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_D 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 0.000 175.617 175.800 -0.305 0.000 0.967 752 F CA 0.000 57.863 58.000 -0.228 0.000 1.383 752 F CB 0.000 38.958 39.000 -0.070 0.000 1.145 753 F N 0.508 120.603 119.950 0.241 0.000 2.577 753 F HA 0.564 5.092 4.527 0.000 0.000 0.318 753 F C -0.348 175.519 175.800 0.111 0.000 1.065 753 F CA -1.174 56.904 58.000 0.130 0.000 0.929 753 F CB 1.634 40.683 39.000 0.083 0.000 1.237 753 F HN 0.326 nan 8.300 nan 0.000 0.468 754 D N -0.584 119.999 120.400 0.305 0.000 2.388 754 D HA 0.337 4.978 4.640 0.000 0.000 0.254 754 D C -0.780 175.594 176.300 0.124 0.000 1.111 754 D CA -0.843 53.264 54.000 0.177 0.000 0.993 754 D CB 0.440 41.324 40.800 0.141 0.000 1.118 754 D HN 0.534 nan 8.370 nan 0.000 0.502 755 E N 0.342 120.586 120.200 0.073 0.000 2.351 755 E HA 0.068 4.418 4.350 0.000 0.000 0.266 755 E C -0.467 176.145 176.600 0.021 0.000 1.031 755 E CA -0.623 55.799 56.400 0.037 0.000 0.911 755 E CB 0.471 30.183 29.700 0.019 0.000 0.986 755 E HN 0.366 nan 8.360 nan 0.000 0.446 756 L N 3.477 124.699 121.223 -0.001 0.000 2.678 756 L HA 0.069 4.409 4.340 0.000 0.000 0.276 756 L C -0.140 176.685 176.870 -0.075 0.000 1.142 756 L CA 0.579 55.392 54.840 -0.044 0.000 0.961 756 L CB -0.179 41.841 42.059 -0.065 0.000 1.291 756 L HN 0.602 nan 8.230 nan 0.000 0.476 757 K N 4.262 124.619 120.400 -0.071 0.000 2.139 757 K HA 0.660 4.980 4.320 0.000 0.000 0.243 757 K C -1.018 175.527 176.600 -0.092 0.000 0.983 757 K CA -0.747 55.506 56.287 -0.058 0.000 0.890 757 K CB 1.229 33.718 32.500 -0.018 0.000 1.090 757 K HN 0.526 nan 8.250 nan 0.000 0.445 758 I N 1.998 122.544 120.570 -0.040 0.000 2.404 758 I HA 0.189 4.359 4.170 0.000 0.000 0.293 758 I C -0.783 175.333 176.117 -0.001 0.000 0.992 758 I CA -0.408 60.878 61.300 -0.024 0.000 1.149 758 I CB 1.633 39.657 38.000 0.040 0.000 1.315 758 I HN 0.700 nan 8.210 nan 0.000 0.446 759 D N 3.267 123.650 120.400 -0.028 0.000 2.390 759 D HA 0.022 4.662 4.640 0.000 0.000 0.249 759 D C 1.225 177.513 176.300 -0.020 0.000 1.144 759 D CA 0.404 54.390 54.000 -0.023 0.000 0.880 759 D CB 0.714 41.495 40.800 -0.031 0.000 1.182 759 D HN 0.514 nan 8.370 nan 0.000 0.451 760 N N 2.623 121.337 118.700 0.022 0.000 2.058 760 N HA -0.160 4.580 4.740 0.000 0.000 0.191 760 N C -0.119 175.394 175.510 0.005 0.000 1.037 760 N CA 1.305 54.389 53.050 0.056 0.000 0.848 760 N CB 0.145 38.657 38.487 0.041 0.000 1.021 760 N HN 0.207 nan 8.380 nan 0.000 0.422 761 K N -0.220 120.163 120.400 -0.029 0.000 2.326 761 K HA 0.264 4.584 4.320 0.000 0.000 0.275 761 K C -1.031 175.506 176.600 -0.104 0.000 1.018 761 K CA -0.255 55.994 56.287 -0.063 0.000 0.962 761 K CB 1.525 33.995 32.500 -0.050 0.000 0.953 761 K HN -0.027 nan 8.250 nan 0.000 0.475 762 V N 2.111 121.931 119.914 -0.158 0.000 2.881 762 V HA 0.227 4.347 4.120 0.000 0.000 0.316 762 V C -1.160 174.862 176.094 -0.120 0.000 1.070 762 V CA -0.732 61.452 62.300 -0.193 0.000 0.976 762 V CB 2.033 33.606 31.823 -0.415 0.000 1.038 762 V HN 0.789 nan 8.190 nan 0.000 0.446 763 D N 4.018 124.396 120.400 -0.036 0.000 2.411 763 D HA 0.303 4.943 4.640 0.000 0.000 0.225 763 D C -0.390 175.949 176.300 0.065 0.000 1.156 763 D CA -0.181 53.820 54.000 0.001 0.000 0.874 763 D CB 0.409 41.214 40.800 0.009 0.000 1.034 763 D HN 0.277 nan 8.370 nan 0.000 0.502 764 I N 5.080 125.660 120.570 0.016 0.000 2.496 764 I HA 0.016 4.186 4.170 0.000 0.000 0.285 764 I C 1.702 177.900 176.117 0.135 0.000 1.080 764 I CA -0.320 61.030 61.300 0.083 0.000 1.404 764 I CB 0.874 38.835 38.000 -0.065 0.000 1.403 764 I HN 0.368 nan 8.210 nan 0.000 0.539 765 I N 4.196 124.927 120.570 0.269 0.000 2.617 765 I HA -0.028 4.142 4.170 0.000 0.000 0.256 765 I C 2.106 178.224 176.117 0.001 0.000 1.167 765 I CA 1.000 62.397 61.300 0.162 0.000 1.469 765 I CB -1.489 36.640 38.000 0.215 0.000 1.098 765 I HN 0.775 nan 8.210 nan 0.000 0.436 766 G N 1.883 110.731 108.800 0.080 0.000 2.426 766 G HA2 -0.156 3.804 3.960 0.000 0.000 0.214 766 G HA3 -0.156 3.804 3.960 0.000 0.000 0.214 766 G C 1.128 175.990 174.900 -0.063 0.000 1.156 766 G CA 0.413 45.437 45.100 -0.126 0.000 0.802 766 G HN 0.626 nan 8.290 nan 0.000 0.534 767 N N -1.247 117.449 118.700 -0.007 0.000 2.159 767 N HA 0.028 4.769 4.740 0.000 0.000 0.217 767 N C 0.036 175.533 175.510 -0.022 0.000 1.223 767 N CA -0.293 52.738 53.050 -0.031 0.000 0.896 767 N CB 0.266 38.727 38.487 -0.042 0.000 1.064 767 N HN -0.114 nan 8.380 nan 0.000 0.518 768 N N 1.059 119.751 118.700 -0.013 0.000 2.714 768 N HA -0.132 4.608 4.740 0.000 0.000 0.252 768 N C -1.014 174.482 175.510 -0.024 0.000 1.014 768 N CA 0.424 53.466 53.050 -0.013 0.000 0.735 768 N CB -0.891 37.588 38.487 -0.013 0.000 0.924 768 N HN 0.204 nan 8.380 nan 0.000 0.540 769 V N 0.482 120.372 119.914 -0.041 0.000 2.617 769 V HA 0.377 4.497 4.120 0.000 0.000 0.298 769 V C 0.812 176.864 176.094 -0.070 0.000 1.048 769 V CA -0.372 61.893 62.300 -0.058 0.000 0.964 769 V CB 1.954 33.726 31.823 -0.085 0.000 1.004 769 V HN 0.135 nan 8.190 nan 0.000 0.466 770 R N 2.390 122.851 120.500 -0.065 0.000 2.412 770 R HA 0.657 4.997 4.340 0.000 0.000 0.304 770 R C -0.064 176.190 176.300 -0.076 0.000 1.066 770 R CA -0.141 55.917 56.100 -0.070 0.000 0.923 770 R CB 1.705 31.977 30.300 -0.046 0.000 1.156 770 R HN 0.966 nan 8.270 nan 0.000 0.513 771 G N 0.943 109.679 108.800 -0.106 0.000 2.663 771 G HA2 0.197 4.157 3.960 0.000 0.000 0.299 771 G HA3 0.197 4.157 3.960 0.000 0.000 0.299 771 G C -0.963 173.860 174.900 -0.128 0.000 1.372 771 G CA -0.768 44.273 45.100 -0.098 0.000 0.781 771 G HN 0.335 nan 8.290 nan 0.000 0.491 772 E N -0.840 119.299 120.200 -0.101 0.000 2.492 772 E HA 0.001 4.351 4.350 0.000 0.000 0.266 772 E C -0.241 176.253 176.600 -0.176 0.000 1.187 772 E CA -0.183 56.157 56.400 -0.100 0.000 1.036 772 E CB 0.827 30.494 29.700 -0.056 0.000 0.994 772 E HN 0.272 nan 8.360 nan 0.000 0.468 773 L N 2.137 123.258 121.223 -0.170 0.000 2.410 773 L HA 0.163 4.503 4.340 0.000 0.000 0.273 773 L C -2.236 174.549 176.870 -0.142 0.000 1.152 773 L CA -1.117 53.559 54.840 -0.273 0.000 0.855 773 L CB 0.105 42.031 42.059 -0.221 0.000 1.129 773 L HN 0.221 nan 8.230 nan 0.000 0.463 774 P HA 0.113 nan 4.420 nan 0.000 0.269 774 P C -0.330 177.082 177.300 0.187 0.000 1.209 774 P CA 0.101 63.156 63.100 -0.074 0.000 0.776 774 P CB 0.481 32.020 31.700 -0.268 0.000 0.876 775 N