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 3l40_1_B DATA FIRST_RESID 665 DATA SEQUENCE KRVYITFTGY DKKPSIDNLK KLDMSITSNP SKCTHLIAPR ILRTSKFLCS DATA SEQUENCE IPYGPCVVTM DWINSCLKTH EIVDEEPYLL NDPEKELELG CTLESALKRA DATA SEQUENCE RAQGPSLLED YVVYLTSKTV APENVPAVIS IVKSNGGVCS TLNVYNKRLA DATA SEQUENCE RHLEDGNVVL ITCNEDSHIW TNFLDNASQN KTIFLQNYDW LIKTVLRQEI DATA SEQUENCE DVNDRIADEF AR 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 665 K HA 0.000 nan 4.320 nan 0.000 0.191 665 K C 0.000 176.635 176.600 0.058 0.000 0.988 665 K CA 0.000 56.322 56.287 0.058 0.000 0.838 665 K CB 0.000 32.540 32.500 0.067 0.000 1.064 666 R N 1.242 121.769 120.500 0.046 0.000 2.585 666 R HA 0.338 4.679 4.340 0.001 0.000 0.275 666 R C -0.238 176.033 176.300 -0.049 0.000 1.018 666 R CA -0.020 56.059 56.100 -0.035 0.000 1.072 666 R CB 0.315 30.583 30.300 -0.054 0.000 0.953 666 R HN 0.471 nan 8.270 nan 0.000 0.419 667 V N 6.194 126.021 119.914 -0.144 0.000 2.432 667 V HA 0.179 4.300 4.120 0.001 0.000 0.271 667 V C -0.767 175.153 176.094 -0.291 0.000 1.046 667 V CA -0.000 62.248 62.300 -0.086 0.000 0.945 667 V CB 0.550 32.324 31.823 -0.081 0.000 0.992 667 V HN 0.625 nan 8.190 nan 0.000 0.471 668 Y N 4.831 125.172 120.300 0.068 0.000 2.338 668 Y HA 0.612 5.163 4.550 0.002 0.000 0.333 668 Y C 0.053 175.960 175.900 0.011 0.000 0.968 668 Y CA -0.566 57.544 58.100 0.017 0.000 1.123 668 Y CB 1.773 40.227 38.460 -0.010 0.000 1.165 668 Y HN 0.460 nan 8.280 nan 0.000 0.452 669 I N 3.079 123.694 120.570 0.074 0.000 2.377 669 I HA 0.416 4.587 4.170 0.001 0.000 0.293 669 I C -0.332 175.690 176.117 -0.158 0.000 0.987 669 I CA -0.313 60.936 61.300 -0.085 0.000 1.185 669 I CB 1.744 39.597 38.000 -0.245 0.000 1.341 669 I HN 0.550 nan 8.210 nan 0.000 0.455 670 T N 5.807 120.250 114.554 -0.186 0.000 2.807 670 T HA 0.546 4.897 4.350 0.001 0.000 0.279 670 T C -0.605 173.972 174.700 -0.206 0.000 0.993 670 T CA -0.376 61.641 62.100 -0.138 0.000 0.970 670 T CB 0.730 69.572 68.868 -0.044 0.000 0.950 670 T HN 0.064 nan 8.240 nan 0.000 0.441 671 F N 1.604 121.631 119.950 0.128 0.000 2.422 671 F HA 0.656 5.184 4.527 0.001 0.000 0.333 671 F C 0.944 176.848 175.800 0.174 0.000 1.095 671 F CA -0.594 57.518 58.000 0.187 0.000 1.038 671 F CB 1.964 41.073 39.000 0.182 0.000 1.156 671 F HN 0.382 nan 8.300 nan 0.000 0.483 672 T N 0.657 115.447 114.554 0.393 0.000 2.993 672 T HA 0.504 4.854 4.350 0.001 0.000 0.312 672 T C 0.230 175.021 174.700 0.152 0.000 1.115 672 T CA 0.016 62.268 62.100 0.253 0.000 1.027 672 T CB 1.139 70.141 68.868 0.223 0.000 1.116 672 T HN 1.105 nan 8.240 nan 0.000 0.464 673 G N 2.143 110.984 108.800 0.068 0.000 2.176 673 G HA2 -0.205 3.756 3.960 0.001 0.000 0.253 673 G HA3 -0.205 3.756 3.960 0.001 0.000 0.253 673 G C -0.440 174.346 174.900 -0.189 0.000 0.979 673 G CA 0.330 45.376 45.100 -0.090 0.000 0.641 673 G HN 0.721 nan 8.290 nan 0.000 0.530 674 Y N 0.941 121.301 120.300 0.099 0.000 2.377 674 Y HA 0.515 5.065 4.550 0.001 0.000 0.339 674 Y C 1.057 176.960 175.900 0.005 0.000 1.011 674 Y CA -0.979 57.152 58.100 0.052 0.000 1.093 674 Y CB 1.446 39.940 38.460 0.056 0.000 1.201 674 Y HN 0.020 nan 8.280 nan 0.000 0.455 675 D N 2.160 122.658 120.400 0.163 0.000 2.255 675 D HA 0.003 4.644 4.640 0.001 0.000 0.224 675 D C 0.657 176.967 176.300 0.017 0.000 0.997 675 D CA 0.761 54.802 54.000 0.069 0.000 0.906 675 D CB 0.175 41.006 40.800 0.053 0.000 1.047 675 D HN 0.469 nan 8.370 nan 0.000 0.458 676 K N 2.072 122.476 120.400 0.006 0.000 2.322 676 K HA 0.271 4.592 4.320 0.001 0.000 0.283 676 K C 0.122 176.621 176.600 -0.168 0.000 1.042 676 K CA -0.128 56.119 56.287 -0.066 0.000 0.958 676 K CB 0.230 32.700 32.500 -0.050 0.000 0.984 676 K HN 0.070 nan 8.250 nan 0.000 0.473 677 K N 2.297 122.548 120.400 -0.249 0.000 2.443 677 K HA 0.556 4.876 4.320 0.001 0.000 0.251 677 K C -2.320 174.088 176.600 -0.320 0.000 0.972 677 K CA -1.819 54.189 56.287 -0.466 0.000 0.833 677 K CB 1.730 33.818 32.500 -0.686 0.000 1.317 677 K HN 0.628 nan 8.250 nan 0.000 0.441 678 P HA 0.028 nan 4.420 nan 0.000 0.273 678 P C -0.575 176.664 177.300 -0.101 0.000 1.250 678 P CA -0.496 62.514 63.100 -0.149 0.000 0.793 678 P CB 0.512 32.161 31.700 -0.085 0.000 1.011 679 S N -0.292 115.375 115.700 -0.056 0.000 2.565 679 S HA 0.175 4.645 4.470 0.001 0.000 0.276 679 S C 1.611 176.211 174.600 0.001 0.000 1.326 679 S CA -0.777 57.405 58.200 -0.029 0.000 1.045 679 S CB 0.122 63.306 63.200 -0.027 0.000 0.918 679 S HN 0.350 nan 8.310 nan 0.000 0.505 680 I N 1.435 122.016 120.570 0.018 0.000 2.113 680 I HA -0.302 3.869 4.170 0.001 0.000 0.242 680 I C 1.978 178.101 176.117 0.010 0.000 1.057 680 I CA 2.112 63.431 61.300 0.032 0.000 1.314 680 I CB -0.654 37.364 38.000 0.031 0.000 1.022 680 I HN 0.755 nan 8.210 nan 0.000 0.408 681 D N 0.388 120.787 120.400 -0.001 0.000 2.117 681 D HA -0.159 4.482 4.640 0.001 0.000 0.198 681 D C 1.732 178.022 176.300 -0.017 0.000 0.982 681 D CA 1.350 55.344 54.000 -0.010 0.000 0.828 681 D CB -0.572 40.221 40.800 -0.012 0.000 0.967 681 D HN 0.535 nan 8.370 nan 0.000 0.464 682 N N 0.620 119.310 118.700 -0.018 0.000 2.166 682 N HA -0.074 4.667 4.740 0.001 0.000 0.186 682 N C 2.098 177.591 175.510 -0.028 0.000 1.019 682 N CA 0.441 53.478 53.050 -0.021 0.000 0.856 682 N CB 0.011 38.485 38.487 -0.022 0.000 0.993 682 N HN 0.103 nan 8.380 nan 0.000 0.426 683 L N 0.499 121.707 121.223 -0.025 0.000 2.072 683 L HA -0.091 4.250 4.340 0.001 0.000 0.205 683 L C 2.339 179.179 176.870 -0.051 0.000 1.079 683 L CA 0.839 55.655 54.840 -0.040 0.000 0.752 683 L CB -0.258 41.799 42.059 -0.002 0.000 0.906 683 L HN 0.049 nan 8.230 nan 0.000 0.436 684 K N 1.071 121.450 120.400 -0.035 0.000 2.103 684 K HA -0.171 4.150 4.320 0.001 0.000 0.207 684 K C 1.934 178.506 176.600 -0.046 0.000 1.048 684 K CA 1.463 57.725 56.287 -0.041 0.000 0.930 684 K CB -0.118 32.366 32.500 -0.026 0.000 0.716 684 K HN 0.149 nan 8.250 nan 0.000 0.444 685 K N -0.073 120.303 120.400 -0.041 0.000 2.160 685 K HA -0.113 4.208 4.320 0.001 0.000 0.206 685 K C 1.503 178.075 176.600 -0.047 0.000 1.047 685 K CA 1.327 57.588 56.287 -0.043 0.000 0.930 685 K CB -0.170 32.304 32.500 -0.042 0.000 0.720 685 K HN 0.177 nan 8.250 nan 0.000 0.450 686 L N 0.802 121.992 121.223 -0.056 0.000 2.612 686 L HA 0.019 4.359 4.340 0.001 0.000 0.230 686 L C -0.538 176.284 176.870 -0.080 0.000 1.140 686 L CA -0.008 54.791 54.840 -0.069 0.000 0.896 686 L CB -0.301 41.698 42.059 -0.101 0.000 1.065 686 L HN 0.201 nan 8.230 nan 0.000 0.447 687 D N 0.260 120.614 120.400 -0.077 0.000 2.800 687 D HA -0.186 4.455 4.640 0.001 0.000 0.232 687 D C -0.024 176.197 176.300 -0.131 0.000 1.137 687 D CA 1.128 55.072 54.000 -0.092 0.000 0.718 687 D CB -0.998 39.756 40.800 -0.076 0.000 1.084 687 D HN 0.291 nan 8.370 nan 0.000 0.432 688 M N 0.246 119.769 119.600 -0.128 0.000 2.125 688 M HA 0.303 4.784 4.480 0.001 0.000 0.321 688 M C -0.017 176.202 176.300 -0.135 0.000 0.983 688 M CA -0.326 54.884 55.300 -0.150 0.000 0.934 688 M CB 1.966 34.480 32.600 -0.143 0.000 1.542 688 M HN -0.253 nan 8.290 nan 0.000 0.424 689 S N 3.373 118.948 115.700 -0.210 0.000 2.617 689 S HA 0.633 5.104 4.470 0.001 0.000 0.283 689 S C -0.128 174.475 174.600 0.004 0.000 1.189 689 S CA -0.736 57.392 58.200 -0.120 0.000 1.036 689 S CB 1.176 64.240 63.200 -0.226 0.000 1.014 689 S HN 0.523 nan 8.310 nan 0.000 0.522 690 I N 1.818 122.440 120.570 0.085 0.000 2.385 690 I HA 0.423 4.594 4.170 0.001 0.000 