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_B DATA FIRST_RESID 459 DATA SEQUENCE AKFLSDAEII QLVNAKHIPA YKLETLIXXH 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 0.000 177.627 177.584 0.072 0.000 1.274 459 A CA 0.000 52.087 52.037 0.084 0.000 0.836 459 A CB 0.000 19.030 19.000 0.050 0.000 0.831 460 K N -0.505 119.923 120.400 0.046 0.000 2.283 460 K HA 0.051 4.375 4.320 0.006 0.000 0.202 460 K C 0.652 177.161 176.600 -0.152 0.000 1.048 460 K CA 1.409 57.648 56.287 -0.080 0.000 0.948 460 K CB -0.269 32.124 32.500 -0.178 0.000 0.742 460 K HN 0.441 nan 8.250 nan 0.000 0.458 461 F N 0.907 120.860 119.950 0.005 0.000 2.811 461 F HA 0.120 4.650 4.527 0.006 0.000 0.301 461 F C 0.657 176.459 175.800 0.004 0.000 1.151 461 F CA 0.125 58.127 58.000 0.004 0.000 1.412 461 F CB 0.222 39.222 39.000 0.001 0.000 1.113 461 F HN -0.105 nan 8.300 nan 0.000 0.579 462 L N -1.012 120.287 121.223 0.125 0.000 2.335 462 L HA 0.470 4.814 4.340 0.006 0.000 0.268 462 L C 0.471 177.365 176.870 0.039 0.000 1.016 462 L CA -0.954 53.932 54.840 0.078 0.000 0.805 462 L CB 1.597 43.695 42.059 0.064 0.000 1.311 462 L HN -0.102 nan 8.230 nan 0.000 0.456 463 S N -2.122 113.598 115.700 0.033 0.000 2.681 463 S HA 0.268 4.742 4.470 0.006 0.000 0.299 463 S C 0.151 174.762 174.600 0.019 0.000 1.113 463 S CA -0.766 57.447 58.200 0.021 0.000 1.013 463 S CB 1.890 65.102 63.200 0.020 0.000 1.076 463 S HN 0.541 nan 8.310 nan 0.000 0.534 464 D N 1.669 122.078 120.400 0.015 0.000 2.106 464 D HA -0.088 4.555 4.640 0.006 0.000 0.191 464 D C 2.204 178.510 176.300 0.011 0.000 0.997 464 D CA 2.134 56.141 54.000 0.012 0.000 0.834 464 D CB -0.890 39.917 40.800 0.010 0.000 0.956 464 D HN 0.739 nan 8.370 nan 0.000 0.448 465 A N 0.654 123.481 122.820 0.011 0.000 1.972 465 A HA -0.215 4.109 4.320 0.006 0.000 0.219 465 A C 2.065 179.658 177.584 0.015 0.000 1.169 465 A CA 1.562 53.605 52.037 0.011 0.000 0.635 465 A CB -0.454 18.553 19.000 0.011 0.000 0.810 465 A HN 0.239 nan 8.150 nan 0.000 0.446 466 E N -0.479 119.732 120.200 0.019 0.000 2.046 466 E HA -0.083 4.271 4.350 0.006 0.000 0.190 466 E C 1.855 178.470 176.600 0.025 0.000 0.982 466 E CA 1.025 57.439 56.400 0.023 0.000 0.800 466 E CB -0.231 29.484 29.700 0.025 0.000 0.756 466 E HN 0.679 nan 8.360 nan 0.000 0.449 467 I N 1.032 121.615 120.570 0.023 0.000 2.264 467 I HA -0.281 3.893 4.170 0.006 0.000 0.248 467 I C 2.193 178.322 176.117 0.019 0.000 1.111 467 I CA 1.096 62.410 61.300 0.022 0.000 1.382 467 I CB -0.142 37.869 38.000 0.019 0.000 1.060 467 I HN 0.117 nan 8.210 nan 0.000 0.418 468 I N -0.145 120.433 120.570 0.014 0.000 2.439 468 I HA -0.250 3.924 4.170 0.006 0.000 0.251 468 I C 2.584 178.709 176.117 0.014 0.000 1.139 468 I CA 1.007 62.312 61.300 0.009 0.000 1.438 468 I CB -0.343 37.659 38.000 0.003 0.000 1.085 468 I HN 0.309 nan 8.210 nan 0.000 0.427 469 Q N 0.628 120.441 119.800 0.022 0.000 2.224 469 Q HA -0.179 4.165 4.340 0.006 0.000 0.203 469 Q C 2.161 178.192 176.000 0.051 0.000 0.970 469 Q CA 1.231 57.053 55.803 0.031 0.000 0.865 469 Q CB 0.216 28.974 28.738 0.034 0.000 0.922 469 Q HN 0.360 nan 8.270 nan 0.000 0.445 470 L N -0.509 120.749 121.223 0.059 0.000 2.109 470 L HA -0.110 4.234 4.340 0.006 0.000 0.207 470 L C 2.190 179.092 176.870 0.053 0.000 1.086 470 L CA 0.997 55.894 54.840 0.094 0.000 0.760 470 L CB -0.620 41.484 42.059 0.076 0.000 0.910 470 L HN 0.047 nan 8.230 nan 0.000 0.437 471 V N -0.590 119.336 119.914 0.020 0.000 2.488 471 V HA -0.196 3.927 4.120 0.006 0.000 0.246 471 V C 1.986 178.067 176.094 -0.022 0.000 1.046 471 V CA 1.544 63.840 62.300 -0.006 0.000 1.053 471 V CB -0.683 31.137 31.823 -0.005 0.000 0.679 471 V HN 0.522 nan 8.190 nan 0.000 0.458 472 N N 0.757 119.448 118.700 -0.015 0.000 2.216 472 N HA -0.066 4.678 4.740 0.006 0.000 0.183 472 N C 1.804 177.284 175.510 -0.049 0.000 1.017 472 N CA 1.089 54.125 53.050 -0.024 0.000 0.861 472 N CB -0.218 38.262 38.487 -0.011 0.000 0.986 472 N HN 0.464 nan 8.380 nan 0.000 0.428 473 A N 1.101 123.885 122.820 -0.061 0.000 2.167 473 A HA -0.025 4.299 4.320 0.006 0.000 0.214 473 A C 0.534 177.950 177.584 -0.281 0.000 1.151 473 A CA 0.642 52.593 52.037 -0.145 0.000 0.735 473 A CB 0.109 19.050 19.000 -0.099 0.000 0.802 473 A HN 0.147 nan 8.150 nan 0.000 0.467 474 K N -1.246 119.044 120.400 -0.184 0.000 3.338 474 K HA -0.181 4.142 4.320 0.006 0.000 0.292 474 K C 0.160 176.648 176.600 -0.186 0.000 1.268 474 K CA 1.017 57.206 56.287 -0.162 0.000 0.853 474 K CB -2.368 30.045 32.500 -0.144 0.000 1.342 474 K HN 0.742 nan 8.250 nan 0.000 0.501 475 H N -0.174 118.883 119.070 -0.021 0.000 2.436 475 H HA 0.193 4.752 4.556 0.006 0.000 0.294 475 H C 1.077 176.389 175.328 -0.026 0.000 1.048 475 H CA 0.807 56.843 56.048 -0.020 0.000 1.353 475 H CB 0.420 30.174 29.762 -0.014 0.000 1.414 475 H HN 0.267 nan 8.280 nan 0.000 0.536 476 I N 1.950 122.564 120.570 0.073 0.000 2.498 476 I HA 0.231 4.404 4.170 0.006 0.000 0.290 476 I C -2.271 173.824 176.117 -0.037 0.000 1.032 476 I CA -2.237 59.073 61.300 0.017 0.000 1.073 476 I CB 2.402 40.414 38.000 0.021 0.000 1.251 476 I HN -0.212 nan 8.210 nan 0.000 0.426 477 P HA -0.000 nan 4.420 nan 0.000 0.264 477 P C 0.268 177.465 177.300 -0.172 0.000 1.183 477 P CA 0.160 63.170 63.100 -0.150 0.000 0.763 477 P CB 0.813 32.404 31.700 -0.181 0.000 0.807 478 A N 4.248 126.936 122.820 -0.219 0.000 1.821 478 A HA -0.198 4.125 4.320 0.006 0.000 0.215 478 A C 1.635 179.163 177.584 -0.093 0.000 1.216 478 A CA 1.682 53.645 52.037 -0.123 0.000 0.615 478 A CB -1.913 17.060 19.000 -0.045 0.000 0.862 478 A HN 0.692 nan 8.150 nan 0.000 0.450 479 Y N -0.661 119.636 120.300 -0.005 0.000 2.578 479 Y HA 0.291 4.847 4.550 0.009 0.000 0.297 479 Y C 0.783 176.683 175.900 -0.000 0.000 1.176 479 Y CA 0.519 58.615 58.100 -0.006 0.000 1.315 479 Y CB -0.350 38.106 38.460 -0.008 0.000 1.031 479 Y HN 0.131 nan 8.280 nan 0.000 0.524 480 K N 1.146 121.485 120.400 -0.101 0.000 2.969 480 K HA 0.270 4.594 4.320 0.006 0.000 0.222 480 K C 0.391 176.982 176.600 -0.014 0.000 1.172 480 K CA -0.016 56.250 56.287 -0.035 0.000 1.192 480 K CB 0.200 32.639 32.500 -0.102 0.000 1.111 480 K HN 0.469 nan 8.250 nan 0.000 0.457 481 L N -0.125 121.105 121.223 0.011 0.000 2.537 481 L HA 0.061 4.404 4.340 0.006 0.000 0.224 481 L C 1.112 177.999 176.870 0.029 0.000 1.065 481 L CA 0.522 55.370 54.840 0.013 0.000 0.860 481 L CB 0.522 42.587 42.059 0.010 0.000 1.086 481 L HN 0.144 nan 8.230 nan 0.000 0.482 482 E N -0.470 119.755 120.200 0.042 0.000 2.511 482 E HA -0.100 4.254 4.350 0.006 0.000 0.196 482 E C 1.847 178.485 176.600 0.063 0.000 1.066 482 E CA 0.903 57.334 56.400 0.052 0.000 0.871 482 E CB 0.049 29.778 29.700 0.049 0.000 0.863 482 E HN 0.448 nan 8.360 nan 0.000 0.520 483 T N -1.881 112.704 114.554 0.052 0.000 2.896 483 T HA -0.069 4.285 4.350 0.006 0.000 0.263 483 T C 1.554 176.278 174.700 0.040 0.000 1.050 483 T CA 0.416 62.546 62.100 0.050 0.000 1.140 483 T CB -0.085 68.808 68.868 0.041 0.000 0.877 483 T HN 0.023 nan 8.240 nan 0.000 0.457 484 L N 0.326 121.569 121.223 0.033 0.000 2.395 484 L HA 0.449 4.793 4.340 0.006 0.000 0.218 484 L C 1.030 177.919 176.870 0.032 0.000 1.130 484 L CA 0.613 55.471 54.840 0.029 0.000 0.826 484 L CB -0.560 41.513 42.059 0.024 0.000 0.941 484 L HN 0.380 nan 8.230 nan 0.000 0.451 489 E N 2.089 122.442 120.200 0.255 0.000 2.110 489 E HA -0.111 4.242 4.350 0.006 0.000 0.193 489 E C 2.105 178.829 176.600 0.207 0.000 0.988 489 E CA 1.121 57.675 56.400 0.257 0.000 0.804 489 E CB 0.290 30.150 29.700 0.267 0.000 0.745 489 E HN 0.236 nan 8.360 nan 0.000 0.458 490 R N -0.737 119.846 120.500 0.138 0.000 2.161 490 R HA 0.001 4.345 4.340 0.006 0.000 0.213 490 R C 2.256 178.581 176.300 0.042 0.000 1.055 490 R CA 0.873 57.030 56.100 0.094 0.000 0.996 490 R CB -0.177 30.161 30.300 0.065 0.000 0.901 490 R HN 0.275 nan 8.270 nan 0.000 0.456 491 G N 0.036 108.862 108.800 0.042 0.000 2.422 491 G HA2 -0.202 3.761 3.960 0.006 0.000 0.218 491 G HA3 -0.202 3.761 3.960 0.006 0.000 0.218 491 G C 1.313 176.174 174.900 -0.066 0.000 1.146 491 G CA 0.727 45.832 45.100 0.009 0.000 0.769 491 G HN 0.171 nan 8.290 nan 0.000 0.547 492 V N 0.726 120.565 119.914 -0.124 0.000 2.307 492 V HA -0.159 3.964 4.120 0.006 0.000 0.245 492 V C 3.028 178.949 176.094 -0.288 0.000 1.045 492 V CA 2.151 64.310 62.300 -0.234 0.000 1.024 492 V CB -0.289 31.333 31.823 -0.335 0.000 0.651 492 V HN 0.502 nan 8.190 nan 0.000 0.449 493 S N -0.240 115.310 115.700 -0.249 0.000 2.370 493 S HA -0.190 4.283 4.470 0.006 0.000 0.226 493 S C 1.894 176.386 174.600 -0.181 0.000 1.033 493 S CA 1.926 59.945 58.200 -0.302 0.000 1.011 493 S CB -0.380 62.799 63.200 -0.034 0.000 0.852 493 S HN 0.525 nan 8.310 nan 0.000 0.457 494 I N 0.587 121.097 120.570 -0.100 0.000 2.353 494 I HA -0.034 4.140 4.170 0.006 0.000 0.248 494 I C 2.774 178.848 176.117 -0.072 0.000 1.119 494 I CA 0.998 62.260 61.300 -0.063 0.000 1.417 494 I CB -0.269 37.715 38.000 -0.027 0.000 1.078 494 I HN 0.255 nan 8.210 nan 0.000 0.421 495 R N 1.035 121.480 120.500 -0.090 0.000 2.081 495 R HA -0.130 4.213 4.340 0.006 0.000 0.235 495 R C 2.433 178.673 176.300 -0.100 0.000 1.131 495 R CA 1.402 57.454 56.100 -0.080 0.000 0.960 495 R CB -0.038 30.210 30.300 -0.086 0.000 0.856 495 R HN 0.222 nan 8.270 nan 0.000 0.436 496 R N -0.244 120.160 120.500 -0.159 0.000 2.075 496 R HA -0.118 4.226 4.340 0.006 0.000 0.232 496 R C 2.477 178.705 176.300 -0.119 0.000 1.126 496 R CA 1.817 57.816 56.100 -0.167 0.000 0.963 496 R CB -0.200 29.931 30.300 -0.282 0.000 0.858 496 R HN 0.369 nan 8.270 nan 0.000 0.435 497 Q N 0.480 120.214 119.800 -0.110 0.000 2.046 497 Q HA -0.107 4.236 4.340 0.006 0.000 0.200 497 Q C 2.263 178.234 176.000 -0.049 0.000 0.975 497 Q CA 1.249 57.009 55.803 -0.071 0.000 0.836 497 Q CB -0.100 28.603 28.738 -0.057 0.000 0.896 497 Q HN 0.316 nan 8.270 nan 0.000 0.428 498 L N 0.275 121.473 121.223 -0.042 0.000 2.042 498 L HA -0.228 4.116 4.340 0.006 0.000 0.210 498 L C 2.368 179.223 176.870 -0.025 0.000 1.076 498 L CA 0.658 55.483 54.840 -0.025 0.000 0.749 498 L CB -0.407 41.643 42.059 -0.014 0.000 0.893 498 L HN 0.269 nan 8.230 nan 0.000 0.432 499 L N -1.124 120.077 121.223 -0.037 0.000 2.109 499 L HA -0.095 4.248 4.340 0.006 0.000 0.207 499 L C 2.515 179.365 176.870 -0.033 0.000 1.086 499 L CA 1.568 56.388 54.840 -0.034 0.000 0.760 499 L CB -0.390 41.642 42.059 -0.046 0.000 0.910 499 L HN 0.046 nan 8.230 nan 0.000 0.437 500 S N 0.254 115.929 115.700 -0.041 0.000 2.382 500 S HA -0.197 4.276 4.470 0.006 0.000 0.228 500 S C 1.720 176.304 174.600 -0.026 0.000 1.027 500 S CA 1.625 59.803 58.200 -0.037 0.000 0.991 500 S CB -0.312 62.861 63.200 -0.045 0.000 0.823 500 S HN 0.675 nan 8.310 nan 0.000 0.469 501 K N 1.320 121.706 120.400 -0.022 0.000 2.365 501 K HA 0.067 4.391 4.320 0.006 0.000 0.199 501 K C 1.411 178.004 176.600 -0.012 0.000 1.045 501 K CA 0.864 57.142 56.287 -0.016 0.000 0.962 501 K CB -0.112 32.380 32.500 -0.014 0.000 0.759 501 K HN 0.165 nan 8.250 nan 0.000 0.469 502 K N 0.925 121.317 120.400 -0.013 0.000 2.418 502 K HA 0.132 4.455 4.320 0.006 0.000 0.195 502 K C 0.356 176.950 176.600 -0.010 0.000 1.035 502 K CA 0.174 56.455 56.287 -0.010 0.000 1.003 502 K CB -0.029 32.465 32.500 -0.009 0.000 0.793 502 K HN 0.133 nan 8.250 nan 0.000 0.494 503 L N 1.013 122.228 121.223 -0.013 0.000 2.399 503 L HA 0.066 4.409 4.340 0.006 0.000 0.266 503 L C 1.825 178.690 176.870 -0.009 0.000 1.114 503 L CA -0.415 54.418 54.840 -0.012 0.000 0.804 503 L CB 1.361 43.411 42.059 -0.014 0.000 1.146 503 L HN 0.094 nan 8.230 nan 0.000 0.451 504 S N 0.006 115.702 115.700 -0.007 0.000 2.383 504 S HA -0.123 4.351 4.470 0.006 0.000 0.229 504 S C 0.750 175.347 174.600 -0.004 0.000 1.030 504 S CA 0.944 59.141 58.200 -0.004 0.000 1.002 504 S CB -0.047 63.151 63.200 -0.003 0.000 0.829 504 S HN 0.650 nan 8.310 nan 0.000 0.467 505 E N 1.856 122.053 120.200 -0.004 0.000 2.149 505 E HA 0.357 4.711 4.350 0.006 0.000 0.255 505 E C -2.435 174.161 176.600 -0.008 0.000 0.888 505 E CA -2.523 53.876 56.400 -0.003 0.000 0.742 505 E CB 1.758 31.459 29.700 0.003 0.000 1.164 505 E HN 0.152 nan 8.360 nan 0.000 0.422 506 P HA -0.078 nan 4.420 nan 0.000 0.236 506 P C 0.770 178.056 177.300 -0.023 0.000 1.172 506 P CA 0.769 63.858 63.100 -0.018 0.000 0.759 506 P CB 0.264 31.955 31.700 -0.016 0.000 0.843 507 S N -2.496 113.193 115.700 -0.019 0.000 2.575 507 S HA 0.092 4.566 4.470 0.006 0.000 0.237 507 S C 1.554 176.142 174.600 -0.020 0.000 0.975 507 S CA 0.098 58.281 58.200 -0.028 0.000 0.960 507 S CB -0.835 62.350 63.200 -0.025 0.000 0.822 507 S HN 0.115 nan 8.310 nan 0.000 0.472 508 S N 2.034 117.728 115.700 -0.009 0.000 2.423 508 S HA 0.110 4.584 4.470 0.006 0.000 0.231 508 S C 1.486 176.089 174.600 0.005 0.000 1.014 508 S CA 0.415 58.619 58.200 0.008 0.000 0.965 508 S CB -0.811 62.392 63.200 0.005 0.000 0.785 508 S HN 0.565 nan 8.310 nan 0.000 0.495 509 L N 1.275 122.484 121.223 -0.023 0.000 2.599 509 L HA 0.120 4.463 4.340 0.006 0.000 0.230 509 L C 2.702 179.541 176.870 -0.051 0.000 1.141 509 L CA 0.267 55.087 54.840 -0.034 0.000 0.877 509 L CB -0.561 41.462 42.059 -0.060 0.000 1.009 509 L HN 0.455 nan 8.230 nan 0.000 0.447 510 Q N 0.802 120.548 119.800 -0.089 0.000 2.062 510 Q HA -0.253 4.091 4.340 0.006 0.000 0.209 510 Q C 1.156 176.987 176.000 -0.282 0.000 0.996 510 Q CA 2.168 57.831 55.803 -0.233 0.000 0.859 510 Q CB -0.125 28.384 28.738 -0.381 0.000 0.920 510 Q HN 0.560 nan 8.270 nan 0.000 0.415 511 Y N -0.289 120.006 120.300 -0.008 0.000 2.532 511 Y HA 0.185 4.738 4.550 0.005 0.000 0.283 511 Y C -0.265 175.610 175.900 -0.041 0.000 1.181 511 Y CA -0.795 57.294 58.100 -0.017 0.000 1.256 511 Y CB 0.677 39.127 38.460 -0.016 0.000 1.112 511 Y HN 0.153 nan 8.280 nan 0.000 0.521 512 L N 3.218 124.470 121.223 0.049 0.000 2.295 512 L HA 0.459 4.802 4.340 0.006 0.000 0.288 512 L C -2.606 174.221 176.870 -0.071 0.000 1.079 512 L CA -2.375 52.449 54.840 -0.027 0.000 