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 3d3m_1_B DATA FIRST_RESID 730 DATA SEQUENCE LLKLEKELLK QIKLDPSPQT IYKWIKDNIS PKLHVDKGFV NILMTSFLQY DATA SEQUENCE ISSEVNPXXX XXXXXXAPSK EQLEQEKQLL LSFKPVMQKF LHDHVDLQVS DATA SEQUENCE ALYALQVHCY NSNFPKGMLL RFFVHFYDME IIEEEAFLAW KEDITQEFPG DATA SEQUENCE KGKALFQVNQ WLTWLE 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 730 L HA 0.000 nan 4.340 nan 0.000 0.249 730 L C 0.000 176.896 176.870 0.043 0.000 1.165 730 L CA 0.000 54.875 54.840 0.059 0.000 0.813 730 L CB 0.000 42.096 42.059 0.062 0.000 0.961 731 L N 1.295 122.537 121.223 0.033 0.000 2.141 731 L HA -0.150 4.188 4.340 -0.004 0.000 0.209 731 L C 2.319 179.202 176.870 0.021 0.000 1.094 731 L CA 2.261 57.115 54.840 0.023 0.000 0.763 731 L CB -0.848 41.224 42.059 0.022 0.000 0.908 731 L HN 0.478 nan 8.230 nan 0.000 0.437 732 K N -0.200 120.218 120.400 0.029 0.000 2.009 732 K HA -0.218 4.099 4.320 -0.004 0.000 0.210 732 K C 2.182 178.807 176.600 0.043 0.000 1.049 732 K CA 1.470 57.776 56.287 0.033 0.000 0.929 732 K CB -0.278 32.244 32.500 0.037 0.000 0.714 732 K HN 0.278 nan 8.250 nan 0.000 0.440 733 L N 1.099 122.359 121.223 0.062 0.000 2.131 733 L HA -0.166 4.171 4.340 -0.004 0.000 0.210 733 L C 2.584 179.473 176.870 0.031 0.000 1.092 733 L CA 1.503 56.399 54.840 0.093 0.000 0.759 733 L CB -0.325 41.820 42.059 0.144 0.000 0.903 733 L HN 0.479 nan 8.230 nan 0.000 0.435 734 E N 0.124 120.320 120.200 -0.006 0.000 2.077 734 E HA -0.250 4.098 4.350 -0.004 0.000 0.193 734 E C 2.046 178.598 176.600 -0.080 0.000 0.989 734 E CA 1.200 57.561 56.400 -0.065 0.000 0.800 734 E CB 0.177 29.847 29.700 -0.050 0.000 0.746 734 E HN 0.490 nan 8.360 nan 0.000 0.452 735 K N 0.280 120.654 120.400 -0.043 0.000 2.097 735 K HA -0.119 4.199 4.320 -0.004 0.000 0.205 735 K C 2.104 178.662 176.600 -0.070 0.000 1.050 735 K CA 1.358 57.617 56.287 -0.045 0.000 0.938 735 K CB -0.037 32.453 32.500 -0.017 0.000 0.718 735 K HN 0.161 nan 8.250 nan 0.000 0.442 736 E N 0.764 120.934 120.200 -0.050 0.000 2.107 736 E HA -0.152 4.196 4.350 -0.004 0.000 0.191 736 E C 1.923 178.372 176.600 -0.250 0.000 0.982 736 E CA 0.547 56.907 56.400 -0.066 0.000 0.809 736 E CB -0.009 29.736 29.700 0.076 0.000 0.756 736 E HN 0.048 nan 8.360 nan 0.000 0.459 737 L N 1.003 122.070 121.223 -0.260 0.000 2.017 737 L HA -0.163 4.175 4.340 -0.004 0.000 0.208 737 L C 2.206 178.815 176.870 -0.434 0.000 1.073 737 L CA 1.293 55.860 54.840 -0.455 0.000 0.745 737 L CB -0.672 41.185 42.059 -0.337 0.000 0.894 737 L HN 0.173 nan 8.230 nan 0.000 0.432 738 L N -0.166 120.885 121.223 -0.287 0.000 1.994 738 L HA -0.233 4.104 4.340 -0.004 0.000 0.208 738 L C 2.593 179.350 176.870 -0.189 0.000 1.071 738 L CA 2.175 56.887 54.840 -0.213 0.000 0.745 738 L CB -0.957 41.031 42.059 -0.118 0.000 0.892 738 L HN 0.315 nan 8.230 nan 0.000 0.431 739 K N -1.016 119.285 120.400 -0.166 0.000 2.052 739 K HA -0.274 4.044 4.320 -0.004 0.000 0.215 739 K C 2.129 178.602 176.600 -0.212 0.000 1.053 739 K CA 2.094 58.295 56.287 -0.144 0.000 0.934 739 K CB -0.199 32.233 32.500 -0.114 0.000 0.717 739 K HN 0.393 nan 8.250 nan 0.000 0.450 740 Q N 0.328 119.910 119.800 -0.364 0.000 2.077 740 Q HA -0.175 4.163 4.340 -0.004 0.000 0.206 740 Q C 2.318 178.089 176.000 -0.382 0.000 0.989 740 Q CA 1.892 57.408 55.803 -0.479 0.000 0.853 740 Q CB -0.339 27.815 28.738 -0.974 0.000 0.907 740 Q HN 0.489 nan 8.270 nan 0.000 0.418 741 I N 0.532 120.856 120.570 -0.411 0.000 2.315 741 I HA -0.261 3.906 4.170 -0.004 0.000 0.248 741 I C 2.188 178.048 176.117 -0.429 0.000 1.117 741 I CA 1.123 62.174 61.300 -0.415 0.000 1.404 741 I CB -0.122 37.586 38.000 -0.487 0.000 1.071 741 I HN 0.151 nan 8.210 nan 0.000 0.419 742 K N 0.381 120.628 120.400 -0.256 0.000 2.155 742 K HA -0.078 4.240 4.320 -0.004 0.000 0.203 742 K C 2.120 178.699 176.600 -0.035 0.000 1.052 742 K CA 0.903 57.153 56.287 -0.062 0.000 0.948 742 K CB -0.021 32.527 32.500 0.081 0.000 0.728 742 K HN 0.301 nan 8.250 nan 0.000 0.448 743 L N 0.628 121.800 121.223 -0.086 0.000 2.027 743 L HA -0.120 4.218 4.340 -0.004 0.000 0.206 743 L C 0.091 176.932 176.870 -0.048 0.000 1.074 743 L CA 1.300 56.106 54.840 -0.055 0.000 0.745 743 L CB 0.191 42.203 42.059 -0.077 0.000 0.898 743 L HN 0.187 nan 8.230 nan 0.000 0.433 744 D N -1.419 118.927 120.400 -0.089 0.000 2.365 744 D HA 0.185 4.822 4.640 -0.004 0.000 0.235 744 D C -2.227 174.033 176.300 -0.068 0.000 1.368 744 D CA -1.423 52.546 54.000 -0.051 0.000 1.001 744 D CB 1.513 42.300 40.800 -0.022 0.000 1.364 744 D HN -0.069 nan 8.370 nan 0.000 0.577 745 P HA 0.080 nan 4.420 nan 0.000 0.256 745 P C 0.247 177.639 177.300 0.154 0.000 1.384 745 P CA -0.183 62.912 63.100 -0.009 0.000 0.879 745 P CB 0.137 31.766 31.700 -0.119 0.000 1.403 746 S N 2.354 118.110 115.700 0.094 0.000 2.525 746 S HA 0.116 4.584 4.470 -0.004 0.000 0.285 746 S C -1.144 173.565 174.600 0.182 0.000 1.283 746 S CA -1.005 57.257 58.200 0.103 0.000 1.072 746 S CB 0.369 63.613 63.200 0.073 0.000 0.867 746 S HN -0.032 nan 8.310 nan 0.000 0.492 747 P HA -0.110 nan 4.420 nan 0.000 0.216 747 P C 1.250 178.692 177.300 0.237 0.000 1.153 747 P CA 1.081 64.341 63.100 0.266 0.000 0.848 747 P CB 0.018 31.828 31.700 0.183 0.000 0.787 748 Q N -0.465 119.433 119.800 0.163 0.000 2.096 748 Q HA -0.155 4.183 4.340 -0.004 0.000 0.208 748 Q C 2.174 178.306 176.000 0.221 0.000 0.993 748 Q CA 2.246 58.150 55.803 0.168 0.000 0.862 748 Q CB -2.325 26.478 28.738 0.109 0.000 0.915 748 Q HN 0.244 