N 1.881 120.639 118.700 0.096 0.000 2.449 775 N HA 0.015 4.755 4.740 0.000 0.000 0.191 775 N C -0.276 175.188 175.510 -0.076 0.000 1.161 775 N CA 0.166 53.250 53.050 0.057 0.000 0.863 775 N CB -0.311 38.178 38.487 0.003 0.000 0.980 775 N HN 0.230 nan 8.380 nan 0.000 0.458 776 I N -2.589 117.999 120.570 0.030 0.000 2.571 776 I HA 0.467 4.637 4.170 0.000 0.000 0.289 776 I C -1.318 175.016 176.117 0.363 0.000 1.115 776 I CA -0.849 60.304 61.300 -0.245 0.000 1.045 776 I CB 0.083 37.790 38.000 -0.487 0.000 1.238 776 I HN -0.171 nan 8.210 nan 0.000 0.424 777 W N 5.234 126.478 121.300 -0.093 0.000 2.576 777 W HA 0.693 5.353 4.660 0.000 0.000 0.360 777 W C -0.754 175.526 176.519 -0.398 0.000 1.109 777 W CA -1.520 55.755 57.345 -0.117 0.000 1.237 777 W CB 1.227 30.606 29.460 -0.135 0.000 1.369 777 W HN 0.459 nan 8.180 nan 0.000 0.609 778 L N 2.114 122.963 121.223 -0.624 0.000 2.294 778 L HA 0.315 4.655 4.340 0.000 0.000 0.283 778 L C 0.423 177.014 176.870 -0.466 0.000 1.015 778 L CA -0.520 53.979 54.840 -0.567 0.000 0.831 778 L CB 0.972 42.509 42.059 -0.870 0.000 1.217 778 L HN 0.457 nan 8.230 nan 0.000 0.420 779 Q N 4.036 123.684 119.800 -0.254 0.000 2.368 779 Q HA -0.107 4.233 4.340 0.000 0.000 0.331 779 Q C -0.556 175.172 176.000 -0.453 0.000 1.086 779 Q CA 1.202 56.733 55.803 -0.453 0.000 1.031 779 Q CB 0.087 28.540 28.738 -0.476 0.000 1.125 779 Q HN 0.796 nan 8.270 nan 0.000 0.389 780 Y N -0.845 119.308 120.300 -0.245 0.000 4.879 780 Y HA -0.290 4.260 4.550 0.000 0.000 0.247 780 Y C 0.819 176.522 175.900 -0.329 0.000 0.985 780 Y CA -0.057 57.884 58.100 -0.264 0.000 2.000 780 Y CB -1.981 36.296 38.460 -0.305 0.000 1.519 780 Y HN 0.781 nan 8.280 nan 0.000 0.613 781 G N 0.401 108.863 108.800 -0.563 0.000 2.683 781 G HA2 0.477 4.437 3.960 0.000 0.000 0.260 781 G HA3 0.477 4.437 3.960 0.000 0.000 0.260 781 G C -0.255 174.321 174.900 -0.540 0.000 1.238 781 G CA 0.002 44.461 45.100 -1.068 0.000 0.934 781 G HN 0.282 nan 8.290 nan 0.000 0.534 782 Q N -1.523 118.120 119.800 -0.261 0.000 2.472 782 Q HA 0.522 4.862 4.340 0.000 0.000 0.281 782 Q C -1.516 174.609 176.000 0.209 0.000 0.997 782 Q CA -0.652 55.111 55.803 -0.066 0.000 0.828 782 Q CB 2.739 31.514 28.738 0.061 0.000 1.443 782 Q HN 0.672 nan 8.270 nan 0.000 0.390 783 F N -1.848 118.135 119.950 0.055 0.000 2.654 783 F HA 0.643 5.170 4.527 0.000 0.000 0.308 783 F C -1.190 174.552 175.800 -0.097 0.000 1.108 783 F CA -1.320 56.679 58.000 -0.001 0.000 0.957 783 F CB 1.013 39.988 39.000 -0.043 0.000 1.309 783 F HN 0.042 nan 8.300 nan 0.000 0.446 784 K N 2.532 122.992 120.400 0.101 0.000 2.174 784 K HA 0.552 4.873 4.320 0.000 0.000 0.275 784 K C -1.047 175.551 176.600 -0.004 0.000 1.015 784 K CA -0.454 55.804 56.287 -0.049 0.000 0.933 784 K CB 2.071 34.541 32.500 -0.050 0.000 1.025 784 K HN 0.762 nan 8.250 nan 0.000 0.463 785 L N 2.347 123.481 121.223 -0.149 0.000 2.322 785 L HA 0.301 4.641 4.340 0.000 0.000 0.281 785 L C -0.167 176.672 176.870 -0.053 0.000 1.014 785 L CA -0.860 53.913 54.840 -0.112 0.000 0.815 785 L CB 1.454 43.435 42.059 -0.129 0.000 1.247 785 L HN 0.371 nan 8.230 nan 0.000 0.421 786 K N 3.380 123.778 120.400 -0.004 0.000 2.281 786 K HA 0.631 4.951 4.320 0.000 0.000 0.272 786 K C -0.417 176.200 176.600 0.028 0.000 1.048 786 K CA -0.207 56.103 56.287 0.038 0.000 0.898 786 K CB 1.355 33.861 32.500 0.011 0.000 1.128 786 K HN 0.578 nan 8.250 nan 0.000 0.460 787 A N 2.767 125.589 122.820 0.004 0.000 2.240 787 A HA 0.767 5.088 4.320 0.000 0.000 0.292 787 A C -0.634 176.780 177.584 -0.283 0.000 1.121 787 A CA 0.021 51.875 52.037 -0.304 0.000 0.851 787 A CB 0.396 18.857 19.000 -0.899 0.000 1.167 787 A HN 0.962 nan 8.150 nan 0.000 0.503 788 S N -2.463 113.044 115.700 -0.322 0.000 2.611 788 S HA 0.681 5.151 4.470 0.000 0.000 0.270 788 S C -0.072 174.530 174.600 0.003 0.000 1.131 788 S CA 0.284 58.456 58.200 -0.047 0.000 0.826 788 S CB 0.351 63.554 63.200 0.005 0.000 1.095 788 S HN 2.848 nan 8.310 nan 0.000 0.461 789 G N 0.078 108.947 108.800 0.115 0.000 2.725 789 G HA2 0.439 4.399 3.960 0.000 0.000 0.220 789 G HA3 0.439 4.399 3.960 0.000 0.000 0.220 789 G C 0.990 175.975 174.900 0.141 0.000 1.357 789 G CA 0.573 45.742 45.100 0.115 0.000 0.866 789 G HN 2.886 nan 8.290 nan 0.000 0.548 790 G N -1.156 107.683 108.800 0.065 0.000 2.806 790 G HA2 0.187 4.147 3.960 0.000 0.000 0.236 790 G HA3 0.187 4.147 3.960 0.000 0.000 0.236 790 G C 0.646 175.303 174.900 -0.404 0.000 1.387 790 G CA 1.044 46.056 45.100 -0.147 0.000 0.884 790 G HN 2.530 nan 8.290 nan 0.000 0.560 791 D N -0.534 119.320 120.400 -0.909 0.000 2.384 791 D HA 0.303 4.943 4.640 0.000 0.000 0.222 791 D C 1.965 178.068 176.300 -0.328 0.000 0.976 791 D CA 1.887 55.395 54.000 -0.819 0.000 0.915 791 D CB -0.343 40.025 40.800 -0.720 0.000 0.896 791 D HN 2.218 nan 8.370 nan 0.000 0.523 792 G N -0.480 108.127 108.800 -0.321 0.000 2.258 792 G HA2 -0.261 3.699 3.960 0.000 0.000 0.233 792 G HA3 -0.261 3.699 3.960 0.000 0.000 0.233 792 G C 0.514 174.759 174.900 -1.091 0.000 1.006 792 G CA 0.416 45.246 45.100 -0.449 0.000 0.620 792 G HN 0.929 nan 8.290 nan 0.000 0.511 793 T N -0.226 113.820 114.554 -0.846 0.000 2.743 793 T HA 0.709 5.059 4.350 0.000 0.000 0.292 793 T C -0.303 173.985 174.700 -0.686 0.000 0.972 793 T CA -0.688 61.003 62.100 -0.682 0.000 0.967 793 T CB 1.246 69.932 68.868 -0.304 0.000 0.926 793 T HN 0.437 nan 8.240 nan 0.000 0.459 794 Y N 1.426 121.715 120.300 -0.018 0.000 2.528 794 Y HA 0.692 5.242 4.550 0.000 0.000 0.335 794 Y C 0.608 176.473 175.900 -0.059 0.000 1.093 794 Y CA -1.378 56.657 58.100 -0.108 0.000 1.134 794 Y CB 1.965 40.338 38.460 -0.145 0.000 1.253 794 Y HN 0.889 nan 8.280 nan 0.000 0.478 795 S N -0.394 115.251 115.700 -0.093 0.000 2.547 795 S HA 0.674 5.145 4.470 0.000 0.000 0.281 795 S C -1.560 172.893 174.600 -0.246 0.000 1.118 795 S CA -1.004 57.192 58.200 -0.007 0.000 0.947 795 S CB 1.012 64.221 63.200 0.015 0.000 1.053 795 S HN 0.589 nan 8.310 nan 0.000 0.482 796 W N 1.078 122.438 121.300 0.101 0.000 2.492 796 W HA 0.818 5.478 4.660 0.000 0.000 0.373 796 W C -0.411 176.233 176.519 0.208 0.000 1.323 796 W CA -0.773 56.644 57.345 0.119 0.000 1.406 796 W CB 0.438 29.945 29.460 0.077 0.000 1.398 796 W HN 0.863 nan 8.180 nan 0.000 0.671 797 Y N -0.036 120.423 120.300 0.265 0.000 2.554 797 Y HA 0.330 4.880 4.550 0.000 0.000 0.338 797 Y C -0.890 175.094 175.900 0.140 0.000 1.247 797 Y CA -0.864 