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 2nog_1_B DATA FIRST_RESID 739 DATA SEQUENCE EPKVPKAPRP PKQPNVQDFQ FFPPRLFELL EKEILYYRKT IGYKVPRNPD DATA SEQUENCE LPNSAQVQXK EEQLKIDEAE PLNDEELEEK EKLLTQGFTN WNKRDFNQFI DATA SEQUENCE KANEKWGRDD IENIAREVEG KTPEEVIEYS AVFWERCNEL QDIEKTMAQI DATA SEQUENCE ERGEARI 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 739 E HA 0.000 nan 4.350 nan 0.000 0.291 739 E C 0.000 176.610 176.600 0.016 0.000 1.382 739 E CA 0.000 56.409 56.400 0.015 0.000 0.976 739 E CB 0.000 nan 29.700 nan 0.000 0.812 740 P HA 0.240 nan 4.420 nan 0.000 0.265 740 P C 0.697 178.010 177.300 0.022 0.000 1.193 740 P CA -0.197 62.915 63.100 0.021 0.000 0.765 740 P CB 1.070 32.785 31.700 0.025 0.000 0.823 741 K N 1.769 122.181 120.400 0.020 0.000 2.147 741 K HA -0.001 4.320 4.320 0.003 0.000 0.205 741 K C 0.456 177.070 176.600 0.024 0.000 1.049 741 K CA 1.121 57.420 56.287 0.019 0.000 0.936 741 K CB -0.123 32.386 32.500 0.016 0.000 0.722 741 K HN 0.478 nan 8.250 nan 0.000 0.446 742 V N 2.177 122.109 119.914 0.031 0.000 2.462 742 V HA 0.347 4.468 4.120 0.003 0.000 0.288 742 V C -2.639 173.486 176.094 0.051 0.000 1.020 742 V CA -2.153 60.173 62.300 0.043 0.000 0.857 742 V CB 1.326 nan 31.823 nan 0.000 1.013 742 V HN -0.025 nan 8.190 nan 0.000 0.431 743 P HA 0.232 nan 4.420 nan 0.000 0.269 743 P C -0.270 177.064 177.300 0.057 0.000 1.215 743 P CA -0.195 62.937 63.100 0.054 0.000 0.780 743 P CB 0.489 32.226 31.700 0.062 0.000 0.898 744 K N 1.350 121.768 120.400 0.030 0.000 2.451 744 K HA 0.319 4.640 4.320 0.003 0.000 0.280 744 K C 0.341 176.928 176.600 -0.021 0.000 1.020 744 K CA -0.249 56.045 56.287 0.013 0.000 1.008 744 K CB 0.286 32.787 32.500 0.001 0.000 0.917 744 K HN 0.537 nan 8.250 nan 0.000 0.478 745 A N 5.561 128.351 122.820 -0.050 0.000 2.483 745 A HA 0.157 4.478 4.320 0.003 0.000 0.238 745 A C -1.883 175.543 177.584 -0.263 0.000 1.070 745 A CA -0.968 50.911 52.037 -0.264 0.000 0.770 745 A CB -0.398 18.463 19.000 -0.231 0.000 1.008 745 A HN 0.538 nan 8.150 nan 0.000 0.497 746 P HA 0.321 nan 4.420 nan 0.000 0.274 746 P C -0.734 176.558 177.300 -0.012 0.000 1.231 746 P CA -0.041 62.981 63.100 -0.130 0.000 0.790 746 P CB 0.763 32.421 31.700 -0.070 0.000 0.951 747 R N 1.674 122.161 120.500 -0.022 0.000 2.807 747 R HA 0.488 4.829 4.340 0.003 0.000 0.276 747 R C -2.478 173.519 176.300 -0.506 0.000 0.979 747 R CA -2.304 53.721 56.100 -0.125 0.000 0.928 747 R CB 1.128 31.360 30.300 -0.113 0.000 1.191 747 R HN 0.308 nan 8.270 nan 0.000 0.471 748 P HA 0.008 nan 4.420 nan 0.000 0.260 748 P C -2.039 174.928 177.300 -0.554 0.000 1.185 748 P CA -0.720 61.752 63.100 -1.047 0.000 0.763 748 P CB 0.324 31.728 31.700 -0.494 0.000 0.776 749 P HA -0.169 nan 4.420 nan 0.000 0.216 749 P C 0.941 178.142 177.300 -0.166 0.000 1.150 749 P CA 2.044 65.004 63.100 -0.233 0.000 0.843 749 P CB -0.116 31.492 31.700 -0.154 0.000 0.787 750 K N -0.044 120.257 120.400 -0.166 0.000 2.811 750 K HA 0.145 4.466 4.320 0.003 0.000 0.217 750 K C 0.502 177.031 176.600 -0.117 0.000 1.115 750 K CA -0.182 56.037 56.287 -0.113 0.000 1.179 750 K CB -1.016 nan 32.500 nan 0.000 0.994 750 K HN 0.243 nan 8.250 nan 0.000 0.464 751 Q N 1.880 121.595 119.800 -0.142 0.000 2.306 751 Q HA 0.275 4.617 4.340 0.003 0.000 0.241 751 Q C -1.996 173.931 176.000 -0.122 0.000 0.948 751 Q CA -1.917 53.806 55.803 -0.134 0.000 0.886 751 Q CB 0.959 29.609 28.738 -0.147 0.000 1.227 751 Q HN 0.377 nan 8.270 nan 0.000 0.457 752 P HA 0.050 nan 4.420 nan 0.000 0.269 752 P C -0.984 176.233 177.300 -0.139 0.000 1.209 752 P CA 0.126 63.140 63.100 -0.144 0.000 0.776 752 P CB 0.239 31.821 31.700 -0.197 0.000 0.876 753 N N 2.155 120.793 118.700 -0.104 0.000 3.331 753 N HA 0.345 5.087 4.740 0.003 0.000 0.303 753 N C 0.545 176.001 175.510 -0.090 0.000 1.326 753 N CA -0.541 52.462 53.050 -0.078 0.000 1.207 753 N CB -0.555 nan 38.487 nan 0.000 1.477 753 N HN 0.461 nan 8.380 nan 0.000 0.541 754 V N -1.807 118.012 119.914 -0.158 0.000 2.740 754 V HA 0.321 4.442 4.120 0.003 0.000 0.303 754 V C -0.041 176.022 176.094 -0.052 0.000 1.054 754 V CA -0.601 61.593 62.300 -0.177 0.000 1.106 754 V CB 0.781 32.307 31.823 -0.495 0.000 0.957 754 V HN 0.610 nan 8.190 nan 0.000 0.486 755 Q N 2.284 122.022 119.800 -0.104 0.000 2.301 755 Q HA 0.283 4.625 4.340 0.003 0.000 0.267 755 Q C 0.522 176.287 176.000 -0.391 0.000 1.035 755 Q CA -0.307 55.266 55.803 -0.383 0.000 0.856 755 Q CB 1.972 30.090 28.738 -1.035 0.000 1.337 755 Q HN 0.976 nan 8.270 nan 0.000 0.450 756 D N 1.103 121.271 120.400 -0.387 0.000 2.123 756 D HA -0.226 4.415 4.640 0.003 0.000 0.196 756 D C 1.427 177.334 176.300 -0.655 0.000 0.992 756 D CA 1.617 55.398 54.000 -0.364 0.000 0.833 756 D CB -0.583 40.062 40.800 -0.258 0.000 0.954 756 D HN 0.618 nan 8.370 nan 0.000 0.455 757 F N -0.178 119.376 119.950 -0.660 0.000 2.771 757 F HA 0.212 4.740 4.527 0.002 0.000 0.299 757 F C 1.781 177.097 175.800 -0.807 0.000 1.177 757 F CA 0.042 57.430 58.000 -1.020 0.000 1.450 757 F CB -0.853 37.426 39.000 -1.202 0.000 1.114 757 F HN -0.094 nan 8.300 nan 0.000 0.587 758 Q N -0.080 119.314 119.800 -0.678 0.000 2.425 758 Q HA 0.103 4.444 4.340 0.003 0.000 0.204 758 Q C -0.092 175.827 176.000 -0.134 0.000 0.933 758 Q CA -0.035 55.626 55.803 -0.238 0.000 0.939 758 Q CB -0.164 28.484 28.738 -0.150 