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 3ncw_1_C DATA FIRST_RESID 752 DATA SEQUENCE FFDELKIDNK VDIIGNNVRG ELPNIWLQYG QFKLKASGGD GTYSWYSENT DATA SEQUENCE SIATVDASGK VTLNGKGSVV IKATSGDKQT VSYTIKAPSY MIKVDKQAYY DATA SEQUENCE ADAMSIcKNL LPSTQTVLSD IYDSWGAANK YSHYSSMNSI TAWIKQTSSE DATA SEQUENCE QRSGVSSTYN LITQNPLPGV NVNTPNVYAV cVE 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 752 F HA 0.000 nan 4.527 nan 0.000 0.279 752 F C 0.000 175.450 175.800 -0.583 0.000 0.967 752 F CA 0.000 57.574 58.000 -0.710 0.000 1.383 752 F CB 0.000 38.807 39.000 -0.322 0.000 1.145 753 F N -1.162 118.902 119.950 0.190 0.000 2.692 753 F HA 0.743 5.270 4.527 0.000 0.000 0.320 753 F C -0.810 175.045 175.800 0.092 0.000 1.123 753 F CA -1.344 56.725 58.000 0.115 0.000 0.961 753 F CB 0.617 39.664 39.000 0.078 0.000 1.383 753 F HN 0.326 nan 8.300 nan 0.000 0.483 754 D N -0.732 119.835 120.400 0.279 0.000 2.432 754 D HA 0.327 4.967 4.640 0.000 0.000 0.258 754 D C -0.776 175.614 176.300 0.150 0.000 1.146 754 D CA -0.724 53.370 54.000 0.156 0.000 1.015 754 D CB 0.552 41.419 40.800 0.111 0.000 1.107 754 D HN 0.668 nan 8.370 nan 0.000 0.529 755 E N 0.803 121.054 120.200 0.086 0.000 2.259 755 E HA 0.213 4.563 4.350 0.000 0.000 0.281 755 E C -0.459 176.151 176.600 0.017 0.000 1.037 755 E CA -0.940 55.495 56.400 0.058 0.000 0.854 755 E CB 0.673 30.393 29.700 0.034 0.000 1.051 755 E HN 0.369 nan 8.360 nan 0.000 0.409 756 L N 2.783 123.996 121.223 -0.017 0.000 2.601 756 L HA 0.086 4.426 4.340 0.000 0.000 0.277 756 L C -0.649 176.149 176.870 -0.120 0.000 1.219 756 L CA 0.946 55.716 54.840 -0.116 0.000 0.915 756 L CB 0.138 42.078 42.059 -0.197 0.000 1.160 756 L HN 0.738 nan 8.230 nan 0.000 0.494 757 K N 5.355 125.671 120.400 -0.140 0.000 2.513 757 K HA 0.529 4.849 4.320 0.000 0.000 0.251 757 K C -1.471 175.058 176.600 -0.119 0.000 0.939 757 K CA -0.718 55.508 56.287 -0.102 0.000 0.793 757 K CB 1.106 33.577 32.500 -0.049 0.000 1.241 757 K HN 0.658 nan 8.250 nan 0.000 0.431 758 I N 3.467 123.973 120.570 -0.107 0.000 2.325 758 I HA 0.116 4.286 4.170 0.000 0.000 0.291 758 I C 0.088 176.136 176.117 -0.116 0.000 1.019 758 I CA -0.294 60.940 61.300 -0.110 0.000 1.302 758 I CB 1.054 38.989 38.000 -0.110 0.000 1.401 758 I HN 0.777 nan 8.210 nan 0.000 0.485 759 D N 4.945 125.285 120.400 -0.100 0.000 2.390 759 D HA -0.058 4.582 4.640 0.000 0.000 0.249 759 D C 1.201 177.420 176.300 -0.134 0.000 1.144 759 D CA 0.199 54.148 54.000 -0.084 0.000 0.880 759 D CB 0.850 41.623 40.800 -0.046 0.000 1.182 759 D HN 0.532 nan 8.370 nan 0.000 0.451 760 N N 3.475 122.126 118.700 -0.082 0.000 2.091 760 N HA -0.237 4.503 4.740 0.000 0.000 0.193 760 N C -0.093 175.382 175.510 -0.059 0.000 1.021 760 N CA 1.455 54.472 53.050 -0.054 0.000 0.862 760 N CB 0.027 38.517 38.487 0.004 0.000 1.018 760 N HN 0.251 nan 8.380 nan 0.000 0.429 761 K N -0.412 119.961 120.400 -0.046 0.000 2.350 761 K HA 0.282 4.602 4.320 0.000 0.000 0.279 761 K C -1.021 175.555 176.600 -0.040 0.000 1.027 761 K CA -0.229 56.037 56.287 -0.035 0.000 0.969 761 K CB 1.386 33.870 32.500 -0.025 0.000 0.954 761 K HN -0.064 nan 8.250 nan 0.000 0.474 762 V N 1.864 121.766 119.914 -0.021 0.000 3.001 762 V HA 0.180 4.300 4.120 0.000 0.000 0.314 762 V C -0.914 175.190 176.094 0.016 0.000 1.099 762 V CA -0.886 61.430 62.300 0.026 0.000 0.989 762 V CB 2.080 33.971 31.823 0.114 0.000 1.040 762 V HN 0.738 nan 8.190 nan 0.000 0.434 763 D N 2.793 123.224 120.400 0.053 0.000 2.428 763 D HA 0.309 4.949 4.640 0.000 0.000 0.221 763 D C -0.167 176.166 176.300 0.054 0.000 1.123 763 D CA -0.164 53.852 54.000 0.028 0.000 0.869 763 D CB 0.434 41.245 40.800 0.019 0.000 1.032 763 D HN 0.392 nan 8.370 nan 0.000 0.506 764 I N 5.119 125.677 120.570 -0.020 0.000 2.517 764 I HA -0.052 4.118 4.170 0.000 0.000 0.285 764 I C 1.575 177.715 176.117 0.039 0.000 1.106 764 I CA -0.594 60.684 61.300 -0.038 0.000 1.402 764 I CB 1.033 38.904 38.000 -0.215 0.000 1.399 764 I HN 0.382 nan 8.210 nan 0.000 0.535 765 I N 5.534 126.186 120.570 0.135 0.000 2.546 765 I HA -0.085 4.085 4.170 0.000 0.000 0.255 765 I C 2.369 178.426 176.117 -0.099 0.000 1.163 765 I CA 1.045 62.349 61.300 0.008 0.000 1.457 765 I CB -1.626 36.353 38.000 -0.035 0.000 1.092 765 I HN 0.734 nan 8.210 nan 0.000 0.434 766 G N 2.064 110.897 108.800 0.056 0.000 2.402 766 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 766 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 766 G C 1.104 176.037 174.900 0.056 0.000 1.162 766 G CA 0.832 45.986 45.100 0.090 0.000 0.777 766 G HN 0.669 nan 8.290 nan 0.000 0.539 767 N N -1.610 117.104 118.700 0.023 0.000 2.143 767 N HA 0.048 4.788 4.740 0.000 0.000 0.229 767 N C -0.650 174.841 175.510 -0.032 0.000 1.294 767 N CA -0.420 52.619 53.050 -0.017 0.000 0.883 767 N CB 0.392 38.843 38.487 -0.060 0.000 1.148 767 N HN -0.024 nan 8.380 nan 0.000 0.511 768 N N 0.773 119.454 118.700 -0.031 0.000 2.441 768 N HA -0.125 4.615 4.740 0.000 0.000 0.292 768 N C -1.485 173.999 175.510 -0.044 0.000 1.378 768 N CA 0.630 53.661 53.050 -0.032 0.000 0.651 768 N CB -0.847 37.626 38.487 -0.023 0.000 0.926 768 N HN 0.216 nan 8.380 nan 0.000 0.517 769 V N 1.351 121.231 119.914 -0.058 0.000 2.668 769 V HA 0.367 4.487 4.120 0.000 0.000 0.304 769 V C 0.542 176.599 176.094 -0.062 0.000 1.071 769 V CA -0.766 61.495 62.300 -0.066 0.000 0.894 769 V CB 2.447 34.212 31.823 -0.096 0.000 1.008 769 V HN 0.445 nan 8.190 nan 0.000 0.425 770 R N 2.345 122.817 120.500 -0.046 0.000 3.171 770 R HA 0.611 4.952 4.340 0.000 0.000 0.241 770 R C 0.417 176.692 176.300 -0.042 0.000 1.421 770 R CA 0.150 56.228 56.100 -0.037 0.000 1.444 770 R CB 0.649 30.935 30.300 -0.023 0.000 1.247 770 R HN 1.014 nan 8.270 nan 0.000 0.636 771 G N 0.338 109.102 108.800 -0.060 0.000 3.176 771 G HA2 0.277 4.237 3.960 0.000 0.000 0.272 771 G HA3 0.277 4.237 3.960 0.000 0.000 0.272 771 G C -0.953 173.910 174.900 -0.062 0.000 1.349 771 G CA -0.636 44.429 45.100 -0.059 0.000 0.953 771 G HN 0.332 nan 8.290 nan 0.000 0.559 772 E N -0.632 119.536 120.200 -0.053 0.000 2.349 772 E HA 0.294 4.644 4.350 0.000 0.000 0.262 772 E C -0.191 176.359 176.600 -0.082 0.000 1.088 772 E CA -0.617 55.763 56.400 -0.033 0.000 0.899 772 E CB 1.938 31.640 29.700 0.002 0.000 1.044 772 E HN 0.345 nan 8.360 nan 0.000 0.420 773 L N 3.360 124.544 121.223 -0.065 0.000 2.529 773 L HA 0.038 4.378 4.340 0.000 0.000 0.287 773 L C -2.094 174.718 176.870 -0.096 0.000 1.241 773 L CA -0.425 54.304 