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 3gyt_1_A DATA FIRST_RESID 512 DATA SEQUENCE YTLSEKDLKE LDSIRDSFQC MNEPLDNDQQ ASTLAKKEHN PTDILNVMDI DATA SEQUENCE TMRRLVKMAK RLGAFNEISE AGKFSLLKGG MIEMLTIRGV TVFNADKGVW DATA SEQUENCE QTPVDGHSQI SFNMFDKLRP DIKDTQKKGF LHFFNLLHSD VRKNDLAIDI DATA SEQUENCE IVLMVLFDSK REGLVSQQDK ETVEKLHRNY ESLLHRYLYS IHKEEAEQRF DATA SEQUENCE ASIPKALVAL RKVAENAVTL FLGAGNTTEA ASLPKEFFAT NY 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 512 Y HA 0.000 nan 4.550 nan 0.000 0.201 512 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 512 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 512 Y CB 0.000 38.454 38.460 -0.010 0.000 1.050 513 T N 1.922 116.603 114.554 0.211 0.000 2.868 513 T HA 0.547 4.895 4.350 -0.004 0.000 0.292 513 T C -0.151 174.598 174.700 0.082 0.000 1.028 513 T CA -0.618 61.547 62.100 0.109 0.000 1.059 513 T CB 0.249 69.177 68.868 0.100 0.000 0.991 513 T HN 0.394 nan 8.240 nan 0.000 0.531 514 L N 2.382 123.645 121.223 0.066 0.000 2.439 514 L HA 0.311 4.649 4.340 -0.004 0.000 0.269 514 L C 1.366 178.266 176.870 0.050 0.000 1.179 514 L CA -0.803 54.076 54.840 0.065 0.000 0.828 514 L CB 0.647 42.761 42.059 0.092 0.000 1.106 514 L HN 0.989 nan 8.230 nan 0.000 0.467 515 S N 0.131 115.854 115.700 0.038 0.000 2.608 515 S HA 0.044 4.512 4.470 -0.004 0.000 0.261 515 S C 0.946 175.563 174.600 0.028 0.000 1.314 515 S CA -0.177 58.038 58.200 0.025 0.000 0.992 515 S CB 0.900 64.108 63.200 0.013 0.000 0.935 515 S HN 0.789 nan 8.310 nan 0.000 0.564 516 E N 0.763 120.974 120.200 0.020 0.000 2.110 516 E HA -0.231 4.116 4.350 -0.004 0.000 0.193 516 E C 1.869 178.482 176.600 0.022 0.000 0.988 516 E CA 1.147 57.559 56.400 0.021 0.000 0.804 516 E CB -0.227 29.482 29.700 0.014 0.000 0.745 516 E HN 0.707 nan 8.360 nan 0.000 0.458 517 K N 0.554 120.964 120.400 0.016 0.000 2.057 517 K HA -0.185 4.133 4.320 -0.004 0.000 0.207 517 K C 1.490 178.103 176.600 0.021 0.000 1.049 517 K CA 1.816 58.111 56.287 0.013 0.000 0.931 517 K CB -0.035 32.467 32.500 0.004 0.000 0.714 517 K HN 0.126 nan 8.250 nan 0.000 0.440 518 D N 0.922 121.339 120.400 0.028 0.000 2.144 518 D HA -0.130 4.508 4.640 -0.004 0.000 0.200 518 D C 1.998 178.329 176.300 0.052 0.000 0.978 518 D CA 0.835 54.860 54.000 0.042 0.000 0.833 518 D CB -0.128 40.707 40.800 0.058 0.000 0.961 518 D HN 0.211 nan 8.370 nan 0.000 0.470 519 L N 0.520 121.775 121.223 0.053 0.000 2.083 519 L HA -0.163 4.175 4.340 -0.004 0.000 0.209 519 L C 2.438 179.335 176.870 0.046 0.000 1.083 519 L CA 1.055 55.929 54.840 0.056 0.000 0.752 519 L CB -0.254 41.837 42.059 0.052 0.000 0.899 519 L HN -0.026 nan 8.230 nan 0.000 0.433 520 K N -0.289 120.134 120.400 0.038 0.000 2.097 520 K HA -0.202 4.115 4.320 -0.004 0.000 0.206 520 K C 2.191 178.817 176.600 0.042 0.000 1.049 520 K CA 1.081 57.390 56.287 0.036 0.000 0.933 520 K CB 0.103 32.620 32.500 0.028 0.000 0.717 520 K HN 0.074 nan 8.250 nan 0.000 0.442 521 E N 0.504 120.730 120.200 0.043 0.000 2.107 521 E HA -0.113 4.235 4.350 -0.004 0.000 0.191 521 E C 1.838 178.476 176.600 0.064 0.000 0.982 521 E CA 0.771 57.204 56.400 0.055 0.000 0.809 521 E CB 0.028 29.755 29.700 0.045 0.000 0.756 521 E HN 0.156 nan 8.360 nan 0.000 0.459 522 L N 1.432 122.681 121.223 0.043 0.000 2.141 522 L HA -0.131 4.206 4.340 -0.004 0.000 0.209 522 L C 1.888 178.780 176.870 0.037 0.000 1.094 522 L CA 1.352 56.203 54.840 0.019 0.000 0.763 522 L CB -0.612 41.453 42.059 0.009 0.000 0.908 522 L HN 0.014 nan 8.230 nan 0.000 0.437 523 D N -1.332 119.097 120.400 0.047 0.000 2.117 523 D HA -0.183 4.455 4.640 -0.004 0.000 0.197 523 D C 2.376 178.715 176.300 0.065 0.000 0.987 523 D CA 1.533 55.563 54.000 0.051 0.000 0.829 523 D CB -0.016 40.812 40.800 0.045 0.000 0.961 523 D HN 0.246 nan 8.370 nan 0.000 0.460 524 S N -0.062 115.682 115.700 0.073 0.000 2.368 524 S HA -0.113 4.355 4.470 -0.004 0.000 0.225 524 S C 1.986 176.662 174.600 0.126 0.000 1.030 524 S CA 0.543 58.797 58.200 0.091 0.000 0.999 524 S CB -0.073 63.184 63.200 0.095 0.000 0.844 524 S HN 0.054 nan 8.310 nan 0.000 0.459 525 I N 1.748 122.402 120.570 0.140 0.000 2.179 525 I HA -0.070 4.097 4.170 -0.004 0.000 0.242 525 I C 2.633 178.885 176.117 0.225 0.000 1.088 525 I CA 1.369 62.788 61.300 0.198 0.000 1.357 525 I CB -1.535 36.525 38.000 0.100 0.000 1.051 525 I HN 0.332 nan 8.210 nan 0.000 0.409 526 R N 1.500 122.071 120.500 0.118 0.000 2.073 526 R HA -0.178 4.160 4.340 -0.004 0.000 0.234 526 R C 1.853 178.233 176.300 0.133 0.000 1.134 526 R CA 1.756 57.919 56.100 0.105 0.000 0.952 526 R CB -0.377 29.959 30.300 0.059 0.000 0.850 526 R HN 0.288 nan 8.270 nan 0.000 0.433 527 D N -0.529 119.934 120.400 0.105 0.000 2.117 527 D HA -0.102 4.535 4.640 -0.004 0.000 0.197 527 D C 1.897 178.240 176.300 0.071 0.000 0.987 527 D CA 1.648 55.695 54.000 0.079 0.000 0.829 527 D CB -0.275 40.561 40.800 0.061 0.000 0.961 527 D HN 0.189 nan 8.370 nan 0.000 0.460 528 S N -0.076 115.677 115.700 0.087 0.000 2.382 528 S HA -0.094 4.374 4.470 -0.004 0.000 0.228 528 S C 1.531 176.048 174.600 -0.138 0.000 1.027 528 S CA 0.594 58.778 58.200 -0.026 0.000 0.991 528 S CB -0.254 62.924 63.200 -0.036 0.000 0.823 528 S HN 0.219 nan 8.310 nan 0.000 0.469 529 F N 1.972 121.910 119.950 -0.019 0.000 2.797 529 F HA 0.088 4.612 4.527 -0.004 0.000 0.302 529 F C 2.154 177.945 175.800 -0.015 0.000 1.130 529 F CA -0.022 57.963 58.000 -0.025 0.000 1.387 529 F CB -0.432 38.551 39.000 -0.028 0.000 1.107 529 F HN 0.226 nan 8.300 nan 0.000 0.577 530 Q N 0.133 120.007 119.800 0.123 0.000 2.291 530 Q HA -0.170 4.168 4.340 -0.004 0.000 0.205 530 Q C 2.089 178.115 176.000 0.044 0.000 0.970 530 Q CA 1.797 57.648 55.803 0.079 0.000 0.876 530 Q CB -1.481 27.290 28.738 0.056 0.000 0.935 530 Q HN 0.521 nan 8.270 nan 0.000 0.455 531 C N -1.339 117.968 119.300 0.013 0.000 2.448 531 C HA 0.191 4.649 4.460 -0.004 0.000 0.280 531 C C 2.187 177.177 174.990 0.000 0.000 1.398 531 C CA -0.189 58.824 59.018 -0.008 0.000 1.774 531 C CB -0.656 27.059 27.740 -0.042 0.000 1.888 531 C HN 0.443 nan 8.230 nan 0.000 0.519 532 M N 2.212 121.827 119.600 0.024 0.000 2.159 532 M HA -0.089 4.388 4.480 -0.004 0.000 0.263 532 M C 1.386 177.710 176.300 0.040 0.000 1.063 532 M CA 1.427 56.750 55.300 0.040 0.000 1.110 532 M CB -1.612 31.056 32.600 0.113 0.000 1.374 532 M HN 0.615 nan 8.290 nan 0.000 0.411 533 N N -0.278 118.450 118.700 0.048 0.000 2.214 533 N HA 0.084 4.822 4.740 -0.004 0.000 0.214 533 N C -0.207 175.318 175.510 0.026 0.000 1.132 533 N CA -0.207 52.866 53.050 0.039 0.000 0.856 533 N CB 0.826 39.341 38.487 0.046 0.000 1.020 533 N HN 0.402 nan 8.380 nan 0.000 0.509 534 E N 2.121 122.333 120.200 0.019 0.000 2.408 534 E HA 0.089 4.437 4.350 -0.004 0.000 0.259 534 E C -2.227 174.378 176.600 0.008 0.000 1.110 534 E CA -1.603 54.804 56.400 0.012 0.000 0.929 534 E CB 0.526 30.231 29.700 0.008 0.000 0.971 534 E HN 0.081 nan 8.360 nan 0.000 0.438 535 P HA -0.012 nan 4.420 nan 0.000 0.269 535 P C -0.373 176.929 177.300 0.003 0.000 1.209 535 P CA 0.225 63.328 63.100 0.004 0.000 0.776 535 P CB 0.512 32.214 31.700 0.002 0.000 0.876 536 L N 2.344 123.569 121.223 0.003 0.000 2.485 536 L HA 0.005 4.342 4.340 -0.004 0.000 0.275 536 L C 1.789 178.660 176.870 0.002 0.000 1.207 536 L CA 0.529 55.370 54.840 0.001 0.000 0.855 536 L CB 0.026 42.087 42.059 0.004 0.000 1.114 536 L HN 0.492 nan 8.230 nan 0.000 0.485 537 D N 1.421 121.822 120.400 0.000 0.000 2.380 537 D HA -0.030 4.607 4.640 -0.004 0.000 0.212 537 D C 0.457 176.758 176.300 0.001 0.000 1.021 537 D CA 0.181 54.182 54.000 0.001 0.000 0.884 537 D CB 0.544 41.343 40.800 -0.000 0.000 1.001 537 D HN 0.658 nan 8.370 nan 0.000 0.506 538 N N 0.250 118.951 118.700 0.000 0.000 2.515 538 N HA -0.002 4.736 4.740 -0.004 0.000 0.279 538 N C 0.050 175.562 175.510 0.003 0.000 1.164 538 N CA -0.390 52.660 53.050 0.001 0.000 0.982 538 N CB 1.455 39.941 38.487 -0.001 0.000 1.170 538 N HN -0.246 nan 8.380 nan 0.000 0.474 539 D N 0.851 121.253 120.400 0.003 0.000 2.327 539 D HA -0.010 4.628 4.640 -0.004 0.000 0.205 539 D C 1.430 177.733 176.300 0.005 0.000 0.989 539 D CA 0.840 54.843 54.000 0.005 0.000 0.873 539 D CB 0.364 41.167 40.800 0.005 0.000 0.955 539 D HN 0.545 nan 8.370 nan 0.000 0.515 540 Q N 0.092 119.893 119.800 0.002 0.000 2.050 540 Q HA -0.156 4.181 4.340 -0.004 0.000 0.202 540 Q C 2.070 178.073 176.000 0.005 0.000 0.980 540 Q CA 1.076 56.880 55.803 0.001 0.000 0.840 540 Q CB -0.049 28.688 28.738 -0.003 0.000 0.898 540 Q HN 0.400 nan 8.270 nan 0.000 0.424 541 Q N 0.141 119.942 119.800 0.003 0.000 2.096 541 Q HA -0.157 4.180 4.340 -0.004 0.000 0.204 541 Q C 2.072 178.082 176.000 0.015 0.000 0.982 541 Q CA 1.390 57.195 55.803 0.004 0.000 0.850 541 Q CB -0.228 28.509 28.738 -0.003 0.000 0.901 541 Q HN 0.355 nan 8.270 nan 0.000 0.422 542 A N 0.357 123.187 122.820 0.016 0.000 1.930 542 A HA -0.174 4.143 4.320 -0.004 0.000 0.217 542 A C 2.178 179.782 177.584 0.033 0.000 1.175 542 A CA 1.594 53.646 52.037 0.024 0.000 0.627 542 A CB -0.645 18.366 19.000 0.019 0.000 0.815 542 A HN 0.302 nan 8.150 nan 0.000 0.443 543 S N -0.877 114.837 115.700 0.024 0.000 2.368 543 S HA -0.135 4.333 4.470 -0.004 0.000 0.224 543 S C 2.074 176.692 174.600 0.030 0.000 1.029 543 S CA 2.155 60.367 58.200 0.022 0.000 0.988 543 S CB -0.588 62.617 63.200 0.009 0.000 0.838 543 S HN 0.616 nan 8.310 nan 0.000 0.462 544 T N 2.700 117.277 114.554 0.038 0.000 2.652 544 T HA -0.027 4.321 4.350 -0.004 0.000 0.267 544 T C 1.697 176.497 174.700 0.167 0.000 1.039 544 T CA 1.488 63.632 62.100 0.072 0.000 1.153 544 T CB -0.497 68.407 68.868 0.060 0.000 0.863 544 T HN 0.317 nan 8.240 nan 0.000 0.428 545 L N 0.446 121.751 121.223 0.137 0.000 2.353 545 L HA -0.058 4.279 4.340 -0.004 0.000 0.220 545 L C 2.644 179.638 176.870 0.206 0.000 1.133 545 L CA 0.714 55.663 54.840 0.181 0.000 0.798 545 L CB -0.394 41.713 42.059 0.081 0.000 0.922 545 L HN 0.275 nan 8.230 nan 0.000 0.445 546 A N -0.818 122.076 122.820 0.124 0.000 2.030 546 A HA 0.008 4.326 4.320 -0.004 0.000 0.215 546 A C 0.993 178.597 177.584 0.033 0.000 1.164 546 A CA -0.030 52.057 52.037 0.083 0.000 0.697 546 A CB -0.018 19.013 19.000 0.051 0.000 0.827 546 A HN 0.199 nan 8.150 nan 0.000 0.457 547 K N 1.031 121.406 120.400 -0.041 0.000 2.561 547 K HA -0.059 4.259 4.320 -0.004 0.000 0.280 547 K C 0.961 177.417 176.600 -0.240 0.000 0.975 547 K CA 0.545 56.717 56.287 -0.192 0.000 1.024 547 K CB 0.502 32.798 32.500 -0.339 0.000 0.883 547 K HN 0.388 nan 8.250 nan 0.000 0.496 548 K N 2.278 122.582 120.400 -0.161 0.000 2.305 548 K HA -0.015 4.303 4.320 -0.004 0.000 0.199 548 K C -0.164 176.362 176.600 -0.123 0.000 1.047 548 K CA 1.230 57.463 56.287 -0.090 0.000 0.976 548 K CB 0.354 32.826 32.500 -0.047 0.000 0.765 548 K HN 0.574 nan 8.250 nan 0.000 0.474 549 E N 0.698 120.758 120.200 -0.233 0.000 2.275 549 E HA 0.259 4.607 4.350 -0.004 0.000 0.270 549 E C -1.476 174.936 176.600 -0.313 0.000 0.882 549 E CA -0.688 55.609 56.400 -0.171 0.000 0.758 549 E CB 1.438 31.095 29.700 -0.070 0.000 1.195 549 E HN 0.228 nan 8.360 nan 0.000 0.419 550 H N 1.437 120.513 119.070 0.010 0.000 2.541 550 H HA 0.187 4.740 4.556 -0.004 0.000 0.316 550 H C -0.068 175.251 175.328 -0.014 0.000 1.043 550 H CA -0.866 55.180 56.048 -0.003 0.000 1.232 550 H CB 0.615 30.376 29.762 -0.001 0.000 1.406 550 H HN 0.451 nan 8.280 nan 0.000 0.469 551 N N 3.119 121.856 118.700 0.062 0.000 2.413 551 N HA 0.193 4.931 4.740 -0.004 0.000 0.266 551 N C -2.020 173.517 175.510 0.045 0.000 1.238 551 N CA -2.066 51.003 53.050 0.031 0.000 0.972 551 N CB 0.436 38.923 38.487 0.002 0.000 1.210 551 N HN 0.125 nan 8.380 nan 0.000 0.547 552 P HA -0.171 nan 4.420 nan 0.000 0.216 552 P C 0.895 178.256 177.300 0.100 0.000 1.154 552 P CA 1.972 65.159 63.100 0.145 0.000 0.865 552 P CB -0.055 31.735 31.700 0.150 0.000 0.789 553 T N -0.823 113.735 114.554 0.007 0.000 2.746 553 T HA -0.136 4.211 4.350 -0.004 0.000 0.267 553 T C 1.299 175.968 174.700 -0.050 0.000 1.039 553 T CA 1.549 63.614 62.100 -0.058 0.000 1.142 553 T CB -0.941 67.888 68.868 -0.065 0.000 0.866 553 T HN 0.174 nan 8.240 nan 0.000 0.444 554 D N 0.841 121.241 120.400 -0.000 0.000 2.144 554 D HA -0.011 4.627 4.640 -0.004 0.000 0.200 554 D C 1.992 178.296 176.300 0.006 0.000 0.978 554 D CA 0.779 54.803 54.000 0.040 0.000 0.833 554 D CB -0.258 40.625 40.800 0.138 0.000 0.961 554 D HN 0.325 nan 8.370 nan 0.000 0.470 555 I N 0.778 121.341 120.570 -0.012 0.000 2.394 555 I HA -0.193 3.975 4.170 -0.004 0.000 0.251 555 I C 2.443 178.458 176.117 -0.169 0.000 1.136 555 I CA 0.634 61.877 61.300 -0.094 0.000 1.425 555 I CB -0.148 37.819 38.000 -0.055 0.000 1.079 555 I HN -0.045 nan 8.210 nan 0.000 0.425 556 L N 0.026 121.119 121.223 -0.218 0.000 2.156 556 L HA -0.163 4.175 4.340 -0.004 0.000 0.208 556 L C 2.149 178.899 176.870 -0.200 0.000 1.095 556 L CA 0.926 55.561 54.840 -0.343 0.000 0.770 556 L CB -0.597 41.184 42.059 -0.464 0.000 0.914 556 L HN 0.307 nan 8.230 nan 0.000 0.439 557 N N -0.355 118.267 118.700 -0.131 0.000 2.171 557 N HA -0.118 4.619 4.740 -0.004 0.000 0.184 557 N C 1.909 177.369 175.510 -0.084 0.000 1.021 557 N CA 1.048 54.047 53.050 -0.086 0.000 0.854 557 N CB -0.375 38.081 38.487 -0.050 0.000 0.994 557 N HN 0.080 nan 8.380 nan 0.000 0.426 558 V N 1.935 121.789 119.914 -0.099 0.000 2.332 558 V HA -0.217 3.901 4.120 -0.004 0.000 0.248 558 V C 2.288 178.300 176.094 -0.136 0.000 1.055 558 V CA 1.450 63.679 62.300 -0.119 0.000 1.038 558 V CB -0.475 31.241 31.823 -0.177 0.000 0.651 558 V HN 0.290 nan 8.190 nan 0.000 0.450 559 M N -0.316 119.187 119.600 -0.162 0.000 2.279 559 M HA -0.187 4.291 4.480 -0.004 0.000 0.264 559 M C 1.984 178.225 176.300 -0.098 0.000 1.062 559 M CA 2.003 57.215 55.300 -0.146 0.000 1.099 559 M CB -0.636 31.868 32.600 -0.160 0.000 1.394 559 M HN 0.369 nan 8.290 nan 0.000 0.426 560 D N 1.005 121.355 120.400 -0.083 0.000 2.149 560 D HA -0.172 4.465 4.640 -0.004 0.000 0.198 560 D C 1.735 178.007 176.300 -0.047 0.000 0.990 560 D CA 1.253 55.224 54.000 -0.048 0.000 0.839 560 D CB 0.166 40.941 40.800 -0.042 0.000 0.948 560 D HN 0.163 nan 8.370 nan 0.000 0.460 561 I N 0.517 121.053 120.570 -0.056 0.000 2.127 561 I HA -0.226 3.941 4.170 -0.004 0.000 0.241 561 I C 2.310 178.394 176.117 -0.055 0.000 1.075 561 I CA 1.350 62.622 61.300 -0.048 0.000 1.334 561 I CB -1.684 36.288 38.000 -0.047 0.000 1.040 561 I HN 0.126 nan 8.210 nan 0.000 0.405 562 T N 1.062 115.574 114.554 -0.071 0.000 2.777 562 T HA -0.136 4.212 4.350 -0.004 0.000 0.266 562 T C 2.040 176.687 174.700 -0.089 0.000 1.040 562 T CA 1.321 63.376 62.100 -0.075 0.000 1.141 562 T CB -0.216 68.599 68.868 -0.088 0.000 0.868 562 T HN 0.221 nan 8.240 nan 0.000 0.444 563 M N 0.448 119.988 119.600 -0.100 0.000 2.117 563 M HA -0.047 4.431 4.480 -0.004 0.000 0.262 563 M C 2.565 178.811 176.300 -0.090 0.000 1.065 563 M CA 1.571 56.796 55.300 -0.125 0.000 1.114 563 M CB -0.292 32.236 32.600 -0.121 0.000 1.361 563 M HN 0.088 nan 8.290 nan 0.000 0.408 564 R N -0.468 119.998 120.500 -0.057 0.000 2.090 564 R HA -0.040 4.298 4.340 -0.004 0.000 0.228 564 R C 2.226 178.487 176.300 -0.064 0.000 1.110 564 R CA 1.030 57.105 56.100 -0.041 0.000 0.973 564 R CB -0.147 30.139 30.300 -0.023 0.000 0.869 564 R HN 0.361 nan 8.270 nan 0.000 0.440 565 R N 0.260 120.717 120.500 -0.072 0.000 2.115 565 R HA -0.023 4.315 4.340 -0.004 0.000 0.230 565 R C 2.158 178.376 176.300 -0.136 0.000 1.111 565 R CA 0.678 56.727 56.100 -0.085 0.000 0.976 565 R CB -0.164 30.099 30.300 -0.062 0.000 0.870 565 R HN 0.154 nan 8.270 nan 0.000 0.445 566 L N 0.807 121.943 121.223 -0.145 0.000 2.093 566 L HA -0.118 4.220 4.340 -0.004 0.000 0.208 566 L C 2.071 178.793 176.870 -0.246 0.000 1.085 566 L CA 1.535 56.255 54.840 -0.201 0.000 0.755 566 L CB -0.359 41.593 42.059 -0.179 0.000 0.904 566 L HN 0.048 nan 8.230 nan 0.000 0.435 567 V N -0.031 119.775 119.914 -0.179 0.000 2.358 567 V HA -0.271 3.847 4.120 -0.004 0.000 0.246 567 V C 2.485 178.476 176.094 -0.171 0.000 1.047 567 V CA 1.502 63.704 62.300 -0.164 0.000 1.035 567 V CB -0.481 31.302 31.823 -0.067 0.000 0.658 567 V HN 0.417 nan 8.190 nan 0.000 0.452 568 K N -0.349 119.969 120.400 -0.138 0.000 2.063 568 K HA -0.201 4.117 4.320 -0.004 0.000 0.208 568 K C 2.238 178.725 176.600 -0.189 0.000 1.048 568 K CA 1.695 57.909 56.287 -0.122 0.000 0.928 568 K CB -0.338 32.107 32.500 -0.093 0.000 0.713 568 K HN 0.316 nan 8.250 nan 0.000 0.442 569 M N 1.133 120.562 119.600 -0.284 0.000 2.080 569 M HA -0.166 4.312 4.480 -0.004 0.000 0.260 569 M C 2.117 178.162 176.300 -0.425 0.000 1.068 569 M CA 2.084 57.129 55.300 -0.425 0.000 1.109 569 M CB -0.520 31.678 32.600 -0.669 0.000 1.342 569 M HN 0.157 nan 8.290 nan 0.000 0.405 570 A N 0.355 122.876 122.820 -0.498 0.000 1.929 570 A HA -0.153 4.164 4.320 -0.004 0.000 0.216 570 A C 2.107 179.392 177.584 -0.498 0.000 1.176 570 A CA 1.601 53.187 52.037 -0.753 0.000 0.628 570 A CB -0.509 17.761 19.000 -1.218 0.000 0.816 570 A HN 0.641 nan 8.150 nan 0.000 0.444 571 K N -0.176 120.082 120.400 -0.236 0.000 2.148 571 K HA -0.127 4.191 4.320 -0.004 0.000 0.204 571 K C 1.457 178.087 176.600 0.051 0.000 1.050 571 K CA 1.369 57.679 56.287 0.040 0.000 0.942 