0.000 1.044 758 Q HN 0.516 nan 8.270 nan 0.000 0.513 759 F N -0.163 119.792 119.950 0.009 0.000 2.969 759 F HA -0.260 4.269 4.527 0.002 0.000 0.273 759 F C -0.152 175.653 175.800 0.010 0.000 0.986 759 F CA -0.370 57.650 58.000 0.034 0.000 0.926 759 F CB -2.206 36.814 39.000 0.033 0.000 0.887 759 F HN 0.051 nan 8.300 nan 0.000 0.816 760 F N 1.714 121.820 119.950 0.260 0.000 2.440 760 F HA 0.349 4.877 4.527 0.002 0.000 0.323 760 F C -1.215 174.723 175.800 0.230 0.000 1.192 760 F CA -1.918 56.195 58.000 0.189 0.000 1.252 760 F CB 0.001 39.047 39.000 0.077 0.000 1.214 760 F HN -0.208 nan 8.300 nan 0.000 0.578 761 P HA 0.130 nan 4.420 nan 0.000 0.275 761 P C -2.436 175.049 177.300 0.308 0.000 1.228 761 P CA -1.411 61.837 63.100 0.246 0.000 0.786 761 P CB 0.680 32.469 31.700 0.149 0.000 0.927 762 P HA -0.153 nan 4.420 nan 0.000 0.218 762 P C 1.625 179.067 177.300 0.237 0.000 1.146 762 P CA 1.340 64.605 63.100 0.275 0.000 0.813 762 P CB -0.019 31.764 31.700 0.138 0.000 0.778 763 R N 0.022 120.608 120.500 0.143 0.000 2.120 763 R HA -0.127 4.214 4.340 0.003 0.000 0.234 763 R C 1.965 178.290 176.300 0.042 0.000 1.123 763 R CA 1.212 57.361 56.100 0.081 0.000 0.975 763 R CB -1.709 28.621 30.300 0.050 0.000 0.866 763 R HN 0.102 nan 8.270 nan 0.000 0.446 764 L N -0.246 120.983 121.223 0.009 0.000 2.012 764 L HA -0.057 4.284 4.340 0.003 0.000 0.210 764 L C 1.761 178.470 176.870 -0.268 0.000 1.073 764 L CA 1.845 56.572 54.840 -0.188 0.000 0.748 764 L CB -0.702 41.143 42.059 -0.356 0.000 0.891 764 L HN 0.203 nan 8.230 nan 0.000 0.431 765 F N 0.093 120.026 119.950 -0.028 0.000 2.365 765 F HA -0.101 4.428 4.527 0.003 0.000 0.300 765 F C 2.372 178.160 175.800 -0.020 0.000 1.090 765 F CA 1.160 59.139 58.000 -0.034 0.000 1.408 765 F CB -0.508 38.480 39.000 -0.022 0.000 1.060 765 F HN 0.225 nan 8.300 nan 0.000 0.534 766 E N 0.373 120.650 120.200 0.128 0.000 2.106 766 E HA -0.149 4.202 4.350 0.003 0.000 0.192 766 E C 2.267 178.886 176.600 0.032 0.000 0.984 766 E CA 0.991 57.438 56.400 0.077 0.000 0.806 766 E CB -0.279 29.457 29.700 0.060 0.000 0.750 766 E HN 0.428 nan 8.360 nan 0.000 0.458 767 L N 0.674 121.893 121.223 -0.007 0.000 2.093 767 L HA -0.149 4.193 4.340 0.003 0.000 0.208 767 L C 2.465 179.309 176.870 -0.043 0.000 1.085 767 L CA 0.754 55.574 54.840 -0.034 0.000 0.755 767 L CB -0.367 41.653 42.059 -0.065 0.000 0.904 767 L HN 0.160 nan 8.230 nan 0.000 0.435 768 L N -0.261 120.917 121.223 -0.075 0.000 2.093 768 L HA -0.198 4.144 4.340 0.003 0.000 0.208 768 L C 2.582 179.451 176.870 -0.001 0.000 1.085 768 L CA 1.022 55.817 54.840 -0.075 0.000 0.755 768 L CB -0.381 41.590 42.059 -0.147 0.000 0.904 768 L HN 0.249 nan 8.230 nan 0.000 0.435 769 E N 0.749 120.972 120.200 0.038 0.000 2.150 769 E HA -0.205 4.147 4.350 0.003 0.000 0.193 769 E C 2.063 178.700 176.600 0.061 0.000 0.985 769 E CA 1.315 57.751 56.400 0.059 0.000 0.814 769 E CB 0.084 29.827 29.700 0.072 0.000 0.752 769 E HN 0.261 nan 8.360 nan 0.000 0.466 770 K N 0.165 120.594 120.400 0.049 0.000 2.057 770 K HA -0.145 4.176 4.320 0.003 0.000 0.207 770 K C 2.190 178.847 176.600 0.096 0.000 1.049 770 K CA 1.582 57.904 56.287 0.059 0.000 0.931 770 K CB -0.100 32.416 32.500 0.027 0.000 0.714 770 K HN 0.231 nan 8.250 nan 0.000 0.440 771 E N 0.663 120.907 120.200 0.074 0.000 2.106 771 E HA -0.149 4.203 4.350 0.003 0.000 0.192 771 E C 2.037 178.728 176.600 0.153 0.000 0.984 771 E CA 0.891 57.358 56.400 0.112 0.000 0.806 771 E CB -0.052 29.671 29.700 0.039 0.000 0.750 771 E HN 0.283 nan 8.360 nan 0.000 0.458 772 I N 0.936 121.567 120.570 0.102 0.000 2.252 772 I HA -0.274 3.897 4.170 0.003 0.000 0.245 772 I C 2.324 178.533 176.117 0.154 0.000 1.102 772 I CA 0.961 62.329 61.300 0.113 0.000 1.385 772 I CB -0.164 37.872 38.000 0.061 0.000 1.064 772 I HN 0.124 nan 8.210 nan 0.000 0.414 773 L N -0.635 120.669 121.223 0.134 0.000 2.083 773 L HA -0.257 4.085 4.340 0.003 0.000 0.209 773 L C 2.686 179.647 176.870 0.151 0.000 1.083 773 L CA 1.382 56.300 54.840 0.130 0.000 0.752 773 L CB -0.695 41.434 42.059 0.117 0.000 0.899 773 L HN 0.264 nan 8.230 nan 0.000 0.433 774 Y N -0.409 119.933 120.300 0.070 0.000 2.200 774 Y HA -0.326 4.226 4.550 0.003 0.000 0.290 774 Y C 2.601 178.545 175.900 0.073 0.000 1.137 774 Y CA 1.316 59.451 58.100 0.059 0.000 1.163 774 Y CB -0.554 37.938 38.460 0.053 0.000 0.988 774 Y HN 0.160 nan 8.280 nan 0.000 0.518 775 Y N 1.078 121.320 120.300 -0.096 0.000 2.128 775 Y HA -0.245 4.306 4.550 0.002 0.000 0.284 775 Y C 2.437 178.240 175.900 -0.162 0.000 1.154 775 Y CA 2.179 60.180 58.100 -0.164 0.000 1.149 775 Y CB -0.570 37.850 38.460 -0.067 0.000 0.976 775 Y HN 0.013 nan 8.280 nan 0.000 0.505 776 R N 0.302 120.691 120.500 -0.185 0.000 2.127 776 R HA -0.187 4.155 4.340 0.003 0.000 0.238 776 R C 2.423 178.628 176.300 -0.158 0.000 1.134 776 R CA 1.712 57.702 56.100 -0.182 0.000 0.975 776 R CB -0.310 30.012 30.300 0.037 0.000 0.865 776 R HN 0.341 nan 8.270 nan 0.000 0.447 777 K N 0.574 120.870 120.400 -0.174 0.000 2.057 777 K HA -0.132 4.190 4.320 0.003 0.000 0.206 777 K C 2.055 178.499 176.600 -0.259 0.000 1.050 777 K CA 1.893 58.082 56.287 -0.164 0.000 0.935 777 K CB -0.065 32.361 32.500 -0.123 0.000 0.715 777 K HN 0.264 nan 8.250 nan 0.000 0.439 778 T N -0.326 113.962 114.554 -0.443 0.000 2.881 778 T HA -0.121 4.230 4.350 