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 1nc2_1_B DATA FIRST_RESID 2 DATA SEQUENCE VKLQESGPGL VQPSQSLSIT cTVSGFSLTD YGVHWVRQSP GKGLEWLGVI DATA SEQUENCE WSGGGTAYTA AFISRLNIYK DNSKNQVFFE MNSLQANDTA MYYcARRGSY DATA SEQUENCE PYNYFDVWGQ GTTVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPR 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.132 176.094 0.064 0.000 1.182 2 V CA 0.000 62.334 62.300 0.057 0.000 1.235 2 V CB 0.000 31.791 31.823 -0.053 0.000 1.184 3 K N 4.774 125.239 120.400 0.108 0.000 2.464 3 K HA 0.765 5.088 4.320 0.004 0.000 0.253 3 K C -1.680 174.972 176.600 0.087 0.000 0.933 3 K CA -0.904 55.426 56.287 0.071 0.000 0.801 3 K CB 2.900 35.415 32.500 0.025 0.000 1.271 3 K HN 0.406 nan 8.250 nan 0.000 0.430 4 L N 3.277 124.533 121.223 0.055 0.000 2.377 4 L HA 0.339 4.682 4.340 0.004 0.000 0.270 4 L C -0.545 176.315 176.870 -0.016 0.000 0.991 4 L CA -0.482 54.364 54.840 0.011 0.000 0.851 4 L CB 1.507 43.560 42.059 -0.010 0.000 1.218 4 L HN 0.585 nan 8.230 nan 0.000 0.420 5 Q N 2.778 122.556 119.800 -0.036 0.000 2.303 5 Q HA 0.340 4.683 4.340 0.004 0.000 0.257 5 Q C -0.526 175.457 176.000 -0.027 0.000 0.941 5 Q CA -0.291 55.496 55.803 -0.026 0.000 0.931 5 Q CB 2.332 31.053 28.738 -0.029 0.000 1.215 5 Q HN 0.524 nan 8.270 nan 0.000 0.437 6 E N 1.024 121.217 120.200 -0.011 0.000 2.222 6 E HA 0.242 4.595 4.350 0.004 0.000 0.272 6 E C -0.366 176.240 176.600 0.011 0.000 0.982 6 E CA -0.516 55.890 56.400 0.010 0.000 0.842 6 E CB 1.366 31.073 29.700 0.010 0.000 1.144 6 E HN 0.587 nan 8.360 nan 0.000 0.397 7 S N 0.689 116.406 115.700 0.029 0.000 2.584 7 S HA 0.288 4.761 4.470 0.004 0.000 0.270 7 S C 0.777 175.372 174.600 -0.008 0.000 1.346 7 S CA -0.617 57.591 58.200 0.014 0.000 1.018 7 S CB 0.959 64.178 63.200 0.031 0.000 0.899 7 S HN 0.625 nan 8.310 nan 0.000 0.542 8 G N 0.889 109.676 108.800 -0.021 0.000 2.744 8 G HA2 0.374 4.336 3.960 0.004 0.000 0.257 8 G HA3 0.374 4.336 3.960 0.004 0.000 0.257 8 G C -2.573 172.295 174.900 -0.053 0.000 1.244 8 G CA -1.153 43.923 45.100 -0.040 0.000 0.916 8 G HN 0.630 nan 8.290 nan 0.000 0.564 9 P HA 0.280 nan 4.420 nan 0.000 0.264 9 P C 0.142 177.391 177.300 -0.085 0.000 1.183 9 P CA 0.464 63.515 63.100 -0.082 0.000 0.763 9 P CB 0.903 32.541 31.700 -0.103 0.000 0.807 10 G N 2.462 111.213 108.800 -0.081 0.000 2.626 10 G HA2 0.514 4.477 3.960 0.004 0.000 0.304 10 G HA3 0.514 4.477 3.960 0.004 0.000 0.304 10 G C -1.726 173.134 174.900 -0.067 0.000 1.385 10 G CA -0.367 44.687 45.100 -0.076 0.000 0.957 10 G HN 0.486 nan 8.290 nan 0.000 0.504 11 L N 3.586 124.773 121.223 -0.060 0.000 2.272 11 L HA 0.756 5.098 4.340 0.004 0.000 0.289 11 L C -0.639 176.227 176.870 -0.008 0.000 1.032 11 L CA -0.590 54.229 54.840 -0.035 0.000 0.810 11 L CB 1.609 43.644 42.059 -0.039 0.000 1.205 11 L HN 0.266 nan 8.230 nan 0.000 0.422 12 V N 4.739 124.661 119.914 0.014 0.000 2.680 12 V HA 0.484 4.607 4.120 0.004 0.000 0.309 12 V C -0.230 175.892 176.094 0.047 0.000 1.052 12 V CA -0.760 61.551 62.300 0.020 0.000 0.908 12 V CB 1.780 33.608 31.823 0.009 0.000 1.001 12 V HN 0.742 nan 8.190 nan 0.000 0.431 13 Q N 3.488 123.312 119.800 0.040 0.000 2.235 13 Q HA 0.371 4.714 4.340 0.004 0.000 0.250 13 Q C -2.496 173.529 176.000 0.042 0.000 0.909 13 Q CA -1.791 54.041 55.803 0.049 0.000 0.910 13 Q CB 1.570 30.331 28.738 0.039 0.000 1.223 13 Q HN 0.450 nan 8.270 nan 0.000 0.432 14 P HA -0.096 nan 4.420 nan 0.000 0.264 14 P C -0.369 176.947 177.300 0.027 0.000 1.183 14 P CA 0.857 63.982 63.100 0.042 0.000 0.763 14 P CB 0.585 32.310 31.700 0.042 0.000 0.807 15 S N -1.026 114.688 115.700 0.022 0.000 2.596 15 S HA -0.187 4.285 4.470 0.004 0.000 0.260 15 S C 0.417 175.019 174.600 0.002 0.000 1.282 15 S CA 0.941 59.146 58.200 0.010 0.000 1.357 15 S CB -1.453 61.751 63.200 0.005 0.000 1.674 15 S HN 0.640 nan 8.310 nan 0.000 0.641 16 Q N 0.974 120.778 119.800 0.006 0.000 2.169 16 Q HA 0.629 4.972 4.340 0.004 0.000 0.234 16 Q C 0.443 176.437 176.000 -0.009 0.000 0.980 16 Q CA -0.041 55.759 55.803 -0.004 0.000 0.941 16 Q CB 1.129 29.867 28.738 -0.001 0.000 1.199 16 Q HN 0.503 nan 8.270 nan 0.000 0.496 17 S N -0.065 115.622 115.700 -0.022 0.000 2.693 17 S HA 0.642 5.114 