0.294 690 I C 0.425 176.637 176.117 0.159 0.000 0.988 690 I CA -0.155 61.217 61.300 0.121 0.000 1.265 690 I CB 1.704 39.805 38.000 0.167 0.000 1.388 690 I HN 0.456 nan 8.210 nan 0.000 0.480 691 T N 2.474 117.105 114.554 0.128 0.000 2.903 691 T HA 0.325 4.676 4.350 0.001 0.000 0.299 691 T C 0.167 174.889 174.700 0.038 0.000 1.093 691 T CA -0.377 61.772 62.100 0.082 0.000 1.002 691 T CB 1.640 70.527 68.868 0.033 0.000 1.127 691 T HN 0.560 nan 8.240 nan 0.000 0.488 692 S N 2.512 118.220 115.700 0.014 0.000 2.559 692 S HA 0.241 4.712 4.470 0.001 0.000 0.226 692 S C 0.355 174.937 174.600 -0.031 0.000 1.000 692 S CA -0.485 57.722 58.200 0.012 0.000 0.948 692 S CB -0.054 63.163 63.200 0.029 0.000 0.870 692 S HN 0.640 nan 8.310 nan 0.000 0.497 693 N N 3.082 121.734 118.700 -0.081 0.000 2.426 693 N HA 0.248 4.989 4.740 0.001 0.000 0.257 693 N C -1.865 173.516 175.510 -0.215 0.000 1.002 693 N CA -2.066 50.901 53.050 -0.138 0.000 0.942 693 N CB 1.693 40.079 38.487 -0.169 0.000 1.112 693 N HN -0.015 nan 8.380 nan 0.000 0.499 694 P HA -0.091 nan 4.420 nan 0.000 0.223 694 P C 0.821 177.648 177.300 -0.787 0.000 1.151 694 P CA 0.869 63.791 63.100 -0.297 0.000 0.787 694 P CB 0.234 31.881 31.700 -0.090 0.000 0.788 695 S N -0.941 114.208 115.700 -0.918 0.000 2.561 695 S HA 0.058 4.529 4.470 0.001 0.000 0.225 695 S C 1.695 175.928 174.600 -0.613 0.000 0.977 695 S CA 0.309 57.791 58.200 -1.197 0.000 0.926 695 S CB -0.594 62.196 63.200 -0.684 0.000 0.769 695 S HN 0.186 nan 8.310 nan 0.000 0.533 696 K N 0.054 120.163 120.400 -0.485 0.000 2.335 696 K HA 0.204 4.525 4.320 0.001 0.000 0.195 696 K C 0.777 177.198 176.600 -0.299 0.000 1.058 696 K CA 0.068 56.067 56.287 -0.480 0.000 0.988 696 K CB -0.095 31.971 32.500 -0.723 0.000 0.880 696 K HN 0.431 nan 8.250 nan 0.000 0.513 697 C N 3.497 122.665 119.300 -0.221 0.000 2.592 697 C HA 0.003 4.464 4.460 0.001 0.000 0.408 697 C C 2.020 176.993 174.990 -0.028 0.000 1.436 697 C CA 0.544 59.521 59.018 -0.068 0.000 1.595 697 C CB -0.449 27.230 27.740 -0.101 0.000 2.487 697 C HN 0.621 nan 8.230 nan 0.000 0.610 698 T N 1.550 116.151 114.554 0.079 0.000 3.015 698 T HA 0.211 4.562 4.350 0.001 0.000 0.250 698 T C 0.193 174.756 174.700 -0.227 0.000 1.057 698 T CA 0.527 62.631 62.100 0.008 0.000 1.066 698 T CB -0.156 68.818 68.868 0.178 0.000 0.959 698 T HN 0.829 nan 8.240 nan 0.000 0.488 699 H N 0.232 119.241 119.070 -0.102 0.000 2.840 699 H HA 0.655 5.212 4.556 0.001 0.000 0.340 699 H C -1.561 173.661 175.328 -0.176 0.000 1.004 699 H CA -0.871 55.061 56.048 -0.193 0.000 1.288 699 H CB 1.647 31.268 29.762 -0.236 0.000 1.607 699 H HN 0.145 nan 8.280 nan 0.000 0.522 700 L N 4.402 125.551 121.223 -0.124 0.000 2.296 700 L HA 0.469 4.810 4.340 0.001 0.000 0.286 700 L C -1.274 175.566 176.870 -0.050 0.000 1.023 700 L CA -0.586 54.174 54.840 -0.133 0.000 0.812 700 L CB 0.621 42.521 42.059 -0.265 0.000 1.223 700 L HN 0.527 nan 8.230 nan 0.000 0.421 701 I N 5.721 126.305 120.570 0.023 0.000 2.330 701 I HA 0.687 4.857 4.170 0.001 0.000 0.286 701 I C 0.163 176.530 176.117 0.418 0.000 1.025 701 I CA -0.513 60.921 61.300 0.223 0.000 1.197 701 I CB 0.236 38.355 38.000 0.198 0.000 1.358 701 I HN 0.752 nan 8.210 nan 0.000 0.467 702 A N 9.222 132.281 122.820 0.399 0.000 2.539 702 A HA 0.866 5.187 4.320 0.001 0.000 0.296 702 A C -2.299 175.397 177.584 0.186 0.000 1.073 702 A CA -0.984 51.223 52.037 0.284 0.000 0.700 702 A CB 2.170 21.393 19.000 0.372 0.000 1.296 702 A HN 0.440 nan 8.150 nan 0.000 0.405 703 P HA 0.084 nan 4.420 nan 0.000 0.245 703 P C 0.096 177.400 177.300 0.007 0.000 1.203 703 P CA 0.559 63.614 63.100 -0.076 0.000 0.792 703 P CB 0.273 31.750 31.700 -0.372 0.000 0.997 704 R N -1.608 118.889 120.500 -0.006 0.000 2.741 704 R HA 0.436 4.777 4.340 0.001 0.000 0.276 704 R C -1.214 175.033 176.300 -0.087 0.000 1.028 704 R CA -1.031 55.052 56.100 -0.027 0.000 0.865 704 R CB 0.038 30.298 30.300 -0.067 0.000 1.268 704 R HN -0.252 nan 8.270 nan 0.000 0.475 705 I N 2.405 122.867 120.570 -0.181 0.000 2.505 705 I HA 0.151 4.322 4.170 0.001 0.000 0.287 705 I C -0.138 175.558 176.117 -0.700 0.000 1.104 705 I CA -0.082 60.912 61.300 -0.510 0.000 1.387 705 I CB 0.432 38.253 38.000 -0.297 0.000 1.404 705 I HN 0.262 nan 8.210 nan 0.000 0.528 706 L N 6.982 127.457 121.223 -1.246 0.000 2.319 706 L HA 0.511 4.851 4.340 0.001 0.000 0.267 706 L C 0.683 177.246 176.870 -0.511 0.000 1.011 706 L CA -0.875 53.584 54.840 -0.635 0.000 0.818 706 L CB 1.746 43.617 42.059 -0.313 0.000 1.316 706 L HN 0.514 nan 8.230 nan 0.000 0.432 707 R N -0.017 120.352 120.500 -0.219 0.000 2.702 707 R HA 0.122 4.463 4.340 0.001 0.000 0.314 707 R C -0.038 176.266 176.300 0.006 0.000 1.152 707 R CA -0.217 55.825 56.100 -0.095 0.000 1.097 707 R CB -0.064 30.198 30.300 -0.063 0.000 1.343 707 R HN 0.668 nan 8.270 nan 0.000 0.575 708 T N -3.051 111.526 114.554 0.038 0.000 2.882 708 T HA 0.129 4.480 4.350 0.001 0.000 0.287 708 T C 1.421 176.197 174.700 0.126 0.000 1.014 708 T CA -0.653 61.503 62.100 0.093 0.000 1.049 708 T CB 1.801 70.739 68.868 0.116 0.000 1.001 708 T HN -0.060 nan 8.240 nan 0.000 0.525 709 S N 1.325 117.091 115.700 0.110 0.000 2.374 709 S HA -0.170 4.301 4.470 0.001 0.000 0.227 709 S C 1.951 176.618 174.600 0.111 0.000 1.037 709 S CA 1.539 59.801 58.200 0.104 0.000 1.024 709 S CB -0.382 62.869 63.200 0.086 0.000 0.861 709 S HN 0.761 nan 8.310 nan 0.000 0.456 710 K N 0.030 120.502 120.400 0.120 0.000 2.057 710 K HA -0.017 4.304 4.320 0.001 0.000 0.206 710 K C 1.853 178.523 176.600 0.118 0.000 1.050 710 K CA 1.223 57.572 56.287 0.103 0.000 0.935 710 K CB -0.302 32.263 32.500 0.109 0.000 0.715 710 K HN 0.250 nan 8.250 nan 0.000 0.439 711 F N 1.532 121.499 119.950 0.027 0.000 2.102 711 F HA -0.163 4.365 4.527 0.002 0.000 0.298 711 F C 1.758 177.560 175.800 0.004 0.000 1.105 711 F CA 1.401 59.409 58.000 0.013 0.000 1.239 711 F CB -0.046 38.955 39.000 0.002 0.000 0.991 711 F HN -0.088 nan 8.300 nan 0.000 0.474 712 L N -1.541 119.845 121.223 0.272 0.000 2.156 712 L HA -0.225 4.116 4.340 0.001 0.000 0.208 712 L C 2.393 179.314 176.870 0.085 0.000 1.095 712 L CA 0.763 55.698 54.840 0.158 0.000 0.770 712 L CB -0.747 41.367 42.059 0.092 0.000 0.914 712 L HN 0.220 nan 8.230 nan 0.000 0.439 713 C N -1.312 118.038 119.300 0.084 0.000 2.467 713 C HA -0.039 4.422 4.460 0.001 0.000 0.279 713 C C 2.970 178.027 174.990 0.111 0.000 1.347 713 C CA 0.643 59.712 59.018 0.085 0.000 1.748 713 C CB -0.445 27.341 27.740 0.077 0.000 1.977 713 C HN 0.458 nan 8.230 nan 0.000 0.501 714 S N 0.699 116.425 115.700 0.043 0.000 2.406 714 S HA 0.002 4.472 4.470 0.001 0.000 0.224 714 S C 1.717 176.323 174.600 0.011 0.000 1.030 714 S CA 0.566 58.779 58.200 0.023 0.000 0.958 714 S CB -0.360 62.776 63.200 -0.107 0.000 0.811 714 S HN 0.649 nan 8.310 nan 0.000 0.489 715 I N 3.080 123.605 120.570 -0.076 0.000 2.248 715 I HA -0.128 4.043 4.170 0.001 0.000 0.248 715 I C -1.091 174.982 176.117 -0.074 0.000 1.107 715 I CA 1.228 62.470 61.300 -0.097 0.000 1.373 715 I CB -0.669 37.300 38.000 -0.051 0.000 1.055 715 I HN 0.193 nan 8.210 nan 0.000 0.418 716 P HA -0.187 nan 4.420 nan 0.000 0.221 716 P C 0.823 177.909 177.300 -0.356 0.000 1.145 716 P CA 1.605 64.568 63.100 -0.228 0.000 0.795 716 P CB -0.341 31.176 31.700 -0.305 0.000 0.775 717 Y N -0.214 120.036 120.300 -0.084 0.000 2.490 717 Y HA 0.333 4.884 4.550 0.001 0.000 0.281 717 Y C 1.804 177.645 175.900 -0.099 0.000 1.174 717 Y CA 