.066 174.900 0.025 0.000 1.350 578 G CA 0.753 45.868 45.100 0.025 0.000 0.837 578 G HN 2.210 nan 8.290 nan 0.000 0.564 579 A N -0.053 122.785 122.820 0.031 0.000 2.295 579 A HA 0.920 5.154 4.320 -0.143 0.000 0.318 579 A C 0.475 178.079 177.584 0.033 0.000 1.134 579 A CA 0.541 52.591 52.037 0.021 0.000 0.827 579 A CB 1.353 20.361 19.000 0.015 0.000 1.136 579 A HN 1.898 nan 8.150 nan 0.000 0.493 580 S N 0.341 116.056 115.700 0.025 0.000 2.500 580 S HA 0.739 5.123 4.470 -0.143 0.000 0.301 580 S C -0.240 174.373 174.600 0.021 0.000 1.092 580 S CA -0.382 57.837 58.200 0.032 0.000 1.030 580 S CB 1.538 64.760 63.200 0.037 0.000 1.031 580 S HN 1.268 nan 8.310 nan 0.000 0.483 581 S N 2.611 118.323 115.700 0.020 0.000 2.627 581 S HA 0.829 5.213 4.470 -0.143 0.000 0.283 581 S C -1.392 173.212 174.600 0.007 0.000 1.127 581 S CA -1.107 57.098 58.200 0.008 0.000 0.863 581 S CB 1.577 64.775 63.200 -0.005 0.000 1.121 581 S HN 0.518 nan 8.310 nan 0.000 0.479 582 R N 0.734 121.234 120.500 -0.001 0.000 2.604 582 R HA 0.488 4.742 4.340 -0.143 0.000 0.281 582 R C -1.567 174.725 176.300 -0.013 0.000 1.020 582 R CA -0.687 55.411 56.100 -0.004 0.000 0.899 582 R CB 1.878 32.177 30.300 -0.002 0.000 1.205 582 R HN 0.625 nan 8.270 nan 0.000 0.450 583 V N 5.084 124.989 119.914 -0.015 0.000 2.455 583 V HA 0.157 4.191 4.120 -0.143 0.000 0.273 583 V C 1.553 177.633 176.094 -0.023 0.000 1.045 583 V CA 0.028 62.315 62.300 -0.021 0.000 0.976 583 V CB 0.895 32.706 31.823 -0.020 0.000 0.993 583 V HN 0.624 nan 8.190 nan 0.000 0.475 584 L N 3.956 125.160 121.223 -0.031 0.000 2.408 584 L HA 0.550 4.804 4.340 -0.143 0.000 0.215 584 L C 0.893 177.740 176.870 -0.039 0.000 1.081 584 L CA 0.726 55.544 54.840 -0.037 0.000 0.840 584 L CB -0.011 42.017 42.059 -0.051 0.000 1.002 584 L HN 0.725 nan 8.230 nan 0.000 0.468 585 A N -0.788 122.009 122.820 -0.039 0.000 2.612 585 A HA 0.634 4.868 4.320 -0.143 0.000 0.293 585 A C -1.906 175.662 177.584 -0.027 0.000 1.075 585 A CA -0.366 51.650 52.037 -0.036 0.000 0.680 585 A CB 1.859 20.829 19.000 -0.049 0.000 1.279 585 A HN -0.041 nan 8.150 nan 0.000 0.411 586 D N -0.192 120.197 120.400 -0.019 0.000 2.613 586 D HA 0.541 5.095 4.640 -0.143 0.000 0.230 586 D C -0.595 175.705 176.300 0.001 0.000 1.365 586 D CA 0.928 54.922 54.000 -0.011 0.000 0.976 586 D CB 1.386 42.178 40.800 -0.012 0.000 1.415 586 D HN 1.494 nan 8.370 nan 0.000 0.589 587 G N 2.397 111.202 108.800 0.007 0.000 2.030 587 G HA2 0.362 4.236 3.960 -0.143 0.000 0.309 587 G HA3 0.362 4.236 3.960 -0.143 0.000 0.309 587 G C -0.847 174.074 174.900 0.035 0.000 1.668 587 G CA -0.911 44.205 45.100 0.026 0.000 0.926 587 G HN 0.338 nan 8.290 nan 0.000 0.652 588 M N 2.470 122.103 119.600 0.055 0.000 2.240 588 M HA 0.691 5.085 4.480 -0.143 0.000 0.333 588 M C 0.837 177.196 176.300 0.097 0.000 1.110 588 M CA -0.046 55.295 55.300 0.068 0.000 1.173 588 M CB 0.811 33.456 32.600 0.074 0.000 1.458 588 M HN 0.868 nan 8.290 nan 0.000 0.458 589 T N 1.821 116.433 114.554 0.097 0.000 2.916 589 T HA 0.881 5.145 4.350 -0.143 0.000 0.292 589 T C -0.935 173.861 174.700 0.160 0.000 1.064 589 T CA -1.032 61.146 62.100 0.132 0.000 1.011 589 T CB 1.701 70.618 68.868 0.082 0.000 1.152 589 T HN 0.773 nan 8.240 nan 0.000 0.510 590 R N -0.308 120.329 120.500 0.228 0.000 2.673 590 R HA 0.697 4.951 4.340 -0.143 0.000 0.281 590 R C -0.475 176.024 176.300 0.332 0.000 0.991 590 R CA -0.435 55.803 56.100 0.230 0.000 0.896 590 R CB 1.824 32.240 30.300 0.194 0.000 1.201 590 R HN 1.124 nan 8.270 nan 0.000 0.457 591 G N 4.742 113.730 108.800 0.313 0.000 4.519 591 G HA2 0.319 4.193 3.960 -0.143 0.000 0.336 591 G HA3 0.319 4.193 3.960 -0.143 0.000 0.336 591 G C -2.530 172.609 174.900 0.398 0.000 1.491 591 G CA -1.202 44.155 45.100 0.427 0.000 1.008 591 G HN 0.476 nan 8.290 nan 0.000 0.515 592 P HA 0.102 nan 4.420 nan 0.000 0.269 592 P C -0.069 177.334 177.300 0.173 0.000 1.217 592 P CA -0.016 63.224 63.100 0.234 0.000 0.783 592 P CB 2.148 33.972 31.700 0.208 0.000 0.898 593 V N 3.502 123.444 119.914 0.047 0.000 2.417 593 V HA 0.451 4.485 4.120 -0.143 0.000 0.291 593 V C -0.121 175.873 176.094 -0.168 0.000 1.024 593 V CA -0.662 61.498 62.300 -0.235 0.000 0.861 593 V CB 1.405 33.066 31.823 -0.270 0.000 0.985 593 V HN 0.457 nan 8.190 nan 0.000 0.436 594 V N 4.967 124.748 119.914 -0.223 0.000 3.019 594 V HA 0.798 4.832 4.120 -0.143 0.000 0.317 594 V C -0.593 175.400 176.094 -0.168 0.000 1.094 594 V CA -1.069 61.157 62.300 -0.123 0.000 1.000 594 V CB 2.182 33.974 31.823 -0.052 0.000 1.060 594 V HN 0.929 nan 8.190 nan 0.000 0.443 595 R N 2.101 122.541 120.500 -0.100 0.000 2.628 595 R HA 0.714 4.968 4.340 -0.143 0.000 0.288 595 R C -1.625 174.631 176.300 -0.072 0.000 0.980 595 R CA -0.821 55.223 56.100 -0.094 0.000 0.891 595 R CB 2.034 32.295 30.300 -0.065 0.000 1.188 595 R HN 0.533 nan 8.270 nan 0.000 0.450 596 L N 2.464 123.639 121.223 -0.080 0.000 2.313 596 L HA 0.436 4.690 4.340 -0.143 0.000 0.268 596 L C -1.553 175.290 176.870 -0.045 0.000 1.010 596 L CA -2.585 52.214 54.840 -0.070 0.000 0.814 596 L CB 1.473 43.472 42.059 -0.100 0.000 1.304 596 L HN 0.321 nan 8.230 nan 0.000 0.441 597 P HA -0.063 nan 4.420 nan 0.000 0.218 597 P C -0.076 177.213 177.300 -0.018 0.000 1.148 597 P CA 1.368 64.456 63.100 -0.019 0.000 0.822 597 P CB 0.333 32.026 31.700 -0.011 0.000 0.784 598 R N -2.948 117.538 120.500 -0.024 0.000 2.774 598 R HA 0.525 4.779 4.340 -0.143 0.000 0.272 598 R C 0.813 177.096 176.300 -0.029 0.000 1.000 598 R CA -0.507 55.581 56.100 -0.020 0.000 0.906 598 R CB 0.464 30.757 30.300 -0.012 0.000 1.227 598 R HN -0.182 nan 8.270 nan 0.000 0.468 599 A N 0.363 123.170 122.820 -0.022 0.000 2.024 599 A HA -0.154 4.080 4.320 -0.143 0.000 0.220 599 A C 1.725 179.293 177.584 -0.026 0.000 1.164 599 A CA 1.811 53.833 52.037 -0.024 0.000 0.643 599 A CB -0.658 18.334 19.000 -0.013 0.000 0.806 599 A HN 0.713 nan 8.150 nan 0.000 0.451 600 C N -0.299 118.990 119.300 -0.018 0.000 2.435 600 C HA -0.049 4.325 4.460 -0.143 0.000 0.279 600 C C 2.185 177.162 174.990 -0.021 0.000 1.321 600 C CA 0.823 59.834 59.018 -0.013 0.000 1.752 600 C CB -0.968 26.771 27.740 -0.002 0.000 1.959 600 C HN 0.611 nan 8.230 nan 0.000 0.500 601 D N 1.266 121.646 120.400 -0.033 0.000 2.162 601 D HA -0.082 4.472 4.640 -0.143 0.000 0.203 601 D C 2.301 178.524 176.300 -0.128 0.000 0.967 601 D CA 1.738 55.705 54.000 -0.055 0.000 0.840 601 D CB -0.579 40.195 40.800 -0.043 0.000 0.972 601 D HN 0.613 nan 8.370 nan 0.000 0.482 602 S N 1.166 116.798 115.700 -0.113 0.000 2.382 602 S HA -0.071 4.313 4.470 -0.143 0.000 0.228 602 S C 2.200 176.726 174.600 -0.123 0.000 1.027 602 S CA 1.130 59.246 58.200 -0.140 0.000 0.991 602 S CB -0.278 62.859 63.200 -0.104 0.000 0.823 602 S HN 0.224 nan 8.310 nan 0.000 0.469 603 A N 1.780 124.554 122.820 -0.077 0.000 1.930 603 A HA -0.049 4.184 4.320 -0.143 0.000 0.217 603 A C 2.186 179.747 177.584 -0.038 0.000 1.175 603 A CA 1.467 53.475 52.037 -0.048 0.000 0.627 603 A CB -0.816 18.170 19.000 -0.024 0.000 0.815 603 A HN 0.728 nan 8.150 nan 0.000 0.443 604 E N -0.071 120.102 120.200 -0.045 0.000 2.077 604 E HA -0.139 4.124 4.350 -0.143 0.000 0.193 604 E C 1.755 178.332 176.600 -0.038 0.000 0.989 604 E CA 1.537 57.943 56.400 0.009 0.000 0.800 604 E CB -0.111 29.624 29.700 0.058 0.000 0.746 604 E HN 0.323 nan 8.360 nan 0.000 0.452 605 V N 1.381 121.113 119.914 -0.305 0.000 2.379 605 V HA -0.216 3.818 4.120 -0.143 0.000 0.245 605 V C 2.513 178.564 176.094 -0.071 0.000 1.044 605 V CA 2.005 64.010 62.300 -0.491 0.000 1.036 605 V CB -0.545 30.837 31.823 -0.735 0.000 0.664 605 V HN 0.279 nan 8.190 nan 0.000 0.453 606 K N 0.574 120.932 120.400 -0.069 0.000 2.032 606 K HA -0.217 4.017 4.320 -0.143 0.000 0.209 606 K C 2.188 178.802 176.600 0.025 0.000 1.048 606 K CA 1.762 58.035 56.287 -0.023 0.000 0.927 606 K CB -0.363 32.108 32.500 -0.048 0.000 0.712 606 K HN 0.412 nan 8.250 nan 0.000 0.441 607 A N 0.457 123.307 122.820 0.049 0.000 1.902 607 A HA -0.199 4.035 4.320 -0.143 0.000 0.217 607 A C 1.939 179.599 177.584 0.126 0.000 1.181 607 A CA 1.505 53.584 52.037 0.070 0.000 0.623 607 A CB -1.114 17.935 19.000 0.081 0.000 0.818 607 A HN 0.732 nan 8.150 nan 0.000 0.443 608 W N 0.564 121.884 121.300 0.035 0.000 2.355 608 W HA -0.134 4.440 4.660 -0.143 0.000 0.309 608 W C 1.741 178.288 176.519 0.045 0.000 1.206 608 W CA 1.854 59.250 57.345 0.086 0.000 1.284 608 W CB -0.295 29.317 29.460 0.253 0.000 1.145 608 W HN 0.246 nan 8.180 nan 0.000 0.502 609 L N 0.289 121.617 121.223 0.175 0.000 2.191 609 L HA -0.179 4.075 4.340 -0.143 0.000 0.212 609 L C 2.138 178.956 176.870 -0.087 0.000 1.103 609 L CA 1.456 56.304 54.840 0.012 0.000 0.769 609 L CB -0.630 41.493 42.059 0.107 0.000 0.908 609 L HN 0.057 nan 8.230 nan 0.000 0.438 610 E N -0.730 119.421 120.200 -0.082 0.000 2.299 610 E HA -0.046 4.218 4.350 -0.143 0.000 0.193 610 E C 0.869 177.390 176.600 -0.131 0.000 0.998 610 E CA 0.436 56.771 56.400 -0.108 0.000 0.851 610 E CB 0.178 29.830 29.700 -0.080 0.000 0.795 610 E HN 0.476 nan 8.360 nan 0.000 0.492 611 T N -0.811 113.645 114.554 -0.163 0.000 2.900 611 T HA 0.016 4.280 4.350 -0.143 0.000 0.307 611 T C 1.468 176.066 174.700 -0.171 0.000 1.065 611 T CA 0.035 62.034 62.100 -0.168 0.000 1.105 611 T CB 1.625 70.372 68.868 -0.202 0.000 0.979 611 T HN 0.022 nan 8.240 nan 0.000 0.544 612 S N 1.273 116.907 115.700 -0.111 0.000 2.382 612 S HA -0.191 4.193 4.470 -0.143 0.000 0.228 612 S C 1.794 176.354 174.600 -0.067 0.000 1.027 612 S CA 0.954 59.124 58.200 -0.051 0.000 0.991 612 S CB -0.587 62.592 63.200 -0.035 0.000 0.823 612 S HN 0.905 nan 8.310 nan 0.000 0.469 613 E N 1.959 122.075 120.200 -0.139 0.000 2.106 613 E HA -0.031 4.233 4.350 -0.143 0.000 0.192 613 E C 2.212 178.605 176.600 -0.346 0.000 0.984 613 E CA 1.284 57.586 56.400 -0.163 0.000 0.806 613 E CB -1.261 28.375 29.700 -0.107 0.000 0.750 613 E HN 0.579 nan 8.360 nan 0.000 0.458 614 G N 0.948 109.345 108.800 -0.672 0.000 2.404 614 G HA2 -0.272 3.602 3.960 -0.143 0.000 0.215 614 G HA3 -0.272 3.602 3.960 -0.143 0.000 0.215 614 G C 1.393 175.820 174.900 -0.788 0.000 1.174 614 G CA 0.735 44.978 45.100 -1.428 0.000 0.780 614 G HN 0.322 nan 8.290 nan 0.000 0.537 615 F N 2.559 122.197 119.950 -0.519 0.000 2.161 615 F HA 0.031 4.472 4.527 -0.143 0.000 0.300 615 F C 2.694 178.391 175.800 -0.172 0.000 1.089 615 F CA 1.272 59.104 58.000 -0.280 0.000 1.282 615 F CB -0.169 38.706 39.000 -0.209 0.000 1.010 615 F HN 0.223 nan 8.300 nan 0.000 0.485 616 A N -0.315 122.365 122.820 -0.233 0.000 1.930 616 A HA -0.079 4.155 4.320 -0.143 0.000 0.217 616 A C 2.312 179.783 177.584 -0.188 0.000 1.175 616 A CA 1.681 53.589 52.037 -0.216 0.000 0.627 616 A CB -1.313 17.646 19.000 -0.069 0.000 0.815 616 A HN 0.258 nan 8.150 nan 0.000 0.443 617 V N 0.569 120.392 119.914 -0.151 0.000 2.343 617 V HA -0.237 3.797 4.120 -0.143 0.000 0.247 617 V C 2.399 178.499 176.094 0.010 0.000 1.051 617 V CA 1.770 64.058 62.300 -0.019 0.000 1.036 617 V CB -0.582 31.273 31.823 0.054 0.000 0.654 617 V HN 0.513 nan 8.190 nan 0.000 0.451 618 I N 0.113 120.649 120.570 -0.057 0.000 2.353 618 I HA -0.178 3.906 4.170 -0.143 0.000 0.248 618 I C 2.387 178.486 176.117 -0.031 0.000 1.119 618 I CA 1.609 62.934 61.300 0.041 0.000 1.417 618 I CB -1.131 36.913 38.000 0.074 0.000 1.078 618 I HN 0.394 nan 8.210 nan 0.000 0.421 619 K N 1.334 121.546 120.400 -0.313 0.000 2.057 619 K HA -0.227 4.007 4.320 -0.143 0.000 0.206 619 K C 2.093 178.672 176.600 -0.036 0.000 1.050 619 K CA 1.581 57.693 56.287 -0.293 0.000 0.935 619 K CB -0.060 32.075 32.500 -0.607 0.000 0.715 619 K HN 0.253 nan 8.250 nan 0.000 0.439 620 E N -0.055 120.124 120.200 -0.035 0.000 2.077 620 E HA -0.217 4.046 4.350 -0.143 0.000 0.193 620 E C 1.741 178.382 176.600 0.070 0.000 0.989 620 E CA 1.157 57.572 56.400 0.026 0.000 0.800 620 E CB -0.154 29.560 29.700 0.024 0.000 0.746 620 E HN 0.449 nan 8.360 nan 0.000 0.452 621 A N 0.656 123.534 122.820 0.097 0.000 1.858 621 A HA -0.175 4.059 4.320 -0.143 0.000 0.216 621 A C 2.061 179.718 177.584 0.123 0.000 1.190 621 A CA 1.389 53.493 52.037 0.112 0.000 0.617 621 A CB -1.055 18.033 19.000 0.148 0.000 0.827 621 A HN 0.518 nan 8.150 nan 0.000 0.443 622 F N 1.118 121.086 119.950 0.030 0.000 2.095 622 F HA -0.226 4.215 4.527 -0.144 0.000 0.298 622 F C 1.651 177.465 175.800 0.023 0.000 1.104 622 F CA 2.243 60.263 58.000 0.032 0.000 1.232 622 F CB -0.108 38.944 39.000 0.087 0.000 0.987 622 F HN 0.243 nan 8.300 nan 0.000 0.475 623 D N -0.458 120.112 120.400 0.283 0.000 2.264 623 D HA -0.128 4.426 4.640 -0.143 0.000 0.208 623 D C 2.454 178.782 176.300 0.046 0.000 0.966 623 D CA 1.292 55.400 54.000 0.180 0.000 0.864 623 D CB -0.464 40.427 40.800 0.152 0.000 0.933 623 D HN 0.386 nan 8.370 nan 0.000 0.499 624 S N -0.328 115.384 115.700 0.020 0.000 2.474 624 S HA -0.125 4.259 4.470 -0.143 0.000 0.235 624 S C 1.912 176.483 174.600 -0.049 0.000 0.997 624 S CA 1.429 59.623 58.200 -0.010 0.000 0.949 624 S CB -0.630 62.570 63.200 0.001 0.000 0.766 624 S HN 0.323 nan 8.310 nan 0.000 0.517 625 T N -1.879 112.619 114.554 -0.094 0.000 3.067 625 T HA 0.273 4.537 4.350 -0.143 0.000 0.261 625 T C 0.678 175.312 174.700 -0.110 0.000 1.110 625 T CA 0.485 62.511 62.100 -0.124 0.000 1.113 625 T CB -0.176 68.566 68.868 -0.209 0.000 0.917 625 T HN 0.395 nan 8.240 nan 0.000 0.499 626 S N 0.107 115.749 115.700 -0.097 0.000 2.552 626 S HA 0.383 4.767 4.470 -0.143 0.000 0.272 626 S C 0.658 175.197 174.600 -0.100 0.000 1.150 626 S CA -0.816 57.331 58.200 -0.089 0.000 0.849 626 S CB 1.547 64.713 63.200 -0.057 0.000 1.113 626 S HN 0.462 nan 8.310 nan 0.000 0.458 627 R N 1.499 121.870 120.500 -0.216 0.000 2.189 627 R HA 0.083 4.337 4.340 -0.143 0.000 0.223 627 R C 0.832 176.951 176.300 -0.303 0.000 1.092 627 R CA 1.653 57.562 56.100 -0.318 0.000 0.989 627 R CB -0.524 29.475 30.300 -0.503 0.000 0.876 627 R HN 0.585 nan 8.270 nan 0.000 0.457 628 F N 1.188 121.157 119.950 0.030 0.000 2.749 628 F HA 0.370 4.812 4.527 -0.141 0.000 0.300 628 F C 0.996 176.851 175.800 0.092 0.000 1.103 628 F CA -0.530 57.501 58.000 0.051 0.000 1.342 628 F CB 0.447 39.471 39.000 0.041 0.000 1.098 628 F HN 0.039 nan 8.300 nan 0.000 0.586 629 A N 1.425 124.378 122.820 0.221 0.000 2.489 629 A HA 0.388 4.622 4.320 -0.143 0.000 0.289 629 A C 0.023 177.799 177.584 0.320 0.000 1.216 629 A CA 0.044 52.251 52.037 0.282 0.000 0.883 629 A CB -0.301 18.749 19.000 0.083 0.000 1.110 629 A HN 0.254 nan 8.150 nan 0.000 0.523 630 R N 2.226 122.923 120.500 0.329 0.000 2.487 630 R HA 0.326 4.580 4.340 -0.143 0.000 0.288 630 R C -0.985 175.403 176.300 0.146 0.000 1.394 630 R CA -0.535 55.694 56.100 0.214 0.000 1.155 630 R CB 0.711 31.109 30.300 0.164 0.000 1.156 630 R HN 0.680 nan 8.270 nan 0.000 0.553 631 L N 2.403 123.667 121.223 0.070 0.000 2.462 631 L HA 0.139 4.393 4.340 -0.143 0.000 0.272 631 L C 0.099 177.009 176.870 0.068 0.000 1.166 631 L CA 0.866 55.616 54.840 -0.150 0.000 0.880 631 L CB 0.467 42.320 42.059 -0.345 0.000 1.142 631 L HN 0.583 nan 8.230 nan 0.000 0.473 632 Q N 2.344 122.178 119.800 0.057 0.000 2.222 632 Q HA 0.252 4.506 4.340 -0.143 0.000 0.211 632 Q C -0.363 175.714 176.000 0.128 0.000 1.013 632 Q CA -0.956 54.907 55.803 0.100 0.000 0.993 632 Q CB 0.571 29.325 28.738 0.026 0.000 1.151 632 Q HN 0.432 nan 8.270 nan 0.000 0.544 633 K N 0.928 121.286 120.400 -0.069 0.000 2.530 633 K HA -0.068 4.166 4.320 -0.143 0.000 0.280 633 K C -1.001 175.521 176.600 -0.130 0.000 1.004 633 K CA 0.175 56.291 56.287 -0.286 0.000 1.071 633 K CB -0.045 32.311 32.500 -0.240 0.000 0.876 633 K HN 0.277 nan 8.250 nan 0.000 0.487 634 L N 4.147 125.274 121.223 -0.160 0.000 2.417 634 L HA 0.237 4.491 4.340 -0.143 0.000 0.268 634 L C -0.327 176.521 176.870 -0.036 0.000 1.158 634 L CA 0.224 55.012 54.840 -0.086 0.000 0.819 634 L CB 0.573 42.583 42.059 -0.081 0.000 1.112 634 L HN 0.799 nan 8.230 nan 0.000 0.458 635 H N 0.680 119.710 119.070 -0.065 0.000 2.609 635 H HA 0.624 5.095 4.556 -0.142 0.000 0.344 635 H C -0.736 174.677 175.328 0.141 0.000 1.040 635 H CA -0.405 55.655 56.048 0.020 0.000 1.216 635 H CB 1.203 30.976 29.762 0.019 0.000 1.529 635 H HN 0.714 nan 8.280 nan 0.000 0.519 636 T N 1.459 115.928 114.554 -0.142 0.000 2.907 636 T HA 0.600 4.864 4.350 -0.143 0.000 0.292 636 T C -0.725 173.932 174.700 -0.071 0.000 1.043 636 T CA -1.026 61.063 62.100 -0.018 0.000 1.003 636 T CB 1.757 70.583 68.868 -0.071 0.000 1.084 636 T HN 0.461 nan 8.240 nan 0.000 0.483 637 S N 1.087 116.728 115.700 -0.098 0.000 2.547 637 S HA 0.680 5.064 4.470 -0.143 0.000 0.281 637 S C -1.103 173.493 174.600 -0.006 0.000 1.118 637 S CA -0.885 57.270 58.200 -0.076 0.000 0.947 637 S CB 0.690 63.806 63.200 -0.140 0.000 1.053 637 S HN 0.742 nan 8.310 nan 0.000 0.482 638 I N 3.149 123.727 120.570 0.012 0.000 2.460 638 I HA 0.664 4.747 4.170 -0.143 0.000 0.298 638 I C -0.006 176.154 176.117 0.071 0.000 0.989 638 I CA -0.648 60.673 61.300 0.035 0.000 1.173 638 I CB 1.836 39.831 38.000 -0.008 0.000 1.338 638 I HN 0.779 nan 8.210 nan 0.000 0.456 639 A N 4.948 127.836 122.820 0.113 0.000 2.815 639 A HA 0.665 4.899 4.320 -0.143 0.000 0.318 639 A C 0.301 177.922 177.584 0.062 0.000 1.186 639 A CA 0.140 52.237 52.037 0.100 0.000 0.754 639 A CB 0.367 19.467 19.000 0.166 0.000 1.151 639 A HN 1.082 nan 8.150 nan 0.000 0.452 640 G N 2.857 111.674 108.800 0.028 0.000 2.543 640 G HA2 -0.367 3.507 3.960 -0.143 0.000 0.286 640 G HA3 -0.367 3.507 3.960 -0.143 0.000 0.286 640 G C 1.057 175.951 174.900 -0.010 0.000 1.153 640 G CA 0.773 45.879 45.100 0.010 0.000 0.968 640 G HN 1.547 nan 8.290 nan 0.000 0.544 641 R N 1.207 121.695 120.500 -0.019 0.000 2.317 641 R HA 0.181 4.435 4.340 -0.143 0.000 0.208 641 R C 0.198 176.451 176.300 -0.078 0.000 0.914 641 R CA 0.282 56.356 56.100 -0.044 0.000 1.060 641 R CB -0.201 30.078 30.300 -0.037 0.000 1.015 641 R HN 0.374 nan 8.270 nan 0.000 0.498 642 N N 1.873 120.526 118.700 -0.077 0.000 2.513 642 N HA 0.108 4.762 4.740 -0.143 0.000 0.268 642 N C -1.051 174.319 175.510 -0.232 0.000 1.180 642 N CA -0.158 52.777 53.050 -0.193 0.000 0.948 642 N CB 1.463 39.860 38.487 -0.151 0.000 1.083 642 N HN 0.103 nan 8.380 nan 0.000 0.455 643 L N 3.323 124.327 121.223 -0.366 0.000 2.381 643 L HA 0.439 4.693 4.340 -0.143 0.000 0.274 643 L C -1.666 174.923 176.870 -0.468 0.000 0.988 643 L CA -0.731 53.937 54.840 -0.287 0.000 0.824 643 L CB 0.802 42.755 42.059 -0.177 0.000 1.263 643 L HN 0.366 nan 8.230 nan 0.000 0.410 644 Y N 5.732 125.896 120.300 -0.225 0.000 2.331 644 Y HA 0.630 5.095 4.550 -0.143 0.000 0.338 644 Y C -0.135 175.649 175.900 -0.192 0.000 0.992 644 Y CA -0.507 57.406 58.100 -0.312 0.000 1.121 644 Y CB 1.357 39.318 38.460 -0.831 0.000 1.184 644 Y HN 0.394 nan 8.280 nan 0.000 0.469 645 I N 4.195 124.867 120.570 0.169 0.000 2.410 645 I HA 0.403 4.487 4.170 -0.143 0.000 0.286 645 I C -0.343 175.967 176.117 0.321 0.000 1.009 645 I CA -0.806 60.591 61.300 0.162 0.000 1.111 645 I CB 1.696 39.749 38.000 0.089 0.000 1.262 645 I HN 0.475 nan 8.210 nan 0.000 0.443 646 R N 6.295 126.973 120.500 0.296 0.000 2.215 646 R HA 0.464 4.718 4.340 -0.143 0.000 0.337 646 R C -1.380 174.967 176.300 0.078 0.000 1.010 646 R CA -0.471 55.804 56.100 0.291 0.000 0.871 646 R CB 0.518 30.959 30.300 0.234 0.000 1.134 646 R HN 0.329 nan 8.270 nan 0.000 0.477 647 F N 2.349 122.381 119.950 0.136 0.000 2.394 647 F HA 0.295 4.736 4.527 -0.144 0.000 0.340 647 F C 0.504 176.306 175.800 0.003 0.000 1.105 647 F CA -0.052 57.967 58.000 0.032 0.000 1.124 647 F CB 1.516 40.563 39.000 0.078 0.000 1.145 647 F HN 0.405 nan 8.300 nan 0.000 0.505 648 Q N 2.128 121.962 119.800 0.056 0.000 2.315 648 Q HA 0.622 4.876 4.340 -0.143 0.000 0.273 648 Q C -1.423 174.578 176.000 0.002 0.000 1.053 648 Q CA -0.535 55.297 55.803 0.049 0.000 0.817 648 Q CB 2.167 30.920 28.738 0.025 0.000 1.326 648 Q HN 0.728 nan 8.270 nan 0.000 0.423 649 S N 2.502 118.253 115.700 0.085 0.000 2.552 649 S HA 0.517 4.901 