57.325 58.100 0.148 0.000 1.255 797 Y CB 0.764 39.272 38.460 0.079 0.000 1.346 797 Y HN 0.423 nan 8.280 nan 0.000 0.481 798 S N 2.752 118.392 115.700 -0.100 0.000 2.621 798 S HA 0.459 4.929 4.470 0.000 0.000 0.302 798 S C -0.347 174.201 174.600 -0.086 0.000 1.093 798 S CA -0.457 57.740 58.200 -0.005 0.000 1.017 798 S CB 1.789 64.957 63.200 -0.053 0.000 1.077 798 S HN 0.816 nan 8.310 nan 0.000 0.517 799 E N 1.412 121.670 120.200 0.095 0.000 2.569 799 E HA 0.271 4.621 4.350 0.000 0.000 0.205 799 E C -0.816 175.818 176.600 0.056 0.000 1.006 799 E CA -0.120 56.357 56.400 0.128 0.000 0.985 799 E CB 0.303 30.126 29.700 0.204 0.000 1.060 799 E HN 0.475 nan 8.360 nan 0.000 0.460 800 N N -0.144 118.560 118.700 0.008 0.000 3.560 800 N HA -0.020 4.720 4.740 0.000 0.000 0.183 800 N C 0.071 175.573 175.510 -0.013 0.000 1.495 800 N CA 0.067 53.121 53.050 0.007 0.000 0.793 800 N CB 0.173 38.681 38.487 0.035 0.000 1.681 800 N HN -0.168 nan 8.380 nan 0.000 0.667 801 T N -0.224 114.302 114.554 -0.047 0.000 2.759 801 T HA -0.146 4.204 4.350 0.000 0.000 0.269 801 T C 1.825 176.510 174.700 -0.026 0.000 1.042 801 T CA 2.485 64.553 62.100 -0.053 0.000 1.140 801 T CB 0.068 68.894 68.868 -0.070 0.000 0.864 801 T HN 0.660 nan 8.240 nan 0.000 0.455 802 S N 0.502 116.195 115.700 -0.012 0.000 2.383 802 S HA -0.053 4.417 4.470 0.000 0.000 0.227 802 S C 1.904 176.507 174.600 0.004 0.000 1.026 802 S CA 0.818 59.017 58.200 -0.002 0.000 0.981 802 S CB -0.443 62.758 63.200 0.003 0.000 0.818 802 S HN 0.343 nan 8.310 nan 0.000 0.472 803 I N 1.804 122.384 120.570 0.017 0.000 2.400 803 I HA 0.384 4.554 4.170 0.000 0.000 0.248 803 I C 1.241 177.378 176.117 0.032 0.000 1.109 803 I CA 0.752 62.079 61.300 0.045 0.000 1.425 803 I CB -0.394 37.651 38.000 0.074 0.000 1.094 803 I HN 0.544 nan 8.210 nan 0.000 0.425 804 A N -1.575 121.250 122.820 0.007 0.000 2.593 804 A HA 0.815 5.135 4.320 0.000 0.000 0.290 804 A C -0.667 176.887 177.584 -0.050 0.000 1.126 804 A CA -0.410 51.609 52.037 -0.030 0.000 0.695 804 A CB 0.958 19.959 19.000 0.002 0.000 1.290 804 A HN -0.012 nan 8.150 nan 0.000 0.414 805 T N -0.106 114.393 114.554 -0.091 0.000 2.903 805 T HA 0.671 5.021 4.350 0.000 0.000 0.299 805 T C -1.577 173.046 174.700 -0.128 0.000 1.093 805 T CA -0.497 61.546 62.100 -0.095 0.000 1.002 805 T CB 1.709 70.522 68.868 -0.091 0.000 1.127 805 T HN 1.524 nan 8.240 nan 0.000 0.488 806 V N 3.304 123.162 119.914 -0.094 0.000 2.653 806 V HA 0.423 4.544 4.120 0.000 0.000 0.298 806 V C -1.326 174.712 176.094 -0.092 0.000 1.097 806 V CA -0.859 61.369 62.300 -0.120 0.000 0.908 806 V CB 1.636 33.457 31.823 -0.002 0.000 1.024 806 V HN 1.061 nan 8.190 nan 0.000 0.435 807 D N 5.576 125.877 120.400 -0.165 0.000 2.433 807 D HA 0.385 5.025 4.640 0.000 0.000 0.255 807 D C 1.200 177.439 176.300 -0.100 0.000 1.226 807 D CA 0.170 54.105 54.000 -0.109 0.000 1.015 807 D CB 1.633 42.362 40.800 -0.117 0.000 1.091 807 D HN 0.572 nan 8.370 nan 0.000 0.527 808 A N -0.300 122.514 122.820 -0.011 0.000 2.125 808 A HA -0.090 4.230 4.320 0.000 0.000 0.219 808 A C 1.852 179.462 177.584 0.044 0.000 1.156 808 A CA 1.805 53.897 52.037 0.092 0.000 0.671 808 A CB -0.871 18.183 19.000 0.090 0.000 0.794 808 A HN 0.602 nan 8.150 nan 0.000 0.459 809 S N -2.375 113.246 115.700 -0.132 0.000 2.556 809 S HA 0.414 4.884 4.470 0.000 0.000 0.216 809 S C 1.212 175.530 174.600 -0.471 0.000 0.970 809 S CA 0.883 58.992 58.200 -0.153 0.000 0.912 809 S CB -0.177 62.962 63.200 -0.102 0.000 0.790 809 S HN 1.866 nan 8.310 nan 0.000 0.504 810 G N 1.703 109.908 108.800 -0.991 0.000 2.137 810 G HA2 -0.275 3.686 3.960 0.000 0.000 0.237 810 G HA3 -0.275 3.686 3.960 0.000 0.000 0.237 810 G C -0.176 174.217 174.900 -0.846 0.000 1.002 810 G CA 0.197 44.291 45.100 -1.677 0.000 0.702 810 G HN 0.730 nan 8.290 nan 0.000 0.515 811 K N 0.837 120.924 120.400 -0.520 0.000 2.284 811 K HA 0.544 4.864 4.320 0.000 0.000 0.287 811 K C 0.228 176.579 176.600 -0.414 0.000 1.081 811 K CA -0.586 55.479 56.287 -0.370 0.000 0.910 811 K CB 0.807 33.166 32.500 -0.235 0.000 1.088 811 K HN 0.020 nan 8.250 nan 0.000 0.478 812 V N 3.656 123.216 119.914 -0.589 0.000 2.567 812 V HA 0.262 4.382 4.120 0.000 0.000 0.289 812 V C -0.105 175.518 176.094 -0.785 0.000 1.049 812 V CA -0.399 61.468 62.300 -0.721 0.000 0.969 812 V CB 1.776 33.033 31.823 -0.943 0.000 0.995 812 V HN 0.829 nan 8.190 nan 0.000 0.471 813 T N 5.696 119.961 114.554 -0.482 0.000 2.906 813 T HA 0.483 4.833 4.350 0.000 0.000 0.302 813 T C -0.365 174.168 174.700 -0.278 0.000 1.002 813 T CA -0.400 61.493 62.100 -0.344 0.000 0.988 813 T CB 0.727 69.493 68.868 -0.171 0.000 0.972 813 T HN 0.376 nan 8.240 nan 0.000 0.447 814 L N 3.745 124.768 121.223 -0.334 0.000 2.455 814 L HA 0.273 4.613 4.340 0.000 0.000 0.272 814 L C 1.099 177.802 176.870 -0.279 0.000 1.174 814 L CA -0.270 54.385 54.840 -0.308 0.000 0.869 814 L CB 0.251 42.039 42.059 -0.451 0.000 1.130 814 L HN 0.616 nan 8.230 nan 0.000 0.474 815 N N 1.570 120.163 118.700 -0.178 0.000 2.317 815 N HA 0.200 4.940 4.740 0.000 0.000 0.199 815 N C 0.335 175.744 175.510 -0.169 0.000 1.145 815 N CA 0.268 53.190 53.050 -0.214 0.000 0.882 815 N CB 1.660 40.112 38.487 -0.058 0.000 1.113 815 N HN 0.742 nan 8.380 nan 0.000 0.486 816 G N -0.001 108.782 108.800 -0.028 0.000 2.698 816 G HA2 0.254 4.214 3.960 0.000 0.000 0.293 816 G HA3 0.254 4.214 3.960 0.000 0.000 0.293 816 G C -1.335 173.633 174.900 0.113 0.000 1.437 816 G CA -0.657 44.448 45.100 0.009 0.000 0.852 816 G HN -0.055 nan 8.290 nan 0.000 0.499 817 K N 0.616 121.032 120.400 0.028 0.000 2.166 817 K HA 0.486 4.807 4.320 0.000 0.000 0.273 817 K C 0.382 176.970 176.600 -0.020 0.000 1.095 817 K CA 0.393 56.648 56.287 -0.054 0.000 0.985 817 K CB -0.435 31.999 32.500 -0.110 0.000 1.172 817 K HN 0.769 nan 8.250 nan 0.000 0.401 818 G N 0.563 109.405 108.800 0.070 0.000 2.663 818 G HA2 0.294 4.254 3.960 0.000 0.000 0.299 818 G HA3 0.294 4.254 3.960 0.000 0.000 0.299 818 G C -1.647 173.351 174.900 0.164 0.000 1.372 818 G CA -0.629 44.520 45.100 0.081 0.000 0.781 818 G HN 0.319 nan 8.290 nan 0.000 0.491 819 S N -1.458 114.312 115.700 0.116 0.000 2.503 819 S HA 0.835 5.305 4.470 0.000 0.000 0.301 819 S C -0.996 173.670 174.600 0.111 0.000 1.087 819 S CA -0.557 57.720 58.200 0.129 0.000 1.042 819 S CB 1.560 64.799 63.200 0.064 0.000 1.043 819 S HN 1.203 nan 8.310 nan 0.000 0.489 820 V N 3.723 123.706 119.914 0.115 0.000 