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 3ncx_1_B 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 LITQYPLPGV 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 0.000 175.499 175.800 -0.502 0.000 0.967 752 F CA 0.000 57.681 58.000 -0.531 0.000 1.383 752 F CB 0.000 38.690 39.000 -0.518 0.000 1.145 753 F N 1.035 121.042 119.950 0.094 0.000 2.458 753 F HA 0.476 5.002 4.527 -0.001 0.000 0.330 753 F C 0.733 176.544 175.800 0.017 0.000 1.082 753 F CA -1.059 56.984 58.000 0.071 0.000 0.995 753 F CB 0.404 39.443 39.000 0.065 0.000 1.170 753 F HN -0.180 nan 8.300 nan 0.000 0.478 754 D N 0.306 120.841 120.400 0.225 0.000 2.411 754 D HA 0.069 4.708 4.640 -0.001 0.000 0.251 754 D C -0.245 176.126 176.300 0.119 0.000 1.201 754 D CA -0.323 53.749 54.000 0.119 0.000 0.996 754 D CB 0.628 41.487 40.800 0.097 0.000 1.101 754 D HN 0.616 nan 8.370 nan 0.000 0.504 755 E N 0.248 120.493 120.200 0.074 0.000 2.373 755 E HA 0.152 4.501 4.350 -0.001 0.000 0.267 755 E C -0.592 176.044 176.600 0.061 0.000 1.032 755 E CA -0.627 55.809 56.400 0.060 0.000 0.889 755 E CB 0.656 30.379 29.700 0.039 0.000 0.984 755 E HN 0.140 nan 8.360 nan 0.000 0.425 756 L N 4.569 125.821 121.223 0.049 0.000 2.395 756 L HA 0.312 4.651 4.340 -0.001 0.000 0.269 756 L C -0.662 176.213 176.870 0.008 0.000 1.133 756 L CA 0.352 55.213 54.840 0.035 0.000 0.812 756 L CB 0.514 42.586 42.059 0.021 0.000 1.125 756 L HN 0.594 nan 8.230 nan 0.000 0.452 757 K N 4.285 124.673 120.400 -0.020 0.000 2.607 757 K HA 0.416 4.735 4.320 -0.001 0.000 0.287 757 K C -1.866 174.713 176.600 -0.035 0.000 0.996 757 K CA -0.706 55.575 56.287 -0.010 0.000 0.876 757 K CB 1.226 33.736 32.500 0.016 0.000 1.496 757 K HN 0.365 nan 8.250 nan 0.000 0.415 758 I N 1.881 122.469 120.570 0.029 0.000 2.382 758 I HA 0.169 4.338 4.170 -0.001 0.000 0.285 758 I C -0.091 176.076 176.117 0.084 0.000 1.007 758 I CA -0.451 60.887 61.300 0.064 0.000 1.142 758 I CB 1.141 39.237 38.000 0.161 0.000 1.289 758 I HN 0.659 nan 8.210 nan 0.000 0.453 759 D N 4.235 124.660 120.400 0.041 0.000 2.525 759 D HA -0.108 4.531 4.640 -0.001 0.000 0.235 759 D C 1.011 177.346 176.300 0.058 0.000 1.137 759 D CA 0.739 54.761 54.000 0.038 0.000 0.868 759 D CB 0.904 41.712 40.800 0.013 0.000 1.180 759 D HN 0.471 nan 8.370 nan 0.000 0.465 760 N N 1.940 120.691 118.700 0.084 0.000 2.409 760 N HA -0.063 4.676 4.740 -0.001 0.000 0.179 760 N C -0.201 175.350 175.510 0.069 0.000 1.032 760 N CA 0.617 53.748 53.050 0.135 0.000 0.898 760 N CB 0.250 38.801 38.487 0.107 0.000 0.971 760 N HN 0.291 nan 8.380 nan 0.000 0.441 761 K N 0.262 120.670 120.400 0.014 0.000 2.276 761 K HA 0.266 4.585 4.320 -0.001 0.000 0.283 761 K C -0.833 175.733 176.600 -0.056 0.000 1.044 761 K CA -0.332 55.940 56.287 -0.025 0.000 0.944 761 K CB 1.899 34.386 32.500 -0.022 0.000 1.012 761 K HN -0.164 nan 8.250 nan 0.000 0.472 762 V N 1.471 121.328 119.914 -0.094 0.000 2.881 762 V HA 0.151 4.270 4.120 -0.001 0.000 0.316 762 V C -0.460 175.594 176.094 -0.066 0.000 1.070 762 V CA -0.821 61.418 62.300 -0.102 0.000 0.976 762 V CB 1.883 33.594 31.823 -0.187 0.000 1.038 762 V HN 0.701 nan 8.190 nan 0.000 0.446 763 D N 2.450 122.841 120.400 -0.014 0.000 2.485 763 D HA 0.295 4.934 4.640 -0.001 0.000 0.221 763 D C -0.001 176.334 176.300 0.058 0.000 1.112 763 D CA -0.407 53.592 54.000 -0.001 0.000 0.911 763 D CB 0.170 40.965 40.800 -0.008 0.000 1.019 763 D HN 0.239 nan 8.370 nan 0.000 0.516 764 I N 4.382 124.968 120.570 0.026 0.000 2.752 764 I HA -0.096 4.073 4.170 -0.001 0.000 0.287 764 I C 1.573 177.770 176.117 0.133 0.000 1.188 764 I CA -0.088 61.276 61.300 0.107 0.000 1.427 764 I CB 0.379 38.355 38.000 -0.040 0.000 1.365 764 I HN 0.455 nan 8.210 nan 0.000 0.585 765 I N 4.431 125.159 120.570 0.263 0.000 2.429 765 I HA -0.019 4.150 4.170 -0.001 0.000 0.247 765 I C 2.432 178.459 176.117 -0.150 0.000 1.099 765 I CA 1.265 62.611 61.300 0.076 0.000 1.422 765 I CB -1.479 36.592 38.000 0.119 0.000 1.112 765 I HN 0.721 nan 8.210 nan 0.000 0.430 766 G N 2.261 110.876 108.800 -0.308 0.000 2.586 766 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.218 766 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.218 766 G C 0.624 175.414 174.900 -0.183 0.000 1.216 766 G CA 1.122 45.945 45.100 -0.461 0.000 0.786 766 G HN 0.592 nan 8.290 nan 0.000 0.583 767 N N -0.860 117.799 118.700 -0.069 0.000 2.502 767 N HA 0.306 5.045 4.740 -0.001 0.000 0.280 767 N C -0.121 175.361 175.510 -0.046 0.000 1.223 767 N CA -0.768 52.242 53.050 -0.067 0.000 0.966 767 N CB 0.572 39.020 38.487 -0.065 0.000 1.203 767 N HN -0.066 nan 8.380 nan 0.000 0.565 768 N N -0.641 118.034 118.700 -0.042 0.000 2.376 768 N HA 0.146 4.886 4.740 -0.001 0.000 0.249 768 N C -0.806 174.681 175.510 -0.038 0.000 1.140 768 N CA -0.151 52.879 53.050 -0.034 0.000 0.870 768 N CB 0.073 38.542 38.487 -0.029 0.000 1.124 768 N HN 0.325 nan 8.380 nan 0.000 0.505 769 V N 1.256 121.139 119.914 -0.052 0.000 2.655 769 V HA 0.089 4.208 4.120 -0.001 0.000 0.300 769 V C 1.087 177.137 176.094 -0.074 0.000 1.044 769 V CA -0.013 62.247 62.300 -0.066 0.000 1.095 769 V CB 1.155 32.923 31.823 -0.092 0.000 0.952 769 V HN 0.135 nan 8.190 nan 0.000 0.485 770 R N 3.250 123.712 120.500 -0.064 0.000 2.477 770 R HA 0.520 4.859 4.340 -0.001 0.000 0.285 770 R C -0.083 176.177 176.300 -0.067 0.000 1.415 770 R CA 0.051 56.114 56.100 -0.062 0.000 1.446 770 R CB 0.847 31.124 30.300 -0.039 0.000 1.110 770 R HN 0.928 nan 8.270 nan 0.000 0.590 771 G N 1.131 109.874 108.800 -0.096 0.000 3.222 771 G HA2 0.244 4.203 3.960 -0.001 0.000 0.263 771 G HA3 0.244 4.203 3.960 -0.001 0.000 0.263 771 G C -0.913 173.923 174.900 -0.106 0.000 1.312 771 G CA -0.684 44.363 45.100 -0.088 0.000 0.934 771 G HN 0.475 nan 8.290 nan 0.000 0.577 772 E N -0.610 119.537 120.200 -0.088 0.000 2.390 772 E HA 0.347 4.696 4.350 -0.001 0.000 0.261 772 E C -0.412 176.099 176.600 -0.149 0.000 1.076 772 E CA -0.772 55.582 56.400 -0.077 0.000 0.905 772 E CB 1.323 31.004 29.700 -0.031 0.000 0.984 772 E HN 0.271 nan 8.360 nan 0.000 0.427 773 L N 3.163 124.293 121.223 -0.154 0.000 2.584 773 L HA 0.104 4.443 4.340 -0.001 0.000 0.272 773 L C -2.244 174.545 176.870 -0.135 0.000 1.195 773 L CA -0.976 53.706 54.840 -0.263 0.000 0.920 773 L CB -0.277 41.644 42.059 -0.230 0.000 1.173 773 L HN 0.504 nan 8.230 nan 0.000 0.489 774 P HA 0.090 nan 4.420 nan 0.000 0.266 774 P C -0.273 177.120 177.300 0.154 0.000 1.195 774 P CA 0.233 63.271 63.100 -0.102 0.000 