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 3l41_1_A 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 ARAV 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 0.000 176.610 176.600 0.017 0.000 0.988 665 K CA 0.000 56.309 56.287 0.036 0.000 0.838 665 K CB 0.000 32.535 32.500 0.057 0.000 1.064 666 R N 0.176 120.673 120.500 -0.005 0.000 2.643 666 R HA 0.478 4.821 4.340 0.005 0.000 0.270 666 R C -0.171 176.062 176.300 -0.112 0.000 1.061 666 R CA -0.477 55.543 56.100 -0.133 0.000 1.107 666 R CB 0.889 31.012 30.300 -0.295 0.000 0.999 666 R HN 0.353 nan 8.270 nan 0.000 0.460 667 V N 3.738 123.544 119.914 -0.180 0.000 2.407 667 V HA 0.222 4.345 4.120 0.005 0.000 0.278 667 V C -0.877 175.090 176.094 -0.211 0.000 1.037 667 V CA -0.364 61.897 62.300 -0.064 0.000 0.900 667 V CB 0.802 32.588 31.823 -0.062 0.000 0.983 667 V HN 0.568 nan 8.190 nan 0.000 0.459 668 Y N 5.409 125.757 120.300 0.080 0.000 2.338 668 Y HA 0.609 5.161 4.550 0.003 0.000 0.328 668 Y C 0.326 176.244 175.900 0.030 0.000 0.965 668 Y CA -0.697 57.421 58.100 0.030 0.000 1.208 668 Y CB 1.644 40.105 38.460 0.001 0.000 1.132 668 Y HN 0.628 nan 8.280 nan 0.000 0.469 669 I N -0.183 120.460 120.570 0.122 0.000 2.577 669 I HA 0.846 5.019 4.170 0.005 0.000 0.305 669 I C -0.732 175.350 176.117 -0.057 0.000 0.986 669 I CA -0.491 60.808 61.300 -0.002 0.000 1.189 669 I CB 2.226 40.141 38.000 -0.142 0.000 1.355 669 I HN 0.395 nan 8.210 nan 0.000 0.476 670 T N 4.781 119.263 114.554 -0.121 0.000 2.928 670 T HA 0.523 4.876 4.350 0.005 0.000 0.296 670 T C -0.776 173.876 174.700 -0.079 0.000 1.000 670 T CA -0.207 61.862 62.100 -0.052 0.000 0.989 670 T CB 0.979 69.848 68.868 0.001 0.000 1.005 670 T HN 0.349 nan 8.240 nan 0.000 0.442 671 F N 1.693 121.723 119.950 0.132 0.000 2.385 671 F HA 0.656 5.183 4.527 0.000 0.000 0.336 671 F C 1.074 176.987 175.800 0.188 0.000 1.100 671 F CA -0.452 57.664 58.000 0.193 0.000 1.116 671 F CB 1.734 40.846 39.000 0.188 0.000 1.166 671 F HN 0.374 nan 8.300 nan 0.000 0.511 672 T N 0.834 115.638 114.554 0.416 0.000 2.993 672 T HA 0.502 4.855 4.350 0.005 0.000 0.312 672 T C 0.203 175.005 174.700 0.171 0.000 1.115 672 T CA -0.007 62.257 62.100 0.273 0.000 1.027 672 T CB 1.129 70.140 68.868 0.239 0.000 1.116 672 T HN 1.061 nan 8.240 nan 0.000 0.464 673 G N 2.307 111.152 108.800 0.075 0.000 2.157 673 G HA2 -0.203 3.760 3.960 0.005 0.000 0.248 673 G HA3 -0.203 3.760 3.960 0.005 0.000 0.248 673 G C -0.460 174.300 174.900 -0.233 0.000 0.979 673 G CA 0.243 45.284 45.100 -0.097 0.000 0.650 673 G HN 0.711 nan 8.290 nan 0.000 0.529 674 Y N 1.101 121.461 120.300 0.100 0.000 2.328 674 Y HA 0.462 5.014 4.550 0.005 0.000 0.336 674 Y C 1.065 176.966 175.900 0.001 0.000 0.960 674 Y CA -0.913 57.219 58.100 0.053 0.000 1.134 674 Y CB 1.623 40.120 38.460 0.063 0.000 1.166 674 Y HN 0.156 nan 8.280 nan 0.000 0.464 675 D N 0.756 121.246 120.400 0.149 0.000 2.333 675 D HA -0.011 4.631 4.640 0.005 0.000 0.208 675 D C -0.315 176.002 176.300 0.028 0.000 0.984 675 D CA 0.479 54.519 54.000 0.068 0.000 0.873 675 D CB 0.351 41.179 40.800 0.047 0.000 0.935 675 D HN 0.346 nan 8.370 nan 0.000 0.521 676 K N 0.239 120.658 120.400 0.032 0.000 2.376 676 K HA 0.494 4.817 4.320 0.005 0.000 0.257 676 K C -0.734 175.785 176.600 -0.133 0.000 0.939 676 K CA -0.617 55.645 56.287 -0.041 0.000 0.809 676 K CB 2.326 34.816 32.500 -0.017 0.000 1.121 676 K HN -0.147 nan 8.250 nan 0.000 0.425 677 K N 2.712 122.970 120.400 -0.237 0.000 2.371 677 K HA 0.413 4.736 4.320 0.005 0.000 0.251 677 K C -2.423 173.987 176.600 -0.316 0.000 0.934 677 K CA -1.773 54.238 56.287 -0.461 0.000 0.798 677 K CB 1.631 33.631 32.500 -0.833 0.000 1.204 677 K HN 0.420 nan 8.250 nan 0.000 0.427 678 P HA 0.073 nan 4.420 nan 0.000 0.277 678 P C -0.520 176.718 177.300 -0.103 0.000 1.240 678 P CA -0.522 62.494 63.100 -0.139 0.000 0.798 678 P CB 1.365 33.004 31.700 -0.101 0.000 0.979 679 S N 0.761 116.422 115.700 -0.065 0.000 2.549 679 S HA 0.099 4.572 4.470 0.005 0.000 0.283 679 S C 0.868 175.462 174.600 -0.011 0.000 1.320 679 S CA -0.422 57.760 58.200 -0.031 0.000 1.058 679 S CB -0.315 62.867 63.200 -0.029 0.000 0.882 679 S HN 0.298 nan 8.310 nan 0.000 0.498 680 I N 4.035 124.616 120.570 0.018 0.000 3.941 680 I HA 0.199 4.372 4.170 0.005 0.000 0.335 680 I C 1.184 177.291 176.117 -0.016 0.000 1.402 680 I CA 0.096 61.400 61.300 0.006 0.000 1.112 680 I CB -0.104 37.926 38.000 0.051 0.000 1.043 680 I HN 0.620 nan 8.210 nan 0.000 0.395 681 D N 0.997 121.390 120.400 -0.012 0.000 2.133 681 D HA -0.251 4.392 4.640 0.005 0.000 0.192 681 D C 1.492 177.777 176.300 -0.025 0.000 1.001 681 D CA 1.659 55.649 54.000 -0.016 0.000 0.844 681 D CB -0.269 40.522 40.800 -0.014 0.000 0.944 681 D HN 0.430 nan 8.370 nan 0.000 0.447 682 N N -0.575 118.109 118.700 -0.025 0.000 2.521 682 N HA 0.053 4.795 4.740 0.005 0.000 0.188 682 N C 1.184 176.675 175.510 -0.032 0.000 1.146 682 N CA -0.056 52.980 53.050 -0.023 0.000 0.893 682 N CB 0.254 38.740 38.487 -0.002 0.000 0.975 682 N HN 0.154 nan 8.380 nan 0.000 0.451 683 L N -0.102 121.089 121.223 -0.053 0.000 2.616 683 L HA 0.157 4.500 4.340 0.005 0.000 0.229 683 L C 1.662 178.487 176.870 -0.075 0.000 1.110 683 L CA 0.124 54.915 54.840 -0.080 0.000 0.884 683 L CB 0.137 42.117 42.059 -0.131 0.000 1.115 683 L HN 0.017 nan 8.230 nan 0.000 0.481 684 K N 1.461 121.827 120.400 -0.057 0.000 2.147 684 K HA -0.187 4.136 4.320 0.005 0.000 0.205 684 K C 1.944 178.510 176.600 -0.056 0.000 1.049 684 K CA 1.448 57.702 56.287 -0.055 0.000 0.936 684 K CB -0.062 32.415 32.500 -0.038 0.000 0.722 684 K HN 0.378 nan 8.250 nan 0.000 0.446 685 K N 0.632 121.004 120.400 -0.048 0.000 2.439 685 K HA -0.070 4.253 4.320 0.005 0.000 0.197 685 K C 0.933 177.505 176.600 -0.047 0.000 1.041 685 K CA 0.894 57.155 56.287 -0.043 0.000 0.970 685 K CB 0.059 32.536 32.500 -0.038 0.000 0.773 685 K HN -0.021 nan 8.250 nan 0.000 0.479 686 L N 1.306 122.495 121.223 -0.057 0.000 2.629 686 L HA 0.172 4.515 4.340 0.005 0.000 0.230 686 L C -0.335 176.491 176.870 -0.073 0.000 1.151 686 L CA 0.406 55.211 54.840 -0.059 0.000 0.924 686 L CB -0.402 41.618 42.059 -0.066 0.000 1.137 686 L HN 0.228 nan 8.230 nan 0.000 0.457 687 D N -0.200 120.149 120.400 -0.084 0.000 2.988 687 D HA -0.227 4.416 4.640 0.005 0.000 0.221 687 D C 0.101 176.302 176.300 -0.165 0.000 1.122 687 D CA 0.691 54.623 54.000 -0.113 0.000 0.821 687 D CB -0.740 40.004 40.800 -0.093 0.000 1.098 687 D HN 0.299 nan 8.370 nan 0.000 0.433 688 M N 0.704 120.216 119.600 -0.148 0.000 2.336 688 M HA 0.496 4.979 4.480 0.005 0.000 0.342 688 M C -0.304 175.906 176.300 -0.150 0.000 1.128 688 M CA -0.180 55.022 55.300 -0.164 0.000 1.016 688 M CB 1.354 33.872 32.600 -0.136 0.000 1.665 688 M HN 0.177 nan 8.290 nan 0.000 0.445 689 S N 4.235 119.834 115.700 -0.169 0.000 2.685 689 S HA 0.681 5.154 4.470 0.005 0.000 0.282 689 S C -0.767 173.853 174.600 0.033 0.000 1.159 689 S CA -1.026 57.139 58.200 -0.058 0.000 0.833 689 S CB 1.195 64.368 63.200 -0.045 0.000 1.151 689 S HN 0.730 nan 8.310 nan 0.000 0.485 690 I N 1.454 122.078 120.570 0.090 0.000 2.365 690 I HA 0.454 4.627 4.170 0.005 0.000 0.291 690 I C 0.298 176.508 176.117 0.156 0.000 1.004 690 I CA -0.152 61.223 61.300 0.125 0.000 1.311 690 I CB 1.753 39.847 38.000 0.156 0.000 1.401 690 I HN 0.717 nan 8.210 nan 0.000 0.491 691 T N 2.752 117.395 114.554 0.149 0.000 2.885 691 T HA 0.310 4.663 4.350 0.005 0.000 0.285 691 T C 0.638 175.365 174.700 0.045 0.000 1.019 691 T CA -0.559 61.598 62.100 0.095 0.000 1.010 691 T CB 1.274 70.161 68.868 0.032 0.000 1.022 691 T HN 0.690 nan 8.240 nan 0.000 0.466 692 S N 2.777 118.487 115.700 0.016 0.000 2.539 692 S HA 0.222 4.695 4.470 0.005 0.000 0.221 692 S C 0.458 175.036 174.600 -0.036 0.000 0.987 692 S CA -0.522 57.683 58.200 0.008 0.000 0.929 692 S CB -0.135 63.080 63.200 0.024 0.000 0.832 692 S HN 0.589 nan 8.310 nan 0.000 0.492 693 N N 3.145 121.791 118.700 -0.090 0.000 2.485 693 N HA 0.330 5.073 4.740 0.005 0.000 0.243 693 N C -1.964 173.407 175.510 -0.232 0.000 0.987 693 N CA -2.177 50.783 53.050 -0.151 0.000 0.940 693 N CB 1.684 40.057 38.487 -0.191 0.000 1.122 693 N HN 0.009 nan 8.380 nan 0.000 0.509 694 P HA -0.121 nan 4.420 nan 0.000 0.219 694 P C 1.011 177.864 177.300 -0.745 0.000 1.146 694 P CA 1.030 63.962 63.100 -0.281 0.000 0.808 694 P CB 0.129 31.784 31.700 -0.075 0.000 0.779 695 S N -0.944 114.176 115.700 -0.967 0.000 2.555 695 S HA 0.015 4.487 4.470 0.005 0.000 0.230 695 S C 1.616 175.801 174.600 -0.692 0.000 0.978 695 S CA 0.508 57.883 58.200 -1.376 0.000 0.934 695 S CB -0.672 62.076 63.200 -0.753 0.000 0.766 695 S HN 0.210 nan 8.310 nan 0.000 0.533 696 K N -0.052 120.031 120.400 -0.528 0.000 2.354 696 K HA 0.235 4.558 4.320 0.005 0.000 0.194 696 K C 0.584 176.984 176.600 -0.333 0.000 1.045 696 K CA -0.066 55.914 56.287 -0.511 0.000 1.026 696 K CB 0.145 32.166 32.500 -0.798 0.000 0.866 696 K HN 0.421 nan 8.250 nan 0.000 0.530 697 C N 3.200 122.353 119.300 -0.246 0.000 2.638 697 C HA 0.025 4.487 4.460 0.005 0.000 0.410 697 C C 1.982 176.955 174.990 -0.029 0.000 1.404 697 C CA 0.400 59.370 59.018 -0.080 0.000 1.651 697 C CB -0.430 27.248 27.740 -0.104 0.000 2.495 697 C HN 0.621 nan 8.230 nan 0.000 0.606 698 T N 1.543 116.148 114.554 0.085 0.000 3.015 698 T HA 0.215 4.568 4.350 0.005 0.000 0.250 698 T C 0.185 174.742 174.700 -0.239 0.000 1.057 698 T CA 0.525 62.630 62.100 0.008 0.000 1.066 698 T CB -0.145 68.838 68.868 0.192 0.000 0.959 698 T HN 0.819 nan 8.240 nan 0.000 0.488 699 H N 0.094 119.104 119.070 -0.101 0.000 2.840 699 H HA 0.670 5.228 4.556 0.003 0.000 0.340 699 H C -1.616 173.610 175.328 -0.171 0.000 1.004 699 H CA -0.870 55.054 56.048 -0.205 0.000 1.288 699 H CB 1.685 31.282 29.762 -0.274 0.000 1.607 699 H HN 0.114 nan 8.280 nan 0.000 0.522 700 L N 4.446 125.595 121.223 -0.123 0.000 2.296 700 L HA 0.467 4.809 4.340 0.005 0.000 0.286 700 L C -1.288 175.556 176.870 -0.042 0.000 1.023 700 L CA -0.580 54.188 54.840 -0.121 0.000 0.812 700 L CB 0.658 42.564 42.059 -0.255 0.000 1.223 700 L HN 0.542 nan 8.230 nan 0.000 0.421 701 I N 5.573 126.159 120.570 0.027 0.000 2.328 701 I HA 0.722 4.895 4.170 0.005 0.000 0.287 701 I C 0.054 176.438 176.117 0.444 0.000 1.012 701 I CA -0.524 60.888 61.300 0.186 0.000 1.195 701 I CB 0.411 38.438 38.000 0.045 0.000 1.350 701 I HN 0.738 nan 8.210 nan 0.000 0.464 702 A N 9.080 132.176 122.820 0.459 0.000 2.549 702 A HA 0.838 5.161 4.320 0.005 0.000 0.297 702 A C -2.398 175.309 177.584 0.204 0.000 1.061 702 A CA -0.864 51.364 52.037 0.318 0.000 0.690 702 A CB 2.183 21.405 19.000 0.370 0.000 1.287 702 A HN 0.428 nan 8.150 nan 0.000 0.402 703 P HA 0.089 nan 4.420 nan 0.000 0.239 703 P C 0.149 177.444 177.300 -0.007 0.000 1.188 703 P CA 0.586 63.640 63.100 -0.076 0.000 0.794 703 P CB 0.299 31.781 31.700 -0.363 0.000 0.937 704 R N -1.597 118.884 120.500 -0.031 0.000 2.741 704 R HA 0.479 4.822 4.340 0.005 0.000 0.274 704 R C -1.061 175.160 176.300 -0.131 0.000 1.029 704 R CA -1.056 55.013 56.100 -0.051 0.000 0.880 704 R CB 0.128 30.378 30.300 -0.084 0.000 1.264 704 R HN -0.262 nan 8.270 nan 0.000 0.465 705 I N 2.364 122.797 120.570 -0.229 0.000 2.436 705 I HA 0.150 4.322 4.170 0.005 0.000 0.289 705 I C -0.197 175.475 176.117 -0.742 0.000 1.083 705 I CA -0.120 60.823 61.300 -0.596 0.000 1.372 705 I CB 0.393 38.187 38.000 -0.344 0.000 1.408 705 I HN 0.272 nan 8.210 nan 0.000 0.516 706 L N 6.947 127.417 121.223 -1.254 0.000 2.322 706 L HA 0.507 4.849 4.340 0.005 0.000 0.269 706 L C 0.777 177.356 176.870 -0.485 0.000 1.012 706 L CA -0.788 53.682 54.840 -0.616 0.000 0.815 706 L CB 1.655 43.542 42.059 -0.287 0.000 1.295 706 L HN 0.495 nan 8.230 nan 0.000 0.438 707 R N -0.320 120.060 120.500 -0.200 0.000 2.515 707 R HA 0.122 4.465 4.340 0.005 0.000 0.294 707 R C 0.014 176.324 176.300 0.016 0.000 1.021 707 R CA -0.209 55.844 56.100 -0.079 0.000 1.081 707 R CB 0.047 30.312 30.300 -0.057 0.000 1.263 707 R HN 0.712 nan 8.270 nan 0.000 0.557 708 T N -2.840 111.743 114.554 0.047 0.000 2.856 708 T HA 0.068 4.421 4.350 0.005 0.000 0.306 708 T C 1.428 176.201 174.700 0.123 0.000 1.062 708 T CA -0.477 61.678 62.100 0.091 0.000 1.083 708 T CB 1.596 70.532 68.868 0.114 0.000 0.984 708 T HN -0.099 nan 8.240 nan 0.000 0.542 709 S N 0.788 116.551 115.700 0.104 0.000 2.374 709 S HA -0.136 4.337 4.470 0.005 0.000 0.227 709 S C 2.026 176.693 174.600 0.111 0.000 1.037 709 S CA 1.396 59.656 58.200 0.100 0.000 1.024 709 S CB -0.362 62.886 63.200 0.081 0.000 0.861 709 S HN 0.724 nan 8.310 nan 0.000 0.456 710 K N -0.264 120.208 120.400 0.121 0.000 2.057 710 K HA -0.056 4.267 4.320 0.005 0.000 0.207 710 K C 1.845 178.515 176.600 0.117 0.000 1.049 710 K CA 1.246 57.597 56.287 0.107 0.000 0.931 710 K CB -0.258 32.311 32.500 0.116 0.000 0.714 710 K HN 0.292 nan 8.250 nan 0.000 0.440 711 F N 1.487 121.457 119.950 0.033 0.000 2.113 711 F HA -0.099 4.432 4.527 0.007 0.000 0.297 711 F C 1.756 177.562 175.800 0.010 0.000 1.103 711 F CA 1.256 59.268 58.000 0.019 0.000 1.248 711 F CB -0.047 38.956 39.000 0.006 0.000 0.999 711 F HN -0.116 nan 8.300 nan 0.000 0.475 712 L N -1.372 120.021 121.223 0.284 0.000 2.217 712 L HA -0.213 4.129 4.340 0.005 0.000 0.211 712 L C 2.283 179.205 176.870 0.087 0.000 1.107 712 L CA 0.582 55.525 54.840 0.170 0.000 0.783 712 L CB -0.728 41.395 42.059 0.108 0.000 0.919 712 L HN 0.243 nan 8.230 nan 0.000 0.442 713 C N -1.509 117.843 119.300 0.088 0.000 2.485 713 C HA 0.003 4.466 4.460 0.005 0.000 0.277 713 C C 2.902 177.969 174.990 0.129 0.000 1.376 713 C CA 0.494 59.568 59.018 0.092 0.000 1.759 713 C CB -0.280 27.514 27.740 0.090 0.000 1.970 713 C HN 0.446 nan 8.230 nan 0.000 0.509 714 S N 0.578 116.311 115.700 0.056 0.000 2.439 714 S HA 0.045 4.518 4.470 0.005 0.000 0.224 714 S C 1.697 176.303 174.600 0.010 0.000 1.029 714 S CA 0.334 58.562 58.200 0.046 0.000 0.946 714 S CB -0.291 62.852 63.200 -0.096 0.000 0.797 714 S HN 0.642 nan 8.310 nan 0.000 0.504 715 I N 3.140 123.653 120.570 -0.095 0.000 2.248 715 I HA -0.124 4.049 4.170 0.005 0.000 0.248 715 I C -1.109 174.949 176.117 -0.099 0.000 1.107 715 I CA 1.269 62.498 61.300 -0.118 0.000 1.373 715 I CB -0.594 37.372 38.000 -0.057 0.000 1.055 715 I HN 0.194 nan 8.210 nan 0.000 0.418 716 P HA -0.154 nan 4.420 nan 0.000 0.230 716 P C 0.590 177.644 177.300 -0.410 0.000 1.158 716 P CA 1.404 64.336 63.100 -0.280 0.000 0.769 716 P CB -0.286 31.191 31.700 -0.371 0.000 0.807 717 Y N -0.162 120.084 120.300 -0.090 0.000 2.468 717 Y HA 0.391 4.943 4.550 0.003 0.000 0.268 717 Y C 1.744 177.582 175.900 -0.103 0.000 1.177 717 Y CA 0.224 58.271 58.100 -0.089 0.000 1.265 717 Y CB -0.717 37.689 38.460 -0.090 0.000 1.103 717 Y HN -0.009 nan 8.280 nan 0.000 0.522 718 G N 1.914 110.695 108.800 -0.032 0.000 2.366 718 G HA2 -0.254 3.709 3.960 0.005 0.000 0.299 718 G HA3 -0.254 3.709 3.960 0.005 0.000 0.299 718 G C -2.171 172.674 174.900 -0.093 0.000 1.020 718 G CA -0.199 44.860 45.100 -0.069 0.000 1.026 718 