4.470 0.004 0.000 0.276 17 S C -0.860 173.719 174.600 -0.035 0.000 1.192 17 S CA -0.766 57.414 58.200 -0.034 0.000 0.994 17 S CB 0.938 64.108 63.200 -0.050 0.000 1.012 17 S HN 0.422 nan 8.310 nan 0.000 0.550 18 L N 0.942 122.137 121.223 -0.046 0.000 2.386 18 L HA 0.785 5.127 4.340 0.004 0.000 0.271 18 L C -0.670 176.186 176.870 -0.024 0.000 0.993 18 L CA -0.088 54.724 54.840 -0.046 0.000 0.819 18 L CB 2.097 44.114 42.059 -0.069 0.000 1.294 18 L HN 0.855 nan 8.230 nan 0.000 0.414 19 S N 5.121 120.815 115.700 -0.010 0.000 2.594 19 S HA 0.830 5.303 4.470 0.004 0.000 0.296 19 S C -1.084 173.534 174.600 0.030 0.000 1.124 19 S CA -0.467 57.746 58.200 0.022 0.000 1.011 19 S CB 0.604 63.811 63.200 0.011 0.000 1.016 19 S HN 0.521 nan 8.310 nan 0.000 0.485 20 I N 3.187 123.787 120.570 0.050 0.000 2.582 20 I HA 0.375 4.548 4.170 0.004 0.000 0.292 20 I C -0.443 175.744 176.117 0.117 0.000 1.066 20 I CA -0.624 60.696 61.300 0.033 0.000 1.053 20 I CB 2.689 40.649 38.000 -0.066 0.000 1.241 20 I HN 0.403 nan 8.210 nan 0.000 0.421 21 T N 3.820 118.466 114.554 0.154 0.000 2.794 21 T HA 0.241 4.593 4.350 0.004 0.000 0.280 21 T C -0.828 173.938 174.700 0.111 0.000 0.987 21 T CA -0.340 61.821 62.100 0.101 0.000 0.993 21 T CB 1.257 70.178 68.868 0.089 0.000 0.939 21 T HN 0.629 nan 8.240 nan 0.000 0.449 22 c N 4.733 123.377 118.600 0.074 0.000 2.264 22 c HA 0.576 5.149 4.570 0.004 0.000 0.322 22 c C 0.372 174.372 174.090 -0.149 0.000 1.210 22 c CA -0.353 55.962 56.329 -0.023 0.000 1.539 22 c CB -1.348 41.098 42.510 -0.107 0.000 2.167 22 c HN 0.916 nan 8.230 nan 0.000 0.463 23 T N 5.976 120.453 114.554 -0.129 0.000 2.743 23 T HA 0.446 4.798 4.350 0.004 0.000 0.292 23 T C 0.100 174.706 174.700 -0.157 0.000 0.972 23 T CA -0.247 61.760 62.100 -0.155 0.000 0.967 23 T CB 0.838 69.642 68.868 -0.106 0.000 0.926 23 T HN 0.867 nan 8.240 nan 0.000 0.459 24 V N 1.791 121.562 119.914 -0.238 0.000 2.713 24 V HA 0.985 5.108 4.120 0.004 0.000 0.307 24 V C -0.221 175.666 176.094 -0.345 0.000 1.052 24 V CA -0.730 61.376 62.300 -0.323 0.000 0.967 24 V CB 1.722 33.167 31.823 -0.630 0.000 1.019 24 V HN 0.954 nan 8.190 nan 0.000 0.459 25 S N 1.343 116.879 115.700 -0.273 0.000 2.556 25 S HA 0.826 5.298 4.470 0.004 0.000 0.271 25 S C 0.472 175.042 174.600 -0.050 0.000 1.135 25 S CA 0.086 58.179 58.200 -0.179 0.000 0.858 25 S CB 1.216 64.363 63.200 -0.089 0.000 1.114 25 S HN 2.721 nan 8.310 nan 0.000 0.468 26 G N 0.439 109.224 108.800 -0.024 0.000 2.175 26 G HA2 -0.077 3.885 3.960 0.004 0.000 0.244 26 G HA3 -0.077 3.885 3.960 0.004 0.000 0.244 26 G C -0.165 174.838 174.900 0.171 0.000 0.982 26 G CA 0.502 45.646 45.100 0.074 0.000 0.641 26 G HN 2.052 nan 8.290 nan 0.000 0.527 27 F N -1.355 118.527 119.950 -0.114 0.000 2.773 27 F HA 0.812 5.342 4.527 0.004 0.000 0.314 27 F C -0.550 175.222 175.800 -0.047 0.000 1.160 27 F CA -0.775 57.159 58.000 -0.111 0.000 0.920 27 F CB 1.070 39.872 39.000 -0.330 0.000 1.323 27 F HN 0.420 nan 8.300 nan 0.000 0.457 28 S N 1.024 116.798 115.700 0.123 0.000 2.501 28 S HA 0.520 4.992 4.470 0.004 0.000 0.301 28 S C 0.416 175.105 174.600 0.148 0.000 1.096 28 S CA -0.844 57.359 58.200 0.005 0.000 1.063 28 S CB 1.295 64.537 63.200 0.071 0.000 1.042 28 S HN 0.822 nan 8.310 nan 0.000 0.494 29 L N 3.377 124.597 121.223 -0.005 0.000 2.456 29 L HA -0.025 4.318 4.340 0.004 0.000 0.224 29 L C 2.516 179.476 176.870 0.150 0.000 1.148 29 L CA 1.315 56.215 54.840 0.100 0.000 0.825 29 L CB -0.816 41.244 42.059 0.001 0.000 0.937 29 L HN 0.879 nan 8.230 nan 0.000 0.450 30 T N -5.379 109.248 114.554 0.121 0.000 3.055 30 T HA -0.071 4.282 4.350 0.004 0.000 0.265 30 T C 1.223 175.989 174.700 0.110 0.000 1.111 30 T CA 0.752 62.914 62.100 0.104 0.000 1.118 30 T CB -0.018 68.893 68.868 0.071 0.000 0.909 30 T HN 0.239 nan 8.240 nan 0.000 0.501 31 D N -0.678 119.822 120.400 0.165 0.000 2.423 31 D HA 0.197 4.840 4.640 0.004 0.000 0.212 31 D C -0.409 175.860 176.300 -0.051 0.000 1.060 31 D CA 0.282 54.320 54.000 0.063 0.000 0.872 31 D CB 0.396 41.246 40.800 0.083 0.000 1.012 31 D HN 0.413 nan 8.370 nan 0.000 0.503 32 Y N 0.296 120.691 120.300 0.159 0.000 2.524 32 Y HA 0.555 5.108 4.550 0.004 0.000 0.344 32 Y C 0.944 176.948 175.900 