3.264 820 V HA 0.483 4.603 4.120 0.000 0.000 0.294 820 V C -1.394 174.756 176.094 0.092 0.000 1.429 820 V CA -0.656 61.701 62.300 0.095 0.000 1.053 820 V CB 2.471 34.356 31.823 0.102 0.000 1.128 820 V HN 0.734 nan 8.190 nan 0.000 0.452 821 V N 4.625 124.598 119.914 0.098 0.000 2.394 821 V HA 0.573 4.693 4.120 0.000 0.000 0.282 821 V C -0.224 175.980 176.094 0.183 0.000 1.031 821 V CA -0.347 62.023 62.300 0.118 0.000 0.881 821 V CB 1.356 33.233 31.823 0.090 0.000 0.982 821 V HN 0.567 nan 8.190 nan 0.000 0.451 822 I N 4.928 125.647 120.570 0.248 0.000 2.406 822 I HA 0.480 4.650 4.170 0.000 0.000 0.290 822 I C -0.149 176.132 176.117 0.273 0.000 0.999 822 I CA -0.612 60.869 61.300 0.302 0.000 1.124 822 I CB 1.734 39.956 38.000 0.370 0.000 1.289 822 I HN 0.549 nan 8.210 nan 0.000 0.441 823 K N 5.280 125.821 120.400 0.235 0.000 2.244 823 K HA 0.791 5.111 4.320 0.000 0.000 0.260 823 K C -0.761 175.784 176.600 -0.092 0.000 0.951 823 K CA -0.621 55.710 56.287 0.072 0.000 0.826 823 K CB 2.402 34.915 32.500 0.020 0.000 1.108 823 K HN 0.645 nan 8.250 nan 0.000 0.433 824 A N 1.983 124.619 122.820 -0.306 0.000 2.324 824 A HA 0.659 4.979 4.320 0.000 0.000 0.330 824 A C -0.687 176.659 177.584 -0.397 0.000 1.165 824 A CA -0.508 51.114 52.037 -0.692 0.000 0.813 824 A CB 1.003 19.396 19.000 -1.012 0.000 1.197 824 A HN 0.597 nan 8.150 nan 0.000 0.484 825 T N 1.608 115.951 114.554 -0.352 0.000 2.928 825 T HA 0.568 4.918 4.350 0.000 0.000 0.296 825 T C -0.024 174.604 174.700 -0.120 0.000 1.000 825 T CA -0.327 61.657 62.100 -0.192 0.000 0.989 825 T CB 1.378 70.151 68.868 -0.157 0.000 1.005 825 T HN 1.028 nan 8.240 nan 0.000 0.442 826 S N 1.580 117.240 115.700 -0.066 0.000 2.722 826 S HA 0.688 5.158 4.470 0.000 0.000 0.292 826 S C 1.721 176.252 174.600 -0.115 0.000 1.135 826 S CA -0.221 57.950 58.200 -0.050 0.000 1.003 826 S CB 1.208 64.405 63.200 -0.005 0.000 1.067 826 S HN 0.810 nan 8.310 nan 0.000 0.546 827 G N 1.250 109.956 108.800 -0.156 0.000 2.476 827 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 827 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 827 G C 0.887 175.717 174.900 -0.115 0.000 1.164 827 G CA 1.147 46.169 45.100 -0.129 0.000 0.768 827 G HN 0.922 nan 8.290 nan 0.000 0.560 828 D N 0.704 120.985 120.400 -0.198 0.000 2.384 828 D HA -0.084 4.557 4.640 0.000 0.000 0.222 828 D C 0.909 177.180 176.300 -0.047 0.000 0.976 828 D CA 0.939 54.873 54.000 -0.110 0.000 0.915 828 D CB -0.231 40.420 40.800 -0.248 0.000 0.896 828 D HN 0.454 nan 8.370 nan 0.000 0.523 829 K N -0.630 119.726 120.400 -0.073 0.000 3.399 829 K HA -0.167 4.153 4.320 0.000 0.000 0.298 829 K C -0.042 176.524 176.600 -0.057 0.000 1.326 829 K CA 0.351 56.604 56.287 -0.057 0.000 0.874 829 K CB -1.924 30.556 32.500 -0.034 0.000 1.403 829 K HN 0.384 nan 8.250 nan 0.000 0.492 830 Q N 0.214 119.975 119.800 -0.065 0.000 2.407 830 Q HA 0.349 4.689 4.340 0.000 0.000 0.214 830 Q C -0.099 175.852 176.000 -0.081 0.000 1.043 830 Q CA 0.224 55.991 55.803 -0.059 0.000 0.983 830 Q CB 1.004 29.711 28.738 -0.051 0.000 1.211 830 Q HN 0.071 nan 8.270 nan 0.000 0.564 831 T N 0.477 114.982 114.554 -0.081 0.000 3.237 831 T HA 0.405 4.755 4.350 0.000 0.000 0.319 831 T C -1.424 173.223 174.700 -0.088 0.000 1.037 831 T CA -0.530 61.509 62.100 -0.102 0.000 1.048 831 T CB 1.140 69.951 68.868 -0.095 0.000 1.081 831 T HN 0.269 nan 8.240 nan 0.000 0.455 832 V N 3.144 122.992 119.914 -0.110 0.000 2.588 832 V HA 0.639 4.759 4.120 0.000 0.000 0.304 832 V C 0.062 176.139 176.094 -0.027 0.000 1.042 832 V CA -0.877 61.384 62.300 -0.066 0.000 0.877 832 V CB 2.136 33.915 31.823 -0.074 0.000 0.996 832 V HN 1.002 nan 8.190 nan 0.000 0.425 833 S N 3.258 118.972 115.700 0.024 0.000 2.687 833 S HA 0.745 5.215 4.470 0.000 0.000 0.283 833 S C -0.984 173.711 174.600 0.160 0.000 1.170 833 S CA -0.627 57.623 58.200 0.083 0.000 1.008 833 S CB 1.523 64.756 63.200 0.054 0.000 1.026 833 S HN 0.808 nan 8.310 nan 0.000 0.541 834 Y N 1.281 121.618 120.300 0.063 0.000 2.317 834 Y HA 0.368 4.918 4.550 0.000 0.000 0.325 834 Y C -0.199 175.750 175.900 0.081 0.000 1.066 834 Y CA -0.666 57.476 58.100 0.071 0.000 1.203 834 Y CB 0.616 39.139 38.460 0.105 0.000 1.127 834 Y HN 0.856 nan 8.280 nan 0.000 0.451 835 T N 4.495 118.808 114.554 -0.403 0.000 2.901 835 T HA 0.476 4.826 4.350 0.000 0.000 0.301 835 T C -0.081 174.317 174.700 -0.502 0.000 1.012 835 T CA -0.272 61.640 62.100 -0.314 0.000 1.135 835 T CB 0.646 69.406 68.868 -0.180 0.000 0.936 835 T HN 0.551 nan 8.240 nan 0.000 0.539 836 I N 2.739 123.202 120.570 -0.177 0.000 2.330 836 I HA 0.330 4.500 4.170 0.000 0.000 0.289 836 I C 0.510 176.682 176.117 0.092 0.000 1.001 836 I CA -0.991 60.296 61.300 -0.021 0.000 1.193 836 I CB 1.484 39.577 38.000 0.155 0.000 1.345 836 I HN 0.677 nan 8.210 nan 0.000 0.461 837 K N 6.103 126.570 120.400 0.111 0.000 2.339 837 K HA 0.480 4.801 4.320 0.000 0.000 0.286 837 K C 0.120 176.821 176.600 0.168 0.000 1.050 837 K CA -0.429 55.923 56.287 0.107 0.000 0.956 837 K CB 0.976 33.512 32.500 0.059 0.000 0.990 837 K HN 0.734 nan 8.250 nan 0.000 0.475 838 A N 6.103 128.951 122.820 0.046 0.000 2.561 838 A HA 0.142 4.462 4.320 0.000 0.000 0.234 838 A C -2.057 175.376 177.584 -0.251 0.000 1.055 838 A CA -0.768 51.211 52.037 -0.098 0.000 0.756 838 A CB -0.419 18.531 19.000 -0.084 0.000 0.986 838 A HN 0.705 nan 8.150 nan 0.000 0.505 839 P HA 0.191 nan 4.420 nan 0.000 0.280 839 P C 0.812 177.884 177.300 -0.381 0.000 1.272 839 P CA -0.036 62.647 63.100 -0.695 0.000 0.819 839 P CB 1.427 32.143 31.700 -1.641 0.000 1.122 840 S N 0.898 116.437 115.700 -0.268 0.000 2.399 840 S HA -0.072 4.398 4.470 0.000 0.000 0.231 840 S C 0.269 174.905 174.600 0.060 0.000 1.022 840 S CA 0.849 59.013 58.200 -0.060 0.000 0.983 840 S CB -1.011 62.212 63.200 0.039 0.000 0.803 840 S HN 0.625 nan 8.310 nan 0.000 0.480 841 Y N -2.267 117.892 120.300 -0.235 0.000 2.661 841 Y HA 0.557 5.107 4.550 0.000 0.000 0.339 841 Y C -1.168 174.599 175.900 -0.222 0.000 1.186 841 Y CA -1.469 56.513 58.100 -0.196 0.000 1.137 841 Y CB 0.510 38.911 38.460 -0.099 0.000 1.354 841 Y HN 0.143 nan 8.280 nan 0.000 0.469 842 M N 4.889 124.463 119.600 -0.043 0.000 2.326 842 M HA 0.616 5.096 4.480 0.000 0.000 0.306 842 M C -1.875 174.474 176.300 0.082 0.000 1.054 842 M CA -0.826 54.438 55.300 -0.060 0.000 0.922 842 M CB 1.582 34.132 32.600 -0.083 0.000 1.632 842 M HN 0.828 nan 8.290 nan 0.000 