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_A DATA FIRST_RESID 730 DATA SEQUENCE LLKLEKELLK QIKLDPSPQT IYKWIKDNIS PKLHVDKGFV NILMTSFLQY DATA SEQUENCE ISSEVNPPSX XXXXXXAPSK EQLEQEKQLL LSFKPVMQKF LHDHVDLQVS DATA SEQUENCE ALYALQVHCY NSNFPKGMLL RFFVHFYDME IIEEEAFLAW KEDITQEFPG DATA SEQUENCE KGKALFQVNQ WLTWLETA 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 0.000 176.894 176.870 0.040 0.000 1.165 730 L CA 0.000 54.873 54.840 0.054 0.000 0.813 730 L CB 0.000 42.094 42.059 0.059 0.000 0.961 731 L N 1.294 122.535 121.223 0.031 0.000 2.093 731 L HA -0.202 4.136 4.340 -0.004 0.000 0.208 731 L C 2.368 179.249 176.870 0.019 0.000 1.085 731 L CA 1.913 56.766 54.840 0.022 0.000 0.755 731 L CB -0.085 41.986 42.059 0.020 0.000 0.904 731 L HN 0.310 nan 8.230 nan 0.000 0.435 732 K N -0.134 120.282 120.400 0.026 0.000 1.985 732 K HA -0.245 4.073 4.320 -0.004 0.000 0.210 732 K C 2.146 178.771 176.600 0.041 0.000 1.047 732 K CA 1.395 57.700 56.287 0.030 0.000 0.932 732 K CB -0.239 32.283 32.500 0.037 0.000 0.716 732 K HN 0.201 nan 8.250 nan 0.000 0.439 733 L N 2.100 123.361 121.223 0.062 0.000 2.081 733 L HA -0.215 4.123 4.340 -0.004 0.000 0.212 733 L C 2.212 179.120 176.870 0.063 0.000 1.080 733 L CA 2.008 56.911 54.840 0.106 0.000 0.754 733 L CB -0.920 41.213 42.059 0.124 0.000 0.893 733 L HN 0.460 nan 8.230 nan 0.000 0.433 734 E N -0.854 119.355 120.200 0.015 0.000 2.150 734 E HA -0.228 4.120 4.350 -0.004 0.000 0.193 734 E C 1.974 178.534 176.600 -0.066 0.000 0.985 734 E CA 0.751 57.125 56.400 -0.043 0.000 0.814 734 E CB 0.253 29.930 29.700 -0.039 0.000 0.752 734 E HN 0.211 nan 8.360 nan 0.000 0.466 735 K N 0.901 121.281 120.400 -0.033 0.000 2.002 735 K HA -0.173 4.145 4.320 -0.004 0.000 0.209 735 K C 2.060 178.613 176.600 -0.078 0.000 1.048 735 K CA 1.528 57.790 56.287 -0.042 0.000 0.930 735 K CB -0.543 31.950 32.500 -0.013 0.000 0.714 735 K HN 0.094 nan 8.250 nan 0.000 0.438 736 E N 0.834 121.002 120.200 -0.053 0.000 2.077 736 E HA -0.140 4.207 4.350 -0.004 0.000 0.193 736 E C 1.899 178.271 176.600 -0.380 0.000 0.989 736 E CA 0.787 57.123 56.400 -0.108 0.000 0.800 736 E CB -0.365 29.386 29.700 0.084 0.000 0.746 736 E HN 0.097 nan 8.360 nan 0.000 0.452 737 L N -0.013 120.992 121.223 -0.364 0.000 2.042 737 L HA -0.111 4.226 4.340 -0.004 0.000 0.210 737 L C 2.195 178.799 176.870 -0.444 0.000 1.076 737 L CA 1.563 56.084 54.840 -0.532 0.000 0.749 737 L CB -0.679 41.208 42.059 -0.286 0.000 0.893 737 L HN 0.339 nan 8.230 nan 0.000 0.432 738 L N -0.442 120.606 121.223 -0.291 0.000 2.109 738 L HA -0.164 4.174 4.340 -0.004 0.000 0.207 738 L C 2.530 179.286 176.870 -0.190 0.000 1.086 738 L CA 1.769 56.477 54.840 -0.221 0.000 0.760 738 L CB -0.808 41.172 42.059 -0.133 0.000 0.910 738 L HN 0.359 nan 8.230 nan 0.000 0.437 739 K N -1.187 119.096 120.400 -0.195 0.000 2.063 739 K HA -0.229 4.089 4.320 -0.004 0.000 0.208 739 K C 2.027 178.488 176.600 -0.232 0.000 1.048 739 K CA 1.604 57.791 56.287 -0.167 0.000 0.928 739 K CB -0.034 32.377 32.500 -0.147 0.000 0.713 739 K HN 0.363 nan 8.250 nan 0.000 0.442 740 Q N 0.483 120.039 119.800 -0.407 0.000 2.119 740 Q HA -0.097 4.241 4.340 -0.004 0.000 0.201 740 Q C 2.211 178.003 176.000 -0.347 0.000 0.972 740 Q CA 1.277 56.784 55.803 -0.493 0.000 0.847 740 Q CB -0.142 27.971 28.738 -1.043 0.000 0.903 740 Q HN 0.468 nan 8.270 nan 0.000 0.433 741 I N 0.627 120.983 120.570 -0.356 0.000 2.226 741 I HA -0.282 3.885 4.170 -0.004 0.000 0.245 741 I C 2.202 178.118 176.117 -0.334 0.000 1.100 741 I CA 1.200 62.285 61.300 -0.358 0.000 1.374 741 I CB -0.200 37.522 38.000 -0.463 0.000 1.057 741 I HN 0.132 nan 8.210 nan 0.000 0.413 742 K N 0.844 121.146 120.400 -0.163 0.000 2.057 742 K HA -0.098 4.220 4.320 -0.004 0.000 0.206 742 K C 2.115 178.722 176.600 0.013 0.000 1.050 742 K CA 1.186 57.494 56.287 0.035 0.000 0.935 742 K CB -0.241 32.316 32.500 0.096 0.000 0.715 742 K HN 0.246 nan 8.250 nan 0.000 0.439 743 L N 0.532 121.728 121.223 -0.046 0.000 2.081 743 L HA -0.182 4.155 4.340 -0.004 0.000 0.212 743 L C 0.467 177.327 176.870 -0.016 0.000 1.080 743 L CA 0.940 55.761 54.840 -0.031 0.000 0.754 743 L CB -0.173 41.851 42.059 -0.059 0.000 0.893 743 L HN 0.253 nan 8.230 nan 0.000 0.433 744 D N -1.727 118.648 120.400 -0.042 0.000 2.312 744 D HA 0.115 4.753 4.640 -0.004 0.000 0.229 744 D C -2.350 173.936 176.300 -0.023 0.000 1.337 744 D CA -1.177 52.818 54.000 -0.008 0.000 0.964 744 D CB 1.212 42.020 40.800 0.013 0.000 1.456 744 D HN -0.187 nan 8.370 nan 0.000 0.547 745 P HA 0.072 nan 4.420 nan 0.000 0.255 745 P C 0.256 177.638 177.300 0.137 0.000 1.427 745 P CA -0.165 62.940 63.100 0.007 0.000 0.863 745 P CB -0.065 31.621 31.700 -0.023 0.000 1.444 746 S N 1.832 117.593 115.700 0.102 0.000 2.525 746 S HA 0.112 4.580 4.470 -0.004 0.000 0.285 746 S C -1.183 173.531 174.600 0.191 0.000 1.283 746 S CA -0.898 57.368 58.200 0.110 0.000 1.072 746 S CB 0.340 63.592 63.200 0.086 0.000 0.867 746 S HN -0.060 nan 8.310 nan 0.000 0.492 747 P HA -0.154 nan 4.420 nan 0.000 0.216 747 P C 1.507 178.957 177.300 0.249 0.000 1.150 747 P CA 1.133 64.396 63.100 0.272 0.000 0.837 747 P CB 0.035 31.820 31.700 0.140 0.000 0.786 748 Q N -0.951 118.955 119.800 0.177 0.000 2.084 748 Q HA -0.136 4.202 4.340 -0.004 0.000 0.202 748 Q C 1.773 177.910 176.000 0.230 0.000 0.978 748 Q CA 2.058 57.977 55.803 0.193 0.000 0.844 748 Q CB -0.481 28.332 28.738 0.125 0.000 0.898 748 Q HN 0.148 nan 8.270 nan 0.000 0.426 749 T N 0.815 115.482 114.554 0.189 0.000 2.777 749 T HA -0.063 4.284 4.350 -0.004 0.000 0.266 749 T C 1.762 176.603 174.700 0.234 0.000 