nan 8.270 nan 0.000 0.416 749 T N 0.811 115.475 114.554 0.184 0.000 2.737 749 T HA -0.001 4.346 4.350 -0.004 0.000 0.265 749 T C 1.897 176.729 174.700 0.220 0.000 1.038 749 T CA 1.128 63.333 62.100 0.175 0.000 1.144 749 T CB -0.281 68.656 68.868 0.114 0.000 0.866 749 T HN 0.185 nan 8.240 nan 0.000 0.434 750 I N -0.064 120.632 120.570 0.210 0.000 2.226 750 I HA -0.177 3.990 4.170 -0.004 0.000 0.245 750 I C 2.278 178.599 176.117 0.340 0.000 1.100 750 I CA 1.495 62.922 61.300 0.211 0.000 1.374 750 I CB -0.401 37.719 38.000 0.200 0.000 1.057 750 I HN 0.222 nan 8.210 nan 0.000 0.413 751 Y N 1.880 122.334 120.300 0.257 0.000 2.163 751 Y HA -0.277 4.270 4.550 -0.006 0.000 0.288 751 Y C 2.608 178.647 175.900 0.232 0.000 1.136 751 Y CA 1.812 60.078 58.100 0.276 0.000 1.147 751 Y CB -0.228 38.355 38.460 0.205 0.000 0.987 751 Y HN -0.056 nan 8.280 nan 0.000 0.509 752 K N -0.698 119.857 120.400 0.258 0.000 2.063 752 K HA -0.280 4.038 4.320 -0.004 0.000 0.208 752 K C 2.046 178.698 176.600 0.086 0.000 1.048 752 K CA 1.968 58.327 56.287 0.119 0.000 0.928 752 K CB -0.729 31.872 32.500 0.169 0.000 0.713 752 K HN 0.548 nan 8.250 nan 0.000 0.442 753 W N 1.148 122.444 121.300 -0.007 0.000 2.355 753 W HA -0.177 4.486 4.660 0.005 0.000 0.309 753 W C 1.503 177.990 176.519 -0.054 0.000 1.206 753 W CA 1.774 59.106 57.345 -0.022 0.000 1.284 753 W CB -0.216 29.238 29.460 -0.010 0.000 1.145 753 W HN 0.015 nan 8.180 nan 0.000 0.502 754 I N 0.878 121.601 120.570 0.256 0.000 2.163 754 I HA -0.384 3.784 4.170 -0.004 0.000 0.243 754 I C 2.560 178.578 176.117 -0.164 0.000 1.085 754 I CA 1.624 62.949 61.300 0.041 0.000 1.347 754 I CB -0.712 37.350 38.000 0.104 0.000 1.044 754 I HN -0.105 nan 8.210 nan 0.000 0.408 755 K N 0.495 120.744 120.400 -0.251 0.000 2.097 755 K HA -0.178 4.140 4.320 -0.004 0.000 0.206 755 K C 1.439 177.961 176.600 -0.130 0.000 1.049 755 K CA 1.415 57.589 56.287 -0.189 0.000 0.933 755 K CB -0.320 32.004 32.500 -0.294 0.000 0.717 755 K HN 0.405 nan 8.250 nan 0.000 0.442 756 D N -0.066 120.228 120.400 -0.177 0.000 2.323 756 D HA -0.034 4.604 4.640 -0.004 0.000 0.209 756 D C 1.096 177.203 176.300 -0.321 0.000 0.973 756 D CA 0.639 54.517 54.000 -0.204 0.000 0.874 756 D CB 0.089 40.787 40.800 -0.171 0.000 0.930 756 D HN 0.215 nan 8.370 nan 0.000 0.521 757 N N -0.261 118.158 118.700 -0.470 0.000 2.193 757 N HA 0.157 4.895 4.740 -0.004 0.000 0.210 757 N C 0.035 175.302 175.510 -0.405 0.000 1.215 757 N CA -0.034 52.667 53.050 -0.582 0.000 0.901 757 N CB 2.011 39.787 38.487 -1.185 0.000 1.060 757 N HN 0.116 nan 8.380 nan 0.000 0.508 758 I N 0.942 121.349 120.570 -0.272 0.000 2.433 758 I HA 0.100 4.267 4.170 -0.004 0.000 0.292 758 I C 0.433 176.476 176.117 -0.124 0.000 1.001 758 I CA -0.501 60.690 61.300 -0.183 0.000 1.119 758 I CB 2.153 40.028 38.000 -0.209 0.000 1.289 758 I HN -0.146 nan 8.210 nan 0.000 0.438 759 S N 7.483 123.085 115.700 -0.164 0.000 2.784 759 S HA 0.021 4.488 4.470 -0.004 0.000 0.322 759 S C -1.493 172.911 174.600 -0.328 0.000 1.234 759 S CA -0.667 57.417 58.200 -0.192 0.000 1.064 759 S CB 0.435 63.544 63.200 -0.151 0.000 0.787 759 S HN 0.373 nan 8.310 nan 0.000 0.506 760 P HA -0.080 nan 4.420 nan 0.000 0.226 760 P C 1.173 178.176 177.300 -0.495 0.000 1.146 760 P CA 0.748 63.361 63.100 -0.811 0.000 0.773 760 P CB 0.152 31.556 31.700 -0.493 0.000 0.772 761 K N -0.357 119.879 120.400 -0.273 0.000 2.057 761 K HA -0.032 4.286 4.320 -0.004 0.000 0.207 761 K C 1.924 178.451 176.600 -0.122 0.000 1.049 761 K CA 1.153 57.348 56.287 -0.152 0.000 0.931 761 K CB -0.986 31.453 32.500 -0.101 0.000 0.714 761 K HN 0.289 nan 8.250 nan 0.000 0.440 762 L N 0.013 121.138 121.223 -0.163 0.000 2.362 762 L HA -0.102 4.236 4.340 -0.004 0.000 0.219 762 L C 2.066 178.853 176.870 -0.138 0.000 1.134 762 L CA 0.821 55.569 54.840 -0.152 0.000 0.807 762 L CB -0.603 41.298 42.059 -0.262 0.000 0.927 762 L HN 0.318 nan 8.230 nan 0.000 0.447 763 H N -0.508 118.413 119.070 -0.249 0.000 2.489 763 H HA -0.083 4.472 4.556 -0.003 0.000 0.295 763 H C 1.676 177.101 175.328 0.163 0.000 1.082 763 H CA 1.228 57.271 56.048 -0.008 0.000 1.295 763 H CB 0.224 30.089 29.762 0.173 0.000 1.380 763 H HN 0.395 nan 8.280 nan 0.000 0.548 764 V N -1.724 118.287 119.914 0.161 0.000 3.319 764 V HA 0.139 4.257 4.120 -0.004 0.000 0.317 764 V C -0.169 175.975 176.094 0.083 0.000 1.411 764 V CA -0.428 61.907 62.300 0.059 0.000 1.112 764 V CB 0.162 31.981 31.823 -0.007 0.000 1.031 764 V HN 0.047 nan 8.190 nan 0.000 0.448 765 D N 0.883 121.360 120.400 0.128 0.000 2.304 765 D HA 0.242 4.879 4.640 -0.004 0.000 0.250 765 D C 1.255 177.650 176.300 0.157 0.000 1.107 765 D CA -0.190 53.887 54.000 0.128 0.000 0.885 765 D CB 1.397 42.273 40.800 0.125 0.000 1.192 765 D HN 0.122 nan 8.370 nan 0.000 0.436 766 K N 2.147 122.622 120.400 0.125 0.000 2.097 766 K HA -0.085 4.232 4.320 -0.004 0.000 0.206 766 K C 1.974 178.645 176.600 0.118 0.000 1.049 766 K CA 1.112 57.473 56.287 0.122 0.000 0.933 766 K CB -0.072 32.508 32.500 0.133 0.000 0.717 766 K HN 0.604 nan 8.250 nan 0.000 0.442 767 G N 0.950 109.826 108.800 0.128 0.000 2.418 767 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.217 767 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.217 767 G C 1.331 176.293 174.900 0.103 0.000 1.158 767 G CA 0.458 45.629 45.100 0.118 0.000 0.771 767 G HN 0.290 nan 8.290 nan 0.000 0.545 768 F N 1.003 120.950 119.950 -0.005 0.000 2.206 768 F HA 0.077 4.604 4.527 -0.000 0.000 0.298 768 F C 2.507 