0.436 843 I N 5.148 125.769 120.570 0.085 0.000 2.396 843 I HA 0.175 4.345 4.170 0.000 0.000 0.289 843 I C -0.202 175.945 176.117 0.050 0.000 1.056 843 I CA 0.036 61.397 61.300 0.102 0.000 1.365 843 I CB 0.685 38.748 38.000 0.106 0.000 1.407 843 I HN 0.620 nan 8.210 nan 0.000 0.509 844 K N 5.512 125.953 120.400 0.068 0.000 2.221 844 K HA 0.538 4.858 4.320 0.000 0.000 0.258 844 K C -1.098 175.575 176.600 0.121 0.000 0.944 844 K CA -0.707 55.623 56.287 0.072 0.000 0.823 844 K CB 2.400 34.929 32.500 0.048 0.000 1.113 844 K HN 0.277 nan 8.250 nan 0.000 0.431 845 V N 3.356 123.377 119.914 0.178 0.000 2.318 845 V HA 0.130 4.250 4.120 0.000 0.000 0.271 845 V C 0.173 176.364 176.094 0.160 0.000 1.030 845 V CA -0.612 61.795 62.300 0.178 0.000 0.844 845 V CB 0.798 32.771 31.823 0.250 0.000 1.015 845 V HN 0.778 nan 8.190 nan 0.000 0.460 846 D N 3.084 123.581 120.400 0.163 0.000 2.511 846 D HA 0.308 4.948 4.640 0.000 0.000 0.276 846 D C 0.312 176.750 176.300 0.230 0.000 1.220 846 D CA -0.578 53.519 54.000 0.162 0.000 1.077 846 D CB 1.329 42.209 40.800 0.134 0.000 1.126 846 D HN 0.600 nan 8.370 nan 0.000 0.583 847 K N 0.221 120.736 120.400 0.192 0.000 2.187 847 K HA 0.083 4.403 4.320 0.000 0.000 0.247 847 K C 0.115 176.865 176.600 0.250 0.000 1.019 847 K CA -0.295 56.122 56.287 0.218 0.000 0.893 847 K CB 0.499 33.067 32.500 0.114 0.000 1.025 847 K HN 0.282 nan 8.250 nan 0.000 0.500 848 Q N -0.346 119.554 119.800 0.167 0.000 2.471 848 Q HA 0.435 4.775 4.340 0.000 0.000 0.223 848 Q C -0.505 175.503 176.000 0.014 0.000 1.045 848 Q CA -0.291 55.513 55.803 0.002 0.000 0.956 848 Q CB 1.153 29.756 28.738 -0.226 0.000 1.249 848 Q HN 0.757 nan 8.270 nan 0.000 0.549 849 A N 0.144 122.989 122.820 0.042 0.000 2.489 849 A HA 0.420 4.740 4.320 0.000 0.000 0.293 849 A C -1.976 175.703 177.584 0.159 0.000 1.004 849 A CA -0.859 51.166 52.037 -0.020 0.000 0.626 849 A CB 0.213 19.213 19.000 0.001 0.000 1.345 849 A HN 0.486 nan 8.150 nan 0.000 0.447 850 Y N -0.171 120.192 120.300 0.105 0.000 2.299 850 Y HA 0.354 4.904 4.550 0.000 0.000 0.335 850 Y C 1.739 177.505 175.900 -0.224 0.000 1.287 850 Y CA 0.271 58.418 58.100 0.078 0.000 1.424 850 Y CB -0.005 38.475 38.460 0.034 0.000 1.326 850 Y HN 0.844 nan 8.280 nan 0.000 0.567 851 Y N 1.618 121.575 120.300 -0.571 0.000 1.938 851 Y HA -0.414 4.136 4.550 0.000 0.000 0.253 851 Y C 2.283 177.920 175.900 -0.439 0.000 1.163 851 Y CA 3.034 60.504 58.100 -1.050 0.000 1.086 851 Y CB -0.747 37.126 38.460 -0.978 0.000 0.928 851 Y HN 0.642 nan 8.280 nan 0.000 0.493 852 A N -0.432 122.317 122.820 -0.119 0.000 1.940 852 A HA -0.273 4.048 4.320 0.000 0.000 0.219 852 A C 1.977 179.494 177.584 -0.111 0.000 1.176 852 A CA 2.154 54.142 52.037 -0.082 0.000 0.631 852 A CB -1.119 17.912 19.000 0.051 0.000 0.814 852 A HN 0.700 nan 8.150 nan 0.000 0.446 853 D N -0.219 120.148 120.400 -0.056 0.000 2.144 853 D HA -0.023 4.617 4.640 0.000 0.000 0.199 853 D C 2.049 178.295 176.300 -0.090 0.000 0.984 853 D CA 1.553 55.525 54.000 -0.046 0.000 0.834 853 D CB -0.268 40.513 40.800 -0.032 0.000 0.955 853 D HN 0.333 nan 8.370 nan 0.000 0.465 854 A N 0.500 123.227 122.820 -0.154 0.000 1.858 854 A HA -0.170 4.150 4.320 0.000 0.000 0.216 854 A C 2.403 179.867 177.584 -0.199 0.000 1.190 854 A CA 1.958 53.903 52.037 -0.154 0.000 0.617 854 A CB -0.922 17.950 19.000 -0.212 0.000 0.827 854 A HN 0.396 nan 8.150 nan 0.000 0.443 855 M N 0.718 120.106 119.600 -0.354 0.000 2.089 855 M HA -0.260 4.220 4.480 0.000 0.000 0.257 855 M C 2.388 178.609 176.300 -0.131 0.000 1.071 855 M CA 2.688 57.823 55.300 -0.276 0.000 1.096 855 M CB -0.256 32.165 32.600 -0.298 0.000 1.330 855 M HN 0.626 nan 8.290 nan 0.000 0.403 856 S N 0.261 115.900 115.700 -0.101 0.000 2.345 856 S HA -0.151 4.319 4.470 0.000 0.000 0.220 856 S C 1.768 176.346 174.600 -0.036 0.000 1.031 856 S CA 1.626 59.794 58.200 -0.054 0.000 0.996 856 S CB -1.259 61.917 63.200 -0.039 0.000 0.882 856 S HN 0.643 nan 8.310 nan 0.000 0.445 857 I N 1.218 121.769 120.570 -0.033 0.000 2.315 857 I HA -0.205 3.965 4.170 0.000 0.000 0.251 857 I C 1.829 177.945 176.117 -0.002 0.000 1.125 857 I CA 0.894 62.189 61.300 -0.008 0.000 1.392 857 I CB -0.538 37.467 38.000 0.007 0.000 1.065 857 I HN 0.408 nan 8.210 nan 0.000 0.424 858 c N 0.898 119.489 118.600 -0.015 0.000 2.625 858 c HA 0.116 4.686 4.570 0.000 0.000 0.285 858 c C 1.180 175.260 174.090 -0.015 0.000 1.279 858 c CA -0.428 55.898 56.329 -0.006 0.000 1.698 858 c CB -1.702 40.803 42.510 -0.008 0.000 1.821 858 c HN 0.432 nan 8.230 nan 0.000 0.600 859 K N 1.535 121.923 120.400 -0.020 0.000 3.071 859 K HA -0.230 4.090 4.320 0.000 0.000 0.262 859 K C 0.213 176.799 176.600 -0.023 0.000 0.977 859 K CA 0.565 56.840 56.287 -0.019 0.000 0.721 859 K CB -1.569 30.924 32.500 -0.011 0.000 1.293 859 K HN 0.670 nan 8.250 nan 0.000 0.475 860 N N -0.437 118.242 118.700 -0.036 0.000 2.754 860 N HA -0.204 4.536 4.740 0.000 0.000 0.248 860 N C -0.540 174.953 175.510 -0.029 0.000 1.093 860 N CA 1.281 54.310 53.050 -0.036 0.000 0.699 860 N CB -0.656 37.816 38.487 -0.024 0.000 1.016 860 N HN 0.454 nan 8.380 nan 0.000 0.552 861 L N 0.530 121.736 121.223 -0.029 0.000 3.255 861 L HA 0.346 4.686 4.340 0.000 0.000 0.293 861 L C 0.771 177.629 176.870 -0.020 0.000 1.302 861 L CA -0.272 54.552 54.840 -0.026 0.000 0.977 861 L CB 0.309 42.355 42.059 -0.022 0.000 1.390 861 L HN 0.045 nan 8.230 nan 0.000 0.588 862 L N 1.520 122.731 121.223 -0.019 0.000 2.499 862 L HA 0.103 4.443 4.340 0.000 0.000 0.281 862 L C -1.760 175.119 176.870 0.016 0.000 1.234 862 L CA -1.398 53.446 54.840 0.007 0.000 0.839 862 L CB 0.363 42.419 42.059 -0.006 0.000 1.104 862 L HN -0.068 nan 8.230 nan 0.000 0.500 863 P HA -0.041 nan 4.420 nan 0.000 0.260 863 P C 0.579 177.890 177.300 0.017 0.000 1.207 863 P CA 0.131 63.239 63.100 0.012 0.000 0.780 863 P CB 0.580 32.319 31.700 0.064 0.000 0.789 864 S N 2.087 117.770 115.700 -0.029 0.000 2.400 864 S HA -0.091 4.379 4.470 0.000 0.000 0.232 864 S C 0.756 175.359 174.600 0.006 0.000 1.025 864 S CA 1.363 59.557 58.200 -0.010 0.000 0.993 864 S CB -0.875 62.301 63.200 -0.041 0.000 0.808 864 S HN 0.533 nan 8.310 nan 0.000 0.478 865 T N -2.551 111.997 114.554 -0.010 0.000 2.923 865 T HA 0.426 4.776 4.350 0.000 0.000 0.311 865 T C 0.198 174.883 174.700 -0.025 0.000 1.183 865 T CA -0.533 61.564 62.100 -0.005 0.000 1.020 865 T CB 1.711 70.569 68.868 -0.017 0.000 1.165 865 T HN 0.094 