571 K CB -0.129 32.394 32.500 0.038 0.000 0.724 571 K HN 0.667 nan 8.250 nan 0.000 0.446 572 R N 0.995 121.477 120.500 -0.030 0.000 2.752 572 R HA 0.177 4.514 4.340 -0.004 0.000 0.279 572 R C -0.422 175.894 176.300 0.027 0.000 1.212 572 R CA -0.139 55.962 56.100 0.001 0.000 1.169 572 R CB -0.149 30.134 30.300 -0.028 0.000 1.286 572 R HN -0.073 nan 8.270 nan 0.000 0.564 573 L N 0.785 122.053 121.223 0.076 0.000 2.316 573 L HA 0.467 4.805 4.340 -0.004 0.000 0.280 573 L C 1.110 178.120 176.870 0.233 0.000 1.006 573 L CA -0.232 54.698 54.840 0.150 0.000 0.836 573 L CB 1.710 43.857 42.059 0.148 0.000 1.221 573 L HN 0.247 nan 8.230 nan 0.000 0.418 574 G N 3.319 112.227 108.800 0.181 0.000 2.529 574 G HA2 -0.328 3.629 3.960 -0.004 0.000 0.219 574 G HA3 -0.328 3.629 3.960 -0.004 0.000 0.219 574 G C 1.328 176.336 174.900 0.181 0.000 1.177 574 G CA 0.956 46.148 45.100 0.153 0.000 0.773 574 G HN 0.862 nan 8.290 nan 0.000 0.573 575 A N -0.067 122.882 122.820 0.215 0.000 1.978 575 A HA 0.015 4.333 4.320 -0.004 0.000 0.220 575 A C 2.171 179.946 177.584 0.318 0.000 1.170 575 A CA 1.657 53.802 52.037 0.179 0.000 0.636 575 A CB -0.502 18.574 19.000 0.126 0.000 0.810 575 A HN 0.430 nan 8.150 nan 0.000 0.448 576 F N 1.167 121.311 119.950 0.324 0.000 2.325 576 F HA -0.053 4.472 4.527 -0.003 0.000 0.299 576 F C 1.639 177.555 175.800 0.192 0.000 1.090 576 F CA 1.508 59.717 58.000 0.348 0.000 1.392 576 F CB -0.412 38.736 39.000 0.246 0.000 1.053 576 F HN 0.344 nan 8.300 nan 0.000 0.521 577 N N -0.058 118.742 118.700 0.168 0.000 2.515 577 N HA -0.080 4.657 4.740 -0.004 0.000 0.185 577 N C 1.011 176.524 175.510 0.006 0.000 1.109 577 N CA 0.523 53.602 53.050 0.049 0.000 0.903 577 N CB -0.100 38.442 38.487 0.092 0.000 0.969 577 N HN 0.419 nan 8.380 nan 0.000 0.450 578 E N 0.369 120.582 120.200 0.021 0.000 2.482 578 E HA 0.026 4.373 4.350 -0.004 0.000 0.196 578 E C -0.231 176.355 176.600 -0.022 0.000 1.047 578 E CA 0.339 56.740 56.400 0.001 0.000 0.869 578 E CB 0.261 29.965 29.700 0.006 0.000 0.836 578 E HN 0.323 nan 8.360 nan 0.000 0.520 579 I N 1.094 121.622 120.570 -0.071 0.000 2.488 579 I HA 0.011 4.178 4.170 -0.004 0.000 0.299 579 I C 0.669 176.723 176.117 -0.106 0.000 0.984 579 I CA -0.592 60.655 61.300 -0.088 0.000 1.250 579 I CB 1.497 39.418 38.000 -0.132 0.000 1.389 579 I HN -0.110 nan 8.210 nan 0.000 0.488 580 S N 3.926 119.590 115.700 -0.060 0.000 2.569 580 S HA 0.070 4.538 4.470 -0.004 0.000 0.274 580 S C 0.976 175.541 174.600 -0.058 0.000 1.353 580 S CA -0.342 57.831 58.200 -0.045 0.000 1.023 580 S CB 0.670 63.859 63.200 -0.019 0.000 0.876 580 S HN 0.598 nan 8.310 nan 0.000 0.540 581 E N 1.690 121.869 120.200 -0.034 0.000 2.077 581 E HA -0.132 4.216 4.350 -0.004 0.000 0.193 581 E C 2.384 178.997 176.600 0.022 0.000 0.989 581 E CA 1.668 58.058 56.400 -0.016 0.000 0.800 581 E CB -1.033 28.662 29.700 -0.008 0.000 0.746 581 E HN 0.850 nan 8.360 nan 0.000 0.452 582 A N 0.834 123.665 122.820 0.019 0.000 1.969 582 A HA -0.027 4.291 4.320 -0.004 0.000 0.218 582 A C 2.436 180.080 177.584 0.101 0.000 1.169 582 A CA 1.663 53.734 52.037 0.057 0.000 0.635 582 A CB -0.807 18.207 19.000 0.025 0.000 0.810 582 A HN 0.324 nan 8.150 nan 0.000 0.445 583 G N -0.382 108.444 108.800 0.044 0.000 2.443 583 G HA2 -0.163 3.794 3.960 -0.004 0.000 0.219 583 G HA3 -0.163 3.794 3.960 -0.004 0.000 0.219 583 G C 1.643 176.553 174.900 0.017 0.000 1.131 583 G CA 0.940 46.061 45.100 0.034 0.000 0.775 583 G HN 0.557 nan 8.290 nan 0.000 0.547 584 K N -0.534 119.840 120.400 -0.043 0.000 2.025 584 K HA -0.010 4.307 4.320 -0.004 0.000 0.207 584 K C 2.109 178.827 176.600 0.195 0.000 1.049 584 K CA 1.030 57.274 56.287 -0.071 0.000 0.933 584 K CB -0.322 32.070 32.500 -0.180 0.000 0.714 584 K HN 0.300 nan 8.250 nan 0.000 0.438 585 F N 1.748 121.733 119.950 0.058 0.000 2.095 585 F HA -0.285 4.240 4.527 -0.004 0.000 0.298 585 F C 2.670 178.511 175.800 0.069 0.000 1.104 585 F CA 1.871 59.914 58.000 0.071 0.000 1.232 585 F CB -0.612 38.405 39.000 0.029 0.000 0.987 585 F HN -0.029 nan 8.300 nan 0.000 0.475 586 S N 0.452 116.219 115.700 0.113 0.000 2.359 586 S HA -0.206 4.262 4.470 -0.004 0.000 0.224 586 S C 2.164 176.743 174.600 -0.036 0.000 1.035 586 S CA 1.797 60.007 58.200 0.016 0.000 1.018 586 S CB -0.704 62.550 63.200 0.090 0.000 0.876 586 S HN 0.468 nan 8.310 nan 0.000 0.448 587 L N 0.615 121.853 121.223 0.025 0.000 2.083 587 L HA -0.062 4.276 4.340 -0.004 0.000 0.209 587 L C 2.517 179.375 176.870 -0.021 0.000 1.083 587 L CA 1.061 55.915 54.840 0.023 0.000 0.752 587 L CB -0.505 41.609 42.059 0.090 0.000 0.899 587 L HN 0.359 nan 8.230 nan 0.000 0.433 588 L N -0.444 120.771 121.223 -0.013 0.000 2.095 588 L HA -0.151 4.187 4.340 -0.004 0.000 0.204 588 L C 2.635 179.482 176.870 -0.040 0.000 1.080 588 L CA 0.762 55.570 54.840 -0.052 0.000 0.759 588 L CB -0.314 41.740 42.059 -0.008 0.000 0.914 588 L HN 0.134 nan 8.230 nan 0.000 0.439 589 K N 0.623 120.910 120.400 -0.188 0.000 2.103 589 K HA -0.133 4.184 4.320 -0.004 0.000 0.207 589 K C 1.761 178.355 176.600 -0.010 0.000 1.048 589 K CA 1.611 57.804 56.287 -0.157 0.000 0.930 589 K CB -0.456 31.682 32.500 -0.602 0.000 0.716 589 K HN 0.261 nan 8.250 nan 0.000 0.444 590 G N -1.734 107.029 108.800 -0.060 0.000 2.662 590 G HA2 0.031 3.989 3.960 -0.004 0.000 0.212 590 G HA3 0.031 3.989 3.960 -0.004 0.000 0.212 590 G C 1.245 176.113 174.900 -0.053 0.000 1.141 590 G CA 0.307 45.382 45.100 -0.043 0.000 0.797 590 G HN 0.425 nan 8.290 nan 0.000 0.531 591 G N 0.071 108.828 108.800 -0.072 0.000 3.044 591 G HA2 0.196 4.153 3.960 -0.004 0.000 0.223 591 G HA3 0.196 4.153 3.960 -0.004 0.000 0.223 591 G C 1.365 176.180 174.900 -0.141 0.000 1.123 591 G CA 0.576 45.618 45.100 -0.096 0.000 0.765 591 G HN 0.246 nan 8.290 nan 0.000 0.546 592 M N 1.350 120.833 119.600 -0.195 0.000 2.084 592 M HA -0.029 4.448 4.480 -0.004 0.000 0.259 592 M C 2.223 178.338 176.300 -0.307 0.000 1.072 592 M CA 1.562 56.648 55.300 -0.357 0.000 1.107 592 M CB -0.374 31.740 32.600 -0.809 0.000 1.299 592 M HN 0.081 nan 8.290 nan 0.000 0.413 593 I N 0.256 120.654 120.570 -0.286 0.000 2.194 593 I HA -0.296 3.872 4.170 -0.004 0.000 0.246 593 I C 2.220 178.288 176.117 -0.082 0.000 1.093 593 I CA 1.767 62.966 61.300 -0.168 0.000 1.355 593 I CB -1.869 36.030 38.000 -0.170 0.000 1.046 593 I HN 0.484 nan 8.210 nan 0.000 0.413 594 E N 0.351 120.493 120.200 -0.097 0.000 2.077 594 E HA -0.192 4.156 4.350 -0.004 0.000 0.193 594 E C 2.334 178.906 176.600 -0.046 0.000 0.989 594 E CA 1.209 57.558 56.400 -0.086 0.000 0.800 594 E CB -0.141 29.500 29.700 -0.099 0.000 0.746 594 E HN 0.471 nan 8.360 nan 0.000 0.452 595 M N 0.379 119.944 119.600 -0.057 0.000 2.132 595 M HA -0.121 4.357 4.480 -0.004 0.000 0.263 595 M C 2.289 178.595 176.300 0.010 0.000 1.065 595 M CA 1.145 56.432 55.300 -0.021 0.000 1.122 595 M CB -0.171 32.390 32.600 -0.065 0.000 1.365 595 M HN 0.102 nan 8.290 nan 0.000 0.411 596 L N -0.458 120.749 121.223 -0.027 0.000 2.042 596 L HA -0.218 4.119 4.340 -0.004 0.000 0.210 596 L C 2.475 179.400 176.870 0.093 0.000 1.076 596 L CA 1.390 56.230 54.840 -0.000 0.000 0.749 596 L CB -1.030 41.011 42.059 -0.031 0.000 0.893 596 L HN 0.327 nan 8.230 nan 0.000 0.432 597 T N -0.089 114.545 114.554 0.133 0.000 2.833 597 T HA -0.126 4.222 4.350 -0.004 0.000 0.269 597 T C 1.887 176.832 174.700 0.408 0.000 1.054 597 T CA 1.152 63.428 62.100 0.294 0.000 1.135 597 T CB -0.126 68.856 68.868 0.191 0.000 0.869 597 T HN 0.202 nan 8.240 nan 0.000 0.466 598 I N 0.917 121.657 120.570 0.283 0.000 2.202 598 I HA -0.147 4.021 4.170 -0.004 0.000 0.242 598 I C 2.745 179.028 176.117 0.276 0.000 1.091 598 I CA 1.226 62.728 61.300 0.337 0.000 1.368 598 I CB -0.265 37.867 38.000 0.220 0.000 1.058 598 I HN 0.145 nan 8.210 nan 0.000 0.410 599 R N 1.415 122.038 120.500 0.205 0.000 2.096 599 R HA -0.124 4.214 4.340 -0.004 0.000 0.235 599 R C 2.235 178.691 176.300 0.260 0.000 1.127 599 R CA 1.795 58.002 56.100 0.180 0.000 0.968 599 R CB -0.936 29.427 30.300 0.105 0.000 0.861 599 R HN 0.320 nan 8.270 nan 0.000 0.440 600 G N 0.387 109.373 108.800 0.310 0.000 2.469 600 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.219 600 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.219 600 G C 1.434 176.885 174.900 0.918 0.000 1.150 600 G CA 1.072 46.476 45.100 0.507 0.000 0.763 600 G HN 0.243 nan 8.290 nan 0.000 0.561 601 V N 1.527 121.872 119.914 0.719 0.000 2.427 601 V HA -0.161 3.957 4.120 -0.004 0.000 0.248 601 V C 3.272 179.658 176.094 0.487 0.000 1.051 601 V CA 2.405 65.045 62.300 0.567 0.000 1.048 601 V CB -0.630 31.285 31.823 