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_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 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 0.000 175.304 175.800 -0.827 0.000 0.967 752 F CA 0.000 57.489 58.000 -0.852 0.000 1.383 752 F CB 0.000 38.782 39.000 -0.364 0.000 1.145 753 F N -0.187 119.870 119.950 0.178 0.000 2.593 753 F HA 0.595 5.122 4.527 -0.000 0.000 0.320 753 F C 0.068 175.922 175.800 0.089 0.000 1.060 753 F CA -1.169 56.892 58.000 0.101 0.000 0.940 753 F CB 0.723 39.762 39.000 0.065 0.000 1.268 753 F HN 0.299 nan 8.300 nan 0.000 0.475 754 D N 0.125 120.679 120.400 0.256 0.000 2.356 754 D HA 0.036 4.676 4.640 -0.000 0.000 0.258 754 D C -0.390 175.998 176.300 0.147 0.000 1.279 754 D CA -0.125 53.969 54.000 0.157 0.000 1.016 754 D CB 0.414 41.284 40.800 0.117 0.000 1.107 754 D HN 0.750 nan 8.370 nan 0.000 0.544 755 E N 0.423 120.678 120.200 0.091 0.000 2.259 755 E HA 0.212 4.562 4.350 -0.000 0.000 0.281 755 E C -0.672 175.954 176.600 0.043 0.000 1.027 755 E CA -0.773 55.666 56.400 0.065 0.000 0.838 755 E CB 0.729 30.453 29.700 0.041 0.000 1.066 755 E HN 0.094 nan 8.360 nan 0.000 0.401 756 L N 4.490 125.728 121.223 0.025 0.000 2.534 756 L HA 0.156 4.496 4.340 -0.000 0.000 0.271 756 L C -0.795 176.043 176.870 -0.053 0.000 1.178 756 L CA 0.942 55.766 54.840 -0.027 0.000 0.907 756 L CB 0.011 42.040 42.059 -0.049 0.000 1.164 756 L HN 0.598 nan 8.230 nan 0.000 0.482 757 K N 5.405 125.753 120.400 -0.086 0.000 2.656 757 K HA 0.444 4.764 4.320 -0.000 0.000 0.253 757 K C -1.345 175.192 176.600 -0.104 0.000 1.002 757 K CA -0.308 55.936 56.287 -0.071 0.000 0.880 757 K CB 0.614 33.095 32.500 -0.032 0.000 1.232 757 K HN 0.529 nan 8.250 nan 0.000 0.456 758 I N 3.461 123.972 120.570 -0.098 0.000 2.452 758 I HA 0.074 4.244 4.170 -0.000 0.000 0.287 758 I C 0.350 176.406 176.117 -0.101 0.000 1.079 758 I CA -0.275 60.968 61.300 -0.094 0.000 1.387 758 I CB 0.644 38.620 38.000 -0.040 0.000 1.404 758 I HN 0.633 nan 8.210 nan 0.000 0.522 759 D N 5.277 125.620 120.400 -0.094 0.000 2.458 759 D HA -0.065 4.574 4.640 -0.000 0.000 0.243 759 D C 0.929 177.134 176.300 -0.160 0.000 1.146 759 D CA 0.451 54.395 54.000 -0.093 0.000 0.877 759 D CB 0.737 41.501 40.800 -0.060 0.000 1.176 759 D HN 0.502 nan 8.370 nan 0.000 0.461 760 N N 2.573 121.200 118.700 -0.122 0.000 2.120 760 N HA -0.165 4.574 4.740 -0.000 0.000 0.188 760 N C 0.054 175.487 175.510 -0.128 0.000 1.024 760 N CA 0.944 53.914 53.050 -0.132 0.000 0.852 760 N CB 0.168 38.630 38.487 -0.042 0.000 1.003 760 N HN 0.204 nan 8.380 nan 0.000 0.424 761 K N 0.088 120.436 120.400 -0.087 0.000 2.451 761 K HA 0.172 4.492 4.320 -0.000 0.000 0.280 761 K C -1.245 175.299 176.600 -0.093 0.000 1.020 761 K CA 0.014 56.256 56.287 -0.075 0.000 1.008 761 K CB 0.807 33.276 32.500 -0.052 0.000 0.917 761 K HN -0.123 nan 8.250 nan 0.000 0.478 762 V N 2.901 122.757 119.914 -0.097 0.000 2.864 762 V HA 0.173 4.293 4.120 -0.000 0.000 0.314 762 V C -0.887 175.176 176.094 -0.052 0.000 1.073 762 V CA -0.863 61.394 62.300 -0.072 0.000 0.956 762 V CB 2.013 33.788 31.823 -0.080 0.000 1.023 762 V HN 0.776 nan 8.190 nan 0.000 0.435 763 D N 3.159 123.563 120.400 0.007 0.000 2.428 763 D HA 0.306 4.946 4.640 -0.000 0.000 0.221 763 D C -0.481 175.844 176.300 0.041 0.000 1.123 763 D CA -0.201 53.801 54.000 0.003 0.000 0.869 763 D CB 0.534 41.335 40.800 0.003 0.000 1.032 763 D HN 0.232 nan 8.370 nan 0.000 0.506 764 I N 5.636 126.190 120.570 -0.027 0.000 2.452 764 I HA -0.011 4.159 4.170 -0.000 0.000 0.287 764 I C 1.607 177.734 176.117 0.016 0.000 1.079 764 I CA -0.318 60.979 61.300 -0.006 0.000 1.387 764 I CB 0.900 38.777 38.000 -0.204 0.000 1.404 764 I HN 0.418 nan 8.210 nan 0.000 0.522 765 I N 5.357 125.965 120.570 0.064 0.000 2.264 765 I HA -0.186 3.983 4.170 -0.000 0.000 0.248 765 I C 2.273 178.284 176.117 -0.177 0.000 1.111 765 I CA 1.372 62.630 61.300 -0.069 0.000 1.382 765 I CB -1.959 35.971 38.000 -0.116 0.000 1.060 765 I HN 0.744 nan 8.210 nan 0.000 0.418 766 G N 2.692 111.398 108.800 -0.157 0.000 2.587 766 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 766 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 766 G C 0.964 175.820 174.900 -0.074 0.000 1.240 766 G CA 0.954 45.972 45.100 -0.136 0.000 0.794 766 G HN 0.683 nan 8.290 nan 0.000 0.580 767 N N -0.170 118.502 118.700 -0.046 0.000 2.458 767 N HA 0.102 4.842 4.740 -0.000 0.000 0.274 767 N C -0.174 175.298 175.510 -0.062 0.000 1.242 767 N CA 0.032 53.042 53.050 -0.067 0.000 0.904 767 N CB 0.280 38.718 38.487 -0.081 0.000 1.206 767 N HN 0.129 nan 8.380 nan 0.000 0.510 768 N N -0.447 118.218 118.700 -0.060 0.000 2.681 768 N HA -0.170 4.570 4.740 -0.000 0.000 0.250 768 N C -0.734 174.745 175.510 -0.052 0.000 1.133 768 N CA 0.557 53.577 53.050 -0.050 0.000 0.732 768 N CB -1.424 37.039 38.487 -0.040 0.000 1.107 768 N HN 0.360 nan 8.380 nan 0.000 0.559 769 V N 0.067 119.939 119.914 -0.069 0.000 2.539 769 V HA 0.456 4.576 4.120 -0.000 0.000 0.292 769 V C 0.282 176.327 176.094 -0.082 0.000 1.045 769 V CA -0.595 61.660 62.300 -0.075 0.000 0.945 769 V CB 1.560 33.327 31.823 -0.093 0.000 0.993 769 V HN 0.076 nan 8.190 nan 0.000 0.464 770 R N 3.769 124.229 120.500 -0.066 0.000 2.275 770 R HA 0.746 5.086 4.340 -0.000 0.000 0.326 770 R C 0.102 176.360 176.300 -0.070 0.000 0.973 770 R CA 0.129 56.191 56.100 -0.064 0.000 0.854 770 R CB 1.355 31.629 30.300 -0.043 0.000 1.156 770 R HN 0.966 nan 8.270 nan 0.000 0.487 771 G N 0.648 109.393 108.800 -0.092 0.000 2.606 771 G HA2 0.282 4.242 3.960 -0.000 0.000 0.300 771 G HA3 0.282 4.242 3.960 -0.000 0.000 0.300 771 G C -1.241 173.598 174.900 -0.101 0.000 1.360 771 G CA -0.780 44.268 45.100 -0.086 0.000 0.783 771 G HN 0.323 nan 8.290 nan 0.000 0.484 772 E N -0.086 120.066 120.200 -0.079 0.000 2.398 772 E HA 0.114 4.464 4.350 -0.000 0.000 0.263 772 E C -0.055 176.480 176.600 -0.108 0.000 1.046 772 E CA -0.550 55.812 56.400 -0.063 0.000 0.908 772 E CB 1.854 31.540 29.700 -0.023 0.000 0.963 772 E HN 0.399 nan 8.360 nan 0.000 0.431 773 L N 3.915 125.081 121.223 -0.095 0.000 2.615 773 L HA 0.068 4.408 4.340 -0.000 0.000 0.271 773 L C -2.229 174.605 176.870 -0.059 0.000 1.183 773 L CA -0.724 53.997 54.840 -0.198 0.000 0.933 773 L CB -0.327 41.631 42.059 -0.169 0.000 1.199 773 L HN 0.237 nan 8.230 nan 0.000 0.487 774 P HA -0.010 nan 4.420 nan 0.000 0.266 774 P C -0.045 177.469 177.300 0.356 0.000 1.186 774 P CA 0.204 63.353 63.100 0.082 0.000 0.767 774 P CB 0.558 