0.830 512 L CB 0.193 42.232 42.059 -0.033 0.000 1.200 512 L HN -0.163 nan 8.230 nan 0.000 0.438 513 P HA 0.117 nan 4.420 nan 0.000 0.269 513 P C -0.999 176.077 177.300 -0.374 0.000 1.215 513 P CA 0.374 63.249 63.100 -0.374 0.000 0.780 513 P CB 0.373 31.614 31.700 -0.765 0.000 0.898 514 Y N -0.915 119.283 120.300 -0.171 0.000 2.473 514 Y HA 0.319 4.873 4.550 0.006 0.000 0.291 514 Y C 0.368 176.539 175.900 0.453 0.000 1.042 514 Y CA -0.387 57.833 58.100 0.200 0.000 0.996 514 Y CB -0.097 38.433 38.460 0.117 0.000 1.385 514 Y HN -0.013 nan 8.280 nan 0.000 0.578 515 R N 2.947 123.156 120.500 -0.485 0.000 2.738 515 R HA 0.092 4.436 4.340 0.006 0.000 0.268 515 R C -0.564 175.775 176.300 0.065 0.000 1.062 515 R CA 0.835 56.734 56.100 -0.334 0.000 1.158 515 R CB -0.083 29.968 30.300 -0.415 0.000 1.046 515 R HN 0.345 nan 8.270 nan 0.000 0.493 516 D N 0.578 121.016 120.400 0.063 0.000 2.697 516 D HA -0.256 4.388 4.640 0.006 0.000 0.238 516 D C -1.208 175.138 176.300 0.077 0.000 1.152 516 D CA 1.323 55.361 54.000 0.063 0.000 0.666 516 D CB -1.017 39.804 40.800 0.035 0.000 1.037 516 D HN 0.439 nan 8.370 nan 0.000 0.423 517 Y N 0.229 120.463 120.300 -0.110 0.000 2.479 517 Y HA 0.322 4.876 4.550 0.006 0.000 0.338 517 Y C -0.529 175.141 175.900 -0.384 0.000 1.055 517 Y CA -1.258 56.629 58.100 -0.354 0.000 1.023 517 Y CB 1.200 39.279 38.460 -0.635 0.000 1.287 517 Y HN -0.158 nan 8.280 nan 0.000 0.447 518 N N 4.683 122.812 118.700 -0.951 0.000 2.406 518 N HA 0.026 4.770 4.740 0.006 0.000 0.269 518 N C -0.379 174.818 175.510 -0.522 0.000 1.210 518 N CA 0.578 53.285 53.050 -0.573 0.000 0.966 518 N CB -0.131 38.074 38.487 -0.471 0.000 1.293 518 N HN 0.742 nan 8.380 nan 0.000 0.491 519 Y N 0.423 120.734 120.300 0.019 0.000 2.490 519 Y HA -0.053 4.500 4.550 0.005 0.000 0.281 519 Y C 2.310 178.253 175.900 0.071 0.000 1.174 519 Y CA 0.265 58.434 58.100 0.114 0.000 1.295 519 Y CB 0.232 38.779 38.460 0.146 0.000 1.062 519 Y HN 0.570 nan 8.280 nan 0.000 0.522 520 S N -0.099 115.759 115.700 0.262 0.000 2.383 520 S HA -0.158 4.316 4.470 0.006 0.000 0.227 520 S C 1.659 176.342 174.600 0.138 0.000 1.026 520 S CA 1.021 59.394 58.200 0.289 0.000 0.981 520 S CB -0.733 62.581 63.200 0.191 0.000 0.818 520 S HN 0.507 nan 8.310 nan 0.000 0.472 521 L N 0.899 122.154 121.223 0.053 0.000 2.395 521 L HA 0.140 4.483 4.340 0.006 0.000 0.218 521 L C 2.302 179.199 176.870 0.045 0.000 1.130 521 L CA 0.258 55.114 54.840 0.026 0.000 0.826 521 L CB -0.306 41.738 42.059 -0.025 0.000 0.941 521 L HN 0.228 nan 8.230 nan 0.000 0.451 522 V N -1.187 118.773 119.914 0.075 0.000 2.725 522 V HA 0.003 4.127 4.120 0.006 0.000 0.247 522 V C 1.062 177.201 176.094 0.075 0.000 1.058 522 V CA 0.502 62.868 62.300 0.110 0.000 1.080 522 V CB -0.069 31.892 31.823 0.231 0.000 0.713 522 V HN 0.225 nan 8.190 nan 0.000 0.465 523 M N 0.766 120.382 119.600 0.026 0.000 2.188 523 M HA 0.485 4.969 4.480 0.006 0.000 0.354 523 M C 1.062 177.367 176.300 0.007 0.000 1.342 523 M CA 0.338 55.608 55.300 -0.051 0.000 1.117 523 M CB 0.015 32.434 32.600 -0.302 0.000 1.670 523 M HN 0.306 nan 8.290 nan 0.000 0.466 524 G N 3.281 112.088 108.800 0.011 0.000 2.323 524 G HA2 -0.020 3.943 3.960 0.006 0.000 0.292 524 G HA3 -0.020 3.943 3.960 0.006 0.000 0.292 524 G C 0.326 175.244 174.900 0.030 0.000 1.040 524 G CA 0.645 45.760 45.100 0.025 0.000 0.942 524 G HN 1.250 nan 8.290 nan 0.000 0.506 525 A N -2.844 119.994 122.820 0.030 0.000 1.429 525 A HA 0.379 4.703 4.320 0.006 0.000 0.212 525 A C 1.647 179.250 177.584 0.031 0.000 1.863 525 A CA 1.482 53.537 52.037 0.030 0.000 1.494 525 A CB -0.266 18.754 19.000 0.033 0.000 1.413 525 A HN 0.967 nan 8.150 nan 0.000 0.338 526 C N -0.682 118.642 119.300 0.040 0.000 3.270 526 C HA 0.629 5.093 4.460 0.006 0.000 0.369 526 C C 0.569 175.588 174.990 0.049 0.000 1.326 526 C CA 0.097 59.142 59.018 0.045 0.000 1.846 526 C CB -0.402 27.373 27.740 0.058 0.000 2.534 526 C HN 0.708 nan 8.230 nan 0.000 0.649 527 C N 0.845 120.175 119.300 0.050 0.000 3.283 527 C HA 0.583 5.046 4.460 0.006 0.000 0.359 527 C C -1.925 173.083 174.990 0.030 0.000 1.160 527 C CA -0.280 58.766 59.018 0.047 0.000 1.232 527 C CB 1.082 28.866 27.740 0.073 0.000 1.571 527 C HN 0.533 nan 8.230 nan 0.000 0.522 528 E N 1.057 121.266 120.200 0.015 0.000 2.359 528 E HA 0.508 4.861 4.350 0.006 0.000 0.266 528 E C -0.274 176.318 176.600 -0.012 0.000 0.920 528 E CA -0.577 55.822 56.400 -0.002 0.000 0.788 528 E CB 0.833 30.530 29.700 -0.005 0.000 1.279 528 E HN 0.701 nan 8.360 nan 0.000 0.438 529 N N -0.686 117.999 118.700 -0.025 0.000 2.714 529 N HA -0.173 4.571 4.740 0.006 0.000 0.252 529 N C -0.911 174.576 175.510 -0.040 0.000 1.014 529 N CA -0.060 52.969 53.050 -0.036 0.000 0.735 529 N CB -1.095 37.368 38.487 -0.039 0.000 0.924 529 N HN 0.069 nan 8.380 nan 0.000 0.540 530 V N 1.407 121.293 119.914 -0.047 0.000 2.521 530 V HA 0.062 4.186 4.120 0.006 0.000 0.286 530 V C 1.517 177.559 176.094 -0.086 0.000 1.034 530 V CA 0.431 62.709 62.300 -0.036 0.000 1.045 530 V CB 0.719 32.534 31.823 -0.013 0.000 0.974 530 V HN 0.385 nan 8.190 nan 0.000 0.480 531 I N 1.551 122.092 120.570 -0.049 0.000 4.009 531 I HA 0.766 4.940 4.170 0.006 0.000 0.331 531 I C 0.679 176.772 176.117 -0.040 0.000 1.462 531 I CA 0.249 61.494 61.300 -0.091 0.000 1.117 531 I CB 0.348 38.298 38.000 -0.084 0.000 1.091 531 I HN 0.738 nan 8.210 nan 0.000 0.410 532 G N 1.594 110.449 108.800 0.091 0.000 2.291 532 G HA2 0.171 4.134 3.960 0.006 0.000 0.249 532 G HA3 0.171 4.134 3.960 0.006 0.000 0.249 532 G C -1.793 173.247 174.900 0.233 0.000 1.340 532 G CA -0.242 44.983 45.100 0.209 0.000 1.017 532 G HN 0.482 nan 8.290 nan 0.000 0.470 533 Y N -2.646 117.659 120.300 0.007 0.000 2.581 533 Y HA 0.845 5.398 4.550 0.005 0.000 0.337 533 Y C -0.707 175.150 175.900 -0.071 0.000 1.108 533 Y CA -1.741 56.285 58.100 -0.123 0.000 1.033 533 Y CB 1.866 40.071 38.460 -0.425 0.000 1.318 533 Y HN 0.793 nan 8.280 nan 0.000 0.459 534 M N 4.342 124.000 119.600 0.097 0.000 2.066 534 M HA 0.586 5.069 4.480 0.006 0.000 0.340 534 M C -2.939 173.428 176.300 0.112 0.000 1.053 534 M CA -2.879 52.450 55.300 0.048 0.000 0.983 534 M CB 0.778 33.397 32.600 0.032 0.000 1.520 534 M HN 0.485 nan 8.290 nan 0.000 0.428 535 P HA 0.250 nan 4.420 nan 0.000 0.271 535 P C -1.182 176.157 177.300 0.066 0.000 1.233 535 P CA -0.126 63.045 63.100 0.119 0.000 0.764 535 P CB 0.178 31.949 31.700 0.119 0.000 0.825 536 I N 5.333 125.938 120.570 0.058 0.000 2.330 536 I HA 0.284 4.457 4.170 0.006 0.000 0.289 536 I C -2.076 174.063 176.117 0.037 0.000 1.001 536 I CA -3.425 57.900 61.300 0.041 0.000 1.193 536 I CB 0.554 38.577 38.000 0.038 0.000 1.345 536 I HN 0.154 nan 8.210 nan 0.000 0.461 537 P HA 0.065 nan 4.420 nan 0.000 0.264 537 P C -0.488 176.828 177.300 0.025 0.000 1.183 537 P CA 0.065 63.181 63.100 0.026 0.000 0.763 537 P CB 0.534 32.246 31.700 0.020 0.000 0.807 538 V N 3.653 123.582 119.914 0.025 0.000 2.350 538 V HA 0.548 4.672 4.120 0.006 0.000 0.285 538 V C 0.886 176.993 176.094 0.021 0.000 1.014 538 V CA -0.368 61.946 62.300 0.024 0.000 0.831 538 V CB 1.239 33.077 31.823 0.025 0.000 1.000 538 V HN 0.746 nan 8.190 nan 0.000 0.433 539 G N 2.591 111.403 108.800 0.020 0.000 2.522 539 G HA2 0.608 4.572 3.960 0.006 0.000 0.304 539 G HA3 0.608 4.572 3.960 0.006 0.000 0.304 539 G C -0.924 173.989 174.900 0.021 0.000 1.210 539 G CA -0.580 44.531 45.100 0.019 0.000 0.960 539 G HN 0.757 nan 8.290 nan 0.000 0.497 540 V N -0.433 119.494 119.914 0.021 0.000 2.531 540 V HA 0.774 4.897 4.120 0.006 0.000 0.301 540 V C -0.283 175.826 176.094 0.026 0.000 1.034 540 V CA -0.523 61.792 62.300 0.025 0.000 0.865 540 V CB 1.268 33.107 31.823 0.026 0.000 0.995 540 V HN 1.284 nan 8.190 nan 0.000 0.424 541 A N 4.852 127.689 122.820 0.029 0.000 2.273 541 A HA 1.016 5.340 4.320 0.006 0.000 0.315 541 A C 0.245 177.855 177.584 0.042 0.000 1.256 541 A CA 0.273 52.328 52.037 0.030 0.000 0.851 541 A CB 0.838 19.853 19.000 0.025 0.000 1.172 541 A HN 2.114 nan 8.150 nan 0.000 0.508 542 G N 1.963 110.787 108.800 0.040 0.000 2.322 542 G HA2 0.589 4.552 3.960 0.006 0.000 0.295 542 G HA3 0.589 4.552 3.960 0.006 0.000 0.295 542 G C -3.448 171.472 174.900 0.032 0.000 1.369 542 G CA -0.635 44.494 45.100 0.048 0.000 0.821 542 G HN 0.562 nan 8.290 nan 0.000 0.536 543 P HA 0.421 nan 4.420 nan 0.000 0.276 543 P C -0.756 176.579 177.300 0.059 0.000 1.230 543 P CA -0.371 62.752 63.100 0.037 0.000 0.776 543 P CB 1.775 33.481 31.700 0.009 0.000 0.888 544 L N 4.901 126.189 121.223 0.108 0.000 2.255 544 L HA 0.272 4.616 4.340 0.006 0.000 0.289 544 L C -0.626 176.343 176.870 0.165 0.000 1.046 544 L CA -0.462 54.459 54.840 0.135 0.000 0.816 544 L CB -0.080 42.080 42.059 0.168 0.000 1.197 544 L HN 0.368 nan 8.230 nan 0.000 0.427 545 C N 6.437 125.797 119.300 0.100 0.000 2.289 545 C HA 0.562 5.026 4.460 0.006 0.000 0.340 545 C C -0.061 174.997 174.990 0.113 0.000 1.152 545 C CA -0.660 58.406 59.018 0.079 0.000 1.650 545 C CB -0.984 26.779 27.740 0.038 0.000 2.203 545 C HN 0.695 nan 8.230 nan 0.000 0.511 546 L N 4.268 125.602 121.223 0.186 0.000 2.439 546 L HA 0.469 4.812 4.340 0.006 0.000 0.270 546 L C -0.393 176.603 176.870 0.209 0.000 0.972 546 L CA 0.473 55.434 54.840 0.202 0.000 0.836 546 L CB 0.988 43.198 42.059 0.252 0.000 1.255 546 L HN 0.677 nan 8.230 nan 0.000 0.404 547 D N 4.456 124.929 120.400 0.122 0.000 2.697 547 D HA -0.227 4.417 4.640 0.006 0.000 0.238 547 D C 0.155 176.501 176.300 0.077 0.000 1.152 547 D CA 1.278 55.337 54.000 0.098 0.000 0.666 547 D CB -0.453 40.415 40.800 0.113 0.000 1.037 547 D HN 0.968 nan 8.370 nan 0.000 0.423 548 E N -2.536 117.693 120.200 0.048 0.000 3.286 548 E HA -0.269 4.085 4.350 0.006 0.000 0.292 548 E C 0.243 176.828 176.600 -0.024 0.000 0.928 548 E CA 1.185 57.593 56.400 0.014 0.000 0.982 548 E CB -0.748 28.959 29.700 0.012 0.000 1.500 548 E HN 0.550 nan 8.360 nan 0.000 0.441 549 K N 0.110 120.486 120.400 -0.040 0.000 2.349 549 K HA 0.557 4.880 4.320 0.006 0.000 0.243 549 K C -0.415 176.012 176.600 -0.288 0.000 1.058 549 K CA -0.765 55.390 56.287 -0.220 0.000 0.871 549 K CB 1.560 33.843 32.500 -0.361 0.000 1.337 549 K HN -0.059 nan 8.250 nan 0.000 0.469 550 E N 1.269 121.155 120.200 -0.522 0.000 2.265 550 E HA 0.307 4.661 4.350 0.006 0.000 0.262 550 E C -1.433 174.864 176.600 -0.505 0.000 0.889 550 E CA -0.384 55.811 56.400 -0.341 0.000 0.789 550 E CB 1.311 30.904 29.700 -0.178 0.000 1.221 550 E HN 0.271 nan 8.360 nan 0.000 0.414 551 F N 1.242 121.194 119.950 0.002 0.000 2.522 551 F HA 0.307 4.838 4.527 0.007 0.000 0.324 551 F C 0.466 176.267 175.800 0.003 0.000 1.077 551 F CA -0.948 57.053 58.000 0.002 0.000 0.944 551 F CB 1.674 40.676 39.000 0.003 0.000 1.175 551 F HN 0.094 nan 8.300 nan 0.000 0.468 552 Q N 2.836 122.748 119.800 0.188 0.000 2.394 552 Q HA 0.382 4.725 4.340 0.006 0.000 0.259 552 Q C -0.964 175.100 176.000 0.106 0.000 1.021 552 Q CA -0.540 55.328 55.803 0.109 0.000 0.805 552 Q CB 2.140 30.916 28.738 0.062 0.000 1.226 552 Q HN 0.393 nan 8.270 nan 0.000 0.476 553 V N 5.411 125.376 119.914 0.085 0.000 2.385 553 V HA 0.271 4.395 4.120 0.006 0.000 0.269 553 V C -1.964 174.153 176.094 0.039 0.000 1.043 553 V CA -1.634 60.700 62.300 0.057 0.000 0.906 553 V CB 1.008 32.854 31.823 0.038 0.000 0.995 553 V HN 0.522 nan 8.190 nan 0.000 0.467 554 P HA 0.344 nan 4.420 nan 0.000 0.276 554 P C -0.874 176.442 177.300 0.026 0.000 1.230 554 P CA -0.223 62.895 63.100 0.029 0.000 0.776 554 P CB 0.794 32.511 31.700 0.028 0.000 0.888 555 M N 2.402 122.016 119.600 0.023 0.000 2.090 555 M HA 0.437 4.920 4.480 0.006 0.000 0.277 555 M C -0.462 175.850 176.300 0.020 0.000 0.935 555 M CA -0.660 54.652 55.300 0.019 0.000 0.966 555 M CB 2.364 34.970 32.600 0.009 0.000 1.635 555 M HN 0.269 nan 8.290 nan 0.000 0.446 556 A N 2.611 125.446 122.820 0.026 0.000 2.279 556 A HA 0.724 5.048 4.320 0.006 0.000 0.306 556 A C -0.082 177.514 177.584 0.021 0.000 1.300 556 A CA -0.157 51.896 52.037 0.026 0.000 0.925 556 A CB 0.478 19.498 19.000 0.034 0.000 1.152 556 A HN 0.752 nan 8.150 nan 0.000 0.544 557 T N 0.179 114.744 114.554 0.017 0.000 2.802 557 T HA 0.520 4.873 4.350 0.006 0.000 0.311 557 T C 0.470 175.178 174.700 0.013 0.000 1.405 557 T CA 0.357 62.464 62.100 0.012 0.000 1.016 557 T CB 1.335 70.207 68.868 0.007 0.000 1.352 557 T HN 0.990 nan 8.240 nan 0.000 0.498 558 T N -0.681 113.879 114.554 0.011 0.000 3.132 558 T HA 0.366 4.720 4.350 0.006 0.000 0.274 558 T C 0.293 174.998 174.700 0.008 0.000 1.011 558 T CA -0.284 61.821 62.100 0.009 0.000 0.899 558 T CB -0.052 68.820 68.868 0.007 0.000 1.089 558 T HN 0.612 nan 8.240 nan 0.000 0.543 559 E N 1.492 121.698 120.200 0.011 0.000 2.194 559 E HA 0.498 4.852 4.350 0.006 0.000 0.284 559 E C 0.621 177.231 176.600 0.016 0.000 1.035 559 E CA -0.711 55.697 56.400 0.014 0.000 0.836 559 E CB 0.430 30.142 29.700 0.019 0.000 1.070 559 E HN 0.456 nan 8.360 nan 0.000 0.401 560 G N 2.769 111.577 108.800 0.013 0.000 2.432 560 G HA2 0.063 4.027 3.960 0.006 0.000 0.239 560 G HA3 0.063 4.027 3.960 0.006 0.000 0.239 560 G C 0.526 175.437 174.900 0.018 0.000 1.291 560 G CA -0.016 45.092 45.100 0.013 0.000 0.863 560 G HN 0.960 nan 8.290 nan 0.000 0.560 561 C N 0.979 120.290 119.300 0.019 0.000 4.784 561 C HA -0.191 4.273 4.460 0.006 0.000 0.261 561 C C 2.312 177.323 174.990 0.035 0.000 1.492 561 C CA 0.578 59.610 59.018 0.022 0.000 1.622 561 C CB -2.192 25.559 27.740 0.018 0.000 1.855 561 C HN 0.857 nan 8.230 nan 0.000 0.662 562 L N 1.502 122.749 121.223 0.040 0.000 1.994 562 L HA -0.032 4.311 4.340 0.006 0.000 0.208 562 L C 2.305 179.201 176.870 0.044 0.000 1.071 562 L CA 2.631 57.505 54.840 0.058 0.000 0.745 562 L CB -0.710 41.376 42.059 0.044 0.000 0.892 562 L HN 0.308 nan 8.230 nan 0.000 0.431 563 V N 0.344 120.275 119.914 0.028 0.000 2.343 563 V HA -0.287 3.837 4.120 0.006 0.000 0.247 563 V C 2.843 178.953 176.094 0.026 0.000 1.051 563 V CA 1.643 63.956 62.300 0.022 0.000 1.036 