0.154 0.000 0.666 601 V HN 0.686 nan 8.190 nan 0.000 0.456 602 T N -1.608 113.148 114.554 0.336 0.000 3.085 602 T HA -0.032 4.316 4.350 -0.004 0.000 0.263 602 T C 1.281 176.151 174.700 0.283 0.000 1.127 602 T CA 1.178 63.417 62.100 0.232 0.000 1.103 602 T CB 0.144 69.096 68.868 0.140 0.000 0.921 602 T HN 0.511 nan 8.240 nan 0.000 0.510 603 V N -2.347 117.809 119.914 0.402 0.000 3.214 603 V HA 0.542 4.660 4.120 -0.004 0.000 0.330 603 V C -0.004 176.393 176.094 0.505 0.000 1.403 603 V CA -1.200 61.327 62.300 0.378 0.000 1.143 603 V CB -1.161 30.849 31.823 0.312 0.000 1.098 603 V HN 0.300 nan 8.190 nan 0.000 0.463 604 F N 2.769 122.958 119.950 0.398 0.000 2.404 604 F HA 0.591 5.117 4.527 -0.002 0.000 0.345 604 F C 0.234 176.071 175.800 0.060 0.000 1.110 604 F CA -1.079 57.032 58.000 0.185 0.000 1.130 604 F CB 1.188 40.297 39.000 0.182 0.000 1.129 604 F HN 0.144 nan 8.300 nan 0.000 0.500 605 N N 4.856 123.062 118.700 -0.824 0.000 2.609 605 N HA 0.266 5.004 4.740 -0.004 0.000 0.234 605 N C 0.444 175.339 175.510 -1.025 0.000 1.001 605 N CA 0.273 52.949 53.050 -0.623 0.000 0.926 605 N CB 1.468 39.730 38.487 -0.375 0.000 1.130 605 N HN 0.831 nan 8.380 nan 0.000 0.510 606 A N 3.272 125.653 122.820 -0.732 0.000 1.972 606 A HA -0.148 4.169 4.320 -0.004 0.000 0.219 606 A C 1.550 178.917 177.584 -0.362 0.000 1.169 606 A CA 1.344 53.037 52.037 -0.573 0.000 0.635 606 A CB -0.070 18.793 19.000 -0.228 0.000 0.810 606 A HN 0.596 nan 8.150 nan 0.000 0.446 607 D N -0.146 120.101 120.400 -0.254 0.000 2.084 607 D HA -0.095 4.543 4.640 -0.004 0.000 0.196 607 D C 1.861 178.046 176.300 -0.192 0.000 0.985 607 D CA 1.411 55.309 54.000 -0.170 0.000 0.826 607 D CB -0.251 40.483 40.800 -0.110 0.000 0.978 607 D HN 0.470 nan 8.370 nan 0.000 0.456 608 K N -0.419 119.840 120.400 -0.235 0.000 2.366 608 K HA 0.128 4.446 4.320 -0.004 0.000 0.198 608 K C 1.009 177.470 176.600 -0.231 0.000 1.044 608 K CA 0.591 56.762 56.287 -0.193 0.000 0.973 608 K CB 0.288 32.692 32.500 -0.160 0.000 0.767 608 K HN 0.173 nan 8.250 nan 0.000 0.475 609 G N 1.897 110.452 108.800 -0.409 0.000 2.273 609 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.280 609 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.280 609 G C -0.047 174.665 174.900 -0.313 0.000 1.047 609 G CA 0.452 45.312 45.100 -0.399 0.000 0.869 609 G HN 0.265 nan 8.290 nan 0.000 0.502 610 V N -5.042 114.566 119.914 -0.510 0.000 3.159 610 V HA 0.873 4.991 4.120 -0.004 0.000 0.308 610 V C -0.097 175.830 176.094 -0.279 0.000 1.190 610 V CA -2.201 59.959 62.300 -0.233 0.000 1.037 610 V CB 1.659 33.452 31.823 -0.049 0.000 1.060 610 V HN 0.342 nan 8.190 nan 0.000 0.437 611 W N 1.142 122.527 121.300 0.140 0.000 2.365 611 W HA 0.596 5.253 4.660 -0.005 0.000 0.316 611 W C -0.303 176.259 176.519 0.071 0.000 1.164 611 W CA -0.242 57.204 57.345 0.169 0.000 1.204 611 W CB 1.513 31.081 29.460 0.180 0.000 1.213 611 W HN 0.710 nan 8.180 nan 0.000 0.539 612 Q N 1.878 121.858 119.800 0.300 0.000 2.464 612 Q HA 0.127 4.465 4.340 -0.004 0.000 0.256 612 Q C 0.235 176.331 176.000 0.160 0.000 1.020 612 Q CA -0.388 55.521 55.803 0.177 0.000 0.716 612 Q CB 1.836 30.640 28.738 0.110 0.000 1.230 612 Q HN 0.361 nan 8.270 nan 0.000 0.494 613 T N -0.178 114.453 114.554 0.128 0.000 2.870 613 T HA 0.170 4.518 4.350 -0.004 0.000 0.300 613 T C -1.729 173.014 174.700 0.071 0.000 0.989 613 T CA -1.320 60.835 62.100 0.092 0.000 1.139 613 T CB 0.724 69.626 68.868 0.057 0.000 0.920 613 T HN 0.207 nan 8.240 nan 0.000 0.537 614 P HA -0.071 nan 4.420 nan 0.000 0.217 614 P C 1.676 178.993 177.300 0.029 0.000 1.150 614 P CA 0.339 63.467 63.100 0.046 0.000 0.832 614 P CB -0.082 31.648 31.700 0.051 0.000 0.787 615 V N -0.291 119.641 119.914 0.029 0.000 2.720 615 V HA -0.126 3.992 4.120 -0.004 0.000 0.256 615 V C 0.305 176.406 176.094 0.011 0.000 1.082 615 V CA 2.124 64.434 62.300 0.017 0.000 1.101 615 V CB -0.778 31.054 31.823 0.015 0.000 0.693 615 V HN 0.063 nan 8.190 nan 0.000 0.479 616 D N -0.395 120.015 120.400 0.017 0.000 2.381 616 D HA 0.370 5.007 4.640 -0.004 0.000 0.245 616 D C 0.297 176.606 176.300 0.015 0.000 1.297 616 D CA 0.343 54.351 54.000 0.012 0.000 0.931 616 D CB 0.463 41.280 40.800 0.029 0.000 1.334 616 D HN 0.346 nan 8.370 nan 0.000 0.535 617 G N 1.122 109.901 108.800 -0.035 0.000 2.732 617 G HA2 0.163 4.120 3.960 -0.004 0.000 0.244 617 G HA3 0.163 4.120 3.960 -0.004 0.000 0.244 617 G C 0.329 175.239 174.900 0.017 0.000 1.226 617 G CA 0.072 45.141 45.100 -0.052 0.000 0.860 617 G HN 0.831 nan 8.290 nan 0.000 0.583 618 H N -2.299 116.792 119.070 0.035 0.000 3.211 618 H HA -0.196 4.360 4.556 -0.000 0.000 0.240 618 H C 0.559 175.916 175.328 0.048 0.000 1.148 618 H CA 0.624 56.693 56.048 0.035 0.000 1.160 618 H CB -1.279 28.500 29.762 0.027 0.000 1.232 618 H HN 0.611 nan 8.280 nan 0.000 0.321 619 S N 0.425 116.224 115.700 0.166 0.000 2.532 619 S HA 0.586 5.054 4.470 -0.004 0.000 0.299 619 S C -0.713 173.973 174.600 0.143 0.000 1.105 619 S CA -0.598 57.688 58.200 0.143 0.000 1.018 619 S CB 2.409 65.680 63.200 0.119 0.000 1.021 619 S HN 0.348 nan 8.310 nan 0.000 0.483 620 Q N 2.810 122.711 119.800 0.169 0.000 2.416 620 Q HA 0.586 4.924 4.340 -0.004 0.000 0.281 620 Q C -1.408 174.725 176.000 0.222 0.000 1.067 620 Q CA -0.725 55.181 55.803 0.173 0.000 0.809 620 Q CB 2.512 31.328 28.738 0.131 0.000 1.418 620 Q HN 0.727 nan 8.270 nan 0.000 0.411 621 I N 1.152 121.858 120.570 0.226 0.000 2.468 621 I HA 0.213 4.381 4.170 -0.004 0.000 0.285 621 I C -0.262 176.059 176.117 0.341 0.000 1.039 621 I CA -0.576 60.853 61.300 0.216 0.000 1.074 621 I CB 2.058 40.120 38.000 0.104 0.000 1.228 621 I HN 0.467 nan 8.210 nan 0.000 0.436 622 S N 4.554 120.421 115.700 0.277 0.000 2.537 622 S HA 0.030 4.498 4.470 -0.004 0.000 0.286 622 S C 1.002 175.768 174.600 0.277 0.000 1.299 622 S CA -0.029 58.306 58.200 0.224 0.000 1.067 622 S CB 0.283 63.585 63.200 0.169 0.000 0.864 622 S HN 0.509 nan 8.310 nan 0.000 0.494 623 F N 5.089 125.057 119.950 0.030 0.000 2.202 623 F HA -0.076 4.449 4.527 -0.005 0.000 0.301 623 F C 1.705 177.628 175.800 0.205 0.000 1.082 623 F CA 1.625 59.631 58.000 0.011 0.000 1.313 623 F CB -0.329 38.656 39.000 -0.025 0.000 1.024 623 F HN 0.637 nan 8.300 nan 0.000 0.495 624 N N 0.883 119.655 118.700 0.121 0.000 2.571 624 N HA -0.116 4.622 4.740 -0.004 0.000 0.189 624 N C 1.621 177.146 175.510 0.024 0.000 1.154 624 N CA 1.014 54.089 53.050 0.042 0.000 0.907 624 N CB -0.442 38.089 38.487 0.074 0.000 0.977 624 N HN 0.516 nan 8.380 nan 0.000 0.449 625 M N -2.184 117.431 119.600 0.026 0.000 2.446 625 M HA 0.057 4.535 4.480 -0.004 0.000 0.263 625 M C 1.322 177.535 176.300 -0.144 0.000 1.066 625 M CA 1.324 56.603 55.300 -0.035 0.000 1.087 625 M CB -0.855 31.732 32.600 -0.021 0.000 1.406 625 M HN -0.124 nan 8.290 nan 0.000 0.459 626 F N 1.470 121.296 119.950 -0.206 0.000 2.293 626 F HA -0.114 4.410 4.527 -0.005 0.000 0.300 626 F C 1.500 177.188 175.800 -0.186 0.000 1.086 626 F CA 1.156 59.005 58.000 -0.251 0.000 1.375 626 F CB -0.388 38.385 39.000 -0.378 0.000 1.045 626 F HN 0.226 nan 8.300 nan 0.000 0.516 627 D N -0.255 120.165 120.400 0.034 0.000 2.378 627 D HA -0.085 4.553 4.640 -0.004 0.000 0.222 627 D C 1.741 178.032 176.300 -0.015 0.000 0.980 627 D CA 0.726 54.729 54.000 0.006 0.000 0.907 627 D CB -0.135 40.668 40.800 0.004 0.000 0.899 627 D HN 0.156 nan 8.370 nan 0.000 0.527 628 K N -0.206 120.169 120.400 -0.041 0.000 2.358 628 K HA 0.208 4.526 4.320 -0.004 0.000 0.197 628 K C 1.043 177.588 176.600 -0.092 0.000 1.025 628 K CA -0.110 56.145 56.287 -0.053 0.000 1.104 628 K CB 0.940 33.411 32.500 -0.048 0.000 0.855 628 K HN 0.191 nan 8.250 nan 0.000 0.531 629 L N 0.488 121.631 121.223 -0.134 0.000 2.642 629 L HA 0.318 4.656 4.340 -0.004 0.000 0.229 629 L C 1.037 177.844 176.870 -0.104 0.000 1.179 629 L CA -0.981 53.730 54.840 -0.215 0.000 0.834 629 L CB 0.069 41.933 42.059 -0.325 0.000 1.515 629 L HN -0.020 nan 8.230 nan 0.000 0.512 630 R N 0.918 121.359 120.500 -0.099 0.000 2.501 630 R HA -0.065 4.273 4.340 -0.004 0.000 0.319 630 R C -1.816 174.477 176.300 -0.010 0.000 0.913 630 R CA -0.784 55.300 56.100 -0.027 0.000 1.104 630 R CB 0.444 30.742 30.300 -0.003 0.000 0.901 630 R HN 0.231 nan 8.270 nan 0.000 0.407 631 P HA -0.182 nan 4.420 nan 0.000 0.215 631 P C 0.262 177.563 177.300 0.002 0.000 1.153 631 P CA 1.410 64.510 63.100 -0.000 0.000 0.853 631 P CB 0.112 31.814 31.700 0.004 0.000 0.788 632 D N -1.865 118.539 120.400 0.006 0.000 2.340 632 D HA -0.009 4.628 4.640 -0.004 0.000 0.220 632 D C 1.413 177.717 176.300 0.006 0.000 1.039 632 D CA 0.376 54.379 