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 1e42_1_A DATA FIRST_RESID 705 DATA SEQUENCE GGYVAPKAVW LPAVKAKGLE ISGTFTHRQG HIYMEMNFTN KALQHMTDFA DATA SEQUENCE IQFNKNSFGV IPSTPLAIHT PLMPNQSIDV SLPLNTLGPV MKMEPLNNLQ DATA SEQUENCE VAVKNNIDVF YFSCLIPLNV LFVEDGKMER QVFLATWKDI PNENELQFQI DATA SEQUENCE KECHLNADTV SSKLQNNNVY TIAKRNVEGQ DMLYQSLKLT NGIWILAELR DATA SEQUENCE IQPGNPNYTL SLKCRAPEVS QYIYQVYDSI LKN 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 705 G HA2 0.000 nan 3.960 nan 0.000 0.244 705 G HA3 0.000 3.966 3.960 0.009 0.000 0.244 705 G C 0.000 174.919 174.900 0.032 0.000 0.946 705 G CA 0.000 45.125 45.100 0.042 0.000 0.502 706 G N -0.575 108.241 108.800 0.028 0.000 2.653 706 G HA2 0.461 4.427 3.960 0.009 0.000 0.265 706 G HA3 0.461 4.427 3.960 0.009 0.000 0.265 706 G C -0.217 174.720 174.900 0.062 0.000 1.237 706 G CA -0.462 44.653 45.100 0.025 0.000 0.946 706 G HN 1.024 nan 8.290 nan 0.000 0.522 707 Y N -0.260 120.010 120.300 -0.051 0.000 2.526 707 Y HA 0.372 4.928 4.550 0.009 0.000 0.330 707 Y C -0.199 175.689 175.900 -0.019 0.000 1.156 707 Y CA -0.346 57.730 58.100 -0.041 0.000 1.419 707 Y CB 0.601 39.025 38.460 -0.061 0.000 1.250 707 Y HN 0.163 nan 8.280 nan 0.000 0.540 708 V N 6.750 126.229 119.914 -0.726 0.000 2.525 708 V HA 0.601 4.727 4.120 0.009 0.000 0.299 708 V C -0.114 175.489 176.094 -0.818 0.000 1.034 708 V CA -0.944 60.992 62.300 -0.607 0.000 0.863 708 V CB 1.061 32.741 31.823 -0.238 0.000 0.999 708 V HN 1.068 nan 8.190 nan 0.000 0.423 709 A N 7.139 129.528 122.820 -0.717 0.000 2.445 709 A HA 0.670 4.995 4.320 0.009 0.000 0.242 709 A C -2.357 175.131 177.584 -0.160 0.000 1.075 709 A CA -0.933 50.893 52.037 -0.351 0.000 0.777 709 A CB -0.154 18.791 19.000 -0.091 0.000 1.013 709 A HN 0.649 nan 8.150 nan 0.000 0.493 710 P HA 0.093 nan 4.420 nan 0.000 0.269 710 P C -0.428 176.807 177.300 -0.108 0.000 1.209 710 P CA -0.096 62.958 63.100 -0.077 0.000 0.776 710 P CB 0.401 32.080 31.700 -0.035 0.000 0.876 711 K N 1.288 121.588 120.400 -0.166 0.000 2.489 711 K HA 0.337 4.662 4.320 0.009 0.000 0.278 711 K C 0.098 176.553 176.600 -0.242 0.000 1.000 711 K CA 0.319 56.441 56.287 -0.274 0.000 1.012 711 K CB 0.185 32.506 32.500 -0.299 0.000 0.903 711 K HN 0.493 nan 8.250 nan 0.000 0.485 712 A N 2.344 124.959 122.820 -0.342 0.000 2.380 712 A HA 0.407 4.733 4.320 0.009 0.000 0.315 712 A C -0.594 176.786 177.584 -0.340 0.000 1.101 712 A CA -0.828 51.082 52.037 -0.211 0.000 0.771 712 A CB 1.253 20.251 19.000 -0.004 0.000 1.287 712 A HN 0.419 nan 8.150 nan 0.000 0.436 713 V N 1.957 121.776 119.914 -0.159 0.000 2.485 713 V HA -0.026 4.100 4.120 0.009 0.000 0.287 713 V C 0.355 176.463 176.094 0.023 0.000 1.022 713 V CA 0.533 62.750 62.300 -0.139 0.000 1.067 713 V CB -0.111 31.660 31.823 -0.085 0.000 0.967 713 V HN 0.992 nan 8.190 nan 0.000 0.479 714 W N 4.186 125.298 121.300 -0.314 0.000 2.699 714 W HA 0.374 5.040 4.660 0.010 0.000 0.265 714 W C 0.171 176.317 176.519 -0.622 0.000 1.210 714 W CA -0.234 56.814 57.345 -0.494 0.000 1.414 714 W CB 0.227 29.213 29.460 -0.790 0.000 1.043 714 W HN 0.400 nan 8.180 nan 0.000 0.599 715 L N 2.254 123.268 121.223 -0.348 0.000 2.518 715 L HA 0.466 4.812 4.340 0.009 0.000 0.262 715 L C -2.708 174.038 176.870 -0.207 0.000 0.982 715 L CA -1.961 52.709 54.840 -0.284 0.000 0.873 715 L CB 1.334 43.168 42.059 -0.376 0.000 1.198 715 L HN -0.362 nan 8.230 nan 0.000 0.427 716 P HA 0.164 nan 4.420 nan 0.000 0.271 716 P C 0.518 177.737 177.300 -0.135 0.000 1.216 716 P CA -0.033 62.999 63.100 -0.113 0.000 0.771 716 P CB 1.262 32.924 31.700 -0.063 0.000 0.864 717 A N 4.334 127.074 122.820 -0.133 0.000 1.940 717 A HA -0.242 4.083 4.320 0.009 0.000 0.221 717 A C 1.929 179.443 177.584 -0.117 0.000 1.190 717 A CA 2.868 54.822 52.037 -0.137 0.000 0.647 717 A CB -1.907 17.038 19.000 -0.093 0.000 0.821 717 A HN 0.524 nan 8.150 nan 0.000 0.457 718 V N -3.257 116.613 119.914 -0.073 0.000 2.970 718 V HA -0.051 4.074 4.120 0.009 0.000 0.260 718 V C 1.656 177.732 176.094 -0.030 0.000 1.100 718 V CA 2.215 64.490 62.300 -0.042 0.000 1.122 718 V CB -0.618 31.192 31.823 -0.022 0.000 0.721 718 V HN 0.518 nan 8.190 nan 0.000 0.483 719 K N 0.848 121.220 120.400 -0.047 0.000 2.361 719 K HA 0.482 4.808 4.320 0.009 0.000 0.194 719 K C 1.307 177.884 176.600 -0.038 0.000 1.032 719 K CA 0.714 56.997 56.287 -0.007 0.000 1.048 719 K CB 0.457 32.965 32.500 0.014 0.000 0.842 719 K HN 0.543 nan 8.250 nan 0.000 0.526 720 A N 1.342 124.028 122.820 -0.223 0.000 2.705 720 A HA 0.193 4.519 4.320 0.009 0.000 0.294 720 A C -0.532 176.697 177.584 -0.590 0.000 1.039 720 A CA -0.386 51.224 52.037 -0.712 0.000 1.005 720 A CB -0.145 18.195 19.000 -1.101 0.000 1.192 720 A HN 0.195 nan 8.150 nan 0.000 0.513 721 K N -0.693 119.632 120.400 -0.125 0.000 3.071 721 K HA -0.256 4.069 4.320 0.009 0.000 0.262 721 K C 1.001 177.567 176.600 -0.056 0.000 0.977 721 K CA 0.786 57.074 56.287 0.000 0.000 0.721 721 K CB -1.941 30.666 32.500 0.179 0.000 1.293 721 K HN 1.787 nan 8.250 nan 0.000 0.475 722 G N -0.579 108.156 108.800 -0.108 0.000 2.194 722 G HA2 -0.288 3.678 3.960 0.009 0.000 0.236 722 G HA3 -0.288 3.678 3.960 0.009 0.000 0.236 722 G C -0.125 174.709 174.900 -0.110 0.000 0.987 722 G CA 0.023 45.075 45.100 -0.080 0.000 0.635 722 G HN 0.282 nan 8.290 nan 0.000 0.520 723 L N 1.746 122.837 121.223 -0.219 0.000 2.281 723 L HA 0.752 5.097 4.340 0.009 0.000 0.285 723 L C 0.158 176.879 176.870 -0.249 0.000 1.074 723 L CA -0.609 54.108 54.840 -0.205 0.000 0.817 723 L CB 1.148 43.039 42.059 -0.280 0.000 1.168 723 L HN 0.292 nan 8.230 nan 0.000 0.434 724 E N 5.772 125.858 120.200 -0.190 0.000 2.165 724 E HA 0.469 4.824 4.350 0.009 0.000 0.266 724 E C -1.395 175.041 176.600 -0.274 0.000 0.889 724 E CA -0.561 55.713 56.400 -0.210 0.000 0.756 724 E CB 1.037 30.651 29.700 -0.142 0.000 1.131 724 E HN 0.701 nan 8.360 nan 0.000 0.411 725 I N 3.115 123.475 120.570 -0.351 0.000 2.378 725 I HA 0.287 4.463 4.170 0.009 0.000 0.291 725 I C -0.239 175.672 176.117 -0.344 0.000 0.992 725 I CA -0.609 60.450 61.300 -0.401 0.000 1.154 725 I CB 2.040 39.716 38.000 -0.541 0.000 1.315 725 I HN 0.395 nan 8.210 nan 0.000 0.448 726 S N 3.019 118.513 115.700 -0.342 0.000 2.578 726 S HA 0.912 5.388 4.470 0.009 0.000 0.301 726 S C -0.092 174.046 174.600 -0.770 0.000 1.091 726 S CA -0.630 57.264 58.200 -0.509 0.000 1.032 726 S CB 2.127 65.115 63.200 -0.354 0.000 1.064 726 S HN 0.872 nan 8.310 nan 0.000 0.508 727 G N 0.070 108.035 108.800 -1.392 0.000 2.646 727 G HA2 0.650 4.615 3.960 0.009 0.000 0.291 727 G HA3 0.650 4.615 3.960 0.009 0.000 0.291 727 G C -1.252 172.837 174.900 -1.353 0.000 1.445 727 G CA -0.402 43.678 45.100 -1.699 0.000 0.814 727 G HN 0.720 nan 8.290 nan 0.000 0.495 728 T N -1.252 112.846 114.554 -0.759 0.000 2.762 728 T HA 0.720 5.076 4.350 0.009 0.000 0.301 728 T C -1.870 172.705 174.700 -0.207 0.000 1.299 728 T CA -0.499 61.457 62.100 -0.240 0.000 1.005 728 T CB 1.179 69.951 68.868 -0.160 0.000 1.377 728 T HN 0.402 nan 8.240 nan 0.000 0.504 729 F N 1.530 121.550 119.950 0.116 0.000 2.522 729 F HA 0.707 5.240 4.527 0.010 0.000 0.324 729 F C 0.888 176.716 175.800 0.047 0.000 1.077 729 F CA -0.436 57.637 58.000 0.122 0.000 0.944 729 F CB 2.471 41.540 39.000 0.116 0.000 1.175 729 F HN 0.702 nan 8.300 nan 0.000 0.468 730 T N -1.720 113.005 114.554 0.285 0.000 2.865 730 T HA 0.531 4.886 4.350 0.009 0.000 0.294 730 T C -1.745 173.128 174.700 0.289 0.000 1.119 730 T CA -0.774 61.454 62.100 0.212 0.000 1.007 730 T CB 1.836 70.796 68.868 0.153 0.000 1.225 730 T HN 0.785 nan 8.240 nan 0.000 0.515 731 H N 0.022 119.170 119.070 0.129 0.000 2.823 731 H HA 0.623 5.184 4.556 0.008 0.000 0.332 731 H C -0.787 174.628 175.328 0.145 0.000 0.980 731 H CA -0.784 55.337 56.048 0.122 0.000 1.286 731 H CB 0.965 30.745 29.762 0.031 0.000 1.541 731 H HN 0.554 nan 8.280 nan 0.000 0.521 732 R N 3.904 124.492 120.500 0.147 0.000 2.371 732 R HA 0.338 4.683 4.340 0.009 0.000 0.312 732 R C -0.585 175.792 176.300 0.128 0.000 0.980 732 R CA 0.113 56.335 56.100 0.204 0.000 0.867 732 R CB 1.667 32.126 30.300 0.265 0.000 1.163 732 R HN 0.955 nan 8.270 nan 0.000 