1.040 749 T CA 1.176 63.384 62.100 0.180 0.000 1.141 749 T CB -0.091 68.853 68.868 0.127 0.000 0.868 749 T HN 0.250 nan 8.240 nan 0.000 0.444 750 I N -0.157 120.560 120.570 0.245 0.000 2.286 750 I HA -0.118 4.050 4.170 -0.004 0.000 0.245 750 I C 2.224 178.567 176.117 0.378 0.000 1.104 750 I CA 1.138 62.589 61.300 0.252 0.000 1.397 750 I CB -0.332 37.802 38.000 0.223 0.000 1.072 750 I HN 0.182 nan 8.210 nan 0.000 0.417 751 Y N 1.991 122.453 120.300 0.270 0.000 2.165 751 Y HA -0.318 4.231 4.550 -0.002 0.000 0.286 751 Y C 2.540 178.581 175.900 0.236 0.000 1.155 751 Y CA 1.878 60.146 58.100 0.280 0.000 1.164 751 Y CB -0.272 38.312 38.460 0.206 0.000 0.978 751 Y HN 0.014 nan 8.280 nan 0.000 0.513 752 K N -0.967 119.535 120.400 0.170 0.000 2.057 752 K HA -0.251 4.067 4.320 -0.004 0.000 0.206 752 K C 2.120 178.748 176.600 0.047 0.000 1.050 752 K CA 1.692 57.998 56.287 0.032 0.000 0.935 752 K CB -0.810 31.752 32.500 0.103 0.000 0.715 752 K HN 0.463 nan 8.250 nan 0.000 0.439 753 W N 1.486 122.788 121.300 0.002 0.000 2.318 753 W HA -0.217 4.440 4.660 -0.004 0.000 0.313 753 W C 1.533 178.042 176.519 -0.017 0.000 1.221 753 W CA 2.035 59.377 57.345 -0.004 0.000 1.266 753 W CB -0.198 29.266 29.460 0.007 0.000 1.150 753 W HN 0.047 nan 8.180 nan 0.000 0.496 754 I N 0.613 121.353 120.570 0.283 0.000 2.127 754 I HA -0.386 3.782 4.170 -0.004 0.000 0.241 754 I C 2.374 178.430 176.117 -0.101 0.000 1.075 754 I CA 1.883 63.245 61.300 0.104 0.000 1.334 754 I CB -0.689 37.431 38.000 0.200 0.000 1.040 754 I HN -0.062 nan 8.210 nan 0.000 0.405 755 K N 0.200 120.497 120.400 -0.171 0.000 2.148 755 K HA -0.167 4.151 4.320 -0.004 0.000 0.204 755 K C 1.384 177.892 176.600 -0.153 0.000 1.050 755 K CA 1.310 57.514 56.287 -0.139 0.000 0.942 755 K CB -0.090 32.227 32.500 -0.305 0.000 0.724 755 K HN 0.263 nan 8.250 nan 0.000 0.446 756 D N -0.200 120.059 120.400 -0.236 0.000 2.348 756 D HA -0.001 4.636 4.640 -0.004 0.000 0.211 756 D C 0.926 177.005 176.300 -0.369 0.000 0.998 756 D CA 0.698 54.542 54.000 -0.260 0.000 0.873 756 D CB 0.237 40.893 40.800 -0.240 0.000 0.925 756 D HN 0.145 nan 8.370 nan 0.000 0.524 757 N N -0.472 117.905 118.700 -0.539 0.000 2.145 757 N HA 0.167 4.905 4.740 -0.004 0.000 0.219 757 N C -0.199 175.048 175.510 -0.439 0.000 1.266 757 N CA 0.023 52.673 53.050 -0.667 0.000 0.902 757 N CB 2.085 39.686 38.487 -1.477 0.000 1.078 757 N HN 0.116 nan 8.380 nan 0.000 0.513 758 I N 0.983 121.388 120.570 -0.275 0.000 2.447 758 I HA 0.111 4.279 4.170 -0.004 0.000 0.287 758 I C 0.236 176.261 176.117 -0.154 0.000 1.023 758 I CA -0.585 60.629 61.300 -0.142 0.000 1.083 758 I CB 2.225 40.201 38.000 -0.040 0.000 1.245 758 I HN -0.147 nan 8.210 nan 0.000 0.434 759 S N 8.263 123.838 115.700 -0.209 0.000 2.563 759 S HA 0.093 4.560 4.470 -0.004 0.000 0.294 759 S C -1.119 173.151 174.600 -0.551 0.000 1.279 759 S CA -0.709 57.324 58.200 -0.279 0.000 1.069 759 S CB 0.646 63.725 63.200 -0.203 0.000 0.828 759 S HN 0.491 nan 8.310 nan 0.000 0.497 760 P HA -0.119 nan 4.420 nan 0.000 0.221 760 P C 0.726 177.678 177.300 -0.580 0.000 1.145 760 P CA 1.166 63.690 63.100 -0.961 0.000 0.795 760 P CB 0.026 31.473 31.700 -0.422 0.000 0.775 761 K N -0.252 119.936 120.400 -0.354 0.000 2.209 761 K HA -0.021 4.296 4.320 -0.004 0.000 0.204 761 K C 2.063 178.533 176.600 -0.216 0.000 1.048 761 K CA 0.867 57.022 56.287 -0.220 0.000 0.940 761 K CB -0.452 31.962 32.500 -0.143 0.000 0.729 761 K HN 0.285 nan 8.250 nan 0.000 0.451 762 L N 0.163 121.208 121.223 -0.297 0.000 2.492 762 L HA -0.031 4.306 4.340 -0.004 0.000 0.223 762 L C 1.679 178.330 176.870 -0.365 0.000 1.132 762 L CA 0.513 55.202 54.840 -0.251 0.000 0.850 762 L CB -0.366 41.543 42.059 -0.249 0.000 0.966 762 L HN 0.297 nan 8.230 nan 0.000 0.454 763 H N -0.893 117.877 119.070 -0.500 0.000 2.545 763 H HA -0.045 4.509 4.556 -0.003 0.000 0.282 763 H C 1.504 176.791 175.328 -0.069 0.000 1.020 763 H CA 0.850 56.567 56.048 -0.551 0.000 1.243 763 H CB 0.390 30.089 29.762 -0.104 0.000 1.377 763 H HN 0.309 nan 8.280 nan 0.000 0.581 764 V N -1.790 118.141 119.914 0.029 0.000 3.176 764 V HA 0.156 4.274 4.120 -0.004 0.000 0.332 764 V C -0.337 175.759 176.094 0.003 0.000 1.414 764 V CA -0.558 61.726 62.300 -0.027 0.000 1.133 764 V CB 0.134 31.876 31.823 -0.134 0.000 1.088 764 V HN 0.055 nan 8.190 nan 0.000 0.473 765 D N 0.693 121.137 120.400 0.073 0.000 2.210 765 D HA 0.307 4.944 4.640 -0.004 0.000 0.249 765 D C 1.174 177.560 176.300 0.144 0.000 1.078 765 D CA -0.326 53.727 54.000 0.089 0.000 0.875 765 D CB 1.686 42.535 40.800 0.082 0.000 1.175 765 D HN 0.134 nan 8.370 nan 0.000 0.440 766 K N 2.052 122.513 120.400 0.102 0.000 2.097 766 K HA -0.031 4.287 4.320 -0.004 0.000 0.206 766 K C 1.961 178.625 176.600 0.107 0.000 1.049 766 K CA 1.045 57.396 56.287 0.107 0.000 0.933 766 K CB 0.031 32.603 32.500 0.119 0.000 0.717 766 K HN 0.584 nan 8.250 nan 0.000 0.442 767 G N 0.958 109.827 108.800 0.114 0.000 2.408 767 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.217 767 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.217 767 G C 1.339 176.292 174.900 0.089 0.000 1.150 767 G CA 0.395 45.556 45.100 0.102 0.000 0.776 767 G HN 0.301 nan 8.290 nan 0.000 0.542 768 F N 1.503 121.442 119.950 -0.019 0.000 2.102 768 F HA -0.063 4.462 4.527 -0.004 0.000 0.298 768 F C 2.523 178.262 175.800 -0.102 0.000 1.105 768 F CA 1.404 59.366 58.000 -0.063 0.000 1.239 768 F CB -0.376 38.584 39.000 -0.068 0.000 0.991 768 F HN -0.011 nan 8.300 nan 0.000 0.474 769 V N 1.502 121.286 119.914 -0.217 0.000 2.407 769 V HA -0.329 3.789 4.120 -0.004 0.000 0.248 