0.768 774 P CB 0.451 31.965 31.700 -0.310 0.000 0.838 775 N N 0.833 119.559 118.700 0.043 0.000 2.461 775 N HA 0.056 4.795 4.740 -0.001 0.000 0.188 775 N C 0.172 175.589 175.510 -0.156 0.000 1.134 775 N CA 0.061 53.092 53.050 -0.031 0.000 0.878 775 N CB -0.381 38.058 38.487 -0.079 0.000 0.972 775 N HN 0.447 nan 8.380 nan 0.000 0.456 776 I N -3.037 117.525 120.570 -0.014 0.000 2.465 776 I HA 0.538 4.707 4.170 -0.001 0.000 0.291 776 I C -1.207 175.196 176.117 0.477 0.000 1.014 776 I CA -0.955 60.245 61.300 -0.166 0.000 1.093 776 I CB 1.096 38.868 38.000 -0.380 0.000 1.267 776 I HN -0.197 nan 8.210 nan 0.000 0.431 777 W N 5.902 127.184 121.300 -0.030 0.000 2.573 777 W HA 0.571 5.231 4.660 0.000 0.000 0.326 777 W C -0.847 175.486 176.519 -0.311 0.000 1.049 777 W CA -1.236 56.082 57.345 -0.046 0.000 1.220 777 W CB 1.807 31.204 29.460 -0.106 0.000 1.373 777 W HN 0.375 nan 8.180 nan 0.000 0.507 778 L N 3.588 124.385 121.223 -0.710 0.000 2.257 778 L HA 0.348 4.687 4.340 -0.001 0.000 0.290 778 L C 0.516 177.038 176.870 -0.580 0.000 1.044 778 L CA -0.380 54.086 54.840 -0.625 0.000 0.810 778 L CB 0.767 42.316 42.059 -0.850 0.000 1.193 778 L HN 0.476 nan 8.230 nan 0.000 0.425 779 Q N 3.895 123.522 119.800 -0.289 0.000 2.333 779 Q HA -0.066 4.274 4.340 -0.001 0.000 0.299 779 Q C -0.546 175.235 176.000 -0.364 0.000 1.067 779 Q CA 0.805 56.376 55.803 -0.387 0.000 0.943 779 Q CB 0.131 28.634 28.738 -0.391 0.000 1.233 779 Q HN 0.796 nan 8.270 nan 0.000 0.401 780 Y N -1.109 118.973 120.300 -0.363 0.000 4.409 780 Y HA -0.277 4.272 4.550 -0.001 0.000 0.228 780 Y C 0.677 176.308 175.900 -0.449 0.000 1.108 780 Y CA 0.123 57.988 58.100 -0.392 0.000 1.955 780 Y CB -1.957 36.167 38.460 -0.559 0.000 1.615 780 Y HN 0.710 nan 8.280 nan 0.000 0.665 781 G N 0.914 109.332 108.800 -0.637 0.000 2.442 781 G HA2 0.467 4.426 3.960 -0.001 0.000 0.249 781 G HA3 0.467 4.426 3.960 -0.001 0.000 0.249 781 G C -0.300 174.275 174.900 -0.543 0.000 1.263 781 G CA -0.378 44.075 45.100 -1.079 0.000 0.846 781 G HN 0.328 nan 8.290 nan 0.000 0.555 782 Q N -0.222 119.417 119.800 -0.267 0.000 2.345 782 Q HA 0.674 5.014 4.340 -0.001 0.000 0.268 782 Q C -1.104 175.084 176.000 0.313 0.000 1.054 782 Q CA -0.620 55.194 55.803 0.017 0.000 0.835 782 Q CB 2.656 31.495 28.738 0.167 0.000 1.339 782 Q HN 0.652 nan 8.270 nan 0.000 0.447 783 F N -2.085 117.906 119.950 0.067 0.000 2.665 783 F HA 0.547 5.073 4.527 -0.002 0.000 0.308 783 F C -1.270 174.462 175.800 -0.113 0.000 1.112 783 F CA -1.284 56.724 58.000 0.013 0.000 0.972 783 F CB 1.190 40.192 39.000 0.003 0.000 1.295 783 F HN 0.140 nan 8.300 nan 0.000 0.440 784 K N 3.370 123.793 120.400 0.040 0.000 2.227 784 K HA 0.572 4.891 4.320 -0.001 0.000 0.280 784 K C -0.946 175.581 176.600 -0.122 0.000 1.041 784 K CA -0.552 55.658 56.287 -0.128 0.000 0.905 784 K CB 1.614 34.047 32.500 -0.112 0.000 1.068 784 K HN 0.631 nan 8.250 nan 0.000 0.470 785 L N 3.035 124.080 121.223 -0.297 0.000 2.326 785 L HA 0.290 4.629 4.340 -0.001 0.000 0.278 785 L C 0.005 176.779 176.870 -0.161 0.000 1.092 785 L CA -0.619 54.063 54.840 -0.263 0.000 0.810 785 L CB 0.822 42.690 42.059 -0.320 0.000 1.153 785 L HN 0.370 nan 8.230 nan 0.000 0.439 786 K N 2.790 123.182 120.400 -0.013 0.000 2.293 786 K HA 0.594 4.913 4.320 -0.001 0.000 0.267 786 K C -0.724 175.915 176.600 0.065 0.000 1.010 786 K CA -0.207 56.107 56.287 0.045 0.000 0.875 786 K CB 1.525 34.030 32.500 0.008 0.000 1.106 786 K HN 0.589 nan 8.250 nan 0.000 0.450 787 A N 2.812 125.629 122.820 -0.006 0.000 2.306 787 A HA 0.714 5.033 4.320 -0.001 0.000 0.314 787 A C -0.764 176.552 177.584 -0.448 0.000 1.164 787 A CA -0.457 51.309 52.037 -0.452 0.000 0.822 787 A CB 0.838 19.068 19.000 -1.283 0.000 1.130 787 A HN 0.680 nan 8.150 nan 0.000 0.496 788 S N -0.323 115.218 115.700 -0.266 0.000 2.549 788 S HA 0.891 5.360 4.470 -0.001 0.000 0.280 788 S C 0.079 174.730 174.600 0.086 0.000 1.109 788 S CA 0.156 58.356 58.200 -0.000 0.000 0.905 788 S CB 1.769 64.986 63.200 0.028 0.000 1.081 788 S HN 2.457 nan 8.310 nan 0.000 0.477 789 G N 0.628 109.548 108.800 0.199 0.000 2.566 789 G HA2 0.434 4.393 3.960 -0.001 0.000 0.599 789 G HA3 0.434 4.393 3.960 -0.001 0.000 0.599 789 G C 0.350 175.372 174.900 0.203 0.000 1.292 789 G CA -0.180 45.027 45.100 0.178 0.000 0.922 789 G HN 2.008 nan 8.290 nan 0.000 0.514 790 G N -0.169 108.697 108.800 0.110 0.000 2.566 790 G HA2 0.119 4.078 3.960 -0.001 0.000 0.280 790 G HA3 0.119 4.078 3.960 -0.001 0.000 0.280 790 G C 0.532 175.218 174.900 -0.357 0.000 1.225 790 G CA 1.281 46.314 45.100 -0.112 0.000 0.966 790 G HN 2.498 nan 8.290 nan 0.000 0.560 791 D N 0.284 120.261 120.400 -0.704 0.000 2.491 791 D HA 0.440 5.079 4.640 -0.001 0.000 0.228 791 D C 1.680 177.743 176.300 -0.395 0.000 1.183 791 D CA 0.875 54.467 54.000 -0.680 0.000 0.827 791 D CB -0.186 40.090 40.800 -0.873 0.000 0.989 791 D HN 2.089 nan 8.370 nan 0.000 0.494 792 G N -0.258 108.291 108.800 -0.419 0.000 2.196 792 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.268 792 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.268 792 G C 0.400 174.759 174.900 -0.903 0.000 0.975 792 G CA 0.760 45.580 45.100 -0.466 0.000 0.648 792 G HN 0.482 nan 8.290 nan 0.000 0.538 793 T N 0.921 114.928 114.554 -0.912 0.000 2.743 793 T HA 0.614 4.963 4.350 -0.001 0.000 0.292 793 T C -0.855 173.388 174.700 -0.761 0.000 0.972 793 T CA -0.141 61.567 62.100 -0.652 0.000 0.967 793 T CB 0.821 69.489 68.868 -0.332 0.000 0.926 793 T HN 0.266 nan 8.240 nan 0.000 0.459 794 Y N 1.015 121.271 120.300 -0.073 0.000 2.462 794 Y HA 0.595 5.145 4.550 -0.001 0.000 0.346 794 Y C 0.569 176.352 175.900 -0.195 0.000 0.976 794 Y CA -1.288 56.683 58.100 -0.215 0.000 1.044 794 Y CB 1.691 39.954 38.460 -0.329 0.000 1.230 794 Y HN 0.616 nan 8.280 nan 0.000 0.455 795 S N 0.315 115.914 115.700 -0.167 0.000 2.532 795 S HA 0.782 5.252 4.470 -0.001 0.000 0.301 795 S C -1.559 172.883 174.600 -0.262 0.000 1.083 795 S CA -0.806 57.350 58.200 -0.073 0.000 1.025 795 S CB 1.242 64.436 63.200 -0.011 0.000 1.056 795 S HN 0.575 nan 8.310 nan 0.000 0.494 796 W N 0.641 122.002 121.300 0.101 0.000 2.761 796 W HA 0.708 5.367 4.660 -0.002 0.000 0.340 796 W C -0.895 175.723 176.519 0.164 0.000 1.072 796 W CA -0.730 56.678 57.345 0.104 0.000 1.215 796 W CB 1.216 30.706 29.460 0.049 0.000 1.420 796 W HN 0.818 nan 8.180 nan 0.000 0.519 797 Y N 1.079 121.520 120.300 0.235 0.000 2.571 797 Y HA 0.639 5.188 4.550 -0.001 0.000 0.341 797 Y C -0.886 