nan 8.240 nan 0.000 0.482 866 Q N 0.985 120.769 119.800 -0.027 0.000 2.217 866 Q HA -0.197 4.143 4.340 0.000 0.000 0.209 866 Q C 1.655 177.524 176.000 -0.218 0.000 0.988 866 Q CA 2.557 58.294 55.803 -0.110 0.000 0.878 866 Q CB -0.654 28.044 28.738 -0.068 0.000 0.909 866 Q HN 0.873 nan 8.270 nan 0.000 0.424 867 T N 0.067 114.550 114.554 -0.118 0.000 2.674 867 T HA -0.139 4.211 4.350 0.000 0.000 0.265 867 T C 1.815 176.480 174.700 -0.059 0.000 1.039 867 T CA 1.488 63.533 62.100 -0.092 0.000 1.150 867 T CB -0.424 68.425 68.868 -0.032 0.000 0.864 867 T HN 0.163 nan 8.240 nan 0.000 0.427 868 V N 1.295 121.189 119.914 -0.033 0.000 2.511 868 V HA -0.181 3.939 4.120 0.000 0.000 0.257 868 V C 2.223 178.364 176.094 0.078 0.000 1.088 868 V CA 1.546 63.855 62.300 0.015 0.000 1.098 868 V CB -0.651 31.119 31.823 -0.089 0.000 0.674 868 V HN 0.452 nan 8.190 nan 0.000 0.470 869 L N -0.492 120.703 121.223 -0.047 0.000 2.362 869 L HA 0.017 4.358 4.340 0.000 0.000 0.204 869 L C 2.592 179.380 176.870 -0.136 0.000 1.060 869 L CA 1.121 55.937 54.840 -0.042 0.000 0.827 869 L CB -0.460 41.569 42.059 -0.050 0.000 1.027 869 L HN 0.469 nan 8.230 nan 0.000 0.474 870 S N -0.878 114.516 115.700 -0.510 0.000 2.419 870 S HA -0.182 4.288 4.470 0.000 0.000 0.233 870 S C 1.409 176.051 174.600 0.070 0.000 1.016 870 S CA 1.212 59.216 58.200 -0.327 0.000 0.974 870 S CB -0.377 62.576 63.200 -0.411 0.000 0.786 870 S HN 0.297 nan 8.310 nan 0.000 0.492 871 D N 1.766 122.202 120.400 0.060 0.000 2.117 871 D HA 0.005 4.645 4.640 0.000 0.000 0.197 871 D C 1.650 178.080 176.300 0.217 0.000 0.987 871 D CA 0.831 54.914 54.000 0.137 0.000 0.829 871 D CB -0.394 40.492 40.800 0.143 0.000 0.961 871 D HN 0.354 nan 8.370 nan 0.000 0.460 872 I N -0.187 120.544 120.570 0.267 0.000 2.394 872 I HA -0.208 3.962 4.170 0.000 0.000 0.251 872 I C 2.048 178.417 176.117 0.421 0.000 1.136 872 I CA 0.768 62.292 61.300 0.373 0.000 1.425 872 I CB -0.545 37.637 38.000 0.303 0.000 1.079 872 I HN 0.094 nan 8.210 nan 0.000 0.425 873 Y N 1.455 121.915 120.300 0.267 0.000 2.200 873 Y HA -0.271 4.279 4.550 0.000 0.000 0.290 873 Y C 2.253 178.281 175.900 0.213 0.000 1.137 873 Y CA 1.693 59.953 58.100 0.268 0.000 1.163 873 Y CB -0.119 38.517 38.460 0.294 0.000 0.988 873 Y HN 0.170 nan 8.280 nan 0.000 0.518 874 D N -0.602 120.036 120.400 0.396 0.000 2.149 874 D HA -0.161 4.479 4.640 0.000 0.000 0.198 874 D C 2.223 178.574 176.300 0.085 0.000 0.990 874 D CA 1.700 55.846 54.000 0.244 0.000 0.839 874 D CB -0.159 40.749 40.800 0.180 0.000 0.948 874 D HN 0.339 nan 8.370 nan 0.000 0.460 875 S N -0.769 114.976 115.700 0.076 0.000 2.414 875 S HA -0.051 4.419 4.470 0.000 0.000 0.227 875 S C 1.362 175.762 174.600 -0.333 0.000 1.022 875 S CA 0.572 58.686 58.200 -0.143 0.000 0.958 875 S CB 0.065 63.175 63.200 -0.150 0.000 0.797 875 S HN 0.393 nan 8.310 nan 0.000 0.493 876 W N 0.528 121.835 121.300 0.011 0.000 3.283 876 W HA 0.514 5.174 4.660 0.000 0.000 0.235 876 W C 1.221 177.730 176.519 -0.017 0.000 1.123 876 W CA 0.470 57.852 57.345 0.062 0.000 1.534 876 W CB -0.433 29.075 29.460 0.079 0.000 0.839 876 W HN 0.422 nan 8.180 nan 0.000 0.734 877 G N 1.019 109.781 108.800 -0.063 0.000 2.582 877 G HA2 0.144 4.104 3.960 0.000 0.000 0.222 877 G HA3 0.144 4.104 3.960 0.000 0.000 0.222 877 G C -0.201 174.465 174.900 -0.389 0.000 1.311 877 G CA -0.622 44.067 45.100 -0.685 0.000 0.915 877 G HN 0.657 nan 8.290 nan 0.000 0.528 878 A N 0.023 122.644 122.820 -0.332 0.000 2.540 878 A HA 0.597 4.917 4.320 0.000 0.000 0.264 878 A C 1.911 179.495 177.584 -0.000 0.000 1.080 878 A CA 1.357 53.384 52.037 -0.018 0.000 0.776 878 A CB -0.147 18.869 19.000 0.028 0.000 1.011 878 A HN 2.526 nan 8.150 nan 0.000 0.514 879 A N 3.036 125.876 122.820 0.033 0.000 2.076 879 A HA -0.228 4.092 4.320 0.000 0.000 0.220 879 A C 1.724 179.386 177.584 0.129 0.000 1.160 879 A CA 1.669 53.733 52.037 0.044 0.000 0.653 879 A CB -0.888 17.830 19.000 -0.470 0.000 0.801 879 A HN 1.052 nan 8.150 nan 0.000 0.455 880 N N -1.088 117.639 118.700 0.046 0.000 2.550 880 N HA -0.074 4.666 4.740 0.000 0.000 0.186 880 N C 1.357 176.853 175.510 -0.023 0.000 1.110 880 N CA 0.548 53.638 53.050 0.066 0.000 0.912 880 N CB -0.126 38.384 38.487 0.038 0.000 0.968 880 N HN 0.394 nan 8.380 nan 0.000 0.448 881 K N 0.041 120.331 120.400 -0.183 0.000 2.365 881 K HA -0.023 4.297 4.320 0.000 0.000 0.199 881 K C -0.357 175.985 176.600 -0.430 0.000 1.045 881 K CA 0.583 56.655 56.287 -0.359 0.000 0.962 881 K CB 0.047 32.221 32.500 -0.544 0.000 0.759 881 K HN 0.300 nan 8.250 nan 0.000 0.469 882 Y N -0.163 120.203 120.300 0.111 0.000 2.323 882 Y HA 0.030 4.580 4.550 0.000 0.000 0.331 882 Y C 1.704 177.675 175.900 0.118 0.000 1.092 882 Y CA -0.410 57.767 58.100 0.129 0.000 1.150 882 Y CB 1.659 40.235 38.460 0.193 0.000 1.200 882 Y HN -0.135 nan 8.280 nan 0.000 0.472 883 S N 1.405 117.214 115.700 0.182 0.000 2.390 883 S HA -0.357 4.113 4.470 0.000 0.000 0.234 883 S C 2.049 176.657 174.600 0.015 0.000 1.063 883 S CA 2.233 60.474 58.200 0.067 0.000 1.108 883 S CB -0.519 62.698 63.200 0.027 0.000 0.975 883 S HN 0.921 nan 8.310 nan 0.000 0.442 884 H N -1.314 117.681 119.070 -0.125 0.000 2.457 884 H HA -0.109 4.447 4.556 0.000 0.000 0.297 884 H C 0.679 175.749 175.328 -0.430 0.000 1.092 884 H CA 1.756 57.556 56.048 -0.414 0.000 1.309 884 H CB -0.010 29.289 29.762 -0.771 0.000 1.382 884 H HN 0.638 nan 8.280 nan 0.000 0.535 885 Y N -0.904 119.387 120.300 -0.017 0.000 2.584 885 Y HA 0.180 4.730 4.550 0.000 0.000 0.254 885 Y C 2.269 178.137 175.900 -0.053 0.000 1.177 885 Y CA -0.170 57.895 58.100 -0.059 0.000 1.216 885 Y CB 0.578 39.061 38.460 0.040 0.000 1.172 885 Y HN 0.027 nan 8.280 nan 0.000 0.529 886 S N 0.088 115.825 115.700 0.062 0.000 2.420 886 S HA -0.208 4.262 4.470 0.000 0.000 0.237 886 S C 1.941 176.542 174.600 0.002 0.000 1.023 886 S CA 1.825 60.039 58.200 0.025 0.000 0.991 886 S CB -0.381 62.815 63.200 -0.006 0.000 0.792 886 S HN 0.599 nan 8.310 nan 0.000 0.488 887 S N -0.043 115.643 115.700 -0.023 0.000 2.701 887 S HA 0.342 4.812 4.470 0.000 0.000 0.220 887 S C 0.237 174.840 174.600 0.004 0.000 0.954 887 S CA -0.116 58.071 58.200 -0.021 0.000 0.936 887 S CB -0.347 62.824 63.200 -0.048 0.000 0.777 887 S HN 0.298 nan 8.310 nan 0.000 0.518 888 M N 1.441 121.057 119.600 0.028 0.000 2.535 888 M HA 0.466 4.946 4.480 0.000 0.000 0.314 888 M C 0.406 176.731 176.300 0.041 0.000 1.153 