0.492 733 Q N 1.474 121.356 119.800 0.137 0.000 2.439 733 Q HA -0.186 4.159 4.340 0.009 0.000 0.361 733 Q C 0.811 176.735 176.000 -0.127 0.000 1.408 733 Q CA 1.382 57.232 55.803 0.079 0.000 1.052 733 Q CB -2.603 26.200 28.738 0.109 0.000 1.233 733 Q HN 1.312 nan 8.270 nan 0.000 0.347 734 G N -0.391 108.296 108.800 -0.188 0.000 2.175 734 G HA2 -0.245 3.720 3.960 0.009 0.000 0.265 734 G HA3 -0.245 3.720 3.960 0.009 0.000 0.265 734 G C 0.066 174.510 174.900 -0.760 0.000 0.979 734 G CA 0.707 45.562 45.100 -0.409 0.000 0.663 734 G HN 1.742 nan 8.290 nan 0.000 0.533 735 H N -0.620 118.197 119.070 -0.422 0.000 2.529 735 H HA 0.541 5.103 4.556 0.009 0.000 0.348 735 H C 0.251 175.291 175.328 -0.481 0.000 1.079 735 H CA -0.744 55.081 56.048 -0.371 0.000 1.198 735 H CB 1.327 30.965 29.762 -0.207 0.000 1.521 735 H HN 0.198 nan 8.280 nan 0.000 0.514 736 I N 3.517 123.885 120.570 -0.335 0.000 2.396 736 I HA 0.195 4.370 4.170 0.009 0.000 0.292 736 I C -0.629 175.238 176.117 -0.417 0.000 0.999 736 I CA -0.370 60.807 61.300 -0.206 0.000 1.310 736 I CB 0.593 38.569 38.000 -0.040 0.000 1.404 736 I HN 0.365 nan 8.210 nan 0.000 0.496 737 Y N 5.106 125.491 120.300 0.142 0.000 2.512 737 Y HA 0.473 5.029 4.550 0.011 0.000 0.348 737 Y C -0.094 175.900 175.900 0.157 0.000 0.990 737 Y CA -0.895 57.280 58.100 0.125 0.000 1.033 737 Y CB 2.039 40.530 38.460 0.052 0.000 1.259 737 Y HN 0.428 nan 8.280 nan 0.000 0.461 738 M N 3.724 123.486 119.600 0.269 0.000 2.055 738 M HA 0.359 4.845 4.480 0.009 0.000 0.347 738 M C -1.221 175.112 176.300 0.055 0.000 1.123 738 M CA -0.273 55.062 55.300 0.057 0.000 1.035 738 M CB 0.422 33.112 32.600 0.151 0.000 1.484 738 M HN 0.591 nan 8.290 nan 0.000 0.428 739 E N 6.582 126.749 120.200 -0.056 0.000 2.130 739 E HA 0.406 4.762 4.350 0.009 0.000 0.284 739 E C -0.989 175.504 176.600 -0.178 0.000 1.018 739 E CA 0.035 56.381 56.400 -0.089 0.000 0.817 739 E CB 1.501 31.137 29.700 -0.106 0.000 1.078 739 E HN 0.796 nan 8.360 nan 0.000 0.396 740 M N 2.021 121.558 119.600 -0.104 0.000 2.690 740 M HA 0.343 4.829 4.480 0.009 0.000 0.302 740 M C -0.099 176.173 176.300 -0.046 0.000 1.234 740 M CA -0.866 54.382 55.300 -0.086 0.000 0.853 740 M CB 2.247 34.963 32.600 0.194 0.000 1.748 740 M HN 0.187 nan 8.290 nan 0.000 0.469 741 N N 1.090 119.781 118.700 -0.015 0.000 2.399 741 N HA 0.434 5.179 4.740 0.009 0.000 0.284 741 N C -2.253 173.367 175.510 0.183 0.000 1.025 741 N CA -0.198 52.866 53.050 0.023 0.000 0.885 741 N CB 1.269 39.710 38.487 -0.077 0.000 1.339 741 N HN 0.359 nan 8.380 nan 0.000 0.487 742 F N 1.201 121.050 119.950 -0.168 0.000 2.427 742 F HA 0.417 4.949 4.527 0.009 0.000 0.346 742 F C 0.605 176.333 175.800 -0.119 0.000 1.120 742 F CA -0.454 57.449 58.000 -0.161 0.000 1.033 742 F CB 1.910 40.750 39.000 -0.266 0.000 1.126 742 F HN 0.164 nan 8.300 nan 0.000 0.462 743 T N 2.777 117.357 114.554 0.043 0.000 2.861 743 T HA 0.206 4.562 4.350 0.009 0.000 0.287 743 T C -0.623 174.097 174.700 0.034 0.000 1.003 743 T CA -0.802 61.312 62.100 0.024 0.000 0.977 743 T CB 1.324 70.180 68.868 -0.019 0.000 0.996 743 T HN 0.355 nan 8.240 nan 0.000 0.448 744 N N 2.295 121.032 118.700 0.061 0.000 2.469 744 N HA 0.183 4.929 4.740 0.009 0.000 0.239 744 N C 0.310 175.840 175.510 0.033 0.000 1.053 744 N CA -0.330 52.763 53.050 0.071 0.000 0.937 744 N CB 0.490 39.045 38.487 0.113 0.000 1.163 744 N HN 0.472 nan 8.380 nan 0.000 0.509 745 K N 1.363 121.768 120.400 0.007 0.000 2.446 745 K HA 0.279 4.604 4.320 0.009 0.000 0.203 745 K C 0.220 176.823 176.600 0.004 0.000 1.027 745 K CA -0.328 55.957 56.287 -0.003 0.000 1.166 745 K CB 0.614 33.100 32.500 -0.023 0.000 0.869 745 K HN 0.482 nan 8.250 nan 0.000 0.504 746 A N 0.425 123.257 122.820 0.020 0.000 2.298 746 A HA 0.466 4.791 4.320 0.009 0.000 0.302 746 A C 0.560 178.166 177.584 0.036 0.000 1.177 746 A CA -0.511 51.542 52.037 0.027 0.000 0.912 746 A CB 0.409 19.433 19.000 0.040 0.000 1.331 746 A HN 0.239 nan 8.150 nan 0.000 0.504 747 L N -0.789 120.457 121.223 0.038 0.000 2.769 747 L HA 0.186 4.532 4.340 0.009 0.000 0.240 747 L C -0.305 176.593 176.870 0.047 0.000 1.163 747 L CA 0.134 54.996 54.840 0.036 0.000 0.962 747 L CB -0.081 41.992 42.059 0.024 0.000 1.258 747 L HN 0.638 nan 8.230 nan 0.000 0.513 748 Q N -0.632 119.212 119.800 0.074 0.000 2.351 748 Q HA 0.321 4.666 4.340 0.009 0.000 0.273 748 Q C -0.298 175.816 176.000 0.190 0.000 1.077 748 Q CA -0.729 55.142 55.803 0.113 0.000 0.843 748 Q CB 1.132 29.946 28.738 0.127 0.000 1.367 748 Q HN 0.090 nan 8.270 nan 0.000 0.449 749 H N 0.264 119.352 119.070 0.030 0.000 2.707 749 H HA 0.422 4.984 4.556 0.010 0.000 0.359 749 H C -0.824 174.528 175.328 0.040 0.000 1.113 749 H CA -0.253 55.820 56.048 0.043 0.000 1.422 749 H CB 0.407 30.191 29.762 0.037 0.000 1.443 749 H HN 0.566 nan 8.280 nan 0.000 0.591 750 M N 2.775 122.374 119.600 -0.002 0.000 2.294 750 M HA 0.354 4.839 4.480 0.009 0.000 0.335 750 M C -0.182 175.988 176.300 -0.218 0.000 1.079 750 M CA -0.483 54.739 55.300 -0.128 0.000 0.982 750 M CB 2.196 34.829 32.600 0.055 0.000 1.651 750 M HN 0.974 nan 8.290 nan 0.000 0.437 751 T N -2.861 111.449 114.554 -0.407 0.000 2.716 751 T HA 0.475 4.831 4.350 0.009 0.000 0.286 751 T C -0.511 173.967 174.700 -0.371 0.000 1.052 751 T CA -0.765 61.160 62.100 -0.292 0.000 1.024 751 T CB 1.289 69.979 68.868 -0.296 0.000 1.349 751 T HN 0.719 nan 8.240 nan 0.000 0.525 752 D N -0.380 119.928 120.400 -0.153 0.000 2.772 752 D HA -0.134 4.512 4.640 0.009 0.000 0.233 752 D C -0.788 175.452 176.300 -0.099 0.000 1.143 752 D CA 0.576 54.512 54.000 -0.106 0.000 0.700 752 D CB -1.790 38.934 40.800 -0.127 0.000 1.076 752 D HN 0.487 nan 8.370 nan 0.000 0.430 753 F N 0.711 120.684 119.950 0.038 0.000 2.529 753 F HA 0.399 4.931 4.527 0.009 0.000 0.365 753 F C 1.229 177.069 175.800 0.067 0.000 1.102 753 F CA 0.541 58.597 58.000 0.093 0.000 1.271 753 F CB 0.838 39.913 39.000 0.124 0.000 1.120 753 F HN 0.118 nan 8.300 nan 0.000 0.579 754 A N 4.427 127.415 122.820 0.280 0.000 2.606 754 A HA 0.824 5.150 4.320 0.009 0.000 0.293 754 A C -1.711 175.977 177.584 0.173 0.000 1.082 754 A CA -0.633 51.500 52.037 0.161 0.000 0.685 754 A CB 1.595 20.637 19.000 0.070 0.000 1.284 754 A HN 0.735 nan 8.150 nan 0.000 0.408 755 I N 0.135 120.766 120.570 0.102 0.000 2.827 755 I HA 0.602 4.777 4.170 0.009 0.000 0.298 755 I C -1.226 174.868 176.117 -0.038 0.000 1.235 755 I CA -0.383 60.971 61.300 0.090 0.000 1.021 755 I CB 2.202 40.304 38.000 0.171 0.000 1.259 755 I HN 1.010 nan 8.210 nan 0.000 0.427 756 Q N 4.832 124.615 119.800 -0.027 0.000 2.462 756 Q HA 0.542 4.887 4.340 0.009 0.000 0.285 756 Q C -2.157 173.904 176.000 0.102 0.000 1.035 756 Q CA -0.784 54.953 55.803 -0.109 0.000 0.799 756 Q CB 2.369 31.084 28.738 -0.038 0.000 1.452 756 Q HN 0.396 nan 8.270 nan 0.000 0.404 757 F N 0.587 120.536 119.950 -0.003 0.000 2.522 757 F HA 0.482 5.014 4.527 0.008 0.000 0.324 757 F C 0.565 176.356 175.800 -0.014 0.000 1.077 757 F CA -1.545 56.442 58.000 -0.023 0.000 0.944 757 F CB 1.331 40.327 39.000 -0.007 0.000 1.175 757 F HN 0.598 nan 8.300 nan 0.000 0.468 758 N N 1.179 119.983 118.700 0.173 0.000 2.399 758 N HA 0.060 4.806 4.740 0.009 0.000 0.250 758 N C -0.351 175.210 175.510 0.085 0.000 1.272 758 N CA -0.147 52.955 53.050 0.088 0.000 0.928 758 N CB 0.617 39.122 38.487 0.030 0.000 1.158 758 N HN 0.472 nan 8.380 nan 0.000 0.463 759 K N 1.034 121.461 120.400 0.045 0.000 2.436 759 K HA 0.023 4.349 4.320 0.009 0.000 0.275 759 K C -0.233 176.369 176.600 0.004 0.000 0.999 759 K CA 0.197 56.502 56.287 0.029 0.000 0.980 759 K CB 0.090 32.594 32.500 0.006 0.000 0.919 759 K HN 0.708 nan 8.250 nan 0.000 0.484 760 N N -1.546 117.150 118.700 -0.006 0.000 2.732 760 N HA 0.144 4.889 4.740 0.009 0.000 0.259 760 N C -0.196 175.259 175.510 -0.092 0.000 1.402 760 N CA -0.905 52.121 53.050 -0.040 0.000 0.829 760 N CB 1.163 39.636 38.487 -0.022 0.000 1.495 760 N HN 0.157 nan 8.380 nan 0.000 0.511 761 S N -0.817 114.780 115.700 -0.172 0.000 2.399 761 S HA -0.019 4.457 4.470 0.009 0.000 0.231 761 S C 0.344 174.566 174.600 -0.630 0.000 1.022 761 S CA 1.144 59.092 58.200 -0.421 0.000 0.983 761 S CB -0.615 62.234 63.200 -0.585 0.000 0.803 761 S HN 0.537 nan 8.310 nan 0.000 0.480 762 F N 0.556 120.469 119.950 -0.063 0.000 2.654 762 F HA 0.393 4.925 4.527 0.009 0.000 0.303 762 F C 1.540 177.329 175.800 -0.019 0.000 1.099 762 F CA -0.238 57.735 58.000 -0.045 0.000 1.270 762 F CB -0.036 38.927 39.000 -0.061 0.000 1.024 762 F HN 0.221 nan 8.300 nan 0.000 0.548 763 G N 1.248 110.090 108.800 0.069 0.000 2.249 763 G HA2 -0.271 3.695 3.960 0.009 0.000 0.273 763 G HA3 -0.271 3.695 3.960 0.009 0.000 0.273 763 G C 0.033 175.000 174.900 0.112 0.000 1.036 763 G CA 0.109 45.251 45.100 0.070 0.000 0.824 763 G HN 0.160 nan 8.290 nan 0.000 0.504 764 V N 1.228 121.232 119.914 0.151 0.000 2.521 764 V HA 0.547 4.673 4.120 0.009 0.000 0.286 764 V C 0.966 177.256 176.094 0.327 0.000 1.034 764 V CA 0.720 63.144 62.300 0.207 0.000 1.045 764 V CB 0.612 32.539 31.823 0.173 0.000 0.974 764 V HN 0.637 nan 8.190 nan 0.000 0.480 765 I N 3.088 123.809 120.570 0.251 0.000 2.994 765 I HA 0.673 4.848 4.170 0.009 0.000 0.306 765 I C -3.003 173.100 176.117 -0.022 0.000 1.195 765 I CA -2.997 58.359 61.300 0.092 0.000 1.001 765 I CB 2.385 40.384 38.000 -0.002 0.000 1.244 765 I HN 0.290 nan 8.210 nan 0.000 0.437 766 P HA 0.125 nan 4.420 nan 0.000 0.271 766 P C 0.327 177.567 177.300 -0.100 0.000 1.216 766 P CA -0.241 62.745 63.100 -0.190 0.000 0.776 766 P CB 0.931 32.446 31.700 -0.309 0.000 0.881 767 S N 0.191 115.859 115.700 -0.054 0.000 2.517 767 S HA 0.127 4.602 4.470 0.009 0.000 0.214 767 S C 0.616 175.190 174.600 -0.044 0.000 0.991 767 S CA 0.442 58.615 58.200 -0.044 0.000 0.906 767 S CB -0.654 62.522 63.200 -0.040 0.000 0.789 767 S HN 0.614 nan 8.310 nan 0.000 0.513 768 T N -1.480 113.047 114.554 -0.045 0.000 2.816 768 T HA 0.679 5.035 4.350 0.009 0.000 0.299 768 T C -3.466 171.211 174.700 -0.039 0.000 1.230 768 T CA -1.764 60.314 62.100 -0.036 0.000 1.007 768 T CB 0.654 69.507 68.868 -0.025 0.000 1.289 768 T HN -0.099 nan 8.240 nan 0.000 0.508 769 P HA 0.302 nan 4.420 nan 0.000 0.268 769 P C -0.650 176.641 177.300 -0.016 0.000 1.208 769 P CA -0.700 62.388 63.100 -0.020 0.000 0.777 769 P CB 0.177 31.871 31.700 -0.011 0.000 0.875 770 L N 2.090 123.311 121.223 -0.002 0.000 2.410 770 L HA 0.323 4.668 4.340 0.009 0.000 0.273 770 L C 0.303 177.146 176.870 -0.045 0.000 1.144 770 L CA -0.057 54.773 54.840 -0.016 0.000 0.863 770 L CB -0.329 41.748 42.059 0.030 0.000 1.140 770 L HN 0.454 nan 8.230 nan 0.000 0.463 771 A N 7.797 130.566 122.820 -0.086 0.000 3.091 771 A HA 0.448 4.774 4.320 0.009 0.000 0.264 771 A C -0.058 177.446 177.584 -0.133 0.000 1.673 771 A CA -0.235 51.750 52.037 -0.086 0.000 1.362 771 A CB -1.183 17.772 19.000 -0.075 0.000 1.137 771 A HN 0.654 nan 8.150 nan 0.000 0.617 772 I N 0.304 120.805 120.570 -0.114 0.000 2.420 772 I HA 0.132 4.308 4.170 0.009 0.000 0.282 772 I C 0.848 176.958 176.117 -0.012 0.000 1.019 772 I CA -0.441 60.783 61.300 -0.127 0.000 1.130 772 I CB 1.350 39.202 38.000 -0.248 0.000 1.262 772 I HN 0.583 nan 8.210 nan 0.000 0.454 773 H N 2.909 121.968 119.070 -0.018 0.000 2.740 773 H HA 0.186 4.748 4.556 0.009 0.000 0.265 773 H C 0.769 176.110 175.328 0.022 0.000 0.978 773 H CA 0.682 56.734 56.048 0.006 0.000 1.198 773 H CB 0.683 30.439 29.762 -0.009 0.000 1.467 773 H HN 0.741 nan 8.280 nan 0.000 0.511 774 T N -1.015 113.554 114.554 0.024 0.000 2.932 774 T HA 0.550 4.906 4.350 0.009 0.000 0.289 774 T C -2.890 171.849 174.700 0.065 0.000 1.039 774 T CA -2.087 60.035 62.100 0.036 0.000 1.024 774 T CB 1.909 70.791 68.868 0.022 0.000 1.090 774 T HN 0.113 nan 8.240 nan 0.000 0.496 775 P HA 0.262 nan 4.420 nan 0.000 0.268 775 P C -0.897 176.470 177.300 0.111 0.000 1.205 775 P CA -0.622 62.522 63.100 0.072 0.000 0.771 775 P CB 0.234 31.994 31.700 0.100 0.000 0.858 776 L N 4.299 125.622 121.223 0.167 0.000 2.261 776 L HA 0.257 4.603 4.340 0.009 0.000 0.289 776 L C 0.055 177.016 176.870 0.153 0.000 1.059 776 L CA 0.009 54.946 54.840 0.162 0.000 0.816 776 L CB -0.151 42.057 42.059 0.249 0.000 1.191 776 L HN 0.283 nan 8.230 nan 0.000 0.431 777 M N 5.864 125.533 119.600 0.116 0.000 2.247 777 M HA 0.344 4.829 4.480 0.009 0.000 0.326 777 M C -2.036 174.319 176.300 0.092 0.000 1.134 777 M CA -1.742 53.626 55.300 0.113 0.000 1.136 777 M CB 0.169 32.817 32.600 0.080 0.000 1.454 777 M HN 0.330 nan 8.290 nan 0.000 0.467 778 P HA -0.008 nan 4.420 nan 0.000 0.261 778 P C -0.252 177.072 177.300 0.041 0.000 1.173 778 P CA 0.840 63.975 63.100 0.059 0.000 0.760 778 P CB 0.234 31.963 31.700 0.048 0.000 0.783 779 N N -0.849 117.870 118.700 0.032 0.000 2.972 779 N HA -0.184 4.561 4.740 0.009 0.000 0.225 779 N C -0.154 175.367 175.510 0.017 0.000 0.883 779 N CA 1.122 54.183 53.050 0.018 0.000 1.010 779 N CB -1.606 36.888 38.487 0.012 0.000 1.052 779 N HN 0.592 nan 8.380 nan 0.000 0.598 780 Q N 0.140 119.958 119.800 0.030 0.000 2.306 780 Q HA 0.533 4.879 4.340 0.009 0.000 0.241 780 Q C -0.200 175.812 176.000 0.020 0.000 0.948 780 Q CA 0.044 55.861 55.803 0.023 0.000 0.886 780 Q CB 1.472 30.230 28.738 0.033 0.000 1.227 780 Q HN 0.176 nan 8.270 nan 0.000 0.457 781 S N 2.268 117.969 115.700 0.002 0.000 2.672 781 S HA 0.603 5.079 4.470 0.009 0.000 0.291 781 S C -0.951 173.631 174.600 -0.030 0.000 1.145 781 S CA -0.740 57.456 58.200 -0.007 0.000 1.013 781 S CB 0.339 63.527 63.200 -0.019 0.000 1.017 781 S HN 0.538 nan 8.310 nan 0.000 0.487 782 I N 0.856 121.399 120.570 -0.045 0.000 2.740 782 I HA 0.722 4.898 4.170 0.009 0.000 0.303 782 I C -1.024 175.019 176.117 -0.123 0.000 1.044 782 I CA -0.921 60.321 61.300 -0.098 0.000 1.064 782 I CB 1.875 39.785 38.000 -0.151 0.000 1.249 782 I HN 0.287 nan 8.210 nan 0.000 0.433 783 D N 3.756 124.075 120.400 -0.135 0.000 2.177 783 D HA 0.583 5.229 4.640 0.009 0.000 0.247 783 D C -0.787 175.396 176.300 -0.196 0.000 1.063 783 D CA -0.082 53.832 54.000 -0.143 0.000 0.867 783 D CB 2.448 43.176 40.800 -0.120 0.000 1.168 783 D HN 0.338 nan 8.370 nan 0.000 0.445 784 V N 1.836 121.618 119.914 -0.219 0.000 2.577 784 V HA 0.321 4.446 4.120 0.009 0.000 0.303 784 V C -0.271 175.736 176.094 -0.145 0.000 1.042 784 V CA -0.730 61.417 62.300 -0.255 0.000 0.872 784 V CB 2.017 33.547 31.823 -0.488 0.000 0.998 784 V HN 0.449 nan 8.190 nan 0.000 0.423 785 S N 5.442 121.077 115.700 -0.108 0.000 2.461 785 S HA 0.554 5.029 4.470 0.009 0.000 0.322 785 S C -0.534 174.113 174.600 0.079 0.000 1.063 785 S CA -0.320 57.859 58.200 -0.034 0.000 1.120 785 S CB 0.967 64.080 63.200 -0.144 0.000 0.968 785 S HN 0.573 nan 8.310 nan 0.000 0.467 786 L N 6.829 128.142 121.223 0.151 0.000 2.262 786 L HA 0.502 4.848 4.340 0.009 0.000 0.288 786 L C -2.479 174.517 176.870 0.210 0.000 1.035 786 L CA -1.998 52.936 54.840 0.157 0.000 0.820 786 L CB 0.700 42.850 42.059 0.152 0.000 1.204 786 L HN 0.264 nan 8.230 nan 0.000 0.424 787 P HA 0.183 nan 4.420 nan 0.000 0.276 787 P C -1.118 176.149 177.300 -0.057 0.000 1.230 787 P CA 0.032 63.071 63.100 -0.101 0.000 0.776 787 P CB 0.911 32.552 31.700 -0.099 0.000 0.888 788 L N 2.927 124.100 121.223 -0.084 0.000 2.319 788 L HA 0.577 4.923 4.340 0.009 0.000 0.267 788 L C 0.602 177.472 176.870 0.000 0.000 1.011 788 L CA -0.822 54.043 54.840 0.041 0.000 0.818 788 L CB 1.844 44.019 42.059 0.193 0.000 1.316 788 L HN 0.457 nan 8.230 nan 0.000 0.432 789 N N -2.066 116.659 118.700 0.042 0.000 2.902 789 N HA 0.369 5.114 4.740 0.009 0.000 0.268 789 N C -0.384 175.166 175.510 0.066 0.000 1.450 789 N CA -0.560 52.512 53.050 0.036 0.000 0.819 789 N CB 1.307 39.806 38.487 0.020 0.000 1.540 789 N HN 0.478 nan 8.380 nan 0.000 0.545 790 T N -2.377 112.212 114.554 0.058 0.000 3.269 790 T HA 0.310 4.666 4.350 0.009 0.000 0.269 790 T C 0.544 175.280 174.700 0.061 0.000 0.993 790 T CA -0.392 61.753 62.100 0.076 0.000 0.909 790 T CB -0.920 67.999 68.868 0.085 0.000 1.115 790 T HN 0.423 nan 8.240 nan 0.000 0.543 791 L N 0.743 121.993 121.223 0.046 0.000 2.611 791 L HA 0.408 4.754 4.340 0.009 0.000 0.229 791 L C 1.543 178.431 176.870 0.029 0.000 1.137 791 L CA -0.444 54.416 54.840 0.032 0.000 0.901 791 L CB -0.275 41.797 42.059 0.022 0.000 1.098 791 L HN 0.488 nan 8.230 nan 0.000 0.456 792 G N -0.043 108.781 108.800 