0.003 0.000 0.270 778 T C 1.777 176.299 174.700 -0.297 0.000 1.068 778 T CA 1.219 63.085 62.100 -0.391 0.000 1.131 778 T CB -0.543 68.046 68.868 -0.467 0.000 0.871 778 T HN 0.481 nan 8.240 nan 0.000 0.479 779 I N -2.199 118.152 120.570 -0.366 0.000 3.861 779 I HA 0.609 4.781 4.170 0.003 0.000 0.329 779 I C 1.382 177.413 176.117 -0.142 0.000 1.321 779 I CA -0.151 60.983 61.300 -0.276 0.000 1.126 779 I CB -0.689 37.067 38.000 -0.407 0.000 1.018 779 I HN 0.294 nan 8.210 nan 0.000 0.407 780 G N 1.660 110.389 108.800 -0.119 0.000 2.249 780 G HA2 -0.371 3.591 3.960 0.003 0.000 0.273 780 G HA3 -0.371 3.591 3.960 0.003 0.000 0.273 780 G C 0.026 174.911 174.900 -0.025 0.000 1.036 780 G CA 0.385 45.445 45.100 -0.066 0.000 0.824 780 G HN 0.679 nan 8.290 nan 0.000 0.504 781 Y N 1.211 121.432 120.300 -0.131 0.000 2.526 781 Y HA 0.471 5.022 4.550 0.002 0.000 0.330 781 Y C 0.635 176.499 175.900 -0.060 0.000 1.156 781 Y CA -0.017 58.028 58.100 -0.092 0.000 1.419 781 Y CB 0.562 38.964 38.460 -0.096 0.000 1.250 781 Y HN 0.228 nan 8.280 nan 0.000 0.540 782 K N 5.529 125.466 120.400 -0.773 0.000 2.292 782 K HA 0.472 4.793 4.320 0.003 0.000 0.257 782 K C -1.305 174.760 176.600 -0.892 0.000 0.940 782 K CA -1.117 54.797 56.287 -0.622 0.000 0.811 782 K CB 2.130 34.445 32.500 -0.309 0.000 1.120 782 K HN 0.403 nan 8.250 nan 0.000 0.428 783 V N 4.566 124.156 119.914 -0.539 0.000 2.470 783 V HA 0.112 4.233 4.120 0.003 0.000 0.276 783 V C -2.062 173.921 176.094 -0.185 0.000 1.040 783 V CA -1.429 60.680 62.300 -0.318 0.000 1.008 783 V CB 0.300 32.062 31.823 -0.101 0.000 0.990 783 V HN 0.632 nan 8.190 nan 0.000 0.477 784 P HA 0.301 nan 4.420 nan 0.000 0.275 784 P C -0.363 176.917 177.300 -0.033 0.000 1.228 784 P CA -0.625 62.436 63.100 -0.064 0.000 0.786 784 P CB 0.604 32.289 31.700 -0.024 0.000 0.927 785 R N 2.543 123.027 120.500 -0.028 0.000 2.390 785 R HA 0.186 4.528 4.340 0.003 0.000 0.291 785 R C -0.045 176.252 176.300 -0.004 0.000 1.070 785 R CA -0.350 55.741 56.100 -0.015 0.000 1.014 785 R CB 0.204 30.495 30.300 -0.016 0.000 1.007 785 R HN 0.430 nan 8.270 nan 0.000 0.466 786 N N 3.956 122.657 118.700 0.001 0.000 2.422 786 N HA 0.147 4.889 4.740 0.003 0.000 0.266 786 N C -1.665 173.848 175.510 0.004 0.000 1.007 786 N CA -1.022 52.032 53.050 0.006 0.000 0.941 786 N CB 1.769 40.263 38.487 0.011 0.000 1.115 786 N HN 0.512 nan 8.380 nan 0.000 0.492 787 P HA -0.158 nan 4.420 nan 0.000 0.216 787 P C 0.267 177.569 177.300 0.004 0.000 1.167 787 P CA 2.549 65.651 63.100 0.003 0.000 0.914 787 P CB -0.532 31.170 31.700 0.004 0.000 0.793 788 D N -3.512 116.891 120.400 0.006 0.000 2.313 788 D HA 0.680 5.321 4.640 0.003 0.000 0.247 788 D C 0.800 177.104 176.300 0.006 0.000 1.094 788 D CA 0.412 54.416 54.000 0.006 0.000 0.925 788 D CB 0.859 nan 40.800 nan 0.000 1.188 788 D HN 1.234 nan 8.370 nan 0.000 0.430 789 L N -1.904 119.322 121.223 0.006 0.000 1.405 789 L HA 0.372 4.714 4.340 0.003 0.000 0.498 789 L C 0.591 177.463 176.870 0.005 0.000 0.777 789 L CA 1.272 56.116 54.840 0.006 0.000 2.244 789 L CB -2.179 nan 42.059 nan 0.000 1.198 789 L HN 2.186 nan 8.230 nan 0.000 0.497 790 P HA -0.283 nan 4.420 nan 0.000 0.278 790 P C 1.080 178.382 177.300 0.002 0.000 0.815 790 P CA 4.276 67.377 63.100 0.003 0.000 0.958 790 P CB -1.456 nan 31.700 nan 0.000 0.891 791 N N -0.209 118.493 118.700 0.003 0.000 2.581 791 N HA 0.322 5.064 4.740 0.003 0.000 0.230 791 N C 1.680 177.191 175.510 0.002 0.000 1.310 791 N CA 1.959 55.010 53.050 0.002 0.000 0.886 791 N CB -1.159 nan 38.487 nan 0.000 1.205 791 N HN 1.133 nan 8.380 nan 0.000 0.488 792 S N -0.922 114.779 115.700 0.002 0.000 2.365 792 S HA -0.190 4.281 4.470 0.003 0.000 0.225 792 S C 2.396 176.995 174.600 -0.001 0.000 1.039 792 S CA 1.481 59.681 58.200 0.001 0.000 1.033 792 S CB -0.677 62.523 63.200 0.000 0.000 0.887 792 S HN 0.957 nan 8.310 nan 0.000 0.447 793 A N 1.262 124.080 122.820 -0.003 0.000 1.978 793 A HA -0.035 4.287 4.320 0.003 0.000 0.220 793 A C 2.568 180.150 177.584 -0.004 0.000 1.170 793 A CA 2.465 54.499 52.037 -0.005 0.000 0.636 793 A CB -1.659 nan 19.000 nan 0.000 0.810 793 A HN 0.940 nan 8.150 nan 0.000 0.448 794 Q N -0.915 118.884 119.800 -0.001 0.000 2.096 794 Q HA 0.095 4.437 4.340 0.003 0.000 0.197 794 Q C 2.268 178.270 176.000 0.003 0.000 0.964 794 Q CA 1.518 57.321 55.803 0.001 0.000 0.838 794 Q CB -1.229 nan 28.738 nan 0.000 0.906 794 Q HN 0.518 nan 8.270 nan 0.000 0.444 795 V N 1.229 121.146 119.914 0.004 0.000 2.261 795 V HA -0.219 3.902 4.120 0.003 0.000 0.246 795 V C 1.947 178.045 176.094 0.007 0.000 1.047 795 V CA 1.692 63.997 62.300 0.008 0.000 1.015 795 V CB -0.583 31.245 31.823 0.009 0.000 0.642 795 V HN 0.849 nan 8.190 nan 0.000 0.446 799 E N 1.642 121.846 120.200 0.006 0.000 2.031 799 E HA -0.214 4.137 4.350 0.003 0.000 0.193 799 E C 1.548 178.159 176.600 0.018 0.000 0.994 799 E CA 1.719 58.126 56.400 0.012 0.000 0.800 799 E CB 0.036 29.744 29.700 0.013 0.000 0.752 799 E HN 0.307 nan 8.360 nan 0.000 0.447 800 E N 1.096 121.308 120.200 0.021 0.000 2.110 800 E HA -0.219 4.133 4.350 0.003 0.000 0.193 800 E C 2.016 178.636 176.600 0.032 0.000 0.988 800 E CA 1.506 57.926 56.400 0.034 0.000 0.804 800 E CB -0.166 29.560 29.700 0.043 0.000 0.745 800 E HN 0.054 nan 8.360 nan 0.000 0.458 801 Q N -0.025 119.781 119.800 0.010 0.000 2.079 