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 2o4x_1_A DATA FIRST_RESID 654 DATA SEQUENCE SASYKPVFVT EITDDLHFYV QDVETGTQFE KLMENMRNDI ASHPPVEGSY DATA SEQUENCE APRRGEFCIA KFVDGEWYRA RVEKVESPAK IHVFYIDYGN REVLPSTRLG DATA SEQUENCE TLSPAFSTRV LPAQATEYAF AFIQVPQDDD ARTDAVDSVV RDIQNTQCLL DATA SEQUENCE NVEHLSAGCP HVTLQFADSK GDVGLGLVKE GLVMVEVRKE KQFQKVITEY DATA SEQUENCE LNAQESAKSA RLNLWRY 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 654 S HA 0.000 nan 4.470 nan 0.000 0.327 654 S C 0.000 174.628 174.600 0.046 0.000 1.055 654 S CA 0.000 58.234 58.200 0.056 0.000 1.107 654 S CB 0.000 63.234 63.200 0.057 0.000 0.593 655 A N 3.318 126.153 122.820 0.025 0.000 2.768 655 A HA 0.677 4.997 4.320 -0.000 0.000 0.298 655 A C -0.727 176.860 177.584 0.005 0.000 1.159 655 A CA -0.480 51.563 52.037 0.011 0.000 0.783 655 A CB 0.829 19.953 19.000 0.205 0.000 1.333 655 A HN 0.976 nan 8.150 nan 0.000 0.412 656 S N 1.744 117.357 115.700 -0.144 0.000 2.745 656 S HA 0.518 4.988 4.470 -0.000 0.000 0.283 656 S C -1.119 173.388 174.600 -0.156 0.000 1.170 656 S CA -0.328 57.839 58.200 -0.054 0.000 1.119 656 S CB 0.106 63.282 63.200 -0.039 0.000 1.035 656 S HN 0.493 nan 8.310 nan 0.000 0.483 657 Y N 3.400 123.712 120.300 0.020 0.000 2.327 657 Y HA 0.362 4.912 4.550 -0.000 0.000 0.336 657 Y C 0.821 176.729 175.900 0.013 0.000 1.035 657 Y CA -0.646 57.462 58.100 0.013 0.000 1.165 657 Y CB 0.938 39.411 38.460 0.023 0.000 1.181 657 Y HN 0.383 nan 8.280 nan 0.000 0.494 658 K N 4.740 125.199 120.400 0.097 0.000 2.274 658 K HA 0.447 4.767 4.320 -0.000 0.000 0.262 658 K C -3.293 173.361 176.600 0.091 0.000 0.961 658 K CA -2.208 54.125 56.287 0.076 0.000 0.833 658 K CB 1.808 34.326 32.500 0.031 0.000 1.102 658 K HN 0.276 nan 8.250 nan 0.000 0.436 659 P HA 0.012 nan 4.420 nan 0.000 0.271 659 P C -0.087 177.278 177.300 0.109 0.000 1.226 659 P CA -0.254 62.907 63.100 0.101 0.000 0.765 659 P CB 0.910 32.667 31.700 0.094 0.000 0.835 660 V N 1.348 121.335 119.914 0.122 0.000 3.040 660 V HA 0.644 4.764 4.120 -0.000 0.000 0.312 660 V C -1.090 175.137 176.094 0.222 0.000 1.115 660 V CA -1.228 61.164 62.300 0.154 0.000 0.998 660 V CB 2.264 34.160 31.823 0.121 0.000 1.042 660 V HN 0.305 nan 8.190 nan 0.000 0.433 661 F N 2.540 122.546 119.950 0.093 0.000 2.388 661 F HA 0.750 5.277 4.527 0.000 0.000 0.358 661 F C -0.216 175.658 175.800 0.123 0.000 1.122 661 F CA -0.868 57.194 58.000 0.103 0.000 1.056 661 F CB 1.453 40.522 39.000 0.115 0.000 1.155 661 F HN 0.490 nan 8.300 nan 0.000 0.461 662 V N 6.179 125.888 119.914 -0.342 0.000 2.455 662 V HA 0.144 4.264 4.120 -0.000 0.000 0.273 662 V C 0.860 176.722 176.094 -0.386 0.000 1.045 662 V CA 0.611 62.777 62.300 -0.223 0.000 0.976 662 V CB 0.837 32.538 31.823 -0.205 0.000 0.993 662 V HN 0.947 nan 8.190 nan 0.000 0.475 663 T N 0.718 115.227 114.554 -0.074 0.000 2.990 663 T HA 0.262 4.611 4.350 -0.000 0.000 0.249 663 T C 0.333 175.085 174.700 0.086 0.000 1.039 663 T CA 0.066 62.182 62.100 0.027 0.000 1.036 663 T CB 0.416 69.449 68.868 0.275 0.000 0.994 663 T HN 0.552 nan 8.240 nan 0.000 0.489 664 E N 0.481 120.773 120.200 0.153 0.000 2.397 664 E HA 0.456 4.806 4.350 -0.000 0.000 0.293 664 E C -1.958 174.806 176.600 0.273 0.000 0.930 664 E CA -0.711 55.803 56.400 0.190 0.000 0.793 664 E CB 1.029 30.847 29.700 0.197 0.000 1.259 664 E HN 0.126 nan 8.360 nan 0.000 0.406 665 I N 3.804 124.498 120.570 0.207 0.000 2.354 665 I HA 0.339 4.509 4.170 -0.000 0.000 0.292 665 I C 0.782 177.028 176.117 0.215 0.000 0.989 665 I CA -0.631 60.809 61.300 0.233 0.000 1.188 665 I CB 0.771 38.874 38.000 0.171 0.000 1.342 665 I HN 0.720 nan 8.210 nan 0.000 0.457 666 T N 0.631 115.327 114.554 0.236 0.000 2.874 666 T HA 0.238 4.588 4.350 -0.000 0.000 0.281 666 T C 0.747 175.520 174.700 0.123 0.000 0.994 666 T CA -0.540 61.669 62.100 0.183 0.000 1.015 666 T CB 1.435 70.410 68.868 0.179 0.000 1.028 666 T HN 0.458 nan 8.240 nan 0.000 0.523 667 D N 0.221 120.671 120.400 0.083 0.000 2.350 667 D HA -0.039 4.601 4.640 -0.000 0.000 0.216 667 D C 0.846 177.167 176.300 0.034 0.000 0.968 667 D CA 0.823 54.857 54.000 0.058 0.000 0.894 667 D CB -0.001 40.825 40.800 0.043 0.000 0.909 667 D HN 0.639 nan 8.370 nan 0.000 0.520 668 D N 0.220 120.618 120.400 -0.004 0.000 2.358 668 D HA 0.029 4.669 4.640 -0.000 0.000 0.224 668 D C 0.994 177.313 176.300 0.031 0.000 1.123 668 D CA -0.251 53.713 54.000 -0.060 0.000 0.833 668 D CB 0.797 41.453 40.800 -0.240 0.000 0.946 668 D HN -0.039 nan 8.370 nan 0.000 0.505 669 L N 1.083 122.386 121.223 0.134 0.000 3.865 669 L HA -0.254 4.086 4.340 -0.000 0.000 0.408 669 L C -0.426 176.673 176.870 0.381 0.000 1.209 669 L CA 0.962 55.964 54.840 0.270 0.000 0.940 669 L CB -1.899 40.316 42.059 0.261 0.000 1.971 669 L HN 0.309 nan 8.230 nan 0.000 0.899 670 H N -0.795 118.291 119.070 0.026 0.000 2.523 670 H HA 0.775 5.331 4.556 -0.000 0.000 0.345 670 H C -0.099 175.193 175.328 -0.061 0.000 1.261 670 H CA -0.158 55.778 56.048 -0.188 0.000 1.343 670 H CB 1.036 30.620 29.762 -0.296 0.000 1.650 670 H HN 0.222 nan 8.280 nan 0.000 0.591 671 F N -1.613 118.236 119.950 -0.169 0.000 2.668 671 F HA 0.431 4.958 4.527 -0.000 0.000 0.309 671 F C -2.014 173.645 175.800 -0.235 0.000 1.117 671 F CA -1.265 56.666 58.000 -0.115 0.000 0.951 671 F CB 0.807 39.728 39.000 -0.131 0.000 1.323 671 F HN 0.286 nan 8.300 nan 0.000 0.451 672 Y N 1.428 121.852 120.300 0.206 0.000 2.409 672 Y HA 0.703 5.253 4.550 0.000 0.000 0.339 672 Y C 0.012 176.028 175.900 0.194 0.000 1.033 672 Y CA -1.084 57.095 58.100 0.132 0.000 1.094 672 Y CB 2.187 40.718 38.460 0.117 0.000 1.210 672 Y HN 0.700 nan 8.280 nan 0.000 0.456 673 V N 0.018 120.122 119.914 0.317 0.000 3.040 673 V HA 0.668 4.788 4.120 -0.000 0.000 0.312 673 V C -1.173 175.049 176.094 0.213 0.000 1.115 673 V CA -1.010 61.449 62.300 0.265 0.000 0.998 673 V CB 2.091 34.090 31.823 0.294 0.000 1.042 673 V HN 0.797 nan 8.190 nan 0.000 0.433 674 Q N 1.069 120.995 119.800 0.211 0.000 2.306 674 Q HA 0.432 4.772 4.340 -0.000 0.000 0.265 674 Q C -1.352 174.747 176.000 0.165 0.000 1.022 674 Q CA -0.729 55.168 55.803 0.158 0.000 0.853 674 Q CB 2.267 31.114 28.738 0.180 0.000 1.327 674 Q HN 0.885 nan 8.270 nan 0.000 0.449 675 D N 1.362 121.827 120.400 0.108 0.000 2.339 675 D HA 0.018 4.658 4.640 -0.000 0.000 0.256 675 D C 0.729 177.088 176.300 0.098 0.000 1.214 675 D CA 0.083 54.142 54.000 0.098 0.000 0.877 675 D CB 1.404 42.244 40.800 0.066 0.000 1.111 675 D HN 0.312 nan 8.370 nan 0.000 0.478 676 V N 4.531 124.512 119.914 0.112 0.000 2.380 676 V HA -0.274 3.846 4.120 -0.000 0.000 0.251 676 V C 2.161 178.295 176.094 0.067 0.000 1.063 676 V CA 1.870 64.229 62.300 0.098 0.000 1.055 676 V CB -0.475 31.409 31.823 0.102 0.000 0.657 676 V HN 0.641 nan 8.190 nan 0.000 0.455 677 E N 0.300 120.536 120.200 0.061 0.000 2.097 677 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 677 E C 2.011 178.638 176.600 0.045 0.000 1.000 677 E CA 1.969 58.398 56.400 0.047 0.000 0.804 677 E CB -0.274 29.451 29.700 0.042 0.000 0.740 677 E HN 0.804 nan 8.360 nan 0.000 0.454 678 T N -2.736 111.847 114.554 0.048 0.000 3.163 678 T HA 0.206 4.556 4.350 -0.000 0.000 0.252 678 T C 1.632 176.383 174.700 0.085 0.000 1.056 678 T CA 0.198 62.327 62.100 0.049 0.000 0.947 678 T CB 0.581 69.462 68.868 0.022 0.000 1.016 678 T HN 0.157 nan 8.240 nan 0.000 0.554 679 G N 2.659 111.510 108.800 0.085 0.000 2.418 679 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 679 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 679 G C 1.739 176.698 174.900 0.098 0.000 1.158 679 G CA 1.511 46.675 45.100 0.107 0.000 0.771 679 G HN 0.649 nan 8.290 nan 0.000 0.545 680 T N -0.923 113.667 114.554 0.059 0.000 2.857 680 