32.262 31.700 0.006 0.000 0.820 775 N N 2.204 121.008 118.700 0.173 0.000 2.109 775 N HA -0.058 4.682 4.740 -0.000 0.000 0.188 775 N C 0.441 175.872 175.510 -0.133 0.000 1.034 775 N CA 0.687 53.756 53.050 0.031 0.000 0.846 775 N CB -0.437 38.014 38.487 -0.059 0.000 1.010 775 N HN 0.479 nan 8.380 nan 0.000 0.425 776 I N -1.107 119.407 120.570 -0.094 0.000 2.371 776 I HA 0.340 4.510 4.170 -0.000 0.000 0.290 776 I C -0.434 175.825 176.117 0.237 0.000 1.028 776 I CA -0.829 60.264 61.300 -0.346 0.000 1.345 776 I CB 0.532 38.163 38.000 -0.614 0.000 1.407 776 I HN -0.068 nan 8.210 nan 0.000 0.501 777 W N 5.980 127.179 121.300 -0.169 0.000 2.848 777 W HA 0.738 5.398 4.660 -0.000 0.000 0.396 777 W C -0.725 175.506 176.519 -0.481 0.000 1.553 777 W CA -1.339 55.827 57.345 -0.298 0.000 1.488 777 W CB 0.686 29.980 29.460 -0.277 0.000 1.732 777 W HN 0.457 nan 8.180 nan 0.000 0.681 778 L N 1.568 122.459 121.223 -0.552 0.000 2.611 778 L HA 0.221 4.561 4.340 -0.000 0.000 0.263 778 L C -0.044 176.526 176.870 -0.500 0.000 0.969 778 L CA -0.546 53.991 54.840 -0.506 0.000 0.894 778 L CB 1.298 42.961 42.059 -0.660 0.000 1.229 778 L HN 0.504 nan 8.230 nan 0.000 0.416 779 Q N 4.325 123.929 119.800 -0.327 0.000 2.394 779 Q HA -0.120 4.220 4.340 -0.000 0.000 0.347 779 Q C -0.526 175.235 176.000 -0.398 0.000 1.144 779 Q CA 1.197 56.732 55.803 -0.447 0.000 1.050 779 Q CB 0.124 28.466 28.738 -0.659 0.000 1.188 779 Q HN 0.718 nan 8.270 nan 0.000 0.406 780 Y N -0.361 119.803 120.300 -0.226 0.000 3.689 780 Y HA -0.293 4.256 4.550 -0.000 0.000 0.221 780 Y C 0.615 176.404 175.900 -0.184 0.000 1.247 780 Y CA -0.299 57.668 58.100 -0.222 0.000 1.671 780 Y CB -1.982 36.241 38.460 -0.395 0.000 1.521 780 Y HN 0.729 nan 8.280 nan 0.000 0.632 781 G N 0.493 109.151 108.800 -0.238 0.000 2.462 781 G HA2 0.685 4.644 3.960 -0.000 0.000 0.319 781 G HA3 0.685 4.644 3.960 -0.000 0.000 0.319 781 G C -0.624 174.347 174.900 0.119 0.000 1.171 781 G CA -0.532 44.289 45.100 -0.464 0.000 0.920 781 G HN 0.243 nan 8.290 nan 0.000 0.499 782 Q N -1.127 119.054 119.800 0.635 0.000 2.456 782 Q HA 0.625 4.965 4.340 -0.000 0.000 0.284 782 Q C -1.507 174.864 176.000 0.618 0.000 1.061 782 Q CA -0.715 55.378 55.803 0.483 0.000 0.799 782 Q CB 2.996 31.880 28.738 0.243 0.000 1.445 782 Q HN 0.683 nan 8.270 nan 0.000 0.411 783 F N -2.136 117.914 119.950 0.166 0.000 2.628 783 F HA 0.594 5.120 4.527 -0.000 0.000 0.309 783 F C -1.148 174.634 175.800 -0.031 0.000 1.108 783 F CA -1.230 56.799 58.000 0.049 0.000 0.971 783 F CB 1.335 40.338 39.000 0.005 0.000 1.279 783 F HN 0.081 nan 8.300 nan 0.000 0.441 784 K N 3.329 123.732 120.400 0.006 0.000 2.201 784 K HA 0.549 4.868 4.320 -0.000 0.000 0.278 784 K C -0.942 175.634 176.600 -0.040 0.000 1.027 784 K CA -0.622 55.594 56.287 -0.117 0.000 0.909 784 K CB 1.913 34.358 32.500 -0.090 0.000 1.062 784 K HN 0.689 nan 8.250 nan 0.000 0.465 785 L N 2.834 123.964 121.223 -0.155 0.000 2.325 785 L HA 0.330 4.670 4.340 -0.000 0.000 0.279 785 L C -0.042 176.862 176.870 0.056 0.000 1.054 785 L CA -0.724 54.100 54.840 -0.026 0.000 0.804 785 L CB 1.188 43.265 42.059 0.031 0.000 1.200 785 L HN 0.388 nan 8.230 nan 0.000 0.436 786 K N 2.353 122.810 120.400 0.095 0.000 2.185 786 K HA 0.685 5.005 4.320 -0.000 0.000 0.269 786 K C -0.888 175.768 176.600 0.093 0.000 0.987 786 K CA -0.209 56.148 56.287 0.118 0.000 0.865 786 K CB 1.678 34.206 32.500 0.046 0.000 1.090 786 K HN 0.618 nan 8.250 nan 0.000 0.450 787 A N 2.537 125.378 122.820 0.036 0.000 2.337 787 A HA 0.753 5.073 4.320 -0.000 0.000 0.331 787 A C -0.848 176.546 177.584 -0.317 0.000 1.137 787 A CA -0.482 51.318 52.037 -0.394 0.000 0.807 787 A CB 1.124 19.436 19.000 -1.147 0.000 1.250 787 A HN 0.858 nan 8.150 nan 0.000 0.468 788 S N 0.101 115.625 115.700 -0.293 0.000 2.720 788 S HA 0.900 5.370 4.470 -0.000 0.000 0.287 788 S C 0.425 175.081 174.600 0.092 0.000 1.168 788 S CA 0.023 58.242 58.200 0.032 0.000 0.832 788 S CB 0.694 63.911 63.200 0.028 0.000 1.166 788 S HN 2.735 nan 8.310 nan 0.000 0.493 789 G N -0.245 108.656 108.800 0.168 0.000 2.740 789 G HA2 0.323 4.283 3.960 -0.000 0.000 0.250 789 G HA3 0.323 4.283 3.960 -0.000 0.000 0.250 789 G C 0.876 175.910 174.900 0.222 0.000 1.358 789 G CA 0.335 45.535 45.100 0.166 0.000 0.897 789 G HN 2.768 nan 8.290 nan 0.000 0.567 790 G N -1.251 107.638 108.800 0.148 0.000 2.796 790 G HA2 0.217 4.177 3.960 -0.000 0.000 0.226 790 G HA3 0.217 4.177 3.960 -0.000 0.000 0.226 790 G C 0.533 175.255 174.900 -0.296 0.000 1.381 790 G CA 0.834 45.927 45.100 -0.012 0.000 0.867 790 G HN 2.407 nan 8.290 nan 0.000 0.552 791 D N 0.770 120.754 120.400 -0.693 0.000 2.332 791 D HA 0.316 4.956 4.640 -0.000 0.000 0.244 791 D C 1.742 177.771 176.300 -0.451 0.000 1.136 791 D CA 1.355 54.808 54.000 -0.912 0.000 0.884 791 D CB -0.364 39.905 40.800 -0.884 0.000 0.906 791 D HN 2.190 nan 8.370 nan 0.000 0.520 792 G N 0.812 109.354 108.800 -0.430 0.000 3.757 792 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.215 792 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.215 792 G C 0.596 174.914 174.900 -0.970 0.000 1.411 792 G CA 0.443 45.220 45.100 -0.539 0.000 0.896 792 G HN 0.842 nan 8.290 nan 0.000 0.581 793 T N 0.210 114.399 114.554 -0.609 0.000 2.888 793 T HA 0.545 4.895 4.350 -0.000 0.000 0.301 793 T C -0.275 174.104 174.700 -0.535 0.000 1.001 793 T CA 0.212 62.021 62.100 -0.484 0.000 1.147 793 T CB 1.126 69.847 68.868 -0.245 0.000 0.931 793 T HN 0.651 nan 8.240 nan 0.000 0.541 794 Y N 0.906 121.134 120.300 -0.119 0.000 2.562 794 Y HA 0.685 5.235 4.550 -0.000 0.000 0.343 794 Y C 0.364 176.111 175.900 -0.255 0.000 1.025 794 Y CA -1.618 56.323 58.100 -0.265 0.000 1.082 794 Y CB 2.393 40.628 38.460 -0.376 0.000 1.264 794 Y HN 0.830 nan 8.280 nan 0.000 0.478 795 S N 1.718 117.278 115.700 -0.233 0.000 2.736 795 S HA 0.608 5.078 4.470 -0.000 0.000 0.285 795 S C -1.784 172.700 174.600 -0.192 0.000 1.163 795 S CA -0.672 57.461 58.200 -0.112 0.000 1.025 795 S CB 0.132 63.318 63.200 -0.024 0.000 1.030 795 S HN 0.526 nan 8.310 nan 0.000 0.486 796 W N 3.381 124.739 121.300 0.097 0.000 2.367 796 W HA 0.756 5.416 4.660 -0.000 0.000 0.369 796 W C -0.210 176.427 176.519 0.196 0.000 1.276 796 W CA -0.738 56.677 57.345 0.116 0.000 1.415 796 W CB 0.219 29.729 29.460 0.082 0.000 1.306 796 W HN 0.724 nan 8.180 nan 0.000 0.669 797 Y N -0.279 120.192 120.300 0.285 0.000 2.598 797 Y HA 0.369 4.919 4.550 -0.000 0.000 0.333 797 Y C -1.266 174.716 175.900 0.137 