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 2g30_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 5.153 3.960 1.988 0.000 0.244 705 G C 0.000 174.907 174.900 0.012 0.000 0.946 705 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 706 G N -1.469 107.336 108.800 0.008 0.000 2.634 706 G HA2 0.470 5.623 3.960 1.988 0.000 0.255 706 G HA3 0.470 5.623 3.960 1.988 0.000 0.255 706 G C -0.430 174.519 174.900 0.082 0.000 1.205 706 G CA -0.256 44.875 45.100 0.051 0.000 0.884 706 G HN 0.920 nan 8.290 nan 0.000 0.549 707 Y N 0.451 120.745 120.300 -0.010 0.000 2.511 707 Y HA 0.381 6.124 4.550 1.989 0.000 0.332 707 Y C -0.170 175.735 175.900 0.008 0.000 1.177 707 Y CA -0.286 57.807 58.100 -0.012 0.000 1.422 707 Y CB 0.762 39.203 38.460 -0.030 0.000 1.271 707 Y HN 0.206 nan 8.280 nan 0.000 0.550 708 V N 6.605 126.052 119.914 -0.778 0.000 2.525 708 V HA 0.609 5.921 4.120 1.988 0.000 0.299 708 V C -0.108 175.465 176.094 -0.868 0.000 1.034 708 V CA -0.987 60.958 62.300 -0.592 0.000 0.863 708 V CB 1.051 32.727 31.823 -0.245 0.000 0.999 708 V HN 1.055 nan 8.190 nan 0.000 0.423 709 A N 6.955 129.378 122.820 -0.662 0.000 2.445 709 A HA 0.662 6.175 4.320 1.988 0.000 0.242 709 A C -2.306 175.179 177.584 -0.165 0.000 1.075 709 A CA -0.973 50.864 52.037 -0.334 0.000 0.777 709 A CB -0.223 18.753 19.000 -0.040 0.000 1.013 709 A HN 0.665 nan 8.150 nan 0.000 0.493 710 P HA 0.049 nan 4.420 nan 0.000 0.267 710 P C -0.428 176.816 177.300 -0.093 0.000 1.200 710 P CA 0.098 63.154 63.100 -0.074 0.000 0.772 710 P CB 0.353 32.034 31.700 -0.032 0.000 0.855 711 K N 1.437 121.751 120.400 -0.144 0.000 2.489 711 K HA 0.348 5.861 4.320 1.988 0.000 0.278 711 K C 0.144 176.615 176.600 -0.216 0.000 1.000 711 K CA 0.205 56.350 56.287 -0.237 0.000 1.012 711 K CB 0.244 32.580 32.500 -0.274 0.000 0.903 711 K HN 0.487 nan 8.250 nan 0.000 0.485 712 A N 2.429 125.070 122.820 -0.300 0.000 2.356 712 A HA 0.422 5.935 4.320 1.988 0.000 0.323 712 A C -0.576 176.805 177.584 -0.338 0.000 1.119 712 A CA -0.829 51.096 52.037 -0.187 0.000 0.790 712 A CB 1.237 20.250 19.000 0.021 0.000 1.273 712 A HN 0.427 nan 8.150 nan 0.000 0.452 713 V N 2.093 121.908 119.914 -0.164 0.000 2.439 713 V HA 0.007 5.319 4.120 1.988 0.000 0.271 713 V C 0.332 176.426 176.094 0.001 0.000 1.040 713 V CA 0.255 62.456 62.300 -0.164 0.000 1.002 713 V CB -0.012 31.750 31.823 -0.101 0.000 1.000 713 V HN 1.001 nan 8.190 nan 0.000 0.477 714 W N 4.083 125.242 121.300 -0.235 0.000 2.683 714 W HA 0.344 6.187 4.660 1.972 0.000 0.267 714 W C 0.212 176.414 176.519 -0.528 0.000 1.243 714 W CA -0.238 56.917 57.345 -0.318 0.000 1.380 714 W CB 0.165 29.376 29.460 -0.415 0.000 1.063 714 W HN 0.402 nan 8.180 nan 0.000 0.599 715 L N 2.697 123.700 121.223 -0.366 0.000 2.457 715 L HA 0.485 6.018 4.340 1.988 0.000 0.266 715 L C -2.639 174.079 176.870 -0.253 0.000 0.979 715 L CA -2.012 52.599 54.840 -0.382 0.000 0.857 715 L CB 1.430 43.119 42.059 -0.617 0.000 1.213 715 L HN -0.372 nan 8.230 nan 0.000 0.418 716 P HA 0.204 nan 4.420 nan 0.000 0.278 716 P C 0.203 177.415 177.300 -0.147 0.000 1.238 716 P CA -0.337 62.687 63.100 -0.128 0.000 0.794 716 P CB 1.526 33.184 31.700 -0.070 0.000 0.955 717 A N 3.236 125.974 122.820 -0.138 0.000 2.024 717 A HA -0.158 5.355 4.320 1.988 0.000 0.220 717 A C 1.940 179.463 177.584 -0.101 0.000 1.164 717 A CA 2.280 54.234 52.037 -0.138 0.000 0.643 717 A CB -1.758 17.182 19.000 -0.100 0.000 0.806 717 A HN 0.510 nan 8.150 nan 0.000 0.451 718 V N -2.985 116.889 119.914 -0.066 0.000 2.594 718 V HA -0.133 5.180 4.120 1.988 0.000 0.253 718 V C 1.693 177.775 176.094 -0.020 0.000 1.069 718 V CA 2.113 64.393 62.300 -0.033 0.000 1.082 718 V CB -0.616 31.197 31.823 -0.017 0.000 0.680 718 V HN 0.388 nan 8.190 nan 0.000 0.469 719 K N 1.064 121.443 120.400 -0.035 0.000 2.393 719 K HA 0.441 5.954 4.320 1.988 0.000 0.193 719 K C 1.186 177.785 176.600 -0.003 0.000 1.026 719 K CA 0.952 57.243 56.287 0.006 0.000 1.064 719 K CB 0.782 33.296 32.500 0.024 0.000 0.833 719 K HN 0.615 nan 8.250 nan 0.000 0.521 720 A N 1.166 123.885 122.820 -0.168 0.000 2.806 720 A HA 0.226 5.739 4.320 1.988 0.000 0.266 720 A C -0.349 176.973 177.584 -0.436 0.000 0.926 720 A CA -0.421 51.277 52.037 -0.565 0.000 1.068 720 A CB -0.051 18.328 19.000 -1.035 0.000 1.189 720 A HN 0.203 nan 8.150 nan 0.000 0.481 721 K N -0.645 119.716 120.400 -0.065 0.000 3.012 721 K HA -0.260 5.253 4.320 1.988 0.000 0.259 721 K C 1.043 177.625 176.600 -0.030 0.000 0.989 721 K CA 0.982 57.284 56.287 0.026 0.000 0.728 721 K CB -1.784 30.825 32.500 0.182 0.000 1.260 721 K HN 1.845 nan 8.250 nan 0.000 0.480 722 G N -0.742 108.006 108.800 -0.086 0.000 2.213 722 G HA2 -0.268 4.885 3.960 1.988 0.000 0.226 722 G HA3 -0.268 4.885 3.960 1.988 0.000 0.226 722 G C -0.183 174.659 174.900 -0.096 0.000 0.992 722 G CA -0.066 44.996 45.100 -0.064 0.000 0.632 722 G HN 0.248 nan 8.290 nan 0.000 0.511 723 L N 1.898 123.007 121.223 -0.191 0.000 2.281 723 L HA 0.777 6.310 4.340 1.988 0.000 0.285 723 L C 0.139 176.848 176.870 -0.269 0.000 1.074 723 L CA -0.698 54.019 54.840 -0.206 0.000 0.817 723 L CB 1.139 43.020 42.059 -0.297 0.000 1.168 723 L HN 0.295 nan 8.230 nan 0.000 0.434 724 E N 5.264 125.338 120.200 -0.210 0.000 2.158 724 E HA 0.523 6.066 4.350 1.988 0.000 0.271 724 E C -1.343 175.078 176.600 -0.299 0.000 0.911 724 E CA -0.515 55.745 56.400 -0.233 0.000 0.767 724 E CB 1.042 30.648 29.700 -0.157 0.000 1.120 724 E HN 0.681 nan 8.360 nan 0.000 0.405 725 I N 3.164 123.505 120.570 -0.382 0.000 2.389 725 I HA 0.284 5.647 4.170 1.988 0.000 0.288 725 I C -0.363 175.527 176.117 -0.378 0.000 0.999 725 I CA -0.666 60.384 61.300 -0.417 0.000 1.129 725 I CB 2.009 39.673 38.000 -0.560 0.000 1.288 725 I HN 0.380 nan 8.210 nan 0.000 0.444 726 S N 3.266 118.741 115.700 -0.375 0.000 2.549 726 S HA 0.888 6.550 4.470 1.988 0.000 0.297 726 S C 0.021 174.138 174.600 -0.804 0.000 1.115 726 S CA -0.586 57.290 58.200 -0.540 0.000 1.059 726 S CB 2.042 65.029 63.200 -0.354 0.000 1.046 726 S HN 0.866 nan 8.310 nan 0.000 0.506 727 G N 0.212 108.147 108.800 -1.442 0.000 2.660 727 G HA2 0.684 5.837 3.960 1.988 0.000 0.290 727 G HA3 0.684 5.837 3.960 1.988 0.000 0.290 727 G C -1.188 173.034 174.900 -1.130 0.000 1.432 727 G CA -0.421 43.704 45.100 -1.626 0.000 0.807 727 G HN 0.703 nan 8.290 nan 0.000 0.485 728 T N -1.372 112.837 114.554 -0.574 0.000 2.731 728 T HA 0.718 6.260 4.350 1.988 0.000 0.300 728 T C -1.927 172.688 174.700 -0.141 0.000 1.283 728 T CA -0.493 61.537 62.100 -0.117 0.000 1.005 728 T CB 1.189 69.998 68.868 -0.099 0.000 1.420 728 T HN 0.363 nan 8.240 nan 0.000 0.503 729 F N 1.576 121.626 119.950 0.168 0.000 2.520 729 F HA 0.642 6.362 4.527 1.988 0.000 0.322 729 F C 0.820 176.675 175.800 0.091 0.000 1.103 729 F CA -0.501 57.595 58.000 0.161 0.000 0.926 729 F CB 2.476 41.557 39.000 0.135 0.000 1.154 729 F HN 0.662 nan 8.300 nan 0.000 0.453 730 T N -1.146 113.599 114.554 0.319 0.000 2.916 730 T HA 0.640 6.182 4.350 1.988 0.000 0.292 730 T C -1.538 173.379 174.700 0.361 0.000 1.064 730 T CA -0.739 61.508 62.100 0.245 0.000 1.011 730 T CB 1.909 70.866 68.868 0.148 0.000 1.152 730 T HN 0.798 nan 8.240 nan 0.000 0.510 731 H N 0.094 119.255 119.070 0.152 0.000 3.275 731 H HA 0.494 6.243 4.556 1.988 0.000 0.326 731 H C -1.211 174.192 175.328 0.125 0.000 1.096 731 H CA -0.613 55.523 56.048 0.147 0.000 1.579 731 H CB 0.814 30.611 29.762 0.058 0.000 1.834 731 H HN 0.663 nan 8.280 nan 0.000 0.510 732 R N 3.546 124.043 120.500 -0.006 0.000 2.393 732 R HA 0.495 6.028 4.340 1.988 0.000 0.315 732 R C -0.132 176.152 176.300 -0.027 0.000 0.952 732 R CA 0.035 56.094 56.100 -0.067 0.000 0.842 732 R CB 1.722 32.046 30.300 0.039 0.000 1.163 732 R HN 0.945 nan 8.270 nan 0.000 0.450 733 Q N 1.280 121.005 119.800 -0.125 0.000 2.453 733 Q HA -0.224 5.308 4.340 1.988 0.000 0.294 733 Q C 0.862 176.776 176.000 -0.144 0.000 1.295 733 Q CA 1.891 57.654 55.803 -0.068 0.000 0.853 733 Q CB -2.749 26.013 28.738 0.039 0.000 1.193 733 Q HN 1.361 nan 8.270 nan 0.000 0.461 734 G N -1.637 107.098 108.800 -0.109 0.000 2.267 734 G HA2 -0.252 4.901 3.960 1.988 0.000 0.257 734 G HA3 -0.252 4.901 3.960 1.988 0.000 0.257 734 G C 0.178 175.040 174.900 -0.063 0.000 0.998 734 G CA 0.507 45.597 45.100 -0.016 0.000 0.620 734 G HN 1.570 nan 8.290 nan 0.000 0.529 735 H N 0.621 119.772 119.070 0.135 0.000 2.800 735 H HA 0.479 6.228 4.556 1.988 0.000 0.291 735 H C 0.782 176.156 175.328 0.076 0.000 1.076 735 H CA -0.056 56.031 56.048 0.065 0.000 1.452 735 H CB 0.463 30.308 29.762 0.139 0.000 1.461 735 H HN 0.307 nan 8.280 nan 0.000 0.488 736 I N 4.279 124.870 120.570 0.036 0.000 2.396 736 I HA 0.155 5.518 4.170 1.988 0.000 0.292 736 I C -0.463 175.527 176.117 -0.211 0.000 0.999 736 I CA -0.343 61.001 61.300 0.072 0.000 1.310 736 I CB 0.538 38.578 38.000 0.066 0.000 1.404 736 I HN 0.371 nan 8.210 nan 0.000 0.496 737 Y N 5.045 125.478 120.300 0.222 0.000 2.477 737 Y HA 0.445 6.187 4.550 1.986 0.000 0.347 737 Y C -0.044 175.976 175.900 0.200 0.000 0.981 737 Y CA -0.854 57.351 58.100 0.175 0.000 1.033 737 Y CB 2.033 40.551 38.460 0.097 0.000 1.245 737 Y HN 0.443 nan 8.280 nan 0.000 0.455 738 M N 3.650 123.426 119.600 0.293 0.000 2.077 738 M HA 0.300 5.973 4.480 1.988 0.000 0.348 738 M C -1.059 175.288 176.300 0.077 0.000 1.252 738 M CA -0.195 55.143 55.300 0.064 0.000 1.096 738 M CB 0.310 33.013 32.600 0.171 0.000 1.568 738 M HN 0.563 nan 8.290 nan 0.000 0.456 739 E N 6.553 126.734 120.200 -0.031 0.000 2.109 739 E HA 0.441 5.984 4.350 1.988 0.000 0.278 739 E C -1.064 175.447 176.600 -0.149 0.000 0.954 739 E CA 0.012 56.375 56.400 -0.062 0.000 0.779 739 E CB 1.604 31.255 29.700 -0.082 0.000 1.093 739 E HN 0.798 nan 8.360 nan 0.000 0.401 740 M N 1.947 121.491 119.600 -0.093 0.000 2.644 740 M HA 0.355 6.027 4.480 1.988 0.000 0.304 740 M C -0.061 176.206 176.300 -0.055 0.000 1.215 740 M CA -0.765 54.483 55.300 -0.086 0.000 0.871 740 M CB 2.336 35.036 32.600 0.166 0.000 1.740 740 M HN 0.160 nan 8.290 nan 0.000 0.464 741 N N 1.215 119.895 118.700 -0.034 0.000 2.399 741 N HA 0.425 6.358 4.740 1.988 0.000 0.280 741 N C -2.174 173.442 175.510 0.176 0.000 1.008 741 N CA -0.224 52.829 53.050 0.004 0.000 0.894 741 N CB 1.195 39.630 38.487 -0.085 0.000 1.273 741 N HN 0.345 nan 8.380 nan 0.000 0.486 742 F N 1.246 121.091 119.950 -0.175 0.000 2.420 742 F HA 0.393 6.131 4.527 2.018 0.000 0.342 742 F C 0.686 176.410 175.800 -0.126 0.000 1.113 742 F CA -0.511 57.387 58.000 -0.170 0.000 1.059 742 F CB 1.838 40.681 39.000 -0.261 0.000 1.128 742 F HN 0.162 nan 8.300 nan 0.000 0.475 743 T N 2.906 117.485 114.554 0.042 0.000 2.824 743 T HA 0.210 5.753 4.350 1.988 0.000 0.282 743 T C -0.625 174.089 174.700 0.024 0.000 0.993 743 T CA -0.781 61.329 62.100 0.017 0.000 0.967 743 T CB 1.203 70.054 68.868 -0.028 0.000 0.960 743 T HN 0.366 nan 8.240 nan 0.000 0.441 744 N N 2.309 121.042 118.700 0.055 0.000 2.500 744 N HA 0.209 6.142 4.740 1.988 0.000 0.236 744 N C 0.667 176.196 175.510 0.032 0.000 1.022 744 N CA -0.424 52.665 53.050 0.064 0.000 0.935 744 N CB 0.688 39.245 38.487 0.115 0.000 1.147 744 N HN 0.476 nan 8.380 nan 0.000 0.512 745 K N 1.311 121.715 120.400 0.007 0.000 2.426 745 K HA 0.185 5.698 4.320 1.988 0.000 0.193 745 K C 0.726 177.331 176.600 0.009 0.000 1.028 745 K CA -0.108 56.178 56.287 -0.001 0.000 1.047 745 K CB 0.436 32.923 32.500 -0.021 0.000 0.821 745 K HN 0.515 nan 8.250 nan 0.000 0.513 746 A N 0.816 123.649 122.820 0.022 0.000 2.336 746 A HA 0.311 5.824 4.320 1.988 0.000 0.278 746 A C 0.902 178.507 177.584 0.035 0.000 1.371 746 A CA -0.187 51.867 52.037 0.029 0.000 0.842 746 A CB 0.160 19.184 19.000 0.041 0.000 1.363 746 A HN 0.187 nan 8.150 nan 0.000 0.517 747 L N -0.973 120.272 121.223 0.037 0.000 2.693 747 L HA 0.173 5.706 4.340 1.988 0.000 0.235 747 L C 0.630 177.522 176.870 0.038 0.000 1.127 747 L CA 0.020 54.879 54.840 0.031 0.000 0.914 747 L CB -0.243 41.829 42.059 0.021 0.000 1.193 747 L HN 0.810 nan 8.230 nan 0.000 0.502 748 Q N -0.341 119.497 119.800 0.064 0.000 2.348 748 Q HA 0.341 5.874 4.340 1.988 0.000 0.271 748 Q C -0.566 175.539 176.000 0.174 0.000 1.067 748 Q CA -0.854 55.004 55.803 0.092 0.000 0.839 748 Q CB 1.233 30.034 28.738 0.105 0.000 1.354 748 Q HN 0.327 nan 8.270 nan 0.000 0.447 749 H N 0.691 119.786 119.070 0.042 0.000 2.671 749 H HA 0.463 6.211 4.556 1.987 0.000 0.372 749 H C -0.733 174.630 175.328 0.058 0.000 1.227 749 H CA -0.759 55.324 56.048 0.059 0.000 1.426 749 H CB 0.858 30.653 29.762 0.056 0.000 1.480 749 H HN 0.487 nan 8.280 nan 0.000 0.611 750 M N 2.471 122.110 119.600 0.065 0.000 2.321 750 M HA 0.289 5.962 4.480 1.988 0.000 0.315 750 M C -0.832 175.378 176.300 -0.150 0.000 1.052 750 M CA -0.530 54.733 55.300 -0.061 0.000 0.936 750 M CB 2.408 35.085 32.600 0.128 0.000 1.639 750 M HN 0.949 nan 8.290 nan 0.000 0.433 751 T N -2.881 111.460 114.554 -0.355 0.000 2.716 751 T HA 0.507 6.050 4.350 1.988 0.000 0.286 751 T C -0.684 173.804 174.700 -0.354 0.000 1.052 751 T CA -0.774 61.174 62.100 -0.253 0.000 1.024 751 T CB 1.387 70.107 68.868 -0.247 0.000 1.349 751 T HN 0.725 nan 8.240 nan 0.000 0.525 752 D N -0.288 120.030 120.400 -0.136 0.000 2.746 752 D HA -0.133 5.700 4.640 1.988 0.000 0.236 752 D C -0.925 175.313 176.300 -0.102 0.000 1.129 752 D CA 0.571 54.513 54.000 -0.096 0.000 0.691 752 D CB -1.792 38.940 40.800 -0.113 0.000 1.077 752 D HN 0.496 nan 8.370 nan 0.000 0.432 753 F N 0.749 120.725 119.950 0.044 0.000 2.456 753 F HA 0.460 6.174 4.527 1.978 0.000 0.358 753 F C 1.193 177.035 175.800 0.069 0.000 1.095 753 F CA 0.280 58.341 58.000 0.101 0.000 1.216 753 F CB 1.010 40.097 39.000 0.145 0.000 1.125 753 F HN 0.125 nan 8.300 nan 0.000 0.549 754 A N 4.383 127.365 122.820 0.270 0.000 2.594 754 A HA 0.846 6.359 4.320 1.988 0.000 0.291 754 A C -1.711 175.988 177.584 0.191 0.000 1.105 754 A CA -0.686 51.454 52.037 0.172 0.000 0.694 754 A CB 1.611 20.657 19.000 0.077 0.000 1.291 754 A HN 0.739 nan 8.150 nan 0.000 0.410 755 I N -0.335 120.313 120.570 0.131 0.000 2.769 755 I HA 0.640 6.003 4.170 1.988 0.000 0.298 755 I C -0.987 175.156 176.117 0.042 0.000 1.128 755 I CA -0.439 60.943 61.300 0.135 0.000 1.031 755 I CB 2.135 40.265 38.000 0.217 0.000 1.235 755 I HN 0.827 nan 8.210 nan 0.000 0.423 756 Q N 5.148 124.986 119.800 0.063 0.000 2.315 756 Q HA 0.455 5.988 4.340 1.988 0.000 0.273 756 Q C -2.080 174.068 176.000 0.246 0.000 1.053 756 Q CA -0.672 55.159 55.803 0.046 0.000 0.817 756 Q CB 1.855 30.595 28.738 0.004 0.000 1.326 756 Q HN 0.496 nan 8.270 nan 0.000 0.423 757 F N 1.852 121.771 119.950 -0.051 0.000 2.404 757 F HA 0.384 6.100 4.527 1.982 0.000 0.339 757 F C 0.770 176.542 175.800 -0.045 0.000 1.105 757 F CA -1.277 56.686 58.000 -0.062 0.000 1.087 757 F CB 1.015 39.996 39.000 -0.032 0.000 1.143 757 F HN 0.562 nan 8.300 nan 0.000 0.491 758 N N 2.184 120.955 118.700 0.117 0.000 2.415 758 N HA 0.007 5.940 4.740 1.988 0.000 0.248 758 N C -0.298 175.250 175.510 0.063 0.000 1.271 758 N CA -0.128 52.960 53.050 0.064 0.000 0.913 758 N CB 0.575 39.075 38.487 0.022 0.000 1.129 758 N HN 0.440 nan 8.380 nan 0.000 0.444 759 K N 1.194 121.616 120.400 0.038 0.000 2.518 759 K HA -0.029 5.483 4.320 1.988 0.000 0.276 759 K C -0.184 176.411 176.600 -0.007 0.000 0.974 759 K CA 0.420 56.719 56.287 0.020 0.000 0.986 759 K CB -0.094 32.407 32.500 0.001 0.000 0.901 759 K HN 0.793 nan 8.250 nan 0.000 0.497 760 N N -1.751 116.939 118.700 -0.017 0.000 2.934 760 N HA 0.141 6.073 4.740 1.988 0.000 0.253 760 N C -0.259 175.191 175.510 -0.101 0.000 1.466 760 N CA -0.917 52.101 53.050 -0.053 0.000 0.858 760 N CB 1.068 39.532 38.487 -0.040 0.000 1.459 760 N HN 0.170 nan 8.380 nan 0.000 0.532 761 S N -0.895 114.696 115.700 -0.181 0.000 2.399 761 S HA 0.003 5.665 4.470 1.988 0.000 0.231 761 S C 0.347 174.606 174.600 -0.568 0.000 1.022 761 S CA 1.081 59.037 58.200 -0.407 0.000 0.983 761 S CB -0.603 62.234 63.200 -0.605 0.000 0.803 761 S HN 0.519 nan 8.310 nan 0.000 0.480 762 F N 0.719 120.623 119.950 -0.077 0.000 2.639 762 F HA 0.393 6.112 4.527 1.986 0.000 0.302 762 F C 1.558 177.335 175.800 -0.039 0.000 1.097 762 F CA -0.297 57.664 58.000 -0.064 0.000 1.294 762 F CB -0.114 38.834 39.000 -0.087 0.000 1.027 762 F HN 0.228 nan 8.300 nan 0.000 0.550 763 G N 1.219 110.061 108.800 0.069 0.000 2.249 763 G HA2 -0.274 4.879 3.960 1.988 0.000 0.273 763 G HA3 -0.274 4.879 3.960 1.988 0.000 0.273 763 G C 0.106 175.064 174.900 0.096 0.000 1.036 763 G CA 0.142 45.280 45.100 0.063 0.000 0.824 763 G HN 0.169 nan 8.290 nan 0.000 0.504 764 V N 0.368 120.364 119.914 0.136 0.000 2.637 764 V HA 0.608 5.921 4.120 1.988 0.000 0.296 764 V C 0.854 177.105 176.094 0.262 0.000 1.046 764 V CA 0.530 62.940 62.300 0.183 0.000 1.066 764 V CB 1.567 33.507 31.823 0.194 0.000 0.968 764 V HN 0.505 nan 8.190 nan 0.000 0.483 765 I N 5.741 126.401 120.570 0.150 0.000 2.841 765 I HA 0.497 5.860 4.170 1.988 0.000 0.298 765 I C -2.750 173.231 176.117 -0.226 0.000 1.304 765 I CA -2.325 58.945 61.300 -0.051 0.000 1.019 765 I CB 3.259 41.237 38.000 -0.036 0.000 1.282 765 I HN 0.451 nan 8.210 nan 0.000 0.432 766 P HA 0.228 nan 4.420 nan 0.000 0.271 766 P C -0.393 176.801 177.300 -0.177 0.000 1.216 766 P CA -0.063 62.831 63.100 -0.342 0.000 0.776 766 P CB 0.917 32.357 31.700 -0.433 0.000 0.881 767 S N -0.236 115.393 115.700 -0.117 0.000 2.446 767 S HA 0.032 5.695 4.470 1.988 0.000 0.225 767 S C 0.906 175.466 174.600 -0.066 0.000 1.016 767 S CA 0.904 59.058 58.200 -0.077 0.000 0.943 767 S CB -0.339 62.823 63.200 -0.063 0.000 0.786 767 S HN 0.742 nan 8.310 nan 0.000 0.508 768 T N -0.382 114.129 114.554 -0.072 0.000 2.883 768 T HA 0.607 6.149 4.350 1.988 0.000 0.296 768 T C -3.358 171.303 174.700 -0.066 0.000 1.117 768 T CA -2.156 59.910 62.100 -0.057 0.000 1.006 768 T CB 1.215 70.059 68.868 -0.040 0.000 1.191 768 T HN -0.256 nan 8.240 nan 0.000 0.508 769 P HA 0.278 nan 4.420 nan 0.000 0.270 769 P C -0.462 176.810 177.300 -0.047 0.000 1.227 769 P CA -0.750 62.322 63.100 -0.046 0.000 0.788 769 P CB 0.208 31.884 31.700 -0.039 0.000 0.926 770 L N 1.412 122.619 121.223 -0.027 0.000 2.490 770 L HA 0.208 5.741 4.340 1.988 0.000 0.274 770 L C 0.445 177.254 176.870 -0.102 0.000 1.201 770 L CA 0.167 54.982 54.840 -0.042 0.000 0.869 770 L CB -0.491 41.582 42.059 0.024 0.000 1.123 770 L HN 0.441 nan 8.230 nan 0.000 0.484 771 A N 7.608 130.337 122.820 -0.153 0.000 2.798 771 A HA 0.573 6.086 4.320 1.988 0.000 0.316 771 A C -0.266 177.160 177.584 -0.264 0.000 1.506 771 A CA -0.204 51.709 52.037 -0.207 0.000 1.162 771 A CB -0.887 18.027 19.000 -0.144 0.000 1.138 771 A HN 0.587 nan 8.150 nan 0.000 0.532 772 I N 3.011 123.414 120.570 -0.278 0.000 2.576 772 I HA 0.207 5.570 4.170 1.988 0.000 0.279 772 I C 0.522 176.564 176.117 -0.124 0.000 1.114 772 I CA -0.527 60.662 61.300 -0.184 0.000 1.076 772 I CB 0.981 38.900 38.000 -0.136 0.000 1.212 772 I HN 0.667 nan 8.210 nan 0.000 0.472 773 H N 2.700 121.767 119.070 -0.005 0.000 2.307 773 H HA 0.003 5.752 4.556 1.989 0.000 0.303 773 H C 1.044 176.388 175.328 0.027 0.000 1.073 773 H CA 1.519 57.572 56.048 0.010 0.000 1.338 773 H CB 0.239 29.999 29.762 -0.003 0.000 1.389 773 H HN 0.547 nan 8.280 nan 0.000 0.503 774 T N -0.196 114.464 114.554 0.177 0.000 2.950 774 T HA 0.417 5.960 4.350 1.988 0.000 0.288 774 T C -2.704 172.064 174.700 0.113 0.000 1.035 774 T CA -2.172 59.999 62.100 0.119 0.000 1.028 774 T CB 2.085 71.009 68.868 0.094 0.000 1.109 774 T HN -0.136 nan 8.240 nan 0.000 0.514 775 P HA 0.260 nan 4.420 nan 0.000 0.268 775 P C -0.904 176.483 177.300 0.145 0.000 1.204 775 P CA -0.607 62.552 63.100 0.097 0.000 0.768 775 P CB 0.212 31.979 31.700 0.111 0.000 0.842 776 L N 4.490 125.832 121.223 0.199 0.000 2.283 776 L HA 0.232 5.765 4.340 1.988 0.000 0.287 776 L C -0.086 176.895 176.870 0.184 0.000 1.073 776 L CA 0.283 55.236 54.840 0.189 0.000 0.822 776 L CB -0.294 41.927 42.059 0.270 0.000 1.186 776 L HN 0.278 nan 8.230 nan 0.000 0.436 777 M N 5.834 125.520 119.600 0.142 0.000 2.267 777 M HA 0.393 6.066 4.480 1.988 0.000 0.303 777 M C -2.064 174.298 176.300 0.104 0.000 1.164 777 M CA -2.065 53.317 55.300 0.136 0.000 1.060 777 M CB 0.114 32.773 32.600 0.098 0.000 1.455 777 M HN 0.314 nan 8.290 nan 0.000 0.483 778 P HA 0.016 nan 4.420 nan 0.000 0.262 778 P C -0.228 177.098 177.300 0.042 0.000 1.182 778 P CA 0.682 63.818 63.100 0.060 0.000 0.761 778 P CB 0.178 31.904 31.700 0.044 0.000 0.795 779 N N -0.477 118.243 118.700 0.033 0.000 2.800 779 N HA -0.196 5.737 4.740 1.988 0.000 0.250 779 N C -0.328 175.194 175.510 0.019 0.000 1.078 779 N CA 1.077 54.139 53.050 0.020 0.000 0.804 779 N CB -1.424 37.070 38.487 0.012 0.000 1.135 779 N HN 0.629 nan 8.380 nan 0.000 0.565 780 Q N -0.330 119.490 119.800 0.032 0.000 2.214 780 Q HA 0.601 6.134 4.340 1.988 0.000 0.251 780 Q C -0.332 175.682 176.000 0.023 0.000 0.936 780 Q CA -0.290 55.529 55.803 0.027 0.000 0.894 780 Q CB 1.968 30.730 28.738 0.040 0.000 1.252 780 Q HN 0.129 nan 8.270 nan 0.000 0.448 781 S N 1.654 117.357 115.700 0.005 0.000 2.538 781 S HA 0.709 6.372 4.470 1.988 0.000 0.288 781 S C -1.036 173.548 174.600 -0.026 0.000 1.108 781 S CA -0.691 57.506 58.200 -0.005 0.000 0.971 781 S CB 0.593 63.782 63.200 -0.019 0.000 1.041 781 S HN 0.533 nan 8.310 nan 0.000 0.483 782 I N 0.509 121.052 120.570 -0.045 0.000 2.785 782 I HA 0.710 6.073 4.170 1.988 0.000 0.302 782 I C -1.247 174.792 176.117 -0.129 0.000 1.069 782 I CA -0.969 60.272 61.300 -0.098 0.000 1.045 782 I CB 2.064 39.974 38.000 -0.149 0.000 1.236 782 I HN 0.290 nan 8.210 nan 0.000 0.429 783 D N 3.605 123.923 120.400 -0.136 0.000 2.198 783 D HA 0.591 6.424 4.640 1.988 0.000 0.245 783 D C -0.761 175.421 176.300 -0.198 0.000 1.079 783 D CA -0.064 53.850 54.000 -0.143 0.000 0.854 783 D CB 2.385 43.117 40.800 -0.114 0.000 1.148 783 D HN 0.356 nan 8.370 nan 0.000 0.456 784 V N 1.750 121.531 119.914 -0.222 0.000 2.531 784 V HA 0.393 5.706 4.120 1.988 0.000 0.301 784 V C -0.123 175.894 176.094 -0.128 0.000 1.034 784 V CA -0.696 61.448 62.300 -0.259 0.000 0.865 784 V CB 1.984 33.498 31.823 -0.515 0.000 0.995 784 V HN 0.430 nan 8.190 nan 0.000 0.424 785 S N 4.898 120.548 115.700 -0.082 0.000 2.520 785 S HA 0.589 6.252 4.470 1.988 0.000 0.324 785 S C -0.670 173.992 174.600 0.103 0.000 1.069 785 S CA -0.307 57.895 58.200 0.003 0.000 1.121 785 S CB 0.893 64.053 63.200 -0.066 0.000 0.971 785 S HN 0.568 nan 8.310 nan 0.000 0.463 786 L N 7.383 128.707 121.223 0.167 0.000 2.276 786 L HA 0.547 6.080 4.340 1.988 0.000 0.286 786 L C -2.417 174.547 176.870 0.156 0.000 1.024 786 L CA -1.924 52.999 54.840 0.138 0.000 0.826 786 L CB 1.004 43.135 42.059 0.120 0.000 1.211 786 L HN 0.280 nan 8.230 nan 0.000 0.422 787 P HA 0.226 nan 4.420 nan 0.000 0.275 787 P C -1.183 176.037 177.300 -0.133 0.000 1.227 787 P CA -0.073 62.894 63.100 -0.222 0.000 0.781 787 P CB 1.066 32.666 31.700 -0.168 0.000 0.906 788 L N 2.728 123.865 121.223 -0.143 0.000 2.323 788 L HA 0.564 6.097 4.340 1.988 0.000 0.265 788 L C 0.573 177.421 176.870 -0.037 0.000 1.012 788 L CA -0.847 53.974 54.840 -0.032 0.000 0.820 788 L CB 1.927 44.055 42.059 0.116 0.000 1.334 788 L HN 0.468 nan 8.230 nan 0.000 0.427 789 N N -2.446 116.249 118.700 -0.008 0.000 2.697 789 N HA 0.495 6.428 4.740 1.988 0.000 0.272 789 N C -0.431 175.095 175.510 0.026 0.000 1.381 789 N CA -0.611 52.441 53.050 0.003 0.000 0.797 789 N CB 1.554 40.039 38.487 -0.004 0.000 1.523 789 N HN 0.505 nan 8.380 nan 0.000 0.518 790 T N -2.427 112.141 114.554 0.023 0.000 3.269 790 T HA 0.305 5.848 4.350 1.988 0.000 0.269 790 T C 0.330 175.052 174.700 0.035 0.000 0.993 790 T CA -0.376 61.749 62.100 0.041 0.000 0.909 790 T CB -0.801 68.091 68.868 0.040 0.000 1.115 790 T HN 0.419 nan 8.240 nan 0.000 0.543 791 L N 0.951 122.188 121.223 0.023 0.000 2.700 791 L HA 0.447 5.980 4.340 1.988 0.000 0.234 791 L C 1.492 178.370 176.870 0.014 0.000 1.156 791 L CA -0.574 54.275 54.840 0.016 0.000 0.946 791 L CB 0.001 42.065 42.059 0.008 0.000 1.216 791 L HN 0.498 nan 8.230 nan 0.000 0.493 792 G N 0.223 109.036 108.800 0.022 0.000 2.535 792 G HA2 0.402 5.554 3.960 1.988 0.000 0.303 792 G HA3 0.402 5.554 3.960 1.988 0.000 0.303 792 G C -2.448 172.463 174.900 0.018 0.000 1.237 792 G CA -0.959 44.153 45.100 0.019 0.000 0.986 792 G HN -0.126 nan 8.290 nan 0.000 0.494 