G HN 0.258 nan 8.290 nan 0.000 0.512 719 P HA 0.297 nan 4.420 nan 0.000 0.274 719 P C 0.403 177.547 177.300 -0.260 0.000 1.260 719 P CA -0.485 62.499 63.100 -0.193 0.000 0.793 719 P CB 1.066 32.654 31.700 -0.188 0.000 1.048 720 C N 1.589 120.644 119.300 -0.407 0.000 2.394 720 C HA 0.302 4.765 4.460 0.005 0.000 0.362 720 C C 0.111 174.898 174.990 -0.338 0.000 1.268 720 C CA -0.208 58.562 59.018 -0.413 0.000 1.828 720 C CB -1.531 25.834 27.740 -0.624 0.000 2.442 720 C HN 0.229 nan 8.230 nan 0.000 0.549 721 V N 8.163 127.948 119.914 -0.215 0.000 2.370 721 V HA 0.589 4.712 4.120 0.005 0.000 0.279 721 V C 0.193 176.250 176.094 -0.063 0.000 1.029 721 V CA -0.070 62.146 62.300 -0.139 0.000 0.870 721 V CB 1.096 32.857 31.823 -0.103 0.000 0.984 721 V HN 0.836 nan 8.190 nan 0.000 0.451 722 V N 1.584 121.488 119.914 -0.017 0.000 3.130 722 V HA 0.835 4.957 4.120 0.005 0.000 0.310 722 V C 0.102 176.319 176.094 0.205 0.000 1.158 722 V CA -0.541 61.800 62.300 0.069 0.000 1.029 722 V CB 1.869 33.666 31.823 -0.044 0.000 1.057 722 V HN 0.816 nan 8.190 nan 0.000 0.436 723 T N -0.526 114.194 114.554 0.276 0.000 2.788 723 T HA 0.331 4.684 4.350 0.005 0.000 0.280 723 T C 0.957 175.831 174.700 0.290 0.000 0.984 723 T CA 0.375 62.684 62.100 0.348 0.000 0.972 723 T CB 0.696 69.762 68.868 0.329 0.000 1.039 723 T HN 0.940 nan 8.240 nan 0.000 0.530 724 M N 0.622 120.344 119.600 0.203 0.000 2.267 724 M HA -0.083 4.400 4.480 0.005 0.000 0.263 724 M C 1.309 177.598 176.300 -0.019 0.000 1.063 724 M CA 1.568 56.825 55.300 -0.072 0.000 1.090 724 M CB -1.196 31.108 32.600 -0.493 0.000 1.392 724 M HN 0.651 nan 8.290 nan 0.000 0.422 725 D N -1.215 119.219 120.400 0.056 0.000 2.218 725 D HA -0.202 4.441 4.640 0.005 0.000 0.204 725 D C 1.471 177.532 176.300 -0.398 0.000 0.976 725 D CA 1.058 55.040 54.000 -0.030 0.000 0.853 725 D CB -0.474 40.456 40.800 0.217 0.000 0.939 725 D HN 0.663 nan 8.370 nan 0.000 0.481 726 W N 1.416 122.359 121.300 -0.596 0.000 2.355 726 W HA -0.137 4.524 4.660 0.002 0.000 0.309 726 W C 1.925 178.170 176.519 -0.456 0.000 1.206 726 W CA 0.819 57.667 57.345 -0.828 0.000 1.284 726 W CB -0.275 28.985 29.460 -0.335 0.000 1.145 726 W HN -0.175 nan 8.180 nan 0.000 0.502 727 I N 1.337 121.737 120.570 -0.284 0.000 2.226 727 I HA -0.322 3.851 4.170 0.005 0.000 0.245 727 I C 1.887 177.772 176.117 -0.386 0.000 1.100 727 I CA 1.564 62.613 61.300 -0.418 0.000 1.374 727 I CB -1.666 36.287 38.000 -0.078 0.000 1.057 727 I HN 0.097 nan 8.210 nan 0.000 0.413 728 N N 0.762 119.296 118.700 -0.276 0.000 2.166 728 N HA -0.129 4.614 4.740 0.005 0.000 0.186 728 N C 2.036 177.379 175.510 -0.278 0.000 1.019 728 N CA 1.331 54.246 53.050 -0.224 0.000 0.856 728 N CB -0.359 38.038 38.487 -0.149 0.000 0.993 728 N HN 0.213 nan 8.380 nan 0.000 0.426 729 S N 0.046 115.523 115.700 -0.372 0.000 2.383 729 S HA -0.058 4.415 4.470 0.005 0.000 0.227 729 S C 2.258 176.630 174.600 -0.379 0.000 1.026 729 S CA 0.549 58.554 58.200 -0.324 0.000 0.981 729 S CB -0.262 62.735 63.200 -0.338 0.000 0.818 729 S HN 0.438 nan 8.310 nan 0.000 0.472 730 C N 1.457 120.419 119.300 -0.563 0.000 2.413 730 C HA -0.038 4.424 4.460 0.005 0.000 0.276 730 C C 2.489 177.255 174.990 -0.374 0.000 1.236 730 C CA 0.577 59.280 59.018 -0.526 0.000 1.735 730 C CB -1.541 25.744 27.740 -0.757 0.000 2.031 730 C HN 0.527 nan 8.230 nan 0.000 0.474 731 L N 0.466 121.487 121.223 -0.337 0.000 2.046 731 L HA -0.156 4.187 4.340 0.005 0.000 0.208 731 L C 2.660 179.330 176.870 -0.333 0.000 1.077 731 L CA 1.346 56.039 54.840 -0.244 0.000 0.747 731 L CB -0.558 41.394 42.059 -0.179 0.000 0.896 731 L HN 0.252 nan 8.230 nan 0.000 0.432 732 K N -0.357 119.840 120.400 -0.339 0.000 2.103 732 K HA -0.074 4.249 4.320 0.005 0.000 0.204 732 K C 2.134 178.356 176.600 -0.630 0.000 1.052 732 K CA 1.792 57.852 56.287 -0.380 0.000 0.945 732 K CB -0.744 31.627 32.500 -0.214 0.000 0.722 732 K HN 0.445 nan 8.250 nan 0.000 0.443 733 T N -2.271 111.994 114.554 -0.482 0.000 3.081 733 T HA -0.025 4.328 4.350 0.005 0.000 0.255 733 T C 0.126 174.622 174.700 -0.340 0.000 1.113 733 T CA -0.028 61.858 62.100 -0.357 0.000 1.082 733 T CB -0.297 68.463 68.868 -0.180 0.000 0.939 733 T HN 0.267 nan 8.240 nan 0.000 0.506 734 H N 1.783 120.794 119.070 -0.098 0.000 2.826 734 H HA -0.111 4.449 4.556 0.006 0.000 0.306 734 H C 0.022 175.295 175.328 -0.091 0.000 1.235 734 H CA 1.320 57.313 56.048 -0.092 0.000 1.150 734 H CB -2.309 27.413 29.762 -0.066 0.000 1.409 734 H HN 0.957 nan 8.280 nan 0.000 0.420 735 E N -0.901 119.253 120.200 -0.076 0.000 2.437 735 E HA 0.478 4.831 4.350 0.005 0.000 0.280 735 E C -0.853 175.660 176.600 -0.144 0.000 1.044 735 E CA -1.142 55.216 56.400 -0.070 0.000 0.826 735 E CB 1.388 31.070 29.700 -0.030 0.000 1.358 735 E HN -0.012 nan 8.360 nan 0.000 0.459 736 I N 3.048 123.557 120.570 -0.103 0.000 2.294 736 I HA 0.109 4.281 4.170 0.005 0.000 0.295 736 I C 0.725 176.846 176.117 0.007 0.000 1.098 736 I CA -0.438 60.792 61.300 -0.117 0.000 1.277 736 I CB -0.029 37.957 38.000 -0.024 0.000 1.434 736 I HN 0.487 nan 8.210 nan 0.000 0.498 737 V N 3.083 122.971 119.914 -0.042 0.000 3.003 737 V HA 0.318 4.440 4.120 0.005 0.000 0.305 737 V C 0.430 176.768 176.094 0.408 0.000 1.078 737 V CA -0.855 61.522 62.300 0.128 0.000 1.083 737 V CB 1.055 32.919 31.823 0.067 0.000 1.039 737 V HN 0.695 nan 8.190 nan 0.000 0.481 738 D N 1.480 122.066 120.400 0.311 0.000 2.488 738 D HA 0.046 4.689 4.640 0.005 0.000 0.238 738 D C 0.847 177.404 176.300 0.429 0.000 1.138 738 D CA 0.434 54.614 54.000 0.300 0.000 0.873 738 D CB 1.081 41.988 40.800 0.177 0.000 1.183 738 D HN 0.764 nan 8.370 nan 0.000 0.458 739 E N 1.829 122.188 120.200 0.265 0.000 2.358 739 E HA -0.064 4.289 4.350 0.005 0.000 0.195 739 E C 1.301 177.974 176.600 0.121 0.000 1.010 739 E CA 0.312 56.776 56.400 0.107 0.000 0.856 739 E CB 0.078 29.653 29.700 -0.208 0.000 0.795 739 E HN 0.534 nan 8.360 nan 0.000 0.504 740 E N 0.757 120.997 120.200 0.067 0.000 2.118 740 E HA -0.136 4.217 4.350 0.005 0.000 0.195 740 E C -0.812 175.737 176.600 -0.086 0.000 0.992 740 E CA 1.275 57.668 56.400 -0.011 0.000 0.804 740 E CB -0.822 28.869 29.700 -0.015 0.000 0.741 740 E HN 0.186 nan 8.360 nan 0.000 0.458 741 P HA -0.095 nan 4.420 nan 0.000 0.228 741 P C -0.029 176.932 177.300 -0.565 0.000 1.151 741 P CA 1.143 63.948 63.100 -0.491 0.000 0.770 741 P CB -0.022 31.191 31.700 -0.812 0.000 0.786 742 Y N -2.191 118.156 120.300 0.078 0.000 2.500 742 Y HA 0.244 4.794 4.550 -0.000 0.000 0.246 742 Y C 0.958 176.884 175.900 0.044 0.000 1.146 742 Y CA -0.707 57.452 58.100 0.099 0.000 1.230 742 Y CB -0.098 38.482 38.460 0.199 0.000 1.214 742 Y HN -0.224 nan 8.280 nan 0.000 0.526 743 L N 1.845 123.114 121.223 0.076 0.000 2.525 743 L HA -0.044 4.299 4.340 0.005 0.000 0.278 743 L C 0.166 177.074 176.870 0.064 0.000 1.218 743 L CA -0.328 54.533 54.840 0.034 0.000 0.878 743 L CB 0.307 42.360 42.059 -0.010 0.000 1.127 743 L HN 0.147 nan 8.230 nan 0.000 0.492 744 L N 4.133 125.400 121.223 0.074 0.000 2.513 744 L HA 0.065 4.408 4.340 0.005 0.000 0.272 744 L C -0.005 176.906 176.870 0.068 0.000 1.187 744 L CA 0.603 55.503 54.840 0.100 0.000 0.895 744 L CB 0.136 42.276 42.059 0.134 0.000 1.147 744 L HN 0.568 nan 8.230 nan 0.000 0.483 745 N N 3.207 121.945 118.700 0.063 0.000 2.564 745 N HA 0.240 4.983 4.740 0.005 0.000 0.248 745 N C -1.515 174.013 175.510 0.030 0.000 0.986 745 N CA -0.370 52.702 53.050 0.037 0.000 0.921 745 N CB 0.576 39.081 38.487 0.030 0.000 