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 680 T C 2.255 176.992 174.700 0.062 0.000 1.048 680 T CA 1.429 63.552 62.100 0.038 0.000 1.139 680 T CB -0.304 68.577 68.868 0.023 0.000 0.874 680 T HN 0.411 nan 8.240 nan 0.000 0.455 681 Q N -0.036 119.816 119.800 0.087 0.000 2.084 681 Q HA -0.005 4.335 4.340 -0.000 0.000 0.202 681 Q C 2.007 178.113 176.000 0.177 0.000 0.978 681 Q CA 1.303 57.167 55.803 0.102 0.000 0.844 681 Q CB -0.400 28.388 28.738 0.083 0.000 0.898 681 Q HN 0.461 nan 8.270 nan 0.000 0.426 682 F N 2.077 122.024 119.950 -0.004 0.000 2.069 682 F HA -0.211 4.316 4.527 0.000 0.000 0.298 682 F C 2.142 177.943 175.800 0.001 0.000 1.113 682 F CA 1.780 59.776 58.000 -0.007 0.000 1.214 682 F CB -0.528 38.452 39.000 -0.033 0.000 0.978 682 F HN 0.109 nan 8.300 nan 0.000 0.474 683 E N 0.261 120.430 120.200 -0.052 0.000 2.070 683 E HA -0.292 4.058 4.350 -0.000 0.000 0.197 683 E C 2.222 178.768 176.600 -0.090 0.000 1.004 683 E CA 1.889 58.194 56.400 -0.159 0.000 0.805 683 E CB -0.100 29.543 29.700 -0.095 0.000 0.744 683 E HN 0.434 nan 8.360 nan 0.000 0.451 684 K N 0.056 120.450 120.400 -0.010 0.000 2.026 684 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 684 K C 2.219 178.834 176.600 0.025 0.000 1.048 684 K CA 1.098 57.391 56.287 0.010 0.000 0.929 684 K CB -0.247 32.275 32.500 0.038 0.000 0.713 684 K HN 0.099 nan 8.250 nan 0.000 0.439 685 L N 1.018 122.285 121.223 0.074 0.000 2.012 685 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 685 L C 2.073 178.929 176.870 -0.024 0.000 1.073 685 L CA 1.773 56.684 54.840 0.117 0.000 0.748 685 L CB -0.410 41.782 42.059 0.221 0.000 0.891 685 L HN 0.225 nan 8.230 nan 0.000 0.431 686 M N -0.935 118.613 119.600 -0.086 0.000 2.117 686 M HA -0.215 4.265 4.480 -0.000 0.000 0.262 686 M C 2.226 178.401 176.300 -0.208 0.000 1.065 686 M CA 1.516 56.700 55.300 -0.193 0.000 1.114 686 M CB -1.209 31.205 32.600 -0.309 0.000 1.361 686 M HN 0.418 nan 8.290 nan 0.000 0.408 687 E N 0.107 120.216 120.200 -0.152 0.000 2.047 687 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 687 E C 1.709 178.239 176.600 -0.116 0.000 0.987 687 E CA 0.968 57.296 56.400 -0.120 0.000 0.799 687 E CB 0.137 29.791 29.700 -0.077 0.000 0.752 687 E HN 0.421 nan 8.360 nan 0.000 0.449 688 N N 0.734 119.384 118.700 -0.083 0.000 2.069 688 N HA -0.210 4.530 4.740 -0.000 0.000 0.191 688 N C 1.797 177.141 175.510 -0.278 0.000 1.031 688 N CA 1.432 54.466 53.050 -0.026 0.000 0.852 688 N CB -0.409 38.188 38.487 0.184 0.000 1.018 688 N HN 0.258 nan 8.380 nan 0.000 0.423 689 M N 0.473 119.634 119.600 -0.733 0.000 2.117 689 M HA -0.093 4.387 4.480 -0.000 0.000 0.262 689 M C 1.908 177.856 176.300 -0.587 0.000 1.065 689 M CA 1.439 55.925 55.300 -1.357 0.000 1.114 689 M CB 0.096 31.993 32.600 -1.171 0.000 1.361 689 M HN 0.023 nan 8.290 nan 0.000 0.408 690 R N -0.099 120.195 120.500 -0.343 0.000 2.092 690 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 690 R C 1.887 178.109 176.300 -0.129 0.000 1.119 690 R CA 1.441 57.428 56.100 -0.190 0.000 0.970 690 R CB -0.408 29.812 30.300 -0.134 0.000 0.864 690 R HN 0.460 nan 8.270 nan 0.000 0.440 691 N N 0.967 119.602 118.700 -0.109 0.000 2.043 691 N HA -0.199 4.541 4.740 -0.000 0.000 0.193 691 N C 1.360 176.865 175.510 -0.008 0.000 1.037 691 N CA 1.581 54.605 53.050 -0.044 0.000 0.851 691 N CB -0.590 37.888 38.487 -0.014 0.000 1.027 691 N HN 0.172 nan 8.380 nan 0.000 0.422 692 D N 0.650 121.056 120.400 0.010 0.000 2.103 692 D HA -0.088 4.552 4.640 -0.000 0.000 0.190 692 D C 2.014 178.368 176.300 0.091 0.000 0.997 692 D CA 0.990 55.072 54.000 0.137 0.000 0.833 692 D CB -0.269 40.652 40.800 0.203 0.000 0.961 692 D HN 0.227 nan 8.370 nan 0.000 0.447 693 I N 0.289 120.798 120.570 -0.102 0.000 2.248 693 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 693 I C 2.371 178.390 176.117 -0.164 0.000 1.107 693 I CA 1.176 62.331 61.300 -0.241 0.000 1.373 693 I CB -0.266 37.418 38.000 -0.526 0.000 1.055 693 I HN 0.068 nan 8.210 nan 0.000 0.418 694 A N -0.411 122.355 122.820 -0.090 0.000 1.968 694 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 694 A C 2.449 179.990 177.584 -0.071 0.000 1.169 694 A CA 1.799 53.806 52.037 -0.050 0.000 0.638 694 A CB -0.411 18.575 19.000 -0.024 0.000 0.812 694 A HN 0.376 nan 8.150 nan 0.000 0.446 695 S N -0.699 114.947 115.700 -0.090 0.000 2.425 695 S HA 0.021 4.491 4.470 -0.000 0.000 0.225 695 S C 0.544 174.870 174.600 -0.457 0.000 1.024 695 S CA 0.296 58.339 58.200 -0.262 0.000 0.951 695 S CB -0.141 62.883 63.200 -0.292 0.000 0.796 695 S HN 0.743 nan 8.310 nan 0.000 0.498 696 H N 1.492 120.528 119.070 -0.056 0.000 2.348 696 H HA 0.286 4.842 4.556 -0.000 0.000 0.232 696 H C -2.912 172.355 175.328 -0.102 0.000 1.419 696 H CA -1.857 54.156 56.048 -0.057 0.000 1.416 696 H CB 0.010 29.747 29.762 -0.041 0.000 1.510 696 H HN 0.268 nan 8.280 nan 0.000 0.507 697 P HA 0.055 nan 4.420 nan 0.000 0.267 697 P C -2.324 174.942 177.300 -0.056 0.000 1.205 697 P CA -1.069 61.984 63.100 -0.078 0.000 0.765 697 P CB 0.387 32.076 31.700 -0.018 0.000 0.828 698 P HA -0.045 nan 4.420 nan 0.000 0.262 698 P C -0.187 177.131 177.300 0.031 0.000 1.182 698 P CA 0.258 63.328 63.100 -0.050 0.000 0.761 698 P CB 0.349 31.995 31.700 -0.089 0.000 0.795 699 V N 3.237 123.180 119.914 0.047 0.000 2.472 699 V HA 0.258 4.378 4.120 -0.000 0.000 0.290 699 V C 0.213 176.354 176.094 0.078 0.000 1.037 699 V CA -0.806 61.530 62.300 0.059 0.000 0.908 699 V CB 1.139 32.991 31.823 0.048 0.000 0.985 699 V HN 0.681 nan 8.190 nan 0.000 0.454 700 E N 4.722 124.969 120.200 0.079 0.000 2.289 700 E HA 0.570 4.920 4.350 -0.000 0.000 0.278 700 E C 0.075 176.714 176.600 0.065 0.000 1.032 700 E CA -0.343 56.107 56.400 0.084 0.000 0.854 700 E CB 1.343 31.093 29.700 0.083 0.000 1.046 700 E HN 0.863 nan 8.360 nan 0.000 0.409 701 G N 2.500 111.338 108.800 0.064 0.000 4.106 701 G HA2 0.149 4.109 3.960 -0.000 0.000 0.344 701 G HA3 0.149 4.109 3.960 -0.000 0.000 0.344 701 G C 0.256 175.206 174.900 0.084 0.000 1.477 701 G CA -0.679 44.471 45.100 0.083 0.000 1.068 701 G HN 0.480 nan 8.290 nan 0.000 0.488 702 S N 0.497 116.259 115.700 0.102 0.000 2.547 702 S HA 0.001 4.471 4.470 -0.000 0.000 0.235 702 S C 0.149 174.847 174.600 0.163 0.000 0.980 702 S CA 0.421 58.684 58.200 0.104 0.000 0.941 702 S CB -0.159 63.097 63.200 0.093 0.000 0.763 702 S HN 0.625 nan 8.310 nan 0.000 0.532 703 Y N 1.286 121.613 120.300 0.044 0.000 2.341 703 Y HA 0.594 5.144 4.550 -0.000 0.000 0.338 703 Y C -0.604 175.325 175.900 0.049 0.000 0.965 703 Y CA -1.560 56.570 58.100 0.051 0.000 1.108 703 Y CB 0.890 39.390 38.460 0.068 0.000 1.180 703 Y HN -0.072 nan 8.280 nan 0.000 0.458 704 A N 8.399 130.857 122.820 -0.605 0.000 2.293 704 A HA 0.623 4.943 4.320 -0.000 0.000 0.312 704 A C -2.929 174.242 177.584 -0.687 0.000 1.309 704 A CA -1.889 49.875 52.037 -0.455 0.000 0.839 704 A CB 0.111 18.975 19.000 -0.228 0.000 1.155 704 A HN 0.560 nan 8.150 nan 0.000 0.501 705 P HA 0.302 nan 4.420 nan 0.000 0.271 705 P C -0.529 176.698 177.300 -0.122 0.000 1.226 705 P CA 0.263 63.234 63.100 -0.215 0.000 0.765 705 P CB 0.481 32.216 31.700 0.058 0.000 0.835 706 R N 2.111 122.561 120.500 -0.083 0.000 2.686 706 R HA 0.395 4.735 4.340 -0.000 0.000 0.283 706 R C 0.029 176.316 176.300 -0.021 0.000 0.978 706 R CA -1.160 54.910 56.100 -0.049 0.000 0.897 706 R CB 2.333 32.597 30.300 -0.060 0.000 1.192 706 R HN 0.428 nan 8.270 nan 0.000 0.457 707 R N 0.677 121.162 120.500 -0.025 0.000 2.523 707 R HA -0.061 4.279 4.340 -0.000 0.000 0.281 707 R C 0.649 176.917 176.300 -0.052 0.000 0.969 707 R CA 2.112 58.191 56.100 -0.035 0.000 1.093 707 R CB 0.036 30.311 30.300 -0.042 0.000 0.917 707 R HN 0.935 nan 8.270 nan 0.000 0.408 