793 P HA 0.187 nan 4.420 nan 0.000 0.268 793 P C -0.592 176.707 177.300 -0.000 0.000 1.205 793 P CA -0.089 63.014 63.100 0.006 0.000 0.771 793 P CB 1.238 32.942 31.700 0.007 0.000 0.858 794 V N 4.815 124.718 119.914 -0.018 0.000 2.459 794 V HA 0.555 5.868 4.120 1.988 0.000 0.295 794 V C 0.298 176.360 176.094 -0.053 0.000 1.029 794 V CA -0.420 61.853 62.300 -0.044 0.000 0.874 794 V CB 1.407 33.194 31.823 -0.060 0.000 0.985 794 V HN 0.631 nan 8.190 nan 0.000 0.438 795 M N 4.083 123.640 119.600 -0.070 0.000 2.322 795 M HA 0.485 6.157 4.480 1.988 0.000 0.286 795 M C -0.847 175.390 176.300 -0.104 0.000 1.111 795 M CA -0.769 54.488 55.300 -0.071 0.000 0.941 795 M CB 1.856 34.428 32.600 -0.047 0.000 1.671 795 M HN 0.616 nan 8.290 nan 0.000 0.470 796 K N 3.988 124.323 120.400 -0.108 0.000 2.451 796 K HA 0.274 5.787 4.320 1.988 0.000 0.280 796 K C -0.913 175.627 176.600 -0.099 0.000 1.020 796 K CA 0.299 56.508 56.287 -0.129 0.000 1.008 796 K CB 0.613 33.047 32.500 -0.109 0.000 0.917 796 K HN 0.595 nan 8.250 nan 0.000 0.478 797 M N 2.653 122.184 119.600 -0.114 0.000 2.644 797 M HA 0.314 5.987 4.480 1.988 0.000 0.316 797 M C -0.722 175.543 176.300 -0.058 0.000 1.200 797 M CA -0.863 54.389 55.300 -0.081 0.000 0.944 797 M CB 1.520 34.065 32.600 -0.091 0.000 1.691 797 M HN 0.542 nan 8.290 nan 0.000 0.471 798 E N 2.140 122.324 120.200 -0.026 0.000 2.218 798 E HA 0.603 6.145 4.350 1.988 0.000 0.263 798 E C -2.537 174.077 176.600 0.023 0.000 0.879 798 E CA -1.572 54.835 56.400 0.012 0.000 0.762 798 E CB 1.347 31.059 29.700 0.021 0.000 1.166 798 E HN 0.278 nan 8.360 nan 0.000 0.415 799 P HA 0.015 nan 4.420 nan 0.000 0.271 799 P C 0.609 177.908 177.300 -0.001 0.000 1.244 799 P CA -0.473 62.697 63.100 0.116 0.000 0.793 799 P CB 0.579 32.403 31.700 0.208 0.000 0.984 800 L N 1.205 122.369 121.223 -0.097 0.000 2.127 800 L HA -0.159 5.374 4.340 1.988 0.000 0.211 800 L C 1.287 178.011 176.870 -0.244 0.000 1.089 800 L CA 1.924 56.599 54.840 -0.275 0.000 0.757 800 L CB -0.931 40.817 42.059 -0.518 0.000 0.899 800 L HN 0.445 nan 8.230 nan 0.000 0.434 801 N N -1.251 117.291 118.700 -0.265 0.000 2.295 801 N HA 0.001 5.934 4.740 1.988 0.000 0.221 801 N C -0.000 175.440 175.510 -0.116 0.000 1.129 801 N CA -0.176 52.789 53.050 -0.142 0.000 0.836 801 N CB -0.936 37.449 38.487 -0.171 0.000 1.040 801 N HN 0.262 nan 8.380 nan 0.000 0.494 802 N N 0.722 119.364 118.700 -0.097 0.000 2.520 802 N HA 0.222 6.155 4.740 1.988 0.000 0.273 802 N C -1.302 174.121 175.510 -0.145 0.000 1.155 802 N CA -0.399 52.590 53.050 -0.101 0.000 0.967 802 N CB 0.599 39.048 38.487 -0.064 0.000 1.092 802 N HN 0.268 nan 8.380 nan 0.000 0.457 803 L N 2.644 123.744 121.223 -0.206 0.000 2.349 803 L HA 0.412 5.945 4.340 1.988 0.000 0.278 803 L C -0.827 175.855 176.870 -0.314 0.000 0.996 803 L CA -0.379 54.288 54.840 -0.289 0.000 0.825 803 L CB 1.442 43.250 42.059 -0.418 0.000 1.243 803 L HN 0.566 nan 8.230 nan 0.000 0.412 804 Q N 3.686 123.335 119.800 -0.251 0.000 2.256 804 Q HA 0.649 6.181 4.340 1.988 0.000 0.254 804 Q C -1.208 174.603 176.000 -0.314 0.000 0.916 804 Q CA -0.585 55.082 55.803 -0.227 0.000 0.932 804 Q CB 2.310 30.996 28.738 -0.087 0.000 1.207 804 Q HN 0.522 nan 8.270 nan 0.000 0.426 805 V N 1.033 120.658 119.914 -0.481 0.000 2.789 805 V HA 0.768 6.081 4.120 1.988 0.000 0.311 805 V C -0.889 174.888 176.094 -0.528 0.000 1.073 805 V CA -0.900 61.059 62.300 -0.568 0.000 0.921 805 V CB 1.951 33.138 31.823 -1.060 0.000 1.009 805 V HN 0.821 nan 8.190 nan 0.000 0.426 806 A N 3.566 126.173 122.820 -0.353 0.000 2.330 806 A HA 0.878 6.391 4.320 1.988 0.000 0.313 806 A C -1.053 176.450 177.584 -0.136 0.000 1.124 806 A CA -0.536 51.214 52.037 -0.477 0.000 0.774 806 A CB 1.572 20.072 19.000 -0.834 0.000 1.198 806 A HN 0.683 nan 8.150 nan 0.000 0.465 807 V N 3.125 123.073 119.914 0.056 0.000 2.495 807 V HA 0.585 5.897 4.120 1.988 0.000 0.298 807 V C -0.122 176.107 176.094 0.225 0.000 1.031 807 V CA -0.544 61.903 62.300 0.244 0.000 0.871 807 V CB 1.667 33.742 31.823 0.421 0.000 0.988 807 V HN 1.079 nan 8.190 nan 0.000 0.432 808 K N 3.373 123.875 120.400 0.170 0.000 2.340 808 K HA 0.818 6.331 4.320 1.988 0.000 0.244 808 K C -0.525 176.105 176.600 0.049 0.000 0.973 808 K CA -0.687 55.637 56.287 0.060 0.000 0.828 808 K CB 2.000 34.465 32.500 -0.059 0.000 1.226 808 K HN 0.611 nan 8.250 nan 0.000 0.437 809 N N -0.559 118.083 118.700 -0.095 0.000 3.379 809 N HA 0.195 6.127 4.740 1.988 0.000 0.350 809 N C -0.141 175.231 175.510 -0.231 0.000 1.553 809 N CA -0.694 52.124 53.050 -0.388 0.000 0.712 809 N CB -0.271 37.809 38.487 -0.678 0.000 1.880 809 N HN 0.694 nan 8.380 nan 0.000 0.648 810 N N -0.313 118.241 118.700 -0.243 0.000 2.494 810 N HA 0.000 5.933 4.740 1.988 0.000 0.182 810 N C 0.984 176.446 175.510 -0.080 0.000 1.076 810 N CA 0.649 53.614 53.050 -0.141 0.000 0.908 810 N CB 0.077 38.480 38.487 -0.141 0.000 0.967 810 N HN 0.584 nan 8.380 nan 0.000 0.449 811 I N -0.646 119.893 120.570 -0.051 0.000 2.429 811 I HA 0.064 5.427 4.170 1.988 0.000 0.247 811 I C 0.415 176.502 176.117 -0.050 0.000 1.099 811 I CA 0.698 62.002 61.300 0.007 0.000 1.422 811 I CB 0.016 38.078 38.000 0.103 0.000 1.112 811 I HN 0.008 nan 8.210 nan 0.000 0.430 812 D N -1.547 118.754 120.400 -0.164 0.000 2.713 812 D HA 0.282 6.114 4.640 1.988 0.000 0.306 812 D C -1.536 174.336 176.300 -0.714 0.000 1.299 812 D CA -0.324 53.417 54.000 -0.432 0.000 0.823 812 D CB 2.166 42.645 40.800 -0.534 0.000 1.353 812 D HN -0.244 nan 8.370 nan 0.000 0.447 813 V N 1.146 120.645 119.914 -0.692 0.000 2.630 813 V HA 0.751 6.064 4.120 1.988 0.000 0.305 813 V C -1.147 174.517 176.094 -0.717 0.000 1.046 813 V CA -0.262 61.689 62.300 -0.583 0.000 0.934 813 V CB 0.983 32.673 31.823 -0.222 0.000 1.003 813 V HN 0.402 nan 8.190 nan 0.000 0.451 814 F N 5.524 125.510 119.950 0.060 0.000 2.557 814 F HA 0.564 5.130 4.527 0.064 0.000 0.316 814 F C -0.761 175.124 175.800 0.141 0.000 1.141 814 F CA -0.654 57.442 58.000 0.161 0.000 0.922 814 F CB 1.447 40.539 39.000 0.154 0.000 1.194 814 F HN 0.356 nan 8.300 nan 0.000 0.443 815 Y N 3.501 123.973 120.300 0.287 0.000 2.360 815 Y HA 0.685 6.409 4.550 1.958 0.000 0.337 815 Y C -0.248 175.807 175.900 0.257 0.000 1.039 815 Y CA -1.004 57.191 58.100 0.158 0.000 1.109 815 Y CB 1.605 40.101 38.460 0.059 0.000 1.201 815 Y HN 0.543 nan 8.280 nan 0.000 0.458 816 F N -0.791 119.264 119.950 0.175 0.000 2.779 816 F HA 0.814 6.516 4.527 1.957 0.000 0.316 816 F C -1.129 174.672 175.800 0.003 0.000 1.164 816 F CA -1.264 56.789 58.000 0.088 0.000 0.924 816 F CB 1.209 40.254 39.000 0.076 0.000 1.348 816 F HN 0.295 nan 8.300 nan 0.000 0.467 817 S N 0.302 116.101 115.700 0.167 0.000 2.599 817 S HA 0.928 6.591 4.470 1.988 0.000 0.294 817 S C -0.789 173.785 174.600 -0.044 0.000 1.094 817 S CA -0.267 57.904 58.200 -0.049 0.000 0.931 817 S CB 1.324 64.504 63.200 -0.034 0.000 1.093 817 S HN 1.784 nan 8.310 nan 0.000 0.488 818 C N 0.638 119.789 119.300 -0.248 0.000 3.291 818 C HA 0.788 6.441 4.460 1.988 0.000 0.316 818 C C -1.173 173.681 174.990 -0.227 0.000 1.391 818 C CA -1.183 57.617 59.018 -0.363 0.000 1.394 818 C CB -0.196 26.889 27.740 -1.091 0.000 1.744 818 C HN 0.942 nan 8.230 nan 0.000 0.461 819 L N 1.772 122.928 121.223 -0.111 0.000 2.296 819 L HA 0.542 6.075 4.340 1.988 0.000 0.286 819 L C -0.334 176.453 176.870 -0.139 0.000 1.023 819 L CA -0.519 54.274 54.840 -0.078 0.000 0.812 819 L CB 1.235 43.306 42.059 0.019 0.000 1.223 819 L HN 0.603 nan 8.230 nan 0.000 0.421 820 I N 5.579 125.947 120.570 -0.336 0.000 2.396 820 I HA 0.176 5.539 4.170 1.988 0.000 0.289 820 I C -1.863 174.027 176.117 -0.378 0.000 1.056 820 I CA -1.708 59.190 61.300 -0.670 0.000 1.365 820 I CB 0.634 38.208 38.000 -0.711 0.000 1.407 820 I HN 0.330 nan 8.210 nan 0.000 0.509 821 P HA 0.049 nan 4.420 nan 0.000 0.271 821 P C 0.738 177.854 177.300 -0.306 0.000 1.216 821 P CA -0.201 62.796 63.100 -0.172 0.000 0.771 821 P CB 1.108 32.773 31.700 -0.059 0.000 0.864 822 L N 2.369 123.430 121.223 -0.270 0.000 2.275 822 L HA -0.150 5.383 4.340 1.988 0.000 0.215 822 L C 2.190 178.581 176.870 -0.800 0.000 1.119 822 L CA 1.436 56.044 54.840 -0.387 0.000 0.790 822 L CB -0.767 41.225 42.059 -0.111 0.000 0.919 822 L HN 0.544 nan 8.230 nan 0.000 0.443 823 N N 0.945 119.065 118.700 -0.967 0.000 2.289 823 N HA -0.158 5.775 4.740 1.988 0.000 0.184 823 N C 1.576 176.517 175.510 -0.949 0.000 1.016 823 N CA 1.734 53.850 53.050 -1.557 0.000 0.872 823 N CB -0.860 37.148 38.487 -0.799 0.000 0.973 823 N HN 0.375 nan 8.380 nan 0.000 0.433 824 V N -1.724 117.840 119.914 -0.582 0.000 3.305 824 V HA 0.085 5.397 4.120 1.988 0.000 0.269 824 V C 1.720 177.425 176.094 -0.649 0.000 1.157 824 V CA 0.820 62.824 62.300 -0.494 0.000 1.157 824 V CB -0.769 30.948 31.823 -0.177 0.000 0.772 824 V HN 0.187 nan 8.190 nan 0.000 0.498 825 L N -0.733 120.142 121.223 -0.581 0.000 2.667 825 L HA 0.388 5.920 4.340 1.988 0.000 0.232 825 L C 0.187 176.963 176.870 -0.156 0.000 1.138 825 L CA -0.278 54.317 54.840 -0.408 0.000 0.921 825 L CB -0.124 41.625 42.059 -0.517 0.000 1.180 825 L HN 0.192 nan 8.230 nan 0.000 0.487 826 F N 1.851 121.583 119.950 -0.363 0.000 2.445 826 F HA 0.216 5.937 4.527 1.990 0.000 0.359 826 F C 0.762 176.473 175.800 -0.149 0.000 1.101 826 F CA -1.426 56.450 58.000 -0.207 0.000 1.177 826 F CB 0.337 39.269 39.000 -0.113 0.000 1.110 826 F HN -0.265 nan 8.300 nan 0.000 0.522 827 V N 0.875 120.838 119.914 0.082 0.000 2.953 827 V HA 0.292 5.605 4.120 1.988 0.000 0.304 827 V C 0.950 177.150 176.094 0.176 0.000 1.073 827 V CA -0.541 61.808 62.300 0.082 0.000 1.064 827 V CB 1.145 32.958 31.823 -0.017 0.000 1.047 827 V HN 0.631 nan 8.190 nan 0.000 0.478 828 E N 0.663 120.968 120.200 0.175 0.000 2.106 828 E HA -0.137 5.406 4.350 1.988 0.000 0.192 828 E C 0.885 177.590 176.600 0.176 0.000 0.984 828 E CA 1.555 58.083 56.400 0.214 0.000 0.806 828 E CB -0.356 29.424 29.700 0.134 0.000 0.750 828 E HN 1.025 nan 8.360 nan 0.000 0.458 829 D N -0.551 119.891 120.400 0.071 0.000 2.741 829 D HA 0.228 6.061 4.640 1.988 0.000 0.233 829 D C 0.494 176.795 176.300 0.002 0.000 1.160 829 D CA 0.158 54.166 54.000 0.014 0.000 1.003 829 D CB -0.056 40.752 40.800 0.014 0.000 1.064 829 D HN 0.223 nan 8.370 nan 0.000 0.503 830 G N 1.753 110.592 108.800 0.064 0.000 3.735 830 G HA2 0.003 5.156 3.960 1.988 0.000 0.283 830 G HA3 0.003 5.156 3.960 1.988 0.000 0.283 830 G C 0.310 175.450 174.900 0.399 0.000 1.007 830 G CA -0.508 44.681 45.100 0.148 0.000 0.821 830 G HN 0.219 nan 8.290 nan 0.000 0.505 831 K N 1.333 121.744 120.400 0.019 0.000 2.250 831 K HA 0.450 5.962 4.320 1.988 0.000 0.280 831 K C 0.158 176.860 176.600 0.169 0.000 1.098 831 K CA -0.669 55.599 56.287 -0.032 0.000 0.916 831 K CB 0.499 32.710 32.500 -0.481 0.000 1.209 831 K HN 0.121 nan 8.250 nan 0.000 0.461 832 M N 3.746 123.472 119.600 0.211 0.000 2.228 832 M HA 0.038 5.711 4.480 1.988 0.000 0.351 832 M C -0.240 176.065 176.300 0.007 0.000 1.233 832 M CA 0.293 55.573 55.300 -0.033 0.000 1.129 832 M CB 0.555 33.074 32.600 -0.136 0.000 1.604 832 M HN 0.574 nan 8.290 nan 0.000 0.457 833 E N 3.431 123.613 120.200 -0.030 0.000 2.437 833 E HA -0.066 5.477 4.350 1.988 0.000 0.263 833 E C 0.710 177.316 176.600 0.010 0.000 1.030 833 E CA -0.030 56.362 56.400 -0.014 0.000 0.934 833 E CB 0.613 30.299 29.700 -0.023 0.000 0.943 833 E HN 0.648 nan 8.360 nan 0.000 0.444 834 R N 2.513 123.013 120.500 -0.001 0.000 2.073 834 R HA -0.198 5.335 4.340 1.988 0.000 0.234 834 R C 2.062 178.383 176.300 0.034 0.000 1.134 834 R CA 1.503 57.602 56.100 -0.001 0.000 0.952 834 R CB -0.347 29.927 30.300 -0.045 0.000 0.850 834 R HN 0.533 nan 8.270 nan 0.000 0.433 835 Q N 0.614 120.418 119.800 0.007 0.000 2.096 835 Q HA -0.097 5.435 4.340 1.988 0.000 0.204 835 Q C 2.245 178.252 176.000 0.011 0.000 0.982 835 Q CA 1.430 57.236 55.803 0.005 0.000 0.850 835 Q CB -0.567 28.166 28.738 -0.009 0.000 0.901 835 Q HN 0.111 nan 8.270 nan 0.000 0.422 836 V N 0.282 120.192 119.914 -0.006 0.000 2.427 836 V HA -0.220 5.093 4.120 1.988 0.000 0.248 836 V C 1.866 177.937 176.094 -0.038 0.000 1.051 836 V CA 1.630 63.899 62.300 -0.051 0.000 1.048 836 V CB -0.641 31.113 31.823 -0.115 0.000 0.666 836 V HN 0.285 nan 8.190 nan 0.000 0.456 837 F N 0.543 120.426 119.950 -0.112 0.000 2.095 837 F HA -0.203 5.517 4.527 1.988 0.000 0.298 837 F C 2.044 177.841 175.800 -0.004 0.000 1.104 837 F CA 1.743 59.706 58.000 -0.060 0.000 1.232 837 F CB -0.242 38.725 39.000 -0.054 0.000 0.987 837 F HN 0.027 nan 8.300 nan 0.000 0.475 838 L N -0.414 120.942 121.223 0.222 0.000 2.046 838 L HA -0.183 5.350 4.340 1.988 0.000 0.208 838 L C 2.751 179.661 176.870 0.066 0.000 1.077 838 L CA 1.198 56.118 54.840 0.133 0.000 0.747 838 L CB -1.127 40.965 42.059 0.054 0.000 0.896 838 L HN 0.215 nan 8.230 nan 0.000 0.432 839 A N -0.650 122.181 122.820 0.019 0.000 1.930 839 A HA -0.159 5.354 4.320 1.988 0.000 0.217 839 A C 2.355 179.919 177.584 -0.034 0.000 1.175 839 A CA 2.153 54.186 52.037 -0.007 0.000 0.627 839 A CB -0.782 18.204 19.000 -0.023 0.000 0.815 839 A HN 0.381 nan 8.150 nan 0.000 0.443 840 T N -1.550 112.953 114.554 -0.085 0.000 2.812 840 T HA -0.138 5.404 4.350 1.988 0.000 0.264 840 T C 1.639 176.265 174.700 -0.123 0.000 1.042 840 T CA 0.903 62.920 62.100 -0.140 0.000 1.140 840 T CB -0.300 68.425 68.868 -0.238 0.000 0.870 840 T HN 0.679 nan 8.240 nan 0.000 0.445 841 W N 2.662 123.764 121.300 -0.329 0.000 2.363 841 W HA -0.067 5.785 4.660 1.988 0.000 0.296 841 W C 2.146 178.592 176.519 -0.121 0.000 1.212 841 W CA 1.267 58.457 57.345 -0.258 0.000 1.260 841 W CB -0.242 29.062 29.460 -0.259 0.000 1.131 841 W HN 0.224 nan 8.180 nan 0.000 0.530 842 K N 0.288 120.763 120.400 0.125 0.000 2.025 842 K HA -0.226 5.287 4.320 1.988 0.000 0.207 842 K C 1.794 178.373 176.600 -0.035 0.000 1.049 842 K CA 2.059 58.382 56.287 0.059 0.000 0.933 842 K CB -0.525 32.012 32.500 0.061 0.000 0.714 842 K HN -0.100 nan 8.250 nan 0.000 0.438 843 D N 0.396 120.765 120.400 -0.052 0.000 2.117 843 D HA -0.059 5.774 4.640 1.988 0.000 0.198 843 D C 0.371 176.615 176.300 -0.095 0.000 0.982 843 D CA 0.560 54.522 54.000 -0.064 0.000 0.828 843 D CB 0.054 40.819 40.800 -0.059 0.000 0.967 843 D HN 0.139 nan 8.370 nan 0.000 0.464 844 I N 1.947 122.431 120.570 -0.143 0.000 2.668 844 I HA 0.044 5.407 4.170 1.988 0.000 0.285 844 I C -1.929 174.081 176.117 -0.177 0.000 1.168 844 I CA -1.559 59.642 61.300 -0.166 0.000 1.424 844 I CB 0.634 38.496 38.000 -0.229 0.000 1.377 844 I HN -0.014 nan 8.210 nan 0.000 0.560 845 P HA -0.001 nan 4.420 nan 0.000 0.264 845 P C -0.066 177.147 177.300 -0.145 0.000 1.183 845 P CA 0.159 63.192 63.100 -0.111 0.000 0.763 845 P CB 0.419 32.071 31.700 -0.079 0.000 0.807 846 N N 1.776 120.401 118.700 -0.125 0.000 2.443 846 N HA -0.166 5.766 4.740 1.988 0.000 0.184 846 N C 1.391 176.837 175.510 -0.107 0.000 1.037 846 N CA 0.838 53.810 53.050 -0.129 0.000 0.896 846 N CB -0.414 38.026 38.487 -0.078 0.000 0.959 846 N HN 0.624 nan 8.380 nan 0.000 0.442 847 E N -0.352 119.797 120.200 -0.085 0.000 2.418 847 E HA -0.066 5.477 4.350 1.988 0.000 0.197 847 E C 0.511 177.066 176.600 -0.075 0.000 1.026 847 E CA 0.730 57.088 56.400 -0.070 0.000 0.862 847 E CB -0.088 29.581 29.700 -0.052 0.000 0.799 847 E HN 0.202 nan 8.360 nan 0.000 0.518 848 N N 1.255 119.898 118.700 -0.095 0.000 2.446 848 N HA -0.029 5.904 4.740 1.988 0.000 0.179 848 N C -0.006 175.443 175.510 -0.101 0.000 1.054 848 N CA 0.311 53.308 53.050 -0.087 0.000 0.905 848 N CB 0.157 38.587 38.487 -0.095 0.000 0.973 848 N HN 0.354 nan 8.380 nan 0.000 0.448 849 E N 0.885 121.001 120.200 -0.140 0.000 2.366 849 E HA 0.122 5.664 4.350 1.988 0.000 0.266 849 E C -0.803 175.737 176.600 -0.101 0.000 1.015 849 E CA 0.078 56.393 56.400 -0.141 0.000 0.906 849 E CB 0.347 29.950 29.700 -0.161 0.000 0.979 849 E HN 0.120 nan 8.360 nan 0.000 0.443 850 L N 4.129 125.306 121.223 -0.076 0.000 2.381 850 L HA 0.393 5.926 4.340 1.988 0.000 0.268 850 L C -0.245 176.457 176.870 -0.279 0.000 0.997 850 L CA -0.765 53.961 54.840 -0.190 0.000 0.818 850 L CB 2.039 44.027 42.059 -0.119 0.000 1.310 850 L HN 0.537 nan 8.230 nan 0.000 0.416 851 Q N 2.148 121.622 119.800 -0.543 0.000 2.345 851 Q HA 