0.040 0.000 2.537 792 G HA2 0.453 4.419 3.960 0.009 0.000 0.297 792 G HA3 0.453 4.419 3.960 0.009 0.000 0.297 792 G C -2.607 172.309 174.900 0.028 0.000 1.310 792 G CA -1.114 44.007 45.100 0.034 0.000 1.027 792 G HN -0.112 nan 8.290 nan 0.000 0.505 793 P HA 0.252 nan 4.420 nan 0.000 0.268 793 P C -0.546 176.756 177.300 0.003 0.000 1.205 793 P CA -0.261 62.844 63.100 0.010 0.000 0.771 793 P CB 1.140 32.846 31.700 0.009 0.000 0.858 794 V N 5.021 124.925 119.914 -0.017 0.000 2.398 794 V HA 0.451 4.576 4.120 0.009 0.000 0.286 794 V C 0.204 176.265 176.094 -0.055 0.000 1.026 794 V CA -0.040 62.232 62.300 -0.046 0.000 0.868 794 V CB 0.775 32.559 31.823 -0.064 0.000 0.982 794 V HN 0.516 nan 8.190 nan 0.000 0.443 795 M N 4.367 123.927 119.600 -0.068 0.000 2.326 795 M HA 0.435 4.920 4.480 0.009 0.000 0.292 795 M C -0.614 175.627 176.300 -0.099 0.000 1.081 795 M CA -0.615 54.645 55.300 -0.068 0.000 0.919 795 M CB 2.608 35.181 32.600 -0.044 0.000 1.634 795 M HN 0.491 nan 8.290 nan 0.000 0.451 796 K N 3.889 124.226 120.400 -0.105 0.000 2.378 796 K HA 0.360 4.685 4.320 0.009 0.000 0.288 796 K C -0.787 175.756 176.600 -0.094 0.000 1.057 796 K CA 0.078 56.288 56.287 -0.128 0.000 0.971 796 K CB 0.644 33.076 32.500 -0.113 0.000 0.975 796 K HN 0.633 nan 8.250 nan 0.000 0.475 797 M N 2.649 122.185 119.600 -0.106 0.000 2.573 797 M HA 0.248 4.733 4.480 0.009 0.000 0.309 797 M C -0.399 175.870 176.300 -0.053 0.000 1.202 797 M CA -0.743 54.514 55.300 -0.073 0.000 0.975 797 M CB 1.504 34.057 32.600 -0.078 0.000 1.600 797 M HN 0.550 nan 8.290 nan 0.000 0.479 798 E N 2.322 122.509 120.200 -0.021 0.000 2.244 798 E HA 0.519 4.874 4.350 0.009 0.000 0.260 798 E C -2.559 174.057 176.600 0.027 0.000 0.884 798 E CA -1.675 54.736 56.400 0.018 0.000 0.777 798 E CB 1.200 30.916 29.700 0.026 0.000 1.197 798 E HN 0.252 nan 8.360 nan 0.000 0.416 799 P HA 0.086 nan 4.420 nan 0.000 0.274 799 P C 0.665 177.954 177.300 -0.018 0.000 1.246 799 P CA -0.569 62.600 63.100 0.116 0.000 0.795 799 P CB 0.737 32.564 31.700 0.212 0.000 1.006 800 L N 1.358 122.501 121.223 -0.132 0.000 2.129 800 L HA -0.187 4.158 4.340 0.009 0.000 0.212 800 L C 1.406 178.108 176.870 -0.279 0.000 1.087 800 L CA 1.992 56.640 54.840 -0.319 0.000 0.757 800 L CB -0.861 40.873 42.059 -0.541 0.000 0.896 800 L HN 0.480 nan 8.230 nan 0.000 0.434 801 N N -1.539 116.963 118.700 -0.330 0.000 2.268 801 N HA -0.007 4.738 4.740 0.009 0.000 0.204 801 N C 0.125 175.565 175.510 -0.117 0.000 1.124 801 N CA -0.140 52.812 53.050 -0.164 0.000 0.838 801 N CB -0.835 37.537 38.487 -0.192 0.000 0.994 801 N HN 0.255 nan 8.380 nan 0.000 0.489 802 N N 0.765 119.410 118.700 -0.093 0.000 2.530 802 N HA 0.266 5.011 4.740 0.009 0.000 0.273 802 N C -1.336 174.099 175.510 -0.126 0.000 1.173 802 N CA -0.404 52.593 53.050 -0.088 0.000 0.967 802 N CB 0.677 39.132 38.487 -0.053 0.000 1.109 802 N HN 0.249 nan 8.380 nan 0.000 0.453 803 L N 2.282 123.401 121.223 -0.173 0.000 2.404 803 L HA 0.411 4.757 4.340 0.009 0.000 0.272 803 L C -0.929 175.788 176.870 -0.256 0.000 0.980 803 L CA -0.398 54.296 54.840 -0.244 0.000 0.836 803 L CB 1.540 43.379 42.059 -0.367 0.000 1.238 803 L HN 0.563 nan 8.230 nan 0.000 0.408 804 Q N 3.301 122.987 119.800 -0.190 0.000 2.256 804 Q HA 0.683 5.029 4.340 0.009 0.000 0.254 804 Q C -1.133 174.756 176.000 -0.185 0.000 0.916 804 Q CA -0.487 55.217 55.803 -0.164 0.000 0.932 804 Q CB 2.237 30.935 28.738 -0.066 0.000 1.207 804 Q HN 0.525 nan 8.270 nan 0.000 0.426 805 V N 0.991 120.705 119.914 -0.335 0.000 2.823 805 V HA 0.833 4.959 4.120 0.009 0.000 0.312 805 V C -0.860 175.083 176.094 -0.252 0.000 1.072 805 V CA -0.940 61.148 62.300 -0.354 0.000 0.937 805 V CB 1.950 33.193 31.823 -0.967 0.000 1.013 805 V HN 0.808 nan 8.190 nan 0.000 0.430 806 A N 3.270 126.048 122.820 -0.070 0.000 2.343 806 A HA 0.868 5.194 4.320 0.009 0.000 0.308 806 A C -1.139 176.420 177.584 -0.042 0.000 1.092 806 A CA -0.525 51.428 52.037 -0.138 0.000 0.751 806 A CB 1.624 20.576 19.000 -0.081 0.000 1.203 806 A HN 0.676 nan 8.150 nan 0.000 0.452 807 V N 3.080 123.003 119.914 0.015 0.000 2.540 807 V HA 0.487 4.613 4.120 0.009 0.000 0.302 807 V C 0.033 176.213 176.094 0.144 0.000 1.035 807 V CA -0.654 61.758 62.300 0.187 0.000 0.873 807 V CB 1.811 33.846 31.823 0.353 0.000 0.992 807 V HN 0.904 nan 8.190 nan 0.000 0.428 808 K N 3.907 124.376 120.400 0.115 0.000 2.203 808 K HA 0.604 4.929 4.320 0.009 0.000 0.251 808 K C -0.820 175.783 176.600 0.006 0.000 0.944 808 K CA -0.457 55.825 56.287 -0.009 0.000 0.829 808 K CB 1.936 34.399 32.500 -0.062 0.000 1.125 808 K HN 0.943 nan 8.250 nan 0.000 0.430 809 N N 0.535 119.161 118.700 -0.125 0.000 3.439 809 N HA 0.106 4.852 4.740 0.009 0.000 0.343 809 N C 0.189 175.556 175.510 -0.238 0.000 1.597 809 N CA -0.583 52.247 53.050 -0.366 0.000 0.733 809 N CB -0.208 37.913 38.487 -0.610 0.000 1.973 809 N HN 0.579 nan 8.380 nan 0.000 0.646 810 N N -0.384 118.165 118.700 -0.251 0.000 2.515 810 N HA 0.019 4.765 4.740 0.009 0.000 0.185 810 N C 0.871 176.328 175.510 -0.088 0.000 1.109 810 N CA 0.583 53.542 53.050 -0.152 0.000 0.903 810 N CB 0.045 38.439 38.487 -0.155 0.000 0.969 810 N HN 0.603 nan 8.380 nan 0.000 0.450 811 I N -0.792 119.741 120.570 -0.062 0.000 2.512 811 I HA 0.075 4.250 4.170 0.009 0.000 0.247 811 I C 0.383 176.458 176.117 -0.070 0.000 1.094 811 I CA 0.671 61.970 61.300 -0.002 0.000 1.427 811 I CB 0.077 38.139 38.000 0.103 0.000 1.149 811 I HN -0.004 nan 8.210 nan 0.000 0.438 812 D N -1.570 118.706 120.400 -0.206 0.000 2.792 812 D HA 0.304 4.950 4.640 0.009 0.000 0.335 812 D C -1.440 174.368 176.300 -0.821 0.000 1.353 812 D CA -0.247 53.452 54.000 -0.501 0.000 0.839 812 D CB 2.128 42.552 40.800 -0.626 0.000 1.396 812 D HN -0.314 nan 8.370 nan 0.000 0.479 813 V N 1.577 120.985 119.914 -0.843 0.000 2.483 813 V HA 0.620 4.746 4.120 0.009 0.000 0.295 813 V C -0.533 174.928 176.094 -1.055 0.000 1.035 813 V CA -0.424 61.405 62.300 -0.785 0.000 0.896 813 V CB 1.005 32.555 31.823 -0.454 0.000 0.986 813 V HN 0.322 nan 8.190 nan 0.000 0.447 814 F N 3.134 122.869 119.950 -0.358 0.000 2.563 814 F HA 0.736 5.268 4.527 0.009 0.000 0.316 814 F C -0.612 174.925 175.800 -0.439 0.000 1.076 814 F CA -0.981 56.873 58.000 -0.244 0.000 0.921 814 F CB 1.708 40.692 39.000 -0.026 0.000 1.209 814 F HN 0.318 nan 8.300 nan 0.000 0.462 815 Y N 1.985 122.463 120.300 0.297 0.000 2.462 815 Y HA 0.687 5.242 4.550 0.009 0.000 0.346 815 Y C -0.541 175.507 175.900 0.246 0.000 0.976 815 Y CA -1.391 56.807 58.100 0.163 0.000 1.044 815 Y CB 2.005 40.510 38.460 0.075 0.000 1.230 815 Y HN 0.509 nan 8.280 nan 0.000 0.455 816 F N -0.843 119.228 119.950 0.201 0.000 2.741 816 F HA 0.855 5.388 4.527 0.010 0.000 0.313 816 F C -1.145 174.655 175.800 0.001 0.000 1.153 816 F CA -1.228 56.824 58.000 0.087 0.000 0.931 816 F CB 1.293 40.330 39.000 0.061 0.000 1.335 816 F HN 0.368 nan 8.300 nan 0.000 0.460 817 S N 0.538 116.346 115.700 0.180 0.000 2.599 817 S HA 0.940 5.415 4.470 0.009 0.000 0.294 817 S C -0.778 173.788 174.600 -0.056 0.000 1.094 817 S CA -0.239 57.942 58.200 -0.032 0.000 0.931 817 S CB 1.332 64.513 63.200 -0.032 0.000 1.093 817 S HN 1.903 nan 8.310 nan 0.000 0.488 818 C N 0.398 119.562 119.300 -0.227 0.000 3.288 818 C HA 0.757 5.223 4.460 0.009 0.000 0.318 818 C C -1.297 173.594 174.990 -0.165 0.000 1.356 818 C CA -1.146 57.680 59.018 -0.320 0.000 1.359 818 C CB -0.229 26.910 27.740 -1.001 0.000 1.688 818 C HN 0.952 nan 8.230 nan 0.000 0.467 819 L N 2.054 123.253 121.223 -0.040 0.000 2.287 819 L HA 0.542 4.888 4.340 0.009 0.000 0.287 819 L C -0.161 176.663 176.870 -0.076 0.000 1.022 819 L CA -0.562 54.260 54.840 -0.030 0.000 0.814 819 L CB 1.245 43.330 42.059 0.045 0.000 1.217 819 L HN 0.618 nan 8.230 nan 0.000 0.420 820 I N 5.448 125.846 120.570 -0.287 0.000 2.396 820 I HA 0.173 4.348 4.170 0.009 0.000 0.289 820 I C -1.915 173.999 176.117 -0.339 0.000 1.056 820 I CA -1.779 59.157 61.300 -0.607 0.000 1.365 820 I CB 0.720 38.305 38.000 -0.692 0.000 1.407 820 I HN 0.303 nan 8.210 nan 0.000 0.509 821 P HA 0.102 nan 4.420 nan 0.000 0.271 821 P C 0.699 177.832 177.300 -0.278 0.000 1.226 821 P CA -0.153 62.859 