178.247 175.800 -0.099 0.000 1.090 768 F CA 0.808 58.778 58.000 -0.049 0.000 1.323 768 F CB -0.118 38.856 39.000 -0.042 0.000 1.028 768 F HN -0.012 nan 8.300 nan 0.000 0.492 769 V N 1.162 120.998 119.914 -0.130 0.000 2.343 769 V HA -0.304 3.814 4.120 -0.004 0.000 0.247 769 V C 2.503 178.432 176.094 -0.275 0.000 1.051 769 V CA 2.108 64.247 62.300 -0.267 0.000 1.036 769 V CB -0.878 30.917 31.823 -0.048 0.000 0.654 769 V HN 0.501 nan 8.190 nan 0.000 0.451 770 N N 0.882 119.495 118.700 -0.145 0.000 2.043 770 N HA -0.202 4.536 4.740 -0.004 0.000 0.193 770 N C 1.951 177.355 175.510 -0.177 0.000 1.037 770 N CA 2.408 55.388 53.050 -0.117 0.000 0.851 770 N CB -0.122 38.356 38.487 -0.015 0.000 1.027 770 N HN 0.669 nan 8.380 nan 0.000 0.422 771 I N -0.877 119.564 120.570 -0.215 0.000 2.394 771 I HA -0.121 4.047 4.170 -0.004 0.000 0.251 771 I C 2.365 178.229 176.117 -0.420 0.000 1.136 771 I CA 0.784 61.935 61.300 -0.249 0.000 1.425 771 I CB -0.360 37.539 38.000 -0.168 0.000 1.079 771 I HN 0.010 nan 8.210 nan 0.000 0.425 772 L N 0.745 121.561 121.223 -0.678 0.000 2.027 772 L HA -0.102 4.236 4.340 -0.004 0.000 0.206 772 L C 2.418 178.953 176.870 -0.557 0.000 1.074 772 L CA 2.026 56.378 54.840 -0.814 0.000 0.745 772 L CB -0.627 40.768 42.059 -1.107 0.000 0.898 772 L HN 0.390 nan 8.230 nan 0.000 0.433 773 M N -0.964 118.448 119.600 -0.314 0.000 2.132 773 M HA -0.136 4.342 4.480 -0.004 0.000 0.263 773 M C 2.105 178.332 176.300 -0.122 0.000 1.065 773 M CA 2.235 57.478 55.300 -0.095 0.000 1.122 773 M CB -0.889 31.665 32.600 -0.077 0.000 1.365 773 M HN 0.277 nan 8.290 nan 0.000 0.411 774 T N 0.037 114.489 114.554 -0.170 0.000 2.665 774 T HA -0.146 4.202 4.350 -0.004 0.000 0.268 774 T C 1.927 176.514 174.700 -0.189 0.000 1.035 774 T CA 1.960 63.968 62.100 -0.152 0.000 1.151 774 T CB -0.494 68.318 68.868 -0.093 0.000 0.862 774 T HN 0.457 nan 8.240 nan 0.000 0.438 775 S N 0.772 116.312 115.700 -0.267 0.000 2.356 775 S HA -0.049 4.419 4.470 -0.004 0.000 0.223 775 S C 1.709 176.161 174.600 -0.247 0.000 1.032 775 S CA 1.001 59.023 58.200 -0.297 0.000 1.005 775 S CB -0.508 62.414 63.200 -0.463 0.000 0.867 775 S HN 0.374 nan 8.310 nan 0.000 0.449 776 F N 1.711 121.487 119.950 -0.290 0.000 2.126 776 F HA -0.054 4.465 4.527 -0.013 0.000 0.299 776 F C 2.033 177.771 175.800 -0.104 0.000 1.096 776 F CA 0.684 58.490 58.000 -0.324 0.000 1.255 776 F CB -0.874 37.892 39.000 -0.389 0.000 0.997 776 F HN 0.137 nan 8.300 nan 0.000 0.479 777 L N -0.835 120.378 121.223 -0.017 0.000 2.093 777 L HA -0.223 4.114 4.340 -0.004 0.000 0.208 777 L C 2.404 179.092 176.870 -0.303 0.000 1.085 777 L CA 1.258 55.917 54.840 -0.301 0.000 0.755 777 L CB -0.759 40.814 42.059 -0.810 0.000 0.904 777 L HN 0.173 nan 8.230 nan 0.000 0.435 778 Q N -1.207 118.485 119.800 -0.179 0.000 2.119 778 Q HA -0.239 4.099 4.340 -0.004 0.000 0.201 778 Q C 2.099 178.152 176.000 0.088 0.000 0.972 778 Q CA 1.665 57.477 55.803 0.014 0.000 0.847 778 Q CB -0.265 28.489 28.738 0.027 0.000 0.903 778 Q HN 0.423 nan 8.270 nan 0.000 0.433 779 Y N 1.360 121.664 120.300 0.007 0.000 2.097 779 Y HA -0.262 4.312 4.550 0.041 0.000 0.282 779 Y C 1.835 177.817 175.900 0.136 0.000 1.152 779 Y CA 1.578 59.723 58.100 0.074 0.000 1.136 779 Y CB -0.313 38.214 38.460 0.113 0.000 0.975 779 Y HN 0.013 nan 8.280 nan 0.000 0.498 780 I N -0.871 119.752 120.570 0.089 0.000 2.226 780 I HA -0.324 3.843 4.170 -0.004 0.000 0.245 780 I C 2.812 178.924 176.117 -0.008 0.000 1.100 780 I CA 1.727 63.048 61.300 0.035 0.000 1.374 780 I CB -0.669 37.490 38.000 0.265 0.000 1.057 780 I HN 0.257 nan 8.210 nan 0.000 0.413 781 S N 0.430 116.166 115.700 0.061 0.000 2.368 781 S HA -0.203 4.265 4.470 -0.004 0.000 0.224 781 S C 2.331 176.935 174.600 0.006 0.000 1.029 781 S CA 1.848 60.101 58.200 0.089 0.000 0.988 781 S CB -0.400 62.909 63.200 0.181 0.000 0.838 781 S HN 0.607 nan 8.310 nan 0.000 0.462 782 S N 0.856 116.536 115.700 -0.035 0.000 2.383 782 S HA -0.117 4.350 4.470 -0.004 0.000 0.229 782 S C 1.782 176.313 174.600 -0.116 0.000 1.030 782 S CA 1.282 59.445 58.200 -0.061 0.000 1.002 782 S CB -0.645 62.528 63.200 -0.045 0.000 0.829 782 S HN 0.505 nan 8.310 nan 0.000 0.467 783 E N 0.739 120.802 120.200 -0.229 0.000 2.076 783 E HA 0.084 4.431 4.350 -0.004 0.000 0.190 783 E C 2.340 178.878 176.600 -0.102 0.000 0.979 783 E CA 0.899 57.169 56.400 -0.218 0.000 0.807 783 E CB -0.543 28.952 29.700 -0.342 0.000 0.761 783 E HN 0.488 nan 8.360 nan 0.000 0.454 784 V N 1.051 120.925 119.914 -0.067 0.000 2.535 784 V HA -0.084 4.034 4.120 -0.004 0.000 0.246 784 V C 0.266 176.355 176.094 -0.008 0.000 1.045 784 V CA 0.943 63.231 62.300 -0.020 0.000 1.058 784 V CB -0.217 31.617 31.823 0.018 0.000 0.689 784 V HN 0.087 nan 8.190 nan 0.000 0.461 785 N N 0.027 118.724 118.700 -0.004 0.000 2.904 785 N HA 0.448 5.185 4.740 -0.004 0.000 0.257 785 N C -2.534 172.971 175.510 -0.008 0.000 1.363 785 N CA -1.021 52.028 53.050 -0.001 0.000 0.856 785 N CB 0.650 39.144 38.487 0.011 0.000 1.166 785 N HN 0.161 nan 8.380 nan 0.000 0.499 797 P HA 0.637 nan 4.420 nan 0.000 0.282 797 P C 0.104 177.400 177.300 -0.007 0.000 1.259 797 P CA -0.195 62.907 63.100 0.003 0.000 0.826 797 P CB 1.330 33.037 31.700 0.011 0.000 1.064 798 S N 0.068 115.764 115.700 -0.008 0.000 2.600 798 S HA 0.092 4.560 4.470 -0.004 0.000 0.265 798 S C 1.223 175.814 174.600 -0.016 0.000 1.325 798 S CA -0.268 57.925 58.200 -0.012 0.000 1.002 798 S CB 0.914 64.107 63.200 -0.011 0.000 0.921 798 S HN 0.637 