54.840 -0.186 0.000 0.857 773 L CB 0.174 42.142 42.059 -0.153 0.000 1.113 773 L HN 0.369 nan 8.230 nan 0.000 0.504 774 P HA 0.163 nan 4.420 nan 0.000 0.286 774 P C -0.537 176.911 177.300 0.247 0.000 1.261 774 P CA -0.488 62.625 63.100 0.022 0.000 0.821 774 P CB 0.940 32.591 31.700 -0.082 0.000 1.013 775 N N 1.807 120.561 118.700 0.090 0.000 2.205 775 N HA -0.140 4.600 4.740 0.000 0.000 0.186 775 N C 0.383 175.766 175.510 -0.212 0.000 1.015 775 N CA 1.162 54.201 53.050 -0.020 0.000 0.862 775 N CB -0.542 37.892 38.487 -0.089 0.000 0.986 775 N HN 0.381 nan 8.380 nan 0.000 0.429 776 I N -1.786 118.702 120.570 -0.136 0.000 2.433 776 I HA 0.471 4.641 4.170 0.000 0.000 0.292 776 I C -1.127 175.103 176.117 0.188 0.000 1.001 776 I CA -1.458 59.624 61.300 -0.364 0.000 1.119 776 I CB 0.758 38.297 38.000 -0.769 0.000 1.289 776 I HN -0.079 nan 8.210 nan 0.000 0.438 777 W N 5.515 126.752 121.300 -0.105 0.000 2.627 777 W HA 0.601 5.261 4.660 0.000 0.000 0.339 777 W C -0.714 175.545 176.519 -0.433 0.000 1.058 777 W CA -1.542 55.660 57.345 -0.240 0.000 1.223 777 W CB 1.358 30.687 29.460 -0.218 0.000 1.389 777 W HN 0.470 nan 8.180 nan 0.000 0.541 778 L N 3.186 123.999 121.223 -0.682 0.000 2.288 778 L HA 0.256 4.597 4.340 0.000 0.000 0.283 778 L C 0.686 177.274 176.870 -0.471 0.000 1.072 778 L CA -0.321 54.186 54.840 -0.555 0.000 0.862 778 L CB 0.336 41.941 42.059 -0.755 0.000 1.245 778 L HN 0.489 nan 8.230 nan 0.000 0.432 779 Q N 4.697 124.325 119.800 -0.287 0.000 2.549 779 Q HA -0.177 4.163 4.340 0.000 0.000 0.347 779 Q C -0.544 175.261 176.000 -0.326 0.000 1.081 779 Q CA 1.354 56.928 55.803 -0.382 0.000 1.093 779 Q CB -0.004 28.388 28.738 -0.577 0.000 1.067 779 Q HN 0.841 nan 8.270 nan 0.000 0.398 780 Y N -0.601 119.596 120.300 -0.171 0.000 4.912 780 Y HA -0.253 4.297 4.550 0.000 0.000 0.252 780 Y C 0.783 176.591 175.900 -0.152 0.000 0.965 780 Y CA -0.397 57.608 58.100 -0.160 0.000 1.978 780 Y CB -1.771 36.499 38.460 -0.316 0.000 1.477 780 Y HN 0.794 nan 8.280 nan 0.000 0.606 781 G N 0.846 109.477 108.800 -0.282 0.000 2.599 781 G HA2 0.556 4.516 3.960 0.000 0.000 0.264 781 G HA3 0.556 4.516 3.960 0.000 0.000 0.264 781 G C -0.434 174.526 174.900 0.100 0.000 1.200 781 G CA -0.213 44.500 45.100 -0.645 0.000 0.896 781 G HN 0.237 nan 8.290 nan 0.000 0.536 782 Q N -1.136 119.098 119.800 0.724 0.000 2.416 782 Q HA 0.595 4.935 4.340 0.000 0.000 0.281 782 Q C -1.426 175.078 176.000 0.841 0.000 1.067 782 Q CA -0.701 55.531 55.803 0.715 0.000 0.809 782 Q CB 2.930 31.942 28.738 0.458 0.000 1.418 782 Q HN 0.690 nan 8.270 nan 0.000 0.411 783 F N -1.869 118.217 119.950 0.226 0.000 2.628 783 F HA 0.610 5.137 4.527 0.000 0.000 0.309 783 F C -1.073 174.724 175.800 -0.006 0.000 1.108 783 F CA -1.365 56.693 58.000 0.096 0.000 0.971 783 F CB 1.321 40.351 39.000 0.050 0.000 1.279 783 F HN 0.039 nan 8.300 nan 0.000 0.441 784 K N 3.734 124.122 120.400 -0.020 0.000 2.234 784 K HA 0.436 4.756 4.320 0.000 0.000 0.282 784 K C -0.860 175.682 176.600 -0.096 0.000 1.039 784 K CA -0.398 55.803 56.287 -0.143 0.000 0.928 784 K CB 1.973 34.428 32.500 -0.076 0.000 1.039 784 K HN 0.757 nan 8.250 nan 0.000 0.470 785 L N 3.273 124.371 121.223 -0.208 0.000 2.257 785 L HA 0.221 4.561 4.340 0.000 0.000 0.290 785 L C 0.166 177.097 176.870 0.102 0.000 1.044 785 L CA -0.785 54.026 54.840 -0.049 0.000 0.810 785 L CB 0.920 42.975 42.059 -0.006 0.000 1.193 785 L HN 0.328 nan 8.230 nan 0.000 0.425 786 K N 3.765 124.218 120.400 0.088 0.000 2.267 786 K HA 0.548 4.868 4.320 0.000 0.000 0.282 786 K C -0.649 176.018 176.600 0.111 0.000 1.078 786 K CA -0.132 56.230 56.287 0.124 0.000 0.903 786 K CB 1.192 33.728 32.500 0.060 0.000 1.111 786 K HN 0.561 nan 8.250 nan 0.000 0.475 787 A N 3.505 126.423 122.820 0.164 0.000 2.303 787 A HA 0.571 4.892 4.320 0.000 0.000 0.320 787 A C -0.405 177.158 177.584 -0.035 0.000 1.192 787 A CA -0.626 51.373 52.037 -0.063 0.000 0.821 787 A CB 0.717 19.490 19.000 -0.378 0.000 1.188 787 A HN 0.843 nan 8.150 nan 0.000 0.492 788 S N 1.778 117.438 115.700 -0.066 0.000 2.745 788 S HA 0.911 5.381 4.470 0.000 0.000 0.292 788 S C 0.698 175.290 174.600 -0.014 0.000 1.127 788 S CA -0.046 58.173 58.200 0.032 0.000 1.007 788 S CB 0.707 63.927 63.200 0.034 0.000 1.165 788 S HN 2.649 nan 8.310 nan 0.000 0.544 789 G N -0.607 108.238 108.800 0.075 0.000 2.752 789 G HA2 0.346 4.306 3.960 0.000 0.000 0.234 789 G HA3 0.346 4.306 3.960 0.000 0.000 0.234 789 G C 0.614 175.579 174.900 0.107 0.000 1.367 789 G CA -0.029 45.120 45.100 0.081 0.000 0.879 789 G HN 2.661 nan 8.290 nan 0.000 0.563 790 G N -1.459 107.385 108.800 0.074 0.000 2.782 790 G HA2 0.224 4.184 3.960 0.000 0.000 0.228 790 G HA3 0.224 4.184 3.960 0.000 0.000 0.228 790 G C 0.447 175.105 174.900 -0.403 0.000 1.372 790 G CA 0.872 45.945 45.100 -0.045 0.000 0.862 790 G HN 2.439 nan 8.290 nan 0.000 0.547 791 D N -0.198 119.811 120.400 -0.652 0.000 2.378 791 D HA 0.359 4.999 4.640 0.000 0.000 0.227 791 D C 1.916 177.969 176.300 -0.411 0.000 1.012 791 D CA 1.609 55.091 54.000 -0.864 0.000 0.905 791 D CB -0.153 40.267 40.800 -0.634 0.000 0.895 791 D HN 2.154 nan 8.370 nan 0.000 0.532 792 G N 0.092 108.745 108.800 -0.246 0.000 2.383 792 G HA2 -0.296 3.664 3.960 0.000 0.000 0.229 792 G HA3 -0.296 3.664 3.960 0.000 0.000 0.229 792 G C 0.646 174.944 174.900 -1.004 0.000 1.089 792 G CA 0.324 45.182 45.100 -0.403 0.000 0.640 792 G HN 0.881 nan 8.290 nan 0.000 0.510 793 T N 0.397 114.577 114.554 -0.623 0.000 2.723 793 T HA 0.672 5.022 4.350 0.000 0.000 0.297 793 T C -0.229 174.248 174.700 -0.372 0.000 0.925 793 T CA -0.428 61.360 62.100 -0.521 0.000 1.030 793 T CB 0.694 69.410 68.868 -0.253 0.000 0.905 793 T HN 0.626 nan 8.240 nan 0.000 0.502 794 Y N 1.440 121.665 120.300 -0.124 0.000 2.598 794 Y HA 0.746 5.296 4.550 0.000 0.000 0.340 794 Y C 0.565 176.327 175.900 -0.230 0.000 1.038 794 Y CA -1.661 56.291 58.100 -0.247 0.000 1.100 794 Y CB 1.612 39.816 38.460 -0.427 0.000 1.281 794 Y HN 0.871 nan 8.280 nan 0.000 0.488 795 S N -0.550 115.040 115.700 -0.183 0.000 2.634 795 S HA 0.822 5.292 4.470 0.000 0.000 0.296 795 S C -1.752 172.648 174.600 -0.333 0.000 1.104 795 S CA -0.771 57.378 58.200 -0.085 0.000 0.920 795 S CB 1.457 64.663 63.200 0.011 0.000 1.111 795 S HN 0.583 nan 8.310 nan 0.000 0.493 796 W N -0.156 121.202 121.300 0.096 0.000 2.820 796 W HA 0.802 5.462 4.660 0.000 0.000 0.350 796 W C -0.849 175.785 176.519 0.191 0.000 1.116 796 W CA -0.719 56.695 57.345 0.114 