1.136 745 N HN 0.557 nan 8.380 nan 0.000 0.509 746 D N 4.640 125.051 120.400 0.017 0.000 2.456 746 D HA 0.330 4.973 4.640 0.005 0.000 0.287 746 D C -1.814 174.479 176.300 -0.012 0.000 1.186 746 D CA -2.071 51.928 54.000 -0.002 0.000 0.916 746 D CB 1.319 42.108 40.800 -0.018 0.000 1.029 746 D HN 0.363 nan 8.370 nan 0.000 0.498 747 P HA -0.093 nan 4.420 nan 0.000 0.221 747 P C 1.104 178.392 177.300 -0.020 0.000 1.150 747 P CA 0.634 63.727 63.100 -0.012 0.000 0.800 747 P CB 0.766 32.462 31.700 -0.007 0.000 0.787 748 E N 0.706 120.893 120.200 -0.022 0.000 2.051 748 E HA -0.195 4.157 4.350 0.005 0.000 0.192 748 E C 2.003 178.581 176.600 -0.038 0.000 0.991 748 E CA 1.339 57.723 56.400 -0.028 0.000 0.799 748 E CB -0.426 29.257 29.700 -0.028 0.000 0.748 748 E HN 0.191 nan 8.360 nan 0.000 0.449 749 K N 1.501 121.871 120.400 -0.049 0.000 2.103 749 K HA -0.106 4.216 4.320 0.005 0.000 0.204 749 K C 1.835 178.402 176.600 -0.056 0.000 1.052 749 K CA 1.199 57.447 56.287 -0.065 0.000 0.945 749 K CB -0.025 32.419 32.500 -0.093 0.000 0.722 749 K HN 0.079 nan 8.250 nan 0.000 0.443 750 E N -0.003 120.171 120.200 -0.043 0.000 2.077 750 E HA -0.197 4.156 4.350 0.005 0.000 0.193 750 E C 1.847 178.426 176.600 -0.035 0.000 0.989 750 E CA 1.191 57.569 56.400 -0.037 0.000 0.800 750 E CB -0.203 29.482 29.700 -0.025 0.000 0.746 750 E HN 0.180 nan 8.360 nan 0.000 0.452 751 L N 1.616 122.820 121.223 -0.031 0.000 2.046 751 L HA -0.205 4.138 4.340 0.005 0.000 0.208 751 L C 2.266 179.117 176.870 -0.032 0.000 1.077 751 L CA 1.865 56.688 54.840 -0.028 0.000 0.747 751 L CB -0.266 41.779 42.059 -0.023 0.000 0.896 751 L HN 0.078 nan 8.230 nan 0.000 0.432 752 E N -0.716 119.461 120.200 -0.038 0.000 2.072 752 E HA -0.206 4.146 4.350 0.005 0.000 0.191 752 E C 2.163 178.733 176.600 -0.050 0.000 0.985 752 E CA 1.309 57.684 56.400 -0.042 0.000 0.801 752 E CB -0.156 29.516 29.700 -0.048 0.000 0.750 752 E HN 0.591 nan 8.360 nan 0.000 0.452 753 L N -0.701 120.487 121.223 -0.058 0.000 2.313 753 L HA 0.106 4.449 4.340 0.005 0.000 0.214 753 L C 1.621 178.455 176.870 -0.060 0.000 1.119 753 L CA 0.590 55.389 54.840 -0.070 0.000 0.809 753 L CB 0.001 42.013 42.059 -0.078 0.000 0.933 753 L HN 0.465 nan 8.230 nan 0.000 0.449 754 G N 0.103 108.875 108.800 -0.046 0.000 2.143 754 G HA2 -0.288 3.675 3.960 0.005 0.000 0.248 754 G HA3 -0.288 3.675 3.960 0.005 0.000 0.248 754 G C 0.122 174.999 174.900 -0.039 0.000 0.991 754 G CA 0.102 45.179 45.100 -0.039 0.000 0.689 754 G HN 0.508 nan 8.290 nan 0.000 0.522 755 C N -1.685 117.590 119.300 -0.041 0.000 3.311 755 C HA 0.915 5.378 4.460 0.005 0.000 0.325 755 C C 0.456 175.426 174.990 -0.033 0.000 1.352 755 C CA 0.077 59.072 59.018 -0.038 0.000 1.308 755 C CB 1.400 29.113 27.740 -0.045 0.000 1.619 755 C HN 1.451 nan 8.230 nan 0.000 0.469 756 T N -0.089 114.450 114.554 -0.026 0.000 2.913 756 T HA 0.412 4.765 4.350 0.005 0.000 0.287 756 T C 0.814 175.505 174.700 -0.014 0.000 1.008 756 T CA -0.199 61.890 62.100 -0.019 0.000 1.067 756 T CB 1.094 69.952 68.868 -0.017 0.000 0.996 756 T HN 1.325 nan 8.240 nan 0.000 0.513 757 L N 0.827 122.050 121.223 0.000 0.000 2.042 757 L HA -0.006 4.336 4.340 0.005 0.000 0.210 757 L C 2.565 179.435 176.870 -0.000 0.000 1.076 757 L CA 2.064 56.916 54.840 0.020 0.000 0.749 757 L CB -1.109 40.984 42.059 0.056 0.000 0.893 757 L HN 0.933 nan 8.230 nan 0.000 0.432 758 E N -0.419 119.775 120.200 -0.010 0.000 2.118 758 E HA -0.217 4.136 4.350 0.005 0.000 0.195 758 E C 2.327 178.909 176.600 -0.030 0.000 0.992 758 E CA 1.549 57.934 56.400 -0.024 0.000 0.804 758 E CB -0.345 29.340 29.700 -0.025 0.000 0.741 758 E HN 0.733 nan 8.360 nan 0.000 0.458 759 S N -0.248 115.436 115.700 -0.027 0.000 2.382 759 S HA -0.092 4.380 4.470 0.005 0.000 0.228 759 S C 2.227 176.804 174.600 -0.038 0.000 1.027 759 S CA 1.122 59.303 58.200 -0.032 0.000 0.991 759 S CB -0.509 62.673 63.200 -0.030 0.000 0.823 759 S HN 0.354 nan 8.310 nan 0.000 0.469 760 A N 2.063 124.861 122.820 -0.036 0.000 1.898 760 A HA 0.191 4.514 4.320 0.005 0.000 0.216 760 A C 2.351 179.905 177.584 -0.050 0.000 1.181 760 A CA 1.365 53.375 52.037 -0.044 0.000 0.620 760 A CB -0.871 18.111 19.000 -0.031 0.000 0.819 760 A HN 0.547 nan 8.150 nan 0.000 0.442 761 L N -0.737 120.459 121.223 -0.046 0.000 2.131 761 L HA -0.184 4.159 4.340 0.005 0.000 0.210 761 L C 2.526 179.359 176.870 -0.062 0.000 1.092 761 L CA 1.500 56.303 54.840 -0.062 0.000 0.759 761 L CB -0.409 41.609 42.059 -0.069 0.000 0.903 761 L HN 0.360 nan 8.230 nan 0.000 0.435 762 K N -0.152 120.217 120.400 -0.052 0.000 2.097 762 K HA -0.131 4.192 4.320 0.005 0.000 0.205 762 K C 2.262 178.833 176.600 -0.048 0.000 1.050 762 K CA 1.038 57.296 56.287 -0.048 0.000 0.938 762 K CB -0.095 32.382 32.500 -0.040 0.000 0.718 762 K HN 0.248 nan 8.250 nan 0.000 0.442 763 R N 0.510 120.979 120.500 -0.051 0.000 2.083 763 R HA -0.122 4.220 4.340 0.005 0.000 0.237 763 R C 2.413 178.673 176.300 -0.066 0.000 1.137 763 R CA 1.413 57.480 56.100 -0.055 0.000 0.951 763 R CB -0.395 29.870 30.300 -0.058 0.000 0.851 763 R HN 0.190 nan 8.270 nan 0.000 0.434 764 A N 1.110 123.884 122.820 -0.077 0.000 1.902 764 A HA -0.184 4.139 4.320 0.005 0.000 0.217 764 A C 2.102 179.636 177.584 -0.083 0.000 1.181 764 A CA 1.327 53.307 52.037 -0.096 0.000 0.623 764 A CB -0.363 18.573 19.000 -0.108 0.000 0.818 764 A HN 0.227 nan 8.150 nan 0.000 0.443 765 R N -0.591 119.870 120.500 -0.066 0.000 2.096 765 R HA -0.039 4.304 4.340 0.005 0.000 0.235 765 R C 2.436 178.710 176.300 -0.044 0.000 1.127 765 R CA 1.183 57.251 56.100 -0.052 0.000 0.968 765 R CB -0.388 29.883 30.300 -0.049 0.000 0.861 765 R HN 0.530 nan 8.270 nan 0.000 0.440 766 A N 1.470 124.263 122.820 -0.044 0.000 1.854 766 A HA -0.180 4.143 4.320 0.005 0.000 0.214 766 A C 2.023 179.584 177.584 -0.039 0.000 1.192 766 A CA 1.313 53.328 52.037 -0.036 0.000 0.611 766 A CB -0.384 18.596 19.000 -0.033 0.000 0.832 766 A HN 0.437 nan 8.150 nan 0.000 0.442 767 Q N -0.803 118.967 119.800 -0.050 0.000 2.425 767 Q HA 0.362 4.705 4.340 0.005 0.000 0.204 767 Q C 0.913 176.874 176.000 -0.065 0.000 0.933 767 Q CA 0.627 56.398 55.803 -0.052 0.000 0.939 767 Q CB -0.445 28.260 28.738 -0.054 0.000 1.044 767 Q HN 0.987 nan 8.270 nan 0.000 0.513 768 G N 2.543 111.297 108.800 -0.076 0.000 2.796 768 G HA2 -0.236 3.726 3.960 0.005 0.000 0.226 768 G HA3 -0.236 3.726 3.960 0.005 0.000 0.226 768 G C -2.535 172.262 174.900 -0.172 0.000 1.381 768 G CA -0.271 44.771 45.100 -0.098 0.000 0.867 768 G HN 0.285 nan 8.290 nan 0.000 0.552 769 P HA 0.238 nan 4.420 nan 0.000 0.218 769 P C 0.520 177.677 177.300 -0.238 0.000 1.793 769 P CA 0.727 63.578 63.100 -0.415 0.000 0.941 769 P CB -0.231 30.974 31.700 -0.824 0.000 1.919 770 S N -0.960 114.644 115.700 -0.160 0.000 2.730 770 S HA 0.050 4.523 4.470 0.005 0.000 0.244 770 S C 1.389 175.947 174.600 -0.070 0.000 1.022 770 S CA -0.382 57.760 58.200 -0.096 0.000 1.014 770 S CB -0.558 62.600 63.200 -0.069 0.000 0.963 770 S HN 0.064 nan 8.310 nan 0.000 0.540 771 L N 1.727 122.892 121.223 -0.095 0.000 1.997 771 L HA 0.055 4.397 4.340 0.005 0.000 0.216 771 L C 1.523 178.375 176.870 -0.030 0.000 1.074 771 L CA 2.068 56.859 54.840 -0.081 0.000 0.763 771 L CB -0.476 41.509 42.059 -0.123 0.000 0.890 771 L HN 0.531 nan 8.230 nan 0.000 0.434 772 L N -0.591 120.618 121.223 -0.024 0.000 2.667 772 L HA 0.109 4.452 4.340 0.005 0.000 0.232 772 L C 2.047 178.970 176.870 0.088 0.000 1.138 772 L CA 0.315 55.180 54.840 0.042 0.000 0.921 