769 V C 2.516 178.439 176.094 -0.286 0.000 1.055 769 V CA 2.126 64.210 62.300 -0.361 0.000 1.049 769 V CB -1.052 30.725 31.823 -0.076 0.000 0.662 769 V HN 0.557 nan 8.190 nan 0.000 0.455 770 N N 0.992 119.604 118.700 -0.146 0.000 2.043 770 N HA -0.186 4.552 4.740 -0.004 0.000 0.193 770 N C 1.998 177.410 175.510 -0.163 0.000 1.037 770 N CA 2.349 55.334 53.050 -0.109 0.000 0.851 770 N CB -0.087 38.395 38.487 -0.008 0.000 1.027 770 N HN 0.671 nan 8.380 nan 0.000 0.422 771 I N -0.973 119.485 120.570 -0.188 0.000 2.315 771 I HA -0.167 4.001 4.170 -0.004 0.000 0.248 771 I C 2.450 178.353 176.117 -0.356 0.000 1.117 771 I CA 0.845 62.021 61.300 -0.207 0.000 1.404 771 I CB -0.448 37.467 38.000 -0.141 0.000 1.071 771 I HN 0.020 nan 8.210 nan 0.000 0.419 772 L N 1.136 122.017 121.223 -0.571 0.000 1.994 772 L HA -0.187 4.151 4.340 -0.004 0.000 0.208 772 L C 2.551 179.108 176.870 -0.523 0.000 1.071 772 L CA 2.296 56.705 54.840 -0.718 0.000 0.745 772 L CB -0.673 40.791 42.059 -0.992 0.000 0.892 772 L HN 0.375 nan 8.230 nan 0.000 0.431 773 M N -1.215 118.210 119.600 -0.291 0.000 2.132 773 M HA -0.146 4.332 4.480 -0.004 0.000 0.263 773 M C 2.097 178.332 176.300 -0.108 0.000 1.065 773 M CA 2.184 57.439 55.300 -0.076 0.000 1.122 773 M CB -0.797 31.770 32.600 -0.054 0.000 1.365 773 M HN 0.284 nan 8.290 nan 0.000 0.411 774 T N 0.101 114.560 114.554 -0.158 0.000 2.684 774 T HA -0.130 4.218 4.350 -0.004 0.000 0.267 774 T C 1.858 176.461 174.700 -0.163 0.000 1.036 774 T CA 1.945 63.962 62.100 -0.139 0.000 1.148 774 T CB -0.435 68.377 68.868 -0.092 0.000 0.863 774 T HN 0.484 nan 8.240 nan 0.000 0.436 775 S N 0.972 116.535 115.700 -0.228 0.000 2.368 775 S HA -0.056 4.412 4.470 -0.004 0.000 0.225 775 S C 1.709 176.194 174.600 -0.192 0.000 1.030 775 S CA 1.003 59.054 58.200 -0.248 0.000 0.999 775 S CB -0.508 62.461 63.200 -0.384 0.000 0.844 775 S HN 0.351 nan 8.310 nan 0.000 0.459 776 F N 1.686 121.496 119.950 -0.232 0.000 2.102 776 F HA 0.009 4.535 4.527 -0.002 0.000 0.298 776 F C 2.075 177.810 175.800 -0.109 0.000 1.105 776 F CA 0.429 58.274 58.000 -0.257 0.000 1.239 776 F CB -1.024 37.801 39.000 -0.291 0.000 0.991 776 F HN 0.115 nan 8.300 nan 0.000 0.474 777 L N -0.630 120.588 121.223 -0.008 0.000 2.046 777 L HA -0.256 4.082 4.340 -0.004 0.000 0.208 777 L C 2.477 179.177 176.870 -0.283 0.000 1.077 777 L CA 1.372 56.030 54.840 -0.303 0.000 0.747 777 L CB -0.845 40.723 42.059 -0.818 0.000 0.896 777 L HN 0.177 nan 8.230 nan 0.000 0.432 778 Q N -1.099 118.595 119.800 -0.176 0.000 2.061 778 Q HA -0.280 4.058 4.340 -0.004 0.000 0.204 778 Q C 2.162 178.218 176.000 0.094 0.000 0.984 778 Q CA 2.188 58.017 55.803 0.044 0.000 0.846 778 Q CB -0.372 28.392 28.738 0.045 0.000 0.902 778 Q HN 0.457 nan 8.270 nan 0.000 0.421 779 Y N 1.126 121.434 120.300 0.013 0.000 2.145 779 Y HA -0.237 4.311 4.550 -0.004 0.000 0.286 779 Y C 1.925 177.904 175.900 0.131 0.000 1.145 779 Y CA 1.497 59.638 58.100 0.068 0.000 1.148 779 Y CB -0.186 38.319 38.460 0.075 0.000 0.981 779 Y HN 0.027 nan 8.280 nan 0.000 0.507 780 I N -0.875 119.819 120.570 0.208 0.000 2.163 780 I HA -0.386 3.781 4.170 -0.004 0.000 0.243 780 I C 2.506 178.660 176.117 0.061 0.000 1.085 780 I CA 1.671 63.071 61.300 0.167 0.000 1.347 780 I CB -0.648 37.537 38.000 0.309 0.000 1.044 780 I HN 0.153 nan 8.210 nan 0.000 0.408 781 S N 0.529 116.286 115.700 0.095 0.000 2.359 781 S HA -0.225 4.243 4.470 -0.004 0.000 0.224 781 S C 2.203 176.808 174.600 0.008 0.000 1.035 781 S CA 1.871 60.129 58.200 0.097 0.000 1.018 781 S CB -0.439 62.868 63.200 0.179 0.000 0.876 781 S HN 0.658 nan 8.310 nan 0.000 0.448 782 S N 1.419 117.092 115.700 -0.046 0.000 2.402 782 S HA -0.154 4.314 4.470 -0.004 0.000 0.233 782 S C 1.628 176.140 174.600 -0.147 0.000 1.030 782 S CA 1.107 59.250 58.200 -0.094 0.000 1.003 782 S CB -0.327 62.802 63.200 -0.118 0.000 0.813 782 S HN 0.391 nan 8.310 nan 0.000 0.477 783 E N 0.549 120.616 120.200 -0.222 0.000 2.102 783 E HA 0.110 4.458 4.350 -0.004 0.000 0.190 783 E C 2.352 178.908 176.600 -0.073 0.000 0.971 783 E CA 0.893 57.180 56.400 -0.188 0.000 0.821 783 E CB -0.405 29.141 29.700 -0.257 0.000 0.777 783 E HN 0.491 nan 8.360 nan 0.000 0.460 784 V N 1.499 121.395 119.914 -0.030 0.000 2.535 784 V HA -0.020 4.098 4.120 -0.004 0.000 0.246 784 V C 1.101 177.201 176.094 0.010 0.000 1.045 784 V CA 0.898 63.204 62.300 0.010 0.000 1.058 784 V CB -0.072 31.785 31.823 0.057 0.000 0.689 784 V HN 0.136 nan 8.190 nan 0.000 0.461 785 N N 0.768 119.473 118.700 0.009 0.000 2.791 785 N HA 0.238 4.976 4.740 -0.004 0.000 0.265 785 N C -2.872 172.634 175.510 -0.007 0.000 1.580 785 N CA -1.146 51.908 53.050 0.007 0.000 0.809 785 N CB 1.458 39.957 38.487 0.019 0.000 1.178 785 N HN 0.245 nan 8.380 nan 0.000 0.499 786 P HA 0.323 nan 4.420 nan 0.000 0.274 786 P C -2.657 174.635 177.300 -0.014 0.000 1.231 786 P CA -1.160 61.928 63.100 -0.020 0.000 0.790 786 P CB -0.084 31.602 31.700 -0.024 0.000 0.951 787 P HA -0.036 nan 4.420 nan 0.000 0.231 787 P C -0.022 177.271 177.300 -0.010 0.000 1.210 787 P CA 0.971 64.063 63.100 -0.013 0.000 1.332 787 P CB -0.800 30.892 31.700 -0.013 0.000 1.594 797 P HA 0.543 nan 4.420 nan 0.000 0.278 797 P C 0.511 177.812 177.300 0.002 0.000 1.238 797 P CA -0.132 62.973 63.100 0.009 0.000 0.794 797 P CB 1.114 32.824 31.700 0.016 0.000 0.955 798 S N 0.607 116.308 115.700 0.001 0.000 2.614 798 S HA 0.133 4.601 4.470 -0.004 0.000 0.265 798 S C 1.208 175.806 174.600 -0.004 0.000 1.303 798 S CA -0.377 57.822 58.200 -0.002 0.000 1.000 798 S CB 0.952 64.151 63.200 -0.002 0.000 0.935 798 S HN 0.575 nan 