0.000 1.196 797 Y CA -0.933 57.262 58.100 0.159 0.000 1.145 797 Y CB 0.995 39.517 38.460 0.103 0.000 1.349 797 Y HN 0.451 nan 8.280 nan 0.000 0.469 798 S N 2.801 118.395 115.700 -0.177 0.000 2.503 798 S HA 0.354 4.824 4.470 -0.000 0.000 0.301 798 S C -0.165 174.237 174.600 -0.329 0.000 1.087 798 S CA -0.598 57.545 58.200 -0.096 0.000 1.042 798 S CB 1.549 64.698 63.200 -0.084 0.000 1.043 798 S HN 0.825 nan 8.310 nan 0.000 0.489 799 E N 2.151 122.366 120.200 0.026 0.000 2.463 799 E HA 0.130 4.480 4.350 -0.000 0.000 0.191 799 E C -0.442 176.157 176.600 -0.001 0.000 1.083 799 E CA 0.026 56.479 56.400 0.088 0.000 0.872 799 E CB 0.116 29.930 29.700 0.190 0.000 0.966 799 E HN 0.398 nan 8.360 nan 0.000 0.491 800 N N -0.874 117.790 118.700 -0.060 0.000 3.063 800 N HA 0.016 4.756 4.740 -0.000 0.000 0.242 800 N C -0.077 175.406 175.510 -0.045 0.000 1.146 800 N CA -0.045 52.984 53.050 -0.035 0.000 0.974 800 N CB 0.899 39.392 38.487 0.010 0.000 1.584 800 N HN -0.256 nan 8.380 nan 0.000 0.636 801 T N 0.139 114.658 114.554 -0.058 0.000 2.867 801 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 801 T C 1.757 176.454 174.700 -0.006 0.000 1.057 801 T CA 1.686 63.758 62.100 -0.047 0.000 1.136 801 T CB -0.054 68.783 68.868 -0.052 0.000 0.874 801 T HN 0.537 nan 8.240 nan 0.000 0.466 802 S N 0.823 116.528 115.700 0.007 0.000 2.370 802 S HA -0.106 4.364 4.470 -0.000 0.000 0.226 802 S C 1.894 176.525 174.600 0.051 0.000 1.033 802 S CA 0.917 59.135 58.200 0.030 0.000 1.011 802 S CB -0.308 62.908 63.200 0.027 0.000 0.852 802 S HN 0.305 nan 8.310 nan 0.000 0.457 803 I N 0.761 121.365 120.570 0.056 0.000 2.585 803 I HA 0.386 4.556 4.170 -0.000 0.000 0.254 803 I C 1.221 177.396 176.117 0.097 0.000 1.129 803 I CA 0.776 62.134 61.300 0.096 0.000 1.455 803 I CB -1.178 36.887 38.000 0.108 0.000 1.111 803 I HN 0.424 nan 8.210 nan 0.000 0.433 804 A N -0.752 122.098 122.820 0.051 0.000 2.581 804 A HA 0.741 5.061 4.320 -0.000 0.000 0.290 804 A C -0.596 176.976 177.584 -0.021 0.000 1.119 804 A CA -0.277 51.771 52.037 0.019 0.000 0.670 804 A CB 1.563 20.580 19.000 0.029 0.000 1.280 804 A HN 0.020 nan 8.150 nan 0.000 0.425 805 T N -0.554 113.965 114.554 -0.058 0.000 2.883 805 T HA 0.691 5.041 4.350 -0.000 0.000 0.301 805 T C -1.817 172.807 174.700 -0.127 0.000 1.158 805 T CA -0.195 61.854 62.100 -0.085 0.000 1.007 805 T CB 1.687 70.509 68.868 -0.078 0.000 1.186 805 T HN 1.785 nan 8.240 nan 0.000 0.499 806 V N 2.905 122.750 119.914 -0.115 0.000 3.000 806 V HA 0.527 4.647 4.120 -0.000 0.000 0.300 806 V C -1.662 174.366 176.094 -0.110 0.000 1.251 806 V CA -0.846 61.364 62.300 -0.149 0.000 0.972 806 V CB 2.269 34.016 31.823 -0.127 0.000 1.065 806 V HN 1.072 nan 8.190 nan 0.000 0.431 807 D N 4.720 125.022 120.400 -0.163 0.000 2.478 807 D HA 0.518 5.158 4.640 -0.000 0.000 0.263 807 D C 0.926 177.169 176.300 -0.095 0.000 1.153 807 D CA 0.020 53.958 54.000 -0.104 0.000 1.038 807 D CB 1.755 42.486 40.800 -0.116 0.000 1.120 807 D HN 0.690 nan 8.370 nan 0.000 0.564 808 A N -0.573 122.255 122.820 0.013 0.000 2.248 808 A HA -0.019 4.301 4.320 -0.000 0.000 0.210 808 A C 1.677 179.331 177.584 0.117 0.000 1.174 808 A CA 1.459 53.592 52.037 0.161 0.000 0.750 808 A CB -0.882 18.206 19.000 0.147 0.000 0.780 808 A HN 0.554 nan 8.150 nan 0.000 0.478 809 S N -3.068 112.544 115.700 -0.147 0.000 2.512 809 S HA 0.426 4.896 4.470 -0.000 0.000 0.216 809 S C 1.301 175.572 174.600 -0.548 0.000 1.006 809 S CA 1.010 59.114 58.200 -0.160 0.000 0.915 809 S CB 0.156 63.295 63.200 -0.102 0.000 0.824 809 S HN 1.760 nan 8.310 nan 0.000 0.497 810 G N 1.467 109.582 108.800 -1.142 0.000 2.163 810 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.213 810 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.213 810 G C -0.116 174.331 174.900 -0.755 0.000 0.991 810 G CA 0.032 44.222 45.100 -1.517 0.000 0.653 810 G HN 0.655 nan 8.290 nan 0.000 0.518 811 K N 1.269 121.358 120.400 -0.518 0.000 2.310 811 K HA 0.515 4.835 4.320 -0.000 0.000 0.290 811 K C 0.042 176.380 176.600 -0.437 0.000 1.077 811 K CA -0.333 55.726 56.287 -0.380 0.000 0.922 811 K CB 0.639 32.994 32.500 -0.240 0.000 1.057 811 K HN 0.029 nan 8.250 nan 0.000 0.479 812 V N 3.796 123.331 119.914 -0.632 0.000 2.532 812 V HA 0.280 4.400 4.120 -0.000 0.000 0.295 812 V C -0.173 175.596 176.094 -0.541 0.000 1.041 812 V CA -0.529 61.354 62.300 -0.695 0.000 0.926 812 V CB 1.890 33.034 31.823 -1.131 0.000 0.992 812 V HN 0.817 nan 8.190 nan 0.000 0.457 813 T N 5.716 120.101 114.554 -0.281 0.000 2.812 813 T HA 0.589 4.939 4.350 -0.000 0.000 0.282 813 T C -0.451 174.214 174.700 -0.059 0.000 0.990 813 T CA -0.398 61.632 62.100 -0.117 0.000 0.960 813 T CB 1.102 69.927 68.868 -0.072 0.000 0.948 813 T HN 0.323 nan 8.240 nan 0.000 0.438 814 L N 3.674 124.875 121.223 -0.036 0.000 2.349 814 L HA 0.418 4.758 4.340 -0.000 0.000 0.275 814 L C 1.150 178.052 176.870 0.053 0.000 1.115 814 L CA -0.358 54.448 54.840 -0.055 0.000 0.820 814 L CB 0.505 42.407 42.059 -0.261 0.000 1.135 814 L HN 0.660 nan 8.230 nan 0.000 0.445 815 N N 1.518 120.269 118.700 0.086 0.000 2.211 815 N HA 0.222 4.962 4.740 -0.000 0.000 0.216 815 N C 0.284 175.830 175.510 0.061 0.000 1.240 815 N CA 0.184 53.321 53.050 0.145 0.000 0.895 815 N CB 1.942 40.536 38.487 0.178 0.000 1.102 815 N HN 0.696 nan 8.380 nan 0.000 0.498 816 G N 0.436 109.289 108.800 0.089 0.000 2.703 816 G HA2 0.274 4.234 3.960 -0.000 0.000 0.294 816 G HA3 0.274 4.234 3.960 -0.000 0.000 0.294 816 G C -1.480 173.499 174.900 0.132 0.000 1.451 816 G CA -0.633 44.511 45.100 0.073 0.000 0.869 816 G HN -0.062 nan 8.290 nan 0.000 0.516 817 K N 0.357 120.795 120.400 0.064 0.000 2.402 817 K HA 0.535 4.855 4.320 -0.000 0.000 0.285 817 K C 0.314 176.922 176.600 0.013 0.000 1.054 817 K CA 0.712 57.005 56.287 0.010 0.000 1.001 817 K CB 0.241 32.705 32.500 -0.060 0.000 0.946 817 K HN 1.152 nan 8.250 nan 0.000 0.473 818 G N 1.662 110.478 108.800 0.026 0.000 2.361 818 G HA2 0.086 4.046 3.960 -0.000 0.000 0.299 818 G HA3 0.086 4.046 3.960 -0.000 0.000 0.299 818 G C -1.464 173.486 174.900 0.082 0.000 1.544 818 G CA -0.862 44.258 45.100 0.032 0.000 0.860 818 G HN 0.461 nan 8.290 nan 0.000 0.610 819 S N -1.252 114.478 115.700 0.050 0.000 2.616 819 S HA 0.863 5.333 4.470 -0.000 0.000 0.277 819 S C -0.144 174.498 174.600 0.070 0.000 1.234 819 S CA -0.473 57.768 58.200 0.069 0.000 1.028 819 S CB 1.720 64.936 63.200 0.027 0.000 0.988 819 S HN 1.346 nan 8.310 nan 0.000 0.522 820 V N 1.935 121.888 