4.470 -0.143 0.000 0.272 649 S C -1.260 173.419 174.600 0.132 0.000 1.150 649 S CA -0.741 57.534 58.200 0.124 0.000 0.849 649 S CB 1.338 64.698 63.200 0.267 0.000 1.113 649 S HN 0.715 nan 8.310 nan 0.000 0.458 650 R N 0.946 121.513 120.500 0.112 0.000 2.738 650 R HA 0.454 4.708 4.340 -0.143 0.000 0.275 650 R C 0.184 176.545 176.300 0.102 0.000 1.121 650 R CA 0.473 56.617 56.100 0.074 0.000 1.207 650 R CB 0.489 30.816 30.300 0.045 0.000 1.141 650 R HN 0.828 nan 8.270 nan 0.000 0.571 651 S N -1.315 114.391 115.700 0.010 0.000 2.745 651 S HA 0.234 4.618 4.470 -0.143 0.000 0.232 651 S C 0.551 174.983 174.600 -0.280 0.000 0.804 651 S CA -0.222 57.980 58.200 0.004 0.000 1.071 651 S CB 0.480 63.707 63.200 0.045 0.000 1.480 651 S HN 1.109 nan 8.310 nan 0.000 0.467 652 G N 2.954 111.361 108.800 -0.654 0.000 2.596 652 G HA2 -0.330 3.544 3.960 -0.143 0.000 0.295 652 G HA3 -0.330 3.544 3.960 -0.143 0.000 0.295 652 G C 0.161 174.785 174.900 -0.460 0.000 1.240 652 G CA 0.853 45.314 45.100 -1.066 0.000 0.985 652 G HN 0.488 nan 8.290 nan 0.000 0.555 653 D N 1.769 121.950 120.400 -0.366 0.000 2.339 653 D HA 0.395 4.949 4.640 -0.143 0.000 0.217 653 D C 1.444 177.665 176.300 -0.132 0.000 1.050 653 D CA 0.820 54.706 54.000 -0.190 0.000 0.856 653 D CB 0.151 40.869 40.800 -0.138 0.000 0.922 653 D HN 0.743 nan 8.370 nan 0.000 0.518 654 A N 1.006 123.750 122.820 -0.127 0.000 2.332 654 A HA 0.177 4.411 4.320 -0.143 0.000 0.258 654 A C 1.332 178.882 177.584 -0.056 0.000 1.087 654 A CA -0.356 51.641 52.037 -0.067 0.000 0.802 654 A CB 0.928 19.912 19.000 -0.027 0.000 1.042 654 A HN -0.010 nan 8.150 nan 0.000 0.489 655 M N 1.104 120.679 119.600 -0.041 0.000 2.117 655 M HA -0.014 4.380 4.480 -0.143 0.000 0.262 655 M C 1.331 177.634 176.300 0.005 0.000 1.065 655 M CA 2.501 57.785 55.300 -0.027 0.000 1.114 655 M CB -0.714 31.868 32.600 -0.030 0.000 1.361 655 M HN 1.668 nan 8.290 nan 0.000 0.408 656 G N -0.629 108.179 108.800 0.015 0.000 2.144 656 G HA2 -0.215 3.659 3.960 -0.143 0.000 0.218 656 G HA3 -0.215 3.659 3.960 -0.143 0.000 0.218 656 G C 0.725 175.658 174.900 0.055 0.000 0.988 656 G CA 0.560 45.684 45.100 0.040 0.000 0.659 656 G HN 0.391 nan 8.290 nan 0.000 0.522 657 M N 0.505 120.132 119.600 0.045 0.000 2.086 657 M HA -0.046 4.348 4.480 -0.143 0.000 0.261 657 M C 2.362 178.686 176.300 0.040 0.000 1.067 657 M CA 1.693 57.025 55.300 0.052 0.000 1.116 657 M CB -1.133 31.494 32.600 0.046 0.000 1.348 657 M HN 0.322 nan 8.290 nan 0.000 0.407 658 N N 0.249 118.964 118.700 0.026 0.000 2.120 658 N HA -0.146 4.507 4.740 -0.143 0.000 0.188 658 N C 1.776 177.283 175.510 -0.005 0.000 1.024 658 N CA 1.168 54.224 53.050 0.010 0.000 0.852 658 N CB -0.325 38.167 38.487 0.009 0.000 1.003 658 N HN 0.354 nan 8.380 nan 0.000 0.424 659 M N 1.001 120.606 119.600 0.008 0.000 2.086 659 M HA -0.096 4.298 4.480 -0.143 0.000 0.261 659 M C 1.745 178.012 176.300 -0.055 0.000 1.067 659 M CA 1.217 56.510 55.300 -0.012 0.000 1.116 659 M CB -0.288 32.339 32.600 0.045 0.000 1.348 659 M HN -0.031 nan 8.290 nan 0.000 0.407 660 I N 0.059 120.651 120.570 0.037 0.000 2.264 660 I HA -0.243 3.841 4.170 -0.143 0.000 0.248 660 I C 2.410 178.539 176.117 0.019 0.000 1.111 660 I CA 1.185 62.559 61.300 0.124 0.000 1.382 660 I CB -1.392 36.737 38.000 0.215 0.000 1.060 660 I HN 0.308 nan 8.210 nan 0.000 0.418 661 S N 0.217 115.911 115.700 -0.010 0.000 2.368 661 S HA -0.170 4.214 4.470 -0.143 0.000 0.224 661 S C 2.028 176.562 174.600 -0.110 0.000 1.029 661 S CA 1.123 59.300 58.200 -0.038 0.000 0.988 661 S CB -0.015 63.179 63.200 -0.010 0.000 0.838 661 S HN 0.367 nan 8.310 nan 0.000 0.462 662 K N 0.756 121.075 120.400 -0.134 0.000 2.002 662 K HA -0.101 4.133 4.320 -0.143 0.000 0.209 662 K C 2.236 178.670 176.600 -0.277 0.000 1.048 662 K CA 1.401 57.589 56.287 -0.165 0.000 0.930 662 K CB -0.655 31.760 32.500 -0.141 0.000 0.714 662 K HN 0.376 nan 8.250 nan 0.000 0.438 663 G N -0.219 108.281 108.800 -0.500 0.000 2.450 663 G HA2 -0.240 3.634 3.960 -0.143 0.000 0.220 663 G HA3 -0.240 3.634 3.960 -0.143 0.000 0.220 663 G C 1.410 175.970 174.900 -0.566 0.000 1.130 663 G CA 1.447 45.977 45.100 -0.950 0.000 0.760 663 G HN 0.343 nan 8.290 nan 0.000 0.557 664 T N 0.667 115.014 114.554 -0.345 0.000 2.777 664 T HA -0.029 4.234 4.350 -0.143 0.000 0.266 664 T C 2.218 176.733 174.700 -0.308 0.000 1.040 664 T CA 1.328 63.175 62.100 -0.422 0.000 1.141 664 T CB -0.104 68.543 68.868 -0.369 0.000 0.868 664 T HN 0.440 nan 8.240 nan 0.000 0.444 665 E N 0.713 120.804 120.200 -0.182 0.000 2.107 665 E HA -0.098 4.165 4.350 -0.143 0.000 0.191 665 E C 2.210 178.773 176.600 -0.062 0.000 0.982 665 E CA 0.829 57.170 56.400 -0.098 0.000 0.809 665 E CB -0.072 29.584 29.700 -0.074 0.000 0.756 665 E HN 0.219 nan 8.360 nan 0.000 0.459 666 K N 1.437 121.789 120.400 -0.080 0.000 2.148 666 K HA -0.042 4.192 4.320 -0.143 0.000 0.204 666 K C 1.841 178.465 176.600 0.039 0.000 1.050 666 K CA 1.192 57.461 56.287 -0.031 0.000 0.942 666 K CB -0.193 32.269 32.500 -0.063 0.000 0.724 666 K HN 0.065 nan 8.250 nan 0.000 0.446 667 A N 0.486 123.339 122.820 0.056 0.000 1.929 667 A HA -0.019 4.215 4.320 -0.143 0.000 0.216 667 A C 2.111 179.827 177.584 0.219 0.000 1.176 667 A CA 1.202 53.354 52.037 0.193 0.000 0.628 667 A CB -0.534 18.666 19.000 0.333 0.000 0.816 667 A HN 0.300 nan 8.150 nan 0.000 0.444 668 L N -0.814 120.488 121.223 0.132 0.000 2.093 668 L HA -0.120 4.134 4.340 -0.143 0.000 0.208 668 L C 2.888 179.865 176.870 0.179 0.000 1.085 668 L CA 1.359 56.304 54.840 0.176 0.000 0.755 668 L CB -0.434 41.687 42.059 0.103 0.000 0.904 668 L HN 0.504 nan 8.230 nan 0.000 0.435 669 S N 0.255 116.024 115.700 0.116 0.000 2.370 669 S HA -0.246 4.138 4.470 -0.143 0.000 0.226 669 S C 2.058 176.756 174.600 0.163 0.000 1.033 669 S CA 1.802 60.062 58.200 0.100 0.000 1.011 669 S CB -0.037 63.185 63.200 0.036 0.000 0.852 669 S HN 0.219 nan 8.310 nan 0.000 0.457 670 K N 0.977 121.486 120.400 0.182 0.000 2.097 670 K HA 0.049 4.283 4.320 -0.143 0.000 0.205 670 K C 1.929 178.719 176.600 0.317 0.000 1.050 670 K CA 1.221 57.650 56.287 0.237 0.000 0.938 670 K CB -0.869 31.776 32.500 0.243 0.000 0.718 670 K HN 0.389 nan 8.250 nan 0.000 0.442 671 L N 0.611 122.020 121.223 0.310 0.000 2.131 671 L HA -0.128 4.126 4.340 -0.143 0.000 0.210 671 L C 2.258 179.298 176.870 0.283 0.000 1.092 671 L CA 1.846 56.871 54.840 0.308 0.000 0.759 671 L CB -0.711 41.540 42.059 0.319 0.000 0.903 671 L HN 0.451 nan 8.230 nan 0.000 0.435 672 H N -0.083 119.085 119.070 0.164 0.000 2.423 672 H HA -0.122 4.348 4.556 -0.144 0.000 0.297 672 H C 1.849 177.203 175.328 0.044 0.000 1.075 672 H CA 1.764 57.877 56.048 0.109 0.000 1.342 672 H CB 0.359 30.164 29.762 0.072 0.000 1.395 672 H HN 0.543 nan 8.280 nan 0.000 0.530 673 E N -0.517 119.783 120.200 0.167 0.000 2.153 673 E HA -0.183 4.081 4.350 -0.143 0.000 0.194 673 E C 1.683 178.119 176.600 -0.274 0.000 0.988 673 E CA 1.035 57.421 56.400 -0.023 0.000 0.811 673 E CB -0.050 29.623 29.700 -0.045 0.000 0.746 673 E HN 0.537 nan 8.360 nan 0.000 0.466 674 Y N -1.095 118.999 120.300 -0.343 0.000 2.420 674 Y HA 0.024 4.488 4.550 -0.143 0.000 0.292 674 Y C 0.401 175.623 175.900 -1.130 0.000 1.119 674 Y CA 0.545 58.160 58.100 -0.808 0.000 1.229 674 Y CB 0.455 38.161 38.460 -1.257 0.000 1.026 674 Y HN -0.094 nan 8.280 nan 0.000 0.554 675 F N 0.228 120.057 119.950 -0.201 0.000 2.769 675 F HA 0.336 4.777 4.527 -0.143 0.000 0.358 675 F C -1.993 173.571 175.800 -0.393 0.000 1.285 675 F CA -2.294 55.558 58.000 -0.246 0.000 1.199 675 F CB 1.110 39.977 39.000 -0.221 0.000 1.558 675 F HN -0.193 nan 8.300 nan 0.000 0.583 676 P HA -0.166 nan 4.420 nan 0.000 0.220 676 P C 0.701 177.782 177.300 -0.364 0.000 1.148 676 P CA 1.458 64.295 63.100 -0.439 0.000 0.803 676 P CB 0.314 31.935 31.700 -0.131 0.000 0.782 677 E N -0.825 119.277 120.200 -0.164 0.000 2.482 677 E HA 0.012 4.276 4.350 -0.143 0.000 0.196 677 E C 1.108 177.668 176.600 -0.068 0.000 1.047 677 E CA -0.163 56.194 56.400 -0.072 0.000 0.869 677 E CB -0.303 29.381 29.700 -0.027 0.000 0.836 677 E HN 0.320 nan 8.360 nan 0.000 0.520 678 M N 2.320 121.840 119.600 -0.134 0.000 2.238 678 M HA -0.042 4.352 4.480 -0.143 0.000 0.350 678 M C -0.127 176.200 176.300 0.046 0.000 1.321 678 M CA 0.421 55.685 55.300 -0.061 0.000 1.097 678 M CB 0.596 33.162 32.600 -0.058 0.000 1.713 678 M HN -0.120 nan 8.290 nan 0.000 0.455 679 Q N 5.517 125.342 119.800 0.041 0.000 2.290 679 Q HA 0.396 4.650 4.340 -0.143 0.000 0.259 679 Q C -1.419 174.612 176.000 0.052 0.000 0.941 679 Q CA -0.558 55.285 55.803 0.066 0.000 0.912 679 Q CB 1.006 29.763 28.738 0.030 0.000 1.244 679 Q HN 0.813 nan 8.270 nan 0.000 0.441 680 I N 5.700 126.314 120.570 0.073 0.000 2.294 680 I HA -0.023 4.061 4.170 -0.143 0.000 0.295 680 I C 0.874 177.008 176.117 0.028 0.000 1.098 680 I CA -0.200 61.130 61.300 0.051 0.000 1.277 680 I CB 0.678 38.715 38.000 0.063 0.000 1.434 680 I HN 0.715 nan 8.210 nan 0.000 0.498 681 L N 6.849 128.078 121.223 0.009 0.000 2.044 681 L HA 0.270 4.524 4.340 -0.143 0.000 0.205 681 L C 0.854 177.737 176.870 0.022 0.000 1.075 681 L CA 1.292 56.136 54.840 0.007 0.000 0.747 681 L CB 0.029 42.080 42.059 -0.014 0.000 0.903 681 L HN 0.687 nan 8.230 nan 0.000 0.435 682 A N -2.868 119.970 122.820 0.030 0.000 2.566 682 A HA 0.477 4.711 4.320 -0.143 0.000 0.297 682 A C 0.403 178.025 177.584 0.063 0.000 1.059 682 A CA -0.188 51.878 52.037 0.047 0.000 0.691 682 A CB 0.696 19.732 19.000 0.060 0.000 1.282 682 A HN -0.153 nan 8.150 nan 0.000 0.401 683 V N 0.781 120.730 119.914 0.059 0.000 2.667 683 V HA -0.000 4.034 4.120 -0.143 0.000 0.252 683 V C 1.313 177.467 176.094 0.100 0.000 1.065 683 V CA 2.253 64.591 62.300 0.063 0.000 1.083 683 V CB 0.120 31.963 31.823 0.033 0.000 0.692 683 V HN 0.842 nan 8.190 nan 0.000 0.468 684 S N 0.189 115.952 115.700 0.106 0.000 2.530 684 S HA 0.580 4.963 4.470 -0.143 0.000 0.322 684 S C 0.618 175.314 174.600 0.160 0.000 1.085 684 S CA -0.108 58.177 58.200 0.142 