54.000 0.006 0.000 0.866 632 D CB -0.351 40.454 40.800 0.008 0.000 0.913 632 D HN 0.170 nan 8.370 nan 0.000 0.523 633 I N 0.045 120.621 120.570 0.010 0.000 4.592 633 I HA 0.009 4.176 4.170 -0.004 0.000 0.329 633 I C 1.843 177.967 176.117 0.012 0.000 1.309 633 I CA -0.033 61.276 61.300 0.015 0.000 1.243 633 I CB 0.230 38.248 38.000 0.031 0.000 1.241 633 I HN -0.221 nan 8.210 nan 0.000 0.434 634 K N 1.010 121.417 120.400 0.012 0.000 2.063 634 K HA -0.216 4.102 4.320 -0.004 0.000 0.208 634 K C 1.056 177.608 176.600 -0.079 0.000 1.048 634 K CA 2.058 58.359 56.287 0.024 0.000 0.928 634 K CB -0.418 32.104 32.500 0.037 0.000 0.713 634 K HN 0.271 nan 8.250 nan 0.000 0.442 635 D N 0.635 120.994 120.400 -0.068 0.000 2.117 635 D HA -0.100 4.537 4.640 -0.004 0.000 0.197 635 D C 1.782 178.027 176.300 -0.091 0.000 0.987 635 D CA 1.620 55.566 54.000 -0.091 0.000 0.829 635 D CB -0.322 40.450 40.800 -0.047 0.000 0.961 635 D HN 0.322 nan 8.370 nan 0.000 0.460 636 T N 1.346 115.868 114.554 -0.054 0.000 2.759 636 T HA -0.143 4.205 4.350 -0.004 0.000 0.269 636 T C 1.890 176.565 174.700 -0.041 0.000 1.042 636 T CA 0.947 63.026 62.100 -0.035 0.000 1.140 636 T CB 0.011 68.873 68.868 -0.010 0.000 0.864 636 T HN 0.088 nan 8.240 nan 0.000 0.455 637 Q N 1.096 120.854 119.800 -0.070 0.000 2.049 637 Q HA 0.037 4.374 4.340 -0.004 0.000 0.198 637 Q C 2.354 178.196 176.000 -0.263 0.000 0.971 637 Q CA 1.239 57.002 55.803 -0.066 0.000 0.833 637 Q CB -0.287 28.484 28.738 0.054 0.000 0.896 637 Q HN 0.519 nan 8.270 nan 0.000 0.434 638 K N 0.844 120.873 120.400 -0.619 0.000 2.044 638 K HA -0.187 4.130 4.320 -0.004 0.000 0.210 638 K C 2.137 178.737 176.600 0.001 0.000 1.049 638 K CA 1.439 57.383 56.287 -0.571 0.000 0.927 638 K CB -0.148 32.036 32.500 -0.526 0.000 0.713 638 K HN 0.056 nan 8.250 nan 0.000 0.443 639 K N 0.341 120.731 120.400 -0.017 0.000 2.097 639 K HA -0.130 4.188 4.320 -0.004 0.000 0.206 639 K C 2.150 178.814 176.600 0.106 0.000 1.049 639 K CA 1.581 57.897 56.287 0.048 0.000 0.933 639 K CB -0.174 32.328 32.500 0.003 0.000 0.717 639 K HN 0.271 nan 8.250 nan 0.000 0.442 640 G N 0.308 109.172 108.800 0.106 0.000 2.403 640 G HA2 -0.236 3.721 3.960 -0.004 0.000 0.216 640 G HA3 -0.236 3.721 3.960 -0.004 0.000 0.216 640 G C 1.290 176.342 174.900 0.252 0.000 1.154 640 G CA 0.306 45.508 45.100 0.170 0.000 0.784 640 G HN 0.374 nan 8.290 nan 0.000 0.538 641 F N 1.226 121.265 119.950 0.148 0.000 2.102 641 F HA 0.040 4.564 4.527 -0.004 0.000 0.298 641 F C 2.318 178.220 175.800 0.170 0.000 1.105 641 F CA 1.241 59.374 58.000 0.223 0.000 1.239 641 F CB -0.091 39.075 39.000 0.276 0.000 0.991 641 F HN 0.024 nan 8.300 nan 0.000 0.474 642 L N -0.747 120.536 121.223 0.101 0.000 2.291 642 L HA -0.163 4.174 4.340 -0.004 0.000 0.214 642 L C 2.327 179.236 176.870 0.065 0.000 1.120 642 L CA 1.163 55.978 54.840 -0.041 0.000 0.799 642 L CB -0.845 41.199 42.059 -0.025 0.000 0.925 642 L HN 0.253 nan 8.230 nan 0.000 0.446 643 H N -0.123 118.963 119.070 0.027 0.000 2.333 643 H HA -0.213 4.340 4.556 -0.004 0.000 0.302 643 H C 1.956 177.310 175.328 0.043 0.000 1.075 643 H CA 1.609 57.681 56.048 0.039 0.000 1.348 643 H CB -0.142 29.652 29.762 0.052 0.000 1.393 643 H HN 0.222 nan 8.280 nan 0.000 0.509 644 F N 0.181 120.043 119.950 -0.148 0.000 2.134 644 F HA -0.166 4.359 4.527 -0.004 0.000 0.299 644 F C 2.075 177.722 175.800 -0.254 0.000 1.097 644 F CA 1.452 59.315 58.000 -0.230 0.000 1.264 644 F CB -1.067 37.841 39.000 -0.153 0.000 1.001 644 F HN 0.259 nan 8.300 nan 0.000 0.479 645 F N 1.616 121.163 119.950 -0.672 0.000 2.095 645 F HA -0.256 4.269 4.527 -0.004 0.000 0.298 645 F C 2.030 177.544 175.800 -0.477 0.000 1.104 645 F CA 2.539 60.135 58.000 -0.674 0.000 1.232 645 F CB -0.956 37.708 39.000 -0.559 0.000 0.987 645 F HN 0.028 nan 8.300 nan 0.000 0.475 646 N N 0.039 118.653 118.700 -0.144 0.000 2.512 646 N HA -0.031 4.706 4.740 -0.004 0.000 0.183 646 N C 1.695 176.996 175.510 -0.348 0.000 1.073 646 N CA 0.511 53.456 53.050 -0.174 0.000 0.911 646 N CB -0.055 38.430 38.487 -0.002 0.000 0.964 646 N HN 0.339 nan 8.380 nan 0.000 0.447 647 L N 0.405 121.349 121.223 -0.465 0.000 2.313 647 L HA 0.065 4.403 4.340 -0.004 0.000 0.214 647 L C 0.340 176.831 176.870 -0.631 0.000 1.119 647 L CA 0.377 54.923 54.840 -0.491 0.000 0.809 647 L CB 0.003 41.821 42.059 -0.402 0.000 0.933 647 L HN 0.171 nan 8.230 nan 0.000 0.449 648 L N 0.891 121.699 121.223 -0.692 0.000 2.283 648 L HA 0.181 4.519 4.340 -0.004 0.000 0.287 648 L C 0.202 176.724 176.870 -0.581 0.000 1.073 648 L CA -0.550 53.906 54.840 -0.639 0.000 0.822 648 L CB 0.433 42.102 42.059 -0.649 0.000 1.186 648 L HN 0.150 nan 8.230 nan 0.000 0.436 649 H N 1.542 120.467 119.070 -0.243 0.000 2.895 649 H HA -0.071 4.483 4.556 -0.004 0.000 0.371 649 H C 1.205 176.408 175.328 -0.209 0.000 1.219 649 H CA 0.200 56.130 56.048 -0.197 0.000 1.431 649 H CB 0.880 30.570 29.762 -0.119 0.000 1.414 649 H HN 0.631 nan 8.280 nan 0.000 0.617 650 S N 0.598 116.280 115.700 -0.030 0.000 2.359 650 S HA -0.214 4.253 4.470 -0.004 0.000 0.223 650 S C 1.649 176.225 174.600 -0.041 0.000 1.039 650 S CA 1.886 60.046 58.200 -0.067 0.000 1.042 650 S CB -0.275 62.905 63.200 -0.034 0.000 0.915 650 S HN 0.800 nan 8.310 nan 0.000 0.439 651 D N 0.884 121.280 120.400 -0.005 0.000 2.178 651 D HA -0.081 4.556 4.640 -0.004 0.000 0.201 651 D C 2.028 178.329 176.300 0.002 0.000 0.980 651 D CA 1.342 55.337 54.000 -0.008 0.000 0.842 651 D CB -0.990 39.817 40.800 0.012 0.000 0.948 651 D HN 0.438 nan 8.370 nan 0.000 0.472 652 V N -0.053 119.867 119.914 0.011 0.000 2.500 652 V HA -0.009 4.109 4.120 -0.004 0.000 0.243 652 V C 2.520 178.593 176.094 -0.035 0.000 1.039 652 V CA 0.893 63.199 62.300 0.011 0.000 1.053 652 V CB -0.348 31.490 31.823 0.025 0.000 0.695 652 V HN 0.035 nan 8.190 nan 0.000 0.463 653 R N -0.069 120.373 120.500 -0.096 0.000 2.127 653 R HA -0.106 4.232 4.340 -0.004 0.000 0.238 653 R C 1.907 178.176 176.300 -0.051 0.000 1.134 653 R CA 1.261 57.286 56.100 -0.125 0.000 0.975 653 R CB -0.051 30.102 30.300 -0.244 0.000 0.865 653 R HN 0.367 nan 8.270 nan 0.000 0.447 654 K N 0.149 120.528 120.400 -0.035 0.000 2.444 654 K HA 0.005 4.323 4.320 -0.004 0.000 0.193 654 K C 0.020 176.622 176.600 0.004 0.000 1.024 654 K CA 0.132 56.414 56.287 -0.008 0.000 1.077 654 K CB -0.246 32.247 32.500 -0.011 0.000 0.833 654 K HN 0.102 nan 8.250 nan 0.000 0.517 655 N N 1.653 120.360 118.700 0.011 0.000 2.462 655 N HA 0.024 4.762 4.740 -0.004 0.000 0.242 655 N C 0.089 175.612 175.510 0.020 0.000 1.010 655 N CA -0.067 53.007 53.050 0.040 0.000 0.939 655 N CB 0.987 39.527 38.487 0.089 0.000 1.127 655 N HN -0.146 nan 8.380 nan 0.000 0.509 656 D N 2.331 122.733 120.400 0.002 0.000 2.126 656 D HA -0.214 4.423 4.640 -0.004 0.000 0.190 656 D C 1.548 177.770 176.300 -0.129 0.000 1.001 656 D CA 1.445 55.415 54.000 -0.051 0.000 0.841 656 D CB 0.065 40.845 40.800 -0.033 0.000 0.949 656 D HN 0.530 nan 8.370 nan 0.000 0.446 657 L N 0.116 121.272 121.223 -0.110 0.000 2.083 657 L HA -0.149 4.189 4.340 -0.004 0.000 0.209 657 L C 2.422 179.104 176.870 -0.313 0.000 1.083 657 L CA 1.024 55.703 54.840 -0.269 0.000 0.752 657 L CB -0.370 41.478 42.059 -0.351 0.000 0.899 657 L HN 0.024 nan 8.230 nan 0.000 0.433 658 A N 0.923 123.682 122.820 -0.102 0.000 1.883 658 A HA -0.245 4.072 4.320 -0.004 0.000 0.217 658 A C 2.208 179.752 177.584 -0.067 0.000 1.186 658 A CA 2.107 54.149 52.037 0.008 0.000 0.624 658 A CB -0.831 18.279 19.000 0.183 0.000 0.822 658 A HN 0.567 nan 8.150 nan 0.000 0.444 659 I N -2.591 117.925 120.570 -0.091 0.000 2.315 659 I HA -0.164 4.003 4.170 -0.004 0.000 0.248 659 I C 1.458 177.442 176.117 -0.222 0.000 1.117 659 I CA 2.124 63.361 61.300 -0.104 0.000 1.404 659 I CB -0.637 37.322 38.000 -0.068 0.000 1.071 659 I HN 0.062 nan 8.210 nan 0.000 0.419 660 D N 2.041 122.188 120.400 -0.422 0.000 2.104 660 D HA -0.145 4.493 4.640 -0.004 0.000 0.194 660 D C 2.310 178.330 176.300 -0.467 0.000 0.994 660 D CA 1.746 55.237 54.000 -0.848 0.000 0.830 660 D CB -0.268 39.820 40.800 -1.186 0.000 0.959 660 D HN 0.496 nan 8.370 nan 0.000 0.452 661 I N 1.128 121.518 120.570 -0.300 0.000 2.179 661 I HA -0.228 3.940 4.170 -0.004 0.000 0.242 661 I C 2.572 178.634 176.117 -0.092 0.000 1.088 661 I CA 0.835 62.035 61.300 -0.165 0.000 1.357 661 I CB -0.416 37.526 38.000 -0.097 0.000 1.051 661 I HN 0.047 nan 8.210 nan 0.000 0.409 662 I N -0.963 119.577 120.570 -0.050 0.000 2.286 662 I HA -0.178 3.990 4.170 -0.004 0.000 0.248 662 I C 2.367 178.493 176.117 0.016 0.000 1.115 662 I CA 1.374 62.682 61.300 0.013 0.000 1.392 662 I CB -0.557 