708 G N 2.609 111.359 108.800 -0.084 0.000 2.217 708 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.246 708 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.246 708 G C -0.014 174.766 174.900 -0.200 0.000 0.990 708 G CA 0.324 45.342 45.100 -0.137 0.000 0.627 708 G HN 0.680 nan 8.290 nan 0.000 0.522 709 E N 0.194 120.333 120.200 -0.102 0.000 2.283 709 E HA 0.574 4.924 4.350 -0.000 0.000 0.278 709 E C -0.016 176.564 176.600 -0.033 0.000 1.027 709 E CA -0.891 55.503 56.400 -0.010 0.000 0.843 709 E CB 0.328 30.085 29.700 0.095 0.000 1.062 709 E HN 0.159 nan 8.360 nan 0.000 0.401 710 F N 2.755 122.790 119.950 0.143 0.000 2.403 710 F HA 0.274 4.801 4.527 -0.000 0.000 0.320 710 F C 0.707 176.572 175.800 0.108 0.000 1.176 710 F CA -0.067 58.002 58.000 0.115 0.000 1.206 710 F CB 0.753 39.806 39.000 0.089 0.000 1.235 710 F HN 0.629 nan 8.300 nan 0.000 0.565 711 C N 0.269 119.705 119.300 0.227 0.000 3.216 711 C HA 0.700 5.160 4.460 -0.000 0.000 0.346 711 C C -0.917 174.093 174.990 0.032 0.000 1.384 711 C CA -1.766 57.221 59.018 -0.053 0.000 1.208 711 C CB 0.294 27.880 27.740 -0.257 0.000 1.483 711 C HN 0.910 nan 8.230 nan 0.000 0.453 712 I N 0.633 121.201 120.570 -0.002 0.000 2.498 712 I HA 0.880 5.050 4.170 -0.000 0.000 0.301 712 I C -0.002 176.320 176.117 0.343 0.000 0.984 712 I CA -0.520 60.901 61.300 0.202 0.000 1.204 712 I CB 1.587 39.690 38.000 0.172 0.000 1.362 712 I HN 1.218 nan 8.210 nan 0.000 0.471 713 A N 4.642 127.717 122.820 0.425 0.000 2.422 713 A HA 0.545 4.865 4.320 -0.000 0.000 0.302 713 A C -0.879 176.801 177.584 0.160 0.000 1.041 713 A CA -0.838 51.349 52.037 0.250 0.000 0.708 713 A CB 1.611 20.599 19.000 -0.019 0.000 1.257 713 A HN 0.804 nan 8.150 nan 0.000 0.414 714 K N 2.538 122.690 120.400 -0.414 0.000 2.264 714 K HA 0.418 4.738 4.320 -0.000 0.000 0.277 714 K C -1.032 175.488 176.600 -0.133 0.000 1.067 714 K CA -0.341 55.488 56.287 -0.763 0.000 0.900 714 K CB 0.348 31.895 32.500 -1.588 0.000 1.124 714 K HN 0.571 nan 8.250 nan 0.000 0.469 715 F N 3.629 123.522 119.950 -0.095 0.000 2.352 715 F HA 0.073 4.600 4.527 -0.000 0.000 0.304 715 F C 1.321 177.035 175.800 -0.143 0.000 1.215 715 F CA -0.625 57.305 58.000 -0.116 0.000 1.121 715 F CB 0.848 39.652 39.000 -0.328 0.000 1.329 715 F HN 0.333 nan 8.300 nan 0.000 0.528 716 V N 0.016 119.301 119.914 -1.048 0.000 3.305 716 V HA -0.065 4.055 4.120 -0.000 0.000 0.269 716 V C 1.067 176.875 176.094 -0.476 0.000 1.157 716 V CA 1.547 63.412 62.300 -0.725 0.000 1.157 716 V CB -1.313 30.025 31.823 -0.809 0.000 0.772 716 V HN 0.776 nan 8.190 nan 0.000 0.498 717 D N 0.352 120.529 120.400 -0.373 0.000 2.339 717 D HA 0.213 4.853 4.640 -0.000 0.000 0.217 717 D C 1.671 177.923 176.300 -0.080 0.000 1.050 717 D CA 0.603 54.517 54.000 -0.142 0.000 0.856 717 D CB 0.118 40.920 40.800 0.003 0.000 0.922 717 D HN 0.814 nan 8.370 nan 0.000 0.518 718 G N -0.086 108.646 108.800 -0.113 0.000 2.159 718 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.256 718 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.256 718 G C 0.010 174.848 174.900 -0.103 0.000 0.977 718 G CA 0.285 45.316 45.100 -0.116 0.000 0.652 718 G HN 0.457 nan 8.290 nan 0.000 0.531 719 E N -1.185 119.003 120.200 -0.020 0.000 2.222 719 E HA 0.672 5.022 4.350 -0.000 0.000 0.267 719 E C -0.360 176.223 176.600 -0.028 0.000 0.963 719 E CA -0.736 55.648 56.400 -0.025 0.000 0.837 719 E CB 0.697 30.353 29.700 -0.074 0.000 1.183 719 E HN 0.301 nan 8.360 nan 0.000 0.403 720 W N 1.522 122.768 121.300 -0.090 0.000 2.438 720 W HA 0.495 5.155 4.660 -0.000 0.000 0.324 720 W C -0.677 175.737 176.519 -0.176 0.000 1.119 720 W CA -0.070 57.280 57.345 0.008 0.000 1.221 720 W CB 0.695 30.137 29.460 -0.031 0.000 1.253 720 W HN 0.429 nan 8.180 nan 0.000 0.555 721 Y N 0.225 120.746 120.300 0.369 0.000 2.615 721 Y HA 0.476 5.026 4.550 0.000 0.000 0.341 721 Y C 0.275 176.357 175.900 0.303 0.000 1.089 721 Y CA -1.764 56.526 58.100 0.316 0.000 1.049 721 Y CB 1.537 40.196 38.460 0.331 0.000 1.296 721 Y HN 0.115 nan 8.280 nan 0.000 0.470 722 R N 1.348 122.105 120.500 0.428 0.000 2.490 722 R HA 0.724 5.064 4.340 -0.000 0.000 0.280 722 R C -0.665 175.761 176.300 0.210 0.000 1.077 722 R CA -0.220 56.050 56.100 0.284 0.000 1.065 722 R CB 0.656 31.097 30.300 0.235 0.000 1.003 722 R HN 0.714 nan 8.270 nan 0.000 0.470 723 A N 2.370 125.269 122.820 0.132 0.000 2.583 723 A HA 0.659 4.979 4.320 -0.000 0.000 0.289 723 A C -1.221 176.418 177.584 0.090 0.000 1.151 723 A CA -0.791 51.224 52.037 -0.037 0.000 0.695 723 A CB 2.046 20.851 19.000 -0.326 0.000 1.290 723 A HN 0.659 nan 8.150 nan 0.000 0.419 724 R N 0.430 120.934 120.500 0.006 0.000 2.621 724 R HA 0.570 4.910 4.340 -0.000 0.000 0.284 724 R C -1.742 174.541 176.300 -0.030 0.000 0.998 724 R CA -0.448 55.606 56.100 -0.077 0.000 0.895 724 R CB 2.002 32.181 30.300 -0.202 0.000 1.195 724 R HN 0.575 nan 8.270 nan 0.000 0.450 725 V N 4.632 124.530 119.914 -0.027 0.000 2.555 725 V HA 0.091 4.211 4.120 -0.000 0.000 0.286 725 V C 0.763 176.855 176.094 -0.003 0.000 1.044 725 V CA 0.348 62.664 62.300 0.026 0.000 1.026 725 V CB 1.252 33.121 31.823 0.077 0.000 0.981 725 V HN 0.842 nan 8.190 nan 0.000 0.480 726 E N 3.039 123.258 120.200 0.033 0.000 3.700 726 E HA 0.274 4.624 4.350 -0.000 0.000 0.357 726 E C 0.129 176.724 176.600 -0.007 0.000 0.577 726 E CA -0.892 55.510 56.400 0.002 0.000 1.888 726 E CB 0.378 30.091 29.700 0.021 0.000 2.230 726 E HN 0.486 nan 8.360 nan 0.000 0.479 727 K N 1.901 122.270 120.400 -0.052 0.000 2.412 727 K HA 0.111 4.431 4.320 -0.000 0.000 0.281 727 K C -1.032 175.575 176.600 0.012 0.000 1.027 727 K CA -0.055 56.151 56.287 -0.135 0.000 0.989 727 K CB 0.524 32.735 32.500 -0.482 0.000 0.935 727 K HN 0.036 nan 8.250 nan 0.000 0.475 728 V N 5.548 125.468 119.914 0.010 0.000 2.318 728 V HA 0.074 4.194 4.120 -0.000 0.000 0.271 728 V C 0.794 176.915 176.094 0.045 0.000 1.030 728 V CA -0.247 62.087 62.300 0.057 0.000 0.844 728 V CB 1.045 32.888 31.823 0.033 0.000 1.015 728 V HN 0.917 nan 8.190 nan 0.000 0.460 729 E N 2.636 122.894 120.200 0.097 0.000 2.060 729 E HA 0.046 4.396 4.350 -0.000 0.000 0.189 729 E C 0.771 177.402 176.600 0.053 0.000 0.974 729 E CA 1.100 57.544 56.400 0.074 0.000 0.808 729 E CB 0.460 30.238 29.700 0.131 0.000 0.768 729 E HN 0.801 nan 8.360 nan 0.000 0.453 730 S N -1.692 114.045 115.700 0.061 0.000 2.636 730 S HA 0.189 4.659 4.470 -0.000 0.000 0.266 730 S C -2.663 171.967 174.600 0.050 0.000 1.147 730 S CA -1.125 57.101 58.200 0.044 0.000 0.815 730 S CB 1.262 64.486 63.200 0.039 0.000 1.119 730 S HN -0.272 nan 8.310 nan 0.000 0.470 731 P HA 0.132 nan 4.420 nan 0.000 0.225 731 P C 1.139 178.471 177.300 0.053 0.000 1.148 731 P CA 1.563 64.693 63.100 0.050 0.000 0.779 731 P CB -0.159 31.567 31.700 0.042 0.000 0.780 732 A N -1.162 121.684 122.820 0.044 0.000 2.178 732 A HA 0.065 4.385 4.320 -0.000 0.000 0.211 732 A C 0.934 178.537 177.584 0.032 0.000 1.157 732 A CA 0.696 52.754 52.037 0.036 0.000 0.780 732 A CB -0.214 18.802 19.000 0.027 0.000 0.828 732 A HN 0.086 nan 8.150 nan 0.000 0.476 733 K N 0.477 120.904 120.400 0.046 0.000 2.756 733 K HA 0.482 4.802 4.320 -0.000 0.000 0.218 733 K C -1.656 175.002 176.600 0.098 0.000 1.057 733 K CA 0.016 56.330 56.287 0.044 0.000 1.056 733 K CB 1.164 33.700 32.500 0.060 0.000 1.235 733 K HN 0.243 nan 8.250 nan 0.000 0.547 734 I N 2.222 122.838 120.570 0.076 0.000 2.362 734 I HA 0.223 4.393 4.170 -0.000 0.000 0.289 734 I C -0.305 175.874 176.117 0.103 0.000 0.994 734 I CA -0.989 60.390 61.300 0.132 0.000 1.158 734 I CB 0.968 39.037 38.000 0.115 0.000 1.315 734 I HN 0.359 nan 8.210 nan 0.000 0.451 735 H N 5.068 124.156 119.070 0.029 0.000 2.742 735 H HA 0.434 4.990 4.556 -0.000 0.000 0.302 735 H C -0.183 175.156 175.328 0.019 0.000 1.069 735 H CA -0.327 55.738 56.048 0.028 0.000 1.446 735 H CB 0.982 30.758 29.762 0.023 0.000 1.462 735 H HN 0.376 nan 8.280 nan 0.000 0.499 736 V N 1.349 121.306 119.914 0.071 0.000 3.046 736 V HA 0.603 4.723 4.120 -0.000 0.000 0.316 736 V C -0.979 175.126 176.094 0.018 0.000 1.104 736 V CA -1.154 61.143 62.300 -0.006 0.000 1.006 736 V CB 2.219 33.946 31.823 -0.161 0.000 1.058 736 V HN 0.537 nan 8.190 nan 0.000 0.440 737 F N 2.935 122.775 119.950 -0.183 0.000 2.477 737 F HA 0.691 5.218 4.527 0.000 0.000 0.335 737 F C -1.114 174.569 175.800 -0.195 0.000 1.130 737 F CA -1.318 56.598 58.000 -0.140 0.000 0.948 737 F CB 1.497 40.445 39.000 -0.086 0.000 1.154 737 F HN 0.590 nan 8.300 nan 0.000 0.439 738 Y N 7.785 127.684 120.300 -0.667 0.000 2.585 738 Y HA 0.174 4.724 4.550 -0.000 0.000 0.354 738 Y C 1.685 177.067 175.900 -0.863 0.000 1.024 738 Y CA -0.129 57.641 58.100 -0.550 0.000 1.321 738 Y CB 0.463 38.644 38.460 -0.465 0.000 1.151 738 Y HN 0.678 nan 8.280 nan 0.000 0.525 739 I N -1.663 118.647 120.570 -0.434 0.000 2.614 739 I HA -0.160 4.010 4.170 -0.000 0.000 0.258 739 I C 0.770 176.749 176.117 -0.230 0.000 1.189 739 I CA 1.416 62.522 61.300 -0.324 0.000 1.462 739 I CB 0.103 38.167 38.000 0.107 0.000 1.092 739 I HN 0.391 nan 8.210 nan 0.000 0.442 740 D N -0.329 119.964 120.400 -0.178 0.000 2.360 740 D HA 0.036 4.676 4.640 -0.000 0.000 0.210 740 D C 1.079 177.065 176.300 -0.523 0.000 1.047 740 D CA 0.874 54.633 54.000 -0.401 0.000 0.854 740 D CB 0.411 40.920 40.800 -0.485 0.000 0.936 740 D HN 0.522 nan 8.370 nan 0.000 0.514 741 Y N -0.798 119.413 120.300 -0.149 0.000 2.572 741 Y HA 0.276 4.826 4.550 -0.000 0.000 0.274 741 Y C 1.941 177.669 175.900 -0.287 0.000 1.135 741 Y CA 0.371 58.392 58.100 -0.131 0.000 1.230 741 Y CB 1.053 39.398 38.460 -0.191 0.000 1.293 741 Y HN 0.018 nan 8.280 nan 0.000 0.501 742 G N 0.653 109.164 108.800 -0.481 0.000 2.213 742 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.226 742 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.226 742 G C 0.031 174.605 174.900 -0.542 0.000 0.992 742 G CA 0.064 44.583 45.100 -0.967 0.000 0.632 742 G HN 0.372 nan 8.290 nan 0.000 0.511 743 N N 0.496 119.031 118.700 -0.276 0.000 2.424 743 N HA 0.558 5.298 4.740 -0.000 0.000 0.257 743 N C 0.098 175.658 175.510 0.082 0.000 1.250 743 N CA 0.025 53.027 53.050 -0.080 0.000 0.946 743 N CB 0.848 39.243 38.487 -0.153 0.000 1.175 743 N HN 0.553 nan 8.380 nan 0.000 0.477 744 R N -0.964 119.637 120.500 0.169 0.000 2.854 744 R HA 0.490 4.830 4.340 -0.000 0.000 0.271 744 R C -0.792 175.631 176.300 0.206 0.000 0.994 744 R CA -0.792 55.439 56.100 0.218 0.000 0.945 744 R CB 1.869 32.298 30.300 0.216 0.000 1.194 744 R HN 0.793 nan 8.270 nan 0.000 0.476 745 E N 0.774 121.074 120.200 0.167 0.000 2.375 745 E HA 0.267 4.617 4.350 -0.000 0.000 0.280 745 E C -1.735 174.858 176.600 -0.011 0.000 0.972 745 E CA -0.672 55.810 56.400 0.136 0.000 0.782 745 E CB 2.252 32.151 29.700 0.331 0.000 1.229 745 E HN 0.227 nan 8.360 nan 0.000 0.439 746 V N 4.385 124.238 119.914 -0.101 0.000 2.350 746 V HA 0.456 4.576 4.120 -0.000 0.000 0.276 746 V C -0.689 175.353 176.094 -0.086 0.000 1.028 746 V CA -0.483 61.684 62.300 -0.222 0.000 0.860 746 V CB 0.369 31.962 31.823 -0.383 0.000 0.990 746 V HN 0.451 nan 8.190 nan 0.000 0.453 747 L N 5.179 126.375 121.223 -0.044 0.000 2.359 747 L HA 0.839 5.179 4.340 -0.000 0.000 0.256 747 L C -2.766 174.113 176.870 0.016 0.000 1.026 747 L CA -2.446 52.391 54.840 -0.006 0.000 0.828 747 L CB 1.270 43.338 42.059 0.015 0.000 1.406 747 L HN 0.261 nan 8.230 nan 0.000 0.413 748 P HA 0.160 nan 4.420 nan 0.000 0.274 748 P C 0.377 177.722 177.300 0.075 0.000 1.237 748 P CA -0.291 62.835 63.100 0.043 0.000 0.793 748 P CB 1.041 32.760 31.700 0.033 0.000 0.977 749 S N 0.051 115.809 115.700 0.097 0.000 2.442 749 S HA -0.147 4.323 4.470 -0.000 0.000 0.236 749 S C 1.554 176.250 174.600 0.159 0.000 1.007 749 S CA 1.703 59.991 58.200 0.146 0.000 0.965 749 S CB -1.875 61.409 63.200 0.140 0.000 0.773 749 S HN 0.653 nan 8.310 nan 0.000 0.504 750 T N -0.394 114.233 114.554 0.121 0.000 3.072 750 T HA 0.112 4.462 4.350 -0.000 0.000 0.266 750 T C 1.424 176.215 174.700 0.151 0.000 1.127 750 T CA 0.301 62.479 62.100 0.131 0.000 1.107 750 T CB -0.364 68.559 68.868 0.091 0.000 0.910 750 T HN 0.462 nan 8.240 nan 0.000 0.513 751 R N 0.266 120.831 120.500 0.109 0.000 2.468 751 R HA 0.457 4.797 4.340 -0.000 0.000 0.280 751 R C -0.185 176.183 176.300 0.114 0.000 0.963 751 R CA -0.137 55.979 56.100 0.027 0.000 1.083 751 R CB 0.216 30.471 30.300 -0.074 0.000 1.200 751 R HN 0.389 nan 8.270 nan 0.000 0.541 752 L N -1.014 120.362 121.223 0.255 0.000 2.303 752 L HA 0.753 5.093 4.340 -0.000 0.000 0.266 752 L C 0.353 177.359 176.870 0.227 0.000 1.011 752 L CA -1.048 53.942 54.840 0.251 0.000 0.818 752 L CB 2.040 44.186 42.059 0.144 0.000 1.326 752 L HN 0.009 nan 8.230 nan 0.000 0.435 753 G N -0.709 108.055 108.800 -0.061 0.000 2.649 753 G HA2 0.454 4.414 3.960 -0.000 0.000 0.290 753 G HA3 0.454 4.414 3.960 -0.000 0.000 0.290 753 G C -1.366 173.237 174.900 -0.496 0.000 1.426 753 G CA -0.452 44.521 45.100 -0.211 0.000 0.794 753 G HN 0.337 nan 8.290 nan 0.000 0.483 754 T N 0.811 115.228 114.554 -0.229 0.000 2.870 754 T HA 0.275 4.625 4.350 -0.000 0.000 0.300 754 T C 0.116 174.777 174.700 -0.065 0.000 0.989 754 T CA 0.127 62.173 62.100 -0.089 0.000 1.139 754 T CB 1.025 69.941 68.868 0.080 0.000 0.920 754 T HN 0.466 nan 8.240 nan 0.000 0.537 755 L N 5.134 126.359 121.223 0.003 0.000 2.295 755 L HA 0.349 4.689 4.340 -0.000 0.000 0.288 755 L C 0.618 177.535 176.870 0.079 0.000 1.079 755 L CA -0.137 54.744 54.840 0.069 0.000 0.830 755 L CB 0.001 42.127 42.059 0.112 0.000 1.200 755 L HN 0.700 nan 8.230 nan 0.000 0.438 756 S N 5.014 120.774 115.700 0.100 0.000 2.576 756 S HA 0.394 4.864 4.470 -0.000 0.000 0.276 756 S C -1.639 172.929 174.600 -0.053 0.000 1.339 756 S CA -0.827 57.388 58.200 0.025 0.000 1.039 756 S CB 0.826 64.034 63.200 0.012 0.000 0.902 756 S HN 0.628 nan 8.310 nan 0.000 0.516 757 P HA -0.042 nan 4.420 nan 0.000 0.220 757 P C 1.335 178.495 177.300 -0.233 0.000 1.144 757 P CA 1.535 64.555 63.100 -0.132 0.000 0.800 757 P CB -0.181 31.453 31.700 -0.110 0.000 0.772 758 A N -1.661 120.897 122.820 -0.436 0.000 2.067 758 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 758 A C 1.016 178.162 177.584 -0.730 0.000 1.158 758 A CA 1.169 52.792 52.037 -0.690 0.000 0.661 758 A CB -1.197 17.178 19.000 -1.041 0.000 0.801 758 A HN 0.173 nan 8.150 nan 0.000 0.452 759 F N -0.057 119.867 119.950 -0.043 0.000 2.764 759 F HA 0.237 4.763 4.527 -0.000 0.000 0.310 759 F C 1.179 176.946 175.800 -0.055 0.000 1.124 759 F CA -0.449 57.534 58.000 -0.030 0.000 1.252 759 F CB -0.389 38.603 39.000 -0.013 0.000 1.010 759 F HN 0.133 nan 8.300 nan 0.000 0.518 760 S N -1.156 114.538 115.700 -0.011 0.000 2.634 760 S HA 0.119 4.589 4.470 -0.000 0.000 0.261 760 S C 1.418 175.932 174.600 -0.144 0.000 1.271 760 S CA -0.085 58.051 58.200 -0.107 0.000 0.985 760 S CB 1.056 64.173 63.200 -0.140 0.000 0.968 760 S HN 0.131 nan 8.310 nan 0.000 0.568 761 T N 0.970 115.349 114.554 -0.293 0.000 3.007 761 T HA 0.007 4.357 4.350 -0.000 0.000 0.270 761 T C 1.868 176.480 174.700 -0.146 0.000 1.107 761 T CA 1.038 62.985 62.100 -0.254 0.000 1.118 761 T CB -0.307 68.310 68.868 -0.418 0.000 0.889 761 T HN 0.542 nan 8.240 nan 0.000 0.506 762 R N 0.145 120.566 120.500 -0.131 0.000 2.090 762 R HA 0.015 4.355 4.340 -0.000 0.000 0.228 762 R C 2.376 178.639 176.300 -0.061 0.000 1.110 762 R CA 0.798 56.849 56.100 -0.081 0.000 0.973 762 R CB -0.332 29.924 30.300 -0.073 0.000 0.869 762 