0.000 1.146 796 W CB 0.847 30.348 29.460 0.068 0.000 1.433 796 W HN 0.840 nan 8.180 nan 0.000 0.561 797 Y N 0.307 120.761 120.300 0.257 0.000 2.656 797 Y HA 0.614 5.164 4.550 0.000 0.000 0.334 797 Y C -1.115 174.865 175.900 0.134 0.000 1.179 797 Y CA -1.319 56.870 58.100 0.149 0.000 1.050 797 Y CB 1.961 40.473 38.460 0.088 0.000 1.308 797 Y HN 0.392 nan 8.280 nan 0.000 0.456 798 S N 2.196 117.428 115.700 -0.780 0.000 2.546 798 S HA 0.372 4.842 4.470 0.000 0.000 0.272 798 S C -0.131 174.039 174.600 -0.718 0.000 1.140 798 S CA -0.620 57.276 58.200 -0.507 0.000 0.920 798 S CB 1.257 64.319 63.200 -0.230 0.000 1.083 798 S HN 0.760 nan 8.310 nan 0.000 0.476 799 E N 2.467 122.484 120.200 -0.304 0.000 2.023 799 E HA -0.054 4.296 4.350 0.000 0.000 0.196 799 E C 0.234 176.763 176.600 -0.117 0.000 1.003 799 E CA 1.056 57.373 56.400 -0.139 0.000 0.809 799 E CB -0.187 29.506 29.700 -0.011 0.000 0.755 799 E HN 0.504 nan 8.360 nan 0.000 0.449 800 N N 0.229 118.879 118.700 -0.084 0.000 2.417 800 N HA 0.130 4.870 4.740 0.000 0.000 0.274 800 N C 0.207 175.689 175.510 -0.047 0.000 0.987 800 N CA 0.020 53.044 53.050 -0.043 0.000 0.912 800 N CB 1.710 40.195 38.487 -0.002 0.000 1.177 800 N HN -0.136 nan 8.380 nan 0.000 0.490 801 T N 0.338 114.869 114.554 -0.037 0.000 2.809 801 T HA -0.133 4.217 4.350 0.000 0.000 0.260 801 T C 1.976 176.682 174.700 0.010 0.000 1.039 801 T CA 1.523 63.609 62.100 -0.024 0.000 1.141 801 T CB -0.218 68.641 68.868 -0.015 0.000 0.869 801 T HN 0.672 nan 8.240 nan 0.000 0.437 802 S N 1.366 117.078 115.700 0.020 0.000 2.413 802 S HA -0.187 4.283 4.470 0.000 0.000 0.237 802 S C 1.877 176.509 174.600 0.052 0.000 1.044 802 S CA 1.276 59.499 58.200 0.038 0.000 1.024 802 S CB -0.635 62.585 63.200 0.033 0.000 0.829 802 S HN 0.312 nan 8.310 nan 0.000 0.475 803 I N 1.657 122.257 120.570 0.049 0.000 2.385 803 I HA 0.449 4.619 4.170 0.000 0.000 0.244 803 I C 1.174 177.333 176.117 0.071 0.000 1.089 803 I CA 0.976 62.324 61.300 0.079 0.000 1.410 803 I CB -0.387 37.666 38.000 0.089 0.000 1.117 803 I HN 0.570 nan 8.210 nan 0.000 0.429 804 A N -1.317 121.523 122.820 0.033 0.000 2.577 804 A HA 0.679 4.999 4.320 0.000 0.000 0.297 804 A C -0.446 177.128 177.584 -0.016 0.000 1.060 804 A CA -0.486 51.559 52.037 0.013 0.000 0.697 804 A CB 0.608 19.607 19.000 -0.003 0.000 1.281 804 A HN -0.039 nan 8.150 nan 0.000 0.402 805 T N 0.369 114.909 114.554 -0.023 0.000 2.948 805 T HA 0.774 5.125 4.350 0.000 0.000 0.285 805 T C -0.907 173.740 174.700 -0.088 0.000 1.019 805 T CA -0.301 61.770 62.100 -0.047 0.000 1.013 805 T CB 1.604 70.454 68.868 -0.031 0.000 1.117 805 T HN 1.699 nan 8.240 nan 0.000 0.533 806 V N 1.945 121.807 119.914 -0.086 0.000 3.120 806 V HA 0.641 4.761 4.120 0.000 0.000 0.303 806 V C -2.033 173.999 176.094 -0.102 0.000 1.238 806 V CA -0.850 61.365 62.300 -0.142 0.000 1.008 806 V CB 2.421 34.171 31.823 -0.122 0.000 1.064 806 V HN 1.059 nan 8.190 nan 0.000 0.434 807 D N 4.121 124.413 120.400 -0.179 0.000 2.527 807 D HA 0.542 5.182 4.640 0.000 0.000 0.233 807 D C 0.897 177.097 176.300 -0.167 0.000 1.063 807 D CA 0.014 53.948 54.000 -0.110 0.000 0.880 807 D CB 1.958 42.702 40.800 -0.094 0.000 1.457 807 D HN 1.020 nan 8.370 nan 0.000 0.475 808 A N 1.742 124.569 122.820 0.012 0.000 2.211 808 A HA -0.306 4.014 4.320 0.000 0.000 0.225 808 A C 1.588 179.262 177.584 0.149 0.000 1.209 808 A CA 3.021 55.150 52.037 0.154 0.000 0.697 808 A CB -0.969 18.098 19.000 0.112 0.000 0.828 808 A HN 0.914 nan 8.150 nan 0.000 0.506 809 S N -3.543 112.057 115.700 -0.166 0.000 2.666 809 S HA 0.463 4.933 4.470 0.000 0.000 0.239 809 S C 0.978 175.257 174.600 -0.535 0.000 1.031 809 S CA 0.962 59.103 58.200 -0.098 0.000 1.015 809 S CB 0.084 63.247 63.200 -0.062 0.000 0.981 809 S HN 2.208 nan 8.310 nan 0.000 0.547 810 G N 1.601 109.524 108.800 -1.462 0.000 2.467 810 G HA2 -0.179 3.781 3.960 0.000 0.000 0.242 810 G HA3 -0.179 3.781 3.960 0.000 0.000 0.242 810 G C -0.464 173.962 174.900 -0.790 0.000 1.127 810 G CA -0.059 44.028 45.100 -1.689 0.000 0.924 810 G HN 0.712 nan 8.290 nan 0.000 0.499 811 K N 0.511 120.535 120.400 -0.627 0.000 2.450 811 K HA 0.660 4.980 4.320 0.000 0.000 0.257 811 K C -0.327 176.006 176.600 -0.445 0.000 0.953 811 K CA -0.769 55.267 56.287 -0.418 0.000 0.844 811 K CB 1.764 34.114 32.500 -0.249 0.000 1.103 811 K HN 0.089 nan 8.250 nan 0.000 0.429 812 V N 3.347 122.897 119.914 -0.606 0.000 2.435 812 V HA 0.371 4.491 4.120 0.000 0.000 0.290 812 V C -0.347 175.596 176.094 -0.251 0.000 1.030 812 V CA -0.562 61.403 62.300 -0.558 0.000 0.881 812 V CB 1.883 33.124 31.823 -0.970 0.000 0.983 812 V HN 0.824 nan 8.190 nan 0.000 0.445 813 T N 6.201 120.703 114.554 -0.087 0.000 2.786 813 T HA 0.568 4.919 4.350 0.000 0.000 0.283 813 T C -0.275 174.458 174.700 0.056 0.000 0.992 813 T CA -0.316 61.809 62.100 0.042 0.000 0.954 813 T CB 0.808 69.696 68.868 0.033 0.000 0.934 813 T HN 0.356 nan 8.240 nan 0.000 0.440 814 L N 3.950 125.212 121.223 0.066 0.000 2.380 814 L HA 0.376 4.716 4.340 0.000 0.000 0.273 814 L C 1.237 178.175 176.870 0.113 0.000 1.138 814 L CA -0.341 54.511 54.840 0.021 0.000 0.832 814 L CB 0.380 42.370 42.059 -0.115 0.000 1.124 814 L HN 0.631 nan 8.230 nan 0.000 0.454 815 N N 1.599 120.363 118.700 0.107 0.000 2.166 815 N HA 0.246 4.986 4.740 0.000 0.000 0.213 815 N C 0.258 175.812 175.510 0.073 0.000 1.222 815 N CA 0.175 53.320 53.050 0.157 0.000 0.900 815 N CB 2.052 40.629 38.487 0.150 0.000 1.055 815 N HN 0.773 nan 8.380 nan 0.000 0.515 816 G N 0.100 108.945 108.800 0.075 0.000 2.523 816 G HA2 0.210 4.170 3.960 0.000 0.000 0.291 816 G HA3 0.210 4.170 3.960 0.000 0.000 0.291 816 G C -1.760 173.228 174.900 0.146 0.000 1.450 816 G CA -0.545 44.595 45.100 0.066 0.000 0.790 816 G HN -0.092 nan 8.290 nan 0.000 0.496 817 K N 0.498 120.947 120.400 0.081 0.000 2.268 817 K HA 0.634 4.954 4.320 0.000 0.000 0.276 817 K C 0.018 176.635 176.600 0.029 0.000 1.080 817 K CA 0.145 56.461 56.287 0.048 0.000 0.910 817 K CB 0.556 33.022 32.500 -0.058 0.000 1.163 817 K HN 1.120 nan 8.250 nan 0.000 0.465 818 G N 1.331 110.184 108.800 0.088 0.000 2.490 818 G HA2 0.222 4.182 3.960 0.000 0.000 0.308 818 G HA3 0.222 4.182 3.960 0.000 0.000 0.308 818 G C -1.569 173.415 174.900 0.141 0.000 1.286 818 G CA -0.553 44.584 45.100 0.063 0.000 0.825 818 G HN 0.379 nan 8.290 nan 0.000 0.479 819 S N -1.323 114.437 115.700 0.101 0.000 2.503 819 S HA 0.829 5.299 4.470 0.000 0.000 0.301 819 S C -0.918 173.733 174.600 