563 V CB -1.507 30.327 31.823 0.018 0.000 0.654 563 V HN 0.626 nan 8.190 nan 0.000 0.451 564 A N -0.667 122.168 122.820 0.025 0.000 1.883 564 A HA -0.255 4.069 4.320 0.006 0.000 0.217 564 A C 2.570 180.171 177.584 0.028 0.000 1.186 564 A CA 2.384 54.434 52.037 0.023 0.000 0.624 564 A CB -0.848 18.163 19.000 0.018 0.000 0.822 564 A HN 0.479 nan 8.150 nan 0.000 0.444 565 S N -1.084 114.639 115.700 0.038 0.000 2.356 565 S HA -0.140 4.334 4.470 0.006 0.000 0.223 565 S C 2.083 176.717 174.600 0.057 0.000 1.032 565 S CA 2.156 60.385 58.200 0.048 0.000 1.005 565 S CB -0.644 62.597 63.200 0.068 0.000 0.867 565 S HN 0.626 nan 8.310 nan 0.000 0.449 566 T N 1.915 116.505 114.554 0.060 0.000 2.759 566 T HA -0.106 4.247 4.350 0.006 0.000 0.269 566 T C 1.726 176.446 174.700 0.033 0.000 1.042 566 T CA 1.632 63.758 62.100 0.044 0.000 1.140 566 T CB -0.706 68.173 68.868 0.019 0.000 0.864 566 T HN 0.494 nan 8.240 nan 0.000 0.455 567 N N 0.864 119.581 118.700 0.029 0.000 2.120 567 N HA -0.081 4.663 4.740 0.006 0.000 0.188 567 N C 1.914 177.438 175.510 0.024 0.000 1.024 567 N CA 1.116 54.181 53.050 0.025 0.000 0.852 567 N CB -0.153 38.348 38.487 0.022 0.000 1.003 567 N HN 0.297 nan 8.380 nan 0.000 0.424 568 R N -0.597 119.917 120.500 0.024 0.000 2.115 568 R HA -0.029 4.314 4.340 0.006 0.000 0.230 568 R C 2.037 178.349 176.300 0.021 0.000 1.111 568 R CA 1.403 57.515 56.100 0.020 0.000 0.976 568 R CB -0.524 29.786 30.300 0.017 0.000 0.870 568 R HN 0.318 nan 8.270 nan 0.000 0.445 569 G N 0.074 108.891 108.800 0.027 0.000 2.402 569 G HA2 -0.254 3.710 3.960 0.006 0.000 0.216 569 G HA3 -0.254 3.710 3.960 0.006 0.000 0.216 569 G C 1.501 176.414 174.900 0.023 0.000 1.162 569 G CA 0.862 45.978 45.100 0.027 0.000 0.777 569 G HN 0.408 nan 8.290 nan 0.000 0.539 570 C N 0.043 119.359 119.300 0.026 0.000 2.425 570 C HA 0.039 4.502 4.460 0.006 0.000 0.277 570 C C 2.836 177.841 174.990 0.025 0.000 1.280 570 C CA 0.974 60.009 59.018 0.029 0.000 1.744 570 C CB -0.636 27.125 27.740 0.035 0.000 1.989 570 C HN 0.490 nan 8.230 nan 0.000 0.491 571 R N 1.831 122.344 120.500 0.020 0.000 2.092 571 R HA -0.000 4.343 4.340 0.006 0.000 0.231 571 R C 2.066 178.374 176.300 0.014 0.000 1.119 571 R CA 2.033 58.142 56.100 0.016 0.000 0.970 571 R CB -0.766 29.542 30.300 0.014 0.000 0.864 571 R HN 0.426 nan 8.270 nan 0.000 0.440 572 A N 0.209 123.037 122.820 0.014 0.000 1.929 572 A HA -0.011 4.312 4.320 0.006 0.000 0.216 572 A C 2.278 179.869 177.584 0.012 0.000 1.176 572 A CA 1.349 53.393 52.037 0.011 0.000 0.628 572 A CB -0.473 18.533 19.000 0.010 0.000 0.816 572 A HN 0.351 nan 8.150 nan 0.000 0.444 573 I N -0.282 120.296 120.570 0.013 0.000 2.179 573 I HA -0.197 3.977 4.170 0.006 0.000 0.242 573 I C 2.713 178.841 176.117 0.018 0.000 1.088 573 I CA 1.174 62.483 61.300 0.014 0.000 1.357 573 I CB -0.561 37.449 38.000 0.017 0.000 1.051 573 I HN 0.393 nan 8.210 nan 0.000 0.409 574 G N 0.824 109.636 108.800 0.020 0.000 2.442 574 G HA2 -0.204 3.760 3.960 0.006 0.000 0.219 574 G HA3 -0.204 3.760 3.960 0.006 0.000 0.219 574 G C 1.648 176.556 174.900 0.014 0.000 1.141 574 G CA 0.519 45.629 45.100 0.018 0.000 0.763 574 G HN 0.301 nan 8.290 nan 0.000 0.554 575 L N 0.678 121.909 121.223 0.013 0.000 2.552 575 L HA 0.167 4.510 4.340 0.006 0.000 0.227 575 L C 2.383 179.261 176.870 0.013 0.000 1.146 575 L CA 0.417 55.264 54.840 0.011 0.000 0.858 575 L CB 0.190 42.254 42.059 0.010 0.000 0.969 575 L HN 0.303 nan 8.230 nan 0.000 0.451 576 G N -1.594 107.215 108.800 0.015 0.000 3.605 576 G HA2 0.368 4.332 3.960 0.006 0.000 0.277 576 G HA3 0.368 4.332 3.960 0.006 0.000 0.277 576 G C 1.112 176.024 174.900 0.021 0.000 1.093 576 G CA 0.361 45.472 45.100 0.018 0.000 0.821 576 G HN 0.355 nan 8.290 nan 0.000 0.532 577 G N -1.202 107.609 108.800 0.019 0.000 2.176 577 G HA2 0.262 4.225 3.960 0.006 0.000 0.253 577 G HA3 0.262 4.225 3.960 0.006 0.000 0.253 577 G C 0.997 175.911 174.900 0.023 0.000 0.979 577 G CA 0.561 45.673 45.100 0.020 0.000 0.641 577 G HN 2.182 nan 8.290 nan 0.000 0.530 578 G N -1.289 107.525 108.800 0.024 0.000 2.710 578 G HA2 0.484 4.448 3.960 0.006 0.000 0.668 578 G HA3 0.484 4.448 3.960 0.006 0.000 0.668 578 G C 0.087 175.005 174.900 0.030 0.000 1.320 578 G CA 0.784 45.902 45.100 0.030 0.000 0.860 578 G HN 2.227 nan 8.290 nan 0.000 0.538 579 A N -0.551 122.291 122.820 0.037 0.000 2.313 579 A HA 0.995 5.319 4.320 0.006 0.000 0.323 579 A C 0.301 177.909 177.584 0.039 0.000 1.133 579 A CA 0.476 52.530 52.037 0.028 0.000 0.847 579 A CB 1.694 20.705 19.000 0.019 0.000 1.308 579 A HN 1.991 nan 8.150 nan 0.000 0.475 580 S N -0.119 115.600 115.700 0.032 0.000 2.541 580 S HA 0.758 5.231 4.470 0.006 0.000 0.280 580 S C -0.542 174.074 174.600 0.026 0.000 1.112 580 S CA -0.311 57.911 58.200 0.037 0.000 0.925 580 S CB 1.656 64.882 63.200 0.042 0.000 1.067 580 S HN 1.449 nan 8.310 nan 0.000 0.479 581 S N 2.339 118.054 115.700 0.025 0.000 2.569 581 S HA 0.822 5.295 4.470 0.006 0.000 0.280 581 S C -1.542 173.065 174.600 0.011 0.000 1.111 581 S CA -1.067 57.140 58.200 0.011 0.000 0.887 581 S CB 1.569 64.768 63.200 -0.003 0.000 1.095 581 S HN 0.518 nan 8.310 nan 0.000 0.476 582 R N 1.280 121.782 120.500 0.003 0.000 2.574 582 R HA 0.469 4.813 4.340 0.006 0.000 0.288 582 R C -1.401 174.894 176.300 -0.008 0.000 1.004 582 R CA -0.724 55.377 56.100 0.001 0.000 0.895 582 R CB 1.843 32.145 30.300 0.002 0.000 1.191 582 R HN 0.635 nan 8.270 nan 0.000 0.444 583 V N 5.286 125.195 119.914 -0.009 0.000 2.439 583 V HA 0.089 4.213 4.120 0.006 0.000 0.271 583 V C 1.702 177.787 176.094 -0.016 0.000 1.040 583 V CA 0.151 62.443 62.300 -0.014 0.000 1.002 583 V CB 0.630 32.447 31.823 -0.011 0.000 1.000 583 V HN 0.632 nan 8.190 nan 0.000 0.477 584 L N 4.095 125.303 121.223 -0.025 0.000 2.307 584 L HA 0.465 4.808 4.340 0.006 0.000 0.211 584 L C 0.934 177.784 176.870 -0.032 0.000 1.099 584 L CA 0.896 55.718 54.840 -0.031 0.000 0.816 584 L CB -0.058 41.973 42.059 -0.047 0.000 0.952 584 L HN 0.760 nan 8.230 nan 0.000 0.455 585 A N -0.911 121.891 122.820 -0.030 0.000 2.610 585 A HA 0.625 4.949 4.320 0.006 0.000 0.291 585 A C -1.924 175.650 177.584 -0.017 0.000 1.086 585 A CA -0.397 51.624 52.037 -0.026 0.000 0.677 585 A CB 1.815 20.791 19.000 -0.040 0.000 1.278 585 A HN -0.045 nan 8.150 nan 0.000 0.414 586 D N -0.818 119.577 120.400 -0.007 0.000 2.738 586 D HA 0.546 5.190 4.640 0.006 0.000 0.218 586 D C -0.622 175.687 176.300 0.015 0.000 1.345 586 D CA 1.069 55.070 54.000 0.002 0.000 0.943 586 D CB 1.453 42.255 40.800 0.004 0.000 1.514 586 D HN 1.679 nan 8.370 nan 0.000 0.585 587 G N 2.210 111.022 108.800 0.020 0.000 2.219 587 G HA2 0.382 4.346 3.960 0.006 0.000 0.304 587 G HA3 0.382 4.346 3.960 0.006 0.000 0.304 587 G C -1.040 173.888 174.900 0.047 0.000 1.712 587 G CA -0.936 44.189 45.100 0.041 0.000 0.905 587 G HN 0.364 nan 8.290 nan 0.000 0.706 588 M N 2.170 121.810 119.600 0.067 0.000 2.228 588 M HA 0.756 5.240 4.480 0.006 0.000 0.326 588 M C 0.832 177.197 176.300 0.108 0.000 1.122 588 M CA -0.222 55.123 55.300 0.076 0.000 1.161 588 M CB 0.930 33.575 32.600 0.075 0.000 1.437 588 M HN 0.983 nan 8.290 nan 0.000 0.465 589 T N 1.552 116.170 114.554 0.106 0.000 2.906 589 T HA 0.858 5.211 4.350 0.006 0.000 0.295 589 T C -1.030 173.771 174.700 0.168 0.000 1.075 589 T CA -1.050 61.134 62.100 0.139 0.000 1.005 589 T CB 1.708 70.628 68.868 0.086 0.000 1.136 589 T HN 0.811 nan 8.240 nan 0.000 0.498 590 R N -0.189 120.454 120.500 0.239 0.000 2.564 590 R HA 0.641 4.985 4.340 0.006 0.000 0.284 590 R C -0.513 175.992 176.300 0.342 0.000 1.031 590 R CA -0.360 55.891 56.100 0.250 0.000 0.904 590 R CB 1.682 32.121 30.300 0.232 0.000 1.199 590 R HN 1.106 nan 8.270 nan 0.000 0.443 591 G N 5.146 114.133 108.800 0.311 0.000 4.519 591 G HA2 0.315 4.278 3.960 0.006 0.000 0.336 591 G HA3 0.315 4.278 3.960 0.006 0.000 0.336 591 G C -2.542 172.587 174.900 0.381 0.000 1.491 591 G CA -1.231 44.108 45.100 0.398 0.000 1.008 591 G HN 0.464 nan 8.290 nan 0.000 0.515 592 P HA 0.140 nan 4.420 nan 0.000 0.270 592 P C -0.101 177.290 177.300 0.151 0.000 1.223 592 P CA -0.130 63.112 63.100 0.236 0.000 0.785 592 P CB 2.265 34.104 31.700 0.232 0.000 0.923 593 V N 3.733 123.659 119.914 0.021 0.000 2.370 593 V HA 0.381 4.505 4.120 0.006 0.000 0.283 593 V C -0.061 175.926 176.094 -0.178 0.000 1.023 593 V CA -0.661 61.474 62.300 -0.275 0.000 0.857 593 V CB 1.093 32.705 31.823 -0.352 0.000 0.985 593 V HN 0.440 nan 8.190 nan 0.000 0.443 594 V N 5.649 125.438 119.914 -0.208 0.000 2.994 594 V HA 0.807 4.930 4.120 0.006 0.000 0.318 594 V C -0.510 175.485 176.094 -0.164 0.000 1.085 594 V CA -0.958 61.271 62.300 -0.118 0.000 0.998 594 V CB 2.155 33.952 31.823 -0.044 0.000 1.063 594 V HN 0.866 nan 8.190 nan 0.000 0.447 595 R N 2.675 123.113 120.500 -0.102 0.000 2.532 595 R HA 0.621 4.965 4.340 0.006 0.000 0.297 595 R C -1.600 174.653 176.300 -0.080 0.000 0.984 595 R CA -0.693 55.348 56.100 -0.097 0.000 0.884 595 R CB 1.974 32.232 30.300 -0.069 0.000 1.182 595 R HN 0.603 nan 8.270 nan 0.000 0.442 596 L N 3.191 124.360 121.223 -0.090 0.000 2.332 596 L HA 0.437 4.781 4.340 0.006 0.000 0.269 596 L C -1.360 175.476 176.870 -0.057 0.000 1.016 596 L CA -2.378 52.412 54.840 -0.083 0.000 0.809 596 L CB 1.270 43.260 42.059 -0.114 0.000 1.280 596 L HN 0.228 nan 8.230 nan 0.000 0.447 597 P HA -0.061 nan 4.420 nan 0.000 0.216 597 P C -0.268 177.015 177.300 -0.028 0.000 1.150 597 P CA 1.486 64.569 63.100 -0.029 0.000 0.837 597 P CB 0.350 32.037 31.700 -0.021 0.000 0.786 598 R N -2.550 117.929 120.500 -0.035 0.000 2.771 598 R HA 0.608 4.951 4.340 0.006 0.000 0.274 598 R C 0.934 177.210 176.300 -0.041 0.000 0.987 598 R CA -0.467 55.614 56.100 -0.030 0.000 0.908 598 R CB 1.054 31.341 30.300 -0.022 0.000 1.213 598 R HN -0.225 nan 8.270 nan 0.000 0.468 599 A N 0.601 123.401 122.820 -0.033 0.000 1.948 599 A HA -0.194 4.130 4.320 0.006 0.000 0.220 599 A C 1.736 179.295 177.584 -0.041 0.000 1.177 599 A CA 1.742 53.757 52.037 -0.036 0.000 0.636 599 A CB -0.824 18.162 19.000 -0.023 0.000 0.815 599 A HN 0.818 nan 8.150 nan 0.000 0.449 600 C N -0.304 118.977 119.300 -0.031 0.000 2.429 600 C HA -0.097 4.366 4.460 0.006 0.000 0.277 600 C C 2.333 177.298 174.990 -0.041 0.000 1.262 600 C CA 1.000 60.002 59.018 -0.027 0.000 1.733 600 C CB -1.132 26.600 27.740 -0.014 0.000 2.010 600 C HN 0.622 nan 8.230 nan 0.000 0.483 601 D N 1.214 121.582 120.400 -0.053 0.000 2.144 601 D HA -0.095 4.549 4.640 0.006 0.000 0.200 601 D C 2.298 178.504 176.300 -0.156 0.000 0.978 601 D CA 1.841 55.790 54.000 -0.085 0.000 0.833 601 D CB -0.583 40.174 40.800 -0.072 0.000 0.961 601 D HN 0.633 nan 8.370 nan 0.000 0.470 602 S N 1.163 116.784 115.700 -0.131 0.000 2.382 602 S HA -0.064 4.410 4.470 0.006 0.000 0.228 602 S C 2.228 176.745 174.600 -0.138 0.000 1.027 602 S CA 1.096 59.204 58.200 -0.153 0.000 0.991 602 S CB -0.307 62.824 63.200 -0.115 0.000 0.823 602 S HN 0.242 nan 8.310 nan 0.000 0.469 603 A N 1.743 124.507 122.820 -0.093 0.000 1.933 603 A HA -0.097 4.227 4.320 0.006 0.000 0.218 603 A C 2.190 179.736 177.584 -0.063 0.000 1.175 603 A CA 1.588 53.586 52.037 -0.065 0.000 0.628 603 A CB -0.840 18.137 19.000 -0.038 0.000 0.814 603 A HN 0.696 nan 8.150 nan 0.000 0.444 604 E N -0.229 119.921 120.200 -0.083 0.000 2.051 604 E HA -0.141 4.212 4.350 0.006 0.000 0.192 604 E C 1.835 178.361 176.600 -0.122 0.000 0.991 604 E CA 1.505 57.872 56.400 -0.054 0.000 0.799 604 E CB -0.113 29.563 29.700 -0.040 0.000 0.748 604 E HN 0.328 nan 8.360 nan 0.000 0.449 605 V N 1.434 121.120 119.914 -0.381 0.000 2.427 605 V HA -0.232 3.891 4.120 0.006 0.000 0.248 605 V C 2.459 178.507 176.094 -0.077 0.000 1.051 605 V CA 2.005 64.005 62.300 -0.500 0.000 1.048 605 V CB -0.490 30.930 31.823 -0.673 0.000 0.666 605 V HN 0.269 nan 8.190 nan 0.000 0.456 606 K N 0.450 120.808 120.400 -0.069 0.000 2.057 606 K HA -0.115 4.208 4.320 0.006 0.000 0.206 606 K C 2.182 178.799 176.600 0.029 0.000 1.050 606 K CA 1.402 57.676 56.287 -0.021 0.000 0.935 606 K CB -0.260 32.206 32.500 -0.056 0.000 0.715 606 K HN 0.409 nan 8.250 nan 0.000 0.439 607 A N 0.423 123.271 122.820 0.047 0.000 1.930 607 A HA -0.178 4.145 4.320 0.006 0.000 0.217 607 A C 1.896 179.559 177.584 0.132 0.000 1.175 607 A CA 1.267 53.345 52.037 0.068 0.000 0.627 607 A CB -0.945 18.097 19.000 0.070 0.000 0.815 607 A HN 0.720 nan 8.150 nan 0.000 0.443 608 W N 0.483 121.798 121.300 0.025 0.000 2.381 608 W HA -0.070 4.594 4.660 0.006 0.000 0.301 608 W C 1.596 178.151 176.519 0.060 0.000 1.205 608 W CA 1.604 59.000 57.345 0.087 0.000 1.285 608 W CB -0.177 29.430 29.460 0.245 0.000 1.133 608 W HN 0.228 nan 8.180 nan 0.000 0.521 609 L N 0.510 121.926 121.223 0.321 0.000 2.265 609 L HA -0.160 4.184 4.340 0.006 0.000 0.215 609 L C 2.019 178.876 176.870 -0.020 0.000 1.117 609 L CA 1.415 56.346 54.840 0.152 0.000 0.782 609 L CB -0.610 41.570 42.059 0.203 0.000 0.914 609 L HN 0.037 nan 8.230 nan 0.000 0.441 610 E N -0.760 119.413 120.200 -0.045 0.000 2.385 610 E HA -0.039 4.315 4.350 0.006 0.000 0.194 610 E C 0.805 177.330 176.600 -0.126 0.000 1.013 610 E CA 0.361 56.703 56.400 -0.097 0.000 0.866 610 E CB 0.184 29.841 29.700 -0.071 0.000 0.832 610 E HN 0.454 nan 8.360 nan 0.000 0.500 611 T N -0.737 113.722 114.554 -0.159 0.000 2.919 611 T HA 0.021 4.375 4.350 0.006 0.000 0.302 611 T C 1.441 176.035 174.700 -0.177 0.000 1.031 611 T CA 0.001 61.995 62.100 -0.177 0.000 1.127 611 T CB 1.621 70.351 68.868 -0.230 0.000 0.952 611 T HN 0.025 nan 8.240 nan 0.000 0.540 612 S N 1.657 117.290 115.700 -0.112 0.000 2.419 612 S HA -0.189 4.285 4.470 0.006 0.000 0.235 612 S C 1.682 176.249 174.600 -0.056 0.000 1.019 612 S CA 0.956 59.130 58.200 -0.043 0.000 0.982 612 S CB -0.480 62.703 63.200 -0.029 0.000 0.789 612 S HN 0.899 nan 8.310 nan 0.000 0.490 613 E N 1.604 121.710 120.200 -0.156 0.000 2.122 613 E HA 0.065 4.419 4.350 0.006 0.000 0.190 613 E C 2.216 178.585 176.600 -0.385 0.000 0.977 613 E CA 0.979 