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 3lj0_1_B DATA FIRST_RESID 670 DATA SEQUENCE LKNLVVSEKI LGYGSSGTVV FQGSFQGRPV AVKRMLIDFC DIALMEIKLL DATA SEQUENCE TESDDHPNVI RYYCSETTDR FLYIALELCN LNLQDLVESX XXXXXXXXXX DATA SEQUENCE XXYNPISLLR QIASGVAHLH SLKIIHRDLK PQNILVSTSS RFTADQQTGA DATA SEQUENCE ENLRILISDF GLCKKLDSGQ XXFRXXXXXX XXTSGWRAPE LLEESNNLQX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXTKRRLTR SIDIFSMGCV FYYILSKGKH DATA SEQUENCE PFGDKYSRES NIIRGIFSLD EMKCLHDRSL IAEATDLISQ MIDHDPLKRP DATA SEQUENCE TAMKVLRHPL FWPKSKKLEF LLKVSDRLEI ENRDPPSALL MKFDAGSDFV DATA SEQUENCE IPSGDWTVKF DKTFMDNLER YRKYHSSKLM DLLRALRNKY HHFMDLPEDI DATA SEQUENCE AELMGPVPDG FYDYFTKRFP NLLIGVYMIV KENLSDDQIL REFLYS 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 670 L HA 0.000 nan 4.340 nan 0.000 0.249 670 L C 0.000 176.834 176.870 -0.060 0.000 1.165 670 L CA 0.000 54.777 54.840 -0.105 0.000 0.813 670 L CB 0.000 41.931 42.059 -0.214 0.000 0.961 671 K N 0.314 120.693 120.400 -0.034 0.000 1.975 671 K HA 0.181 4.500 4.320 -0.002 0.000 0.210 671 K C 1.994 178.598 176.600 0.006 0.000 1.041 671 K CA 3.061 59.343 56.287 -0.007 0.000 0.942 671 K CB -1.299 31.208 32.500 0.012 0.000 0.729 671 K HN 2.396 nan 8.250 nan 0.000 0.439 672 N N 0.266 118.992 118.700 0.043 0.000 2.349 672 N HA 0.271 5.010 4.740 -0.002 0.000 0.180 672 N C 1.112 176.699 175.510 0.127 0.000 1.024 672 N CA 0.562 53.680 53.050 0.114 0.000 0.869 672 N CB -0.035 38.621 38.487 0.282 0.000 1.022 672 N HN 0.354 nan 8.380 nan 0.000 0.433 673 L N 1.140 122.408 121.223 0.075 0.000 2.416 673 L HA 0.571 4.910 4.340 -0.002 0.000 0.272 673 L C 0.097 176.935 176.870 -0.053 0.000 1.161 673 L CA -0.477 54.377 54.840 0.022 0.000 0.845 673 L CB 1.334 43.347 42.059 -0.077 0.000 1.119 673 L HN 0.407 nan 8.230 nan 0.000 0.464 674 V N 4.268 124.157 119.914 -0.041 0.000 2.349 674 V HA 0.704 4.823 4.120 -0.002 0.000 0.284 674 V C -0.071 175.978 176.094 -0.076 0.000 1.014 674 V CA -0.587 61.671 62.300 -0.070 0.000 0.826 674 V CB 1.498 33.290 31.823 -0.052 0.000 1.009 674 V HN 0.543 nan 8.190 nan 0.000 0.431 675 V N 4.238 124.076 119.914 -0.127 0.000 2.383 675 V HA 0.772 4.891 4.120 -0.002 0.000 0.275 675 V C 0.674 176.677 176.094 -0.153 0.000 1.036 675 V CA 0.056 62.274 62.300 -0.136 0.000 0.889 675 V CB 1.158 32.846 31.823 -0.226 0.000 0.985 675 V HN 1.184 nan 8.190 nan 0.000 0.459 676 S N 3.266 118.917 115.700 -0.081 0.000 2.634 676 S HA 0.540 5.009 4.470 -0.002 0.000 0.261 676 S C 0.986 175.536 174.600 -0.083 0.000 1.271 676 S CA 0.680 58.844 58.200 -0.060 0.000 0.985 676 S CB 1.317 64.516 63.200 -0.002 0.000 0.968 676 S HN 1.580 nan 8.310 nan 0.000 0.568 677 E N -0.400 119.784 120.200 -0.028 0.000 2.478 677 E HA 0.150 4.499 4.350 -0.002 0.000 0.194 677 E C 0.730 177.424 176.600 0.157 0.000 1.045 677 E CA 0.250 56.665 56.400 0.024 0.000 0.868 677 E CB -0.309 29.398 29.700 0.012 0.000 0.885 677 E HN 0.706 nan 8.360 nan 0.000 0.505 678 K N 0.983 121.460 120.400 0.128 0.000 2.402 678 K HA 0.242 4.561 4.320 -0.002 0.000 0.285 678 K C -0.637 176.052 176.600 0.148 0.000 1.054 678 K CA -0.204 56.151 56.287 0.113 0.000 1.001 678 K CB -0.080 32.459 32.500 0.066 0.000 0.946 678 K HN 0.256 nan 8.250 nan 0.000 0.473 679 I N 6.314 126.919 120.570 0.058 0.000 2.395 679 I HA 0.003 4.172 4.170 -0.002 0.000 0.289 679 I C 1.088 177.102 176.117 -0.172 0.000 1.023 679 I CA -0.346 60.862 61.300 -0.154 0.000 1.350 679 I CB 1.175 38.985 38.000 -0.317 0.000 1.409 679 I HN 0.660 nan 8.210 nan 0.000 0.507 680 L N 5.094 126.181 121.223 -0.227 0.000 2.253 680 L HA 0.391 4.730 4.340 -0.002 0.000 0.205 680 L C 1.019 177.774 176.870 -0.190 0.000 1.078 680 L CA 0.180 54.931 54.840 -0.149 0.000 0.805 680 L CB -0.131 41.872 42.059 -0.093 0.000 0.963 680 L HN 0.771 nan 8.230 nan 0.000 0.459 681 G N -2.118 106.480 108.800 -0.337 0.000 2.576 681 G HA2 0.479 4.438 3.960 -0.002 0.000 0.290 681 G HA3 0.479 4.438 3.960 -0.002 0.000 0.290 681 G C -2.201 172.397 174.900 -0.504 0.000 1.442 681 G CA -0.459 44.462 45.100 -0.298 0.000 0.792 681 G HN -0.217 nan 8.290 nan 0.000 0.491 682 Y N -0.610 119.634 120.300 -0.092 0.000 2.429 682 Y HA 0.705 5.254 4.550 -0.002 0.000 0.342 682 Y C 0.915 176.776 175.900 -0.064 0.000 1.004 682 Y CA 0.129 58.175 58.100 -0.090 0.000 1.075 682 Y CB 2.574 40.997 38.460 -0.061 0.000 1.214 682 Y HN 0.829 nan 8.280 nan 0.000 0.455 683 G N 0.069 108.925 108.800 0.093 0.000 3.175 683 G HA2 0.464 4.423 3.960 -0.002 0.000 0.255 683 G HA3 0.464 4.423 3.960 -0.002 0.000 0.255 683 G C -1.054 173.870 174.900 0.040 0.000 1.352 683 G CA -1.052 44.069 45.100 0.036 0.000 1.037 683 G HN 0.489 nan 8.290 nan 0.000 0.556 684 S N -0.066 115.634 115.700 -0.001 0.000 2.562 684 S HA 0.369 4.838 4.470 -0.002 0.000 0.281 684 S C 0.662 175.278 174.600 0.027 0.000 1.333 684 S CA 0.511 58.709 58.200 -0.004 0.000 1.052 684 S CB 0.902 64.065 63.200 -0.060 0.000 0.884 684 S HN 1.267 nan 8.310 nan 0.000 0.506 685 S N 1.366 117.117 115.700 0.086 0.000 3.711 685 S HA -0.148 4.321 4.470 -0.002 0.000 0.374 685 S C 1.120 175.848 174.600 0.214 0.000 0.969 685 S CA 0.606 58.924 58.200 0.198 0.000 1.198 685 S CB -2.072 61.362 63.200 0.390 0.000 0.903 685 S HN 1.865 nan 8.310 nan 0.000 0.493 686 G N -0.416 108.475 108.800 0.151 0.000 2.175 686 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.265 686 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.265 686 G C 0.115 175.108 174.900 0.155 0.000 0.979 686 G CA 0.480 45.677 45.100 0.161 0.000 0.663 686 G HN 0.989 nan 8.290 nan 0.000 0.533 687 T N 0.634 115.258 114.554 0.117 0.000 2.834 687 T HA 0.460 4.809 4.350 -0.002 0.000 0.298 687 T C 0.370 175.057 174.700 -0.021 0.000 0.966 687 T CA 0.268 62.396 62.100 0.048 0.000 1.141 687 T CB 1.995 70.870 68.868 0.011 0.000 0.905 687 T HN 0.545 nan 8.240 nan 0.000 0.535 688 V N 4.163 123.987 119.914 -0.150 0.000 2.604 688 V HA 0.447 4.566 4.120 -0.002 0.000 0.305 688 V C -0.141 175.596 176.094 -0.595 0.000 1.043 688 V CA -0.932 61.100 62.300 -0.446 0.000 0.888 688 V CB 2.088 33.552 31.823 -0.599 0.000 0.995 688 V HN 0.657 nan 8.190 nan 0.000 0.429 689 V N 4.874 124.409 119.914 -0.633 0.000 2.370 689 V HA 0.532 4.651 4.120 -0.002 0.000 0.283 689 V C -0.555 175.204 176.094 -0.559 0.000 1.023 689 V CA -0.306 61.735 62.300 -0.431 0.000 0.857 689 V CB 0.911 32.600 31.823 -0.222 0.000 0.985 689 V HN 0.656 nan 8.190 nan 0.000 0.443 690 F N 1.932 121.839 119.950 -0.070 0.000 2.470 690 F HA 0.515 5.041 4.527 -0.001 0.000 0.329 690 F C 0.476 176.259 175.800 -0.029 0.000 1.072 690 F CA -0.703 57.263 58.000 -0.056 0.000 0.989 690 F CB 1.372 40.353 39.000 -0.033 0.000 1.193 690 F HN 0.391 nan 8.300 nan 0.000 0.481 691 Q N 0.983 120.885 119.800 0.169 0.000 2.314 691 Q HA 0.566 4.905 4.340 -0.002 0.000 0.258 691 Q C -0.244 175.809 176.000 0.088 0.000 0.954 691 Q CA -0.109 55.752 55.803 0.095 0.000 0.890 691 Q CB 1.096 29.869 28.738 0.059 0.000 1.210 691 Q HN 0.934 nan 8.270 nan 0.000 0.410 692 G N 1.137 109.970 108.800 0.055 0.000 2.911 692 G HA2 0.621 4.580 3.960 -0.002 0.000 0.299 692 G HA3 0.621 4.580 3.960 -0.002 0.000 0.299 692 G C -1.526 173.374 174.900 -0.000 0.000 1.283 692 G CA -0.298 44.817 45.100 0.025 0.000 0.805 692 G HN 0.730 nan 8.290 nan 0.000 0.548 693 S N -1.576 114.120 115.700 -0.005 0.000 2.536 693 S HA 0.663 5.132 4.470 -0.002 0.000 0.271 693 S C -1.597 173.027 174.600 0.041 0.000 1.134 693 S CA -0.686 57.504 58.200 -0.016 0.000 0.897 693 S CB 1.759 64.935 63.200 -0.041 0.000 1.094 693 S HN 1.243 nan 8.310 nan 0.000 0.473 694 F N 2.949 122.800 119.950 -0.166 0.000 2.434 694 F HA 0.429 4.955 4.527 -0.001 0.000 0.367 694 F C 0.342 176.060 175.800 -0.135 0.000 1.093 694 F CA -0.417 57.489 58.000 -0.157 0.000 1.085 694 F CB 0.555 39.430 39.000 -0.208 0.000 1.322 694 F HN 0.907 nan 8.300 nan 0.000 0.452 695 Q N 4.307 123.857 119.800 -0.417 0.000 2.468 695 Q HA -0.236 4.103 4.340 -0.002 0.000 0.289 695 Q C 1.059 176.892 176.000 -0.278 0.000 1.299 695 Q CA 0.962 56.514 55.803 -0.419 0.000 0.838 695 Q CB -1.595 26.747 28.738 -0.660 0.000 1.195 695 Q HN 1.336 nan 8.270 nan 0.000 0.456 696 G N -0.285 108.405 108.800 -0.183 0.000 2.336 696 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.233 696 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.233 696 G C 0.183 175.008 174.900 -0.125 0.000 1.053 696 G CA 0.109 45.130 45.100 -0.133 0.000 0.625 696 G HN 0.294 nan 8.290 nan 0.000 0.511 697 R N 1.950 122.352 120.500 -0.163 0.000 2.458 697 R HA 0.306 4.645 4.340 -0.002 0.000 0.303 697 R C -2.470 173.746 176.300 -0.141 0.000 1.013 697 R CA -0.966 55.040 56.100 -0.157 0.000 1.026 697 R CB 0.396 30.568 30.300 -0.214 0.000 0.948 697 R HN 0.202 nan 8.270 nan 0.000 0.417 698 P HA 0.026 nan 4.420 nan 0.000 0.276 698 P C -0.630 176.616 177.300 -0.091 0.000 1.253 698 P CA -0.167 62.889 63.100 -0.074 0.000 0.766 698 P CB 0.981 32.656 31.700 -0.042 0.000 0.845 699 V N 0.400 120.272 119.914 -0.070 0.000 3.141 699 V HA 0.946 5.065 4.120 -0.002 0.000 0.312 699 V C -0.653 175.457 176.094 0.027 0.000 1.157 699 V CA -1.739 60.530 62.300 -0.052 0.000 1.041 699 V CB 1.797 33.544 31.823 -0.127 0.000 1.071 699 V HN 0.467 nan 8.190 nan 0.000 0.441 700 A N 1.315 124.176 122.820 0.067 0.000 2.276 700 A HA 0.785 5.104 4.320 -0.002 0.000 0.316 700 A C -0.459 177.185 177.584 0.099 0.000 1.229 700 A CA -0.593 51.490 52.037 0.077 0.000 0.851 700 A CB 0.964 20.005 19.000 0.068 0.000 1.165 700 A HN 1.262 nan 8.150 nan 0.000 0.513 701 V N 3.423 123.416 119.914 0.132 0.000 2.364 701 V HA 0.267 4.386 4.120 -0.002 0.000 0.272 701 V C 0.419 176.623 176.094 0.183 0.000 1.036 701 V CA -0.472 61.940 62.300 0.186 0.000 0.880 701 V CB 1.117 33.087 31.823 0.246 0.000 0.991 701 V HN 0.874 nan 8.190 nan 0.000 0.460 702 K N 5.591 126.071 120.400 0.134 0.000 2.268 702 K HA 0.369 4.688 4.320 -0.002 0.000 0.276 702 K C 0.040 176.665 176.600 0.042 0.000 1.080 702 K CA -0.544 55.776 56.287 0.055 0.000 0.910 702 K CB 0.491 33.016 32.500 0.043 0.000 1.163 702 K HN 0.636 nan 8.250 nan 0.000 0.465 703 R N 5.899 126.389 120.500 -0.016 0.000 2.202 703 R HA 0.247 4.586 4.340 -0.002 0.000 0.334 703 R C -0.544 175.694 176.300 -0.102 0.000 1.036 703 R CA -0.212 55.780 56.100 -0.180 0.000 0.878 703 R CB 0.577 30.756 30.300 -0.202 0.000 1.067 703 R HN 0.634 nan 8.270 nan 0.000 0.457 704 M N 4.309 123.887 119.600 -0.036 0.000 2.644 704 M HA 0.349 4.828 4.480 -0.002 0.000 0.316 704 M C -0.420 176.043 176.300 0.271 0.000 1.200 704 M CA -1.038 54.337 55.300 0.125 0.000 0.944 704 M CB 1.912 34.584 32.600 0.121 0.000 1.691 704 M HN 0.345 nan 8.290 nan 0.000 0.471 705 L N 1.615 123.035 121.223 0.328 0.000 2.367 705 L HA 0.207 4.546 4.340 -0.002 0.000 0.275 705 L C 1.779 178.712 176.870 0.105 0.000 1.129 705 L CA -0.298 54.673 54.840 0.218 0.000 0.839 705 L CB 0.749 42.883 42.059 0.126 0.000 1.133 705 L HN 0.886 nan 8.230 nan 0.000 0.453 706 I N 0.920 121.491 120.570 0.001 0.000 2.502 706 I HA -0.276 3.893 4.170 -0.002 0.000 0.258 706 I C 1.642 177.733 176.117 -0.043 0.000 1.172 706 I CA 2.272 63.567 61.300 -0.009 0.000 1.430 706 I CB -1.023 36.945 38.000 -0.053 0.000 1.086 706 I HN 0.799 nan 8.210 nan 0.000 0.440 707 D N -0.393 119.922 120.400 -0.142 0.000 2.378 707 D HA 0.002 4.641 4.640 -0.002 0.000 0.222 707 D C 0.857 176.985 176.300 -0.287 0.000 0.980 707 D CA 0.882 54.735 54.000 -0.246 0.000 0.907 707 D CB -0.300 40.280 40.800 -0.367 0.000 0.899 707 D HN 0.688 nan 8.370 nan 0.000 0.527 708 F N -0.193 119.757 119.950 0.001 0.000 2.819 708 F HA 0.325 4.851 4.527 -0.002 0.000 0.294 708 F C 2.026 177.827 175.800 0.001 0.000 1.166 708 F CA -0.960 57.041 58.000 0.002 0.000 1.374 708 F CB -0.834 38.170 39.000 0.007 0.000 0.956 708 F HN 0.106 nan 8.300 nan 0.000 0.509 709 C N 0.346 119.725 119.300 0.133 0.000 2.413 709 C HA -0.188 4.271 4.460 -0.002 0.000 0.277 709 C C 2.624 177.658 174.990 0.073 0.000 1.228 709 C CA 2.416 61.486 59.018 0.087 0.000 1.731 709 C CB -1.320 26.448 27.740 0.047 0.000 2.042 709 C HN 0.547 nan 8.230 nan 0.000 0.468 710 D N -0.212 120.228 120.400 0.066 0.000 2.183 710 D HA 0.238 4.877 4.640 -0.002 0.000 0.203 710 D C 2.075 178.397 176.300 0.037 0.000 0.969 710 D CA 2.190 56.215 54.000 0.042 0.000 0.842 710 D CB -0.727 40.092 40.800 0.032 0.000 0.957 710 D HN 1.054 nan 8.370 nan 0.000 0.484 711 I N 0.096 120.705 120.570 0.066 0.000 2.546 711 I HA 0.555 4.724 4.170 -0.002 0.000 0.255 711 I C 2.805 178.919 176.117 -0.006 0.000 1.163 711 I CA 1.859 63.175 61.300 0.028 0.000 1.457 711 I CB -1.054 36.973 38.000 0.045 0.000 1.092 711 I HN 0.528 nan 8.210 nan 0.000 0.434 712 A N -0.103 122.728 122.820 0.019 0.000 2.132 712 A HA 0.422 4.741 4.320 -0.002 0.000 0.213 712 A C 2.356 179.924 177.584 -0.027 0.000 1.154 712 A CA 1.346 53.379 52.037 -0.006 0.000 0.753 712 A CB -0.749 18.267 19.000 0.027 0.000 0.826 712 A HN 1.392 nan 8.150 nan 0.000 0.469 713 L N -1.807 119.409 121.223 -0.012 0.000 2.156 713 L HA 0.146 4.485 4.340 -0.002 0.000 0.208 713 L C 3.037 179.877 176.870 -0.051 0.000 1.095 713 L CA 2.850 57.673 54.840 -0.028 0.000 0.770 713 L CB -2.100 39.956 42.059 -0.005 0.000 0.914 713 L HN 0.668 nan 8.230 nan 0.000 0.439 714 M N -0.875 118.699 119.600 -0.043 0.000 2.175 714 M HA -0.124 4.355 4.480 -0.002 0.000 0.264 714 M C 2.133 178.398 176.300 -0.058 0.000 1.063 714 M CA 2.417 57.688 55.300 -0.049 0.000 1.119 714 M CB -1.353 31.219 32.600 -0.046 0.000 1.377 714 M HN 0.752 nan 8.290 nan 0.000 0.415 715 E N 0.030 120.193 120.200 -0.061 0.000 2.085 715 E HA -0.182 4.167 4.350 -0.002 0.000 0.194 715 E C 1.940 178.443 176.600 -0.161 0.000 0.994 715 E CA 1.863 58.230 56.400 -0.054 0.000 0.801 715 E CB -0.287 29.385 29.700 -0.047 0.000 0.743 715 E HN 0.797 nan 8.360 nan 0.000 0.453 716 I N 0.848 121.271 120.570 -0.245 0.000 2.202 716 I HA -0.229 3.940 4.170 -0.002 0.000 0.242 716 I C 2.929 178.842 176.117 -0.342 0.000 1.091 716 I CA 1.677 62.691 61.300 -0.477 