801 Q HA -0.022 4.320 4.340 0.003 0.000 0.200 801 Q C 2.142 178.148 176.000 0.011 0.000 0.974 801 Q CA 1.513 57.315 55.803 -0.002 0.000 0.840 801 Q CB -0.302 28.419 28.738 -0.029 0.000 0.898 801 Q HN 0.441 nan 8.270 nan 0.000 0.430 802 L N 0.080 121.311 121.223 0.012 0.000 2.079 802 L HA -0.230 4.111 4.340 0.003 0.000 0.210 802 L C 2.275 179.162 176.870 0.028 0.000 1.081 802 L CA 1.577 56.427 54.840 0.016 0.000 0.752 802 L CB -0.448 41.620 42.059 0.014 0.000 0.896 802 L HN 0.165 nan 8.230 nan 0.000 0.433 803 K N 0.069 120.491 120.400 0.035 0.000 2.147 803 K HA -0.125 4.196 4.320 0.003 0.000 0.205 803 K C 2.043 178.679 176.600 0.060 0.000 1.049 803 K CA 1.235 57.550 56.287 0.047 0.000 0.936 803 K CB -0.128 32.403 32.500 0.051 0.000 0.722 803 K HN 0.305 nan 8.250 nan 0.000 0.446 804 I N 0.992 121.598 120.570 0.061 0.000 2.333 804 I HA -0.210 3.962 4.170 0.003 0.000 0.246 804 I C 1.554 177.706 176.117 0.057 0.000 1.106 804 I CA 0.942 62.284 61.300 0.070 0.000 1.411 804 I CB -0.180 37.865 38.000 0.075 0.000 1.082 804 I HN 0.065 nan 8.210 nan 0.000 0.420 805 D N 1.173 121.595 120.400 0.038 0.000 2.149 805 D HA -0.230 4.412 4.640 0.003 0.000 0.198 805 D C 1.773 178.100 176.300 0.046 0.000 0.990 805 D CA 1.461 55.480 54.000 0.031 0.000 0.839 805 D CB -0.223 40.587 40.800 0.017 0.000 0.948 805 D HN 0.593 nan 8.370 nan 0.000 0.460 806 E N 0.176 120.405 120.200 0.048 0.000 2.465 806 E HA 0.303 4.654 4.350 0.003 0.000 0.191 806 E C 0.258 176.898 176.600 0.067 0.000 1.053 806 E CA -0.270 56.159 56.400 0.049 0.000 0.869 806 E CB 0.276 29.997 29.700 0.035 0.000 0.977 806 E HN 0.032 nan 8.360 nan 0.000 0.483 807 A N 1.490 124.371 122.820 0.102 0.000 2.462 807 A HA 0.186 4.508 4.320 0.003 0.000 0.243 807 A C -0.249 177.443 177.584 0.180 0.000 1.076 807 A CA 0.022 52.148 52.037 0.148 0.000 0.773 807 A CB 0.321 19.442 19.000 0.203 0.000 1.010 807 A HN 0.361 nan 8.150 nan 0.000 0.493 808 E N 1.583 121.819 120.200 0.059 0.000 2.393 808 E HA 0.453 4.804 4.350 0.003 0.000 0.273 808 E C -2.747 173.588 176.600 -0.441 0.000 0.918 808 E CA -1.947 54.357 56.400 -0.160 0.000 0.773 808 E CB 1.443 31.080 29.700 -0.105 0.000 1.275 808 E HN 0.457 nan 8.360 nan 0.000 0.451 809 P HA 0.021 nan 4.420 nan 0.000 0.271 809 P C -0.923 176.206 177.300 -0.285 0.000 1.244 809 P CA -0.487 62.195 63.100 -0.697 0.000 0.793 809 P CB 0.442 31.772 31.700 -0.617 0.000 0.984 810 L N 2.172 123.289 121.223 -0.177 0.000 2.290 810 L HA 0.220 4.562 4.340 0.003 0.000 0.284 810 L C 0.747 177.562 176.870 -0.092 0.000 1.078 810 L CA 0.043 54.822 54.840 -0.102 0.000 0.815 810 L CB -0.340 41.678 42.059 -0.067 0.000 1.162 810 L HN 0.412 nan 8.230 nan 0.000 0.435 811 N N 1.418 120.073 118.700 -0.074 0.000 2.347 811 N HA 0.203 4.945 4.740 0.003 0.000 0.253 811 N C 0.868 176.350 175.510 -0.046 0.000 1.274 811 N CA 0.234 53.248 53.050 -0.060 0.000 0.941 811 N CB -0.068 38.389 38.487 -0.050 0.000 1.200 811 N HN 0.541 nan 8.380 nan 0.000 0.514 812 D N -0.925 119.452 120.400 -0.037 0.000 2.149 812 D HA -0.223 4.419 4.640 0.003 0.000 0.198 812 D C 1.427 177.711 176.300 -0.027 0.000 0.990 812 D CA 1.821 55.803 54.000 -0.030 0.000 0.839 812 D CB -0.715 40.070 40.800 -0.025 0.000 0.948 812 D HN 0.813 nan 8.370 nan 0.000 0.460 813 E N -0.213 119.972 120.200 -0.026 0.000 2.015 813 E HA -0.188 4.163 4.350 0.003 0.000 0.191 813 E C 2.277 178.862 176.600 -0.025 0.000 0.991 813 E CA 1.174 57.561 56.400 -0.022 0.000 0.802 813 E CB -0.061 29.627 29.700 -0.020 0.000 0.759 813 E HN 0.655 nan 8.360 nan 0.000 0.447 814 E N 0.331 120.514 120.200 -0.030 0.000 2.085 814 E HA -0.195 4.156 4.350 0.003 0.000 0.194 814 E C 2.252 178.829 176.600 -0.038 0.000 0.994 814 E CA 0.978 57.358 56.400 -0.033 0.000 0.801 814 E CB -0.058 29.620 29.700 -0.037 0.000 0.743 814 E HN 0.306 nan 8.360 nan 0.000 0.453 815 L N 0.604 121.803 121.223 -0.039 0.000 2.131 815 L HA -0.203 4.139 4.340 0.003 0.000 0.210 815 L C 2.479 179.327 176.870 -0.036 0.000 1.092 815 L CA 0.961 55.776 54.840 -0.041 0.000 0.759 815 L CB -0.183 41.853 42.059 -0.038 0.000 0.903 815 L HN 0.110 nan 8.230 nan 0.000 0.435 816 E N 0.409 120.591 120.200 -0.030 0.000 2.047 816 E HA -0.265 4.086 4.350 0.003 0.000 0.191 816 E C 2.038 178.623 176.600 -0.025 0.000 0.987 816 E CA 1.369 57.754 56.400 -0.024 0.000 0.799 816 E CB 0.029 29.717 29.700 -0.020 0.000 0.752 816 E HN 0.380 nan 8.360 nan 0.000 0.449 817 E N 0.286 120.471 120.200 -0.026 0.000 2.077 817 E HA -0.268 4.084 4.350 0.003 0.000 0.193 817 E C 2.002 178.582 176.600 -0.033 0.000 0.989 817 E CA 1.297 57.683 56.400 -0.024 0.000 0.800 817 E CB -0.060 29.627 29.700 -0.021 0.000 0.746 817 E HN 0.089 nan 8.360 nan 0.000 0.452 818 K N 0.135 120.506 120.400 -0.048 0.000 2.057 818 K HA -0.208 4.114 4.320 0.003 0.000 0.206 818 K C 2.392 178.950 176.600 -0.069 0.000 1.050 818 K CA 1.757 58.000 56.287 -0.073 0.000 0.935 818 K CB -0.178 32.268 32.500 -0.090 0.000 0.715 818 K HN 0.210 nan 8.250 nan 0.000 0.439 819 E N 0.719 120.888 120.200 -0.052 0.000 2.097 819 E HA -0.275 4.076 4.350 0.003 0.000 0.196 819 E C 2.033 178.619 176.600 -0.024 0.000 1.000 819 E CA 2.411 58.786 56.400 -0.041 0.000 0.804 819 E CB -1.098 nan 29.700 nan 0.000 0.740 819 E HN 0.600 nan 8.360 nan 0.000 0.454 820 K N 0.425 120.815 120.400 -0.017 0.000 2.031 820 K HA 0.226 4.547 4.320 