0.000 1.096 684 S CB 1.278 64.549 63.200 0.118 0.000 0.988 684 S HN 0.382 nan 8.310 nan 0.000 0.466 685 G N 3.186 112.123 108.800 0.229 0.000 3.609 685 G HA2 0.201 4.075 3.960 -0.143 0.000 0.280 685 G HA3 0.201 4.075 3.960 -0.143 0.000 0.280 685 G C 0.402 175.486 174.900 0.308 0.000 1.155 685 G CA -0.598 44.676 45.100 0.290 0.000 0.876 685 G HN 0.821 nan 8.290 nan 0.000 0.535 686 N N -1.472 117.363 118.700 0.225 0.000 2.753 686 N HA -0.237 4.417 4.740 -0.143 0.000 0.251 686 N C 0.434 176.067 175.510 0.205 0.000 1.097 686 N CA 0.810 53.963 53.050 0.171 0.000 0.786 686 N CB -1.527 37.031 38.487 0.119 0.000 1.137 686 N HN 0.526 nan 8.380 nan 0.000 0.566 687 Y N -0.073 120.296 120.300 0.114 0.000 2.466 687 Y HA 0.174 4.639 4.550 -0.141 0.000 0.272 687 Y C 1.808 177.768 175.900 0.099 0.000 1.169 687 Y CA 0.104 58.258 58.100 0.090 0.000 1.285 687 Y CB -0.024 38.546 38.460 0.184 0.000 1.078 687 Y HN 0.374 nan 8.280 nan 0.000 0.523 688 C N -0.789 118.584 119.300 0.122 0.000 2.442 688 C HA -0.101 4.273 4.460 -0.143 0.000 0.279 688 C C 1.221 176.194 174.990 -0.029 0.000 1.237 688 C CA 1.171 60.228 59.018 0.065 0.000 1.722 688 C CB -1.299 26.503 27.740 0.103 0.000 2.056 688 C HN 0.325 nan 8.230 nan 0.000 0.469 689 T N 0.951 115.490 114.554 -0.026 0.000 2.795 689 T HA 0.372 4.636 4.350 -0.143 0.000 0.282 689 T C -0.946 173.775 174.700 0.036 0.000 0.980 689 T CA 0.122 62.234 62.100 0.020 0.000 1.012 689 T CB 1.285 70.157 68.868 0.006 0.000 0.936 689 T HN 0.309 nan 8.240 nan 0.000 0.457 690 D N 2.270 122.702 120.400 0.053 0.000 2.329 690 D HA 0.307 4.861 4.640 -0.143 0.000 0.232 690 D C 0.119 176.447 176.300 0.047 0.000 1.088 690 D CA -0.483 53.550 54.000 0.054 0.000 0.835 690 D CB 0.392 41.231 40.800 0.064 0.000 1.078 690 D HN 0.504 nan 8.370 nan 0.000 0.495 691 K N 0.786 121.212 120.400 0.042 0.000 3.209 691 K HA -0.234 4.000 4.320 -0.143 0.000 0.289 691 K C -0.498 176.116 176.600 0.024 0.000 1.191 691 K CA 0.771 57.079 56.287 0.035 0.000 0.851 691 K CB -0.996 31.528 32.500 0.039 0.000 1.242 691 K HN 0.310 nan 8.250 nan 0.000 0.480 692 K N 0.283 120.696 120.400 0.022 0.000 2.385 692 K HA 0.382 4.616 4.320 -0.143 0.000 0.248 692 K C -2.677 173.925 176.600 0.003 0.000 0.955 692 K CA -2.154 54.140 56.287 0.012 0.000 0.816 692 K CB 1.218 33.729 32.500 0.018 0.000 1.250 692 K HN -0.220 nan 8.250 nan 0.000 0.434 693 P HA 0.224 nan 4.420 nan 0.000 0.267 693 P C -1.388 175.903 177.300 -0.016 0.000 1.209 693 P CA -0.286 62.799 63.100 -0.025 0.000 0.763 693 P CB 0.938 32.610 31.700 -0.047 0.000 0.816 694 A N 2.638 125.454 122.820 -0.007 0.000 2.517 694 A HA 0.570 4.803 4.320 -0.143 0.000 0.297 694 A C 0.845 178.446 177.584 0.028 0.000 1.050 694 A CA -0.159 51.879 52.037 0.001 0.000 0.694 694 A CB 1.241 20.238 19.000 -0.004 0.000 1.277 694 A HN 0.383 nan 8.150 nan 0.000 0.400 695 A N 1.738 124.578 122.820 0.033 0.000 2.015 695 A HA -0.014 4.220 4.320 -0.143 0.000 0.219 695 A C 1.760 179.405 177.584 0.101 0.000 1.163 695 A CA 1.693 53.788 52.037 0.096 0.000 0.646 695 A CB -0.572 18.476 19.000 0.079 0.000 0.806 695 A HN 1.270 nan 8.150 nan 0.000 0.448 696 I N -0.138 120.432 120.570 -0.001 0.000 2.286 696 I HA -0.279 3.805 4.170 -0.143 0.000 0.248 696 I C 1.828 177.895 176.117 -0.083 0.000 1.115 696 I CA 1.577 62.817 61.300 -0.101 0.000 1.392 696 I CB -0.152 37.696 38.000 -0.254 0.000 1.065 696 I HN 0.277 nan 8.210 nan 0.000 0.418 697 N N 0.444 119.136 118.700 -0.013 0.000 2.142 697 N HA -0.247 4.407 4.740 -0.143 0.000 0.186 697 N C 1.490 177.059 175.510 0.098 0.000 1.023 697 N CA 1.450 54.513 53.050 0.022 0.000 0.852 697 N CB -0.646 37.871 38.487 0.050 0.000 0.998 697 N HN 0.615 nan 8.380 nan 0.000 0.424 698 W N 1.307 122.579 121.300 -0.048 0.000 2.363 698 W HA -0.063 4.500 4.660 -0.161 0.000 0.296 698 W C 1.325 177.823 176.519 -0.034 0.000 1.212 698 W CA 0.842 58.173 57.345 -0.023 0.000 1.260 698 W CB -0.013 29.449 29.460 0.003 0.000 1.131 698 W HN 0.007 nan 8.180 nan 0.000 0.530 699 I N -0.229 120.323 120.570 -0.029 0.000 2.927 699 I HA -0.119 3.965 4.170 -0.143 0.000 0.268 699 I C 2.175 178.194 176.117 -0.163 0.000 1.153 699 I CA 0.751 61.969 61.300 -0.137 0.000 1.459 699 I CB -0.283 37.704 38.000 -0.022 0.000 1.149 699 I HN -0.233 nan 8.210 nan 0.000 0.443 700 E N 0.856 120.963 120.200 -0.155 0.000 2.364 700 E HA 0.212 4.476 4.350 -0.143 0.000 0.196 700 E C 0.864 177.379 176.600 -0.141 0.000 0.990 700 E CA 0.584 56.880 56.400 -0.174 0.000 0.886 700 E CB 0.648 30.190 29.700 -0.264 0.000 0.866 700 E HN 0.389 nan 8.360 nan 0.000 0.493 701 G N 1.778 110.506 108.800 -0.120 0.000 2.746 701 G HA2 -0.231 3.643 3.960 -0.143 0.000 0.685 701 G HA3 -0.231 3.643 3.960 -0.143 0.000 0.685 701 G C -0.511 174.354 174.900 -0.059 0.000 1.350 701 G CA -0.119 44.930 45.100 -0.086 0.000 0.837 701 G HN 0.191 nan 8.290 nan 0.000 0.564 702 R N 0.244 120.728 120.500 -0.027 0.000 2.563 702 R HA 0.572 4.826 4.340 -0.143 0.000 0.262 702 R C 0.967 177.274 176.300 0.011 0.000 1.128 702 R CA 0.786 56.882 56.100 -0.006 0.000 0.969 702 R CB 0.928 31.230 30.300 0.004 0.000 1.251 702 R HN 2.834 nan 8.270 nan 0.000 0.442 703 G N 3.302 112.112 108.800 0.016 0.000 2.561 703 G HA2 -0.349 3.525 3.960 -0.143 0.000 0.289 703 G HA3 -0.349 3.525 3.960 -0.143 0.000 0.289 703 G C -0.970 173.931 174.900 0.002 0.000 1.169 703 G CA 0.396 45.506 45.100 0.016 0.000 0.980 703 G HN 0.500 nan 8.290 nan 0.000 0.550 704 K N 0.894 121.296 120.400 0.004 0.000 2.183 704 K HA 0.648 4.882 4.320 -0.143 0.000 0.274 704 K C -0.340 176.252 176.600 -0.013 0.000 1.009 704 K CA 0.007 56.289 56.287 -0.008 0.000 0.888 704 K CB 1.695 34.189 32.500 -0.009 0.000 1.078 704 K HN 0.449 nan 8.250 nan 0.000 0.459 705 S N 1.690 117.372 115.700 -0.030 0.000 2.442 705 S HA 0.548 4.932 4.470 -0.143 0.000 0.297 705 S C -0.779 173.796 174.600 -0.042 0.000 1.131 705 S CA -0.854 57.318 58.200 -0.047 0.000 1.092 705 S CB 0.974 64.130 63.200 -0.072 0.000 0.998 705 S HN 0.257 nan 8.310 nan 0.000 0.478 706 V N 3.135 123.025 119.914 -0.039 0.000 2.841 706 V HA 0.619 4.653 4.120 -0.143 0.000 0.310 706 V C -0.660 175.415 176.094 -0.031 0.000 1.090 706 V CA -0.772 61.510 62.300 -0.031 0.000 0.930 706 V CB 2.068 33.877 31.823 -0.022 0.000 1.014 706 V HN 0.598 nan 8.190 nan 0.000 0.425 707 V N 3.659 123.558 119.914 -0.025 0.000 2.604 707 V HA 0.740 4.774 4.120 -0.143 0.000 0.305 707 V C -0.775 175.312 176.094 -0.011 0.000 1.043 707 V CA -0.198 62.092 62.300 -0.017 0.000 0.888 707 V CB 1.722 33.538 31.823 -0.011 0.000 0.995 707 V HN 1.128 nan 8.190 nan 0.000 0.429 708 C N 6.214 125.505 119.300 -0.016 0.000 2.634 708 C HA 0.937 5.311 4.460 -0.143 0.000 0.313 708 C C -0.670 174.291 174.990 -0.048 0.000 1.198 708 C CA -0.143 58.861 59.018 -0.023 0.000 1.605 708 C CB 1.375 29.098 27.740 -0.029 0.000 2.196 708 C HN 1.084 nan 8.230 nan 0.000 0.486 709 E N 3.125 123.292 120.200 -0.055 0.000 2.433 709 E HA 0.839 5.103 4.350 -0.143 0.000 0.278 709 E C -1.307 175.226 176.600 -0.112 0.000 0.976 709 E CA -0.802 55.516 56.400 -0.136 0.000 0.793 709 E CB 1.912 31.579 29.700 -0.054 0.000 1.311 709 E HN 1.080 nan 8.360 nan 0.000 0.460 710 A N 0.523 123.224 122.820 -0.198 0.000 2.601 710 A HA 0.582 4.816 4.320 -0.143 0.000 0.291 710 A C -1.709 175.821 177.584 -0.089 0.000 1.075 710 A CA -0.689 51.294 52.037 -0.090 0.000 0.671 710 A CB 1.776 20.739 19.000 -0.062 0.000 1.277 710 A HN 0.381 nan 8.150 nan 0.000 0.417 711 V N 2.017 121.939 119.914 0.012 0.000 2.483 711 V HA 0.441 4.475 4.120 -0.143 0.000 0.297 711 V C -0.914 175.199 176.094 0.032 0.000 1.027 711 V CA -0.466 61.868 62.300 0.057 0.000 0.855 711 V CB 1.466 33.359 31.823 0.117 0.000 0.995 711 V HN 0.641 nan 8.190 nan 0.000 0.424 712 I N 6.371 126.956 120.570 0.025 0.000 2.307 712 I HA 0.403 4.487 4.170 -0.143 0.000 0.289 712 I C -2.324 173.808 176.117 0.026 0.000 1.021 712 I CA -2.962 58.349 61.300 0.018 0.000 1.224 712 I CB 1.125 39.130 38.000 0.009 0.000 1.376 712 I HN 0.335 nan 8.210 nan 0.000 0.470 713 P HA 0.002 nan 4.420 nan 0.000 0.266 713 P C 0.771 178.083 177.300 0.020 0.000 1.186 713 P CA 0.173 63.287 63.100 0.022 0.000 0.767 713 P CB 0.813 32.524 31.700 0.018 0.000 0.820 714 A N 4.045 126.877 122.820 0.020 0.000 1.940 714 A HA -0.256 3.978 4.320 -0.143 0.000 0.219 714 A C 2.086 179.679 177.584 0.014 0.000 1.176 714 A CA 1.995 54.042 52.037 0.018 0.000 0.631 714 A CB -1.067 17.943 19.000 0.017 0.000 0.814 714 A HN 0.597 nan 8.150 nan 0.000 0.446 715 K N -0.395 120.013 120.400 0.013 0.000 2.097 715 K HA -0.074 4.160 4.320 -0.143 0.000 0.206 715 K C 1.651 178.258 176.600 0.011 0.000 1.049 715 K CA 1.511 57.805 56.287 0.011 0.000 0.933 715 K CB -0.204 32.302 32.500 0.010 0.000 0.717 715 K HN 0.237 nan 8.250 nan 0.000 0.442 716 V N 0.572 120.493 119.914 0.012 0.000 2.548 716 V HA -0.176 3.858 4.120 -0.143 0.000 0.249 716 V C 2.183 178.283 176.094 0.011 0.000 1.055 716 V CA 1.204 63.510 62.300 0.011 0.000 1.065 716 V CB 0.094 31.924 31.823 0.012 0.000 0.681 716 V HN 0.156 nan 8.190 nan 0.000 0.462 717 V N 0.105 120.026 119.914 0.013 0.000 2.358 717 V HA -0.219 3.815 4.120 -0.143 0.000 0.246 717 V C 2.557 178.658 176.094 0.011 0.000 1.047 717 V CA 1.949 64.256 62.300 0.013 0.000 1.035 717 V CB -0.732 31.100 31.823 0.015 0.000 0.658 717 V HN 0.475 nan 8.190 nan 0.000 0.452 718 R N -0.221 120.285 120.500 0.011 0.000 2.075 718 R HA -0.105 4.149 4.340 -0.143 0.000 0.232 718 R C 2.281 178.586 176.300 0.008 0.000 1.126 718 R CA 1.560 57.666 56.100 0.010 0.000 0.963 718 R CB -0.159 30.146 30.300 0.009 0.000 0.858 718 R HN 0.602 nan 8.270 nan 0.000 0.435 719 E N -0.276 119.929 120.200 0.008 0.000 2.057 719 E HA -0.045 4.219 4.350 -0.143 0.000 0.190 719 E C 2.041 178.645 176.600 0.007 0.000 0.969 719 E CA 0.749 57.153 56.400 0.007 0.000 0.812 719 E CB 0.223 29.927 29.700 0.007 0.000 0.777 719 E HN 0.009 nan 8.360 nan 0.000 0.455 720 V N 1.399 121.318 119.914 0.008 0.000 2.323 720 V HA -0.175 3.859 4.120 -0.143 0.000 0.244 720 V C 2.087 