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 1nj9_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGPE LVKPGASVKV ScKASGYSFT DYNMYWVKQN HGESLEWIAY DATA SEQUENCE IPSNGDTFYN QKFQGKATVT LDKSSSTAFM HLTSEDSAVY YcARGGGLFX DATA SEQUENCE AFWGQGTLVT VSAKTTPPSV YPLAPGSAAQ TNSMVTLGcL VKGYFPEPVT DATA SEQUENCE VTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVPSSPRPSE TVTcNVAHPA DATA SEQUENCE SSTKVDKKIV PR 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.531 176.600 -0.114 0.000 1.382 1 E CA 0.000 56.352 56.400 -0.080 0.000 0.976 1 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 2 V N 3.623 123.436 119.914 -0.169 0.000 2.583 2 V HA -0.092 4.032 4.120 0.006 0.000 0.302 2 V C 0.185 176.132 176.094 -0.246 0.000 1.033 2 V CA 1.462 63.668 62.300 -0.157 0.000 1.194 2 V CB 0.146 31.746 31.823 -0.372 0.000 0.879 2 V HN 0.165 nan 8.190 nan 0.000 0.482 3 Q N 3.008 122.779 119.800 -0.047 0.000 2.315 3 Q HA 0.664 5.008 4.340 0.006 0.000 0.273 3 Q C -0.736 175.297 176.000 0.054 0.000 1.053 3 Q CA -0.646 55.137 55.803 -0.033 0.000 0.817 3 Q CB 2.220 30.931 28.738 -0.044 0.000 1.326 3 Q HN 0.699 nan 8.270 nan 0.000 0.423 4 L N 2.142 123.409 121.223 0.072 0.000 2.426 4 L HA 0.487 4.831 4.340 0.006 0.000 0.255 4 L C -0.403 176.512 176.870 0.076 0.000 1.080 4 L CA -0.670 54.227 54.840 0.095 0.000 0.960 4 L CB 0.355 nan 42.059 nan 0.000 1.326 4 L HN 0.604 nan 8.230 nan 0.000 0.441 5 Q N 1.432 121.259 119.800 0.044 0.000 2.441 5 Q HA 0.519 4.862 4.340 0.006 0.000 0.234 5 Q C -0.132 175.899 176.000 0.052 0.000 1.078 5 Q CA 0.092 55.920 55.803 0.042 0.000 0.907 5 Q CB 0.735 29.482 28.738 0.015 0.000 1.269 5 Q HN 0.861 nan 8.270 nan 0.000 0.502 6 Q N 1.044 120.896 119.800 0.086 0.000 2.306 6 Q HA 0.313 4.657 4.340 0.006 0.000 0.241 6 Q C -0.148 175.921 176.000 0.114 0.000 0.948 6 Q CA -0.424 55.452 55.803 0.122 0.000 0.886 6 Q CB 1.040 29.877 28.738 0.164 0.000 1.227 6 Q HN 0.740 nan 8.270 nan 0.000 0.457 7 S N 0.482 116.265 115.700 0.138 0.000 2.592 7 S HA 0.404 4.877 4.470 0.006 0.000 0.271 7 S C 0.626 175.287 174.600 0.103 0.000 1.326 7 S CA -0.568 57.701 58.200 0.115 0.000 1.024 7 S CB 0.937 64.217 63.200 0.133 0.000 0.921 7 S HN 0.755 nan 8.310 nan 0.000 0.527 8 G N 1.727 110.573 108.800 0.077 0.000 0.000 8 G HA2 0.325 4.289 3.960 0.006 0.000 0.000 8 G HA3 0.325 4.289 3.960 0.006 0.000 0.000 8 G C -2.592 172.347 174.900 0.066 0.000 0.000 8 G CA -0.904 44.234 45.100 0.063 0.000 0.000 8 G HN 0.653 nan 8.290 nan 0.000 0.000 9 P HA 0.250 nan 4.420 nan 0.000 0.272 9 P C -0.442 176.890 177.300 0.053 0.000 1.230 9 P CA -0.085 63.049 63.100 0.056 0.000 0.788 9 P CB 0.854 32.577 31.700 0.039 0.000 0.949 10 E N 0.788 121.027 120.200 0.065 0.000 2.299 10 E HA 0.666 5.019 4.350 0.006 0.000 0.265 10 E C -1.013 175.629 176.600 0.071 0.000 0.911 10 E CA -0.777 55.657 56.400 0.058 0.000 0.789 10 E CB 2.275 32.007 29.700 0.053 0.000 1.246 10 E HN 0.284 nan 8.360 nan 0.000 0.427 11 L N 0.941 122.205 121.223 0.069 0.000 2.661 11 L HA 0.594 4.937 4.340 0.006 0.000 0.263 11 L C -1.500 175.425 176.870 0.092 0.000 0.956 11 L CA -0.233 54.665 54.840 0.097 0.000 0.918 11 L CB 1.219 43.331 42.059 0.089 0.000 1.280 11 L HN 0.593 nan 8.230 nan 0.000 0.416 12 V N 2.461 122.433 119.914 0.096 0.000 3.181 12 V HA 0.767 4.891 4.120 0.006 0.000 0.308 12 V C -0.812 175.327 176.094 0.075 0.000 1.214 12 V CA -1.111 61.231 62.300 0.071 0.000 1.053 12 V CB 2.340 34.185 31.823 0.036 0.000 1.069 12 V HN 0.515 nan 8.190 nan 0.000 0.441 13 K N 2.134 122.564 120.400 0.050 0.000 2.087 13 K HA 0.640 4.964 4.320 0.006 0.000 0.255 13 K C -2.675 173.940 176.600 0.026 0.000 0.988 13 K CA -1.802 54.507 56.287 0.036 0.000 0.915 13 K CB 0.786 33.300 32.500 0.023 0.000 1.043 13 K HN 0.620 nan 8.250 nan 0.000 0.457 14 P HA 0.026 nan 4.420 nan 0.000 0.266 14 P C 0.454 177.759 177.300 0.008 0.000 1.195 14 P CA 0.720 63.830 63.100 0.016 0.000 0.768 14 P CB 0.612 32.319 31.700 0.011 0.000 0.838 15 G N 0.831 109.635 108.800 0.008 0.000 2.241 15 G HA2 -0.193 3.771 3.960 0.006 0.000 0.244 15 G HA3 -0.193 3.771 3.960 0.006 0.000 0.244 15 G C 0.512 175.410 174.900 -0.004 0.000 0.998 15 G CA 0.067 45.168 45.100 0.002 0.000 0.621 15 G HN 0.851 nan 8.290 nan 0.000 0.519 16 A N -0.261 122.556 122.820 -0.004 0.000 2.327 16 A HA 0.775 5.098 4.320 0.006 0.000 0.255 16 A C 0.665 178.223 177.584 -0.043 0.000 1.099 16 A CA 1.130 53.157 52.037 -0.016 0.000 0.801 16 A CB 0.910 19.905 19.000 -0.008 0.000 1.062 16 A HN 1.512 nan 8.150 nan 0.000 0.496 17 S N -1.314 114.343 115.700 -0.072 0.000 2.521 17 S HA 0.645 5.119 4.470 0.006 0.000 0.295 17 S C -0.683 173.801 174.600 -0.192 0.000 1.098 17 S CA -0.023 58.084 58.200 -0.155 0.000 0.999 17 S CB 1.046 64.157 63.200 -0.149 0.000 1.034 17 S HN 1.788 nan 8.310 nan 0.000 0.483 18 V N 1.935 121.679 119.914 -0.283 0.000 3.040 18 V HA 0.809 4.932 4.120 0.006 0.000 0.312 18 V C -0.979 174.916 176.094 -0.331 0.000 1.115 18 V CA -1.021 61.135 62.300 -0.240 0.000 0.998 18 V CB 1.808 33.531 31.823 -0.166 0.000 1.042 18 V HN 0.897 nan 8.190 nan 0.000 0.433 19 K N 1.797 122.076 120.400 -0.202 0.000 2.507 19 K HA 0.763 5.086 4.320 0.006 0.000 0.252 19 K C -1.729 174.846 176.600 -0.041 0.000 0.943 19 K CA -0.564 55.634 56.287 -0.149 0.000 0.808 19 K CB 2.204 34.644 32.500 -0.100 0.000 1.142 19 K HN 0.744 nan 8.250 nan 0.000 0.426 20 V N 2.881 122.765 119.914 -0.050 0.000 2.532 20 V HA 0.403 4.527 4.120 0.006 0.000 0.295 20 V C -0.151 176.148 176.094 0.342 0.000 1.041 20 V CA -0.630 61.722 62.300 0.087 0.000 0.926 20 V CB 1.555 33.364 31.823 -0.022 0.000 0.992 20 V HN 0.909 nan 8.190 nan 0.000 0.457 21 S N 3.370 119.282 115.700 0.353 0.000 2.549 21 S HA 0.533 5.007 4.470 0.006 0.000 0.297 21 S C -0.671 174.048 174.600 0.198 0.000 1.115 21 S CA -0.594 57.767 58.200 0.268 0.000 1.059 21 S CB 1.513 64.848 63.200 0.225 0.000 1.046 21 S HN 0.978 nan 8.310 nan 0.000 0.506 22 c N 5.367 123.991 118.600 0.040 0.000 2.801 22 c HA 0.530 5.104 4.570 0.006 0.000 0.296 22 c C -0.297 173.755 174.090 -0.062 0.000 1.054 22 c CA -0.679 55.661 56.329 0.018 0.000 1.442 22 c CB -0.698 41.785 42.510 -0.045 0.000 1.860 22 c HN 1.068 nan 8.230 nan 0.000 0.459 23 K N 3.476 123.836 120.400 -0.067 0.000 2.218 23 K HA 0.669 4.993 4.320 0.006 0.000 0.276 23 K C -0.067 176.491 176.600 -0.069 0.000 1.022 23 K CA 0.027 56.244 56.287 -0.118 0.000 0.946 23 K CB 1.112 33.544 32.500 -0.114 0.000 1.000 23 K HN 0.811 nan 8.250 nan 0.000 0.468 24 A N 2.104 124.841 122.820 -0.137 0.000 2.330 24 A HA 0.519 4.843 4.320 0.006 0.000 0.327 24 A C -0.958 176.457 177.584 -0.281 0.000 1.155 24 A CA -0.531 51.444 52.037 -0.103 0.000 0.803 24 A CB 1.204 20.228 19.000 0.039 0.000 1.208 24 A HN 0.707 nan 8.150 nan 0.000 0.477 25 S N 1.036 116.598 115.700 -0.230 0.000 2.537 25 S HA 0.662 5.136 4.470 0.006 0.000 0.270 25 S C 0.279 174.794 174.600 -0.142 0.000 1.142 25 S CA 0.508 58.575 58.200 -0.222 0.000 0.870 25 S CB 1.146 64.266 63.200 -0.133 0.000 1.112 25 S HN 2.684 nan 8.310 nan 0.000 0.466 26 G N 1.118 109.844 108.800 -0.123 0.000 2.159 26 G HA2 -0.064 3.899 3.960 0.006 0.000 0.227 26 G HA3 -0.064 3.899 3.960 0.006 0.000 0.227 26 G C -0.297 