0.683 6.216 4.340 1.988 0.000 0.268 851 Q C -1.714 173.789 176.000 -0.827 0.000 1.054 851 Q CA -0.641 54.908 55.803 -0.424 0.000 0.835 851 Q CB 2.991 31.606 28.738 -0.205 0.000 1.339 851 Q HN 0.350 nan 8.270 nan 0.000 0.447 852 F N 0.129 119.990 119.950 -0.149 0.000 2.601 852 F HA 0.288 6.008 4.527 1.988 0.000 0.309 852 F C -0.266 175.445 175.800 -0.147 0.000 1.089 852 F CA -1.047 56.780 58.000 -0.289 0.000 0.940 852 F CB 1.776 40.446 39.000 -0.549 0.000 1.273 852 F HN 0.176 nan 8.300 nan 0.000 0.450 853 Q N 2.674 122.495 119.800 0.035 0.000 2.303 853 Q HA 0.461 5.994 4.340 1.988 0.000 0.257 853 Q C -0.688 175.430 176.000 0.196 0.000 0.941 853 Q CA -0.327 55.531 55.803 0.091 0.000 0.931 853 Q CB 2.302 31.064 28.738 0.039 0.000 1.215 853 Q HN 0.605 nan 8.270 nan 0.000 0.437 854 I N 3.418 124.115 120.570 0.211 0.000 2.291 854 I HA 0.111 5.474 4.170 1.988 0.000 0.292 854 I C 0.493 176.605 176.117 -0.007 0.000 1.064 854 I CA -0.058 61.348 61.300 0.177 0.000 1.269 854 I CB 0.362 38.467 38.000 0.175 0.000 1.418 854 I HN 0.087 nan 8.210 nan 0.000 0.485 855 K N 6.056 126.453 120.400 -0.004 0.000 2.174 855 K HA 0.264 5.777 4.320 1.988 0.000 0.275 855 K C 0.181 176.676 176.600 -0.175 0.000 1.015 855 K CA -0.547 55.700 56.287 -0.066 0.000 0.933 855 K CB 0.742 33.241 32.500 -0.002 0.000 1.025 855 K HN 0.502 nan 8.250 nan 0.000 0.463 856 E N -0.257 119.802 120.200 -0.235 0.000 2.269 856 E HA -0.261 5.282 4.350 1.988 0.000 0.223 856 E C -0.718 175.500 176.600 -0.637 0.000 1.244 856 E CA 0.171 56.359 56.400 -0.353 0.000 0.713 856 E CB -1.372 28.276 29.700 -0.087 0.000 1.178 856 E HN 0.427 nan 8.360 nan 0.000 0.370 857 C N 1.022 119.799 119.300 -0.872 0.000 2.351 857 C HA 0.386 6.039 4.460 1.988 0.000 0.326 857 C C 0.668 174.983 174.990 -1.124 0.000 1.272 857 C CA -0.490 58.012 59.018 -0.859 0.000 1.650 857 C CB 0.393 27.697 27.740 -0.726 0.000 2.257 857 C HN 0.485 nan 8.230 nan 0.000 0.505 858 H N 5.371 124.336 119.070 -0.174 0.000 2.665 858 H HA 0.224 5.973 4.556 1.988 0.000 0.248 858 H C -0.249 175.156 175.328 0.128 0.000 1.175 858 H CA -0.128 55.925 56.048 0.008 0.000 0.952 858 H CB -0.100 29.663 29.762 0.002 0.000 1.883 858 H HN 0.507 nan 8.280 nan 0.000 0.623 859 L N 2.568 123.922 121.223 0.219 0.000 2.426 859 L HA 0.039 5.571 4.340 1.988 0.000 0.271 859 L C 0.895 177.906 176.870 0.235 0.000 1.169 859 L CA -0.502 54.457 54.840 0.198 0.000 0.836 859 L CB 0.361 42.510 42.059 0.150 0.000 1.112 859 L HN 0.290 nan 8.230 nan 0.000 0.465 860 N N 1.970 120.747 118.700 0.129 0.000 2.317 860 N HA 0.134 6.067 4.740 1.988 0.000 0.245 860 N C 0.675 176.200 175.510 0.024 0.000 1.294 860 N CA 0.099 53.192 53.050 0.071 0.000 0.924 860 N CB 0.569 39.084 38.487 0.047 0.000 1.186 860 N HN 0.631 nan 8.380 nan 0.000 0.495 861 A N -0.098 122.705 122.820 -0.028 0.000 1.908 861 A HA -0.196 5.317 4.320 1.988 0.000 0.218 861 A C 1.486 179.057 177.584 -0.023 0.000 1.181 861 A CA 1.669 53.671 52.037 -0.058 0.000 0.627 861 A CB -0.742 18.213 19.000 -0.074 0.000 0.818 861 A HN 0.778 nan 8.150 nan 0.000 0.445 862 D N -0.610 119.785 120.400 -0.007 0.000 2.144 862 D HA -0.087 5.746 4.640 1.988 0.000 0.200 862 D C 1.928 178.232 176.300 0.007 0.000 0.978 862 D CA 1.797 55.797 54.000 0.000 0.000 0.833 862 D CB -0.606 40.197 40.800 0.004 0.000 0.961 862 D HN 0.414 nan 8.370 nan 0.000 0.470 863 T N 0.927 115.491 114.554 0.017 0.000 2.737 863 T HA -0.069 5.474 4.350 1.988 0.000 0.265 863 T C 2.361 177.073 174.700 0.020 0.000 1.038 863 T CA 0.542 62.655 62.100 0.022 0.000 1.144 863 T CB -0.319 68.572 68.868 0.037 0.000 0.866 863 T HN -0.046 nan 8.240 nan 0.000 0.434 864 V N 1.841 121.773 119.914 0.031 0.000 2.252 864 V HA -0.216 5.097 4.120 1.988 0.000 0.249 864 V C 2.735 178.827 176.094 -0.003 0.000 1.056 864 V CA 2.088 64.407 62.300 0.031 0.000 1.022 864 V CB -0.914 30.938 31.823 0.048 0.000 0.641 864 V HN 0.456 nan 8.190 nan 0.000 0.445 865 S N -0.362 115.334 115.700 -0.007 0.000 2.370 865 S HA -0.239 5.424 4.470 1.988 0.000 0.226 865 S C 2.208 176.796 174.600 -0.021 0.000 1.033 865 S CA 1.803 59.995 58.200 -0.014 0.000 1.011 865 S CB -0.442 62.754 63.200 -0.005 0.000 0.852 865 S HN 0.650 nan 8.310 nan 0.000 0.457 866 S N 1.240 116.933 115.700 -0.011 0.000 2.355 866 S HA -0.087 5.576 4.470 1.988 0.000 0.222 866 S C 1.826 176.412 174.600 -0.025 0.000 1.031 866 S CA 1.169 59.363 58.200 -0.010 0.000 0.993 866 S CB -0.211 62.989 63.200 0.002 0.000 0.859 866 S HN 0.429 nan 8.310 nan 0.000 0.453 867 K N 0.466 120.850 120.400 -0.027 0.000 2.026 867 K HA 0.013 5.526 4.320 1.988 0.000 0.208 867 K C 2.151 178.710 176.600 -0.068 0.000 1.048 867 K CA 1.550 57.815 56.287 -0.036 0.000 0.929 867 K CB -0.372 32.106 32.500 -0.036 0.000 0.713 867 K HN 0.371 nan 8.250 nan 0.000 0.439 868 L N 0.835 121.999 121.223 -0.099 0.000 2.046 868 L HA -0.230 5.303 4.340 1.988 0.000 0.208 868 L C 2.791 179.557 176.870 -0.173 0.000 1.077 868 L CA 1.286 56.030 54.840 -0.160 0.000 0.747 868 L CB -0.368 41.573 42.059 -0.197 0.000 0.896 868 L HN 0.309 nan 8.230 nan 0.000 0.432 869 Q N 0.215 119.920 119.800 -0.158 0.000 2.170 869 Q HA -0.210 5.322 4.340 1.988 0.000 0.203 869 Q C 1.791 177.689 176.000 -0.170 0.000 0.976 869 Q CA 1.516 57.182 55.803 -0.229 0.000 0.858 869 Q CB 0.097 28.786 28.738 -0.083 0.000 0.907 869 Q HN 0.455 nan 8.270 nan 0.000 0.433 870 N N 0.625 119.277 118.700 -0.079 0.000 2.453 870 N HA -0.089 5.844 4.740 1.988 0.000 0.183 870 N C 0.323 175.821 175.510 -0.021 0.000 1.041 870 N CA 0.838 53.867 53.050 -0.035 0.000 0.900 870 N CB -0.049 38.431 38.487 -0.011 0.000 0.961 870 N HN 0.335 nan 8.380 nan 0.000 0.443 871 N N 0.930 119.612 118.700 -0.031 0.000 2.238 871 N HA 0.071 6.003 4.740 1.988 0.000 0.222 871 N C -0.589 174.983 175.510 0.102 0.000 1.133 871 N CA -0.081 53.001 53.050 0.053 0.000 0.854 871 N CB 0.380 38.900 38.487 0.054 0.000 1.041 871 N HN 0.020 nan 8.380 nan 0.000 0.510 872 N N 0.090 118.731 118.700 -0.099 0.000 2.776 872 N HA -0.128 5.805 4.740 1.988 0.000 0.250 872 N C -1.001 174.284 175.510 -0.376 0.000 1.112 872 N CA 0.435 53.347 53.050 -0.230 0.000 0.733 872 N CB -1.458 37.152 38.487 0.205 0.000 1.097 872 N HN 0.016 nan 8.380 nan 0.000 0.558 873 V N 1.641 121.297 119.914 -0.430 0.000 2.334 873 V HA 0.353 5.666 4.120 1.988 0.000 0.281 873 V C -0.058 175.826 176.094 -0.349 0.000 1.016 873 V CA -0.607 61.518 62.300 -0.291 0.000 0.832 873 V CB 0.547 32.253 31.823 -0.195 0.000 0.999 873 V HN 0.061 nan 8.190 nan 0.000 0.439 874 Y N 1.856 122.205 120.300 0.082 0.000 2.323 874 Y HA 0.443 6.186 4.550 1.988 0.000 0.331 874 Y C 1.060 176.999 175.900 0.066 0.000 1.092 874 Y CA -0.540 57.606 58.100 0.077 0.000 1.150 874 Y CB 1.585 40.106 38.460 0.102 0.000 1.200 874 Y HN 0.475 nan 8.280 nan 0.000 0.472 875 T N 5.149 119.804 114.554 0.169 0.000 2.727 875 T HA 0.204 5.746 4.350 1.988 0.000 0.298 875 T C 1.144 175.876 174.700 0.053 0.000 0.942 875 T CA -0.316 61.831 62.100 0.079 0.000 0.997 875 T CB 0.325 69.213 68.868 0.034 0.000 0.917 875 T HN 0.453 nan 8.240 nan 0.000 0.487 876 I N 1.773 122.328 120.570 -0.024 0.000 2.584 876 I HA 0.291 5.653 4.170 1.988 0.000 0.255 876 I C 1.282 177.324 176.117 -0.126 0.000 1.145 876 I CA 0.436 61.672 61.300 -0.107 0.000 1.462 876 I CB -0.983 36.827 38.000 -0.317 0.000 1.102 876 I HN 0.609 nan 8.210 nan 0.000 0.433 877 A N 0.656 123.412 122.820 -0.106 0.000 2.605 877 A HA 0.621 6.134 4.320 1.988 0.000 0.294 877 A C -0.625 176.968 177.584 0.014 0.000 1.062 877 A CA -0.662 51.341 52.037 -0.056 0.000 0.682 877 A CB 1.852 20.784 19.000 -0.114 0.000 1.278 877 A HN 0.063 nan 8.150 nan 0.000 0.410 878 K N 1.634 122.039 120.400 0.008 0.000 2.507 878 K HA 0.622 6.135 4.320 1.988 0.000 0.252 878 K C -1.124 175.483 176.600 0.012 0.000 0.943 878 K CA -0.649 55.638 56.287 0.000 0.000 0.808 878 K CB 1.139 33.625 32.500 -0.024 0.000 1.142 878 K HN 0.725 nan 8.250 nan 0.000 0.426 879 R N 2.523 123.041 120.500 0.029 0.000 2.750 879 R HA 0.286 5.819 4.340 1.988 0.000 0.281 879 R C -1.083 175.218 176.300 0.002 0.000 0.972 879 R CA -1.072 55.043 56.100 0.025 0.000 0.912 879 R CB 1.649 