0.000 1.368 716 I CB -0.431 37.290 38.000 -0.466 0.000 1.058 716 I HN 0.115 nan 8.210 nan 0.000 0.410 717 K N 0.937 121.229 120.400 -0.179 0.000 2.152 717 K HA -0.106 4.213 4.320 -0.002 0.000 0.206 717 K C 1.804 178.356 176.600 -0.079 0.000 1.048 717 K CA 1.617 57.842 56.287 -0.103 0.000 0.933 717 K CB -1.200 31.264 32.500 -0.060 0.000 0.721 717 K HN 0.380 nan 8.250 nan 0.000 0.447 718 L N -0.562 120.621 121.223 -0.067 0.000 2.307 718 L HA 0.134 4.473 4.340 -0.002 0.000 0.211 718 L C 2.635 179.484 176.870 -0.035 0.000 1.099 718 L CA 0.275 55.119 54.840 0.006 0.000 0.816 718 L CB -0.087 42.031 42.059 0.098 0.000 0.952 718 L HN 0.257 nan 8.230 nan 0.000 0.455 719 L N -0.461 120.635 121.223 -0.212 0.000 2.027 719 L HA -0.202 4.137 4.340 -0.002 0.000 0.206 719 L C 2.619 179.380 176.870 -0.181 0.000 1.074 719 L CA 1.528 56.141 54.840 -0.380 0.000 0.745 719 L CB -0.524 41.229 42.059 -0.509 0.000 0.898 719 L HN 0.235 nan 8.230 nan 0.000 0.433 720 T N -0.367 114.103 114.554 -0.141 0.000 2.653 720 T HA -0.306 4.043 4.350 -0.002 0.000 0.268 720 T C 1.979 176.683 174.700 0.006 0.000 1.035 720 T CA 2.075 64.165 62.100 -0.017 0.000 1.154 720 T CB -0.403 68.459 68.868 -0.010 0.000 0.862 720 T HN 0.623 nan 8.240 nan 0.000 0.441 721 E N 0.474 120.673 120.200 -0.001 0.000 2.285 721 E HA 0.003 4.352 4.350 -0.002 0.000 0.194 721 E C 2.164 178.806 176.600 0.070 0.000 0.997 721 E CA 1.349 57.766 56.400 0.028 0.000 0.845 721 E CB -0.567 29.142 29.700 0.015 0.000 0.782 721 E HN 0.570 nan 8.360 nan 0.000 0.491 722 S N 0.892 116.637 115.700 0.075 0.000 2.514 722 S HA 0.002 4.471 4.470 -0.002 0.000 0.223 722 S C 1.607 176.326 174.600 0.199 0.000 1.046 722 S CA 0.430 58.741 58.200 0.185 0.000 0.914 722 S CB 0.164 63.483 63.200 0.198 0.000 0.807 722 S HN 0.771 nan 8.310 nan 0.000 0.497 723 D N 2.063 122.490 120.400 0.045 0.000 2.351 723 D HA -0.149 4.490 4.640 -0.002 0.000 0.216 723 D C 0.995 177.303 176.300 0.014 0.000 0.968 723 D CA 0.785 54.782 54.000 -0.005 0.000 0.899 723 D CB -0.473 40.286 40.800 -0.068 0.000 0.907 723 D HN 0.306 nan 8.370 nan 0.000 0.514 724 D N -0.758 119.671 120.400 0.049 0.000 2.264 724 D HA -0.146 4.493 4.640 -0.002 0.000 0.208 724 D C 0.385 176.646 176.300 -0.065 0.000 0.966 724 D CA 0.486 54.491 54.000 0.007 0.000 0.864 724 D CB -0.250 40.573 40.800 0.038 0.000 0.933 724 D HN 0.367 nan 8.370 nan 0.000 0.499 725 H N -0.529 118.391 119.070 -0.249 0.000 2.815 725 H HA 0.059 4.614 4.556 -0.002 0.000 0.350 725 H C -1.358 173.861 175.328 -0.182 0.000 1.080 725 H CA -1.108 54.715 56.048 -0.375 0.000 1.433 725 H CB 1.204 30.540 29.762 -0.710 0.000 1.432 725 H HN -0.062 nan 8.280 nan 0.000 0.592 726 P HA -0.164 nan 4.420 nan 0.000 0.219 726 P C 0.182 177.453 177.300 -0.048 0.000 1.146 726 P CA 1.300 64.291 63.100 -0.182 0.000 0.808 726 P CB 0.424 31.967 31.700 -0.261 0.000 0.779 727 N N -0.803 118.040 118.700 0.239 0.000 2.230 727 N HA 0.093 4.832 4.740 -0.002 0.000 0.202 727 N C -0.227 175.325 175.510 0.069 0.000 1.119 727 N CA 0.122 53.247 53.050 0.125 0.000 0.851 727 N CB 1.151 39.719 38.487 0.134 0.000 0.990 727 N HN 0.043 nan 8.380 nan 0.000 0.497 728 V N 1.822 121.791 119.914 0.092 0.000 2.459 728 V HA 0.280 4.399 4.120 -0.002 0.000 0.295 728 V C 0.467 176.565 176.094 0.008 0.000 1.029 728 V CA -1.083 61.266 62.300 0.081 0.000 0.874 728 V CB 2.137 34.042 31.823 0.137 0.000 0.985 728 V HN 0.018 nan 8.190 nan 0.000 0.438 729 I N 4.577 125.145 120.570 -0.004 0.000 2.880 729 I HA 0.004 4.173 4.170 -0.002 0.000 0.296 729 I C 0.823 176.896 176.117 -0.073 0.000 1.220 729 I CA 0.762 62.044 61.300 -0.028 0.000 1.435 729 I CB 0.254 38.254 38.000 -0.000 0.000 1.339 729 I HN 0.703 nan 8.210 nan 0.000 0.583 730 R N 6.492 126.958 120.500 -0.057 0.000 2.357 730 R HA 0.196 4.535 4.340 -0.002 0.000 0.296 730 R C -1.478 174.712 176.300 -0.183 0.000 1.052 730 R CA -0.469 55.532 56.100 -0.165 0.000 0.988 730 R CB 0.566 30.709 30.300 -0.262 0.000 1.025 730 R HN 0.683 nan 8.270 nan 0.000 0.469 731 Y N 4.779 124.885 120.300 -0.322 0.000 2.331 731 Y HA 0.189 4.738 4.550 -0.001 0.000 0.338 731 Y C -0.685 175.031 175.900 -0.306 0.000 0.976 731 Y CA -0.418 57.539 58.100 -0.239 0.000 1.137 731 Y CB 0.810 39.161 38.460 -0.182 0.000 1.172 731 Y HN 0.705 nan 8.280 nan 0.000 0.478 732 Y N 4.203 124.114 120.300 -0.648 0.000 2.217 732 Y HA 0.144 4.693 4.550 -0.001 0.000 0.286 732 Y C 1.166 176.452 175.900 -1.024 0.000 1.117 732 Y CA 1.002 58.713 58.100 -0.649 0.000 1.113 732 Y CB 0.044 38.246 38.460 -0.429 0.000 1.053 732 Y HN 0.715 nan 8.280 nan 0.000 0.501 733 C N -2.537 116.230 119.300 -0.889 0.000 3.321 733 C HA 0.821 5.280 4.460 -0.002 0.000 0.329 733 C C -0.836 173.990 174.990 -0.274 0.000 1.394 733 C CA -1.271 57.336 59.018 -0.684 0.000 1.291 733 C CB 1.359 28.660 27.740 -0.731 0.000 1.606 733 C HN 0.128 nan 8.230 nan 0.000 0.463 734 S N 0.347 116.032 115.700 -0.026 0.000 2.500 734 S HA 0.875 5.344 4.470 -0.002 0.000 0.301 734 S C -0.293 174.357 174.600 0.084 0.000 1.092 734 S CA 0.167 58.440 58.200 0.123 0.000 1.030 734 S CB 1.547 64.878 63.200 0.218 0.000 1.031 734 S HN 1.368 nan 8.310 nan 0.000 0.483 735 E N 0.627 120.908 120.200 0.136 0.000 2.266 735 E HA 0.708 5.057 4.350 -0.002 0.000 0.268 735 E C -0.966 175.779 176.600 0.242 0.000 0.879 735 E CA -1.030 55.451 56.400 0.135 0.000 0.762 735 E CB 1.558 31.288 29.700 0.051 0.000 1.199 735 E HN 0.500 nan 8.360 nan 0.000 0.422 736 T N 1.950 116.617 114.554 0.189 0.000 2.809 736 T HA 0.627 4.976 4.350 -0.002 0.000 0.284 736 T C 0.267 175.080 174.700 0.188 0.000 0.992 736 T CA -0.045 62.176 62.100 0.201 0.000 0.957 736 T CB 1.094 70.039 68.868 0.129 0.000 0.942 736 T HN 0.823 nan 8.240 nan 0.000 0.439 737 T N -1.331 113.373 114.554 0.249 0.000 2.922 737 T HA 0.608 4.957 4.350 -0.002 0.000 0.281 737 T C 1.299 176.066 174.700 0.111 0.000 1.005 737 T CA -0.007 62.206 62.100 0.188 0.000 0.982 737 T CB 0.549 69.579 68.868 0.269 0.000 1.158 737 T HN 0.436 nan 8.240 nan 0.000 0.566 738 D N -0.934 119.503 120.400 0.062 0.000 2.312 738 D HA 0.113 4.752 4.640 -0.002 0.000 0.211 738 D C 2.251 178.517 176.300 -0.057 0.000 0.964 738 D CA 1.492 55.496 54.000 0.006 0.000 0.877 738 D CB -0.547 40.252 40.800 -0.001 0.000 0.924 738 D HN 0.801 nan 8.370 nan 0.000 0.515 739 R N -1.198 119.245 120.500 -0.096 0.000 2.167 739 R HA 0.553 4.892 4.340 -0.002 0.000 0.201 739 R C 0.439 176.424 176.300 -0.525 0.000 1.024 739 R CA 0.567 56.453 56.100 -0.358 0.000 1.053 739 R CB 0.085 30.087 30.300 -0.498 0.000 0.987 739 R HN 0.385 nan 8.270 nan 0.000 0.493 740 F N -1.674 118.287 119.950 0.019 0.000 2.654 740 F HA 0.739 5.265 4.527 -0.002 0.000 0.334 740 F C -0.534 175.221 175.800 -0.074 0.000 1.078 740 F CA -1.935 56.011 58.000 -0.090 0.000 0.986 740 F CB 2.026 40.852 39.000 -0.289 0.000 1.362 740 F HN 0.054 nan 8.300 nan 0.000 0.498 741 L N 1.414 122.681 121.223 0.074 0.000 2.381 741 L HA 0.563 4.902 4.340 -0.002 0.000 0.274 741 L C -2.012 174.816 176.870 -0.069 0.000 0.988 741 L CA -0.718 54.164 54.840 0.070 0.000 0.824 741 L CB 1.049 43.168 42.059 0.100 0.000 1.263 741 L HN 0.429 nan 8.230 nan 0.000 0.410 742 Y N 5.604 125.982 120.300 0.131 0.000 2.335 742 Y HA 0.650 5.199 4.550 -0.001 0.000 0.338 742 Y C -0.186 175.771 175.900 0.095 0.000 0.977 742 Y CA -0.502 57.658 58.100 0.100 0.000 1.114 742 Y CB 1.603 40.106 38.460 0.071 0.000 1.182 742 Y HN 0.411 nan 8.280 nan 0.000 0.463 743 I N 3.326 124.030 120.570 0.224 0.000 2.410 743 I HA 0.561 4.730 4.170 -0.002 0.000 0.286 743 I C -0.394 175.830 176.117 0.177 0.000 1.009 743 I CA -0.912 60.514 61.300 0.212 0.000 1.111 743 I CB 1.529 39.638 38.000 0.182 0.000 1.262 743 I HN 0.684 nan 8.210 nan 0.000 0.443 744 A N 8.151 131.040 122.820 0.116 0.000 2.289 744 A HA 0.855 5.174 4.320 -0.002 0.000 0.298 744 A C -0.568 177.123 177.584 0.177 0.000 1.208 744 A CA -0.198 51.883 52.037 0.073 0.000 0.845 744 A CB 0.432 19.378 19.000 -0.090 0.000 1.125 744 A HN 0.706 nan 8.150 nan 0.000 0.517 745 L N 0.522 121.876 121.223 0.219 0.000 2.327 745 L HA 0.496 4.835 4.340 -0.002 0.000 0.258 745 L C 0.059 177.136 176.870 0.345 0.000 1.024 745 L CA -1.164 53.839 54.840 0.271 0.000 0.825 745 L CB 1.555 43.711 42.059 0.163 0.000 1.386 745 L HN 0.743 nan 8.230 nan 0.000 0.417 746 E N 1.521 121.943 120.200 0.370 0.000 2.498 746 E HA 0.029 4.378 4.350 -0.002 0.000 0.252 746 E C -0.646 176.092 176.600 0.229 0.000 1.025 746 E CA 0.241 56.874 56.400 0.387 0.000 0.938 746 E CB 0.396 30.280 29.700 0.307 0.000 0.947 746 E HN 0.396 nan 8.360 nan 0.000 0.478 747 L N 5.397 126.731 121.223 0.185 0.000 2.477 747 L HA 0.112 4.451 4.340 -0.002 0.000 0.272 747 L C -0.814 176.139 176.870 0.138 0.000 1.157 747 L CA -0.252 54.661 54.840 0.121 0.000 0.889 747 L CB -0.022 42.083 42.059 0.077 0.000 1.158 747 L HN 0.659 nan 8.230 nan 0.000 0.473 748 C N 3.785 123.146 119.300 0.102 0.000 2.486 748 C HA 0.298 4.757 4.460 -0.002 0.000 0.348 748 C C 1.576 176.606 174.990 0.066 0.000 1.203 748 C CA -0.612 58.461 59.018 0.093 0.000 1.911 748 C CB 1.542 29.320 27.740 0.063 0.000 2.340 748 C HN 0.934 nan 8.230 nan 0.000 0.511 749 N N 0.270 119.008 118.700 0.063 0.000 2.207 749 N HA 0.150 4.889 4.740 -0.002 0.000 0.182 749 N C -0.153 175.374 175.510 0.028 0.000 1.020 749 N CA 0.827 53.904 53.050 0.045 0.000 0.858 749 N CB 0.056 38.572 38.487 0.048 0.000 0.991 749 N HN 0.662 nan 8.380 nan 0.000 0.427 750 L N -2.074 119.164 121.223 0.026 0.000 2.724 750 L HA 0.447 4.786 4.340 -0.002 0.000 0.258 750 L C -1.757 175.123 176.870 0.016 0.000 0.967 750 L CA -1.407 53.443 54.840 0.017 0.000 0.891 750 L CB 1.317 43.385 42.059 0.014 0.000 1.456 750 L HN -0.059 nan 8.230 nan 0.000 0.416 751 N N 1.043 119.749 118.700 0.011 0.000 2.408 751 N HA 0.247 4.986 4.740 -0.002 0.000 0.260 751 N C 0.479 176.001 175.510 0.019 0.000 1.242 751 N CA -0.613 52.440 53.050 0.005 0.000 0.959 751 N CB 0.901 39.382 38.487 -0.010 0.000 1.201 751 N HN 0.849 nan 8.380 nan 0.000 0.511 752 L N -0.515 120.717 121.223 0.014 0.000 2.191 752 L HA -0.107 4.232 4.340 -0.002 0.000 0.212 752 L C 2.349 179.301 176.870 0.137 0.000 1.103 752 L CA 1.634 56.512 54.840 0.063 0.000 0.769 752 L CB -0.826 41.260 42.059 0.046 0.000 0.908 752 L HN 0.838 nan 8.230 nan 0.000 0.438 753 Q N -0.821 119.037 119.800 0.096 0.000 2.079 753 Q HA -0.208 4.131 4.340 -0.002 0.000 0.200 753 Q C 1.533 177.613 176.000 0.133 0.000 0.974 753 Q CA 1.807 57.713 55.803 0.172 0.000 0.840 753 Q CB -0.002 28.785 28.738 0.083 0.000 0.898 753 Q HN 0.574 nan 8.270 nan 0.000 0.430 754 D N 0.680 121.124 120.400 0.073 0.000 2.117 754 D HA -0.175 4.464 4.640 -0.002 0.000 0.197 754 D C 1.977 178.293 176.300 0.027 0.000 0.987 754 D CA 0.798 54.825 54.000 0.045 0.000 0.829 754 D CB -0.185 40.632 40.800 0.028 0.000 0.961 754 D HN 0.252 nan 8.370 nan 0.000 0.460 755 L N 0.781 122.021 121.223 0.028 0.000 2.027 755 L HA -0.118 4.221 4.340 -0.002 0.000 0.206 755 L C 2.272 179.119 176.870 -0.038 0.000 1.074 755 L CA 1.252 56.083 54.840 -0.016 0.000 0.745 755 L CB -0.322 41.742 42.059 0.009 0.000 0.898 755 L HN -0.166 nan 8.230 nan 0.000 0.433 756 V N -0.399 119.531 119.914 0.027 0.000 2.323 756 V HA -0.191 3.928 4.120 -0.002 0.000 0.244 756 V C 1.339 177.403 176.094 -0.050 0.000 1.041 756 V CA 1.548 63.833 62.300 -0.026 0.000 1.025 756 V CB -0.618 31.154 31.823 -0.085 0.000 0.656 756 V HN 0.440 nan 8.190 nan 0.000 0.451 757 E N 0.835 121.040 120.200 0.009 0.000 2.452 757 E HA 0.233 4.582 4.350 -0.002 0.000 0.293 757 E C 0.605 177.205 176.600 0.000 0.000 1.535 757 E CA -0.174 56.234 56.400 0.013 0.000 1.816 757 E CB -0.065 29.675 29.700 0.067 0.000 1.494 757 E HN 0.490 nan 8.360 nan 0.000 0.464 773 N N 7.183 125.756 118.700 -0.211 0.000 2.439 773 N HA 0.268 5.007 4.740 -0.002 0.000 0.249 773 N C -1.967 173.319 175.510 -0.372 0.000 1.003 773 N CA -1.830 51.074 53.050 -0.243 0.000 0.942 773 N CB 1.639 40.069 38.487 -0.094 0.000 1.115 773 N HN 0.286 nan 8.380 nan 0.000 0.505 774 P HA -0.113 nan 4.420 nan 0.000 0.217 774 P C 1.442 178.589 177.300 -0.255 0.000 1.150 774 P CA 0.959 63.792 63.100 -0.445 0.000 0.832 774 P CB 0.466 31.936 31.700 -0.383 0.000 0.787 775 I N 0.170 120.632 120.570 -0.181 0.000 2.286 775 I HA -0.209 3.960 4.170 -0.002 0.000 0.248 775 I C 2.795 178.919 176.117 0.011 0.000 1.115 775 I CA 1.544 62.791 61.300 -0.088 0.000 1.392 775 I CB -0.679 37.279 38.000 -0.069 0.000 1.065 775 I HN 0.036 nan 8.210 nan 0.000 0.418 776 S N 0.970 116.648 115.700 -0.035 0.000 2.370 776 S HA -0.202 4.267 4.470 -0.002 0.000 0.226 776 S C 2.021 176.583 174.600 -0.064 0.000 1.033 776 S CA 1.423 59.605 58.200 -0.031 0.000 1.011 776 S CB -0.221 62.956 63.200 -0.039 0.000 0.852 776 S HN 0.231 nan 8.310 nan 0.000 0.457 777 L N 0.908 122.071 121.223 -0.100 0.000 1.994 777 L HA 0.013 4.352 4.340 -0.002 0.000 0.208 777 L C 2.376 179.171 176.870 -0.125 0.000 1.071 777 L CA 1.352 56.138 54.840 -0.091 0.000 0.745 777 L CB -1.060 40.948 42.059 -0.084 0.000 0.892 777 L HN 0.298 nan 8.230 nan 0.000 0.431 778 L N -0.741 120.350 121.223 -0.221 0.000 1.990 778 L HA -0.256 4.083 4.340 -0.002 0.000 0.213 778 L C 2.727 179.450 176.870 -0.245 0.000 1.072 778 L CA 1.747 56.304 54.840 -0.473 0.000 0.755 778 L CB -0.825 40.792 42.059 -0.736 0.000 0.889 778 L HN 0.239 nan 8.230 nan 0.000 0.432 779 R N -0.732 119.647 120.500 -0.202 0.000 2.105 779 R HA -0.204 4.135 4.340 -0.002 0.000 0.239 779 R C 2.273 178.422 176.300 -0.251 0.000 1.135 779 R CA 1.683 57.473 56.100 -0.517 0.000 0.967 779 R CB -0.120 29.886 30.300 -0.490 0.000 0.861 779 R HN 0.529 nan 8.270 nan 0.000 0.442 780 Q N -0.025 119.695 119.800 -0.132 0.000 2.079 780 Q HA -0.122 4.217 4.340 -0.002 0.000 0.200 780 Q C 2.233 178.206 176.000 -0.045 0.000 0.974 780 Q CA 1.556 57.317 55.803 -0.069 0.000 0.840 780 Q CB -0.052 28.654 28.738 -0.053 0.000 0.898 780 Q HN 0.391 nan 8.270 nan 0.000 0.430 781 I N 0.596 121.154 120.570 -0.019 0.000 2.163 781 I HA -0.318 3.851 4.170 -0.002 0.000 0.243 781 I C 2.425 178.555 176.117 0.022 0.000 1.085 781 I CA 1.139 62.456 61.300 0.028 0.000 1.347 781 I CB -0.440 37.647 38.000 0.145 0.000 1.044 781 I HN 0.177 nan 8.210 nan 0.000 0.408 782 A N -0.408 122.461 122.820 0.082 0.000 1.933 782 A HA -0.246 4.073 4.320 -0.002 0.000 0.218 782 A C 2.486 180.020 177.584 -0.084 0.000 1.175 782 A CA 2.238 54.292 52.037 0.029 0.000 0.628 782 A CB -0.799 18.256 19.000 0.092 0.000 0.814 782 A HN 0.407 nan 8.150 nan 0.000 0.444 783 S N -0.749 114.896 115.700 -0.092 0.000 2.368 783 S HA -0.033 4.436 4.470 -0.002 0.000 0.225 783 S C 2.008 176.484 174.600 -0.207 0.000 1.030 783 S CA 1.718 59.876 58.200 -0.071 0.000 0.999 783 S CB -0.598 62.616 63.200 0.023 0.000 0.844 783 S HN 0.695 nan 8.310 nan 0.000 0.459 784 G N 0.583 109.250 108.800 -0.221 0.000 2.402 784 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.216 784 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.216 784 G C 1.470 176.222 174.900 -0.247 0.000 1.162 784 G CA 0.991 45.887 45.100 -0.340 0.000 0.777 784 G HN 0.460 nan 8.290 nan 0.000 0.539 785 V N 1.617 121.396 119.914 -0.224 0.000 2.358 785 V HA -0.109 4.010 4.120 -0.002 0.000 0.246 785 V C 3.320 179.160 176.094 -0.423 0.000 1.047 785 V CA 1.890 63.999 62.300 -0.318 0.000 1.035 785 V CB -0.786 30.826 31.823 -0.352 0.000 0.658 785 V HN 0.457 nan 8.190 nan 0.000 0.452 786 A N -1.028 121.619 122.820 -0.289 0.000 1.978 786 A HA -0.295 4.024 4.320 -0.002 0.000 0.220 786 A C 2.234 179.782 177.584 -0.060 0.000 1.170 786 A CA 2.009 53.944 52.037 -0.169 0.000 0.636 786 A CB -0.867 18.089 19.000 -0.072 0.000 0.810 786 A HN 0.724 nan 8.150 nan 0.000 0.448 787 H N -0.067 118.881 119.070 -0.203 0.000 2.326 787 H HA -0.035 4.520 4.556 -0.002 0.000 0.301 787 H C 1.931 177.240 175.328 -0.032 0.000 1.081 787 H CA 1.733 57.696 56.048 -0.141 0.000 1.334 787 H CB -0.110 29.436 29.762 -0.360 0.000 1.385 787 H HN 0.434 nan 8.280 nan 0.000 0.504 788 L N -0.174 121.017 121.223 -0.052 0.000 2.042 788 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 788 L C 2.609 179.539 176.870 0.099 0.000 1.076 788 L CA 1.425 56.277 54.840 0.021 0.000 0.749 788 L CB -0.681 41.436 42.059 0.097 0.000 0.893 788 L HN 0.449 nan 8.230 nan 0.000 0.432 789 H N -0.938 118.098 119.070 -0.057 0.000 2.389 789 H HA -0.112 4.443 4.556 -0.002 0.000 0.299 789 H C 2.549 177.850 175.328 -0.045 0.000 1.081 789 H CA 1.167 57.193 56.048 -0.036 0.000 1.345 789 H CB 0.183 29.936 29.762 -0.015 0.000 1.393 789 H HN 0.424 nan 8.280 nan 0.000 0.520 790 S N 0.907 116.644 115.700 0.061 0.000 2.447 790 S HA -0.059 4.410 4.470 -0.002 0.000 0.233 790 S C 1.684 176.259 174.600 -0.042 0.000 1.006 790 S CA 0.607 58.810 58.200 0.005 0.000 0.957 790 S CB -0.332 62.866 63.200 -0.003 0.000 0.773 790 S HN 0.302 nan 8.310 nan 0.000 0.507 791 L N 0.764 121.935 121.223 -0.088 0.000 2.685 791 L HA 0.368 4.707 4.340 -0.002 0.000 0.233 791 L C 1.479 178.327 176.870 -0.037 0.000 1.173 791 L CA 0.262 55.052 54.840 -0.084 0.000 0.961 791 L CB -0.811 41.159 42.059 -0.147 0.000 1.217 791 L HN 0.474 nan 8.230 nan 0.000 0.478 792 K N 0.598 120.986 120.400 -0.021 0.000 3.069 792 K HA -0.215 4.104 4.320 -0.002 0.000 0.267 792 K C -0.124 176.457 176.600 -0.031 0.000 1.082 792 K CA 1.617 57.889 56.287 -0.026 0.000 0.782 792 K CB -3.088 29.399 32.500 -0.022 0.000 1.230 792 K HN 0.457 nan 8.250 nan 0.000 0.488 793 I N 0.037 120.601 120.570 -0.010 0.000 2.378 793 I HA 0.533 4.702 4.170 -0.002 0.000 0.291 793 I C 0.472 176.593 176.117 0.007 0.000 0.992 793 I CA -1.232 60.064 61.300 -0.006 0.000 1.154 793 I CB 1.739 39.762 38.000 0.038 0.000 1.315 793 I HN 0.282 nan 8.210 nan 0.000 0.448 794 I N 5.401 125.936 120.570 -0.059 0.000 2.336 794 I HA 0.158 4.327 4.170 -0.002 0.000 0.292 794 I C 1.271 177.350 176.117 -0.063 0.000 0.991 794 I CA -0.425 60.852 61.300 -0.038 0.000 1.227 794 I CB 1.439 39.413 38.000 -0.044 0.000 1.366 794 I HN 0.689 nan 8.210 nan 0.000 0.466 795 H N 6.476 125.483 119.070 -0.106 0.000 2.372 795 H HA 0.010 4.565 4.556 -0.002 0.000 0.301 795 H C 1.122 176.342 175.328 -0.180 0.000 1.065 795 H CA 1.490 57.396 56.048 -0.237 0.000 1.364 795 H CB 0.460 30.061 29.762 -0.268 0.000 1.406 795 H HN 0.642 nan 8.280 nan 0.000 0.521 796 R N -0.742 119.751 120.500 -0.010 0.000 3.862 796 R HA -0.197 4.142 4.340 -0.002 0.000 0.470 796 R C -0.341 175.962 176.300 0.004 0.000 0.879 796 R CA 1.457 57.546 56.100 -0.018 0.000 1.508 796 R CB -1.273 28.962 30.300 -0.110 0.000 2.170 796 R HN 0.352 nan 8.270 nan 0.000 0.496 797 D N -0.169 120.262 120.400 0.052 0.000 2.940 797 D HA 0.233 4.872 4.640 -0.002 0.000 0.366 797 D C -0.858 175.577 176.300 0.225 0.000 1.446 797 D CA -0.203 53.837 54.000 0.068 0.000 0.780 797 D CB 0.404 41.137 40.800 -0.112 0.000 1.206 797 D HN 0.097 nan 8.370 nan 0.000 0.454 798 L N 1.908 123.251 121.223 0.200 0.000 2.361 798 L HA 0.326 4.665 4.340 -0.002 0.000 0.278 798 L C 0.348 177.125 176.870 -0.154 0.000 1.113 798 L CA 0.397 55.206 54.840 -0.052 0.000 0.849 798 L CB 0.352 42.346 42.059 -0.110 0.000 1.155 798 L HN 0.104 nan 8.230 nan 0.000 0.452 799 K N 2.224 122.424 120.400 -0.334 0.000 2.607 799 K HA 0.416 4.735 4.320 -0.002 0.000 0.287 799 K C -2.756 173.452 176.600 -0.654 0.000 0.996 799 K CA -1.523 54.310 56.287 -0.756 0.000 0.876 799 K CB 1.141 33.183 32.500 -0.764 0.000 1.496 799 K HN -0.124 nan 8.250 nan 0.000 0.415 800 P HA -0.168 nan 4.420 nan 0.000 0.219 800 P C 0.574 177.704 177.300 -0.283 0.000 1.146 800 P CA 1.300 64.083 63.100 -0.528 0.000 0.808 800 P CB 0.166 31.440 31.700 -0.710 0.000 0.779 801 Q N -1.464 118.168 119.800 -0.280 0.000 2.378 801 Q HA -0.016 4.323 4.340 -0.002 0.000 0.205 801 Q C 1.223 177.163 176.000 -0.099 0.000 0.954 801 Q CA 0.922 56.641 55.803 -0.140 0.000 0.901 801 Q CB -0.532 28.142 28.738 -0.106 0.000 0.981 801 Q HN 0.255 nan 8.270 nan 0.000 0.483 802 N N -0.676 117.949 118.700 -0.125 0.000 2.236 802 N HA 0.176 4.915 4.740 -0.002 0.000 0.196 802 N C -0.570 174.906 175.510 -0.057 0.000 1.114 802 N CA 0.167 53.184 53.050 -0.055 0.000 0.859 802 N CB 0.937 39.416 38.487 -0.013 0.000 0.982 802 N HN 0.201 nan 8.380 nan 0.000 0.493 803 I N 1.693 122.206 120.570 -0.095 0.000 2.321 803 I HA 0.250 4.419 4.170 -0.002 0.000 0.291 803 I C -0.276 175.819 176.117 -0.037 0.000 0.998 803 I CA -0.454 60.802 61.300 -0.073 0.000 1.227 803 I CB 1.190 39.135 38.000 -0.093 0.000 1.368 803 I HN -0.275 nan 8.210 nan 0.000 0.466 804 L N 6.675 127.886 121.223 -0.019 0.000 2.352 804 L HA 0.684 5.023 4.340 -0.002 0.000 0.269 804 L C -0.582 176.281 176.870 -0.012 0.000 1.034 804 L CA -1.046 53.790 54.840 -0.007 0.000 0.806 804 L CB 1.955 44.018 42.059 0.006 0.000 1.244 804 L HN 0.230 nan 8.230 nan 0.000 0.447 805 V N 0.635 120.551 119.914 0.003 0.000 2.588 805 V HA 0.456 4.575 4.120 -0.002 0.000 0.304 805 V C -0.417 175.694 176.094 0.027 0.000 1.042 805 V CA -0.420 61.885 62.300 0.008 0.000 0.877 805 V CB 1.850 33.690 31.823 0.029 0.000 0.996 805 V HN 0.775 nan 8.190 nan 0.000 0.425 806 S N 1.871 117.587 115.700 0.027 0.000 2.513 806 S HA 0.555 5.024 4.470 -0.002 0.000 0.299 806 S C 0.725 175.421 174.600 0.159 0.000 1.087 806 S CA 0.212 58.486 58.200 0.122 0.000 1.012 806 S CB 1.885 65.225 63.200 0.233 0.000 1.044 806 S HN 1.009 nan 8.310 nan 0.000 0.485 807 T N 0.243 114.893 114.554 0.159 0.000 3.054 807 T HA 0.246 4.595 4.350 -0.002 0.000 0.255 807 T C 0.844 175.631 174.700 0.146 0.000 1.035 807 T CA 0.006 62.187 62.100 0.134 0.000 0.941 807 T CB -0.015 68.901 68.868 0.080 0.000 1.026 807 T HN 0.488 nan 8.240 nan 0.000 0.533 808 S N 2.309 118.122 115.700 0.188 0.000 2.599 808 S HA 0.024 4.493 4.470 -0.002 0.000 0.303 808 S C 1.764 176.368 174.600 0.007 0.000 1.267 808 S CA 0.334 58.571 58.200 0.062 0.000 1.055 808 S CB 0.288 63.463 63.200 -0.041 0.000 0.790 808 S HN 0.681 nan 8.310 nan 0.000 0.500 809 S N 5.448 121.121 115.700 -0.046 0.000 2.399 809 S HA -0.146 4.323 4.470 -0.002 0.000 0.231 809 S C 1.714 176.250 174.600 -0.106 0.000 1.022 809 S CA 0.906 59.079 58.200 -0.044 0.000 0.983 809 S CB -0.372 62.805 63.200 -0.040 0.000 0.803 809 S HN 0.839 nan 8.310 nan 0.000 0.480 810 R N -0.010 120.336 120.500 -0.256 0.000 2.185 810 R HA -0.086 4.253 4.340 -0.002 0.000 0.247 810 R C 1.419 177.514 176.300 -0.340 0.000 1.159 810 R CA 1.919 57.791 56.100 -0.381 0.000 0.988 810 R CB -0.426 29.493 30.300 -0.635 0.000 0.871 810 R HN 0.529 nan 8.270 nan 0.000 0.458 811 F N -1.371 118.585 119.950 0.010 0.000 2.419 811 F HA 0.034 4.561 4.527 -0.002 0.000 0.283 811 F C 2.635 178.437 175.800 0.003 0.000 1.044 811 F CA 1.010 59.013 58.000 0.005 0.000 1.376 811 F CB -0.905 38.102 39.000 0.012 0.000 1.131 811 F HN -0.041 nan 8.300 nan 0.000 0.585 812 T N -2.069 112.598 114.554 0.188 0.000 3.067 812 T HA 0.246 4.595 4.350 -0.002 0.000 0.257 812 T C 2.015 176.753 174.700 0.064 0.000 1.105 812 T CA 0.680 62.850 62.100 0.117 0.000 1.104 812 T CB -0.406 68.526 68.868 0.106 0.000 0.925 812 T HN 0.112 nan 8.240 nan 0.000 0.498 813 A N 1.696 124.541 122.820 0.041 0.000 1.930 813 A HA 0.045 4.364 4.320 -0.002 0.000 0.217 813 A C 1.238 178.833 177.584 0.019 0.000 1.175 813 A CA 0.960 53.009 52.037 0.020 0.000 0.627 813 A CB -0.755 18.245 19.000 -0.001 0.000 0.815 813 A HN 0.532 nan 8.150 nan 0.000 0.443 814 D N -0.144 120.270 120.400 0.024 0.000 2.348 814 D HA 0.304 4.943 4.640 -0.002 0.000 0.253 814 D C 0.110 176.423 176.300 0.021 0.000 1.161 814 D CA 0.289 54.301 54.000 0.019 0.000 0.876 814 D CB 0.613 41.424 40.800 0.018 0.000 1.160 814 D HN 0.343 nan 8.370 nan 0.000 0.459 815 Q N 2.072 121.880 119.800 0.014 0.000 2.129 815 Q HA 0.052 4.391 4.340 -0.002 0.000 0.274 815 Q C 0.740 176.743 176.000 0.006 0.000 0.854 815 Q CA -0.181 55.630 55.803 0.013 0.000 1.123 815 Q CB 0.747 29.494 28.738 0.015 0.000 1.226 815 Q HN 0.601 nan 8.270 nan 0.000 0.454 816 Q N -0.761 119.040 119.800 0.002 0.000 2.331 816 Q HA -0.040 4.299 4.340 -0.002 0.000 0.203 816 Q C 1.412 177.409 176.000 -0.006 0.000 0.944 816 Q CA 1.623 57.424 55.803 -0.003 0.000 0.892 816 Q CB 0.012 28.747 28.738 -0.006 0.000 0.983 816 Q HN 0.170 nan 8.270 nan 0.000 0.482 817 T N -3.293 111.257 114.554 -0.006 0.000 3.069 817 T HA 0.527 4.876 4.350 -0.002 0.000 0.252 817 T C 0.609 175.307 174.700 -0.003 0.000 1.053 817 T CA 0.111 62.205 62.100 -0.010 0.000 0.964 817 T CB 0.778 69.635 68.868 -0.018 0.000 1.005 817 T HN 0.533 nan 8.240 nan 0.000 0.532 818 G N 0.458 109.259 108.800 0.003 0.000 2.402 818 G HA2 0.430 4.389 3.960 -0.002 0.000 0.666 818 G HA3 0.430 4.389 3.960 -0.002 0.000 0.666 818 G C -0.585 174.323 174.900 0.014 0.000 1.402 818 G CA -0.654 44.452 45.100 0.009 0.000 0.920 818 G HN 0.788 nan 8.290 nan 0.000 0.651 819 A N -0.050 122.781 122.820 0.018 0.000 2.409 819 A HA 0.895 5.214 4.320 -0.002 0.000 0.262 819 A C 0.561 178.160 177.584 0.025 0.000 1.113 819 A CA 1.325 53.376 52.037 0.023 0.000 0.790 819 A CB 0.442 19.456 19.000 0.024 0.000 1.046 819 A HN 2.331 nan 8.150 nan 0.000 0.496 820 E N 1.748 121.968 120.200 0.032 0.000 2.290 820 E HA 0.463 4.812 4.350 -0.002 0.000 0.274 820 E C -0.326 176.307 176.600 0.054 0.000 0.889 820 E CA -0.381 56.041 56.400 0.036 0.000 0.760 820 E CB 0.805 30.521 29.700 0.027 0.000 1.206 820 E HN 0.721 nan 8.360 nan 0.000 0.419 821 N N 0.054 118.793 118.700 0.064 0.000 2.415 821 N HA 0.174 4.913 4.740 -0.002 0.000 0.176 821 N C 0.250 175.813 175.510 0.090 0.000 1.042 821 N CA 0.384 53.481 53.050 0.079 0.000 0.902 821 N CB 0.381 38.923 38.487 0.093 0.000 0.986 821 N HN 0.556 nan 8.380 nan 0.000 0.447 822 L N -0.317 120.958 121.223 0.085 0.000 2.323 822 L HA 0.580 4.919 4.340 -0.002 0.000 0.265 822 L C -0.457 176.435 176.870 0.037 0.000 1.012 822 L CA -1.198 53.689 54.840 0.078 0.000 0.820 822 L CB 2.004 44.123 42.059 0.100 0.000 1.334 822 L HN -0.121 nan 8.230 nan 0.000 0.427 823 R N 2.050 122.548 120.500 -0.003 0.000 2.439 823 R HA 0.507 4.846 4.340 -0.002 0.000 0.310 823 R C -1.224 174.992 176.300 -0.139 0.000 0.955 823 R CA -0.421 55.605 56.100 -0.122 0.000 0.853 823 R CB 0.804 30.908 30.300 -0.328 0.000 1.171 823 R HN 0.389 nan 8.270 nan 0.000 0.449 824 I N 6.035 126.539 120.570 -0.110 0.000 2.371 824 I HA 0.249 4.418 4.170 -0.002 0.000 0.290 824 I C -0.517 175.534 176.117 -0.110 0.000 1.028 824 I CA -0.566 60.686 61.300 -0.081 0.000 1.345 824 I CB 0.909 38.882 38.000 -0.046 0.000 1.407 824 I HN 0.434 nan 8.210 nan 0.000 0.501 825 L N 7.668 128.835 121.223 -0.092 0.000 2.346 825 L HA 0.532 4.871 4.340 -0.002 0.000 0.276 825 L C 0.033 176.894 176.870 -0.015 0.000 1.006 825 L CA -0.582 54.217 54.840 -0.068 0.000 0.817 825 L CB 1.855 43.866 42.059 -0.080 0.000 1.272 825 L HN 0.365 nan 8.230 nan 0.000 0.421 826 I N 2.356 122.942 120.570 0.027 0.000 2.315 826 I HA 0.350 4.519 4.170 -0.002 0.000 0.291 826 I C 0.694 176.971 176.117 0.266 0.000 1.006 826 I CA 0.133 61.470 61.300 0.061 0.000 1.265 826 I CB 1.510 39.509 38.000 -0.001 0.000 1.387 826 I HN 0.782 nan 8.210 nan 0.000 0.475 827 S N 3.492 119.348 115.700 0.261 0.000 2.921 827 S HA 0.483 4.952 4.470 -0.002 0.000 0.315 827 S C -0.330 174.571 174.600 0.502 0.000 1.087 827 S CA -0.623 57.812 58.200 0.391 0.000 0.877 827 S CB 1.389 64.693 63.200 0.173 0.000 1.340 827 S HN 0.695 nan 8.310 nan 0.000 0.622 828 D N -0.278 120.346 120.400 0.373 0.000 3.357 828 D HA -0.146 4.493 4.640 -0.002 0.000 0.238 828 D C -1.007 175.422 176.300 0.215 0.000 1.126 828 D CA 0.264 54.402 54.000 0.229 0.000 0.984 828 D CB -1.409 39.456 40.800 0.107 0.000 0.925 828 D HN 0.454 nan 8.370 nan 0.000 0.414 829 F N 0.200 120.114 119.950 -0.062 0.000 2.713 829 F HA 0.373 4.899 4.527 -0.001 0.000 0.294 829 F C 2.149 177.840 175.800 -0.182 0.000 1.152 829 F CA 0.196 58.113 58.000 -0.139 0.000 1.385 829 F CB 0.444 39.401 39.000 -0.072 0.000 0.981 829 F HN 0.312 nan 8.300 nan 0.000 0.514 830 G N -0.175 108.588 108.800 -0.061 0.000 2.408 830 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.217 