174.666 174.900 0.105 0.000 0.986 26 G CA 0.817 45.907 45.100 -0.017 0.000 0.651 26 G HN 2.171 nan 8.290 nan 0.000 0.523 27 Y N -1.836 118.477 120.300 0.022 0.000 2.871 27 Y HA 0.706 5.260 4.550 0.006 0.000 0.331 27 Y C -0.093 175.902 175.900 0.158 0.000 1.378 27 Y CA -0.836 57.309 58.100 0.074 0.000 1.079 27 Y CB 0.246 38.710 38.460 0.007 0.000 1.441 27 Y HN 0.370 nan 8.280 nan 0.000 0.446 28 S N 1.877 117.908 115.700 0.552 0.000 2.448 28 S HA 0.162 4.635 4.470 0.006 0.000 0.279 28 S C 0.136 175.094 174.600 0.596 0.000 1.195 28 S CA -0.611 57.847 58.200 0.430 0.000 1.051 28 S CB 0.500 63.922 63.200 0.370 0.000 0.948 28 S HN 0.620 nan 8.310 nan 0.000 0.493 29 F N 4.048 124.061 119.950 0.105 0.000 2.146 29 F HA -0.104 4.426 4.527 0.006 0.000 0.298 29 F C 2.220 178.153 175.800 0.221 0.000 1.096 29 F CA 1.615 59.688 58.000 0.120 0.000 1.275 29 F CB -0.826 38.150 39.000 -0.040 0.000 1.008 29 F HN 0.577 nan 8.300 nan 0.000 0.480 30 T N -1.513 113.081 114.554 0.067 0.000 3.067 30 T HA -0.043 4.310 4.350 0.006 0.000 0.261 30 T C 1.140 175.800 174.700 -0.066 0.000 1.110 30 T CA 0.860 62.914 62.100 -0.077 0.000 1.113 30 T CB -0.280 68.591 68.868 0.004 0.000 0.917 30 T HN 0.101 nan 8.240 nan 0.000 0.499 31 D N 0.462 120.842 120.400 -0.033 0.000 2.371 31 D HA 0.081 4.725 4.640 0.006 0.000 0.221 31 D C -0.329 175.617 176.300 -0.590 0.000 0.986 31 D CA 0.755 54.572 54.000 -0.304 0.000 0.899 31 D CB -0.022 40.533 40.800 -0.408 0.000 0.902 31 D HN 0.492 nan 8.370 nan 0.000 0.530 32 Y N -0.509 119.778 120.300 -0.020 0.000 2.576 32 Y HA 0.352 4.906 4.550 0.006 0.000 0.346 32 Y C 0.308 176.148 175.900 -0.100 0.000 1.018 32 Y CA -1.379 56.682 58.100 -0.066 0.000 1.050 32 Y CB 1.200 39.606 38.460 -0.089 0.000 1.280 32 Y HN -0.365 nan 8.280 nan 0.000 0.474 33 N N 1.423 120.168 118.700 0.075 0.000 2.509 33 N HA 0.348 5.092 4.740 0.006 0.000 0.287 33 N C -1.114 174.376 175.510 -0.034 0.000 1.121 33 N CA -0.510 52.518 53.050 -0.036 0.000 0.977 33 N CB 1.249 39.622 38.487 -0.190 0.000 1.167 33 N HN 0.525 nan 8.380 nan 0.000 0.476 34 M N 2.586 122.129 119.600 -0.095 0.000 2.149 34 M HA 0.352 4.835 4.480 0.006 0.000 0.342 34 M C -1.701 174.521 176.300 -0.131 0.000 1.068 34 M CA -0.534 54.727 55.300 -0.064 0.000 0.991 34 M CB 0.159 32.738 32.600 -0.034 0.000 1.596 34 M HN 0.354 nan 8.290 nan 0.000 0.439 35 Y N 2.905 123.152 120.300 -0.089 0.000 2.420 35 Y HA 0.563 5.117 4.550 0.006 0.000 0.334 35 Y C -1.178 174.684 175.900 -0.063 0.000 1.094 35 Y CA -0.068 58.101 58.100 0.116 0.000 1.126 35 Y CB 1.413 40.014 38.460 0.235 0.000 1.217 35 Y HN 0.678 nan 8.280 nan 0.000 0.462 36 W N 2.585 124.129 121.300 0.407 0.000 2.475 36 W HA 0.676 5.339 4.660 0.006 0.000 0.320 36 W C -0.992 175.691 176.519 0.274 0.000 1.022 36 W CA -0.682 56.820 57.345 0.261 0.000 1.240 36 W CB 1.649 31.181 29.460 0.120 0.000 1.328 36 W HN 0.247 nan 8.180 nan 0.000 0.439 37 V N 4.056 124.276 119.914 0.510 0.000 3.019 37 V HA 0.640 4.763 4.120 0.006 0.000 0.317 37 V C -0.907 175.425 176.094 0.395 0.000 1.094 37 V CA -1.240 61.310 62.300 0.416 0.000 1.000 37 V CB 2.119 34.170 31.823 0.380 0.000 1.060 37 V HN 0.456 nan 8.190 nan 0.000 0.443 38 K N 3.769 124.317 120.400 0.246 0.000 2.507 38 K HA 0.540 4.863 4.320 0.006 0.000 0.252 38 K C -1.122 175.527 176.600 0.082 0.000 0.943 38 K CA -0.582 55.754 56.287 0.081 0.000 0.808 38 K CB 1.726 34.233 32.500 0.013 0.000 1.142 38 K HN 0.714 nan 8.250 nan 0.000 0.426 39 Q N 4.243 124.056 119.800 0.022 0.000 2.347 39 Q HA 0.198 4.541 4.340 0.006 0.000 0.262 39 Q C -1.174 174.737 176.000 -0.149 0.000 0.980 39 Q CA -0.647 55.179 55.803 0.039 0.000 0.867 39 Q CB 1.150 30.026 28.738 0.231 0.000 1.242 39 Q HN 0.716 nan 8.270 nan 0.000 0.453 40 N N 2.222 120.828 118.700 -0.158 0.000 2.477 40 N HA 0.148 4.892 4.740 0.006 0.000 0.284 40 N C -1.020 174.309 175.510 -0.301 0.000 1.182 40 N CA -0.508 52.322 53.050 -0.367 0.000 0.949 40 N CB 0.771 39.139 38.487 -0.198 0.000 1.204 40 N HN 0.686 nan 8.380 nan 0.000 0.526 41 H N 0.541 119.637 119.070 0.043 0.000 3.342 41 H HA 0.144 4.704 4.556 0.006 0.000 0.237 41 H C 1.451 176.806 175.328 0.044 0.000 1.044 41 H CA 0.975 57.051 56.048 0.047 0.000 1.436 41 H CB -0.474 29.320 29.762 0.052 0.000 1.569 41 H HN 0.908 nan 8.280 nan 0.000 0.507 42 G N 2.848 111.710 108.800 0.104 0.000 2.353 42 G HA2 -0.439 3.524 3.960 0.006 0.000 0.258 42 G HA3 -0.439 3.524 3.960 0.006 0.000 0.258 42 G C 1.074 176.002 174.900 0.048 0.000 1.013 42 G CA 0.532 45.675 45.100 0.072 0.000 0.622 42 G HN 0.666 nan 8.290 nan 0.000 0.535 43 E N 1.287 121.513 120.200 0.042 0.000 2.505 43 E HA 0.341 4.695 4.350 0.006 0.000 0.197 43 E C 1.315 177.934 176.600 0.032 0.000 1.111 43 E CA 0.330 56.751 56.400 0.035 0.000 0.887 43 E CB -0.081 29.640 29.700 0.035 0.000 0.913 43 E HN 0.566 nan 8.360 nan 0.000 0.517 44 S N -0.221 115.494 115.700 0.024 0.000 3.109 44 S HA -0.237 4.237 4.470 0.006 0.000 0.632 44 S C 0.323 174.951 174.600 0.047 0.000 2.927 44 S CA 0.341 58.556 58.200 0.025 0.000 3.233 44 S CB -0.543 62.670 63.200 0.022 0.000 0.325 44 S HN 0.324 nan 8.310 nan 0.000 1.720 45 L N 1.625 122.880 121.223 0.053 0.000 2.439 45 L HA 0.372 4.716 4.340 0.006 0.000 0.269 45 L C 0.391 177.356 176.870 0.159 0.000 1.179 45 L CA 0.762 55.659 54.840 0.096 0.000 0.828 45 L CB 0.050 42.143 42.059 0.057 0.000 1.106 45 L HN 0.625 nan 8.230 nan 0.000 0.467 46 E N 1.857 122.191 120.200 0.225 0.000 2.313 46 E HA 0.106 4.460 4.350 0.006 0.000 0.280 46 E C -1.524 175.303 176.600 0.379 0.000 0.898 46 E CA -0.607 55.995 56.400 0.338 0.000 0.803 46 E CB 1.764 31.718 29.700 0.423 0.000 1.286 46 E HN 0.433 nan 8.360 nan 0.000 0.401 47 W N 5.780 127.225 121.300 0.241 0.000 2.253 47 W HA 0.223 4.887 4.660 0.006 0.000 0.322 47 W C 0.324 176.938 176.519 0.158 0.000 1.342 47 W CA -0.255 57.222 57.345 0.221 0.000 1.218 47 W CB 0.448 30.075 29.460 0.277 0.000 1.205 47 W HN 0.718 nan 8.180 nan 0.000 0.551 48 I N 3.764 124.010 120.570 -0.540 0.000 2.899 48 I HA 0.603 4.777 4.170 0.006 0.000 0.257 48 I C 0.634 176.220 176.117 -0.885 0.000 1.115 48 I CA 1.095 61.823 61.300 -0.953 0.000 1.451 48 I CB 0.035 37.497 38.000 -0.897 0.000 1.251 48 I HN 0.469 nan 8.210 nan 0.000 0.456 49 A N -0.744 121.604 122.820 -0.787 0.000 2.438 49 A HA 0.628 4.951 4.320 0.006 0.000 0.301 49 A C -1.924 175.802 177.584 0.237 0.000 1.101 49 A CA 0.057 51.778 52.037 -0.527 0.000 0.621 49 A CB 0.198 18.914 19.000 -0.473 0.000 1.350 49 A HN 0.780 nan 8.150 nan 0.000 0.496 50 Y N -1.680 118.670 120.300 0.083 0.000 2.604 50 Y HA 0.780 5.333 4.550 0.006 0.000 0.331 50 Y C -0.904 174.985 175.900 -0.018 0.000 1.158 50 Y CA -0.607 57.508 58.100 0.026 0.000 1.056 50 Y CB 0.466 38.710 38.460 -0.360 0.000 1.330 50 Y HN 1.173 nan 8.280 nan 0.000 0.457 51 I N 2.656 123.313 120.570 0.146 0.000 4.317 51 I HA 0.720 4.894 4.170 0.006 0.000 0.222 51 I C -2.180 174.013 176.117 0.126 0.000 1.154 51 I CA -2.294 59.033 61.300 0.045 0.000 1.457 51 I CB 2.631 40.662 38.000 0.051 0.000 1.384 51 I HN 0.582 nan 8.210 nan 0.000 0.453 52 P HA 0.178 nan 4.420 nan 0.000 0.453 52 P C 1.082 178.353 177.300 -0.048 0.000 0.969 52 P CA 0.525 63.559 63.100 -0.109 0.000 1.996 52 