175.096 175.900 0.137 0.000 1.076 797 Y CA -1.176 57.010 58.100 0.142 0.000 1.029 797 Y CB 2.221 40.732 38.460 0.084 0.000 1.308 797 Y HN 0.302 nan 8.280 nan 0.000 0.461 798 S N 3.054 118.291 115.700 -0.772 0.000 2.473 798 S HA 0.346 4.816 4.470 -0.001 0.000 0.307 798 S C 0.107 174.279 174.600 -0.713 0.000 1.094 798 S CA -0.611 57.290 58.200 -0.498 0.000 1.070 798 S CB 1.126 64.156 63.200 -0.284 0.000 1.019 798 S HN 0.816 nan 8.310 nan 0.000 0.480 799 E N 2.458 122.540 120.200 -0.196 0.000 2.274 799 E HA 0.025 4.374 4.350 -0.001 0.000 0.194 799 E C 0.079 176.665 176.600 -0.022 0.000 0.996 799 E CA 0.524 56.925 56.400 0.002 0.000 0.840 799 E CB 0.024 29.787 29.700 0.105 0.000 0.772 799 E HN 0.561 nan 8.360 nan 0.000 0.491 800 N N 0.185 118.849 118.700 -0.061 0.000 2.653 800 N HA 0.001 4.740 4.740 -0.001 0.000 0.261 800 N C 0.294 175.774 175.510 -0.050 0.000 1.216 800 N CA 0.147 53.179 53.050 -0.030 0.000 0.784 800 N CB 0.885 39.379 38.487 0.010 0.000 1.327 800 N HN -0.148 nan 8.380 nan 0.000 0.539 801 T N -1.392 113.118 114.554 -0.073 0.000 2.977 801 T HA -0.154 4.195 4.350 -0.001 0.000 0.271 801 T C 1.776 176.453 174.700 -0.039 0.000 1.105 801 T CA 1.490 63.547 62.100 -0.071 0.000 1.116 801 T CB -0.130 68.697 68.868 -0.068 0.000 0.878 801 T HN 0.377 nan 8.240 nan 0.000 0.509 802 S N 0.920 116.607 115.700 -0.021 0.000 2.453 802 S HA 0.098 4.567 4.470 -0.001 0.000 0.231 802 S C 1.888 176.480 174.600 -0.015 0.000 1.005 802 S CA 0.337 58.530 58.200 -0.012 0.000 0.949 802 S CB -0.605 62.595 63.200 -0.001 0.000 0.774 802 S HN 0.634 nan 8.310 nan 0.000 0.510 803 I N 0.823 121.392 120.570 -0.002 0.000 2.810 803 I HA 0.396 4.565 4.170 -0.001 0.000 0.262 803 I C 1.046 177.160 176.117 -0.005 0.000 1.131 803 I CA 0.465 61.783 61.300 0.030 0.000 1.453 803 I CB 0.228 38.276 38.000 0.081 0.000 1.161 803 I HN 0.420 nan 8.210 nan 0.000 0.444 804 A N 0.046 122.847 122.820 -0.032 0.000 2.547 804 A HA 0.714 5.033 4.320 -0.001 0.000 0.297 804 A C -0.673 176.850 177.584 -0.102 0.000 1.056 804 A CA -0.300 51.688 52.037 -0.081 0.000 0.688 804 A CB 1.350 20.325 19.000 -0.042 0.000 1.282 804 A HN -0.001 nan 8.150 nan 0.000 0.400 805 T N 0.572 115.044 114.554 -0.135 0.000 2.908 805 T HA 0.710 5.059 4.350 -0.001 0.000 0.290 805 T C -1.119 173.481 174.700 -0.166 0.000 1.034 805 T CA -0.510 61.512 62.100 -0.129 0.000 1.010 805 T CB 1.669 70.479 68.868 -0.096 0.000 1.068 805 T HN 1.445 nan 8.240 nan 0.000 0.481 806 V N 2.622 122.456 119.914 -0.133 0.000 2.888 806 V HA 0.586 4.706 4.120 -0.001 0.000 0.309 806 V C -1.511 174.524 176.094 -0.097 0.000 1.114 806 V CA -0.888 61.320 62.300 -0.153 0.000 0.940 806 V CB 2.183 33.949 31.823 -0.095 0.000 1.021 806 V HN 1.065 nan 8.190 nan 0.000 0.426 807 D N 4.905 125.215 120.400 -0.150 0.000 2.529 807 D HA 0.550 5.189 4.640 -0.001 0.000 0.273 807 D C 0.949 177.217 176.300 -0.052 0.000 1.197 807 D CA 0.077 54.027 54.000 -0.084 0.000 1.070 807 D CB 1.513 42.254 40.800 -0.097 0.000 1.134 807 D HN 0.627 nan 8.370 nan 0.000 0.590 808 A N -0.642 122.193 122.820 0.026 0.000 2.121 808 A HA -0.023 4.296 4.320 -0.001 0.000 0.218 808 A C 1.775 179.436 177.584 0.128 0.000 1.154 808 A CA 1.541 53.668 52.037 0.149 0.000 0.679 808 A CB -0.893 18.178 19.000 0.119 0.000 0.795 808 A HN 0.552 nan 8.150 nan 0.000 0.458 809 S N -2.745 112.905 115.700 -0.083 0.000 2.556 809 S HA 0.416 4.886 4.470 -0.001 0.000 0.216 809 S C 1.320 175.647 174.600 -0.455 0.000 0.970 809 S CA 0.963 59.091 58.200 -0.121 0.000 0.912 809 S CB 0.073 63.219 63.200 -0.090 0.000 0.790 809 S HN 1.770 nan 8.310 nan 0.000 0.504 810 G N 1.320 109.530 108.800 -0.983 0.000 2.176 810 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.232 810 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.232 810 G C -0.071 174.303 174.900 -0.878 0.000 0.986 810 G CA 0.039 44.137 45.100 -1.668 0.000 0.643 810 G HN 0.642 nan 8.290 nan 0.000 0.522 811 K N 1.182 121.256 120.400 -0.542 0.000 2.378 811 K HA 0.487 4.806 4.320 -0.001 0.000 0.288 811 K C 0.309 176.635 176.600 -0.456 0.000 1.057 811 K CA -0.303 55.739 56.287 -0.408 0.000 0.971 811 K CB 0.537 32.884 32.500 -0.255 0.000 0.975 811 K HN 0.043 nan 8.250 nan 0.000 0.475 812 V N 3.682 123.205 119.914 -0.652 0.000 2.539 812 V HA 0.278 4.397 4.120 -0.001 0.000 0.292 812 V C -0.112 175.522 176.094 -0.767 0.000 1.045 812 V CA -0.540 61.314 62.300 -0.743 0.000 0.945 812 V CB 1.887 33.127 31.823 -0.971 0.000 0.993 812 V HN 0.809 nan 8.190 nan 0.000 0.464 813 T N 5.430 119.695 114.554 -0.481 0.000 2.840 813 T HA 0.534 4.883 4.350 -0.001 0.000 0.287 813 T C -0.453 174.060 174.700 -0.312 0.000 0.991 813 T CA -0.404 61.485 62.100 -0.352 0.000 0.964 813 T CB 0.983 69.743 68.868 -0.179 0.000 0.954 813 T HN 0.357 nan 8.240 nan 0.000 0.438 814 L N 3.770 124.773 121.223 -0.367 0.000 2.319 814 L HA 0.352 4.691 4.340 -0.001 0.000 0.280 814 L C 0.834 177.484 176.870 -0.366 0.000 1.099 814 L CA -0.506 54.110 54.840 -0.373 0.000 0.828 814 L CB 0.450 42.163 42.059 -0.577 0.000 1.150 814 L HN 0.590 nan 8.230 nan 0.000 0.442 815 N N 1.589 120.131 118.700 -0.263 0.000 2.463 815 N HA 0.168 4.907 4.740 -0.001 0.000 0.183 815 N C 0.403 175.759 175.510 -0.257 0.000 1.064 815 N CA 0.298 53.157 53.050 -0.318 0.000 0.879 815 N CB 0.896 39.298 38.487 -0.142 0.000 1.148 815 N HN 0.694 nan 8.380 nan 0.000 0.451 816 G N -0.367 108.385 108.800 -0.080 0.000 2.718 816 G HA2 0.331 4.290 3.960 -0.001 0.000 0.295 816 G HA3 0.331 4.290 3.960 -0.001 0.000 0.295 816 G C -1.345 173.642 174.900 0.145 0.000 1.421 816 G CA -0.681 44.416 45.100 -0.003 0.000 0.902 816 G HN -0.031 nan 8.290 nan 0.000 0.501 817 K N 0.317 120.770 120.400 0.088 0.000 2.416 817 K HA 0.532 4.851 4.320 -0.001 0.000 0.283 817 K C 0.480 177.078 176.600 -0.002 0.000 1.037 817 K CA 0.917 57.218 56.287 0.022 0.000 0.995 817 K CB 0.305 32.764 32.500 -0.068 0.000 0.938 817 K HN 1.276 nan 8.250 nan 0.000 0.475 818 G N 1.641 110.415 108.800 -0.043 0.000 2.359 818 G HA2 0.019 3.978 3.960 -0.001 0.000 0.293 818 G HA3 0.019 3.978 3.960 -0.001 0.000 0.293 818 G C -1.553 173.393 174.900 0.077 0.000 1.300 818 G CA -0.920 44.173 45.100 -0.011 0.000 0.888 818 G HN 0.498 nan 8.290 nan 0.000 0.541 819 S N -1.368 114.369 115.700 0.062 0.000 2.565 819 S HA 0.849 5.318 4.470 -0.001 0.000 0.290 819 S C -0.426 174.237 174.600 0.104 0.000 1.150 819 S CA -0.416 57.843 58.200 0.099 0.000 1.058 819 S CB 1.751 64.973 63.200 0.038 0.000 1.032 819 S HN 1.627 nan 8.310 nan 