0.003 0.000 0.205 820 K C 2.418 179.026 176.600 0.014 0.000 1.049 820 K CA 1.180 57.466 56.287 -0.002 0.000 0.939 820 K CB -0.848 31.651 32.500 -0.003 0.000 0.717 820 K HN 0.441 nan 8.250 nan 0.000 0.438 821 L N 0.239 121.465 121.223 0.005 0.000 2.127 821 L HA -0.104 4.238 4.340 0.003 0.000 0.211 821 L C 2.535 179.461 176.870 0.092 0.000 1.089 821 L CA 0.915 55.775 54.840 0.034 0.000 0.757 821 L CB -0.397 41.654 42.059 -0.015 0.000 0.899 821 L HN 0.267 nan 8.230 nan 0.000 0.434 822 L N -0.485 120.746 121.223 0.014 0.000 2.551 822 L HA -0.097 4.244 4.340 0.003 0.000 0.228 822 L C 2.283 179.286 176.870 0.221 0.000 1.153 822 L CA 1.150 56.006 54.840 0.027 0.000 0.851 822 L CB -0.557 41.443 42.059 -0.098 0.000 0.959 822 L HN 0.432 nan 8.230 nan 0.000 0.451 823 T N -5.553 109.087 114.554 0.143 0.000 3.022 823 T HA 0.009 4.360 4.350 0.003 0.000 0.250 823 T C 1.302 176.031 174.700 0.048 0.000 1.060 823 T CA -0.163 61.994 62.100 0.094 0.000 1.013 823 T CB 0.109 68.999 68.868 0.035 0.000 0.982 823 T HN 0.291 nan 8.240 nan 0.000 0.508 824 Q N 1.312 121.163 119.800 0.085 0.000 2.225 824 Q HA 0.447 4.788 4.340 0.003 0.000 0.222 824 Q C 0.653 176.570 176.000 -0.138 0.000 0.887 824 Q CA -0.466 55.332 55.803 -0.008 0.000 0.958 824 Q CB 0.485 29.247 28.738 0.041 0.000 1.058 824 Q HN 0.659 nan 8.270 nan 0.000 0.459 825 G N -0.470 108.111 108.800 -0.364 0.000 2.818 825 G HA2 0.480 4.441 3.960 0.003 0.000 0.286 825 G HA3 0.480 4.441 3.960 0.003 0.000 0.286 825 G C -1.209 173.265 174.900 -0.710 0.000 1.364 825 G CA -0.817 43.665 45.100 -1.030 0.000 0.938 825 G HN 0.153 nan 8.290 nan 0.000 0.490 826 F N 1.790 121.463 119.950 -0.462 0.000 2.640 826 F HA 0.188 4.717 4.527 0.003 0.000 0.354 826 F C 2.389 178.220 175.800 0.053 0.000 1.213 826 F CA 0.061 58.035 58.000 -0.043 0.000 1.314 826 F CB 0.370 39.406 39.000 0.060 0.000 1.679 826 F HN 0.512 nan 8.300 nan 0.000 0.622 827 T N -3.321 111.312 114.554 0.132 0.000 2.849 827 T HA -0.275 4.076 4.350 0.003 0.000 0.270 827 T C 1.697 176.543 174.700 0.244 0.000 1.066 827 T CA 1.700 63.952 62.100 0.253 0.000 1.130 827 T CB -0.777 68.227 68.868 0.226 0.000 0.864 827 T HN 0.495 nan 8.240 nan 0.000 0.481 828 N N -0.600 118.256 118.700 0.260 0.000 2.370 828 N HA 0.257 4.998 4.740 0.003 0.000 0.198 828 N C -0.147 175.445 175.510 0.137 0.000 1.156 828 N CA -0.243 52.910 53.050 0.172 0.000 0.839 828 N CB -0.618 37.939 38.487 0.118 0.000 0.989 828 N HN 0.684 nan 8.380 nan 0.000 0.468 829 W N 1.781 123.158 121.300 0.128 0.000 2.329 829 W HA 0.434 5.096 4.660 0.002 0.000 0.312 829 W C -0.090 176.565 176.519 0.227 0.000 1.054 829 W CA -0.778 56.623 57.345 0.093 0.000 1.245 829 W CB 0.878 30.335 29.460 -0.005 0.000 1.255 829 W HN 0.380 nan 8.180 nan 0.000 0.436 830 N N 1.204 120.082 118.700 0.296 0.000 2.604 830 N HA 0.315 5.056 4.740 0.003 0.000 0.297 830 N C 0.922 176.622 175.510 0.318 0.000 1.266 830 N CA -0.701 52.552 53.050 0.338 0.000 0.961 830 N CB 0.675 39.256 38.487 0.156 0.000 1.166 830 N HN 0.336 nan 8.380 nan 0.000 0.601 831 K N -0.482 120.093 120.400 0.292 0.000 2.103 831 K HA -0.140 4.182 4.320 0.003 0.000 0.207 831 K C 1.900 178.502 176.600 0.003 0.000 1.048 831 K CA 1.129 57.463 56.287 0.080 0.000 0.930 831 K CB -0.029 32.571 32.500 0.166 0.000 0.716 831 K HN 0.549 nan 8.250 nan 0.000 0.444 832 R N 0.565 121.081 120.500 0.027 0.000 2.075 832 R HA -0.136 4.205 4.340 0.003 0.000 0.232 832 R C 1.491 177.772 176.300 -0.032 0.000 1.126 832 R CA 1.933 58.029 56.100 -0.007 0.000 0.963 832 R CB -0.137 30.155 30.300 -0.013 0.000 0.858 832 R HN 0.243 nan 8.270 nan 0.000 0.435 833 D N 0.177 120.544 120.400 -0.054 0.000 2.104 833 D HA -0.220 4.421 4.640 0.003 0.000 0.194 833 D C 1.651 177.996 176.300 0.074 0.000 0.994 833 D CA 1.259 55.181 54.000 -0.129 0.000 0.830 833 D CB -0.410 40.150 40.800 -0.400 0.000 0.959 833 D HN 0.197 nan 8.370 nan 0.000 0.452 834 F N 2.306 122.203 119.950 -0.088 0.000 2.095 834 F HA -0.199 4.330 4.527 0.002 0.000 0.298 834 F C 1.935 177.688 175.800 -0.079 0.000 1.104 834 F CA 1.314 59.200 58.000 -0.190 0.000 1.232 834 F CB -0.355 38.120 39.000 -0.876 0.000 0.987 834 F HN -0.163 nan 8.300 nan 0.000 0.475 835 N N 0.348 118.942 118.700 -0.176 0.000 2.166 835 N HA -0.174 4.568 4.740 0.003 0.000 0.186 835 N C 1.810 177.216 175.510 -0.174 0.000 1.019 835 N CA 1.486 54.411 53.050 -0.209 0.000 0.856 835 N CB -0.522 37.926 38.487 -0.065 0.000 0.993 835 N HN 0.528 nan 8.380 nan 0.000 0.426 836 Q N -0.839 118.908 119.800 -0.088 0.000 2.123 836 Q HA -0.054 4.287 4.340 0.003 0.000 0.199 836 Q C 1.671 177.655 176.000 -0.026 0.000 0.966 836 Q CA 0.727 56.502 55.803 -0.046 0.000 0.845 836 Q CB -0.179 28.545 28.738 -0.023 0.000 0.907 836 Q HN 0.345 nan 8.270 nan 0.000 0.439 837 F N 1.513 121.367 119.950 -0.159 0.000 2.095 837 F HA -0.258 4.270 4.527 0.002 0.000 0.298 837 F C 1.839 177.481 175.800 -0.264 0.000 1.104 837 F CA 1.128 59.042 58.000 -0.144 0.000 1.232 837 F CB -0.130 38.806 39.000 -0.106 0.000 0.987 837 F HN -0.026 nan 8.300 nan 0.000 0.475 838 I N 0.774 121.051 120.570 -0.488 0.000 2.179 838 I HA -0.287 3.885 4.170 0.003 0.000 0.242 838 I C 2.326 178.254 176.117 -0.316 0.000 1.088 838 I CA 1.546 62.526 61.300 -0.533 0.000 1.357 838 I CB -1.452 36.231 38.000 -0.528 0.000 1.051 838 I HN 0.217 nan 8.210 nan 0.000 0.409 839 K N 0.582 