P CB 0.558 32.069 31.700 -0.315 0.000 1.140 53 S N 1.595 117.270 115.700 -0.042 0.000 2.441 53 S HA -0.193 4.281 4.470 0.006 0.000 0.242 53 S C 1.133 175.733 174.600 -0.000 0.000 1.018 53 S CA 2.155 60.344 58.200 -0.018 0.000 0.988 53 S CB -1.108 62.081 63.200 -0.019 0.000 0.778 53 S HN 0.494 nan 8.310 nan 0.000 0.498 54 N N -1.966 116.736 118.700 0.003 0.000 1.986 54 N HA 0.358 5.102 4.740 0.006 0.000 0.227 54 N C 0.890 176.393 175.510 -0.012 0.000 1.387 54 N CA 0.145 53.196 53.050 0.002 0.000 0.810 54 N CB 0.146 38.639 38.487 0.010 0.000 1.140 54 N HN 0.223 nan 8.380 nan 0.000 0.504 55 G N 0.350 109.143 108.800 -0.012 0.000 2.189 55 G HA2 -0.367 3.597 3.960 0.006 0.000 0.267 55 G HA3 -0.367 3.597 3.960 0.006 0.000 0.267 55 G C -0.244 174.615 174.900 -0.067 0.000 0.975 55 G CA 0.617 45.706 45.100 -0.018 0.000 0.644 55 G HN 0.597 nan 8.290 nan 0.000 0.537 56 D N 1.385 121.724 120.400 -0.103 0.000 2.423 56 D HA 0.506 5.149 4.640 0.006 0.000 0.238 56 D C 1.003 177.067 176.300 -0.393 0.000 1.142 56 D CA 1.209 55.054 54.000 -0.257 0.000 0.884 56 D CB 0.629 41.261 40.800 -0.280 0.000 1.199 56 D HN 0.488 nan 8.370 nan 0.000 0.438 57 T N -0.328 113.866 114.554 -0.600 0.000 2.907 57 T HA 0.697 5.050 4.350 0.006 0.000 0.292 57 T C -0.648 173.439 174.700 -1.022 0.000 1.043 57 T CA -0.873 60.840 62.100 -0.646 0.000 1.003 57 T CB 0.827 69.441 68.868 -0.424 0.000 1.084 57 T HN 0.202 nan 8.240 nan 0.000 0.483 58 F N 0.755 120.324 119.950 -0.635 0.000 2.539 58 F HA 0.577 5.108 4.527 0.006 0.000 0.318 58 F C -0.943 174.535 175.800 -0.537 0.000 1.135 58 F CA -1.074 56.638 58.000 -0.480 0.000 0.915 58 F CB 1.740 40.379 39.000 -0.602 0.000 1.176 58 F HN 0.581 nan 8.300 nan 0.000 0.440 59 Y N 1.274 121.578 120.300 0.006 0.000 2.409 59 Y HA 0.303 4.857 4.550 0.006 0.000 0.339 59 Y C 0.342 176.147 175.900 -0.158 0.000 1.033 59 Y CA -1.079 56.940 58.100 -0.134 0.000 1.094 59 Y CB 1.260 39.679 38.460 -0.068 0.000 1.210 59 Y HN 0.488 nan 8.280 nan 0.000 0.456 60 N N 2.465 121.049 118.700 -0.193 0.000 2.468 60 N HA -0.073 4.671 4.740 0.006 0.000 0.265 60 N C 0.884 176.491 175.510 0.162 0.000 1.199 60 N CA 0.398 53.430 53.050 -0.031 0.000 0.928 60 N CB 1.129 39.676 38.487 0.100 0.000 1.059 60 N HN 0.903 nan 8.380 nan 0.000 0.467 61 Q N 3.089 122.990 119.800 0.168 0.000 2.308 61 Q HA -0.164 4.179 4.340 0.006 0.000 0.209 61 Q C 1.131 177.163 176.000 0.053 0.000 0.985 61 Q CA 1.475 57.347 55.803 0.115 0.000 0.881 61 Q CB 0.173 28.977 28.738 0.111 0.000 0.917 61 Q HN 0.565 nan 8.270 nan 0.000 0.443 62 K N -1.351 119.062 120.400 0.021 0.000 2.393 62 K HA -0.000 4.323 4.320 0.006 0.000 0.193 62 K C 0.253 176.685 176.600 -0.280 0.000 1.026 62 K CA 0.170 56.375 56.287 -0.138 0.000 1.064 62 K CB 0.399 32.771 32.500 -0.213 0.000 0.833 62 K HN 0.179 nan 8.250 nan 0.000 0.521 63 F N -0.218 119.737 119.950 0.008 0.000 2.747 63 F HA 0.158 4.688 4.527 0.006 0.000 0.305 63 F C 1.989 177.763 175.800 -0.043 0.000 1.065 63 F CA -0.275 57.724 58.000 -0.002 0.000 1.230 63 F CB 0.088 39.087 39.000 -0.002 0.000 1.027 63 F HN -0.087 nan 8.300 nan 0.000 0.607 64 Q N 0.580 120.465 119.800 0.141 0.000 2.146 64 Q HA -0.265 4.078 4.340 0.006 0.000 0.217 64 Q C 2.364 178.206 176.000 -0.264 0.000 1.023 64 Q CA 2.672 58.449 55.803 -0.044 0.000 0.903 64 Q CB -0.780 27.965 28.738 0.012 0.000 0.990 64 Q HN 0.473 nan 8.270 nan 0.000 0.413 65 G N -0.954 107.767 108.800 -0.132 0.000 2.494 65 G HA2 -0.181 3.782 3.960 0.006 0.000 0.216 65 G HA3 -0.181 3.782 3.960 0.006 0.000 0.216 65 G C 1.346 176.179 174.900 -0.111 0.000 1.140 65 G CA 0.820 45.834 45.100 -0.143 0.000 0.801 65 G HN 0.169 nan 8.290 nan 0.000 0.536 66 K N 0.805 121.182 120.400 -0.038 0.000 2.067 66 K HA 0.364 4.688 4.320 0.006 0.000 0.203 66 K C 1.195 177.812 176.600 0.029 0.000 1.048 66 K CA 0.897 57.197 56.287 0.022 0.000 0.954 66 K CB -0.227 32.333 32.500 0.099 0.000 0.737 66 K HN 0.226 nan 8.250 nan 0.000 0.444 67 A N -0.642 122.189 122.820 0.018 0.000 2.288 67 A HA 0.684 5.008 4.320 0.006 0.000 0.328 67 A C -0.956 176.611 177.584 -0.027 0.000 1.123 67 A CA -0.479 51.572 52.037 0.023 0.000 0.861 67 A CB 1.318 20.325 19.000 0.012 0.000 1.272 67 A HN 0.192 nan 8.150 nan 0.000 0.490 68 T N 0.652 115.275 114.554 0.115 0.000 3.109 68 T HA 0.442 4.795 4.350 0.006 0.000 0.311 68 T C -1.027 173.791 174.700 0.197 0.000 1.011 68 T CA -0.340 61.877 62.100 0.195 0.000 1.026 68 T CB 1.136 69.942 68.868 -0.104 0.000 1.047 68 T HN 0.541 nan 8.240 nan 0.000 0.448 69 V N 4.026 124.092 119.914 0.253 0.000 2.406 69 V HA 0.682 4.805 4.120 0.006 0.000 0.272 69 V C 0.854 177.039 176.094 0.152 0.000 1.043 69 V CA -0.565 61.798 62.300 0.105 0.000 0.915 69 V CB 0.996 32.829 31.823 0.016 0.000 0.988 69 V HN 1.044 nan 8.190 nan 0.000 0.466 70 T N 3.398 118.097 114.554 0.241 0.000 2.942 70 T HA 0.795 5.149 4.350 0.006 0.000 0.289 70 T C -0.972 173.955 174.700 0.378 0.000 1.044 70 T CA -0.749 61.507 62.100 0.259 0.000 1.023 70 T CB 1.872 70.868 68.868 0.213 0.000 1.123 70 T HN 0.353 nan 8.240 nan 0.000 0.512 71 L N 1.362 122.772 121.223 0.312 0.000 2.334 71 L HA 0.697 5.040 4.340 0.006 0.000 0.273 71 L C -0.838 176.259 176.870 0.378 0.000 1.013 71 L CA -0.182 54.851 54.840 0.323 0.000 0.816 71 L CB 2.026 44.210 42.059 0.208 0.000 1.278 71 L HN 0.981 nan 8.230 nan 0.000 0.431 72 D N 1.814 122.438 120.400 0.375 0.000 2.656 72 D HA 0.131 4.774 4.640 0.006 0.000 0.303 72 D C 0.965 177.387 176.300 0.202 0.000 1.199 72 D CA -0.177 54.008 54.000 0.308 0.000 0.797 72 D CB 0.470 41.487 40.800 0.362 0.000 1.170 72 D HN 0.523 nan 8.370 nan 0.000 0.509 73 K N -0.042 120.526 120.400 0.281 0.000 2.089 73 K HA -0.217 4.107 4.320 0.006 0.000 0.210 73 K C 1.233 177.890 176.600 0.096 0.000 1.048 73 K CA 1.885 58.355 56.287 0.305 0.000 0.926 73 K CB -0.100 32.550 32.500 0.250 0.000 0.714 73 K HN 0.161 nan 8.250 nan 0.000 0.448 74 S N 0.151 115.894 115.700 0.071 0.000 2.392 74 S HA -0.175 4.298 4.470 0.006 0.000 0.232 74 S C 2.007 176.583 174.600 -0.041 0.000 1.041 74 S CA 1.810 60.025 58.200 0.024 0.000 1.026 74 S CB -0.297 62.927 63.200 0.041 0.000 0.845 74 S HN 0.562 nan 8.310 nan 0.000 0.465 75 S N -0.058 115.586 115.700 -0.093 0.000 2.559 75 S HA 0.186 4.660 4.470 0.006 0.000 0.226 75 S C 0.524 174.890 174.600 -0.391 0.000 1.030 75 S CA 0.658 58.754 58.200 -0.172 0.000 0.956 75 S CB -0.172 62.966 63.200 -0.104 0.000 0.900 75 S HN 0.885 nan 8.310 nan 0.000 0.510 76 S N -0.107 115.192 115.700 -0.668 0.000 3.990 76 S HA -0.118 4.356 4.470 0.006 0.000 0.346 76 S C -0.285 173.584 174.600 -1.218 0.000 1.030 76 S CA 0.607 57.728 58.200 -1.799 0.000 1.011 76 S CB -2.793 59.596 63.200 -1.352 0.000 0.863 76 S HN 0.434 nan 8.310 nan 0.000 0.485 77 T N 1.499 115.691 114.554 -0.603 0.000 2.881 77 T HA 0.756 5.110 4.350 0.006 0.000 0.291 77 T C 0.226 174.703 174.700 -0.372 0.000 0.990 77 T CA 0.184 62.043 62.100 -0.402 0.000 0.976 77 T CB 1.617 70.236 68.868 -0.416 0.000 0.970 77 T HN 1.188 nan 8.240 nan 0.000 0.438 78 A N 3.360 126.065 122.820 -0.192 0.000 2.279 78 A HA 0.943 5.267 4.320 0.006 0.000 0.303 78 A C -0.983 176.486 177.584 -0.191 0.000 1.108 78 A CA -0.416 51.614 52.037 -0.013 0.000 0.830 78 A