830 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.217 830 G C 1.518 176.322 174.900 -0.160 0.000 1.150 830 G CA 0.436 45.470 45.100 -0.110 0.000 0.776 830 G HN 0.388 nan 8.290 nan 0.000 0.542 831 L N 0.509 121.594 121.223 -0.230 0.000 2.607 831 L HA 0.253 4.592 4.340 -0.002 0.000 0.228 831 L C 0.695 177.391 176.870 -0.289 0.000 1.123 831 L CA -0.833 53.865 54.840 -0.237 0.000 0.890 831 L CB 0.196 42.121 42.059 -0.222 0.000 1.103 831 L HN 0.073 nan 8.230 nan 0.000 0.468 832 C N 1.411 120.518 119.300 -0.322 0.000 2.611 832 C HA 0.072 4.531 4.460 -0.002 0.000 0.416 832 C C 0.789 175.639 174.990 -0.234 0.000 1.366 832 C CA -0.021 58.814 59.018 -0.304 0.000 1.761 832 C CB -0.486 27.118 27.740 -0.226 0.000 2.619 832 C HN 0.295 nan 8.230 nan 0.000 0.606 833 K N 2.874 123.115 120.400 -0.266 0.000 2.443 833 K HA 0.457 4.776 4.320 -0.002 0.000 0.252 833 K C -0.831 175.647 176.600 -0.203 0.000 0.933 833 K CA -0.524 55.591 56.287 -0.287 0.000 0.792 833 K CB 0.829 33.010 32.500 -0.531 0.000 1.185 833 K HN 0.635 nan 8.250 nan 0.000 0.425 834 K N 5.248 125.565 120.400 -0.138 0.000 2.227 834 K HA 0.274 4.593 4.320 -0.002 0.000 0.280 834 K C -0.587 175.964 176.600 -0.081 0.000 1.041 834 K CA -0.565 55.670 56.287 -0.086 0.000 0.905 834 K CB 0.615 33.084 32.500 -0.051 0.000 1.068 834 K HN 0.597 nan 8.250 nan 0.000 0.470 835 L N 3.264 124.456 121.223 -0.052 0.000 2.473 835 L HA 0.059 4.398 4.340 -0.002 0.000 0.268 835 L C 0.466 177.330 176.870 -0.010 0.000 1.215 835 L CA -0.433 54.399 54.840 -0.014 0.000 0.823 835 L CB 0.309 42.370 42.059 0.003 0.000 1.099 835 L HN 0.748 nan 8.230 nan 0.000 0.483 836 D N 0.567 120.971 120.400 0.005 0.000 2.352 836 D HA 0.059 4.698 4.640 -0.002 0.000 0.238 836 D C 1.216 177.516 176.300 -0.001 0.000 1.286 836 D CA 0.643 54.644 54.000 0.002 0.000 0.923 836 D CB 0.494 41.301 40.800 0.010 0.000 1.146 836 D HN 0.744 nan 8.370 nan 0.000 0.471 837 S N 0.014 115.713 115.700 -0.001 0.000 2.372 837 S HA -0.086 4.383 4.470 -0.002 0.000 0.227 837 S C 1.477 176.077 174.600 -0.001 0.000 1.044 837 S CA 1.871 60.070 58.200 -0.002 0.000 1.050 837 S CB -0.287 62.912 63.200 -0.001 0.000 0.901 837 S HN 0.562 nan 8.310 nan 0.000 0.447 838 G N -0.539 108.261 108.800 -0.000 0.000 4.803 838 G HA2 0.597 4.556 3.960 -0.002 0.000 0.266 838 G HA3 0.597 4.556 3.960 -0.002 0.000 0.266 838 G C -0.196 174.703 174.900 -0.000 0.000 1.111 838 G CA 1.089 46.188 45.100 -0.001 0.000 0.874 838 G HN 0.928 nan 8.290 nan 0.000 0.555 853 S N 1.257 116.989 115.700 0.054 0.000 2.582 853 S HA 0.346 4.815 4.470 -0.002 0.000 0.234 853 S C 1.680 176.278 174.600 -0.002 0.000 0.961 853 S CA 0.368 58.591 58.200 0.037 0.000 0.953 853 S CB 0.377 63.578 63.200 0.002 0.000 0.800 853 S HN 0.606 nan 8.310 nan 0.000 0.471 854 G N -0.168 108.613 108.800 -0.032 0.000 2.813 854 G HA2 -0.018 3.941 3.960 -0.002 0.000 0.209 854 G HA3 -0.018 3.941 3.960 -0.002 0.000 0.209 854 G C 0.329 175.014 174.900 -0.357 0.000 1.150 854 G CA -0.092 44.837 45.100 -0.284 0.000 0.785 854 G HN 0.604 nan 8.290 nan 0.000 0.535 855 W N 0.617 121.980 121.300 0.104 0.000 2.818 855 W HA 0.481 5.140 4.660 -0.001 0.000 0.403 855 W C 0.531 177.163 176.519 0.189 0.000 0.991 855 W CA -0.891 56.569 57.345 0.192 0.000 1.925 855 W CB 0.712 30.241 29.460 0.116 0.000 1.166 855 W HN -0.225 nan 8.180 nan 0.000 0.605 856 R N 1.032 121.685 120.500 0.255 0.000 2.428 856 R HA 0.625 4.964 4.340 -0.002 0.000 0.294 856 R C 0.367 176.621 176.300 -0.076 0.000 1.000 856 R CA -0.485 55.689 56.100 0.123 0.000 0.960 856 R CB 1.277 31.595 30.300 0.030 0.000 1.076 856 R HN -0.040 nan 8.270 nan 0.000 0.475 857 A N 4.395 127.050 122.820 -0.275 0.000 2.483 857 A HA 0.161 4.480 4.320 -0.002 0.000 0.238 857 A C -1.249 175.925 177.584 -0.683 0.000 1.070 857 A CA -0.998 50.464 52.037 -0.958 0.000 0.770 857 A CB -0.050 18.607 19.000 -0.572 0.000 1.008 857 A HN 0.480 nan 8.150 nan 0.000 0.497 858 P HA -0.223 nan 4.420 nan 0.000 0.216 858 P C 0.989 178.107 177.300 -0.303 0.000 1.150 858 P CA 1.636 64.489 63.100 -0.412 0.000 0.837 858 P CB -0.057 31.442 31.700 -0.336 0.000 0.786 859 E N 0.119 120.117 120.200 -0.337 0.000 2.515 859 E HA -0.098 4.251 4.350 -0.002 0.000 0.201 859 E C 1.638 178.126 176.600 -0.188 0.000 1.071 859 E CA 0.637 56.890 56.400 -0.245 0.000 0.880 859 E CB -0.787 28.765 29.700 -0.247 0.000 0.828 859 E HN 0.346 nan 8.360 nan 0.000 0.540 860 L N -0.229 120.885 121.223 -0.181 0.000 2.575 860 L HA 0.174 4.513 4.340 -0.002 0.000 0.228 860 L C 2.189 179.004 176.870 -0.092 0.000 1.075 860 L CA 0.050 54.820 54.840 -0.116 0.000 0.867 860 L CB 0.128 42.135 42.059 -0.087 0.000 1.097 860 L HN 0.061 nan 8.230 nan 0.000 0.485 861 L N -0.168 120.988 121.223 -0.112 0.000 2.286 861 L HA 0.153 4.492 4.340 -0.002 0.000 0.203 861 L C 1.485 178.317 176.870 -0.063 0.000 1.068 861 L CA 0.118 54.909 54.840 -0.081 0.000 0.811 861 L CB -0.636 41.367 42.059 -0.094 0.000 0.989 861 L HN 0.141 nan 8.230 nan 0.000 0.467 862 E N 2.025 122.182 120.200 -0.072 0.000 2.568 862 E HA 0.251 4.600 4.350 -0.002 0.000 0.262 862 E C 0.302 176.877 176.600 -0.043 0.000 0.961 862 E CA 0.521 56.893 56.400 -0.048 0.000 0.945 862 E CB -0.607 29.060 29.700 -0.055 0.000 0.924 862 E HN 0.432 nan 8.360 nan 0.000 0.467 863 E N 1.029 121.212 120.200 -0.028 0.000 2.360 863 E HA 0.522 4.871 4.350 -0.002 0.000 0.269 863 E C 0.805 177.388 176.600 -0.028 0.000 1.022 863 E CA 0.096 56.481 56.400 -0.024 0.000 0.887 863 E CB 0.173 29.863 29.700 -0.016 0.000 0.990 863 E HN 1.574 nan 8.360 nan 0.000 0.426 864 S N 1.776 117.459 115.700 -0.029 0.000 2.552 864 S HA 0.290 4.759 4.470 -0.002 0.000 0.289 864 S C 0.430 175.015 174.600 -0.025 0.000 1.304 864 S CA 0.170 58.351 58.200 -0.032 0.000 1.063 864 S CB 0.096 63.278 63.200 -0.030 0.000 0.848 864 S HN 0.656 nan 8.310 nan 0.000 0.499 865 N N 1.161 119.845 118.700 -0.026 0.000 2.473 865 N HA 0.312 5.051 4.740 -0.002 0.000 0.291 865 N C 0.482 175.980 175.510 -0.019 0.000 1.083 865 N CA -0.649 52.389 53.050 -0.020 0.000 0.951 865 N CB 0.941 39.416 38.487 -0.019 0.000 1.164 865 N HN 0.528 nan 8.380 nan 0.000 0.480 866 N N 1.977 120.668 118.700 -0.015 0.000 2.416 866 N HA 0.079 4.818 4.740 -0.002 0.000 0.177 866 N C 0.627 176.129 175.510 -0.014 0.000 1.036 866 N CA 0.573 53.614 53.050 -0.014 0.000 0.901 866 N CB 0.076 38.556 38.487 -0.011 0.000 0.976 866 N HN 0.578 nan 8.380 nan 0.000 0.444 867 L N 0.119 121.334 121.223 -0.013 0.000 2.653 867 L HA 0.205 4.544 4.340 -0.002 0.000 0.231 867 L C 0.280 177.141 176.870 -0.015 0.000 1.153 867 L CA 0.197 55.029 54.840 -0.013 0.000 0.933 867 L CB 0.107 42.160 42.059 -0.010 0.000 1.175 867 L HN 0.043 nan 8.230 nan 0.000 0.473 894 K N 0.601 120.975 120.400 -0.044 0.000 2.653 894 K HA 0.693 5.012 4.320 -0.002 0.000 0.274 894 K C -1.392 175.166 176.600 -0.070 0.000 0.974 894 K CA -0.071 56.182 56.287 -0.058 0.000 0.868 894 K CB 0.941 33.406 32.500 -0.059 0.000 1.408 894 K HN 1.000 nan 8.250 nan 0.000 0.397 895 R N 2.100 122.547 120.500 -0.089 0.000 2.540 895 R HA 0.506 4.845 4.340 -0.002 0.000 0.287 895 R C -0.773 175.443 176.300 -0.140 0.000 0.980 895 R CA -0.631 55.407 56.100 -0.104 0.000 0.966 895 R CB 1.098 31.335 30.300 -0.105 0.000 1.106 895 R HN 0.690 nan 8.270 nan 0.000 0.480 896 R N 3.215 123.631 120.500 -0.139 0.000 2.522 896 R HA 0.109 4.448 4.340 -0.002 0.000 0.284 896 R C -0.371 175.782 176.300 -0.245 0.000 1.032 896 R CA 0.089 56.085 56.100 -0.174 0.000 1.049 896 R CB 0.004 30.227 30.300 -0.130 0.000 0.956 896 R HN 0.515 nan 8.270 nan 0.000 0.422 897 L N 3.673 124.666 121.223 -0.382 0.000 2.283 897 L HA 0.268 4.607 4.340 -0.002 0.000 0.281 897 L C 0.792 177.369 176.870 -0.489 0.000 1.033 897 L CA -0.386 54.125 54.840 -0.547 0.000 0.848 897 L CB 1.352 42.825 42.059 -0.978 0.000 1.226 897 L HN 0.732 nan 8.230 nan 0.000 0.429 898 T N -1.726 112.690 114.554 -0.229 0.000 2.807 898 T HA 0.387 4.736 4.350 -0.002 0.000 0.277 898 T C 1.175 175.848 174.700 -0.045 0.000 1.006 898 T CA -0.833 61.205 62.100 -0.103 0.000 1.006 898 T CB 1.317 70.131 68.868 -0.089 0.000 1.274 898 T HN 0.414 nan 8.240 nan 0.000 0.569 899 R N 0.562 121.006 120.500 -0.094 0.000 2.185 899 R HA -0.120 4.219 4.340 -0.002 0.000 0.247 899 R C 2.578 178.853 176.300 -0.043 0.000 1.159 899 R CA 1.711 57.679 56.100 -0.220 0.000 0.988 899 R CB -0.714 29.319 30.300 -0.444 0.000 0.871 899 R HN 0.827 nan 8.270 nan 0.000 0.458 900 S N 0.988 116.684 115.700 -0.005 0.000 2.493 900 S HA -0.135 4.334 4.470 -0.002 0.000 0.243 900 S C 1.955 176.599 174.600 0.074 0.000 0.991 900 S CA 1.200 59.427 58.200 0.045 0.000 0.957 900 S CB -0.724 62.484 63.200 0.013 0.000 0.756 900 S HN 0.499 nan 8.310 nan 0.000 0.521 901 I N 0.285 120.888 120.570 0.055 0.000 2.226 901 I HA -0.110 4.059 4.170 -0.002 0.000 0.245 901 I C 1.780 177.990 176.117 0.155 0.000 1.100 901 I CA 1.605 62.954 61.300 0.081 0.000 1.374 901 I CB -0.654 37.391 38.000 0.075 0.000 1.057 901 I HN 0.001 nan 8.210 nan 0.000 0.413 902 D N 1.774 122.271 120.400 0.163 0.000 2.117 902 D HA -0.097 4.542 4.640 -0.002 0.000 0.198 902 D C 2.408 178.774 176.300 0.109 0.000 0.982 902 D CA 1.248 55.350 54.000 0.169 0.000 0.828 902 D CB -0.104 40.867 40.800 0.285 0.000 0.967 902 D HN 0.337 nan 8.370 nan 0.000 0.464 903 I N 0.453 121.096 120.570 0.122 0.000 2.286 903 I HA -0.221 3.948 4.170 -0.002 0.000 0.248 903 I C 2.295 178.414 176.117 0.004 0.000 1.115 903 I CA 0.726 62.042 61.300 0.027 0.000 1.392 903 I CB -1.060 36.973 38.000 0.055 0.000 1.065 903 I HN -0.043 nan 8.210 nan 0.000 0.418 904 F N 2.545 122.474 119.950 -0.034 0.000 2.051 904 F HA -0.291 4.235 4.527 -0.002 0.000 0.296 904 F C 2.947 178.748 175.800 0.002 0.000 1.122 904 F CA 2.315 60.299 58.000 -0.025 0.000 1.201 904 F CB -0.362 38.630 39.000 -0.013 0.000 0.978 904 F HN 0.142 nan 8.300 nan 0.000 0.472 905 S N 0.431 116.282 115.700 0.252 0.000 2.383 905 S HA -0.316 4.153 4.470 -0.002 0.000 0.229 905 S C 2.195 176.824 174.600 0.047 0.000 1.030 905 S CA 1.509 59.834 58.200 0.209 0.000 1.002 905 S CB -0.954 62.402 63.200 0.260 0.000 0.829 905 S HN 0.604 nan 8.310 nan 0.000 0.467 906 M N 1.647 121.203 119.600 -0.073 0.000 2.117 906 M HA -0.024 4.455 4.480 -0.002 0.000 0.262 906 M C 2.356 178.426 176.300 -0.384 0.000 1.065 906 M CA 1.740 56.910 55.300 -0.217 0.000 1.114 906 M CB -0.997 31.404 32.600 -0.332 0.000 1.361 906 M HN 0.571 nan 8.290 nan 0.000 0.408 907 G N -0.537 108.007 108.800 -0.425 0.000 2.442 907 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.219 907 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.219 907 G C 1.420 176.212 174.900 -0.179 0.000 1.141 907 G CA 1.135 45.987 45.100 -0.413 0.000 0.763 907 G HN 0.531 nan 8.290 nan 0.000 0.554 908 C N -0.223 118.983 119.300 -0.157 0.000 2.440 908 C HA 0.053 4.512 4.460 -0.002 0.000 0.278 908 C C 3.048 178.251 174.990 0.354 0.000 1.295 908 C CA 0.545 59.548 59.018 -0.025 0.000 1.738 908 C CB -0.792 26.892 27.740 -0.094 0.000 1.987 908 C HN 0.292 nan 8.230 nan 0.000 0.492 909 V N 0.438 120.570 119.914 0.365 0.000 2.358 909 V HA -0.185 3.934 4.120 -0.002 0.000 0.246 909 V C 2.220 178.587 176.094 0.455 0.000 1.047 909 V CA 1.888 64.401 62.300 0.355 0.000 1.035 909 V CB -0.779 31.122 31.823 0.131 0.000 0.658 909 V HN 0.353 nan 8.190 nan 0.000 0.452 910 F N -0.364 119.657 119.950 0.119 0.000 2.091 910 F HA -0.215 4.311 4.527 -0.002 0.000 0.299 910 F C 2.369 178.231 175.800 0.103 0.000 1.103 910 F CA 1.688 59.738 58.000 0.084 0.000 1.228 910 F CB -1.182 37.841 39.000 0.038 0.000 0.984 910 F HN 0.213 nan 8.300 nan 0.000 0.477 911 Y N -1.037 119.387 120.300 0.205 0.000 2.242 911 Y HA -0.281 4.268 4.550 -0.002 0.000 0.291 911 Y C 2.565 178.544 175.900 0.132 0.000 1.137 911 Y CA 1.449 59.602 58.100 0.089 0.000 1.181 911 Y CB -0.998 37.455 38.460 -0.011 0.000 0.989 911 Y HN 0.151 nan 8.280 nan 0.000 0.527 912 Y N 0.091 120.480 120.300 0.149 0.000 2.193 912 Y HA -0.304 4.245 4.550 -0.002 0.000 0.285 912 Y C 2.017 177.929 175.900 0.020 0.000 1.166 912 Y CA 2.161 60.343 58.100 0.137 0.000 1.181 912 Y CB -0.401 38.278 38.460 0.365 0.000 0.976 912 Y HN 0.153 nan 8.280 nan 0.000 0.520 913 I N -0.389 120.216 120.570 0.058 0.000 2.193 913 I HA -0.294 3.875 4.170 -0.002 0.000 0.240 913 I C 2.078 178.097 176.117 -0.164 0.000 1.084 913 I CA 1.146 62.413 61.300 -0.053 0.000 1.365 913 I CB -0.366 37.643 38.000 0.015 0.000 1.064 913 I HN 0.176 nan 8.210 nan 0.000 0.410 914 L N 0.338 121.446 121.223 -0.192 0.000 2.362 914 L HA -0.106 4.233 4.340 -0.002 0.000 0.219 914 L C 2.064 178.735 176.870 -0.333 0.000 1.134 914 L CA 1.055 55.751 54.840 -0.240 0.000 0.807 914 L CB -0.480 41.460 42.059 -0.197 0.000 0.927 914 L HN 0.357 nan 8.230 nan 0.000 0.447 915 S N -2.001 113.419 115.700 -0.467 0.000 2.554 915 S HA 0.218 4.687 4.470 -0.002 0.000 0.226 915 S C 1.037 175.448 174.600 -0.314 0.000 0.980 915 S CA 0.268 58.175 58.200 -0.489 0.000 0.939 915 S CB 0.340 63.008 63.200 -0.886 0.000 0.832 915 S HN 0.259 nan 8.310 nan 0.000 0.486 916 K N 0.302 120.527 120.400 -0.290 0.000 3.257 916 K HA 0.014 4.333 4.320 -0.002 0.000 0.270 916 K C 1.455 177.876 176.600 -0.297 0.000 0.984 916 K CA 1.129 57.268 56.287 -0.247 0.000 0.739 916 K CB -2.892 29.526 32.500 -0.137 0.000 1.351 916 K HN 2.172 nan 8.250 nan 0.000 0.463 917 G N -1.664 106.821 108.800 -0.525 0.000 2.255 917 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.196 917 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.196 917 G C 0.185 175.060 174.900 -0.041 0.000 0.998 917 G CA 0.176 44.996 45.100 -0.466 0.000 0.656 917 G HN 0.843 nan 8.290 nan 0.000 0.490 918 K N 0.868 121.252 120.400 -0.027 0.000 2.154 918 K HA 0.414 4.733 4.320 -0.002 0.000 0.264 918 K C -0.518 176.326 176.600 0.406 0.000 1.008 918 K CA -0.517 55.880 56.287 0.184 0.000 0.937 918 K CB 1.008 33.593 32.500 0.141 0.000 1.002 918 K HN 0.375 nan 8.250 nan 0.000 0.469 919 H N 2.391 121.647 119.070 0.310 0.000 2.472 919 H HA 0.174 