0.000 0.510 820 V N 2.500 122.489 119.914 0.125 0.000 3.204 820 V HA 0.559 4.678 4.120 -0.001 0.000 0.298 820 V C -1.633 174.523 176.094 0.105 0.000 1.328 820 V CA -0.598 61.763 62.300 0.101 0.000 1.035 820 V CB 2.313 34.196 31.823 0.100 0.000 1.095 820 V HN 0.643 nan 8.190 nan 0.000 0.442 821 V N 6.153 126.123 119.914 0.095 0.000 2.370 821 V HA 0.527 4.646 4.120 -0.001 0.000 0.283 821 V C -0.269 175.916 176.094 0.151 0.000 1.023 821 V CA -0.579 61.790 62.300 0.114 0.000 0.857 821 V CB 1.418 33.299 31.823 0.097 0.000 0.985 821 V HN 0.576 nan 8.190 nan 0.000 0.443 822 I N 5.171 125.877 120.570 0.226 0.000 2.353 822 I HA 0.484 4.653 4.170 -0.001 0.000 0.293 822 I C 0.233 176.517 176.117 0.278 0.000 0.992 822 I CA -0.437 61.019 61.300 0.260 0.000 1.268 822 I CB 1.419 39.617 38.000 0.331 0.000 1.387 822 I HN 0.560 nan 8.210 nan 0.000 0.478 823 K N 4.181 124.741 120.400 0.266 0.000 2.259 823 K HA 0.816 5.135 4.320 -0.001 0.000 0.252 823 K C -0.878 175.765 176.600 0.072 0.000 0.936 823 K CA -0.726 55.669 56.287 0.179 0.000 0.810 823 K CB 2.751 35.357 32.500 0.178 0.000 1.143 823 K HN 0.715 nan 8.250 nan 0.000 0.427 824 A N 1.813 124.546 122.820 -0.145 0.000 2.330 824 A HA 0.536 4.856 4.320 -0.001 0.000 0.313 824 A C -0.751 176.654 177.584 -0.297 0.000 1.124 824 A CA -0.561 51.167 52.037 -0.515 0.000 0.774 824 A CB 1.287 19.650 19.000 -1.061 0.000 1.198 824 A HN 0.555 nan 8.150 nan 0.000 0.465 825 T N 2.022 116.425 114.554 -0.251 0.000 2.823 825 T HA 0.543 4.892 4.350 -0.001 0.000 0.279 825 T C 0.348 174.989 174.700 -0.098 0.000 0.998 825 T CA -0.212 61.809 62.100 -0.131 0.000 0.994 825 T CB 1.296 70.106 68.868 -0.096 0.000 0.960 825 T HN 0.627 nan 8.240 nan 0.000 0.448 826 S N 1.337 116.994 115.700 -0.070 0.000 2.632 826 S HA 0.428 4.897 4.470 -0.001 0.000 0.271 826 S C 1.740 176.241 174.600 -0.166 0.000 1.260 826 S CA -0.657 57.476 58.200 -0.111 0.000 1.010 826 S CB 1.255 64.394 63.200 -0.102 0.000 0.965 826 S HN 0.900 nan 8.310 nan 0.000 0.534 827 G N 1.406 110.059 108.800 -0.245 0.000 2.422 827 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.218 827 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.218 827 G C 0.825 175.612 174.900 -0.189 0.000 1.146 827 G CA 0.725 45.700 45.100 -0.208 0.000 0.769 827 G HN 0.863 nan 8.290 nan 0.000 0.547 828 D N -0.014 120.223 120.400 -0.273 0.000 2.338 828 D HA -0.025 4.614 4.640 -0.001 0.000 0.239 828 D C 0.731 176.985 176.300 -0.077 0.000 1.095 828 D CA 0.256 54.148 54.000 -0.181 0.000 0.888 828 D CB -0.175 40.443 40.800 -0.303 0.000 0.899 828 D HN 0.313 nan 8.370 nan 0.000 0.525 829 K N 0.235 120.584 120.400 -0.084 0.000 3.241 829 K HA -0.165 4.154 4.320 -0.001 0.000 0.270 829 K C -1.043 175.536 176.600 -0.036 0.000 1.118 829 K CA 0.306 56.563 56.287 -0.050 0.000 0.792 829 K CB -1.218 31.265 32.500 -0.027 0.000 1.283 829 K HN 0.422 nan 8.250 nan 0.000 0.480 830 Q N 0.137 119.910 119.800 -0.044 0.000 2.348 830 Q HA 0.467 4.806 4.340 -0.001 0.000 0.271 830 Q C -0.757 175.221 176.000 -0.037 0.000 1.067 830 Q CA -0.788 54.999 55.803 -0.026 0.000 0.839 830 Q CB 2.297 31.029 28.738 -0.010 0.000 1.354 830 Q HN 0.211 nan 8.270 nan 0.000 0.447 831 T N 1.160 115.697 114.554 -0.029 0.000 3.050 831 T HA 0.426 4.776 4.350 -0.001 0.000 0.310 831 T C -0.969 173.719 174.700 -0.020 0.000 0.978 831 T CA -0.403 61.675 62.100 -0.036 0.000 1.013 831 T CB 1.061 69.910 68.868 -0.031 0.000 1.000 831 T HN 0.250 nan 8.240 nan 0.000 0.447 832 V N 3.041 122.937 119.914 -0.030 0.000 2.769 832 V HA 0.818 4.937 4.120 -0.001 0.000 0.312 832 V C -0.065 176.045 176.094 0.028 0.000 1.061 832 V CA -0.916 61.382 62.300 -0.002 0.000 0.931 832 V CB 2.279 34.096 31.823 -0.009 0.000 1.010 832 V HN 0.986 nan 8.190 nan 0.000 0.433 833 S N 3.045 118.784 115.700 0.065 0.000 2.502 833 S HA 0.675 5.144 4.470 -0.001 0.000 0.304 833 S C -1.202 173.495 174.600 0.161 0.000 1.097 833 S CA -0.614 57.654 58.200 0.114 0.000 1.045 833 S CB 1.262 64.516 63.200 0.090 0.000 1.019 833 S HN 0.701 nan 8.310 nan 0.000 0.481 834 Y N 2.199 122.559 120.300 0.099 0.000 2.330 834 Y HA 0.521 5.071 4.550 -0.001 0.000 0.336 834 Y C -0.323 175.642 175.900 0.108 0.000 1.036 834 Y CA -0.257 57.907 58.100 0.107 0.000 1.125 834 Y CB 1.538 40.088 38.460 0.150 0.000 1.194 834 Y HN 0.741 nan 8.280 nan 0.000 0.469 835 T N 8.423 122.670 114.554 -0.513 0.000 2.781 835 T HA 0.335 4.684 4.350 -0.001 0.000 0.305 835 T C -0.448 174.013 174.700 -0.400 0.000 1.001 835 T CA -0.344 61.572 62.100 -0.307 0.000 0.950 835 T CB -0.302 68.455 68.868 -0.184 0.000 0.955 835 T HN 0.418 nan 8.240 nan 0.000 0.471 836 I N 4.821 125.364 120.570 -0.045 0.000 2.436 836 I HA 0.158 4.327 4.170 -0.001 0.000 0.289 836 I C 0.753 176.970 176.117 0.166 0.000 1.083 836 I CA -0.055 61.342 61.300 0.162 0.000 1.372 836 I CB 0.235 38.440 38.000 0.342 0.000 1.408 836 I HN 0.457 nan 8.210 nan 0.000 0.516 837 K N 6.884 127.370 120.400 0.144 0.000 2.143 837 K HA 0.770 5.090 4.320 -0.001 0.000 0.272 837 K C -0.199 176.430 176.600 0.048 0.000 1.001 837 K CA -0.758 55.571 56.287 0.071 0.000 0.915 837 K CB 1.222 33.719 32.500 -0.005 0.000 1.047 837 K HN 0.553 nan 8.250 nan 0.000 0.458 838 A N 4.383 127.145 122.820 -0.098 0.000 2.561 838 A HA 0.192 4.511 4.320 -0.001 0.000 0.234 838 A C -2.012 175.249 177.584 -0.539 0.000 1.055 838 A CA -0.852 50.968 52.037 -0.362 0.000 0.756 838 A CB -0.585 18.274 19.000 -0.235 0.000 0.986 838 A HN 0.745 nan 8.150 nan 0.000 0.505 839 P HA 0.194 nan 4.420 nan 0.000 0.282 839 P C 0.812 177.814 177.300 -0.496 0.000 1.259 839 P CA -0.022 62.530 63.100 -0.914 0.000 0.826 839 P CB 1.304 32.000 31.700 -1.675 0.000 1.064 840 S N 1.435 116.928 115.700 -0.345 0.000 2.370 840 S HA -0.135 4.334 4.470 -0.001 0.000 0.226 840 S C 0.615 175.184 174.600 -0.053 0.000 1.033 840 S CA 1.089 59.192 58.200 -0.161 0.000 1.011 840 S CB -1.263 61.887 63.200 -0.083 0.000 0.852 840 S HN 0.686 nan 8.310 nan 0.000 0.457 841 Y N -1.545 118.657 120.300 -0.163 0.000 2.592 841 Y HA 0.748 5.297 4.550 -0.001 0.000 0.334 841 Y C -0.938 174.902 175.900 -0.098 0.000 1.136 841 Y CA -1.851 56.178 58.100 -0.119 0.000 1.042 841 Y CB 1.067 39.495 38.460 -0.055 0.000 1.325 841 Y HN 0.134 nan 8.280 nan 0.000 0.457 842 M N 5.165 124.849 119.600 0.141 0.000 2.465 842 M HA 0.716 5.195 4.480 -0.001 0.000 0.316 842 M C -1.502 174.910 176.300 0.187 0.000 1.121 842 M CA -1.181 54.201 55.300 0.138 0.000 0.934 842 M CB 2.100 34.756 32.600 0.094 0.000 1.692 842 M HN 0.870 