R HN 0.263 nan 8.270 nan 0.000 0.440 763 V N 0.863 120.740 119.914 -0.063 0.000 2.307 763 V HA -0.099 4.021 4.120 -0.000 0.000 0.245 763 V C 0.696 176.780 176.094 -0.018 0.000 1.045 763 V CA 1.158 63.435 62.300 -0.038 0.000 1.024 763 V CB -0.191 31.611 31.823 -0.035 0.000 0.651 763 V HN 0.152 nan 8.190 nan 0.000 0.449 764 L N 0.416 121.626 121.223 -0.022 0.000 2.516 764 L HA 0.573 4.913 4.340 -0.000 0.000 0.267 764 L C -2.940 173.892 176.870 -0.063 0.000 0.957 764 L CA -1.752 53.073 54.840 -0.024 0.000 0.860 764 L CB 2.019 44.087 42.059 0.015 0.000 1.265 764 L HN -0.081 nan 8.230 nan 0.000 0.403 765 P HA 0.211 nan 4.420 nan 0.000 0.269 765 P C -0.804 176.434 177.300 -0.103 0.000 1.215 765 P CA -0.196 62.861 63.100 -0.072 0.000 0.780 765 P CB 0.523 32.195 31.700 -0.047 0.000 0.898 766 A N 2.728 125.510 122.820 -0.063 0.000 2.584 766 A HA -0.084 4.236 4.320 -0.000 0.000 0.239 766 A C 1.166 178.668 177.584 -0.138 0.000 1.043 766 A CA 0.467 52.465 52.037 -0.065 0.000 0.756 766 A CB -0.256 18.791 19.000 0.077 0.000 0.963 766 A HN 0.502 nan 8.150 nan 0.000 0.511 767 Q N 0.658 120.281 119.800 -0.296 0.000 2.408 767 Q HA 0.157 4.497 4.340 -0.000 0.000 0.205 767 Q C 0.746 176.633 176.000 -0.189 0.000 0.919 767 Q CA 0.986 56.577 55.803 -0.353 0.000 0.932 767 Q CB 0.103 28.359 28.738 -0.804 0.000 1.058 767 Q HN 0.848 nan 8.270 nan 0.000 0.517 768 A N 1.001 123.752 122.820 -0.114 0.000 2.301 768 A HA 0.554 4.874 4.320 -0.000 0.000 0.312 768 A C -0.304 177.371 177.584 0.150 0.000 1.182 768 A CA -0.128 51.940 52.037 0.051 0.000 0.826 768 A CB 0.752 19.781 19.000 0.048 0.000 1.134 768 A HN -0.008 nan 8.150 nan 0.000 0.501 769 T N 1.889 116.518 114.554 0.126 0.000 2.841 769 T HA 0.369 4.719 4.350 -0.000 0.000 0.283 769 T C -0.381 174.134 174.700 -0.308 0.000 1.000 769 T CA -0.444 61.604 62.100 -0.086 0.000 0.977 769 T CB 1.374 70.120 68.868 -0.204 0.000 0.979 769 T HN 0.735 nan 8.240 nan 0.000 0.446 770 E N 2.052 121.915 120.200 -0.563 0.000 2.259 770 E HA 0.399 4.748 4.350 -0.000 0.000 0.281 770 E C -1.295 174.642 176.600 -1.105 0.000 1.027 770 E CA -0.333 55.493 56.400 -0.958 0.000 0.838 770 E CB 0.591 29.786 29.700 -0.842 0.000 1.066 770 E HN 0.543 nan 8.360 nan 0.000 0.401 771 Y N 0.575 120.322 120.300 -0.922 0.000 2.638 771 Y HA 0.632 5.182 4.550 -0.000 0.000 0.339 771 Y C -0.094 174.904 175.900 -1.503 0.000 1.084 771 Y CA -0.780 56.686 58.100 -1.056 0.000 1.068 771 Y CB 1.991 39.873 38.460 -0.963 0.000 1.294 771 Y HN 0.578 nan 8.280 nan 0.000 0.480 772 A N 0.468 122.653 122.820 -1.059 0.000 2.423 772 A HA 0.787 5.107 4.320 -0.000 0.000 0.304 772 A C -1.785 175.341 177.584 -0.765 0.000 1.104 772 A CA -0.695 50.684 52.037 -1.096 0.000 0.757 772 A CB 0.578 18.824 19.000 -1.256 0.000 1.313 772 A HN 0.504 nan 8.150 nan 0.000 0.423 773 F N 1.287 121.063 119.950 -0.291 0.000 2.467 773 F HA 0.455 4.982 4.527 -0.000 0.000 0.362 773 F C 1.224 176.803 175.800 -0.368 0.000 1.090 773 F CA 0.548 58.453 58.000 -0.159 0.000 1.202 773 F CB 0.866 39.874 39.000 0.013 0.000 1.113 773 F HN 0.669 nan 8.300 nan 0.000 0.541 774 A N 3.363 126.031 122.820 -0.252 0.000 2.407 774 A HA 0.481 4.801 4.320 -0.000 0.000 0.248 774 A C -0.046 177.244 177.584 -0.490 0.000 1.082 774 A CA -0.281 51.370 52.037 -0.644 0.000 0.785 774 A CB -0.351 17.761 19.000 -1.480 0.000 1.020 774 A HN 0.846 nan 8.150 nan 0.000 0.489 775 F N -2.230 117.705 119.950 -0.026 0.000 2.699 775 F HA -0.204 4.323 4.527 0.000 0.000 0.343 775 F C 0.270 176.075 175.800 0.007 0.000 0.633 775 F CA 0.798 58.685 58.000 -0.189 0.000 1.365 775 F CB -2.697 35.860 39.000 -0.738 0.000 1.795 775 F HN 0.779 nan 8.300 nan 0.000 0.304 776 I N -1.963 118.738 120.570 0.219 0.000 2.934 776 I HA 0.672 4.842 4.170 -0.000 0.000 0.306 776 I C -0.286 175.933 176.117 0.169 0.000 1.110 776 I CA -1.070 60.360 61.300 0.216 0.000 1.019 776 I CB 2.072 40.185 38.000 0.189 0.000 1.227 776 I HN -0.025 nan 8.210 nan 0.000 0.434 777 Q N 3.154 123.043 119.800 0.149 0.000 2.278 777 Q HA 0.479 4.819 4.340 -0.000 0.000 0.257 777 Q C -0.903 175.158 176.000 0.101 0.000 0.928 777 Q CA -0.985 54.893 55.803 0.124 0.000 0.932 777 Q CB 2.632 31.436 28.738 0.112 0.000 1.221 777 Q HN 0.554 nan 8.270 nan 0.000 0.434 778 V N 4.924 124.902 119.914 0.106 0.000 2.479 778 V HA 0.094 4.214 4.120 -0.000 0.000 0.281 778 V C -1.957 174.170 176.094 0.055 0.000 1.031 778 V CA -1.301 61.054 62.300 0.091 0.000 1.038 778 V CB 0.138 32.027 31.823 0.111 0.000 0.981 778 V HN 0.654 nan 8.190 nan 0.000 0.478 779 P HA 0.070 nan 4.420 nan 0.000 0.265 779 P C 0.563 177.869 177.300 0.010 0.000 1.193 779 P CA -0.020 63.081 63.100 0.002 0.000 0.765 779 P CB 0.488 32.173 31.700 -0.026 0.000 0.823 780 Q N 0.630 120.435 119.800 0.007 0.000 2.212 780 Q HA -0.020 4.320 4.340 -0.000 0.000 0.199 780 Q C -0.106 175.896 176.000 0.004 0.000 0.950 780 Q CA 1.054 56.863 55.803 0.011 0.000 0.863 780 Q CB -0.165 28.582 28.738 0.015 0.000 0.944 780 Q HN 0.559 nan 8.270 nan 0.000 0.465 781 D N 1.982 122.380 120.400 -0.004 0.000 2.417 781 D HA -0.015 4.625 4.640 -0.000 0.000 0.250 781 D C 0.548 176.846 176.300 -0.003 0.000 1.166 781 D CA 0.101 54.098 54.000 -0.005 0.000 0.881 781 D CB 0.781 41.574 40.800 -0.011 0.000 1.164 781 D HN -0.055 nan 8.370 nan 0.000 0.467 782 D N 1.602 122.003 120.400 0.001 0.000 2.149 782 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 782 D C 1.439 177.741 176.300 0.003 0.000 0.990 782 D CA 1.156 55.158 54.000 0.004 0.000 0.839 782 D CB 0.025 40.828 40.800 0.006 0.000 0.948 782 D HN 0.560 nan 8.370 nan 0.000 0.460 783 D N 0.969 121.369 120.400 0.000 0.000 2.097 783 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 783 D C 1.985 178.279 176.300 -0.010 0.000 0.984 783 D CA 1.547 55.546 54.000 -0.001 0.000 0.826 783 D CB -0.845 39.956 40.800 0.002 0.000 0.973 783 D HN 0.162 nan 8.370 nan 0.000 0.460 784 A N 0.609 123.416 122.820 -0.021 0.000 1.908 784 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 784 A C 2.356 179.924 177.584 -0.028 0.000 1.181 784 A CA 2.129 54.141 52.037 -0.041 0.000 0.627 784 A CB -0.839 18.123 19.000 -0.064 0.000 0.818 784 A HN 0.250 nan 8.150 nan 0.000 0.445 785 R N -1.040 119.454 120.500 -0.010 0.000 2.075 785 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 785 R C 2.192 178.502 176.300 0.017 0.000 1.126 785 R CA 1.911 58.016 56.100 0.008 0.000 0.963 785 R CB -0.592 29.718 30.300 0.016 0.000 0.858 785 R HN 0.490 nan 8.270 nan 0.000 0.435 786 T N 1.150 115.712 114.554 0.013 0.000 2.720 786 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 786 T C 1.073 175.781 174.700 0.013 0.000 1.037 786 T CA 1.716 63.826 62.100 0.018 0.000 1.144 786 T CB -0.371 68.505 68.868 0.013 0.000 0.864 786 T HN 0.331 nan 8.240 nan 0.000 0.444 787 D N 1.089 121.489 120.400 -0.000 0.000 2.117 787 D HA -0.016 4.624 4.640 -0.000 0.000 0.197 787 D C 2.323 178.620 176.300 -0.005 0.000 0.987 787 D CA 1.249 55.244 54.000 -0.008 0.000 0.829 787 D CB -0.470 40.314 40.800 -0.026 0.000 0.961 787 D HN 0.423 nan 8.370 nan 0.000 0.460 788 A N 0.455 123.272 122.820 -0.005 0.000 1.873 788 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 788 A C 2.538 180.142 177.584 0.032 0.000 1.186 788 A CA 1.194 53.230 52.037 -0.000 0.000 0.616 788 A CB -0.821 18.178 19.000 -0.001 0.000 0.823 788 A HN 0.128 nan 8.150 nan 0.000 0.442 789 V N 0.906 120.853 119.914 0.056 0.000 2.282 789 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 789 V C 2.212 178.344 176.094 0.063 0.000 1.057 789 V CA 2.476 64.825 62.300 0.082 0.000 1.032 789 V CB -0.913 30.959 31.823 0.082 0.000 0.645 789 V HN 0.508 nan 8.190 nan 0.000 0.447 790 D N -0.440 119.985 120.400 0.041 0.000 2.123 790 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 