119.914 0.064 0.000 3.279 820 V HA 0.515 4.635 4.120 -0.000 0.000 0.296 820 V C -1.608 174.499 176.094 0.022 0.000 1.470 820 V CA -0.566 61.764 62.300 0.050 0.000 1.065 820 V CB 2.250 34.112 31.823 0.065 0.000 1.124 820 V HN 0.606 nan 8.190 nan 0.000 0.461 821 V N 3.657 123.600 119.914 0.047 0.000 2.604 821 V HA 0.608 4.728 4.120 -0.000 0.000 0.305 821 V C -0.847 175.320 176.094 0.123 0.000 1.043 821 V CA -0.612 61.726 62.300 0.063 0.000 0.888 821 V CB 1.852 33.723 31.823 0.081 0.000 0.995 821 V HN 0.556 nan 8.190 nan 0.000 0.429 822 I N 4.616 125.282 120.570 0.160 0.000 2.389 822 I HA 0.476 4.646 4.170 -0.000 0.000 0.288 822 I C -0.103 176.180 176.117 0.276 0.000 0.999 822 I CA -0.596 60.858 61.300 0.256 0.000 1.129 822 I CB 1.792 39.983 38.000 0.318 0.000 1.288 822 I HN 0.565 nan 8.210 nan 0.000 0.444 823 K N 4.984 125.544 120.400 0.266 0.000 2.339 823 K HA 0.677 4.997 4.320 -0.000 0.000 0.264 823 K C -0.368 176.281 176.600 0.081 0.000 0.986 823 K CA -0.430 55.948 56.287 0.150 0.000 0.866 823 K CB 2.175 34.725 32.500 0.084 0.000 1.103 823 K HN 0.687 nan 8.250 nan 0.000 0.441 824 A N 2.362 125.136 122.820 -0.076 0.000 2.310 824 A HA 0.515 4.835 4.320 -0.000 0.000 0.299 824 A C -0.395 177.021 177.584 -0.281 0.000 1.147 824 A CA -0.220 51.580 52.037 -0.395 0.000 0.818 824 A CB 0.896 19.410 19.000 -0.811 0.000 1.096 824 A HN 0.557 nan 8.150 nan 0.000 0.495 825 T N 1.760 116.152 114.554 -0.270 0.000 2.949 825 T HA 0.486 4.836 4.350 -0.000 0.000 0.300 825 T C 0.146 174.774 174.700 -0.119 0.000 0.988 825 T CA -0.190 61.815 62.100 -0.158 0.000 0.993 825 T CB 0.939 69.737 68.868 -0.117 0.000 0.984 825 T HN 1.011 nan 8.240 nan 0.000 0.442 826 S N 2.195 117.850 115.700 -0.075 0.000 2.645 826 S HA 0.532 5.002 4.470 -0.000 0.000 0.266 826 S C 1.806 176.341 174.600 -0.109 0.000 1.258 826 S CA -0.135 58.029 58.200 -0.061 0.000 0.990 826 S CB 0.963 64.141 63.200 -0.038 0.000 0.967 826 S HN 0.778 nan 8.310 nan 0.000 0.556 827 G N 0.668 109.377 108.800 -0.151 0.000 2.450 827 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.220 827 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.220 827 G C 0.564 175.389 174.900 -0.125 0.000 1.130 827 G CA 0.784 45.803 45.100 -0.134 0.000 0.760 827 G HN 0.927 nan 8.290 nan 0.000 0.557 828 D N 0.761 121.054 120.400 -0.178 0.000 3.008 828 D HA 0.091 4.731 4.640 -0.000 0.000 0.242 828 D C 0.372 176.640 176.300 -0.053 0.000 1.222 828 D CA -0.244 53.686 54.000 -0.117 0.000 0.883 828 D CB -0.008 40.671 40.800 -0.203 0.000 1.110 828 D HN 0.017 nan 8.370 nan 0.000 0.455 829 K N -0.006 120.364 120.400 -0.050 0.000 2.852 829 K HA -0.257 4.063 4.320 -0.000 0.000 0.248 829 K C 0.056 176.636 176.600 -0.033 0.000 0.967 829 K CA 0.755 57.020 56.287 -0.037 0.000 0.724 829 K CB -1.573 30.917 32.500 -0.018 0.000 1.223 829 K HN 0.613 nan 8.250 nan 0.000 0.480 830 Q N 0.076 119.852 119.800 -0.040 0.000 2.259 830 Q HA 0.272 4.611 4.340 -0.000 0.000 0.249 830 Q C -0.199 175.768 176.000 -0.054 0.000 0.914 830 Q CA 0.168 55.952 55.803 -0.032 0.000 0.904 830 Q CB 1.220 29.946 28.738 -0.020 0.000 1.213 830 Q HN 0.028 nan 8.270 nan 0.000 0.428 831 T N 1.445 115.971 114.554 -0.048 0.000 2.928 831 T HA 0.472 4.822 4.350 -0.000 0.000 0.296 831 T C -0.743 173.931 174.700 -0.042 0.000 1.000 831 T CA -0.520 61.544 62.100 -0.059 0.000 0.989 831 T CB 1.283 70.119 68.868 -0.053 0.000 1.005 831 T HN 0.274 nan 8.240 nan 0.000 0.442 832 V N 1.824 121.706 119.914 -0.053 0.000 2.960 832 V HA 0.766 4.885 4.120 -0.000 0.000 0.315 832 V C -0.186 175.923 176.094 0.026 0.000 1.087 832 V CA -0.877 61.411 62.300 -0.019 0.000 0.982 832 V CB 2.371 34.167 31.823 -0.045 0.000 1.039 832 V HN 0.899 nan 8.190 nan 0.000 0.437 833 S N 1.537 117.280 115.700 0.071 0.000 2.605 833 S HA 0.523 4.993 4.470 -0.000 0.000 0.308 833 S C -1.203 173.524 174.600 0.213 0.000 1.113 833 S CA -0.400 57.876 58.200 0.126 0.000 1.049 833 S CB 0.855 64.112 63.200 0.094 0.000 1.001 833 S HN 0.689 nan 8.310 nan 0.000 0.480 834 Y N 3.308 123.672 120.300 0.106 0.000 2.323 834 Y HA 0.522 5.072 4.550 -0.000 0.000 0.331 834 Y C 0.540 176.518 175.900 0.130 0.000 1.092 834 Y CA -0.601 57.572 58.100 0.121 0.000 1.150 834 Y CB 0.840 39.400 38.460 0.167 0.000 1.200 834 Y HN 0.643 nan 8.280 nan 0.000 0.472 835 T N 4.268 118.638 114.554 -0.306 0.000 2.918 835 T HA 0.609 4.959 4.350 -0.000 0.000 0.286 835 T C -0.739 173.604 174.700 -0.595 0.000 1.026 835 T CA -0.858 61.052 62.100 -0.317 0.000 1.031 835 T CB 1.552 70.368 68.868 -0.085 0.000 1.046 835 T HN 0.550 nan 8.240 nan 0.000 0.479 836 I N 2.192 122.610 120.570 -0.254 0.000 2.354 836 I HA 0.338 4.508 4.170 -0.000 0.000 0.286 836 I C 0.194 176.357 176.117 0.076 0.000 1.007 836 I CA -1.046 60.203 61.300 -0.086 0.000 1.167 836 I CB 1.480 39.524 38.000 0.073 0.000 1.320 836 I HN 0.360 nan 8.210 nan 0.000 0.458 837 K N 5.749 126.210 120.400 0.101 0.000 2.250 837 K HA 0.398 4.718 4.320 -0.000 0.000 0.285 837 K C 0.122 176.747 176.600 0.042 0.000 1.097 837 K CA -0.258 56.069 56.287 0.067 0.000 0.913 837 K CB 1.142 33.666 32.500 0.040 0.000 1.179 837 K HN 0.786 nan 8.250 nan 0.000 0.462 838 A N 6.443 129.245 122.820 -0.031 0.000 2.608 838 A HA -0.097 4.223 4.320 -0.000 0.000 0.247 838 A C -1.586 175.701 177.584 -0.496 0.000 0.972 838 A CA -0.235 51.645 52.037 -0.262 0.000 0.838 838 A CB -0.684 18.215 19.000 -0.169 0.000 0.856 838 A HN 0.469 nan 8.150 nan 0.000 0.478 839 P HA 0.074 nan 4.420 nan 0.000 0.274 839 P C 0.968 177.945 177.300 -0.538 0.000 1.260 839 P CA 0.392 62.859 63.100 -1.055 0.000 0.793 839 P CB 0.792 31.359 31.700 -1.889 0.000 1.048 840 S N 0.110 115.546 115.700 -0.439 0.000 2.395 840 S HA -0.025 4.445 4.470 -0.000 0.000 0.225 840 S C 0.412 174.934 174.600 -0.129 0.000 1.027 840 S CA 0.638 58.694 58.200 -0.240 0.000 0.965 840 S CB -0.839 62.231 63.200 -0.216 0.000 0.812 840 S HN 0.615 nan 8.310 nan 0.000 0.482 841 Y N -1.123 119.037 120.300 -0.233 0.000 2.592 841 Y HA 0.734 5.284 4.550 -0.000 0.000 0.334 841 Y C -0.984 174.797 175.900 -0.198 0.000 1.136 841 Y CA -1.931 56.059 58.100 -0.184 0.000 1.042 841 Y CB 0.812 39.210 38.460 -0.104 0.000 1.325 841 Y HN 0.219 nan 8.280 nan 0.000 0.457 842 M N 3.605 123.295 119.600 0.149 0.000 2.602 842 M HA 0.725 5.205 4.480 -0.000 0.000 0.312 842 M C -2.142 174.226 176.300 0.113 0.000 1.181 842 M CA -0.893 54.469 55.300 0.102 0.000 0.910 842 M CB 1.677 34.290 32.600 0.022 0.000 1.723 842 M HN 0.706 nan 8.290 nan 0.000 0.459 843 I