0.456 58.505 58.100 -0.084 0.000 1.295 717 Y CB -0.871 37.538 38.460 -0.086 0.000 1.062 717 Y HN 0.003 nan 8.280 nan 0.000 0.522 718 G N 1.646 110.429 108.800 -0.028 0.000 2.356 718 G HA2 -0.255 3.706 3.960 0.001 0.000 0.296 718 G HA3 -0.255 3.706 3.960 0.001 0.000 0.296 718 G C -2.251 172.594 174.900 -0.091 0.000 1.022 718 G CA -0.244 44.816 45.100 -0.068 0.000 0.961 718 G HN 0.242 nan 8.290 nan 0.000 0.510 719 P HA 0.284 nan 4.420 nan 0.000 0.273 719 P C 0.699 177.845 177.300 -0.256 0.000 1.250 719 P CA -0.482 62.504 63.100 -0.190 0.000 0.793 719 P CB 0.946 32.532 31.700 -0.189 0.000 1.011 720 C N 2.176 121.234 119.300 -0.403 0.000 2.624 720 C HA 0.212 4.673 4.460 0.001 0.000 0.397 720 C C 0.173 174.966 174.990 -0.329 0.000 1.331 720 C CA -0.158 58.612 59.018 -0.414 0.000 1.716 720 C CB -1.819 25.524 27.740 -0.662 0.000 2.452 720 C HN 0.230 nan 8.230 nan 0.000 0.586 721 V N 8.496 128.280 119.914 -0.217 0.000 2.350 721 V HA 0.565 4.686 4.120 0.001 0.000 0.276 721 V C 0.263 176.318 176.094 -0.065 0.000 1.028 721 V CA -0.037 62.174 62.300 -0.147 0.000 0.860 721 V CB 0.936 32.680 31.823 -0.131 0.000 0.990 721 V HN 0.862 nan 8.190 nan 0.000 0.453 722 V N 1.699 121.603 119.914 -0.018 0.000 3.130 722 V HA 0.849 4.970 4.120 0.001 0.000 0.310 722 V C 0.079 176.300 176.094 0.212 0.000 1.158 722 V CA -0.538 61.807 62.300 0.075 0.000 1.029 722 V CB 1.963 33.770 31.823 -0.027 0.000 1.057 722 V HN 0.794 nan 8.190 nan 0.000 0.436 723 T N -0.552 114.174 114.554 0.286 0.000 2.788 723 T HA 0.357 4.708 4.350 0.001 0.000 0.280 723 T C 0.933 175.813 174.700 0.300 0.000 0.984 723 T CA 0.270 62.585 62.100 0.358 0.000 0.972 723 T CB 0.820 69.892 68.868 0.339 0.000 1.039 723 T HN 0.916 nan 8.240 nan 0.000 0.530 724 M N 0.789 120.507 119.600 0.197 0.000 2.260 724 M HA -0.101 4.380 4.480 0.001 0.000 0.261 724 M C 1.239 177.519 176.300 -0.033 0.000 1.066 724 M CA 1.571 56.802 55.300 -0.114 0.000 1.082 724 M CB -1.263 30.938 32.600 -0.666 0.000 1.388 724 M HN 0.671 nan 8.290 nan 0.000 0.419 725 D N -1.311 119.125 120.400 0.061 0.000 2.221 725 D HA -0.216 4.424 4.640 0.001 0.000 0.204 725 D C 1.506 177.616 176.300 -0.317 0.000 0.982 725 D CA 1.217 55.225 54.000 0.014 0.000 0.857 725 D CB -0.569 40.383 40.800 0.253 0.000 0.934 725 D HN 0.693 nan 8.370 nan 0.000 0.475 726 W N 1.317 122.266 121.300 -0.586 0.000 2.381 726 W HA -0.087 4.574 4.660 0.001 0.000 0.301 726 W C 1.848 178.094 176.519 -0.455 0.000 1.205 726 W CA 0.753 57.550 57.345 -0.912 0.000 1.285 726 W CB -0.140 29.052 29.460 -0.446 0.000 1.133 726 W HN -0.187 nan 8.180 nan 0.000 0.521 727 I N 1.300 121.687 120.570 -0.306 0.000 2.202 727 I HA -0.311 3.860 4.170 0.001 0.000 0.242 727 I C 1.938 177.831 176.117 -0.373 0.000 1.091 727 I CA 1.502 62.561 61.300 -0.401 0.000 1.368 727 I CB -1.665 36.302 38.000 -0.056 0.000 1.058 727 I HN 0.074 nan 8.210 nan 0.000 0.410 728 N N 0.637 119.178 118.700 -0.265 0.000 2.104 728 N HA -0.174 4.567 4.740 0.001 0.000 0.190 728 N C 2.075 177.431 175.510 -0.257 0.000 1.024 728 N CA 1.627 54.549 53.050 -0.214 0.000 0.853 728 N CB -0.419 37.983 38.487 -0.141 0.000 1.008 728 N HN 0.257 nan 8.380 nan 0.000 0.424 729 S N 0.082 115.583 115.700 -0.333 0.000 2.356 729 S HA -0.099 4.372 4.470 0.001 0.000 0.223 729 S C 2.304 176.689 174.600 -0.357 0.000 1.032 729 S CA 1.105 59.122 58.200 -0.306 0.000 1.005 729 S CB -0.572 62.459 63.200 -0.282 0.000 0.867 729 S HN 0.461 nan 8.310 nan 0.000 0.449 730 C N 1.254 120.233 119.300 -0.534 0.000 2.401 730 C HA -0.062 4.399 4.460 0.001 0.000 0.276 730 C C 2.545 177.324 174.990 -0.351 0.000 1.233 730 C CA 0.898 59.621 59.018 -0.491 0.000 1.753 730 C CB -1.673 25.634 27.740 -0.722 0.000 2.029 730 C HN 0.587 nan 8.230 nan 0.000 0.478 731 L N 0.119 121.148 121.223 -0.323 0.000 2.156 731 L HA -0.097 4.244 4.340 0.001 0.000 0.208 731 L C 2.724 179.400 176.870 -0.323 0.000 1.095 731 L CA 1.230 55.926 54.840 -0.239 0.000 0.770 731 L CB -0.580 41.373 42.059 -0.176 0.000 0.914 731 L HN 0.352 nan 8.230 nan 0.000 0.439 732 K N -0.681 119.530 120.400 -0.315 0.000 2.025 732 K HA -0.159 4.162 4.320 0.001 0.000 0.207 732 K C 2.064 178.344 176.600 -0.533 0.000 1.049 732 K CA 1.881 57.971 56.287 -0.328 0.000 0.933 732 K CB -0.291 32.090 32.500 -0.199 0.000 0.714 732 K HN 0.191 nan 8.250 nan 0.000 0.438 733 T N -0.423 113.863 114.554 -0.447 0.000 3.100 733 T HA -0.049 4.301 4.350 0.001 0.000 0.253 733 T C -0.214 174.267 174.700 -0.364 0.000 1.118 733 T CA -0.027 61.852 62.100 -0.369 0.000 1.058 733 T CB -0.167 68.591 68.868 -0.182 0.000 0.953 733 T HN 0.272 nan 8.240 nan 0.000 0.515 734 H N 1.720 120.731 119.070 -0.098 0.000 2.672 734 H HA -0.116 4.441 4.556 0.001 0.000 0.325 734 H C -0.012 175.261 175.328 -0.092 0.000 1.158 734 H CA 1.364 57.355 56.048 -0.094 0.000 1.134 734 H CB -2.256 27.465 29.762 -0.068 0.000 1.553 734 H HN 0.859 nan 8.280 nan 0.000 0.419 735 E N -0.856 119.301 120.200 -0.072 0.000 2.409 735 E HA 0.429 4.780 4.350 0.001 0.000 0.280 735 E C -1.059 175.461 176.600 -0.132 0.000 1.079 735 E CA -1.059 55.301 56.400 -0.067 0.000 0.840 735 E CB 1.512 31.189 29.700 -0.038 0.000 1.309 735 E HN 0.130 nan 8.360 nan 0.000 0.447 736 I N 3.425 123.942 120.570 -0.088 0.000 2.281 736 I HA 0.165 4.336 4.170 0.001 0.000 0.293 736 I C -0.008 176.122 176.117 0.021 0.000 1.085 736 I CA -0.593 60.655 61.300 -0.087 0.000 1.257 736 I CB 0.506 38.507 38.000 0.001 0.000 1.430 736 I HN 0.526 nan 8.210 nan 0.000 0.489 737 V N 4.696 124.602 119.914 -0.015 0.000 2.881 737 V HA 0.282 4.403 4.120 0.001 0.000 0.303 737 V C 0.443 176.777 176.094 0.401 0.000 1.070 737 V CA -0.694 61.689 62.300 0.138 0.000 1.074 737 V CB 1.150 33.014 31.823 0.070 0.000 1.012 737 V HN 0.729 nan 8.190 nan 0.000 0.482 738 D N 2.140 122.728 120.400 0.314 0.000 2.533 738 D HA -0.023 4.618 4.640 0.001 0.000 0.236 738 D C 0.913 177.471 176.300 0.431 0.000 1.137 738 D CA 0.495 54.677 54.000 0.303 0.000 0.867 738 D CB 1.218 42.128 40.800 0.184 0.000 1.170 738 D HN 0.783 nan 8.370 nan 0.000 0.474 739 E N 2.230 122.574 120.200 0.239 0.000 2.358 739 E HA -0.098 4.252 4.350 0.001 0.000 0.195 739 E C 1.397 178.074 176.600 0.128 0.000 1.010 739 E CA 0.454 56.884 56.400 0.049 0.000 0.856 739 E CB 0.057 29.577 29.700 -0.299 0.000 0.795 739 E HN 0.552 nan 8.360 nan 0.000 0.504 740 E N 0.972 121.219 120.200 0.078 0.000 2.086 740 E HA -0.170 4.181 4.350 0.001 0.000 0.200 740 E C -0.778 175.791 176.600 -0.052 0.000 1.012 740 E CA 1.589 57.993 56.400 0.007 0.000 0.812 740 E CB -0.874 28.827 29.700 0.000 0.000 0.743 740 E HN 0.183 nan 8.360 nan 0.000 0.453 741 P HA -0.090 nan 4.420 nan 0.000 0.231 741 P C -0.019 176.998 177.300 -0.472 0.000 1.158 741 P CA 1.149 64.016 63.100 -0.389 0.000 0.763 741 P CB -0.053 31.222 31.700 -0.708 0.000 0.805 742 Y N -2.111 118.228 120.300 0.065 0.000 2.500 742 Y HA 0.234 4.785 4.550 0.001 0.000 0.246 742 Y C 1.051 176.974 175.900 0.040 0.000 1.146 742 Y CA -0.657 57.497 58.100 0.089 0.000 1.230 742 Y CB -0.040 38.530 38.460 0.184 0.000 1.214 742 Y HN -0.231 nan 8.280 nan 0.000 0.526 743 L N 2.089 123.363 121.223 0.084 0.000 2.578 743 L HA -0.090 4.250 4.340 0.001 0.000 0.279 743 L C 0.146 177.053 176.870 0.062 0.000 1.227 743 L CA -0.169 54.692 54.840 0.035 0.000 0.900 743 L CB 0.246 42.300 42.059 -0.007 0.000 1.144 743 L HN 0.167 nan 8.230 nan 0.000 0.496 744 L N 4.774 126.040 121.223 0.072 0.000 2.462 744 L HA 0.082 4.423 4.340 0.001 0.000 0.272 744 L C 