4.729 4.556 -0.002 0.000 0.338 919 H C -1.909 173.532 175.328 0.188 0.000 1.133 919 H CA -2.005 54.183 56.048 0.232 0.000 1.216 919 H CB 1.962 31.713 29.762 -0.019 0.000 1.497 919 H HN 0.186 nan 8.280 nan 0.000 0.500 920 P HA -0.074 nan 4.420 nan 0.000 0.220 920 P C 0.405 177.565 177.300 -0.233 0.000 1.148 920 P CA 1.158 64.016 63.100 -0.404 0.000 0.803 920 P CB 0.032 31.298 31.700 -0.724 0.000 0.782 921 F N -1.091 119.026 119.950 0.278 0.000 2.639 921 F HA 0.438 4.964 4.527 -0.002 0.000 0.300 921 F C 1.561 177.426 175.800 0.107 0.000 1.109 921 F CA 0.317 58.445 58.000 0.214 0.000 1.335 921 F CB -0.242 38.891 39.000 0.220 0.000 1.014 921 F HN -0.050 nan 8.300 nan 0.000 0.537 922 G N 0.967 109.905 108.800 0.228 0.000 2.685 922 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.387 922 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.387 922 G C -0.870 174.065 174.900 0.058 0.000 1.324 922 G CA -0.722 44.455 45.100 0.129 0.000 0.878 922 G HN 0.433 nan 8.290 nan 0.000 0.527 923 D N -0.200 120.230 120.400 0.051 0.000 2.368 923 D HA 0.501 5.140 4.640 -0.002 0.000 0.240 923 D C 1.680 177.929 176.300 -0.084 0.000 1.169 923 D CA 0.991 54.994 54.000 0.005 0.000 0.906 923 D CB 0.553 41.387 40.800 0.055 0.000 1.187 923 D HN 1.132 nan 8.370 nan 0.000 0.435 924 K N 0.891 121.176 120.400 -0.192 0.000 2.228 924 K HA -0.237 4.082 4.320 -0.002 0.000 0.205 924 K C 1.779 178.233 176.600 -0.243 0.000 1.045 924 K CA 1.911 58.026 56.287 -0.285 0.000 0.931 924 K CB -1.552 30.741 32.500 -0.346 0.000 0.727 924 K HN 0.621 nan 8.250 nan 0.000 0.458 925 Y N 1.278 121.564 120.300 -0.023 0.000 2.153 925 Y HA -0.065 4.484 4.550 -0.002 0.000 0.289 925 Y C 2.896 178.786 175.900 -0.016 0.000 1.127 925 Y CA 1.533 59.624 58.100 -0.014 0.000 1.131 925 Y CB -0.231 38.228 38.460 -0.001 0.000 0.995 925 Y HN 0.379 nan 8.280 nan 0.000 0.505 926 S N 0.110 115.899 115.700 0.148 0.000 2.605 926 S HA 0.097 4.566 4.470 -0.002 0.000 0.217 926 S C 1.741 176.375 174.600 0.056 0.000 0.958 926 S CA -0.216 58.038 58.200 0.091 0.000 0.919 926 S CB -0.120 63.134 63.200 0.090 0.000 0.780 926 S HN 0.368 nan 8.310 nan 0.000 0.507 927 R N 1.759 122.257 120.500 -0.003 0.000 2.055 927 R HA 0.015 4.354 4.340 -0.002 0.000 0.228 927 R C 2.269 178.530 176.300 -0.065 0.000 1.143 927 R CA 1.516 57.576 56.100 -0.066 0.000 0.945 927 R CB -0.397 29.741 30.300 -0.270 0.000 0.841 927 R HN 0.544 nan 8.270 nan 0.000 0.429 928 E N -0.127 120.024 120.200 -0.082 0.000 2.077 928 E HA -0.203 4.146 4.350 -0.002 0.000 0.193 928 E C 1.878 178.455 176.600 -0.038 0.000 0.989 928 E CA 1.543 57.896 56.400 -0.078 0.000 0.800 928 E CB -0.073 29.594 29.700 -0.056 0.000 0.746 928 E HN 0.321 nan 8.360 nan 0.000 0.452 929 S N 0.467 116.168 115.700 0.001 0.000 2.359 929 S HA -0.196 4.273 4.470 -0.002 0.000 0.224 929 S C 1.811 176.441 174.600 0.050 0.000 1.035 929 S CA 1.565 59.778 58.200 0.022 0.000 1.018 929 S CB -0.373 62.846 63.200 0.031 0.000 0.876 929 S HN 0.287 nan 8.310 nan 0.000 0.448 930 N N 1.355 120.113 118.700 0.096 0.000 2.205 930 N HA -0.014 4.725 4.740 -0.002 0.000 0.186 930 N C 1.754 177.434 175.510 0.283 0.000 1.015 930 N CA 1.488 54.665 53.050 0.211 0.000 0.862 930 N CB -0.523 38.153 38.487 0.316 0.000 0.986 930 N HN 0.535 nan 8.380 nan 0.000 0.429 931 I N 0.783 121.382 120.570 0.049 0.000 2.202 931 I HA -0.198 3.971 4.170 -0.002 0.000 0.242 931 I C 1.939 178.065 176.117 0.015 0.000 1.091 931 I CA 0.847 62.025 61.300 -0.203 0.000 1.368 931 I CB -0.193 37.539 38.000 -0.446 0.000 1.058 931 I HN 0.012 nan 8.210 nan 0.000 0.410 932 I N 0.386 120.961 120.570 0.008 0.000 2.361 932 I HA -0.259 3.910 4.170 -0.002 0.000 0.251 932 I C 2.459 178.618 176.117 0.069 0.000 1.133 932 I CA 1.412 62.746 61.300 0.056 0.000 1.413 932 I CB -0.391 37.619 38.000 0.016 0.000 1.073 932 I HN 0.162 nan 8.210 nan 0.000 0.424 933 R N 0.575 121.094 120.500 0.033 0.000 2.246 933 R HA 0.135 4.474 4.340 -0.002 0.000 0.199 933 R C 1.319 177.560 176.300 -0.099 0.000 0.984 933 R CA 0.689 56.770 56.100 -0.032 0.000 1.015 933 R CB 0.126 30.429 30.300 0.005 0.000 0.930 933 R HN 0.461 nan 8.270 nan 0.000 0.475 934 G N 1.723 110.553 108.800 0.052 0.000 2.149 934 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.235 934 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.235 934 G C -0.013 175.016 174.900 0.215 0.000 1.018 934 G CA -0.263 44.936 45.100 0.165 0.000 0.728 934 G HN 0.216 nan 8.290 nan 0.000 0.508 935 I N 0.925 121.633 120.570 0.231 0.000 2.312 935 I HA 0.626 4.795 4.170 -0.002 0.000 0.290 935 I C 0.418 176.540 176.117 0.008 0.000 1.008 935 I CA -1.024 60.296 61.300 0.034 0.000 1.226 935 I CB 0.497 38.502 38.000 0.008 0.000 1.371 935 I HN 0.214 nan 8.210 nan 0.000 0.468 936 F N 3.804 123.579 119.950 -0.293 0.000 2.620 936 F HA 0.819 5.345 4.527 -0.002 0.000 0.320 936 F C -0.585 174.982 175.800 -0.388 0.000 1.069 936 F CA -1.182 56.444 58.000 -0.622 0.000 0.953 936 F CB 1.785 40.063 39.000 -1.202 0.000 1.322 936 F HN 0.241 nan 8.300 nan 0.000 0.479 937 S N 1.682 117.303 115.700 -0.131 0.000 2.571 937 S HA 0.658 5.127 4.470 -0.002 0.000 0.284 937 S C -0.937 173.540 174.600 -0.205 0.000 1.128 937 S CA -0.685 57.439 58.200 -0.128 0.000 0.970 937 S CB 1.053 64.196 63.200 -0.096 0.000 1.039 937 S HN 0.808 nan 8.310 nan 0.000 0.485 938 L N 3.897 125.038 121.223 -0.137 0.000 3.209 938 L HA 0.419 4.758 4.340 -0.002 0.000 0.279 938 L C 0.247 177.184 176.870 0.111 0.000 1.301 938 L CA -0.260 54.450 54.840 -0.217 0.000 1.004 938 L CB 0.381 42.338 42.059 -0.169 0.000 1.402 938 L HN 0.515 nan 8.230 nan 0.000 0.577 939 D N 0.826 121.291 120.400 0.108 0.000 2.277 939 D HA -0.056 4.583 4.640 -0.002 0.000 0.208 939 D C 0.623 176.996 176.300 0.123 0.000 0.962 939 D CA 1.001 55.060 54.000 0.098 0.000 0.865 939 D CB 0.409 41.240 40.800 0.051 0.000 0.939 939 D HN 0.432 nan 8.370 nan 0.000 0.510 940 E N 0.325 120.648 120.200 0.204 0.000 3.012 940 E HA 0.224 4.573 4.350 -0.002 0.000 0.228 940 E C -0.142 176.445 176.600 -0.022 0.000 1.184 940 E CA -0.196 56.260 56.400 0.093 0.000 1.407 940 E CB 0.467 30.220 29.700 0.089 0.000 1.438 940 E HN 0.094 nan 8.360 nan 0.000 0.435 941 M N 1.783 121.367 119.600 -0.027 0.000 2.725 941 M HA 0.101 4.580 4.480 -0.002 0.000 0.322 941 M C 1.543 177.753 176.300 -0.150 0.000 1.393 941 M CA 0.071 55.289 55.300 -0.136 0.000 1.452 941 M CB 0.325 32.882 32.600 -0.072 0.000 1.242 941 M HN 0.266 nan 8.290 nan 0.000 0.487 942 K N 0.439 120.738 120.400 -0.168 0.000 2.025 942 K HA -0.100 4.219 4.320 -0.002 0.000 0.207 942 K C 1.553 178.014 176.600 -0.232 0.000 1.049 942 K CA 1.643 57.835 56.287 -0.158 0.000 0.933 942 K CB -1.045 31.385 32.500 -0.117 0.000 0.714 942 K HN 0.771 nan 8.250 nan 0.000 0.438 943 C N 0.687 119.855 119.300 -0.219 0.000 2.525 943 C HA 0.366 4.825 4.460 -0.002 0.000 0.279 943 C C 0.375 175.180 174.990 -0.309 0.000 1.437 943 C CA -0.373 58.511 59.018 -0.224 0.000 1.704 943 C CB -1.847 25.806 27.740 -0.146 0.000 1.672 943 C HN 0.491 nan 8.230 nan 0.000 0.582 944 L N -0.163 120.850 121.223 -0.351 0.000 2.362 944 L HA 0.392 4.731 4.340 -0.002 0.000 0.275 944 L C 0.785 177.427 176.870 -0.381 0.000 0.998 944 L CA -0.513 54.147 54.840 -0.300 0.000 0.820 944 L CB 1.215 43.174 42.059 -0.167 0.000 1.270 944 L HN 0.246 nan 8.230 nan 0.000 0.415 945 H N -0.470 118.580 119.070 -0.034 0.000 2.615 945 H HA 0.081 4.636 4.556 -0.002 0.000 0.275 945 H C -0.133 175.178 175.328 -0.028 0.000 0.981 945 H CA -0.074 55.957 56.048 -0.029 0.000 1.252 945 H CB 0.769 30.518 29.762 -0.022 0.000 1.447 945 H HN 0.535 nan 8.280 nan 0.000 0.498 946 D N 1.965 122.414 120.400 0.081 0.000 2.363 946 D HA -0.009 4.630 4.640 -0.002 0.000 0.263 946 D C 1.168 177.472 176.300 0.006 0.000 1.258 946 D CA 0.052 54.077 54.000 0.040 0.000 0.907 946 D CB 0.562 41.392 40.800 0.050 0.000 1.107 946 D HN 0.169 nan 8.370 nan 0.000 0.495 947 R N 1.796 122.291 120.500 -0.008 0.000 2.120 947 R HA -0.132 4.207 4.340 -0.002 0.000 0.234 947 R C 2.122 178.411 176.300 -0.019 0.000 1.123 947 R CA 1.332 57.417 56.100 -0.025 0.000 0.975 947 R CB -0.133 30.139 30.300 -0.046 0.000 0.866 947 R HN 0.488 nan 8.270 nan 0.000 0.446 948 S N 0.659 116.355 115.700 -0.007 0.000 2.402 948 S HA -0.089 4.380 4.470 -0.002 0.000 0.229 948 S C 1.936 176.545 174.600 0.016 0.000 1.021 948 S CA 0.685 58.893 58.200 0.014 0.000 0.974 948 S CB -0.137 63.085 63.200 0.035 0.000 0.800 948 S HN 0.072 nan 8.310 nan 0.000 0.484 949 L N 1.550 122.777 121.223 0.006 0.000 2.093 949 L HA 0.189 4.528 4.340 -0.002 0.000 0.208 949 L C 2.371 179.216 176.870 -0.042 0.000 1.085 949 L CA 1.176 56.000 54.840 -0.026 0.000 0.755 949 L CB -0.808 41.231 42.059 -0.033 0.000 0.904 949 L HN 0.379 nan 8.230 nan 0.000 0.435 950 I N -1.017 119.535 120.570 -0.029 0.000 2.226 950 I HA -0.311 3.858 4.170 -0.002 0.000 0.245 950 I C 2.560 178.682 176.117 0.009 0.000 1.100 950 I CA 1.178 62.468 61.300 -0.018 0.000 1.374 950 I CB -0.563 37.427 38.000 -0.017 0.000 1.057 950 I HN 0.221 nan 8.210 nan 0.000 0.413 951 A N 0.611 123.442 122.820 0.019 0.000 1.902 951 A HA -0.234 4.085 4.320 -0.002 0.000 0.217 951 A C 2.190 179.817 177.584 0.071 0.000 1.181 951 A CA 1.843 53.916 52.037 0.059 0.000 0.623 951 A CB -0.568 18.466 19.000 0.057 0.000 0.818 951 A HN 0.456 nan 8.150 nan 0.000 0.443 952 E N -0.388 119.829 120.200 0.028 0.000 2.107 952 E HA 0.001 4.350 4.350 -0.002 0.000 0.191 952 E C 2.242 178.850 176.600 0.013 0.000 0.982 952 E CA 0.882 57.296 56.400 0.025 0.000 0.809 952 E CB -0.245 29.414 29.700 -0.068 0.000 0.756 952 E HN 0.611 nan 8.360 nan 0.000 0.459 953 A N 0.676 123.464 122.820 -0.055 0.000 1.968 953 A HA -0.121 4.198 4.320 -0.002 0.000 0.217 953 A C 2.293 179.854 177.584 -0.038 0.000 1.169 953 A CA 1.509 53.490 52.037 -0.093 0.000 0.638 953 A CB -0.667 18.282 19.000 -0.086 0.000 0.812 953 A HN 0.156 nan 8.150 nan 0.000 0.446 954 T N -0.094 114.469 114.554 0.014 0.000 2.746 954 T HA -0.156 4.193 4.350 -0.002 0.000 0.267 954 T C 1.660 176.376 174.700 0.027 0.000 1.039 954 T CA 1.739 63.862 62.100 0.038 0.000 1.142 954 T CB -0.401 68.512 68.868 0.074 0.000 0.866 954 T HN 0.710 nan 8.240 nan 0.000 0.444 955 D N 0.566 120.997 120.400 0.051 0.000 2.097 955 D HA -0.096 4.543 4.640 -0.002 0.000 0.195 955 D C 2.004 178.301 176.300 -0.004 0.000 0.989 955 D CA 0.709 54.756 54.000 0.078 0.000 0.827 955 D CB -0.268 40.636 40.800 0.174 0.000 0.966 955 D HN 0.173 nan 8.370 nan 0.000 0.456 956 L N 0.194 121.293 121.223 -0.206 0.000 2.005 956 L HA 0.006 4.345 4.340 -0.002 0.000 0.207 956 L C 2.139 178.885 176.870 -0.207 0.000 1.072 956 L CA 1.517 56.090 54.840 -0.444 0.000 0.744 956 L CB -0.557 40.990 42.059 -0.853 0.000 0.895 956 L HN 0.209 nan 8.230 nan 0.000 0.433 957 I N -0.538 119.943 120.570 -0.147 0.000 2.202 957 I HA -0.281 3.888 4.170 -0.002 0.000 0.242 957 I C 2.526 178.486 176.117 -0.263 0.000 1.091 957 I CA 1.452 62.654 61.300 -0.163 0.000 1.368 957 I CB -0.467 37.480 38.000 -0.089 0.000 1.058 957 I HN 0.454 nan 8.210 nan 0.000 0.410 958 S N -0.010 115.563 115.700 -0.212 0.000 2.442 958 S HA -0.219 4.250 4.470 -0.002 0.000 0.236 958 S C 1.844 176.385 174.600 -0.098 0.000 1.007 958 S CA 0.956 59.022 58.200 -0.223 0.000 0.965 958 S CB -0.395 62.855 63.200 0.083 0.000 0.773 958 S HN 0.515 nan 8.310 nan 0.000 0.504 959 Q N 0.263 120.025 119.800 -0.064 0.000 2.096 959 Q HA 0.170 4.509 4.340 -0.002 0.000 0.197 959 Q C 2.249 178.228 176.000 -0.034 0.000 0.964 959 Q CA 1.216 57.013 55.803 -0.010 0.000 0.838 959 Q CB -0.230 28.518 28.738 0.017 0.000 0.906 959 Q HN 0.618 nan 8.270 nan 0.000 0.444 960 M N 0.523 120.055 119.600 -0.112 0.000 2.175 960 M HA -0.093 4.386 4.480 -0.002 0.000 0.264 960 M C 1.882 178.116 176.300 -0.110 0.000 1.063 960 M CA 1.239 56.462 55.300 -0.129 0.000 1.119 960 M CB -0.136 32.315 32.600 -0.248 0.000 1.377 960 M HN 0.240 nan 8.290 nan 0.000 0.415 961 I N -2.389 118.042 120.570 -0.232 0.000 3.812 961 I HA 0.192 4.361 4.170 -0.002 0.000 0.319 961 I C 0.174 176.405 176.117 0.191 0.000 1.353 961 I CA -0.522 60.628 61.300 -0.250 0.000 1.170 961 I CB -0.522 37.114 38.000 -0.607 0.000 1.057 961 I HN -0.043 nan 8.210 nan 0.000 0.411 962 D N 2.009 122.519 120.400 0.184 0.000 2.443 962 D HA -0.136 4.503 4.640 -0.002 0.000 0.239 962 D C 1.014 177.521 176.300 0.344 0.000 1.136 962 D CA 0.458 54.616 54.000 0.264 0.000 0.879 962 D CB 0.619 41.520 40.800 0.169 0.000 1.195 962 D HN 0.371 nan 8.370 nan 0.000 0.443 963 H N 2.481 121.699 119.070 0.247 0.000 2.457 963 H HA -0.124 4.431 4.556 -0.002 0.000 0.294 963 H C -0.218 175.147 175.328 0.062 0.000 1.064 963 H CA 0.643 56.784 56.048 0.155 0.000 1.330 963 H CB 0.554 30.409 29.762 0.154 0.000 1.395 963 H HN 0.357 nan 8.280 nan 0.000 0.541 964 D N 0.474 120.922 120.400 0.081 0.000 2.347 964 D HA 0.094 4.733 4.640 -0.002 0.000 0.235 964 D C -1.782 174.516 176.300 -0.003 0.000 1.149 964 D CA -2.483 51.516 54.000 -0.001 0.000 0.850 964 D CB 1.548 42.380 40.800 0.053 0.000 1.061 964 D HN 0.084 nan 8.370 nan 0.000 0.487 965 P HA -0.117 nan 4.420 nan 0.000 0.217 965 P C 1.302 178.599 177.300 -0.005 0.000 1.148 965 P CA 0.927 64.004 63.100 -0.037 0.000 0.828 965 P CB 0.229 31.878 31.700 -0.086 0.000 0.783 966 L N -1.219 119.999 121.223 -0.007 0.000 2.395 966 L HA -0.017 4.322 4.340 -0.002 0.000 0.218 966 L C 2.071 178.956 176.870 0.026 0.000 1.130 966 L CA 1.097 55.940 54.840 0.005 0.000 0.826 966 L CB -0.545 41.511 42.059 -0.004 0.000 0.941 966 L HN -0.102 nan 8.230 nan 0.000 0.451 967 K N 0.152 120.575 120.400 0.038 0.000 2.418 967 K HA 0.072 4.391 4.320 -0.002 0.000 0.195 967 K C 0.347 176.984 176.600 0.062 0.000 1.035 967 K CA 0.068 56.388 56.287 0.054 0.000 1.003 967 K CB 0.209 32.749 32.500 0.067 0.000 0.793 967 K HN 0.272 nan 8.250 nan 0.000 0.494 968 R N 2.267 122.803 120.500 0.060 0.000 2.438 968 R HA 0.111 4.450 4.340 -0.002 0.000 0.287 968 R C -2.275 174.061 176.300 0.061 0.000 1.077 968 R CA -1.559 54.577 56.100 