0.172 0.000 1.012 32 Y CA -1.057 57.130 58.100 0.146 0.000 1.068 32 Y CB 1.951 40.496 38.460 0.142 0.000 1.249 32 Y HN -0.264 nan 8.280 nan 0.000 0.468 33 G N 0.637 109.633 108.800 0.326 0.000 2.389 33 G HA2 0.540 4.503 3.960 0.004 0.000 0.317 33 G HA3 0.540 4.503 3.960 0.004 0.000 0.317 33 G C -1.600 173.414 174.900 0.190 0.000 1.137 33 G CA -0.539 44.715 45.100 0.258 0.000 0.870 33 G HN 0.417 nan 8.290 nan 0.000 0.496 34 V N 3.118 123.057 119.914 0.040 0.000 2.444 34 V HA 0.343 4.466 4.120 0.004 0.000 0.294 34 V C -0.424 175.575 176.094 -0.159 0.000 1.022 34 V CA -0.821 61.465 62.300 -0.023 0.000 0.850 34 V CB 1.099 32.895 31.823 -0.044 0.000 0.992 34 V HN 0.746 nan 8.190 nan 0.000 0.426 35 H N 2.536 121.506 119.070 -0.166 0.000 2.483 35 H HA 0.388 4.946 4.556 0.004 0.000 0.338 35 H C -1.392 173.700 175.328 -0.393 0.000 1.152 35 H CA -0.406 55.572 56.048 -0.116 0.000 1.264 35 H CB 1.925 31.808 29.762 0.202 0.000 1.510 35 H HN 0.575 nan 8.280 nan 0.000 0.530 36 W N 1.355 122.556 121.300 -0.164 0.000 2.600 36 W HA 0.465 5.128 4.660 0.004 0.000 0.325 36 W C -0.920 175.464 176.519 -0.224 0.000 1.034 36 W CA -0.395 56.859 57.345 -0.151 0.000 1.226 36 W CB 1.540 30.996 29.460 -0.008 0.000 1.379 36 W HN 0.164 nan 8.180 nan 0.000 0.466 37 V N 3.747 123.721 119.914 0.100 0.000 2.925 37 V HA 0.645 4.768 4.120 0.004 0.000 0.311 37 V C -0.374 175.797 176.094 0.129 0.000 1.104 37 V CA -1.448 60.915 62.300 0.105 0.000 0.954 37 V CB 2.121 34.058 31.823 0.190 0.000 1.022 37 V HN 0.578 nan 8.190 nan 0.000 0.427 38 R N 2.337 122.829 120.500 -0.012 0.000 2.854 38 R HA 0.845 5.188 4.340 0.004 0.000 0.271 38 R C -1.133 175.158 176.300 -0.015 0.000 0.994 38 R CA -0.926 55.059 56.100 -0.192 0.000 0.945 38 R CB 2.400 32.254 30.300 -0.744 0.000 1.194 38 R HN 0.663 nan 8.270 nan 0.000 0.476 39 Q N 1.820 121.624 119.800 0.006 0.000 2.294 39 Q HA 0.301 4.644 4.340 0.004 0.000 0.264 39 Q C -1.335 174.679 176.000 0.023 0.000 0.992 39 Q CA -0.466 55.373 55.803 0.058 0.000 0.747 39 Q CB 2.296 31.121 28.738 0.144 0.000 1.262 39 Q HN 0.802 nan 8.270 nan 0.000 0.452 40 S N 4.009 119.723 115.700 0.024 0.000 2.603 40 S HA 0.179 4.651 4.470 0.004 0.000 0.268 40 S C -1.815 172.819 174.600 0.056 0.000 1.317 40 S CA -0.938 57.288 58.200 0.043 0.000 1.012 40 S CB 0.821 64.055 63.200 0.058 0.000 0.926 40 S HN 0.616 nan 8.310 nan 0.000 0.539 41 P HA 0.021 nan 4.420 nan 0.000 0.218 41 P C 0.702 178.039 177.300 0.062 0.000 1.149 41 P CA 0.757 63.901 63.100 0.072 0.000 0.817 41 P CB 0.053 31.808 31.700 0.091 0.000 0.785 42 G N -1.240 107.596 108.800 0.061 0.000 4.486 42 G HA2 0.301 4.264 3.960 0.004 0.000 0.306 42 G HA3 0.301 4.264 3.960 0.004 0.000 0.306 42 G C -0.006 174.923 174.900 0.047 0.000 1.331 42 G CA -0.040 45.092 45.100 0.052 0.000 1.113 42 G HN 0.088 nan 8.290 nan 0.000 0.594 43 K N -1.252 119.174 120.400 0.043 0.000 2.644 43 K HA 0.533 4.856 4.320 0.004 0.000 0.284 43 K C -0.104 176.513 176.600 0.029 0.000 1.023 43 K CA -0.466 55.844 56.287 0.040 0.000 0.809 43 K CB 0.750 33.281 32.500 0.051 0.000 1.504 43 K HN 0.211 nan 8.250 nan 0.000 0.365 44 G N 0.366 109.181 108.800 0.026 0.000 2.940 44 G HA2 0.481 4.444 3.960 0.004 0.000 0.164 44 G HA3 0.481 4.444 3.960 0.004 0.000 0.164 44 G C -0.774 174.137 174.900 0.019 0.000 1.326 44 G CA -0.809 44.296 45.100 0.009 0.000 1.020 44 G HN 0.335 nan 8.290 nan 0.000 0.586 45 L N 0.460 121.689 121.223 0.010 0.000 2.349 45 L HA 0.425 4.768 4.340 0.004 0.000 0.275 45 L C 0.035 176.952 176.870 0.078 0.000 1.115 45 L CA -0.122 54.740 54.840 0.037 0.000 0.820 45 L CB 1.355 43.423 42.059 0.015 0.000 1.135 45 L HN 0.530 nan 8.230 nan 0.000 0.445 46 E N 2.531 122.789 120.200 0.096 0.000 2.216 46 E HA 0.144 4.496 4.350 0.004 0.000 0.260 46 E C -1.550 175.149 176.600 0.164 0.000 0.880 46 E CA -0.752 55.725 56.400 0.129 0.000 0.765 46 E CB 1.241 31.000 29.700 0.098 0.000 1.174 46 E HN 0.468 nan 8.360 nan 0.000 0.417 47 W N 6.146 127.463 121.300 0.028 0.000 2.238 47 W HA 0.226 4.889 4.660 0.005 0.000 0.321 47 W C -0.310 176.210 176.519 0.002 0.000 1.293 47 W CA -0.091 57.282 57.345 0.046 0.000 1.204 47 W CB 0.632 30.143 29.460 0.085 0.000 1.167 47 W HN 0.667 nan 8.180 nan 0.000 0.553 