8.310 nan 0.000 0.551 799 K N 0.694 121.090 120.400 -0.007 0.000 2.103 799 K HA -0.196 4.122 4.320 -0.004 0.000 0.207 799 K C 1.341 177.937 176.600 -0.006 0.000 1.048 799 K CA 1.860 58.142 56.287 -0.009 0.000 0.930 799 K CB -0.434 32.059 32.500 -0.010 0.000 0.716 799 K HN 0.611 nan 8.250 nan 0.000 0.444 800 E N 1.250 121.446 120.200 -0.005 0.000 2.110 800 E HA -0.162 4.186 4.350 -0.004 0.000 0.193 800 E C 2.176 178.774 176.600 -0.002 0.000 0.988 800 E CA 1.588 57.985 56.400 -0.005 0.000 0.804 800 E CB -0.063 29.634 29.700 -0.005 0.000 0.745 800 E HN 0.456 nan 8.360 nan 0.000 0.458 801 Q N -0.082 119.719 119.800 0.002 0.000 2.079 801 Q HA -0.055 4.283 4.340 -0.004 0.000 0.200 801 Q C 2.260 178.267 176.000 0.012 0.000 0.974 801 Q CA 0.866 56.675 55.803 0.009 0.000 0.840 801 Q CB -0.106 28.641 28.738 0.015 0.000 0.898 801 Q HN 0.284 nan 8.270 nan 0.000 0.430 802 L N 0.708 121.936 121.223 0.007 0.000 2.013 802 L HA -0.262 4.076 4.340 -0.004 0.000 0.212 802 L C 2.540 179.415 176.870 0.007 0.000 1.073 802 L CA 1.571 56.415 54.840 0.007 0.000 0.753 802 L CB -0.583 41.471 42.059 -0.008 0.000 0.890 802 L HN 0.381 nan 8.230 nan 0.000 0.432 803 E N 0.024 120.223 120.200 -0.002 0.000 2.072 803 E HA -0.291 4.057 4.350 -0.004 0.000 0.191 803 E C 2.213 178.800 176.600 -0.021 0.000 0.985 803 E CA 1.254 57.647 56.400 -0.011 0.000 0.801 803 E CB -0.016 29.677 29.700 -0.013 0.000 0.750 803 E HN 0.458 nan 8.360 nan 0.000 0.452 804 Q N 0.588 120.380 119.800 -0.014 0.000 2.096 804 Q HA -0.256 4.081 4.340 -0.004 0.000 0.204 804 Q C 2.117 178.105 176.000 -0.020 0.000 0.982 804 Q CA 1.938 57.731 55.803 -0.016 0.000 0.850 804 Q CB -0.084 28.651 28.738 -0.005 0.000 0.901 804 Q HN 0.349 nan 8.270 nan 0.000 0.422 805 E N 0.375 120.571 120.200 -0.007 0.000 2.047 805 E HA -0.234 4.114 4.350 -0.004 0.000 0.191 805 E C 2.047 178.587 176.600 -0.101 0.000 0.987 805 E CA 1.165 57.565 56.400 0.000 0.000 0.799 805 E CB -0.074 29.646 29.700 0.033 0.000 0.752 805 E HN 0.224 nan 8.360 nan 0.000 0.449 806 K N -0.107 120.215 120.400 -0.131 0.000 2.063 806 K HA -0.220 4.098 4.320 -0.004 0.000 0.208 806 K C 2.304 178.790 176.600 -0.190 0.000 1.048 806 K CA 1.593 57.725 56.287 -0.259 0.000 0.928 806 K CB 0.050 32.484 32.500 -0.109 0.000 0.713 806 K HN 0.117 nan 8.250 nan 0.000 0.442 807 Q N 0.644 120.373 119.800 -0.118 0.000 2.084 807 Q HA -0.123 4.215 4.340 -0.004 0.000 0.202 807 Q C 2.289 178.197 176.000 -0.153 0.000 0.978 807 Q CA 1.168 56.902 55.803 -0.115 0.000 0.844 807 Q CB -0.247 28.442 28.738 -0.081 0.000 0.898 807 Q HN 0.390 nan 8.270 nan 0.000 0.426 808 L N -0.032 121.112 121.223 -0.130 0.000 2.027 808 L HA -0.196 4.142 4.340 -0.004 0.000 0.206 808 L C 2.305 179.034 176.870 -0.234 0.000 1.074 808 L CA 0.562 55.291 54.840 -0.186 0.000 0.745 808 L CB -0.387 41.669 42.059 -0.006 0.000 0.898 808 L HN 0.203 nan 8.230 nan 0.000 0.433 809 L N -0.670 120.499 121.223 -0.089 0.000 2.046 809 L HA -0.229 4.109 4.340 -0.004 0.000 0.208 809 L C 2.275 179.079 176.870 -0.110 0.000 1.077 809 L CA 1.619 56.444 54.840 -0.026 0.000 0.747 809 L CB -0.532 41.470 42.059 -0.094 0.000 0.896 809 L HN 0.092 nan 8.230 nan 0.000 0.432 810 L N -0.566 120.559 121.223 -0.163 0.000 2.042 810 L HA -0.206 4.132 4.340 -0.004 0.000 0.210 810 L C 2.896 179.661 176.870 -0.175 0.000 1.076 810 L CA 2.097 56.851 54.840 -0.143 0.000 0.749 810 L CB -1.186 40.795 42.059 -0.130 0.000 0.893 810 L HN 0.619 nan 8.230 nan 0.000 0.432 811 S N -1.520 114.014 115.700 -0.276 0.000 2.419 811 S HA -0.175 4.292 4.470 -0.004 0.000 0.233 811 S C 1.834 176.226 174.600 -0.347 0.000 1.016 811 S CA 1.027 59.022 58.200 -0.341 0.000 0.974 811 S CB -0.684 62.230 63.200 -0.475 0.000 0.786 811 S HN 0.305 nan 8.310 nan 0.000 0.492 812 F N 2.156 122.001 119.950 -0.176 0.000 2.664 812 F HA 0.394 4.919 4.527 -0.003 0.000 0.296 812 F C 2.164 177.791 175.800 -0.289 0.000 1.125 812 F CA -0.289 57.513 58.000 -0.329 0.000 1.444 812 F CB -0.480 38.123 39.000 -0.663 0.000 1.114 812 F HN 0.251 nan 8.300 nan 0.000 0.576 813 K N 1.306 121.673 120.400 -0.055 0.000 2.059 813 K HA -0.199 4.119 4.320 -0.004 0.000 0.212 813 K C -0.902 175.657 176.600 -0.068 0.000 1.050 813 K CA 1.910 58.158 56.287 -0.065 0.000 0.927 813 K CB -1.236 31.228 32.500 -0.060 0.000 0.714 813 K HN 0.117 nan 8.250 nan 0.000 0.447 814 P HA -0.086 nan 4.420 nan 0.000 0.219 814 P C 1.501 178.725 177.300 -0.126 0.000 1.150 814 P CA 0.817 63.853 63.100 -0.106 0.000 0.814 814 P CB 0.042 31.671 31.700 -0.119 0.000 0.787 815 V N -0.689 119.189 119.914 -0.060 0.000 2.307 815 V HA -0.230 3.888 4.120 -0.004 0.000 0.245 815 V C 2.517 178.712 176.094 0.168 0.000 1.045 815 V CA 1.872 64.191 62.300 0.033 0.000 1.024 815 V CB -1.171 30.814 31.823 0.269 0.000 0.651 815 V HN 0.053 nan 8.190 nan 0.000 0.449 816 M N -0.645 119.021 119.600 0.110 0.000 2.086 816 M HA -0.255 4.223 4.480 -0.004 0.000 0.261 816 M C 2.385 178.751 176.300 0.109 0.000 1.067 816 M CA 1.925 57.312 55.300 0.145 0.000 1.116 816 M CB -0.527 32.046 32.600 -0.044 0.000 1.348 816 M HN 0.331 nan 8.290 nan 0.000 0.407 817 Q N 0.026 119.837 119.800 0.018 0.000 2.124 817 Q HA -0.227 4.110 4.340 -0.004 0.000 0.202 817 Q C 2.027 178.092 176.000 0.109 0.000 0.977 817 Q CA 1.316 57.139 55.803 0.034 0.000 0.850 817 Q CB -0.197 28.522 28.738 -0.032 0.000 0.901 817 Q HN 0.234 nan 8.270 nan 0.000 0.429 818 K N 0.667 121.050 120.400 -0.030 0.000 2.063 818 K HA -0.154 4.164 4.320 -0.004 0.000 0.208 818 K C 1.376 177.897 176.600 -0.132 0.000 1.048 818 K CA 1.538 57.745 56.287 -0.133 0.000 0.928 818 K CB -0.220 31.955 32.500 -0.541 