31.988 30.300 0.065 0.000 1.187 879 R HN 0.720 nan 8.270 nan 0.000 0.464 880 N N 0.439 119.137 118.700 -0.003 0.000 2.417 880 N HA 0.377 6.310 4.740 1.988 0.000 0.274 880 N C -1.642 173.867 175.510 -0.001 0.000 0.987 880 N CA -0.379 52.665 53.050 -0.009 0.000 0.912 880 N CB 1.373 39.852 38.487 -0.012 0.000 1.177 880 N HN 0.177 nan 8.380 nan 0.000 0.490 881 V N 3.444 123.358 119.914 0.000 0.000 2.569 881 V HA 0.291 5.604 4.120 1.988 0.000 0.301 881 V C 0.111 176.209 176.094 0.005 0.000 1.044 881 V CA -0.538 61.766 62.300 0.007 0.000 0.874 881 V CB 1.396 33.229 31.823 0.017 0.000 1.002 881 V HN 0.922 nan 8.190 nan 0.000 0.424 882 E N 3.589 123.792 120.200 0.006 0.000 2.440 882 E HA -0.263 5.280 4.350 1.988 0.000 0.246 882 E C 1.069 177.672 176.600 0.005 0.000 1.165 882 E CA 0.784 57.188 56.400 0.007 0.000 0.726 882 E CB -0.952 28.754 29.700 0.010 0.000 1.271 882 E HN 1.618 nan 8.360 nan 0.000 0.397 883 G N -0.065 108.736 108.800 0.002 0.000 2.160 883 G HA2 -0.341 4.812 3.960 1.988 0.000 0.251 883 G HA3 -0.341 4.812 3.960 1.988 0.000 0.251 883 G C -0.103 174.796 174.900 -0.003 0.000 1.008 883 G CA 0.718 45.819 45.100 0.001 0.000 0.724 883 G HN 0.352 nan 8.290 nan 0.000 0.514 884 Q N -0.098 119.696 119.800 -0.009 0.000 2.356 884 Q HA 0.428 5.961 4.340 1.988 0.000 0.270 884 Q C -1.343 174.632 176.000 -0.042 0.000 1.058 884 Q CA -1.030 54.759 55.803 -0.023 0.000 0.802 884 Q CB 1.873 30.601 28.738 -0.017 0.000 1.303 884 Q HN 0.214 nan 8.270 nan 0.000 0.444 885 D N 2.609 122.966 120.400 -0.072 0.000 2.308 885 D HA 0.274 6.106 4.640 1.988 0.000 0.251 885 D C -0.416 175.805 176.300 -0.131 0.000 1.127 885 D CA 0.219 54.163 54.000 -0.093 0.000 0.876 885 D CB 0.907 41.640 40.800 -0.111 0.000 1.176 885 D HN 0.273 nan 8.370 nan 0.000 0.446 886 M N 3.164 122.686 119.600 -0.131 0.000 2.085 886 M HA 0.339 6.012 4.480 1.988 0.000 0.309 886 M C -0.644 175.452 176.300 -0.340 0.000 0.947 886 M CA -0.504 54.649 55.300 -0.244 0.000 0.918 886 M CB 1.201 33.712 32.600 -0.147 0.000 1.504 886 M HN 0.106 nan 8.290 nan 0.000 0.420 887 L N 3.986 124.953 121.223 -0.426 0.000 2.287 887 L HA 0.478 6.011 4.340 1.988 0.000 0.287 887 L C -1.146 175.397 176.870 -0.545 0.000 1.022 887 L CA -0.723 53.917 54.840 -0.333 0.000 0.814 887 L CB 0.990 42.949 42.059 -0.168 0.000 1.217 887 L HN 0.503 nan 8.230 nan 0.000 0.420 888 Y N 2.348 122.541 120.300 -0.177 0.000 2.335 888 Y HA 0.429 6.172 4.550 1.988 0.000 0.339 888 Y C 0.107 175.868 175.900 -0.233 0.000 0.987 888 Y CA -0.458 57.467 58.100 -0.292 0.000 1.140 888 Y CB 1.365 39.434 38.460 -0.651 0.000 1.173 888 Y HN 0.513 nan 8.280 nan 0.000 0.486 889 Q N 1.636 121.516 119.800 0.134 0.000 2.413 889 Q HA 0.761 6.294 4.340 1.988 0.000 0.276 889 Q C -1.035 175.241 176.000 0.461 0.000 1.099 889 Q CA -1.212 54.732 55.803 0.235 0.000 0.814 889 Q CB 2.661 31.542 28.738 0.237 0.000 1.379 889 Q HN 0.690 nan 8.270 nan 0.000 0.436 890 S N 0.682 116.635 115.700 0.422 0.000 2.595 890 S HA 0.895 6.558 4.470 1.988 0.000 0.281 890 S C -1.174 173.667 174.600 0.401 0.000 1.117 890 S CA -0.789 57.714 58.200 0.505 0.000 0.873 890 S CB 1.426 64.984 63.200 0.596 0.000 1.108 890 S HN 0.584 nan 8.310 nan 0.000 0.477 891 L N -1.458 119.962 121.223 0.329 0.000 2.568 891 L HA 0.818 6.351 4.340 1.988 0.000 0.257 891 L C -1.257 175.573 176.870 -0.067 0.000 1.024 891 L CA -0.816 54.055 54.840 0.051 0.000 0.854 891 L CB 1.864 43.690 42.059 -0.388 0.000 1.460 891 L HN 0.902 nan 8.230 nan 0.000 0.409 892 K N 1.655 121.868 120.400 -0.311 0.000 2.482 892 K HA 0.673 6.186 4.320 1.988 0.000 0.251 892 K C -1.417 174.999 176.600 -0.306 0.000 0.936 892 K CA -0.663 55.291 56.287 -0.555 0.000 0.791 892 K CB 1.817 33.650 32.500 -1.110 0.000 1.213 892 K HN 0.845 nan 8.250 nan 0.000 0.428 893 L N 2.043 123.134 121.223 -0.220 0.000 2.468 893 L HA 0.229 5.762 4.340 1.988 0.000 0.254 893 L C 1.964 178.770 176.870 -0.107 0.000 1.171 893 L CA -0.409 54.372 54.840 -0.099 0.000 0.809 893 L CB 0.940 42.976 42.059 -0.038 0.000 1.155 893 L HN 0.868 nan 8.230 nan 0.000 0.473 894 T N -2.650 111.854 114.554 -0.083 0.000 2.929 894 T HA -0.130 5.413 4.350 1.988 0.000 0.271 894 T C 1.106 175.807 174.700 0.002 0.000 1.085 894 T CA 1.170 63.239 62.100 -0.051 0.000 1.125 894 T CB -0.502 68.332 68.868 -0.056 0.000 0.874 894 T HN 0.729 nan 8.240 nan 0.000 0.494 895 N N 1.209 119.948 118.700 0.065 0.000 2.268 895 N HA 0.272 6.204 4.740 1.988 0.000 0.204 895 N C 1.383 176.909 175.510 0.027 0.000 1.124 895 N CA 0.399 53.499 53.050 0.083 0.000 0.838 895 N CB -0.167 38.423 38.487 0.172 0.000 0.994 895 N HN 0.600 nan 8.380 nan 0.000 0.489 896 G N 0.139 108.914 108.800 -0.042 0.000 2.176 896 G HA2 -0.247 4.906 3.960 1.988 0.000 0.232 896 G HA3 -0.247 4.906 3.960 1.988 0.000 0.232 896 G C -0.149 174.682 174.900 -0.115 0.000 0.986 896 G CA 0.010 45.054 45.100 -0.094 0.000 0.643 896 G HN 0.377 nan 8.290 nan 0.000 0.522 897 I N 0.821 121.362 120.570 -0.048 0.000 2.533 897 I HA 0.292 5.654 4.170 1.988 0.000 0.284 897 I C 0.602 176.690 176.117 -0.048 0.000 1.109 897 I CA -0.380 60.934 61.300 0.023 0.000 1.412 897 I CB 0.317 38.373 38.000 0.092 0.000 1.396 897 I HN 0.163 nan 8.210 nan 0.000 0.543 898 W N 7.106 128.430 121.300 0.039 0.000 2.376 898 W HA 0.519 6.372 4.660 1.989 0.000 0.322 898 W C -0.443 176.094 176.519 0.030 0.000 1.160 898 W CA -0.349 57.016 57.345 0.033 0.000 1.218 898 W CB 0.757 30.237 29.460 0.033 0.000 1.205 898 W HN 0.192 nan 8.180 nan 0.000 0.559 899 I N 3.695 124.448 120.570 0.305 0.000 2.465 899 I HA 0.327 5.690 4.170 1.988 0.000 0.291 899 I C -0.466 175.825 176.117 0.290 0.000 1.014 899 I CA -0.597 60.834 61.300 0.219 0.000 1.093 899 I CB 1.032 39.111 38.000 0.132 0.000 1.267 899 I HN 0.090 nan 8.210 nan 0.000 0.431 900 L N 5.438 126.815 121.223 0.257 0.000 2.325 900 L HA 0.932 6.465 4.340 1.988 0.000 0.278 900 L C -0.141 177.043 176.870 0.523 0.000 1.023 900 L CA -0.740 54.333 54.840 0.388 0.000 0.811 900 L CB 1.707 43.874 42.059 0.180 0.000 1.249 900 L HN 0.704 nan 8.230 nan 0.000 0.431 901 A N 2.178 125.383 122.820 0.641 0.000 2.449 901 A HA 0.605 6.117 4.320 1.988 0.000 0.302 901 A C -1.165 176.652 177.584 0.388 0.000 1.048 901 A CA -0.523 51.804 52.037 0.484 0.000 0.708 901 A CB 1.978 21.152 19.000 0.291 0.000 1.274 901 A HN 0.735 nan 8.150 nan 0.000 0.410 902 E N 1.830 122.179 120.200 0.248 0.000 2.165 902 E HA 0.523 6.066 4.350 1.988 0.000 0.266 902 E C -1.992 174.551 176.600 -0.096 0.000 0.889 902 E CA -0.597 55.717 56.400 -0.144 0.000 0.756 902 E CB 1.349 30.947 29.700 -0.170 0.000 1.131 902 E HN 0.560 nan 8.360 nan 0.000 0.411 903 L N 5.123 126.238 121.223 -0.179 0.000 2.305 903 L HA 0.437 5.969 4.340 1.988 0.000 0.284 903 L C -0.693 176.076 176.870 -0.167 0.000 1.013 903 L CA -0.368 54.415 54.840 -0.094 0.000 0.819 903 L CB 1.231 43.285 42.059 -0.008 0.000 1.227 903 L HN 0.514 nan 8.230 nan 0.000 0.417 904 R N 5.945 126.380 120.500 -0.107 0.000 2.255 904 R HA 0.628 6.161 4.340 1.988 0.000 0.326 904 R C -1.415 174.792 176.300 -0.155 0.000 0.986 904 R CA -0.480 55.550 56.100 -0.117 0.000 0.847 904 R CB 0.741 31.015 30.300 -0.043 0.000 1.111 904 R HN 0.729 nan 8.270 nan 0.000 0.452 905 I N 4.956 125.383 120.570 -0.239 0.000 2.418 905 I HA 0.230 5.593 4.170 1.988 0.000 0.287 905 I C -0.446 175.601 176.117 -0.116 0.000 1.008 905 I CA -0.765 60.323 61.300 -0.353 0.000 1.104 905 I CB 2.081 39.723 38.000 -0.597 0.000 1.264 905 I HN 0.538 nan 8.210 nan 0.000 0.438 906 Q N 6.264 126.071 119.800 0.012 0.000 2.301 906 Q HA 0.590 6.123 4.340 1.988 0.000 0.267 906 Q C -2.573 173.476 176.000 0.082 0.000 1.035 906 Q CA -2.099 53.730 55.803 0.043 0.000 0.856 906 Q CB 1.184 29.958 28.738 0.060 0.000 1.337 906 Q HN 0.313 nan 8.270 nan 0.000 0.450 907 P HA 0.177 nan 4.420 nan 0.000 0.271 907 P C 0.434 177.770 177.300 0.061 0.000 1.216 907 P CA 0.615 63.752 63.100 0.061 0.000 0.776 907 P CB 0.846 32.568 31.700 0.037 0.000 0.881 908 G N 2.306 111.144 108.800 0.064 0.000 3.211 908 G HA2 -0.217 4.936 3.960 1.988 0.000 0.206 908 G HA3 -0.217 4.936 3.960 1.988 0.000 0.206 908 G C 0.360 175.304 