178.186 176.094 0.009 0.000 1.041 720 V CA 1.425 63.730 62.300 0.008 0.000 1.025 720 V CB -0.220 31.609 31.823 0.009 0.000 0.656 720 V HN 0.227 nan 8.190 nan 0.000 0.451 721 L N -0.800 120.429 121.223 0.009 0.000 2.554 721 L HA 0.208 4.461 4.340 -0.143 0.000 0.225 721 L C 0.747 177.622 176.870 0.010 0.000 1.104 721 L CA 0.012 54.858 54.840 0.010 0.000 0.866 721 L CB 0.029 42.095 42.059 0.011 0.000 1.047 721 L HN 0.195 nan 8.230 nan 0.000 0.468 722 K N 0.616 121.021 120.400 0.009 0.000 3.117 722 K HA -0.169 4.065 4.320 -0.143 0.000 0.269 722 K C 0.104 176.710 176.600 0.010 0.000 1.098 722 K CA 1.010 57.303 56.287 0.009 0.000 0.785 722 K CB -2.351 30.154 32.500 0.008 0.000 1.242 722 K HN 0.464 nan 8.250 nan 0.000 0.491 723 T N -1.715 112.845 114.554 0.010 0.000 2.626 723 T HA 0.609 4.873 4.350 -0.143 0.000 0.299 723 T C -1.124 173.583 174.700 0.011 0.000 1.181 723 T CA 0.351 62.458 62.100 0.011 0.000 1.053 723 T CB 1.780 70.655 68.868 0.011 0.000 1.566 723 T HN 0.292 nan 8.240 nan 0.000 0.486 724 T N -1.376 113.185 114.554 0.012 0.000 2.916 724 T HA 0.489 4.753 4.350 -0.143 0.000 0.292 724 T C 1.123 175.833 174.700 0.016 0.000 1.064 724 T CA -0.056 62.052 62.100 0.014 0.000 1.011 724 T CB 1.062 69.938 68.868 0.012 0.000 1.152 724 T HN 0.463 nan 8.240 nan 0.000 0.510 725 T N 0.490 115.056 114.554 0.019 0.000 2.720 725 T HA -0.128 4.136 4.350 -0.143 0.000 0.268 725 T C 1.636 176.351 174.700 0.024 0.000 1.037 725 T CA 2.023 64.138 62.100 0.024 0.000 1.144 725 T CB -0.433 68.452 68.868 0.028 0.000 0.864 725 T HN 0.849 nan 8.240 nan 0.000 0.444 726 E N 0.630 120.842 120.200 0.020 0.000 2.106 726 E HA -0.085 4.179 4.350 -0.143 0.000 0.192 726 E C 2.297 178.907 176.600 0.017 0.000 0.984 726 E CA 0.956 57.367 56.400 0.018 0.000 0.806 726 E CB -0.181 29.528 29.700 0.014 0.000 0.750 726 E HN 0.485 nan 8.360 nan 0.000 0.458 727 A N 0.743 123.572 122.820 0.015 0.000 1.968 727 A HA -0.099 4.134 4.320 -0.143 0.000 0.217 727 A C 2.148 179.740 177.584 0.014 0.000 1.169 727 A CA 0.994 53.038 52.037 0.012 0.000 0.638 727 A CB -0.258 18.748 19.000 0.010 0.000 0.812 727 A HN 0.263 nan 8.150 nan 0.000 0.446 728 M N -0.487 119.123 119.600 0.017 0.000 2.099 728 M HA -0.033 4.361 4.480 -0.143 0.000 0.262 728 M C 2.169 178.483 176.300 0.023 0.000 1.067 728 M CA 1.337 56.648 55.300 0.019 0.000 1.124 728 M CB -1.042 31.570 32.600 0.020 0.000 1.353 728 M HN 0.409 nan 8.290 nan 0.000 0.410 729 I N -0.038 120.549 120.570 0.028 0.000 2.208 729 I HA -0.312 3.772 4.170 -0.143 0.000 0.245 729 I C 2.481 178.614 176.117 0.027 0.000 1.097 729 I CA 1.413 62.732 61.300 0.032 0.000 1.363 729 I CB -0.399 37.621 38.000 0.035 0.000 1.051 729 I HN 0.403 nan 8.210 nan 0.000 0.413 730 E N 0.552 120.765 120.200 0.021 0.000 2.051 730 E HA -0.183 4.081 4.350 -0.143 0.000 0.192 730 E C 2.293 178.903 176.600 0.017 0.000 0.991 730 E CA 1.456 57.866 56.400 0.017 0.000 0.799 730 E CB 0.174 29.882 29.700 0.013 0.000 0.748 730 E HN 0.273 nan 8.360 nan 0.000 0.449 731 V N 1.180 121.103 119.914 0.015 0.000 2.427 731 V HA -0.226 3.807 4.120 -0.143 0.000 0.248 731 V C 2.143 178.249 176.094 0.020 0.000 1.051 731 V CA 1.994 64.301 62.300 0.013 0.000 1.048 731 V CB -0.756 31.072 31.823 0.007 0.000 0.666 731 V HN 0.321 nan 8.190 nan 0.000 0.456 732 N N 0.193 118.909 118.700 0.026 0.000 2.142 732 N HA -0.096 4.558 4.740 -0.143 0.000 0.186 732 N C 1.706 177.243 175.510 0.044 0.000 1.023 732 N CA 1.362 54.434 53.050 0.037 0.000 0.852 732 N CB -0.182 38.329 38.487 0.040 0.000 0.998 732 N HN 0.439 nan 8.380 nan 0.000 0.424 733 I N 0.402 120.995 120.570 0.039 0.000 2.179 733 I HA -0.238 3.846 4.170 -0.143 0.000 0.242 733 I C 1.405 177.546 176.117 0.040 0.000 1.088 733 I CA 0.995 62.319 61.300 0.039 0.000 1.357 733 I CB -0.241 37.777 38.000 0.030 0.000 1.051 733 I HN 0.295 nan 8.210 nan 0.000 0.409 734 N N 0.198 118.916 118.700 0.030 0.000 2.422 734 N HA -0.086 4.568 4.740 -0.143 0.000 0.181 734 N C 1.623 177.147 175.510 0.023 0.000 1.080 734 N CA 0.545 53.609 53.050 0.024 0.000 0.893 734 N CB 0.363 38.859 38.487 0.015 0.000 0.973 734 N HN 0.448 nan 8.380 nan 0.000 0.456 735 K N 0.873 121.288 120.400 0.025 0.000 2.216 735 K HA 0.113 4.347 4.320 -0.143 0.000 0.207 735 K C 1.034 177.656 176.600 0.036 0.000 1.041 735 K CA 0.355 56.653 56.287 0.019 0.000 0.966 735 K CB 0.209 32.715 32.500 0.010 0.000 0.955 735 K HN -0.156 nan 8.250 nan 0.000 0.468 736 N N 0.823 119.558 118.700 0.058 0.000 2.409 736 N HA 0.016 4.670 4.740 -0.143 0.000 0.179 736 N C 1.607 177.229 175.510 0.188 0.000 1.032 736 N CA 0.739 53.846 53.050 0.095 0.000 0.898 736 N CB 0.228 38.773 38.487 0.096 0.000 0.971 736 N HN 0.235 nan 8.380 nan 0.000 0.441 737 L N -1.181 120.137 121.223 0.158 0.000 2.488 737 L HA 0.157 4.411 4.340 -0.143 0.000 0.186 737 L C 1.910 178.885 176.870 0.175 0.000 1.124 737 L CA 0.276 55.238 54.840 0.202 0.000 0.838 737 L CB -0.441 41.670 42.059 0.087 0.000 1.107 737 L HN -0.152 nan 8.230 nan 0.000 0.494 738 V N 0.503 120.473 119.914 0.094 0.000 2.323 738 V HA -0.092 3.942 4.120 -0.143 0.000 0.244 738 V C 2.599 178.722 176.094 0.048 0.000 1.041 738 V CA 1.949 64.288 62.300 0.065 0.000 1.025 738 V CB -1.249 30.598 31.823 0.039 0.000 0.656 738 V HN 0.547 nan 8.190 nan 0.000 0.451 739 G N -0.377 108.443 108.800 0.033 0.000 2.446 739 G HA2 -0.247 3.627 3.960 -0.143 0.000 0.217 739 G HA3 -0.247 3.627 3.960 -0.143 0.000 0.217 739 G C 1.863 176.752 174.900 -0.019 0.000 1.168 739 G CA 1.248 46.350 45.100 0.004 0.000 0.771 739 G HN 0.488 nan 8.290 nan 0.000 0.551 740 S N 0.849 116.535 115.700 -0.024 0.000 2.399 740 S HA 0.034 4.418 4.470 -0.143 0.000 0.231 740 S C 2.736 177.264 174.600 -0.121 0.000 1.022 740 S CA 1.111 59.228 58.200 -0.140 0.000 0.983 740 S CB -0.279 62.751 63.200 -0.282 0.000 0.803 740 S HN 0.592 nan 8.310 nan 0.000 0.480 741 A N 1.626 124.469 122.820 0.038 0.000 1.898 741 A HA -0.057 4.177 4.320 -0.143 0.000 0.216 741 A C 2.042 179.634 177.584 0.013 0.000 1.181 741 A CA 1.303 53.388 52.037 0.079 0.000 0.620 741 A CB -0.443 18.639 19.000 0.136 0.000 0.819 741 A HN 0.373 nan 8.150 nan 0.000 0.442 742 M N -0.341 119.260 119.600 0.002 0.000 2.229 742 M HA 0.023 4.416 4.480 -0.143 0.000 0.264 742 M C 2.260 178.542 176.300 -0.030 0.000 1.063 742 M CA 1.231 56.525 55.300 -0.010 0.000 1.114 742 M CB -1.559 31.037 32.600 -0.008 0.000 1.387 742 M HN 0.452 nan 8.290 nan 0.000 0.420 743 A N -0.265 122.524 122.820 -0.052 0.000 2.209 743 A HA 0.357 4.591 4.320 -0.143 0.000 0.212 743 A C 1.526 179.060 177.584 -0.083 0.000 1.158 743 A CA 0.908 52.903 52.037 -0.070 0.000 0.742 743 A CB -0.924 18.022 19.000 -0.089 0.000 0.790 743 A HN 0.658 nan 8.150 nan 0.000 0.472 744 G N -0.298 108.453 108.800 -0.081 0.000 2.289 744 G HA2 -0.148 3.726 3.960 -0.143 0.000 0.280 744 G HA3 -0.148 3.726 3.960 -0.143 0.000 0.280 744 G C 0.133 174.949 174.900 -0.140 0.000 1.089 744 G CA 0.518 45.568 45.100 -0.082 0.000 0.939 744 G HN 1.104 nan 8.290 nan 0.000 0.499 745 S N -0.360 115.204 115.700 -0.226 0.000 2.525 745 S HA 0.714 5.098 4.470 -0.143 0.000 0.278 745 S C 0.538 174.897 174.600 -0.402 0.000 1.234 745 S CA -0.869 57.112 58.200 -0.365 0.000 1.058 745 S CB 0.369 63.232 63.200 -0.562 0.000 0.983 745 S HN 0.405 nan 8.310 nan 0.000 0.495 746 I N 4.603 124.951 120.570 -0.370 0.000 2.359 746 I HA 0.377 4.461 4.170 -0.143 0.000 0.284 746 I C 1.307 177.033 176.117 -0.652 0.000 1.018 746 I CA 0.168 61.223 61.300 -0.410 0.000 1.173 746 I CB 0.103 37.959 38.000 -0.240 0.000 1.326 746 I HN 1.045 nan 8.210 nan 0.000 0.462 747 G N 4.790 112.949 108.800 -1.068 0.000 2.157 747 G HA2 -0.199 3.675 3.960 -0.143 0.000 0.248 747 G HA3 -0.199 3.675 3.960 -0.143 0.000 0.248 747 G C 0.744 175.186 174.900 -0.763 0.000 0.979 747 G CA -0.026 44.166 45.100 -1.512 0.000 0.650 747 G HN 0.914 nan 8.290 nan 0.000 0.529 748 G N -0.229 108.147 108.800 -0.708 0.000 4.486 748 G HA2 0.489 4.363 3.960 -0.143 0.000 0.306 748 G HA3 0.489 4.363 3.960 -0.143 0.000 0.306 748 G C 0.058 174.697 174.900 -0.435 0.000 1.331 748 G CA -0.488 44.342 45.100 -0.450 0.000 1.113 748 G HN 0.387 nan 8.290 nan 0.000 0.594 749 Y N 1.600 121.822 120.300 -0.131 0.000 2.960 749 Y HA 0.245 4.705 4.550 -0.151 0.000 0.393 749 Y C 0.738 176.644 175.900 0.010 0.000 1.118 749 Y CA -0.845 57.231 58.100 -0.040 0.000 1.850 749 Y CB -0.337 38.128 38.460 0.007 0.000 1.827 749 Y HN 0.569 nan 8.280 nan 0.000 0.463 750 N N -1.938 116.805 118.700 0.071 0.000 2.853 750 N HA 0.669 5.323 4.740 -0.143 0.000 0.258 750 N C 0.142 175.683 175.510 0.051 0.000 1.444 750 N CA -0.531 52.563 53.050 0.073 0.000 0.837 750 N CB 0.808 39.335 38.487 0.067 0.000 1.489 750 N HN -0.050 nan 8.380 nan 0.000 0.529 751 A N -0.298 122.574 122.820 0.086 0.000 1.850 751 A HA 0.067 4.301 4.320 -0.143 0.000 0.212 751 A C 0.815 178.497 177.584 0.163 0.000 1.208 751 A CA 1.666 53.761 52.037 0.096 0.000 0.609 751 A CB -0.997 18.065 19.000 0.103 0.000 0.860 751 A HN 1.002 nan 8.150 nan 0.000 0.448 752 H N -4.862 114.196 119.070 -0.020 0.000 3.407 752 H HA 0.645 5.111 4.556 -0.150 0.000 0.222 752 H C 0.803 176.113 175.328 -0.030 0.000 1.357 752 H CA 0.144 56.175 56.048 -0.028 0.000 1.145 752 H CB -0.243 29.506 29.762 -0.023 0.000 2.622 752 H HN 0.278 nan 8.280 nan 0.000 0.556 753 A N 1.406 124.167 122.820 -0.098 0.000 1.940 753 A HA -0.268 3.966 4.320 -0.143 0.000 0.221 753 A C 2.605 180.086 177.584 -0.171 0.000 1.190 753 A CA 2.543 54.492 52.037 -0.147 0.000 0.647 753 A CB -1.100 17.862 19.000 -0.063 0.000 0.821 753 A HN 0.809 nan 8.150 nan 0.000 0.457 754 A N -0.342 122.406 122.820 -0.120 0.000 1.978 754 A HA -0.223 4.011 4.320 -0.143 0.000 0.220 754 A C 1.944 179.452 177.584 -0.127 0.000 1.170 754 A CA 1.859 53.823 52.037 -0.123 0.000 0.636 754 A CB -0.653 18.298 19.000 -0.081 0.000 0.810 754 A HN 0.583 nan 8.150 nan 0.000 0.448 755 N N -0.024 118.607 118.700 -0.115 0.000 2.043 755 N HA -0.150 4.504 4.740 -0.143 0.000 0.193 755 N C 1.499 176.932 175.510 -0.129 0.000 