37.469 38.000 0.043 0.000 1.065 662 I HN -0.092 nan 8.210 nan 0.000 0.418 663 V N 1.797 121.702 119.914 -0.014 0.000 2.469 663 V HA -0.256 3.862 4.120 -0.004 0.000 0.251 663 V C 2.585 178.701 176.094 0.036 0.000 1.064 663 V CA 1.954 64.279 62.300 0.043 0.000 1.066 663 V CB -0.669 31.231 31.823 0.128 0.000 0.667 663 V HN 0.513 nan 8.190 nan 0.000 0.461 664 L N -1.694 119.523 121.223 -0.010 0.000 2.270 664 L HA -0.067 4.271 4.340 -0.004 0.000 0.210 664 L C 2.395 179.324 176.870 0.098 0.000 1.104 664 L CA 1.098 55.901 54.840 -0.061 0.000 0.804 664 L CB -0.357 41.433 42.059 -0.448 0.000 0.937 664 L HN 0.317 nan 8.230 nan 0.000 0.450 665 M N -0.305 119.347 119.600 0.086 0.000 2.175 665 M HA -0.159 4.319 4.480 -0.004 0.000 0.264 665 M C 2.305 178.799 176.300 0.323 0.000 1.063 665 M CA 1.686 57.119 55.300 0.221 0.000 1.119 665 M CB -0.178 32.482 32.600 0.100 0.000 1.377 665 M HN 0.273 nan 8.290 nan 0.000 0.415 666 V N -1.758 118.249 119.914 0.156 0.000 2.407 666 V HA -0.139 3.978 4.120 -0.004 0.000 0.245 666 V C 2.130 178.244 176.094 0.034 0.000 1.041 666 V CA 1.077 63.431 62.300 0.091 0.000 1.040 666 V CB -0.972 30.868 31.823 0.029 0.000 0.671 666 V HN 0.398 nan 8.190 nan 0.000 0.455 667 L N 0.685 121.883 121.223 -0.042 0.000 1.990 667 L HA -0.019 4.319 4.340 -0.004 0.000 0.213 667 L C 1.452 178.204 176.870 -0.197 0.000 1.072 667 L CA 1.888 56.602 54.840 -0.211 0.000 0.755 667 L CB -0.906 40.883 42.059 -0.449 0.000 0.889 667 L HN 0.369 nan 8.230 nan 0.000 0.432 668 F N 0.635 120.688 119.950 0.173 0.000 2.640 668 F HA 0.166 4.691 4.527 -0.004 0.000 0.354 668 F C 0.239 176.145 175.800 0.177 0.000 1.213 668 F CA -0.542 57.589 58.000 0.218 0.000 1.314 668 F CB -0.429 38.757 39.000 0.309 0.000 1.679 668 F HN 0.058 nan 8.300 nan 0.000 0.622 669 D N 0.487 120.993 120.400 0.177 0.000 2.412 669 D HA 0.050 4.687 4.640 -0.004 0.000 0.224 669 D C 0.951 177.282 176.300 0.053 0.000 1.093 669 D CA 0.012 54.042 54.000 0.051 0.000 0.850 669 D CB 1.640 42.444 40.800 0.007 0.000 1.046 669 D HN 0.155 nan 8.370 nan 0.000 0.507 670 S N 3.128 118.848 115.700 0.033 0.000 2.547 670 S HA -0.034 4.433 4.470 -0.004 0.000 0.235 670 S C 1.092 175.703 174.600 0.018 0.000 0.980 670 S CA 0.616 58.841 58.200 0.042 0.000 0.941 670 S CB -0.014 63.206 63.200 0.033 0.000 0.763 670 S HN 0.300 nan 8.310 nan 0.000 0.532 671 K N 1.658 122.055 120.400 -0.004 0.000 2.570 671 K HA 0.259 4.577 4.320 -0.004 0.000 0.210 671 K C -0.041 176.558 176.600 -0.002 0.000 1.048 671 K CA -0.068 56.216 56.287 -0.005 0.000 1.167 671 K CB 0.214 32.702 32.500 -0.019 0.000 0.892 671 K HN 0.348 nan 8.250 nan 0.000 0.480 672 R N 1.087 121.591 120.500 0.006 0.000 2.457 672 R HA 0.143 4.480 4.340 -0.004 0.000 0.284 672 R C -0.062 176.244 176.300 0.010 0.000 1.024 672 R CA -0.597 55.505 56.100 0.003 0.000 1.025 672 R CB 0.868 31.168 30.300 0.000 0.000 1.063 672 R HN 0.028 nan 8.270 nan 0.000 0.493 673 E N 0.132 120.335 120.200 0.006 0.000 2.529 673 E HA 0.012 4.360 4.350 -0.004 0.000 0.259 673 E C 0.935 177.552 176.600 0.029 0.000 0.966 673 E CA 1.982 58.391 56.400 0.014 0.000 0.937 673 E CB 0.404 30.109 29.700 0.009 0.000 0.923 673 E HN 0.742 nan 8.360 nan 0.000 0.468 674 G N 3.410 112.234 108.800 0.039 0.000 2.308 674 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.221 674 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.221 674 G C 0.261 175.192 174.900 0.053 0.000 1.032 674 G CA -0.007 45.129 45.100 0.060 0.000 0.623 674 G HN 0.496 nan 8.290 nan 0.000 0.506 675 L N 2.878 124.127 121.223 0.043 0.000 2.415 675 L HA 0.307 4.644 4.340 -0.004 0.000 0.269 675 L C 2.059 178.948 176.870 0.032 0.000 1.244 675 L CA 0.244 55.108 54.840 0.041 0.000 1.113 675 L CB 0.607 42.693 42.059 0.044 0.000 1.352 675 L HN 0.391 nan 8.230 nan 0.000 0.433 676 V N -1.148 118.784 119.914 0.029 0.000 3.125 676 V HA 0.069 4.186 4.120 -0.004 0.000 0.249 676 V C 1.333 177.439 176.094 0.019 0.000 1.113 676 V CA 0.070 62.383 62.300 0.021 0.000 1.106 676 V CB 0.566 32.400 31.823 0.019 0.000 0.768 676 V HN 0.582 nan 8.190 nan 0.000 0.468 677 S N 0.986 116.697 115.700 0.020 0.000 2.515 677 S HA 0.035 4.503 4.470 -0.004 0.000 0.285 677 S C 1.116 175.726 174.600 0.017 0.000 1.265 677 S CA 0.306 58.515 58.200 0.016 0.000 1.079 677 S CB 0.707 63.916 63.200 0.014 0.000 0.877 677 S HN 0.630 nan 8.310 nan 0.000 0.493 678 Q N 3.250 123.058 119.800 0.014 0.000 2.135 678 Q HA -0.233 4.104 4.340 -0.004 0.000 0.204 678 Q C 2.079 178.088 176.000 0.016 0.000 0.981 678 Q CA 1.986 57.798 55.803 0.014 0.000 0.856 678 Q CB -0.149 28.595 28.738 0.011 0.000 0.902 678 Q HN 0.978 nan 8.270 nan 0.000 0.425 679 Q N -0.030 119.778 119.800 0.013 0.000 2.050 679 Q HA -0.204 4.134 4.340 -0.004 0.000 0.202 679 Q C 1.253 177.263 176.000 0.017 0.000 0.980 679 Q CA 1.811 57.620 55.803 0.011 0.000 0.840 679 Q CB 0.057 28.799 28.738 0.006 0.000 0.898 679 Q HN 0.392 nan 8.270 nan 0.000 0.424 680 D N 0.464 120.877 120.400 0.021 0.000 2.104 680 D HA -0.154 4.483 4.640 -0.004 0.000 0.194 680 D C 1.789 178.119 176.300 0.051 0.000 0.994 680 D CA 1.375 55.396 54.000 0.035 0.000 0.830 680 D CB -0.050 40.770 40.800 0.034 0.000 0.959 680 D HN 0.302 nan 8.370 nan 0.000 0.452 681 K N 0.404 120.829 120.400 0.042 0.000 2.009 681 K HA -0.166 4.152 4.320 -0.004 0.000 0.210 681 K C 2.174 178.801 176.600 0.045 0.000 1.049 681 K CA 1.108 57.422 56.287 0.045 0.000 0.929 681 K CB -0.106 32.413 32.500 0.032 0.000 0.714 681 K HN 0.016 nan 8.250 nan 0.000 0.440 682 E N 0.041 120.261 120.200 0.032 0.000 2.051 682 E HA -0.157 4.190 4.350 -0.004 0.000 0.192 682 E C 2.131 178.747 176.600 0.027 0.000 0.991 682 E CA 2.037 58.453 56.400 0.027 0.000 0.799 682 E CB -0.239 29.471 29.700 0.017 0.000 0.748 682 E HN 0.483 nan 8.360 nan 0.000 0.449 683 T N -1.971 112.597 114.554 0.023 0.000 2.821 683 T HA -0.096 4.252 4.350 -0.004 0.000 0.267 683 T C 2.018 176.730 174.700 0.021 0.000 1.046 683 T CA 1.165 63.270 62.100 0.009 0.000 1.139 683 T CB -0.602 68.269 68.868 0.004 0.000 0.871 683 T HN -0.015 nan 8.240 nan 0.000 0.454 684 V N 2.118 122.079 119.914 0.080 0.000 2.407 684 V HA -0.142 3.975 4.120 -0.004 0.000 0.248 684 V C 2.781 178.967 176.094 0.153 0.000 1.055 684 V CA 2.033 64.431 62.300 0.164 0.000 1.049 684 V CB -0.693 31.270 31.823 0.233 0.000 0.662 684 V HN 0.603 nan 8.190 nan 0.000 0.455 685 E N 0.049 120.314 120.200 0.107 0.000 2.106 685 E HA -0.260 4.087 4.350 -0.004 0.000 0.192 685 E C 2.265 178.933 176.600 0.114 0.000 0.984 685 E CA 1.232 57.700 56.400 0.114 0.000 0.806 685 E CB -0.174 29.568 29.700 0.070 0.000 0.750 685 E HN 0.537 nan 8.360 nan 0.000 0.458 686 K N 1.312 121.741 120.400 0.049 0.000 2.057 686 K HA -0.140 4.178 4.320 -0.004 0.000 0.207 686 K C 2.173 178.746 176.600 -0.045 0.000 1.049 686 K CA 0.865 57.154 56.287 0.004 0.000 0.931 686 K CB -0.032 32.454 32.500 -0.023 0.000 0.714 686 K HN 0.081 nan 8.250 nan 0.000 0.440 687 L N -0.081 121.086 121.223 -0.094 0.000 2.046 687 L HA -0.184 4.154 4.340 -0.004 0.000 0.208 687 L C 2.643 179.495 176.870 -0.031 0.000 1.077 687 L CA 1.597 56.290 54.840 -0.245 0.000 0.747 687 L CB -0.626 41.132 42.059 -0.502 0.000 0.896 687 L HN 0.375 nan 8.230 nan 0.000 0.432 688 H N 0.222 119.344 119.070 0.087 0.000 2.321 688 H HA -0.202 4.352 4.556 -0.004 0.000 0.300 688 H C 2.481 177.905 175.328 0.160 0.000 1.087 688 H CA 1.987 58.163 56.048 0.214 0.000 1.319 688 H CB 0.093 29.974 29.762 0.198 0.000 1.379 688 H HN 0.063 nan 8.280 nan 0.000 0.501 689 R N 0.100 120.686 120.500 0.144 0.000 2.073 689 R HA -0.134 4.203 4.340 -0.004 0.000 0.234 689 R C 2.020 178.322 176.300 0.005 0.000 1.134 689 R CA 2.028 58.179 56.100 0.085 0.000 0.952 689 R CB -0.224 30.133 30.300 0.096 0.000 0.850 689 R HN 0.530 nan 8.270 nan 0.000 0.433 690 N N -1.076 117.583 118.700 -0.068 0.000 2.120 690 N HA -0.201 4.536 4.740 -0.004 0.000 0.188 690 N C 1.593 177.027 175.510 -0.127 0.000 1.024 690 N CA 1.520 54.487 53.050 -0.139 0.000 0.852 690 N CB -0.164 38.165 38.487 -0.265 0.000 1.003 690 N HN 0.282 nan 8.380 nan 0.000 0.424 691 Y N 1.069 121.339 120.300 -0.050 0.000 2.200 691 Y HA -0.163 4.385 4.550 -0.004 0.000 0.290 691 Y C 2.590 178.479 175.900 -0.018 0.000 1.137 691 Y CA 0.915 58.995 58.100 -0.032 0.000 1.163 691 Y CB 0.012 38.462 38.460 -0.017 0.000 0.988 691 Y HN 0.134 nan 8.280 nan 0.000 0.518 692 E N -0.069 120.182 120.200 0.085 0.000 2.077 692 E HA -0.197 4.151 4.350 -0.004 0.000 0.193 692 E C 2.114 178.836 176.600 0.205 0.000 0.989 692 E CA 1.538 58.017 56.400 0.132 0.000 0.800 692 E CB -0.049 29.681 29.700 0.050 0.000 0.746 692 E HN 0.311 nan 8.360 