57.266 56.400 -0.189 0.000 0.820 613 E CB -1.239 28.377 29.700 -0.140 0.000 0.770 613 E HN 0.568 nan 8.360 nan 0.000 0.462 614 G N 1.114 109.471 108.800 -0.737 0.000 2.418 614 G HA2 -0.277 3.686 3.960 0.006 0.000 0.217 614 G HA3 -0.277 3.686 3.960 0.006 0.000 0.217 614 G C 1.367 175.811 174.900 -0.759 0.000 1.158 614 G CA 0.770 44.940 45.100 -1.550 0.000 0.771 614 G HN 0.281 nan 8.290 nan 0.000 0.545 615 F N 2.499 122.158 119.950 -0.485 0.000 2.134 615 F HA 0.098 4.628 4.527 0.005 0.000 0.299 615 F C 2.716 178.440 175.800 -0.127 0.000 1.097 615 F CA 1.154 59.017 58.000 -0.228 0.000 1.264 615 F CB -0.304 38.594 39.000 -0.170 0.000 1.001 615 F HN 0.221 nan 8.300 nan 0.000 0.479 616 A N -0.333 122.360 122.820 -0.213 0.000 1.930 616 A HA -0.085 4.239 4.320 0.006 0.000 0.217 616 A C 2.322 179.802 177.584 -0.174 0.000 1.175 616 A CA 1.725 53.628 52.037 -0.223 0.000 0.627 616 A CB -1.325 17.626 19.000 -0.081 0.000 0.815 616 A HN 0.259 nan 8.150 nan 0.000 0.443 617 V N 0.550 120.387 119.914 -0.129 0.000 2.343 617 V HA -0.226 3.898 4.120 0.006 0.000 0.247 617 V C 2.386 178.505 176.094 0.042 0.000 1.051 617 V CA 1.718 64.014 62.300 -0.007 0.000 1.036 617 V CB -0.574 31.267 31.823 0.030 0.000 0.654 617 V HN 0.515 nan 8.190 nan 0.000 0.451 618 I N 0.141 120.722 120.570 0.018 0.000 2.353 618 I HA -0.175 3.999 4.170 0.006 0.000 0.248 618 I C 2.370 178.496 176.117 0.016 0.000 1.119 618 I CA 1.573 62.940 61.300 0.112 0.000 1.417 618 I CB -1.173 36.949 38.000 0.204 0.000 1.078 618 I HN 0.379 nan 8.210 nan 0.000 0.421 619 K N 1.160 121.402 120.400 -0.263 0.000 2.097 619 K HA -0.208 4.115 4.320 0.006 0.000 0.205 619 K C 2.096 178.674 176.600 -0.037 0.000 1.050 619 K CA 1.419 57.530 56.287 -0.294 0.000 0.938 619 K CB 0.025 32.129 32.500 -0.659 0.000 0.718 619 K HN 0.268 nan 8.250 nan 0.000 0.442 620 E N -0.242 119.939 120.200 -0.031 0.000 2.072 620 E HA -0.138 4.216 4.350 0.006 0.000 0.190 620 E C 1.735 178.373 176.600 0.063 0.000 0.982 620 E CA 0.868 57.281 56.400 0.021 0.000 0.803 620 E CB -0.080 29.630 29.700 0.016 0.000 0.755 620 E HN 0.436 nan 8.360 nan 0.000 0.453 621 A N 0.298 123.172 122.820 0.090 0.000 1.969 621 A HA -0.142 4.181 4.320 0.006 0.000 0.218 621 A C 1.891 179.534 177.584 0.098 0.000 1.169 621 A CA 0.922 53.017 52.037 0.096 0.000 0.635 621 A CB -0.650 18.425 19.000 0.126 0.000 0.810 621 A HN 0.481 nan 8.150 nan 0.000 0.445 622 F N 0.856 120.806 119.950 -0.001 0.000 2.149 622 F HA -0.073 4.457 4.527 0.005 0.000 0.294 622 F C 1.479 177.278 175.800 -0.002 0.000 1.095 622 F CA 1.760 59.755 58.000 -0.008 0.000 1.276 622 F CB 0.021 39.040 39.000 0.031 0.000 1.023 622 F HN 0.196 nan 8.300 nan 0.000 0.480 623 D N -0.309 120.236 120.400 0.241 0.000 2.310 623 D HA -0.121 4.522 4.640 0.006 0.000 0.212 623 D C 2.426 178.737 176.300 0.017 0.000 0.965 623 D CA 1.221 55.306 54.000 0.141 0.000 0.879 623 D CB -0.415 40.464 40.800 0.132 0.000 0.921 623 D HN 0.369 nan 8.370 nan 0.000 0.510 624 S N -0.385 115.311 115.700 -0.006 0.000 2.453 624 S HA -0.133 4.341 4.470 0.006 0.000 0.231 624 S C 1.952 176.515 174.600 -0.062 0.000 1.005 624 S CA 1.447 59.631 58.200 -0.027 0.000 0.949 624 S CB -0.650 62.543 63.200 -0.012 0.000 0.774 624 S HN 0.317 nan 8.310 nan 0.000 0.510 625 T N -1.599 112.888 114.554 -0.111 0.000 3.055 625 T HA 0.252 4.606 4.350 0.006 0.000 0.265 625 T C 0.721 175.359 174.700 -0.103 0.000 1.111 625 T CA 0.535 62.558 62.100 -0.128 0.000 1.118 625 T CB -0.227 68.516 68.868 -0.208 0.000 0.909 625 T HN 0.437 nan 8.240 nan 0.000 0.501 626 S N 0.117 115.761 115.700 -0.093 0.000 2.552 626 S HA 0.377 4.851 4.470 0.006 0.000 0.272 626 S C 0.700 175.251 174.600 -0.081 0.000 1.150 626 S CA -0.869 57.292 58.200 -0.065 0.000 0.849 626 S CB 1.525 64.717 63.200 -0.013 0.000 1.113 626 S HN 0.439 nan 8.310 nan 0.000 0.458 627 R N 1.556 121.943 120.500 -0.189 0.000 2.115 627 R HA 0.065 4.409 4.340 0.006 0.000 0.226 627 R C 0.979 177.115 176.300 -0.273 0.000 1.100 627 R CA 1.531 57.456 56.100 -0.291 0.000 0.980 627 R CB -0.647 29.376 30.300 -0.461 0.000 0.875 627 R HN 0.584 nan 8.270 nan 0.000 0.445 628 F N 1.940 121.903 119.950 0.022 0.000 2.615 628 F HA 0.258 4.788 4.527 0.006 0.000 0.297 628 F C 1.291 177.137 175.800 0.076 0.000 1.124 628 F CA -0.096 57.929 58.000 0.041 0.000 1.451 628 F CB 0.112 39.132 39.000 0.033 0.000 1.103 628 F HN 0.042 nan 8.300 nan 0.000 0.569 629 A N 1.976 124.924 122.820 0.213 0.000 2.489 629 A HA 0.238 4.562 4.320 0.006 0.000 0.289 629 A C 0.447 178.200 177.584 0.281 0.000 1.216 629 A CA 0.004 52.191 52.037 0.251 0.000 0.883 629 A CB -0.401 18.639 19.000 0.066 0.000 1.110 629 A HN 0.406 nan 8.150 nan 0.000 0.523 630 R N 3.726 124.408 120.500 0.303 0.000 2.487 630 R HA 0.375 4.718 4.340 0.006 0.000 0.288 630 R C -1.335 175.066 176.300 0.169 0.000 1.394 630 R CA -0.696 55.529 56.100 0.208 0.000 1.155 630 R CB 0.456 30.848 30.300 0.152 0.000 1.156 630 R HN 0.623 nan 8.270 nan 0.000 0.553 631 L N 3.810 125.096 121.223 0.104 0.000 2.477 631 L HA 0.111 4.455 4.340 0.006 0.000 0.272 631 L C -0.028 176.896 176.870 0.090 0.000 1.157 631 L CA 0.843 55.617 54.840 -0.110 0.000 0.889 631 L CB 0.888 42.727 42.059 -0.365 0.000 1.158 631 L HN 0.644 nan 8.230 nan 0.000 0.473 632 Q N 3.404 123.257 119.800 0.088 0.000 2.177 632 Q HA 0.299 4.643 4.340 0.006 0.000 0.183 632 Q C -0.329 175.762 176.000 0.152 0.000 1.040 632 Q CA -0.894 54.984 55.803 0.125 0.000 1.089 632 Q CB 0.539 29.307 28.738 0.050 0.000 1.130 632 Q HN 0.460 nan 8.270 nan 0.000 0.575 633 K N 0.815 121.200 120.400 -0.026 0.000 2.451 633 K HA 0.038 4.361 4.320 0.006 0.000 0.280 633 K C -0.730 175.795 176.600 -0.125 0.000 1.020 633 K CA -0.242 55.904 56.287 -0.235 0.000 1.008 633 K CB 0.200 32.560 32.500 -0.234 0.000 0.917 633 K HN 0.189 nan 8.250 nan 0.000 0.478 634 L N 3.280 124.400 121.223 -0.173 0.000 2.416 634 L HA 0.086 4.430 4.340 0.006 0.000 0.272 634 L C -0.219 176.624 176.870 -0.045 0.000 1.161 634 L CA 0.365 55.148 54.840 -0.096 0.000 0.845 634 L CB 0.275 42.283 42.059 -0.085 0.000 1.119 634 L HN 0.523 nan 8.230 nan 0.000 0.464 635 H N 1.599 120.620 119.070 -0.082 0.000 2.539 635 H HA 0.639 5.199 4.556 0.005 0.000 0.332 635 H C -0.672 174.714 175.328 0.097 0.000 1.031 635 H CA -0.379 55.669 56.048 0.000 0.000 1.206 635 H CB 1.069 30.838 29.762 0.012 0.000 1.446 635 H HN 0.715 nan 8.280 nan 0.000 0.496 636 T N 1.502 115.822 114.554 -0.391 0.000 2.907 636 T HA 0.605 4.959 4.350 0.006 0.000 0.292 636 T C -0.683 173.837 174.700 -0.299 0.000 1.043 636 T CA -1.069 60.900 62.100 -0.217 0.000 1.003 636 T CB 1.680 70.457 68.868 -0.152 0.000 1.084 636 T HN 0.487 nan 8.240 nan 0.000 0.483 637 S N 1.139 116.699 115.700 -0.234 0.000 2.572 637 S HA 0.638 5.111 4.470 0.006 0.000 0.274 637 S C -1.130 173.418 174.600 -0.087 0.000 1.150 637 S CA -0.881 57.201 58.200 -0.197 0.000 0.944 637 S CB 0.649 63.677 63.200 -0.286 0.000 1.071 637 S HN 0.752 nan 8.310 nan 0.000 0.479 638 I N 3.307 123.849 120.570 -0.045 0.000 2.437 638 I HA 0.682 4.856 4.170 0.006 0.000 0.298 638 I C 0.084 176.221 176.117 0.034 0.000 0.984 638 I CA -0.641 60.657 61.300 -0.002 0.000 1.214 638 I CB 1.835 39.815 38.000 -0.033 0.000 1.365 638 I HN 0.805 nan 8.210 nan 0.000 0.469 639 A N 4.865 127.735 122.820 0.084 0.000 2.745 639 A HA 0.656 4.980 4.320 0.006 0.000 0.301 639 A C 0.252 177.865 177.584 0.049 0.000 1.188 639 A CA 0.125 52.209 52.037 0.079 0.000 0.746 639 A CB 0.408 19.494 19.000 0.144 0.000 1.207 639 A HN 1.080 nan 8.150 nan 0.000 0.432 640 G N 2.888 111.697 108.800 0.016 0.000 2.556 640 G HA2 -0.365 3.599 3.960 0.006 0.000 0.283 640 G HA3 -0.365 3.599 3.960 0.006 0.000 0.283 640 G C 1.070 175.958 174.900 -0.019 0.000 1.177 640 G CA 0.773 45.873 45.100 -0.000 0.000 0.978 640 G HN 1.628 nan 8.290 nan 0.000 0.554 641 R N 1.284 121.768 120.500 -0.027 0.000 2.313 641 R HA 0.117 4.461 4.340 0.006 0.000 0.199 641 R C 0.105 176.356 176.300 -0.082 0.000 0.958 641 R CA 0.593 56.662 56.100 -0.052 0.000 1.047 641 R CB -0.337 29.936 30.300 -0.046 0.000 0.955 641 R HN 0.374 nan 8.270 nan 0.000 0.481 642 N N 1.741 120.393 118.700 -0.080 0.000 2.497 642 N HA 0.124 4.868 4.740 0.006 0.000 0.271 642 N C -1.130 174.260 175.510 -0.199 0.000 1.142 642 N CA -0.264 52.675 53.050 -0.184 0.000 0.965 642 N CB 1.321 39.711 38.487 -0.162 0.000 1.077 642 N HN 0.102 nan 8.380 nan 0.000 0.462 643 L N 3.424 124.464 121.223 -0.304 0.000 2.333 643 L HA 0.452 4.795 4.340 0.006 0.000 0.280 643 L C -1.620 175.017 176.870 -0.388 0.000 1.004 643 L CA -0.736 53.962 54.840 -0.237 0.000 0.820 643 L CB 0.572 42.533 42.059 -0.164 0.000 1.247 643 L HN 0.405 nan 8.230 nan 0.000 0.416 644 Y N 5.701 125.869 120.300 -0.219 0.000 2.331 644 Y HA 0.607 5.159 4.550 0.003 0.000 0.338 644 Y C -0.117 175.681 175.900 -0.169 0.000 0.992 644 Y CA -0.507 57.438 58.100 -0.259 0.000 1.121 644 Y CB 1.302 39.361 38.460 -0.667 0.000 1.184 644 Y HN 0.389 nan 8.280 nan 0.000 0.469 645 I N 4.139 124.792 120.570 0.139 0.000 2.410 645 I HA 0.393 4.567 4.170 0.006 0.000 0.286 645 I C -0.246 175.986 176.117 0.193 0.000 1.009 645 I CA -0.802 60.539 61.300 0.068 0.000 1.111 645 I CB 1.592 39.565 38.000 -0.046 0.000 1.262 645 I HN 0.468 nan 8.210 nan 0.000 0.443 646 R N 6.342 126.968 120.500 0.210 0.000 2.235 646 R HA 0.414 4.757 4.340 0.006 0.000 0.338 646 R C -1.254 175.057 176.300 0.019 0.000 1.087 646 R CA -0.468 55.766 56.100 0.222 0.000 0.948 646 R CB 0.360 30.796 30.300 0.225 0.000 1.099 646 R HN 0.354 nan 8.270 nan 0.000 0.483 647 F N 2.452 122.485 119.950 0.139 0.000 2.410 647 F HA 0.223 4.752 4.527 0.004 0.000 0.348 647 F C 0.624 176.439 175.800 0.024 0.000 1.106 647 F CA 0.142 58.167 58.000 0.042 0.000 1.163 647 F CB 1.368 40.421 39.000 0.088 0.000 1.129 647 F HN 0.388 nan 8.300 nan 0.000 0.516 648 Q N 2.481 122.339 119.800 0.098 0.000 2.347 648 Q HA 0.632 4.975 4.340 0.006 0.000 0.271 648 Q C -1.279 174.748 176.000 0.044 0.000 1.064 648 Q CA -0.553 55.298 55.803 0.081 0.000 0.800 648 Q CB 2.128 30.892 28.738 0.044 0.000 1.304 648 Q HN 0.715 nan 8.270 nan 0.000 0.438 649 S N 2.430 118.205 115.700 0.125 0.000 2.567 649 S HA 0.523 4.996 4.470 0.006 0.000 0.270 649 S C -1.277 173.415 174.600 0.154 0.000 1.152 649 S CA -0.779 57.517 58.200 0.160 0.000 0.835 649 S CB 1.282 64.677 63.200 0.324 0.000 1.115 649 S HN 0.713 nan 8.310 nan 0.000 0.459 650 R N 0.922 121.504 120.500 0.137 0.000 2.801 650 R HA 0.393 4.736 4.340 0.006 0.000 0.273 650 R C 0.352 176.726 176.300 0.124 0.000 1.080 650 R CA 0.523 56.684 56.100 0.103 0.000 1.197 650 R CB 0.458 30.814 30.300 0.094 0.000 1.109 650 R HN 0.802 nan 8.270 nan 0.000 0.535 651 S N -1.144 114.575 115.700 0.032 0.000 3.041 651 S HA 0.242 4.715 4.470 0.006 0.000 0.250 651 S C 0.686 175.074 174.600 -0.353 0.000 0.898 651 S CA -0.176 58.007 58.200 -0.027 0.000 1.100 651 S CB 0.647 63.841 63.200 -0.009 0.000 1.149 651 S HN 1.095 nan 8.310 nan 0.000 0.540 652 G N 3.017 111.535 108.800 -0.470 0.000 2.583 652 G HA2 -0.324 3.639 3.960 0.006 0.000 0.292 652 G HA3 -0.324 3.639 3.960 0.006 0.000 0.292 652 G C 0.145 174.787 174.900 -0.429 0.000 1.203 652 G CA 0.758 45.355 45.100 -0.837 0.000 0.987 652 G HN 0.452 nan 8.290 nan 0.000 0.554 653 D N 1.766 121.910 120.400 -0.426 0.000 2.367 653 D HA 0.392 5.036 4.640 0.006 0.000 0.207 653 D C 1.552 177.740 176.300 -0.187 0.000 1.034 653 D CA 0.811 54.675 54.000 -0.227 0.000 0.861 653 D CB 0.165 40.866 40.800 -0.166 0.000 0.943 653 D HN 0.766 nan 8.370 nan 0.000 0.515 654 A N 1.187 123.875 122.820 -0.221 0.000 2.366 654 A HA 0.112 4.436 4.320 0.006 0.000 0.249 654 A C 1.351 178.872 177.584 -0.105 0.000 1.084 654 A CA -0.261 51.692 52.037 -0.140 0.000 0.794 654 A CB 0.715 19.643 19.000 -0.120 0.000 1.034 654 A HN 0.001 nan 8.150 nan 0.000 0.491 655 M N 1.017 120.571 119.600 -0.077 0.000 2.175 655 M HA 0.009 4.493 4.480 0.006 0.000 0.264 655 M C 1.288 177.574 176.300 -0.024 0.000 1.063 655 M CA 2.372 57.639 55.300 -0.055 0.000 1.119 655 M CB -0.717 31.849 32.600 -0.056 0.000 1.377 655 M HN 1.678 nan 8.290 nan 0.000 0.415 656 G N -0.260 108.530 108.800 -0.018 0.000 2.131 656 G HA2 -0.200 3.764 3.960 0.006 0.000 0.201 656 G HA3 -0.200 3.764 3.960 0.006 0.000 0.201 656 G C 0.656 175.576 174.900 0.034 0.000 1.000 656 G CA 0.517 45.622 45.100 0.008 0.000 0.680 656 G HN 0.382 nan 8.290 nan 0.000 0.514 657 M N 0.185 119.801 119.600 0.028 0.000 2.098 657 M HA 0.008 4.492 4.480 0.006 0.000 0.262 657 M C 2.339 178.659 176.300 0.033 0.000 1.072 657 M CA 1.412 56.737 55.300 0.041 0.000 1.133 657 M CB -0.995 31.626 32.600 0.036 0.000 1.344 657 M HN 0.256 nan 8.290 nan 0.000 0.414 658 N N 0.391 119.102 118.700 0.018 0.000 2.166 658 N HA -0.133 4.611 4.740 0.006 0.000 0.186 658 N C 1.706 177.212 175.510 -0.006 0.000 1.019 658 N CA 1.042 54.096 53.050 0.007 0.000 0.856 658 N CB -0.320 38.169 38.487 0.005 0.000 0.993 658 N HN 0.329 nan 8.380 nan 0.000 0.426 659 M N 0.683 120.284 119.600 0.002 0.000 2.086 659 M HA -0.096 4.388 4.480 0.006 0.000 0.261 659 M C 1.565 177.833 176.300 -0.052 0.000 1.067 659 M CA 1.271 56.563 55.300 -0.013 0.000 1.116 659 M CB -0.213 32.406 32.600 0.031 0.000 1.348 659 M HN -0.026 nan 8.290 nan 0.000 0.407 660 I N -0.198 120.385 120.570 0.023 0.000 2.394 660 I HA -0.191 3.983 4.170 0.006 0.000 0.251 660 I C 2.364 178.492 176.117 0.018 0.000 1.136 660 I CA 0.955 62.310 61.300 0.091 0.000 1.425 660 I CB -1.335 36.789 38.000 0.208 0.000 1.079 660 I HN 0.296 nan 8.210 nan 0.000 0.425 661 S N 0.478 116.178 115.700 0.001 0.000 2.383 661 S HA -0.151 4.322 4.470 0.006 0.000 0.227 661 S C 2.026 176.576 174.600 -0.084 0.000 1.026 661 S CA 1.155 59.344 58.200 -0.017 0.000 0.981 661 S CB 0.016 63.218 63.200 0.003 0.000 0.818 661 S HN 0.367 nan 8.310 nan 0.000 0.472 662 K N 0.462 120.792 120.400 -0.117 0.000 2.001 662 K HA -0.055 4.269 4.320 0.006 0.000 0.208 662 K C 2.308 178.754 176.600 -0.256 0.000 1.048 662 K CA 1.184 57.381 56.287 -0.150 0.000 0.932 662 K CB -0.578 31.842 