48 L N 4.576 125.523 121.223 -0.460 0.000 2.435 48 L HA 0.575 4.917 4.340 0.004 0.000 0.195 48 L C 1.226 177.632 176.870 -0.773 0.000 1.072 48 L CA 0.504 55.020 54.840 -0.540 0.000 0.833 48 L CB -0.534 41.356 42.059 -0.282 0.000 1.081 48 L HN 0.598 nan 8.230 nan 0.000 0.485 49 G N -0.969 107.075 108.800 -1.260 0.000 2.488 49 G HA2 0.477 4.439 3.960 0.004 0.000 0.301 49 G HA3 0.477 4.439 3.960 0.004 0.000 0.301 49 G C -2.229 172.089 174.900 -0.970 0.000 1.339 49 G CA -0.110 44.211 45.100 -1.297 0.000 0.803 49 G HN -0.185 nan 8.290 nan 0.000 0.482 50 V N -0.553 118.906 119.914 -0.758 0.000 3.147 50 V HA 0.778 4.901 4.120 0.004 0.000 0.299 50 V C -1.688 173.979 176.094 -0.712 0.000 1.302 50 V CA -0.794 61.130 62.300 -0.628 0.000 1.015 50 V CB 1.990 33.356 31.823 -0.762 0.000 1.086 50 V HN 1.130 nan 8.190 nan 0.000 0.437 51 I N 5.581 125.864 120.570 -0.478 0.000 2.411 51 I HA 0.518 4.690 4.170 0.004 0.000 0.284 51 I C -0.581 175.409 176.117 -0.213 0.000 1.012 51 I CA -0.293 60.813 61.300 -0.323 0.000 1.119 51 I CB 0.697 38.659 38.000 -0.064 0.000 1.261 51 I HN 0.664 nan 8.210 nan 0.000 0.448 52 W N 4.601 125.890 121.300 -0.019 0.000 2.049 52 W HA 0.115 4.778 4.660 0.004 0.000 0.356 52 W C 1.818 178.356 176.519 0.030 0.000 1.323 52 W CA -0.107 57.236 57.345 -0.003 0.000 1.336 52 W CB 0.253 29.710 29.460 -0.004 0.000 1.176 52 W HN 0.710 nan 8.180 nan 0.000 0.623 53 S N 0.429 116.308 115.700 0.299 0.000 2.380 53 S HA -0.208 4.265 4.470 0.004 0.000 0.229 53 S C 1.798 176.490 174.600 0.155 0.000 1.043 53 S CA 1.709 60.019 58.200 0.184 0.000 1.038 53 S CB -1.047 62.221 63.200 0.114 0.000 0.872 53 S HN 0.646 nan 8.310 nan 0.000 0.456 54 G N 0.067 108.967 108.800 0.167 0.000 2.848 54 G HA2 0.398 4.361 3.960 0.004 0.000 0.208 54 G HA3 0.398 4.361 3.960 0.004 0.000 0.208 54 G C 1.085 176.075 174.900 0.149 0.000 1.152 54 G CA 0.129 45.310 45.100 0.135 0.000 0.789 54 G HN 1.486 nan 8.290 nan 0.000 0.531 55 G N -1.372 107.533 108.800 0.176 0.000 2.213 55 G HA2 -0.041 3.922 3.960 0.004 0.000 0.226 55 G HA3 -0.041 3.922 3.960 0.004 0.000 0.226 55 G C 0.822 175.818 174.900 0.159 0.000 0.992 55 G CA 0.194 45.384 45.100 0.150 0.000 0.632 55 G HN 1.105 nan 8.290 nan 0.000 0.511 56 G N 0.380 109.329 108.800 0.247 0.000 2.544 56 G HA2 0.614 4.576 3.960 0.004 0.000 0.242 56 G HA3 0.614 4.576 3.960 0.004 0.000 0.242 56 G C 0.369 175.314 174.900 0.075 0.000 1.247 56 G CA 1.294 46.576 45.100 0.304 0.000 0.840 56 G HN 1.439 nan 8.290 nan 0.000 0.578 57 T N -2.157 112.347 114.554 -0.083 0.000 2.916 57 T HA 0.817 5.170 4.350 0.004 0.000 0.292 57 T C -0.444 173.927 174.700 -0.549 0.000 1.064 57 T CA -0.328 61.479 62.100 -0.489 0.000 1.011 57 T CB 2.262 70.962 68.868 -0.280 0.000 1.152 57 T HN 1.681 nan 8.240 nan 0.000 0.510 58 A N 0.898 123.227 122.820 -0.819 0.000 2.547 58 A HA 0.766 5.088 4.320 0.004 0.000 0.297 58 A C -2.019 175.282 177.584 -0.472 0.000 1.056 58 A CA -0.955 50.890 52.037 -0.319 0.000 0.688 58 A CB 1.071 20.052 19.000 -0.031 0.000 1.282 58 A HN 0.816 nan 8.150 nan 0.000 0.400 59 Y N -0.431 119.988 120.300 0.199 0.000 2.609 59 Y HA 0.576 5.128 4.550 0.004 0.000 0.342 59 Y C 0.702 176.835 175.900 0.388 0.000 1.058 59 Y CA -0.691 57.492 58.100 0.138 0.000 1.055 59 Y CB 2.017 40.518 38.460 0.068 0.000 1.292 59 Y HN 0.553 nan 8.280 nan 0.000 0.476 60 T N 1.679 116.569 114.554 0.560 0.000 2.834 60 T HA 0.247 4.600 4.350 0.004 0.000 0.298 60 T C 1.238 176.236 174.700 0.497 0.000 0.966 60 T CA 0.448 62.895 62.100 0.579 0.000 1.141 60 T CB 1.019 70.238 68.868 0.584 0.000 0.905 60 T HN 0.870 nan 8.240 nan 0.000 0.535 61 A N 4.200 127.235 122.820 0.357 0.000 1.923 61 A HA -0.238 4.085 4.320 0.004 0.000 0.222 61 A C 2.508 180.192 177.584 0.167 0.000 1.258 61 A CA 2.396 54.574 52.037 0.236 0.000 0.670 61 A CB -1.183 17.921 19.000 0.173 0.000 0.834 61 A HN 0.983 nan 8.150 nan 0.000 0.470 62 A N -2.460 120.444 122.820 0.141 0.000 2.178 62 A HA 0.143 4.466 4.320 0.004 0.000 0.218 62 A C 1.598 178.999 177.584 -0.305 0.000 1.157 62 A CA 1.328 53.303 52.037 -0.103 0.000 0.689 62 A CB -0.617 18.255 19.000 -0.214 0.000 0.787 62 A HN 0.537 nan 8.150 nan 0.000 0.465 63 F N -1.137 118.848 119.950 0.059 0.000 2.721 63 F