63.100 -0.146 0.000 0.765 821 P CB 0.806 32.476 31.700 -0.049 0.000 0.835 822 L N 2.264 123.329 121.223 -0.263 0.000 2.362 822 L HA -0.148 4.198 4.340 0.009 0.000 0.219 822 L C 2.197 178.568 176.870 -0.832 0.000 1.134 822 L CA 0.982 55.583 54.840 -0.398 0.000 0.807 822 L CB -0.806 41.161 42.059 -0.155 0.000 0.927 822 L HN 0.485 nan 8.230 nan 0.000 0.447 823 N N 1.133 119.228 118.700 -1.007 0.000 2.289 823 N HA -0.152 4.593 4.740 0.009 0.000 0.184 823 N C 1.611 176.611 175.510 -0.851 0.000 1.016 823 N CA 1.746 53.832 53.050 -1.606 0.000 0.872 823 N CB -0.785 37.234 38.487 -0.780 0.000 0.973 823 N HN 0.380 nan 8.380 nan 0.000 0.433 824 V N -1.677 117.973 119.914 -0.440 0.000 3.078 824 V HA 0.043 4.168 4.120 0.009 0.000 0.265 824 V C 1.849 177.905 176.094 -0.063 0.000 1.122 824 V CA 0.929 63.145 62.300 -0.141 0.000 1.141 824 V CB -0.811 31.006 31.823 -0.009 0.000 0.735 824 V HN 0.190 nan 8.190 nan 0.000 0.498 825 L N -0.937 120.143 121.223 -0.239 0.000 2.667 825 L HA 0.371 4.717 4.340 0.009 0.000 0.232 825 L C 0.215 177.140 176.870 0.091 0.000 1.138 825 L CA -0.211 54.566 54.840 -0.106 0.000 0.921 825 L CB -0.131 41.748 42.059 -0.300 0.000 1.180 825 L HN 0.207 nan 8.230 nan 0.000 0.487 826 F N 1.858 121.725 119.950 -0.138 0.000 2.421 826 F HA 0.229 4.761 4.527 0.009 0.000 0.358 826 F C 0.749 176.477 175.800 -0.120 0.000 1.115 826 F CA -1.485 56.434 58.000 -0.135 0.000 1.160 826 F CB 0.398 39.309 39.000 -0.148 0.000 1.123 826 F HN -0.267 nan 8.300 nan 0.000 0.508 827 V N 0.850 120.831 119.914 0.113 0.000 3.083 827 V HA 0.262 4.388 4.120 0.009 0.000 0.306 827 V C 1.118 177.288 176.094 0.127 0.000 1.077 827 V CA -0.235 62.123 62.300 0.097 0.000 1.073 827 V CB 1.359 33.200 31.823 0.030 0.000 1.081 827 V HN 0.716 nan 8.190 nan 0.000 0.474 828 E N 0.786 121.071 120.200 0.142 0.000 2.077 828 E HA -0.205 4.151 4.350 0.009 0.000 0.193 828 E C 1.144 177.845 176.600 0.169 0.000 0.989 828 E CA 1.544 58.056 56.400 0.186 0.000 0.800 828 E CB -0.478 29.307 29.700 0.141 0.000 0.746 828 E HN 1.010 nan 8.360 nan 0.000 0.452 829 D N -0.556 119.887 120.400 0.073 0.000 2.713 829 D HA 0.246 4.891 4.640 0.009 0.000 0.229 829 D C 0.214 176.518 176.300 0.007 0.000 1.136 829 D CA 0.422 54.434 54.000 0.019 0.000 1.010 829 D CB -0.087 40.724 40.800 0.019 0.000 1.084 829 D HN 0.314 nan 8.370 nan 0.000 0.495 830 G N 1.566 110.404 108.800 0.063 0.000 3.863 830 G HA2 0.022 3.987 3.960 0.009 0.000 0.290 830 G HA3 0.022 3.987 3.960 0.009 0.000 0.290 830 G C 0.415 175.541 174.900 0.377 0.000 1.018 830 G CA -0.487 44.709 45.100 0.160 0.000 0.824 830 G HN 0.193 nan 8.290 nan 0.000 0.507 831 K N 1.249 121.627 120.400 -0.038 0.000 2.299 831 K HA 0.507 4.833 4.320 0.009 0.000 0.268 831 K C 0.244 176.904 176.600 0.100 0.000 1.075 831 K CA -0.641 55.571 56.287 -0.127 0.000 0.936 831 K CB 0.520 32.632 32.500 -0.647 0.000 1.228 831 K HN 0.083 nan 8.250 nan 0.000 0.454 832 M N 2.916 122.617 119.600 0.168 0.000 2.243 832 M HA 0.067 4.553 4.480 0.009 0.000 0.341 832 M C -0.178 176.131 176.300 0.014 0.000 1.130 832 M CA 0.235 55.534 55.300 -0.002 0.000 1.162 832 M CB 0.695 33.238 32.600 -0.096 0.000 1.497 832 M HN 0.569 nan 8.290 nan 0.000 0.456 833 E N 1.802 121.993 120.200 -0.014 0.000 2.373 833 E HA 0.023 4.378 4.350 0.009 0.000 0.267 833 E C 0.649 177.256 176.600 0.013 0.000 1.032 833 E CA -0.041 56.353 56.400 -0.008 0.000 0.889 833 E CB 0.866 30.558 29.700 -0.014 0.000 0.984 833 E HN 0.570 nan 8.360 nan 0.000 0.425 834 R N 1.896 122.391 120.500 -0.008 0.000 2.113 834 R HA -0.301 4.044 4.340 0.009 0.000 0.244 834 R C 1.846 178.169 176.300 0.038 0.000 1.142 834 R CA 2.063 58.156 56.100 -0.012 0.000 0.953 834 R CB 0.022 30.291 30.300 -0.051 0.000 0.860 834 R HN 0.526 nan 8.270 nan 0.000 0.438 835 Q N -0.431 119.374 119.800 0.009 0.000 2.045 835 Q HA -0.157 4.189 4.340 0.009 0.000 0.206 835 Q C 2.124 178.130 176.000 0.010 0.000 0.991 835 Q CA 1.918 57.723 55.803 0.003 0.000 0.851 835 Q CB -0.487 28.245 28.738 -0.010 0.000 0.911 835 Q HN 0.185 nan 8.270 nan 0.000 0.418 836 V N 0.264 120.175 119.914 -0.004 0.000 2.407 836 V HA -0.223 3.903 4.120 0.009 0.000 0.248 836 V C 1.881 177.952 176.094 -0.038 0.000 1.055 836 V CA 1.693 63.964 62.300 -0.048 0.000 1.049 836 V CB -0.650 31.116 31.823 -0.096 0.000 0.662 836 V HN 0.288 nan 8.190 nan 0.000 0.455 837 F N 0.240 120.120 119.950 -0.117 0.000 2.095 837 F HA -0.213 4.320 4.527 0.010 0.000 0.298 837 F C 2.087 177.884 175.800 -0.004 0.000 1.104 837 F CA 1.786 59.745 58.000 -0.067 0.000 1.232 837 F CB -0.264 38.710 39.000 -0.043 0.000 0.987 837 F HN 0.077 nan 8.300 nan 0.000 0.475 838 L N 0.422 121.759 121.223 0.191 0.000 2.046 838 L HA -0.089 4.256 4.340 0.009 0.000 0.208 838 L C 2.547 179.432 176.870 0.025 0.000 1.077 838 L CA 1.999 56.887 54.840 0.080 0.000 0.747 838 L CB -1.362 40.715 42.059 0.031 0.000 0.896 838 L HN 0.218 nan 8.230 nan 0.000 0.432 839 A N -2.131 120.687 122.820 -0.003 0.000 1.930 839 A HA -0.161 4.165 4.320 0.009 0.000 0.217 839 A C 2.253 179.811 177.584 -0.044 0.000 1.175 839 A CA 2.090 54.115 52.037 -0.020 0.000 0.627 839 A CB -0.921 18.061 19.000 -0.031 0.000 0.815 839 A HN 0.465 nan 8.150 nan 0.000 0.443 840 T N -1.417 113.077 114.554 -0.101 0.000 2.812 840 T HA -0.149 4.206 4.350 0.009 0.000 0.264 840 T C 1.641 176.261 174.700 -0.133 0.000 1.042 840 T CA 0.943 62.952 62.100 -0.153 0.000 1.140 840 T CB -0.342 68.369 68.868 -0.263 0.000 0.870 840 T HN 0.668 nan 8.240 nan 0.000 0.445 841 W N 2.704 123.788 121.300 -0.360 0.000 2.318 841 W HA -0.185 4.481 4.660 0.010 0.000 0.313 841 W C 1.794 178.219 176.519 -0.156 0.000 1.221 841 W CA 1.535 58.700 57.345 -0.300 0.000 1.266 841 W CB -0.305 28.947 29.460 -0.348 0.000 1.150 841 W HN 0.284 nan 8.180 nan 0.000 0.496 842 K N -0.314 120.183 120.400 0.162 0.000 2.097 842 K HA -0.209 4.117 4.320 0.009 0.000 0.205 842 K C 1.659 178.256 176.600 -0.004 0.000 1.050 842 K CA 1.859 58.205 56.287 0.098 0.000 0.938 842 K CB -0.572 31.975 32.500 0.079 0.000 0.718 842 K HN -0.005 nan 8.250 nan 0.000 0.442 843 D N 0.766 121.145 120.400 -0.035 0.000 2.144 843 D HA -0.068 4.577 4.640 0.009 0.000 0.199 843 D C 0.201 176.453 176.300 -0.079 0.000 0.984 843 D CA 0.567 54.536 54.000 -0.052 0.000 0.834 843 D CB 0.103 40.871 40.800 -0.055 0.000 0.955 843 D HN 0.030 nan 8.370 nan 0.000 0.465 844 I N 1.572 122.064 120.570 -0.131 0.000 2.618 844 I HA 0.090 4.266 4.170 0.009 0.000 0.284 844 I C -1.986 174.036 176.117 -0.158 0.000 1.146 844 I CA -1.698 59.506 61.300 -0.161 0.000 1.425 844 I CB 0.710 38.563 38.000 -0.244 0.000 1.383 844 I HN -0.058 nan 8.210 nan 0.000 0.562 845 P HA -0.001 nan 4.420 nan 0.000 0.262 845 P C 0.031 177.260 177.300 -0.118 0.000 1.182 845 P CA 0.131 63.177 63.100 -0.091 0.000 0.761 845 P CB 0.403 32.064 31.700 -0.065 0.000 0.795 846 N N 2.596 121.243 118.700 -0.088 0.000 2.205 846 N HA -0.178 4.567 4.740 0.009 0.000 0.186 846 N C 1.415 176.877 175.510 -0.080 0.000 1.015 846 N CA 1.162 54.161 53.050 -0.083 0.000 0.862 846 N CB -0.419 38.051 38.487 -0.029 0.000 0.986 846 N HN 0.623 nan 8.380 nan 0.000 0.429 847 E N -0.091 120.070 120.200 -0.064 0.000 2.333 847 E HA -0.126 4.229 4.350 0.009 0.000 0.198 847 E C 0.664 177.223 176.600 -0.069 0.000 1.007 847 E CA 0.915 57.281 56.400 -0.057 0.000 0.845 847 E CB -0.251 29.423 29.700 -0.043 0.000 0.766 847 E HN 0.231 nan 8.360 nan 0.000 0.507 848 N N 1.188 119.834 118.700 -0.092 0.000 2.409 848 N HA -0.047 4.699 4.740 0.009 0.000 0.179 848 N C 0.103 175.547 175.510 -0.110 0.000 1.032 848 N CA 0.413 53.409 53.050 -0.091 0.000 0.898 848 N CB 0.057 38.480 38.487 -0.106 0.000 0.971 848 N HN 0.342 nan 8.380 nan 0.000 0.441 849 E N 0.783 120.894 120.200 -0.147 0.000 2.417 849 E HA 0.094 4.450 4.350 0.009 0.000 0.261 849 E C -0.782 175.766 176.600 -0.086 0.000 1.000 849 E CA 0.138 56.452 56.400 -0.144 0.000 0.919 849 E CB 0.285 29.902 29.700 -0.137 0.000 0.955 849 E HN 0.135 nan 8.360 nan 0.000 0.455 850 L N 4.026 125.218 121.223 -0.051 0.000 2.381 850 L HA 0.361 4.706 4.340 0.009 0.000 0.268 850 L C -0.728 176.017 176.870 -0.209 0.000 0.997 850 L CA -0.915 53.834 54.840 -0.152 0.000 0.818 850 