0.000 0.713 818 K HN 0.099 nan 8.250 nan 0.000 0.442 819 F N -0.075 119.995 119.950 0.201 0.000 2.416 819 F HA 0.149 4.675 4.527 -0.003 0.000 0.296 819 F C 1.705 177.617 175.800 0.186 0.000 1.099 819 F CA 0.604 58.731 58.000 0.212 0.000 1.427 819 F CB -0.024 39.128 39.000 0.253 0.000 1.079 819 F HN -0.073 nan 8.300 nan 0.000 0.536 820 L N -1.024 120.364 121.223 0.276 0.000 2.463 820 L HA 0.079 4.416 4.340 -0.004 0.000 0.219 820 L C 0.374 177.312 176.870 0.112 0.000 1.088 820 L CA -0.163 54.789 54.840 0.186 0.000 0.849 820 L CB -0.762 41.345 42.059 0.080 0.000 1.012 820 L HN 0.154 nan 8.230 nan 0.000 0.468 821 H N -1.059 118.040 119.070 0.049 0.000 2.928 821 H HA 0.003 4.558 4.556 -0.002 0.000 0.338 821 H C 0.049 175.278 175.328 -0.166 0.000 1.047 821 H CA 0.048 56.068 56.048 -0.047 0.000 1.435 821 H CB 0.167 29.891 29.762 -0.064 0.000 1.428 821 H HN 0.091 nan 8.280 nan 0.000 0.590 822 D N 1.238 121.566 120.400 -0.119 0.000 3.077 822 D HA -0.193 4.444 4.640 -0.004 0.000 0.212 822 D C -0.786 175.271 176.300 -0.406 0.000 1.125 822 D CA 1.058 54.901 54.000 -0.262 0.000 0.970 822 D CB -1.169 39.443 40.800 -0.313 0.000 1.110 822 D HN 0.785 nan 8.370 nan 0.000 0.419 823 H N -0.171 118.883 119.070 -0.028 0.000 2.541 823 H HA 0.314 4.868 4.556 -0.003 0.000 0.246 823 H C 1.324 176.660 175.328 0.013 0.000 1.341 823 H CA -0.353 55.693 56.048 -0.004 0.000 1.469 823 H CB 0.806 30.567 29.762 -0.001 0.000 1.472 823 H HN -0.135 nan 8.280 nan 0.000 0.503 824 V N 1.015 121.000 119.914 0.118 0.000 2.427 824 V HA -0.202 3.915 4.120 -0.004 0.000 0.248 824 V C 2.162 178.309 176.094 0.088 0.000 1.051 824 V CA 1.961 64.309 62.300 0.079 0.000 1.048 824 V CB 0.043 31.909 31.823 0.072 0.000 0.666 824 V HN 0.547 nan 8.190 nan 0.000 0.456 825 D N -0.041 120.427 120.400 0.112 0.000 2.178 825 D HA -0.101 4.536 4.640 -0.004 0.000 0.202 825 D C 1.998 178.364 176.300 0.109 0.000 0.974 825 D CA 1.092 55.161 54.000 0.114 0.000 0.841 825 D CB -0.057 40.809 40.800 0.110 0.000 0.953 825 D HN 0.389 nan 8.370 nan 0.000 0.478 826 L N -0.077 121.206 121.223 0.099 0.000 2.156 826 L HA -0.082 4.256 4.340 -0.004 0.000 0.208 826 L C 2.499 179.397 176.870 0.047 0.000 1.095 826 L CA 0.635 55.523 54.840 0.079 0.000 0.770 826 L CB -0.318 41.789 42.059 0.079 0.000 0.914 826 L HN 0.030 nan 8.230 nan 0.000 0.439 827 Q N -0.484 119.334 119.800 0.029 0.000 2.170 827 Q HA -0.156 4.182 4.340 -0.004 0.000 0.203 827 Q C 2.359 178.301 176.000 -0.096 0.000 0.976 827 Q CA 1.231 56.994 55.803 -0.067 0.000 0.858 827 Q CB -0.100 28.578 28.738 -0.100 0.000 0.907 827 Q HN 0.347 nan 8.270 nan 0.000 0.433 828 V N 0.284 120.197 119.914 -0.002 0.000 2.343 828 V HA -0.254 3.864 4.120 -0.004 0.000 0.247 828 V C 2.147 178.312 176.094 0.119 0.000 1.051 828 V CA 1.872 64.205 62.300 0.056 0.000 1.036 828 V CB -0.512 31.424 31.823 0.189 0.000 0.654 828 V HN 0.293 nan 8.190 nan 0.000 0.451 829 S N 0.325 116.120 115.700 0.159 0.000 2.370 829 S HA -0.224 4.244 4.470 -0.004 0.000 0.226 829 S C 2.213 176.838 174.600 0.041 0.000 1.033 829 S CA 1.539 59.840 58.200 0.168 0.000 1.011 829 S CB -0.516 62.758 63.200 0.124 0.000 0.852 829 S HN 0.668 nan 8.310 nan 0.000 0.457 830 A N 1.270 124.069 122.820 -0.035 0.000 1.933 830 A HA 0.013 4.331 4.320 -0.004 0.000 0.218 830 A C 2.103 179.637 177.584 -0.083 0.000 1.175 830 A CA 1.068 53.056 52.037 -0.080 0.000 0.628 830 A CB -0.665 18.244 19.000 -0.152 0.000 0.814 830 A HN 0.458 nan 8.150 nan 0.000 0.444 831 L N -2.133 118.971 121.223 -0.199 0.000 2.083 831 L HA -0.204 4.134 4.340 -0.004 0.000 0.209 831 L C 2.554 179.239 176.870 -0.309 0.000 1.083 831 L CA 1.326 55.933 54.840 -0.389 0.000 0.752 831 L CB -0.621 40.959 42.059 -0.799 0.000 0.899 831 L HN 0.426 nan 8.230 nan 0.000 0.433 832 Y N -0.042 120.210 120.300 -0.081 0.000 2.224 832 Y HA -0.208 4.340 4.550 -0.003 0.000 0.289 832 Y C 2.635 178.370 175.900 -0.274 0.000 1.146 832 Y CA 0.868 58.879 58.100 -0.148 0.000 1.182 832 Y CB -0.859 37.295 38.460 -0.510 0.000 0.983 832 Y HN 0.122 nan 8.280 nan 0.000 0.524 833 A N -0.077 122.693 122.820 -0.083 0.000 1.892 833 A HA -0.246 4.072 4.320 -0.004 0.000 0.218 833 A C 2.248 179.842 177.584 0.018 0.000 1.188 833 A CA 2.054 54.053 52.037 -0.065 0.000 0.631 833 A CB -1.183 17.779 19.000 -0.063 0.000 0.822 833 A HN 0.449 nan 8.150 nan 0.000 0.447 834 L N -0.383 120.865 121.223 0.042 0.000 2.093 834 L HA -0.147 4.191 4.340 -0.004 0.000 0.208 834 L C 2.493 179.436 176.870 0.122 0.000 1.085 834 L CA 2.597 57.473 54.840 0.061 0.000 0.755 834 L CB -0.721 41.394 42.059 0.092 0.000 0.904 834 L HN 0.618 nan 8.230 nan 0.000 0.435 835 Q N -0.731 119.168 119.800 0.165 0.000 2.030 835 Q HA -0.205 4.133 4.340 -0.004 0.000 0.204 835 Q C 2.061 178.224 176.000 0.273 0.000 0.986 835 Q CA 2.837 58.839 55.803 0.331 0.000 0.843 835 Q CB -0.180 28.858 28.738 0.501 0.000 0.904 835 Q HN 0.461 nan 8.270 nan 0.000 0.420 836 V N 0.252 120.282 119.914 0.194 0.000 2.427 836 V HA -0.247 3.871 4.120 -0.004 0.000 0.248 836 V C 2.233 178.408 176.094 0.135 0.000 1.051 836 V CA 2.190 64.594 62.300 0.173 0.000 1.048 836 V CB -0.847 31.050 31.823 0.124 0.000 0.666 836 V HN 0.554 nan 8.190 nan 0.000 0.456 837 H N -0.272 118.795 119.070 -0.005 0.000 2.319 837 H HA -0.224 4.330 4.556 -0.004 0.000 0.299 837 H C 2.244 177.485 175.328 -0.145 0.000 1.092 837 H CA 2.671 58.676 56.048 -0.072 0.000 1.302 837 H CB -0.475 29.223 29.762 -0.107 0.000 1.373 837 H HN 0.439 nan 8.280 nan 0.000 0.497 838 C N -0.081 119.098 119.300 -0.202 0.000 2.446 838 C HA -0.090 4.367 4.460 -0.004 0.000 0.277 838 C C 2.495 176.962 174.990 -0.872 0.000 1.275 838 C CA 0.876 59.645 59.018 -0.415 0.000 1.727 838 C CB -1.414 26.266 27.740 -0.100 0.000 2.010 838 C HN 0.731 nan 8.230 nan 0.000 0.486 839 Y N 2.980 122.655 120.300 -1.042 0.000 2.114 839 Y HA -0.216 4.332 4.550 -0.004 0.000 0.282 839 Y C 2.203 177.791 175.900 -0.520 0.000 1.165 839 Y CA 2.031 59.506 58.100 -1.043 0.000 1.148 839 Y CB -0.653 37.609 38.460 -0.331 0.000 0.972 839 Y HN 0.284 nan 8.280 nan 0.000 0.504 840 N N -0.180 118.338 118.700 -0.304 0.000 2.348 840 N HA -0.129 4.608 4.740 -0.004 0.000 0.185 840 N C 1.128 176.420 175.510 -0.363 0.000 1.019 840 N CA 1.475 54.349 53.050 -0.293 0.000 0.880 840 N CB -0.282 38.137 38.487 -0.114 0.000 0.965 840 N HN 0.330 nan 8.380 nan 0.000 0.437 841 S N 0.277 115.712 115.700 -0.441 0.000 2.582 841 S HA 0.085 4.553 4.470 -0.004 0.000 0.234 841 S C 0.361 174.771 174.600 -0.316 0.000 0.961 841 S CA -0.486 57.505 58.200 -0.349 0.000 0.953 841 S CB 0.035 63.016 63.200 -0.366 0.000 0.800 841 S HN 0.302 nan 8.310 nan 0.000 0.471 842 N N 1.355 119.803 118.700 -0.420 0.000 2.747 842 N HA -0.238 4.499 4.740 -0.004 0.000 0.249 842 N C -0.862 174.591 175.510 -0.095 0.000 1.107 842 N CA 0.250 53.128 53.050 -0.287 0.000 0.707 842 N CB -2.371 36.014 38.487 -0.170 0.000 1.054 842 N HN 0.313 nan 8.380 nan 0.000 0.555 843 F N -3.660 116.244 119.950 -0.077 0.000 2.773 843 F HA -0.218 4.306 4.527 -0.004 0.000 0.251 843 F C -1.459 174.325 175.800 -0.025 0.000 1.020 843 F CA 0.352 58.336 58.000 -0.027 0.000 0.924 843 F CB -1.867 37.145 39.000 0.019 0.000 0.919 843 F HN 0.132 nan 8.300 nan 0.000 0.846 844 P HA -0.056 nan 4.420 nan 0.000 0.265 844 P C 0.355 177.706 177.300 0.084 0.000 1.187 844 P CA -0.165 62.968 63.100 0.056 0.000 0.766 844 P CB 0.621 32.334 31.700 0.022 0.000 0.820 845 K N 2.748 123.184 120.400 0.061 0.000 2.504 845 K HA -0.039 4.279 4.320 -0.004 0.000 0.278 845 K C 1.310 177.929 176.600 0.031 0.000 1.025 845 K CA 1.374 57.691 56.287 0.049 0.000 1.093 845 K CB -0.817 31.701 32.500 0.031 0.000 0.873 845 K HN 0.802 nan 8.250 nan 0.000 0.483 846 G N 4.419 113.229 108.800 0.015 0.000 2.220 846 G HA2 -0.389 3.569 3.960 -0.004 0.000 0.269 846 G HA3 -0.389 3.569 3.960 -0.004 0.000 0.269 846 G C 0.824 175.719 174.900 -0.008 0.000 0.977 846 G CA 0.783 45.868 45.100 -0.025 0.000 0.634 846 G HN 0.706 nan 8.290 nan 0.000 0.539 847 M N -0.516 119.120 119.600 0.060 0.000 2.067 847 M HA 0.091 4.569 4.480 -0.004 0.000 0.260 847 M C 2.408 178.817 176.300 0.182 0.000 1.069 847 M CA 2.496 57.883 55.300 0.145 0.000 1.117 847 M CB -0.197 32.495 32.600 0.153 0.000 1.334 847 M HN 0.395 nan 8.290 nan 0.000 0.407 848 L N 0.619 121.899 121.223 0.096 0.000 2.012 848 L HA -0.176 4.162 4.340 -0.004 0.000 0.210 848 L C 2.151 178.922 176.870 -0.166 0.000 1.073 848 L CA 1.719 56.567 54.840 0.013 0.000 0.748 848 L CB -0.904 41.143 42.059 -0.019 0.000 0.891 848 L HN 0.450 nan 8.230 nan 0.000 0.431 849 L N -0.461 120.599 121.223 -0.272 0.000 2.156 849 L HA -0.125 4.213 4.340 -0.004 0.000 0.208 849 L C 2.706 179.351 176.870 -0.375 0.000 1.095 849 L CA 1.691 56.264 54.840 -0.446 0.000 0.770 849 L CB -0.690 41.133 42.059 -0.393 0.000 0.914 849 L HN 0.347 nan 8.230 nan 0.000 0.439 850 R N -1.399 118.942 120.500 -0.265 0.000 2.105 850 R HA -0.209 4.129 4.340 -0.004 0.000 0.239 850 R C 2.171 178.136 176.300 -0.559 0.000 1.135 850 R CA 1.932 57.792 56.100 -0.399 0.000 0.967 850 R CB -0.451 29.653 30.300 -0.327 0.000 0.861 850 R HN 0.370 nan 8.270 nan 0.000 0.442 851 F N -0.395 119.372 119.950 -0.306 0.000 2.186 851 F HA -0.110 4.416 4.527 -0.002 0.000 0.299 851 F C 1.892 177.472 175.800 -0.366 0.000 1.090 851 F CA 0.911 58.697 58.000 -0.358 0.000 1.307 851 F CB -0.286 38.467 39.000 -0.412 0.000 1.019 851 F HN -0.029 nan 8.300 nan 0.000 0.489 852 F N 0.012 119.739 119.950 -0.372 0.000 2.126 852 F HA -0.205 4.320 4.527 -0.004 0.000 0.299 852 F C 2.400 177.951 175.800 -0.414 0.000 1.096 852 F CA 0.972 58.739 58.000 -0.388 0.000 1.255 852 F CB -1.323 37.110 39.000 -0.945 0.000 0.997 852 F HN -0.270 nan 8.300 nan 0.000 0.479 853 V N -0.561 119.117 119.914 -0.392 0.000 2.295 853 V HA -0.317 3.801 4.120 -0.004 0.000 0.246 853 V C 2.538 178.687 176.094 0.091 0.000 1.049 853 V CA 2.028 64.218 62.300 -0.184 0.000 1.024 853 V CB -0.771 30.889 31.823 -0.272 0.000 0.648 853 V HN 0.317 nan 8.190 nan 0.000 0.447 854 H N -0.772 118.283 119.070 -0.026 0.000 2.289 854 H HA -0.151 4.402 4.556 -0.005 0.000 0.296 854 H C 2.251 177.770 175.328 0.319 0.000 1.091 854 H CA 1.868 57.949 56.048 0.055 0.000 1.274 854 H CB -0.606 29.089 29.762 -0.111 0.000 1.364 854 H HN 0.347 nan 8.280 nan 0.000 0.490 855 F N -0.174 119.969 119.950 0.322 0.000 2.216 855 F HA -0.168 4.356 4.527 -0.005 0.000 0.300 855 F C 2.589 178.609 175.800 0.367 0.000 1.085 855 F CA 0.468 58.636 58.000 0.280 0.000 1.326 855 F CB -1.247 37.905 39.000 0.253 0.000 1.027 855 F HN 0.155 nan 8.300 nan 0.000 0.497 856 Y N 1.125 121.782 120.300 0.596 0.000 2.153 856 Y HA -0.182 4.366 4.550 -0.003 0.000 0.289 856 Y C 2.150 178.246 175.900 0.328 0.000 1.127 856 Y CA 1.809 60.233 58.100 0.540 0.000 1.131 856 Y CB -0.521 38.262 38.460 0.539 0.000 0.995 856 Y HN -0.110 nan 8.280 nan 0.000 0.505 857 D N -0.048 120.539 120.400 0.311 0.000 2.178 857 D HA -0.165 4.472 4.640 -0.004 0.000 0.201 857 D C 1.852 178.192 176.300 0.066 0.000 0.980 857 D CA 1.602 55.690 54.000 0.145 0.000 0.842 857 D CB -0.243 40.684 40.800 0.212 0.000 0.948 857 D HN 0.448 nan 8.370 nan 0.000 0.472 858 M N -0.242 119.431 119.600 0.121 0.000 2.618 858 M HA 0.040 4.518 4.480 -0.004 0.000 0.240 