CB 0.396 19.526 19.000 0.216 0.000 1.106 78 A HN 0.723 nan 8.150 nan 0.000 0.493 79 F N -0.445 119.775 119.950 0.449 0.000 2.629 79 F HA 0.669 5.199 4.527 0.006 0.000 0.316 79 F C -0.040 175.817 175.800 0.096 0.000 1.081 79 F CA -0.607 57.592 58.000 0.332 0.000 0.954 79 F CB 2.242 41.330 39.000 0.147 0.000 1.337 79 F HN 0.496 nan 8.300 nan 0.000 0.474 80 M N 2.513 122.003 119.600 -0.183 0.000 2.263 80 M HA 0.326 4.810 4.480 0.006 0.000 0.295 80 M C -1.773 174.299 176.300 -0.381 0.000 1.028 80 M CA -0.432 54.394 55.300 -0.791 0.000 0.921 80 M CB 1.608 32.994 32.600 -2.022 0.000 1.601 80 M HN 0.784 nan 8.290 nan 0.000 0.440 81 H N 5.680 124.560 119.070 -0.317 0.000 2.502 81 H HA 0.830 5.389 4.556 0.006 0.000 0.338 81 H C -1.894 173.294 175.328 -0.233 0.000 1.155 81 H CA -0.162 55.755 56.048 -0.219 0.000 1.237 81 H CB 1.445 31.127 29.762 -0.133 0.000 1.534 81 H HN 0.807 nan 8.280 nan 0.000 0.523 82 L N 1.808 123.032 121.223 0.002 0.000 2.866 82 L HA 0.222 4.565 4.340 0.006 0.000 0.262 82 L C -0.479 176.411 176.870 0.034 0.000 0.986 82 L CA -0.616 54.238 54.840 0.023 0.000 0.925 82 L CB 2.248 44.318 42.059 0.019 0.000 1.484 82 L HN 0.844 nan 8.230 nan 0.000 0.414 83 T N -3.776 110.810 114.554 0.053 0.000 2.716 83 T HA 0.332 4.686 4.350 0.006 0.000 0.286 83 T C 0.552 175.295 174.700 0.071 0.000 1.052 83 T CA -0.019 62.111 62.100 0.050 0.000 1.024 83 T CB 1.659 70.553 68.868 0.042 0.000 1.349 83 T HN 0.352 nan 8.240 nan 0.000 0.525 84 S N -0.494 115.242 115.700 0.060 0.000 2.382 84 S HA -0.049 4.424 4.470 0.006 0.000 0.228 84 S C 1.624 176.288 174.600 0.107 0.000 1.027 84 S CA 1.064 59.307 58.200 0.072 0.000 0.991 84 S CB -0.546 62.680 63.200 0.042 0.000 0.823 84 S HN 0.689 nan 8.310 nan 0.000 0.469 85 E N 0.346 120.603 120.200 0.095 0.000 2.511 85 E HA -0.048 4.305 4.350 0.006 0.000 0.196 85 E C 0.113 176.795 176.600 0.138 0.000 1.066 85 E CA 0.287 56.754 56.400 0.111 0.000 0.871 85 E CB 0.031 29.776 29.700 0.075 0.000 0.863 85 E HN 0.367 nan 8.360 nan 0.000 0.520 86 D N -0.004 120.487 120.400 0.152 0.000 2.325 86 D HA 0.042 4.685 4.640 0.006 0.000 0.225 86 D C -0.352 176.092 176.300 0.240 0.000 1.096 86 D CA 0.216 54.340 54.000 0.207 0.000 0.844 86 D CB 0.395 41.303 40.800 0.179 0.000 0.925 86 D HN -0.162 nan 8.370 nan 0.000 0.513 87 S N 0.631 116.463 115.700 0.220 0.000 2.439 87 S HA 0.683 5.157 4.470 0.006 0.000 0.282 87 S C 0.156 174.863 174.600 0.179 0.000 1.170 87 S CA -0.451 57.908 58.200 0.264 0.000 1.054 87 S CB 1.360 64.746 63.200 0.311 0.000 0.956 87 S HN 0.310 nan 8.310 nan 0.000 0.490 88 A N 3.114 125.948 122.820 0.023 0.000 2.438 88 A HA 0.679 5.003 4.320 0.006 0.000 0.301 88 A C -1.594 175.795 177.584 -0.325 0.000 1.101 88 A CA -0.695 51.173 52.037 -0.282 0.000 0.621 88 A CB 0.551 19.263 19.000 -0.480 0.000 1.350 88 A HN 0.512 nan 8.150 nan 0.000 0.496 89 V N 0.732 120.403 119.914 -0.406 0.000 2.398 89 V HA 0.530 4.653 4.120 0.006 0.000 0.286 89 V C -1.305 174.400 176.094 -0.648 0.000 1.026 89 V CA -0.235 61.816 62.300 -0.415 0.000 0.868 89 V CB 0.792 32.385 31.823 -0.383 0.000 0.982 89 V HN 0.649 nan 8.190 nan 0.000 0.443 90 Y N 4.142 124.290 120.300 -0.254 0.000 2.341 90 Y HA 0.683 5.236 4.550 0.005 0.000 0.337 90 Y C -0.367 175.494 175.900 -0.064 0.000 1.014 90 Y CA -0.589 57.493 58.100 -0.030 0.000 1.111 90 Y CB 1.335 39.891 38.460 0.161 0.000 1.194 90 Y HN 0.549 nan 8.280 nan 0.000 0.462 91 Y N 1.034 121.620 120.300 0.477 0.000 2.562 91 Y HA 0.630 5.184 4.550 0.006 0.000 0.343 91 Y C -0.210 175.756 175.900 0.111 0.000 1.025 91 Y CA -1.612 56.693 58.100 0.341 0.000 1.082 91 Y CB 1.457 40.179 38.460 0.437 0.000 1.264 91 Y HN 0.662 nan 8.280 nan 0.000 0.478 92 c N 0.464 119.057 118.600 -0.012 0.000 2.379 92 c HA 0.997 5.570 4.570 0.006 0.000 0.323 92 c C -0.031 173.917 174.090 -0.236 0.000 1.262 92 c CA -0.838 55.196 56.329 -0.493 0.000 1.581 92 c CB -0.048 41.943 42.510 -0.865 0.000 2.221 92 c HN 0.989 nan 8.230 nan 0.000 0.497 93 A N 3.577 126.195 122.820 -0.337 0.000 2.356 93 A HA 0.890 5.214 4.320 0.006 0.000 0.323 93 A C -0.312 177.133 177.584 -0.231 0.000 1.119 93 A CA -0.721 51.014 52.037 -0.502 0.000 0.790 93 A CB 1.083 19.450 19.000 -1.054 0.000 1.273 93 A HN 1.038 nan 8.150 nan 0.000 0.452 94 R N 0.823 121.162 120.500 -0.269 0.000 2.643 94 R HA 0.560 4.903 4.340 0.006 0.000 0.272 94 R C 0.574 176.694 176.300 -0.300 0.000 0.995 94 R CA 0.124 56.085 56.100 -0.232 0.000 1.032 94 R CB 1.338 31.394 30.300 -0.407 0.000 1.126 94 R HN 0.894 nan 8.270 nan 0.000 0.505 95 G N -0.148 108.554 108.800 -0.163 0.000 2.494 95 G HA2 0.521 4.485 3.960 0.006 0.000 0.270 95 G HA3 0.521 4.485 3.960 0.006 0.000 0.270 95 G C 0.037 174.846 174.900 -0.153 0.000 1.423 95 G CA 0.089 45.075 45.100 -0.191 0.000 1.055 95 G HN 0.909 nan 8.290 nan 0.000 0.536 96 G N -1.930 106.826 108.800 -0.073 0.000 2.181 96 G HA2 0.353 4.316 3.960 0.006 0.000 0.098 96 G HA3 0.353 4.316 3.960 0.006 0.000 0.098 96 G C 0.965 175.787 174.900 -0.131 0.000 1.237 96 G CA 0.481 45.579 45.100 -0.004 0.000 1.238 96 G HN 1.566 nan 8.290 nan 0.000 0.468 97 G N 0.445 109.154 108.800 -0.152 0.000 2.939 97 G HA2 0.646 4.609 3.960 0.006 0.000 0.210 97 G HA3 0.646 4.609 3.960 0.006 0.000 0.210 97 G C 0.662 175.433 174.900 -0.215 0.000 1.160 97 G CA 1.638 46.644 45.100 -0.157 0.000 0.770 97 G HN 1.824 nan 8.290 nan 0.000 0.543 98 L N -5.035 116.016 121.223 -0.287 0.000 3.133 98 L HA 0.622 4.965 4.340 0.006 0.000 0.289 98 L C -0.946 175.663 176.870 -0.436 0.000 1.012 98 L CA -1.364 53.279 54.840 -0.328 0.000 1.001 98 L CB 0.538 42.501 42.059 -0.160 0.000 1.580 98 L HN -0.091 nan 8.230 nan 0.000 0.373 102 F N 0.800 120.685 119.950 -0.108 0.000 2.411 102 F HA 0.557 5.088 4.527 0.006 0.000 0.352 102 F C -0.095 175.718 175.800 0.021 0.000 1.123 102 F CA -0.724 57.280 58.000 0.008 0.000 1.044 102 F CB 1.111 40.054 39.000 -0.095 0.000 1.135 102 F HN 0.455 nan 8.300 nan 0.000 0.461 103 W N 1.616 123.020 121.300 0.173 0.000 2.492 103 W HA 0.694 5.357 4.660 0.006 0.000 0.373 103 W C 0.558 177.143 176.519 0.111 0.000 1.323 103 W CA -0.678 56.727 57.345 0.099 0.000 1.406 103 W CB 0.143 29.615 29.460 0.021 0.000 1.398 103 W HN 0.512 nan 8.180 nan 0.000 0.671 104 G N -0.391 108.650 108.800 0.401 0.000 2.642 104 G HA2 0.291 4.255 3.960 0.006 0.000 0.291 104 G HA3 0.291 4.255 3.960 0.006 0.000 0.291 104 G C 0.312 175.407 174.900 0.325 0.000 1.345 104 G CA -0.462 44.808 45.100 0.284 0.000 1.043 104 G HN 0.451 nan 8.290 nan 0.000 0.528 105 Q N -0.737 119.216 119.800 0.255 0.000 2.269 105 Q HA 0.273 4.617 4.340 0.006 0.000 0.201 105 Q C 1.024 177.227 176.000 0.337 0.000 0.946 105 Q CA 0.909 56.857 55.803 0.241 0.000 0.877 105 Q CB 0.014 28.841 28.738 0.149 0.000 0.963 105 Q HN 1.606 nan 8.270 nan 0.000 0.472 106 G N -0.117 108.863 108.800 0.300 0.000 2.662 106 G HA2 0.179 4.142 3.960 0.006 0.000 0.686 106 G HA3 0.179 4.142 3.960 0.006 0.000 0.686 106 G C -0.570 174.352 174.900 0.037 0.000 1.271 106 G CA -0.375 44.756 45.100 0.052 0.000 0.816 106 G HN 0.647 nan 8.290 nan 0.000 0.608 107 T N -0.446 114.117 114.554 0.014 0.000 2.937 107 T HA 0.774 5.128 4.350 0.006 0.000 0.297 107 T C -0.154 174.596 174.700 0.084 0.000 