1.037 755 N CA 1.758 54.754 53.050 -0.090 0.000 0.851 755 N CB -0.438 38.042 38.487 -0.013 0.000 1.027 755 N HN 0.438 nan 8.380 nan 0.000 0.422 756 I N 0.406 120.851 120.570 -0.209 0.000 2.233 756 I HA -0.151 3.933 4.170 -0.143 0.000 0.243 756 I C 2.278 178.321 176.117 -0.123 0.000 1.093 756 I CA 0.522 61.730 61.300 -0.154 0.000 1.380 756 I CB -0.626 37.265 38.000 -0.181 0.000 1.067 756 I HN -0.125 nan 8.210 nan 0.000 0.413 757 V N 0.256 120.060 119.914 -0.183 0.000 2.252 757 V HA -0.365 3.669 4.120 -0.143 0.000 0.249 757 V C 2.481 178.383 176.094 -0.321 0.000 1.056 757 V CA 2.623 64.742 62.300 -0.300 0.000 1.022 757 V CB -1.193 30.378 31.823 -0.420 0.000 0.641 757 V HN 0.468 nan 8.190 nan 0.000 0.445 758 T N 0.027 114.447 114.554 -0.223 0.000 2.746 758 T HA -0.137 4.127 4.350 -0.143 0.000 0.267 758 T C 1.999 176.696 174.700 -0.004 0.000 1.039 758 T CA 1.593 63.621 62.100 -0.121 0.000 1.142 758 T CB -0.393 68.427 68.868 -0.080 0.000 0.866 758 T HN 0.588 nan 8.240 nan 0.000 0.444 759 A N 1.004 123.818 122.820 -0.009 0.000 1.898 759 A HA 0.055 4.288 4.320 -0.143 0.000 0.216 759 A C 2.269 179.888 177.584 0.060 0.000 1.181 759 A CA 1.004 53.055 52.037 0.024 0.000 0.620 759 A CB -0.684 18.320 19.000 0.007 0.000 0.819 759 A HN 0.504 nan 8.150 nan 0.000 0.442 760 I N -1.792 118.824 120.570 0.076 0.000 2.226 760 I HA -0.263 3.821 4.170 -0.143 0.000 0.245 760 I C 2.375 178.605 176.117 0.189 0.000 1.100 760 I CA 1.270 62.639 61.300 0.116 0.000 1.374 760 I CB -0.403 37.670 38.000 0.122 0.000 1.057 760 I HN 0.335 nan 8.210 nan 0.000 0.413 761 Y N 0.774 121.062 120.300 -0.019 0.000 2.145 761 Y HA -0.198 4.266 4.550 -0.144 0.000 0.286 761 Y C 2.438 178.334 175.900 -0.006 0.000 1.145 761 Y CA 1.202 59.294 58.100 -0.014 0.000 1.148 761 Y CB -0.639 37.815 38.460 -0.011 0.000 0.981 761 Y HN 0.082 nan 8.280 nan 0.000 0.507 762 I N -0.789 119.878 120.570 0.161 0.000 2.286 762 I HA -0.308 3.776 4.170 -0.143 0.000 0.248 762 I C 2.476 178.625 176.117 0.054 0.000 1.115 762 I CA 1.239 62.592 61.300 0.088 0.000 1.392 762 I CB -0.537 37.505 38.000 0.070 0.000 1.065 762 I HN 0.139 nan 8.210 nan 0.000 0.418 763 A N -0.735 122.117 122.820 0.052 0.000 1.968 763 A HA -0.159 4.075 4.320 -0.143 0.000 0.217 763 A C 2.044 179.635 177.584 0.013 0.000 1.169 763 A CA 1.229 53.285 52.037 0.031 0.000 0.638 763 A CB -0.709 18.311 19.000 0.032 0.000 0.812 763 A HN 0.561 nan 8.150 nan 0.000 0.446 764 C N -1.058 118.243 119.300 0.001 0.000 2.884 764 C HA 0.514 4.888 4.460 -0.143 0.000 0.287 764 C C 1.736 176.691 174.990 -0.059 0.000 1.310 764 C CA -0.080 58.917 59.018 -0.034 0.000 1.725 764 C CB -0.949 26.759 27.740 -0.053 0.000 2.060 764 C HN 1.032 nan 8.230 nan 0.000 0.618 765 G N 1.279 110.056 108.800 -0.038 0.000 2.147 765 G HA2 -0.183 3.691 3.960 -0.143 0.000 0.244 765 G HA3 -0.183 3.691 3.960 -0.143 0.000 0.244 765 G C -0.025 174.833 174.900 -0.071 0.000 1.005 765 G CA -0.010 45.067 45.100 -0.038 0.000 0.713 765 G HN 0.507 nan 8.290 nan 0.000 0.515 766 Q N 0.240 119.965 119.800 -0.125 0.000 2.396 766 Q HA 0.313 4.567 4.340 -0.143 0.000 0.221 766 Q C 0.042 176.008 176.000 -0.057 0.000 1.025 766 Q CA -0.538 55.136 55.803 -0.215 0.000 0.946 766 Q CB 0.562 28.906 28.738 -0.657 0.000 1.224 766 Q HN 0.315 nan 8.270 nan 0.000 0.539 767 D N 0.427 120.810 120.400 -0.029 0.000 2.383 767 D HA 0.163 4.717 4.640 -0.143 0.000 0.245 767 D C 0.465 176.874 176.300 0.182 0.000 1.263 767 D CA 0.007 54.046 54.000 0.065 0.000 0.936 767 D CB 0.617 41.449 40.800 0.053 0.000 1.053 767 D HN 0.533 nan 8.370 nan 0.000 0.507 768 A N 3.842 126.762 122.820 0.167 0.000 2.019 768 A HA -0.098 4.136 4.320 -0.143 0.000 0.219 768 A C 2.113 179.762 177.584 0.109 0.000 1.164 768 A CA 1.568 53.715 52.037 0.182 0.000 0.644 768 A CB -0.214 18.853 19.000 0.112 0.000 0.805 768 A HN 0.608 nan 8.150 nan 0.000 0.449 769 A N -0.630 122.242 122.820 0.087 0.000 2.019 769 A HA -0.177 4.057 4.320 -0.143 0.000 0.219 769 A C 1.915 179.534 177.584 0.059 0.000 1.164 769 A CA 1.362 53.434 52.037 0.057 0.000 0.644 769 A CB -0.451 18.579 19.000 0.050 0.000 0.805 769 A HN 0.660 nan 8.150 nan 0.000 0.449 770 Q N -0.533 119.329 119.800 0.104 0.000 2.515 770 Q HA -0.097 4.157 4.340 -0.143 0.000 0.212 770 Q C 1.334 177.365 176.000 0.053 0.000 0.970 770 Q CA 0.526 56.396 55.803 0.112 0.000 0.941 770 Q CB -0.281 28.566 28.738 0.182 0.000 0.998 770 Q HN 0.731 nan 8.270 nan 0.000 0.518 771 N N 0.118 118.800 118.700 -0.030 0.000 2.443 771 N HA -0.125 4.529 4.740 -0.143 0.000 0.184 771 N C 1.307 176.765 175.510 -0.087 0.000 1.037 771 N CA 0.581 53.539 53.050 -0.154 0.000 0.896 771 N CB 0.108 38.494 38.487 -0.168 0.000 0.959 771 N HN 0.010 nan 8.380 nan 0.000 0.442 772 V N -0.496 119.396 119.914 -0.036 0.000 2.233 772 V HA -0.153 3.881 4.120 -0.143 0.000 0.247 772 V C 2.184 178.263 176.094 -0.024 0.000 1.050 772 V CA 2.189 64.472 62.300 -0.028 0.000 1.010 772 V CB -1.022 30.796 31.823 -0.009 0.000 0.637 772 V HN 0.557 nan 8.190 nan 0.000 0.444 773 G N -1.991 106.809 108.800 0.000 0.000 2.719 773 G HA2 -0.065 3.809 3.960 -0.143 0.000 0.211 773 G HA3 -0.065 3.809 3.960 -0.143 0.000 0.211 773 G C 1.681 176.601 174.900 0.033 0.000 1.140 773 G CA 0.704 45.818 45.100 0.024 0.000 0.790 773 G HN 0.463 nan 8.290 nan 0.000 0.529 774 S N 1.071 116.775 115.700 0.007 0.000 2.447 774 S HA -0.053 4.331 4.470 -0.143 0.000 0.233 774 S C 2.435 177.006 174.600 -0.047 0.000 1.006 774 S CA 1.075 59.272 58.200 -0.004 0.000 0.957 774 S CB -0.027 63.152 63.200 -0.035 0.000 0.773 774 S HN 0.301 nan 8.310 nan 0.000 0.507 775 S N 1.724 117.381 115.700 -0.071 0.000 2.527 775 S HA 0.123 4.507 4.470 -0.143 0.000 0.222 775 S C 0.420 175.021 174.600 0.001 0.000 0.985 775 S CA -0.165 57.993 58.200 -0.069 0.000 0.921 775 S CB -0.214 62.928 63.200 -0.097 0.000 0.772 775 S HN 0.443 nan 8.310 nan 0.000 0.529 776 N N 1.760 120.495 118.700 0.058 0.000 2.294 776 N HA 0.044 4.697 4.740 -0.143 0.000 0.263 776 N C -0.564 175.116 175.510 0.282 0.000 1.281 776 N CA 0.430 53.584 53.050 0.173 0.000 0.846 776 N CB 0.208 38.901 38.487 0.344 0.000 1.061 776 N HN 0.260 nan 8.380 nan 0.000 0.478 777 C N 3.866 123.356 119.300 0.317 0.000 3.046 777 C HA 0.534 4.908 4.460 -0.143 0.000 0.388 777 C C -0.796 174.418 174.990 0.374 0.000 1.041 777 C CA -1.003 58.194 59.018 0.297 0.000 1.241 777 C CB 0.307 28.123 27.740 0.127 0.000 1.638 777 C HN 0.760 nan 8.230 nan 0.000 0.539 778 I N 5.206 126.018 120.570 0.403 0.000 2.362 778 I HA 0.527 4.611 4.170 -0.143 0.000 0.289 778 I C -0.090 176.130 176.117 0.172 0.000 0.994 778 I CA 0.383 61.881 61.300 0.331 0.000 1.158 778 I CB 1.674 39.888 38.000 0.357 0.000 1.315 778 I HN 0.753 nan 8.210 nan 0.000 0.451 779 T N 8.318 122.957 114.554 0.142 0.000 2.749 779 T HA 0.517 4.781 4.350 -0.143 0.000 0.287 779 T C -0.277 174.468 174.700 0.074 0.000 0.970 779 T CA -0.348 61.802 62.100 0.083 0.000 0.980 779 T CB 0.633 69.544 68.868 0.073 0.000 0.924 779 T HN 0.352 nan 8.240 nan 0.000 0.456 780 L N 3.896 125.151 121.223 0.054 0.000 2.346 780 L HA 0.697 4.950 4.340 -0.143 0.000 0.274 780 L C -0.287 176.618 176.870 0.058 0.000 1.007 780 L CA -0.864 54.017 54.840 0.069 0.000 0.818 780 L CB 1.837 43.954 42.059 0.098 0.000 1.284 780 L HN 0.439 nan 8.230 nan 0.000 0.424 781 M N 3.227 122.876 119.600 0.081 0.000 2.326 781 M HA 0.414 4.808 4.480 -0.143 0.000 0.292 781 M C -1.004 175.371 176.300 0.125 0.000 1.081 781 M CA -0.432 54.922 55.300 0.090 0.000 0.919 781 M CB 2.872 35.501 32.600 0.048 0.000 1.634 781 M HN 0.646 nan 8.290 nan 0.000 0.451 782 E N 1.852 122.163 120.200 0.185 0.000 2.456 782 E HA 0.839 5.103 4.350 -0.143 0.000 0.276 782 E C -1.328 175.343 176.600 0.117 0.000 0.981 782 E CA -1.228 55.248 56.400 0.127 0.000 0.814 782 E CB 1.704 31.462 29.700 0.096 0.000 1.382 782 E HN 0.646 nan 8.360 nan 0.000 0.459 783 A N 0.770 123.629 122.820 0.064 0.000 2.407 783 A HA 0.504 4.738 4.320 -0.143 0.000 0.248 783 A C -0.096 177.513 177.584 0.042 0.000 1.082 783 A CA 0.056 52.123 52.037 0.050 0.000 0.785 783 A CB 0.848 19.864 19.000 0.027 0.000 1.020 783 A HN 0.442 nan 8.150 nan 0.000 0.489 784 S N -0.721 115.007 115.700 0.046 0.000 2.638 784 S HA 0.794 5.178 4.470 -0.143 0.000 0.274 784 S C -0.037 174.578 174.600 0.025 0.000 1.157 784 S CA 0.666 58.886 58.200 0.033 0.000 0.826 784 S CB 1.286 64.535 63.200 0.081 0.000 1.139 784 S HN 2.738 nan 8.310 nan 0.000 0.474 785 G N 2.508 111.317 108.800 0.014 0.000 2.796 785 G HA2 -0.121 3.753 3.960 -0.143 0.000 0.571 785 G HA3 -0.121 3.753 3.960 -0.143 0.000 0.571 785 G C -2.374 172.530 174.900 0.006 0.000 1.370 785 G CA -0.180 44.928 45.100 0.013 0.000 0.856 785 G HN 0.584 nan 8.290 nan 0.000 0.538 786 P HA 0.034 nan 4.420 nan 0.000 0.215 786 P C 1.960 179.262 177.300 0.004 0.000 1.157 786 P CA 2.361 65.463 63.100 0.003 0.000 0.863 786 P CB -0.106 31.596 31.700 0.003 0.000 0.787 787 T N -1.537 113.021 114.554 0.007 0.000 3.072 787 T HA -0.053 4.210 4.350 -0.143 0.000 0.266 787 T C 0.841 175.546 174.700 0.008 0.000 1.127 787 T CA 0.466 62.570 62.100 0.007 0.000 1.107 787 T CB -0.934 67.939 68.868 0.009 0.000 0.910 787 T HN 0.277 nan 8.240 nan 0.000 0.513 788 N N 0.320 119.026 118.700 0.009 0.000 2.741 788 N HA -0.200 4.454 4.740 -0.143 0.000 0.251 788 N C 0.477 175.998 175.510 0.018 0.000 1.112 788 N CA 0.706 53.763 53.050 0.012 0.000 0.750 788 N CB -0.509 37.983 38.487 0.007 0.000 1.119 788 N HN 0.559 nan 8.380 nan 0.000 0.561 789 E N -0.219 119.992 120.200 0.019 0.000 2.473 789 E HA 0.030 4.294 4.350 -0.143 0.000 0.204 789 E C -0.597 176.018 176.600 0.027 0.000 0.994 789 E CA -0.160 56.252 56.400 0.020 0.000 0.945 789 E CB 0.391 30.101 29.700 0.016 0.000 0.990 789 E HN 0.281 nan 8.360 nan 0.000 0.493 790 D N 0.849 121.269 120.400 0.033 0.000 2.304 790 D HA 0.114 4.668 4.640 -0.143 0.000 0.247 790 D C -0.430 175.905 176.300 0.059 0.000 1.089 790 D CA -0.276 53.749 54.000 0.042 0.000 0.910 790 D CB 1.546 42.374 40.800 0.046 0.000 1.199 790 D HN -0.002 nan 