858 M C -0.216 176.092 176.300 0.014 0.000 1.123 858 M CA 0.381 55.720 55.300 0.065 0.000 1.060 858 M CB 0.128 32.783 32.600 0.092 0.000 1.535 858 M HN -0.092 nan 8.290 nan 0.000 0.507 859 E N -0.280 119.916 120.200 -0.006 0.000 2.513 859 E HA -0.246 4.101 4.350 -0.004 0.000 0.257 859 E C 0.591 177.175 176.600 -0.027 0.000 1.098 859 E CA 0.193 56.569 56.400 -0.040 0.000 0.752 859 E CB -1.981 27.684 29.700 -0.059 0.000 1.324 859 E HN 0.604 nan 8.360 nan 0.000 0.403 860 I N -0.106 120.451 120.570 -0.023 0.000 2.480 860 I HA -0.033 4.135 4.170 -0.004 0.000 0.251 860 I C 0.999 177.026 176.117 -0.150 0.000 1.124 860 I CA 0.709 61.934 61.300 -0.124 0.000 1.444 860 I CB 0.260 38.093 38.000 -0.279 0.000 1.098 860 I HN 0.096 nan 8.210 nan 0.000 0.428 861 I N 1.082 121.596 120.570 -0.093 0.000 2.466 861 I HA 0.280 4.447 4.170 -0.004 0.000 0.289 861 I C -0.137 175.989 176.117 0.017 0.000 1.026 861 I CA -0.559 60.614 61.300 -0.211 0.000 1.078 861 I CB 1.501 39.143 38.000 -0.598 0.000 1.249 861 I HN 0.089 nan 8.210 nan 0.000 0.429 862 E N 3.534 123.743 120.200 0.015 0.000 2.318 862 E HA 0.109 4.457 4.350 -0.004 0.000 0.265 862 E C 0.827 177.643 176.600 0.359 0.000 1.069 862 E CA -0.367 56.136 56.400 0.171 0.000 0.893 862 E CB 1.607 31.364 29.700 0.095 0.000 1.076 862 E HN 0.615 nan 8.360 nan 0.000 0.414 863 E N 1.748 122.247 120.200 0.497 0.000 2.108 863 E HA -0.340 4.008 4.350 -0.004 0.000 0.203 863 E C 1.109 177.924 176.600 0.357 0.000 1.022 863 E CA 1.980 58.686 56.400 0.511 0.000 0.823 863 E CB 0.145 30.052 29.700 0.345 0.000 0.744 863 E HN 0.460 nan 8.360 nan 0.000 0.456 864 E N 0.319 120.653 120.200 0.224 0.000 2.118 864 E HA -0.179 4.169 4.350 -0.004 0.000 0.195 864 E C 1.854 178.550 176.600 0.160 0.000 0.992 864 E CA 1.410 57.910 56.400 0.165 0.000 0.804 864 E CB -0.357 29.413 29.700 0.115 0.000 0.741 864 E HN 0.467 nan 8.360 nan 0.000 0.458 865 A N -0.076 122.807 122.820 0.106 0.000 1.929 865 A HA -0.103 4.215 4.320 -0.004 0.000 0.216 865 A C 1.889 179.516 177.584 0.071 0.000 1.176 865 A CA 0.921 52.974 52.037 0.027 0.000 0.628 865 A CB -0.704 18.219 19.000 -0.128 0.000 0.816 865 A HN 0.204 nan 8.150 nan 0.000 0.444 866 F N 0.287 120.332 119.950 0.159 0.000 2.095 866 F HA -0.154 4.370 4.527 -0.005 0.000 0.298 866 F C 2.122 178.126 175.800 0.339 0.000 1.104 866 F CA 1.551 59.681 58.000 0.216 0.000 1.232 866 F CB -0.498 38.662 39.000 0.266 0.000 0.987 866 F HN 0.097 nan 8.300 nan 0.000 0.475 867 L N -0.951 120.528 121.223 0.427 0.000 2.156 867 L HA -0.112 4.226 4.340 -0.004 0.000 0.208 867 L C 2.652 179.668 176.870 0.244 0.000 1.095 867 L CA 0.877 55.899 54.840 0.304 0.000 0.770 867 L CB -1.037 41.143 42.059 0.202 0.000 0.914 867 L HN 0.124 nan 8.230 nan 0.000 0.439 868 A N -0.198 122.756 122.820 0.223 0.000 1.902 868 A HA -0.267 4.051 4.320 -0.004 0.000 0.217 868 A C 2.013 179.723 177.584 0.210 0.000 1.181 868 A CA 1.504 53.651 52.037 0.183 0.000 0.623 868 A CB -0.959 18.137 19.000 0.160 0.000 0.818 868 A HN 0.631 nan 8.150 nan 0.000 0.443 869 W N 0.961 122.298 121.300 0.061 0.000 2.355 869 W HA -0.190 4.469 4.660 -0.003 0.000 0.309 869 W C 2.167 178.739 176.519 0.088 0.000 1.206 869 W CA 2.166 59.502 57.345 -0.015 0.000 1.284 869 W CB -0.149 29.237 29.460 -0.123 0.000 1.145 869 W HN 0.277 nan 8.180 nan 0.000 0.502 870 K N 0.088 120.574 120.400 0.143 0.000 2.044 870 K HA -0.235 4.083 4.320 -0.004 0.000 0.210 870 K C 1.641 178.158 176.600 -0.139 0.000 1.049 870 K CA 1.976 58.201 56.287 -0.103 0.000 0.927 870 K CB -0.351 32.261 32.500 0.186 0.000 0.713 870 K HN 0.077 nan 8.250 nan 0.000 0.443 871 E N 1.026 121.222 120.200 -0.006 0.000 2.489 871 E HA -0.051 4.297 4.350 -0.004 0.000 0.193 871 E C -0.373 176.234 176.600 0.010 0.000 1.057 871 E CA 0.186 56.590 56.400 0.007 0.000 0.866 871 E CB -0.134 29.595 29.700 0.048 0.000 0.916 871 E HN 0.351 nan 8.360 nan 0.000 0.500 872 D N 0.720 121.126 120.400 0.010 0.000 2.383 872 D HA 0.002 4.640 4.640 -0.004 0.000 0.252 872 D C 0.888 177.224 176.300 0.059 0.000 1.166 872 D CA -0.023 54.026 54.000 0.081 0.000 0.879 872 D CB 0.719 41.639 40.800 0.199 0.000 1.164 872 D HN 0.011 nan 8.370 nan 0.000 0.462 873 I N 2.233 122.836 120.570 0.054 0.000 3.339 873 I HA 0.027 4.195 4.170 -0.004 0.000 0.285 873 I C 1.899 178.032 176.117 0.027 0.000 1.201 873 I CA 0.805 62.125 61.300 0.032 0.000 1.434 873 I CB -0.250 37.760 38.000 0.017 0.000 1.152 873 I HN 0.555 nan 8.210 nan 0.000 0.443 874 T N -0.927 113.651 114.554 0.039 0.000 2.897 874 T HA -0.098 4.250 4.350 -0.004 0.000 0.271 874 T C 1.021 175.703 174.700 -0.030 0.000 1.084 874 T CA 0.873 62.981 62.100 0.013 0.000 1.123 874 T CB -0.507 68.380 68.868 0.032 0.000 0.865 874 T HN 0.461 nan 8.240 nan 0.000 0.496 875 Q N 1.523 121.306 119.800 -0.028 0.000 2.193 875 Q HA 0.460 4.798 4.340 -0.004 0.000 0.246 875 Q C -0.494 175.379 176.000 -0.210 0.000 0.959 875 Q CA -0.471 55.223 55.803 -0.181 0.000 0.904 875 Q CB 1.276 29.852 28.738 -0.269 0.000 1.238 875 Q HN 0.778 nan 8.270 nan 0.000 0.469 876 E N 0.576 120.535 120.200 -0.402 0.000 2.649 876 E HA 0.473 4.821 4.350 -0.004 0.000 0.310 876 E C -1.407 174.873 176.600 -0.533 0.000 1.036 876 E CA -0.225 55.994 56.400 -0.302 0.000 0.772 876 E CB 0.437 29.997 29.700 -0.234 0.000 1.513 876 E HN 0.228 nan 8.360 nan 0.000 0.384 877 F N 1.982 121.835 119.950 -0.161 0.000 2.579 877 F HA 0.570 5.095 4.527 -0.003 0.000 0.324 877 F C -2.025 173.717 175.800 -0.097 0.000 1.058 877 F CA -2.204 55.729 58.000 -0.113 0.000 0.944 877 F CB 1.479 40.449 39.000 -0.050 0.000 1.245 877 F HN 0.243 nan 8.300 nan 0.000 0.477 878 