0.991 107 T CA 0.188 62.341 62.100 0.088 0.000 0.990 107 T CB 1.234 70.198 68.868 0.161 0.000 0.991 107 T HN 2.055 nan 8.240 nan 0.000 0.440 108 L N 4.285 125.545 121.223 0.063 0.000 2.367 108 L HA 0.729 5.072 4.340 0.006 0.000 0.275 108 L C -0.687 176.265 176.870 0.136 0.000 1.129 108 L CA -0.251 54.635 54.840 0.077 0.000 0.839 108 L CB 1.067 43.161 42.059 0.060 0.000 1.133 108 L HN 0.396 nan 8.230 nan 0.000 0.453 109 V N 4.881 124.916 119.914 0.202 0.000 2.409 109 V HA 0.532 4.655 4.120 0.006 0.000 0.291 109 V C -0.146 176.069 176.094 0.202 0.000 1.020 109 V CA -0.297 62.138 62.300 0.224 0.000 0.848 109 V CB 1.763 33.820 31.823 0.391 0.000 0.990 109 V HN 0.967 nan 8.190 nan 0.000 0.430 110 T N 4.558 119.209 114.554 0.161 0.000 2.841 110 T HA 0.648 5.002 4.350 0.006 0.000 0.283 110 T C -0.576 174.221 174.700 0.161 0.000 1.000 110 T CA -0.537 61.668 62.100 0.174 0.000 0.977 110 T CB 1.781 70.754 68.868 0.175 0.000 0.979 110 T HN 0.360 nan 8.240 nan 0.000 0.446 111 V N 2.381 122.391 119.914 0.160 0.000 2.376 111 V HA 0.847 4.970 4.120 0.006 0.000 0.287 111 V C 0.170 176.332 176.094 0.113 0.000 1.015 111 V CA -0.596 61.778 62.300 0.123 0.000 0.834 111 V CB 0.349 32.235 31.823 0.104 0.000 1.001 111 V HN 1.163 nan 8.190 nan 0.000 0.428 112 S N 4.052 119.814 115.700 0.103 0.000 3.636 112 S HA 0.872 5.345 4.470 0.006 0.000 0.304 112 S C 0.124 174.693 174.600 -0.053 0.000 1.165 112 S CA 0.120 58.336 58.200 0.027 0.000 1.244 112 S CB 1.100 64.333 63.200 0.054 0.000 1.621 112 S HN 1.370 nan 8.310 nan 0.000 0.537 113 A N 1.321 123.989 122.820 -0.254 0.000 3.204 113 A HA 0.792 5.116 4.320 0.006 0.000 0.197 113 A C 0.041 177.444 177.584 -0.301 0.000 1.915 113 A CA -0.338 51.498 52.037 -0.335 0.000 0.878 113 A CB -0.275 18.451 19.000 -0.457 0.000 1.868 113 A HN 0.821 nan 8.150 nan 0.000 0.685 114 K N -0.732 119.475 120.400 -0.323 0.000 2.156 114 K HA 0.465 4.788 4.320 0.006 0.000 0.250 114 K C -0.982 175.634 176.600 0.028 0.000 0.955 114 K CA -0.364 55.869 56.287 -0.090 0.000 0.855 114 K CB 1.331 33.801 32.500 -0.049 0.000 1.101 114 K HN 0.605 nan 8.250 nan 0.000 0.434 115 T N 2.397 117.100 114.554 0.247 0.000 2.817 115 T HA 0.116 4.470 4.350 0.006 0.000 0.295 115 T C -0.618 174.224 174.700 0.237 0.000 0.958 115 T CA -0.038 62.279 62.100 0.361 0.000 1.157 115 T CB 0.208 69.246 68.868 0.283 0.000 0.898 115 T HN 0.549 nan 8.240 nan 0.000 0.536 116 T N 4.267 118.986 114.554 0.274 0.000 2.949 116 T HA 0.426 4.780 4.350 0.006 0.000 0.300 116 T C -2.839 171.937 174.700 0.126 0.000 0.988 116 T CA -1.772 60.424 62.100 0.160 0.000 0.993 116 T CB 1.693 70.621 68.868 0.100 0.000 0.984 116 T HN 0.243 nan 8.240 nan 0.000 0.442 117 P HA 0.202 nan 4.420 nan 0.000 0.268 117 P C -2.493 174.793 177.300 -0.024 0.000 1.208 117 P CA -1.194 61.910 63.100 0.006 0.000 0.777 117 P CB -0.227 31.499 31.700 0.044 0.000 0.875 118 P HA 0.118 nan 4.420 nan 0.000 0.276 118 P C -0.496 176.761 177.300 -0.070 0.000 1.261 118 P CA -0.231 62.879 63.100 0.015 0.000 0.800 118 P CB 0.653 32.332 31.700 -0.036 0.000 1.066 119 S N 0.096 115.736 115.700 -0.100 0.000 2.438 119 S HA 0.323 4.797 4.470 0.006 0.000 0.316 119 S C -0.138 174.120 174.600 -0.570 0.000 1.084 119 S CA -0.572 57.445 58.200 -0.306 0.000 1.107 119 S CB 0.215 63.275 63.200 -0.232 0.000 0.981 119 S HN 0.141 nan 8.310 nan 0.000 0.466 120 V N 5.483 125.078 119.914 -0.532 0.000 2.432 120 V HA 0.443 4.566 4.120 0.006 0.000 0.275 120 V C -1.076 174.693 176.094 -0.542 0.000 1.043 120 V CA -0.481 61.559 62.300 -0.434 0.000 0.925 120 V CB -0.015 31.675 31.823 -0.223 0.000 0.985 120 V HN 0.743 nan 8.190 nan 0.000 0.466 121 Y N 5.844 126.164 120.300 0.033 0.000 2.462 121 Y HA 0.616 5.168 4.550 0.004 0.000 0.346 121 Y C -2.372 173.564 175.900 0.059 0.000 0.976 121 Y CA -3.029 55.096 58.100 0.042 0.000 1.044 121 Y CB 2.228 40.715 38.460 0.044 0.000 1.230 121 Y HN 0.418 nan 8.280 nan 0.000 0.455 122 P HA 0.411 nan 4.420 nan 0.000 0.282 122 P C -1.188 176.221 177.300 0.181 0.000 1.259 122 P CA -0.502 62.709 63.100 0.185 0.000 0.826 122 P CB 1.860 33.651 31.700 0.152 0.000 1.064 123 L N 1.028 122.363 121.223 0.186 0.000 2.345 123 L HA 0.653 4.997 4.340 0.006 0.000 0.274 123 L C 0.383 177.321 176.870 0.114 0.000 0.999 123 L CA -0.761 54.163 54.840 0.141 0.000 0.849 123 L CB 1.448 43.596 42.059 0.149 0.000 1.220 123 L HN 0.366 nan 8.230 nan 0.000 0.422 124 A N 4.629 127.499 122.820 0.083 0.000 2.281 124 A HA 0.895 5.218 4.320 0.006 0.000 0.329 124 A C -2.349 175.260 177.584 0.042 0.000 1.122 124 A CA -1.594 50.480 52.037 0.061 0.000 0.850 124 A CB 0.262 19.295 19.000 0.056 0.000 1.207 124 A HN 0.487 nan 8.150 nan 0.000 0.495 125 P HA -0.010 nan 4.420 nan 0.000 0.261 125 P C 0.923 178.234 177.300 0.018 0.000 1.165 125 P CA 0.955 64.067 63.100 0.020 0.000 0.759 125 P CB 0.073 31.782 31.700 0.015 0.000 0.772 126 G N 2.716 111.524 108.800 0.014 0.000 2.226 126 G HA2 -0.007 3.957 3.960 0.006 0.000 0.166 126 G HA3 -0.007 3.957 3.960 0.006 0.000 0.166 126 G C -0.133 174.773 174.900 0.009 0.000 1.629 126 G CA 0.398 45.503 45.100 0.010 0.000 1.008 126 G HN 0.688 nan 8.290 nan 0.000 0.410 127 S N -1.982 113.721 115.700 0.006 0.000 2.557 127 S HA 0.668 5.141 4.470 0.006 0.000 0.291 127 S C 0.110 174.713 174.600 0.005 0.000 1.116 127 S CA 0.646 58.850 58.200 0.006 0.000 0.992 127 S CB 1.517 64.720 63.200 0.006 0.000 1.028 127 S HN 1.779 nan 8.310 nan 0.000 0.484 128 A N 3.703 126.526 122.820 0.005 0.000 3.326 128 A HA 0.827 5.151 4.320 0.006 0.000 0.111 128 A C 0.177 177.763 177.584 0.003 0.000 1.356 128 A CA 0.673 52.712 52.037 0.004 0.000 1.623 128 A CB -0.931 18.071 19.000 0.003 0.000 1.477 128 A HN 2.143 nan 8.150 nan 0.000 0.652 129 A N -1.772 121.050 122.820 0.003 0.000 4.887 129 A HA 0.565 4.888 4.320 0.006 0.000 0.228 129 A C -1.955 175.630 177.584 0.001 0.000 0.933 129 A CA 0.593 52.632 52.037 0.002 0.000 0.598 129 A CB -0.184 18.817 19.000 0.002 0.000 1.909 129 A HN 1.556 nan 8.150 nan 0.000 0.946 130 Q N 0.050 119.850 119.800 0.000 0.000 2.891 130 Q HA 0.379 4.723 4.340 0.006 0.000 0.242 130 Q C -0.424 175.575 176.000 -0.001 0.000 0.959 130 Q CA 0.055 55.857 55.803 -0.001 0.000 0.707 130 Q CB 0.200 28.937 28.738 -0.003 0.000 1.283 130 Q HN 0.578 nan 8.270 nan 0.000 0.480 131 T N 1.168 115.722 114.554 -0.000 0.000 2.897 131 T HA -0.102 4.251 4.350 0.006 0.000 0.271 131 T C 1.112 175.812 174.700 -0.000 0.000 1.084 131 T CA 1.821 63.920 62.100 -0.000 0.000 1.123 131 T CB 0.054 68.922 68.868 -0.000 0.000 0.865 131 T HN 0.475 nan 8.240 nan 0.000 0.496 132 N N 0.212 118.912 118.700 -0.000 0.000 2.280 132 N HA 0.042 4.785 4.740 0.006 0.000 0.192 132 N C 0.897 176.406 175.510 -0.002 0.000 1.109 132 N CA 0.450 53.500 53.050 -0.000 0.000 0.855 132 N CB -0.092 38.396 38.487 0.001 0.000 0.974 132 N HN 0.119 nan 8.380 nan 0.000 0.482 133 S N -0.937 114.761 115.700 -0.002 0.000 2.981 133 S HA -0.229 4.245 4.470 0.006 0.000 0.274 133 S C 0.072 174.668 174.600 -0.006 0.000 1.297 133 S CA 1.193 59.391 58.200 -0.004 0.000 1.266 133 S CB -1.258 61.940 63.200 -0.003 0.000 1.542 133 S HN 0.566 nan 8.310 nan 0.000 0.674 134 M N 0.915 120.511 119.600 -0.007 0.000 2.644 134 M HA 