32.500 -0.132 0.000 0.715 662 K HN 0.388 nan 8.250 nan 0.000 0.437 663 G N -0.117 108.406 108.800 -0.462 0.000 2.432 663 G HA2 -0.227 3.736 3.960 0.006 0.000 0.219 663 G HA3 -0.227 3.736 3.960 0.006 0.000 0.219 663 G C 1.418 175.991 174.900 -0.546 0.000 1.135 663 G CA 1.357 45.938 45.100 -0.866 0.000 0.767 663 G HN 0.284 nan 8.290 nan 0.000 0.550 664 T N 0.505 114.858 114.554 -0.335 0.000 2.737 664 T HA -0.039 4.315 4.350 0.006 0.000 0.265 664 T C 2.177 176.710 174.700 -0.278 0.000 1.038 664 T CA 1.346 63.201 62.100 -0.408 0.000 1.144 664 T CB -0.132 68.561 68.868 -0.293 0.000 0.866 664 T HN 0.415 nan 8.240 nan 0.000 0.434 665 E N 0.476 120.579 120.200 -0.161 0.000 2.110 665 E HA -0.147 4.206 4.350 0.006 0.000 0.193 665 E C 2.243 178.806 176.600 -0.063 0.000 0.988 665 E CA 0.984 57.334 56.400 -0.085 0.000 0.804 665 E CB -0.034 29.627 29.700 -0.064 0.000 0.745 665 E HN 0.210 nan 8.360 nan 0.000 0.458 666 K N 0.777 121.126 120.400 -0.085 0.000 2.103 666 K HA -0.057 4.267 4.320 0.006 0.000 0.204 666 K C 1.819 178.428 176.600 0.016 0.000 1.052 666 K CA 1.161 57.423 56.287 -0.042 0.000 0.945 666 K CB -0.161 32.297 32.500 -0.070 0.000 0.722 666 K HN 0.078 nan 8.250 nan 0.000 0.443 667 A N 0.626 123.451 122.820 0.009 0.000 1.902 667 A HA -0.093 4.231 4.320 0.006 0.000 0.217 667 A C 2.096 179.784 177.584 0.174 0.000 1.181 667 A CA 1.423 53.534 52.037 0.123 0.000 0.623 667 A CB -0.640 18.442 19.000 0.135 0.000 0.818 667 A HN 0.312 nan 8.150 nan 0.000 0.443 668 L N -1.062 120.225 121.223 0.106 0.000 2.156 668 L HA -0.106 4.238 4.340 0.006 0.000 0.208 668 L C 2.818 179.793 176.870 0.174 0.000 1.095 668 L CA 1.154 56.097 54.840 0.173 0.000 0.770 668 L CB -0.465 41.671 42.059 0.127 0.000 0.914 668 L HN 0.387 nan 8.230 nan 0.000 0.439 669 S N 0.100 115.864 115.700 0.108 0.000 2.359 669 S HA -0.230 4.244 4.470 0.006 0.000 0.224 669 S C 2.012 176.705 174.600 0.156 0.000 1.035 669 S CA 1.711 59.965 58.200 0.090 0.000 1.018 669 S CB -0.043 63.175 63.200 0.030 0.000 0.876 669 S HN 0.219 nan 8.310 nan 0.000 0.448 670 K N 1.288 121.792 120.400 0.175 0.000 2.057 670 K HA 0.014 4.338 4.320 0.006 0.000 0.207 670 K C 1.871 178.657 176.600 0.310 0.000 1.049 670 K CA 1.176 57.605 56.287 0.237 0.000 0.931 670 K CB -0.859 31.788 32.500 0.244 0.000 0.714 670 K HN 0.312 nan 8.250 nan 0.000 0.440 671 L N 0.619 122.012 121.223 0.283 0.000 2.201 671 L HA -0.114 4.230 4.340 0.006 0.000 0.212 671 L C 2.221 179.236 176.870 0.241 0.000 1.105 671 L CA 1.788 56.778 54.840 0.248 0.000 0.775 671 L CB -0.663 41.559 42.059 0.271 0.000 0.913 671 L HN 0.451 nan 8.230 nan 0.000 0.440 672 H N -0.310 118.844 119.070 0.140 0.000 2.491 672 H HA -0.082 4.477 4.556 0.005 0.000 0.290 672 H C 1.757 177.104 175.328 0.032 0.000 1.050 672 H CA 1.528 57.630 56.048 0.091 0.000 1.309 672 H CB 0.463 30.263 29.762 0.062 0.000 1.392 672 H HN 0.555 nan 8.280 nan 0.000 0.554 673 E N -0.505 119.781 120.200 0.142 0.000 2.072 673 E HA -0.151 4.203 4.350 0.006 0.000 0.190 673 E C 1.605 178.044 176.600 -0.270 0.000 0.982 673 E CA 0.836 57.209 56.400 -0.045 0.000 0.803 673 E CB -0.036 29.612 29.700 -0.087 0.000 0.755 673 E HN 0.502 nan 8.360 nan 0.000 0.453 674 Y N -0.887 119.197 120.300 -0.360 0.000 2.457 674 Y HA 0.015 4.568 4.550 0.006 0.000 0.292 674 Y C 0.354 175.536 175.900 -1.197 0.000 1.125 674 Y CA 0.535 58.151 58.100 -0.806 0.000 1.254 674 Y CB 0.386 38.140 38.460 -1.176 0.000 1.012 674 Y HN -0.083 nan 8.280 nan 0.000 0.555 675 F N -0.024 119.821 119.950 -0.175 0.000 2.872 675 F HA 0.340 4.871 4.527 0.007 0.000 0.365 675 F C -1.991 173.622 175.800 -0.311 0.000 1.296 675 F CA -2.346 55.523 58.000 -0.218 0.000 1.199 675 F CB 1.005 39.871 39.000 -0.224 0.000 1.687 675 F HN -0.206 nan 8.300 nan 0.000 0.604 676 P HA -0.189 nan 4.420 nan 0.000 0.220 676 P C 1.033 178.162 177.300 -0.284 0.000 1.144 676 P CA 1.439 64.365 63.100 -0.289 0.000 0.800 676 P CB 0.433 32.071 31.700 -0.103 0.000 0.772 677 E N -0.772 119.343 120.200 -0.142 0.000 2.347 677 E HA -0.023 4.331 4.350 0.006 0.000 0.196 677 E C 1.175 177.715 176.600 -0.101 0.000 1.008 677 E CA 0.013 56.362 56.400 -0.085 0.000 0.852 677 E CB -0.368 29.311 29.700 -0.035 0.000 0.783 677 E HN 0.381 nan 8.360 nan 0.000 0.505 678 M N 2.045 121.543 119.600 -0.171 0.000 2.246 678 M HA -0.054 4.430 4.480 0.006 0.000 0.350 678 M C 0.107 176.398 176.300 -0.013 0.000 1.406 678 M CA 0.355 55.590 55.300 -0.108 0.000 1.089 678 M CB 0.387 32.929 32.600 -0.096 0.000 1.782 678 M HN -0.168 nan 8.290 nan 0.000 0.457 679 Q N 5.983 125.794 119.800 0.018 0.000 2.278 679 Q HA 0.386 4.730 4.340 0.006 0.000 0.257 679 Q C -1.374 174.657 176.000 0.053 0.000 0.928 679 Q CA -0.528 55.311 55.803 0.060 0.000 0.932 679 Q CB 0.906 29.659 28.738 0.025 0.000 1.221 679 Q HN 0.819 nan 8.270 nan 0.000 0.434 680 I N 6.015 126.635 120.570 0.084 0.000 2.278 680 I HA -0.020 4.154 4.170 0.006 0.000 0.296 680 I C 0.875 177.012 176.117 0.033 0.000 1.121 680 I CA -0.277 61.059 61.300 0.060 0.000 1.267 680 I CB 0.591 38.637 38.000 0.077 0.000 1.447 680 I HN 0.762 nan 8.210 nan 0.000 0.509 681 L N 6.750 127.979 121.223 0.009 0.000 2.056 681 L HA 0.187 4.530 4.340 0.006 0.000 0.207 681 L C 0.856 177.739 176.870 0.021 0.000 1.078 681 L CA 1.366 56.209 54.840 0.006 0.000 0.749 681 L CB -0.024 42.024 42.059 -0.018 0.000 0.901 681 L HN 0.680 nan 8.230 nan 0.000 0.433 682 A N -2.511 120.326 122.820 0.029 0.000 2.577 682 A HA 0.423 4.746 4.320 0.006 0.000 0.297 682 A C 0.188 177.813 177.584 0.068 0.000 1.060 682 A CA 0.106 52.172 52.037 0.049 0.000 0.697 682 A CB 0.568 19.604 19.000 0.059 0.000 1.281 682 A HN -0.109 nan 8.150 nan 0.000 0.402 683 V N 1.332 121.286 119.914 0.068 0.000 2.759 683 V HA 0.081 4.205 4.120 0.006 0.000 0.256 683 V C 0.913 177.077 176.094 0.116 0.000 1.080 683 V CA 2.490 64.839 62.300 0.081 0.000 1.101 683 V CB 0.122 31.977 31.823 0.053 0.000 0.698 683 V HN 1.194 nan 8.190 nan 0.000 0.477 684 S N -0.421 115.348 115.700 0.116 0.000 2.596 684 S HA 0.625 5.099 4.470 0.006 0.000 0.318 684 S C 0.450 175.149 174.600 0.165 0.000 1.097 684 S CA -0.004 58.286 58.200 0.150 0.000 1.080 684 S CB 1.276 64.552 63.200 0.126 0.000 0.991 684 S HN 0.458 nan 8.310 nan 0.000 0.471 685 G N 3.147 112.086 108.800 0.232 0.000 3.702 685 G HA2 0.221 4.185 3.960 0.006 0.000 0.288 685 G HA3 0.221 4.185 3.960 0.006 0.000 0.288 685 G C 0.375 175.474 174.900 0.332 0.000 1.193 685 G CA -0.623 44.657 45.100 0.299 0.000 0.952 685 G HN 0.829 nan 8.290 nan 0.000 0.544 686 N N -1.445 117.398 118.700 0.238 0.000 2.753 686 N HA -0.237 4.507 4.740 0.006 0.000 0.251 686 N C 0.365 176.009 175.510 0.223 0.000 1.097 686 N CA 0.797 53.958 53.050 0.185 0.000 0.786 686 N CB -1.515 37.051 38.487 0.131 0.000 1.137 686 N HN 0.528 nan 8.380 nan 0.000 0.566 687 Y N -0.314 120.062 120.300 0.127 0.000 2.457 687 Y HA 0.227 4.779 4.550 0.004 0.000 0.263 687 Y C 1.719 177.689 175.900 0.116 0.000 1.164 687 Y CA -0.084 58.078 58.100 0.103 0.000 1.274 687 Y CB -0.017 38.549 38.460 0.177 0.000 1.097 687 Y HN 0.357 nan 8.280 nan 0.000 0.523 688 C N -0.774 118.597 119.300 0.117 0.000 2.436 688 C HA -0.072 4.391 4.460 0.006 0.000 0.277 688 C C 1.229 176.206 174.990 -0.022 0.000 1.241 688 C CA 1.070 60.126 59.018 0.064 0.000 1.721 688 C CB -1.245 26.558 27.740 0.104 0.000 2.043 688 C HN 0.318 nan 8.230 nan 0.000 0.472 689 T N 0.938 115.482 114.554 -0.017 0.000 2.829 689 T HA 0.366 4.719 4.350 0.006 0.000 0.282 689 T C -0.911 173.815 174.700 0.043 0.000 0.990 689 T CA 0.136 62.254 62.100 0.030 0.000 1.028 689 T CB 1.279 70.159 68.868 0.019 0.000 0.951 689 T HN 0.313 nan 8.240 nan 0.000 0.460 690 D N 1.909 122.344 120.400 0.059 0.000 2.280 690 D HA 0.321 4.965 4.640 0.006 0.000 0.236 690 D C 0.086 176.416 176.300 0.050 0.000 1.082 690 D CA -0.481 53.553 54.000 0.058 0.000 0.834 690 D CB 0.419 41.259 40.800 0.066 0.000 1.100 690 D HN 0.504 nan 8.370 nan 0.000 0.486 691 K N 0.777 121.204 120.400 0.046 0.000 3.341 691 K HA -0.231 4.093 4.320 0.006 0.000 0.305 691 K C -0.567 176.049 176.600 0.027 0.000 1.270 691 K CA 0.791 57.101 56.287 0.038 0.000 0.897 691 K CB -0.987 31.538 32.500 0.041 0.000 1.264 691 K HN 0.328 nan 8.250 nan 0.000 0.468 692 K N 0.167 120.582 120.400 0.026 0.000 2.426 692 K HA 0.377 4.701 4.320 0.006 0.000 0.251 692 K C -2.721 173.884 176.600 0.009 0.000 0.941 692 K CA -2.078 54.218 56.287 0.016 0.000 0.808 692 K CB 1.389 33.902 32.500 0.022 0.000 1.265 692 K HN -0.228 nan 8.250 nan 0.000 0.432 693 P HA 0.239 nan 4.420 nan 0.000 0.271 693 P C -1.401 175.894 177.300 -0.009 0.000 1.220 693 P CA -0.346 62.743 63.100 -0.018 0.000 0.768 693 P CB 0.973 32.647 31.700 -0.042 0.000 0.848 694 A N 2.621 125.442 122.820 0.001 0.000 2.465 694 A HA 0.555 4.879 4.320 0.006 0.000 0.292 694 A C 0.978 178.584 177.584 0.036 0.000 1.041 694 A CA -0.136 51.908 52.037 0.011 0.000 0.718 694 A CB 1.199 20.203 19.000 0.008 0.000 1.266 694 A HN 0.396 nan 8.150 nan 0.000 0.403 695 A N 2.008 124.853 122.820 0.042 0.000 2.032 695 A HA -0.127 4.197 4.320 0.006 0.000 0.221 695 A C 1.776 179.425 177.584 0.110 0.000 1.165 695 A CA 1.936 54.034 52.037 0.101 0.000 0.645 695 A CB -0.584 18.467 19.000 0.084 0.000 0.807 695 A HN 1.225 nan 8.150 nan 0.000 0.453 696 I N -0.305 120.277 120.570 0.020 0.000 2.286 696 I HA -0.263 3.911 4.170 0.006 0.000 0.248 696 I C 1.796 177.882 176.117 -0.052 0.000 1.115 696 I CA 1.580 62.839 61.300 -0.067 0.000 1.392 696 I CB -0.190 37.685 38.000 -0.209 0.000 1.065 696 I HN 0.298 nan 8.210 nan 0.000 0.418 697 N N 0.473 119.177 118.700 0.006 0.000 2.188 697 N HA -0.253 4.491 4.740 0.006 0.000 0.184 697 N C 1.478 177.055 175.510 0.111 0.000 1.018 697 N CA 1.370 54.442 53.050 0.037 0.000 0.858 697 N CB -0.631 37.891 38.487 0.059 0.000 0.989 697 N HN 0.610 nan 8.380 nan 0.000 0.426 698 W N 1.196 122.473 121.300 -0.038 0.000 2.363 698 W HA -0.032 4.633 4.660 0.007 0.000 0.296 698 W C 1.247 177.749 176.519 -0.029 0.000 1.212 698 W CA 0.763 58.098 57.345 -0.017 0.000 1.260 698 W CB 0.012 29.477 29.460 0.007 0.000 1.131 698 W HN 0.008 nan 8.180 nan 0.000 0.530 699 I N -0.099 120.462 120.570 -0.014 0.000 2.927 699 I HA -0.118 4.056 4.170 0.006 0.000 0.268 699 I C 2.214 178.233 176.117 -0.164 0.000 1.153 699 I CA 0.720 61.942 61.300 -0.130 0.000 1.459 699 I CB -0.284 37.699 38.000 -0.028 0.000 1.149 699 I HN -0.262 nan 8.210 nan 0.000 0.443 700 E N 0.870 120.979 120.200 -0.152 0.000 2.307 700 E HA 0.211 4.565 4.350 0.006 0.000 0.195 700 E C 0.917 177.436 176.600 -0.135 0.000 0.975 700 E CA 0.665 56.959 56.400 -0.175 0.000 0.878 700 E CB 0.376 29.933 29.700 -0.239 0.000 0.845 700 E HN 0.366 nan 8.360 nan 0.000 0.488 701 G N 1.555 110.289 108.800 -0.110 0.000 2.730 701 G HA2 -0.222 3.742 3.960 0.006 0.000 0.686 701 G HA3 -0.222 3.742 3.960 0.006 0.000 0.686 701 G C -0.500 174.372 174.900 -0.046 0.000 1.343 701 G CA -0.084 44.971 45.100 -0.076 0.000 0.826 701 G HN 0.199 nan 8.290 nan 0.000 0.582 702 R N 0.398 120.888 120.500 -0.015 0.000 2.579 702 R HA 0.577 4.920 4.340 0.006 0.000 0.260 702 R C 0.991 177.302 176.300 0.019 0.000 1.103 702 R CA 0.720 56.822 56.100 0.003 0.000 0.942 702 R CB 1.025 31.332 30.300 0.012 0.000 1.251 702 R HN 2.832 nan 8.270 nan 0.000 0.450 703 G N 3.462 112.276 108.800 0.022 0.000 2.561 703 G HA2 -0.290 3.673 3.960 0.006 0.000 0.289 703 G HA3 -0.290 3.673 3.960 0.006 0.000 0.289 703 G C -1.117 173.789 174.900 0.009 0.000 1.169 703 G CA 0.185 45.297 45.100 0.021 0.000 0.980 703 G HN 0.503 nan 8.290 nan 0.000 0.550 704 K N 1.217 121.623 120.400 0.010 0.000 2.213 704 K HA 0.596 4.919 4.320 0.006 0.000 0.270 704 K C -0.509 176.089 176.600 -0.004 0.000 1.002 704 K CA -0.336 55.951 56.287 -0.001 0.000 0.868 704 K CB 1.729 34.227 32.500 -0.004 0.000 1.093 704 K HN 0.420 nan 8.250 nan 0.000 0.454 705 S N 1.535 117.223 115.700 -0.021 0.000 2.480 705 S HA 0.520 4.993 4.470 0.006 0.000 0.286 705 S C -0.134 174.447 174.600 -0.032 0.000 1.180 705 S CA -0.774 57.404 58.200 -0.037 0.000 1.075 705 S CB 1.116 64.278 63.200 -0.064 0.000 0.996 705 S HN 0.315 nan 8.310 nan 0.000 0.487 706 V N 2.833 122.729 119.914 -0.030 0.000 2.971 706 V HA 0.663 4.787 4.120 0.006 0.000 0.309 706 V C -0.738 175.341 176.094 -0.024 0.000 1.130 706 V CA -0.762 61.524 62.300 -0.023 0.000 0.964 706 V CB 2.088 33.902 31.823 -0.015 0.000 1.029 706 V HN 0.615 nan 8.190 nan 0.000 0.427 707 V N 3.137 123.040 119.914 -0.018 0.000 2.709 707 V HA 0.805 4.929 4.120 0.006 0.000 0.308 707 V C -0.992 175.098 176.094 -0.007 0.000 1.062 707 V CA -0.188 62.105 62.300 -0.012 0.000 0.901 707 V CB 1.824 33.641 31.823 -0.010 0.000 1.003 707 V HN 1.153 nan 8.190 nan 0.000 0.425 708 C N 5.792 125.086 119.300 -0.011 0.000 2.802 708 C HA 0.953 5.417 4.460 0.006 0.000 0.307 708 C C -0.951 174.015 174.990 -0.040 0.000 1.222 708 C CA 0.006 59.015 59.018 -0.017 0.000 1.580 708 C CB 1.509 29.236 27.740 -0.022 0.000 2.119 708 C HN 1.120 nan 8.230 nan 0.000 0.479 709 E N 2.937 123.111 120.200 -0.045 0.000 2.390 709 E HA 0.782 5.136 4.350 0.006 0.000 0.280 709 E C -1.419 175.130 176.600 -0.085 0.000 0.992 709 E CA -0.705 55.626 56.400 -0.116 0.000 0.790 709 E CB 1.727 31.410 29.700 -0.029 0.000 1.248 709 E HN 1.132 nan 8.360 nan 0.000 0.447 710 A N 1.004 123.728 122.820 -0.159 0.000 2.599 710 A HA 0.636 4.959 4.320 0.006 0.000 0.290 710 A C -1.626 175.927 177.584 -0.052 0.000 1.101 710 A CA -0.680 51.322 52.037 -0.057 0.000 0.674 710 A CB 1.879 20.855 19.000 -0.038 0.000 1.277 710 A HN 0.386 nan 8.150 nan 0.000 0.419 711 V N 1.942 121.877 119.914 0.036 0.000 2.444 711 V HA 0.430 4.553 4.120 0.006 0.000 0.294 711 V C -0.892 175.225 176.094 0.039 0.000 1.022 711 V CA -0.476 61.867 62.300 0.072 0.000 0.850 711 V CB 1.417 33.316 31.823 0.125 0.000 0.992 711 V HN 0.625 nan 8.190 nan 0.000 0.426 712 I N 6.574 127.161 120.570 0.029 0.000 2.312 712 I HA 0.413 4.587 4.170 0.006 0.000 0.290 712 I C -2.323 173.811 176.117 0.027 0.000 1.008 712 I CA -3.027 58.286 61.300 