8.370 nan 0.000 0.426 791 L N 3.129 124.387 121.223 0.060 0.000 2.262 791 L HA 0.219 4.473 4.340 -0.143 0.000 0.288 791 L C -1.198 175.731 176.870 0.099 0.000 1.035 791 L CA -0.715 54.167 54.840 0.070 0.000 0.820 791 L CB 0.299 42.380 42.059 0.038 0.000 1.204 791 L HN 0.241 nan 8.230 nan 0.000 0.424 792 Y N 5.977 126.283 120.300 0.011 0.000 2.335 792 Y HA 0.531 5.097 4.550 0.027 0.000 0.331 792 Y C -0.541 175.367 175.900 0.014 0.000 1.094 792 Y CA -0.212 57.894 58.100 0.011 0.000 1.253 792 Y CB 0.897 39.362 38.460 0.008 0.000 1.203 792 Y HN 0.651 nan 8.280 nan 0.000 0.508 793 I N 5.851 126.033 120.570 -0.646 0.000 2.647 793 I HA 0.596 4.680 4.170 -0.143 0.000 0.295 793 I C -1.450 174.266 176.117 -0.668 0.000 1.078 793 I CA -0.358 60.662 61.300 -0.467 0.000 1.048 793 I CB 1.630 39.508 38.000 -0.204 0.000 1.239 793 I HN 0.751 nan 8.210 nan 0.000 0.421 794 S N 5.544 121.028 115.700 -0.359 0.000 2.540 794 S HA 0.656 5.040 4.470 -0.143 0.000 0.275 794 S C -1.240 173.321 174.600 -0.066 0.000 1.123 794 S CA -0.720 57.356 58.200 -0.206 0.000 0.907 794 S CB 1.334 64.480 63.200 -0.090 0.000 1.081 794 S HN 0.674 nan 8.310 nan 0.000 0.476 795 C N 2.165 121.441 119.300 -0.040 0.000 2.417 795 C HA 0.850 5.224 4.460 -0.143 0.000 0.324 795 C C 0.058 175.054 174.990 0.010 0.000 1.240 795 C CA -0.374 58.646 59.018 0.003 0.000 1.632 795 C CB 1.178 28.917 27.740 -0.001 0.000 2.241 795 C HN 0.956 nan 8.230 nan 0.000 0.499 796 T N 4.633 119.207 114.554 0.034 0.000 2.815 796 T HA 0.509 4.773 4.350 -0.143 0.000 0.289 796 T C -0.418 174.297 174.700 0.026 0.000 1.000 796 T CA -0.199 61.903 62.100 0.003 0.000 0.958 796 T CB 0.665 69.514 68.868 -0.031 0.000 0.944 796 T HN 0.561 nan 8.240 nan 0.000 0.442 797 M N 4.731 124.332 119.600 0.002 0.000 2.006 797 M HA 0.278 4.672 4.480 -0.143 0.000 0.314 797 M C -2.125 174.168 176.300 -0.013 0.000 0.926 797 M CA -2.124 53.198 55.300 0.036 0.000 0.906 797 M CB 2.201 34.821 32.600 0.034 0.000 1.422 797 M HN 0.210 nan 8.290 nan 0.000 0.397 798 P HA -0.044 nan 4.420 nan 0.000 0.226 798 P C 0.339 177.621 177.300 -0.031 0.000 1.153 798 P CA 0.894 63.930 63.100 -0.108 0.000 0.777 798 P CB 0.279 31.825 31.700 -0.257 0.000 0.794 799 S N -1.706 114.012 115.700 0.030 0.000 2.569 799 S HA 0.319 4.703 4.470 -0.143 0.000 0.215 799 S C -0.128 174.508 174.600 0.059 0.000 1.096 799 S CA -0.630 57.596 58.200 0.042 0.000 1.183 799 S CB -1.168 62.073 63.200 0.067 0.000 1.324 799 S HN -0.091 nan 8.310 nan 0.000 0.421 800 I N 2.337 122.940 120.570 0.056 0.000 2.421 800 I HA 0.172 4.256 4.170 -0.143 0.000 0.291 800 I C 0.115 176.293 176.117 0.102 0.000 1.089 800 I CA 0.162 61.519 61.300 0.094 0.000 1.354 800 I CB 0.398 38.445 38.000 0.078 0.000 1.413 800 I HN 0.406 nan 8.210 nan 0.000 0.513 801 E N 7.435 127.729 120.200 0.156 0.000 2.109 801 E HA 0.685 4.948 4.350 -0.143 0.000 0.278 801 E C -0.683 175.957 176.600 0.067 0.000 0.954 801 E CA -0.243 56.223 56.400 0.110 0.000 0.779 801 E CB 2.006 31.775 29.700 0.116 0.000 1.093 801 E HN 0.466 nan 8.360 nan 0.000 0.401 802 I N 1.460 122.014 120.570 -0.026 0.000 2.947 802 I HA 0.638 4.722 4.170 -0.143 0.000 0.301 802 I C -1.174 174.874 176.117 -0.115 0.000 1.453 802 I CA -0.456 60.762 61.300 -0.138 0.000 0.984 802 I CB 2.232 40.156 38.000 -0.128 0.000 1.333 802 I HN 0.609 nan 8.210 nan 0.000 0.475 803 G N 0.649 109.359 108.800 -0.150 0.000 2.667 803 G HA2 0.436 4.310 3.960 -0.143 0.000 0.294 803 G HA3 0.436 4.310 3.960 -0.143 0.000 0.294 803 G C -0.358 174.474 174.900 -0.114 0.000 1.467 803 G CA 0.263 45.296 45.100 -0.112 0.000 0.852 803 G HN 0.633 nan 8.290 nan 0.000 0.521 804 T N -2.391 112.108 114.554 -0.091 0.000 3.044 804 T HA 0.455 4.719 4.350 -0.143 0.000 0.260 804 T C 0.250 174.915 174.700 -0.058 0.000 1.019 804 T CA 0.041 62.096 62.100 -0.075 0.000 0.921 804 T CB 0.406 69.236 68.868 -0.065 0.000 1.053 804 T HN 0.535 nan 8.240 nan 0.000 0.533 805 V N 0.861 120.741 119.914 -0.056 0.000 2.735 805 V HA 0.816 4.850 4.120 -0.143 0.000 0.310 805 V C 0.616 176.692 176.094 -0.031 0.000 1.061 805 V CA 0.104 62.382 62.300 -0.036 0.000 0.913 805 V CB 1.001 32.807 31.823 -0.027 0.000 1.005 805 V HN 0.889 nan 8.190 nan 0.000 0.428 806 G N 2.529 111.318 108.800 -0.019 0.000 2.699 806 G HA2 0.445 4.319 3.960 -0.143 0.000 0.686 806 G HA3 0.445 4.319 3.960 -0.143 0.000 0.686 806 G C 0.462 175.352 174.900 -0.017 0.000 1.301 806 G CA -0.231 44.861 45.100 -0.012 0.000 0.816 806 G HN 2.277 nan 8.290 nan 0.000 0.595 807 G N -0.150 108.645 108.800 -0.007 0.000 2.614 807 G HA2 0.132 4.006 3.960 -0.143 0.000 0.303 807 G HA3 0.132 4.006 3.960 -0.143 0.000 0.303 807 G C 2.000 176.896 174.900 -0.005 0.000 1.270 807 G CA 2.118 47.216 45.100 -0.004 0.000 0.988 807 G HN 2.527 nan 8.290 nan 0.000 0.551 808 G N -0.621 108.175 108.800 -0.007 0.000 2.498 808 G HA2 0.141 4.015 3.960 -0.143 0.000 0.219 808 G HA3 0.141 4.015 3.960 -0.143 0.000 0.219 808 G C 1.811 176.701 174.900 -0.017 0.000 1.119 808 G CA 2.263 47.361 45.100 -0.003 0.000 0.766 808 G HN 1.933 nan 8.290 nan 0.000 0.552 809 T N -1.850 112.685 114.554 -0.031 0.000 3.160 809 T HA 0.037 4.301 4.350 -0.143 0.000 0.257 809 T C 1.785 176.467 174.700 -0.030 0.000 1.147 809 T CA 0.566 62.645 62.100 -0.036 0.000 1.064 809 T CB -0.196 68.642 68.868 -0.050 0.000 0.949 809 T HN 0.096 nan 8.240 nan 0.000 0.526 810 N N 1.019 119.705 118.700 -0.024 0.000 2.457 810 N HA 0.179 4.833 4.740 -0.143 0.000 0.180 810 N C 0.382 175.869 175.510 -0.039 0.000 1.050 810 N CA 0.267 53.302 53.050 -0.026 0.000 0.906 810 N CB -0.141 38.335 38.487 -0.019 0.000 0.968 810 N HN 0.517 nan 8.380 nan 0.000 0.445 811 L N 0.938 122.139 121.223 -0.037 0.000 2.350 811 L HA 0.218 4.472 4.340 -0.143 0.000 0.275 811 L C 1.686 178.516 176.870 -0.067 0.000 1.099 811 L CA -0.402 54.404 54.840 -0.058 0.000 0.808 811 L CB 1.203 43.248 42.059 -0.022 0.000 1.149 811 L HN -0.085 nan 8.230 nan 0.000 0.442 812 L N 2.427 123.588 121.223 -0.103 0.000 2.093 812 L HA -0.086 4.168 4.340 -0.143 0.000 0.208 812 L C -0.429 176.398 176.870 -0.070 0.000 1.085 812 L CA 1.174 55.960 54.840 -0.090 0.000 0.755 812 L CB -1.318 40.670 42.059 -0.117 0.000 0.904 812 L HN 0.593 nan 8.230 nan 0.000 0.435 813 P HA -0.166 nan 4.420 nan 0.000 0.216 813 P C 1.340 178.625 177.300 -0.025 0.000 1.153 813 P CA 1.057 64.131 63.100 -0.043 0.000 0.848 813 P CB -0.061 31.619 31.700 -0.033 0.000 0.787 814 Q N -0.183 119.604 119.800 -0.021 0.000 2.230 814 Q HA -0.104 4.150 4.340 -0.143 0.000 0.202 814 Q C 2.000 177.987 176.000 -0.022 0.000 0.963 814 Q CA 1.162 56.955 55.803 -0.016 0.000 0.866 814 Q CB -1.015 27.715 28.738 -0.013 0.000 0.931 814 Q HN 0.437 nan 8.270 nan 0.000 0.452 815 Q N 0.751 120.534 119.800 -0.028 0.000 2.170 815 Q HA -0.029 4.225 4.340 -0.143 0.000 0.203 815 Q C 2.104 178.092 176.000 -0.020 0.000 0.976 815 Q CA 1.328 57.115 55.803 -0.027 0.000 0.858 815 Q CB -0.172 28.547 28.738 -0.032 0.000 0.907 815 Q HN 0.505 nan 8.270 nan 0.000 0.433 816 A N 0.098 122.906 122.820 -0.020 0.000 1.902 816 A HA -0.200 4.034 4.320 -0.143 0.000 0.217 816 A C 2.252 179.834 177.584 -0.003 0.000 1.181 816 A CA 1.287 53.316 52.037 -0.013 0.000 0.623 816 A CB -0.850 18.140 19.000 -0.016 0.000 0.818 816 A HN 0.487 nan 8.150 nan 0.000 0.443 817 C N -0.909 118.389 119.300 -0.003 0.000 2.440 817 C HA 0.021 4.395 4.460 -0.143 0.000 0.278 817 C C 2.595 177.588 174.990 0.005 0.000 1.295 817 C CA 0.853 59.874 59.018 0.005 0.000 1.738 817 C CB -1.446 26.296 27.740 0.004 0.000 1.987 817 C HN 0.623 nan 8.230 nan 0.000 0.492 818 L N 0.212 121.431 121.223 -0.006 0.000 2.141 818 L HA -0.191 4.062 4.340 -0.143 0.000 0.209 818 L C 2.724 179.599 176.870 0.009 0.000 1.094 818 L CA 1.375 56.210 54.840 -0.008 0.000 0.763 818 L CB -0.625 41.420 42.059 -0.023 0.000 0.908 818 L HN 0.465 nan 8.230 nan 0.000 0.437 819 Q N -0.748 119.057 119.800 0.008 0.000 2.172 819 Q HA -0.137 4.117 4.340 -0.143 0.000 0.200 819 Q C 2.348 178.365 176.000 0.030 0.000 0.964 819 Q CA 1.085 56.897 55.803 0.015 0.000 0.855 819 Q CB -0.035 28.705 28.738 0.004 0.000 0.918 819 Q HN 0.530 nan 8.270 nan 0.000 0.444 820 M N 0.235 119.854 119.600 0.033 0.000 2.106 820 M HA -0.219 4.175 4.480 -0.143 0.000 0.259 820 M C 1.798 178.154 176.300 0.093 0.000 1.068 820 M CA 1.540 56.869 55.300 0.049 0.000 1.100 820 M CB -0.213 32.415 32.600 0.048 0.000 1.351 820 M HN 0.227 nan 8.290 nan 0.000 0.404 821 L N -0.953 120.334 121.223 0.107 0.000 2.554 821 L HA 0.126 4.380 4.340 -0.143 0.000 0.226 821 L C 1.284 178.284 176.870 0.217 0.000 1.137 821 L CA 0.256 55.214 54.840 0.196 0.000 0.863 821 L CB -0.448 41.659 42.059 0.080 0.000 0.985 821 L HN 0.630 nan 8.230 nan 0.000 0.451 822 G N 0.701 109.571 108.800 0.118 0.000 2.147 822 G HA2 -0.261 3.613 3.960 -0.143 0.000 0.244 822 G HA3 -0.261 3.613 3.960 -0.143 0.000 0.244 822 G C 0.584 175.527 174.900 0.072 0.000 1.005 822 G CA 0.397 45.553 45.100 0.093 0.000 0.713 822 G HN 0.385 nan 8.290 nan 0.000 0.515 823 V N -3.277 116.664 119.914 0.046 0.000 3.252 823 V HA 0.492 4.526 4.120 -0.143 0.000 0.320 823 V C 0.652 176.741 176.094 -0.007 0.000 1.459 823 V CA 0.479 62.788 62.300 0.014 0.000 1.095 823 V CB 0.863 32.681 31.823 -0.008 0.000 0.997 823 V HN 0.414 nan 8.190 nan 0.000 0.469 824 Q N 2.021 121.820 119.800 -0.003 0.000 2.337 824 Q HA 0.455 4.709 4.340 -0.143 0.000 0.270 824 Q C 0.757 176.749 176.000 -0.015 0.000 1.002 824 Q CA 1.885 57.680 55.803 -0.013 0.000 0.888 824 Q CB 0.901 29.633 28.738 -0.009 0.000 1.222 824 Q HN 1.214 nan 8.270 nan 0.000 0.400 825 G N 2.526 111.313 108.800 -0.022 0.000 2.698 825 G HA2 -0.177 3.697 3.960 -0.143 0.000 0.233 825 G HA3 -0.177 3.697 3.960 -0.143 0.000 0.233 825 G C -0.615 174.271 174.900 -0.022 0.000 1.352 825 G CA -0.276 44.813 45.100 -0.018 0.000 0.879 825 G HN 1.037 nan 8.290 nan 0.000 0.567 826 A N -1.191 121.622 122.820 -0.013 0.000 2.425 826 A HA 0.515 4.749 4.320 -0.143 0.000 0.249 826 A C 0.847 178.426 177.584 -0.008 0.000 1.084 826 A CA 0.759 52.786 