0.645 5.129 4.480 0.006 0.000 0.304 134 M C -0.572 175.719 176.300 -0.015 0.000 1.215 134 M CA -0.627 54.665 55.300 -0.013 0.000 0.871 134 M CB 2.127 34.719 32.600 -0.014 0.000 1.740 134 M HN 0.137 nan 8.290 nan 0.000 0.464 135 V N 2.214 122.115 119.914 -0.023 0.000 2.398 135 V HA 0.619 4.742 4.120 0.006 0.000 0.286 135 V C -0.830 175.238 176.094 -0.043 0.000 1.026 135 V CA 0.102 62.387 62.300 -0.026 0.000 0.868 135 V CB 1.631 33.439 31.823 -0.024 0.000 0.982 135 V HN 0.874 nan 8.190 nan 0.000 0.443 136 T N 8.826 123.361 114.554 -0.031 0.000 2.772 136 T HA 0.618 4.972 4.350 0.006 0.000 0.288 136 T C -0.275 174.400 174.700 -0.041 0.000 0.994 136 T CA -0.165 61.910 62.100 -0.042 0.000 0.951 136 T CB 0.713 69.580 68.868 -0.001 0.000 0.933 136 T HN 0.648 nan 8.240 nan 0.000 0.447 137 L N 2.010 123.169 121.223 -0.108 0.000 2.313 137 L HA 0.978 5.321 4.340 0.006 0.000 0.268 137 L C 0.781 177.620 176.870 -0.052 0.000 1.010 137 L CA -0.897 53.903 54.840 -0.067 0.000 0.814 137 L CB 1.892 43.899 42.059 -0.086 0.000 1.304 137 L HN 0.785 nan 8.230 nan 0.000 0.441 138 G N -0.925 107.987 108.800 0.187 0.000 2.706 138 G HA2 0.591 4.555 3.960 0.006 0.000 0.307 138 G HA3 0.591 4.555 3.960 0.006 0.000 0.307 138 G C -2.189 173.040 174.900 0.549 0.000 1.307 138 G CA -0.328 45.044 45.100 0.454 0.000 0.790 138 G HN 0.605 nan 8.290 nan 0.000 0.503 139 c N -0.696 118.169 118.600 0.442 0.000 2.811 139 c HA 0.581 5.154 4.570 0.006 0.000 0.352 139 c C -0.971 173.241 174.090 0.204 0.000 1.098 139 c CA -0.587 55.889 56.329 0.245 0.000 1.295 139 c CB 0.807 43.354 42.510 0.061 0.000 1.758 139 c HN 0.807 nan 8.230 nan 0.000 0.488 140 L N 4.901 126.240 121.223 0.193 0.000 2.262 140 L HA 0.670 5.013 4.340 0.006 0.000 0.288 140 L C -0.513 176.446 176.870 0.149 0.000 1.035 140 L CA 0.182 55.145 54.840 0.205 0.000 0.820 140 L CB 1.006 43.222 42.059 0.262 0.000 1.204 140 L HN 0.517 nan 8.230 nan 0.000 0.424 141 V N 5.689 125.681 119.914 0.131 0.000 2.320 141 V HA 0.381 4.505 4.120 0.006 0.000 0.265 141 V C 0.181 176.418 176.094 0.238 0.000 1.048 141 V CA -0.584 61.769 62.300 0.088 0.000 0.865 141 V CB 0.384 32.211 31.823 0.008 0.000 1.043 141 V HN 0.748 nan 8.190 nan 0.000 0.474 142 K N 3.598 124.112 120.400 0.190 0.000 2.207 142 K HA 0.628 4.952 4.320 0.006 0.000 0.255 142 K C 0.676 177.382 176.600 0.177 0.000 0.941 142 K CA 0.084 56.500 56.287 0.215 0.000 0.825 142 K CB 1.684 34.336 32.500 0.253 0.000 1.119 142 K HN 0.901 nan 8.250 nan 0.000 0.430 143 G N 3.729 112.587 108.800 0.096 0.000 2.333 143 G HA2 -0.280 3.683 3.960 0.006 0.000 0.296 143 G HA3 -0.280 3.683 3.960 0.006 0.000 0.296 143 G C -0.670 174.258 174.900 0.047 0.000 1.059 143 G CA 1.012 46.125 45.100 0.022 0.000 1.050 143 G HN 0.693 nan 8.290 nan 0.000 0.508 144 Y N -2.162 118.147 120.300 0.015 0.000 2.654 144 Y HA 0.903 5.457 4.550 0.005 0.000 0.327 144 Y C -0.279 175.715 175.900 0.156 0.000 1.122 144 Y CA -3.020 55.050 58.100 -0.050 0.000 1.227 144 Y CB 1.365 39.625 38.460 -0.333 0.000 1.370 144 Y HN 0.531 nan 8.280 nan 0.000 0.528 145 F N 1.760 121.804 119.950 0.156 0.000 2.680 145 F HA 0.563 5.093 4.527 0.005 0.000 0.315 145 F C -3.203 172.855 175.800 0.430 0.000 1.099 145 F CA -1.645 56.502 58.000 0.245 0.000 1.033 145 F CB 2.143 41.187 39.000 0.072 0.000 1.285 145 F HN 0.463 nan 8.300 nan 0.000 0.457 146 P HA 0.375 nan 4.420 nan 0.000 0.330 146 P C -1.236 176.160 177.300 0.161 0.000 1.274 146 P CA -0.362 62.375 63.100 -0.604 0.000 0.802 146 P CB 1.747 32.749 31.700 -1.164 0.000 1.384 147 E N 0.169 120.376 120.200 0.012 0.000 2.371 147 E HA 0.297 4.650 4.350 0.006 0.000 0.257 147 E C -1.727 174.874 176.600 0.001 0.000 1.134 147 E CA -1.249 55.197 56.400 0.077 0.000 0.919 147 E CB -0.288 29.300 29.700 -0.186 0.000 1.025 147 E HN 0.441 nan 8.360 nan 0.000 0.438 148 P HA 0.306 nan 4.420 nan 0.000 0.288 148 P C -1.176 176.142 177.300 0.030 0.000 1.297 148 P CA -0.567 62.546 63.100 0.022 0.000 0.864 148 P CB 1.236 32.917 31.700 -0.033 0.000 1.237 149 V N -0.433 119.457 119.914 -0.040 0.000 2.667 149 V HA 0.482 4.606 4.120 0.006 0.000 0.308 149 V C -0.210 175.809 176.094 -0.124 0.000 1.048 149 V CA -0.218 61.965 62.300 -0.195 0.000 0.928 149 V CB 2.018 33.496 31.823 -0.575 0.000 1.004 149 V HN 0.647 nan 8.190 nan 0.000 0.444 150 T N 3.934 118.407 114.554 -0.135 0.000 2.809 150 T HA 0.624 4.977 4.350 0.006 0.000 0.284 150 T C -1.049 173.562 174.700 -0.149 0.000 0.992 150 T CA -0.225 61.805 62.100 -0.116 0.000 0.957 150 T CB 1.279 70.087 68.868 -0.100 0.000 0.942 150 T HN 0.388 nan 8.240 nan 0.000 0.439 151 V N 4.500 124.323 119.914 -0.151 0.000 2.531 151 V HA 0.771 4.895 4.120 0.006 0.000 0.301 151 V C 0.227 176.163 176.094 -0.262 0.000 1.034 151 V CA -0.760 61.394 62.300 -0.243 0.000 0.865 151 V CB 1.979 33.655 31.823 -0.244 0.000 0.995 151 V HN 1.068 nan 8.190 nan 0.000 0.424 152 T N 0.211 114.544 114.554 -0.368 0.000 2.901 152 T HA 0.723 5.077 4.350 0.006 0.000 0.293 152 T C -1.526 172.892 174.700 -0.471 0.000 1.084 152 T CA -0.743 61.198 62.100 -0.265 0.000 1.008 152 T CB 1.883 70.681 68.868 -0.117 0.000 1.170 152 T HN 0.433 nan 8.240 nan 0.000 0.509 153 W N 1.051 122.338 121.300 -0.022 0.000 2.471 153 W HA 0.546 5.210 4.660 0.006 0.000 0.318 153 W C -0.113 176.397 176.519 -0.014 0.000 1.034 153 W CA -0.422 56.914 57.345 -0.014 0.000 1.224 153 W CB 0.861 30.312 29.460 -0.015 0.000 1.335 153 W HN 0.819 nan 8.180 nan 0.000 0.452 154 N N 2.107 120.910 118.700 0.171 0.000 2.714 154 N HA -0.241 4.503 4.740 0.006 0.000 0.253 154 N C 0.200 175.742 175.510 0.054 0.000 1.024 154 N CA 1.566 54.677 53.050 0.102 0.000 0.726 154 N CB -1.727 36.831 38.487 0.119 0.000 0.908 154 N HN 0.537 nan 8.380 nan 0.000 0.542 155 S N -2.748 112.961 115.700 0.014 0.000 3.476 155 S HA -0.148 4.326 4.470 0.006 0.000 0.309 155 S C 1.268 175.871 174.600 0.005 0.000 1.222 155 S CA 1.816 60.013 58.200 -0.005 0.000 0.922 155 S CB -1.565 61.634 63.200 -0.002 0.000 1.023 155 S HN 1.816 nan 8.310 nan 0.000 0.591 156 G N -0.779 108.037 108.800 0.027 0.000 2.141 156 G HA2 -0.299 3.665 3.960 0.006 0.000 0.242 156 G HA3 -0.299 3.665 3.960 0.006 0.000 0.242 156 G C 0.640 175.565 174.900 0.041 0.000 0.982 156 G CA 0.641 45.761 45.100 0.034 0.000 0.662 156 G HN 0.786 nan 8.290 nan 0.000 0.527 157 S N -0.720 115.011 115.700 0.052 0.000 2.478 157 S HA 0.286 4.759 4.470 0.006 0.000 0.222 157 S C 1.030 175.660 174.600 0.049 0.000 1.008 157 S CA 0.366 58.591 58.200 0.042 0.000 0.928 157 S CB 0.069 63.292 63.200 0.039 0.000 0.781 157 S HN 0.455 nan 8.310 nan 0.000 0.518 158 L N 2.316 123.592 121.223 0.087 0.000 2.297 158 L HA 0.342 4.685 4.340 0.006 0.000 0.277 158 L C 0.886 177.807 176.870 0.084 0.000 1.040 158 L CA -0.389 54.495 54.840 0.074 0.000 0.867 158 L CB 1.097 43.220 42.059 0.106 0.000 1.244 158 L HN 0.188 nan 8.230 nan 0.000 0.433 159 S N -0.692 115.025 115.700 0.029 0.000 2.499 159 S HA 0.034 4.508 4.470 0.006 0.000 0.225 159 S C 0.924 175.501 174.600 -0.038 0.000 1.050 159 S CA -0.040 58.169 58.200 0.015 0.000 0.928 159 S CB 0.321 63.524 63.200 0.004 0.000 0.803 159 S HN 0.535 nan 8.310 nan 0.000 0.506 160 S N 0.587 116.254 115.700 -0.055 0.000 2.562 160 S HA 0.563 