nan 0.000 0.452 693 S N 0.569 116.345 115.700 0.127 0.000 2.402 693 S HA -0.138 4.329 4.470 -0.004 0.000 0.229 693 S C 1.754 176.404 174.600 0.083 0.000 1.021 693 S CA 0.690 58.951 58.200 0.102 0.000 0.974 693 S CB -0.232 62.998 63.200 0.051 0.000 0.800 693 S HN 0.243 nan 8.310 nan 0.000 0.484 694 L N 1.750 123.026 121.223 0.088 0.000 2.017 694 L HA -0.009 4.329 4.340 -0.004 0.000 0.208 694 L C 2.073 179.034 176.870 0.151 0.000 1.073 694 L CA 1.499 56.399 54.840 0.100 0.000 0.745 694 L CB -0.829 41.294 42.059 0.106 0.000 0.894 694 L HN 0.293 nan 8.230 nan 0.000 0.432 695 L N -1.150 120.181 121.223 0.179 0.000 2.083 695 L HA -0.234 4.104 4.340 -0.004 0.000 0.209 695 L C 2.558 179.561 176.870 0.221 0.000 1.083 695 L CA 1.823 56.805 54.840 0.238 0.000 0.752 695 L CB -0.942 41.282 42.059 0.275 0.000 0.899 695 L HN 0.450 nan 8.230 nan 0.000 0.433 696 H N 0.457 119.442 119.070 -0.141 0.000 2.267 696 H HA -0.131 4.423 4.556 -0.004 0.000 0.297 696 H C 2.402 177.671 175.328 -0.098 0.000 1.080 696 H CA 2.292 58.038 56.048 -0.504 0.000 1.278 696 H CB -0.022 29.272 29.762 -0.779 0.000 1.365 696 H HN 0.308 nan 8.280 nan 0.000 0.489 697 R N -1.200 119.316 120.500 0.028 0.000 2.096 697 R HA -0.170 4.167 4.340 -0.004 0.000 0.235 697 R C 2.299 178.680 176.300 0.135 0.000 1.127 697 R CA 1.370 57.475 56.100 0.007 0.000 0.968 697 R CB -0.530 29.765 30.300 -0.009 0.000 0.861 697 R HN 0.371 nan 8.270 nan 0.000 0.440 698 Y N 1.213 121.549 120.300 0.060 0.000 2.181 698 Y HA -0.182 4.366 4.550 -0.004 0.000 0.288 698 Y C 1.864 177.813 175.900 0.080 0.000 1.146 698 Y CA 1.233 59.372 58.100 0.065 0.000 1.164 698 Y CB -0.149 38.347 38.460 0.061 0.000 0.982 698 Y HN -0.098 nan 8.280 nan 0.000 0.515 699 L N -0.901 120.387 121.223 0.109 0.000 2.201 699 L HA -0.209 4.129 4.340 -0.004 0.000 0.212 699 L C 1.891 178.717 176.870 -0.072 0.000 1.105 699 L CA 1.646 56.486 54.840 -0.000 0.000 0.775 699 L CB -1.273 40.852 42.059 0.110 0.000 0.913 699 L HN 0.283 nan 8.230 nan 0.000 0.440 700 Y N -1.144 119.106 120.300 -0.083 0.000 2.457 700 Y HA -0.132 4.416 4.550 -0.004 0.000 0.292 700 Y C 2.713 178.535 175.900 -0.130 0.000 1.125 700 Y CA 1.118 59.154 58.100 -0.107 0.000 1.254 700 Y CB -0.121 38.258 38.460 -0.136 0.000 1.012 700 Y HN 0.300 nan 8.280 nan 0.000 0.555 701 S N -0.171 115.527 115.700 -0.005 0.000 2.446 701 S HA -0.091 4.377 4.470 -0.004 0.000 0.225 701 S C 1.678 176.195 174.600 -0.138 0.000 1.016 701 S CA 1.045 59.205 58.200 -0.066 0.000 0.943 701 S CB -0.814 62.351 63.200 -0.059 0.000 0.786 701 S HN 0.594 nan 8.310 nan 0.000 0.508 702 I N -2.918 117.514 120.570 -0.230 0.000 3.526 702 I HA 0.439 4.606 4.170 -0.004 0.000 0.294 702 I C 0.428 176.489 176.117 -0.094 0.000 1.229 702 I CA 0.135 61.300 61.300 -0.225 0.000 1.408 702 I CB 0.130 37.904 38.000 -0.377 0.000 1.127 702 I HN 0.176 nan 8.210 nan 0.000 0.439 703 H N 2.322 121.273 119.070 -0.198 0.000 2.809 703 H HA 0.276 4.829 4.556 -0.004 0.000 0.268 703 H C 0.375 175.566 175.328 -0.228 0.000 1.403 703 H CA -1.182 54.759 56.048 -0.179 0.000 1.564 703 H CB 0.829 30.495 29.762 -0.160 0.000 1.834 703 H HN 0.282 nan 8.280 nan 0.000 0.613 704 K N 1.015 121.335 120.400 -0.133 0.000 2.360 704 K HA -0.122 4.196 4.320 -0.004 0.000 0.201 704 K C 1.614 178.010 176.600 -0.339 0.000 1.046 704 K CA 1.407 57.543 56.287 -0.252 0.000 0.945 704 K CB 0.660 33.105 32.500 -0.092 0.000 0.750 704 K HN 0.472 nan 8.250 nan 0.000 0.464 705 E N 1.871 121.843 120.200 -0.380 0.000 2.007 705 E HA -0.279 4.069 4.350 -0.004 0.000 0.203 705 E C 0.923 177.288 176.600 -0.392 0.000 1.020 705 E CA 1.668 57.826 56.400 -0.404 0.000 0.845 705 E CB -0.045 29.301 29.700 -0.590 0.000 0.779 705 E HN 0.548 nan 8.360 nan 0.000 0.466 706 E N -0.868 119.044 120.200 -0.481 0.000 2.499 706 E HA 0.212 4.560 4.350 -0.004 0.000 0.207 706 E C 0.859 177.283 176.600 -0.292 0.000 1.034 706 E CA 0.210 56.416 56.400 -0.322 0.000 1.098 706 E CB 0.354 29.889 29.700 -0.275 0.000 1.148 706 E HN 0.381 nan 8.360 nan 0.000 0.447 707 A N 0.619 123.168 122.820 -0.453 0.000 1.902 707 A HA -0.203 4.115 4.320 -0.004 0.000 0.217 707 A C 2.010 179.444 177.584 -0.251 0.000 1.181 707 A CA 1.488 53.219 52.037 -0.509 0.000 0.623 707 A CB -0.190 18.049 19.000 -1.269 0.000 0.818 707 A HN 0.295 nan 8.150 nan 0.000 0.443 708 E N -0.737 119.346 120.200 -0.195 0.000 2.150 708 E HA -0.192 4.155 4.350 -0.004 0.000 0.193 708 E C 2.130 178.807 176.600 0.128 0.000 0.985 708 E CA 1.480 57.969 56.400 0.148 0.000 0.814 708 E CB -0.158 29.664 29.700 0.204 0.000 0.752 708 E HN 0.590 nan 8.360 nan 0.000 0.466 709 Q N -0.178 119.637 119.800 0.024 0.000 2.083 709 Q HA -0.009 4.329 4.340 -0.004 0.000 0.198 709 Q C 2.067 178.097 176.000 0.050 0.000 0.969 709 Q CA 1.465 57.280 55.803 0.021 0.000 0.838 709 Q CB -0.054 28.660 28.738 -0.039 0.000 0.900 709 Q HN 0.078 nan 8.270 nan 0.000 0.436 710 R N -0.953 119.573 120.500 0.043 0.000 2.070 710 R HA -0.104 4.234 4.340 -0.004 0.000 0.233 710 R C 1.958 178.349 176.300 0.151 0.000 1.137 710 R CA 1.571 57.735 56.100 0.107 0.000 0.945 710 R CB -0.697 29.646 30.300 0.071 0.000 0.845 710 R HN 0.333 nan 8.270 nan 0.000 0.430 711 F N 0.720 120.671 119.950 0.001 0.000 2.161 711 F HA -0.155 4.370 4.527 -0.004 0.000 0.300 711 F C 1.886 177.664 175.800 -0.037 0.000 1.089 711 F CA 1.547 59.536 58.000 -0.019 0.000 1.282 711 F CB -0.515 38.449 39.000 -0.059 0.000 1.010 711 F HN 0.111 nan 8.300 nan 0.000 0.485 712 A N -0.735 122.075 122.820 -0.018 0.000 2.119 712 A HA -0.074 4.244 4.320 -0.004 0.000 0.217 712 A C 2.230 179.739 177.584 -0.125 0.000 1.153 712 A CA 1.437 53.391 52.037 -0.138 0.000 0.692 712 A CB -1.093 17.907 19.000 0.001 0.000 0.799 712 A HN 0.488 nan 8.150 nan 0.000 0.458 713 S N 0.194 115.857 115.700 -0.062 0.000 2.478 713 S HA -0.036 4.431 4.470 -0.004 0.000 0.222 713 S C 1.740 176.282 174.600 -0.097 0.000 1.008 713 S CA 0.703 58.874 58.200 -0.048 0.000 0.928 713 S CB -0.750 62.468 63.200 0.032 0.000 0.781 713 S HN 0.765 nan 8.310 nan 0.000 0.518 714 I N 0.914 121.409 120.570 -0.126 0.000 2.315 714 I HA 0.156 4.324 4.170 -0.004 0.000 0.248 714 I C -1.165 174.901 176.117 -0.085 0.000 1.117 714 I CA 0.664 61.906 61.300 -0.098 0.000 1.404 714 I CB -1.926 36.033 38.000 -0.068 0.000 1.071 714 I HN 0.072 nan 8.210 nan 0.000 0.419 715 P HA -0.212 nan 4.420 nan 0.000 0.215 715 P C 1.650 178.924 177.300 -0.044 0.000 1.153 715 P CA 1.755 64.799 63.100 -0.094 0.000 0.853 715 P CB -0.121 31.493 31.700 -0.143 0.000 0.788 716 K N 0.112 120.483 120.400 -0.049 0.000 1.985 716 K HA -0.165 4.153 4.320 -0.004 0.000 0.210 716 K C 2.056 178.658 176.600 0.004 0.000 1.047 716 K CA 1.783 58.057 56.287 -0.022 0.000 0.932 716 K CB -0.904 31.578 32.500 -0.030 0.000 0.716 716 K HN -0.071 nan 8.250 nan 0.000 0.439 717 A N 1.132 123.950 122.820 -0.003 0.000 1.958 717 A HA -0.194 4.124 4.320 -0.004 0.000 0.221 717 A C 2.037 179.733 177.584 0.187 0.000 1.178 717 A CA 1.599 53.689 52.037 0.087 0.000 0.642 717 A CB -0.609 18.396 19.000 0.009 0.000 0.816 717 A HN 0.366 nan 8.150 nan 0.000 0.453 718 L N -0.884 120.393 121.223 0.090 0.000 2.217 718 L HA -0.053 4.285 4.340 -0.004 0.000 0.211 718 L C 2.486 179.340 176.870 -0.026 0.000 1.107 718 L CA 1.099 55.958 54.840 0.032 0.000 0.783 718 L CB -0.524 41.556 42.059 0.036 0.000 0.919 718 L HN 0.211 nan 8.230 nan 0.000 0.442 719 V N -0.644 119.267 119.914 -0.005 0.000 2.358 719 V HA -0.223 3.895 4.120 -0.004 0.000 0.246 719 V C 2.635 178.721 176.094 -0.013 0.000 1.047 719 V CA 1.433 63.727 62.300 -0.010 0.000 1.035 719 V CB -0.932 30.894 31.823 0.006 0.000 0.658 719 V HN 0.470 nan 8.190 nan 0.000 0.452 720 A N 0.017 122.847 122.820 0.017 0.000 1.930 720 A HA -0.177 4.141 4.320 -0.004 0.000 0.217 720 A C 2.146 179.663 177.584 -0.112 0.000 1.175 720 A CA 1.943 54.004 52.037 0.040 0.000 0.627 720 A CB -0.561 18.531 19.000 0.152 0.000 0.815 720 A HN 0.458 nan 8.150 nan 0.000 0.443 721 L N 0.124 121.142 121.223 -0.343 0.000 2.012 721 L HA -0.172 4.166 4.340 -0.004 0.000 0.210 721 L C 2.391 179.069 176.870 -0.320 0.000 1.073 721 L CA 2.549 56.967 54.840 -0.703 0.000 0.748 721 L CB -0.697 40.799 42.059 -0.939 0.000 0.891 721 L HN 0.452 nan 8.230 nan 0.000 0.431 722 R N -0.186 120.201 120.500 -0.189 0.000 2.105 722 R HA -0.234 4.104 4.340 -0.004 0.000 0.239 722 R C 2.435 178.693 176.300 -0.069 0.000 1.135 722 R CA 1.984 58.019 56.100 -0.108 0.000 0.967 722 R CB -0.240 30.018 30.300 -0.070 0.000 0.861 722 R HN 0.551 nan 8.270 nan 0.000 0.442 723 K N 0.052 120.421 120.400 -0.052 0.000 2.007 723 K HA -0.076 4.241 4.320 -0.004 0.000 0.206 723 K C 1.944 