0.061 0.000 1.034 968 R CB 0.146 30.488 30.300 0.070 0.000 0.993 968 R HN 0.015 nan 8.270 nan 0.000 0.459 969 P HA -0.014 nan 4.420 nan 0.000 0.272 969 P C -0.271 177.078 177.300 0.082 0.000 1.230 969 P CA -0.312 62.839 63.100 0.084 0.000 0.788 969 P CB 0.641 32.399 31.700 0.096 0.000 0.949 970 T N -2.390 112.224 114.554 0.099 0.000 2.868 970 T HA 0.363 4.712 4.350 -0.002 0.000 0.292 970 T C 1.530 176.293 174.700 0.105 0.000 1.028 970 T CA -0.062 62.105 62.100 0.111 0.000 1.059 970 T CB 0.522 69.456 68.868 0.109 0.000 0.991 970 T HN 0.408 nan 8.240 nan 0.000 0.531 971 A N 1.601 124.484 122.820 0.106 0.000 1.986 971 A HA -0.088 4.231 4.320 -0.002 0.000 0.220 971 A C 2.237 179.850 177.584 0.049 0.000 1.171 971 A CA 1.959 54.009 52.037 0.022 0.000 0.640 971 A CB -0.952 17.978 19.000 -0.116 0.000 0.811 971 A HN 0.835 nan 8.150 nan 0.000 0.451 972 M N 0.019 119.668 119.600 0.082 0.000 2.132 972 M HA -0.030 4.449 4.480 -0.002 0.000 0.263 972 M C 2.343 178.727 176.300 0.140 0.000 1.065 972 M CA 2.382 57.741 55.300 0.098 0.000 1.122 972 M CB -0.582 32.079 32.600 0.102 0.000 1.365 972 M HN 0.414 nan 8.290 nan 0.000 0.411 973 K N -0.954 119.541 120.400 0.159 0.000 2.147 973 K HA -0.000 4.319 4.320 -0.002 0.000 0.205 973 K C 1.933 178.673 176.600 0.234 0.000 1.049 973 K CA 1.819 58.230 56.287 0.207 0.000 0.936 973 K CB -1.772 30.847 32.500 0.198 0.000 0.722 973 K HN 0.353 nan 8.250 nan 0.000 0.446 974 V N 1.235 121.266 119.914 0.195 0.000 2.295 974 V HA -0.230 3.889 4.120 -0.002 0.000 0.246 974 V C 2.533 178.842 176.094 0.357 0.000 1.049 974 V CA 1.862 64.310 62.300 0.246 0.000 1.024 974 V CB -0.382 31.536 31.823 0.158 0.000 0.648 974 V HN 0.538 nan 8.190 nan 0.000 0.447 975 L N -0.609 120.735 121.223 0.203 0.000 2.191 975 L HA -0.110 4.229 4.340 -0.002 0.000 0.212 975 L C 2.345 179.376 176.870 0.268 0.000 1.103 975 L CA 1.384 56.286 54.840 0.103 0.000 0.769 975 L CB -0.416 41.648 42.059 0.009 0.000 0.908 975 L HN 0.224 nan 8.230 nan 0.000 0.438 976 R N -1.655 119.028 120.500 0.305 0.000 2.359 976 R HA 0.065 4.404 4.340 -0.002 0.000 0.231 976 R C 0.424 176.947 176.300 0.372 0.000 0.913 976 R CA -0.179 56.136 56.100 0.358 0.000 1.075 976 R CB -0.129 30.346 30.300 0.291 0.000 1.087 976 R HN 0.288 nan 8.270 nan 0.000 0.515 977 H N 2.661 121.855 119.070 0.206 0.000 2.732 977 H HA 0.061 4.616 4.556 -0.002 0.000 0.351 977 H C -1.518 173.507 175.328 -0.505 0.000 1.090 977 H CA -1.558 54.419 56.048 -0.119 0.000 1.431 977 H CB 1.648 31.383 29.762 -0.045 0.000 1.447 977 H HN -0.120 nan 8.280 nan 0.000 0.582 978 P HA -0.193 nan 4.420 nan 0.000 0.220 978 P C 1.769 178.530 177.300 -0.899 0.000 1.144 978 P CA 0.538 62.391 63.100 -2.078 0.000 0.800 978 P CB 0.215 30.581 31.700 -2.223 0.000 0.772 979 L N -0.686 120.263 121.223 -0.456 0.000 2.043 979 L HA -0.140 4.199 4.340 -0.002 0.000 0.212 979 L C 2.012 178.659 176.870 -0.371 0.000 1.075 979 L CA 2.061 56.666 54.840 -0.392 0.000 0.752 979 L CB -1.289 40.447 42.059 -0.538 0.000 0.891 979 L HN -0.194 nan 8.230 nan 0.000 0.432 980 F N -2.148 117.810 119.950 0.014 0.000 2.789 980 F HA 0.062 4.588 4.527 -0.002 0.000 0.300 980 F C 0.539 176.463 175.800 0.207 0.000 1.132 980 F CA -0.817 57.237 58.000 0.090 0.000 1.404 980 F CB -0.737 38.327 39.000 0.106 0.000 1.114 980 F HN 0.006 nan 8.300 nan 0.000 0.584 981 W N 3.635 124.965 121.300 0.050 0.000 2.193 981 W HA 0.207 4.866 4.660 -0.002 0.000 0.338 981 W C -1.767 174.740 176.519 -0.021 0.000 1.310 981 W CA -2.805 54.535 57.345 -0.008 0.000 1.243 981 W CB -0.770 28.640 29.460 -0.085 0.000 1.165 981 W HN -0.147 nan 8.180 nan 0.000 0.566 982 P HA 0.069 nan 4.420 nan 0.000 0.272 982 P C 0.453 177.767 177.300 0.023 0.000 1.230 982 P CA -0.032 63.113 63.100 0.076 0.000 0.788 982 P CB 1.074 32.789 31.700 0.025 0.000 0.949 983 K N 0.613 120.991 120.400 -0.036 0.000 2.097 983 K HA -0.113 4.206 4.320 -0.002 0.000 0.206 983 K C 2.212 178.665 176.600 -0.244 0.000 1.049 983 K CA 2.020 58.176 56.287 -0.218 0.000 0.933 983 K CB -0.412 32.052 32.500 -0.061 0.000 0.717 983 K HN 0.555 nan 8.250 nan 0.000 0.442 984 S N 1.456 117.108 115.700 -0.081 0.000 2.370 984 S HA -0.224 4.245 4.470 -0.002 0.000 0.226 984 S C 2.021 176.601 174.600 -0.032 0.000 1.033 984 S CA 1.368 59.541 58.200 -0.046 0.000 1.011 984 S CB -0.195 62.994 63.200 -0.020 0.000 0.852 984 S HN 0.257 nan 8.310 nan 0.000 0.457 985 K N 1.412 121.796 120.400 -0.025 0.000 2.057 985 K HA -0.063 4.256 4.320 -0.002 0.000 0.206 985 K C 2.229 178.929 176.600 0.166 0.000 1.050 985 K CA 1.260 57.560 56.287 0.022 0.000 0.935 985 K CB -0.152 32.233 32.500 -0.191 0.000 0.715 985 K HN 0.377 nan 8.250 nan 0.000 0.439 986 K N 0.508 120.992 120.400 0.139 0.000 2.032 986 K HA -0.177 4.142 4.320 -0.002 0.000 0.209 986 K C 2.135 178.813 176.600 0.131 0.000 1.048 986 K CA 1.387 57.787 56.287 0.189 0.000 0.927 986 K CB -0.232 32.151 32.500 -0.196 0.000 0.712 986 K HN 0.096 nan 8.250 nan 0.000 0.441 987 L N 1.673 122.849 121.223 -0.079 0.000 2.017 987 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 987 L C 2.215 179.092 176.870 0.012 0.000 1.073 987 L CA 1.865 56.761 54.840 0.093 0.000 0.745 987 L CB -0.389 41.733 42.059 0.105 0.000 0.894 987 L HN 0.064 nan 8.230 nan 0.000 0.432 988 E N -0.913 119.293 120.200 0.009 0.000 2.153 988 E HA -0.276 4.073 4.350 -0.002 0.000 0.194 988 E C 1.984 178.539 176.600 -0.075 0.000 0.988 988 E CA 1.353 57.752 56.400 -0.003 0.000 0.811 988 E CB -0.519 29.265 29.700 0.141 0.000 0.746 988 E HN 0.531 nan 8.360 nan 0.000 0.466 989 F N 0.477 120.274 119.950 -0.255 0.000 2.075 989 F HA -0.117 4.409 4.527 -0.002 0.000 0.297 989 F C 1.813 177.444 175.800 -0.282 0.000 1.113 989 F CA 1.456 59.108 58.000 -0.581 0.000 1.218 989 F CB -0.330 38.554 39.000 -0.193 0.000 0.984 989 F HN 0.027 nan 8.300 nan 0.000 0.472 990 L N -0.271 120.893 121.223 -0.098 0.000 2.083 990 L HA -0.241 4.098 4.340 -0.002 0.000 0.209 990 L C 2.468 179.199 176.870 -0.232 0.000 1.083 990 L CA 1.115 55.864 54.840 -0.152 0.000 0.752 990 L CB -0.789 41.298 42.059 0.048 0.000 0.899 990 L HN 0.246 nan 8.230 nan 0.000 0.433 991 L N -0.640 120.455 121.223 -0.213 0.000 2.056 991 L HA -0.176 4.163 4.340 -0.002 0.000 0.207 991 L C 2.748 179.490 176.870 -0.213 0.000 1.078 991 L CA 1.034 55.749 54.840 -0.209 0.000 0.749 991 L CB -0.509 41.389 42.059 -0.268 0.000 0.901 991 L HN 0.178 nan 8.230 nan 0.000 0.433 992 K N -0.069 120.168 120.400 -0.272 0.000 2.057 992 K HA -0.088 4.231 4.320 -0.002 0.000 0.207 992 K C 2.128 178.549 176.600 -0.299 0.000 1.049 992 K CA 1.042 57.176 56.287 -0.255 0.000 0.931 992 K CB -0.575 31.750 32.500 -0.291 0.000 0.714 992 K HN 0.158 nan 8.250 nan 0.000 0.440 993 V N 1.139 120.788 119.914 -0.441 0.000 2.295 993 V HA -0.210 3.909 4.120 -0.002 0.000 0.246 993 V C 2.572 178.472 176.094 -0.324 0.000 1.049 993 V CA 1.975 64.031 62.300 -0.407 0.000 1.024 993 V CB -0.504 31.021 31.823 -0.497 0.000 0.648 993 V HN 0.343 nan 8.190 nan 0.000 0.447 994 S N -0.558 114.972 115.700 -0.282 0.000 2.382 994 S HA -0.227 4.242 4.470 -0.002 0.000 0.228 994 S C 1.747 176.233 174.600 -0.191 0.000 1.027 994 S CA 1.695 59.757 58.200 -0.231 0.000 0.991 994 S CB -0.429 62.666 63.200 -0.176 0.000 0.823 994 S HN 0.639 nan 8.310 nan 0.000 0.469 995 D N 0.617 120.915 120.400 -0.170 0.000 2.144 995 D HA -0.055 4.584 4.640 -0.002 0.000 0.200 995 D C 2.136 178.357 176.300 -0.131 0.000 0.978 995 D CA 0.771 54.690 54.000 -0.134 0.000 0.833 995 D CB -0.276 40.461 40.800 -0.105 0.000 0.961 995 D HN 0.284 nan 8.370 nan 0.000 0.470 996 R N 0.761 121.168 120.500 -0.154 0.000 2.115 996 R HA 0.036 4.375 4.340 -0.002 0.000 0.230 996 R C 2.043 178.253 176.300 -0.151 0.000 1.111 996 R CA 0.809 56.828 56.100 -0.134 0.000 0.976 996 R CB -0.535 29.684 30.300 -0.136 0.000 0.870 996 R HN 0.172 nan 8.270 nan 0.000 0.445 997 L N 0.305 121.399 121.223 -0.216 0.000 2.418 997 L HA 0.077 4.416 4.340 -0.002 0.000 0.218 997 L C 1.746 178.520 176.870 -0.159 0.000 1.125 997 L CA 0.378 55.075 54.840 -0.238 0.000 0.835 997 L CB -0.326 41.495 42.059 -0.396 0.000 0.953 997 L HN 0.153 nan 8.230 nan 0.000 0.454 998 E N 0.697 120.817 120.200 -0.134 0.000 2.268 998 E HA -0.138 4.211 4.350 -0.002 0.000 0.195 998 E C 2.159 178.714 176.600 -0.075 0.000 0.995 998 E CA 1.083 57.423 56.400 -0.099 0.000 0.836 998 E CB 0.045 29.689 29.700 -0.094 0.000 0.763 998 E HN 0.528 nan 8.360 nan 0.000 0.491 999 I N 1.039 121.566 120.570 -0.072 0.000 2.353 999 I HA -0.138 4.031 4.170 -0.002 0.000 0.248 999 I C 0.947 177.038 176.117 -0.044 0.000 1.119 999 I CA 0.500 61.770 61.300 -0.051 0.000 1.417 999 I CB -0.098 37.876 38.000 -0.044 0.000 1.078 999 I HN -0.161 nan 8.210 nan 0.000 0.421 1000 E N 2.228 122.396 120.200 -0.052 0.000 2.467 1000 E HA -0.109 4.240 4.350 -0.002 0.000 0.264 1000 E C 0.074 176.655 176.600 -0.031 0.000 1.020 1000 E CA 0.149 56.526 56.400 -0.039 0.000 0.945 1000 E CB -0.050 29.621 29.700 -0.048 0.000 0.942 1000 E HN 0.113 nan 8.360 nan 0.000 0.449 1001 N N 1.374 120.063 118.700 -0.019 0.000 2.452 1001 N HA -0.037 4.702 4.740 -0.002 0.000 0.266 1001 N C 0.807 176.308 175.510 -0.014 0.000 1.209 1001 N CA 0.541 53.583 53.050 -0.014 0.000 0.929 1001 N CB 0.660 39.143 38.487 -0.007 0.000 1.063 1001 N HN 0.505 nan 8.380 nan 0.000 0.472 1002 R N 3.292 123.784 120.500 -0.014 0.000 2.087 1002 R HA -0.069 4.270 4.340 -0.002 0.000 0.216 1002 R C 1.587 177.885 176.300 -0.004 0.000 1.114 1002 R CA 1.572 57.665 56.100 -0.011 0.000 1.002 1002 R CB -1.381 28.913 30.300 -0.008 0.000 0.903 1002 R HN 0.806 nan 8.270 nan 0.000 0.445 1003 D N 1.552 121.952 120.400 0.000 0.000 2.120 1003 D HA -0.084 4.555 4.640 -0.002 0.000 0.191 1003 D C -1.375 174.926 176.300 0.002 0.000 0.994 1003 D CA 1.130 55.133 54.000 0.005 0.000 0.838 1003 D CB -1.817 38.986 40.800 0.005 0.000 0.976 1003 D HN 0.416 nan 8.370 nan 0.000 0.447 1004 P HA 0.365 nan 4.420 nan 0.000 0.298 1004 P C -2.634 174.664 177.300 -0.003 0.000 1.365 1004 P CA -1.735 61.364 63.100 -0.001 0.000 0.835 1004 P CB 1.267 32.967 31.700 0.001 0.000 0.948 1005 P HA -0.051 nan 4.420 nan 0.000 0.264 1005 P C 0.336 177.638 177.300 0.005 0.000 1.183 1005 P CA 0.347 63.444 63.100 -0.005 0.000 0.763 1005 P CB 0.442 32.136 31.700 -0.009 0.000 0.807 1006 S N 2.211 117.915 115.700 0.007 0.000 2.596 1006 S HA 0.255 4.724 4.470 -0.002 0.000 0.260 1006 S C 1.686 176.302 174.600 0.026 0.000 1.336 1006 S CA 0.007 58.215 58.200 0.013 0.000 0.993 1006 S CB 0.290 63.496 63.200 0.010 0.000 0.923 1006 S HN 0.522 nan 8.310 nan 0.000 0.567 1007 A N 0.833 123.669 122.820 0.027 0.000 1.948 1007 A HA -0.092 4.228 4.320 -0.002 0.000 0.220 1007 A C 2.107 179.723 177.584 0.054 0.000 1.177 1007 A CA 1.804 53.860 52.037 0.032 0.000 0.636 1007 A CB -1.069 17.945 19.000 0.025 0.000 0.815 1007 A HN 0.883 nan 8.150 nan 0.000 0.449 1008 L N -0.651 120.615 121.223 0.072 0.000 2.044 1008 L HA -0.032 4.307 4.340 -0.002 0.000 0.205 1008 L C 2.382 179.387 176.870 0.224 0.000 1.075 1008 L CA 1.424 56.346 54.840 0.137 0.000 0.747 1008 L CB -0.291 41.840 42.059 0.121 0.000 0.903 1008 L HN 0.408 nan 8.230 nan 0.000 0.435 1009 L N -1.478 119.823 121.223 0.131 0.000 2.131 1009 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 1009 L C 2.466 179.425 176.870 0.149 0.000 1.092 1009 L CA 1.329 56.242 54.840 0.122 0.000 0.759 1009 L CB -0.348 41.726 42.059 0.025 0.000 0.903 1009 L HN 0.349 nan 8.230 nan 0.000 0.435 1010 M N -0.995 118.663 119.600 0.097 0.000 2.229 1010 M HA -0.156 4.323 4.480 -0.002 0.000 0.264 1010 M C 2.138 178.478 176.300 0.067 0.000 1.063 1010 M CA 1.311 56.652 55.300 0.068 0.000 1.114 1010 M CB -0.154 32.468 32.600 0.037 0.000 1.387 1010 M HN 0.042 nan 8.290 nan 0.000 0.420 1011 K N -0.033 120.410 120.400 0.071 0.000 2.097 1011 K HA -0.071 4.248 4.320 -0.002 0.000 0.206 1011 K C 1.683 178.233 176.600 -0.084 0.000 1.049 1011 K CA 1.510 57.782 56.287 -0.024 0.000 0.933 1011 K CB -0.392 32.066 32.500 -0.070 0.000 0.717 1011 K HN 0.317 nan 8.250 nan 0.000 0.442 1012 F N 1.421 121.368 119.950 -0.006 0.000 2.367 1012 F HA -0.099 4.427 4.527 -0.002 0.000 0.298 1012 F C 2.691 178.498 175.800 0.012 0.000 1.094 1012 F CA 1.411 59.411 58.000 -0.001 0.000 1.409 1012 F CB -0.660 38.331 39.000 -0.015 0.000 1.064 1012 F HN 0.217 nan 8.300 nan 0.000 0.528 1013 D N -0.077 120.428 120.400 0.175 0.000 2.219 1013 D HA 0.031 4.670 4.640 -0.002 0.000 0.205 1013 D C 2.169 178.518 176.300 0.082 0.000 0.970 1013 D CA 1.040 55.107 54.000 0.111 0.000 0.851 1013 D CB -0.616 40.227 40.800 0.072 0.000 0.943 1013 D HN 0.316 nan 8.370 nan 0.000 0.488 1014 A N 0.300 123.152 122.820 0.052 0.000 2.014 1014 A HA 0.385 4.704 4.320 -0.002 0.000 0.218 1014 A C 2.623 180.234 177.584 0.044 0.000 1.163 1014 A CA 1.710 53.766 52.037 0.032 0.000 0.652 1014 A CB -0.502 18.496 19.000 -0.004 0.000 0.808 1014 A HN 0.582 nan 8.150 nan 0.000 0.449 1015 G N -1.058 107.767 108.800 0.041 0.000 2.920 1015 G HA2 0.150 4.109 3.960 -0.002 0.000 0.208 1015 G HA3 0.150 4.109 3.960 -0.002 0.000 0.208 1015 G C 1.312 176.309 174.900 0.163 0.000 1.159 1015 G CA 0.807 45.956 45.100 0.083 0.000 0.784 1015 G HN 0.431 nan 8.290 nan 0.000 0.535 1016 S N 0.690 116.474 115.700 0.139 0.000 2.383 1016 S HA -0.086 4.383 4.470 -0.002 0.000 0.227 1016 S C 1.924 176.619 174.600 0.158 0.000 1.026 1016 S CA 0.889 59.177 58.200 0.146 0.000 0.981 1016 S CB -0.091 63.194 63.200 0.142 0.000 0.818 1016 S HN 0.337 nan 8.310 nan 0.000 0.472 1017 D N 0.567 121.059 120.400 0.153 0.000 2.144 1017 D HA -0.068 4.571 4.640 -0.002 0.000 0.199 1017 D C 1.558 177.963 176.300 0.176 0.000 0.984 1017 D CA 0.844 54.933 54.000 0.148 0.000 0.834 1017 D CB -0.207 40.669 40.800 0.128 0.000 0.955 1017 D HN 0.392 nan 8.370 nan 0.000 0.465 1018 F N 0.874 120.858 119.950 0.058 0.000 2.206 1018 F HA -0.125 4.401 4.527 -0.002 0.000 0.298 1018 F C 2.023 177.870 175.800 0.077 0.000 1.090 1018 F CA 0.873 58.906 58.000 0.055 0.000 1.323 1018 F CB 