0.009 176.922 176.870 0.072 0.000 1.166 744 L CA 0.588 55.489 54.840 0.101 0.000 0.880 744 L CB 0.251 42.391 42.059 0.134 0.000 1.142 744 L HN 0.585 nan 8.230 nan 0.000 0.473 745 N N 3.124 121.863 118.700 0.066 0.000 2.573 745 N HA 0.248 4.989 4.740 0.001 0.000 0.262 745 N C -1.546 173.986 175.510 0.036 0.000 1.029 745 N CA -0.390 52.685 53.050 0.041 0.000 0.882 745 N CB 0.652 39.157 38.487 0.030 0.000 1.204 745 N HN 0.560 nan 8.380 nan 0.000 0.519 746 D N 4.561 124.976 120.400 0.025 0.000 2.517 746 D HA 0.323 4.963 4.640 0.001 0.000 0.301 746 D C -1.752 174.546 176.300 -0.004 0.000 1.202 746 D CA -2.047 51.958 54.000 0.009 0.000 0.910 746 D CB 1.252 42.051 40.800 -0.002 0.000 1.021 746 D HN 0.381 nan 8.370 nan 0.000 0.499 747 P HA -0.130 nan 4.420 nan 0.000 0.220 747 P C 1.235 178.527 177.300 -0.014 0.000 1.148 747 P CA 0.706 63.801 63.100 -0.007 0.000 0.803 747 P CB 0.819 32.517 31.700 -0.003 0.000 0.782 748 E N 0.651 120.842 120.200 -0.015 0.000 2.031 748 E HA -0.210 4.141 4.350 0.001 0.000 0.193 748 E C 2.189 178.771 176.600 -0.030 0.000 0.994 748 E CA 1.493 57.881 56.400 -0.020 0.000 0.800 748 E CB -0.272 29.416 29.700 -0.020 0.000 0.752 748 E HN -0.058 nan 8.360 nan 0.000 0.447 749 K N 0.818 121.195 120.400 -0.039 0.000 2.097 749 K HA -0.149 4.172 4.320 0.001 0.000 0.206 749 K C 1.785 178.356 176.600 -0.049 0.000 1.049 749 K CA 1.674 57.927 56.287 -0.056 0.000 0.933 749 K CB -0.015 32.437 32.500 -0.081 0.000 0.717 749 K HN 0.166 nan 8.250 nan 0.000 0.442 750 E N -0.073 120.105 120.200 -0.036 0.000 2.085 750 E HA -0.209 4.142 4.350 0.001 0.000 0.194 750 E C 1.877 178.459 176.600 -0.030 0.000 0.994 750 E CA 1.260 57.642 56.400 -0.030 0.000 0.801 750 E CB -0.183 29.506 29.700 -0.019 0.000 0.743 750 E HN 0.199 nan 8.360 nan 0.000 0.453 751 L N 1.501 122.708 121.223 -0.026 0.000 2.046 751 L HA -0.189 4.152 4.340 0.001 0.000 0.208 751 L C 2.304 179.157 176.870 -0.028 0.000 1.077 751 L CA 1.862 56.688 54.840 -0.023 0.000 0.747 751 L CB -0.282 41.766 42.059 -0.019 0.000 0.896 751 L HN 0.072 nan 8.230 nan 0.000 0.432 752 E N -0.530 119.650 120.200 -0.033 0.000 2.077 752 E HA -0.238 4.113 4.350 0.001 0.000 0.193 752 E C 2.197 178.770 176.600 -0.044 0.000 0.989 752 E CA 1.617 57.995 56.400 -0.037 0.000 0.800 752 E CB -0.220 29.455 29.700 -0.041 0.000 0.746 752 E HN 0.595 nan 8.360 nan 0.000 0.452 753 L N -0.690 120.501 121.223 -0.052 0.000 2.201 753 L HA 0.006 4.346 4.340 0.001 0.000 0.212 753 L C 1.857 178.695 176.870 -0.053 0.000 1.105 753 L CA 0.813 55.615 54.840 -0.063 0.000 0.775 753 L CB -0.196 41.820 42.059 -0.071 0.000 0.913 753 L HN 0.524 nan 8.230 nan 0.000 0.440 754 G N -0.537 108.239 108.800 -0.040 0.000 2.176 754 G HA2 -0.289 3.671 3.960 0.001 0.000 0.253 754 G HA3 -0.289 3.671 3.960 0.001 0.000 0.253 754 G C 0.192 175.073 174.900 -0.031 0.000 0.979 754 G CA 0.064 45.145 45.100 -0.032 0.000 0.641 754 G HN 0.510 nan 8.290 nan 0.000 0.530 755 C N -1.042 118.237 119.300 -0.035 0.000 3.171 755 C HA 0.948 5.409 4.460 0.001 0.000 0.308 755 C C 0.590 175.565 174.990 -0.026 0.000 1.334 755 C CA 0.092 59.092 59.018 -0.031 0.000 1.473 755 C CB 1.384 29.102 27.740 -0.038 0.000 1.866 755 C HN 1.314 nan 8.230 nan 0.000 0.465 756 T N -0.208 114.334 114.554 -0.021 0.000 2.899 756 T HA 0.397 4.747 4.350 0.001 0.000 0.284 756 T C 0.770 175.465 174.700 -0.009 0.000 1.004 756 T CA -0.291 61.801 62.100 -0.013 0.000 1.043 756 T CB 1.034 69.895 68.868 -0.012 0.000 1.013 756 T HN 1.182 nan 8.240 nan 0.000 0.518 757 L N 0.641 121.868 121.223 0.006 0.000 2.046 757 L HA 0.029 4.370 4.340 0.001 0.000 0.208 757 L C 2.565 179.437 176.870 0.004 0.000 1.077 757 L CA 1.960 56.816 54.840 0.026 0.000 0.747 757 L CB -1.137 40.960 42.059 0.062 0.000 0.896 757 L HN 0.910 nan 8.230 nan 0.000 0.432 758 E N -0.146 120.050 120.200 -0.006 0.000 2.070 758 E HA -0.240 4.111 4.350 0.001 0.000 0.197 758 E C 2.348 178.933 176.600 -0.025 0.000 1.004 758 E CA 1.784 58.172 56.400 -0.019 0.000 0.805 758 E CB -0.461 29.227 29.700 -0.019 0.000 0.744 758 E HN 0.729 nan 8.360 nan 0.000 0.451 759 S N -0.211 115.476 115.700 -0.022 0.000 2.382 759 S HA -0.110 4.361 4.470 0.001 0.000 0.228 759 S C 2.221 176.801 174.600 -0.033 0.000 1.027 759 S CA 1.273 59.457 58.200 -0.027 0.000 0.991 759 S CB -0.564 62.621 63.200 -0.026 0.000 0.823 759 S HN 0.370 nan 8.310 nan 0.000 0.469 760 A N 2.039 124.840 122.820 -0.031 0.000 1.898 760 A HA 0.186 4.507 4.320 0.001 0.000 0.216 760 A C 2.345 179.902 177.584 -0.044 0.000 1.181 760 A CA 1.370 53.384 52.037 -0.038 0.000 0.620 760 A CB -0.834 18.151 19.000 -0.025 0.000 0.819 760 A HN 0.547 nan 8.150 nan 0.000 0.442 761 L N -0.702 120.496 121.223 -0.042 0.000 2.093 761 L HA -0.159 4.182 4.340 0.001 0.000 0.208 761 L C 2.593 179.429 176.870 -0.057 0.000 1.085 761 L CA 1.766 56.571 54.840 -0.058 0.000 0.755 761 L CB -0.397 41.623 42.059 -0.066 0.000 0.904 761 L HN 0.451 nan 8.230 nan 0.000 0.435 762 K N 0.427 120.799 120.400 -0.048 0.000 2.057 762 K HA -0.174 4.147 4.320 0.001 0.000 0.207 762 K C 2.322 178.895 176.600 -0.045 0.000 1.049 762 K CA 1.240 57.501 56.287 -0.044 0.000 0.931 762 K CB 0.061 32.540 32.500 -0.035 0.000 0.714 762 K HN 0.181 nan 8.250 nan 0.000 0.440 763 R N -0.112 120.360 120.500 -0.047 0.000 2.073 763 R HA -0.086 4.255 4.340 0.001 0.000 0.234 763 R C 2.407 178.670 176.300 -0.062 0.000 1.134 763 R CA 1.277 57.347 56.100 -0.049 0.000 0.952 763 R CB -0.348 29.921 30.300 -0.051 0.000 0.850 763 R HN 0.243 nan 8.270 nan 0.000 0.433 764 A N 1.241 124.017 122.820 -0.073 0.000 1.902 764 A HA -0.187 4.134 4.320 0.001 0.000 0.217 764 A C 2.081 179.613 177.584 -0.087 0.000 1.181 764 A CA 1.329 53.310 52.037 -0.094 0.000 0.623 764 A CB -0.362 18.577 19.000 -0.102 0.000 0.818 764 A HN 0.238 nan 8.150 nan 0.000 0.443 765 R N -0.663 119.796 120.500 -0.068 0.000 2.115 765 R HA 0.006 4.347 4.340 0.001 0.000 0.230 765 R C 2.381 178.652 176.300 -0.048 0.000 1.111 765 R CA 1.076 57.143 56.100 -0.056 0.000 0.976 765 R CB -0.351 29.918 30.300 -0.051 0.000 0.870 765 R HN 0.515 nan 8.270 nan 0.000 0.445 766 A N 1.481 124.273 122.820 -0.046 0.000 1.930 766 A HA -0.157 4.164 4.320 0.001 0.000 0.215 766 A C 2.042 179.602 177.584 -0.040 0.000 1.176 766 A CA 1.068 53.082 52.037 -0.037 0.000 0.632 766 A CB -0.206 18.775 19.000 -0.032 0.000 0.819 766 A HN 0.423 nan 8.150 nan 0.000 0.445 767 Q N -1.219 118.550 119.800 -0.051 0.000 2.408 767 Q HA 0.390 4.731 4.340 0.001 0.000 0.205 767 Q C 0.922 176.879 176.000 -0.071 0.000 0.919 767 Q CA 0.631 56.401 55.803 -0.054 0.000 0.932 767 Q CB -0.256 28.450 28.738 -0.053 0.000 1.058 767 Q HN 0.917 nan 8.270 nan 0.000 0.517 768 G N 2.495 111.242 108.800 -0.088 0.000 2.782 768 G HA2 -0.224 3.737 3.960 0.001 0.000 0.228 768 G HA3 -0.224 3.737 3.960 0.001 0.000 0.228 768 G C -2.592 172.187 174.900 -0.201 0.000 1.372 768 G CA -0.287 44.739 45.100 -0.124 0.000 0.862 768 G HN 0.265 nan 8.290 nan 0.000 0.547 769 P HA 0.254 nan 4.420 nan 0.000 0.218 769 P C 0.541 177.688 177.300 -0.256 0.000 1.793 769 P CA 0.685 63.511 63.100 -0.457 0.000 0.941 769 P CB -0.132 30.976 31.700 -0.987 0.000 1.919 770 S N -0.871 114.730 115.700 -0.165 0.000 2.701 770 S HA 0.037 4.507 4.470 0.001 0.000 0.242 770 S C 1.457 176.022 174.600 -0.060 0.000 1.025 770 S CA -0.336 57.807 58.200 -0.095 0.000 1.016 770 S CB -0.620 62.538 63.200 -0.071 0.000 0.977 770 S HN 0.064 nan 8.310 nan 0.000 0.546 771 L N 1.800 122.975 121.223 -0.081 