HA 0.275 4.805 4.527 0.004 0.000 0.301 63 F C 1.677 177.410 175.800 -0.112 0.000 1.096 63 F CA -0.405 57.597 58.000 0.002 0.000 1.308 63 F CB -0.162 38.870 39.000 0.054 0.000 1.086 63 F HN 0.083 nan 8.300 nan 0.000 0.587 64 I N -0.470 120.121 120.570 0.035 0.000 2.145 64 I HA -0.392 3.781 4.170 0.004 0.000 0.244 64 I C 2.167 178.171 176.117 -0.189 0.000 1.075 64 I CA 1.691 62.919 61.300 -0.120 0.000 1.332 64 I CB -0.581 37.408 38.000 -0.018 0.000 1.033 64 I HN 0.027 nan 8.210 nan 0.000 0.410 65 S N -0.126 115.503 115.700 -0.119 0.000 2.496 65 S HA -0.042 4.430 4.470 0.004 0.000 0.224 65 S C 1.736 176.261 174.600 -0.126 0.000 0.996 65 S CA 0.638 58.767 58.200 -0.118 0.000 0.927 65 S CB -0.094 63.055 63.200 -0.085 0.000 0.774 65 S HN 0.520 nan 8.310 nan 0.000 0.524 66 R N 0.105 120.536 120.500 -0.114 0.000 2.335 66 R HA 0.368 4.711 4.340 0.004 0.000 0.210 66 R C -0.082 176.142 176.300 -0.126 0.000 0.892 66 R CA -0.167 55.876 56.100 -0.094 0.000 1.048 66 R CB -0.007 30.262 30.300 -0.051 0.000 1.067 66 R HN 0.231 nan 8.270 nan 0.000 0.524 67 L N 1.394 122.506 121.223 -0.185 0.000 2.385 67 L HA 0.560 4.903 4.340 0.004 0.000 0.273 67 L C -1.815 174.774 176.870 -0.469 0.000 0.990 67 L CA -0.769 53.885 54.840 -0.310 0.000 0.821 67 L CB 2.122 44.086 42.059 -0.159 0.000 1.279 67 L HN 0.105 nan 8.230 nan 0.000 0.412 68 N N 4.071 122.547 118.700 -0.373 0.000 2.235 68 N HA 0.678 5.421 4.740 0.004 0.000 0.293 68 N C -1.800 173.687 175.510 -0.038 0.000 1.083 68 N CA -0.343 52.604 53.050 -0.171 0.000 0.801 68 N CB 1.800 40.219 38.487 -0.115 0.000 1.559 68 N HN 0.592 nan 8.380 nan 0.000 0.472 69 I N 3.603 124.303 120.570 0.217 0.000 2.447 69 I HA 0.408 4.580 4.170 0.004 0.000 0.287 69 I C -1.045 175.242 176.117 0.283 0.000 1.023 69 I CA -0.816 60.565 61.300 0.135 0.000 1.083 69 I CB 1.099 39.135 38.000 0.061 0.000 1.245 69 I HN 0.614 nan 8.210 nan 0.000 0.434 70 Y N 4.977 125.356 120.300 0.131 0.000 2.669 70 Y HA 0.836 5.389 4.550 0.004 0.000 0.335 70 Y C -1.149 174.911 175.900 0.267 0.000 1.116 70 Y CA -1.196 57.003 58.100 0.165 0.000 1.081 70 Y CB 1.541 40.077 38.460 0.126 0.000 1.297 70 Y HN 0.513 nan 8.280 nan 0.000 0.484 71 K N -0.083 120.487 120.400 0.283 0.000 2.499 71 K HA 0.484 4.807 4.320 0.004 0.000 0.277 71 K C -2.189 174.577 176.600 0.277 0.000 1.025 71 K CA -0.908 55.485 56.287 0.177 0.000 0.900 71 K CB 2.395 34.936 32.500 0.067 0.000 1.494 71 K HN 0.675 nan 8.250 nan 0.000 0.442 72 D N 0.622 121.145 120.400 0.205 0.000 2.421 72 D HA 0.237 4.879 4.640 0.004 0.000 0.254 72 D C -0.302 176.043 176.300 0.076 0.000 1.238 72 D CA -0.406 53.710 54.000 0.194 0.000 0.919 72 D CB 1.132 42.108 40.800 0.294 0.000 1.152 72 D HN 0.586 nan 8.370 nan 0.000 0.552 73 N N 0.997 119.735 118.700 0.064 0.000 2.149 73 N HA -0.182 4.561 4.740 0.004 0.000 0.188 73 N C 1.750 177.263 175.510 0.006 0.000 1.019 73 N CA 1.491 54.557 53.050 0.026 0.000 0.857 73 N CB 0.007 38.520 38.487 0.043 0.000 0.997 73 N HN 0.526 nan 8.380 nan 0.000 0.426 74 S N -0.032 115.683 115.700 0.025 0.000 2.453 74 S HA 0.038 4.510 4.470 0.004 0.000 0.231 74 S C 1.496 176.098 174.600 0.003 0.000 1.005 74 S CA 0.706 58.914 58.200 0.015 0.000 0.949 74 S CB 0.009 63.225 63.200 0.027 0.000 0.774 74 S HN 0.236 nan 8.310 nan 0.000 0.510 75 K N 0.630 121.036 120.400 0.011 0.000 2.358 75 K HA 0.241 4.564 4.320 0.004 0.000 0.197 75 K C -0.219 176.343 176.600 -0.063 0.000 1.025 75 K CA -0.086 56.201 56.287 -0.001 0.000 1.104 75 K CB 0.065 32.599 32.500 0.058 0.000 0.855 75 K HN 0.153 nan 8.250 nan 0.000 0.531 76 N N 2.529 121.172 118.700 -0.094 0.000 2.727 76 N HA -0.190 4.553 4.740 0.004 0.000 0.249 76 N C -1.178 174.197 175.510 -0.224 0.000 1.048 76 N CA 1.082 54.027 53.050 -0.176 0.000 0.714 76 N CB -0.911 37.447 38.487 -0.216 0.000 0.959 76 N HN 0.433 nan 8.380 nan 0.000 0.544 77 Q N -0.664 118.989 119.800 -0.246 0.000 2.356 77 Q HA 0.658 5.000 4.340 0.004 0.000 0.270 77 Q C -0.613 175.003 176.000 -0.641 0.000 1.058 77 Q CA -0.750 54.775 55.803 -0.462 0.000 0.802 77 Q CB 2.649 31.042 28.738 -0.575 0.000 1.303 77 Q HN -0.006 nan 8.270 nan 0.000 0.444 78 V N 2.817 122.365 119.914 -0.610 0.000 2.513 78 V HA 0.539 4.661 4.120 0.004 0.000 0.299 78 