P HA 0.348 nan 4.420 nan 0.000 0.276 878 P C 0.201 177.348 177.300 -0.255 0.000 1.252 878 P CA -0.079 62.835 63.100 -0.311 0.000 0.802 878 P CB 1.318 32.490 31.700 -0.880 0.000 1.035 879 G N 0.941 109.690 108.800 -0.085 0.000 2.141 879 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.231 879 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.231 879 G C 0.960 176.094 174.900 0.389 0.000 0.984 879 G CA 0.532 45.860 45.100 0.380 0.000 0.660 879 G HN 0.666 nan 8.290 nan 0.000 0.525 880 K N 0.926 121.482 120.400 0.260 0.000 2.097 880 K HA 0.139 4.457 4.320 -0.004 0.000 0.205 880 K C 2.585 179.261 176.600 0.127 0.000 1.050 880 K CA 2.502 58.933 56.287 0.240 0.000 0.938 880 K CB -0.888 31.712 32.500 0.168 0.000 0.718 880 K HN 0.499 nan 8.250 nan 0.000 0.442 881 G N 0.604 109.455 108.800 0.085 0.000 2.402 881 G HA2 -0.214 3.743 3.960 -0.004 0.000 0.216 881 G HA3 -0.214 3.743 3.960 -0.004 0.000 0.216 881 G C 1.334 176.243 174.900 0.015 0.000 1.162 881 G CA 0.677 45.804 45.100 0.044 0.000 0.777 881 G HN 0.296 nan 8.290 nan 0.000 0.539 882 K N 0.479 120.839 120.400 -0.067 0.000 2.155 882 K HA 0.136 4.453 4.320 -0.004 0.000 0.203 882 K C 2.944 179.310 176.600 -0.390 0.000 1.052 882 K CA 0.718 56.839 56.287 -0.276 0.000 0.948 882 K CB -0.131 32.092 32.500 -0.462 0.000 0.728 882 K HN 0.257 nan 8.250 nan 0.000 0.448 883 A N 1.840 124.464 122.820 -0.325 0.000 1.865 883 A HA -0.173 4.144 4.320 -0.004 0.000 0.217 883 A C 2.146 179.798 177.584 0.112 0.000 1.191 883 A CA 1.318 53.312 52.037 -0.071 0.000 0.623 883 A CB -0.818 18.442 19.000 0.433 0.000 0.826 883 A HN 0.161 nan 8.150 nan 0.000 0.444 884 L N -1.962 119.383 121.223 0.203 0.000 2.043 884 L HA -0.238 4.100 4.340 -0.004 0.000 0.212 884 L C 2.515 179.463 176.870 0.130 0.000 1.075 884 L CA 2.015 56.964 54.840 0.182 0.000 0.752 884 L CB -0.567 41.543 42.059 0.085 0.000 0.891 884 L HN 0.564 nan 8.230 nan 0.000 0.432 885 F N 0.612 120.532 119.950 -0.049 0.000 2.126 885 F HA -0.287 4.239 4.527 -0.003 0.000 0.299 885 F C 2.557 178.313 175.800 -0.074 0.000 1.096 885 F CA 1.758 59.723 58.000 -0.059 0.000 1.255 885 F CB -0.133 38.815 39.000 -0.086 0.000 0.997 885 F HN 0.078 nan 8.300 nan 0.000 0.479 886 Q N -0.497 119.313 119.800 0.016 0.000 2.245 886 Q HA -0.054 4.284 4.340 -0.004 0.000 0.201 886 Q C 1.945 177.831 176.000 -0.191 0.000 0.955 886 Q CA 1.564 57.293 55.803 -0.123 0.000 0.870 886 Q CB 0.060 28.737 28.738 -0.103 0.000 0.945 886 Q HN 0.533 nan 8.270 nan 0.000 0.461 887 V N -3.351 116.468 119.914 -0.159 0.000 3.528 887 V HA 0.180 4.298 4.120 -0.004 0.000 0.294 887 V C 1.272 177.424 176.094 0.097 0.000 1.404 887 V CA -0.036 62.190 62.300 -0.124 0.000 1.065 887 V CB 0.044 31.631 31.823 -0.392 0.000 0.904 887 V HN 0.111 nan 8.190 nan 0.000 0.435 888 N N 1.880 120.611 118.700 0.052 0.000 2.094 888 N HA -0.269 4.469 4.740 -0.004 0.000 0.191 888 N C 1.835 177.395 175.510 0.083 0.000 1.023 888 N CA 2.433 55.533 53.050 0.083 0.000 0.857 888 N CB -0.313 38.196 38.487 0.037 0.000 1.013 888 N HN 0.819 nan 8.380 nan 0.000 0.426 889 Q N -1.074 118.748 119.800 0.037 0.000 2.124 889 Q HA -0.175 4.163 4.340 -0.004 0.000 0.202 889 Q C 2.034 178.122 176.000 0.146 0.000 0.977 889 Q CA 1.385 57.225 55.803 0.061 0.000 0.850 889 Q CB -0.263 28.483 28.738 0.014 0.000 0.901 889 Q HN 0.496 nan 8.270 nan 0.000 0.429 890 W N 0.743 122.028 121.300 -0.024 0.000 2.379 890 W HA -0.130 4.526 4.660 -0.006 0.000 0.307 890 W C 1.641 178.183 176.519 0.039 0.000 1.200 890 W CA 1.365 58.698 57.345 -0.020 0.000 1.297 890 W CB -0.243 29.164 29.460 -0.089 0.000 1.140 890 W HN 0.124 nan 8.180 nan 0.000 0.507 891 L N -0.290 121.102 121.223 0.282 0.000 2.083 891 L HA -0.245 4.093 4.340 -0.004 0.000 0.209 891 L C 2.384 179.261 176.870 0.011 0.000 1.083 891 L CA 1.819 56.742 54.840 0.139 0.000 0.752 891 L CB -1.283 40.974 42.059 0.331 0.000 0.899 891 L HN -0.064 nan 8.230 nan 0.000 0.433 892 T N -1.028 113.556 114.554 0.049 0.000 2.746 892 T HA -0.231 4.117 4.350 -0.004 0.000 0.267 892 T C 1.489 176.153 174.700 -0.059 0.000 1.039 892 T CA 1.221 63.323 62.100 0.002 0.000 1.142 892 T CB -0.339 68.543 68.868 0.023 0.000 0.866 892 T HN 0.519 nan 8.240 nan 0.000 0.444 893 W N 1.929 123.121 121.300 -0.180 0.000 2.338 893 W HA -0.132 4.525 4.660 -0.005 0.000 0.304 893 W C 1.872 178.214 176.519 -0.296 0.000 1.212 893 W CA 0.628 57.836 57.345 -0.229 0.000 1.264 893 W CB -0.915 28.388 29.460 -0.262 0.000 1.142 893 W HN 0.205 nan 8.180 nan 0.000 0.512 894 L N 1.808 122.894 121.223 -0.229 0.000 2.012 894 L HA -0.233 4.104 4.340 -0.004 0.000 0.210 894 L C 2.519 179.216 176.870 -0.289 0.000 1.073 894 L CA 2.868 57.508 54.840 -0.332 0.000 0.748 894 L CB -1.294 40.438 42.059 -0.545 0.000 0.891 894 L HN -0.021 nan 8.230 nan 0.000 0.431 895 E N -0.703 119.366 120.200 -0.219 0.000 2.107 895 E HA -0.056 4.291 4.350 -0.004 0.000 0.191 895 E C 0.812 177.280 176.600 -0.221 0.000 0.982 895 E CA 1.078 57.384 56.400 -0.157 0.000 0.809 895 E CB -0.089 29.566 29.700 -0.076 0.000 0.756 895 E HN 0.653 nan 8.360 nan 0.000 0.459 896 T N -3.376 110.979 114.554 -0.332 0.000 2.773 896 T HA 0.826 5.174 4.350 -0.004 0.000 0.278 896 T C -0.000 174.370 174.700 -0.550 0.000 1.011 896 T CA -0.581 61.322 62.100 -0.328 0.000 1.014 896 T CB 1.368 70.103 68.868 -0.222 0.000 1.293 896 T HN 0.074 nan 8.240 nan 0.000 0.554 897 A N 0.000 122.542 122.820 -0.464 0.000 2.254 897 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 897 A CA 0.000 51.523 52.037 -0.856 0.000 0.836 897 A CB 0.000 18.506 19.000 -0.824 0.000 0.831 897 A HN 0.000 nan 8.150 nan 0.000 0.486