0.028 39.051 39.000 0.038 0.000 1.028 1018 F HN -0.230 nan 8.300 nan 0.000 0.492 1019 V N 0.456 120.408 119.914 0.063 0.000 2.685 1019 V HA 0.015 4.134 4.120 -0.002 0.000 0.244 1019 V C 0.762 176.920 176.094 0.106 0.000 1.054 1019 V CA 0.902 63.206 62.300 0.007 0.000 1.076 1019 V CB -0.090 31.784 31.823 0.085 0.000 0.725 1019 V HN 0.101 nan 8.190 nan 0.000 0.467 1020 I N 1.067 121.723 120.570 0.143 0.000 2.621 1020 I HA 0.263 4.432 4.170 -0.002 0.000 0.276 1020 I C -2.033 174.180 176.117 0.160 0.000 1.118 1020 I CA -1.443 59.996 61.300 0.233 0.000 1.159 1020 I CB 1.564 39.739 38.000 0.292 0.000 1.357 1020 I HN 0.103 nan 8.210 nan 0.000 0.513 1021 P HA -0.088 nan 4.420 nan 0.000 0.225 1021 P C 1.487 178.827 177.300 0.067 0.000 1.156 1021 P CA 0.906 64.043 63.100 0.062 0.000 0.787 1021 P CB 0.199 31.907 31.700 0.012 0.000 0.802 1022 S N -1.636 114.112 115.700 0.079 0.000 2.489 1022 S HA 0.174 4.643 4.470 -0.002 0.000 0.228 1022 S C 1.878 176.529 174.600 0.086 0.000 0.995 1022 S CA 0.739 58.979 58.200 0.065 0.000 0.934 1022 S CB -1.387 61.844 63.200 0.051 0.000 0.771 1022 S HN 0.284 nan 8.310 nan 0.000 0.522 1023 G N 0.821 109.697 108.800 0.127 0.000 2.205 1023 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.261 1023 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.261 1023 G C -0.215 174.771 174.900 0.144 0.000 0.980 1023 G CA 0.301 45.481 45.100 0.133 0.000 0.632 1023 G HN 0.742 nan 8.290 nan 0.000 0.533 1024 D N -0.206 120.280 120.400 0.143 0.000 2.386 1024 D HA 0.407 5.046 4.640 -0.002 0.000 0.247 1024 D C 1.324 177.721 176.300 0.162 0.000 1.336 1024 D CA -0.489 53.559 54.000 0.081 0.000 0.976 1024 D CB -0.311 40.496 40.800 0.012 0.000 1.257 1024 D HN 0.289 nan 8.370 nan 0.000 0.570 1025 W N 2.705 124.144 121.300 0.232 0.000 2.800 1025 W HA 0.013 4.672 4.660 -0.002 0.000 0.249 1025 W C 0.476 177.234 176.519 0.398 0.000 1.294 1025 W CA 0.280 57.853 57.345 0.380 0.000 1.402 1025 W CB -1.169 28.521 29.460 0.383 0.000 1.126 1025 W HN 0.188 nan 8.180 nan 0.000 0.652 1026 T N 2.764 117.245 114.554 -0.122 0.000 2.699 1026 T HA -0.238 4.111 4.350 -0.002 0.000 0.268 1026 T C 2.136 176.902 174.700 0.109 0.000 1.036 1026 T CA 2.562 64.622 62.100 -0.068 0.000 1.147 1026 T CB -0.697 68.032 68.868 -0.232 0.000 0.862 1026 T HN 0.035 nan 8.240 nan 0.000 0.446 1027 V N 1.723 121.663 119.914 0.043 0.000 2.317 1027 V HA -0.225 3.894 4.120 -0.002 0.000 0.251 1027 V C 2.463 178.510 176.094 -0.077 0.000 1.065 1027 V CA 1.579 63.873 62.300 -0.010 0.000 1.049 1027 V CB -0.490 31.318 31.823 -0.026 0.000 0.651 1027 V HN 0.432 nan 8.190 nan 0.000 0.450 1028 K N -1.037 119.272 120.400 -0.151 0.000 2.442 1028 K HA 0.040 4.359 4.320 -0.002 0.000 0.198 1028 K C 0.353 176.531 176.600 -0.702 0.000 1.042 1028 K CA 0.588 56.569 56.287 -0.510 0.000 0.958 1028 K CB -0.191 31.810 32.500 -0.831 0.000 0.766 1028 K HN 0.441 nan 8.250 nan 0.000 0.474 1029 F N 0.551 120.424 119.950 -0.129 0.000 2.557 1029 F HA 0.250 4.776 4.527 -0.002 0.000 0.336 1029 F C 1.177 176.934 175.800 -0.072 0.000 1.058 1029 F CA -0.845 57.024 58.000 -0.218 0.000 0.988 1029 F CB 0.385 39.143 39.000 -0.403 0.000 1.275 1029 F HN -0.084 nan 8.300 nan 0.000 0.488 1030 D N 0.009 120.538 120.400 0.214 0.000 2.363 1030 D HA 0.422 5.061 4.640 -0.002 0.000 0.240 1030 D C 1.014 177.436 176.300 0.203 0.000 1.236 1030 D CA 0.280 54.387 54.000 0.179 0.000 0.927 1030 D CB 0.275 41.190 40.800 0.193 0.000 1.150 1030 D HN 0.739 nan 8.370 nan 0.000 0.458 1031 K N -0.907 119.570 120.400 0.129 0.000 2.155 1031 K HA -0.013 4.306 4.320 -0.002 0.000 0.203 1031 K C 2.392 179.057 176.600 0.108 0.000 1.052 1031 K CA 2.217 58.564 56.287 0.101 0.000 0.948 1031 K CB -1.142 31.392 32.500 0.058 0.000 0.728 1031 K HN 0.773 nan 8.250 nan 0.000 0.448 1032 T N -2.519 112.106 114.554 0.119 0.000 3.043 1032 T HA 0.048 4.397 4.350 -0.002 0.000 0.263 1032 T C 1.810 176.575 174.700 0.109 0.000 1.094 1032 T CA 0.913 63.066 62.100 0.089 0.000 1.127 1032 T CB -0.391 68.517 68.868 0.068 0.000 0.905 1032 T HN 0.380 nan 8.240 nan 0.000 0.490 1033 F N 2.627 122.601 119.950 0.040 0.000 2.134 1033 F HA 0.025 4.551 4.527 -0.002 0.000 0.299 1033 F C 2.885 178.672 175.800 -0.022 0.000 1.097 1033 F CA 2.062 60.076 58.000 0.023 0.000 1.264 1033 F CB -0.382 38.675 39.000 0.096 0.000 1.001 1033 F HN 0.230 nan 8.300 nan 0.000 0.479 1034 M N 0.148 119.861 119.600 0.189 0.000 2.236 1034 M HA 0.025 4.504 4.480 -0.002 0.000 0.266 1034 M C 1.936 178.204 176.300 -0.053 0.000 1.070 1034 M CA 2.386 57.717 55.300 0.052 0.000 1.137 1034 M CB -2.377 30.290 32.600 0.112 0.000 1.378 1034 M HN 0.430 nan 8.290 nan 0.000 0.426 1035 D N 1.853 122.240 120.400 -0.021 0.000 2.092 1035 D HA -0.236 4.403 4.640 -0.002 0.000 0.193 1035 D C 1.618 177.883 176.300 -0.057 0.000 0.994 1035 D CA 2.004 55.987 54.000 -0.028 0.000 0.828 1035 D CB -1.252 39.542 40.800 -0.009 0.000 0.963 1035 D HN 0.908 nan 8.370 nan 0.000 0.450 1036 N N 0.026 118.673 118.700 -0.088 0.000 2.512 1036 N HA 0.238 4.977 4.740 -0.002 0.000 0.183 1036 N C 1.531 176.970 175.510 -0.118 0.000 1.073 1036 N CA 1.993 54.983 53.050 -0.100 0.000 0.911 1036 N CB -0.107 38.314 38.487 -0.110 0.000 0.964 1036 N HN 0.683 nan 8.380 nan 0.000 0.447 1037 L N -1.111 120.021 121.223 -0.152 0.000 2.537 1037 L HA 0.525 4.864 4.340 -0.002 0.000 0.224 1037 L C 2.533 179.390 176.870 -0.022 0.000 1.065 1037 L CA 1.188 55.944 54.840 -0.140 0.000 0.860 1037 L CB -1.703 40.166 42.059 -0.317 0.000 1.086 1037 L HN 0.462 nan 8.230 nan 0.000 0.482 1038 E N 0.739 120.918 120.200 -0.035 0.000 2.153 1038 E HA -0.159 4.190 4.350 -0.002 0.000 0.194 1038 E C 2.426 179.101 176.600 0.125 0.000 0.988 1038 E CA 2.138 58.581 56.400 0.073 0.000 0.811 1038 E CB -0.959 28.751 29.700 0.017 0.000 0.746 1038 E HN 0.887 nan 8.360 nan 0.000 0.466 1039 R N -1.066 119.468 120.500 0.057 0.000 2.193 1039 R HA 0.155 4.494 4.340 -0.002 0.000 0.213 1039 R C 2.578 178.903 176.300 0.042 0.000 1.055 1039 R CA 1.862 57.984 56.100 0.037 0.000 0.995 1039 R CB -1.972 28.331 30.300 0.006 0.000 0.893 1039 R HN 0.991 nan 8.270 nan 0.000 0.459 1040 Y N -0.492 119.851 120.300 0.071 0.000 2.200 1040 Y HA 0.350 4.899 4.550 -0.002 0.000 0.290 1040 Y C 1.801 177.721 175.900 0.032 0.000 1.137 1040 Y CA 1.927 60.060 58.100 0.054 0.000 1.163 1040 Y CB -0.495 38.010 38.460 0.074 0.000 0.988 1040 Y HN 0.892 nan 8.280 nan 0.000 0.518 1041 R N -0.880 119.644 120.500 0.039 0.000 2.734 1041 R HA 0.712 5.051 4.340 -0.002 0.000 0.271 1041 R C -0.147 176.021 176.300 -0.220 0.000 1.021 1041 R CA -0.419 55.592 56.100 -0.148 0.000 0.893 1041 R CB -0.199 29.919 30.300 -0.303 0.000 1.244 1041 R HN 1.274 nan 8.270 nan 0.000 0.464 1042 K N 1.150 121.393 120.400 -0.262 0.000 2.383 1042 K HA 0.548 4.867 4.320 -0.002 0.000 0.286 1042 K C -1.034 175.317 176.600 -0.416 0.000 1.051 1042 K CA 0.253 56.386 56.287 -0.257 0.000 0.974 1042 K CB -0.212 32.153 32.500 -0.226 0.000 0.968 1042 K HN 0.594 nan 8.250 nan 0.000 0.475 1043 Y N 2.333 122.562 120.300 -0.119 0.000 2.345 1043 Y HA 0.225 4.774 4.550 -0.002 0.000 0.331 1043 Y C 0.427 176.290 175.900 -0.061 0.000 0.959 1043 Y CA -0.835 57.268 58.100 0.004 0.000 1.204 1043 Y CB 1.204 39.745 38.460 0.134 0.000 1.135 1043 Y HN 0.672 nan 8.280 nan 0.000 0.477 1044 H N 2.234 121.483 119.070 0.299 0.000 2.944 1044 H HA 0.053 4.608 4.556 -0.002 0.000 0.278 1044 H C 0.988 176.501 175.328 0.308 0.000 1.083 1044 H CA 0.337 56.523 56.048 0.230 0.000 1.479 1044 H CB 1.080 30.954 29.762 0.187 0.000 1.486 1044 H HN 0.743 nan 8.280 nan 0.000 0.493 1045 S N 1.323 117.099 115.700 0.127 0.000 2.603 1045 S HA -0.138 4.331 4.470 -0.002 0.000 0.229 1045 S C 1.877 176.439 174.600 -0.063 0.000 0.972 1045 S CA 0.730 58.760 58.200 -0.284 0.000 0.935 1045 S CB 0.160 63.119 63.200 -0.403 0.000 0.769 1045 S HN 0.542 nan 8.310 nan 0.000 0.536 1046 S N 0.865 116.715 115.700 0.249 0.000 2.545 1046 S HA 0.249 4.718 4.470 -0.002 0.000 0.232 1046 S C 0.527 175.376 174.600 0.416 0.000 1.070 1046 S CA -0.467 57.922 58.200 0.316 0.000 0.923 1046 S CB -0.214 63.096 63.200 0.184 0.000 0.806 1046 S HN 0.433 nan 8.310 nan 0.000 0.506 1047 K N 1.362 121.999 120.400 0.396 0.000 2.485 1047 K HA 0.071 4.390 4.320 -0.002 0.000 0.277 1047 K C 0.855 177.580 176.600 0.209 0.000 0.990 1047 K CA -0.072 56.385 56.287 0.283 0.000 0.994 1047 K CB 0.665 33.303 32.500 0.230 0.000 0.906 1047 K HN 0.231 nan 8.250 nan 0.000 0.488 1048 L N 4.117 125.408 121.223 0.114 0.000 2.109 1048 L HA -0.130 4.209 4.340 -0.002 0.000 0.207 1048 L C 2.086 178.927 176.870 -0.048 0.000 1.086 1048 L CA 1.562 56.406 54.840 0.006 0.000 0.760 1048 L CB -0.329 41.783 42.059 0.087 0.000 0.910 1048 L HN 0.779 nan 8.230 nan 0.000 0.437 1049 M N -0.642 118.969 119.600 0.019 0.000 2.108 1049 M HA -0.275 4.204 4.480 -0.002 0.000 0.261 1049 M C 1.499 177.785 176.300 -0.024 0.000 1.066 1049 M CA 2.491 57.767 55.300 -0.041 0.000 1.107 1049 M CB -0.389 32.193 32.600 -0.031 0.000 1.356 1049 M HN 0.340 nan 8.290 nan 0.000 0.406 1050 D N 0.279 120.735 120.400 0.094 0.000 2.183 1050 D HA -0.125 4.514 4.640 -0.002 0.000 0.203 1050 D C 1.734 178.010 176.300 -0.041 0.000 0.969 1050 D CA 0.788 54.936 54.000 0.247 0.000 0.842 1050 D CB -0.070 41.081 40.800 0.585 0.000 0.957 1050 D HN 0.286 nan 8.370 nan 0.000 0.484 1051 L N 0.248 121.108 121.223 -0.605 0.000 2.046 1051 L HA -0.072 4.267 4.340 -0.002 0.000 0.208 1051 L C 1.757 178.271 176.870 -0.592 0.000 1.077 1051 L CA 1.414 55.492 54.840 -1.271 0.000 0.747 1051 L CB -0.497 40.707 42.059 -1.425 0.000 0.896 1051 L HN 0.040 nan 8.230 nan 0.000 0.432 1052 L N -0.202 120.806 121.223 -0.359 0.000 2.056 1052 L HA -0.140 4.199 4.340 -0.002 0.000 0.207 1052 L C 2.788 179.558 176.870 -0.166 0.000 1.078 1052 L CA 1.891 56.584 54.840 -0.246 0.000 0.749 1052 L CB -0.732 41.213 42.059 -0.190 0.000 0.901 1052 L HN 0.353 nan 8.230 nan 0.000 0.433 1053 R N -0.634 119.819 120.500 -0.078 0.000 2.115 1053 R HA -0.070 4.269 4.340 -0.002 0.000 0.230 1053 R C 2.159 178.523 176.300 0.108 0.000 1.111 1053 R CA 1.317 57.436 56.100 0.031 0.000 0.976 1053 R CB -0.397 29.962 30.300 0.098 0.000 0.870 1053 R HN 0.417 nan 8.270 nan 0.000 0.445 1054 A N 0.729 123.592 122.820 0.071 0.000 1.902 1054 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 1054 A C 2.147 179.761 177.584 0.049 0.000 1.181 1054 A CA 1.436 53.491 52.037 0.030 0.000 0.623 1054 A CB -0.701 18.247 19.000 -0.087 0.000 0.818 1054 A HN 0.448 nan 8.150 nan 0.000 0.443 1055 L N -0.851 120.286 121.223 -0.144 0.000 2.042 1055 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 1055 L C 2.723 179.611 176.870 0.029 0.000 1.076 1055 L CA 1.828 56.431 54.840 -0.396 0.000 0.749 1055 L CB -0.313 41.291 42.059 -0.757 0.000 0.893 1055 L HN 0.389 nan 8.230 nan 0.000 0.432 1056 R N 0.521 121.042 120.500 0.036 0.000 2.080 1056 R HA -0.212 4.127 4.340 -0.002 0.000 0.236 1056 R C 1.895 178.367 176.300 0.287 0.000 1.137 1056 R CA 2.521 58.705 56.100 0.140 0.000 0.943 1056 R CB -1.022 29.302 30.300 0.039 0.000 0.846 1056 R HN 0.586 nan 8.270 nan 0.000 0.431 1057 N N -0.009 118.832 118.700 0.235 0.000 2.166 1057 N HA -0.136 4.603 4.740 -0.002 0.000 0.186 1057 N C 1.716 177.445 175.510 0.365 0.000 1.019 1057 N CA 0.888 54.115 53.050 0.294 0.000 0.856 1057 N CB 0.037 38.693 38.487 0.281 0.000 0.993 1057 N HN 0.138 nan 8.380 nan 0.000 0.426 1058 K N 0.622 121.246 120.400 0.373 0.000 2.057 1058 K HA -0.155 4.164 4.320 -0.002 0.000 0.206 1058 K C 1.800 178.774 176.600 0.624 0.000 1.050 1058 K CA 0.948 57.517 56.287 0.471 0.000 0.935 1058 K CB -0.625 32.209 32.500 0.558 0.000 0.715 1058 K HN 0.355 nan 8.250 nan 0.000 0.439 1059 Y N 1.141 121.727 120.300 0.478 0.000 2.145 1059 Y HA -0.253 4.296 4.550 -0.002 0.000 0.286 1059 Y C 2.242 178.120 175.900 -0.037 0.000 1.145 1059 Y CA 1.886 59.981 58.100 -0.008 0.000 1.148 1059 Y CB -0.350 37.984 38.460 -0.209 0.000 0.981 1059 Y HN 0.210 nan 8.280 nan 0.000 0.507 1060 H N -1.978 117.155 119.070 0.106 0.000 2.462 1060 H HA -0.020 4.535 4.556 -0.002 0.000 0.292 1060 H C 0.549 175.702 175.328 -0.291 0.000 1.049 1060 H CA 1.830 57.800 56.048 -0.129 0.000 1.334 1060 H CB -0.073 29.596 29.762 -0.155 0.000 1.404 1060 H HN 0.469 nan 8.280 nan 0.000 0.544 1061 H N -1.350 117.826 119.070 0.176 0.000 2.490 1061 H HA 0.091 4.646 4.556 -0.002 0.000 0.285 1061 H C 0.578 175.960 175.328 0.090 0.000 1.127 1061 H CA -0.342 55.768 56.048 0.103 0.000 0.993 1061 H CB 0.080 29.889 29.762 0.078 0.000 1.653 1061 H HN 0.239 nan 8.280 nan 0.000 0.557 1062 F N 0.485 120.430 119.950 -0.009 0.000 2.259 1062 F HA -0.125 4.401 4.527 -0.002 0.000 0.298 1062 F C 1.896 177.685 175.800 -0.018 0.000 1.088 1062 F CA 0.996 58.984 58.000 -0.020 0.000 1.358 1062 F CB 0.170 39.072 39.000 -0.163 0.000 1.040 1062 F HN 0.215 nan 8.300 nan 0.000 0.505 1063 M N 0.228 119.874 119.600 0.077 0.000 2.213 1063 M HA -0.198 4.281 4.480 -0.002 0.000 0.263 1063 M C 1.458 177.739 176.300 -0.033 0.000 1.062 1063 M CA 1.492 56.800 55.300 0.014 0.000 1.105 1063 M CB -0.521 32.098 32.600 0.031 0.000 1.385 1063 M HN -0.041 nan 8.290 nan 0.000 0.417 1064 D N -0.206 120.191 120.400 -0.004 0.000 2.277 1064 D HA 0.055 4.694 4.640 -0.002 0.000 0.208 1064 D C 0.452 176.703 176.300 -0.081 0.000 0.962 1064 D CA 0.407 54.395 54.000 -0.020 0.000 0.865 1064 D CB -0.235 40.575 40.800 0.017 0.000 0.939 1064 D HN 0.274 nan 8.370 nan 0.000 0.510 1065 L N 1.946 123.080 121.223 -0.148 0.000 2.485 1065 L HA 0.113 4.452 4.340 -0.002 0.000 0.275 1065 L C -1.892 174.872 176.870 -0.176 0.000 1.207 1065 L CA -1.432 53.290 54.840 -0.196 0.000 0.855 1065 L CB -0.274 41.580 42.059 -0.343 0.000 1.114 1065 L HN -0.223 nan 8.230 nan 0.000 0.485 1066 P HA 0.077 nan 4.420 nan 0.000 0.268 1066 P C 0.651 177.890 177.300 -0.102 0.000 1.204 1066 P CA 0.158 63.205 63.100 -0.089 0.000 0.768 1066 P CB 0.667 32.332 31.700 -0.058 0.000 0.842 1067 E N 1.854 122.009 120.200 -0.076 0.000 2.171 1067 