V C -1.053 174.707 176.094 -0.557 0.000 1.035 78 V CA -0.592 61.476 62.300 -0.387 0.000 0.889 78 V CB 1.060 32.901 31.823 0.031 0.000 0.988 78 V HN 0.577 nan 8.190 nan 0.000 0.440 79 F N 4.259 124.091 119.950 -0.196 0.000 2.467 79 F HA 0.566 5.095 4.527 0.004 0.000 0.336 79 F C -0.443 175.141 175.800 -0.360 0.000 1.123 79 F CA -0.573 57.216 58.000 -0.353 0.000 0.964 79 F CB 1.617 40.108 39.000 -0.849 0.000 1.136 79 F HN 0.432 nan 8.300 nan 0.000 0.447 80 F N 2.925 122.578 119.950 -0.495 0.000 2.436 80 F HA 0.580 5.109 4.527 0.004 0.000 0.340 80 F C -0.649 174.917 175.800 -0.390 0.000 1.113 80 F CA -0.306 57.199 58.000 -0.825 0.000 1.022 80 F CB 0.954 38.889 39.000 -1.775 0.000 1.128 80 F HN 0.504 nan 8.300 nan 0.000 0.466 81 E N 7.278 127.087 120.200 -0.651 0.000 2.281 81 E HA 0.311 4.663 4.350 0.004 0.000 0.266 81 E C -1.317 174.923 176.600 -0.599 0.000 0.893 81 E CA -0.665 55.485 56.400 -0.416 0.000 0.798 81 E CB 2.255 31.884 29.700 -0.119 0.000 1.245 81 E HN 0.711 nan 8.360 nan 0.000 0.410 82 M N 3.334 122.647 119.600 -0.478 0.000 2.395 82 M HA 0.401 4.884 4.480 0.004 0.000 0.307 82 M C -1.401 174.817 176.300 -0.137 0.000 1.091 82 M CA -0.601 54.503 55.300 -0.327 0.000 0.919 82 M CB 1.403 33.847 32.600 -0.260 0.000 1.662 82 M HN 0.536 nan 8.290 nan 0.000 0.440 83 N N 0.656 119.297 118.700 -0.098 0.000 2.525 83 N HA 0.602 5.344 4.740 0.004 0.000 0.288 83 N C -1.010 174.484 175.510 -0.025 0.000 1.242 83 N CA -0.567 52.446 53.050 -0.060 0.000 0.905 83 N CB 1.393 39.837 38.487 -0.072 0.000 1.258 83 N HN 0.658 nan 8.380 nan 0.000 0.551 84 S N -1.119 114.570 115.700 -0.019 0.000 3.631 84 S HA -0.128 4.345 4.470 0.004 0.000 0.366 84 S C -0.153 174.459 174.600 0.020 0.000 0.993 84 S CA -0.034 58.162 58.200 -0.006 0.000 1.167 84 S CB -1.680 61.507 63.200 -0.021 0.000 0.909 84 S HN 0.482 nan 8.310 nan 0.000 0.478 85 L N 1.030 122.273 121.223 0.034 0.000 2.456 85 L HA 0.231 4.573 4.340 0.004 0.000 0.272 85 L C 0.922 177.831 176.870 0.065 0.000 1.189 85 L CA 0.846 55.727 54.840 0.067 0.000 0.846 85 L CB 0.188 42.286 42.059 0.065 0.000 1.111 85 L HN 0.447 nan 8.230 nan 0.000 0.475 86 Q N 0.854 120.706 119.800 0.087 0.000 2.496 86 Q HA 0.409 4.751 4.340 0.004 0.000 0.286 86 Q C 0.712 176.771 176.000 0.099 0.000 1.103 86 Q CA -0.418 55.432 55.803 0.077 0.000 0.813 86 Q CB 1.716 30.492 28.738 0.063 0.000 1.444 86 Q HN 0.673 nan 8.270 nan 0.000 0.443 87 A N 1.545 124.418 122.820 0.089 0.000 1.927 87 A HA -0.271 4.052 4.320 0.004 0.000 0.220 87 A C 1.216 178.869 177.584 0.115 0.000 1.185 87 A CA 2.501 54.599 52.037 0.101 0.000 0.639 87 A CB -0.790 18.261 19.000 0.084 0.000 0.820 87 A HN 0.816 nan 8.150 nan 0.000 0.451 88 N N -0.330 118.436 118.700 0.109 0.000 2.571 88 N HA -0.044 4.699 4.740 0.004 0.000 0.189 88 N C 0.230 175.836 175.510 0.160 0.000 1.154 88 N CA 1.094 54.217 53.050 0.120 0.000 0.907 88 N CB -0.342 38.206 38.487 0.102 0.000 0.977 88 N HN 0.419 nan 8.380 nan 0.000 0.449 89 D N -0.323 120.190 120.400 0.188 0.000 2.339 89 D HA 0.005 4.647 4.640 0.004 0.000 0.217 89 D C -0.270 176.211 176.300 0.301 0.000 1.050 89 D CA 0.334 54.498 54.000 0.274 0.000 0.856 89 D CB -0.028 40.948 40.800 0.293 0.000 0.922 89 D HN 0.166 nan 8.370 nan 0.000 0.518 90 T N 1.541 116.223 114.554 0.213 0.000 2.817 90 T HA 0.425 4.778 4.350 0.004 0.000 0.295 90 T C 0.228 175.034 174.700 0.177 0.000 0.958 90 T CA 0.066 62.285 62.100 0.198 0.000 1.157 90 T CB 0.856 69.819 68.868 0.158 0.000 0.898 90 T HN 0.146 nan 8.240 nan 0.000 0.536 91 A N 4.139 127.083 122.820 0.207 0.000 2.483 91 A HA 0.653 4.975 4.320 0.004 0.000 0.294 91 A C -1.379 176.248 177.584 0.073 0.000 1.077 91 A CA -0.852 51.223 52.037 0.064 0.000 0.633 91 A CB 1.046 19.947 19.000 -0.166 0.000 1.318 91 A HN 0.572 nan 8.150 nan 0.000 0.455 92 M N 1.426 120.985 119.600 -0.069 0.000 2.088 92 M HA 0.408 4.890 4.480 0.004 0.000 0.346 92 M C -1.732 174.336 176.300 -0.386 0.000 1.111 92 M CA -0.005 55.191 55.300 -0.173 0.000 1.017 92 M CB 0.211 32.711 32.600 -0.166 0.000 1.568 92 M HN 0.619 nan 8.290 nan 0.000 0.445 93 Y N 3.576 123.644 120.300 -0.386 0.000 2.330 93 Y HA 0.454 5.006 4.550 0.004 0.000 0.336 93 Y C -0.746 174.911 175.900 -0.404 0.000 1.036 93 