174.900 0.075 0.000 1.418 908 G CA -0.412 44.721 45.100 0.056 0.000 0.958 908 G HN 0.653 nan 8.290 nan 0.000 0.567 909 N N 2.355 121.115 118.700 0.100 0.000 2.525 909 N HA 0.380 6.313 4.740 1.988 0.000 0.271 909 N C -1.059 174.548 175.510 0.162 0.000 1.194 909 N CA -0.507 52.613 53.050 0.116 0.000 0.964 909 N CB 1.982 40.541 38.487 0.120 0.000 1.126 909 N HN 0.226 nan 8.380 nan 0.000 0.452 910 P HA 0.097 nan 4.420 nan 0.000 0.230 910 P C -0.674 176.616 177.300 -0.017 0.000 1.168 910 P CA 0.622 63.844 63.100 0.204 0.000 0.793 910 P CB 0.469 32.287 31.700 0.198 0.000 0.851 911 N N -0.087 118.624 118.700 0.018 0.000 2.399 911 N HA 0.241 6.174 4.740 1.988 0.000 0.295 911 N C -0.623 174.974 175.510 0.145 0.000 1.048 911 N CA -0.532 52.499 53.050 -0.031 0.000 0.886 911 N CB 0.432 38.932 38.487 0.023 0.000 1.185 911 N HN -0.110 nan 8.380 nan 0.000 0.487 912 Y N 0.106 120.421 120.300 0.024 0.000 2.301 912 Y HA 0.309 6.052 4.550 1.988 0.000 0.325 912 Y C 0.974 176.902 175.900 0.046 0.000 1.203 912 Y CA -0.659 57.461 58.100 0.034 0.000 1.255 912 Y CB 0.601 39.084 38.460 0.039 0.000 1.232 912 Y HN 0.258 nan 8.280 nan 0.000 0.501 913 T N 4.842 119.514 114.554 0.196 0.000 2.749 913 T HA 0.369 5.912 4.350 1.988 0.000 0.287 913 T C -0.791 173.972 174.700 0.105 0.000 0.970 913 T CA -0.467 61.706 62.100 0.122 0.000 0.980 913 T CB 0.368 69.280 68.868 0.074 0.000 0.924 913 T HN 0.320 nan 8.240 nan 0.000 0.456 914 L N 4.188 125.487 121.223 0.126 0.000 2.280 914 L HA 0.577 6.109 4.340 1.988 0.000 0.287 914 L C -0.344 176.622 176.870 0.160 0.000 1.023 914 L CA -0.029 54.867 54.840 0.092 0.000 0.819 914 L CB 1.035 43.110 42.059 0.027 0.000 1.212 914 L HN 0.506 nan 8.230 nan 0.000 0.420 915 S N 6.175 121.970 115.700 0.157 0.000 2.451 915 S HA 0.728 6.391 4.470 1.988 0.000 0.301 915 S C -0.568 174.196 174.600 0.273 0.000 1.116 915 S CA -0.561 57.767 58.200 0.213 0.000 1.093 915 S CB 1.162 64.517 63.200 0.260 0.000 1.017 915 S HN 0.529 nan 8.310 nan 0.000 0.482 916 L N 3.134 124.491 121.223 0.225 0.000 2.362 916 L HA 0.555 6.088 4.340 1.988 0.000 0.275 916 L C -0.297 176.599 176.870 0.044 0.000 0.998 916 L CA -0.599 54.357 54.840 0.192 0.000 0.820 916 L CB 1.667 43.864 42.059 0.231 0.000 1.270 916 L HN 0.427 nan 8.230 nan 0.000 0.415 917 K N 2.593 122.966 120.400 -0.046 0.000 2.323 917 K HA 0.657 6.170 4.320 1.988 0.000 0.259 917 K C -1.417 175.142 176.600 -0.068 0.000 0.947 917 K CA -0.472 55.691 56.287 -0.207 0.000 0.819 917 K CB 2.326 34.455 32.500 -0.618 0.000 1.109 917 K HN 0.552 nan 8.250 nan 0.000 0.429 918 C N 2.425 121.700 119.300 -0.042 0.000 2.985 918 C HA 0.345 5.998 4.460 1.988 0.000 0.332 918 C C 1.084 176.078 174.990 0.007 0.000 1.164 918 C CA -0.641 58.392 59.018 0.025 0.000 1.347 918 C CB 1.318 29.106 27.740 0.080 0.000 1.764 918 C HN 1.022 nan 8.230 nan 0.000 0.489 919 R N 2.409 122.925 120.500 0.026 0.000 2.189 919 R HA 0.086 5.619 4.340 1.988 0.000 0.218 919 R C 0.833 177.150 176.300 0.027 0.000 1.074 919 R CA 1.192 57.301 56.100 0.015 0.000 0.991 919 R CB 0.085 30.401 30.300 0.026 0.000 0.883 919 R HN 0.708 nan 8.270 nan 0.000 0.457 920 A N 1.839 124.689 122.820 0.051 0.000 2.801 920 A HA 0.304 5.817 4.320 1.988 0.000 0.344 920 A C -1.997 175.634 177.584 0.077 0.000 1.322 920 A CA -1.473 50.597 52.037 0.056 0.000 0.913 920 A CB 0.555 19.591 19.000 0.061 0.000 1.140 920 A HN -0.064 nan 8.150 nan 0.000 0.487 921 P HA -0.185 nan 4.420 nan 0.000 0.226 921 P C 1.271 178.645 177.300 0.123 0.000 1.153 921 P CA 1.025 64.174 63.100 0.082 0.000 0.777 921 P CB 0.229 31.955 31.700 0.043 0.000 0.794 922 E N 1.080 121.352 120.200 0.120 0.000 2.171 922 E HA -0.159 5.384 4.350 1.988 0.000 0.197 922 E C 1.785 178.549 176.600 0.274 0.000 0.997 922 E CA 1.905 58.404 56.400 0.166 0.000 0.810 922 E CB -1.495 28.279 29.700 0.123 0.000 0.738 922 E HN 0.291 nan 8.360 nan 0.000 0.467 923 V N -0.681 119.385 119.914 0.253 0.000 2.871 923 V HA -0.065 5.247 4.120 1.988 0.000 0.256 923 V C 2.197 178.498 176.094 0.346 0.000 1.082 923 V CA 1.404 63.909 62.300 0.341 0.000 1.105 923 V CB -0.305 31.677 31.823 0.265 0.000 0.713 923 V HN 0.100 nan 8.190 nan 0.000 0.473 924 S N 0.552 116.405 115.700 0.254 0.000 2.370 924 S HA -0.314 5.349 4.470 1.988 0.000 0.226 924 S C 1.926 176.592 174.600 0.110 0.000 1.033 924 S CA 2.287 60.617 58.200 0.216 0.000 1.011 924 S CB -0.472 62.898 63.200 0.284 0.000 0.852 924 S HN 0.758 nan 8.310 nan 0.000 0.457 925 Q N 0.079 119.954 119.800 0.125 0.000 2.135 925 Q HA -0.122 5.411 4.340 1.988 0.000 0.204 925 Q C 1.522 177.432 176.000 -0.149 0.000 0.981 925 Q CA 1.652 57.418 55.803 -0.062 0.000 0.856 925 Q CB -0.369 28.310 28.738 -0.098 0.000 0.902 925 Q HN 0.709 nan 8.270 nan 0.000 0.425 926 Y N -0.884 119.464 120.300 0.079 0.000 2.314 926 Y HA -0.114 5.628 4.550 1.987 0.000 0.293 926 Y C 1.826 177.763 175.900 0.062 0.000 1.129 926 Y CA 0.468 58.609 58.100 0.068 0.000 1.201 926 Y CB -0.005 38.509 38.460 0.090 0.000 0.999 926 Y HN 0.169 nan 8.280 nan 0.000 0.541 927 I N -0.869 119.833 120.570 0.222 0.000 2.252 927 I HA -0.306 5.057 4.170 1.988 0.000 0.245 927 I C 2.289 178.487 176.117 0.136 0.000 1.102 927 I CA 1.415 62.859 61.300 0.242 0.000 1.385 927 I CB -1.488 36.642 38.000 0.216 0.000 1.064 927 I HN 0.271 nan 8.210 nan 0.000 0.414 928 Y N 2.428 122.573 120.300 -0.258 0.000 2.114 928 Y HA -0.309 5.434 4.550 1.988 0.000 0.282 928 Y C 2.683 178.495 175.900 -0.147 0.000 1.165 928 Y CA 1.968 59.802 58.100 -0.444 0.000 1.148 928 Y CB -0.642 37.078 38.460 -1.233 0.000 0.972 928 Y HN 0.234 nan 8.280 nan 0.000 0.504 929 Q N -0.794 118.755 119.800 -0.418 0.000 2.096 929 Q HA -0.190 5.343 4.340 1.988 0.000 0.204 929 Q C 2.438 178.287 176.000 -0.252 0.000 0.982 929 Q CA 2.028 57.589 55.803 -0.404 0.000 0.850 929 Q CB -0.442 28.221 28.738 -0.124 0.000 0.901 929 Q HN 0.488 nan 8.270 nan 0.000 0.422 930 V N -0.628 119.238 119.914 -0.081 0.000 2.649 930 V HA -0.188 5.125 4.120 1.988 0.000 0.248 930 V C 1.503 177.581 176.094 -0.027 0.000 1.054 930 V CA 1.110 63.391 62.300 -0.033 0.000 1.073 930 V CB -0.310 31.509 31.823 -0.008 0.000 0.699 930 V HN 0.356 nan 8.190 nan 0.000 0.463 931 Y N 1.143 121.385 120.300 -0.097 0.000 2.102 931 Y HA -0.331 5.411 4.550 1.988 0.000 0.280 931 Y C 2.385 178.183 175.900 -0.170 0.000 1.178 931 Y CA 2.696 60.745 58.100 -0.085 0.000 1.146 931 Y CB -0.456 37.977 38.460 -0.045 0.000 0.968 931 Y HN 0.485 nan 8.280 nan 0.000 0.504 932 D N -1.210 119.109 120.400 -0.136 0.000 2.097 932 D HA -0.166 5.667 4.640 1.988 0.000 0.195 932 D C 2.172 178.340 176.300 -0.220 0.000 0.989 932 D CA 1.843 55.709 54.000 -0.223 0.000 0.827 932 D CB -0.115 40.409 40.800 -0.459 0.000 0.966 932 D HN 0.199 nan 8.370 nan 0.000 0.456 933 S N -0.552 114.993 115.700 -0.258 0.000 2.368 933 S HA -0.111 5.552 4.470 1.988 0.000 0.225 933 S C 2.097 176.348 174.600 -0.581 0.000 1.030 933 S CA 0.731 58.704 58.200 -0.379 0.000 0.999 933 S CB -0.286 62.724 63.200 -0.317 0.000 0.844 933 S HN 0.322 nan 8.310 nan 0.000 0.459 934 I N 1.407 121.717 120.570 -0.434 0.000 2.226 934 I HA -0.177 5.185 4.170 1.988 0.000 0.245 934 I C 1.962 177.926 176.117 -0.255 0.000 1.100 934 I CA 1.181 62.258 61.300 -0.372 0.000 1.374 934 I CB -0.301 37.572 38.000 -0.213 0.000 1.057 934 I HN 0.230 nan 8.210 nan 0.000 0.413 935 L N -0.147 120.971 121.223 -0.175 0.000 2.240 935 L HA -0.114 5.419 4.340 1.988 0.000 0.211 935 L C 2.143 178.945 176.870 -0.113 0.000 1.106 935 L CA 0.720 55.503 54.840 -0.095 0.000 0.793 935 L CB -0.408 41.643 42.059 -0.013 0.000 0.927 935 L HN 0.097 nan 8.230 nan 0.000 0.446 936 K N -0.241 120.063 120.400 -0.160 0.000 2.365 936 K HA 0.119 5.632 4.320 1.988 0.000 0.197 936 K C 0.360 176.881 176.600 -0.131 0.000 1.042 936 K CA 0.313 56.517 56.287 -0.138 0.000 0.987 936 K CB -0.030 32.385 32.500 -0.141 0.000 0.779 936 K HN 0.282 nan 8.250 nan 0.000 0.484 937 N N 0.000 118.585 118.700 -0.192 0.000 1.763 937 N HA 0.000 5.933 4.740 1.988 0.000 0.220 937 N CA 0.000 52.970 53.050 -0.134 0.000 0.885 937 N CB 0.000 38.357 38.487 -0.216 0.000 1.341 937 N HN 0.000 nan 8.380 nan 0.000 0.667