nan 8.290 nan 0.000 0.444 843 I N 1.137 121.800 120.570 0.154 0.000 2.460 843 I HA 0.636 4.805 4.170 -0.001 0.000 0.298 843 I C -1.281 174.867 176.117 0.052 0.000 0.989 843 I CA -0.613 60.756 61.300 0.115 0.000 1.173 843 I CB 1.694 39.773 38.000 0.133 0.000 1.338 843 I HN 0.753 nan 8.210 nan 0.000 0.456 844 K N 6.031 126.469 120.400 0.063 0.000 2.427 844 K HA 0.607 4.927 4.320 -0.001 0.000 0.252 844 K C -1.189 175.484 176.600 0.122 0.000 0.931 844 K CA -0.848 55.484 56.287 0.075 0.000 0.793 844 K CB 2.357 34.882 32.500 0.041 0.000 1.211 844 K HN 0.735 nan 8.250 nan 0.000 0.426 845 V N 0.740 120.763 119.914 0.182 0.000 2.465 845 V HA 0.458 4.577 4.120 -0.001 0.000 0.279 845 V C -0.665 175.557 176.094 0.214 0.000 1.045 845 V CA -0.177 62.236 62.300 0.189 0.000 0.938 845 V CB 1.266 33.191 31.823 0.170 0.000 0.986 845 V HN 0.821 nan 8.190 nan 0.000 0.467 846 D N 2.836 123.373 120.400 0.228 0.000 2.535 846 D HA 0.479 5.118 4.640 -0.001 0.000 0.240 846 D C -0.417 176.050 176.300 0.278 0.000 1.200 846 D CA -0.599 53.527 54.000 0.210 0.000 1.088 846 D CB 0.291 41.182 40.800 0.151 0.000 1.197 846 D HN 0.640 nan 8.370 nan 0.000 0.620 847 K N 0.267 120.781 120.400 0.190 0.000 2.168 847 K HA 0.257 4.576 4.320 -0.001 0.000 0.258 847 K C -0.237 176.416 176.600 0.089 0.000 1.010 847 K CA -0.179 56.193 56.287 0.142 0.000 0.929 847 K CB 0.215 32.747 32.500 0.053 0.000 0.998 847 K HN 0.156 nan 8.250 nan 0.000 0.479 848 Q N 1.044 120.785 119.800 -0.098 0.000 2.465 848 Q HA 0.177 4.517 4.340 -0.001 0.000 0.237 848 Q C -0.565 175.351 176.000 -0.139 0.000 1.288 848 Q CA -0.196 55.419 55.803 -0.313 0.000 0.888 848 Q CB 0.077 28.557 28.738 -0.431 0.000 1.570 848 Q HN 0.560 nan 8.270 nan 0.000 0.532 849 A N 2.372 125.191 122.820 -0.001 0.000 2.313 849 A HA 0.646 4.965 4.320 -0.001 0.000 0.323 849 A C -1.143 176.579 177.584 0.230 0.000 1.133 849 A CA -0.650 51.376 52.037 -0.020 0.000 0.847 849 A CB 0.684 19.685 19.000 0.002 0.000 1.308 849 A HN 0.455 nan 8.150 nan 0.000 0.475 850 Y N -0.931 119.464 120.300 0.159 0.000 2.281 850 Y HA 0.212 4.761 4.550 -0.002 0.000 0.337 850 Y C 1.423 177.248 175.900 -0.125 0.000 1.304 850 Y CA -0.326 57.866 58.100 0.154 0.000 1.465 850 Y CB -0.053 38.451 38.460 0.074 0.000 1.350 850 Y HN 0.793 nan 8.280 nan 0.000 0.575 851 Y N 1.043 121.067 120.300 -0.461 0.000 2.114 851 Y HA -0.207 4.342 4.550 -0.002 0.000 0.284 851 Y C 2.217 177.871 175.900 -0.410 0.000 1.143 851 Y CA 2.216 59.728 58.100 -0.980 0.000 1.135 851 Y CB -0.583 37.124 38.460 -1.255 0.000 0.980 851 Y HN 0.654 nan 8.280 nan 0.000 0.499 852 A N 0.747 123.547 122.820 -0.034 0.000 1.873 852 A HA -0.285 4.035 4.320 -0.001 0.000 0.218 852 A C 1.922 179.455 177.584 -0.085 0.000 1.193 852 A CA 2.357 54.387 52.037 -0.012 0.000 0.629 852 A CB -1.133 17.890 19.000 0.039 0.000 0.826 852 A HN 0.717 nan 8.150 nan 0.000 0.447 853 D N -0.187 120.184 120.400 -0.049 0.000 2.317 853 D HA 0.146 4.785 4.640 -0.001 0.000 0.211 853 D C 1.743 177.987 176.300 -0.094 0.000 0.966 853 D CA 1.077 55.045 54.000 -0.053 0.000 0.876 853 D CB -0.536 40.251 40.800 -0.021 0.000 0.927 853 D HN 0.412 nan 8.370 nan 0.000 0.519 854 A N 1.106 123.828 122.820 -0.165 0.000 1.930 854 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 854 A C 2.305 179.747 177.584 -0.237 0.000 1.175 854 A CA 1.458 53.389 52.037 -0.177 0.000 0.627 854 A CB -0.684 18.158 19.000 -0.263 0.000 0.815 854 A HN 0.272 nan 8.150 nan 0.000 0.443 855 M N -0.739 118.645 119.600 -0.361 0.000 2.132 855 M HA -0.119 4.360 4.480 -0.001 0.000 0.263 855 M C 2.336 178.554 176.300 -0.137 0.000 1.065 855 M CA 2.013 57.144 55.300 -0.281 0.000 1.122 855 M CB -0.124 32.305 32.600 -0.285 0.000 1.365 855 M HN 0.461 nan 8.290 nan 0.000 0.411 856 S N 0.709 116.346 115.700 -0.106 0.000 2.355 856 S HA -0.115 4.354 4.470 -0.001 0.000 0.222 856 S C 1.763 176.337 174.600 -0.043 0.000 1.031 856 S CA 1.355 59.521 58.200 -0.058 0.000 0.993 856 S CB -0.451 62.724 63.200 -0.042 0.000 0.859 856 S HN 0.577 nan 8.310 nan 0.000 0.453 857 I N 1.003 121.548 120.570 -0.041 0.000 2.208 857 I HA -0.204 3.966 4.170 -0.001 0.000 0.245 857 I C 1.699 177.809 176.117 -0.011 0.000 1.097 857 I CA 0.937 62.227 61.300 -0.016 0.000 1.363 857 I CB -0.399 37.601 38.000 0.000 0.000 1.051 857 I HN 0.396 nan 8.210 nan 0.000 0.413 858 c N 1.186 119.769 118.600 -0.027 0.000 2.559 858 c HA 0.133 4.702 4.570 -0.001 0.000 0.300 858 c C 1.026 175.100 174.090 -0.027 0.000 1.288 858 c CA -0.582 55.735 56.329 -0.019 0.000 1.699 858 c CB -1.917 40.580 42.510 -0.022 0.000 1.819 858 c HN 0.426 nan 8.230 nan 0.000 0.600 859 K N 1.910 122.293 120.400 -0.029 0.000 3.156 859 K HA -0.270 4.049 4.320 -0.001 0.000 0.266 859 K C 0.453 177.034 176.600 -0.031 0.000 0.966 859 K CA 0.796 57.068 56.287 -0.026 0.000 0.719 859 K CB -1.771 30.720 32.500 -0.016 0.000 1.333 859 K HN 0.800 nan 8.250 nan 0.000 0.468 860 N N -0.248 118.424 118.700 -0.046 0.000 2.735 860 N HA -0.218 4.521 4.740 -0.001 0.000 0.248 860 N C -1.063 174.424 175.510 -0.038 0.000 1.083 860 N CA 0.792 53.815 53.050 -0.046 0.000 0.703 860 N CB -0.495 37.974 38.487 -0.029 0.000 1.005 860 N HN 0.398 nan 8.380 nan 0.000 0.550 861 L N 1.856 123.054 121.223 -0.042 0.000 2.488 861 L HA 0.437 4.776 4.340 -0.001 0.000 0.250 861 L C -0.685 176.164 176.870 -0.034 0.000 1.280 861 L CA -0.498 54.321 54.840 -0.035 0.000 0.929 861 L CB 0.860 42.902 42.059 -0.028 0.000 1.200 861 L HN 0.023 nan 8.230 nan 0.000 0.495 862 L N 1.751 122.954 121.223 -0.033 0.000 2.313 862 L HA 0.647 4.986 4.340 -0.001 0.000 0.268 862 L C -2.164 174.705 176.870 -0.002 0.000 1.010 862 L CA -1.919 52.915 54.840 -0.010 0.000 0.814 862 L CB 0.405 42.450 42.059 -0.023 0.000 1.304 862 L HN 0.099 nan 8.230 nan 0.000 0.441 863 P HA 0.003 nan 4.420 nan 0.000 0.256 863 P C 0.305 177.610 177.300 0.008 0.000 1.189 863 P CA 0.216 63.310 63.100 -0.011 0.000 0.808 863 P CB 0.361 32.080 31.700 0.032 0.000 0.793 864 S N 2.219 117.898 115.700 -0.034 0.000 2.398 864 S HA -0.114 4.355 4.470 -0.001 0.000 0.220 864 S C 0.836 175.442 174.600 0.009 0.000 1.038 864 S CA 1.348 59.542 58.200 -0.009 0.000 1.080 864 S CB -1.423 61.755 63.200 -0.037 0.000 1.039 864 S HN 0.529 nan 8.310 nan 0.000 0.419 865 T N -1.013 113.531 114.554 -0.016 0.000 2.859 865 T HA 0.446 4.795 4.350 -0.001 0.000 0.281 865 T C 0.652 175.334 174.700 -0.030 0.000 1.005 865 T CA -0.598 61.498 62.100 -0.006 0.000 1.025 865 T CB 1.815 70.678 68.868 -0.008 0.000 0.977 865 T