0.084 0.000 1.087 819 S CA -0.554 57.715 58.200 0.116 0.000 1.042 819 S CB 1.727 64.961 63.200 0.058 0.000 1.043 819 S HN 1.150 nan 8.310 nan 0.000 0.489 820 V N 3.005 122.960 119.914 0.069 0.000 3.120 820 V HA 0.566 4.686 4.120 0.000 0.000 0.303 820 V C -1.304 174.790 176.094 0.000 0.000 1.238 820 V CA -0.537 61.781 62.300 0.031 0.000 1.008 820 V CB 2.411 34.252 31.823 0.030 0.000 1.064 820 V HN 0.620 nan 8.190 nan 0.000 0.434 821 V N 5.886 125.805 119.914 0.010 0.000 2.394 821 V HA 0.532 4.652 4.120 0.000 0.000 0.282 821 V C -0.112 176.010 176.094 0.046 0.000 1.031 821 V CA -0.307 62.008 62.300 0.024 0.000 0.881 821 V CB 1.538 33.390 31.823 0.047 0.000 0.982 821 V HN 0.632 nan 8.190 nan 0.000 0.451 822 I N 5.852 126.475 120.570 0.089 0.000 2.354 822 I HA 0.403 4.573 4.170 0.000 0.000 0.292 822 I C 0.021 176.259 176.117 0.202 0.000 0.989 822 I CA -0.588 60.804 61.300 0.153 0.000 1.188 822 I CB 1.430 39.564 38.000 0.223 0.000 1.342 822 I HN 0.471 nan 8.210 nan 0.000 0.457 823 K N 5.843 126.376 120.400 0.222 0.000 2.263 823 K HA 0.621 4.941 4.320 0.000 0.000 0.272 823 K C -0.526 176.135 176.600 0.101 0.000 1.033 823 K CA -0.426 55.965 56.287 0.174 0.000 0.884 823 K CB 1.759 34.384 32.500 0.208 0.000 1.107 823 K HN 0.634 nan 8.250 nan 0.000 0.460 824 A N 2.654 125.445 122.820 -0.047 0.000 2.301 824 A HA 0.563 4.883 4.320 0.000 0.000 0.312 824 A C -0.490 176.920 177.584 -0.290 0.000 1.182 824 A CA -0.355 51.477 52.037 -0.342 0.000 0.826 824 A CB 0.908 19.584 19.000 -0.540 0.000 1.134 824 A HN 0.583 nan 8.150 nan 0.000 0.501 825 T N 1.623 115.985 114.554 -0.321 0.000 2.991 825 T HA 0.512 4.862 4.350 0.000 0.000 0.303 825 T C 0.094 174.703 174.700 -0.152 0.000 1.015 825 T CA -0.255 61.727 62.100 -0.196 0.000 1.007 825 T CB 1.350 70.148 68.868 -0.117 0.000 1.034 825 T HN 1.034 nan 8.240 nan 0.000 0.446 826 S N 1.672 117.312 115.700 -0.100 0.000 2.669 826 S HA 0.571 5.041 4.470 0.000 0.000 0.270 826 S C 1.670 176.254 174.600 -0.027 0.000 1.225 826 S CA -0.106 58.101 58.200 0.013 0.000 0.991 826 S CB 1.095 64.308 63.200 0.021 0.000 0.987 826 S HN 0.852 nan 8.310 nan 0.000 0.552 827 G N 0.348 109.124 108.800 -0.039 0.000 2.484 827 G HA2 -0.062 3.898 3.960 0.000 0.000 0.218 827 G HA3 -0.062 3.898 3.960 0.000 0.000 0.218 827 G C 0.626 175.507 174.900 -0.031 0.000 1.130 827 G CA 0.576 45.647 45.100 -0.047 0.000 0.784 827 G HN 0.948 nan 8.290 nan 0.000 0.543 828 D N 0.835 121.212 120.400 -0.038 0.000 3.085 828 D HA 0.074 4.714 4.640 0.000 0.000 0.243 828 D C -0.111 176.221 176.300 0.054 0.000 1.232 828 D CA -0.318 53.705 54.000 0.039 0.000 0.913 828 D CB 0.022 40.879 40.800 0.095 0.000 1.108 828 D HN -0.047 nan 8.370 nan 0.000 0.468 829 K N 0.629 121.041 120.400 0.019 0.000 3.003 829 K HA -0.240 4.080 4.320 0.000 0.000 0.257 829 K C -0.362 176.243 176.600 0.007 0.000 0.958 829 K CA 0.729 57.023 56.287 0.011 0.000 0.707 829 K CB -1.933 30.580 32.500 0.021 0.000 1.279 829 K HN 0.654 nan 8.250 nan 0.000 0.479 830 Q N -0.151 119.644 119.800 -0.008 0.000 2.331 830 Q HA 0.352 4.692 4.340 0.000 0.000 0.267 830 Q C -0.518 175.447 176.000 -0.059 0.000 1.006 830 Q CA -0.398 55.392 55.803 -0.021 0.000 0.818 830 Q CB 1.871 30.601 28.738 -0.014 0.000 1.276 830 Q HN 0.023 nan 8.270 nan 0.000 0.450 831 T N 2.104 116.628 114.554 -0.050 0.000 2.934 831 T HA 0.370 4.720 4.350 0.000 0.000 0.328 831 T C -0.350 174.322 174.700 -0.047 0.000 1.068 831 T CA -0.361 61.703 62.100 -0.061 0.000 1.018 831 T CB 0.785 69.629 68.868 -0.040 0.000 1.009 831 T HN 0.224 nan 8.240 nan 0.000 0.471 832 V N 2.359 122.229 119.914 -0.073 0.000 2.834 832 V HA 0.701 4.822 4.120 0.000 0.000 0.313 832 V C 0.302 176.398 176.094 0.003 0.000 1.060 832 V CA -0.598 61.679 62.300 -0.039 0.000 0.989 832 V CB 2.127 33.909 31.823 -0.070 0.000 1.041 832 V HN 0.831 nan 8.190 nan 0.000 0.459 833 S N 0.871 116.604 115.700 0.055 0.000 2.600 833 S HA 0.683 5.153 4.470 0.000 0.000 0.300 833 S C -1.511 173.212 174.600 0.205 0.000 1.087 833 S CA -0.458 57.811 58.200 0.116 0.000 0.965 833 S CB 1.677 64.936 63.200 0.098 0.000 1.089 833 S HN 0.682 nan 8.310 nan 0.000 0.496 834 Y N 1.662 122.008 120.300 0.078 0.000 2.386 834 Y HA 0.458 5.008 4.550 0.000 0.000 0.334 834 Y C -0.252 175.711 175.900 0.104 0.000 1.002 834 Y CA -0.803 57.355 58.100 0.095 0.000 1.068 834 Y CB 1.151 39.689 38.460 0.131 0.000 1.203 834 Y HN 0.705 nan 8.280 nan 0.000 0.443 835 T N 4.745 119.171 114.554 -0.212 0.000 2.845 835 T HA 0.534 4.884 4.350 0.000 0.000 0.288 835 T C -0.364 174.033 174.700 -0.506 0.000 0.980 835 T CA -0.664 61.284 62.100 -0.253 0.000 1.071 835 T CB 1.169 69.992 68.868 -0.075 0.000 0.941 835 T HN 0.532 nan 8.240 nan 0.000 0.487 836 I N 2.606 123.012 120.570 -0.273 0.000 2.347 836 I HA 0.282 4.452 4.170 0.000 0.000 0.283 836 I C 0.461 176.632 176.117 0.091 0.000 1.058 836 I CA -0.916 60.291 61.300 -0.154 0.000 1.202 836 I CB 0.651 38.600 38.000 -0.085 0.000 1.386 836 I HN 0.482 nan 8.210 nan 0.000 0.475 837 K N 4.520 124.986 120.400 0.109 0.000 2.368 837 K HA 0.405 4.725 4.320 0.000 0.000 0.282 837 K C 0.513 177.220 176.600 0.179 0.000 1.035 837 K CA -0.363 55.997 56.287 0.121 0.000 0.973 837 K CB 1.030 33.566 32.500 0.061 0.000 0.957 837 K HN 0.716 nan 8.250 nan 0.000 0.474 838 A N 5.818 128.661 122.820 0.038 0.000 2.587 838 A HA 0.043 4.363 4.320 0.000 0.000 0.235 838 A C -1.783 175.536 177.584 -0.442 0.000 1.044 838 A CA -0.723 51.204 52.037 -0.183 0.000 0.754 838 A CB -0.564 18.359 19.000 -0.127 0.000 0.968 838 A HN 0.502 nan 8.150 nan 0.000 0.509 839 P HA 0.100 nan 4.420 nan 0.000 0.274 839 P C 0.866 177.839 177.300 -0.545 0.000 1.237 839 P CA 0.211 62.688 63.100 -1.039 0.000 0.793 839 P CB 1.220 31.792 31.700 -1.881 0.000 0.977 840 S N 1.539 116.974 115.700 -0.442 0.000 2.402 840 S HA -0.073 4.397 4.470 0.000 0.000 0.229 840 S C 0.402 174.920 174.600 -0.137 0.000 1.021 840 S CA 0.765 58.814 58.200 -0.252 0.000 0.974 840 S CB -0.891 62.175 63.200 -0.223 0.000 0.800 840 S HN 0.616 nan 8.310 nan 0.000 0.484 841 Y N -1.421 118.733 120.300 -0.242 0.000 2.565 841 Y HA 0.699 5.249 4.550 0.000 0.000 0.330 841 Y C -1.092 174.676 175.900 -0.221 0.000 1.150 841 Y CA -1.929 56.055 58.100 -0.194 0.000 1.055 841 Y CB 0.669 39.059 38.460 -0.117 0.000 1.337 841 Y HN 0.166 nan 8.280 nan 0.000 0.457 842 M N 4.177 123.850 119.600 0.121 0.000 2.465 842 M HA 0.645 5.125 4.480 0.000 0.000 0.316 842 M C -2.047 174.302 176.300 0.082 0.000 1.121 842 M CA -1.041 54.294 