790 D C 2.413 178.732 176.300 0.032 0.000 0.992 790 D CA 1.741 55.761 54.000 0.033 0.000 0.833 790 D CB -0.366 40.446 40.800 0.020 0.000 0.954 790 D HN 0.431 nan 8.370 nan 0.000 0.455 791 S N -0.300 115.415 115.700 0.026 0.000 2.368 791 S HA -0.123 4.347 4.470 -0.000 0.000 0.225 791 S C 2.094 176.723 174.600 0.048 0.000 1.030 791 S CA 1.087 59.303 58.200 0.027 0.000 0.999 791 S CB -0.227 62.979 63.200 0.010 0.000 0.844 791 S HN 0.058 nan 8.310 nan 0.000 0.459 792 V N 1.345 121.290 119.914 0.052 0.000 2.358 792 V HA -0.083 4.037 4.120 -0.000 0.000 0.246 792 V C 2.509 178.640 176.094 0.062 0.000 1.047 792 V CA 1.591 63.932 62.300 0.068 0.000 1.035 792 V CB -0.745 31.150 31.823 0.119 0.000 0.658 792 V HN 0.408 nan 8.190 nan 0.000 0.452 793 V N 0.196 120.146 119.914 0.060 0.000 2.287 793 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 793 V C 2.632 178.751 176.094 0.042 0.000 1.053 793 V CA 2.568 64.897 62.300 0.049 0.000 1.027 793 V CB -0.755 31.097 31.823 0.049 0.000 0.646 793 V HN 0.513 nan 8.190 nan 0.000 0.447 794 R N -0.206 120.320 120.500 0.043 0.000 2.081 794 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 794 R C 1.882 178.214 176.300 0.054 0.000 1.131 794 R CA 2.139 58.262 56.100 0.039 0.000 0.960 794 R CB -0.232 30.085 30.300 0.029 0.000 0.856 794 R HN 0.527 nan 8.270 nan 0.000 0.436 795 D N -0.338 120.116 120.400 0.089 0.000 2.240 795 D HA -0.019 4.621 4.640 -0.000 0.000 0.206 795 D C 1.688 178.106 176.300 0.197 0.000 0.963 795 D CA 1.312 55.410 54.000 0.163 0.000 0.863 795 D CB 0.322 41.299 40.800 0.295 0.000 0.973 795 D HN 0.549 nan 8.370 nan 0.000 0.501 796 I N -2.634 117.999 120.570 0.104 0.000 4.592 796 I HA 0.211 4.381 4.170 -0.000 0.000 0.329 796 I C 0.537 176.624 176.117 -0.049 0.000 1.309 796 I CA -0.376 60.943 61.300 0.032 0.000 1.243 796 I CB 0.347 38.306 38.000 -0.070 0.000 1.241 796 I HN -0.311 nan 8.210 nan 0.000 0.434 797 Q N 2.935 122.716 119.800 -0.032 0.000 2.300 797 Q HA 0.057 4.397 4.340 -0.000 0.000 0.280 797 Q C -0.245 175.692 176.000 -0.104 0.000 1.033 797 Q CA 0.775 56.539 55.803 -0.065 0.000 0.903 797 Q CB 0.155 28.888 28.738 -0.008 0.000 1.195 797 Q HN 0.558 nan 8.270 nan 0.000 0.386 798 N N 1.288 119.833 118.700 -0.258 0.000 2.740 798 N HA -0.216 4.524 4.740 -0.000 0.000 0.248 798 N C -1.305 174.076 175.510 -0.214 0.000 1.062 798 N CA 0.980 53.824 53.050 -0.345 0.000 0.704 798 N CB -1.047 37.455 38.487 0.024 0.000 0.968 798 N HN 0.752 nan 8.380 nan 0.000 0.547 799 T N -3.998 110.351 114.554 -0.341 0.000 2.883 799 T HA 0.430 4.780 4.350 -0.000 0.000 0.296 799 T C -0.599 174.125 174.700 0.040 0.000 1.117 799 T CA -0.948 61.158 62.100 0.010 0.000 1.006 799 T CB 2.319 71.223 68.868 0.060 0.000 1.191 799 T HN 0.147 nan 8.240 nan 0.000 0.508 800 Q N -0.007 119.940 119.800 0.246 0.000 2.261 800 Q HA 0.571 4.911 4.340 -0.000 0.000 0.252 800 Q C -1.172 174.900 176.000 0.121 0.000 0.915 800 Q CA -0.590 55.350 55.803 0.229 0.000 0.915 800 Q CB 0.599 29.484 28.738 0.245 0.000 1.204 800 Q HN 0.840 nan 8.270 nan 0.000 0.421 801 C N 2.659 122.010 119.300 0.085 0.000 3.213 801 C HA 0.611 5.071 4.460 -0.000 0.000 0.319 801 C C -0.904 174.125 174.990 0.065 0.000 1.386 801 C CA -0.843 58.200 59.018 0.042 0.000 1.494 801 C CB 1.457 29.167 27.740 -0.050 0.000 1.905 801 C HN 0.795 nan 8.230 nan 0.000 0.456 802 L N 1.871 123.137 121.223 0.071 0.000 2.317 802 L HA 0.703 5.043 4.340 -0.000 0.000 0.281 802 L C -0.596 176.355 176.870 0.135 0.000 1.024 802 L CA -0.355 54.566 54.840 0.135 0.000 0.810 802 L CB 1.255 43.425 42.059 0.185 0.000 1.240 802 L HN 0.490 nan 8.230 nan 0.000 0.427 803 L N 3.204 124.477 121.223 0.083 0.000 2.365 803 L HA 0.562 4.902 4.340 -0.000 0.000 0.273 803 L C -1.039 175.728 176.870 -0.171 0.000 1.000 803 L CA -0.359 54.447 54.840 -0.056 0.000 0.819 803 L CB 1.958 43.932 42.059 -0.142 0.000 1.284 803 L HN 0.579 nan 8.230 nan 0.000 0.418 804 N N 3.226 121.757 118.700 -0.282 0.000 2.448 804 N HA 0.365 5.105 4.740 -0.000 0.000 0.279 804 N C -1.411 173.919 175.510 -0.301 0.000 1.025 804 N CA -0.428 52.362 53.050 -0.433 0.000 0.898 804 N CB 1.990 40.026 38.487 -0.752 0.000 1.303 804 N HN 0.307 nan 8.380 nan 0.000 0.495 805 V N 3.914 123.672 119.914 -0.259 0.000 2.479 805 V HA 0.098 4.218 4.120 -0.000 0.000 0.281 805 V C 1.173 177.198 176.094 -0.114 0.000 1.031 805 V CA 0.116 62.289 62.300 -0.212 0.000 1.038 805 V CB 0.945 32.681 31.823 -0.145 0.000 0.981 805 V HN 0.715 nan 8.190 nan 0.000 0.478 806 E N 3.622 123.737 120.200 -0.141 0.000 2.127 806 E HA 0.105 4.455 4.350 -0.000 0.000 0.191 806 E C 0.238 176.968 176.600 0.217 0.000 0.964 806 E CA 0.841 57.249 56.400 0.013 0.000 0.832 806 E CB 0.327 29.880 29.700 -0.245 0.000 0.790 806 E HN 1.059 nan 8.360 nan 0.000 0.465 807 H N -2.859 116.232 119.070 0.034 0.000 2.969 807 H HA 0.403 4.959 4.556 0.000 0.000 0.304 807 H C -0.879 174.444 175.328 -0.010 0.000 1.400 807 H CA -0.774 55.314 56.048 0.066 0.000 1.182 807 H CB 0.013 29.866 29.762 0.151 0.000 1.865 807 H HN -0.176 nan 8.280 nan 0.000 0.512 808 L N 1.211 122.530 121.223 0.159 0.000 2.464 808 L HA 0.465 4.805 4.340 -0.000 0.000 0.264 808 L C 0.527 177.470 176.870 0.123 0.000 1.199 808 L CA 0.133 55.022 54.840 0.080 0.000 0.818 808 L CB 1.189 43.282 42.059 0.056 0.000 1.102 808 L HN 0.803 nan 8.230 nan 0.000 0.473 809 S N -0.337 115.365 115.700 0.004 0.000 2.656 809 S HA 0.572 5.042 4.470 -0.000 0.000 0.273 809 S C 0.530 175.117 174.600 -0.022 0.000 1.168 809 S CA 0.071 58.244 58.200 -0.045 0.000 0.817 809 S CB 1.491 64.564 63.200 -0.212 0.000 1.146 809 S HN 0.646 nan 8.310 nan 0.000 0.475 810 A N 1.289 124.099 122.820 -0.016 0.000 1.940 810 A HA 0.197 4.517 4.320 -0.000 0.000 0.219 810 A C 1.445 179.027 177.584 -0.003 0.000 1.176 810 A CA 2.244 54.278 52.037 -0.005 0.000 0.631 810 A CB -1.487 17.515 19.000 0.003 0.000 0.814 810 A HN 1.042 nan 8.150 nan 0.000 0.446 811 G N -1.526 107.280 108.800 0.011 0.000 3.329 811 G HA2 0.317 4.277 3.960 -0.000 0.000 0.180 811 G HA3 0.317 4.277 3.960 -0.000 0.000 0.180 811 G C 0.646 175.520 174.900 -0.042 0.000 1.640 811 G CA 0.319 45.419 45.100 0.001 0.000 1.018 811 G HN 1.004 nan 8.290 nan 0.000 0.581 812 C N -0.175 119.069 119.300 -0.093 0.000 2.580 812 C HA 0.631 5.091 4.460 -0.000 0.000 0.371 812 C C -2.293 172.639 174.990 -0.098 0.000 1.308 812 C CA -2.064 56.846 59.018 -0.180 0.000 2.428 812 C CB 1.030 28.553 27.740 -0.362 0.000 2.529 812 C HN 0.371 nan 8.230 nan 0.000 0.657 813 P HA 0.175 nan 4.420 nan 0.000 0.269 813 P C -0.471 176.818 177.300 -0.019 0.000 1.215 813 P CA 0.397 63.494 63.100 -0.006 0.000 0.780 813 P CB 0.179 31.925 31.700 0.077 0.000 0.898 814 H N -0.409 118.379 119.070 -0.470 0.000 2.473 814 H HA 0.455 5.011 4.556 0.000 0.000 0.327 814 H C 0.064 175.054 175.328 -0.562 0.000 1.105 814 H CA -0.970 54.718 56.048 -0.602 0.000 1.280 814 H CB 1.402 30.625 29.762 -0.898 0.000 1.450 814 H HN 0.228 nan 8.280 nan 0.000 0.492 815 V N 0.317 120.005 119.914 -0.378 0.000 3.130 815 V HA 0.581 4.701 4.120 -0.000 0.000 0.310 815 V C -0.039 175.943 176.094 -0.187 0.000 1.158 815 V CA -0.926 61.177 62.300 -0.327 0.000 1.029 815 V CB 1.926 33.489 31.823 -0.433 0.000 1.057 815 V HN 0.859 nan 8.190 nan 0.000 0.436 816 T N 0.923 115.415 114.554 -0.103 0.000 2.895 816 T HA 0.803 5.153 4.350 -0.000 0.000 0.283 816 T C -0.542 174.193 174.700 0.058 0.000 1.014 816 T CA -0.703 61.442 62.100 0.076 0.000 1.037 816 T CB 1.461 70.434 68.868 0.177 0.000 1.006 816 T HN 0.804 nan 8.240 nan 0.000 0.468 817 L N 1.810 123.094 121.223 0.101 0.000 2.346 817 L HA 0.533 4.873 4.340 -0.000 0.000 0.274 817 L C -0.017 176.844 176.870 -0.016 0.000 1.007 817 L CA -1.097 53.741 54.840 -0.004 