120.853 120.400 -0.214 0.000 2.147 839 K HA -0.102 4.219 4.320 0.003 0.000 0.205 839 K C 2.160 178.708 176.600 -0.087 0.000 1.049 839 K CA 1.410 57.623 56.287 -0.124 0.000 0.936 839 K CB -0.125 32.326 32.500 -0.083 0.000 0.722 839 K HN 0.307 nan 8.250 nan 0.000 0.446 840 A N 1.613 124.387 122.820 -0.077 0.000 1.930 840 A HA -0.138 4.183 4.320 0.003 0.000 0.217 840 A C 1.796 179.412 177.584 0.054 0.000 1.175 840 A CA 1.239 53.316 52.037 0.068 0.000 0.627 840 A CB -0.361 18.681 19.000 0.069 0.000 0.815 840 A HN 0.261 nan 8.150 nan 0.000 0.443 841 N N -0.469 118.134 118.700 -0.162 0.000 2.142 841 N HA -0.154 4.588 4.740 0.003 0.000 0.186 841 N C 1.986 177.481 175.510 -0.025 0.000 1.023 841 N CA 1.707 54.686 53.050 -0.118 0.000 0.852 841 N CB -0.171 38.152 38.487 -0.274 0.000 0.998 841 N HN 0.702 nan 8.380 nan 0.000 0.424 842 E N 2.073 122.235 120.200 -0.062 0.000 2.110 842 E HA -0.198 4.154 4.350 0.003 0.000 0.193 842 E C 1.842 178.394 176.600 -0.079 0.000 0.988 842 E CA 1.442 57.813 56.400 -0.048 0.000 0.804 842 E CB -0.509 29.154 29.700 -0.061 0.000 0.745 842 E HN 0.418 nan 8.360 nan 0.000 0.458 843 K N -1.759 118.573 120.400 -0.113 0.000 2.031 843 K HA -0.063 4.258 4.320 0.003 0.000 0.205 843 K C 1.762 178.131 176.600 -0.385 0.000 1.049 843 K CA 1.428 57.542 56.287 -0.288 0.000 0.939 843 K CB -0.179 32.095 32.500 -0.376 0.000 0.717 843 K HN 0.559 nan 8.250 nan 0.000 0.438 844 W N 0.219 121.491 121.300 -0.048 0.000 2.993 844 W HA 0.339 5.001 4.660 0.003 0.000 0.290 844 W C 0.152 176.650 176.519 -0.035 0.000 1.203 844 W CA 0.349 57.672 57.345 -0.036 0.000 1.582 844 W CB 0.763 30.205 29.460 -0.031 0.000 1.033 844 W HN 0.281 nan 8.180 nan 0.000 0.594 845 G N 1.465 110.355 108.800 0.149 0.000 2.788 845 G HA2 -0.237 3.725 3.960 0.003 0.000 0.686 845 G HA3 -0.237 3.725 3.960 0.003 0.000 0.686 845 G C 0.625 175.571 174.900 0.076 0.000 1.147 845 G CA -0.424 44.722 45.100 0.078 0.000 0.755 845 G HN 0.330 nan 8.290 nan 0.000 0.634 846 R N 0.313 120.833 120.500 0.034 0.000 2.261 846 R HA -0.158 4.183 4.340 0.003 0.000 0.236 846 R C 1.634 177.952 176.300 0.030 0.000 1.141 846 R CA 2.275 58.410 56.100 0.057 0.000 1.001 846 R CB -0.342 29.837 30.300 -0.202 0.000 0.866 846 R HN 0.687 nan 8.270 nan 0.000 0.468 847 D N 0.372 120.771 120.400 -0.003 0.000 2.183 847 D HA -0.159 4.483 4.640 0.003 0.000 0.205 847 D C 0.381 176.702 176.300 0.034 0.000 0.962 847 D CA 0.363 54.365 54.000 0.003 0.000 0.849 847 D CB -0.608 40.183 40.800 -0.014 0.000 0.978 847 D HN 0.089 nan 8.370 nan 0.000 0.488 848 D N 1.014 121.444 120.400 0.050 0.000 2.736 848 D HA -0.010 4.631 4.640 0.003 0.000 0.228 848 D C 1.512 177.795 176.300 -0.028 0.000 1.077 848 D CA -0.203 53.803 54.000 0.010 0.000 1.096 848 D CB -0.149 40.681 40.800 0.050 0.000 1.138 848 D HN 0.085 nan 8.370 nan 0.000 0.461 849 I N 0.753 121.331 120.570 0.014 0.000 2.264 849 I HA -0.240 3.931 4.170 0.003 0.000 0.248 849 I C 2.169 178.274 176.117 -0.021 0.000 1.111 849 I CA 0.984 62.310 61.300 0.043 0.000 1.382 849 I CB -0.676 37.372 38.000 0.080 0.000 1.060 849 I HN 0.450 nan 8.210 nan 0.000 0.418 850 E N 1.298 121.451 120.200 -0.078 0.000 2.038 850 E HA -0.257 4.095 4.350 0.003 0.000 0.195 850 E C 1.887 178.351 176.600 -0.227 0.000 1.000 850 E CA 1.876 58.202 56.400 -0.123 0.000 0.803 850 E CB -0.075 29.545 29.700 -0.134 0.000 0.750 850 E HN 0.566 nan 8.360 nan 0.000 0.448 851 N N -0.262 118.187 118.700 -0.419 0.000 2.331 851 N HA -0.049 4.692 4.740 0.003 0.000 0.180 851 N C 1.861 177.098 175.510 -0.455 0.000 1.019 851 N CA 0.650 53.256 53.050 -0.740 0.000 0.881 851 N CB 0.076 37.458 38.487 -1.843 0.000 0.972 851 N HN 0.179 nan 8.380 nan 0.000 0.435 852 I N 0.769 121.205 120.570 -0.224 0.000 2.202 852 I HA -0.205 3.966 4.170 0.003 0.000 0.242 852 I C 2.391 178.527 176.117 0.031 0.000 1.091 852 I CA 0.713 61.997 61.300 -0.027 0.000 1.368 852 I CB -0.231 37.806 38.000 0.063 0.000 1.058 852 I HN 0.141 nan 8.210 nan 0.000 0.410 853 A N 0.640 123.477 122.820 0.028 0.000 1.902 853 A HA -0.215 4.106 4.320 0.003 0.000 0.217 853 A C 2.367 179.944 177.584 -0.012 0.000 1.181 853 A CA 1.495 53.557 52.037 0.041 0.000 0.623 853 A CB -0.602 18.421 19.000 0.038 0.000 0.818 853 A HN 0.297 nan 8.150 nan 0.000 0.443 854 R N -0.375 120.088 120.500 -0.060 0.000 2.127 854 R HA -0.112 4.229 4.340 0.003 0.000 0.238 854 R C 1.393 177.676 176.300 -0.030 0.000 1.134 854 R CA 1.536 57.598 56.100 -0.063 0.000 0.975 854 R CB -0.143 30.088 30.300 -0.114 0.000 0.865 854 R HN 0.650 nan 8.270 nan 0.000 0.447 855 E N -0.171 120.022 120.200 -0.010 0.000 2.474 855 E HA 0.048 4.400 4.350 0.003 0.000 0.195 855 E C -0.511 176.099 176.600 0.016 0.000 1.039 855 E CA 0.025 56.442 56.400 0.028 0.000 0.881 855 E CB 0.954 30.712 29.700 0.096 0.000 0.970 855 E HN -0.012 nan 8.360 nan 0.000 0.486 856 V N 2.588 122.506 119.914 0.006 0.000 2.270 856 V HA 0.033 4.155 4.120 0.003 0.000 0.263 856 V C 0.972 177.018 176.094 -0.080 0.000 1.066 856 V CA -0.010 62.272 62.300 -0.029 0.000 0.857 856 V CB 0.699 32.521 31.823 -0.001 0.000 1.099 856 V HN 0.167 nan 8.190 nan 0.000 0.476 857 E N 3.768 123.922 120.200 -0.076 0.000 2.086 857 E HA -0.208 4.144 4.350 0.003 0.000 0.200 857 E C 1.963 178.496 176.600 -0.111 0.000 1.012 857 E CA 1.492 57.846 56.400 -0.077 0.000 0.812 857 E CB 0.032 29.695 