E HA -0.238 4.111 4.350 -0.002 0.000 0.197 1067 E C 1.777 178.355 176.600 -0.038 0.000 0.997 1067 E CA 2.295 58.658 56.400 -0.062 0.000 0.810 1067 E CB -1.814 27.867 29.700 -0.031 0.000 0.738 1067 E HN 0.679 nan 8.360 nan 0.000 0.467 1068 D N 0.413 120.798 120.400 -0.025 0.000 2.144 1068 D HA -0.019 4.620 4.640 -0.002 0.000 0.200 1068 D C 2.001 178.302 176.300 0.001 0.000 0.978 1068 D CA 1.322 55.320 54.000 -0.003 0.000 0.833 1068 D CB -0.268 40.534 40.800 0.003 0.000 0.961 1068 D HN 0.379 nan 8.370 nan 0.000 0.470 1069 I N 1.012 121.566 120.570 -0.026 0.000 2.233 1069 I HA 0.020 4.189 4.170 -0.002 0.000 0.243 1069 I C 3.255 179.338 176.117 -0.057 0.000 1.093 1069 I CA 1.270 62.555 61.300 -0.026 0.000 1.380 1069 I CB -1.250 36.724 38.000 -0.042 0.000 1.067 1069 I HN 0.294 nan 8.210 nan 0.000 0.413 1070 A N 0.738 123.469 122.820 -0.148 0.000 1.940 1070 A HA -0.268 4.051 4.320 -0.002 0.000 0.219 1070 A C 2.283 179.927 177.584 0.100 0.000 1.176 1070 A CA 2.106 54.026 52.037 -0.195 0.000 0.631 1070 A CB -0.634 18.120 19.000 -0.410 0.000 0.814 1070 A HN 0.428 nan 8.150 nan 0.000 0.446 1071 E N 0.196 120.434 120.200 0.064 0.000 2.058 1071 E HA -0.161 4.188 4.350 -0.002 0.000 0.194 1071 E C 1.817 178.490 176.600 0.122 0.000 0.997 1071 E CA 1.501 57.961 56.400 0.099 0.000 0.801 1071 E CB -0.434 29.304 29.700 0.062 0.000 0.746 1071 E HN 0.584 nan 8.360 nan 0.000 0.450 1072 L N -0.345 120.939 121.223 0.101 0.000 2.093 1072 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 1072 L C 2.399 179.372 176.870 0.172 0.000 1.085 1072 L CA 0.801 55.723 54.840 0.136 0.000 0.755 1072 L CB -0.329 41.813 42.059 0.140 0.000 0.904 1072 L HN 0.299 nan 8.230 nan 0.000 0.435 1073 M N -0.483 119.163 119.600 0.075 0.000 2.213 1073 M HA 0.021 4.500 4.480 -0.002 0.000 0.263 1073 M C 1.275 177.716 176.300 0.235 0.000 1.062 1073 M CA 1.290 56.575 55.300 -0.024 0.000 1.105 1073 M CB -1.487 31.239 32.600 0.210 0.000 1.385 1073 M HN 0.352 nan 8.290 nan 0.000 0.417 1074 G N 0.653 109.613 108.800 0.267 0.000 2.710 1074 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.668 1074 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.668 1074 G C -2.842 172.220 174.900 0.270 0.000 1.320 1074 G CA -0.818 44.429 45.100 0.245 0.000 0.860 1074 G HN 0.219 nan 8.290 nan 0.000 0.538 1075 P HA 0.514 nan 4.420 nan 0.000 0.276 1075 P C 0.234 177.576 177.300 0.070 0.000 1.244 1075 P CA 0.175 63.349 63.100 0.123 0.000 0.801 1075 P CB 1.566 33.324 31.700 0.097 0.000 1.006 1076 V N -0.219 119.639 119.914 -0.093 0.000 2.667 1076 V HA 0.471 4.590 4.120 -0.002 0.000 0.308 1076 V C -1.173 174.888 176.094 -0.055 0.000 1.048 1076 V CA -1.656 60.570 62.300 -0.124 0.000 0.928 1076 V CB 0.991 32.525 31.823 -0.482 0.000 1.004 1076 V HN 0.495 nan 8.190 nan 0.000 0.444 1077 P HA 0.014 nan 4.420 nan 0.000 0.217 1077 P C 0.842 178.259 177.300 0.195 0.000 1.154 1077 P CA 1.030 64.177 63.100 0.078 0.000 0.841 1077 P CB 0.314 32.044 31.700 0.050 0.000 0.788 1078 D N 0.387 120.884 120.400 0.162 0.000 2.133 1078 D HA -0.121 4.518 4.640 -0.002 0.000 0.195 1078 D C 2.253 178.731 176.300 0.297 0.000 0.997 1078 D CA 1.845 55.975 54.000 0.217 0.000 0.840 1078 D CB -0.978 39.911 40.800 0.147 0.000 0.947 1078 D HN 0.302 nan 8.370 nan 0.000 0.452 1079 G N -0.278 108.681 108.800 0.265 0.000 2.404 1079 G HA2 -0.257 3.703 3.960 -0.002 0.000 0.215 1079 G HA3 -0.257 3.703 3.960 -0.002 0.000 0.215 1079 G C 1.519 176.657 174.900 0.396 0.000 1.174 1079 G CA 0.299 45.570 45.100 0.285 0.000 0.780 1079 G HN 0.261 nan 8.290 nan 0.000 0.537 1080 F N 0.397 120.494 119.950 0.246 0.000 2.126 1080 F HA -0.138 4.388 4.527 -0.002 0.000 0.299 1080 F C 2.329 178.431 175.800 0.504 0.000 1.096 1080 F CA 1.677 59.877 58.000 0.332 0.000 1.255 1080 F CB -0.305 38.828 39.000 0.222 0.000 0.997 1080 F HN 0.221 nan 8.300 nan 0.000 0.479 1081 Y N 1.184 121.854 120.300 0.617 0.000 2.181 1081 Y HA -0.230 4.319 4.550 -0.002 0.000 0.288 1081 Y C 2.181 178.303 175.900 0.370 0.000 1.146 1081 Y CA 2.110 60.497 58.100 0.477 0.000 1.164 1081 Y CB -0.781 37.880 38.460 0.336 0.000 0.982 1081 Y HN 0.043 nan 8.280 nan 0.000 0.515 1082 D N -0.883 119.696 120.400 0.299 0.000 2.178 1082 D HA -0.227 4.412 4.640 -0.002 0.000 0.201 1082 D C 1.858 178.195 176.300 0.062 0.000 0.980 1082 D CA 1.362 55.438 54.000 0.128 0.000 0.842 1082 D CB -0.656 40.252 40.800 0.180 0.000 0.948 1082 D HN 0.523 nan 8.370 nan 0.000 0.472 1083 Y N -0.114 120.177 120.300 -0.014 0.000 2.181 1083 Y HA -0.234 4.315 4.550 -0.002 0.000 0.288 1083 Y C 1.831 177.569 175.900 -0.270 0.000 1.146 1083 Y CA 1.547 59.542 58.100 -0.175 0.000 1.164 1083 Y CB -0.268 38.028 38.460 -0.274 0.000 0.982 1083 Y HN -0.115 nan 8.280 nan 0.000 0.515 1084 F N -0.959 119.034 119.950 0.072 0.000 2.317 1084 F HA -0.074 4.452 4.527 -0.002 0.000 0.293 1084 F C 2.536 178.336 175.800 -0.001 0.000 1.085 1084 F CA 1.453 59.516 58.000 0.106 0.000 1.390 1084 F CB -0.772 38.309 39.000 0.134 0.000 1.077 1084 F HN 0.017 nan 8.300 nan 0.000 0.517 1085 T N -2.400 112.138 114.554 -0.028 0.000 3.067 1085 T HA 0.062 4.411 4.350 -0.002 0.000 0.261 1085 T C 2.004 176.635 174.700 -0.115 0.000 1.110 1085 T CA 1.038 63.067 62.100 -0.119 0.000 1.113 1085 T CB -0.520 68.136 68.868 -0.354 0.000 0.917 1085 T HN 0.235 nan 8.240 nan 0.000 0.499 1086 K N 2.004 122.307 120.400 -0.161 0.000 2.057 1086 K HA 0.105 4.424 4.320 -0.002 0.000 0.206 1086 K C 2.390 178.805 176.600 -0.309 0.000 1.050 1086 K CA 1.101 57.264 56.287 -0.207 0.000 0.935 1086 K CB -0.803 31.558 32.500 -0.231 0.000 0.715 1086 K HN 0.488 nan 8.250 nan 0.000 0.439 1087 R N -1.746 118.494 120.500 -0.433 0.000 2.119 1087 R HA 0.156 4.495 4.340 -0.002 0.000 0.222 1087 R C -0.269 175.477 176.300 -0.923 0.000 1.088 1087 R CA 0.863 56.503 56.100 -0.767 0.000 0.984 1087 R CB 0.143 29.812 30.300 -1.051 0.000 0.884 1087 R HN 0.450 nan 8.270 nan 0.000 0.447 1088 F N -0.001 119.861 119.950 -0.147 0.000 2.809 1088 F HA 0.308 4.833 4.527 -0.002 0.000 0.369 1088 F C -1.780 173.964 175.800 -0.093 0.000 1.225 1088 F CA -2.329 55.613 58.000 -0.096 0.000 1.201 1088 F CB 1.856 40.839 39.000 -0.028 0.000 1.527 1088 F HN -0.170 nan 8.300 nan 0.000 0.565 1089 P HA -0.135 nan 4.420 nan 0.000 0.218 1089 P C 0.447 177.745 177.300 -0.004 0.000 1.149 1089 P CA 1.445 64.532 63.100 -0.022 0.000 0.817 1089 P CB 0.291 31.953 31.700 -0.063 0.000 0.785 1090 N N -0.915 117.756 118.700 -0.049 0.000 2.383 1090 N HA 0.022 4.761 4.740 -0.002 0.000 0.192 1090 N C 1.478 177.034 175.510 0.076 0.000 1.141 1090 N CA -0.292 52.700 53.050 -0.096 0.000 0.851 1090 N CB -0.378 37.745 38.487 -0.607 0.000 0.976 1090 N HN 0.001 nan 8.380 nan 0.000 0.465 1091 L N 0.672 121.960 121.223 0.108 0.000 1.988 1091 L HA -0.059 4.280 4.340 -0.002 0.000 0.207 1091 L C 1.792 178.772 176.870 0.183 0.000 1.071 1091 L CA 1.590 56.507 54.840 0.128 0.000 0.744 1091 L CB -0.647 41.474 42.059 0.103 0.000 0.893 1091 L HN 0.235 nan 8.230 nan 0.000 0.433 1092 L N -0.716 120.624 121.223 0.195 0.000 2.017 1092 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 1092 L C 2.581 179.570 176.870 0.200 0.000 1.073 1092 L CA 2.048 57.033 54.840 0.242 0.000 0.745 1092 L CB -0.660 41.562 42.059 0.271 0.000 0.894 1092 L HN 0.434 nan 8.230 nan 0.000 0.432 1093 I N 0.417 121.081 120.570 0.157 0.000 2.315 1093 I HA -0.114 4.055 4.170 -0.002 0.000 0.248 1093 I C 2.441 178.714 176.117 0.261 0.000 1.117 1093 I CA 1.325 62.720 61.300 0.159 0.000 1.404 1093 I CB -0.576 37.514 38.000 0.149 0.000 1.071 1093 I HN 0.241 nan 8.210 nan 0.000 0.419 1094 G N -0.421 108.591 108.800 0.353 0.000 2.421 1094 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.216 1094 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.216 1094 G C 1.676 176.680 174.900 0.174 0.000 1.171 1094 G CA 1.134 46.434 45.100 0.332 0.000 0.775 1094 G HN 0.326 nan 8.290 nan 0.000 0.543 1095 V N -0.118 119.937 119.914 0.235 0.000 2.358 1095 V HA -0.169 3.950 4.120 -0.002 0.000 0.246 1095 V C 2.266 178.530 176.094 0.284 0.000 1.047 1095 V CA 1.737 64.193 62.300 0.260 0.000 1.035 1095 V CB -0.740 31.273 31.823 0.316 0.000 0.658 1095 V HN 0.480 nan 8.190 nan 0.000 0.452 1096 Y N 0.428 120.867 120.300 0.233 0.000 2.097 1096 Y HA -0.327 4.222 4.550 -0.002 0.000 0.282 1096 Y C 2.507 178.419 175.900 0.020 0.000 1.152 1096 Y CA 2.191 60.374 58.100 0.139 0.000 1.136 1096 Y CB -0.316 38.043 38.460 -0.169 0.000 0.975 1096 Y HN 0.150 nan 8.280 nan 0.000 0.498 1097 M N -0.392 119.200 119.600 -0.014 0.000 2.108 1097 M HA -0.258 4.221 4.480 -0.002 0.000 0.261 1097 M C 2.118 178.288 176.300 -0.216 0.000 1.066 1097 M CA 2.068 57.281 55.300 -0.146 0.000 1.107 1097 M CB -0.419 32.120 32.600 -0.102 0.000 1.356 1097 M HN 0.340 nan 8.290 nan 0.000 0.406 1098 I N -1.034 119.399 120.570 -0.229 0.000 2.202 1098 I HA -0.244 3.925 4.170 -0.002 0.000 0.242 1098 I C 2.244 178.192 176.117 -0.282 0.000 1.091 1098 I CA 0.958 62.038 61.300 -0.367 0.000 1.368 1098 I CB -0.407 37.148 38.000 -0.742 0.000 1.058 1098 I HN 0.058 nan 8.210 nan 0.000 0.410 1099 V N 0.960 120.786 119.914 -0.147 0.000 2.343 1099 V HA -0.303 3.816 4.120 -0.002 0.000 0.247 1099 V C 2.530 178.584 176.094 -0.067 0.000 1.051 1099 V CA 1.856 64.158 62.300 0.003 0.000 1.036 1099 V CB -0.661 31.281 31.823 0.199 0.000 0.654 1099 V HN 0.396 nan 8.190 nan 0.000 0.451 1100 K N 0.083 120.338 120.400 -0.242 0.000 2.063 1100 K HA -0.233 4.086 4.320 -0.002 0.000 0.208 1100 K C 2.291 178.843 176.600 -0.081 0.000 1.048 1100 K CA 1.976 58.117 56.287 -0.244 0.000 0.928 1100 K CB -0.136 32.074 32.500 -0.483 0.000 0.713 1100 K HN 0.626 nan 8.250 nan 0.000 0.442 1101 E N 1.047 121.183 120.200 -0.106 0.000 2.046 1101 E HA -0.131 4.218 4.350 -0.002 0.000 0.190 1101 E C 1.533 178.116 176.600 -0.029 0.000 0.982 1101 E CA 1.538 57.900 56.400 -0.062 0.000 0.800 1101 E CB -0.500 29.143 29.700 -0.095 0.000 0.756 1101 E HN 0.455 nan 8.360 nan 0.000 0.449 1102 N N -1.111 117.566 118.700 -0.038 0.000 2.322 1102 N HA 0.189 4.928 4.740 -0.002 0.000 0.181 1102 N C 0.940 176.477 175.510 0.045 0.000 1.088 1102 N CA 0.353 53.402 53.050 -0.002 0.000 0.885 1102 N CB 1.237 39.711 38.487 -0.021 0.000 1.013 1102 N HN 0.275 nan 8.380 nan 0.000 0.472 1103 L N 0.803 122.063 121.223 0.061 0.000 3.229 1103 L HA 0.161 4.500 4.340 -0.002 0.000 0.286 1103 L C 1.255 178.196 176.870 0.117 0.000 1.239 1103 L CA 0.032 54.926 54.840 0.091 0.000 1.035 1103 L CB 0.537 42.662 42.059 0.109 0.000 1.408 1103 L HN -0.016 nan 8.230 nan 0.000 0.593 1104 S N -1.873 113.908 115.700 0.136 0.000 2.603 1104 S HA -0.083 4.386 4.470 -0.002 0.000 0.229 1104 S C 1.097 175.844 174.600 0.246 0.000 0.972 1104 S CA 0.798 59.147 58.200 0.249 0.000 0.935 1104 S CB -0.331 63.078 63.200 0.349 0.000 0.769 1104 S HN 0.545 nan 8.310 nan 0.000 0.536 1105 D N 0.102 120.590 120.400 0.148 0.000 2.366 1105 D HA 0.070 4.709 4.640 -0.002 0.000 0.205 1105 D C 0.315 176.679 176.300 0.107 0.000 1.022 1105 D CA -0.287 53.780 54.000 0.111 0.000 0.868 1105 D CB -0.641 40.202 40.800 0.071 0.000 0.953 1105 D HN 0.356 nan 8.370 nan 0.000 0.514 1106 D N 0.985 121.452 120.400 0.112 0.000 2.488 1106 D HA -0.072 4.567 4.640 -0.002 0.000 0.238 1106 D C 0.869 177.236 176.300 0.111 0.000 1.138 1106 D CA 0.239 54.296 54.000 0.095 0.000 0.873 1106 D CB 1.112 41.963 40.800 0.085 0.000 1.183 1106 D HN 0.118 nan 8.370 nan 0.000 0.458 1107 Q N 2.434 122.286 119.800 0.087 0.000 2.124 1107 Q HA -0.148 4.191 4.340 -0.002 0.000 0.202 1107 Q C 1.979 178.045 176.000 0.109 0.000 0.977 1107 Q CA 1.279 57.134 55.803 0.087 0.000 0.850 1107 Q CB 0.268 29.043 28.738 0.061 0.000 0.901 1107 Q HN 0.653 nan 8.270 nan 0.000 0.429 1108 I N -0.197 120.443 120.570 0.117 0.000 2.270 1108 I HA -0.204 3.965 4.170 -0.002 0.000 0.239 1108 I C 1.680 177.963 176.117 0.278 0.000 1.080 1108 I CA 0.398 61.799 61.300 0.167 0.000 1.383 1108 I CB -0.141 37.943 38.000 0.140 0.000 1.097 1108 I HN 0.171 nan 8.210 nan 0.000 0.420 1109 L N 1.367 122.731 121.223 0.235 0.000 2.187 1109 L HA -0.159 4.180 4.340 -0.002 0.000 0.213 1109 L C 2.627 179.695 176.870 0.330 0.000 1.100 1109 L CA 1.641 56.669 54.840 0.312 0.000 0.765 1109 L CB -1.556 40.614 42.059 0.184 0.000 0.904 1109 L HN 0.353 nan 8.230 nan 0.000 0.437 1110 R N -0.084 120.573 120.500 0.262 0.000 2.080 1110 R HA -0.167 4.172 4.340 -0.002 0.000 0.236 1110 R C 1.791 178.235 176.300 0.240 0.000 1.137 1110 R CA 1.203 57.478 56.100 0.292 0.000 0.943 1110 R CB -0.743 29.741 30.300 0.306 0.000 0.846 1110 R HN 0.310 nan 8.270 nan 0.000 0.431 1111 E N 0.706 121.023 120.200 0.195 0.000 2.171 1111 E HA -0.176 4.173 4.350 -0.002 0.000 0.197 1111 E C 1.914 178.491 176.600 -0.038 0.000 0.997 1111 E CA 1.189 57.627 56.400 0.062 0.000 0.810 1111 E CB -0.288 29.396 29.700 -0.026 0.000 0.738 1111 E HN 0.360 nan 8.360 nan 0.000 0.467 1112 F N 0.069 120.024 119.950 0.008 0.000 2.163 1112 F HA -0.132 4.394 4.527 -0.002 0.000 0.297 1112 F C 2.180 177.966 175.800 -0.023 0.000 1.094 1112 F CA 0.625 58.569 58.000 -0.094 0.000 1.290 1112 F CB -0.139 38.917 39.000 0.093 0.000 1.017 1112 F HN 0.011 nan 8.300 nan 0.000 0.483 1113 L N -2.060 119.257 121.223 0.156 0.000 2.162 1113 L HA -0.102 4.237 4.340 -0.002 0.000 0.205 1113 L C 1.342 178.060 176.870 -0.253 0.000 1.086 1113 L CA 1.786 56.546 54.840 -0.135 0.000 0.778 1113 L CB -0.870 40.758 42.059 -0.717 0.000 0.928 1113 L HN 0.171 nan 8.230 nan 0.000 0.446 1114 Y N -2.480 117.936 120.300 0.194 0.000 2.432 1114 Y HA 0.284 4.833 4.550 -0.002 0.000 0.252 1114 Y C 1.163 177.118 175.900 0.091 0.000 1.097 1114 Y CA -0.187 57.996 58.100 0.138 0.000 1.250 1114 Y CB 0.464 38.993 38.460 0.114 0.000 1.245 1114 Y HN 0.030 nan 8.280 nan 0.000 0.522 1115 S N 0.000 115.799 115.700 0.165 0.000 2.498 1115 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 1115 S CA 0.000 58.247 58.200 0.078 0.000 1.107 1115 S CB 0.000 63.233 63.200 0.054 0.000 0.593 1115 S HN 0.000 nan 8.310 nan 0.000 0.517