0.000 0.818 817 L CB 2.020 43.994 42.059 -0.141 0.000 1.284 817 L HN 0.545 nan 8.230 nan 0.000 0.424 818 Q N 1.777 121.578 119.800 0.003 0.000 2.316 818 Q HA 0.455 4.795 4.340 -0.000 0.000 0.264 818 Q C -0.822 175.147 176.000 -0.051 0.000 0.987 818 Q CA -0.715 55.082 55.803 -0.010 0.000 0.852 818 Q CB 2.499 31.268 28.738 0.051 0.000 1.287 818 Q HN 0.298 nan 8.270 nan 0.000 0.448 819 F N 0.978 120.943 119.950 0.025 0.000 2.539 819 F HA 0.145 4.672 4.527 -0.000 0.000 0.340 819 F C 1.230 177.036 175.800 0.010 0.000 1.185 819 F CA 0.042 58.048 58.000 0.011 0.000 1.333 819 F CB 0.316 39.316 39.000 0.000 0.000 1.152 819 F HN 0.542 nan 8.300 nan 0.000 0.602 820 A N 1.314 124.278 122.820 0.239 0.000 2.429 820 A HA 0.255 4.575 4.320 -0.000 0.000 0.242 820 A C 0.326 177.975 177.584 0.108 0.000 1.088 820 A CA -0.122 51.998 52.037 0.138 0.000 0.784 820 A CB -0.228 18.842 19.000 0.117 0.000 1.038 820 A HN 0.882 nan 8.150 nan 0.000 0.501 821 D N -0.154 120.283 120.400 0.063 0.000 2.800 821 D HA -0.176 4.464 4.640 -0.000 0.000 0.232 821 D C 0.613 176.931 176.300 0.029 0.000 1.137 821 D CA 1.606 55.627 54.000 0.034 0.000 0.718 821 D CB -2.175 38.636 40.800 0.018 0.000 1.084 821 D HN 1.531 nan 8.370 nan 0.000 0.432 822 S N -1.990 113.733 115.700 0.038 0.000 3.405 822 S HA -0.389 4.081 4.470 -0.000 0.000 0.378 822 S C 1.084 175.714 174.600 0.050 0.000 1.012 822 S CA 1.852 60.072 58.200 0.034 0.000 1.144 822 S CB -1.311 61.892 63.200 0.006 0.000 0.903 822 S HN 0.747 nan 8.310 nan 0.000 0.470 823 K N 1.656 122.107 120.400 0.084 0.000 2.432 823 K HA 0.311 4.631 4.320 -0.000 0.000 0.196 823 K C 1.239 177.943 176.600 0.174 0.000 1.038 823 K CA 0.784 57.096 56.287 0.041 0.000 0.986 823 K CB -0.384 32.014 32.500 -0.170 0.000 0.782 823 K HN 1.247 nan 8.250 nan 0.000 0.485 824 G N 0.622 109.574 108.800 0.253 0.000 2.409 824 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.421 824 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.421 824 G C -1.788 173.245 174.900 0.222 0.000 1.259 824 G CA -0.334 44.895 45.100 0.215 0.000 1.011 824 G HN 0.254 nan 8.290 nan 0.000 0.497 825 D N 0.007 120.485 120.400 0.130 0.000 2.317 825 D HA 0.442 5.082 4.640 -0.000 0.000 0.252 825 D C 1.771 178.047 176.300 -0.040 0.000 1.174 825 D CA 0.194 54.231 54.000 0.061 0.000 0.866 825 D CB 1.450 42.318 40.800 0.112 0.000 1.127 825 D HN 0.350 nan 8.370 nan 0.000 0.467 826 V N 4.412 124.179 119.914 -0.244 0.000 2.307 826 V HA -0.090 4.030 4.120 -0.000 0.000 0.245 826 V C 2.425 178.328 176.094 -0.319 0.000 1.045 826 V CA 2.096 64.133 62.300 -0.438 0.000 1.024 826 V CB -0.756 30.728 31.823 -0.565 0.000 0.651 826 V HN 0.751 nan 8.190 nan 0.000 0.449 827 G N -0.104 108.512 108.800 -0.306 0.000 2.418 827 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 827 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 827 G C 1.588 176.353 174.900 -0.224 0.000 1.158 827 G CA 1.081 45.935 45.100 -0.409 0.000 0.771 827 G HN 0.422 nan 8.290 nan 0.000 0.545 828 L N 1.714 122.793 121.223 -0.240 0.000 2.079 828 L HA 0.104 4.444 4.340 -0.000 0.000 0.210 828 L C 2.760 179.475 176.870 -0.257 0.000 1.081 828 L CA 2.265 56.794 54.840 -0.518 0.000 0.752 828 L CB -0.966 40.801 42.059 -0.486 0.000 0.896 828 L HN 0.165 nan 8.230 nan 0.000 0.433 829 G N -0.586 108.141 108.800 -0.121 0.000 2.422 829 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 829 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 829 G C 1.593 176.457 174.900 -0.059 0.000 1.146 829 G CA 1.062 46.145 45.100 -0.029 0.000 0.769 829 G HN 0.454 nan 8.290 nan 0.000 0.547 830 L N 0.260 121.412 121.223 -0.118 0.000 2.046 830 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 830 L C 2.990 179.821 176.870 -0.065 0.000 1.077 830 L CA 0.455 55.229 54.840 -0.111 0.000 0.747 830 L CB -0.563 41.379 42.059 -0.196 0.000 0.896 830 L HN 0.085 nan 8.230 nan 0.000 0.432 831 V N -0.022 119.846 119.914 -0.077 0.000 2.287 831 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 831 V C 2.442 178.550 176.094 0.024 0.000 1.053 831 V CA 1.838 64.133 62.300 -0.007 0.000 1.027 831 V CB -0.585 31.199 31.823 -0.066 0.000 0.646 831 V HN 0.418 nan 8.190 nan 0.000 0.447 832 K N -0.249 120.131 120.400 -0.033 0.000 2.209 832 K HA -0.148 4.172 4.320 -0.000 0.000 0.204 832 K C 1.890 178.505 176.600 0.026 0.000 1.048 832 K CA 1.279 57.560 56.287 -0.010 0.000 0.940 832 K CB -0.118 32.361 32.500 -0.036 0.000 0.729 832 K HN 0.557 nan 8.250 nan 0.000 0.451 833 E N -0.464 119.746 120.200 0.017 0.000 2.489 833 E HA 0.012 4.362 4.350 -0.000 0.000 0.193 833 E C 0.627 177.249 176.600 0.037 0.000 1.057 833 E CA 0.238 56.649 56.400 0.018 0.000 0.866 833 E CB 0.466 30.162 29.700 -0.007 0.000 0.916 833 E HN 0.460 nan 8.360 nan 0.000 0.500 834 G N 1.461 110.316 108.800 0.091 0.000 2.153 834 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.252 834 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.252 834 G C 0.755 175.575 174.900 -0.134 0.000 0.994 834 G CA 0.358 45.504 45.100 0.076 0.000 0.698 834 G HN 0.297 nan 8.290 nan 0.000 0.521 835 L N -0.745 120.431 121.223 -0.078 0.000 2.375 835 L HA 0.351 4.691 4.340 -0.000 0.000 0.215 835 L C 1.365 178.171 176.870 -0.106 0.000 1.108 835 L CA 1.085 55.862 54.840 -0.104 0.000 0.830 835 L CB 0.229 42.247 42.059 -0.067 0.000 0.959 835 L HN 0.502 nan 8.230 nan 0.000 0.457 836 V N -4.285 115.589 119.914 -0.067 0.000 3.114 836 V HA 0.489 4.609 4.120 -0.000 0.000 0.308 836 V C -0.463 175.663 176.094 0.054 0.000 1.168 836 V CA -1.043 61.241 62.300 -0.026 0.000 1.015 836 V CB 2.179 34.002 31.823 -0.000 0.000 1.050 836 V HN -0.043 nan 8.190 nan 0.000 0.433 837 M N 1.781 121.436 119.600 0.091 0.000 2.368 837 M HA 0.608 5.088 4.480 -0.000 0.000 0.311 837 M C -0.497 175.932 176.300 0.214 0.000 1.168 837 M CA -0.900 54.531 55.300 0.219 0.000 1.044 837 M CB 1.902 34.631 32.600 0.215 0.000 1.506 837 M HN 0.590 nan 8.290 nan 0.000 0.475 838 V N 0.994 121.054 119.914 0.244 0.000 2.546 838 V HA 0.102 4.222 4.120 -0.000 0.000 0.284 838 V C 0.158 176.364 176.094 0.187 0.000 1.050 838 V CA -0.447 61.999 62.300 0.245 0.000 0.981 838 V CB 1.082 33.051 31.823 0.245 0.000 0.990 838 V HN 0.770 nan 8.190 nan 0.000 0.474 839 E N 3.855 124.164 120.200 0.182 0.000 2.044 839 E HA 0.258 4.608 4.350 -0.000 0.000 0.282 839 E C -0.932 175.739 176.600 0.119 0.000 1.031 839 E CA -0.578 55.911 56.400 0.147 0.000 0.824 839 E CB 1.250 31.047 29.700 0.162 0.000 1.076 839 E HN 0.545 nan 8.360 nan 0.000 0.395 840 V N 6.848 126.816 119.914 0.091 0.000 2.341 840 V HA 0.105 4.225 4.120 -0.000 0.000 0.248 840 V C 0.605 176.734 176.094 0.058 0.000 1.107 840 V CA -0.318 62.019 62.300 0.061 0.000 1.069 840 V CB -0.352 31.503 31.823 0.053 0.000 1.177 840 V HN 0.549 nan 8.190 nan 0.000 0.492 841 R N 4.245 124.783 120.500 0.063 0.000 2.643 841 R HA 0.244 4.584 4.340 -0.000 0.000 0.270 841 R C 0.889 177.245 176.300 0.094 0.000 1.061 841 R CA -0.183 55.974 56.100 0.096 0.000 1.107 841 R CB 0.716 31.116 30.300 0.166 0.000 0.999 841 R HN 0.473 nan 8.270 nan 0.000 0.460 842 K N 1.324 121.776 120.400 0.086 0.000 2.354 842 K HA 0.076 4.396 4.320 -0.000 0.000 0.194 842 K C -0.040 176.585 176.600 0.043 0.000 1.045 842 K CA 0.212 56.530 56.287 0.051 0.000 1.026 842 K CB 0.335 32.851 32.500 0.026 0.000 0.866 842 K HN 0.489 nan 8.250 nan 0.000 0.530 843 E N 1.741 121.983 120.200 0.070 0.000 2.437 843 E HA -0.046 4.304 4.350 -0.000 0.000 0.263 843 E C 1.096 177.648 176.600 -0.080 0.000 1.030 843 E CA 0.169 56.551 56.400 -0.031 0.000 0.934 843 E CB 0.545 30.177 29.700 -0.114 0.000 0.943 843 E HN -0.180 nan 8.360 nan 0.000 0.444 844 K N 2.262 122.589 120.400 -0.121 0.000 2.057 844 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 