nan 8.310 nan 0.000 0.554 799 K N 0.354 120.743 120.400 -0.018 0.000 2.218 799 K HA -0.199 4.119 4.320 -0.004 0.000 0.205 799 K C 1.171 177.759 176.600 -0.020 0.000 1.046 799 K CA 1.910 58.184 56.287 -0.022 0.000 0.933 799 K CB -0.243 32.244 32.500 -0.022 0.000 0.728 799 K HN 0.618 nan 8.250 nan 0.000 0.454 800 E N 1.029 121.219 120.200 -0.018 0.000 2.086 800 E HA -0.067 4.280 4.350 -0.004 0.000 0.190 800 E C 2.085 178.674 176.600 -0.019 0.000 0.975 800 E CA 1.078 57.467 56.400 -0.018 0.000 0.813 800 E CB 0.006 29.696 29.700 -0.016 0.000 0.768 800 E HN 0.398 nan 8.360 nan 0.000 0.457 801 Q N 0.154 119.945 119.800 -0.015 0.000 2.096 801 Q HA -0.134 4.204 4.340 -0.004 0.000 0.204 801 Q C 2.165 178.158 176.000 -0.012 0.000 0.982 801 Q CA 1.085 56.882 55.803 -0.011 0.000 0.850 801 Q CB -0.162 28.574 28.738 -0.003 0.000 0.901 801 Q HN 0.292 nan 8.270 nan 0.000 0.422 802 L N 0.247 121.461 121.223 -0.015 0.000 2.093 802 L HA -0.198 4.139 4.340 -0.004 0.000 0.208 802 L C 2.415 179.271 176.870 -0.022 0.000 1.085 802 L CA 0.986 55.814 54.840 -0.019 0.000 0.755 802 L CB -0.206 41.836 42.059 -0.029 0.000 0.904 802 L HN 0.225 nan 8.230 nan 0.000 0.435 803 E N 0.170 120.354 120.200 -0.026 0.000 2.072 803 E HA -0.254 4.093 4.350 -0.004 0.000 0.190 803 E C 2.119 178.687 176.600 -0.053 0.000 0.982 803 E CA 1.244 57.623 56.400 -0.035 0.000 0.803 803 E CB -0.064 29.618 29.700 -0.030 0.000 0.755 803 E HN 0.371 nan 8.360 nan 0.000 0.453 804 Q N 0.381 120.155 119.800 -0.044 0.000 2.050 804 Q HA -0.257 4.080 4.340 -0.004 0.000 0.202 804 Q C 2.167 178.130 176.000 -0.061 0.000 0.980 804 Q CA 1.874 57.647 55.803 -0.050 0.000 0.840 804 Q CB -0.206 28.509 28.738 -0.038 0.000 0.898 804 Q HN 0.435 nan 8.270 nan 0.000 0.424 805 E N 0.485 120.656 120.200 -0.048 0.000 2.065 805 E HA -0.280 4.067 4.350 -0.004 0.000 0.201 805 E C 2.065 178.572 176.600 -0.155 0.000 1.016 805 E CA 1.662 58.031 56.400 -0.052 0.000 0.818 805 E CB -0.097 29.580 29.700 -0.039 0.000 0.749 805 E HN 0.246 nan 8.360 nan 0.000 0.453 806 K N -0.196 120.081 120.400 -0.206 0.000 2.057 806 K HA -0.208 4.110 4.320 -0.004 0.000 0.207 806 K C 2.197 178.643 176.600 -0.257 0.000 1.049 806 K CA 1.458 57.523 56.287 -0.371 0.000 0.931 806 K CB 0.030 32.376 32.500 -0.257 0.000 0.714 806 K HN 0.112 nan 8.250 nan 0.000 0.440 807 Q N 0.790 120.493 119.800 -0.161 0.000 2.124 807 Q HA -0.110 4.227 4.340 -0.004 0.000 0.202 807 Q C 2.321 178.212 176.000 -0.181 0.000 0.977 807 Q CA 1.083 56.799 55.803 -0.145 0.000 0.850 807 Q CB -0.261 28.414 28.738 -0.106 0.000 0.901 807 Q HN 0.398 nan 8.270 nan 0.000 0.429 808 L N 0.116 121.239 121.223 -0.165 0.000 2.017 808 L HA -0.192 4.146 4.340 -0.004 0.000 0.208 808 L C 2.483 179.187 176.870 -0.277 0.000 1.073 808 L CA 0.868 55.570 54.840 -0.231 0.000 0.745 808 L CB -0.543 41.476 42.059 -0.066 0.000 0.894 808 L HN 0.190 nan 8.230 nan 0.000 0.432 809 L N -0.882 120.282 121.223 -0.098 0.000 2.012 809 L HA -0.281 4.056 4.340 -0.004 0.000 0.210 809 L C 2.586 179.400 176.870 -0.094 0.000 1.073 809 L CA 0.915 55.749 54.840 -0.010 0.000 0.748 809 L CB -0.404 41.613 42.059 -0.069 0.000 0.891 809 L HN 0.265 nan 8.230 nan 0.000 0.431 810 L N -0.040 121.087 121.223 -0.159 0.000 2.079 810 L HA -0.228 4.109 4.340 -0.004 0.000 0.210 810 L C 2.899 179.676 176.870 -0.154 0.000 1.081 810 L CA 2.334 57.095 54.840 -0.133 0.000 0.752 810 L CB -1.002 40.978 42.059 -0.131 0.000 0.896 810 L HN 0.428 nan 8.230 nan 0.000 0.433 811 S N -1.914 113.627 115.700 -0.265 0.000 2.428 811 S HA -0.114 4.353 4.470 -0.004 0.000 0.230 811 S C 1.752 176.199 174.600 -0.255 0.000 1.014 811 S CA 0.628 58.649 58.200 -0.297 0.000 0.957 811 S CB -0.677 62.271 63.200 -0.421 0.000 0.784 811 S HN 0.288 nan 8.310 nan 0.000 0.499 812 F N 2.222 122.080 119.950 -0.153 0.000 2.789 812 F HA 0.409 4.926 4.527 -0.017 0.000 0.300 812 F C 2.119 177.760 175.800 -0.265 0.000 1.132 812 F CA -0.584 57.229 58.000 -0.311 0.000 1.404 812 F CB -0.438 38.144 39.000 -0.698 0.000 1.114 812 F HN 0.233 nan 8.300 nan 0.000 0.584 813 K N 1.354 121.744 120.400 -0.016 0.000 2.044 813 K HA -0.174 4.144 4.320 -0.004 0.000 0.210 813 K C -0.801 175.788 176.600 -0.018 0.000 1.049 813 K CA 1.737 58.008 56.287 -0.027 0.000 0.927 813 K CB -1.107 31.376 32.500 -0.029 0.000 0.713 813 K HN 0.108 nan 8.250 nan 0.000 0.443 814 P HA -0.100 nan 4.420 nan 0.000 0.217 814 P C 1.492 178.786 177.300 -0.011 0.000 1.151 814 P CA 0.977 64.056 63.100 -0.034 0.000 0.828 814 P CB -0.023 31.646 31.700 -0.053 0.000 0.788 815 V N -0.310 119.653 119.914 0.083 0.000 2.358 815 V HA -0.225 3.893 4.120 -0.004 0.000 0.246 815 V C 2.688 179.001 176.094 0.365 0.000 1.047 815 V CA 1.836 64.291 62.300 0.257 0.000 1.035 815 V CB -1.263 30.832 31.823 0.453 0.000 0.658 815 V HN 0.025 nan 8.190 nan 0.000 0.452 816 M N -0.552 119.161 119.600 0.188 0.000 2.086 816 M HA -0.250 4.228 4.480 -0.004 0.000 0.261 816 M C 2.413 178.814 176.300 0.168 0.000 1.067 816 M CA 1.942 57.344 55.300 0.171 0.000 1.116 816 M CB -0.574 31.996 32.600 -0.051 0.000 1.348 816 M HN 0.330 nan 8.290 nan 0.000 0.407 817 Q N 0.111 119.958 119.800 0.077 0.000 2.124 817 Q HA -0.219 4.119 4.340 -0.004 0.000 0.202 817 Q C 2.049 178.105 176.000 0.092 0.000 0.977 817 Q CA 1.256 57.099 55.803 0.066 0.000 0.850 817 Q CB -0.220 28.518 28.738 0.000 0.000 0.901 817 Q HN 0.223 nan 8.270 nan 0.000 0.429 818 K N 0.907 121.321 120.400 0.024 0.000 2.032 818 K HA -0.162 4.155 4.320 -0.004 0.000 0.209 818 K C 1.410 