L CB 2.094 44.096 42.059 -0.095 0.000 1.310 850 L HN 0.513 nan 8.230 nan 0.000 0.416 851 Q N 2.039 121.537 119.800 -0.503 0.000 2.312 851 Q HA 0.723 5.068 4.340 0.009 0.000 0.263 851 Q C -1.560 173.945 176.000 -0.824 0.000 0.995 851 Q CA -0.126 55.440 55.803 -0.396 0.000 0.853 851 Q CB 2.333 30.945 28.738 -0.211 0.000 1.300 851 Q HN 0.270 nan 8.270 nan 0.000 0.448 852 F N -0.036 119.778 119.950 -0.225 0.000 2.613 852 F HA 0.465 4.997 4.527 0.008 0.000 0.314 852 F C -0.299 175.359 175.800 -0.236 0.000 1.075 852 F CA -1.087 56.659 58.000 -0.423 0.000 0.945 852 F CB 1.735 40.228 39.000 -0.844 0.000 1.310 852 F HN 0.180 nan 8.300 nan 0.000 0.467 853 Q N 2.361 122.148 119.800 -0.021 0.000 2.348 853 Q HA 0.398 4.743 4.340 0.009 0.000 0.265 853 Q C -0.641 175.501 176.000 0.236 0.000 0.998 853 Q CA -0.498 55.359 55.803 0.091 0.000 0.831 853 Q CB 2.625 31.388 28.738 0.041 0.000 1.251 853 Q HN 0.791 nan 8.270 nan 0.000 0.456 854 I N 1.750 122.449 120.570 0.215 0.000 2.294 854 I HA 0.176 4.351 4.170 0.009 0.000 0.295 854 I C -0.414 175.695 176.117 -0.013 0.000 1.098 854 I CA -0.284 61.114 61.300 0.164 0.000 1.277 854 I CB 0.217 38.316 38.000 0.166 0.000 1.434 854 I HN 0.212 nan 8.210 nan 0.000 0.498 855 K N 5.467 125.872 120.400 0.008 0.000 2.298 855 K HA 0.091 4.417 4.320 0.009 0.000 0.280 855 K C 0.305 176.828 176.600 -0.128 0.000 1.032 855 K CA -0.207 56.052 56.287 -0.047 0.000 0.958 855 K CB 0.621 33.128 32.500 0.012 0.000 0.978 855 K HN 0.671 nan 8.250 nan 0.000 0.472 856 E N 0.906 121.000 120.200 -0.176 0.000 2.246 856 E HA -0.230 4.125 4.350 0.009 0.000 0.211 856 E C -1.586 174.766 176.600 -0.413 0.000 1.278 856 E CA 0.218 56.500 56.400 -0.196 0.000 0.694 856 E CB -1.249 28.444 29.700 -0.012 0.000 1.166 856 E HN 0.587 nan 8.360 nan 0.000 0.370 857 C N 2.494 121.313 119.300 -0.802 0.000 2.411 857 C HA 0.626 5.092 4.460 0.009 0.000 0.330 857 C C 0.460 174.791 174.990 -1.099 0.000 1.224 857 C CA -0.410 58.100 59.018 -0.847 0.000 1.770 857 C CB 0.981 28.110 27.740 -1.018 0.000 2.297 857 C HN 0.650 nan 8.230 nan 0.000 0.507 858 H N 4.096 123.099 119.070 -0.112 0.000 3.182 858 H HA 0.223 4.785 4.556 0.010 0.000 0.254 858 H C -0.248 175.140 175.328 0.100 0.000 1.197 858 H CA -0.023 56.044 56.048 0.032 0.000 1.061 858 H CB 0.058 29.822 29.762 0.002 0.000 1.722 858 H HN 0.474 nan 8.280 nan 0.000 0.662 859 L N 1.748 123.073 121.223 0.169 0.000 2.439 859 L HA 0.102 4.448 4.340 0.009 0.000 0.269 859 L C 0.683 177.664 176.870 0.184 0.000 1.179 859 L CA -0.255 54.679 54.840 0.156 0.000 0.828 859 L CB 0.436 42.565 42.059 0.117 0.000 1.106 859 L HN 0.060 nan 8.230 nan 0.000 0.467 860 N N 0.902 119.664 118.700 0.104 0.000 2.467 860 N HA 0.144 4.890 4.740 0.009 0.000 0.262 860 N C 0.785 176.310 175.510 0.025 0.000 1.234 860 N CA 0.213 53.298 53.050 0.059 0.000 0.952 860 N CB 1.319 39.829 38.487 0.038 0.000 1.158 860 N HN 0.724 nan 8.380 nan 0.000 0.463 861 A N 1.035 123.843 122.820 -0.021 0.000 1.917 861 A HA -0.237 4.089 4.320 0.009 0.000 0.219 861 A C 1.645 179.217 177.584 -0.020 0.000 1.182 861 A CA 2.054 54.062 52.037 -0.047 0.000 0.633 861 A CB -0.566 18.392 19.000 -0.071 0.000 0.819 861 A HN 0.854 nan 8.150 nan 0.000 0.448 862 D N -0.632 119.763 120.400 -0.009 0.000 2.123 862 D HA -0.156 4.490 4.640 0.009 0.000 0.196 862 D C 1.610 177.910 176.300 0.000 0.000 0.992 862 D CA 2.080 56.078 54.000 -0.003 0.000 0.833 862 D CB -1.212 39.589 40.800 0.002 0.000 0.954 862 D HN 0.327 nan 8.370 nan 0.000 0.455 863 T N 0.269 114.828 114.554 0.009 0.000 2.904 863 T HA -0.019 4.337 4.350 0.009 0.000 0.267 863 T C 2.197 176.896 174.700 -0.002 0.000 1.059 863 T CA 0.856 62.961 62.100 0.008 0.000 1.137 863 T CB -0.157 68.725 68.868 0.023 0.000 0.879 863 T HN 0.039 nan 8.240 nan 0.000 0.467 864 V N 1.412 121.331 119.914 0.007 0.000 2.307 864 V HA -0.157 3.969 4.120 0.009 0.000 0.245 864 V C 2.704 178.772 176.094 -0.044 0.000 1.045 864 V CA 1.751 64.047 62.300 -0.005 0.000 1.024 864 V CB -0.730 31.113 31.823 0.034 0.000 0.651 864 V HN 0.420 nan 8.190 nan 0.000 0.449 865 S N 0.604 116.287 115.700 -0.028 0.000 2.382 865 S HA -0.191 4.285 4.470 0.009 0.000 0.228 865 S C 2.229 176.806 174.600 -0.039 0.000 1.027 865 S CA 1.734 59.916 58.200 -0.031 0.000 0.991 865 S CB -0.333 62.860 63.200 -0.012 0.000 0.823 865 S HN 0.829 nan 8.310 nan 0.000 0.469 866 S N 1.575 117.258 115.700 -0.028 0.000 2.387 866 S HA 0.026 4.501 4.470 0.009 0.000 0.226 866 S C 1.676 176.249 174.600 -0.045 0.000 1.026 866 S CA 0.652 58.837 58.200 -0.025 0.000 0.972 866 S CB -0.274 62.920 63.200 -0.009 0.000 0.814 866 S HN 0.401 nan 8.310 nan 0.000 0.477 867 K N 1.042 121.408 120.400 -0.056 0.000 2.025 867 K HA 0.141 4.466 4.320 0.009 0.000 0.207 867 K C 2.170 178.705 176.600 -0.107 0.000 1.049 867 K CA 1.317 57.562 56.287 -0.071 0.000 0.933 867 K CB -0.484 31.968 32.500 -0.078 0.000 0.714 867 K HN 0.326 nan 8.250 nan 0.000 0.438 868 L N 1.231 122.365 121.223 -0.148 0.000 2.046 868 L HA -0.216 4.130 4.340 0.009 0.000 0.208 868 L C 2.876 179.633 176.870 -0.190 0.000 1.077 868 L CA 1.111 55.834 54.840 -0.195 0.000 0.747 868 L CB -0.415 41.502 42.059 -0.236 0.000 0.896 868 L HN 0.314 nan 8.230 nan 0.000 0.432 869 Q N 0.457 120.153 119.800 -0.172 0.000 2.135 869 Q HA -0.231 4.114 4.340 0.009 0.000 0.204 869 Q C 1.725 177.614 176.000 -0.185 0.000 0.981 869 Q CA 1.506 57.173 55.803 -0.226 0.000 0.856 869 Q CB -0.182 28.500 28.738 -0.092 0.000 0.902 869 Q HN 0.502 nan 8.270 nan 0.000 0.425 870 N N 0.977 119.615 118.700 -0.104 0.000 2.520 870 N HA -0.071 4.674 4.740 0.009 0.000 0.185 870 N C 0.399 175.865 175.510 -0.073 0.000 1.068 870 N CA 0.625 53.638 53.050 -0.062 0.000 0.911 870 N CB -0.057 38.411 38.487 -0.031 0.000 0.961 870 N HN 0.312 nan 8.380 nan 0.000 0.446 871 N N 0.829 119.467 118.700 -0.104 0.000 2.282 871 N HA 0.072 4.818 4.740 0.009 0.000 0.240 871 N C -0.597 174.876 175.510 -0.062 0.000 1.182 871 N CA -0.121 52.884 53.050 -0.075 0.000 0.874 871 N CB 0.407 38.881 38.487 -0.021 0.000 1.126 871 N HN -0.009 nan 8.380 nan 0.000 0.516 872 N N 0.158 118.722 118.700 -0.226 0.000 2.725 872 N HA -0.135 4.611 4.740 0.009 0.000 0.249 872 N C -0.868 174.354 175.510 -0.480 0.000 1.103 872 N CA 0.492 53.305 53.050 -0.395 0.000 0.707 872 N CB -1.486 36.961 38.487 -0.067 0.000 1.043 872 N HN 0.040 nan 8.380 nan 0.000 0.553 873 V N 1.652 121.301 119.914 -0.442 0.000 2.311 873 V HA 0.303 4.428 4.120 0.009 0.000 0.275 873 V C 0.052 175.937 176.094 -0.349 0.000 1.022 873 V CA -0.627 61.505 62.300 -0.279 0.000 0.830 873 V CB 0.267 32.021 31.823 -0.116 0.000 1.012 873 V HN 0.062 nan 8.190 nan 0.000 0.452 874 Y N 1.856 122.200 120.300 0.072 0.000 2.308 874 Y HA 0.404 4.960 4.550 0.009 0.000 0.329 874 Y C 1.130 177.060 175.900 0.051 0.000 1.111 874 Y CA -0.473 57.665 58.100 0.064 0.000 1.179 874 Y CB 1.251 39.761 38.460 0.084 0.000 1.201 874 Y HN 0.449 nan 8.280 nan 0.000 0.483 875 T N 5.005 119.652 114.554 0.155 0.000 2.729 875 T HA 0.168 4.524 4.350 0.009 0.000 0.296 875 T C 0.976 175.701 174.700 0.042 0.000 0.928 875 T CA -0.203 61.938 62.100 0.070 0.000 1.045 875 T CB 0.341 69.229 68.868 0.033 0.000 0.902 875 T HN 0.443 nan 8.240 nan 0.000 0.500 876 I N 2.342 122.881 120.570 -0.051 0.000 2.731 876 I HA 0.351 4.526 4.170 0.009 0.000 0.260 876 I C 1.262 177.303 176.117 -0.127 0.000 1.138 876 I CA 0.313 61.537 61.300 -0.127 0.000 1.461 876 I CB -0.833 36.949 38.000 -0.363 0.000 1.128 876 I HN 0.643 nan 8.210 nan 0.000 0.438 877 A N 0.396 123.150 122.820 -0.111 0.000 2.612 877 A HA 0.627 4.953 4.320 0.009 0.000 0.293 877 A C -0.648 176.954 177.584 0.031 0.000 1.075 877 A CA -0.667 51.338 52.037 -0.053 0.000 0.680 877 A CB 1.730 20.663 19.000 -0.111 0.000 1.279 877 A HN 0.035 nan 8.150 nan 0.000 0.411 878 K N 0.734 121.148 120.400 0.024 0.000 2.378 878 K HA 0.738 5.063 4.320 0.009 0.000 0.252 878 K C -1.114 175.510 176.600 0.040 0.000 0.931 878 K CA -0.696 55.608 56.287 0.029 0.000 0.794 878 K CB 1.646 34.140 32.500 -0.010 0.000 1.181 878 K HN 0.575 nan 8.250 nan 0.000 0.425 879 R N 2.269 122.807 120.500 0.064 0.000 2.437 879 R HA 0.311 4.657 4.340 0.009 0.000 0.310 879 R C -1.308 