0.021 0.000 1.226 712 I CB 1.118 39.124 38.000 0.010 0.000 1.371 712 I HN 0.337 nan 8.210 nan 0.000 0.468 713 P HA 0.049 nan 4.420 nan 0.000 0.268 713 P C 0.710 178.022 177.300 0.020 0.000 1.208 713 P CA 0.083 63.197 63.100 0.023 0.000 0.777 713 P CB 0.850 32.562 31.700 0.019 0.000 0.875 714 A N 3.668 126.499 122.820 0.019 0.000 1.883 714 A HA -0.253 4.070 4.320 0.006 0.000 0.217 714 A C 2.082 179.674 177.584 0.013 0.000 1.186 714 A CA 2.015 54.062 52.037 0.017 0.000 0.624 714 A CB -1.211 17.799 19.000 0.015 0.000 0.822 714 A HN 0.618 nan 8.150 nan 0.000 0.444 715 K N -0.269 120.138 120.400 0.011 0.000 2.103 715 K HA -0.118 4.205 4.320 0.006 0.000 0.207 715 K C 1.731 178.336 176.600 0.008 0.000 1.048 715 K CA 1.728 58.021 56.287 0.009 0.000 0.930 715 K CB -0.272 32.232 32.500 0.008 0.000 0.716 715 K HN 0.254 nan 8.250 nan 0.000 0.444 716 V N 0.766 120.686 119.914 0.010 0.000 2.427 716 V HA -0.192 3.932 4.120 0.006 0.000 0.248 716 V C 2.306 178.405 176.094 0.009 0.000 1.051 716 V CA 1.332 63.637 62.300 0.009 0.000 1.048 716 V CB -0.024 31.805 31.823 0.011 0.000 0.666 716 V HN 0.164 nan 8.190 nan 0.000 0.456 717 V N -0.010 119.910 119.914 0.010 0.000 2.407 717 V HA -0.218 3.905 4.120 0.006 0.000 0.248 717 V C 2.600 178.698 176.094 0.007 0.000 1.055 717 V CA 1.869 64.174 62.300 0.009 0.000 1.049 717 V CB -0.768 31.062 31.823 0.012 0.000 0.662 717 V HN 0.486 nan 8.190 nan 0.000 0.455 718 R N -0.160 120.344 120.500 0.007 0.000 2.062 718 R HA -0.088 4.255 4.340 0.006 0.000 0.229 718 R C 2.249 178.551 176.300 0.003 0.000 1.128 718 R CA 1.494 57.597 56.100 0.005 0.000 0.960 718 R CB -0.179 30.124 30.300 0.005 0.000 0.855 718 R HN 0.611 nan 8.270 nan 0.000 0.432 719 E N 0.024 120.226 120.200 0.003 0.000 2.102 719 E HA -0.045 4.309 4.350 0.006 0.000 0.190 719 E C 2.066 178.666 176.600 0.001 0.000 0.971 719 E CA 0.756 57.157 56.400 0.001 0.000 0.821 719 E CB 0.260 29.961 29.700 0.002 0.000 0.777 719 E HN 0.041 nan 8.360 nan 0.000 0.460 720 V N 1.223 121.139 119.914 0.003 0.000 2.379 720 V HA -0.115 4.009 4.120 0.006 0.000 0.243 720 V C 2.064 178.159 176.094 0.002 0.000 1.035 720 V CA 1.182 63.484 62.300 0.003 0.000 1.035 720 V CB -0.173 31.653 31.823 0.006 0.000 0.673 720 V HN 0.200 nan 8.190 nan 0.000 0.457 721 L N -0.419 120.806 121.223 0.003 0.000 2.567 721 L HA 0.188 4.532 4.340 0.006 0.000 0.225 721 L C 0.870 177.740 176.870 0.001 0.000 1.119 721 L CA 0.056 54.897 54.840 0.003 0.000 0.871 721 L CB -0.044 42.018 42.059 0.005 0.000 1.036 721 L HN 0.243 nan 8.230 nan 0.000 0.459 722 K N 0.030 120.430 120.400 -0.000 0.000 3.160 722 K HA -0.187 4.136 4.320 0.006 0.000 0.280 722 K C 0.251 176.851 176.600 0.001 0.000 1.154 722 K CA 1.116 57.402 56.287 -0.002 0.000 0.822 722 K CB -2.427 30.069 32.500 -0.007 0.000 1.239 722 K HN 0.457 nan 8.250 nan 0.000 0.489 723 T N -1.227 113.329 114.554 0.003 0.000 2.618 723 T HA 0.627 4.981 4.350 0.006 0.000 0.286 723 T C -0.968 173.736 174.700 0.007 0.000 1.027 723 T CA 0.365 62.469 62.100 0.006 0.000 1.063 723 T CB 1.833 70.704 68.868 0.005 0.000 1.440 723 T HN 0.263 nan 8.240 nan 0.000 0.505 724 T N -1.335 113.224 114.554 0.009 0.000 2.916 724 T HA 0.463 4.817 4.350 0.006 0.000 0.292 724 T C 1.123 175.831 174.700 0.013 0.000 1.064 724 T CA -0.255 61.851 62.100 0.011 0.000 1.011 724 T CB 1.004 69.879 68.868 0.010 0.000 1.152 724 T HN 0.465 nan 8.240 nan 0.000 0.510 725 T N 0.493 115.057 114.554 0.016 0.000 2.720 725 T HA -0.139 4.215 4.350 0.006 0.000 0.268 725 T C 1.641 176.354 174.700 0.022 0.000 1.037 725 T CA 1.972 64.085 62.100 0.022 0.000 1.144 725 T CB -0.414 68.469 68.868 0.026 0.000 0.864 725 T HN 0.836 nan 8.240 nan 0.000 0.444 726 E N 0.707 120.918 120.200 0.018 0.000 2.051 726 E HA -0.133 4.221 4.350 0.006 0.000 0.192 726 E C 2.391 179.001 176.600 0.015 0.000 0.991 726 E CA 1.059 57.469 56.400 0.017 0.000 0.799 726 E CB -0.208 29.500 29.700 0.014 0.000 0.748 726 E HN 0.485 nan 8.360 nan 0.000 0.449 727 A N 0.736 123.563 122.820 0.013 0.000 1.969 727 A HA -0.139 4.185 4.320 0.006 0.000 0.218 727 A C 2.154 179.745 177.584 0.012 0.000 1.169 727 A CA 1.244 53.288 52.037 0.011 0.000 0.635 727 A CB -0.295 18.711 19.000 0.009 0.000 0.810 727 A HN 0.280 nan 8.150 nan 0.000 0.445 728 M N -0.792 118.816 119.600 0.013 0.000 2.200 728 M HA 0.016 4.500 4.480 0.006 0.000 0.265 728 M C 2.121 178.432 176.300 0.019 0.000 1.066 728 M CA 1.140 56.448 55.300 0.014 0.000 1.127 728 M CB -0.878 31.730 32.600 0.013 0.000 1.379 728 M HN 0.412 nan 8.290 nan 0.000 0.420 729 I N 0.073 120.657 120.570 0.023 0.000 2.179 729 I HA -0.299 3.875 4.170 0.006 0.000 0.242 729 I C 2.487 178.619 176.117 0.024 0.000 1.088 729 I CA 1.390 62.707 61.300 0.029 0.000 1.357 729 I CB -0.456 37.563 38.000 0.032 0.000 1.051 729 I HN 0.365 nan 8.210 nan 0.000 0.409 730 E N 0.717 120.929 120.200 0.019 0.000 2.058 730 E HA -0.219 4.134 4.350 0.006 0.000 0.194 730 E C 2.300 178.910 176.600 0.016 0.000 0.997 730 E CA 1.851 58.261 56.400 0.016 0.000 0.801 730 E CB 0.105 29.813 29.700 0.013 0.000 0.746 730 E HN 0.274 nan 8.360 nan 0.000 0.450 731 V N 1.114 121.036 119.914 0.013 0.000 2.358 731 V HA -0.238 3.886 4.120 0.006 0.000 0.246 731 V C 2.169 178.272 176.094 0.016 0.000 1.047 731 V CA 2.011 64.317 62.300 0.010 0.000 1.035 731 V CB -0.780 31.046 31.823 0.004 0.000 0.658 731 V HN 0.330 nan 8.190 nan 0.000 0.452 732 N N 0.252 118.965 118.700 0.021 0.000 2.084 732 N HA -0.130 4.614 4.740 0.006 0.000 0.190 732 N C 1.681 177.214 175.510 0.039 0.000 1.030 732 N CA 1.559 54.628 53.050 0.030 0.000 0.849 732 N CB -0.219 38.287 38.487 0.032 0.000 1.012 732 N HN 0.451 nan 8.380 nan 0.000 0.423 733 I N 0.350 120.941 120.570 0.035 0.000 2.179 733 I HA -0.247 3.926 4.170 0.006 0.000 0.242 733 I C 1.445 177.585 176.117 0.038 0.000 1.088 733 I CA 1.019 62.341 61.300 0.036 0.000 1.357 733 I CB -0.254 37.763 38.000 0.028 0.000 1.051 733 I HN 0.290 nan 8.210 nan 0.000 0.409 734 N N 0.167 118.884 118.700 0.029 0.000 2.422 734 N HA -0.079 4.664 4.740 0.006 0.000 0.181 734 N C 1.608 177.132 175.510 0.024 0.000 1.080 734 N CA 0.552 53.617 53.050 0.025 0.000 0.893 734 N CB 0.389 38.886 38.487 0.016 0.000 0.973 734 N HN 0.455 nan 8.380 nan 0.000 0.456 735 K N 0.708 121.123 120.400 0.026 0.000 2.216 735 K HA 0.129 4.452 4.320 0.006 0.000 0.207 735 K C 1.021 177.642 176.600 0.035 0.000 1.041 735 K CA 0.280 56.578 56.287 0.018 0.000 0.966 735 K CB 0.242 32.746 32.500 0.007 0.000 0.955 735 K HN -0.153 nan 8.250 nan 0.000 0.468 736 N N 0.865 119.599 118.700 0.057 0.000 2.416 736 N HA 0.018 4.762 4.740 0.006 0.000 0.177 736 N C 1.664 177.297 175.510 0.205 0.000 1.036 736 N CA 0.717 53.826 53.050 0.099 0.000 0.901 736 N CB 0.237 38.782 38.487 0.096 0.000 0.976 736 N HN 0.230 nan 8.380 nan 0.000 0.444 737 L N -0.839 120.482 121.223 0.164 0.000 2.379 737 L HA 0.139 4.483 4.340 0.006 0.000 0.190 737 L C 1.963 178.939 176.870 0.177 0.000 1.111 737 L CA 0.350 55.308 54.840 0.197 0.000 0.820 737 L CB -0.516 41.587 42.059 0.074 0.000 1.046 737 L HN -0.150 nan 8.230 nan 0.000 0.485 738 V N 0.496 120.466 119.914 0.095 0.000 2.379 738 V HA -0.106 4.018 4.120 0.006 0.000 0.245 738 V C 2.576 178.701 176.094 0.052 0.000 1.044 738 V CA 1.906 64.247 62.300 0.067 0.000 1.036 738 V CB -1.202 30.645 31.823 0.040 0.000 0.664 738 V HN 0.565 nan 8.190 nan 0.000 0.453 739 G N -0.311 108.512 108.800 0.038 0.000 2.433 739 G HA2 -0.229 3.735 3.960 0.006 0.000 0.216 739 G HA3 -0.229 3.735 3.960 0.006 0.000 0.216 739 G C 1.848 176.738 174.900 -0.017 0.000 1.186 739 G CA 1.153 46.257 45.100 0.007 0.000 0.779 739 G HN 0.494 nan 8.290 nan 0.000 0.543 740 S N 1.040 116.725 115.700 -0.026 0.000 2.383 740 S HA -0.029 4.445 4.470 0.006 0.000 0.229 740 S C 2.741 177.270 174.600 -0.118 0.000 1.030 740 S CA 1.203 59.316 58.200 -0.144 0.000 1.002 740 S CB -0.330 62.687 63.200 -0.306 0.000 0.829 740 S HN 0.598 nan 8.310 nan 0.000 0.467 741 A N 1.683 124.528 122.820 0.041 0.000 1.898 741 A HA -0.059 4.264 4.320 0.006 0.000 0.216 741 A C 2.029 179.621 177.584 0.013 0.000 1.181 741 A CA 1.384 53.467 52.037 0.078 0.000 0.620 741 A CB -0.484 18.597 19.000 0.135 0.000 0.819 741 A HN 0.368 nan 8.150 nan 0.000 0.442 742 M N -0.314 119.289 119.600 0.004 0.000 2.296 742 M HA 0.020 4.503 4.480 0.006 0.000 0.265 742 M C 2.148 178.432 176.300 -0.027 0.000 1.064 742 M CA 1.092 56.387 55.300 -0.008 0.000 1.109 742 M CB -1.485 31.112 32.600 -0.005 0.000 1.396 742 M HN 0.467 nan 8.290 nan 0.000 0.430 743 A N -0.701 122.090 122.820 -0.049 0.000 2.218 743 A HA 0.448 4.771 4.320 0.006 0.000 0.209 743 A C 1.510 179.045 177.584 -0.082 0.000 1.168 743 A CA 0.740 52.737 52.037 -0.067 0.000 0.804 743 A CB -0.667 18.283 19.000 -0.085 0.000 0.834 743 A HN 0.614 nan 8.150 nan 0.000 0.482 744 G N -0.232 108.519 108.800 -0.082 0.000 2.248 744 G HA2 -0.166 3.798 3.960 0.006 0.000 0.263 744 G HA3 -0.166 3.798 3.960 0.006 0.000 0.263 744 G C 0.159 174.975 174.900 -0.139 0.000 1.082 744 G CA 0.485 45.536 45.100 -0.083 0.000 0.863 744 G HN 0.948 nan 8.290 nan 0.000 0.495 745 S N -0.410 115.154 115.700 -0.227 0.000 2.537 745 S HA 0.697 5.171 4.470 0.006 0.000 0.275 745 S C 0.653 175.021 174.600 -0.387 0.000 1.272 745 S CA -0.741 57.242 58.200 -0.361 0.000 1.050 745 S CB 0.319 63.175 63.200 -0.572 0.000 0.961 745 S HN 0.384 nan 8.310 nan 0.000 0.496 746 I N 4.478 124.831 120.570 -0.362 0.000 2.359 746 I HA 0.360 4.534 4.170 0.006 0.000 0.284 746 I C 1.255 176.983 176.117 -0.649 0.000 1.018 746 I CA 0.058 61.112 61.300 -0.410 0.000 1.173 746 I CB 0.366 38.227 38.000 -0.233 0.000 1.326 746 I HN 1.021 nan 8.210 nan 0.000 0.462 747 G N 4.790 112.934 108.800 -1.094 0.000 2.175 747 G HA2 -0.203 3.760 3.960 0.006 0.000 0.244 747 G HA3 -0.203 3.760 3.960 0.006 0.000 0.244 747 G C 0.730 175.185 174.900 -0.742 0.000 0.982 747 G CA -0.052 44.197 45.100 -1.417 0.000 0.641 747 G HN 0.870 nan 8.290 nan 0.000 0.527 748 G N -0.113 108.275 108.800 -0.687 0.000 4.637 748 G HA2 0.497 4.461 3.960 0.006 0.000 0.308 748 G HA3 0.497 4.461 3.960 0.006 0.000 0.308 748 G C -0.022 174.603 174.900 -0.457 0.000 1.377 748 G CA -0.491 44.343 45.100 -0.443 0.000 1.176 748 G HN 0.376 nan 8.290 nan 0.000 0.601 749 Y N 1.629 121.843 120.300 -0.143 0.000 2.880 749 Y HA 0.251 4.806 4.550 0.007 0.000 0.386 749 Y C 0.702 176.604 175.900 0.003 0.000 1.172 749 Y CA -0.811 57.260 58.100 -0.049 0.000 1.770 749 Y CB -0.238 38.221 38.460 -0.001 0.000 1.809 749 Y HN 0.600 nan 8.280 nan 0.000 0.472 750 N N -1.982 116.756 118.700 0.064 0.000 2.825 750 N HA 0.647 5.391 4.740 0.006 0.000 0.253 750 N C 0.057 175.592 175.510 0.041 0.000 1.426 750 N CA -0.536 52.556 53.050 0.069 0.000 0.851 750 N CB 0.788 39.319 38.487 0.073 0.000 1.470 750 N HN -0.037 nan 8.380 nan 0.000 0.517 751 A N -0.168 122.693 122.820 0.069 0.000 1.850 751 A HA 0.057 4.380 4.320 0.006 0.000 0.212 751 A C 0.823 178.483 177.584 0.125 0.000 1.208 751 A CA 1.664 53.731 52.037 0.050 0.000 0.609 751 A CB -0.991 18.012 19.000 0.004 0.000 0.860 751 A HN 0.996 nan 8.150 nan 0.000 0.448 752 H N -4.843 114.213 119.070 -0.023 0.000 3.407 752 H HA 0.636 5.196 4.556 0.006 0.000 0.222 752 H C 0.746 176.053 175.328 -0.035 0.000 1.357 752 H CA 0.091 56.120 56.048 -0.032 0.000 1.145 752 H CB -0.184 29.562 29.762 -0.027 0.000 2.622 752 H HN 0.277 nan 8.280 nan 0.000 0.556 753 A N 1.254 124.057 122.820 -0.029 0.000 1.986 753 A HA -0.165 4.159 4.320 0.006 0.000 0.220 753 A C 2.553 180.048 177.584 -0.148 0.000 1.171 753 A CA 2.038 54.012 52.037 -0.104 0.000 0.640 753 A CB -0.842 18.134 19.000 -0.040 0.000 0.811 753 A HN 0.761 nan 8.150 nan 0.000 0.451 754 A N 0.011 122.764 122.820 -0.111 0.000 1.933 754 A HA -0.207 4.117 4.320 0.006 0.000 0.218 754 A C 1.948 179.445 177.584 -0.145 0.000 1.175 754 A CA 1.802 53.763 52.037 -0.126 0.000 0.628 754 A CB -0.604 18.345 19.000 -0.084 0.000 0.814 754 A HN 0.555 nan 8.150 nan 0.000 0.444 755 N N 0.021 118.632 118.700 -0.148 0.000 2.043 755 N HA -0.143 4.600 4.740 0.006 0.000 0.193 755 N C 1.476 176.883 175.510 -0.171 0.000 1.037 755 N CA 1.658 54.621 53.050 -0.145 0.000 0.851 755 N CB -0.452 37.943 38.487 -0.154 0.000 1.027 755 N HN 0.387 nan 8.380 nan 0.000 0.422 756 I N 0.513 120.939 120.570 -0.240 0.000 2.202 756 I HA -0.148 4.025 4.170 0.006 0.000 0.242 756 I C 2.282 178.311 176.117 -0.147 0.000 1.091 756 I CA 0.570 61.762 61.300 -0.180 0.000 1.368 756 I CB -0.831 37.052 38.000 -0.195 0.000 1.058 756 I HN -0.115 nan 8.210 nan 0.000 0.410 757 V N 0.196 119.987 119.914 -0.206 0.000 2.287 757 V HA -0.340 3.783 4.120 0.006 0.000 0.248 757 V C 2.467 178.326 176.094 -0.391 0.000 1.053 757 V CA 2.510 64.606 62.300 -0.340 0.000 1.027 757 V CB -1.134 30.422 31.823 -0.446 0.000 0.646 757 V HN 0.455 nan 8.190 nan 0.000 0.447 758 T N 0.031 114.428 114.554 -0.263 0.000 2.777 758 T HA -0.117 4.237 4.350 0.006 0.000 0.266 758 T C 2.015 176.696 174.700 -0.032 0.000 1.040 758 T CA 1.553 63.560 62.100 -0.155 0.000 1.141 758 T CB -0.369 68.438 68.868 -0.102 0.000 0.868 758 T HN 0.578 nan 8.240 nan 0.000 0.444 759 A N 1.046 123.845 122.820 -0.035 0.000 1.873 759 A HA 0.042 4.366 4.320 0.006 0.000 0.215 759 A C 2.270 179.882 177.584 0.046 0.000 1.186 759 A CA 1.048 53.087 52.037 0.004 0.000 0.616 759 A CB -0.709 18.282 19.000 -0.015 0.000 0.823 759 A HN 0.501 nan 8.150 nan 0.000 0.442 760 I N -1.789 118.818 120.570 0.061 0.000 2.226 760 I HA -0.263 3.911 4.170 0.006 0.000 0.245 760 I C 2.384 178.617 176.117 0.194 0.000 1.100 760 I CA 1.280 62.646 61.300 0.111 0.000 1.374 760 I CB -0.398 37.672 38.000 0.117 0.000 1.057 760 I HN 0.338 nan 8.210 nan 0.000 0.413 761 Y N 0.743 121.031 120.300 -0.021 0.000 2.145 761 Y HA -0.198 4.355 4.550 0.005 0.000 0.286 761 Y C 2.434 178.330 175.900 -0.008 0.000 1.145 761 Y CA 1.159 59.250 58.100 -0.015 0.000 1.148 761 Y CB -0.664 37.788 38.460 -0.014 0.000 0.981 761 Y HN 0.085 nan 8.280 nan 0.000 0.507 762 I N -0.750 119.918 120.570 0.164 0.000 2.226 762 I HA -0.316 3.858 4.170 0.006 0.000 0.245 762 I C 2.497 178.649 176.117 0.058 0.000 1.100 762 I CA 1.271 62.625 61.300 0.090 0.000 1.374 762 I CB -0.544 37.496 38.000 0.068 0.000 1.057 762 I HN 0.136 nan 8.210 nan 0.000 0.413 763 A N -0.706 122.147 122.820 0.056 0.000 1.969 763 A HA -0.175 4.149 4.320 0.006 0.000 0.218 763 A C 2.020 179.616 177.584 0.021 0.000 1.169 763 A CA 1.311 53.370 52.037 0.036 0.000 0.635 763 A CB -0.772 18.250 19.000 0.035 0.000 0.810 763 A HN 0.570 nan 8.150 nan 0.000 0.445 764 C N -0.846 118.462 119.300 0.013 0.000 2.688 764 C HA 0.510 4.973 4.460 0.006 0.000 0.297 764 C C 1.751 176.712 174.990 -0.048 0.000 1.308 764 C CA -0.158 58.848 59.018 -0.021 0.000 1.726 764 C CB -1.112 26.605 27.740 -0.038 0.000 1.982 764 C HN 1.019 nan 8.230 nan 0.000 0.604 765 G N 1.350 110.133 108.800 -0.027 0.000 2.160 765 G HA2 -0.195 3.768 3.960 0.006 0.000 0.251 765 G HA3 -0.195 3.768 3.960 0.006 0.000 0.251 765 G C 0.051 174.909 174.900 -0.069 0.000 1.008 765 G CA 0.111 45.192 45.100 -0.032 0.000 0.724 765 G HN 0.533 nan 8.290 nan 0.000 0.514 766 Q N 0.114 119.842 119.800 -0.121 0.000 2.396 766 Q HA 0.321 4.665 4.340 0.006 0.000 0.221 766 Q C -0.004 175.954 176.000 -0.070 0.000 1.025 766 Q CA -0.491 55.180 55.803 -0.221 0.000 0.946 766 Q CB 0.545 28.892 28.738 -0.652 0.000 1.224 766 Q HN 0.323 nan 8.270 nan 0.000 0.539 767 D N 0.143 120.514 120.400 -0.050 0.000 2.374 767 D HA 0.216 4.860 4.640 0.006 0.000 0.240 767 D C 0.334 176.738 176.300 0.173 0.000 1.229 767 D CA -0.044 53.986 54.000 0.050 0.000 0.895 767 D CB 0.856 41.679 40.800 0.039 0.000 1.046 767 D HN 0.525 nan 8.370 nan 0.000 0.498 768 A N 3.877 126.794 122.820 0.162 0.000 2.015 768 A HA -0.047 4.277 4.320 0.006 0.000 0.219 768 A C 2.095 179.746 177.584 0.111 0.000 1.163 768 A CA 1.460 53.606 52.037 0.182 0.000 0.646 768 A CB -0.243 18.823 19.000 0.109 0.000 0.806 768 A HN 0.616 nan 8.150 nan 0.000 0.448 769 A N -0.542 122.330 122.820 0.086 0.000 2.024 769 A HA -0.208 4.116 4.320 0.006 0.000 0.220 769 A C 1.934 179.556 177.584 0.064 0.000 1.164 769 A CA 1.495 53.566 52.037 0.057 0.000 0.643 769 A CB -0.469 18.560 19.000 0.048 0.000 0.806 769 A HN 0.659 nan 8.150 nan 0.000 0.451 770 Q N 0.099 119.966 119.800 0.111 0.000 2.482 770 Q HA -0.087 4.257 4.340 0.006 0.000 0.209 770 Q C 1.482 177.535 176.000 0.087 0.000 0.961 770 Q CA 0.478 56.355 55.803 0.123 0.000 0.945 770 Q CB -0.194 28.648 28.738 0.174 0.000 1.012 770 Q HN 0.915 nan 8.270 nan 0.000 0.515 771 N N 0.118 118.818 118.700 -0.000 0.000 2.364 771 N HA -0.132 4.611 4.740 0.006 0.000 0.183 771 N C 1.435 176.896 175.510 -0.081 0.000 1.022 771 N CA 0.888 53.851 53.050 -0.145 0.000 0.883 771 N CB -0.229 38.143 38.487 -0.191 0.000 0.965 771 N HN 0.053 nan 8.380 nan 0.000 0.438 772 V N 1.087 120.982 119.914 -0.031 0.000 2.231 772 V HA -0.200 3.924 4.120 0.006 0.000 0.248 772 V C 2.676 178.758 176.094 -0.019 0.000 1.054 772 V CA 2.395 64.680 62.300 -0.025 0.000 1.015 772 V CB -1.206 30.614 31.823 -0.006 0.000 0.638 772 V HN 0.616 nan 8.190 nan 0.000 0.444 773 G N -1.820 106.985 108.800 0.008 0.000 2.545 773 G HA2 -0.093 3.871 3.960 0.006 0.000 0.212 773 G HA3 -0.093 3.871 3.960 0.006 0.000 0.212 773 G C 1.703 176.628 174.900 0.042 0.000 1.144 773 G CA 0.731 45.849 45.100 0.031 0.000 0.813 773 G HN 0.490 nan 8.290 nan 0.000 0.531 774 S N 1.171 116.888 115.700 0.028 0.000 2.442 774 S HA -0.062 4.412 4.470 0.006 0.000 0.236 774 S C 2.405 176.988 174.600 -0.029 0.000 1.007 774 S CA 1.119 59.335 58.200 0.026 0.000 0.965 774 S CB -0.045 63.185 63.200 0.050 0.000 0.773 774 S HN 0.294 nan 8.310 nan 0.000 0.504 775 S N 1.663 117.325 115.700 -0.062 0.000 2.562 775 S HA 0.122 4.595 4.470 0.006 0.000 0.221 775 S C 0.416 175.018 174.600 0.002 0.000 0.975 775 S CA -0.192 57.969 58.200 -0.065 0.000 0.918 775 S CB -0.208 62.934 63.200 -0.097 0.000 0.772 775 S HN 0.443 nan 8.310 nan 0.000 0.531 776 N N 1.831 120.564 118.700 0.055 0.000 2.301 776 N HA 0.025 4.769 4.740 0.006 0.000 0.267 776 N C -0.573 175.093 175.510 0.260 0.000 1.304 776 N CA 0.444 53.583 53.050 0.148 0.000 0.851 776 N CB 0.199 38.876 38.487 0.316 0.000 1.070 776 N HN 0.260 nan 8.380 nan 0.000 0.483 777 C N 3.978 123.436 119.300 0.263 0.000 3.006 777 C HA 0.567 5.031 4.460 0.006 0.000 0.359 777 C C -0.686 174.512 174.990 0.347 0.000 1.103 777 C CA -1.000 58.190 59.018 0.287 0.000 1.286 777 C CB 0.456 28.274 27.740 0.131 0.000 1.694 777 C HN 0.754 nan 8.230 nan 0.000 0.511 778 I N 4.872 125.686 120.570 0.406 0.000 2.378 778 I HA 0.538 4.711 4.170 0.006 0.000 0.291 778 I C -0.156 176.069 176.117 0.179 0.000 0.992 778 I CA 0.373 61.879 61.300 0.343 0.000 1.154 778 I CB 1.734 39.972 38.000 0.397 0.000 1.315 778 I HN 0.741 nan 8.210 nan 0.000 0.448 779 T N 8.341 122.981 114.554 0.144 0.000 2.756 779 T HA 0.512 4.865 4.350 0.006 0.000 0.290 779 T C -0.347 174.394 174.700 0.067 0.000 0.985 779 T CA -0.361 61.788 62.100 0.082 0.000 0.955 779 T CB 0.615 69.527 68.868 0.073 0.000 0.930 779 T HN 0.345 nan 8.240 nan 0.000 0.451 780 L N 4.203 125.452 121.223 0.043 0.000 2.329 780 L HA 0.669 5.013 4.340 0.006 0.000 0.279 780 L C -0.181 176.710 176.870 0.036 0.000 1.014 780 L CA -0.766 54.106 54.840 0.053 0.000 0.814 780 L CB 1.687 43.796 42.059 0.082 0.000 1.257 780 L HN 0.421 nan 8.230 nan 0.000 0.424 781 M N 2.774 122.409 119.600 0.059 0.000 2.457 781 M HA 0.519 5.003 4.480 0.006 0.000 0.300 781 M C -1.032 175.332 176.300 0.107 0.000 1.141 781 M CA -0.453 54.884 55.300 0.062 0.000 0.901 781 M CB 3.080 35.701 32.600 0.034 0.000 1.687 781 M HN 0.551 nan 8.290 nan 0.000 0.449 782 E N 0.767 121.057 120.200 0.149 0.000 2.390 782 E HA 0.640 4.994 4.350 0.006 0.000 0.280 782 E C -1.486 175.189 176.600 0.125 0.000 0.992 782 E CA -0.652 55.835 56.400 0.145 0.000 0.790 782 E CB 2.463 32.284 29.700 0.202 0.000 1.248 782 E HN 0.811 nan 8.360 nan 0.000 0.447 783 A N 1.508 124.371 122.820 0.071 0.000 2.462 783 A HA 0.465 4.789 4.320 0.006 0.000 0.243 783 A C -0.187 177.426 177.584 0.048 0.000 1.076 783 A CA 0.293 52.362 52.037 0.052 0.000 0.773 783 A CB 0.886 19.902 19.000 0.027 0.000 1.010 783 A HN 0.298 nan 8.150 nan 0.000 0.493 784 S N 0.409 116.140 115.700 0.052 0.000 2.595 784 S HA 0.784 5.258 4.470 0.006 0.000 0.281 784 S C 0.042 174.657 174.600 0.026 0.000 1.117 784 S CA 0.732 58.956 58.200 0.041 0.000 0.873 784 S CB 1.132 64.391 63.200 0.098 0.000 1.108 784 S HN 2.764 nan 8.310 nan 0.000 0.477 785 G N 3.572 112.379 108.800 0.013 0.000 2.760 785 G HA2 -0.133 3.831 3.960 0.006 0.000 0.246 785 G HA3 -0.133 3.831 3.960 0.006 0.000 0.246 785 G C -2.280 172.622 174.900 0.004 0.000 1.359 785 G CA -0.171 44.935 45.100 0.011 0.000 0.861 785 G HN 0.613 nan 8.290 nan 0.000 0.541 786 P HA 0.026 nan 4.420 nan 0.000 0.215 786 P C 1.855 179.157 177.300 0.002 0.000 1.157 786 P CA 2.712 65.813 63.100 0.001 0.000 0.863 786 P CB -0.096 31.605 31.700 0.002 0.000 0.787 787 T N -4.847 109.710 114.554 0.005 0.000 3.186 787 T HA 0.181 4.535 4.350 0.006 0.000 0.257 787 T C 0.435 175.139 174.700 0.008 0.000 1.029 787 T CA -0.470 61.633 62.100 0.005 0.000 0.916 787 T CB -1.111 67.761 68.868 0.006 0.000 1.041 787 T HN -0.092 nan 8.240 nan 0.000 0.562 788 N N 1.783 120.488 118.700 0.008 0.000 2.727 788 N HA -0.151 4.592 4.740 0.006 0.000 0.249 788 N C 0.361 175.882 175.510 0.018 0.000 1.048 788 N CA 1.046 54.103 53.050 0.012 0.000 0.714 788 N CB -1.080 37.412 38.487 0.009 0.000 0.959 788 N HN 0.741 nan 8.380 nan 0.000 0.544 789 E N -1.004 119.207 120.200 0.019 0.000 2.490 789 E HA 0.050 4.404 4.350 0.006 0.000 0.209 789 E C -0.397 176.218 176.600 0.026 0.000 0.971 789 E CA -0.141 56.271 56.400 0.020 0.000 0.988 789 E CB 0.469 30.178 29.700 0.015 0.000 1.029 789 E HN 0.293 nan 8.360 nan 0.000 0.496 790 D N 0.925 121.345 120.400 0.032 0.000 2.294 790 D HA 0.195 4.838 4.640 0.006 0.000 0.250 790 D C -0.513 175.822 176.300 0.059 0.000 1.058 790 D CA -0.482 53.543 54.000 0.041 0.000 0.950 790 D CB 1.839 42.665 40.800 0.045 0.000 1.158 790 D HN -0.070 nan 8.370 nan 0.000 0.453 791 L N 2.383 123.641 121.223 0.059 0.000 2.262 791 L HA 0.226 4.570 4.340 0.006 0.000 0.288 791 L C -1.253 175.676 176.870 0.097 0.000 1.035 791 L CA -0.713 54.167 54.840 0.067 0.000 0.820 791 L CB 0.360 42.439 42.059 0.033 0.000 1.204 791 L HN 0.226 nan 8.230 nan 0.000 0.424 792 Y N 6.070 126.376 120.300 0.010 0.000 2.393 792 Y HA 0.498 5.051 4.550 0.006 0.000 0.338 792 Y C -0.518 175.390 175.900 0.014 0.000 1.029 792 Y CA -0.156 57.951 58.100 0.011 0.000 1.239 792 Y CB 0.728 39.193 38.460 0.008 0.000 1.170 792 Y HN 0.662 nan 8.280 nan 0.000 0.515 793 I N 5.966 126.189 120.570 -0.579 0.000 2.608 793 I HA 0.618 4.792 4.170 0.006 0.000 0.295 793 I C -1.294 174.459 176.117 -0.607 0.000 1.049 793 I CA -0.357 60.682 61.300 -0.436 0.000 1.063 793 I CB 1.589 39.476 38.000 -0.189 0.000 1.248 793 I HN 0.743 nan 8.210 nan 0.000 0.424 794 S N 5.634 121.125 115.700 -0.347 0.000 2.537 794 S HA 0.653 5.127 4.470 0.006 0.000 0.270 794 S C -1.430 173.128 174.600 -0.070 0.000 1.142 794 S CA -0.690 57.382 58.200 -0.214 0.000 0.870 794 S CB 1.486 64.594 63.200 -0.153 0.000 1.112 794 S HN 0.685 nan 8.310 nan 0.000 0.466 795 C N 2.205 121.484 119.300 -0.036 0.000 2.396 795 C HA 0.835 5.298 4.460 0.006 0.000 0.321 795 C C -0.101 174.899 174.990 0.017 0.000 1.233 795 C CA -0.348 58.676 59.018 0.009 0.000 1.440 795 C CB 1.122 28.866 27.740 0.007 0.000 2.110 795 C HN 0.961 nan 8.230 nan 0.000 0.473 796 T N 4.663 119.242 114.554 0.042 0.000 2.792 796 T HA 0.564 4.918 4.350 0.006 0.000 0.280 796 T C -0.396 174.330 174.700 0.043 0.000 0.990 796 T CA -0.241 61.867 62.100 0.012 0.000 0.960 796 T CB 0.826 69.677 68.868 -0.029 0.000 0.939 796 T HN 0.572 nan 8.240 nan 0.000 0.439 797 M N 4.689 124.299 119.600 0.017 0.000 1.980 797 M HA 0.277 4.761 4.480 0.006 0.000 0.282 797 M C -2.169 174.135 176.300 0.006 0.000 0.878 797 M CA -2.002 53.331 55.300 0.055 0.000 0.900 797 M CB 2.437 35.067 32.600 0.051 0.000 1.577 797 M HN 0.239 nan 8.290 nan 0.000 0.396 798 P HA 0.004 nan 4.420 nan 0.000 0.241 798 P C 0.162 177.452 177.300 -0.017 0.000 1.191 798 P CA 0.663 63.711 63.100 -0.087 0.000 0.771 798 P CB 0.251 31.810 31.700 -0.234 0.000 0.929 799 S N -1.449 114.277 115.700 0.043 0.000 2.569 799 S HA 0.315 4.788 4.470 0.006 0.000 0.215 799 S C -0.100 174.541 174.600 0.070 0.000 1.096 799 S CA -0.602 57.630 58.200 0.054 0.000 1.183 799 S CB -1.108 62.138 63.200 0.076 0.000 1.324 799 S HN -0.084 nan 8.310 nan 0.000 0.421 800 I N 2.470 123.079 120.570 0.064 0.000 2.406 800 I HA 0.147 4.320 4.170 0.006 0.000 0.293 800 I C 0.039 176.217 176.117 0.102 0.000 1.101 800 I CA 0.181 61.541 61.300 0.100 0.000 1.334 800 I CB 0.259 38.308 38.000 0.083 0.000 1.421 800 I HN 0.413 nan 8.210 nan 0.000 0.513 801 E N 7.465 127.754 120.200 0.147 0.000 2.081 801 E HA 0.652 5.005 4.350 0.006 0.000 0.281 801 E C -0.649 175.973 176.600 0.037 0.000 0.986 801 E CA -0.226 56.230 56.400 0.093 0.000 0.796 801 E CB 1.970 31.730 29.700 0.100 0.000 1.085 801 E HN 0.479 nan 8.360 nan 0.000 0.398 802 I N 1.500 122.042 120.570 -0.048 0.000 2.984 802 I HA 0.680 4.853 4.170 0.006 0.000 0.303 802 I C -1.052 174.986 176.117 -0.131 0.000 1.381 802 I CA -0.470 60.733 61.300 -0.160 0.000 0.988 802 I CB 2.222 40.144 38.000 -0.131 0.000 1.307 802 I HN 0.597 nan 8.210 nan 0.000 0.460 803 G N 0.715 109.417 108.800 -0.163 0.000 2.673 803 G HA2 0.440 4.404 3.960 0.006 0.000 0.292 803 G HA3 0.440 4.404 3.960 0.006 0.000 0.292 803 G C -0.377 174.449 174.900 -0.123 0.000 1.450 803 G CA 0.256 45.280 45.100 -0.127 0.000 0.837 803 G HN 0.623 nan 8.290 nan 0.000 0.505 804 T N -2.620 111.873 114.554 -0.102 0.000 3.044 804 T HA 0.459 4.812 4.350 0.006 0.000 0.260 804 T C 0.234 174.893 174.700 -0.069 0.000 1.019 804 T CA 0.077 62.128 62.100 -0.082 0.000 0.921 804 T CB 0.435 69.262 68.868 -0.068 0.000 1.053 804 T HN 0.550 nan 8.240 nan 0.000 0.533 805 V N 0.871 120.740 119.914 -0.076 0.000 2.876 805 V HA 0.811 4.934 4.120 0.006 0.000 0.312 805 V C 0.612 176.674 176.094 -0.054 0.000 1.085 805 V CA 0.057 62.322 62.300 -0.059 0.000 0.945 805 V CB 1.019 32.805 31.823 -0.062 0.000 1.017 805 V HN 0.887 nan 8.190 nan 0.000 0.428 806 G N 2.431 111.210 108.800 -0.035 0.000 2.730 806 G HA2 0.433 4.397 3.960 0.006 0.000 0.686 806 G HA3 0.433 4.397 3.960 0.006 0.000 0.686 806 G C 0.512 175.397 174.900 -0.026 0.000 1.343 806 G CA -0.144 44.941 45.100 -0.025 0.000 0.826 806 G HN 2.356 nan 8.290 nan 0.000 0.582 807 G N -0.039 108.753 108.800 -0.014 0.000 2.591 807 G HA2 0.148 4.111 3.960 0.006 0.000 0.298 807 G HA3 0.148 4.111 3.960 0.006 0.000 0.298 807 G C 1.957 176.852 174.900 -0.008 0.000 1.195 807 G CA 1.977 47.071 45.100 -0.010 0.000 0.989 807 G HN 2.514 nan 8.290 nan 0.000 0.551 808 G N -0.488 108.305 108.800 -0.012 0.000 2.534 808 G HA2 0.207 4.171 3.960 0.006 0.000 0.217 808 G HA3 0.207 4.171 3.960 0.006 0.000 0.217 808 G C 1.840 176.730 174.900 -0.016 0.000 1.128 808 G CA 2.250 47.347 45.100 -0.005 0.000 0.784 808 G HN 1.911 nan 8.290 nan 0.000 0.542 809 T N -1.550 112.985 114.554 -0.032 0.000 3.113 809 T HA -0.001 4.352 4.350 0.006 0.000 0.263 809 T C 1.816 176.499 174.700 -0.029 0.000 1.143 809 T CA 0.743 62.821 62.100 -0.037 0.000 1.090 809 T CB -0.179 68.658 68.868 -0.052 0.000 0.922 809 T HN 0.106 nan 8.240 nan 0.000 0.521 810 N N 0.979 119.666 118.700 -0.022 0.000 2.446 810 N HA 0.195 4.939 4.740 0.006 0.000 0.179 810 N C 0.405 175.899 175.510 -0.028 0.000 1.054 810 N CA 0.208 53.246 53.050 -0.020 0.000 0.905 810 N CB -0.146 38.334 38.487 -0.011 0.000 0.973 810 N HN 0.499 nan 8.380 nan 0.000 0.448 811 L N 0.944 122.152 121.223 -0.025 0.000 2.371 811 L HA 0.180 4.524 4.340 0.006 0.000 0.272 811 L C 1.758 178.596 176.870 -0.053 0.000 1.124 811 L CA -0.350 54.466 54.840 -0.041 0.000 0.816 811 L CB 1.184 43.241 42.059 -0.003 0.000 1.129 811 L HN -0.060 nan 8.230 nan 0.000 0.448 812 L N 2.511 123.678 121.223 -0.092 0.000 