888 M CA -0.687 54.640 55.300 0.045 0.000 0.924 888 M CB 1.758 34.397 32.600 0.065 0.000 1.710 888 M HN -0.135 nan 8.290 nan 0.000 0.451 889 N N -0.003 118.722 118.700 0.041 0.000 2.278 889 N HA 0.076 4.816 4.740 0.000 0.000 0.181 889 N C 0.038 175.567 175.510 0.032 0.000 1.023 889 N CA 0.564 53.631 53.050 0.029 0.000 0.862 889 N CB 0.500 39.001 38.487 0.022 0.000 1.003 889 N HN 0.629 nan 8.380 nan 0.000 0.431 890 S N -0.514 115.216 115.700 0.050 0.000 2.595 890 S HA 0.673 5.143 4.470 0.000 0.000 0.281 890 S C -1.552 173.115 174.600 0.112 0.000 1.117 890 S CA -0.718 57.511 58.200 0.049 0.000 0.873 890 S CB 1.033 64.245 63.200 0.021 0.000 1.108 890 S HN 0.027 nan 8.310 nan 0.000 0.477 891 I N 3.179 123.802 120.570 0.088 0.000 2.583 891 I HA 0.218 4.388 4.170 0.000 0.000 0.276 891 I C -0.488 175.704 176.117 0.126 0.000 1.089 891 I CA -0.413 60.994 61.300 0.178 0.000 1.103 891 I CB 1.747 39.762 38.000 0.025 0.000 1.209 891 I HN 0.514 nan 8.210 nan 0.000 0.484 892 T N 4.792 119.415 114.554 0.114 0.000 2.832 892 T HA 0.602 4.952 4.350 0.000 0.000 0.296 892 T C 0.183 174.870 174.700 -0.023 0.000 0.968 892 T CA -0.251 61.821 62.100 -0.046 0.000 1.107 892 T CB 1.284 70.045 68.868 -0.178 0.000 0.916 892 T HN 0.651 nan 8.240 nan 0.000 0.517 893 A N 3.244 126.053 122.820 -0.019 0.000 2.386 893 A HA 0.715 5.035 4.320 0.000 0.000 0.311 893 A C -1.207 176.411 177.584 0.057 0.000 1.068 893 A CA -1.029 51.044 52.037 0.061 0.000 0.743 893 A CB 0.917 20.024 19.000 0.179 0.000 1.258 893 A HN 0.868 nan 8.150 nan 0.000 0.429 894 W N 1.068 122.458 121.300 0.149 0.000 2.237 894 W HA 0.580 5.240 4.660 0.000 0.000 0.335 894 W C -0.283 176.330 176.519 0.156 0.000 1.230 894 W CA -0.062 57.382 57.345 0.166 0.000 1.253 894 W CB 0.651 30.214 29.460 0.171 0.000 1.129 894 W HN 0.365 nan 8.180 nan 0.000 0.590 895 I N 1.743 122.596 120.570 0.473 0.000 2.603 895 I HA 0.214 4.385 4.170 0.000 0.000 0.300 895 I C 0.273 176.598 176.117 0.347 0.000 1.017 895 I CA -1.571 59.911 61.300 0.304 0.000 1.098 895 I CB 1.485 39.611 38.000 0.209 0.000 1.279 895 I HN 0.274 nan 8.210 nan 0.000 0.437 896 K N 3.768 124.315 120.400 0.246 0.000 2.508 896 K HA -0.003 4.318 4.320 0.000 0.000 0.273 896 K C -0.390 176.330 176.600 0.201 0.000 0.964 896 K CA 0.305 56.746 56.287 0.257 0.000 0.948 896 K CB 0.403 32.984 32.500 0.134 0.000 0.917 896 K HN 0.696 nan 8.250 nan 0.000 0.512 897 Q N 1.537 121.410 119.800 0.122 0.000 2.256 897 Q HA 0.253 4.593 4.340 0.000 0.000 0.257 897 Q C -0.343 175.646 176.000 -0.018 0.000 0.936 897 Q CA -0.957 54.832 55.803 -0.023 0.000 0.903 897 Q CB 1.375 29.957 28.738 -0.260 0.000 1.263 897 Q HN 0.719 nan 8.270 nan 0.000 0.440 898 T N 0.186 114.734 114.554 -0.011 0.000 2.680 898 T HA 0.036 4.386 4.350 0.000 0.000 0.314 898 T C 0.999 175.683 174.700 -0.027 0.000 1.045 898 T CA 0.190 62.285 62.100 -0.009 0.000 1.025 898 T CB 0.643 69.509 68.868 -0.003 0.000 1.000 898 T HN 0.642 nan 8.240 nan 0.000 0.535 899 S N 1.276 116.964 115.700 -0.020 0.000 2.343 899 S HA -0.140 4.330 4.470 0.000 0.000 0.219 899 S C 2.507 177.087 174.600 -0.033 0.000 1.033 899 S CA 1.435 59.619 58.200 -0.025 0.000 1.014 899 S CB -1.009 62.181 63.200 -0.017 0.000 0.915 899 S HN 0.840 nan 8.310 nan 0.000 0.435 900 S N 2.307 117.991 115.700 -0.026 0.000 2.380 900 S HA -0.235 4.236 4.470 0.000 0.000 0.229 900 S C 1.824 176.401 174.600 -0.038 0.000 1.043 900 S CA 1.510 59.694 58.200 -0.026 0.000 1.038 900 S CB -0.577 62.613 63.200 -0.017 0.000 0.872 900 S HN 0.602 nan 8.310 nan 0.000 0.456 901 E N 1.240 121.413 120.200 -0.046 0.000 2.017 901 E HA -0.196 4.154 4.350 0.000 0.000 0.193 901 E C 2.374 178.910 176.600 -0.107 0.000 0.997 901 E CA 0.922 57.281 56.400 -0.067 0.000 0.804 901 E CB -0.311 29.348 29.700 -0.069 0.000 0.757 901 E HN 0.457 nan 8.360 nan 0.000 0.448 902 Q N 0.879 120.604 119.800 -0.123 0.000 2.197 902 Q HA -0.253 4.087 4.340 0.000 0.000 0.211 902 Q C 2.199 178.137 176.000 -0.103 0.000 0.993 902 Q CA 1.619 57.335 55.803 -0.145 0.000 0.883 902 Q CB -0.037 28.640 28.738 -0.102 0.000 0.916 902 Q HN 0.232 nan 8.270 nan 0.000 0.418 903 R N -0.273 120.184 120.500 -0.071 0.000 2.062 903 R HA -0.069 4.271 4.340 0.000 0.000 0.231 903 R C 2.089 178.358 176.300 -0.053 0.000 1.136 903 R CA 1.562 57.631 56.100 -0.053 0.000 0.948 903 R CB -0.177 30.101 30.300 -0.038 0.000 0.845 903 R HN 0.195 nan 8.270 nan 0.000 0.430 904 S N -0.325 115.344 115.700 -0.052 0.000 2.743 904 S HA 0.208 4.678 4.470 0.000 0.000 0.230 904 S C 1.094 175.661 174.600 -0.055 0.000 0.950 904 S CA 0.126 58.299 58.200 -0.045 0.000 0.976 904 S CB 0.611 63.792 63.200 -0.033 0.000 0.779 904 S HN 0.577 nan 8.310 nan 0.000 0.487 905 G N 0.389 109.143 108.800 -0.078 0.000 2.155 905 G HA2 -0.295 3.666 3.960 0.000 0.000 0.257 905 G HA3 -0.295 3.666 3.960 0.000 0.000 0.257 905 G C 0.276 175.117 174.900 -0.098 0.000 0.983 905 G CA 0.566 45.610 45.100 -0.092 0.000 0.676 905 G HN 1.441 nan 8.290 nan 0.000 0.528 906 V N -4.537 115.320 119.914 -0.095 0.000 3.417 906 V HA 1.014 5.134 4.120 0.000 0.000 0.297 906 V C 0.382 176.410 176.094 -0.110 0.000 1.271 906 V CA 0.195 62.462 62.300 -0.054 0.000 1.012 906 V CB 1.498 33.323 31.823 0.002 0.000 1.241 906 V HN 1.595 nan 8.190 nan 0.000 0.477 907 S N -1.250 114.463 115.700 0.023 0.000 2.707 907 S HA 0.530 5.000 4.470 0.000 0.000 0.270 907 S C -0.845 173.891 174.600 0.226 0.000 1.031 907 S CA 0.002 58.239 58.200 0.062 0.000 0.866 907 S CB 0.921 64.095 63.200 -0.043 0.000 1.114 907 S HN 2.272 nan 8.310 nan 0.000 0.465 908 S N 0.804 116.645 115.700 0.234 0.000 2.681 908 S HA 0.935 5.405 4.470 0.000 0.000 0.299 908 S C -0.294 174.451 174.600 0.240 0.000 1.113 908 S CA -0.168 58.151 58.200 0.199 0.000 1.013 908 S CB 1.411 64.691 63.200 0.133 0.000 1.076 908 S HN 1.234 nan 8.310 nan 0.000 0.534 909 T N -0.834 113.794 114.554 0.123 0.000 2.901 909 T HA 0.661 5.011 4.350 0.000 0.000 0.293 909 T C -1.557 173.222 174.700 0.132 0.000 1.084 909 T CA -0.600 61.541 62.100 0.068 0.000 1.008 909 T CB 1.250 70.030 68.868 -0.145 0.000 1.170 909 T HN 0.771 nan 8.240 nan 0.000 0.509 910 Y N 1.059 121.360 120.300 0.001 0.000 2.492 910 Y HA 0.543 5.093 4.550 0.000 0.000 0.346 910 Y C -0.744 175.158 175.900 0.003 0.000 0.997 910 Y CA -1.202 56.902 58.100 0.008 0.000 1.025 910 Y CB 1.926 40.409 38.460 0.038 0.000 1.263 910 Y HN 0.831 nan 8.280 nan 0.000 0.454 911 N N 5.323 123.592 118.700 -0.718 