N 4.063 124.665 120.570 0.054 0.000 2.355 843 I HA 0.418 4.588 4.170 -0.000 0.000 0.288 843 I C -0.911 175.155 176.117 -0.084 0.000 0.999 843 I CA -0.399 60.898 61.300 -0.005 0.000 1.163 843 I CB 1.474 39.483 38.000 0.014 0.000 1.316 843 I HN 0.753 nan 8.210 nan 0.000 0.454 844 K N 5.496 125.851 120.400 -0.075 0.000 2.270 844 K HA 0.584 4.903 4.320 -0.000 0.000 0.255 844 K C -0.860 175.724 176.600 -0.026 0.000 0.936 844 K CA -0.742 55.484 56.287 -0.101 0.000 0.809 844 K CB 2.755 35.195 32.500 -0.101 0.000 1.131 844 K HN 0.214 nan 8.250 nan 0.000 0.427 845 V N 3.017 122.943 119.914 0.019 0.000 2.320 845 V HA 0.090 4.210 4.120 -0.000 0.000 0.265 845 V C -0.047 176.154 176.094 0.177 0.000 1.048 845 V CA -0.500 61.856 62.300 0.094 0.000 0.865 845 V CB 0.566 32.439 31.823 0.082 0.000 1.043 845 V HN 0.750 nan 8.190 nan 0.000 0.474 846 D N 2.709 123.209 120.400 0.167 0.000 2.403 846 D HA 0.320 4.960 4.640 -0.000 0.000 0.278 846 D C 0.813 177.250 176.300 0.230 0.000 1.230 846 D CA -0.423 53.675 54.000 0.163 0.000 1.062 846 D CB 0.584 41.443 40.800 0.098 0.000 1.119 846 D HN 0.644 nan 8.370 nan 0.000 0.557 847 K N -0.301 120.182 120.400 0.139 0.000 2.202 847 K HA 0.159 4.479 4.320 -0.000 0.000 0.238 847 K C -0.350 176.247 176.600 -0.006 0.000 1.070 847 K CA -0.407 55.929 56.287 0.083 0.000 0.859 847 K CB 0.190 32.703 32.500 0.022 0.000 1.140 847 K HN 0.278 nan 8.250 nan 0.000 0.515 848 Q N -0.278 119.416 119.800 -0.175 0.000 2.243 848 Q HA 0.522 4.862 4.340 -0.000 0.000 0.252 848 Q C -0.931 174.991 176.000 -0.130 0.000 0.909 848 Q CA -0.764 54.871 55.803 -0.280 0.000 0.922 848 Q CB 1.866 30.330 28.738 -0.456 0.000 1.215 848 Q HN 0.666 nan 8.270 nan 0.000 0.427 849 A N 1.979 124.787 122.820 -0.019 0.000 2.610 849 A HA 0.543 4.863 4.320 -0.000 0.000 0.291 849 A C -1.815 175.902 177.584 0.221 0.000 1.086 849 A CA -0.747 51.277 52.037 -0.023 0.000 0.677 849 A CB 0.686 19.679 19.000 -0.012 0.000 1.278 849 A HN 0.541 nan 8.150 nan 0.000 0.414 850 Y N 0.046 120.448 120.300 0.170 0.000 2.426 850 Y HA 0.202 4.752 4.550 -0.000 0.000 0.344 850 Y C 1.674 177.532 175.900 -0.070 0.000 1.256 850 Y CA 0.577 58.810 58.100 0.221 0.000 1.451 850 Y CB 0.041 38.561 38.460 0.101 0.000 1.342 850 Y HN 0.829 nan 8.280 nan 0.000 0.600 851 Y N 1.754 121.741 120.300 -0.522 0.000 2.040 851 Y HA -0.363 4.187 4.550 -0.000 0.000 0.275 851 Y C 2.169 177.757 175.900 -0.521 0.000 1.171 851 Y CA 2.491 59.774 58.100 -1.363 0.000 1.123 851 Y CB -0.713 36.683 38.460 -1.773 0.000 0.963 851 Y HN 0.677 nan 8.280 nan 0.000 0.493 852 A N 0.238 122.956 122.820 -0.171 0.000 1.848 852 A HA -0.373 3.947 4.320 -0.000 0.000 0.217 852 A C 2.062 179.544 177.584 -0.171 0.000 1.220 852 A CA 2.472 54.445 52.037 -0.106 0.000 0.645 852 A CB -1.573 17.432 19.000 0.008 0.000 0.842 852 A HN 0.628 nan 8.150 nan 0.000 0.451 853 D N -0.593 119.771 120.400 -0.061 0.000 2.239 853 D HA -0.094 4.546 4.640 -0.000 0.000 0.202 853 D C 1.873 178.102 176.300 -0.118 0.000 0.993 853 D CA 1.702 55.667 54.000 -0.057 0.000 0.874 853 D CB -0.210 40.583 40.800 -0.011 0.000 0.922 853 D HN 0.414 nan 8.370 nan 0.000 0.464 854 A N -0.024 122.668 122.820 -0.214 0.000 1.832 854 A HA -0.118 4.202 4.320 -0.000 0.000 0.214 854 A C 2.351 179.774 177.584 -0.268 0.000 1.200 854 A CA 1.612 53.515 52.037 -0.222 0.000 0.610 854 A CB -0.934 17.894 19.000 -0.287 0.000 0.842 854 A HN 0.317 nan 8.150 nan 0.000 0.444 855 M N 0.398 119.717 119.600 -0.469 0.000 2.204 855 M HA -0.292 4.188 4.480 -0.000 0.000 0.255 855 M C 2.550 178.746 176.300 -0.173 0.000 1.073 855 M CA 2.730 57.828 55.300 -0.337 0.000 1.084 855 M CB -0.296 32.084 32.600 -0.367 0.000 1.289 855 M HN 0.672 nan 8.290 nan 0.000 0.419 856 S N 0.192 115.806 115.700 -0.144 0.000 2.365 856 S HA -0.217 4.253 4.470 -0.000 0.000 0.225 856 S C 1.748 176.308 174.600 -0.067 0.000 1.039 856 S CA 1.905 60.054 58.200 -0.085 0.000 1.033 856 S CB -1.058 62.103 63.200 -0.066 0.000 0.887 856 S HN 0.594 nan 8.310 nan 0.000 0.447 857 I N 0.894 121.422 120.570 -0.069 0.000 2.194 857 I HA -0.192 3.978 4.170 -0.000 0.000 0.246 857 I C 2.024 178.119 176.117 -0.036 0.000 1.093 857 I CA 1.163 62.437 61.300 -0.043 0.000 1.355 857 I CB -0.504 37.477 38.000 -0.032 0.000 1.046 857 I HN 0.441 nan 8.210 nan 0.000 0.413 858 c N 0.813 119.383 118.600 -0.050 0.000 2.578 858 c HA 0.105 4.675 4.570 -0.000 0.000 0.285 858 c C 1.206 175.269 174.090 -0.045 0.000 1.297 858 c CA -0.366 55.939 56.329 -0.041 0.000 1.690 858 c CB -1.790 40.693 42.510 -0.044 0.000 1.773 858 c HN 0.447 nan 8.230 nan 0.000 0.594 859 K N 1.699 122.071 120.400 -0.047 0.000 3.077 859 K HA -0.202 4.118 4.320 -0.000 0.000 0.264 859 K C -0.099 176.474 176.600 -0.044 0.000 1.008 859 K CA 0.668 56.930 56.287 -0.042 0.000 0.740 859 K CB -1.602 30.879 32.500 -0.031 0.000 1.273 859 K HN 0.692 nan 8.250 nan 0.000 0.477 860 N N -1.065 117.599 118.700 -0.058 0.000 2.783 860 N HA -0.213 4.527 4.740 -0.000 0.000 0.247 860 N C -0.476 175.006 175.510 -0.046 0.000 1.089 860 N CA 1.251 54.269 53.050 -0.053 0.000 0.690 860 N CB -0.936 37.529 38.487 -0.038 0.000 0.991 860 N HN 0.423 nan 8.380 nan 0.000 0.552 861 L N 0.365 121.557 121.223 -0.052 0.000 3.186 861 L HA 0.344 4.684 4.340 -0.000 0.000 0.292 861 L C 0.425 177.260 176.870 -0.058 0.000 1.303 861 L CA -0.166 54.643 54.840 -0.053 0.000 0.940 861 L CB 0.274 42.303 42.059 -0.049 0.000 1.358 861 L HN 0.050 nan 8.230 nan 0.000 0.581 862 L N 0.901 122.095 121.223 -0.047 0.000 2.468 862 L HA 0.386 4.726 4.340 -0.000 0.000 0.254 862 L C -1.766 175.077 176.870 -0.045 0.000 1.171 862 L CA -1.785 53.038 54.840 -0.028 0.000 0.809 862 L CB -0.012 42.051 42.059 0.007 0.000 1.155 862 L HN -0.008 nan 8.230 nan 0.000 0.473 863 P HA -0.007 nan 4.420 nan 0.000 0.261 863 P C 0.056 177.329 177.300 -0.046 0.000 1.203 863 P CA -0.015 63.033 63.100 -0.086 0.000 0.767 863 P CB 0.690 32.360 31.700 -0.050 0.000 0.785 864 S N 1.707 117.357 115.700 -0.083 0.000 2.603 864 S HA 0.053 4.523 4.470 -0.000 0.000 0.229 864 S C 0.627 175.209 174.600 -0.029 0.000 0.972 864 S CA 0.186 58.360 58.200 -0.044 0.000 0.935 864 S CB -0.921 62.244 63.200 -0.057 0.000 0.769 864 S HN 0.720 nan 8.310 nan 0.000 0.536 865 T N -2.572 111.959 114.554 -0.039 0.000 2.913 865 T HA 0.195 4.544 4.350 -0.000 0.000 0.341 865 T C 0.109 174.764 174.700 -0.075 0.000 1.855 865 T CA -0.722 61.356 62.100 -0.036 0.000 1.049 865 T CB 1.233 70.080 68.868 -0.036 0.000 1.769 865 T HN -0.044 nan 8.240 nan 0.000 0.511 