772 L CB -0.370 41.679 42.059 -0.017 0.000 1.180 772 L HN 0.421 nan 8.230 nan 0.000 0.487 773 E N -0.533 119.687 120.200 0.033 0.000 2.265 773 E HA -0.217 4.135 4.350 0.005 0.000 0.196 773 E C 0.586 177.171 176.600 -0.025 0.000 0.996 773 E CA 1.158 57.557 56.400 -0.002 0.000 0.832 773 E CB -0.019 29.666 29.700 -0.025 0.000 0.756 773 E HN 0.322 nan 8.360 nan 0.000 0.491 774 D N -0.505 119.867 120.400 -0.047 0.000 2.340 774 D HA 0.078 4.720 4.640 0.005 0.000 0.220 774 D C -0.808 175.188 176.300 -0.507 0.000 1.039 774 D CA 0.423 54.255 54.000 -0.280 0.000 0.866 774 D CB 0.118 40.682 40.800 -0.393 0.000 0.913 774 D HN 0.231 nan 8.370 nan 0.000 0.523 775 Y N -0.834 119.447 120.300 -0.031 0.000 2.477 775 Y HA 0.338 4.891 4.550 0.005 0.000 0.347 775 Y C 0.028 175.867 175.900 -0.102 0.000 0.981 775 Y CA -1.174 56.905 58.100 -0.034 0.000 1.033 775 Y CB 1.738 40.178 38.460 -0.034 0.000 1.245 775 Y HN -0.377 nan 8.280 nan 0.000 0.455 776 V N 4.031 123.935 119.914 -0.017 0.000 2.649 776 V HA 0.517 4.640 4.120 0.005 0.000 0.292 776 V C -0.802 175.105 176.094 -0.312 0.000 1.055 776 V CA -0.244 61.898 62.300 -0.263 0.000 1.023 776 V CB 0.949 32.452 31.823 -0.533 0.000 0.992 776 V HN 0.576 nan 8.190 nan 0.000 0.480 777 V N 7.500 127.163 119.914 -0.420 0.000 2.495 777 V HA 0.540 4.663 4.120 0.005 0.000 0.298 777 V C -1.062 174.759 176.094 -0.454 0.000 1.031 777 V CA -0.609 61.516 62.300 -0.292 0.000 0.871 777 V CB 1.523 33.280 31.823 -0.110 0.000 0.988 777 V HN 0.833 nan 8.190 nan 0.000 0.432 778 Y N 4.128 124.452 120.300 0.039 0.000 2.485 778 Y HA 0.757 5.310 4.550 0.005 0.000 0.345 778 Y C -0.414 175.532 175.900 0.076 0.000 0.998 778 Y CA -1.168 56.962 58.100 0.050 0.000 1.059 778 Y CB 2.058 40.549 38.460 0.052 0.000 1.234 778 Y HN 0.511 nan 8.280 nan 0.000 0.461 779 L N 3.349 124.722 121.223 0.251 0.000 2.372 779 L HA 0.529 4.872 4.340 0.005 0.000 0.273 779 L C -0.046 176.924 176.870 0.167 0.000 0.989 779 L CA -0.502 54.453 54.840 0.191 0.000 0.841 779 L CB 1.049 43.203 42.059 0.159 0.000 1.225 779 L HN 0.755 nan 8.230 nan 0.000 0.414 780 T N 0.401 115.048 114.554 0.156 0.000 2.918 780 T HA 0.184 4.536 4.350 0.005 0.000 0.302 780 T C 1.333 176.093 174.700 0.100 0.000 1.045 780 T CA 0.083 62.255 62.100 0.121 0.000 1.114 780 T CB 0.939 69.876 68.868 0.114 0.000 0.965 780 T HN 0.761 nan 8.240 nan 0.000 0.540 781 S N 1.274 117.024 115.700 0.083 0.000 2.474 781 S HA -0.069 4.404 4.470 0.005 0.000 0.235 781 S C 1.469 176.104 174.600 0.059 0.000 0.997 781 S CA 0.387 58.629 58.200 0.071 0.000 0.949 781 S CB -0.451 62.790 63.200 0.067 0.000 0.766 781 S HN 0.801 nan 8.310 nan 0.000 0.517 782 K N 0.296 120.735 120.400 0.066 0.000 2.393 782 K HA 0.150 4.473 4.320 0.005 0.000 0.193 782 K C 1.621 178.248 176.600 0.044 0.000 1.026 782 K CA 0.744 57.064 56.287 0.055 0.000 1.064 782 K CB -0.038 32.501 32.500 0.066 0.000 0.833 782 K HN 0.352 nan 8.250 nan 0.000 0.521 783 T N 0.778 115.364 114.554 0.053 0.000 2.857 783 T HA -0.058 4.295 4.350 0.005 0.000 0.266 783 T C 0.859 175.523 174.700 -0.060 0.000 1.048 783 T CA 0.965 63.093 62.100 0.048 0.000 1.139 783 T CB 0.058 68.988 68.868 0.103 0.000 0.874 783 T HN 0.141 nan 8.240 nan 0.000 0.455 784 V N -1.479 118.385 119.914 -0.085 0.000 2.876 784 V HA 0.911 5.033 4.120 0.005 0.000 0.312 784 V C -0.479 175.563 176.094 -0.087 0.000 1.085 784 V CA -1.927 60.265 62.300 -0.180 0.000 0.945 784 V CB 1.449 33.108 31.823 -0.272 0.000 1.017 784 V HN 0.226 nan 8.190 nan 0.000 0.428 785 A N 4.532 127.300 122.820 -0.088 0.000 2.531 785 A HA 0.512 4.834 4.320 0.005 0.000 0.236 785 A C -1.242 176.328 177.584 -0.023 0.000 1.062 785 A CA -0.367 51.645 52.037 -0.041 0.000 0.760 785 A CB -0.318 18.660 19.000 -0.037 0.000 0.995 785 A HN 0.871 nan 8.150 nan 0.000 0.501 786 P HA -0.194 nan 4.420 nan 0.000 0.216 786 P C 1.271 178.577 177.300 0.010 0.000 1.150 786 P CA 1.580 64.684 63.100 0.007 0.000 0.837 786 P CB 0.066 31.773 31.700 0.012 0.000 0.786 787 E N -0.047 120.157 120.200 0.007 0.000 2.338 787 E HA -0.166 4.187 4.350 0.005 0.000 0.197 787 E C 0.860 177.470 176.600 0.016 0.000 1.007 787 E CA 1.098 57.506 56.400 0.013 0.000 0.849 787 E CB -1.285 28.422 29.700 0.012 0.000 0.774 787 E HN 0.419 nan 8.360 nan 0.000 0.506 788 N N 0.345 119.050 118.700 0.008 0.000 2.280 788 N HA 0.051 4.794 4.740 0.005 0.000 0.192 788 N C 1.441 176.969 175.510 0.031 0.000 1.109 788 N CA -0.023 53.037 53.050 0.017 0.000 0.855 788 N CB 0.703 39.188 38.487 -0.004 0.000 0.974 788 N HN -0.067 nan 8.380 nan 0.000 0.482 789 V N 1.857 121.788 119.914 0.028 0.000 2.307 789 V HA -0.117 4.005 4.120 0.005 0.000 0.245 789 V C -0.743 175.384 176.094 0.055 0.000 1.045 789 V CA 1.739 64.066 62.300 0.045 0.000 1.024 789 V CB -1.072 30.776 31.823 0.041 0.000 0.651 789 V HN 0.176 nan 8.190 nan 0.000 0.449 790 P HA -0.179 nan 4.420 nan 0.000 0.216 790 P C 1.666 178.998 177.300 0.054 0.000 1.150 790 P CA 2.079 65.207 63.100 0.047 0.000 0.843 790 P CB -0.134 31.590 31.700 0.039 0.000 0.787 791 A N -0.808 122.047 122.820 0.059 0.000 1.930 791 A HA -0.133 4.190 4.320 0.005 0.000 0.217 791 A C 2.308 179.942 177.584 0.084 0.000 1.175 791 A CA 1.629 53.707 52.037 0.068 0.000 0.627 791 A CB -1.626 17.418 19.000 0.072 0.000 0.815 791 A HN 0.028 nan 8.150 nan 0.000 0.443 792 V N 0.292 120.268 119.914 0.103 0.000 2.343 792 V HA -0.262 3.860 4.120 0.005 0.000 0.247 792 V C 2.402 178.551 176.094 0.092 0.000 1.051 792 V CA 1.967 64.346 62.300 0.131 0.000 1.036 792 V CB -0.695 31.243 31.823 0.192 0.000 0.654 792 V HN 0.570 nan 8.190 nan 0.000 0.451 793 I N 0.002 120.617 120.570 0.076 0.000 2.226 793 I HA -0.249 3.924 4.170 0.005 0.000 0.245 793 I C 2.703 178.847 176.117 0.046 0.000 1.100 793 I CA 1.848 63.181 61.300 0.056 0.000 1.374 793 I CB -0.401 37.629 38.000 0.051 0.000 1.057 793 I HN 0.333 nan 8.210 nan 0.000 0.413 794 S N 0.918 116.648 115.700 0.050 0.000 2.383 794 S HA -0.111 4.362 4.470 0.005 0.000 0.227 794 S C 2.039 176.668 174.600 0.048 0.000 1.026 794 S CA 1.105 59.333 58.200 0.047 0.000 0.981 794 S CB -0.249 62.981 63.200 0.049 0.000 0.818 794 S HN 0.307 nan 8.310 nan 0.000 0.472 795 I N 1.025 121.626 120.570 0.052 0.000 2.226 795 I HA -0.134 4.038 4.170 0.005 0.000 0.245 795 I C 2.257 178.385 176.117 0.019 0.000 1.100 795 I CA 0.960 62.285 61.300 0.042 0.000 1.374 795 I CB -0.348 37.679 38.000 0.046 0.000 1.057 795 I HN 0.183 nan 8.210 nan 0.000 0.413 796 V N 0.925 120.851 119.914 0.019 0.000 2.343 796 V HA -0.318 3.805 4.120 0.005 0.000 0.247 796 V C 2.503 178.593 176.094 -0.006 0.000 1.051 796 V CA 1.973 64.272 62.300 -0.002 0.000 1.036 796 V CB -0.721 31.105 31.823 0.005 0.000 0.654 796 V HN 0.429 nan 8.190 nan 0.000 0.451 797 K N 0.055 120.461 120.400 0.010 0.000 2.057 797 K HA -0.168 4.154 4.320 0.005 0.000 0.207 797 K C 2.324 178.936 176.600 0.019 0.000 1.049 797 K CA 1.807 58.102 56.287 0.013 0.000 0.931 797 K CB -0.206 32.309 32.500 0.025 0.000 0.714 797 K HN 0.421 nan 8.250 nan 0.000 0.440 798 S N 1.195 116.918 115.700 0.039 0.000 2.399 798 S HA -0.030 4.442 4.470 0.005 0.000 0.231 798 S C 1.187 175.748 174.600 -0.065 0.000 1.022 798 S CA 0.832 59.073 58.200 0.069 0.000 0.983 798 S CB -0.189 63.094 63.200 0.137 0.000 0.803 798 S HN 0.380 nan 8.310 nan 0.000 0.480 799 N N 0.534 119.192 118.700 -0.071 0.000 2.434 799 N HA 0.098 4.841 4.740 0.005 0.000 0.196 799 N C 1.102 176.550 175.510 -0.104 0.000 1.183 799 N CA 0.689 53.667 53.050 -0.120 0.000 0.849 799 N CB 0.619 39.048 