177.945 176.600 -0.108 0.000 1.048 818 K CA 1.671 57.880 56.287 -0.130 0.000 0.927 818 K CB -0.327 31.959 32.500 -0.357 0.000 0.712 818 K HN 0.165 nan 8.250 nan 0.000 0.441 819 F N -0.317 119.728 119.950 0.159 0.000 2.512 819 F HA 0.153 4.678 4.527 -0.003 0.000 0.296 819 F C 1.754 177.610 175.800 0.094 0.000 1.110 819 F CA 0.363 58.443 58.000 0.134 0.000 1.446 819 F CB 0.033 39.119 39.000 0.144 0.000 1.092 819 F HN -0.104 nan 8.300 nan 0.000 0.554 820 L N -1.361 120.030 121.223 0.279 0.000 2.357 820 L HA 0.071 4.409 4.340 -0.004 0.000 0.211 820 L C 0.658 177.680 176.870 0.254 0.000 1.075 820 L CA -0.084 54.881 54.840 0.207 0.000 0.830 820 L CB -0.653 41.459 42.059 0.087 0.000 0.996 820 L HN 0.053 nan 8.230 nan 0.000 0.467 821 H N 1.417 120.581 119.070 0.156 0.000 3.115 821 H HA -0.126 4.427 4.556 -0.005 0.000 0.324 821 H C 0.173 175.570 175.328 0.115 0.000 1.007 821 H CA 0.643 56.756 56.048 0.108 0.000 1.385 821 H CB 0.177 29.975 29.762 0.060 0.000 1.351 821 H HN 0.128 nan 8.280 nan 0.000 0.592 822 D N 2.377 122.384 120.400 -0.654 0.000 3.059 822 D HA -0.229 4.408 4.640 -0.004 0.000 0.220 822 D C -0.801 175.164 176.300 -0.558 0.000 1.169 822 D CA 1.390 54.999 54.000 -0.652 0.000 0.902 822 D CB -1.382 38.935 40.800 -0.804 0.000 1.116 822 D HN 0.732 nan 8.370 nan 0.000 0.417 823 H N -0.900 118.120 119.070 -0.083 0.000 2.429 823 H HA 0.247 4.801 4.556 -0.004 0.000 0.231 823 H C 1.418 176.747 175.328 0.002 0.000 1.416 823 H CA -0.350 55.691 56.048 -0.012 0.000 1.443 823 H CB 0.524 30.308 29.762 0.037 0.000 1.591 823 H HN -0.131 nan 8.280 nan 0.000 0.507 824 V N 0.804 120.754 119.914 0.060 0.000 2.317 824 V HA -0.305 3.812 4.120 -0.004 0.000 0.251 824 V C 1.792 177.933 176.094 0.080 0.000 1.065 824 V CA 2.086 64.418 62.300 0.053 0.000 1.049 824 V CB -0.012 31.834 31.823 0.039 0.000 0.651 824 V HN 0.534 nan 8.190 nan 0.000 0.450 825 D N -0.286 120.180 120.400 0.110 0.000 2.144 825 D HA -0.095 4.543 4.640 -0.004 0.000 0.199 825 D C 2.090 178.463 176.300 0.121 0.000 0.984 825 D CA 1.101 55.175 54.000 0.124 0.000 0.834 825 D CB -0.186 40.692 40.800 0.130 0.000 0.955 825 D HN 0.370 nan 8.370 nan 0.000 0.465 826 L N 0.236 121.532 121.223 0.121 0.000 2.109 826 L HA -0.117 4.221 4.340 -0.004 0.000 0.207 826 L C 2.425 179.316 176.870 0.035 0.000 1.086 826 L CA 0.790 55.683 54.840 0.087 0.000 0.760 826 L CB -0.375 41.734 42.059 0.085 0.000 0.910 826 L HN 0.009 nan 8.230 nan 0.000 0.437 827 Q N -0.308 119.502 119.800 0.017 0.000 2.096 827 Q HA -0.183 4.155 4.340 -0.004 0.000 0.204 827 Q C 2.380 178.308 176.000 -0.121 0.000 0.982 827 Q CA 1.504 57.254 55.803 -0.088 0.000 0.850 827 Q CB -0.204 28.476 28.738 -0.097 0.000 0.901 827 Q HN 0.350 nan 8.270 nan 0.000 0.422 828 V N 0.408 120.311 119.914 -0.018 0.000 2.287 828 V HA -0.293 3.824 4.120 -0.004 0.000 0.248 828 V C 2.187 178.348 176.094 0.111 0.000 1.053 828 V CA 2.059 64.391 62.300 0.053 0.000 1.027 828 V CB -0.630 31.304 31.823 0.185 0.000 0.646 828 V HN 0.304 nan 8.190 nan 0.000 0.447 829 S N -0.007 115.779 115.700 0.143 0.000 2.383 829 S HA -0.190 4.278 4.470 -0.004 0.000 0.229 829 S C 2.212 176.813 174.600 0.002 0.000 1.030 829 S CA 1.388 59.669 58.200 0.135 0.000 1.002 829 S CB -0.521 62.739 63.200 0.100 0.000 0.829 829 S HN 0.667 nan 8.310 nan 0.000 0.467 830 A N 1.577 124.358 122.820 -0.065 0.000 1.883 830 A HA -0.058 4.260 4.320 -0.004 0.000 0.217 830 A C 2.119 179.626 177.584 -0.128 0.000 1.186 830 A CA 1.266 53.228 52.037 -0.126 0.000 0.624 830 A CB -0.798 18.075 19.000 -0.211 0.000 0.822 830 A HN 0.457 nan 8.150 nan 0.000 0.444 831 L N -2.134 118.949 121.223 -0.234 0.000 2.046 831 L HA -0.225 4.112 4.340 -0.004 0.000 0.208 831 L C 2.618 179.305 176.870 -0.304 0.000 1.077 831 L CA 1.479 56.075 54.840 -0.407 0.000 0.747 831 L CB -0.638 40.934 42.059 -0.812 0.000 0.896 831 L HN 0.459 nan 8.230 nan 0.000 0.432 832 Y N -0.158 120.077 120.300 -0.109 0.000 2.181 832 Y HA -0.242 4.304 4.550 -0.006 0.000 0.288 832 Y C 2.629 178.353 175.900 -0.292 0.000 1.146 832 Y CA 1.022 58.995 58.100 -0.211 0.000 1.164 832 Y CB -0.877 37.164 38.460 -0.698 0.000 0.982 832 Y HN 0.138 nan 8.280 nan 0.000 0.515 833 A N -0.120 122.642 122.820 -0.096 0.000 1.892 833 A HA -0.236 4.082 4.320 -0.004 0.000 0.218 833 A C 2.242 179.846 177.584 0.032 0.000 1.188 833 A CA 1.979 53.981 52.037 -0.059 0.000 0.631 833 A CB -1.187 17.772 19.000 -0.068 0.000 0.822 833 A HN 0.425 nan 8.150 nan 0.000 0.447 834 L N -0.152 121.101 121.223 0.051 0.000 2.046 834 L HA -0.191 4.146 4.340 -0.004 0.000 0.208 834 L C 2.573 179.527 176.870 0.140 0.000 1.077 834 L CA 2.728 57.618 54.840 0.084 0.000 0.747 834 L CB -0.831 41.306 42.059 0.130 0.000 0.896 834 L HN 0.642 nan 8.230 nan 0.000 0.432 835 Q N -0.957 118.949 119.800 0.178 0.000 2.096 835 Q HA -0.184 4.154 4.340 -0.004 0.000 0.204 835 Q C 1.965 178.131 176.000 0.276 0.000 0.982 835 Q CA 2.553 58.556 55.803 0.334 0.000 0.850 835 Q CB -0.109 28.927 28.738 0.497 0.000 0.901 835 Q HN 0.457 nan 8.270 nan 0.000 0.422 836 V N 0.266 120.302 119.914 0.203 0.000 2.548 836 V HA -0.191 3.926 4.120 -0.004 0.000 0.249 836 V C 2.155 178.326 176.094 0.129 0.000 1.055 836 V CA 1.922 64.328 62.300 0.177 0.000 1.065 836 V CB -0.731 31.198 31.823 0.177 0.000 0.681 836 V HN 0.532 nan 8.190 nan 0.000 0.462 837 H N -0.064 119.011 119.070 0.008 0.000 2.353 837 H HA -0.187 4.353 4.556 -0.027 0.000 0.300 837 H C 2.203 177.460 175.328 -0.119 0.000 1.090 837 H CA 2.508 58.523 56.048 -0.055 