866 Q N 0.351 120.097 119.800 -0.089 0.000 2.173 866 Q HA -0.199 4.141 4.340 -0.000 0.000 0.208 866 Q C 1.719 177.540 176.000 -0.298 0.000 0.989 866 Q CA 2.624 58.298 55.803 -0.215 0.000 0.872 866 Q CB -0.644 27.992 28.738 -0.169 0.000 0.909 866 Q HN 0.828 nan 8.270 nan 0.000 0.420 867 T N 0.237 114.696 114.554 -0.158 0.000 2.833 867 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 867 T C 1.801 176.467 174.700 -0.056 0.000 1.054 867 T CA 1.291 63.328 62.100 -0.105 0.000 1.135 867 T CB -0.190 68.655 68.868 -0.037 0.000 0.869 867 T HN 0.173 nan 8.240 nan 0.000 0.466 868 V N 1.197 121.072 119.914 -0.065 0.000 2.660 868 V HA -0.136 3.984 4.120 -0.000 0.000 0.257 868 V C 2.164 178.279 176.094 0.034 0.000 1.088 868 V CA 1.454 63.729 62.300 -0.041 0.000 1.106 868 V CB -0.765 30.924 31.823 -0.224 0.000 0.686 868 V HN 0.454 nan 8.190 nan 0.000 0.481 869 L N 0.015 121.193 121.223 -0.074 0.000 2.262 869 L HA 0.012 4.352 4.340 -0.000 0.000 0.197 869 L C 2.748 179.625 176.870 0.012 0.000 1.073 869 L CA 1.070 55.894 54.840 -0.028 0.000 0.800 869 L CB -0.789 41.210 42.059 -0.100 0.000 0.987 869 L HN 0.410 nan 8.230 nan 0.000 0.470 870 S N -0.026 115.516 115.700 -0.264 0.000 2.380 870 S HA -0.279 4.191 4.470 -0.000 0.000 0.229 870 S C 1.535 176.242 174.600 0.178 0.000 1.043 870 S CA 1.892 60.082 58.200 -0.017 0.000 1.038 870 S CB -0.742 62.380 63.200 -0.129 0.000 0.872 870 S HN 0.343 nan 8.310 nan 0.000 0.456 871 D N 1.618 122.093 120.400 0.124 0.000 2.158 871 D HA -0.018 4.622 4.640 -0.000 0.000 0.197 871 D C 1.806 178.240 176.300 0.223 0.000 0.995 871 D CA 1.285 55.382 54.000 0.161 0.000 0.846 871 D CB -0.385 40.508 40.800 0.154 0.000 0.941 871 D HN 0.522 nan 8.370 nan 0.000 0.456 872 I N -0.578 120.156 120.570 0.273 0.000 2.193 872 I HA -0.258 3.911 4.170 -0.000 0.000 0.240 872 I C 2.156 178.489 176.117 0.361 0.000 1.084 872 I CA 0.687 62.191 61.300 0.340 0.000 1.365 872 I CB -0.338 37.827 38.000 0.274 0.000 1.064 872 I HN -0.005 nan 8.210 nan 0.000 0.410 873 Y N 2.266 122.712 120.300 0.242 0.000 2.132 873 Y HA -0.396 4.154 4.550 -0.000 0.000 0.280 873 Y C 2.183 178.204 175.900 0.202 0.000 1.193 873 Y CA 2.095 60.336 58.100 0.236 0.000 1.157 873 Y CB -0.342 38.276 38.460 0.264 0.000 0.966 873 Y HN 0.248 nan 8.280 nan 0.000 0.511 874 D N -0.770 119.805 120.400 0.292 0.000 2.078 874 D HA -0.166 4.474 4.640 -0.000 0.000 0.193 874 D C 2.402 178.732 176.300 0.050 0.000 0.990 874 D CA 1.926 56.023 54.000 0.160 0.000 0.827 874 D CB -0.481 40.416 40.800 0.161 0.000 0.975 874 D HN 0.347 nan 8.370 nan 0.000 0.451 875 S N -0.578 115.175 115.700 0.088 0.000 2.368 875 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 875 S C 1.606 176.066 174.600 -0.233 0.000 1.029 875 S CA 0.918 59.088 58.200 -0.051 0.000 0.988 875 S CB -0.135 63.095 63.200 0.050 0.000 0.838 875 S HN 0.388 nan 8.310 nan 0.000 0.462 876 W N 0.669 121.974 121.300 0.008 0.000 2.866 876 W HA 0.494 5.154 4.660 -0.000 0.000 0.258 876 W C 1.190 177.759 176.519 0.084 0.000 1.183 876 W CA 0.590 57.969 57.345 0.056 0.000 1.451 876 W CB -0.364 29.073 29.460 -0.040 0.000 0.959 876 W HN 0.438 nan 8.180 nan 0.000 0.622 877 G N 0.822 109.654 108.800 0.053 0.000 2.712 877 G HA2 0.170 4.130 3.960 -0.000 0.000 0.683 877 G HA3 0.170 4.130 3.960 -0.000 0.000 0.683 877 G C -0.074 174.754 174.900 -0.120 0.000 1.320 877 G CA -0.883 44.032 45.100 -0.309 0.000 0.847 877 G HN 0.637 nan 8.290 nan 0.000 0.553 878 A N 0.187 122.896 122.820 -0.185 0.000 2.583 878 A HA 0.560 4.880 4.320 -0.000 0.000 0.249 878 A C 1.960 179.673 177.584 0.216 0.000 1.035 878 A CA 1.554 53.690 52.037 0.166 0.000 0.777 878 A CB -0.187 18.920 19.000 0.179 0.000 0.942 878 A HN 2.572 nan 8.150 nan 0.000 0.516 879 A N 3.314 126.247 122.820 0.188 0.000 1.883 879 A HA -0.268 4.051 4.320 -0.000 0.000 0.217 879 A C 1.810 179.606 177.584 0.354 0.000 1.186 879 A CA 1.882 54.039 52.037 0.201 0.000 0.624 879 A CB -1.118 17.723 19.000 -0.264 0.000 0.822 879 A HN 1.127 nan 8.150 nan 0.000 0.444 880 N N -0.749 118.080 118.700 0.214 0.000 2.503 880 N HA -0.187 4.553 4.740 -0.000 0.000 0.189 880 N C 1.302 176.916 175.510 0.173 0.000 1.048 880 N CA 1.180 54.362 53.050 0.220 0.000 0.905 880 N CB -0.237 38.326 38.487 0.126 0.000 0.951 880 N HN 0.483 nan 8.380 nan 0.000 0.446 881 K N -0.622 119.856 120.400 0.130 0.000 2.487 881 K HA 0.039 4.359 4.320 -0.000 0.000 0.192 881 K C -0.497 175.977 176.600 -0.210 0.000 1.027 881 K CA 0.249 56.502 56.287 -0.056 0.000 1.054 881 K CB 0.125 32.537 32.500 -0.147 0.000 0.824 881 K HN 0.235 nan 8.250 nan 0.000 0.510 882 Y N -0.995 119.413 120.300 0.179 0.000 2.453 882 Y HA 0.040 4.590 4.550 -0.000 0.000 0.326 882 Y C 1.750 177.726 175.900 0.127 0.000 1.186 882 Y CA -0.345 57.863 58.100 0.181 0.000 1.200 882 Y CB 1.523 40.145 38.460 0.271 0.000 1.247 882 Y HN -0.195 nan 8.280 nan 0.000 0.482 883 S N 0.087 115.904 115.700 0.195 0.000 2.372 883 S HA -0.300 4.170 4.470 -0.000 0.000 0.227 883 S C 1.907 176.514 174.600 0.012 0.000 1.044 883 S CA 2.080 60.320 58.200 0.067 0.000 1.050 883 S CB -0.458 62.755 63.200 0.022 0.000 0.901 883 S HN 0.834 nan 8.310 nan 0.000 0.447 884 H N -1.137 117.835 119.070 -0.163 0.000 2.555 884 H HA 0.058 4.614 4.556 -0.000 0.000 0.269 884 H C 0.100 175.108 175.328 -0.534 0.000 0.988 884 H CA 0.934 56.722 56.048 -0.433 0.000 1.178 884 H CB 0.084 29.465 29.762 -0.635 0.000 1.373 884 H HN 0.633 nan 8.280 nan 0.000 0.588 885 Y N -1.010 119.389 120.300 0.165 0.000 2.675 885 Y HA 0.177 4.727 4.550 -0.000 0.000 0.248 885 Y C 2.115 178.046 175.900 0.051 0.000 1.161 885 Y CA -0.158 58.005 58.100 0.104 0.000 1.203 885 Y CB 0.621 39.170 38.460 0.147 0.000 1.262 885 Y HN 0.021 nan 8.280 nan 0.000 0.544 886 S N 0.244 116.017 115.700 0.122 0.000 2.407 886 S HA -0.289 4.181 4.470 -0.000 0.000 0.235 886 S C 2.197 176.830 174.600 0.055 0.000 1.036 886 S CA 1.981 60.224 58.200 0.073 0.000 1.013 886 S CB -0.472 62.740 63.200 0.020 0.000 0.820 886 S HN 0.672 nan 8.310 nan 0.000 0.476 887 S N 0.871 116.594 115.700 0.039 0.000 2.447 887 S HA 0.054 4.524 4.470 -0.000 0.000 0.233 887 S C 0.613 175.246 174.600 0.055 0.000 1.006 887 S CA 0.390 58.610 58.200 0.032 0.000 0.957 887 S CB -0.522 62.686 63.200 0.013 0.000 0.773 887 S HN 0.406 nan 8.310 nan 0.000 0.507 888 M N 1.515 121.165 119.600 0.083 0.000 2.478 888 M HA 0.470 4.950 4.480 -0.000 0.000 0.327 888 M C 0.493 176.827 176.300 0.057 0.000 1.187 888 M CA -0.642 54.703 55.300 0.076 0.000 1.022 888 