5.036 4.470 0.006 0.000 0.275 160 S C 1.160 175.678 174.600 -0.135 0.000 1.281 160 S CA 0.298 58.445 58.200 -0.088 0.000 1.045 160 S CB 0.575 63.738 63.200 -0.062 0.000 0.962 160 S HN 1.595 nan 8.310 nan 0.000 0.503 161 G N 1.414 110.106 108.800 -0.180 0.000 2.179 161 G HA2 -0.213 3.750 3.960 0.006 0.000 0.260 161 G HA3 -0.213 3.750 3.960 0.006 0.000 0.260 161 G C -0.001 174.701 174.900 -0.329 0.000 0.977 161 G CA 0.065 45.034 45.100 -0.218 0.000 0.641 161 G HN 1.200 nan 8.290 nan 0.000 0.533 162 V N 2.207 121.915 119.914 -0.343 0.000 2.509 162 V HA 0.597 4.721 4.120 0.006 0.000 0.284 162 V C 0.102 175.919 176.094 -0.462 0.000 1.047 162 V CA -0.560 61.552 62.300 -0.313 0.000 0.952 162 V CB 1.490 33.262 31.823 -0.085 0.000 0.988 162 V HN 0.353 nan 8.190 nan 0.000 0.469 163 H N 2.102 121.103 119.070 -0.115 0.000 3.013 163 H HA 0.395 4.954 4.556 0.005 0.000 0.326 163 H C -0.558 174.473 175.328 -0.495 0.000 0.973 163 H CA -0.380 55.482 56.048 -0.309 0.000 1.369 163 H CB 2.001 31.594 29.762 -0.281 0.000 1.598 163 H HN 0.589 nan 8.280 nan 0.000 0.518 164 T N 4.288 118.613 114.554 -0.381 0.000 2.824 164 T HA 0.459 4.812 4.350 0.006 0.000 0.280 164 T C 0.118 174.491 174.700 -0.544 0.000 0.995 164 T CA -0.477 61.445 62.100 -0.296 0.000 1.009 164 T CB 0.766 69.595 68.868 -0.064 0.000 0.955 164 T HN 0.162 nan 8.240 nan 0.000 0.452 165 F N 2.821 122.848 119.950 0.128 0.000 2.483 165 F HA 0.516 5.046 4.527 0.005 0.000 0.329 165 F C -1.762 174.086 175.800 0.080 0.000 1.064 165 F CA -2.566 55.493 58.000 0.098 0.000 0.986 165 F CB 0.630 39.686 39.000 0.093 0.000 1.218 165 F HN 0.308 nan 8.300 nan 0.000 0.484 166 P HA 0.212 nan 4.420 nan 0.000 0.271 166 P C -0.852 176.539 177.300 0.152 0.000 1.218 166 P CA -0.335 62.854 63.100 0.148 0.000 0.780 166 P CB 0.712 32.483 31.700 0.118 0.000 0.901 167 A N 2.402 125.280 122.820 0.097 0.000 2.448 167 A HA 0.367 4.690 4.320 0.006 0.000 0.239 167 A C -0.116 177.537 177.584 0.116 0.000 1.080 167 A CA -0.107 51.993 52.037 0.106 0.000 0.779 167 A CB 0.116 19.095 19.000 -0.035 0.000 1.026 167 A HN 0.446 nan 8.150 nan 0.000 0.499 168 V N 1.802 121.815 119.914 0.165 0.000 2.876 168 V HA 0.436 4.560 4.120 0.006 0.000 0.312 168 V C -0.648 175.562 176.094 0.194 0.000 1.085 168 V CA -0.723 61.667 62.300 0.150 0.000 0.945 168 V CB 1.912 33.792 31.823 0.095 0.000 1.017 168 V HN 0.892 nan 8.190 nan 0.000 0.428 169 L N 4.983 126.292 121.223 0.144 0.000 2.369 169 L HA 0.337 4.680 4.340 0.006 0.000 0.279 169 L C 0.770 177.620 176.870 -0.034 0.000 1.108 169 L CA 0.807 55.660 54.840 0.021 0.000 0.852 169 L CB 0.830 42.879 42.059 -0.016 0.000 1.169 169 L HN 0.855 nan 8.230 nan 0.000 0.452 170 Q N 1.839 121.589 119.800 -0.083 0.000 3.050 170 Q HA 0.198 4.542 4.340 0.006 0.000 0.256 170 Q C -0.023 175.928 176.000 -0.082 0.000 1.161 170 Q CA -0.186 55.581 55.803 -0.061 0.000 0.329 170 Q CB 0.662 29.375 28.738 -0.042 0.000 5.721 170 Q HN 0.628 nan 8.270 nan 0.000 0.326 171 S N 1.957 117.606 115.700 -0.085 0.000 3.965 171 S HA 0.112 4.585 4.470 0.006 0.000 0.195 171 S C -1.047 173.478 174.600 -0.125 0.000 1.449 171 S CA 0.063 58.212 58.200 -0.085 0.000 0.965 171 S CB -0.479 62.684 63.200 -0.062 0.000 1.459 171 S HN 0.441 nan 8.310 nan 0.000 0.476 172 D N 0.495 120.801 120.400 -0.157 0.000 3.099 172 D HA -0.143 4.500 4.640 0.006 0.000 0.213 172 D C -0.340 175.782 176.300 -0.297 0.000 1.121 172 D CA 0.822 54.699 54.000 -0.205 0.000 0.951 172 D CB -1.073 39.626 40.800 -0.168 0.000 1.102 172 D HN 0.395 nan 8.370 nan 0.000 0.423 173 L N -0.962 120.073 121.223 -0.313 0.000 2.277 173 L HA 0.543 4.886 4.340 0.006 0.000 0.254 173 L C -0.319 176.253 176.870 -0.497 0.000 1.044 173 L CA -1.067 53.553 54.840 -0.366 0.000 0.842 173 L CB 1.303 43.243 42.059 -0.197 0.000 1.422 173 L HN -0.182 nan 8.230 nan 0.000 0.422 174 Y N -0.758 119.347 120.300 -0.325 0.000 2.360 174 Y HA 0.509 5.062 4.550 0.005 0.000 0.337 174 Y C -0.108 175.489 175.900 -0.505 0.000 1.039 174 Y CA -0.656 57.163 58.100 -0.468 0.000 1.109 174 Y CB 2.102 40.151 38.460 -0.685 0.000 1.201 174 Y HN 0.326 nan 8.280 nan 0.000 0.458 175 T N 4.990 119.550 114.554 0.010 0.000 2.824 175 T HA 0.569 4.923 4.350 0.006 0.000 0.282 175 T C -1.121 173.710 174.700 0.219 0.000 0.993 175 T CA -0.610 61.564 62.100 0.122 0.000 0.967 175 T CB 1.220 70.147 68.868 0.099 0.000 0.960 175 T HN 0.486 nan 8.240 nan 0.000 0.441 176 L N 1.786 123.203 121.223 0.324 0.000 2.283 176 L HA 0.918 5.262 4.340 0.006 0.000 0.259 176 L C -0.727 176.294 176.870 0.251 0.000 1.027 176 L CA -0.414 54.601 54.840 0.292 0.000 0.828 176 L CB 2.315 44.574 42.059 0.332 0.000 1.380 176 L HN 0.656 nan 8.230 nan 0.000 0.425 177 S N 0.769 116.646 115.700 0.296 0.000 2.536 177 S HA 0.696 5.170 4.470 0.006 0.000 0.271 177 S C -1.506 173.398 174.600 0.506 0.000 1.134 177 S CA -0.396 58.012 58.200 0.347 0.000 0.897 177 S CB 1.673 65.039 63.200 0.277 0.000 1.094 177 S HN 0.766 nan 8.310 nan 0.000 0.473 178 S N 1.795 117.760 115.700 0.442 0.000 2.599 178 S HA 0.893 5.367 4.470 0.006 0.000 0.294 178 S C -1.282 173.717 174.600 0.664 0.000 1.094 178 S CA -0.225 58.264 58.200 0.483 0.000 0.931 178 S CB 1.505 64.919 63.200 0.357 0.000 1.093 178 S HN 1.300 nan 8.310 nan 0.000 0.488 179 S N 1.554 117.584 115.700 0.549 0.000 2.543 179 S HA 0.706 5.180 4.470 0.006 0.000 0.271 179 S C -1.456 173.047 174.600 -0.161 0.000 1.148 179 S CA -0.659 57.699 58.200 0.264 0.000 0.914 179 S CB 1.173 64.586 63.200 0.356 0.000 1.096 179 S HN 0.960 nan 8.310 nan 0.000 0.471 180 V N 2.269 121.759 119.914 -0.706 0.000 2.735 180 V HA 0.815 4.938 4.120 0.006 0.000 0.310 180 V C -0.860 174.973 176.094 -0.435 0.000 1.061 180 V CA -0.141 61.697 62.300 -0.770 0.000 0.913 180 V CB 2.354 33.336 31.823 -1.402 0.000 1.005 180 V HN 1.135 nan 8.190 nan 0.000 0.428 181 T N 5.820 120.216 114.554 -0.263 0.000 2.779 181 T HA 0.650 5.003 4.350 0.006 0.000 0.280 181 T C -0.472 174.144 174.700 -0.140 0.000 0.987 181 T CA -0.333 61.679 62.100 -0.147 0.000 0.966 181 T CB 1.273 70.109 68.868 -0.053 0.000 0.933 181 T HN 0.958 nan 8.240 nan 0.000 0.442 182 V N 1.590 121.436 119.914 -0.114 0.000 3.046 182 V HA 0.845 4.968 4.120 0.006 0.000 0.316 182 V C -2.924 173.139 176.094 -0.051 0.000 1.104 182 V CA -3.246 59.003 62.300 -0.085 0.000 1.006 182 V CB 1.605 33.377 31.823 -0.086 0.000 1.058 182 V HN 0.497 nan 8.190 nan 0.000 0.440 183 P HA 0.266 nan 4.420 nan 0.000 0.275 183 P C 0.718 178.007 177.300 -0.020 0.000 1.266 183 P CA -0.154 62.931 63.100 -0.025 0.000 0.793 183 P CB 0.504 32.192 31.700 -0.021 0.000 1.074 184 S N -1.887 113.805 115.700 -0.013 0.000 2.595 184 S HA -0.072 4.402 4.470 0.006 0.000 0.235 184 S C 1.227 175.823 174.600 -0.007 0.000 0.974 184 S CA 0.972 59.166 58.200 -0.009 0.000 0.942 184 S CB -1.311 61.885 63.200 -0.006 0.000 0.766 184 S HN 0.461 nan 8.310 nan 0.000 0.536 185 S N 2.826 118.521 115.700 -0.009 0.000 2.370 185 S HA 0.182 4.655 4.470 0.006 0.000 0.214 185 S C -0.806 173.792 174.600 -0.004 0.000 1.033 185 S CA 0.149 58.345 58.200 -0.005 0.000 0.941 185 S CB -1.942 61.255 63.200 -0.006 0.000 0.886 185 S HN 0.377 nan 8.310 nan 0.000 0.521 186 P HA -0.082 nan 4.420 nan 0.000 0.213 