174.999 176.300 0.013 0.000 0.955 879 R CA -0.765 55.364 56.100 0.049 0.000 0.851 879 R CB 1.033 31.398 30.300 0.109 0.000 1.161 879 R HN 0.755 nan 8.270 nan 0.000 0.446 880 N N 2.711 121.410 118.700 -0.001 0.000 2.422 880 N HA 0.305 5.051 4.740 0.009 0.000 0.266 880 N C -1.583 173.924 175.510 -0.005 0.000 1.007 880 N CA -0.303 52.742 53.050 -0.010 0.000 0.941 880 N CB 1.229 39.709 38.487 -0.011 0.000 1.115 880 N HN 0.238 nan 8.380 nan 0.000 0.492 881 V N 3.855 123.765 119.914 -0.007 0.000 2.385 881 V HA 0.246 4.372 4.120 0.009 0.000 0.277 881 V C -0.294 175.797 176.094 -0.005 0.000 1.012 881 V CA -0.720 61.578 62.300 -0.003 0.000 0.832 881 V CB 0.409 32.233 31.823 0.003 0.000 1.028 881 V HN 0.889 nan 8.190 nan 0.000 0.436 882 E N 3.484 123.682 120.200 -0.004 0.000 2.228 882 E HA -0.290 4.065 4.350 0.009 0.000 0.213 882 E C 1.318 177.916 176.600 -0.003 0.000 1.282 882 E CA 0.669 57.068 56.400 -0.002 0.000 0.707 882 E CB -1.223 28.477 29.700 -0.000 0.000 1.150 882 E HN 1.420 nan 8.360 nan 0.000 0.362 883 G N -0.241 108.555 108.800 -0.006 0.000 2.336 883 G HA2 -0.377 3.588 3.960 0.009 0.000 0.233 883 G HA3 -0.377 3.588 3.960 0.009 0.000 0.233 883 G C 0.274 175.165 174.900 -0.015 0.000 1.053 883 G CA 0.356 45.452 45.100 -0.006 0.000 0.625 883 G HN 0.350 nan 8.290 nan 0.000 0.511 884 Q N 1.444 121.232 119.800 -0.020 0.000 2.327 884 Q HA 0.418 4.764 4.340 0.009 0.000 0.254 884 Q C -0.905 175.063 176.000 -0.053 0.000 0.952 884 Q CA 0.066 55.846 55.803 -0.038 0.000 0.884 884 Q CB 0.779 29.498 28.738 -0.031 0.000 1.224 884 Q HN 0.415 nan 8.270 nan 0.000 0.422 885 D N 2.647 122.993 120.400 -0.090 0.000 2.217 885 D HA 0.336 4.982 4.640 0.009 0.000 0.243 885 D C -0.462 175.755 176.300 -0.138 0.000 1.054 885 D CA -0.261 53.678 54.000 -0.101 0.000 0.838 885 D CB 1.260 41.988 40.800 -0.119 0.000 1.162 885 D HN 0.256 nan 8.370 nan 0.000 0.472 886 M N 2.854 122.380 119.600 -0.124 0.000 2.134 886 M HA 0.376 4.861 4.480 0.009 0.000 0.310 886 M C -0.636 175.476 176.300 -0.313 0.000 0.966 886 M CA -0.497 54.666 55.300 -0.228 0.000 0.922 886 M CB 1.378 33.904 32.600 -0.123 0.000 1.537 886 M HN 0.144 nan 8.290 nan 0.000 0.424 887 L N 3.665 124.645 121.223 -0.405 0.000 2.307 887 L HA 0.537 4.883 4.340 0.009 0.000 0.284 887 L C -1.176 175.374 176.870 -0.533 0.000 1.023 887 L CA -0.767 53.891 54.840 -0.303 0.000 0.810 887 L CB 1.175 43.148 42.059 -0.143 0.000 1.231 887 L HN 0.514 nan 8.230 nan 0.000 0.423 888 Y N 1.877 122.096 120.300 -0.134 0.000 2.335 888 Y HA 0.488 5.044 4.550 0.009 0.000 0.338 888 Y C -0.073 175.686 175.900 -0.236 0.000 0.977 888 Y CA -0.511 57.448 58.100 -0.235 0.000 1.114 888 Y CB 1.767 39.915 38.460 -0.521 0.000 1.182 888 Y HN 0.502 nan 8.280 nan 0.000 0.463 889 Q N 1.633 121.500 119.800 0.111 0.000 2.389 889 Q HA 0.675 5.021 4.340 0.009 0.000 0.277 889 Q C -1.188 175.070 176.000 0.430 0.000 1.082 889 Q CA -1.099 54.823 55.803 0.199 0.000 0.810 889 Q CB 2.799 31.669 28.738 0.221 0.000 1.374 889 Q HN 0.720 nan 8.270 nan 0.000 0.422 890 S N 1.787 117.733 115.700 0.409 0.000 2.568 890 S HA 0.895 5.371 4.470 0.009 0.000 0.293 890 S C -0.958 173.896 174.600 0.423 0.000 1.089 890 S CA -0.739 57.770 58.200 0.513 0.000 0.945 890 S CB 1.566 65.127 63.200 0.601 0.000 1.077 890 S HN 0.539 nan 8.310 nan 0.000 0.485 891 L N -1.350 120.085 121.223 0.353 0.000 2.568 891 L HA 0.755 5.100 4.340 0.009 0.000 0.257 891 L C -1.326 175.518 176.870 -0.044 0.000 1.024 891 L CA -0.770 54.113 54.840 0.071 0.000 0.854 891 L CB 0.995 42.847 42.059 -0.346 0.000 1.460 891 L HN 1.062 nan 8.230 nan 0.000 0.409 892 K N 1.639 121.879 120.400 -0.266 0.000 2.535 892 K HA 0.673 4.999 4.320 0.009 0.000 0.250 892 K C -1.363 175.082 176.600 -0.258 0.000 0.948 892 K CA -0.632 55.352 56.287 -0.505 0.000 0.796 892 K CB 2.329 34.198 32.500 -1.051 0.000 1.216 892 K HN 0.802 nan 8.250 nan 0.000 0.432 893 L N 2.224 123.339 121.223 -0.179 0.000 2.468 893 L HA 0.202 4.548 4.340 0.009 0.000 0.254 893 L C 1.985 178.832 176.870 -0.039 0.000 1.171 893 L CA -0.311 54.507 54.840 -0.037 0.000 0.809 893 L CB 0.913 42.990 42.059 0.030 0.000 1.155 893 L HN 0.879 nan 8.230 nan 0.000 0.473 894 T N -2.494 112.068 114.554 0.013 0.000 2.881 894 T HA -0.152 4.204 4.350 0.009 0.000 0.270 894 T C 1.198 175.926 174.700 0.048 0.000 1.068 894 T CA 1.297 63.415 62.100 0.030 0.000 1.131 894 T CB -0.532 68.363 68.868 0.046 0.000 0.871 894 T HN 0.741 nan 8.240 nan 0.000 0.479 895 N N 1.514 120.274 118.700 0.099 0.000 2.398 895 N HA 0.230 4.975 4.740 0.009 0.000 0.188 895 N C 1.486 177.012 175.510 0.027 0.000 1.122 895 N CA 0.640 53.744 53.050 0.090 0.000 0.866 895 N CB -0.392 38.187 38.487 0.152 0.000 0.970 895 N HN 0.637 nan 8.380 nan 0.000 0.462 896 G N -0.074 108.704 108.800 -0.037 0.000 2.176 896 G HA2 -0.238 3.728 3.960 0.009 0.000 0.232 896 G HA3 -0.238 3.728 3.960 0.009 0.000 0.232 896 G C -0.159 174.654 174.900 -0.145 0.000 0.986 896 G CA 0.026 45.062 45.100 -0.106 0.000 0.643 896 G HN 0.367 nan 8.290 nan 0.000 0.522 897 I N 0.841 121.374 120.570 -0.063 0.000 2.471 897 I HA 0.283 4.458 4.170 0.009 0.000 0.286 897 I C 0.619 176.701 176.117 -0.057 0.000 1.079 897 I CA -0.454 60.853 61.300 0.012 0.000 1.398 897 I CB 0.342 38.394 38.000 0.086 0.000 1.403 897 I HN 0.162 nan 8.210 nan 0.000 0.530 898 W N 7.171 128.492 121.300 0.035 0.000 2.261 898 W HA 0.411 5.072 4.660 0.002 0.000 0.323 898 W C -0.461 176.065 176.519 0.012 0.000 1.243 898 W CA -0.349 57.012 57.345 0.026 0.000 1.210 898 W CB 0.684 30.158 29.460 0.024 0.000 1.149 898 W HN 0.169 nan 8.180 nan 0.000 0.562 899 I N 3.850 124.598 120.570 0.296 0.000 2.466 899 I HA 0.306 4.482 4.170 0.009 0.000 0.289 899 I C -0.395 175.882 176.117 0.266 0.000 1.026 899 I CA -1.264 60.147 61.300 0.186 0.000 1.078 899 I CB 0.906 38.953 38.000 0.079 0.000 1.249 899 I HN 0.131 nan 8.210 nan 0.000 0.429 900 L N 5.089 126.443 121.223 0.219 0.000 2.334 900 L HA 0.943 5.288 4.340 0.009 0.000 0.275 900 L C 0.062 177.210 176.870 0.462 0.000 1.036 900 L CA -0.737 54.322 54.840 0.365 0.000 0.807 900 L CB 1.633 43.780 42.059 0.147 0.000 1.231 900 L HN 0.737 nan 8.230 nan 0.000 0.438 901 A N 1.991 125.199 122.820 0.647 0.000 2.549 901 A HA 0.593 4.918 4.320 0.009 0.000 0.297 901 A C -1.261 176.585 177.584 0.436 0.000 1.061 901 A CA -0.529 51.792 52.037 0.474 0.000 0.690 901 A CB 2.061 21.219 19.000 0.264 0.000 1.287 901 A HN 0.731 nan 8.150 nan 0.000 0.402 902 E N 1.592 121.953 120.200 0.269 0.000 2.185 902 E HA 0.503 4.858 4.350 0.009 0.000 0.261 902 E C -1.964 174.579 176.600 -0.096 0.000 0.879 902 E CA -0.588 55.743 56.400 -0.114 0.000 0.756 902 E CB 1.298 30.953 29.700 -0.074 0.000 1.152 902 E HN 0.582 nan 8.360 nan 0.000 0.416 903 L N 5.126 126.243 121.223 -0.178 0.000 2.272 903 L HA 0.425 4.771 4.340 0.009 0.000 0.289 903 L C -0.659 176.106 176.870 -0.175 0.000 1.032 903 L CA -0.312 54.471 54.840 -0.095 0.000 0.810 903 L CB 1.104 43.173 42.059 0.017 0.000 1.205 903 L HN 0.507 nan 8.230 nan 0.000 0.422 904 R N 6.135 126.563 120.500 -0.121 0.000 2.265 904 R HA 0.554 4.899 4.340 0.009 0.000 0.328 904 R C -1.397 174.782 176.300 -0.201 0.000 0.969 904 R CA -0.512 55.504 56.100 -0.140 0.000 0.832 904 R CB 0.672 30.933 30.300 -0.065 0.000 1.139 904 R HN 0.743 nan 8.270 nan 0.000 0.457 905 I N 4.807 125.191 120.570 -0.310 0.000 2.339 905 I HA 0.222 4.398 4.170 0.009 0.000 0.290 905 I C -0.145 175.872 176.117 -0.167 0.000 0.994 905 I CA -0.544 60.479 61.300 -0.462 0.000 1.191 905 I CB 1.875 39.460 38.000 -0.693 0.000 1.343 905 I HN 0.499 nan 8.210 nan 0.000 0.458 906 Q N 7.448 127.226 119.800 -0.038 0.000 2.306 906 Q HA 0.487 4.832 4.340 0.009 0.000 0.265 906 Q C -2.435 173.598 176.000 0.054 0.000 1.022 906 Q CA -2.002 53.809 55.803 0.013 0.000 0.853 906 Q CB 1.906 30.664 28.738 0.033 0.000 1.327 906 Q HN 0.339 nan 8.270 nan 0.000 0.449 907 P HA 0.027 nan 4.420 nan 0.000 0.276 907 P C 0.501 177.839 177.300 0.065 0.000 1.230 907 P CA 0.536 63.668 63.100 0.054 0.000 0.776 907 P CB 0.799 32.520 31.700 0.034 0.000 0.888 908 G N 1.809 110.657 108.800 0.080 0.000 2.220 908 G HA2 -0.263 3.702 3.960 0.009 0.000 0.269 908 G HA3 -0.263 3.702 