0.000 2.054 771 L HA -0.003 4.338 4.340 0.001 0.000 0.220 771 L C 1.400 178.270 176.870 -0.000 0.000 1.081 771 L CA 2.082 56.886 54.840 -0.060 0.000 0.780 771 L CB -0.511 41.485 42.059 -0.105 0.000 0.893 771 L HN 0.544 nan 8.230 nan 0.000 0.438 772 L N -0.595 120.631 121.223 0.005 0.000 2.818 772 L HA 0.135 4.476 4.340 0.001 0.000 0.243 772 L C 1.969 178.916 176.870 0.128 0.000 1.185 772 L CA 0.282 55.179 54.840 0.095 0.000 0.988 772 L CB -0.352 41.716 42.059 0.015 0.000 1.292 772 L HN 0.408 nan 8.230 nan 0.000 0.519 773 E N -0.491 119.741 120.200 0.055 0.000 2.204 773 E HA -0.224 4.127 4.350 0.001 0.000 0.195 773 E C 0.566 177.151 176.600 -0.024 0.000 0.990 773 E CA 1.309 57.713 56.400 0.007 0.000 0.821 773 E CB -0.009 29.679 29.700 -0.020 0.000 0.750 773 E HN 0.321 nan 8.360 nan 0.000 0.477 774 D N -0.473 119.884 120.400 -0.071 0.000 2.328 774 D HA 0.082 4.723 4.640 0.001 0.000 0.226 774 D C -0.777 175.229 176.300 -0.490 0.000 1.066 774 D CA 0.340 54.164 54.000 -0.293 0.000 0.861 774 D CB 0.057 40.629 40.800 -0.379 0.000 0.912 774 D HN 0.238 nan 8.370 nan 0.000 0.521 775 Y N -0.677 119.612 120.300 -0.017 0.000 2.524 775 Y HA 0.425 4.976 4.550 0.001 0.000 0.344 775 Y C 0.218 176.075 175.900 -0.072 0.000 1.012 775 Y CA -1.166 56.922 58.100 -0.020 0.000 1.068 775 Y CB 1.669 40.107 38.460 -0.036 0.000 1.249 775 Y HN -0.403 nan 8.280 nan 0.000 0.468 776 V N 3.451 123.389 119.914 0.040 0.000 2.427 776 V HA 0.390 4.511 4.120 0.001 0.000 0.286 776 V C -0.500 175.485 176.094 -0.182 0.000 1.034 776 V CA -0.829 61.360 62.300 -0.185 0.000 0.893 776 V CB 1.280 32.854 31.823 -0.415 0.000 0.982 776 V HN 0.512 nan 8.190 nan 0.000 0.452 777 V N 5.678 125.447 119.914 -0.242 0.000 2.398 777 V HA 0.444 4.565 4.120 0.001 0.000 0.286 777 V C -0.921 175.002 176.094 -0.285 0.000 1.026 777 V CA -0.679 61.534 62.300 -0.144 0.000 0.868 777 V CB 1.222 33.018 31.823 -0.047 0.000 0.982 777 V HN 0.720 nan 8.190 nan 0.000 0.443 778 Y N 4.553 124.868 120.300 0.026 0.000 2.335 778 Y HA 0.621 5.172 4.550 0.002 0.000 0.338 778 Y C -0.201 175.734 175.900 0.059 0.000 0.977 778 Y CA -0.785 57.334 58.100 0.032 0.000 1.114 778 Y CB 1.865 40.347 38.460 0.037 0.000 1.182 778 Y HN 0.526 nan 8.280 nan 0.000 0.463 779 L N 5.096 126.445 121.223 0.209 0.000 2.276 779 L HA 0.481 4.822 4.340 0.001 0.000 0.286 779 L C 0.205 177.171 176.870 0.160 0.000 1.024 779 L CA -0.415 54.526 54.840 0.168 0.000 0.826 779 L CB 0.603 42.742 42.059 0.134 0.000 1.211 779 L HN 0.717 nan 8.230 nan 0.000 0.422 780 T N 0.521 115.167 114.554 0.153 0.000 2.913 780 T HA 0.190 4.540 4.350 0.001 0.000 0.297 780 T C 1.314 176.077 174.700 0.106 0.000 1.029 780 T CA 0.000 62.176 62.100 0.126 0.000 1.104 780 T CB 0.952 69.894 68.868 0.124 0.000 0.964 780 T HN 0.746 nan 8.240 nan 0.000 0.532 781 S N 1.177 116.932 115.700 0.091 0.000 2.507 781 S HA -0.035 4.436 4.470 0.001 0.000 0.235 781 S C 1.341 175.981 174.600 0.068 0.000 0.988 781 S CA 0.247 58.493 58.200 0.078 0.000 0.944 781 S CB -0.439 62.806 63.200 0.074 0.000 0.762 781 S HN 0.810 nan 8.310 nan 0.000 0.526 782 K N 0.488 120.934 120.400 0.077 0.000 2.374 782 K HA 0.197 4.517 4.320 0.001 0.000 0.196 782 K C 1.325 177.961 176.600 0.061 0.000 1.023 782 K CA 0.478 56.805 56.287 0.066 0.000 1.103 782 K CB 0.125 32.671 32.500 0.077 0.000 0.848 782 K HN 0.333 nan 8.250 nan 0.000 0.528 783 T N 0.590 115.186 114.554 0.070 0.000 2.851 783 T HA -0.042 4.309 4.350 0.001 0.000 0.262 783 T C 0.984 175.668 174.700 -0.027 0.000 1.043 783 T CA 0.847 62.987 62.100 0.067 0.000 1.140 783 T CB 0.073 69.013 68.868 0.120 0.000 0.872 783 T HN 0.113 nan 8.240 nan 0.000 0.446 784 V N -1.631 118.254 119.914 -0.048 0.000 3.074 784 V HA 0.920 5.041 4.120 0.001 0.000 0.314 784 V C -0.337 175.720 176.094 -0.062 0.000 1.117 784 V CA -2.107 60.115 62.300 -0.131 0.000 1.014 784 V CB 1.289 32.982 31.823 -0.217 0.000 1.057 784 V HN 0.227 nan 8.190 nan 0.000 0.438 785 A N 2.169 124.945 122.820 -0.074 0.000 2.546 785 A HA 0.453 4.774 4.320 0.001 0.000 0.243 785 A C -1.184 176.390 177.584 -0.017 0.000 1.063 785 A CA -0.377 51.639 52.037 -0.036 0.000 0.757 785 A CB -0.477 18.500 19.000 -0.038 0.000 0.991 785 A HN 0.859 nan 8.150 nan 0.000 0.503 786 P HA -0.231 nan 4.420 nan 0.000 0.216 786 P C 1.340 178.648 177.300 0.012 0.000 1.150 786 P CA 1.678 64.785 63.100 0.011 0.000 0.843 786 P CB 0.114 31.823 31.700 0.015 0.000 0.787 787 E N -0.044 120.160 120.200 0.008 0.000 2.338 787 E HA -0.164 4.187 4.350 0.001 0.000 0.197 787 E C 0.845 177.454 176.600 0.015 0.000 1.007 787 E CA 1.204 57.612 56.400 0.012 0.000 0.849 787 E CB -1.259 28.448 29.700 0.011 0.000 0.774 787 E HN 0.390 nan 8.360 nan 0.000 0.506 788 N N 0.301 119.005 118.700 0.007 0.000 2.280 788 N HA 0.051 4.792 4.740 0.001 0.000 0.192 788 N C 1.499 177.027 175.510 0.030 0.000 1.109 788 N CA 0.072 53.130 53.050 0.014 0.000 0.855 788 N CB 0.737 39.216 38.487 -0.014 0.000 0.974 788 N HN -0.082 nan 8.380 nan 0.000 0.482 789 V N 1.909 121.839 119.914 0.028 0.000 2.287 789 V HA -0.154 3.967 4.120 0.001 0.000 0.248 789 V C -0.690 175.433 176.094 0.049 0.000 1.053 789 V CA 1.855 64.180 62.300 0.043 0.000 1.027 789 V CB -1.143 30.703 31.823 0.040 0.000 0.646 789 V HN 0.208 nan 8.190 nan 0.000 0.447 790 P HA -0.186 nan 4.420 nan 0.000 0.216 790 P C 1.669 178.998 177.300 0.048 0.000 1.150 790 P CA 2.085 65.209 63.100 0.040 0.000 0.843 790 P CB -0.161 31.559 31.700 0.033 0.000 0.787 791 A N -0.745 122.109 122.820 0.057 0.000 1.902 791 A HA -0.152 4.169 4.320 0.001 0.000 0.217 791 A C 2.323 179.959 177.584 0.086 0.000 1.181 791 A CA 1.780 53.860 52.037 0.070 0.000 0.623 791 A CB -1.659 17.388 19.000 0.078 0.000 0.818 791 A HN 0.045 nan 8.150 nan 0.000 0.443 792 V N 0.273 120.249 119.914 0.103 0.000 2.358 792 V HA -0.254 3.867 4.120 0.001 0.000 0.246 792 V C 2.409 178.551 176.094 0.079 0.000 1.047 792 V CA 1.921 64.297 62.300 0.127 0.000 1.035 792 V CB -0.687 31.240 31.823 0.173 0.000 0.658 792 V HN 0.569 nan 8.190 nan 0.000 0.452 793 I N 0.006 120.612 120.570 0.060 0.000 2.226 793 I HA -0.230 3.941 4.170 0.001 0.000 0.245 793 I C 2.589 178.727 176.117 0.035 0.000 1.100 793 I CA 1.622 62.945 61.300 0.038 0.000 1.374 793 I CB -0.446 37.572 38.000 0.030 0.000 1.057 793 I HN 0.261 nan 8.210 nan 0.000 0.413 794 S N 0.863 116.589 115.700 0.042 0.000 2.368 794 S HA -0.132 4.339 4.470 0.001 0.000 0.225 794 S C 2.001 176.628 174.600 0.046 0.000 1.030 794 S CA 1.295 59.520 58.200 0.042 0.000 0.999 794 S CB -0.306 62.921 63.200 0.045 0.000 0.844 794 S HN 0.326 nan 8.310 nan 0.000 0.459 795 I N 0.887 121.487 120.570 0.050 0.000 2.226 795 I HA -0.142 4.029 4.170 0.001 0.000 0.245 795 I C 2.161 178.289 176.117 0.018 0.000 1.100 795 I CA 0.892 62.216 61.300 0.040 0.000 1.374 795 I CB -0.376 37.649 38.000 0.041 0.000 1.057 795 I HN 0.144 nan 8.210 nan 0.000 0.413 796 V N 0.694 120.617 119.914 0.017 0.000 2.358 796 V HA -0.231 3.889 4.120 0.001 0.000 0.246 796 V C 2.504 178.597 176.094 -0.002 0.000 1.047 796 V CA 1.577 63.876 62.300 -0.002 0.000 1.035 796 V CB -0.631 31.192 31.823 -0.001 0.000 0.658 796 V HN 0.331 nan 8.190 nan 0.000 0.452 797 K N 0.232 120.639 120.400 0.010 0.000 2.057 797 K HA -0.084 4.237 4.320 0.001 0.000 0.207 797 K C 2.369 178.987 176.600 0.030 0.000 1.049 797 K CA 1.567 57.863 56.287 0.015 0.000 0.931 797 K CB -0.611 31.902 32.500 0.022 0.000 0.714 797 K HN 0.459 nan 8.250 nan 0.000 0.440 798 S N 1.625 117.357 115.700 0.053 