55.300 0.058 0.000 0.934 842 M CB 1.748 34.328 32.600 -0.034 0.000 1.692 842 M HN 0.821 nan 8.290 nan 0.000 0.444 843 I N 4.687 125.287 120.570 0.050 0.000 2.315 843 I HA 0.328 4.498 4.170 0.000 0.000 0.291 843 I C -0.665 175.398 176.117 -0.090 0.000 1.006 843 I CA 0.140 61.434 61.300 -0.010 0.000 1.265 843 I CB 0.998 39.004 38.000 0.010 0.000 1.387 843 I HN 0.579 nan 8.210 nan 0.000 0.475 844 K N 4.993 125.342 120.400 -0.086 0.000 2.207 844 K HA 0.678 4.998 4.320 0.000 0.000 0.255 844 K C -1.286 175.284 176.600 -0.051 0.000 0.941 844 K CA -0.832 55.380 56.287 -0.126 0.000 0.825 844 K CB 2.327 34.760 32.500 -0.111 0.000 1.119 844 K HN 0.218 nan 8.250 nan 0.000 0.430 845 V N 2.973 122.872 119.914 -0.026 0.000 2.350 845 V HA 0.123 4.243 4.120 0.000 0.000 0.285 845 V C -0.425 175.733 176.094 0.106 0.000 1.014 845 V CA -0.483 61.850 62.300 0.054 0.000 0.831 845 V CB 1.355 33.223 31.823 0.075 0.000 1.000 845 V HN 0.787 nan 8.190 nan 0.000 0.433 846 D N 2.487 122.972 120.400 0.143 0.000 2.475 846 D HA 0.406 5.046 4.640 0.000 0.000 0.286 846 D C 0.573 177.032 176.300 0.264 0.000 1.205 846 D CA -0.461 53.635 54.000 0.160 0.000 1.092 846 D CB 0.647 41.511 40.800 0.108 0.000 1.147 846 D HN 0.646 nan 8.370 nan 0.000 0.575 847 K N -0.431 120.077 120.400 0.181 0.000 2.386 847 K HA 0.258 4.578 4.320 0.000 0.000 0.249 847 K C -0.406 176.213 176.600 0.032 0.000 1.055 847 K CA -0.518 55.857 56.287 0.147 0.000 0.930 847 K CB 0.243 32.776 32.500 0.054 0.000 1.230 847 K HN 0.226 nan 8.250 nan 0.000 0.507 848 Q N -0.493 119.206 119.800 -0.168 0.000 2.235 848 Q HA 0.566 4.906 4.340 0.000 0.000 0.250 848 Q C -1.094 174.825 176.000 -0.136 0.000 0.909 848 Q CA -0.705 54.906 55.803 -0.321 0.000 0.910 848 Q CB 1.871 30.344 28.738 -0.442 0.000 1.223 848 Q HN 0.669 nan 8.270 nan 0.000 0.432 849 A N 1.579 124.386 122.820 -0.022 0.000 2.583 849 A HA 0.438 4.758 4.320 0.000 0.000 0.292 849 A C -1.888 175.883 177.584 0.311 0.000 1.045 849 A CA -0.861 51.161 52.037 -0.026 0.000 0.672 849 A CB 0.425 19.410 19.000 -0.026 0.000 1.283 849 A HN 0.524 nan 8.150 nan 0.000 0.419 850 Y N 0.456 120.882 120.300 0.209 0.000 2.550 850 Y HA 0.186 4.736 4.550 0.000 0.000 0.343 850 Y C 1.722 177.605 175.900 -0.029 0.000 1.245 850 Y CA 0.638 58.887 58.100 0.247 0.000 1.462 850 Y CB -0.071 38.449 38.460 0.101 0.000 1.340 850 Y HN 0.849 nan 8.280 nan 0.000 0.604 851 Y N 1.985 121.969 120.300 -0.527 0.000 2.030 851 Y HA -0.388 4.162 4.550 0.000 0.000 0.272 851 Y C 2.221 177.763 175.900 -0.597 0.000 1.185 851 Y CA 2.762 60.004 58.100 -1.429 0.000 1.120 851 Y CB -0.595 36.935 38.460 -1.549 0.000 0.955 851 Y HN 0.678 nan 8.280 nan 0.000 0.495 852 A N -0.066 122.530 122.820 -0.373 0.000 1.873 852 A HA -0.325 3.995 4.320 0.000 0.000 0.218 852 A C 1.998 179.415 177.584 -0.279 0.000 1.193 852 A CA 2.325 54.187 52.037 -0.292 0.000 0.629 852 A CB -1.281 17.684 19.000 -0.058 0.000 0.826 852 A HN 0.651 nan 8.150 nan 0.000 0.447 853 D N -0.591 119.721 120.400 -0.147 0.000 2.350 853 D HA 0.102 4.742 4.640 0.000 0.000 0.216 853 D C 1.744 177.960 176.300 -0.141 0.000 0.968 853 D CA 1.136 55.070 54.000 -0.110 0.000 0.894 853 D CB -0.147 40.617 40.800 -0.060 0.000 0.909 853 D HN 0.351 nan 8.370 nan 0.000 0.520 854 A N -0.312 122.373 122.820 -0.225 0.000 1.975 854 A HA 0.037 4.357 4.320 0.000 0.000 0.215 854 A C 2.189 179.634 177.584 -0.232 0.000 1.170 854 A CA 0.770 52.709 52.037 -0.164 0.000 0.656 854 A CB -0.448 18.479 19.000 -0.122 0.000 0.821 854 A HN 0.298 nan 8.150 nan 0.000 0.449 855 M N 0.587 119.944 119.600 -0.404 0.000 2.139 855 M HA -0.198 4.282 4.480 0.000 0.000 0.260 855 M C 2.556 178.753 176.300 -0.172 0.000 1.078 855 M CA 2.437 57.543 55.300 -0.324 0.000 1.106 855 M CB -0.247 32.117 32.600 -0.393 0.000 1.275 855 M HN 0.554 nan 8.290 nan 0.000 0.425 856 S N 0.367 115.979 115.700 -0.147 0.000 2.392 856 S HA -0.227 4.243 4.470 0.000 0.000 0.232 856 S C 1.741 176.301 174.600 -0.067 0.000 1.041 856 S CA 1.894 60.040 58.200 -0.090 0.000 1.026 856 S CB -1.412 61.743 63.200 -0.075 0.000 0.845 856 S HN 0.605 nan 8.310 nan 0.000 0.465 857 I N 0.750 121.280 120.570 -0.066 0.000 2.286 857 I HA -0.157 4.013 4.170 0.000 0.000 0.248 857 I C 2.002 178.102 176.117 -0.029 0.000 1.115 857 I CA 0.975 62.253 61.300 -0.037 0.000 1.392 857 I CB -0.467 37.520 38.000 -0.021 0.000 1.065 857 I HN 0.425 nan 8.210 nan 0.000 0.418 858 c N 0.556 119.132 118.600 -0.040 0.000 2.697 858 c HA 0.119 4.689 4.570 0.000 0.000 0.267 858 c C 1.012 175.076 174.090 -0.043 0.000 1.278 858 c CA -0.405 55.904 56.329 -0.033 0.000 1.708 858 c CB -1.188 41.305 42.510 -0.028 0.000 1.860 858 c HN 0.463 nan 8.230 nan 0.000 0.589 859 K N 2.020 122.388 120.400 -0.053 0.000 3.150 859 K HA -0.222 4.098 4.320 0.000 0.000 0.267 859 K C 0.043 176.611 176.600 -0.053 0.000 1.028 859 K CA 0.693 56.950 56.287 -0.051 0.000 0.753 859 K CB -1.924 30.553 32.500 -0.037 0.000 1.288 859 K HN 0.700 nan 8.250 nan 0.000 0.473 860 N N -1.992 116.666 118.700 -0.070 0.000 2.965 860 N HA -0.211 4.529 4.740 0.000 0.000 0.232 860 N C 0.219 175.699 175.510 -0.049 0.000 0.913 860 N CA 1.564 54.577 53.050 -0.062 0.000 0.981 860 N CB -1.090 37.370 38.487 -0.046 0.000 1.077 860 N HN 0.441 nan 8.380 nan 0.000 0.589 861 L N 1.522 122.715 121.223 -0.049 0.000 2.855 861 L HA 0.215 4.555 4.340 0.000 0.000 0.245 861 L C 0.581 177.423 176.870 -0.047 0.000 1.276 861 L CA 0.142 54.952 54.840 -0.050 0.000 1.118 861 L CB -0.516 41.514 42.059 -0.049 0.000 1.444 861 L HN 0.057 nan 8.230 nan 0.000 0.440 862 L N 1.584 122.788 121.223 -0.032 0.000 2.395 862 L HA 0.263 4.604 4.340 0.000 0.000 0.269 862 L C -1.632 175.229 176.870 -0.015 0.000 1.133 862 L CA -1.936 52.906 54.840 0.003 0.000 0.812 862 L CB 0.087 42.176 42.059 0.049 0.000 1.125 862 L HN -0.009 nan 8.230 nan 0.000 0.452 863 P HA -0.096 nan 4.420 nan 0.000 0.253 863 P C 0.725 178.002 177.300 -0.039 0.000 1.159 863 P CA 0.267 63.322 63.100 -0.074 0.000 0.779 863 P CB 0.519 32.196 31.700 -0.038 0.000 0.745 864 S N 2.873 118.528 115.700 -0.075 0.000 2.389 864 S HA -0.161 4.309 4.470 0.000 0.000 0.231 864 S C 0.956 175.544 174.600 -0.020 0.000 1.052 864 S CA 1.624 59.800 58.200 -0.041 0.000 1.053 864 S CB -1.100 62.066 63.200 -0.057 0.000 0.886 864 S HN 0.672 nan 8.310 nan 0.000 0.456 865 T N -3.462 111.069 114.554 -0.038 0.000 2.754 865 T HA 0.438 4.788 4.350 0.000 0.000 0.296 865 T C 0.398 175.066 174.700 -0.054 0.000 1.205 865 T CA -0.315 61.769 62.100 -0.027 0.000 1.009 865 T CB 1.497 70.348 68.868 -0.029 0.000 1.368 865 T HN 0.076 nan 8.240 nan 0.000 0.509 866 Q N 0.246 120.009 119.800 -0.062 0.000 2.050 866 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 866 Q C 1.907 177.747 176.000 -0.266 0.000 0.980 866 Q CA 2.642 58.351 55.803 -0.156 0.000 0.840 866 Q CB -0.966 27.701 28.738 -0.117 0.000 0.898 866 Q HN 0.906 nan 8.270 nan 0.000 0.424 867 T N 0.046 114.506 114.554 -0.157 0.000 2.760 867 T HA -0.170 4.180 4.350 0.000 0.000 0.269 867 T C 1.885 176.536 174.700 -0.081 0.000 1.047 867 T CA 1.521 63.551 62.100 -0.116 0.000 1.139 867 T CB -0.702 68.141 68.868 -0.042 0.000 0.855 867 T HN 0.172 nan 8.240 nan 0.000 0.471 868 V N 1.514 121.378 119.914 -0.083 0.000 2.380 868 V HA -0.176 3.944 4.120 0.000 0.000 0.251 868 V C 2.492 178.582 176.094 -0.007 0.000 1.063 868 V CA 1.630 63.890 62.300 -0.067 0.000 1.055 868 V CB -0.863 30.843 31.823 -0.196 0.000 0.657 868 V HN 0.467 nan 8.190 nan 0.000 0.455 869 L N 0.393 121.554 121.223 -0.104 0.000 2.130 869 L HA -0.047 4.293 4.340 0.000 0.000 0.200 869 L C 2.829 179.692 176.870 -0.012 0.000 1.075 869 L CA 1.304 56.118 54.840 -0.044 0.000 0.768 869 L CB -0.868 41.164 42.059 -0.045 0.000 0.933 869 L HN 0.487 nan 8.230 nan 0.000 0.451 870 S N 0.208 115.716 115.700 -0.319 0.000 2.368 870 S HA -0.293 4.177 4.470 0.000 0.000 0.226 870 S C 1.561 176.259 174.600 0.162 0.000 1.044 870 S CA 1.924 60.111 58.200 -0.022 0.000 1.062 870 S CB -0.888 62.233 63.200 -0.131 0.000 0.931 870 S HN 0.350 nan 8.310 nan 0.000 0.440 871 D N 1.434 121.889 120.400 0.091 0.000 2.149 871 D HA -0.078 4.562 4.640 0.000 0.000 0.194 871 D C 1.875 178.277 176.300 0.171 0.000 1.001 871 D CA 1.225 55.294 54.000 0.116 0.000 0.849 871 D CB -0.362 40.507 40.800 0.115 0.000 0.939 871 D HN 0.303 nan 8.370 nan 0.000 0.449 872 I N -0.079 120.633 120.570 0.235 0.000 2.142 872 I HA -0.264 3.906 4.170 0.000 0.000 0.240 872 I C 2.149 178.479 176.117 0.355 0.000 1.078 872 I CA 1.167 62.650 61.300 0.306 0.000 1.343 872 I CB -0.802 37.361 38.000 0.273 0.000 1.046 872 I HN 0.121 nan 8.210 nan 0.000 0.405 873 Y N 2.165 122.599 120.300 0.224 0.000 2.165 873 Y HA -0.277 4.273 4.550 0.000 0.000 0.286 873 Y C 2.304 178.324 175.900 0.201 0.000 1.155 873 Y CA 1.730 59.969 58.100 0.232 0.000 1.164 873 Y CB -0.567 38.045 38.460 0.254 0.000 0.978 873 Y HN 0.247 nan 8.280 nan 0.000 0.513 874 D N -0.533 119.854 120.400 -0.022 0.000 2.104 874 D HA -0.181 4.459 4.640 0.000 0.000 0.194 874 D C 2.317 178.535 176.300 -0.136 0.000 0.994 874 D CA 1.901 55.812 54.000 -0.147 0.000 0.830 874 D CB -0.235 40.560 40.800 -0.010 0.000 0.959 874 D HN 0.384 nan 8.370 nan 0.000 0.452 875 S N -0.665 115.023 115.700 -0.020 0.000 2.371 875 S HA -0.114 4.356 4.470 0.000 0.000 0.224 875 S C 1.567 176.026 174.600 -0.234 0.000 1.029 875 S CA 0.790 58.921 58.200 -0.115 0.000 0.978 875 S CB -0.129 63.056 63.200 -0.025 0.000 0.833 875 S HN 0.393 nan 8.310 nan 0.000 0.466 876 W N 1.043 122.338 121.300 -0.010 0.000 2.993 876 W HA 0.478 5.138 4.660 0.000 0.000 0.290 876 W C 1.274 177.890 176.519 0.163 0.000 1.203 876 W CA 0.518 57.907 57.345 0.074 0.000 1.582 876 W CB -0.302 29.164 29.460 0.009 0.000 1.033 876 W HN 0.462 nan 8.180 nan 0.000 0.594 877 G N 1.051 109.950 108.800 0.165 0.000 2.725 877 G HA2 0.065 4.025 3.960 0.000 0.000 0.220 877 G HA3 0.065 4.025 3.960 0.000 0.000 0.220 877 G C -0.056 175.245 174.900 0.669 0.000 1.357 877 G CA -0.801 44.386 45.100 0.146 0.000 0.866 877 G HN 0.539 nan 8.290 nan 0.000 0.548 878 A N -0.086 123.139 122.820 0.674 0.000 2.546 878 A HA 0.688 5.008 4.320 0.000 0.000 0.243 878 A C 1.826 179.637 177.584 0.379 0.000 1.063 878 A CA 1.281 53.564 52.037 0.410 0.000 0.757 878 A CB 0.247 19.393 19.000 0.245 0.000 0.991 878 A HN 2.533 nan 8.150 nan 0.000 0.503 879 A N 2.805 125.750 122.820 0.208 0.000 1.858 879 A HA -0.237 4.083 4.320 0.000 0.000 0.216 879 A C 1.737 179.561 177.584 0.401 0.000 1.190 879 A CA 1.772 53.905 52.037 0.159 0.000 0.617 879 A CB -1.200 17.502 19.000 -0.497 0.000 0.827 879 A HN 1.080 nan 8.150 nan 0.000 0.443 880 N N -0.524 118.320 118.700 0.240 0.000 2.503 880 N HA -0.197 4.543 4.740 0.000 0.000 0.189 880 N C 1.324 176.955 175.510 0.200 0.000 1.048 880 N CA 1.144 54.342 53.050 0.247 0.000 0.905 880 N CB -0.252 38.316 38.487 0.134 0.000 0.951 880 N HN 0.482 nan 8.380 nan 0.000 0.446 881 K N -0.475 120.036 120.400 0.185 0.000 2.486 881 K HA -0.004 4.316 4.320 0.000 0.000 0.194 881 K C -0.417 176.063 176.600 -0.200 0.000 1.033 881 K CA 0.482 56.753 56.287 -0.027 0.000 1.004 881 K CB 0.086 32.526 32.500 -0.100 0.000 0.798 881 K HN 0.262 nan 8.250 nan 0.000 0.495 882 Y N -0.804 119.627 120.300 0.218 0.000 2.457 882 Y HA 0.100 4.650 4.550 0.000 0.000 0.333 882 Y C 1.691 177.676 175.900 0.143 0.000 1.119 882 Y CA -0.519 57.708 58.100 0.212 0.000 1.143 882 Y CB 1.589 40.234 38.460 0.308 0.000 1.230 882 Y HN -0.206 nan 8.280 nan 0.000 0.469 883 S N 0.214 116.027 115.700 0.188 0.000 2.380 883 S HA -0.297 4.173 4.470 0.000 0.000 0.229 883 S C 1.963 176.548 174.600 -0.026 0.000 1.050 883 S CA 1.902 60.130 58.200 0.048 0.000 1.100 883 S CB -0.494 62.703 63.200 -0.006 0.000 0.984 883 S HN 0.804 nan 8.310 nan 0.000 0.434 884 H N -0.650 118.286 119.070 -0.223 0.000 2.489 884 H HA -0.069 4.487 4.556 0.000 0.000 0.295 884 H C 0.507 175.569 175.328 -0.444 0.000 1.082 884 H CA 1.266 57.029 56.048 -0.475 0.000 1.295 884 H CB -0.033 29.219 29.762 -0.850 0.000 1.380 884 H HN 0.576 nan 8.280 nan 0.000 0.548 885 Y N -0.865 119.557 120.300 0.202 0.000 2.636 885 Y HA 0.176 4.726 4.550 0.000 0.000 0.260 885 Y C 2.133 178.081 175.900 0.079 0.000 1.177 885 Y CA -0.203 57.980 58.100 0.138 0.000 1.209 885 Y CB 0.618 39.161 38.460 0.138 0.000 1.166 885 Y HN 0.011 nan 8.280 nan 0.000 0.531 886 S N -0.069 115.718 115.700 0.145 0.000 2.419 886 S HA -0.217 4.253 4.470 0.000 0.000 0.233 886 S C 2.178 176.815 174.600 0.062 0.000 1.016 886 S CA 1.684 59.937 58.200 0.088 0.000 0.974 886 S CB -0.264 62.955 63.200 0.032 0.000 0.786 886 S HN 0.638 nan 8.310 nan 0.000 0.492 887 S N 0.468 116.200 115.700 0.054 0.000 2.496 887 S HA 0.185 4.655 4.470 0.000 0.000 0.224 887 S C 0.529 175.162 174.600 0.054 0.000 0.996 887 S CA -0.004 58.221 58.200 0.041 0.000 0.927 887 S CB -0.367 62.850 63.200 0.028 0.000 0.774 887 S HN 0.330 nan 8.310 nan 0.000 0.524 888 M N 2.495 122.140 119.600 0.075 0.000 2.209 888 M HA 0.419 4.899 4.480 0.000 0.000 0.355 888 M C 