3.960 0.009 0.000 0.269 908 G C 0.384 175.338 174.900 0.090 0.000 0.977 908 G CA 0.130 45.276 45.100 0.077 0.000 0.634 908 G HN 0.770 nan 8.290 nan 0.000 0.539 909 N N 0.780 119.544 118.700 0.106 0.000 2.424 909 N HA 0.480 5.226 4.740 0.009 0.000 0.271 909 N C -1.097 174.483 175.510 0.118 0.000 0.985 909 N CA -1.930 51.181 53.050 0.102 0.000 0.921 909 N CB 2.058 40.602 38.487 0.096 0.000 1.149 909 N HN 0.095 nan 8.380 nan 0.000 0.492 910 P HA 0.129 nan 4.420 nan 0.000 0.249 910 P C -0.826 176.326 177.300 -0.247 0.000 1.229 910 P CA 0.165 63.244 63.100 -0.035 0.000 0.788 910 P CB 0.398 32.168 31.700 0.116 0.000 1.072 911 N N 0.334 118.987 118.700 -0.079 0.000 2.342 911 N HA 0.240 4.985 4.740 0.009 0.000 0.293 911 N C -0.718 174.875 175.510 0.139 0.000 1.026 911 N CA -0.506 52.498 53.050 -0.076 0.000 0.857 911 N CB 0.798 39.281 38.487 -0.006 0.000 1.256 911 N HN -0.100 nan 8.380 nan 0.000 0.484 912 Y N 0.166 120.463 120.300 -0.004 0.000 2.334 912 Y HA 0.351 4.906 4.550 0.009 0.000 0.328 912 Y C 0.996 176.910 175.900 0.024 0.000 1.130 912 Y CA -0.788 57.319 58.100 0.011 0.000 1.163 912 Y CB 0.829 39.305 38.460 0.027 0.000 1.207 912 Y HN 0.226 nan 8.280 nan 0.000 0.471 913 T N 4.868 119.525 114.554 0.171 0.000 2.744 913 T HA 0.377 4.733 4.350 0.009 0.000 0.291 913 T C -0.712 174.034 174.700 0.078 0.000 0.957 913 T CA -0.436 61.721 62.100 0.095 0.000 1.002 913 T CB 0.310 69.208 68.868 0.051 0.000 0.919 913 T HN 0.348 nan 8.240 nan 0.000 0.468 914 L N 3.903 125.176 121.223 0.083 0.000 2.287 914 L HA 0.590 4.936 4.340 0.009 0.000 0.287 914 L C -0.351 176.596 176.870 0.129 0.000 1.022 914 L CA 0.075 54.939 54.840 0.039 0.000 0.814 914 L CB 1.271 43.282 42.059 -0.080 0.000 1.217 914 L HN 0.483 nan 8.230 nan 0.000 0.420 915 S N 6.110 121.893 115.700 0.138 0.000 2.449 915 S HA 0.709 5.184 4.470 0.009 0.000 0.310 915 S C -0.642 174.116 174.600 0.263 0.000 1.096 915 S CA -0.494 57.831 58.200 0.209 0.000 1.095 915 S CB 0.922 64.272 63.200 0.249 0.000 1.007 915 S HN 0.526 nan 8.310 nan 0.000 0.474 916 L N 3.368 124.724 121.223 0.222 0.000 2.365 916 L HA 0.589 4.934 4.340 0.009 0.000 0.273 916 L C -0.219 176.642 176.870 -0.015 0.000 1.000 916 L CA -0.639 54.292 54.840 0.152 0.000 0.819 916 L CB 1.757 43.921 42.059 0.175 0.000 1.284 916 L HN 0.374 nan 8.230 nan 0.000 0.418 917 K N 2.237 122.535 120.400 -0.170 0.000 2.345 917 K HA 0.661 4.986 4.320 0.009 0.000 0.255 917 K C -1.549 174.950 176.600 -0.168 0.000 0.934 917 K CA -0.456 55.618 56.287 -0.354 0.000 0.801 917 K CB 2.319 34.264 32.500 -0.924 0.000 1.137 917 K HN 0.588 nan 8.250 nan 0.000 0.424 918 C N 2.460 121.697 119.300 -0.106 0.000 2.985 918 C HA 0.365 4.830 4.460 0.009 0.000 0.332 918 C C 0.972 175.951 174.990 -0.020 0.000 1.164 918 C CA -0.654 58.356 59.018 -0.014 0.000 1.347 918 C CB 1.319 29.088 27.740 0.048 0.000 1.764 918 C HN 1.030 nan 8.230 nan 0.000 0.489 919 R N 2.426 122.932 120.500 0.010 0.000 2.280 919 R HA 0.111 4.457 4.340 0.009 0.000 0.207 919 R C 0.763 177.073 176.300 0.017 0.000 1.043 919 R CA 1.118 57.220 56.100 0.003 0.000 1.006 919 R CB 0.103 30.415 30.300 0.021 0.000 0.885 919 R HN 0.695 nan 8.270 nan 0.000 0.467 920 A N 1.535 124.378 122.820 0.039 0.000 2.978 920 A HA 0.297 4.622 4.320 0.009 0.000 0.341 920 A C -1.990 175.636 177.584 0.071 0.000 1.105 920 A CA -1.345 50.721 52.037 0.048 0.000 0.819 920 A CB 0.662 19.696 19.000 0.056 0.000 1.080 920 A HN -0.079 nan 8.150 nan 0.000 0.476 921 P HA -0.214 nan 4.420 nan 0.000 0.222 921 P C 1.136 178.510 177.300 0.123 0.000 1.147 921 P CA 1.216 64.361 63.100 0.075 0.000 0.790 921 P CB 0.235 31.957 31.700 0.038 0.000 0.780 922 E N 0.547 120.819 120.200 0.120 0.000 2.219 922 E HA -0.117 4.239 4.350 0.009 0.000 0.198 922 E C 1.798 178.571 176.600 0.289 0.000 0.998 922 E CA 1.146 57.649 56.400 0.172 0.000 0.818 922 E CB -1.519 28.258 29.700 0.128 0.000 0.741 922 E HN 0.138 nan 8.360 nan 0.000 0.477 923 V N 1.619 121.688 119.914 0.259 0.000 2.548 923 V HA -0.194 3.931 4.120 0.009 0.000 0.249 923 V C 2.479 178.777 176.094 0.339 0.000 1.055 923 V CA 1.563 64.069 62.300 0.344 0.000 1.065 923 V CB -0.507 31.469 31.823 0.255 0.000 0.681 923 V HN 0.233 nan 8.190 nan 0.000 0.462 924 S N -0.395 115.439 115.700 0.224 0.000 2.372 924 S HA -0.379 4.097 4.470 0.009 0.000 0.227 924 S C 2.000 176.561 174.600 -0.066 0.000 1.044 924 S CA 2.121 60.399 58.200 0.130 0.000 1.050 924 S CB -0.415 62.932 63.200 0.246 0.000 0.901 924 S HN 0.688 nan 8.310 nan 0.000 0.447 925 Q N -0.492 119.320 119.800 0.020 0.000 2.112 925 Q HA -0.209 4.137 4.340 0.009 0.000 0.206 925 Q C 1.697 177.560 176.000 -0.228 0.000 0.987 925 Q CA 1.765 57.483 55.803 -0.142 0.000 0.858 925 Q CB -0.194 28.447 28.738 -0.162 0.000 0.905 925 Q HN 0.714 nan 8.270 nan 0.000 0.420 926 Y N -0.451 119.880 120.300 0.052 0.000 2.373 926 Y HA -0.141 4.415 4.550 0.010 0.000 0.293 926 Y C 2.089 178.011 175.900 0.036 0.000 1.129 926 Y CA 0.334 58.463 58.100 0.049 0.000 1.226 926 Y CB 0.065 38.573 38.460 0.079 0.000 1.000 926 Y HN 0.174 nan 8.280 nan 0.000 0.549 927 I N -0.847 119.825 120.570 0.171 0.000 2.286 927 I HA -0.296 3.880 4.170 0.009 0.000 0.245 927 I C 2.291 178.460 176.117 0.088 0.000 1.104 927 I CA 1.367 62.781 61.300 0.190 0.000 1.397 927 I CB -1.498 36.576 38.000 0.124 0.000 1.072 927 I HN 0.270 nan 8.210 nan 0.000 0.417 928 Y N 2.447 122.575 120.300 -0.287 0.000 2.128 928 Y HA -0.293 4.262 4.550 0.009 0.000 0.284 928 Y C 2.663 178.488 175.900 -0.125 0.000 1.154 928 Y CA 1.888 59.748 58.100 -0.399 0.000 1.149 928 Y CB -0.680 37.179 38.460 -1.001 0.000 0.976 928 Y HN 0.231 nan 8.280 nan 0.000 0.505 929 Q N -0.714 118.834 119.800 -0.421 0.000 2.061 929 Q HA -0.193 4.153 4.340 0.009 0.000 0.204 929 Q C 2.429 178.283 176.000 -0.244 0.000 0.984 929 Q CA 2.132 57.673 55.803 -0.437 0.000 0.846 929 Q CB -0.519 28.125 28.738 -0.157 0.000 0.902 929 Q HN 0.478 nan 8.270 nan 0.000 0.421 930 V N -0.361 119.512 119.914 -0.068 0.000 2.788 930 V HA -0.179 3.946 4.120 0.009 0.000 0.251 930 V C 1.700 177.794 176.094 0.001 0.000 1.068 930 V CA 1.037 63.328 62.300 -0.016 0.000 1.090 930 V CB -0.317 31.513 31.823 0.011 0.000 0.710 930 V HN 0.392 nan 8.190 nan 0.000 0.467 931 Y N 1.318 121.568 120.300 -0.083 0.000 2.145 931 Y HA -0.223 4.332 4.550 0.009 0.000 0.286 931 Y C 2.287 178.109 175.900 -0.131 0.000 1.145 931 Y CA 2.451 60.525 58.100 -0.044 0.000 1.148 931 Y CB -0.378 38.085 38.460 0.006 0.000 0.981 931 Y HN 0.478 nan 8.280 nan 0.000 0.507 932 D N -0.898 119.498 120.400 -0.007 0.000 2.116 932 D HA -0.196 4.449 4.640 0.009 0.000 0.193 932 D C 2.209 178.394 176.300 -0.191 0.000 0.998 932 D CA 2.053 55.975 54.000 -0.130 0.000 0.836 932 D CB -0.252 40.317 40.800 -0.384 0.000 0.951 932 D HN 0.338 nan 8.370 nan 0.000 0.449 933 S N -0.641 114.906 115.700 -0.255 0.000 2.370 933 S HA -0.126 4.349 4.470 0.009 0.000 0.226 933 S C 2.149 176.377 174.600 -0.620 0.000 1.033 933 S CA 0.800 58.751 58.200 -0.415 0.000 1.011 933 S CB -0.268 62.695 63.200 -0.396 0.000 0.852 933 S HN 0.339 nan 8.310 nan 0.000 0.457 934 I N 1.158 121.451 120.570 -0.460 0.000 2.315 934 I HA -0.131 4.045 4.170 0.009 0.000 0.248 934 I C 1.923 177.872 176.117 -0.279 0.000 1.117 934 I CA 0.998 62.060 61.300 -0.396 0.000 1.404 934 I CB -0.237 37.623 38.000 -0.233 0.000 1.071 934 I HN 0.229 nan 8.210 nan 0.000 0.419 935 L N 0.098 121.189 121.223 -0.221 0.000 2.217 935 L HA -0.122 4.223 4.340 0.009 0.000 0.211 935 L C 1.922 178.716 176.870 -0.128 0.000 1.107 935 L CA 1.162 55.919 54.840 -0.139 0.000 0.783 935 L CB -0.344 41.674 42.059 -0.068 0.000 0.919 935 L HN 0.149 nan 8.230 nan 0.000 0.442 936 K N -0.451 119.849 120.400 -0.167 0.000 2.417 936 K HA 0.117 4.442 4.320 0.009 0.000 0.196 936 K C 0.035 176.554 176.600 -0.136 0.000 1.023 936 K CA -0.040 56.167 56.287 -0.134 0.000 1.122 936 K CB 0.263 32.686 32.500 -0.128 0.000 0.850 936 K HN 0.297 nan 8.250 nan 0.000 0.521 937 N N 0.000 118.591 118.700 -0.182 0.000 1.763 937 N HA 0.000 4.746 4.740 0.009 0.000 0.220 937 N CA 0.000 52.976 53.050 -0.123 0.000 0.885 937 N CB 0.000 38.360 38.487 -0.211 0.000 1.341 937 N HN 0.000 nan 8.380 nan 0.000 0.667