HN 0.403 nan 8.240 nan 0.000 0.458 866 Q N 1.490 121.277 119.800 -0.022 0.000 2.224 866 Q HA -0.281 4.058 4.340 -0.001 0.000 0.213 866 Q C 2.005 177.884 176.000 -0.202 0.000 0.998 866 Q CA 2.625 58.373 55.803 -0.091 0.000 0.895 866 Q CB -0.836 27.887 28.738 -0.025 0.000 0.926 866 Q HN 0.995 nan 8.270 nan 0.000 0.417 867 T N -2.550 111.938 114.554 -0.109 0.000 2.803 867 T HA -0.115 4.234 4.350 -0.001 0.000 0.269 867 T C 1.807 176.468 174.700 -0.066 0.000 1.052 867 T CA 1.255 63.302 62.100 -0.088 0.000 1.136 867 T CB -0.676 68.178 68.868 -0.023 0.000 0.864 867 T HN 0.172 nan 8.240 nan 0.000 0.467 868 V N 1.642 121.516 119.914 -0.067 0.000 2.370 868 V HA -0.153 3.966 4.120 -0.001 0.000 0.252 868 V C 2.674 178.783 176.094 0.024 0.000 1.068 868 V CA 1.878 64.150 62.300 -0.046 0.000 1.061 868 V CB -0.664 31.066 31.823 -0.155 0.000 0.656 868 V HN 0.538 nan 8.190 nan 0.000 0.455 869 L N -1.244 119.920 121.223 -0.098 0.000 2.298 869 L HA 0.009 4.348 4.340 -0.001 0.000 0.209 869 L C 2.522 179.320 176.870 -0.120 0.000 1.084 869 L CA 0.730 55.517 54.840 -0.088 0.000 0.816 869 L CB -0.449 41.507 42.059 -0.171 0.000 0.967 869 L HN 0.237 nan 8.230 nan 0.000 0.460 870 S N 0.196 115.709 115.700 -0.311 0.000 2.368 870 S HA -0.179 4.291 4.470 -0.001 0.000 0.225 870 S C 1.464 176.129 174.600 0.108 0.000 1.030 870 S CA 1.486 59.606 58.200 -0.134 0.000 0.999 870 S CB -0.247 62.862 63.200 -0.153 0.000 0.844 870 S HN 0.435 nan 8.310 nan 0.000 0.459 871 D N 1.402 121.861 120.400 0.098 0.000 2.144 871 D HA -0.053 4.586 4.640 -0.001 0.000 0.199 871 D C 1.849 178.268 176.300 0.198 0.000 0.984 871 D CA 0.688 54.773 54.000 0.141 0.000 0.834 871 D CB -0.291 40.595 40.800 0.143 0.000 0.955 871 D HN 0.269 nan 8.370 nan 0.000 0.465 872 I N 0.299 121.021 120.570 0.253 0.000 2.226 872 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 872 I C 2.312 178.659 176.117 0.383 0.000 1.100 872 I CA 0.952 62.463 61.300 0.351 0.000 1.374 872 I CB -1.096 37.089 38.000 0.307 0.000 1.057 872 I HN 0.064 nan 8.210 nan 0.000 0.413 873 Y N 2.158 122.591 120.300 0.221 0.000 2.181 873 Y HA -0.273 4.276 4.550 -0.002 0.000 0.288 873 Y C 2.360 178.364 175.900 0.174 0.000 1.146 873 Y CA 1.807 60.038 58.100 0.218 0.000 1.164 873 Y CB -0.082 38.515 38.460 0.228 0.000 0.982 873 Y HN 0.207 nan 8.280 nan 0.000 0.515 874 D N -0.604 119.985 120.400 0.316 0.000 2.104 874 D HA -0.179 4.460 4.640 -0.001 0.000 0.194 874 D C 2.310 178.621 176.300 0.018 0.000 0.994 874 D CA 1.864 55.967 54.000 0.172 0.000 0.830 874 D CB -0.372 40.510 40.800 0.136 0.000 0.959 874 D HN 0.320 nan 8.370 nan 0.000 0.452 875 S N -0.632 115.060 115.700 -0.013 0.000 2.383 875 S HA -0.111 4.358 4.470 -0.001 0.000 0.227 875 S C 1.497 175.826 174.600 -0.452 0.000 1.026 875 S CA 0.804 58.841 58.200 -0.271 0.000 0.981 875 S CB -0.129 62.868 63.200 -0.339 0.000 0.818 875 S HN 0.416 nan 8.310 nan 0.000 0.472 876 W N 0.686 121.979 121.300 -0.012 0.000 2.873 876 W HA 0.479 5.138 4.660 -0.002 0.000 0.282 876 W C 1.260 177.776 176.519 -0.006 0.000 1.118 876 W CA 0.400 57.775 57.345 0.051 0.000 1.480 876 W CB -0.170 29.320 29.460 0.050 0.000 0.954 876 W HN 0.438 nan 8.180 nan 0.000 0.591 877 G N 1.237 109.963 108.800 -0.124 0.000 2.660 877 G HA2 0.068 4.027 3.960 -0.001 0.000 0.215 877 G HA3 0.068 4.027 3.960 -0.001 0.000 0.215 877 G C -0.048 174.448 174.900 -0.674 0.000 1.345 877 G CA -0.744 44.024 45.100 -0.553 0.000 0.877 877 G HN 0.558 nan 8.290 nan 0.000 0.549 878 A N -0.165 122.334 122.820 -0.536 0.000 2.540 878 A HA 0.681 5.001 4.320 -0.001 0.000 0.239 878 A C 1.834 179.401 177.584 -0.028 0.000 1.061 878 A CA 1.308 53.267 52.037 -0.129 0.000 0.758 878 A CB 0.275 19.282 19.000 0.011 0.000 0.991 878 A HN 2.524 nan 8.150 nan 0.000 0.502 879 A N 2.413 125.238 122.820 0.008 0.000 1.898 879 A HA -0.195 4.125 4.320 -0.001 0.000 0.216 879 A C 1.678 179.304 177.584 0.070 0.000 1.181 879 A CA 1.715 53.715 52.037 -0.062 0.000 0.620 879 A CB -0.983 17.767 19.000 -0.416 0.000 0.819 879 A HN 1.136 nan 8.150 nan 0.000 0.442 880 N N -1.406 117.319 118.700 0.041 0.000 2.609 880 N HA -0.087 4.652 4.740 -0.001 0.000 0.190 880 N C 1.139 176.673 175.510 0.041 0.000 1.157 880 N CA 0.959 54.072 53.050 0.104 0.000 0.918 880 N CB -0.115 38.402 38.487 0.049 0.000 0.978 880 N HN 0.315 nan 8.380 nan 0.000 0.448 881 K N -0.353 120.008 120.400 -0.065 0.000 2.486 881 K HA 0.072 4.391 4.320 -0.001 0.000 0.194 881 K C -0.815 175.567 176.600 -0.362 0.000 1.033 881 K CA 0.447 56.573 56.287 -0.268 0.000 1.004 881 K CB 0.082 32.310 32.500 -0.453 0.000 0.798 881 K HN 0.300 nan 8.250 nan 0.000 0.495 882 Y N -0.509 119.862 120.300 0.118 0.000 2.341 882 Y HA 0.144 4.693 4.550 -0.001 0.000 0.337 882 Y C 1.526 177.484 175.900 0.098 0.000 1.014 882 Y CA -0.538 57.638 58.100 0.128 0.000 1.111 882 Y CB 1.771 40.350 38.460 0.199 0.000 1.194 882 Y HN -0.131 nan 8.280 nan 0.000 0.462 883 S N 1.512 117.309 115.700 0.161 0.000 2.434 883 S HA -0.429 4.041 4.470 -0.001 0.000 0.250 883 S C 1.936 176.521 174.600 -0.026 0.000 1.102 883 S CA 2.772 60.998 58.200 0.042 0.000 1.104 883 S CB -0.441 62.767 63.200 0.013 0.000 0.957 883 S HN 0.939 nan 8.310 nan 0.000 0.456 884 H N -1.160 117.811 119.070 -0.164 0.000 2.357 884 H HA -0.010 4.546 4.556 -0.001 0.000 0.301 884 H C 1.393 176.439 175.328 -0.469 0.000 1.082 884 H CA 2.259 58.019 56.048 -0.481 0.000 1.342 884 H CB -0.174 29.059 29.762 -0.882 0.000 1.389 884 H HN 0.664 nan 8.280 nan 0.000 0.511 885 Y N -0.326 120.009 120.300 0.058 0.000 2.462 885 Y HA 0.078 4.627 4.550 -0.002 0.000 0.261 885 Y C 2.562 178.448 175.900 -0.023 0.000 1.146 885 Y CA 0.294 58.400 58.100 0.010 0.000 1.283 885 Y CB 0.049 38.553 38.460 0.074 0.000 1.090 885 Y HN 0.259 nan 8.280 nan 0.000 0.526 886 S N -0.105 115.652 115.700 0.094 0.000 2.400 886 S HA -0.343 4.126 4.470 -0.001 0.000 0.234 886 S C 2.234 176.842 174.600 0.013 0.000 1.049 886 S CA 1.799 60.023 58.200 0.040 0.000 1.039 886 S CB -1.001 62.198 63.200 -0.000 0.000 0.856 886 S HN 0.561 nan 8.310 nan 0.000 0.465 887 S N 2.253 117.947 115.700 -0.010 0.000 2.371 887 S HA 0.071 4.540 4.470 -0.001 0.000 0.224 887 S C 1.084 175.691 174.600 0.011 0.000 1.029 887 S CA 0.344 58.536 58.200 -0.014 0.000 0.978 887 S CB -0.792 62.384 63.200 -0.040 0.000 0.833 887 S HN 0.593 nan 8.310 nan 0.000 0.466 888 M N 2.845 122.464 119.600 0.033 0.000 2.219 888 M HA 0.154 4.633 4.480 -0.001 0.000 0.307 888 M C 1.183 177.504 176.300 0.034 0.000 1.116 888 M CA 0.341 