29.700 -0.061 0.000 0.743 857 E HN 0.797 nan 8.360 nan 0.000 0.453 858 G N 0.441 109.139 108.800 -0.170 0.000 3.327 858 G HA2 -0.003 3.958 3.960 0.003 0.000 0.240 858 G HA3 -0.003 3.958 3.960 0.003 0.000 0.240 858 G C 0.084 174.821 174.900 -0.271 0.000 1.222 858 G CA -0.158 44.820 45.100 -0.204 0.000 0.871 858 G HN -0.119 nan 8.290 nan 0.000 0.525 859 K N 0.535 120.794 120.400 -0.235 0.000 2.498 859 K HA 0.361 4.683 4.320 0.003 0.000 0.254 859 K C -0.241 176.313 176.600 -0.076 0.000 0.933 859 K CA -0.498 55.660 56.287 -0.215 0.000 0.806 859 K CB 1.659 33.929 32.500 -0.382 0.000 1.301 859 K HN 0.152 nan 8.250 nan 0.000 0.432 860 T N -1.718 112.823 114.554 -0.021 0.000 2.874 860 T HA 0.311 4.663 4.350 0.003 0.000 0.281 860 T C -1.838 172.900 174.700 0.063 0.000 0.994 860 T CA -1.629 60.481 62.100 0.017 0.000 1.015 860 T CB 1.278 70.162 68.868 0.025 0.000 1.028 860 T HN 0.094 nan 8.240 nan 0.000 0.523 861 P HA -0.027 nan 4.420 nan 0.000 0.216 861 P C 1.867 179.233 177.300 0.110 0.000 1.150 861 P CA 2.014 65.160 63.100 0.077 0.000 0.843 861 P CB -0.259 31.468 31.700 0.044 0.000 0.787 862 E N 0.675 120.934 120.200 0.098 0.000 2.051 862 E HA -0.276 4.076 4.350 0.003 0.000 0.192 862 E C 1.884 178.590 176.600 0.177 0.000 0.991 862 E CA 1.713 58.183 56.400 0.117 0.000 0.799 862 E CB -1.630 nan 29.700 nan 0.000 0.748 862 E HN 0.460 nan 8.360 nan 0.000 0.449 863 E N -0.035 120.282 120.200 0.196 0.000 2.118 863 E HA -0.110 4.242 4.350 0.003 0.000 0.195 863 E C 2.331 179.190 176.600 0.432 0.000 0.992 863 E CA 1.282 57.872 56.400 0.317 0.000 0.804 863 E CB -0.133 29.713 29.700 0.243 0.000 0.741 863 E HN 0.395 nan 8.360 nan 0.000 0.458 864 V N 1.473 121.596 119.914 0.349 0.000 2.358 864 V HA -0.228 3.893 4.120 0.003 0.000 0.246 864 V C 2.233 178.506 176.094 0.299 0.000 1.047 864 V CA 1.371 63.905 62.300 0.390 0.000 1.035 864 V CB -0.357 31.664 31.823 0.329 0.000 0.658 864 V HN 0.259 nan 8.190 nan 0.000 0.452 865 I N 0.089 120.798 120.570 0.232 0.000 2.226 865 I HA -0.267 3.904 4.170 0.003 0.000 0.245 865 I C 2.605 178.828 176.117 0.177 0.000 1.100 865 I CA 1.995 63.409 61.300 0.190 0.000 1.374 865 I CB -0.351 37.735 38.000 0.143 0.000 1.057 865 I HN 0.438 nan 8.210 nan 0.000 0.413 866 E N 0.593 120.920 120.200 0.212 0.000 2.047 866 E HA -0.289 4.063 4.350 0.003 0.000 0.191 866 E C 2.311 179.022 176.600 0.186 0.000 0.987 866 E CA 1.393 57.936 56.400 0.239 0.000 0.799 866 E CB -0.200 29.698 29.700 0.331 0.000 0.752 866 E HN 0.477 nan 8.360 nan 0.000 0.449 867 Y N 0.867 121.113 120.300 -0.091 0.000 2.200 867 Y HA -0.173 4.379 4.550 0.002 0.000 0.290 867 Y C 2.648 178.233 175.900 -0.526 0.000 1.137 867 Y CA 1.825 59.459 58.100 -0.777 0.000 1.163 867 Y CB -0.575 37.067 38.460 -1.364 0.000 0.988 867 Y HN 0.031 nan 8.280 nan 0.000 0.518 868 S N -0.133 115.445 115.700 -0.203 0.000 2.370 868 S HA -0.247 4.224 4.470 0.003 0.000 0.226 868 S C 2.288 176.952 174.600 0.107 0.000 1.033 868 S CA 1.344 59.585 58.200 0.068 0.000 1.011 868 S CB -0.848 62.601 63.200 0.416 0.000 0.852 868 S HN 0.640 nan 8.310 nan 0.000 0.457 869 A N 0.467 123.324 122.820 0.063 0.000 1.940 869 A HA -0.053 4.268 4.320 0.003 0.000 0.219 869 A C 2.290 179.829 177.584 -0.075 0.000 1.176 869 A CA 1.939 54.011 52.037 0.059 0.000 0.631 869 A CB -0.849 18.184 19.000 0.056 0.000 0.814 869 A HN 0.467 nan 8.150 nan 0.000 0.446 870 V N -1.617 118.147 119.914 -0.251 0.000 2.488 870 V HA -0.137 3.985 4.120 0.003 0.000 0.246 870 V C 2.202 177.823 176.094 -0.789 0.000 1.046 870 V CA 1.620 63.648 62.300 -0.454 0.000 1.053 870 V CB -0.904 30.670 31.823 -0.415 0.000 0.679 870 V HN 0.622 nan 8.190 nan 0.000 0.458 871 F N 0.225 119.567 119.950 -1.012 0.000 2.095 871 F HA -0.220 4.308 4.527 0.002 0.000 0.298 871 F C 1.900 177.325 175.800 -0.625 0.000 1.104 871 F CA 1.767 59.194 58.000 -0.955 0.000 1.232 871 F CB -0.330 38.131 39.000 -0.899 0.000 0.987 871 F HN 0.186 nan 8.300 nan 0.000 0.475 872 W N 0.454 121.647 121.300 -0.178 0.000 2.800 872 W HA -0.007 4.654 4.660 0.002 0.000 0.249 872 W C 2.381 178.759 176.519 -0.235 0.000 1.294 872 W CA 0.624 57.868 57.345 -0.167 0.000 1.402 872 W CB -0.166 29.314 29.460 0.034 0.000 1.126 872 W HN 0.103 nan 8.180 nan 0.000 0.652 873 E N 1.310 121.421 120.200 -0.148 0.000 2.190 873 E HA -0.058 4.294 4.350 0.003 0.000 0.191 873 E C 1.220 177.679 176.600 -0.235 0.000 0.978 873 E CA 0.835 57.142 56.400 -0.155 0.000 0.839 873 E CB 0.240 29.843 29.700 -0.161 0.000 0.787 873 E HN 0.356 nan 8.360 nan 0.000 0.473 874 R N 0.097 120.340 120.500 -0.428 0.000 2.642 874 R HA 0.209 4.551 4.340 0.003 0.000 0.435 874 R C 1.781 177.919 176.300 -0.271 0.000 1.046 874 R CA 0.389 56.292 56.100 -0.329 0.000 1.103 874 R CB -0.940 29.185 30.300 -0.291 0.000 1.425 874 R HN 0.090 nan 8.270 nan 0.000 0.586 875 C N 0.126 119.158 119.300 -0.447 0.000 2.443 875 C HA -0.034 4.427 4.460 0.003 0.000 0.290 875 C C 2.084 176.987 174.990 -0.145 0.000 1.476 875 C CA 0.335 59.099 59.018 -0.424 0.000 1.772 875 C CB -1.104 25.985 27.740 -1.086 0.000 1.714 875 C HN 0.582 nan 8.230 nan 0.000 0.562 876 N N 2.129 120.770 118.700 -0.100 0.000 2.396 876 N HA -0.160 4.581 4.740 0.003 0.000 0.180 876 N C 1.313 176.818 175.510 -0.008 0.000 1.028 876 N CA 1.488 54.516 53.050 -0.036 0.000 0.893 876 N CB -0.684 37.785 38.487 -0.031 0.000 0.967 876 N