38.487 -0.097 0.000 0.992 799 N HN 0.534 nan 8.380 nan 0.000 0.460 800 G N -0.333 108.420 108.800 -0.079 0.000 2.176 800 G HA2 -0.201 3.762 3.960 0.005 0.000 0.232 800 G HA3 -0.201 3.762 3.960 0.005 0.000 0.232 800 G C 0.389 175.269 174.900 -0.032 0.000 0.986 800 G CA -0.027 45.037 45.100 -0.060 0.000 0.643 800 G HN 0.566 nan 8.290 nan 0.000 0.522 801 G N -1.141 107.642 108.800 -0.028 0.000 2.601 801 G HA2 0.834 4.797 3.960 0.005 0.000 0.317 801 G HA3 0.834 4.797 3.960 0.005 0.000 0.317 801 G C -0.237 174.645 174.900 -0.030 0.000 1.246 801 G CA 0.062 45.148 45.100 -0.024 0.000 1.012 801 G HN 1.536 nan 8.290 nan 0.000 0.494 802 V N -2.894 116.989 119.914 -0.052 0.000 2.487 802 V HA 0.642 4.765 4.120 0.005 0.000 0.298 802 V C -0.429 175.611 176.094 -0.091 0.000 1.028 802 V CA -1.317 60.950 62.300 -0.055 0.000 0.860 802 V CB 0.679 32.469 31.823 -0.055 0.000 0.991 802 V HN 0.834 nan 8.190 nan 0.000 0.427 803 C N 4.454 123.723 119.300 -0.052 0.000 2.351 803 C HA 0.865 5.327 4.460 0.005 0.000 0.326 803 C C 0.430 175.416 174.990 -0.007 0.000 1.272 803 C CA 0.331 59.320 59.018 -0.048 0.000 1.650 803 C CB 0.776 28.521 27.740 0.008 0.000 2.257 803 C HN 1.091 nan 8.230 nan 0.000 0.505 804 S N 2.706 118.414 115.700 0.014 0.000 2.536 804 S HA 0.690 5.163 4.470 0.005 0.000 0.298 804 S C -0.181 174.526 174.600 0.178 0.000 1.083 804 S CA -0.442 57.823 58.200 0.108 0.000 0.995 804 S CB 1.941 65.242 63.200 0.168 0.000 1.058 804 S HN 0.931 nan 8.310 nan 0.000 0.488 805 T N 0.782 115.422 114.554 0.144 0.000 2.904 805 T HA 0.652 5.005 4.350 0.005 0.000 0.290 805 T C -0.560 174.229 174.700 0.148 0.000 1.018 805 T CA -0.696 61.489 62.100 0.141 0.000 1.075 805 T CB 0.615 69.541 68.868 0.098 0.000 0.986 805 T HN 0.388 nan 8.240 nan 0.000 0.523 806 L N 1.717 123.017 121.223 0.127 0.000 2.464 806 L HA 0.553 4.896 4.340 0.005 0.000 0.266 806 L C -0.947 175.963 176.870 0.067 0.000 0.965 806 L CA -0.519 54.370 54.840 0.081 0.000 0.833 806 L CB 1.908 43.998 42.059 0.051 0.000 1.296 806 L HN 0.875 nan 8.230 nan 0.000 0.405 807 N N 2.178 120.912 118.700 0.057 0.000 2.193 807 N HA 0.325 5.068 4.740 0.005 0.000 0.210 807 N C -0.914 174.645 175.510 0.082 0.000 1.215 807 N CA 0.198 53.290 53.050 0.069 0.000 0.901 807 N CB 1.347 39.876 38.487 0.070 0.000 1.060 807 N HN 0.311 nan 8.380 nan 0.000 0.508 808 V N 0.366 120.319 119.914 0.066 0.000 3.012 808 V HA 0.203 4.326 4.120 0.005 0.000 0.307 808 V C -1.405 174.765 176.094 0.126 0.000 1.166 808 V CA -1.093 61.263 62.300 0.094 0.000 0.974 808 V CB 2.235 34.096 31.823 0.064 0.000 1.040 808 V HN 0.109 nan 8.190 nan 0.000 0.428 809 Y N 5.670 125.985 120.300 0.026 0.000 2.594 809 Y HA 0.292 4.845 4.550 0.005 0.000 0.344 809 Y C 0.679 176.595 175.900 0.027 0.000 1.185 809 Y CA -0.555 57.584 58.100 0.064 0.000 1.565 809 Y CB 0.011 38.555 38.460 0.141 0.000 1.415 809 Y HN 0.922 nan 8.280 nan 0.000 0.488 810 N N 2.727 121.366 118.700 -0.101 0.000 2.538 810 N HA 0.148 4.890 4.740 0.005 0.000 0.292 810 N C 0.598 175.965 175.510 -0.238 0.000 1.262 810 N CA -0.701 52.247 53.050 -0.170 0.000 0.976 810 N CB 0.638 39.085 38.487 -0.067 0.000 1.161 810 N HN 0.459 nan 8.380 nan 0.000 0.598 811 K N -0.593 119.712 120.400 -0.159 0.000 2.155 811 K HA -0.010 4.313 4.320 0.005 0.000 0.203 811 K C 1.981 178.534 176.600 -0.078 0.000 1.052 811 K CA 0.624 56.828 56.287 -0.139 0.000 0.948 811 K CB 0.007 32.451 32.500 -0.093 0.000 0.728 811 K HN 0.541 nan 8.250 nan 0.000 0.448 812 R N 0.506 120.987 120.500 -0.031 0.000 2.081 812 R HA -0.137 4.206 4.340 0.005 0.000 0.235 812 R C 2.266 178.628 176.300 0.103 0.000 1.131 812 R CA 1.282 57.414 56.100 0.053 0.000 0.960 812 R CB -0.295 30.067 30.300 0.103 0.000 0.856 812 R HN 0.190 nan 8.270 nan 0.000 0.436 813 L N 0.700 121.912 121.223 -0.018 0.000 2.046 813 L HA -0.026 4.317 4.340 0.005 0.000 0.208 813 L C 2.252 179.121 176.870 -0.003 0.000 1.077 813 L CA 2.158 56.945 54.840 -0.088 0.000 0.747 813 L CB -0.793 41.149 42.059 -0.196 0.000 0.896 813 L HN 0.264 nan 8.230 nan 0.000 0.432 814 A N -0.310 122.514 122.820 0.006 0.000 1.908 814 A HA -0.281 4.042 4.320 0.005 0.000 0.218 814 A C 2.572 180.158 177.584 0.003 0.000 1.181 814 A CA 1.978 54.041 52.037 0.044 0.000 0.627 814 A CB -0.717 18.241 19.000 -0.070 0.000 0.818 814 A HN 0.536 nan 8.150 nan 0.000 0.445 815 R N -1.472 119.008 120.500 -0.033 0.000 2.092 815 R HA -0.170 4.173 4.340 0.005 0.000 0.231 815 R C 1.969 178.202 176.300 -0.111 0.000 1.119 815 R CA 1.844 57.889 56.100 -0.091 0.000 0.970 815 R CB -0.359 29.852 30.300 -0.149 0.000 0.864 815 R HN 0.730 nan 8.270 nan 0.000 0.440 816 H N -0.161 118.928 119.070 0.031 0.000 2.395 816 H HA -0.005 4.554 4.556 0.005 0.000 0.299 816 H C 1.984 177.333 175.328 0.036 0.000 1.070 816 H CA 1.546 57.633 56.048 0.065 0.000 1.356 816 H CB 0.100 29.962 29.762 0.166 0.000 1.401 816 H HN 0.121 nan 8.280 nan 0.000 0.524 817 L N 0.367 121.643 121.223 0.088 0.000 2.083 817 L HA -0.175 4.168 4.340 0.005 0.000 0.209 817 L C 2.024 178.907 176.870 0.021 0.000 1.083 817 L CA 1.370 56.208 54.840 -0.004 0.000 0.752 817 L CB -0.237 41.719 42.059 -0.170 0.000 0.899 817 L HN 0.404 nan 8.230 nan 0.000 0.433 818 E N -0.285 119.926 120.200 0.017 0.000 2.106 818 E HA -0.238 4.114 4.350 0.005 0.000 0.192 818 E C 1.605 178.215 176.600 0.017 0.000 0.984 818 E CA 1.250 57.658 56.400 0.015 0.000 0.806 818 E CB -0.051 29.649 29.700 0.001 0.000 0.750 818 E HN 0.395 nan 8.360 nan 0.000 0.458 819 D N -0.315 120.095 120.400 0.016 0.000 2.183 819 D HA -0.004 4.639 4.640 0.005 0.000 0.203 819 D C 0.701 177.031 176.300 0.050 0.000 0.969 819 D CA 1.261 55.274 54.000 0.021 0.000 0.842 819 D CB 0.228 41.032 40.800 0.007 0.000 0.957 819 D HN 0.243 nan 8.370 nan 0.000 0.484 820 G N -0.621 108.228 108.800 0.082 0.000 2.631 820 G HA2 -0.174 3.789 3.960 0.005 0.000 0.504 820 G HA3 -0.174 3.789 3.960 0.005 0.000 0.504 820 G C -0.343 174.637 174.900 0.134 0.000 1.306 820 G CA -0.346 44.812 45.100 0.096 0.000 0.897 820 G HN 0.326 nan 8.290 nan 0.000 0.520 821 N N -2.378 116.425 118.700 0.170 0.000 2.726 821 N HA -0.057 4.686 4.740 0.005 0.000 0.253 821 N C -0.392 175.320 175.510 0.336 0.000 1.059 821 N CA 1.228 54.384 53.050 0.176 0.000 0.701 821 N CB -0.784 37.630 38.487 -0.122 0.000 0.899 821 N HN 1.272 nan 8.380 nan 0.000 0.548 822 V N 0.354 120.521 119.914 0.423 0.000 2.540 822 V HA 0.578 4.701 4.120 0.005 0.000 0.302 822 V C 0.121 176.409 176.094 0.324 0.000 1.035 822 V CA -0.803 61.684 62.300 0.312 0.000 0.873 822 V CB 2.280 34.248 31.823 0.243 0.000 0.992 822 V HN -0.025 nan 8.190 nan 0.000 0.428 823 V N 5.954 125.976 119.914 0.180 0.000 2.334 823 V HA 0.447 4.570 4.120 0.005 0.000 0.281 823 V C -0.481 175.679 176.094 0.110 0.000 1.016 823 V CA -0.443 61.898 62.300 0.068 0.000 0.832 823 V CB 1.465 33.232 31.823 -0.092 0.000 0.999 823 V HN 0.660 nan 8.190 nan 0.000 0.439 824 L N 7.110 128.410 121.223 0.128 0.000 2.280 824 L HA 0.619 4.961 4.340 0.005 0.000 0.287 824 L C -0.621 176.306 176.870 0.095 0.000 1.023 824 L CA 0.032 54.978 54.840 0.177 0.000 0.819 824 L CB 1.035 43.220 42.059 0.210 0.000 1.212 824 L HN 0.388 nan 8.230 nan 0.000 0.420 825 I N 4.999 125.652 120.570 0.138 0.000 2.321 825 I HA 0.523 4.696 4.170 0.005 0.000 0.291 825 I C 0.369 176.586 176.117 0.166 0.000 0.998 825 I CA -0.011 61.380 61.300 0.153 0.000 1.227 825 I CB 0.773 38.894 38.000 0.202 0.000 1.368 825 I HN 0.704 nan 8.210 nan 0.000 0.466 826 T N 5.478 120.129 114.554 0.162 0.000 2.626 