0.590 176.916 176.300 0.043 0.000 1.171 888 M CA -0.491 54.847 55.300 0.063 0.000 1.069 888 M CB 1.162 33.798 32.600 0.060 0.000 1.622 888 M HN -0.015 nan 8.290 nan 0.000 0.459 889 N N 0.218 118.935 118.700 0.029 0.000 2.415 889 N HA 0.044 4.784 4.740 0.000 0.000 0.176 889 N C -0.103 175.401 175.510 -0.009 0.000 1.042 889 N CA 0.371 53.428 53.050 0.011 0.000 0.902 889 N CB 0.611 39.103 38.487 0.008 0.000 0.986 889 N HN 0.602 nan 8.380 nan 0.000 0.447 890 S N -0.270 115.427 115.700 -0.005 0.000 2.541 890 S HA 0.655 5.125 4.470 0.000 0.000 0.271 890 S C -1.653 172.934 174.600 -0.022 0.000 1.133 890 S CA -0.642 57.540 58.200 -0.030 0.000 0.876 890 S CB 1.030 64.217 63.200 -0.022 0.000 1.105 890 S HN 0.005 nan 8.310 nan 0.000 0.470 891 I N 3.568 124.095 120.570 -0.071 0.000 2.603 891 I HA 0.195 4.366 4.170 0.000 0.000 0.276 891 I C -0.626 175.458 176.117 -0.054 0.000 1.133 891 I CA -0.367 60.883 61.300 -0.084 0.000 1.070 891 I CB 1.869 39.719 38.000 -0.250 0.000 1.215 891 I HN 0.492 nan 8.210 nan 0.000 0.487 892 T N 4.448 119.018 114.554 0.026 0.000 2.780 892 T HA 0.666 5.016 4.350 0.000 0.000 0.294 892 T C 0.226 174.888 174.700 -0.063 0.000 0.949 892 T CA -0.355 61.702 62.100 -0.072 0.000 1.074 892 T CB 1.556 70.342 68.868 -0.136 0.000 0.910 892 T HN 0.607 nan 8.240 nan 0.000 0.501 893 A N 2.920 125.696 122.820 -0.073 0.000 2.384 893 A HA 0.778 5.098 4.320 0.000 0.000 0.312 893 A C -1.239 176.336 177.584 -0.014 0.000 1.113 893 A CA -1.119 50.900 52.037 -0.030 0.000 0.779 893 A CB 0.991 20.041 19.000 0.083 0.000 1.307 893 A HN 0.876 nan 8.150 nan 0.000 0.436 894 W N 0.378 121.768 121.300 0.151 0.000 2.303 894 W HA 0.593 5.253 4.660 0.000 0.000 0.334 894 W C -0.205 176.404 176.519 0.151 0.000 1.197 894 W CA -0.194 57.259 57.345 0.179 0.000 1.262 894 W CB 0.794 30.422 29.460 0.280 0.000 1.153 894 W HN 0.375 nan 8.180 nan 0.000 0.596 895 I N 1.729 122.551 120.570 0.420 0.000 2.648 895 I HA 0.207 4.377 4.170 0.000 0.000 0.304 895 I C 0.334 176.609 176.117 0.263 0.000 1.009 895 I CA -1.522 59.922 61.300 0.240 0.000 1.114 895 I CB 1.460 39.549 38.000 0.148 0.000 1.293 895 I HN 0.284 nan 8.210 nan 0.000 0.449 896 K N 3.673 124.181 120.400 0.180 0.000 2.494 896 K HA 0.034 4.354 4.320 0.000 0.000 0.273 896 K C -0.336 176.310 176.600 0.078 0.000 0.970 896 K CA 0.005 56.406 56.287 0.190 0.000 0.963 896 K CB 0.427 32.985 32.500 0.097 0.000 0.913 896 K HN 0.695 nan 8.250 nan 0.000 0.502 897 Q N 1.298 121.092 119.800 -0.011 0.000 2.230 897 Q HA 0.257 4.597 4.340 0.000 0.000 0.253 897 Q C -0.642 175.305 176.000 -0.087 0.000 0.919 897 Q CA -0.940 54.736 55.803 -0.212 0.000 0.908 897 Q CB 1.456 29.821 28.738 -0.621 0.000 1.245 897 Q HN 0.666 nan 8.270 nan 0.000 0.437 898 T N -0.877 113.629 114.554 -0.080 0.000 2.849 898 T HA 0.134 4.484 4.350 0.000 0.000 0.284 898 T C 1.336 176.007 174.700 -0.050 0.000 1.004 898 T CA -0.174 61.898 62.100 -0.046 0.000 1.021 898 T CB 1.263 70.110 68.868 -0.034 0.000 1.013 898 T HN 0.829 nan 8.240 nan 0.000 0.527 899 S N 1.158 116.839 115.700 -0.032 0.000 2.370 899 S HA -0.206 4.264 4.470 0.000 0.000 0.226 899 S C 2.149 176.729 174.600 -0.034 0.000 1.033 899 S CA 1.561 59.744 58.200 -0.029 0.000 1.011 899 S CB -1.388 61.800 63.200 -0.019 0.000 0.852 899 S HN 0.947 nan 8.310 nan 0.000 0.457 900 S N 2.191 117.871 115.700 -0.033 0.000 2.345 900 S HA -0.107 4.363 4.470 0.000 0.000 0.220 900 S C 1.839 176.412 174.600 -0.044 0.000 1.031 900 S CA 1.039 59.220 58.200 -0.032 0.000 0.996 900 S CB -0.902 62.283 63.200 -0.025 0.000 0.882 900 S HN 0.690 nan 8.310 nan 0.000 0.445 901 E N 1.214 121.380 120.200 -0.057 0.000 2.065 901 E HA -0.257 4.093 4.350 0.000 0.000 0.201 901 E C 2.383 178.927 176.600 -0.093 0.000 1.016 901 E CA 1.389 57.742 56.400 -0.078 0.000 0.818 901 E CB -0.320 29.317 29.700 -0.106 0.000 0.749 901 E HN 0.480 nan 8.360 nan 0.000 0.453 902 Q N 1.394 121.132 119.800 -0.103 0.000 2.118 902 Q HA -0.276 4.064 4.340 0.000 0.000 0.211 902 Q C 2.084 178.048 176.000 -0.061 0.000 0.998 902 Q CA 1.721 57.469 55.803 -0.091 0.000 0.872 902 Q CB -0.223 28.478 28.738 -0.061 0.000 0.925 902 Q HN 0.252 nan 8.270 nan 0.000 0.414 903 R N -0.021 120.451 120.500 -0.047 0.000 2.112 903 R HA -0.133 4.208 4.340 0.000 0.000 0.242 903 R C 2.014 178.294 176.300 -0.034 0.000 1.137 903 R CA 1.845 57.924 56.100 -0.034 0.000 0.944 903 R CB -0.321 29.963 30.300 -0.027 0.000 0.857 903 R HN 0.360 nan 8.270 nan 0.000 0.435 904 S N -0.713 114.964 115.700 -0.038 0.000 2.618 904 S HA 0.223 4.693 4.470 0.000 0.000 0.242 904 S C 0.762 175.338 174.600 -0.039 0.000 0.972 904 S CA 0.068 58.248 58.200 -0.033 0.000 1.004 904 S CB 0.793 63.977 63.200 -0.027 0.000 0.778 904 S HN 0.539 nan 8.310 nan 0.000 0.459 905 G N 0.617 109.387 108.800 -0.050 0.000 2.323 905 G HA2 -0.182 3.778 3.960 0.000 0.000 0.292 905 G HA3 -0.182 3.778 3.960 0.000 0.000 0.292 905 G C 0.066 174.924 174.900 -0.069 0.000 1.040 905 G CA 0.452 45.517 45.100 -0.058 0.000 0.942 905 G HN 1.645 nan 8.290 nan 0.000 0.506 906 V N -4.670 115.186 119.914 -0.098 0.000 3.181 906 V HA 1.000 5.120 4.120 0.000 0.000 0.307 906 V C -0.077 175.906 176.094 -0.185 0.000 1.310 906 V CA -0.121 62.125 62.300 -0.090 0.000 1.067 906 V CB 1.655 33.461 31.823 -0.029 0.000 1.081 906 V HN 1.596 nan 8.190 nan 0.000 0.453 907 S N -0.329 115.308 115.700 -0.104 0.000 2.587 907 S HA 0.743 5.213 4.470 0.000 0.000 0.269 907 S C -0.579 174.075 174.600 0.090 0.000 1.154 907 S CA 0.124 58.247 58.200 -0.129 0.000 0.824 907 S CB 1.714 64.660 63.200 -0.424 0.000 1.118 907 S HN 2.334 nan 8.310 nan 0.000 0.462 908 S N 1.024 116.782 115.700 0.098 0.000 2.713 908 S HA 0.877 5.347 4.470 0.000 0.000 0.283 908 S C -0.130 174.588 174.600 0.197 0.000 1.161 908 S CA -0.044 58.232 58.200 0.126 0.000 0.999 908 S CB 1.167 64.416 63.200 0.081 0.000 1.039 908 S HN 1.404 nan 8.310 nan 0.000 0.548 909 T N -1.360 113.270 114.554 0.127 0.000 2.900 909 T HA 0.587 4.937 4.350 0.000 0.000 0.303 909 T C -1.555 173.217 174.700 0.119 0.000 1.142 909 T CA -0.645 61.513 62.100 0.096 0.000 1.007 909 T CB 1.250 70.073 68.868 -0.075 0.000 1.156 909 T HN 0.776 nan 8.240 nan 0.000 0.490 910 Y N 2.134 122.425 120.300 -0.015 0.000 2.446 910 Y HA 0.630 5.180 4.550 0.000 0.000 0.345 910 Y C -0.625 175.240 175.900 -0.058 0.000 0.984 910 Y CA -1.203 56.881 58.100 -0.027 0.000 1.058 910 Y CB 1.937 40.395 38.460 -0.004 0.000 1.220 910 Y HN 0.873 nan 8.280 nan 0.000 0.455 911 N N 5.671 123.948 118.700 -0.706 0.000 2.421 911 N HA 0.211 4.951 4.740 0.000 0.000 0.285 911 N C 0.227 175.358 175.510 -0.632 0.000 1.027 911 N CA -0.138 52.607 53.050 -0.507 0.000 0.918 911 N CB 1.342 39.600 38.487 -0.383 0.000 1.152 911 N HN 0.992 nan 8.380 nan 0.000 0.485 912 L N 2.824 123.858 121.223 -0.314 0.000 2.291 912 L HA -0.044 4.296 4.340 0.000 0.000 0.214 912 L C 1.152 177.867 176.870 -0.258 0.000 1.120 912 L CA 0.720 55.431 54.840 -0.216 0.000 0.799 912 L CB -0.016 41.947 42.059 -0.159 0.000 0.925 912 L HN 0.552 nan 8.230 nan 0.000 0.446 913 I N -1.108 119.303 120.570 -0.265 0.000 2.947 913 I HA -0.098 4.072 4.170 0.000 0.000 0.263 913 I C 2.488 178.436 176.117 -0.281 0.000 1.130 913 I CA 1.280 62.464 61.300 -0.194 0.000 1.448 913 I CB -0.360 37.580 38.000 -0.100 0.000 1.222 913 I HN 0.146 nan 8.210 nan 0.000 0.453 914 T N -2.629 111.745 114.554 -0.301 0.000 3.044 914 T HA 0.099 4.449 4.350 0.000 0.000 0.250 914 T C 1.080 175.546 174.700 -0.390 0.000 1.081 914 T CA 0.582 62.516 62.100 -0.276 0.000 1.040 914 T CB 0.035 68.792 68.868 -0.186 0.000 0.962 914 T HN 0.346 nan 8.240 nan 0.000 0.506 915 Q N -0.020 119.405 119.800 -0.625 0.000 2.151 915 Q HA -0.276 4.064 4.340 0.000 0.000 0.161 915 Q C 0.366 176.007 176.000 -0.598 0.000 0.610 915 Q CA 1.239 56.537 55.803 -0.842 0.000 1.451 915 Q CB -2.493 25.976 28.738 -0.448 0.000 1.538 915 Q HN 0.696 nan 8.270 nan 0.000 0.864 916 N N 3.071 121.560 118.700 -0.351 0.000 2.292 916 N HA -0.005 4.735 4.740 0.000 0.000 0.284 916 N C -2.127 173.283 175.510 -0.167 0.000 1.387 916 N CA -0.285 52.650 53.050 -0.191 0.000 0.961 916 N CB 0.611 39.011 38.487 -0.145 0.000 1.356 916 N HN 0.227 nan 8.380 nan 0.000 0.491 917 P HA 0.130 nan 4.420 nan 0.000 0.272 917 P C -0.985 176.330 177.300 0.024 0.000 1.230 917 P CA -0.404 62.739 63.100 0.072 0.000 0.788 917 P CB 1.051 32.851 31.700 0.166 0.000 0.949 918 L N 2.793 124.039 121.223 0.039 0.000 2.639 918 L HA 0.481 4.821 4.340 0.000 0.000 0.264 918 L C -2.735 174.156 176.870 0.034 0.000 0.948 918 L CA -1.909 52.941 54.840 0.018 0.000 0.912 918 L CB 2.229 44.280 42.059 -0.014 0.000 1.294 918 L HN 0.249 nan 8.230 nan 0.000 0.412 919 P HA 0.295 nan 4.420 nan 0.000 0.282 919 P C -0.096 177.221 177.300 0.028 0.000 1.287 919 P CA 0.092 63.210 63.100 0.030 0.000 0.792 919 P CB 0.742 32.455 31.700 0.022 0.000 1.163 920 G N -0.646 108.168 108.800 0.024 0.000 2.144 920 G HA2 -0.102 3.858 3.960 0.000 0.000 0.251 920 G HA3 -0.102 3.858 3.960 0.000 0.000 0.251 920 G C -0.184 174.738 174.900 0.037 0.000 0.780 920 G CA -0.122 44.990 45.100 0.021 0.000 1.183 920 G HN 0.402 nan 8.290 nan 0.000 0.345 921 V N 2.564 122.521 119.914 0.073 0.000 2.417 921 V HA 0.270 4.390 4.120 0.000 0.000 0.291 921 V C 0.655 176.840 176.094 0.152 0.000 1.024 921 V CA -1.212 61.158 62.300 0.117 0.000 0.861 921 V CB 1.826 33.752 31.823 0.172 0.000 0.985 921 V HN 0.605 nan 8.190 nan 0.000 0.436 922 N N 2.328 121.095 118.700 0.112 0.000 2.440 922 N HA 0.090 4.830 4.740 0.000 0.000 0.265 922 N C 1.329 176.938 175.510 0.165 0.000 1.239 922 N CA 0.015 53.114 53.050 0.081 0.000 0.909 922 N CB 1.421 39.923 38.487 0.026 0.000 1.066 922 N HN 0.655 nan 8.380 nan 0.000 0.474 923 V N 1.263 121.216 119.914 0.066 0.000 2.313 923 V HA -0.282 3.838 4.120 0.000 0.000 0.253 923 V C 0.902 177.041 176.094 0.075 0.000 1.070 923 V CA 1.569 63.881 62.300 0.020 0.000 1.057 923 V CB -0.383 31.405 31.823 -0.058 0.000 0.653 923 V HN 0.648 nan 8.190 nan 0.000 0.450 924 N N 0.470 119.089 118.700 -0.135 0.000 2.466 924 N HA 0.185 4.925 4.740 0.000 0.000 0.251 924 N C 0.237 175.423 175.510 -0.540 0.000 1.164 924 N CA 0.302 52.956 53.050 -0.660 0.000 0.888 924 N CB 0.190 38.242 38.487 -0.725 0.000 1.177 924 N HN 0.561 nan 8.380 nan 0.000 0.498 925 T N 1.309 115.870 114.554 0.012 0.000 2.913 925 T HA 0.428 4.778 4.350 0.000 0.000 0.287 925 T C -2.243 172.622 174.700 0.276 0.000 1.008 925 T CA -1.200 60.957 62.100 0.095 0.000 1.067 925 T CB 1.570 70.505 68.868 0.112 0.000 0.996 925 T HN 0.057 nan 8.240 nan 0.000 0.513 926 P HA 0.536 nan 4.420 nan 0.000 0.289 926 P C -0.598 176.714 177.300 0.019 0.000 1.300 926 P CA -0.763 62.459 63.100 0.203 0.000 0.828 926 P CB 0.414 32.217 31.700 0.172 0.000 1.235 927 N N -2.985 115.674 118.700 -0.068 0.000 2.818 927 N HA -0.091 4.649 4.740 0.000 0.000 0.250 927 N C -1.214 174.144 175.510 -0.254 0.000 1.108 927 N CA 0.428 53.382 53.050 -0.161 0.000 0.745 927 N CB -1.591 36.849 38.487 -0.079 0.000 1.104 927 N HN 0.036 nan 8.380 nan 0.000 0.557 928 V N 0.971 120.694 119.914 -0.319 0.000 2.487 928 V HA 0.404 4.524 4.120 0.000 0.000 0.298 928 V C -0.176 175.694 176.094 -0.374 0.000 1.028 928 V CA -0.734 61.292 62.300 -0.456 0.000 0.860 928 V CB 1.012 32.256 31.823 -0.966 0.000 0.991 928 V HN 0.054 nan 8.190 nan 0.000 0.427 929 Y N 2.290 122.492 120.300 -0.164 0.000 2.316 929 Y HA 0.562 5.112 4.550 0.000 0.000 0.331 929 Y C 0.847 176.794 175.900 0.079 0.000 1.083 929 Y CA -0.329 57.761 58.100 -0.015 0.000 1.206 929 Y CB 1.210 39.667 38.460 -0.005 0.000 1.195 929 Y HN 0.731 nan 8.280 nan 0.000 0.497 930 A N 4.168 127.167 122.820 0.299 0.000 2.410 930 A HA 0.478 4.798 4.320 0.000 0.000 0.292 930 A C -0.666 177.043 177.584 0.208 0.000 1.232 930 A CA -0.472 51.746 52.037 0.302 0.000 0.893 930 A CB -0.613 18.502 19.000 0.191 0.000 1.131 930 A HN 0.553 nan 8.150 nan 0.000 0.530 931 V N 3.455 123.480 119.914 0.185 0.000 2.328 931 V HA 0.138 4.258 4.120 0.000 0.000 0.278 931 V C 0.109 176.235 176.094 0.053 0.000 1.021 931 V CA -0.791 61.570 62.300 0.102 0.000 0.838 931 V CB 0.593 32.465 31.823 0.082 0.000 0.999 931 V HN 0.910 nan 8.190 nan 0.000 0.447 932 c N 5.024 123.636 118.600 0.020 0.000 2.576 932 c HA 0.320 4.890 4.570 0.000 0.000 0.401 932 c C 0.851 174.916 174.090 -0.042 0.000 1.314 932 c CA -0.756 55.566 56.329 -0.012 0.000 1.855 932 c CB 0.192 42.692 42.510 -0.016 0.000 2.537 932 c HN 0.637 nan 8.230 nan 0.000 0.578 933 V N 6.072 125.945 119.914 -0.069 0.000 2.299 933 V HA 0.111 4.231 4.120 0.000 0.000 0.255 933 V C 0.658 176.699 176.094 -0.089 0.000 1.100 933 V CA 0.288 62.512 62.300 -0.126 0.000 0.938 933 V CB -0.438 31.259 31.823 -0.210 0.000 1.139 933 V HN 0.814 nan 8.190 nan 0.000 0.490 934 E N 0.000 120.173 120.200 -0.046 0.000 2.725 934 E HA 0.000 4.350 4.350 0.000 0.000 0.291 934 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 934 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 934 E HN 0.000 nan 8.360 nan 0.000 0.440