55.668 55.300 0.045 0.000 1.181 888 M CB 0.025 32.660 32.600 0.058 0.000 1.410 888 M HN 0.536 nan 8.290 nan 0.000 0.454 889 N N -0.816 117.905 118.700 0.034 0.000 2.145 889 N HA 0.077 4.816 4.740 -0.001 0.000 0.219 889 N C -0.520 174.994 175.510 0.007 0.000 1.266 889 N CA -0.040 53.021 53.050 0.018 0.000 0.902 889 N CB 1.194 39.694 38.487 0.022 0.000 1.078 889 N HN 0.566 nan 8.380 nan 0.000 0.513 890 S N 0.658 116.369 115.700 0.019 0.000 2.570 890 S HA 0.431 4.900 4.470 -0.001 0.000 0.286 890 S C -2.032 172.584 174.600 0.027 0.000 1.143 890 S CA -0.696 57.511 58.200 0.012 0.000 0.921 890 S CB 0.720 63.944 63.200 0.040 0.000 1.108 890 S HN 0.122 nan 8.310 nan 0.000 0.456 891 I N 4.263 124.811 120.570 -0.035 0.000 2.905 891 I HA 0.227 4.396 4.170 -0.001 0.000 0.297 891 I C 0.404 176.546 176.117 0.041 0.000 1.358 891 I CA -0.252 60.990 61.300 -0.097 0.000 0.975 891 I CB -0.106 37.761 38.000 -0.222 0.000 1.857 891 I HN 0.583 nan 8.210 nan 0.000 0.612 892 T N 3.637 118.273 114.554 0.136 0.000 2.784 892 T HA 0.427 4.776 4.350 -0.001 0.000 0.291 892 T C 0.615 175.339 174.700 0.040 0.000 0.942 892 T CA 0.005 62.127 62.100 0.037 0.000 1.161 892 T CB 0.650 69.498 68.868 -0.034 0.000 0.885 892 T HN 0.600 nan 8.240 nan 0.000 0.534 893 A N 3.877 126.717 122.820 0.034 0.000 2.342 893 A HA 0.658 4.977 4.320 -0.001 0.000 0.323 893 A C -0.465 177.160 177.584 0.068 0.000 1.125 893 A CA -1.052 51.032 52.037 0.079 0.000 0.785 893 A CB 0.743 19.847 19.000 0.173 0.000 1.221 893 A HN 0.877 nan 8.150 nan 0.000 0.463 894 W N 0.962 122.378 121.300 0.192 0.000 2.042 894 W HA 0.455 5.115 4.660 -0.000 0.000 0.358 894 W C -0.083 176.550 176.519 0.189 0.000 1.325 894 W CA 0.415 57.889 57.345 0.214 0.000 1.311 894 W CB 0.419 30.008 29.460 0.215 0.000 1.210 894 W HN 0.410 nan 8.180 nan 0.000 0.620 895 I N 1.463 122.368 120.570 0.558 0.000 2.865 895 I HA 0.139 4.308 4.170 -0.001 0.000 0.302 895 I C -0.018 176.325 176.117 0.376 0.000 1.140 895 I CA -1.503 60.002 61.300 0.343 0.000 1.021 895 I CB 1.478 39.619 38.000 0.234 0.000 1.233 895 I HN 0.090 nan 8.210 nan 0.000 0.427 896 K N 3.773 124.314 120.400 0.236 0.000 2.550 896 K HA -0.009 4.310 4.320 -0.001 0.000 0.280 896 K C -0.325 176.391 176.600 0.193 0.000 0.987 896 K CA 0.475 56.893 56.287 0.218 0.000 1.048 896 K CB 0.303 32.867 32.500 0.107 0.000 0.879 896 K HN 0.560 nan 8.250 nan 0.000 0.491 897 Q N 1.666 121.578 119.800 0.188 0.000 2.332 897 Q HA 0.077 4.417 4.340 -0.001 0.000 0.263 897 Q C -0.270 175.739 176.000 0.015 0.000 0.979 897 Q CA 0.247 56.056 55.803 0.008 0.000 0.885 897 Q CB 0.765 29.416 28.738 -0.144 0.000 1.218 897 Q HN 0.481 nan 8.270 nan 0.000 0.405 898 T N 1.126 115.679 114.554 -0.002 0.000 2.910 898 T HA -0.010 4.339 4.350 -0.001 0.000 0.293 898 T C 1.374 176.065 174.700 -0.016 0.000 1.015 898 T CA -0.331 61.769 62.100 0.000 0.000 1.094 898 T CB 1.413 70.283 68.868 0.004 0.000 0.968 898 T HN 0.727 nan 8.240 nan 0.000 0.521 899 S N 1.959 117.654 115.700 -0.009 0.000 2.378 899 S HA -0.210 4.259 4.470 -0.001 0.000 0.229 899 S C 2.384 176.970 174.600 -0.023 0.000 1.052 899 S CA 2.362 60.554 58.200 -0.014 0.000 1.084 899 S CB -0.582 62.613 63.200 -0.008 0.000 0.950 899 S HN 0.715 nan 8.310 nan 0.000 0.440 900 S N 0.413 116.102 115.700 -0.019 0.000 2.370 900 S HA -0.153 4.317 4.470 -0.001 0.000 0.226 900 S C 1.795 176.375 174.600 -0.033 0.000 1.033 900 S CA 1.799 59.986 58.200 -0.021 0.000 1.011 900 S CB -0.628 62.565 63.200 -0.013 0.000 0.852 900 S HN 0.711 nan 8.310 nan 0.000 0.457 901 E N 0.281 120.456 120.200 -0.042 0.000 2.051 901 E HA -0.184 4.165 4.350 -0.001 0.000 0.192 901 E C 2.335 178.873 176.600 -0.104 0.000 0.991 901 E CA 1.139 57.498 56.400 -0.068 0.000 0.799 901 E CB -0.250 29.405 29.700 -0.076 0.000 0.748 901 E HN 0.502 nan 8.360 nan 0.000 0.449 902 Q N 1.219 120.958 119.800 -0.102 0.000 2.224 902 Q HA -0.161 4.178 4.340 -0.001 0.000 0.203 902 Q C 1.844 177.801 176.000 -0.072 0.000 0.970 902 Q CA 1.135 56.874 55.803 -0.106 0.000 0.865 902 Q CB -0.011 28.685 28.738 -0.070 0.000 0.922 902 Q HN 0.123 nan 8.270 nan 0.000 0.445 903 R N -0.385 120.084 120.500 -0.052 0.000 2.313 903 R HA 0.041 4.380 4.340 -0.001 0.000 0.199 903 R C 1.336 177.613 176.300 -0.039 0.000 0.958 903 R CA 0.809 56.886 56.100 -0.038 0.000 1.047 903 R CB 0.209 30.493 30.300 -0.027 0.000 0.955 903 R HN 0.031 nan 8.270 nan 0.000 0.481 904 S N -1.488 114.183 115.700 -0.049 0.000 2.666 904 S HA 0.155 4.624 4.470 -0.001 0.000 0.239 904 S C 0.592 175.160 174.600 -0.053 0.000 1.031 904 S CA 0.503 58.677 58.200 -0.043 0.000 1.015 904 S CB 0.859 64.038 63.200 -0.034 0.000 0.981 904 S HN 0.496 nan 8.310 nan 0.000 0.547 905 G N 1.332 110.085 108.800 -0.078 0.000 2.273 905 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.280 905 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.280 905 G C 0.112 174.956 174.900 -0.093 0.000 1.047 905 G CA 0.624 45.667 45.100 -0.095 0.000 0.869 905 G HN 1.482 nan 8.290 nan 0.000 0.502 906 V N -4.856 114.994 119.914 -0.106 0.000 3.103 906 V HA 1.016 5.135 4.120 -0.001 0.000 0.311 906 V C 0.041 176.079 176.094 -0.094 0.000 1.322 906 V CA -0.007 62.261 62.300 -0.053 0.000 1.063 906 V CB 1.662 33.480 31.823 -0.008 0.000 1.090 906 V HN 1.609 nan 8.190 nan 0.000 0.462 907 S N -0.560 115.166 115.700 0.043 0.000 2.643 907 S HA 0.653 5.122 4.470 -0.001 0.000 0.266 907 S C -0.921 173.795 174.600 0.194 0.000 1.130 907 S CA 0.060 58.308 58.200 0.079 0.000 0.817 907 S CB 1.389 64.596 63.200 0.012 0.000 1.107 907 S HN 2.367 nan 8.310 nan 0.000 0.471 908 S N 1.064 116.884 115.700 0.200 0.000 2.565 908 S HA 0.837 5.306 4.470 -0.001 0.000 0.290 908 S C -0.081 174.645 174.600 0.210 0.000 1.150 908 S CA -0.120 58.182 58.200 0.169 0.000 1.058 908 S CB 1.169 64.446 63.200 0.129 0.000 1.032 908 S HN 1.178 nan 8.310 nan 0.000 0.510 909 T N -0.723 113.902 114.554 0.118 0.000 2.926 909 T HA 0.690 5.039 4.350 -0.001 0.000 0.289 909 T C -1.366 173.426 174.700 0.154 0.000 1.054 909 T CA -0.756 61.387 62.100 0.072 0.000 1.015 909 T CB 1.320 70.104 68.868 -0.140 0.000 1.167 909 T HN 0.855 nan 8.240 nan 0.000 0.526 910 Y N 0.882 121.185 120.300 0.005 0.000 2.441 910 Y HA 0.447 4.996 4.550 -0.001 0.000 0.334 910 Y C -0.917 174.984 175.900 0.001 0.000 1.061 910 Y CA -0.914 57.196 58.100 0.016 0.000 1.032 910 Y CB 1.723 40.204 38.460 0.035 0.000 1.266 910 Y HN 0.886 nan 8.280 nan 0.000 0.441 911 N N 6.315 124.711 118.700 -0.506 0.000 2.434 911 N HA 0.213 