826 T HA 0.746 5.099 4.350 0.005 0.000 0.299 826 T C -1.242 173.596 174.700 0.231 0.000 1.181 826 T CA -0.232 61.943 62.100 0.123 0.000 1.053 826 T CB 1.246 70.097 68.868 -0.029 0.000 1.566 826 T HN 0.826 nan 8.240 nan 0.000 0.486 827 C N 0.479 119.901 119.300 0.203 0.000 3.321 827 C HA 0.654 5.117 4.460 0.005 0.000 0.329 827 C C 1.234 176.445 174.990 0.369 0.000 1.394 827 C CA -0.857 58.365 59.018 0.340 0.000 1.291 827 C CB 0.285 28.171 27.740 0.243 0.000 1.606 827 C HN 0.842 nan 8.230 nan 0.000 0.463 828 N N 0.312 119.268 118.700 0.426 0.000 2.309 828 N HA -0.074 4.669 4.740 0.005 0.000 0.182 828 N C 1.199 176.811 175.510 0.170 0.000 1.018 828 N CA 1.386 54.664 53.050 0.381 0.000 0.876 828 N CB -0.082 38.610 38.487 0.342 0.000 0.972 828 N HN 0.782 nan 8.380 nan 0.000 0.434 829 E N 0.430 120.716 120.200 0.142 0.000 2.338 829 E HA -0.063 4.290 4.350 0.005 0.000 0.197 829 E C 0.231 176.864 176.600 0.055 0.000 1.007 829 E CA 0.708 57.156 56.400 0.080 0.000 0.849 829 E CB 0.062 29.810 29.700 0.079 0.000 0.774 829 E HN 0.211 nan 8.360 nan 0.000 0.506 830 D N -1.103 119.323 120.400 0.044 0.000 2.463 830 D HA 0.047 4.690 4.640 0.005 0.000 0.224 830 D C 0.972 176.973 176.300 -0.497 0.000 1.174 830 D CA 0.182 54.132 54.000 -0.084 0.000 0.829 830 D CB 0.287 41.095 40.800 0.012 0.000 0.993 830 D HN 0.098 nan 8.370 nan 0.000 0.497 831 S N 0.267 115.597 115.700 -0.617 0.000 2.442 831 S HA -0.224 4.249 4.470 0.005 0.000 0.236 831 S C 1.944 175.847 174.600 -1.163 0.000 1.007 831 S CA 0.777 58.057 58.200 -1.533 0.000 0.965 831 S CB -0.693 61.901 63.200 -1.009 0.000 0.773 831 S HN 0.520 nan 8.310 nan 0.000 0.504 832 H N 1.355 120.060 119.070 -0.608 0.000 2.489 832 H HA 0.082 4.641 4.556 0.005 0.000 0.293 832 H C 1.850 176.943 175.328 -0.391 0.000 1.066 832 H CA 1.260 57.058 56.048 -0.416 0.000 1.305 832 H CB -0.512 29.111 29.762 -0.232 0.000 1.386 832 H HN 0.489 nan 8.280 nan 0.000 0.551 833 I N 0.843 120.830 120.570 -0.973 0.000 2.188 833 I HA -0.191 3.982 4.170 0.005 0.000 0.237 833 I C 2.663 178.400 176.117 -0.633 0.000 1.073 833 I CA 1.259 62.206 61.300 -0.588 0.000 1.359 833 I CB -0.380 37.380 38.000 -0.400 0.000 1.083 833 I HN 0.351 nan 8.210 nan 0.000 0.412 834 W N 1.119 122.000 121.300 -0.698 0.000 2.905 834 W HA 0.037 4.700 4.660 0.006 0.000 0.251 834 W C 2.016 177.843 176.519 -1.153 0.000 1.305 834 W CA 0.968 57.549 57.345 -1.274 0.000 1.465 834 W CB -1.577 27.403 29.460 -0.800 0.000 1.122 834 W HN 0.179 nan 8.180 nan 0.000 0.659 835 T N -1.083 112.940 114.554 -0.885 0.000 2.929 835 T HA -0.217 4.135 4.350 0.005 0.000 0.271 835 T C 1.512 175.946 174.700 -0.443 0.000 1.085 835 T CA 1.254 63.031 62.100 -0.539 0.000 1.125 835 T CB -0.697 67.853 68.868 -0.531 0.000 0.874 835 T HN 0.106 nan 8.240 nan 0.000 0.494 836 N N 1.624 119.977 118.700 -0.578 0.000 2.205 836 N HA -0.055 4.688 4.740 0.005 0.000 0.186 836 N C 0.998 176.342 175.510 -0.276 0.000 1.015 836 N CA 1.614 54.433 53.050 -0.386 0.000 0.862 836 N CB -0.220 37.964 38.487 -0.505 0.000 0.986 836 N HN 0.795 nan 8.380 nan 0.000 0.429 837 F N -2.059 117.743 119.950 -0.248 0.000 2.838 837 F HA 0.364 4.893 4.527 0.004 0.000 0.329 837 F C 1.449 177.220 175.800 -0.048 0.000 1.116 837 F CA -0.695 57.210 58.000 -0.158 0.000 1.155 837 F CB -0.684 38.174 39.000 -0.238 0.000 1.106 837 F HN -0.260 nan 8.300 nan 0.000 0.538 838 L N 1.590 122.744 121.223 -0.114 0.000 2.013 838 L HA -0.147 4.196 4.340 0.005 0.000 0.212 838 L C 1.773 178.676 176.870 0.056 0.000 1.073 838 L CA 2.176 57.028 54.840 0.020 0.000 0.753 838 L CB -0.692 41.414 42.059 0.078 0.000 0.890 838 L HN 0.084 nan 8.230 nan 0.000 0.432 839 D N -0.494 119.930 120.400 0.039 0.000 2.097 839 D HA -0.156 4.486 4.640 0.005 0.000 0.195 839 D C 1.939 178.266 176.300 0.045 0.000 0.989 839 D CA 1.329 55.350 54.000 0.036 0.000 0.827 839 D CB -0.363 40.452 40.800 0.026 0.000 0.966 839 D HN 0.398 nan 8.370 nan 0.000 0.456 840 N N 0.833 119.573 118.700 0.068 0.000 2.142 840 N HA -0.061 4.681 4.740 0.005 0.000 0.186 840 N C 1.792 177.341 175.510 0.065 0.000 1.023 840 N CA 1.162 54.252 53.050 0.066 0.000 0.852 840 N CB -0.442 38.093 38.487 0.080 0.000 0.998 840 N HN 0.103 nan 8.380 nan 0.000 0.424 841 A N 0.674 123.558 122.820 0.107 0.000 1.917 841 A HA -0.145 4.178 4.320 0.005 0.000 0.219 841 A C 2.395 179.986 177.584 0.012 0.000 1.182 841 A CA 1.908 53.996 52.037 0.084 0.000 0.633 841 A CB -0.864 18.244 19.000 0.179 0.000 0.819 841 A HN 0.280 nan 8.150 nan 0.000 0.448 842 S N -0.462 115.243 115.700 0.009 0.000 2.465 842 S HA -0.145 4.328 4.470 0.005 0.000 0.241 842 S C 1.390 175.967 174.600 -0.039 0.000 1.000 842 S CA 1.489 59.671 58.200 -0.030 0.000 0.964 842 S CB -0.194 62.997 63.200 -0.015 0.000 0.763 842 S HN 0.765 nan 8.310 nan 0.000 0.512 843 Q N 0.483 120.272 119.800 -0.019 0.000 2.155 843 Q HA 0.261 4.604 4.340 0.005 0.000 0.220 843 Q C -0.348 175.642 176.000 -0.018 0.000 0.819 843 Q CA -0.245 55.547 55.803 -0.018 0.000 1.032 843 Q CB 0.373 29.110 28.738 -0.003 0.000 1.151 843 Q HN 0.131 nan 8.270 nan 0.000 0.487 844 N N 1.756 120.439 118.700 -0.028 0.000 2.479 844 N HA 0.057 4.800 4.740 0.005 0.000 0.261 844 N C 0.404 175.878 175.510 -0.059 0.000 0.979 844 N CA -0.151 52.886 53.050 -0.022 0.000 0.930 844 N CB 1.050 39.538 38.487 0.001 0.000 1.172 844 N HN 0.161 nan 8.380 nan 0.000 0.499 845 K N 0.705 121.078 120.400 -0.045 0.000 2.519 845 K HA -0.062 4.260 4.320 0.005 0.000 0.196 845 K C 0.761 177.329 176.600 -0.054 0.000 1.041 845 K CA 1.252 57.498 56.287 -0.068 0.000 0.954 845 K CB -0.159 32.329 32.500 -0.019 0.000 0.774 845 K HN 0.451 nan 8.250 nan 0.000 0.480 846 T N -1.641 112.923 114.554 0.017 0.000 3.129 846 T HA 0.350 4.702 4.350 0.005 0.000 0.267 846 T C 0.355 175.197 174.700 0.237 0.000 1.018 846 T CA -0.673 61.542 62.100 0.191 0.000 0.903 846 T CB -0.183 68.793 68.868 0.180 0.000 1.067 846 T HN 0.101 nan 8.240 nan 0.000 0.549 847 I N 1.636 122.197 120.570 -0.015 0.000 2.404 847 I HA 0.519 4.692 4.170 0.005 0.000 0.293 847 I C -1.100 174.859 176.117 -0.263 0.000 0.992 847 I CA -1.277 60.036 61.300 0.022 0.000 1.149 847 I CB 1.564 39.580 38.000 0.027 0.000 1.315 847 I HN 0.041 nan 8.210 nan 0.000 0.446 848 F N 6.282 126.177 119.950 -0.092 0.000 2.467 848 F HA 0.501 5.031 4.527 0.005 0.000 0.336 848 F C -0.198 175.459 175.800 -0.239 0.000 1.123 848 F CA -0.623 57.217 58.000 -0.267 0.000 0.964 848 F CB 1.408 40.114 39.000 -0.491 0.000 1.136 848 F HN 0.133 nan 8.300 nan 0.000 0.447 849 L N 4.797 125.942 121.223 -0.129 0.000 2.337 849 L HA 0.461 4.803 4.340 0.005 0.000 0.269 849 L C -0.439 176.369 176.870 -0.104 0.000 1.018 849 L CA -0.397 54.384 54.840 -0.099 0.000 0.876 849 L CB 0.763 42.755 42.059 -0.111 0.000 1.236 849 L HN 0.563 nan 8.230 nan 0.000 0.436 850 Q N 1.587 121.302 119.800 -0.141 0.000 2.552 850 Q HA 0.433 4.775 4.340 0.005 0.000 0.289 850 Q C -0.770 175.252 176.000 0.037 0.000 1.097 850 Q CA -0.744 54.885 55.803 -0.290 0.000 0.812 850 Q CB 2.929 31.107 28.738 -0.933 0.000 1.460 850 Q HN 0.623 nan 8.270 nan 0.000 0.452 851 N N -0.999 117.692 118.700 -0.015 0.000 2.491 851 N HA 0.046 4.788 4.740 0.005 0.000 0.279 851 N C 0.565 176.224 175.510 0.248 0.000 1.236 851 N CA -0.357 52.790 53.050 0.162 0.000 0.982 851 N CB 0.163 38.672 38.487 0.037 0.000 1.194 851 N HN 0.620 nan 8.380 nan 0.000 0.582 852 Y N -0.272 120.115 120.300 0.145 0.000 2.181 852 Y HA -0.144 4.409 4.550 0.005 0.000 0.288 852 Y C 1.153 177.130 175.900 0.130 0.000 1.146 