HN 0.716 nan 8.380 nan 0.000 0.440 877 E N 0.510 120.718 120.200 0.014 0.000 2.268 877 E HA 0.065 4.417 4.350 0.003 0.000 0.195 877 E C 0.515 177.117 176.600 0.003 0.000 0.995 877 E CA 0.114 56.527 56.400 0.021 0.000 0.836 877 E CB 0.103 29.850 29.700 0.078 0.000 0.763 877 E HN 0.383 nan 8.360 nan 0.000 0.491 878 L N 1.040 122.282 121.223 0.032 0.000 2.474 878 L HA 0.120 4.462 4.340 0.003 0.000 0.259 878 L C 0.742 177.621 176.870 0.015 0.000 1.232 878 L CA -0.031 54.817 54.840 0.013 0.000 0.821 878 L CB -0.072 42.036 42.059 0.082 0.000 1.108 878 L HN 0.128 nan 8.230 nan 0.000 0.495 879 Q N -0.445 119.366 119.800 0.018 0.000 2.316 879 Q HA 0.474 4.815 4.340 0.003 0.000 0.264 879 Q C 0.323 176.361 176.000 0.064 0.000 0.987 879 Q CA 0.125 55.943 55.803 0.026 0.000 0.852 879 Q CB 0.978 29.719 28.738 0.005 0.000 1.287 879 Q HN 0.887 nan 8.270 nan 0.000 0.448 880 D N 0.249 120.686 120.400 0.062 0.000 3.070 880 D HA -0.179 4.463 4.640 0.003 0.000 0.210 880 D C 0.906 177.268 176.300 0.103 0.000 1.103 880 D CA 1.685 55.731 54.000 0.078 0.000 0.980 880 D CB -2.526 38.326 40.800 0.087 0.000 1.100 880 D HN 1.452 nan 8.370 nan 0.000 0.423 881 I N -2.322 118.310 120.570 0.103 0.000 2.252 881 I HA 0.309 4.480 4.170 0.003 0.000 0.245 881 I C 2.870 179.048 176.117 0.102 0.000 1.102 881 I CA 2.289 63.663 61.300 0.123 0.000 1.385 881 I CB -1.419 36.637 38.000 0.093 0.000 1.064 881 I HN 0.628 nan 8.210 nan 0.000 0.414 882 E N 1.726 121.970 120.200 0.074 0.000 2.147 882 E HA -0.259 4.092 4.350 0.003 0.000 0.199 882 E C 2.365 179.007 176.600 0.070 0.000 1.005 882 E CA 2.788 59.227 56.400 0.065 0.000 0.810 882 E CB -1.214 28.515 29.700 0.048 0.000 0.736 882 E HN 0.742 nan 8.360 nan 0.000 0.460 883 K N -0.698 119.745 120.400 0.072 0.000 2.137 883 K HA 0.238 4.560 4.320 0.003 0.000 0.202 883 K C 2.729 179.377 176.600 0.080 0.000 1.052 883 K CA 1.779 58.106 56.287 0.067 0.000 0.961 883 K CB -1.474 31.062 32.500 0.059 0.000 0.741 883 K HN 0.668 nan 8.250 nan 0.000 0.452 884 T N -0.324 114.294 114.554 0.106 0.000 2.904 884 T HA 0.215 4.566 4.350 0.003 0.000 0.267 884 T C 2.489 177.272 174.700 0.139 0.000 1.059 884 T CA 3.246 65.421 62.100 0.124 0.000 1.137 884 T CB -0.563 68.414 68.868 0.183 0.000 0.879 884 T HN 0.501 nan 8.240 nan 0.000 0.467 885 M N 1.094 120.786 119.600 0.153 0.000 2.254 885 M HA 0.638 5.119 4.480 0.003 0.000 0.265 885 M C 2.767 179.151 176.300 0.140 0.000 1.066 885 M CA 1.997 57.408 55.300 0.184 0.000 1.123 885 M CB -1.577 31.128 32.600 0.175 0.000 1.388 885 M HN 0.679 nan 8.290 nan 0.000 0.425 886 A N -0.020 122.858 122.820 0.098 0.000 1.970 886 A HA 0.206 4.528 4.320 0.003 0.000 0.216 886 A C 2.243 179.861 177.584 0.058 0.000 1.170 886 A CA 2.085 54.163 52.037 0.070 0.000 0.645 886 A CB -1.084 17.948 19.000 0.053 0.000 0.816 886 A HN 0.951 nan 8.150 nan 0.000 0.447 887 Q N -0.668 119.167 119.800 0.059 0.000 2.079 887 Q HA 0.030 4.372 4.340 0.003 0.000 0.200 887 Q C 2.369 178.390 176.000 0.034 0.000 0.974 887 Q CA 2.605 58.431 55.803 0.038 0.000 0.840 887 Q CB -1.680 nan 28.738 nan 0.000 0.898 887 Q HN 1.324 nan 8.270 nan 0.000 0.430 888 I N 0.614 121.221 120.570 0.061 0.000 2.353 888 I HA 0.160 4.331 4.170 0.003 0.000 0.248 888 I C 2.497 178.651 176.117 0.062 0.000 1.119 888 I CA 2.347 63.686 61.300 0.064 0.000 1.417 888 I CB -1.749 36.329 38.000 0.131 0.000 1.078 888 I HN 0.739 nan 8.210 nan 0.000 0.421 889 E N 0.888 121.134 120.200 0.077 0.000 2.204 889 E HA -0.168 4.184 4.350 0.003 0.000 0.195 889 E C 2.459 179.073 176.600 0.023 0.000 0.990 889 E CA 2.143 58.575 56.400 0.052 0.000 0.821 889 E CB -1.151 28.584 29.700 0.060 0.000 0.750 889 E HN 0.952 nan 8.360 nan 0.000 0.477 890 R N 0.154 120.666 120.500 0.019 0.000 2.090 890 R HA 0.256 4.597 4.340 0.003 0.000 0.228 890 R C 2.849 179.142 176.300 -0.011 0.000 1.110 890 R CA 1.610 57.713 56.100 0.004 0.000 0.973 890 R CB -1.363 28.939 30.300 0.004 0.000 0.869 890 R HN 0.556 nan 8.270 nan 0.000 0.440 891 G N -0.159 108.631 108.800 -0.015 0.000 2.396 891 G HA2 0.043 4.004 3.960 0.003 0.000 0.214 891 G HA3 0.043 4.004 3.960 0.003 0.000 0.214 891 G C 1.838 176.714 174.900 -0.040 0.000 1.166 891 G CA 1.219 46.296 45.100 -0.038 0.000 0.793 891 G HN 0.675 nan 8.290 nan 0.000 0.533 892 E N 0.920 121.109 120.200 -0.020 0.000 2.110 892 E HA 0.192 4.544 4.350 0.003 0.000 0.193 892 E C 2.520 179.108 176.600 -0.020 0.000 0.988 892 E CA 1.691 58.081 56.400 -0.016 0.000 0.804 892 E CB -0.647 29.054 29.700 0.000 0.000 0.745 892 E HN 0.596 nan 8.360 nan 0.000 0.458 893 A N 0.031 122.841 122.820 -0.016 0.000 2.072 893 A HA 0.321 4.642 4.320 0.003 0.000 0.216 893 A C 2.601 180.172 177.584 -0.021 0.000 1.156 893 A CA 1.748 53.775 52.037 -0.016 0.000 0.701 893 A CB -0.385 nan 19.000 nan 0.000 0.816 893 A HN 0.605 nan 8.150 nan 0.000 0.458 894 R N -0.184 120.299 120.500 -0.027 0.000 2.189 894 R HA 0.407 4.748 4.340 0.003 0.000 0.218 894 R C 1.397 177.671 176.300 -0.043 0.000 1.074 894 R CA 1.125 57.205 56.100 -0.033 0.000 0.991 894 R CB -2.121 nan 30.300 nan 0.000 0.883 894 R HN 0.924 nan 8.270 nan 0.000 0.457 895 I N 0.000 120.541 120.570 -0.049 0.000 2.984 895 I HA 0.000 4.172 4.170 0.003 0.000 0.288 895 I CA 0.000 61.266 61.300 -0.057 0.000 1.566 895 I CB 0.000 37.966 38.000 -0.057 0.000 1.214 895 I HN 0.000 nan 8.210 nan 0.000 0.494