52.037 -0.017 0.000 0.781 826 A CB 0.692 19.701 19.000 0.014 0.000 1.019 826 A HN 2.246 nan 8.150 nan 0.000 0.490 827 C N 4.035 123.324 119.300 -0.018 0.000 2.256 827 C HA 0.380 4.754 4.460 -0.143 0.000 0.333 827 C C 1.369 176.368 174.990 0.015 0.000 1.183 827 C CA -0.818 58.199 59.018 -0.003 0.000 1.692 827 C CB -0.850 26.883 27.740 -0.011 0.000 2.274 827 C HN 0.857 nan 8.230 nan 0.000 0.509 828 K N 2.682 123.099 120.400 0.028 0.000 2.167 828 K HA -0.025 4.209 4.320 -0.143 0.000 0.203 828 K C 1.321 177.947 176.600 0.044 0.000 1.052 828 K CA 1.260 57.574 56.287 0.045 0.000 0.956 828 K CB -0.045 32.478 32.500 0.039 0.000 0.735 828 K HN 0.713 nan 8.250 nan 0.000 0.451 829 D N 0.699 121.117 120.400 0.031 0.000 2.224 829 D HA -0.083 4.471 4.640 -0.143 0.000 0.205 829 D C 0.120 176.439 176.300 0.031 0.000 0.965 829 D CA 0.908 54.925 54.000 0.028 0.000 0.852 829 D CB 0.082 40.895 40.800 0.021 0.000 0.947 829 D HN 0.072 nan 8.370 nan 0.000 0.494 830 N N -0.250 118.466 118.700 0.027 0.000 2.839 830 N HA 0.157 4.811 4.740 -0.143 0.000 0.230 830 N C -2.949 172.564 175.510 0.005 0.000 1.388 830 N CA -1.299 51.764 53.050 0.022 0.000 0.747 830 N CB 1.143 39.638 38.487 0.014 0.000 1.411 830 N HN -0.295 nan 8.380 nan 0.000 0.556 831 P HA 0.177 nan 4.420 nan 0.000 0.262 831 P C 0.891 178.115 177.300 -0.127 0.000 1.182 831 P CA 1.099 64.162 63.100 -0.062 0.000 0.761 831 P CB 0.535 32.240 31.700 0.009 0.000 0.795 832 G N 2.862 111.559 108.800 -0.172 0.000 2.213 832 G HA2 -0.282 3.592 3.960 -0.143 0.000 0.236 832 G HA3 -0.282 3.592 3.960 -0.143 0.000 0.236 832 G C 1.113 175.964 174.900 -0.082 0.000 0.991 832 G CA 0.444 45.458 45.100 -0.144 0.000 0.629 832 G HN 0.528 nan 8.290 nan 0.000 0.517 833 E N 1.101 121.267 120.200 -0.056 0.000 2.152 833 E HA 0.031 4.295 4.350 -0.143 0.000 0.192 833 E C 2.165 178.747 176.600 -0.030 0.000 0.983 833 E CA 1.682 58.063 56.400 -0.031 0.000 0.818 833 E CB -0.306 29.386 29.700 -0.012 0.000 0.758 833 E HN 0.465 nan 8.360 nan 0.000 0.467 834 N N 0.157 118.834 118.700 -0.038 0.000 2.142 834 N HA -0.049 4.605 4.740 -0.143 0.000 0.186 834 N C 1.478 176.956 175.510 -0.053 0.000 1.023 834 N CA 1.504 54.532 53.050 -0.035 0.000 0.852 834 N CB -0.521 37.946 38.487 -0.034 0.000 0.998 834 N HN 0.285 nan 8.380 nan 0.000 0.424 835 A N 1.102 123.882 122.820 -0.068 0.000 1.898 835 A HA -0.075 4.158 4.320 -0.143 0.000 0.216 835 A C 2.211 179.756 177.584 -0.065 0.000 1.181 835 A CA 1.050 53.042 52.037 -0.075 0.000 0.620 835 A CB -0.338 18.612 19.000 -0.084 0.000 0.819 835 A HN 0.196 nan 8.150 nan 0.000 0.442 836 R N -1.138 119.329 120.500 -0.055 0.000 2.081 836 R HA -0.179 4.075 4.340 -0.143 0.000 0.235 836 R C 2.500 178.769 176.300 -0.052 0.000 1.131 836 R CA 1.672 57.745 56.100 -0.045 0.000 0.960 836 R CB -0.270 30.009 30.300 -0.034 0.000 0.856 836 R HN 0.610 nan 8.270 nan 0.000 0.436 837 Q N 1.027 120.796 119.800 -0.052 0.000 2.084 837 Q HA -0.154 4.100 4.340 -0.143 0.000 0.202 837 Q C 1.869 177.787 176.000 -0.138 0.000 0.978 837 Q CA 1.386 57.146 55.803 -0.071 0.000 0.844 837 Q CB -0.295 28.426 28.738 -0.029 0.000 0.898 837 Q HN 0.227 nan 8.270 nan 0.000 0.426 838 L N 0.009 121.163 121.223 -0.115 0.000 2.093 838 L HA 0.045 4.299 4.340 -0.143 0.000 0.208 838 L C 2.033 178.840 176.870 -0.104 0.000 1.085 838 L CA 2.119 56.882 54.840 -0.129 0.000 0.755 838 L CB -1.101 40.895 42.059 -0.104 0.000 0.904 838 L HN 0.244 nan 8.230 nan 0.000 0.435 839 A N -0.505 122.272 122.820 -0.072 0.000 1.930 839 A HA -0.174 4.060 4.320 -0.143 0.000 0.217 839 A C 2.376 179.927 177.584 -0.056 0.000 1.175 839 A CA 1.425 53.439 52.037 -0.038 0.000 0.627 839 A CB -0.482 18.503 19.000 -0.024 0.000 0.815 839 A HN 0.482 nan 8.150 nan 0.000 0.443 840 R N -0.650 119.799 120.500 -0.085 0.000 2.092 840 R HA -0.032 4.222 4.340 -0.143 0.000 0.231 840 R C 1.931 178.145 176.300 -0.144 0.000 1.119 840 R CA 1.485 57.528 56.100 -0.095 0.000 0.970 840 R CB -0.495 29.753 30.300 -0.088 0.000 0.864 840 R HN 0.574 nan 8.270 nan 0.000 0.440 841 I N 0.273 120.704 120.570 -0.232 0.000 2.252 841 I HA -0.226 3.858 4.170 -0.143 0.000 0.245 841 I C 2.321 178.352 176.117 -0.144 0.000 1.102 841 I CA 0.940 62.063 61.300 -0.295 0.000 1.385 841 I CB -0.186 37.550 38.000 -0.440 0.000 1.064 841 I HN -0.087 nan 8.210 nan 0.000 0.414 842 V N -0.036 119.828 119.914 -0.083 0.000 2.287 842 V HA -0.367 3.666 4.120 -0.143 0.000 0.248 842 V C 2.559 178.631 176.094 -0.037 0.000 1.053 842 V CA 2.040 64.326 62.300 -0.023 0.000 1.027 842 V CB -0.595 31.261 31.823 0.055 0.000 0.646 842 V HN 0.646 nan 8.190 nan 0.000 0.447 843 C N 0.725 120.001 119.300 -0.039 0.000 2.440 843 C HA -0.014 4.360 4.460 -0.143 0.000 0.278 843 C C 2.937 177.903 174.990 -0.040 0.000 1.295 843 C CA 0.812 59.809 59.018 -0.034 0.000 1.738 843 C CB -1.517 26.207 27.740 -0.027 0.000 1.987 843 C HN 0.649 nan 8.230 nan 0.000 0.492 844 G N -0.492 108.279 108.800 -0.050 0.000 2.402 844 G HA2 -0.150 3.724 3.960 -0.143 0.000 0.216 844 G HA3 -0.150 3.724 3.960 -0.143 0.000 0.216 844 G C 1.776 176.657 174.900 -0.031 0.000 1.162 844 G CA 1.577 46.655 45.100 -0.038 0.000 0.777 844 G HN 0.528 nan 8.290 nan 0.000 0.539 845 T N 0.737 115.266 114.554 -0.041 0.000 2.867 845 T HA -0.048 4.216 4.350 -0.143 0.000 0.268 845 T C 2.512 177.182 174.700 -0.049 0.000 1.057 845 T CA 0.924 63.004 62.100 -0.034 0.000 1.136 845 T CB -0.099 68.747 68.868 -0.036 0.000 0.874 845 T HN 0.051 nan 8.240 nan 0.000 0.466 846 V N 1.673 121.550 119.914 -0.062 0.000 2.295 846 V HA -0.178 3.856 4.120 -0.143 0.000 0.246 846 V C 2.445 178.506 176.094 -0.055 0.000 1.049 846 V CA 1.746 63.995 62.300 -0.085 0.000 1.024 846 V CB -0.542 31.237 31.823 -0.073 0.000 0.648 846 V HN 0.483 nan 8.190 nan 0.000 0.447 847 M N -0.246 119.333 119.600 -0.035 0.000 2.149 847 M HA -0.197 4.197 4.480 -0.143 0.000 0.261 847 M C 2.121 178.415 176.300 -0.011 0.000 1.064 847 M CA 2.198 57.482 55.300 -0.025 0.000 1.102 847 M CB -0.271 32.307 32.600 -0.038 0.000 1.369 847 M HN 0.373 nan 8.290 nan 0.000 0.408 848 A N -0.067 122.748 122.820 -0.008 0.000 1.902 848 A HA -0.059 4.174 4.320 -0.143 0.000 0.217 848 A C 2.257 179.862 177.584 0.034 0.000 1.181 848 A CA 1.814 53.857 52.037 0.010 0.000 0.623 848 A CB -1.613 17.394 19.000 0.011 0.000 0.818 848 A HN 0.620 nan 8.150 nan 0.000 0.443 849 G N -0.555 108.261 108.800 0.027 0.000 2.422 849 G HA2 -0.169 3.705 3.960 -0.143 0.000 0.218 849 G HA3 -0.169 3.705 3.960 -0.143 0.000 0.218 849 G C 1.399 176.459 174.900 0.268 0.000 1.146 849 G CA 0.968 46.131 45.100 0.105 0.000 0.769 849 G HN 0.482 nan 8.290 nan 0.000 0.547 850 E N 0.401 120.681 120.200 0.133 0.000 2.031 850 E HA -0.060 4.204 4.350 -0.143 0.000 0.193 850 E C 2.559 179.211 176.600 0.086 0.000 0.994 850 E CA 0.280 56.763 56.400 0.137 0.000 0.800 850 E CB -0.623 29.117 29.700 0.067 0.000 0.752 850 E HN 0.375 nan 8.360 nan 0.000 0.447 851 L N 0.754 122.007 121.223 0.050 0.000 1.997 851 L HA -0.267 3.987 4.340 -0.143 0.000 0.216 851 L C 2.655 179.545 176.870 0.033 0.000 1.074 851 L CA 1.719 56.576 54.840 0.028 0.000 0.763 851 L CB -0.311 41.756 42.059 0.014 0.000 0.890 851 L HN 0.147 nan 8.230 nan 0.000 0.434 852 S N -0.780 114.949 115.700 0.049 0.000 2.357 852 S HA -0.153 4.231 4.470 -0.143 0.000 0.221 852 S C 1.790 176.399 174.600 0.015 0.000 1.031 852 S CA 1.081 59.303 58.200 0.036 0.000 0.982 852 S CB -0.173 63.055 63.200 0.048 0.000 0.853 852 S HN 0.339 nan 8.310 nan 0.000 0.458 853 L N 1.748 122.976 121.223 0.009 0.000 2.046 853 L HA 0.053 4.307 4.340 -0.143 0.000 0.208 853 L C 2.190 179.026 176.870 -0.056 0.000 1.077 853 L CA 1.855 56.639 54.840 -0.094 0.000 0.747 853 L CB -0.681 41.176 42.059 -0.336 0.000 0.896 853 L HN 0.293 nan 8.230 nan 0.000 0.432 854 M N -0.661 118.930 119.600 -0.015 0.000 2.159 854 M HA -0.105 4.289 4.480 -0.143 0.000 0.263 854 M C 2.415 178.714 176.300 -0.002 0.000 1.063 854 M CA 1.650 56.947 55.300 -0.005 0.000 1.110 854 M CB -1.664 30.945 32.600 0.014 0.000 1.374 854 M HN 0.438 nan 8.290 nan 0.000 0.411 855 A N 0.316 123.138 122.820 0.003 0.000 1.877 855 A HA -0.023 4.211 4.320 -0.143 0.000 0.216 855 A C 2.417 180.004 177.584 0.004 0.000 1.186 855 A CA 2.197 54.238 52.037 0.006 0.000 0.620 855 A CB -0.915 18.091 19.000 0.009 0.000 0.822 855 A HN 0.480 nan 8.150 nan 0.000 0.443 856 A N -0.661 122.159 122.820 -0.001 0.000 1.969 856 A HA 0.060 4.294 4.320 -0.143 0.000 0.218 856 A C 2.130 179.719 177.584 0.007 0.000 1.169 856 A CA 1.326 53.366 52.037 0.005 0.000 0.635 856 A CB -0.479 18.520 19.000 -0.002 0.000 0.810 856 A HN 0.468 nan 8.150 nan 0.000 0.445 857 L N -1.086 120.131 121.223 -0.010 0.000 2.109 857 L HA -0.109 4.145 4.340 -0.143 0.000 0.207 857 L C 3.029 179.894 176.870 -0.008 0.000 1.086 857 L CA 0.861 55.692 54.840 -0.015 0.000 0.760 857 L CB -0.390 41.652 42.059 -0.028 0.000 0.910 857 L HN 0.431 nan 8.230 nan 0.000 0.437 858 A N -0.093 122.726 122.820 -0.002 0.000 1.897 858 A HA -0.070 4.164 4.320 -0.143 0.000 0.215 858 A C 2.429 180.016 177.584 0.005 0.000 1.181 858 A CA 1.501 53.538 52.037 0.002 0.000 0.620 858 A CB -0.546 18.458 19.000 0.005 0.000 0.821 858 A HN 0.364 nan 8.150 nan 0.000 0.443 859 A N -1.167 121.660 122.820 0.011 0.000 2.067 859 A HA 0.401 4.635 4.320 -0.143 0.000 0.217 859 A C 1.641 179.241 177.584 0.027 0.000 1.156 859 A CA 1.145 53.193 52.037 0.018 0.000 0.683 859 A CB -1.118 17.894 19.000 0.020 0.000 0.808 859 A HN 2.007 nan 8.150 nan 0.000 0.455 860 G N -0.232 108.585 108.800 0.028 0.000 2.460 860 G HA2 -0.171 3.703 3.960 -0.143 0.000 0.259 860 G HA3 -0.171 3.703 3.960 -0.143 0.000 0.259 860 G C 0.015 174.980 174.900 0.107 0.000 0.959 860 G CA 0.625 45.740 45.100 0.026 0.000 1.330 860 G HN 1.257 nan 8.290 nan 0.000 0.451 861 H N 0.000 119.062 119.070 -0.014 0.000 2.539 861 H HA 0.000 4.469 4.556 -0.145 0.000 0.296 861 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 861 H CB 0.000 29.755 29.762 -0.011 0.000 1.292 861 H HN 0.000 nan 8.280 nan 0.000 0.496