M CB 1.031 33.684 32.600 0.087 0.000 1.629 888 M HN -0.157 nan 8.290 nan 0.000 0.461 889 N N -0.255 118.472 118.700 0.044 0.000 2.402 889 N HA 0.085 4.825 4.740 -0.000 0.000 0.174 889 N C -0.125 175.395 175.510 0.017 0.000 1.027 889 N CA 0.271 53.339 53.050 0.030 0.000 0.891 889 N CB 0.561 39.063 38.487 0.024 0.000 1.016 889 N HN 0.678 nan 8.380 nan 0.000 0.439 890 S N -0.621 115.089 115.700 0.017 0.000 2.579 890 S HA 0.654 5.124 4.470 -0.000 0.000 0.272 890 S C -1.745 172.835 174.600 -0.033 0.000 1.141 890 S CA -0.741 57.452 58.200 -0.011 0.000 0.843 890 S CB 0.897 64.094 63.200 -0.005 0.000 1.122 890 S HN -0.018 nan 8.310 nan 0.000 0.468 891 I N 3.184 123.695 120.570 -0.098 0.000 2.649 891 I HA 0.197 4.367 4.170 -0.000 0.000 0.275 891 I C -0.547 175.503 176.117 -0.111 0.000 1.180 891 I CA -0.321 60.846 61.300 -0.222 0.000 1.049 891 I CB 1.698 39.460 38.000 -0.397 0.000 1.234 891 I HN 0.595 nan 8.210 nan 0.000 0.506 892 T N 3.920 118.494 114.554 0.032 0.000 2.851 892 T HA 0.606 4.956 4.350 -0.000 0.000 0.298 892 T C 0.222 174.948 174.700 0.043 0.000 0.977 892 T CA -0.365 61.728 62.100 -0.011 0.000 1.126 892 T CB 1.473 70.304 68.868 -0.062 0.000 0.916 892 T HN 0.571 nan 8.240 nan 0.000 0.529 893 A N 2.814 125.640 122.820 0.010 0.000 2.386 893 A HA 0.645 4.965 4.320 -0.000 0.000 0.311 893 A C -1.043 176.603 177.584 0.104 0.000 1.068 893 A CA -1.021 51.065 52.037 0.082 0.000 0.743 893 A CB 0.911 19.986 19.000 0.126 0.000 1.258 893 A HN 0.914 nan 8.150 nan 0.000 0.429 894 W N 1.312 122.709 121.300 0.161 0.000 2.218 894 W HA 0.524 5.184 4.660 -0.000 0.000 0.326 894 W C -0.061 176.561 176.519 0.172 0.000 1.276 894 W CA 0.029 57.492 57.345 0.197 0.000 1.210 894 W CB 0.843 30.435 29.460 0.219 0.000 1.143 894 W HN 0.373 nan 8.180 nan 0.000 0.563 895 I N 3.793 124.662 120.570 0.498 0.000 2.410 895 I HA 0.081 4.251 4.170 -0.000 0.000 0.286 895 I C 0.229 176.534 176.117 0.314 0.000 1.009 895 I CA -1.276 60.199 61.300 0.293 0.000 1.111 895 I CB 1.362 39.470 38.000 0.180 0.000 1.262 895 I HN 0.307 nan 8.210 nan 0.000 0.443 896 K N 7.848 128.408 120.400 0.266 0.000 2.392 896 K HA -0.152 4.168 4.320 -0.000 0.000 0.259 896 K C 0.306 176.994 176.600 0.147 0.000 1.141 896 K CA 0.352 56.798 56.287 0.266 0.000 1.208 896 K CB 0.348 32.923 32.500 0.125 0.000 0.786 896 K HN 0.649 nan 8.250 nan 0.000 0.498 897 Q N 2.893 122.704 119.800 0.018 0.000 2.315 897 Q HA -0.004 4.336 4.340 -0.000 0.000 0.289 897 Q C 0.138 176.092 176.000 -0.075 0.000 1.044 897 Q CA 0.189 55.886 55.803 -0.177 0.000 0.920 897 Q CB 0.458 28.878 28.738 -0.531 0.000 1.214 897 Q HN 0.647 nan 8.270 nan 0.000 0.392 898 T N -0.526 113.993 114.554 -0.058 0.000 2.689 898 T HA 0.087 4.437 4.350 -0.000 0.000 0.308 898 T C 1.302 175.971 174.700 -0.051 0.000 1.021 898 T CA -0.109 61.969 62.100 -0.036 0.000 0.973 898 T CB 0.931 69.784 68.868 -0.025 0.000 1.113 898 T HN 0.821 nan 8.240 nan 0.000 0.522 899 S N 0.260 115.938 115.700 -0.036 0.000 2.362 899 S HA -0.113 4.357 4.470 -0.000 0.000 0.221 899 S C 2.327 176.902 174.600 -0.042 0.000 1.032 899 S CA 1.193 59.370 58.200 -0.038 0.000 0.973 899 S CB -1.359 61.826 63.200 -0.025 0.000 0.849 899 S HN 0.985 nan 8.310 nan 0.000 0.465 900 S N 1.986 117.666 115.700 -0.034 0.000 2.383 900 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 900 S C 1.782 176.357 174.600 -0.042 0.000 1.030 900 S CA 1.219 59.399 58.200 -0.032 0.000 1.002 900 S CB -0.882 62.304 63.200 -0.023 0.000 0.829 900 S HN 0.715 nan 8.310 nan 0.000 0.467 901 E N 1.107 121.276 120.200 -0.052 0.000 2.049 901 E HA -0.234 4.116 4.350 -0.000 0.000 0.198 901 E C 2.352 178.897 176.600 -0.092 0.000 1.007 901 E CA 1.342 57.702 56.400 -0.068 0.000 0.809 901 E CB -0.327 29.321 29.700 -0.086 0.000 0.749 901 E HN 0.563 nan 8.360 nan 0.000 0.450 902 Q N 1.217 120.949 119.800 -0.112 0.000 2.248 902 Q HA -0.218 4.122 4.340 -0.000 0.000 0.208 902 Q C 2.022 177.975 176.000 -0.079 0.000 0.984 902 Q CA 1.291 57.023 55.803 -0.119 0.000 0.875 902 Q CB -0.064 28.610 28.738 -0.106 0.000 0.910 902 Q HN 0.229 nan 8.270 nan 0.000 0.433 903 R N -0.102 120.363 120.500 -0.058 0.000 2.081 903 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 903 R C 1.783 178.059 176.300 -0.040 0.000 1.131 903 R CA 1.561 57.636 56.100 -0.043 0.000 0.960 903 R CB 0.014 30.294 30.300 -0.032 0.000 0.856 903 R HN 0.223 nan 8.270 nan 0.000 0.436 904 S N -0.897 114.778 115.700 -0.042 0.000 2.618 904 S HA 0.226 4.696 4.470 -0.000 0.000 0.242 904 S C 0.885 175.460 174.600 -0.041 0.000 0.972 904 S CA 0.110 58.289 58.200 -0.035 0.000 1.004 904 S CB 1.001 64.186 63.200 -0.025 0.000 0.778 904 S HN 0.498 nan 8.310 nan 0.000 0.459 905 G N 0.832 109.597 108.800 -0.059 0.000 2.225 905 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.267 905 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.267 905 G C 0.126 174.981 174.900 -0.075 0.000 1.024 905 G CA 0.594 45.651 45.100 -0.071 0.000 0.784 905 G HN 1.610 nan 8.290 nan 0.000 0.507 906 V N -4.332 115.533 119.914 -0.082 0.000 3.167 906 V HA 0.989 5.109 4.120 -0.000 0.000 0.310 906 V C -0.189 175.842 176.094 -0.105 0.000 1.207 906 V CA 0.131 62.406 62.300 -0.041 0.000 1.059 906 V CB 1.890 33.728 31.823 0.026 0.000 1.079 906 V HN 1.391 nan 8.190 nan 0.000 0.446 907 S N 0.240 115.949 115.700 0.015 0.000 2.651 907 S HA 0.838 5.308 4.470 -0.000 0.000 0.279 907 S C -0.402 174.332 174.600 0.223 0.000 1.148 907 S CA 0.098 58.304 58.200 0.010 0.000 0.837 907 S CB 1.894 64.971 63.200 -0.205 0.000 1.138 907 S HN 2.145 nan 8.310 nan 0.000 0.478 908 S N 0.978 116.787 115.700 0.182 0.000 2.722 908 S HA 0.897 5.367 4.470 -0.000 0.000 0.292 908 S C -0.076 174.645 174.600 0.202 0.000 1.135 908 S CA -0.294 57.999 58.200 0.155 0.000 1.003 908 S CB 1.155 64.411 63.200 0.094 0.000 1.067 908 S HN 1.146 nan 8.310 nan 0.000 0.546 909 T N -2.026 112.598 114.554 0.117 0.000 2.804 909 T HA 0.701 5.051 4.350 -0.000 0.000 0.290 909 T C -1.636 173.159 174.700 0.158 0.000 1.099 909 T CA -0.652 61.509 62.100 0.101 0.000 1.011 909 T CB 1.156 69.976 68.868 -0.080 0.000 1.291 909 T HN 0.815 nan 8.240 nan 0.000 0.523 910 Y N 0.401 120.689 120.300 -0.021 0.000 2.571 910 Y HA 0.585 5.135 4.550 -0.000 0.000 0.341 910 Y C -1.403 174.468 175.900 -0.047 0.000 1.076 910 Y CA -1.158 56.923 58.100 -0.032 0.000 1.029 910 Y CB 2.059 40.512 38.460 -0.012 0.000 1.308 910 Y HN 0.880 nan 8.280 nan 0.000 0.461 911 N N 5.389 123.717 118.700 -0.620 0.000 2.424 911 N HA 0.231 4.971 