0.000 2.456 911 N HA 0.241 4.981 4.740 0.000 0.000 0.288 911 N C 0.114 175.390 175.510 -0.391 0.000 1.059 911 N CA -0.102 52.699 53.050 -0.416 0.000 0.946 911 N CB 1.311 39.591 38.487 -0.345 0.000 1.150 911 N HN 0.967 nan 8.380 nan 0.000 0.479 912 L N 3.119 124.310 121.223 -0.053 0.000 2.446 912 L HA 0.145 4.485 4.340 0.000 0.000 0.219 912 L C 1.571 178.524 176.870 0.137 0.000 1.116 912 L CA 0.502 55.406 54.840 0.107 0.000 0.844 912 L CB 0.142 42.234 42.059 0.056 0.000 0.970 912 L HN 0.602 nan 8.230 nan 0.000 0.457 913 I N -0.912 119.686 120.570 0.047 0.000 3.300 913 I HA -0.083 4.088 4.170 0.000 0.000 0.279 913 I C 2.260 178.432 176.117 0.092 0.000 1.172 913 I CA 1.013 62.370 61.300 0.094 0.000 1.431 913 I CB 0.142 38.164 38.000 0.037 0.000 1.240 913 I HN 0.174 nan 8.210 nan 0.000 0.453 914 T N -2.502 112.024 114.554 -0.047 0.000 3.086 914 T HA 0.119 4.469 4.350 0.000 0.000 0.250 914 T C 0.924 175.482 174.700 -0.237 0.000 1.074 914 T CA -0.012 62.029 62.100 -0.098 0.000 0.988 914 T CB 0.182 68.992 68.868 -0.097 0.000 0.988 914 T HN 0.345 nan 8.240 nan 0.000 0.530 915 Q N -0.236 119.303 119.800 -0.434 0.000 2.416 915 Q HA -0.185 4.155 4.340 0.000 0.000 0.235 915 Q C -0.406 175.299 176.000 -0.491 0.000 0.773 915 Q CA 0.624 56.063 55.803 -0.607 0.000 1.286 915 Q CB -1.851 26.584 28.738 -0.506 0.000 1.556 915 Q HN 0.626 nan 8.270 nan 0.000 0.650 916 N N 1.674 120.108 118.700 -0.443 0.000 2.472 916 N HA 0.278 5.018 4.740 0.000 0.000 0.277 916 N C -2.581 172.788 175.510 -0.235 0.000 1.081 916 N CA -1.581 51.314 53.050 -0.258 0.000 0.973 916 N CB 1.035 39.420 38.487 -0.171 0.000 1.105 916 N HN -0.044 nan 8.380 nan 0.000 0.470 917 P HA 0.355 nan 4.420 nan 0.000 0.299 917 P C -1.449 175.862 177.300 0.017 0.000 1.323 917 P CA -0.647 62.490 63.100 0.061 0.000 0.896 917 P CB 1.830 33.615 31.700 0.140 0.000 1.081 918 L N 5.170 126.408 121.223 0.025 0.000 2.409 918 L HA 0.549 4.889 4.340 0.000 0.000 0.272 918 L C -2.307 174.584 176.870 0.034 0.000 0.980 918 L CA -2.062 52.783 54.840 0.008 0.000 0.826 918 L CB 2.239 44.281 42.059 -0.029 0.000 1.268 918 L HN 0.277 nan 8.230 nan 0.000 0.407 919 P HA 0.236 nan 4.420 nan 0.000 0.279 919 P C -0.125 177.199 177.300 0.040 0.000 1.252 919 P CA -0.313 62.810 63.100 0.038 0.000 0.811 919 P CB 1.076 32.792 31.700 0.027 0.000 1.035 920 G N 0.601 109.428 108.800 0.046 0.000 2.376 920 G HA2 -0.100 3.860 3.960 0.000 0.000 0.226 920 G HA3 -0.100 3.860 3.960 0.000 0.000 0.226 920 G C -0.259 174.676 174.900 0.059 0.000 0.268 920 G CA -0.180 44.947 45.100 0.045 0.000 1.066 920 G HN 0.438 nan 8.290 nan 0.000 0.474 921 V N 4.234 124.213 119.914 0.109 0.000 2.487 921 V HA 0.238 4.359 4.120 0.000 0.000 0.298 921 V C 0.655 176.871 176.094 0.204 0.000 1.028 921 V CA -1.090 61.296 62.300 0.143 0.000 0.860 921 V CB 1.755 33.668 31.823 0.151 0.000 0.991 921 V HN 0.769 nan 8.190 nan 0.000 0.427 922 N N 2.389 121.171 118.700 0.136 0.000 2.447 922 N HA 0.062 4.802 4.740 0.000 0.000 0.263 922 N C 1.364 176.964 175.510 0.150 0.000 1.226 922 N CA -0.143 52.959 53.050 0.087 0.000 0.906 922 N CB 1.545 40.045 38.487 0.022 0.000 1.060 922 N HN 0.742 nan 8.380 nan 0.000 0.468 923 V N 0.451 120.375 119.914 0.017 0.000 3.061 923 V HA -0.212 3.908 4.120 0.000 0.000 0.269 923 V C 0.451 176.502 176.094 -0.071 0.000 1.154 923 V CA 1.427 63.675 62.300 -0.087 0.000 1.168 923 V CB -0.444 31.275 31.823 -0.173 0.000 0.758 923 V HN 0.676 nan 8.190 nan 0.000 0.530 924 N N 0.024 118.627 118.700 -0.161 0.000 2.416 924 N HA 0.188 4.928 4.740 0.000 0.000 0.267 924 N C 0.006 175.326 175.510 -0.318 0.000 1.294 924 N CA 0.189 52.819 53.050 -0.699 0.000 0.891 924 N CB 0.923 38.891 38.487 -0.864 0.000 1.238 924 N HN 0.525 nan 8.380 nan 0.000 0.508 925 T N 2.687 117.338 114.554 0.162 0.000 2.907 925 T HA 0.240 4.590 4.350 0.000 0.000 0.298 925 T C -1.916 172.995 174.700 0.352 0.000 1.017 925 T CA -0.759 61.462 62.100 0.202 0.000 1.118 925 T CB 1.724 70.701 68.868 0.182 0.000 0.948 925 T HN 0.158 nan 8.240 nan 0.000 0.531 926 P HA 0.245 nan 4.420 nan 0.000 0.293 926 P C -0.381 176.957 177.300 0.063 0.000 1.304 926 P CA -0.555 62.685 63.100 0.233 0.000 0.767 926 P CB 0.307 32.102 31.700 0.157 0.000 1.247 927 N N -2.613 116.065 118.700 -0.038 0.000 2.754 927 N HA -0.099 4.641 4.740 0.000 0.000 0.248 927 N C -1.189 174.154 175.510 -0.278 0.000 1.093 927 N CA 0.062 53.010 53.050 -0.171 0.000 0.699 927 N CB -1.049 37.368 38.487 -0.118 0.000 1.016 927 N HN 0.123 nan 8.380 nan 0.000 0.552 928 V N 1.815 121.581 119.914 -0.247 0.000 2.419 928 V HA 0.262 4.382 4.120 0.000 0.000 0.287 928 V C -0.039 175.961 176.094 -0.157 0.000 1.017 928 V CA -0.772 61.334 62.300 -0.324 0.000 0.844 928 V CB 0.502 32.000 31.823 -0.543 0.000 1.011 928 V HN 0.121 nan 8.190 nan 0.000 0.429 929 Y N 2.073 122.383 120.300 0.017 0.000 2.652 929 Y HA 0.335 4.885 4.550 0.000 0.000 0.344 929 Y C 1.035 177.056 175.900 0.201 0.000 1.254 929 Y CA 0.361 58.522 58.100 0.102 0.000 1.480 929 Y CB 0.649 39.158 38.460 0.081 0.000 1.345 929 Y HN 0.702 nan 8.280 nan 0.000 0.617 930 A N 3.233 126.276 122.820 0.372 0.000 2.280 930 A HA 0.544 4.864 4.320 0.000 0.000 0.320 930 A C -0.918 176.806 177.584 0.233 0.000 1.366 930 A CA -0.609 51.607 52.037 0.299 0.000 0.938 930 A CB -0.257 18.852 19.000 0.181 0.000 1.157 930 A HN 0.515 nan 8.150 nan 0.000 0.536 931 V N 2.765 122.813 119.914 0.223 0.000 2.383 931 V HA 0.204 4.324 4.120 0.000 0.000 0.275 931 V C 0.052 176.219 176.094 0.121 0.000 1.036 931 V CA -0.506 61.895 62.300 0.168 0.000 0.889 931 V CB 0.737 32.662 31.823 0.171 0.000 0.985 931 V HN 0.940 nan 8.190 nan 0.000 0.459 932 c N 4.763 123.421 118.600 0.096 0.000 2.341 932 c HA 0.493 5.063 4.570 0.000 0.000 0.338 932 c C 0.656 174.784 174.090 0.063 0.000 1.257 932 c CA -0.889 55.478 56.329 0.063 0.000 1.883 932 c CB 0.929 43.467 42.510 0.047 0.000 2.334 932 c HN 0.608 nan 8.230 nan 0.000 0.524 933 V N 4.564 124.501 119.914 0.038 0.000 2.174 933 V HA 0.127 4.247 4.120 0.000 0.000 0.259 933 V C 0.630 176.738 176.094 0.024 0.000 1.261 933 V CA 0.348 62.669 62.300 0.035 0.000 1.137 933 V CB -0.756 31.017 31.823 -0.082 0.000 1.290 933 V HN 0.817 nan 8.190 nan 0.000 0.486 934 E N 0.000 120.226 120.200 0.043 0.000 2.725 934 E HA 0.000 4.350 4.350 0.000 0.000 0.291 934 E CA 0.000 56.410 56.400 0.016 0.000 0.976 934 E CB 0.000 29.702 29.700 0.004 0.000 0.812 934 E HN 0.000 nan 8.360 nan 0.000 0.440