0.000 1.327 837 H CB -0.465 29.239 29.762 -0.095 0.000 1.383 837 H HN 0.424 nan 8.280 nan 0.000 0.508 838 C N -0.042 119.114 119.300 -0.240 0.000 2.457 838 C HA -0.076 4.382 4.460 -0.004 0.000 0.278 838 C C 2.487 177.011 174.990 -0.778 0.000 1.309 838 C CA 0.820 59.627 59.018 -0.352 0.000 1.735 838 C CB -1.426 26.334 27.740 0.034 0.000 1.992 838 C HN 0.731 nan 8.230 nan 0.000 0.493 839 Y N 2.918 122.533 120.300 -1.141 0.000 2.114 839 Y HA -0.215 4.334 4.550 -0.002 0.000 0.282 839 Y C 2.210 177.760 175.900 -0.585 0.000 1.165 839 Y CA 2.030 59.371 58.100 -1.266 0.000 1.148 839 Y CB -0.594 37.522 38.460 -0.572 0.000 0.972 839 Y HN 0.272 nan 8.280 nan 0.000 0.504 840 N N -0.226 118.251 118.700 -0.371 0.000 2.453 840 N HA -0.104 4.633 4.740 -0.004 0.000 0.183 840 N C 1.191 176.480 175.510 -0.368 0.000 1.041 840 N CA 1.355 54.216 53.050 -0.316 0.000 0.900 840 N CB -0.227 38.197 38.487 -0.105 0.000 0.961 840 N HN 0.328 nan 8.380 nan 0.000 0.443 841 S N 0.530 115.974 115.700 -0.426 0.000 2.597 841 S HA 0.073 4.540 4.470 -0.004 0.000 0.224 841 S C 0.474 174.915 174.600 -0.265 0.000 0.955 841 S CA -0.397 57.611 58.200 -0.319 0.000 0.933 841 S CB 0.027 63.037 63.200 -0.317 0.000 0.788 841 S HN 0.251 nan 8.310 nan 0.000 0.488 842 N N 1.084 119.566 118.700 -0.363 0.000 2.741 842 N HA -0.222 4.515 4.740 -0.004 0.000 0.250 842 N C -0.881 174.619 175.510 -0.016 0.000 1.115 842 N CA 0.271 53.182 53.050 -0.231 0.000 0.724 842 N CB -2.200 36.212 38.487 -0.125 0.000 1.090 842 N HN 0.359 nan 8.380 nan 0.000 0.558 843 F N -2.735 117.171 119.950 -0.072 0.000 2.526 843 F HA -0.214 4.313 4.527 0.001 0.000 0.225 843 F C -1.526 174.266 175.800 -0.012 0.000 1.031 843 F CA 0.313 58.305 58.000 -0.014 0.000 0.915 843 F CB -1.630 37.396 39.000 0.043 0.000 0.952 843 F HN 0.087 nan 8.300 nan 0.000 0.834 844 P HA 0.020 nan 4.420 nan 0.000 0.264 844 P C 0.036 177.392 177.300 0.093 0.000 1.183 844 P CA -0.009 63.137 63.100 0.076 0.000 0.763 844 P CB 0.582 32.306 31.700 0.041 0.000 0.807 845 K N 2.408 122.847 120.400 0.065 0.000 2.504 845 K HA 0.112 4.429 4.320 -0.004 0.000 0.278 845 K C 1.446 178.054 176.600 0.013 0.000 1.025 845 K CA 1.327 57.637 56.287 0.038 0.000 1.093 845 K CB -0.638 31.876 32.500 0.023 0.000 0.873 845 K HN 0.849 nan 8.250 nan 0.000 0.483 846 G N 2.752 111.542 108.800 -0.016 0.000 2.225 846 G HA2 -0.358 3.599 3.960 -0.004 0.000 0.254 846 G HA3 -0.358 3.599 3.960 -0.004 0.000 0.254 846 G C 0.714 175.596 174.900 -0.029 0.000 0.988 846 G CA 0.468 45.534 45.100 -0.056 0.000 0.625 846 G HN 0.658 nan 8.290 nan 0.000 0.527 847 M N -0.261 119.368 119.600 0.048 0.000 2.098 847 M HA 0.217 4.694 4.480 -0.004 0.000 0.262 847 M C 2.434 178.853 176.300 0.199 0.000 1.072 847 M CA 2.254 57.643 55.300 0.149 0.000 1.133 847 M CB -0.203 32.498 32.600 0.168 0.000 1.344 847 M HN 0.384 nan 8.290 nan 0.000 0.414 848 L N 1.080 122.375 121.223 0.119 0.000 2.013 848 L HA -0.206 4.131 4.340 -0.004 0.000 0.212 848 L C 2.201 178.997 176.870 -0.124 0.000 1.073 848 L CA 1.742 56.609 54.840 0.045 0.000 0.753 848 L CB -0.936 41.127 42.059 0.007 0.000 0.890 848 L HN 0.477 nan 8.230 nan 0.000 0.432 849 L N -0.009 121.069 121.223 -0.242 0.000 2.093 849 L HA -0.159 4.179 4.340 -0.004 0.000 0.208 849 L C 2.781 179.447 176.870 -0.340 0.000 1.085 849 L CA 2.054 56.662 54.840 -0.388 0.000 0.755 849 L CB -0.723 41.123 42.059 -0.355 0.000 0.904 849 L HN 0.496 nan 8.230 nan 0.000 0.435 850 R N -1.637 118.717 120.500 -0.243 0.000 2.115 850 R HA -0.172 4.166 4.340 -0.004 0.000 0.230 850 R C 2.002 178.031 176.300 -0.451 0.000 1.111 850 R CA 1.868 57.742 56.100 -0.378 0.000 0.976 850 R CB -0.940 29.164 30.300 -0.325 0.000 0.870 850 R HN 0.323 nan 8.270 nan 0.000 0.445 851 F N 0.246 120.040 119.950 -0.260 0.000 2.187 851 F HA 0.040 4.556 4.527 -0.018 0.000 0.295 851 F C 1.803 177.354 175.800 -0.416 0.000 1.091 851 F CA 0.884 58.670 58.000 -0.357 0.000 1.308 851 F CB -0.258 38.504 39.000 -0.396 0.000 1.030 851 F HN -0.137 nan 8.300 nan 0.000 0.487 852 F N 0.114 119.878 119.950 -0.311 0.000 2.091 852 F HA -0.247 4.276 4.527 -0.008 0.000 0.299 852 F C 2.439 177.973 175.800 -0.443 0.000 1.103 852 F CA 1.275 59.092 58.000 -0.304 0.000 1.228 852 F CB -1.358 37.258 39.000 -0.640 0.000 0.984 852 F HN -0.276 nan 8.300 nan 0.000 0.477 853 V N -0.790 118.825 119.914 -0.499 0.000 2.343 853 V HA -0.306 3.811 4.120 -0.004 0.000 0.247 853 V C 2.516 178.601 176.094 -0.015 0.000 1.051 853 V CA 2.007 64.068 62.300 -0.398 0.000 1.036 853 V CB -0.714 30.800 31.823 -0.515 0.000 0.654 853 V HN 0.336 nan 8.190 nan 0.000 0.451 854 H N -0.888 118.129 119.070 -0.088 0.000 2.293 854 H HA -0.110 4.441 4.556 -0.008 0.000 0.300 854 H C 2.273 177.759 175.328 0.264 0.000 1.082 854 H CA 1.710 57.756 56.048 -0.003 0.000 1.308 854 H CB -0.513 29.138 29.762 -0.185 0.000 1.375 854 H HN 0.339 nan 8.280 nan 0.000 0.495 855 F N -0.007 120.124 119.950 0.301 0.000 2.126 855 F HA -0.216 4.308 4.527 -0.005 0.000 0.299 855 F C 2.597 178.626 175.800 0.382 0.000 1.096 855 F CA 0.660 58.831 58.000 0.284 0.000 1.255 855 F CB -1.396 37.757 39.000 0.256 0.000 0.997 855 F HN 0.154 nan 8.300 nan 0.000 0.479 856 Y N 1.355 122.015 120.300 0.600 0.000 2.114 856 Y HA -0.230 4.316 4.550 -0.006 0.000 0.284 856 Y C 2.205 178.318 175.900 0.355 0.000 1.143 856 Y CA 1.915 60.336 58.100 0.534 0.000 1.135 856 Y CB -0.700 38.094 38.460 0.558 0.000 0.980 856 Y HN -0.032 nan 8.280 nan 0.000 0.499 857 D N -0.189 120.379 120.400 0.281 0.000 2.149 