852 Y CA 1.902 60.082 58.100 0.134 0.000 1.164 852 Y CB -0.268 38.253 38.460 0.102 0.000 0.982 852 Y HN 0.537 nan 8.280 nan 0.000 0.515 853 D N -0.905 119.532 120.400 0.061 0.000 2.219 853 D HA -0.216 4.427 4.640 0.005 0.000 0.205 853 D C 1.762 178.036 176.300 -0.044 0.000 0.970 853 D CA 1.163 55.123 54.000 -0.067 0.000 0.851 853 D CB -0.753 40.068 40.800 0.035 0.000 0.943 853 D HN 0.614 nan 8.370 nan 0.000 0.488 854 W N 1.444 122.664 121.300 -0.134 0.000 2.358 854 W HA -0.196 4.469 4.660 0.009 0.000 0.303 854 W C 2.080 178.498 176.519 -0.169 0.000 1.208 854 W CA 0.857 58.126 57.345 -0.128 0.000 1.274 854 W CB -0.298 29.108 29.460 -0.091 0.000 1.138 854 W HN -0.035 nan 8.180 nan 0.000 0.515 855 L N 0.754 122.057 121.223 0.134 0.000 2.017 855 L HA -0.203 4.140 4.340 0.005 0.000 0.208 855 L C 2.181 178.871 176.870 -0.302 0.000 1.073 855 L CA 1.930 56.736 54.840 -0.058 0.000 0.745 855 L CB -1.021 41.052 42.059 0.023 0.000 0.894 855 L HN -0.008 nan 8.230 nan 0.000 0.432 856 I N -0.282 120.069 120.570 -0.365 0.000 2.252 856 I HA -0.224 3.949 4.170 0.005 0.000 0.245 856 I C 2.432 178.384 176.117 -0.274 0.000 1.102 856 I CA 1.281 62.387 61.300 -0.324 0.000 1.385 856 I CB -1.263 36.515 38.000 -0.371 0.000 1.064 856 I HN 0.354 nan 8.210 nan 0.000 0.414 857 K N 0.195 120.418 120.400 -0.295 0.000 2.097 857 K HA -0.098 4.225 4.320 0.005 0.000 0.205 857 K C 2.072 178.453 176.600 -0.364 0.000 1.050 857 K CA 1.487 57.604 56.287 -0.282 0.000 0.938 857 K CB -0.214 32.135 32.500 -0.250 0.000 0.718 857 K HN 0.259 nan 8.250 nan 0.000 0.442 858 T N 1.151 115.369 114.554 -0.560 0.000 2.720 858 T HA -0.116 4.237 4.350 0.005 0.000 0.268 858 T C 1.993 176.464 174.700 -0.381 0.000 1.037 858 T CA 1.189 62.908 62.100 -0.635 0.000 1.144 858 T CB -0.139 68.084 68.868 -1.076 0.000 0.864 858 T HN -0.047 nan 8.240 nan 0.000 0.444 859 V N 1.341 121.074 119.914 -0.302 0.000 2.358 859 V HA -0.087 4.036 4.120 0.005 0.000 0.246 859 V C 2.456 178.472 176.094 -0.130 0.000 1.047 859 V CA 1.414 63.602 62.300 -0.188 0.000 1.035 859 V CB -0.608 31.133 31.823 -0.137 0.000 0.658 859 V HN 0.439 nan 8.190 nan 0.000 0.452 860 L N -0.529 120.617 121.223 -0.127 0.000 2.131 860 L HA -0.132 4.211 4.340 0.005 0.000 0.210 860 L C 2.642 179.467 176.870 -0.075 0.000 1.092 860 L CA 1.462 56.264 54.840 -0.063 0.000 0.759 860 L CB -0.481 41.523 42.059 -0.092 0.000 0.903 860 L HN 0.250 nan 8.230 nan 0.000 0.435 861 R N -0.674 119.745 120.500 -0.135 0.000 2.240 861 R HA -0.000 4.343 4.340 0.005 0.000 0.203 861 R C 0.233 176.464 176.300 -0.115 0.000 1.011 861 R CA 0.002 56.029 56.100 -0.122 0.000 1.007 861 R CB 0.086 30.293 30.300 -0.157 0.000 0.911 861 R HN 0.261 nan 8.270 nan 0.000 0.468 862 Q N 0.651 120.372 119.800 -0.132 0.000 2.457 862 Q HA -0.208 4.135 4.340 0.005 0.000 0.283 862 Q C -0.715 175.209 176.000 -0.127 0.000 1.234 862 Q CA 1.278 57.005 55.803 -0.126 0.000 0.877 862 Q CB -1.504 27.176 28.738 -0.097 0.000 1.250 862 Q HN 0.586 nan 8.270 nan 0.000 0.481 863 E N -0.490 119.613 120.200 -0.162 0.000 2.352 863 E HA 0.509 4.862 4.350 0.005 0.000 0.280 863 E C -0.970 175.508 176.600 -0.205 0.000 0.930 863 E CA -0.628 55.688 56.400 -0.140 0.000 0.765 863 E CB 1.344 30.985 29.700 -0.099 0.000 1.219 863 E HN 0.195 nan 8.360 nan 0.000 0.434 864 I N 2.846 123.317 120.570 -0.164 0.000 2.342 864 I HA 0.145 4.318 4.170 0.005 0.000 0.291 864 I C -0.188 175.921 176.117 -0.014 0.000 1.010 864 I CA -0.480 60.710 61.300 -0.183 0.000 1.308 864 I CB 0.973 38.851 38.000 -0.204 0.000 1.400 864 I HN 0.442 nan 8.210 nan 0.000 0.488 865 D N 6.536 126.967 120.400 0.051 0.000 2.374 865 D HA 0.054 4.697 4.640 0.005 0.000 0.240 865 D C 1.023 177.525 176.300 0.336 0.000 1.229 865 D CA -0.300 53.795 54.000 0.158 0.000 0.895 865 D CB 1.329 42.209 40.800 0.133 0.000 1.046 865 D HN 0.385 nan 8.370 nan 0.000 0.498 866 V N 1.676 121.760 119.914 0.283 0.000 3.305 866 V HA 0.007 4.130 4.120 0.005 0.000 0.269 866 V C 0.712 176.917 176.094 0.186 0.000 1.157 866 V CA 0.914 63.434 62.300 0.365 0.000 1.157 866 V CB -0.850 31.144 31.823 0.286 0.000 0.772 866 V HN 0.356 nan 8.190 nan 0.000 0.498 867 N N 0.611 119.398 118.700 0.146 0.000 2.251 867 N HA 0.154 4.897 4.740 0.005 0.000 0.217 867 N C 0.004 175.558 175.510 0.074 0.000 1.124 867 N CA 0.334 53.425 53.050 0.067 0.000 0.843 867 N CB 0.297 38.813 38.487 0.050 0.000 1.024 867 N HN 0.463 nan 8.380 nan 0.000 0.501 868 D N 0.234 120.737 120.400 0.171 0.000 2.749 868 D HA 0.213 4.856 4.640 0.005 0.000 0.338 868 D C 0.711 177.094 176.300 0.138 0.000 1.236 868 D CA -0.247 53.863 54.000 0.183 0.000 0.845 868 D CB 0.194 41.193 40.800 0.331 0.000 1.080 868 D HN -0.003 nan 8.370 nan 0.000 0.497 869 R N 0.305 120.736 120.500 -0.115 0.000 2.140 869 R HA 0.196 4.538 4.340 0.005 0.000 0.213 869 R C 0.370 176.464 176.300 -0.344 0.000 1.059 869 R CA 0.445 56.311 56.100 -0.390 0.000 1.000 869 R CB 0.678 30.582 30.300 -0.660 0.000 0.910 869 R HN 0.260 nan 8.270 nan 0.000 0.455 870 I N 0.971 121.388 120.570 -0.255 0.000 2.436 870 I HA 0.295 4.468 4.170 0.005 0.000 0.289 870 I C 0.092 176.035 176.117 -0.290 0.000 1.010 870 I CA -1.388 59.770 61.300 -0.237 0.000 1.098 870 I CB 1.308 39.216 38.000 -0.153 0.000 1.266 870 I HN -0.026 nan 8.210 nan 0.000 0.434 871 A N 4.831 127.372 122.820 -0.464 0.000 2.511 871 A HA 0.098 4.421 4.320 0.005 0.000 0.242 871 A C 0.989 178.267 177.584 -0.511 0.000 1.069 871 A CA -0.072 51.582 52.037 -0.638 0.000 0.763 871 A CB 0.045 18.305 19.000 -1.233 0.000 1.001 871 A HN 0.749 nan 8.150 nan 0.000 0.498 872 D N 1.276 121.481 120.400 -0.326 0.000 2.178 872 D HA -0.165 4.477 4.640 0.005 0.000 0.201 872 D C 1.750 177.940 176.300 -0.184 0.000 0.980 872 D CA 1.617 55.500 54.000 -0.196 0.000 0.842 872 D CB -0.022 40.705 40.800 -0.122 0.000 0.948 872 D HN 0.869 nan 8.370 nan 0.000 0.472 873 E N 0.358 120.387 120.200 -0.284 0.000 2.418 873 E HA -0.136 4.216 4.350 0.005 0.000 0.197 873 E C 1.104 177.744 176.600 0.066 0.000 1.026 873 E CA 0.487 56.812 56.400 -0.125 0.000 0.862 873 E CB -0.356 29.273 29.700 -0.118 0.000 0.799 873 E HN 0.254 nan 8.360 nan 0.000 0.518 874 F N 1.594 121.479 119.950 -0.109 0.000 2.754 874 F HA 0.383 4.913 4.527 0.006 0.000 0.297 874 F C 1.437 177.230 175.800 -0.012 0.000 1.122 874 F CA -1.042 56.858 58.000 -0.166 0.000 1.400 874 F CB -0.742 37.797 39.000 -0.769 0.000 1.117 874 F HN -0.073 nan 8.300 nan 0.000 0.587 875 A N 1.670 124.558 122.820 0.114 0.000 2.531 875 A HA 0.209 4.532 4.320 0.005 0.000 0.236 875 A C 0.782 178.431 177.584 0.109 0.000 1.062 875 A CA -0.420 51.665 52.037 0.079 0.000 0.760 875 A CB 0.190 19.201 19.000 0.020 0.000 0.995 875 A HN 0.064 nan 8.150 nan 0.000 0.501 876 R N 0.808 121.361 120.500 0.088 0.000 2.623 876 R HA 0.223 4.566 4.340 0.005 0.000 0.271 876 R C 0.708 177.036 176.300 0.048 0.000 1.043 876 R CA 0.659 56.800 56.100 0.069 0.000 1.083 876 R CB -0.059 30.267 30.300 0.045 0.000 0.974 876 R HN 0.841 nan 8.270 nan 0.000 0.436 877 A N 3.034 125.879 122.820 0.041 0.000 2.498 877 A HA 0.231 4.554 4.320 0.005 0.000 0.239 877 A C 0.510 178.105 177.584 0.019 0.000 1.068 877 A CA -0.340 51.713 52.037 0.028 0.000 0.766 877 A CB 0.337 19.351 19.000 0.023 0.000 1.003 877 A HN 0.450 nan 8.150 nan 0.000 0.497 878 V N 0.000 119.923 119.914 0.014 0.000 2.409 878 V HA 0.000 4.123 4.120 0.005 0.000 0.244 878 V CA 0.000 62.306 62.300 0.010 0.000 1.235 878 V CB 0.000 31.828 31.823 0.008 0.000 1.184 878 V HN 0.000 nan 8.190 nan 0.000 0.556