844 K C 1.756 178.273 176.600 -0.138 0.000 1.049 844 K CA 1.322 57.548 56.287 -0.102 0.000 0.931 844 K CB -0.149 32.298 32.500 -0.088 0.000 0.714 844 K HN 0.652 nan 8.250 nan 0.000 0.440 845 Q N -0.038 119.599 119.800 -0.273 0.000 2.436 845 Q HA -0.082 4.258 4.340 -0.000 0.000 0.209 845 Q C 0.965 176.841 176.000 -0.207 0.000 0.965 845 Q CA 1.100 56.739 55.803 -0.274 0.000 0.910 845 Q CB -0.058 28.477 28.738 -0.339 0.000 0.980 845 Q HN 0.191 nan 8.270 nan 0.000 0.491 846 F N 1.135 121.059 119.950 -0.043 0.000 2.727 846 F HA 0.266 4.793 4.527 -0.000 0.000 0.302 846 F C 2.255 177.951 175.800 -0.174 0.000 1.097 846 F CA -0.433 57.487 58.000 -0.133 0.000 1.330 846 F CB -0.212 38.717 39.000 -0.118 0.000 1.084 846 F HN 0.122 nan 8.300 nan 0.000 0.578 847 Q N 0.920 120.740 119.800 0.033 0.000 2.061 847 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 847 Q C 2.016 178.007 176.000 -0.016 0.000 0.984 847 Q CA 1.856 57.659 55.803 0.001 0.000 0.846 847 Q CB 0.092 28.826 28.738 -0.007 0.000 0.902 847 Q HN 0.330 nan 8.270 nan 0.000 0.421 848 K N -0.552 119.843 120.400 -0.008 0.000 2.057 848 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 848 K C 2.046 178.637 176.600 -0.015 0.000 1.050 848 K CA 1.195 57.481 56.287 -0.001 0.000 0.935 848 K CB -0.168 32.342 32.500 0.016 0.000 0.715 848 K HN 0.124 nan 8.250 nan 0.000 0.439 849 V N 1.616 121.489 119.914 -0.069 0.000 2.453 849 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 849 V C 1.886 177.850 176.094 -0.217 0.000 1.048 849 V CA 1.320 63.532 62.300 -0.146 0.000 1.049 849 V CB -0.224 31.402 31.823 -0.329 0.000 0.672 849 V HN 0.223 nan 8.190 nan 0.000 0.457 850 I N 0.426 120.816 120.570 -0.299 0.000 2.286 850 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 850 I C 2.550 178.655 176.117 -0.020 0.000 1.115 850 I CA 2.140 63.313 61.300 -0.213 0.000 1.392 850 I CB -1.855 36.047 38.000 -0.163 0.000 1.065 850 I HN 0.335 nan 8.210 nan 0.000 0.418 851 T N 0.287 114.836 114.554 -0.008 0.000 2.720 851 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 851 T C 1.852 176.586 174.700 0.056 0.000 1.037 851 T CA 1.685 63.798 62.100 0.023 0.000 1.144 851 T CB -0.171 68.704 68.868 0.012 0.000 0.864 851 T HN 0.428 nan 8.240 nan 0.000 0.444 852 E N -0.426 119.824 120.200 0.084 0.000 2.051 852 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 852 E C 1.915 178.598 176.600 0.138 0.000 0.991 852 E CA 1.171 57.637 56.400 0.109 0.000 0.799 852 E CB -0.163 29.623 29.700 0.143 0.000 0.748 852 E HN 0.551 nan 8.360 nan 0.000 0.449 853 Y N 0.744 121.031 120.300 -0.021 0.000 2.145 853 Y HA -0.163 4.387 4.550 -0.000 0.000 0.286 853 Y C 2.288 178.197 175.900 0.014 0.000 1.145 853 Y CA 1.186 59.291 58.100 0.008 0.000 1.148 853 Y CB -0.405 38.064 38.460 0.014 0.000 0.981 853 Y HN 0.076 nan 8.280 nan 0.000 0.507 854 L N -0.287 121.034 121.223 0.163 0.000 2.079 854 L HA -0.286 4.054 4.340 -0.000 0.000 0.210 854 L C 2.045 178.931 176.870 0.026 0.000 1.081 854 L CA 1.263 56.150 54.840 0.078 0.000 0.752 854 L CB -0.546 41.544 42.059 0.050 0.000 0.896 854 L HN 0.254 nan 8.230 nan 0.000 0.433 855 N N 0.229 118.942 118.700 0.023 0.000 2.120 855 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 855 N C 1.875 177.373 175.510 -0.020 0.000 1.024 855 N CA 1.549 54.596 53.050 -0.005 0.000 0.852 855 N CB -0.319 38.168 38.487 0.000 0.000 1.003 855 N HN 0.316 nan 8.380 nan 0.000 0.424 856 A N 0.857 123.665 122.820 -0.020 0.000 1.933 856 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 856 A C 2.167 179.741 177.584 -0.018 0.000 1.175 856 A CA 1.563 53.577 52.037 -0.039 0.000 0.628 856 A CB -0.642 18.300 19.000 -0.096 0.000 0.814 856 A HN 0.424 nan 8.150 nan 0.000 0.444 857 Q N -0.803 118.998 119.800 0.003 0.000 2.119 857 Q HA -0.221 4.119 4.340 -0.000 0.000 0.201 857 Q C 1.953 177.873 176.000 -0.133 0.000 0.972 857 Q CA 1.732 57.544 55.803 0.015 0.000 0.847 857 Q CB -0.119 28.660 28.738 0.069 0.000 0.903 857 Q HN 0.640 nan 8.270 nan 0.000 0.433 858 E N -0.025 120.101 120.200 -0.124 0.000 2.110 858 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 858 E C 1.885 178.401 176.600 -0.141 0.000 0.988 858 E CA 1.706 58.007 56.400 -0.165 0.000 0.804 858 E CB -0.087 29.549 29.700 -0.106 0.000 0.745 858 E HN 0.305 nan 8.360 nan 0.000 0.458 859 S N 0.033 115.683 115.700 -0.082 0.000 2.368 859 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 859 S C 2.049 176.624 174.600 -0.041 0.000 1.030 859 S CA 1.012 59.179 58.200 -0.054 0.000 0.999 859 S CB -0.462 62.718 63.200 -0.032 0.000 0.844 859 S HN 0.494 nan 8.310 nan 0.000 0.459 860 A N 1.698 124.509 122.820 -0.015 0.000 1.902 860 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 860 A C 2.071 179.674 177.584 0.031 0.000 1.181 860 A CA 1.531 53.621 52.037 0.088 0.000 0.623 860 A CB -0.456 18.704 19.000 0.267 0.000 0.818 860 A HN 0.420 nan 8.150 nan 0.000 0.443 861 K N -0.182 120.022 120.400 -0.327 0.000 2.032 861 K HA -0.107 4.213 4.320 -0.000 0.000 0.209 861 K C 2.411 178.911 176.600 -0.166 0.000 1.048 861 K CA 1.639 57.625 56.287 -0.501 0.000 0.927 861 K CB -0.211 31.832 32.500 -0.763 0.000 0.712 861 K HN 0.439 nan 8.250 nan 0.000 0.441 862 S N 0.514 116.136 115.700 -0.129 0.000 2.368 862 S HA -0.141 4.329 4.470 -0.000 0.000 0.225 862 S C 1.921 176.505 174.600 -0.026 0.000 1.030 862 S CA 1.299 59.458 58.200 -0.068 0.000 0.999 862 S CB -0.133 63.030 63.200 -0.060 0.000 0.844 862 S HN 0.443 nan 8.310 nan 0.000 0.459 863 A N 0.470 123.284 122.820 -0.010 0.000 2.206 863 A HA 0.192 4.512 4.320 -0.000 0.000 0.211 863 A C 0.842 178.444 177.584 0.030 0.000 1.158 863 A CA 0.101 52.144 52.037 0.010 0.000 0.761 863 A CB -0.317 18.692 19.000 0.015 0.000 0.801 863 A HN 0.446 nan 8.150 nan 0.000 0.473 864 R N -1.581 118.953 120.500 0.058 0.000 3.333 864 R HA -0.152 4.188 4.340 -0.000 0.000 0.256 864 R C -1.095 175.250 176.300 0.075 0.000 1.010 864 R CA 0.472 56.626 56.100 0.089 0.000 0.680 864 R CB -2.157 28.162 30.300 0.032 0.000 1.102 864 R HN 0.522 nan 8.270 nan 0.000 0.440 865 L N 0.634 121.940 121.223 0.139 0.000 2.312 865 L HA 0.233 4.573 4.340 -0.000 0.000 0.281 865 L C 1.499 178.371 176.870 0.003 0.000 1.070 865 L CA -0.272 54.607 54.840 0.064 0.000 0.805 865 L CB 1.168 43.273 42.059 0.077 0.000 1.174 865 L HN 0.346 nan 8.230 nan 0.000 0.434 866 N N 1.237 119.887 118.700 -0.082 0.000 1.613 866 N HA -0.361 4.379 4.740 -0.000 0.000 0.146 866 N C 1.071 176.433 175.510 -0.246 0.000 0.527 866 N CA 2.123 55.084 53.050 -0.149 0.000 1.174 866 N CB -0.874 37.535 38.487 -0.130 0.000 1.340 866 N HN 0.527 nan 8.380 nan 0.000 0.437 867 L N -1.200 119.769 121.223 -0.423 0.000 2.189 867 L HA -0.146 4.194 4.340 -0.000 0.000 0.214 867 L C 1.223 177.731 176.870 -0.603 0.000 1.097 867 L CA 1.520 55.970 54.840 -0.650 0.000 0.764 867 L CB -0.415 40.995 42.059 -1.081 0.000 0.900 867 L HN 0.481 nan 8.230 nan 0.000 0.436 868 W N -1.354 119.918 121.300 -0.047 0.000 3.239 868 W HA 0.195 4.855 4.660 0.000 0.000 0.368 868 W C 2.251 178.709 176.519 -0.101 0.000 1.154 868 W CA -0.864 56.455 57.345 -0.044 0.000 1.860 868 W CB -0.049 29.393 29.460 -0.031 0.000 1.094 868 W HN -0.029 nan 8.180 nan 0.000 0.643 869 R N 0.248 120.694 120.500 -0.090 0.000 2.119 869 R HA -0.190 4.150 4.340 -0.000 0.000 0.246 869 R C -0.055 175.994 176.300 -0.418 0.000 1.146 869 R CA 1.454 57.336 56.100 -0.364 0.000 0.962 869 R CB -0.205 29.676 30.300 -0.697 0.000 0.863 869 R HN 0.100 nan 8.270 nan 0.000 0.442 870 Y N 0.000 120.351 120.300 0.086 0.000 2.660 870 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 870 Y CA 0.000 58.144 58.100 0.073 0.000 1.940 870 Y CB 0.000 38.488 38.460 0.046 0.000 1.050 870 Y HN 0.000 nan 8.280 nan 0.000 0.758