186 P C 0.571 177.872 177.300 0.001 0.000 1.176 186 P CA 1.218 64.315 63.100 -0.004 0.000 0.919 186 P CB 0.059 31.751 31.700 -0.013 0.000 0.791 187 R N -0.406 120.092 120.500 -0.003 0.000 2.368 187 R HA 0.222 4.565 4.340 0.006 0.000 0.302 187 R C -1.773 174.530 176.300 0.005 0.000 1.002 187 R CA -1.734 54.369 56.100 0.005 0.000 0.929 187 R CB 0.274 30.576 30.300 0.002 0.000 1.073 187 R HN 0.148 nan 8.270 nan 0.000 0.464 188 P HA 0.142 nan 4.420 nan 0.000 0.267 188 P C 0.384 177.694 177.300 0.017 0.000 1.289 188 P CA 0.070 63.180 63.100 0.017 0.000 0.866 188 P CB 0.590 32.301 31.700 0.020 0.000 1.309 189 S N -0.122 115.585 115.700 0.012 0.000 2.365 189 S HA -0.139 4.335 4.470 0.006 0.000 0.225 189 S C 1.093 175.702 174.600 0.015 0.000 1.039 189 S CA 1.163 59.370 58.200 0.012 0.000 1.033 189 S CB -0.561 62.644 63.200 0.009 0.000 0.887 189 S HN 0.243 nan 8.310 nan 0.000 0.447 190 E N 2.453 122.662 120.200 0.015 0.000 2.249 190 E HA 0.210 4.563 4.350 0.006 0.000 0.280 190 E C -0.236 176.380 176.600 0.027 0.000 1.016 190 E CA -0.182 56.230 56.400 0.019 0.000 0.830 190 E CB 1.305 31.015 29.700 0.015 0.000 1.081 190 E HN 0.416 nan 8.360 nan 0.000 0.395 191 T N -0.279 114.295 114.554 0.033 0.000 2.919 191 T HA 0.303 4.657 4.350 0.006 0.000 0.302 191 T C 0.165 174.904 174.700 0.065 0.000 1.031 191 T CA -0.713 61.414 62.100 0.046 0.000 1.127 191 T CB 0.900 69.794 68.868 0.043 0.000 0.952 191 T HN 0.084 nan 8.240 nan 0.000 0.540 192 V N 3.526 123.494 119.914 0.089 0.000 2.444 192 V HA 0.507 4.631 4.120 0.006 0.000 0.294 192 V C -0.016 176.197 176.094 0.198 0.000 1.022 192 V CA -0.684 61.704 62.300 0.146 0.000 0.850 192 V CB 1.956 33.857 31.823 0.129 0.000 0.992 192 V HN 1.181 nan 8.190 nan 0.000 0.426 193 T N 3.743 118.424 114.554 0.213 0.000 2.812 193 T HA 0.351 4.704 4.350 0.006 0.000 0.282 193 T C -0.219 174.517 174.700 0.059 0.000 0.990 193 T CA -0.422 61.758 62.100 0.133 0.000 0.960 193 T CB 1.043 69.945 68.868 0.056 0.000 0.948 193 T HN 0.915 nan 8.240 nan 0.000 0.438 194 c N 3.134 121.637 118.600 -0.162 0.000 2.330 194 c HA 0.682 5.255 4.570 0.006 0.000 0.344 194 c C 0.011 173.854 174.090 -0.411 0.000 1.273 194 c CA -1.201 54.709 56.329 -0.698 0.000 1.879 194 c CB -1.174 40.619 42.510 -1.195 0.000 2.376 194 c HN 0.873 nan 8.230 nan 0.000 0.534 195 N N 2.148 120.603 118.700 -0.407 0.000 2.501 195 N HA 0.472 5.215 4.740 0.006 0.000 0.245 195 N C -0.725 174.636 175.510 -0.247 0.000 0.974 195 N CA -0.400 52.501 53.050 -0.248 0.000 0.941 195 N CB 1.769 40.152 38.487 -0.174 0.000 1.122 195 N HN 0.804 nan 8.380 nan 0.000 0.507 196 V N 1.523 121.314 119.914 -0.205 0.000 2.417 196 V HA 0.857 4.981 4.120 0.006 0.000 0.291 196 V C -0.630 175.383 176.094 -0.134 0.000 1.024 196 V CA -0.577 61.611 62.300 -0.185 0.000 0.861 196 V CB 0.834 32.538 31.823 -0.199 0.000 0.985 196 V HN 0.694 nan 8.190 nan 0.000 0.436 197 A N 5.437 128.185 122.820 -0.120 0.000 2.331 197 A HA 0.650 4.973 4.320 0.006 0.000 0.320 197 A C -0.626 176.924 177.584 -0.056 0.000 1.138 197 A CA -0.541 51.446 52.037 -0.083 0.000 0.790 197 A CB 0.822 19.772 19.000 -0.084 0.000 1.206 197 A HN 1.096 nan 8.150 nan 0.000 0.470 198 H N 4.462 123.449 119.070 -0.138 0.000 2.791 198 H HA 0.267 4.826 4.556 0.005 0.000 0.272 198 H C -2.298 172.985 175.328 -0.075 0.000 1.188 198 H CA -1.796 54.170 56.048 -0.136 0.000 1.436 198 H CB 1.650 31.325 29.762 -0.145 0.000 1.467 198 H HN 0.389 nan 8.280 nan 0.000 0.500 199 P HA -0.150 nan 4.420 nan 0.000 0.215 199 P C 1.348 178.491 177.300 -0.262 0.000 1.157 199 P CA 1.693 64.650 63.100 -0.240 0.000 0.874 199 P CB 0.188 31.771 31.700 -0.194 0.000 0.790 200 A N -0.447 122.108 122.820 -0.442 0.000 2.178 200 A HA -0.094 4.230 4.320 0.006 0.000 0.218 200 A C 1.752 179.288 177.584 -0.079 0.000 1.157 200 A CA 1.846 53.740 52.037 -0.238 0.000 0.689 200 A CB -1.132 17.737 19.000 -0.219 0.000 0.787 200 A HN 0.357 nan 8.150 nan 0.000 0.465 201 S N -2.942 112.723 115.700 -0.057 0.000 2.749 201 S HA 0.363 4.836 4.470 0.006 0.000 0.246 201 S C 0.527 175.161 174.600 0.057 0.000 1.023 201 S CA 0.553 58.824 58.200 0.118 0.000 1.012 201 S CB -0.028 63.383 63.200 0.350 0.000 0.942 201 S HN 0.530 nan 8.310 nan 0.000 0.531 202 S N 1.052 116.747 115.700 -0.008 0.000 3.319 202 S HA -0.159 4.314 4.470 0.006 0.000 0.319 202 S C 0.410 175.010 174.600 -0.000 0.000 1.236 202 S CA 1.279 59.472 58.200 -0.012 0.000 0.964 202 S CB -2.031 61.169 63.200 -0.000 0.000 1.040 202 S HN 0.812 nan 8.310 nan 0.000 0.620 203 T N 2.298 116.866 114.554 0.024 0.000 2.869 203 T HA 0.472 4.825 4.350 0.006 0.000 0.295 203 T C 0.193 174.887 174.700 -0.011 0.000 0.987 203 T CA -0.020 62.095 62.100 0.026 0.000 1.109 203 T CB 0.849 69.763 68.868 0.075 0.000 0.932 203 T HN 0.262 nan 8.240 nan 0.000 0.518 204 K N 2.298 122.681 120.400 -0.029 0.000 2.805 204 K HA 0.392 4.716 4.320 0.006 0.000 0.276 204 K C -1.568 175.001 176.600 -0.053 0.000 1.209 204 K CA -0.410 55.848 56.287 -0.049 0.000 1.065 204 K CB 1.304 33.777 32.500 -0.044 0.000 1.363 204 K HN 0.298 nan 8.250 nan 0.000 0.546 205 V N 1.313 121.185 119.914 -0.070 0.000 2.628 205 V HA 0.416 4.539 4.120 0.006 0.000 0.306 205 V C -0.305 175.733 176.094 -0.094 0.000 1.045 205 V CA -0.846 61.410 62.300 -0.074 0.000 0.905 205 V CB 2.019 33.793 31.823 -0.082 0.000 0.997 205 V HN 0.525 nan 8.190 nan 0.000 0.436 206 D N 2.752 123.106 120.400 -0.077 0.000 2.228 206 D HA 0.568 5.211 4.640 0.006 0.000 0.247 206 D C -0.514 175.747 176.300 -0.065 0.000 0.995 206 D CA -0.593 53.359 54.000 -0.081 0.000 0.903 206 D CB 2.088 42.856 40.800 -0.054 0.000 1.205 206 D HN 0.194 nan 8.370 nan 0.000 0.459 207 K N 1.503 121.864 120.400 -0.064 0.000 2.690 207 K HA 0.232 4.556 4.320 0.006 0.000 0.243 207 K C -0.796 175.818 176.600 0.024 0.000 0.982 207 K CA -0.497 55.776 56.287 -0.022 0.000 0.955 207 K CB 0.847 33.329 32.500 -0.030 0.000 1.185 207 K HN 0.215 nan 8.250 nan 0.000 0.467 208 K N 2.469 122.893 120.400 0.041 0.000 2.326 208 K HA 0.250 4.573 4.320 0.006 0.000 0.275 208 K C 0.054 176.710 176.600 0.094 0.000 1.018 208 K CA -0.536 55.793 56.287 0.070 0.000 0.962 208 K CB 0.635 33.167 32.500 0.053 0.000 0.953 208 K HN 0.267 nan 8.250 nan 0.000 0.475 209 I N 3.386 124.030 120.570 0.124 0.000 2.304 209 I HA 0.074 4.247 4.170 0.006 0.000 0.291 209 I C -0.507 175.661 176.117 0.084 0.000 1.018 209 I CA -0.236 61.138 61.300 0.123 0.000 1.260 209 I CB 1.279 39.376 38.000 0.161 0.000 1.390 209 I HN 0.192 nan 8.210 nan 0.000 0.475 210 V N 8.368 128.325 119.914 0.072 0.000 2.435 210 V HA 0.462 4.586 4.120 0.006 0.000 0.290 210 V C -2.107 174.015 176.094 0.047 0.000 1.030 210 V CA -1.944 60.388 62.300 0.053 0.000 0.881 210 V CB 1.284 33.136 31.823 0.048 0.000 0.983 210 V HN 0.566 nan 8.190 nan 0.000 0.445 211 P HA 0.119 nan 4.420 nan 0.000 0.264 211 P C 0.245 177.562 177.300 0.028 0.000 1.183 211 P CA 0.038 63.156 63.100 0.030 0.000 0.763 211 P CB 0.394 32.108 31.700 0.023 0.000 0.807 212 R N 0.000 120.516 120.500 0.026 0.000 2.786 212 R HA 0.000 4.343 4.340 0.006 0.000 0.208 212 R CA 0.000 56.114 56.100 0.023 0.000 0.921 212 R CB 0.000 30.312 30.300 0.020 0.000 0.687 212 R HN 0.000 nan 8.270 nan 0.000 0.535