178.544 176.600 -0.001 0.000 1.047 723 K CA 1.493 57.770 56.287 -0.016 0.000 0.937 723 K CB -0.005 32.500 32.500 0.007 0.000 0.718 723 K HN 0.037 nan 8.250 nan 0.000 0.438 724 V N 1.708 121.621 119.914 -0.001 0.000 2.287 724 V HA -0.257 3.861 4.120 -0.004 0.000 0.248 724 V C 2.568 178.695 176.094 0.055 0.000 1.053 724 V CA 2.088 64.418 62.300 0.049 0.000 1.027 724 V CB -0.949 30.920 31.823 0.076 0.000 0.646 724 V HN 0.530 nan 8.190 nan 0.000 0.447 725 A N -0.679 122.139 122.820 -0.004 0.000 1.933 725 A HA -0.225 4.092 4.320 -0.004 0.000 0.218 725 A C 2.318 179.900 177.584 -0.003 0.000 1.175 725 A CA 1.741 53.780 52.037 0.002 0.000 0.628 725 A CB -0.450 18.514 19.000 -0.059 0.000 0.814 725 A HN 0.525 nan 8.150 nan 0.000 0.444 726 E N 1.171 121.363 120.200 -0.013 0.000 2.017 726 E HA -0.227 4.120 4.350 -0.004 0.000 0.193 726 E C 1.320 177.927 176.600 0.011 0.000 0.997 726 E CA 1.666 58.059 56.400 -0.012 0.000 0.804 726 E CB -0.416 29.277 29.700 -0.012 0.000 0.757 726 E HN 0.909 nan 8.360 nan 0.000 0.448 727 N N -0.754 117.966 118.700 0.033 0.000 2.375 727 N HA 0.184 4.922 4.740 -0.004 0.000 0.220 727 N C 0.775 176.338 175.510 0.089 0.000 1.170 727 N CA 0.527 53.607 53.050 0.050 0.000 0.833 727 N CB 0.626 39.138 38.487 0.043 0.000 1.069 727 N HN 0.036 nan 8.380 nan 0.000 0.479 728 A N 0.007 122.893 122.820 0.110 0.000 2.220 728 A HA 0.112 4.429 4.320 -0.004 0.000 0.211 728 A C 2.038 179.778 177.584 0.261 0.000 1.176 728 A CA 0.240 52.400 52.037 0.206 0.000 0.834 728 A CB -0.277 18.876 19.000 0.254 0.000 0.868 728 A HN 0.319 nan 8.150 nan 0.000 0.488 729 V N -1.611 118.361 119.914 0.098 0.000 2.594 729 V HA -0.134 3.984 4.120 -0.004 0.000 0.253 729 V C 1.937 178.174 176.094 0.237 0.000 1.069 729 V CA 2.290 64.608 62.300 0.029 0.000 1.082 729 V CB -1.780 30.010 31.823 -0.055 0.000 0.680 729 V HN 0.637 nan 8.190 nan 0.000 0.469 730 T N -3.298 111.380 114.554 0.206 0.000 3.145 730 T HA 0.326 4.673 4.350 -0.004 0.000 0.255 730 T C 1.427 176.238 174.700 0.185 0.000 1.039 730 T CA 0.091 62.310 62.100 0.198 0.000 0.928 730 T CB -0.138 68.797 68.868 0.112 0.000 1.029 730 T HN 0.396 nan 8.240 nan 0.000 0.554 731 L N -0.417 120.924 121.223 0.197 0.000 2.349 731 L HA 0.116 4.454 4.340 -0.004 0.000 0.220 731 L C 1.245 177.942 176.870 -0.289 0.000 1.130 731 L CA 1.178 55.983 54.840 -0.058 0.000 0.791 731 L CB -0.368 41.587 42.059 -0.172 0.000 0.918 731 L HN 0.342 nan 8.230 nan 0.000 0.444 732 F N -0.995 119.007 119.950 0.086 0.000 2.727 732 F HA 0.164 4.688 4.527 -0.004 0.000 0.302 732 F C 0.818 176.667 175.800 0.081 0.000 1.097 732 F CA -0.288 57.734 58.000 0.038 0.000 1.330 732 F CB 0.099 39.103 39.000 0.007 0.000 1.084 732 F HN -0.148 nan 8.300 nan 0.000 0.578 733 L N 0.159 121.489 121.223 0.179 0.000 2.331 733 L HA 0.395 4.733 4.340 -0.004 0.000 0.278 733 L C 1.333 178.259 176.870 0.094 0.000 1.106 733 L CA 0.081 55.006 54.840 0.142 0.000 0.824 733 L CB 0.497 42.621 42.059 0.107 0.000 1.142 733 L HN 0.387 nan 8.230 nan 0.000 0.443 734 G N 2.501 111.367 108.800 0.110 0.000 2.159 734 G HA2 -0.311 3.646 3.960 -0.004 0.000 0.256 734 G HA3 -0.311 3.646 3.960 -0.004 0.000 0.256 734 G C 0.746 175.688 174.900 0.071 0.000 0.977 734 G CA 0.353 45.502 45.100 0.081 0.000 0.652 734 G HN 0.828 nan 8.290 nan 0.000 0.531 735 A N -0.372 122.502 122.820 0.091 0.000 2.238 735 A HA 0.654 4.972 4.320 -0.004 0.000 0.210 735 A C 2.102 179.728 177.584 0.071 0.000 1.179 735 A CA 1.702 53.775 52.037 0.058 0.000 0.827 735 A CB -0.204 18.826 19.000 0.049 0.000 0.856 735 A HN 2.619 nan 8.150 nan 0.000 0.488 736 G N -0.276 108.600 108.800 0.126 0.000 2.685 736 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.387 736 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.387 736 G C -0.293 174.475 174.900 -0.220 0.000 1.324 736 G CA -0.284 44.853 45.100 0.063 0.000 0.878 736 G HN 0.825 nan 8.290 nan 0.000 0.527 737 N N 0.097 118.497 118.700 -0.500 0.000 2.411 737 N HA 0.363 5.101 4.740 -0.004 0.000 0.261 737 N C 1.299 176.453 175.510 -0.593 0.000 1.248 737 N CA 1.209 53.620 53.050 -1.064 0.000 0.885 737 N CB 0.391 38.557 38.487 -0.535 0.000 1.062 737 N HN 0.999 nan 8.380 nan 0.000 0.471 738 T N -1.347 112.842 114.554 -0.609 0.000 3.288 738 T HA 0.044 4.392 4.350 -0.004 0.000 0.293 738 T C 1.406 176.008 174.700 -0.163 0.000 1.008 738 T CA 0.016 61.968 62.100 -0.247 0.000 0.929 738 T CB -0.297 68.492 68.868 -0.133 0.000 1.152 738 T HN 0.557 nan 8.240 nan 0.000 0.517 739 T N 0.791 115.241 114.554 -0.173 0.000 2.915 739 T HA -0.136 4.212 4.350 -0.004 0.000 0.269 739 T C 1.664 176.334 174.700 -0.049 0.000 1.071 739 T CA 1.228 63.297 62.100 -0.051 0.000 1.132 739 T CB -0.311 68.553 68.868 -0.007 0.000 0.878 739 T HN 0.528 nan 8.240 nan 0.000 0.479 740 E N 1.909 122.066 120.200 -0.073 0.000 2.502 740 E HA 0.307 4.654 4.350 -0.004 0.000 0.194 740 E C 0.721 177.286 176.600 -0.059 0.000 1.062 740 E CA 0.109 56.476 56.400 -0.055 0.000 0.867 740 E CB -0.487 29.180 29.700 -0.055 0.000 0.888 740 E HN 0.691 nan 8.360 nan 0.000 0.510 741 A N 1.259 124.034 122.820 -0.076 0.000 2.286 741 A HA 0.620 4.938 4.320 -0.004 0.000 0.286 741 A C 0.376 177.918 177.584 -0.070 0.000 1.097 741 A CA -0.021 51.963 52.037 -0.089 0.000 0.821 741 A CB 0.545 19.460 19.000 -0.140 0.000 1.076 741 A HN 0.315 nan 8.150 nan 0.000 0.490 742 A N 0.769 123.548 122.820 -0.069 0.000 2.561 742 A HA 0.358 4.675 4.320 -0.004 0.000 0.234 742 A C 1.287 178.850 177.584 -0.035 0.000 1.055 742 A CA 0.541 52.552 52.037 -0.044 0.000 0.756 742 A CB -0.195 18.780 19.000 -0.043 0.000 0.986 742 A HN 1.033 nan 8.150 nan 0.000 0.505 743 S N 1.668 117.361 115.700 -0.012 0.000 2.395 743 S HA -0.067 4.401 4.470 -0.004 0.000 0.225 743 S C 1.890 176.504 174.600 0.024 0.000 1.027 743 S CA 0.752 58.953 58.200 0.001 0.000 0.965 743 S CB -0.455 62.748 63.200 0.004 0.000 0.812 743 S HN 0.634 nan 8.310 nan 0.000 0.482 744 L N 2.031 123.280 121.223 0.044 0.000 1.963 744 L HA -0.135 4.203 4.340 -0.004 0.000 0.220 744 L C -1.017 175.969 176.870 0.193 0.000 1.076 744 L CA 1.998 56.901 54.840 0.105 0.000 0.772 744 L CB -1.500 40.627 42.059 0.113 0.000 0.892 744 L HN 0.216 nan 8.230 nan 0.000 0.435 745 P HA -0.194 nan 4.420 nan 0.000 0.218 745 P C 0.887 178.351 177.300 0.272 0.000 1.146 745 P CA 1.526 64.772 63.100 0.244 0.000 0.813 745 P CB -0.064 31.643 31.700 0.011 0.000 0.778 746 K N -0.505 119.957 120.400 0.103 0.000 2.525 746 K HA -0.036 4.282 4.320 -0.004 0.000 0.192 746 K C 1.522 178.153 176.600 0.051 0.000 1.029 746 K CA 0.581 56.911 56.287 0.072 0.000 1.029 746 K CB -0.095 32.412 32.500 0.011 0.000 0.814 746 K HN 0.318 nan 8.250 nan 0.000 0.503 747 E N -0.517 119.682 120.200 -0.001 0.000 2.385 747 E HA -0.011 4.337 4.350 -0.004 0.000 0.194 747 E C 0.705 177.055 176.600 -0.416 0.000 1.013 747 E CA 0.554 56.822 56.400 -0.221 0.000 0.866 747 E CB 0.235 29.717 29.700 -0.364 0.000 0.832 747 E HN 0.247 nan 8.360 nan 0.000 0.500 748 F N -1.114 118.807 119.950 -0.048 0.000 2.717 748 F HA 0.221 4.745 4.527 -0.004 0.000 0.297 748 F C 0.349 175.927 175.800 -0.369 0.000 1.113 748 F CA -0.074 57.793 58.000 -0.221 0.000 1.319 748 F CB 0.599 39.420 39.000 -0.298 0.000 1.097 748 F HN -0.175 nan 8.300 nan 0.000 0.595 749 F N 0.694 120.729 119.950 0.142 0.000 2.467 749 F HA 0.631 5.156 4.527 -0.003 0.000 0.336 749 F C 0.425 176.281 175.800 0.093 0.000 1.123 749 F CA -1.729 56.350 58.000 0.132 0.000 0.964 749 F CB 0.861 39.932 39.000 0.119 0.000 1.136 749 F HN -0.208 nan 8.300 nan 0.000 0.447 750 A N 2.764 125.738 122.820 0.256 0.000 2.520 750 A HA 0.574 4.891 4.320 -0.004 0.000 0.245 750 A C 0.055 177.770 177.584 0.218 0.000 1.072 750 A CA 0.276 52.419 52.037 0.178 0.000 0.761 750 A CB -0.001 19.078 19.000 0.132 0.000 1.004 750 A HN 0.744 nan 8.150 nan 0.000 0.499 751 T N 1.624 116.273 114.554 0.159 0.000 2.896 751 T HA 0.336 4.683 4.350 -0.004 0.000 0.297 751 T C 0.536 175.298 174.700 0.103 0.000 1.108 751 T CA -0.564 61.647 62.100 0.184 0.000 1.004 751 T CB 1.519 70.501 68.868 0.190 0.000 1.159 751 T HN 0.665 nan 8.240 nan 0.000 0.499 752 N N -0.522 118.215 118.700 0.062 0.000 2.270 752 N HA 0.231 4.969 4.740 -0.004 0.000 0.198 752 N C -0.808 174.457 175.510 -0.408 0.000 1.117 752 N CA 0.093 53.028 53.050 -0.190 0.000 0.845 752 N CB 0.387 38.685 38.487 -0.314 0.000 0.980 752 N HN 0.423 nan 8.380 nan 0.000 0.486 753 Y N 0.000 120.316 120.300 0.026 0.000 2.660 753 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 753 Y CA 0.000 58.109 58.100 0.015 0.000 1.940 753 Y CB 0.000 38.468 38.460 0.013 0.000 1.050 753 Y HN 0.000 nan 8.280 nan 0.000 0.758