2.027 812 L HA -0.081 4.263 4.340 0.006 0.000 0.206 812 L C -0.369 176.466 176.870 -0.058 0.000 1.074 812 L CA 1.293 56.083 54.840 -0.083 0.000 0.745 812 L CB -1.265 40.725 42.059 -0.116 0.000 0.898 812 L HN 0.584 nan 8.230 nan 0.000 0.433 813 P HA -0.172 nan 4.420 nan 0.000 0.216 813 P C 1.386 178.680 177.300 -0.009 0.000 1.153 813 P CA 1.134 64.221 63.100 -0.023 0.000 0.848 813 P CB 0.080 31.780 31.700 -0.001 0.000 0.787 814 Q N -0.481 119.316 119.800 -0.006 0.000 2.124 814 Q HA -0.176 4.168 4.340 0.006 0.000 0.202 814 Q C 2.336 178.328 176.000 -0.014 0.000 0.977 814 Q CA 1.532 57.332 55.803 -0.005 0.000 0.850 814 Q CB -0.767 27.969 28.738 -0.004 0.000 0.901 814 Q HN 0.379 nan 8.270 nan 0.000 0.429 815 Q N -0.710 119.078 119.800 -0.020 0.000 2.170 815 Q HA -0.102 4.242 4.340 0.006 0.000 0.203 815 Q C 1.993 177.985 176.000 -0.014 0.000 0.976 815 Q CA 1.085 56.876 55.803 -0.021 0.000 0.858 815 Q CB -0.155 28.567 28.738 -0.027 0.000 0.907 815 Q HN 0.451 nan 8.270 nan 0.000 0.433 816 A N -0.032 122.780 122.820 -0.013 0.000 1.902 816 A HA -0.202 4.121 4.320 0.006 0.000 0.217 816 A C 2.242 179.827 177.584 0.002 0.000 1.181 816 A CA 1.284 53.316 52.037 -0.007 0.000 0.623 816 A CB -0.859 18.136 19.000 -0.008 0.000 0.818 816 A HN 0.489 nan 8.150 nan 0.000 0.443 817 C N -0.994 118.308 119.300 0.003 0.000 2.440 817 C HA 0.024 4.487 4.460 0.006 0.000 0.278 817 C C 2.640 177.636 174.990 0.010 0.000 1.295 817 C CA 0.872 59.896 59.018 0.010 0.000 1.738 817 C CB -1.451 26.295 27.740 0.011 0.000 1.987 817 C HN 0.631 nan 8.230 nan 0.000 0.492 818 L N 0.143 121.366 121.223 -0.000 0.000 2.046 818 L HA -0.227 4.117 4.340 0.006 0.000 0.208 818 L C 2.757 179.634 176.870 0.011 0.000 1.077 818 L CA 1.542 56.380 54.840 -0.003 0.000 0.747 818 L CB -0.691 41.358 42.059 -0.018 0.000 0.896 818 L HN 0.429 nan 8.230 nan 0.000 0.432 819 Q N -0.812 118.994 119.800 0.010 0.000 2.170 819 Q HA -0.243 4.100 4.340 0.006 0.000 0.203 819 Q C 2.296 178.314 176.000 0.029 0.000 0.976 819 Q CA 1.412 57.224 55.803 0.016 0.000 0.858 819 Q CB -0.109 28.633 28.738 0.006 0.000 0.907 819 Q HN 0.504 nan 8.270 nan 0.000 0.433 820 M N 0.069 119.689 119.600 0.032 0.000 2.149 820 M HA -0.185 4.298 4.480 0.006 0.000 0.261 820 M C 1.351 177.700 176.300 0.082 0.000 1.064 820 M CA 1.441 56.768 55.300 0.045 0.000 1.102 820 M CB 0.177 32.802 32.600 0.041 0.000 1.369 820 M HN 0.206 nan 8.290 nan 0.000 0.408 821 L N -1.076 120.206 121.223 0.098 0.000 2.592 821 L HA 0.226 4.570 4.340 0.006 0.000 0.227 821 L C 1.089 178.072 176.870 0.189 0.000 1.127 821 L CA 0.262 55.212 54.840 0.183 0.000 0.884 821 L CB -0.115 42.005 42.059 0.103 0.000 1.065 821 L HN 0.582 nan 8.230 nan 0.000 0.457 822 G N 0.971 109.834 108.800 0.105 0.000 2.182 822 G HA2 -0.244 3.719 3.960 0.006 0.000 0.248 822 G HA3 -0.244 3.719 3.960 0.006 0.000 0.248 822 G C 0.513 175.453 174.900 0.067 0.000 1.042 822 G CA 0.382 45.532 45.100 0.083 0.000 0.775 822 G HN 0.372 nan 8.290 nan 0.000 0.501 823 V N -3.716 116.222 119.914 0.041 0.000 3.337 823 V HA 0.464 4.587 4.120 0.006 0.000 0.307 823 V C 0.734 176.824 176.094 -0.006 0.000 1.505 823 V CA 0.543 62.851 62.300 0.014 0.000 1.072 823 V CB 0.780 32.600 31.823 -0.005 0.000 0.929 823 V HN 0.435 nan 8.190 nan 0.000 0.455 824 Q N 2.116 121.915 119.800 -0.002 0.000 2.315 824 Q HA 0.419 4.762 4.340 0.006 0.000 0.289 824 Q C 0.807 176.799 176.000 -0.014 0.000 1.044 824 Q CA 1.995 57.791 55.803 -0.012 0.000 0.920 824 Q CB 0.748 29.482 28.738 -0.008 0.000 1.214 824 Q HN 1.223 nan 8.270 nan 0.000 0.392 825 G N 2.509 111.295 108.800 -0.023 0.000 2.750 825 G HA2 -0.182 3.781 3.960 0.006 0.000 0.228 825 G HA3 -0.182 3.781 3.960 0.006 0.000 0.228 825 G C -0.579 174.306 174.900 -0.025 0.000 1.367 825 G CA -0.267 44.821 45.100 -0.022 0.000 0.871 825 G HN 1.049 nan 8.290 nan 0.000 0.560 826 A N -1.174 121.637 122.820 -0.015 0.000 2.425 826 A HA 0.502 4.825 4.320 0.006 0.000 0.249 826 A C 0.868 178.454 177.584 0.004 0.000 1.084 826 A CA 0.787 52.816 52.037 -0.013 0.000 0.781 826 A CB 0.610 19.622 19.000 0.019 0.000 1.019 826 A HN 2.289 nan 8.150 nan 0.000 0.490 827 C N 3.597 122.899 119.300 0.003 0.000 2.256 827 C HA 0.447 4.910 4.460 0.006 0.000 0.333 827 C C 1.371 176.386 174.990 0.042 0.000 1.183 827 C CA -0.785 58.245 59.018 0.019 0.000 1.692 827 C CB -1.498 26.250 27.740 0.013 0.000 2.274 827 C HN 1.002 nan 8.230 nan 0.000 0.509 828 K N 2.351 122.778 120.400 0.044 0.000 2.025 828 K HA -0.090 4.234 4.320 0.006 0.000 0.207 828 K C 1.772 178.406 176.600 0.057 0.000 1.049 828 K CA 2.101 58.423 56.287 0.057 0.000 0.933 828 K CB -0.013 32.512 32.500 0.042 0.000 0.714 828 K HN 0.858 nan 8.250 nan 0.000 0.438 829 D N -0.791 119.634 120.400 0.043 0.000 2.347 829 D HA -0.083 4.560 4.640 0.006 0.000 0.213 829 D C -0.056 176.270 176.300 0.042 0.000 0.985 829 D CA 0.526 54.549 54.000 0.039 0.000 0.879 829 D CB 0.004 40.821 40.800 0.029 0.000 0.919 829 D HN 0.004 nan 8.370 nan 0.000 0.526 830 N N 0.724 119.452 118.700 0.047 0.000 2.751 830 N HA 0.223 4.966 4.740 0.006 0.000 0.234 830 N C -3.022 172.518 175.510 0.050 0.000 1.403 830 N CA -1.503 51.575 53.050 0.047 0.000 0.747 830 N CB 1.340 39.848 38.487 0.034 0.000 1.326 830 N HN -0.231 nan 8.380 nan 0.000 0.532 831 P HA 0.212 nan 4.420 nan 0.000 0.263 831 P C 0.848 178.157 177.300 0.014 0.000 1.195 831 P CA 0.882 64.031 63.100 0.081 0.000 0.762 831 P CB 0.563 32.409 31.700 0.242 0.000 0.799 832 G N 3.085 111.853 108.800 -0.054 0.000 2.213 832 G HA2 -0.280 3.683 3.960 0.006 0.000 0.236 832 G HA3 -0.280 3.683 3.960 0.006 0.000 0.236 832 G C 1.135 176.012 174.900 -0.038 0.000 0.991 832 G CA 0.421 45.479 45.100 -0.070 0.000 0.629 832 G HN 0.522 nan 8.290 nan 0.000 0.517 833 E N 1.252 121.442 120.200 -0.016 0.000 2.150 833 E HA -0.035 4.318 4.350 0.006 0.000 0.193 833 E C 2.160 178.753 176.600 -0.012 0.000 0.985 833 E CA 1.895 58.293 56.400 -0.004 0.000 0.814 833 E CB -0.308 29.399 29.700 0.012 0.000 0.752 833 E HN 0.485 nan 8.360 nan 0.000 0.466 834 N N 0.008 118.695 118.700 -0.021 0.000 2.171 834 N HA -0.047 4.697 4.740 0.006 0.000 0.184 834 N C 1.478 176.962 175.510 -0.044 0.000 1.021 834 N CA 1.516 54.552 53.050 -0.025 0.000 0.854 834 N CB -0.491 37.981 38.487 -0.026 0.000 0.994 834 N HN 0.303 nan 8.380 nan 0.000 0.426 835 A N 1.088 123.872 122.820 -0.059 0.000 1.929 835 A HA -0.026 4.298 4.320 0.006 0.000 0.216 835 A C 2.221 179.771 177.584 -0.057 0.000 1.176 835 A CA 0.818 52.813 52.037 -0.070 0.000 0.628 835 A CB -0.267 18.683 19.000 -0.083 0.000 0.816 835 A HN 0.176 nan 8.150 nan 0.000 0.444 836 R N -1.016 119.458 120.500 -0.044 0.000 2.073 836 R HA -0.186 4.158 4.340 0.006 0.000 0.234 836 R C 2.488 178.762 176.300 -0.043 0.000 1.134 836 R CA 1.723 57.802 56.100 -0.034 0.000 0.952 836 R CB -0.256 30.032 30.300 -0.020 0.000 0.850 836 R HN 0.598 nan 8.270 nan 0.000 0.433 837 Q N 0.960 120.734 119.800 -0.044 0.000 2.084 837 Q HA -0.147 4.197 4.340 0.006 0.000 0.202 837 Q C 1.859 177.783 176.000 -0.127 0.000 0.978 837 Q CA 1.357 57.122 55.803 -0.065 0.000 0.844 837 Q CB -0.293 28.431 28.738 -0.023 0.000 0.898 837 Q HN 0.216 nan 8.270 nan 0.000 0.426 838 L N 0.007 121.169 121.223 -0.102 0.000 2.141 838 L HA 0.034 4.378 4.340 0.006 0.000 0.209 838 L C 2.008 178.824 176.870 -0.090 0.000 1.094 838 L CA 2.059 56.832 54.840 -0.112 0.000 0.763 838 L CB -1.064 40.941 42.059 -0.090 0.000 0.908 838 L HN 0.255 nan 8.230 nan 0.000 0.437 839 A N -0.613 122.169 122.820 -0.064 0.000 1.930 839 A HA -0.177 4.146 4.320 0.006 0.000 0.217 839 A C 2.427 179.982 177.584 -0.048 0.000 1.175 839 A CA 1.504 53.523 52.037 -0.031 0.000 0.627 839 A CB -0.458 18.529 19.000 -0.020 0.000 0.815 839 A HN 0.464 nan 8.150 nan 0.000 0.443 840 R N -0.755 119.697 120.500 -0.080 0.000 2.115 840 R HA 0.030 4.373 4.340 0.006 0.000 0.230 840 R C 1.868 178.081 176.300 -0.145 0.000 1.111 840 R CA 1.362 57.407 56.100 -0.092 0.000 0.976 840 R CB -0.387 29.861 30.300 -0.086 0.000 0.870 840 R HN 0.562 nan 8.270 nan 0.000 0.445 841 I N 0.041 120.473 120.570 -0.230 0.000 2.315 841 I HA -0.224 3.950 4.170 0.006 0.000 0.248 841 I C 2.131 178.163 176.117 -0.143 0.000 1.117 841 I CA 0.880 62.002 61.300 -0.298 0.000 1.404 841 I CB -0.078 37.658 38.000 -0.439 0.000 1.071 841 I HN -0.053 nan 8.210 nan 0.000 0.419 842 V N -0.125 119.741 119.914 -0.081 0.000 2.343 842 V HA -0.355 3.769 4.120 0.006 0.000 0.247 842 V C 2.519 178.592 176.094 -0.035 0.000 1.051 842 V CA 2.001 64.287 62.300 -0.024 0.000 1.036 842 V CB -0.528 31.326 31.823 0.051 0.000 0.654 842 V HN 0.642 nan 8.190 nan 0.000 0.451 843 C N 0.661 119.939 119.300 -0.036 0.000 2.457 843 C HA 0.040 4.503 4.460 0.006 0.000 0.278 843 C C 2.908 177.879 174.990 -0.033 0.000 1.309 843 C CA 0.694 59.695 59.018 -0.027 0.000 1.735 843 C CB -1.470 26.257 27.740 -0.021 0.000 1.992 843 C HN 0.639 nan 8.230 nan 0.000 0.493 844 G N -0.263 108.510 108.800 -0.045 0.000 2.402 844 G HA2 -0.134 3.829 3.960 0.006 0.000 0.216 844 G HA3 -0.134 3.829 3.960 0.006 0.000 0.216 844 G C 1.767 176.652 174.900 -0.025 0.000 1.162 844 G CA 1.573 46.654 45.100 -0.033 0.000 0.777 844 G HN 0.530 nan 8.290 nan 0.000 0.539 845 T N 0.847 115.379 114.554 -0.037 0.000 2.867 845 T HA -0.061 4.293 4.350 0.006 0.000 0.268 845 T C 2.478 177.153 174.700 -0.041 0.000 1.057 845 T CA 0.926 63.008 62.100 -0.030 0.000 1.136 845 T CB -0.154 68.693 68.868 -0.035 0.000 0.874 845 T HN 0.041 nan 8.240 nan 0.000 0.466 846 V N 1.685 121.569 119.914 -0.050 0.000 2.343 846 V HA -0.188 3.935 4.120 0.006 0.000 0.247 846 V C 2.446 178.524 176.094 -0.027 0.000 1.051 846 V CA 1.807 64.071 62.300 -0.060 0.000 1.036 846 V CB -0.524 31.270 31.823 -0.049 0.000 0.654 846 V HN 0.491 nan 8.190 nan 0.000 0.451 847 M N -0.480 119.110 119.600 -0.017 0.000 2.229 847 M HA -0.135 4.348 4.480 0.006 0.000 0.264 847 M C 2.095 178.396 176.300 0.003 0.000 1.063 847 M CA 1.952 57.247 55.300 -0.009 0.000 1.114 847 M CB -0.233 32.352 32.600 -0.026 0.000 1.387 847 M HN 0.365 nan 8.290 nan 0.000 0.420 848 A N 0.147 122.970 122.820 0.004 0.000 1.877 848 A HA -0.055 4.269 4.320 0.006 0.000 0.216 848 A C 2.272 179.882 177.584 0.044 0.000 1.186 848 A CA 1.815 53.862 52.037 0.018 0.000 0.620 848 A CB -1.702 17.308 19.000 0.016 0.000 0.822 848 A HN 0.600 nan 8.150 nan 0.000 0.443 849 G N -0.413 108.413 108.800 0.044 0.000 2.440 849 G HA2 -0.231 3.733 3.960 0.006 0.000 0.218 849 G HA3 -0.231 3.733 3.960 0.006 0.000 0.218 849 G C 1.404 176.489 174.900 0.308 0.000 1.154 849 G CA 1.082 46.266 45.100 0.141 0.000 0.767 849 G HN 0.510 nan 8.290 nan 0.000 0.552 850 E N 0.349 120.653 120.200 0.172 0.000 2.051 850 E HA -0.042 4.311 4.350 0.006 0.000 0.192 850 E C 2.664 179.306 176.600 0.069 0.000 0.991 850 E CA 0.301 56.785 56.400 0.140 0.000 0.799 850 E CB -0.491 29.257 29.700 0.081 0.000 0.748 850 E HN 0.407 nan 8.360 nan 0.000 0.449 851 L N 0.754 122.005 121.223 0.047 0.000 1.997 851 L HA -0.266 4.077 4.340 0.006 0.000 0.216 851 L C 2.746 179.629 176.870 0.022 0.000 1.074 851 L CA 1.637 56.490 54.840 0.022 0.000 0.763 851 L CB -0.381 41.686 42.059 0.014 0.000 0.890 851 L HN 0.145 nan 8.230 nan 0.000 0.434 852 S N -0.571 115.152 115.700 0.039 0.000 2.345 852 S HA -0.168 4.306 4.470 0.006 0.000 0.219 852 S C 1.836 176.433 174.600 -0.004 0.000 1.031 852 S CA 1.236 59.451 58.200 0.026 0.000 0.984 852 S CB -0.236 62.992 63.200 0.046 0.000 0.874 852 S HN 0.302 nan 8.310 nan 0.000 0.451 853 L N 1.741 122.945 121.223 -0.031 0.000 2.046 853 L HA 0.048 4.392 4.340 0.006 0.000 0.208 853 L C 2.209 179.018 176.870 -0.100 0.000 1.077 853 L CA 1.890 56.642 54.840 -0.147 0.000 0.747 853 L CB -0.686 41.091 42.059 -0.470 0.000 0.896 853 L HN 0.308 nan 8.230 nan 0.000 0.432 854 M N -0.774 118.791 119.600 -0.059 0.000 2.229 854 M HA -0.075 4.408 4.480 0.006 0.000 0.264 854 M C 2.328 178.615 176.300 -0.021 0.000 1.063 854 M CA 1.544 56.823 55.300 -0.035 0.000 1.114 854 M CB -1.536 31.057 32.600 -0.011 0.000 1.387 854 M HN 0.463 nan 8.290 nan 0.000 0.420 855 A N 0.024 122.835 122.820 -0.015 0.000 1.929 855 A HA 0.140 4.463 4.320 0.006 0.000 0.216 855 A C 2.432 180.010 177.584 -0.010 0.000 1.176 855 A CA 1.572 53.604 52.037 -0.007 0.000 0.628 855 A CB -0.722 18.277 19.000 -0.002 0.000 0.816 855 A HN 0.435 nan 8.150 nan 0.000 0.444 856 A N -0.030 122.779 122.820 -0.018 0.000 1.877 856 A HA -0.069 4.254 4.320 0.006 0.000 0.216 856 A C 2.151 179.727 177.584 -0.014 0.000 1.186 856 A CA 1.557 53.584 52.037 -0.017 0.000 0.620 856 A CB -0.615 18.368 19.000 -0.028 0.000 0.822 856 A HN 0.460 nan 8.150 nan 0.000 0.443 857 L N -0.948 120.259 121.223 -0.027 0.000 2.093 857 L HA -0.144 4.200 4.340 0.006 0.000 0.208 857 L C 3.058 179.922 176.870 -0.010 0.000 1.085 857 L CA 0.911 55.737 54.840 -0.023 0.000 0.755 857 L CB -0.453 41.584 42.059 -0.037 0.000 0.904 857 L HN 0.437 nan 8.230 nan 0.000 0.435 858 A N -0.119 122.697 122.820 -0.007 0.000 1.930 858 A HA -0.111 4.213 4.320 0.006 0.000 0.217 858 A C 2.470 180.057 177.584 0.006 0.000 1.175 858 A CA 1.674 53.711 52.037 -0.000 0.000 0.627 858 A CB -0.529 18.472 19.000 0.001 0.000 0.815 858 A HN 0.395 nan 8.150 nan 0.000 0.443 859 A N -1.530 121.295 122.820 0.009 0.000 1.898 859 A HA 0.449 4.772 4.320 0.006 0.000 0.214 859 A C 1.710 179.314 177.584 0.034 0.000 1.183 859 A CA 1.683 53.730 52.037 0.018 0.000 0.622 859 A CB -0.992 18.016 19.000 0.014 0.000 0.824 859 A HN 2.141 nan 8.150 nan 0.000 0.444 860 G N -2.632 106.190 108.800 0.036 0.000 2.660 860 G HA2 0.252 4.216 3.960 0.006 0.000 0.247 860 G HA3 0.252 4.216 3.960 0.006 0.000 0.247 860 G C -0.079 174.897 174.900 0.126 0.000 1.328 860 G CA 0.244 45.375 45.100 0.053 0.000 0.884 860 G HN 1.843 nan 8.290 nan 0.000 0.531 861 H N 0.000 119.063 119.070 -0.012 0.000 2.539 861 H HA 0.000 4.560 4.556 0.006 0.000 0.296 861 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 861 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 861 H HN 0.000 nan 8.280 nan 0.000 0.496