0.000 2.399 798 S HA -0.068 4.403 4.470 0.001 0.000 0.231 798 S C 1.342 175.933 174.600 -0.015 0.000 1.022 798 S CA 0.872 59.137 58.200 0.107 0.000 0.983 798 S CB -0.142 63.147 63.200 0.147 0.000 0.803 798 S HN 0.327 nan 8.310 nan 0.000 0.480 799 N N 0.400 119.074 118.700 -0.043 0.000 2.370 799 N HA 0.128 4.869 4.740 0.001 0.000 0.198 799 N C 1.115 176.574 175.510 -0.086 0.000 1.156 799 N CA 0.688 53.680 53.050 -0.096 0.000 0.839 799 N CB 0.721 39.159 38.487 -0.082 0.000 0.989 799 N HN 0.541 nan 8.380 nan 0.000 0.468 800 G N -0.149 108.614 108.800 -0.062 0.000 2.175 800 G HA2 -0.212 3.749 3.960 0.001 0.000 0.244 800 G HA3 -0.212 3.749 3.960 0.001 0.000 0.244 800 G C 0.462 175.350 174.900 -0.021 0.000 0.982 800 G CA 0.030 45.101 45.100 -0.048 0.000 0.641 800 G HN 0.558 nan 8.290 nan 0.000 0.527 801 G N -1.110 107.682 108.800 -0.014 0.000 2.583 801 G HA2 0.852 4.812 3.960 0.001 0.000 0.280 801 G HA3 0.852 4.812 3.960 0.001 0.000 0.280 801 G C 0.018 174.905 174.900 -0.023 0.000 1.376 801 G CA 0.302 45.400 45.100 -0.005 0.000 1.043 801 G HN 1.554 nan 8.290 nan 0.000 0.538 802 V N -3.627 116.260 119.914 -0.045 0.000 2.823 802 V HA 0.759 4.880 4.120 0.001 0.000 0.312 802 V C -0.725 175.301 176.094 -0.114 0.000 1.072 802 V CA -1.257 60.998 62.300 -0.074 0.000 0.937 802 V CB 1.122 32.892 31.823 -0.088 0.000 1.013 802 V HN 0.944 nan 8.190 nan 0.000 0.430 803 C N 3.914 123.151 119.300 -0.104 0.000 2.551 803 C HA 0.921 5.382 4.460 0.001 0.000 0.332 803 C C 0.045 174.973 174.990 -0.103 0.000 1.139 803 C CA 0.658 59.609 59.018 -0.111 0.000 1.328 803 C CB 0.759 28.477 27.740 -0.037 0.000 1.903 803 C HN 1.561 nan 8.230 nan 0.000 0.459 804 S N 3.141 118.754 115.700 -0.145 0.000 2.632 804 S HA 0.852 5.323 4.470 0.001 0.000 0.289 804 S C -0.346 174.295 174.600 0.068 0.000 1.115 804 S CA -0.362 57.816 58.200 -0.035 0.000 0.889 804 S CB 1.482 64.662 63.200 -0.034 0.000 1.116 804 S HN 1.134 nan 8.310 nan 0.000 0.486 805 T N -0.485 114.127 114.554 0.097 0.000 2.899 805 T HA 0.692 5.042 4.350 0.001 0.000 0.284 805 T C -0.600 174.203 174.700 0.170 0.000 1.004 805 T CA -0.653 61.522 62.100 0.124 0.000 1.043 805 T CB 0.768 69.688 68.868 0.087 0.000 1.013 805 T HN 0.834 nan 8.240 nan 0.000 0.518 806 L N 2.319 123.636 121.223 0.156 0.000 2.470 806 L HA 0.538 4.879 4.340 0.001 0.000 0.268 806 L C -0.380 176.541 176.870 0.085 0.000 0.964 806 L CA -0.374 54.540 54.840 0.124 0.000 0.839 806 L CB 1.984 44.117 42.059 0.124 0.000 1.276 806 L HN 0.894 nan 8.230 nan 0.000 0.403 807 N N 3.212 121.954 118.700 0.071 0.000 2.159 807 N HA 0.272 5.013 4.740 0.001 0.000 0.217 807 N C -0.735 174.833 175.510 0.098 0.000 1.223 807 N CA 0.462 53.561 53.050 0.081 0.000 0.896 807 N CB 0.714 39.256 38.487 0.092 0.000 1.064 807 N HN 0.287 nan 8.380 nan 0.000 0.518 808 V N -3.787 116.169 119.914 0.069 0.000 3.178 808 V HA 0.510 4.631 4.120 0.001 0.000 0.302 808 V C -0.932 175.215 176.094 0.089 0.000 1.262 808 V CA -1.611 60.751 62.300 0.103 0.000 1.030 808 V CB 1.220 33.111 31.823 0.112 0.000 1.074 808 V HN 0.062 nan 8.190 nan 0.000 0.438 809 Y N 3.699 124.012 120.300 0.023 0.000 2.511 809 Y HA 0.526 5.077 4.550 0.002 0.000 0.332 809 Y C 0.444 176.357 175.900 0.021 0.000 1.177 809 Y CA 1.397 59.522 58.100 0.042 0.000 1.422 809 Y CB 0.688 39.198 38.460 0.084 0.000 1.271 809 Y HN 1.131 nan 8.280 nan 0.000 0.550 810 N N 1.726 120.132 118.700 -0.491 0.000 2.934 810 N HA 0.408 5.149 4.740 0.001 0.000 0.253 810 N C -0.048 175.209 175.510 -0.422 0.000 1.466 810 N CA -0.379 52.496 53.050 -0.291 0.000 0.858 810 N CB 0.827 39.230 38.487 -0.141 0.000 1.459 810 N HN 0.388 nan 8.380 nan 0.000 0.532 811 K N -0.554 119.730 120.400 -0.195 0.000 2.057 811 K HA 0.028 4.349 4.320 0.001 0.000 0.206 811 K C 2.481 178.997 176.600 -0.141 0.000 1.050 811 K CA 2.337 58.536 56.287 -0.148 0.000 0.935 811 K CB -1.687 30.778 32.500 -0.059 0.000 0.715 811 K HN 0.715 nan 8.250 nan 0.000 0.439 812 R N 0.556 121.002 120.500 -0.089 0.000 2.105 812 R HA 0.046 4.387 4.340 0.001 0.000 0.239 812 R C 2.445 178.762 176.300 0.029 0.000 1.135 812 R CA 1.883 57.982 56.100 -0.002 0.000 0.967 812 R CB -1.342 28.997 30.300 0.066 0.000 0.861 812 R HN 0.634 nan 8.270 nan 0.000 0.442 813 L N -0.219 120.905 121.223 -0.164 0.000 2.027 813 L HA 0.177 4.518 4.340 0.001 0.000 0.206 813 L C 2.836 179.529 176.870 -0.296 0.000 1.074 813 L CA 2.201 56.858 54.840 -0.306 0.000 0.745 813 L CB -0.794 40.907 42.059 -0.595 0.000 0.898 813 L HN 0.409 nan 8.230 nan 0.000 0.433 814 A N 0.062 122.629 122.820 -0.422 0.000 1.927 814 A HA -0.306 4.015 4.320 0.001 0.000 0.220 814 A C 2.648 180.155 177.584 -0.128 0.000 1.185 814 A CA 3.089 54.967 52.037 -0.265 0.000 0.639 814 A CB -1.121 17.759 19.000 -0.200 0.000 0.820 814 A HN 0.545 nan 8.150 nan 0.000 0.451 815 R N -1.069 119.362 120.500 -0.114 0.000 2.075 815 R HA -0.118 4.223 4.340 0.001 0.000 0.232 815 R C 2.024 178.248 176.300 -0.127 0.000 1.126 815 R CA 2.004 58.033 56.100 -0.119 0.000 0.963 815 R CB -1.601 28.607 30.300 -0.154 0.000 0.858 815 R HN 0.844 nan 8.270 nan 0.000 0.435 816 H N 0.389 119.438 119.070 -0.034 0.000 2.353 816 H HA 0.076 4.632 4.556 0.001 0.000 0.300 816 H C 2.189 177.511 175.328 -0.010 0.000 1.090 816 H CA 1.940 57.998 56.048 0.018 0.000 1.327 816 H CB -0.003 29.835 29.762 0.127 0.000 1.383 816 H HN 0.282 nan 8.280 nan 0.000 0.508 817 L N 0.152 121.387 121.223 0.021 0.000 2.046 817 L HA -0.160 4.181 4.340 0.001 0.000 0.208 817 L C 2.523 179.376 176.870 -0.029 0.000 1.077 817 L CA 0.988 55.793 54.840 -0.059 0.000 0.747 817 L CB -0.244 41.658 42.059 -0.260 0.000 0.896 817 L HN 0.316 nan 8.230 nan 0.000 0.432 818 E N 0.304 120.482 120.200 -0.037 0.000 2.085 818 E HA -0.236 4.115 4.350 0.001 0.000 0.194 818 E C 1.646 178.239 176.600 -0.011 0.000 0.994 818 E CA 1.367 57.754 56.400 -0.022 0.000 0.801 818 E CB -0.156 29.527 29.700 -0.030 0.000 0.743 818 E HN 0.494 nan 8.360 nan 0.000 0.453 819 D N -0.335 120.058 120.400 -0.013 0.000 2.347 819 D HA 0.042 4.683 4.640 0.001 0.000 0.215 819 D C 1.168 177.485 176.300 0.028 0.000 0.976 819 D CA 0.966 54.964 54.000 -0.005 0.000 0.884 819 D CB 0.202 40.983 40.800 -0.031 0.000 0.915 819 D HN 0.231 nan 8.370 nan 0.000 0.526 820 G N 1.358 110.190 108.800 0.053 0.000 2.741 820 G HA2 -0.284 3.676 3.960 0.001 0.000 0.222 820 G HA3 -0.284 3.676 3.960 0.001 0.000 0.222 820 G C -0.064 174.908 174.900 0.119 0.000 1.364 820 G CA -0.257 44.892 45.100 0.081 0.000 0.866 820 G HN 0.192 nan 8.290 nan 0.000 0.555 821 N N -2.282 116.510 118.700 0.153 0.000 2.708 821 N HA -0.152 4.589 4.740 0.001 0.000 0.255 821 N C -0.233 175.457 175.510 0.300 0.000 1.046 821 N CA 1.342 54.484 53.050 0.153 0.000 0.715 821 N CB -1.009 37.405 38.487 -0.121 0.000 0.895 821 N HN 1.242 nan 8.380 nan 0.000 0.545 822 V N 0.831 120.982 119.914 0.396 0.000 2.588 822 V HA 0.501 4.622 4.120 0.001 0.000 0.304 822 V C 0.267 176.585 176.094 0.373 0.000 1.042 822 V CA -0.746 61.763 62.300 0.349 0.000 0.877 822 V CB 2.619 34.618 31.823 0.293 0.000 0.996 822 V HN -0.025 nan 8.190 nan 0.000 0.425 823 V N 6.008 126.076 119.914 0.257 0.000 2.378 823 V HA 0.460 4.581 4.120 0.001 0.000 0.288 823 V C -0.479 175.711 176.094 0.160 0.000 1.016 823 V CA -0.547 61.827 62.300 0.124 0.000 0.840 823 V CB 1.582 33.355 31.823 -0.083 0.000 0.994 823 V HN 0.605 nan 8.190 nan 0.000 0.431 824 L N 6.188 127.494 121.223 0.139 0.000 2.276 824 L HA 0.495 4.835 4.340 0.001 0.000 0.286 824 L C -0.278 176.620 176.870 0.048 0.000 1.061 824 L CA 0.084 55.004 54.840 0.132 0.000 0.807 824 L CB 1.247 43.357 42.059 0.085 0.000 1.177 824 L HN 0.396 nan 8.230 nan 0.000 0.429 825 I N 3.502 124.139 120.570 0.110 0.000 2.330 825 I HA 0.432 4.602 4.170 0.001 0.000 0.286 825 I C 0.313 176.522 176.117 0.153 0.000 1.025 825 I CA 0.048 61.432 61.300 0.141 0.000 1.197 825 I CB 0.806 38.922 38.000 0.193 0.000 1.358 825 I HN 0.574 nan 8.210 nan 0.000 0.467 826 T N 5.568 120.210 114.554 0.147 0.000 2.618 826 T HA 0.794 5.145 4.350 0.001 0.000 0.286 826 T C -1.087 173.774 174.700 0.268 0.000 1.027 826 T CA -0.246 61.927 62.100 0.121 0.000 1.063 826 T CB 1.436 70.257 68.868 -0.077 0.000 1.440 826 T HN 0.771 nan 8.240 nan 0.000 0.505 827 C N 0.555 120.015 119.300 0.267 0.000 3.321 827 C HA 0.637 5.098 4.460 0.001 0.000 0.329 827 C C 1.222 176.452 174.990 0.400 0.000 1.394 827 C CA -0.914 58.346 59.018 0.404 0.000 1.291 827 C CB 0.260 28.159 27.740 0.265 0.000 1.606 827 C HN 0.835 nan 8.230 nan 0.000 0.463 828 N N 0.431 119.406 118.700 0.458 0.000 2.309 828 N HA -0.085 4.656 4.740 0.001 0.000 0.182 828 N C 1.264 176.860 175.510 0.143 0.000 1.018 828 N CA 1.530 54.790 53.050 0.350 0.000 0.876 828 N CB -0.099 38.588 38.487 0.335 0.000 0.972 828 N HN 0.813 nan 8.380 nan 0.000 0.434 829 E N 0.439 120.720 120.200 0.136 0.000 2.204 829 E HA -0.099 4.252 4.350 0.001 0.000 0.195 829 E C 0.377 177.022 176.600 0.075 0.000 0.990 829 E CA 0.840 57.291 56.400 0.085 0.000 0.821 829 E CB 0.024 29.777 29.700 0.088 0.000 0.750 829 E HN 0.248 nan 8.360 nan 0.000 0.477 830 D N -0.884 119.548 120.400 0.053 0.000 2.388 830 D HA 0.043 4.684 4.640 0.001 0.000 0.221 830 D C 1.042 177.073 176.300 -0.449 0.000 1.133 830 D CA 0.243 54.200 54.000 -0.073 0.000 0.831 830 D CB 0.238 41.053 40.800 0.025 0.000 0.962 830 D HN 0.114 nan 8.370 nan 0.000 0.502 831 S N 0.373 115.737 115.700 -0.559 0.000 2.442 831 S HA -0.229 4.242 4.470 0.001 0.000 0.236 831 S C 1.975 175.886 174.600 -1.147 0.000 1.007 831 S CA 0.766 58.100 58.200 -1.443 0.000 0.965 831 S CB -0.742 61.822 63.200 -1.061 0.000 0.773 831 S HN 0.522 nan 8.310 nan 0.000 0.504 832 H N 1.795 120.514 119.070 -0.584 0.000 2.457 832 H HA 0.000 4.557 4.556 0.001 0.000 0.297 832 H C 1.897 177.013 175.328 -0.353 0.000 1.092 832 H CA 1.474 57.285 56.048 -0.394 0.000 1.309 832 H CB -0.644 28.984 29.762 -0.223 0.000 1.382 832 H HN 0.506 nan 8.280 nan 0.000 0.535 833 I N 0.475 120.522 120.570 -0.872 0.000 2.286 833 I HA -0.178 3.993 4.170 0.001 0.000 0.245 833 I C 2.225 178.202 176.117 -0.233 0.000 1.104 833 I CA 1.354 62.401 61.300 -0.421 0.000 1.397 833 I CB -0.273 37.561 38.000 -0.277 0.000 1.072 833 I HN 0.421 nan 8.210 nan 0.000 0.417 834 W N -1.025 119.988 121.300 -0.477 0.000 2.871 834 W HA 0.294 4.954 4.660 0.001 0.000 0.340 834 W C 1.524 177.469 176.519 -0.957 0.000 1.058 834 W CA -0.033 56.711 57.345 -1.002 0.000 1.633 834 W CB -1.166 27.820 29.460 -0.791 0.000 1.067 834 W HN -0.177 nan 8.180 nan 0.000 0.554 835 T N 3.304 117.442 114.554 -0.693 0.000 2.720 835 T HA -0.279 4.071 4.350 0.001 0.000 0.268 835 T C 1.892 176.424 174.700 -0.279 0.000 1.037 835 T CA 2.430 64.265 62.100 -0.442 0.000 1.144 835 T CB -0.501 68.068 68.868 -0.498 0.000 0.864 835 T HN 0.285 nan 8.240 nan 0.000 0.444 836 N N 1.801 120.314 118.700 -0.311 0.000 2.364 836 N HA -0.120 4.621 4.740 0.001 0.000 0.183 836 N C 1.128 176.608 175.510 -0.049 0.000 1.022 836 N CA 1.089 54.030 53.050 -0.183 0.000 0.883 836 N CB -0.493 37.856 38.487 -0.230 0.000 0.965 836 N HN 0.646 nan 8.380 nan 0.000 0.438 837 F N -1.566 118.371 119.950 -0.023 0.000 2.805 837 F HA 0.468 4.996 4.527 0.002 0.000 0.317 837 F C 1.236 177.081 175.800 0.075 0.000 1.146 837 F CA -1.225 56.792 58.000 0.028 0.000 1.265 837 F CB -0.379 38.658 39.000 0.063 0.000 0.992 837 F HN -0.156 nan 8.300 nan 0.000 0.511 838 L N 0.767 121.988 121.223 -0.003 0.000 2.072 838 L HA 0.076 4.417 4.340 0.001 0.000 0.205 838 L C 1.558 178.475 176.870 0.079 0.000 1.079 838 L CA 1.968 56.840 54.840 0.053 0.000 0.752 838 L CB -0.631 41.489 42.059 0.102 0.000 0.906 838 L HN 0.070 nan 8.230 nan 0.000 0.436 839 D N -0.106 120.335 120.400 0.069 0.000 2.084 839 D HA -0.176 4.464 4.640 0.001 0.000 0.196 839 D C 1.994 178.330 176.300 0.061 0.000 0.985 839 D CA 1.403 55.434 54.000 0.052 0.000 0.826 839 D CB -0.447 40.375 40.800 0.036 0.000 0.978 839 D HN 0.554 nan 8.370 nan 0.000 0.456 840 N N 1.668 120.421 118.700 0.088 0.000 2.025 840 N HA -0.197 4.544 4.740 0.001 0.000 0.194 840 N C 1.788 177.347 175.510 0.082 0.000 1.044 840 N CA 2.056 55.156 53.050 0.084 0.000 0.851 840 N CB -0.721 37.826 38.487 0.100 0.000 1.036 840 N HN 0.109 nan 8.380 nan 0.000 0.422 841 A N 0.671 123.572 122.820 0.136 0.000 2.076 841 A HA -0.122 4.199 4.320 0.001 0.000 0.220 841 A C 2.355 179.950 177.584 0.019 0.000 1.160 841 A CA 1.993 54.097 52.037 0.112 0.000 0.653 841 A CB -0.915 18.226 19.000 0.236 0.000 0.801 841 A HN 0.725 nan 8.150 nan 0.000 0.455 842 S N -0.978 114.727 115.700 0.007 0.000 2.607 842 S HA -0.051 4.420 4.470 0.001 0.000 0.224 842 S C 1.374 175.953 174.600 -0.035 0.000 0.969 842 S CA 0.824 59.003 58.200 -0.035 0.000 0.927 842 S CB -0.236 62.951 63.200 -0.022 0.000 0.772 842 S HN 0.717 nan 8.310 nan 0.000 0.533 843 Q N 0.633 120.424 119.800 -0.014 0.000 2.319 843 Q HA 0.276 4.616 4.340 0.001 0.000 0.209 843 Q C -0.166 175.824 176.000 -0.016 0.000 0.884 843 Q CA -0.131 55.666 55.803 -0.012 0.000 0.938 843 Q CB 0.155 28.895 28.738 0.004 0.000 1.098 843 Q HN 0.432 nan 8.270 nan 0.000 0.517 844 N N 1.191 119.876 118.700 -0.025 0.000 2.446 844 N HA 0.105 4.846 4.740 0.001 0.000 0.265 844 N C 0.068 175.540 175.510 -0.063 0.000 0.975 844 N CA -0.081 52.958 53.050 -0.020 0.000 0.928 844 N CB 1.078 39.569 38.487 0.005 0.000 1.160 844 N HN -0.071 nan 8.380 nan 0.000 0.495 845 K N 0.869 121.241 120.400 -0.047 0.000 2.555 845 K HA -0.019 4.302 4.320 0.001 0.000 0.193 845 K C 0.894 177.479 176.600 -0.026 0.000 1.032 845 K CA 0.882 57.122 56.287 -0.079 0.000 1.004 845 K CB 0.187 32.682 32.500 -0.009 0.000 0.804 845 K HN 0.630 nan 8.250 nan 0.000 0.496 846 T N -2.328 112.266 114.554 0.066 0.000 3.092 846 T HA 0.290 4.640 4.350 0.001 0.000 0.258 846 T C 0.520 175.425 174.700 0.341 0.000 1.031 846 T CA -0.338 61.939 62.100 0.294 0.000 0.925 846 T CB -0.036 68.953 68.868 0.202 0.000 1.036 846 T HN -0.093 nan 8.240 nan 0.000 0.544 847 I N 1.693 122.301 120.570 0.062 0.000 2.406 847 I HA 0.524 4.694 4.170 0.001 0.000 0.290 847 I C -1.225 174.789 176.117 -0.170 0.000 0.999 847 I CA -1.232 60.121 61.300 0.088 0.000 1.124 847 I CB 1.531 39.570 38.000 0.066 0.000 1.289 847 I HN 0.035 nan 8.210 nan 0.000 0.441 848 F N 6.405 126.325 119.950 -0.050 0.000 2.507 848 F HA 0.537 5.065 4.527 0.001 0.000 0.325 848 F C -0.273 175.395 175.800 -0.221 0.000 1.116 848 F CA -0.667 57.196 58.000 -0.229 0.000 0.930 848 F CB 1.602 40.329 39.000 -0.456 0.000 1.146 848 F HN 0.149 nan 8.300 nan 0.000 0.447 849 L N 4.638 125.782 121.223 -0.132 0.000 2.384 849 L HA 0.455 4.795 4.340 0.001 0.000 0.261 849 L C -0.443 176.349 176.870 -0.129 0.000 1.024 849 L CA -0.386 54.330 54.840 -0.207 0.000 0.899 849 L CB 0.763 42.599 42.059 -0.372 0.000 1.243 849 L HN 0.562 nan 8.230 nan 0.000 0.449 850 Q N 1.515 121.228 119.800 -0.144 0.000 2.633 850 Q HA 0.480 4.821 4.340 0.001 0.000 0.292 850 Q C -0.798 175.273 176.000 0.119 0.000 1.089 850 Q CA -0.746 54.939 55.803 -0.197 0.000 0.811 850 Q CB 2.792 31.028 28.738 -0.837 0.000 1.472 850 Q HN 0.602 nan 8.270 nan 0.000 0.464 851 N N -1.123 117.621 118.700 0.074 0.000 2.563 851 N HA 0.086 4.827 4.740 0.001 0.000 0.288 851 N C 0.470 176.139 175.510 0.265 0.000 1.246 851 N CA -0.460 52.710 53.050 0.199 0.000 0.946 851 N CB 0.084 38.611 38.487 0.068 0.000 1.213 851 N HN 0.603 nan 8.380 nan 0.000 0.578 852 Y N -0.424 119.964 120.300 0.146 0.000 2.181 852 Y HA -0.170 4.380 4.550 0.001 0.000 0.288 852 Y C 1.741 177.713 175.900 0.120 0.000 1.146 852 Y CA 2.079 60.256 58.100 0.129 0.000 1.164 852 Y CB -0.366 38.152 38.460 0.097 0.000 0.982 852 Y HN 0.755 nan 8.280 nan 0.000 0.515 853 D N -0.899 119.571 120.400 0.117 0.000 2.149 853 D HA -0.270 4.371 4.640 0.001 0.000 0.198 853 D C 1.929 178.222 176.300 -0.011 0.000 0.990 853 D CA 1.588 55.589 54.000 0.002 0.000 0.839 853 D CB -0.559 40.278 40.800 0.061 0.000 0.948 853 D HN 0.554 nan 8.370 nan 0.000 0.460 854 W N 0.304 121.539 121.300 -0.109 0.000 2.358 854 W HA -0.171 4.489 4.660 0.001 0.000 0.303 854 W C 1.963 178.389 176.519 -0.155 0.000 1.208 854 W CA 0.995 58.275 57.345 -0.108 0.000 1.274 854 W CB -0.474 28.945 29.460 -0.069 0.000 1.138 854 W HN 0.100 nan 8.180 nan 0.000 0.515 855 L N 0.877 122.190 121.223 0.151 0.000 2.012 855 L HA -0.245 4.096 4.340 0.001 0.000 0.210 855 L C 2.213 178.885 176.870 -0.330 0.000 1.073 855 L CA 1.953 56.737 54.840 -0.093 0.000 0.748 855 L CB -1.096 40.942 42.059 -0.035 0.000 0.891 855 L HN 0.013 nan 8.230 nan 0.000 0.431 856 I N -0.340 120.007 120.570 -0.372 0.000 2.202 856 I HA -0.248 3.923 4.170 0.001 0.000 0.242 856 I C 2.452 178.403 176.117 -0.276 0.000 1.091 856 I CA 1.351 62.451 61.300 -0.334 0.000 1.368 856 I CB -1.331 36.451 38.000 -0.364 0.000 1.058 856 I HN 0.337 nan 8.210 nan 0.000 0.410 857 K N 0.198 120.425 120.400 -0.288 0.000 2.057 857 K HA -0.123 4.198 4.320 0.001 0.000 0.207 857 K C 2.083 178.465 176.600 -0.363 0.000 1.049 857 K CA 1.752 57.872 56.287 -0.278 0.000 0.931 857 K CB -0.343 32.015 32.500 -0.237 0.000 0.714 857 K HN 0.273 nan 8.250 nan 0.000 0.440 858 T N 1.270 115.477 114.554 -0.578 0.000 2.684 858 T HA -0.133 4.218 4.350 0.001 0.000 0.267 858 T C 2.031 176.498 174.700 -0.389 0.000 1.036 858 T CA 1.366 63.081 62.100 -0.642 0.000 1.148 858 T CB -0.234 67.941 68.868 -1.155 0.000 0.863 858 T HN -0.044 nan 8.240 nan 0.000 0.436 859 V N 1.419 121.140 119.914 -0.320 0.000 2.343 859 V HA -0.120 4.000 4.120 0.001 0.000 0.247 859 V C 2.482 178.501 176.094 -0.125 0.000 1.051 859 V CA 1.486 63.670 62.300 -0.193 0.000 1.036 859 V CB -0.663 31.072 31.823 -0.146 0.000 0.654 859 V HN 0.448 nan 8.190 nan 0.000 0.451 860 L N -0.548 120.601 121.223 -0.124 0.000 2.131 860 L HA -0.142 4.198 4.340 0.001 0.000 0.210 860 L C 2.651 179.481 176.870 -0.067 0.000 1.092 860 L CA 1.476 56.281 54.840 -0.057 0.000 0.759 860 L CB -0.502 41.502 42.059 -0.091 0.000 0.903 860 L HN 0.260 nan 8.230 nan 0.000 0.435 861 R N -0.652 119.773 120.500 -0.126 0.000 2.240 861 R HA -0.009 4.331 4.340 0.001 0.000 0.203 861 R C 0.253 176.491 176.300 -0.103 0.000 1.011 861 R CA 0.000 56.033 56.100 -0.112 0.000 1.007 861 R CB 0.065 30.279 30.300 -0.142 0.000 0.911 861 R HN 0.261 nan 8.270 nan 0.000 0.468 862 Q N 0.629 120.358 119.800 -0.118 0.000 2.457 862 Q HA -0.208 4.133 4.340 0.001 0.000 0.283 862 Q C -0.757 175.176 176.000 -0.111 0.000 1.234 862 Q CA 1.278 57.014 55.803 -0.112 0.000 0.877 862 Q CB -1.476 27.210 28.738 -0.086 0.000 1.250 862 Q HN 0.576 nan 8.270 nan 0.000 0.481 863 E N -0.529 119.586 120.200 -0.141 0.000 2.363 863 E HA 0.507 4.858 4.350 0.001 0.000 0.281 863 E C -0.945 175.554 176.600 -0.168 0.000 0.953 863 E CA -0.592 55.738 56.400 -0.117 0.000 0.778 863 E CB 1.326 30.976 29.700 -0.084 0.000 1.220 863 E HN 0.189 nan 8.360 nan 0.000 0.431 864 I N 2.737 123.236 120.570 -0.118 0.000 2.331 864 I HA 0.170 4.341 4.170 0.001 0.000 0.292 864 I C -0.217 175.920 176.117 0.033 0.000 0.998 864 I CA -0.534 60.700 61.300 -0.111 0.000 1.267 864 I CB 1.030 38.974 38.000 -0.094 0.000 1.386 864 I HN 0.429 nan 8.210 nan 0.000 0.476 865 D N 6.444 126.897 120.400 0.088 0.000 2.393 865 D HA 0.073 4.714 4.640 0.001 0.000 0.232 865 D C 1.027 177.526 176.300 0.332 0.000 1.192 865 D CA -0.412 53.686 54.000 0.164 0.000 0.882 865 D CB 1.353 42.237 40.800 0.140 0.000 1.038 865 D HN 0.384 nan 8.370 nan 0.000 0.499 866 V N 1.671 121.758 119.914 0.289 0.000 3.241 866 V HA -0.070 4.051 4.120 0.001 0.000 0.269 866 V C 1.041 177.248 176.094 0.188 0.000 1.151 866 V CA 1.171 63.698 62.300 0.378 0.000 1.158 866 V CB -0.911 31.090 31.823 0.297 0.000 0.764 866 V HN 0.377 nan 8.190 nan 0.000 0.508 867 N N 0.398 119.184 118.700 0.144 0.000 2.353 867 N HA 0.051 4.792 4.740 0.001 0.000 0.185 867 N C 0.317 175.860 175.510 0.055 0.000 1.098 867 N CA 0.560 53.644 53.050 0.057 0.000 0.872 867 N CB 0.139 38.656 38.487 0.050 0.000 0.970 867 N HN 0.492 nan 8.380 nan 0.000 0.467 868 D N 0.580 121.083 120.400 0.172 0.000 2.557 868 D HA 0.192 4.833 4.640 0.001 0.000 0.236 868 D C 0.581 176.960 176.300 0.131 0.000 1.154 868 D CA -0.185 53.925 54.000 0.185 0.000 0.985 868 D CB 0.232 41.227 40.800 0.326 0.000 1.010 868 D HN 0.034 nan 8.370 nan 0.000 0.516 869 R N 1.651 122.075 120.500 -0.127 0.000 2.225 869 R HA 0.238 4.578 4.340 0.001 0.000 0.194 869 R C 0.150 176.266 176.300 -0.306 0.000 0.957 869 R CA 0.119 55.985 56.100 -0.390 0.000 1.042 869 R CB 0.898 30.788 30.300 -0.683 0.000 1.004 869 R HN 0.302 nan 8.270 nan 0.000 0.509 870 I N 1.141 121.588 120.570 -0.205 0.000 2.436 870 I HA 0.323 4.494 4.170 0.001 0.000 0.289 870 I C 0.161 176.170 176.117 -0.181 0.000 1.010 870 I CA -1.474 59.727 61.300 -0.164 0.000 1.098 870 I CB 1.264 39.204 38.000 -0.100 0.000 1.266 870 I HN -0.035 nan 8.210 nan 0.000 0.434 871 A N 3.970 126.623 122.820 -0.279 0.000 2.498 871 A HA 0.029 4.350 4.320 0.001 0.000 0.239 871 A C 1.189 178.558 177.584 -0.357 0.000 1.068 871 A CA 0.084 51.858 52.037 -0.438 0.000 0.766 871 A CB -0.016 18.419 19.000 -0.942 0.000 1.003 871 A HN 0.837 nan 8.150 nan 0.000 0.497 872 D N 0.634 120.889 120.400 -0.241 0.000 2.123 872 D HA -0.206 4.434 4.640 0.001 0.000 0.196 872 D C 1.873 178.087 176.300 -0.144 0.000 0.992 872 D CA 1.889 55.803 54.000 -0.144 0.000 0.833 872 D CB 0.107 40.851 40.800 -0.094 0.000 0.954 872 D HN 0.746 nan 8.370 nan 0.000 0.455 873 E N -0.487 119.561 120.200 -0.254 0.000 2.409 873 E HA -0.174 4.176 4.350 0.001 0.000 0.198 873 E C 1.028 177.657 176.600 0.048 0.000 1.024 873 E CA 0.642 56.956 56.400 -0.143 0.000 0.861 873 E CB -0.400 29.205 29.700 -0.159 0.000 0.788 873 E HN 0.401 nan 8.360 nan 0.000 0.521 874 F N 0.759 120.707 119.950 -0.004 0.000 2.717 874 F HA 0.426 4.954 4.527 0.001 0.000 0.295 874 F C 2.424 178.254 175.800 0.050 0.000 1.117 874 F CA -0.316 57.698 58.000 0.024 0.000 1.361 874 F CB -0.569 38.215 39.000 -0.360 0.000 1.112 874 F HN 0.075 nan 8.300 nan 0.000 0.594 875 A N 0.730 123.636 122.820 0.145 0.000 2.015 875 A HA 0.167 4.488 4.320 0.001 0.000 0.219 875 A C 1.909 179.548 177.584 0.091 0.000 1.163 875 A CA 1.490 53.578 52.037 0.085 0.000 0.646 875 A CB -0.801 18.211 19.000 0.020 0.000 0.806 875 A HN 0.258 nan 8.150 nan 0.000 0.448 876 R N 0.000 120.561 120.500 0.102 0.000 2.786 876 R HA 0.000 4.341 4.340 0.001 0.000 0.208 876 R CA 0.000 56.150 56.100 0.083 0.000 0.921 876 R CB 0.000 30.331 30.300 0.052 0.000 0.687 876 R HN 0.000 nan 8.270 nan 0.000 0.535