857 D HA -0.218 4.420 4.640 -0.004 0.000 0.198 857 D C 1.920 178.258 176.300 0.063 0.000 0.990 857 D CA 1.856 55.925 54.000 0.115 0.000 0.839 857 D CB -0.341 40.559 40.800 0.167 0.000 0.948 857 D HN 0.418 nan 8.370 nan 0.000 0.460 858 M N -0.294 119.388 119.600 0.136 0.000 2.561 858 M HA 0.044 4.522 4.480 -0.004 0.000 0.238 858 M C -0.333 176.000 176.300 0.055 0.000 1.131 858 M CA 0.291 55.645 55.300 0.090 0.000 1.046 858 M CB 0.158 32.832 32.600 0.123 0.000 1.532 858 M HN -0.087 nan 8.290 nan 0.000 0.497 859 E N -0.156 120.076 120.200 0.052 0.000 2.389 859 E HA -0.251 4.096 4.350 -0.004 0.000 0.243 859 E C 0.527 177.157 176.600 0.050 0.000 1.154 859 E CA 0.150 56.572 56.400 0.037 0.000 0.723 859 E CB -1.966 27.732 29.700 -0.004 0.000 1.261 859 E HN 0.611 nan 8.360 nan 0.000 0.390 860 I N -0.191 120.415 120.570 0.060 0.000 2.480 860 I HA -0.027 4.141 4.170 -0.004 0.000 0.251 860 I C 1.065 177.129 176.117 -0.088 0.000 1.124 860 I CA 0.694 61.962 61.300 -0.054 0.000 1.444 860 I CB 0.197 38.079 38.000 -0.197 0.000 1.098 860 I HN 0.127 nan 8.210 nan 0.000 0.428 861 I N 1.002 121.571 120.570 -0.001 0.000 2.498 861 I HA 0.306 4.474 4.170 -0.004 0.000 0.290 861 I C -0.198 176.035 176.117 0.192 0.000 1.032 861 I CA -0.487 60.757 61.300 -0.094 0.000 1.073 861 I CB 1.655 39.343 38.000 -0.520 0.000 1.251 861 I HN 0.062 nan 8.210 nan 0.000 0.426 862 E N 3.151 123.434 120.200 0.138 0.000 2.318 862 E HA 0.126 4.473 4.350 -0.004 0.000 0.265 862 E C 0.859 177.708 176.600 0.415 0.000 1.069 862 E CA -0.342 56.225 56.400 0.280 0.000 0.893 862 E CB 1.703 31.493 29.700 0.149 0.000 1.076 862 E HN 0.611 nan 8.360 nan 0.000 0.414 863 E N 1.616 122.107 120.200 0.485 0.000 2.108 863 E HA -0.348 3.999 4.350 -0.004 0.000 0.203 863 E C 1.096 177.864 176.600 0.279 0.000 1.022 863 E CA 1.940 58.571 56.400 0.385 0.000 0.823 863 E CB 0.163 29.990 29.700 0.211 0.000 0.744 863 E HN 0.451 nan 8.360 nan 0.000 0.456 864 E N 0.259 120.569 120.200 0.183 0.000 2.097 864 E HA -0.213 4.134 4.350 -0.004 0.000 0.196 864 E C 1.797 178.480 176.600 0.138 0.000 1.000 864 E CA 1.524 58.002 56.400 0.131 0.000 0.804 864 E CB -0.400 29.353 29.700 0.088 0.000 0.740 864 E HN 0.460 nan 8.360 nan 0.000 0.454 865 A N -0.184 122.697 122.820 0.102 0.000 1.897 865 A HA -0.073 4.245 4.320 -0.004 0.000 0.215 865 A C 1.946 179.568 177.584 0.064 0.000 1.181 865 A CA 0.852 52.904 52.037 0.026 0.000 0.620 865 A CB -0.737 18.190 19.000 -0.122 0.000 0.821 865 A HN 0.195 nan 8.150 nan 0.000 0.443 866 F N 0.563 120.586 119.950 0.122 0.000 2.091 866 F HA -0.228 4.295 4.527 -0.007 0.000 0.299 866 F C 2.179 178.159 175.800 0.300 0.000 1.103 866 F CA 1.827 59.933 58.000 0.177 0.000 1.228 866 F CB -0.667 38.440 39.000 0.179 0.000 0.984 866 F HN 0.108 nan 8.300 nan 0.000 0.477 867 L N -0.884 120.567 121.223 0.381 0.000 2.056 867 L HA -0.179 4.159 4.340 -0.004 0.000 0.207 867 L C 2.715 179.718 176.870 0.222 0.000 1.078 867 L CA 1.088 56.084 54.840 0.261 0.000 0.749 867 L CB -1.279 40.874 42.059 0.156 0.000 0.901 867 L HN 0.132 nan 8.230 nan 0.000 0.433 868 A N -0.113 122.829 122.820 0.203 0.000 1.908 868 A HA -0.285 4.032 4.320 -0.004 0.000 0.218 868 A C 2.046 179.757 177.584 0.211 0.000 1.181 868 A CA 1.847 53.989 52.037 0.176 0.000 0.627 868 A CB -1.148 17.945 19.000 0.154 0.000 0.818 868 A HN 0.655 nan 8.150 nan 0.000 0.445 869 W N 0.893 122.231 121.300 0.063 0.000 2.358 869 W HA -0.204 4.455 4.660 -0.002 0.000 0.303 869 W C 2.174 178.749 176.519 0.093 0.000 1.208 869 W CA 2.187 59.536 57.345 0.007 0.000 1.274 869 W CB -0.121 29.270 29.460 -0.114 0.000 1.138 869 W HN 0.306 nan 8.180 nan 0.000 0.515 870 K N 0.406 120.905 120.400 0.164 0.000 2.044 870 K HA -0.271 4.046 4.320 -0.004 0.000 0.210 870 K C 1.668 178.180 176.600 -0.146 0.000 1.049 870 K CA 2.315 58.560 56.287 -0.070 0.000 0.927 870 K CB -0.391 32.233 32.500 0.207 0.000 0.713 870 K HN 0.285 nan 8.250 nan 0.000 0.443 871 E N 0.244 120.430 120.200 -0.024 0.000 2.442 871 E HA -0.051 4.296 4.350 -0.004 0.000 0.195 871 E C -0.277 176.321 176.600 -0.004 0.000 1.030 871 E CA -0.029 56.369 56.400 -0.003 0.000 0.869 871 E CB 0.198 29.923 29.700 0.041 0.000 0.857 871 E HN 0.335 nan 8.360 nan 0.000 0.505 872 D N 0.314 120.709 120.400 -0.008 0.000 2.350 872 D HA 0.071 4.708 4.640 -0.004 0.000 0.249 872 D C 0.399 176.730 176.300 0.052 0.000 1.119 872 D CA -0.028 54.012 54.000 0.067 0.000 0.886 872 D CB 0.921 41.838 40.800 0.195 0.000 1.195 872 D HN 0.017 nan 8.370 nan 0.000 0.437 873 I N 1.817 122.420 120.570 0.056 0.000 4.456 873 I HA 0.077 4.244 4.170 -0.004 0.000 0.329 873 I C 1.810 177.943 176.117 0.028 0.000 1.313 873 I CA 0.561 61.884 61.300 0.038 0.000 1.205 873 I CB -0.257 37.749 38.000 0.011 0.000 1.179 873 I HN 0.593 nan 8.210 nan 0.000 0.419 874 T N -0.383 114.196 114.554 0.041 0.000 2.653 874 T HA -0.193 4.154 4.350 -0.004 0.000 0.268 874 T C 1.012 175.696 174.700 -0.026 0.000 1.035 874 T CA 1.189 63.299 62.100 0.017 0.000 1.154 874 T CB -0.819 68.074 68.868 0.041 0.000 0.862 874 T HN 0.472 nan 8.240 nan 0.000 0.441 875 Q N 1.890 121.677 119.800 -0.022 0.000 2.352 875 Q HA 0.334 4.672 4.340 -0.004 0.000 0.260 875 Q C -0.648 175.234 176.000 -0.195 0.000 0.976 875 Q CA 0.354 56.052 55.803 -0.176 0.000 0.881 875 Q CB 0.834 29.395 28.738 -0.294 0.000 1.235 875 Q HN 0.669 nan 8.270 nan 0.000 0.419 876 E N 2.421 122.422 120.200 -0.332 0.000 2.437 876 E HA 0.292 4.640 4.350 -0.004 0.000 0.238 876 E C -1.196 175.143 176.600 -0.435 