4.952 4.740 -0.001 0.000 0.272 911 N C -0.092 175.223 175.510 -0.325 0.000 1.040 911 N CA -0.114 52.742 53.050 -0.324 0.000 0.956 911 N CB 1.066 39.370 38.487 -0.305 0.000 1.108 911 N HN 0.950 nan 8.380 nan 0.000 0.481 912 L N 4.437 125.655 121.223 -0.009 0.000 2.660 912 L HA 0.171 4.511 4.340 -0.001 0.000 0.238 912 L C 1.174 178.139 176.870 0.158 0.000 1.161 912 L CA 0.287 55.227 54.840 0.167 0.000 0.937 912 L CB -0.018 42.109 42.059 0.114 0.000 1.122 912 L HN 0.643 nan 8.230 nan 0.000 0.435 913 I N -1.840 118.736 120.570 0.009 0.000 4.578 913 I HA -0.042 4.127 4.170 -0.001 0.000 0.312 913 I C 1.884 177.958 176.117 -0.072 0.000 1.224 913 I CA 0.723 62.052 61.300 0.048 0.000 1.318 913 I CB 0.615 38.593 38.000 -0.037 0.000 1.388 913 I HN 0.179 nan 8.210 nan 0.000 0.461 914 T N -2.945 111.393 114.554 -0.360 0.000 3.010 914 T HA 0.214 4.564 4.350 -0.001 0.000 0.257 914 T C 0.862 175.075 174.700 -0.812 0.000 1.020 914 T CA 0.006 61.696 62.100 -0.683 0.000 0.938 914 T CB 0.524 68.718 68.868 -1.124 0.000 1.049 914 T HN 0.287 nan 8.240 nan 0.000 0.522 915 Q N -0.531 118.818 119.800 -0.751 0.000 2.305 915 Q HA -0.196 4.143 4.340 -0.001 0.000 0.203 915 Q C -0.879 174.802 176.000 -0.531 0.000 0.663 915 Q CA 0.787 56.110 55.803 -0.800 0.000 1.389 915 Q CB -2.350 26.046 28.738 -0.570 0.000 1.566 915 Q HN 0.783 nan 8.270 nan 0.000 0.755 916 Y N 2.660 122.702 120.300 -0.431 0.000 2.713 916 Y HA 0.129 4.678 4.550 -0.002 0.000 0.341 916 Y C -1.613 174.125 175.900 -0.270 0.000 1.167 916 Y CA -1.638 56.301 58.100 -0.267 0.000 1.503 916 Y CB 0.189 38.541 38.460 -0.179 0.000 1.199 916 Y HN 0.034 nan 8.280 nan 0.000 0.525 917 P HA 0.328 nan 4.420 nan 0.000 0.294 917 P C -1.398 175.924 177.300 0.037 0.000 1.294 917 P CA -0.606 62.530 63.100 0.061 0.000 0.827 917 P CB 1.719 33.497 31.700 0.131 0.000 0.992 918 L N 1.558 122.804 121.223 0.038 0.000 2.639 918 L HA 0.662 5.001 4.340 -0.001 0.000 0.264 918 L C -2.970 173.918 176.870 0.030 0.000 0.948 918 L CA -1.827 53.023 54.840 0.017 0.000 0.912 918 L CB 2.129 44.183 42.059 -0.009 0.000 1.294 918 L HN 0.141 nan 8.230 nan 0.000 0.412 919 P HA 0.422 nan 4.420 nan 0.000 0.306 919 P C 0.658 177.980 177.300 0.037 0.000 1.309 919 P CA 0.425 63.553 63.100 0.047 0.000 0.759 919 P CB 1.169 32.892 31.700 0.040 0.000 1.314 920 G N -1.734 107.091 108.800 0.042 0.000 2.168 920 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.257 920 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.257 920 G C -0.092 174.837 174.900 0.047 0.000 0.997 920 G CA 0.129 45.249 45.100 0.033 0.000 0.708 920 G HN 0.467 nan 8.290 nan 0.000 0.520 921 V N 1.268 121.232 119.914 0.083 0.000 2.408 921 V HA 0.321 4.440 4.120 -0.001 0.000 0.267 921 V C 0.881 177.094 176.094 0.198 0.000 1.047 921 V CA -0.458 61.912 62.300 0.117 0.000 0.937 921 V CB 0.705 32.580 31.823 0.086 0.000 0.999 921 V HN 0.705 nan 8.190 nan 0.000 0.472 922 N N 4.670 123.450 118.700 0.133 0.000 2.407 922 N HA 0.070 4.809 4.740 -0.001 0.000 0.250 922 N C 1.011 176.621 175.510 0.166 0.000 1.236 922 N CA 0.225 53.330 53.050 0.091 0.000 0.879 922 N CB 1.240 39.742 38.487 0.025 0.000 1.088 922 N HN 0.410 nan 8.380 nan 0.000 0.450 923 V N 0.785 120.692 119.914 -0.010 0.000 2.215 923 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 923 V C 0.954 177.001 176.094 -0.078 0.000 1.047 923 V CA 1.697 63.895 62.300 -0.170 0.000 0.999 923 V CB -1.108 30.565 31.823 -0.251 0.000 0.635 923 V HN 0.744 nan 8.190 nan 0.000 0.450 924 N N 1.607 120.232 118.700 -0.125 0.000 2.652 924 N HA 0.286 5.025 4.740 -0.001 0.000 0.259 924 N C -0.394 174.593 175.510 -0.872 0.000 1.240 924 N CA 0.846 53.727 53.050 -0.282 0.000 0.951 924 N CB -0.453 37.897 38.487 -0.229 0.000 1.281 924 N HN 0.974 nan 8.380 nan 0.000 0.507 925 T N -2.140 112.253 114.554 -0.268 0.000 3.230 925 T HA 0.398 4.747 4.350 -0.001 0.000 0.390 925 T C -3.343 171.464 174.700 0.178 0.000 1.761 925 T CA -1.044 60.947 62.100 -0.182 0.000 1.129 925 T CB 3.144 71.849 68.868 -0.270 0.000 1.583 925 T HN -0.095 nan 8.240 nan 0.000 0.480 926 P HA 0.604 nan 4.420 nan 0.000 0.303 926 P C -0.759 176.644 177.300 0.171 0.000 1.213 926 P CA -0.649 62.633 63.100 0.302 0.000 1.251 926 P CB 1.332 33.149 31.700 0.194 0.000 1.832 927 N N -2.979 115.798 118.700 0.129 0.000 2.732 927 N HA -0.141 4.598 4.740 -0.001 0.000 0.250 927 N C 0.105 175.514 175.510 -0.168 0.000 1.097 927 N CA 1.135 54.160 53.050 -0.042 0.000 0.812 927 N CB -1.450 37.025 38.487 -0.021 0.000 1.148 927 N HN 0.443 nan 8.380 nan 0.000 0.572 928 V N -0.391 119.440 119.914 -0.139 0.000 2.732 928 V HA 0.560 4.679 4.120 -0.001 0.000 0.310 928 V C -0.107 175.879 176.094 -0.180 0.000 1.053 928 V CA -0.789 61.357 62.300 -0.258 0.000 0.957 928 V CB 1.360 32.813 31.823 -0.616 0.000 1.018 928 V HN 0.090 nan 8.190 nan 0.000 0.452 929 Y N 3.118 123.407 120.300 -0.018 0.000 2.307 929 Y HA 0.669 5.218 4.550 -0.002 0.000 0.324 929 Y C 0.836 176.868 175.900 0.221 0.000 1.238 929 Y CA 0.103 58.265 58.100 0.103 0.000 1.280 929 Y CB 1.287 39.797 38.460 0.085 0.000 1.248 929 Y HN 0.876 nan 8.280 nan 0.000 0.508 930 A N 2.632 125.684 122.820 0.386 0.000 2.391 930 A HA 0.536 4.855 4.320 -0.001 0.000 0.316 930 A C -0.942 176.784 177.584 0.238 0.000 1.381 930 A CA -0.525 51.701 52.037 0.316 0.000 0.998 930 A CB -0.530 18.583 19.000 0.189 0.000 1.147 930 A HN 0.531 nan 8.150 nan 0.000 0.545 931 V N 3.240 123.287 119.914 0.221 0.000 2.364 931 V HA 0.171 4.290 4.120 -0.001 0.000 0.272 931 V C 0.102 176.259 176.094 0.105 0.000 1.036 931 V CA -0.532 61.862 62.300 0.156 0.000 0.880 931 V CB 0.637 32.549 31.823 0.149 0.000 0.991 931 V HN 0.951 nan 8.190 nan 0.000 0.460 932 c N 5.239 123.888 118.600 0.082 0.000 2.401 932 c HA 0.706 5.276 4.570 -0.001 0.000 0.365 932 c C 0.298 174.412 174.090 0.040 0.000 1.250 932 c CA -0.737 55.620 56.329 0.047 0.000 2.131 932 c CB 0.918 43.452 42.510 0.039 0.000 2.445 932 c HN 0.622 nan 8.230 nan 0.000 0.550 933 V N 3.378 123.299 119.914 0.012 0.000 2.487 933 V HA 0.569 4.688 4.120 -0.001 0.000 0.298 933 V C -0.534 175.558 176.094 -0.003 0.000 1.028 933 V CA -0.261 62.038 62.300 -0.000 0.000 0.860 933 V CB 1.639 33.405 31.823 -0.095 0.000 0.991 933 V HN 1.010 nan 8.190 nan 0.000 0.427 934 E N 0.000 120.223 120.200 0.038 0.000 2.725 934 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 934 E CA 0.000 56.415 56.400 0.025 0.000 0.976 934 E CB 0.000 29.706 29.700 0.010 0.000 0.812 934 E HN 0.000 nan 8.360 nan 0.000 0.440