4.740 -0.000 0.000 0.271 911 N C 0.325 175.580 175.510 -0.426 0.000 0.985 911 N CA -0.149 52.657 53.050 -0.407 0.000 0.921 911 N CB 1.260 39.550 38.487 -0.328 0.000 1.149 911 N HN 0.966 nan 8.380 nan 0.000 0.492 912 L N 2.872 124.001 121.223 -0.156 0.000 2.265 912 L HA -0.138 4.202 4.340 -0.000 0.000 0.215 912 L C 1.141 178.050 176.870 0.065 0.000 1.117 912 L CA 0.963 55.794 54.840 -0.014 0.000 0.782 912 L CB -0.076 41.928 42.059 -0.091 0.000 0.914 912 L HN 0.567 nan 8.230 nan 0.000 0.441 913 I N -1.158 119.403 120.570 -0.015 0.000 2.899 913 I HA -0.113 4.057 4.170 -0.000 0.000 0.257 913 I C 2.532 178.696 176.117 0.078 0.000 1.115 913 I CA 1.370 62.721 61.300 0.086 0.000 1.451 913 I CB -0.490 37.527 38.000 0.028 0.000 1.251 913 I HN 0.137 nan 8.210 nan 0.000 0.456 914 T N -2.028 112.468 114.554 -0.097 0.000 3.065 914 T HA 0.052 4.401 4.350 -0.000 0.000 0.252 914 T C 0.976 175.467 174.700 -0.349 0.000 1.099 914 T CA 0.540 62.545 62.100 -0.157 0.000 1.063 914 T CB -0.156 68.638 68.868 -0.122 0.000 0.948 914 T HN 0.431 nan 8.240 nan 0.000 0.506 915 Q N -0.379 119.045 119.800 -0.626 0.000 2.305 915 Q HA -0.235 4.105 4.340 -0.000 0.000 0.203 915 Q C -0.003 175.633 176.000 -0.607 0.000 0.663 915 Q CA 0.981 56.242 55.803 -0.902 0.000 1.389 915 Q CB -2.441 25.893 28.738 -0.673 0.000 1.566 915 Q HN 0.631 nan 8.270 nan 0.000 0.755 916 N N 2.612 121.074 118.700 -0.398 0.000 2.429 916 N HA 0.117 4.857 4.740 -0.000 0.000 0.271 916 N C -2.260 173.147 175.510 -0.171 0.000 1.272 916 N CA -1.095 51.826 53.050 -0.214 0.000 0.921 916 N CB 0.773 39.172 38.487 -0.146 0.000 1.128 916 N HN 0.115 nan 8.380 nan 0.000 0.481 917 P HA 0.278 nan 4.420 nan 0.000 0.281 917 P C -1.274 176.041 177.300 0.025 0.000 1.249 917 P CA -0.603 62.542 63.100 0.075 0.000 0.810 917 P CB 1.470 33.250 31.700 0.133 0.000 1.008 918 L N 4.114 125.359 121.223 0.036 0.000 2.528 918 L HA 0.460 4.800 4.340 -0.000 0.000 0.267 918 L C -2.490 174.397 176.870 0.029 0.000 0.961 918 L CA -1.973 52.875 54.840 0.014 0.000 0.866 918 L CB 2.213 44.262 42.059 -0.016 0.000 1.248 918 L HN 0.284 nan 8.230 nan 0.000 0.404 919 P HA 0.251 nan 4.420 nan 0.000 0.277 919 P C 0.218 177.537 177.300 0.033 0.000 1.271 919 P CA -0.055 63.064 63.100 0.032 0.000 0.795 919 P CB 0.762 32.475 31.700 0.022 0.000 1.101 920 G N -0.278 108.543 108.800 0.035 0.000 2.385 920 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.284 920 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.284 920 G C 0.020 174.952 174.900 0.053 0.000 0.899 920 G CA -0.054 45.067 45.100 0.036 0.000 1.204 920 G HN 0.417 nan 8.290 nan 0.000 0.486 921 V N 1.187 121.158 119.914 0.095 0.000 2.339 921 V HA 0.127 4.247 4.120 -0.000 0.000 0.261 921 V C 0.799 177.023 176.094 0.216 0.000 1.058 921 V CA -1.029 61.342 62.300 0.118 0.000 0.897 921 V CB 0.228 32.094 31.823 0.072 0.000 1.052 921 V HN 0.549 nan 8.190 nan 0.000 0.480 922 N N 2.905 121.685 118.700 0.133 0.000 2.219 922 N HA -0.023 4.717 4.740 -0.000 0.000 0.263 922 N C 1.402 177.059 175.510 0.246 0.000 1.269 922 N CA 0.273 53.391 53.050 0.115 0.000 0.831 922 N CB 0.809 39.322 38.487 0.043 0.000 1.059 922 N HN 0.591 nan 8.380 nan 0.000 0.475 923 V N -0.218 119.776 119.914 0.132 0.000 2.527 923 V HA -0.241 3.878 4.120 -0.000 0.000 0.255 923 V C 0.607 176.761 176.094 0.100 0.000 1.081 923 V CA 1.472 63.815 62.300 0.072 0.000 1.092 923 V CB -0.430 31.304 31.823 -0.148 0.000 0.673 923 V HN 0.561 nan 8.190 nan 0.000 0.470 924 N N 0.766 119.391 118.700 -0.125 0.000 2.802 924 N HA 0.236 4.976 4.740 -0.000 0.000 0.288 924 N C -0.128 175.222 175.510 -0.266 0.000 1.268 924 N CA 0.223 52.900 53.050 -0.622 0.000 1.035 924 N CB 0.294 38.392 38.487 -0.648 0.000 1.353 924 N HN 0.533 nan 8.380 nan 0.000 0.522 925 T N 0.939 115.614 114.554 0.201 0.000 2.855 925 T HA 0.503 4.853 4.350 -0.000 0.000 0.281 925 T C -2.373 172.579 174.700 0.419 0.000 1.007 925 T CA -1.309 60.950 62.100 0.264 0.000 1.009 925 T CB 2.268 71.226 68.868 0.150 0.000 0.983 925 T HN 0.014 nan 8.240 nan 0.000 0.455 926 P HA 0.468 nan 4.420 nan 0.000 0.281 926 P C -0.622 176.679 177.300 0.002 0.000 1.281 926 P CA -0.706 62.479 63.100 0.142 0.000 0.811 926 P CB 0.332 32.094 31.700 0.104 0.000 1.154 927 N N -2.392 116.259 118.700 -0.082 0.000 2.758 927 N HA -0.093 4.647 4.740 -0.000 0.000 0.248 927 N C -1.303 174.122 175.510 -0.140 0.000 1.076 927 N CA 0.675 53.646 53.050 -0.133 0.000 0.696 927 N CB -2.036 36.422 38.487 -0.048 0.000 0.979 927 N HN 0.045 nan 8.380 nan 0.000 0.550 928 V N 0.345 120.134 119.914 -0.209 0.000 2.569 928 V HA 0.451 4.571 4.120 -0.000 0.000 0.301 928 V C -0.113 175.902 176.094 -0.132 0.000 1.044 928 V CA -0.971 61.180 62.300 -0.248 0.000 0.874 928 V CB 1.042 32.441 31.823 -0.706 0.000 1.002 928 V HN 0.091 nan 8.190 nan 0.000 0.424 929 Y N 1.858 122.131 120.300 -0.045 0.000 2.326 929 Y HA 0.686 5.236 4.550 -0.000 0.000 0.324 929 Y C 0.788 176.781 175.900 0.155 0.000 1.291 929 Y CA -0.593 57.543 58.100 0.060 0.000 1.348 929 Y CB 1.029 39.515 38.460 0.044 0.000 1.294 929 Y HN 0.728 nan 8.280 nan 0.000 0.525 930 A N 1.531 124.528 122.820 0.296 0.000 2.252 930 A HA 0.615 4.935 4.320 -0.000 0.000 0.309 930 A C -1.207 176.481 177.584 0.175 0.000 1.285 930 A CA -0.561 51.606 52.037 0.217 0.000 0.900 930 A CB -0.329 18.742 19.000 0.118 0.000 1.157 930 A HN 0.497 nan 8.150 nan 0.000 0.536 931 V N 2.798 122.799 119.914 0.145 0.000 2.334 931 V HA 0.204 4.324 4.120 -0.000 0.000 0.281 931 V C -0.207 175.907 176.094 0.033 0.000 1.016 931 V CA -0.688 61.662 62.300 0.083 0.000 0.832 931 V CB 0.775 32.642 31.823 0.074 0.000 0.999 931 V HN 0.930 nan 8.190 nan 0.000 0.439 932 c N 5.167 123.772 118.600 0.009 0.000 2.325 932 c HA 0.488 5.058 4.570 -0.000 0.000 0.347 932 c C 0.599 174.663 174.090 -0.044 0.000 1.263 932 c CA -0.893 55.424 56.329 -0.021 0.000 1.806 932 c CB 0.330 42.829 42.510 -0.018 0.000 2.405 932 c HN 0.631 nan 8.230 nan 0.000 0.537 933 V N 5.572 125.439 119.914 -0.077 0.000 2.353 933 V HA 0.205 4.325 4.120 -0.000 0.000 0.264 933 V C 0.422 176.466 176.094 -0.083 0.000 1.049 933 V CA 0.169 62.393 62.300 -0.126 0.000 0.896 933 V CB 0.011 31.672 31.823 -0.270 0.000 1.025 933 V HN 0.799 nan 8.190 nan 0.000 0.475 934 E N 0.000 120.179 120.200 -0.036 0.000 2.725 934 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 934 E CA 0.000 56.385 56.400 -0.026 0.000 0.976 934 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 934 E HN 0.000 nan 8.360 nan 0.000 0.440