0.000 0.969 876 E CA -0.140 56.111 56.400 -0.248 0.000 0.759 876 E CB 0.652 30.254 29.700 -0.164 0.000 1.283 876 E HN 0.328 nan 8.360 nan 0.000 0.416 877 F N 2.907 122.747 119.950 -0.184 0.000 2.397 877 F HA 0.375 4.900 4.527 -0.004 0.000 0.331 877 F C -1.544 174.205 175.800 -0.085 0.000 1.090 877 F CA -2.258 55.675 58.000 -0.111 0.000 1.065 877 F CB 0.582 39.557 39.000 -0.043 0.000 1.184 877 F HN 0.224 nan 8.300 nan 0.000 0.499 878 P HA 0.160 nan 4.420 nan 0.000 0.269 878 P C 0.443 177.615 177.300 -0.214 0.000 1.217 878 P CA 0.419 63.327 63.100 -0.320 0.000 0.783 878 P CB 0.775 31.916 31.700 -0.931 0.000 0.898 879 G N 1.118 109.909 108.800 -0.015 0.000 2.157 879 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.239 879 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.239 879 G C 1.011 176.169 174.900 0.430 0.000 0.982 879 G CA 0.541 45.895 45.100 0.423 0.000 0.650 879 G HN 0.653 nan 8.290 nan 0.000 0.527 880 K N 0.985 121.559 120.400 0.290 0.000 2.063 880 K HA 0.072 4.389 4.320 -0.004 0.000 0.208 880 K C 2.601 179.287 176.600 0.144 0.000 1.048 880 K CA 2.715 59.147 56.287 0.242 0.000 0.928 880 K CB -0.983 31.608 32.500 0.151 0.000 0.713 880 K HN 0.540 nan 8.250 nan 0.000 0.442 881 G N 0.273 109.141 108.800 0.114 0.000 2.402 881 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.216 881 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.216 881 G C 1.570 176.504 174.900 0.058 0.000 1.162 881 G CA 0.868 46.009 45.100 0.068 0.000 0.777 881 G HN 0.378 nan 8.290 nan 0.000 0.539 882 K N 0.371 120.784 120.400 0.021 0.000 2.155 882 K HA 0.193 4.511 4.320 -0.004 0.000 0.203 882 K C 2.771 179.229 176.600 -0.236 0.000 1.052 882 K CA 0.915 57.138 56.287 -0.106 0.000 0.948 882 K CB -0.191 32.160 32.500 -0.249 0.000 0.728 882 K HN 0.204 nan 8.250 nan 0.000 0.448 883 A N 1.207 123.914 122.820 -0.189 0.000 1.877 883 A HA -0.146 4.171 4.320 -0.004 0.000 0.216 883 A C 2.019 179.662 177.584 0.097 0.000 1.186 883 A CA 1.335 53.339 52.037 -0.055 0.000 0.620 883 A CB -0.648 18.593 19.000 0.402 0.000 0.822 883 A HN 0.291 nan 8.150 nan 0.000 0.443 884 L N -1.967 119.359 121.223 0.171 0.000 2.141 884 L HA -0.124 4.213 4.340 -0.004 0.000 0.209 884 L C 2.416 179.357 176.870 0.119 0.000 1.094 884 L CA 1.145 56.083 54.840 0.163 0.000 0.763 884 L CB -0.575 41.539 42.059 0.093 0.000 0.908 884 L HN 0.477 nan 8.230 nan 0.000 0.437 885 F N 1.312 121.237 119.950 -0.042 0.000 2.115 885 F HA -0.319 4.204 4.527 -0.007 0.000 0.300 885 F C 2.488 178.242 175.800 -0.076 0.000 1.092 885 F CA 1.911 59.876 58.000 -0.059 0.000 1.245 885 F CB -0.266 38.682 39.000 -0.088 0.000 0.995 885 F HN 0.103 nan 8.300 nan 0.000 0.481 886 Q N -0.751 118.902 119.800 -0.244 0.000 2.187 886 Q HA -0.031 4.307 4.340 -0.004 0.000 0.199 886 Q C 1.989 177.810 176.000 -0.299 0.000 0.957 886 Q CA 1.623 57.205 55.803 -0.367 0.000 0.857 886 Q CB 0.018 28.590 28.738 -0.277 0.000 0.929 886 Q HN 0.518 nan 8.270 nan 0.000 0.453 887 V N -3.487 116.309 119.914 -0.196 0.000 3.605 887 V HA 0.185 4.302 4.120 -0.004 0.000 0.284 887 V C 1.375 177.533 176.094 0.107 0.000 1.386 887 V CA 0.009 62.233 62.300 -0.127 0.000 1.053 887 V CB 0.053 31.634 31.823 -0.402 0.000 0.857 887 V HN 0.111 nan 8.190 nan 0.000 0.436 888 N N 1.419 120.160 118.700 0.069 0.000 2.094 888 N HA -0.216 4.521 4.740 -0.004 0.000 0.191 888 N C 1.878 177.448 175.510 0.101 0.000 1.023 888 N CA 2.076 55.193 53.050 0.110 0.000 0.857 888 N CB -0.333 38.197 38.487 0.070 0.000 1.013 888 N HN 0.603 nan 8.380 nan 0.000 0.426 889 Q N -0.563 119.269 119.800 0.053 0.000 2.096 889 Q HA -0.175 4.163 4.340 -0.004 0.000 0.204 889 Q C 1.948 178.029 176.000 0.135 0.000 0.982 889 Q CA 1.381 57.220 55.803 0.060 0.000 0.850 889 Q CB -0.457 28.283 28.738 0.004 0.000 0.901 889 Q HN 0.523 nan 8.270 nan 0.000 0.422 890 W N 0.747 122.036 121.300 -0.018 0.000 2.418 890 W HA -0.076 4.586 4.660 0.003 0.000 0.292 890 W C 1.904 178.503 176.519 0.132 0.000 1.213 890 W CA 0.993 58.349 57.345 0.019 0.000 1.283 890 W CB -0.321 29.083 29.460 -0.093 0.000 1.119 890 W HN 0.099 nan 8.180 nan 0.000 0.542 891 L N -0.073 121.277 121.223 0.211 0.000 2.083 891 L HA -0.236 4.102 4.340 -0.004 0.000 0.209 891 L C 2.397 179.224 176.870 -0.072 0.000 1.083 891 L CA 1.799 56.662 54.840 0.037 0.000 0.752 891 L CB -1.296 40.919 42.059 0.260 0.000 0.899 891 L HN -0.079 nan 8.230 nan 0.000 0.433 892 T N -1.260 113.297 114.554 0.005 0.000 2.708 892 T HA -0.261 4.086 4.350 -0.004 0.000 0.266 892 T C 1.334 175.992 174.700 -0.070 0.000 1.037 892 T CA 1.622 63.709 62.100 -0.021 0.000 1.146 892 T CB -0.436 68.444 68.868 0.021 0.000 0.865 892 T HN 0.547 nan 8.240 nan 0.000 0.435 893 W N 1.852 123.000 121.300 -0.253 0.000 2.335 893 W HA -0.140 4.519 4.660 -0.003 0.000 0.311 893 W C 1.889 178.158 176.519 -0.417 0.000 1.213 893 W CA 0.645 57.809 57.345 -0.303 0.000 1.274 893 W CB -0.748 28.517 29.460 -0.324 0.000 1.148 893 W HN 0.129 nan 8.180 nan 0.000 0.498 894 L N 1.560 122.378 121.223 -0.676 0.000 1.990 894 L HA -0.146 4.191 4.340 -0.004 0.000 0.213 894 L C 1.559 178.032 176.870 -0.661 0.000 1.072 894 L CA 2.264 56.501 54.840 -1.006 0.000 0.755 894 L CB -1.519 39.948 42.059 -0.988 0.000 0.889 894 L HN 0.154 nan 8.230 nan 0.000 0.432 895 E N 0.000 119.961 120.200 -0.399 0.000 2.725 895 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 895 E CA 0.000 56.249 56.400 -0.252 0.000 0.976 895 E CB 0.000 29.620 29.700 -0.133 0.000 0.812 895 E HN 0.000 nan 8.360 nan 0.000 0.440