Y CA -0.279 57.648 58.100 -0.288 0.000 1.125 93 Y CB 0.987 39.268 38.460 -0.298 0.000 1.194 93 Y HN 0.447 nan 8.280 nan 0.000 0.469 94 Y N 1.088 121.451 120.300 0.106 0.000 2.499 94 Y HA 0.589 5.141 4.550 0.004 0.000 0.347 94 Y C -0.204 175.500 175.900 -0.326 0.000 0.987 94 Y CA -1.601 56.497 58.100 -0.002 0.000 1.044 94 Y CB 1.440 40.008 38.460 0.179 0.000 1.245 94 Y HN 0.683 nan 8.280 nan 0.000 0.461 95 c N 0.554 118.852 118.600 -0.502 0.000 2.376 95 c HA 1.017 5.589 4.570 0.004 0.000 0.335 95 c C -0.115 173.597 174.090 -0.631 0.000 1.229 95 c CA -0.808 54.862 56.329 -1.098 0.000 1.867 95 c CB 0.191 41.753 42.510 -1.580 0.000 2.319 95 c HN 1.015 nan 8.230 nan 0.000 0.515 96 A N 3.470 125.888 122.820 -0.671 0.000 2.422 96 A HA 0.822 5.145 4.320 0.004 0.000 0.302 96 A C -0.295 177.100 177.584 -0.313 0.000 1.041 96 A CA -0.648 50.956 52.037 -0.723 0.000 0.708 96 A CB 1.046 19.110 19.000 -1.560 0.000 1.257 96 A HN 1.136 nan 8.150 nan 0.000 0.414 97 R N 1.766 122.121 120.500 -0.242 0.000 2.531 97 R HA 0.721 5.064 4.340 0.004 0.000 0.273 97 R C -0.655 175.632 176.300 -0.021 0.000 1.070 97 R CA -0.239 55.792 56.100 -0.115 0.000 1.112 97 R CB 0.863 30.908 30.300 -0.424 0.000 1.049 97 R HN 0.775 nan 8.270 nan 0.000 0.508 98 R N 1.841 122.415 120.500 0.123 0.000 2.523 98 R HA 0.319 4.661 4.340 0.004 0.000 0.278 98 R C -1.019 175.370 176.300 0.148 0.000 1.150 98 R CA -0.333 55.795 56.100 0.047 0.000 0.987 98 R CB 1.736 31.914 30.300 -0.204 0.000 1.232 98 R HN 0.944 nan 8.270 nan 0.000 0.424 99 G N 1.066 109.894 108.800 0.047 0.000 2.537 99 G HA2 0.382 4.345 3.960 0.004 0.000 0.297 99 G HA3 0.382 4.345 3.960 0.004 0.000 0.297 99 G C -0.727 174.059 174.900 -0.189 0.000 1.310 99 G CA -0.526 44.455 45.100 -0.199 0.000 1.027 99 G HN 0.523 nan 8.290 nan 0.000 0.505 100 S N -1.589 113.984 115.700 -0.211 0.000 2.672 100 S HA 0.311 4.783 4.470 0.004 0.000 0.276 100 S C -0.503 173.995 174.600 -0.170 0.000 1.207 100 S CA -0.401 57.708 58.200 -0.151 0.000 1.002 100 S CB 1.054 64.179 63.200 -0.126 0.000 0.998 100 S HN 0.459 nan 8.310 nan 0.000 0.542 101 Y N 4.101 124.254 120.300 -0.245 0.000 2.904 101 Y HA 0.068 4.621 4.550 0.005 0.000 0.336 101 Y C -1.225 174.452 175.900 -0.371 0.000 1.263 101 Y CA -0.998 56.927 58.100 -0.293 0.000 1.547 101 Y CB 0.479 38.811 38.460 -0.214 0.000 1.272 101 Y HN 0.409 nan 8.280 nan 0.000 0.596 102 P HA 0.013 nan 4.420 nan 0.000 0.257 102 P C -0.639 176.002 177.300 -1.098 0.000 1.325 102 P CA 0.748 62.938 63.100 -1.517 0.000 0.850 102 P CB -0.218 30.617 31.700 -1.442 0.000 1.324 103 Y N 0.932 120.854 120.300 -0.629 0.000 2.625 103 Y HA 0.127 4.679 4.550 0.004 0.000 0.285 103 Y C 1.183 176.418 175.900 -1.109 0.000 1.168 103 Y CA -0.902 56.660 58.100 -0.897 0.000 1.250 103 Y CB -0.414 37.797 38.460 -0.414 0.000 1.130 103 Y HN 0.016 nan 8.280 nan 0.000 0.526 104 N N 1.214 119.464 118.700 -0.749 0.000 3.178 104 N HA -0.006 4.737 4.740 0.004 0.000 0.300 104 N C -1.269 174.024 175.510 -0.361 0.000 1.242 104 N CA 0.099 52.884 53.050 -0.440 0.000 1.192 104 N CB -1.060 37.307 38.487 -0.201 0.000 1.463 104 N HN 0.320 nan 8.380 nan 0.000 0.539 105 Y N -2.684 117.564 120.300 -0.087 0.000 2.571 105 Y HA 0.517 5.070 4.550 0.004 0.000 0.341 105 Y C -0.878 174.956 175.900 -0.110 0.000 1.076 105 Y CA -2.357 55.702 58.100 -0.068 0.000 1.029 105 Y CB 0.230 38.721 38.460 0.052 0.000 1.308 105 Y HN -0.097 nan 8.280 nan 0.000 0.461 106 F N 3.133 123.248 119.950 0.274 0.000 2.661 106 F HA 0.157 4.687 4.527 0.004 0.000 0.356 106 F C 1.071 177.069 175.800 0.331 0.000 1.244 106 F CA -0.522 57.588 58.000 0.182 0.000 1.290 106 F CB -0.111 39.024 39.000 0.224 0.000 1.677 106 F HN 0.669 nan 8.300 nan 0.000 0.649 107 D N -0.118 120.516 120.400 0.390 0.000 2.091 107 D HA -0.089 4.553 4.640 0.004 0.000 0.199 107 D C 0.468 176.919 176.300 0.251 0.000 0.980 107 D CA 1.079 55.230 54.000 0.251 0.000 0.831 107 D CB -0.204 40.682 40.800 0.143 0.000 0.987 107 D HN 0.156 nan 8.370 nan 0.000 0.460 108 V N 0.027 120.036 119.914 0.159 0.000 2.513 108 V HA 0.410 4.532 4.120 0.004 0.000 0.299 108 V C -1.000 175.189 176.094 0.157 0.000 1.035 108 V CA -0.960 61.429 62.300 0.149 0.000 0.889 108 V CB 1.606 33.413 31.823 -0.026 0.000 0.988 108 V HN 0.128 nan 8.190 nan 0.000 0.440 109 W N 1.479 122.754 121.300 -0.042 0.000 2.799 109 W HA 0.758 5.420 4.660 0.004 0.000 0.349 109 W C 0.604 177.117 176.519 -0.011 0.000 1.100 109 W CA -0.689 56.634 57.345 -0.036 0.000 1.174 109 W CB 1.559 30.972 29.460 -0.080 0.000 1.427 109 W HN 0.783 nan 8.180 nan 0.000 0.547 110 G N 0.263 109.186 108.800 0.204 0.000 2.572 110 G HA2 0.189 4.152 3.960 0.004 0.000 0.261 110 G HA3 0.189 4.152 3.960 0.004 0.000 0.261 110 G C 0.191 175.250 174.900 0.264 0.000 1.197 110 G CA -0.438 44.749 45.100 0.145 0.000 0.870 110 G HN 0.610 nan 8.290 nan 0.000 0.548 111 Q N -0.295 119.602 119.800 0.162 0.000 2.437 111 Q HA 0.208 4.550 4.340 0.004 0.000 0.210 111 Q C 1.239 177.335 176.000 0.159 0.000 0.972 111 Q CA 0.711 56.611 55.803 0.161 0.000 0.903 111 Q CB 0.039 28.820 28.738 0.072 0.000 0.967 111 Q HN 1.027 nan 8.270 nan 0.000 0.486 112 G N 0.263 109.093 108.800 0.050 0.000 2.788 112 G HA2 -0.159 3.804 3.960 0.004 0.000 0.686 112 G HA3 -0.159 3.804 3.960 0.004 0.000 0.686 112 G C -0.666 174.112 174.900 -0.205 0.000 1.147 112 G CA -0.725 44.172 45.100 -0.337 0.000 0.755 112 G HN 0.011 nan 8.290 nan 0.000 0.634 113 T N 2.291 116.718 114.554 -0.213 0.000 2.770 113 T HA 0.610 4.963 4.350 0.004 0.000 0.283 113 T C 0.514 175.170 174.700 -0.073 0.000 0.988 113 T CA -0.058 61.985 62.100 -0.095 0.000 0.957 113 T CB 1.276 70.116 68.868 -0.047 0.000 0.930 113 T HN 0.765 nan 8.240 nan 0.000 0.443 114 T N 3.625 118.141 114.554 -0.063 0.000 2.737 114 T HA 0.362 4.714 4.350 0.004 0.000 0.296 114 T C 0.110 174.802 174.700 -0.014 0.000 0.922 114 T CA -0.375 61.705 62.100 -0.034 0.000 1.079 114 T CB 0.222 69.057 68.868 -0.054 0.000 0.892 114 T HN 0.299 nan 8.240 nan 0.000 0.514 115 V N 4.516 124.464 119.914 0.057 0.000 2.409 115 V HA 0.424 4.547 4.120 0.004 0.000 0.291 115 V C 0.283 176.420 176.094 0.072 0.000 1.020 115 V CA -0.737 61.588 62.300 0.041 0.000 0.848 115 V CB 1.883 33.709 31.823 0.005 0.000 0.990 115 V HN 0.904 nan 8.190 nan 0.000 0.430 116 T N 4.475 119.043 114.554 0.025 0.000 2.786 116 T HA 0.480 4.832 4.350 0.004 0.000 0.283 116 T C -0.312 174.437 174.700 0.081 0.000 0.992 116 T CA -0.364 61.767 62.100 0.051 0.000 0.954 116 T CB 1.493 70.340 68.868 -0.034 0.000 0.934 116 T HN 0.322 nan 8.240 nan 0.000 0.440 117 V N 3.462 123.450 119.914 0.123 0.000 2.318 117 V HA 0.689 4.812 4.120 0.004 0.000 0.271 117 V C 0.158 176.342 176.094 0.151 0.000 1.030 117 V CA -0.345 62.026 62.300 0.118 0.000 0.844 117 V CB 0.859 32.751 31.823 0.115 0.000 1.015 117 V HN 0.907 nan 8.190 nan 0.000 0.460 118 S N 2.868 118.666 115.700 0.163 0.000 2.537 118 S HA 0.437 4.910 4.470 0.004 0.000 0.270 118 S C 0.377 175.069 174.600 0.153 0.000 1.142 118 S CA -0.396 57.923 58.200 0.198 0.000 0.870 118 S CB 2.359 65.789 63.200 0.384 0.000 1.112 118 S HN 0.530 nan 8.310 nan 0.000 0.466 119 S N 1.768 117.531 115.700 0.106 0.000 2.572 119 S HA 0.436 4.909 4.470 0.004 0.000 0.228 119 S C 0.509 175.145 174.600 0.060 0.000 0.963 119 S CA 0.075 58.318 58.200 0.072 0.000 0.939 119 S CB 0.012 63.238 63.200 0.043 0.000 0.804 119 S HN 0.841 nan 8.310 nan 0.000 0.480 120 A N 1.797 124.661 122.820 0.074 0.000 2.286 120 A HA 0.442 4.765 4.320 0.004 0.000 0.286 120 A C 0.413 178.050 177.584 0.089 0.000 1.097 120 A CA -0.479 51.547 52.037 -0.018 0.000 0.821 120 A CB 0.364 19.181 19.000 -0.305 0.000 1.076 120 A HN 0.227 nan 8.150 nan 0.000 0.490 121 K N 1.286 121.705 120.400 0.032 0.000 2.416 121 K HA 0.103 4.426 4.320 0.004 0.000 0.283 121 K C -0.581 176.168 176.600 0.247 0.000 1.037 121 K CA 0.290 56.639 56.287 0.105 0.000 0.995 121 K CB 0.108 32.638 32.500 0.050 0.000 0.938 121 K HN 0.680 nan 8.250 nan 0.000 0.475 122 T N 3.835 118.547 114.554 0.264 0.000 2.779 122 T HA 0.118 4.470 4.350 0.004 0.000 0.296 122 T C -0.295 174.566 174.700 0.267 0.000 0.938 122 T CA -0.079 62.213 62.100 0.319 0.000 1.119 122 T CB 0.632 69.616 68.868 0.192 0.000 0.891 122 T HN 0.437 nan 8.240 nan 0.000 0.526 123 T N 6.573 121.329 114.554 0.337 0.000 2.792 123 T HA 0.455 4.807 4.350 0.004 0.000 0.280 123 T C -2.510 172.347 174.700 0.262 0.000 0.990 123 T CA -1.550 60.700 62.100 0.250 0.000 0.960 123 T CB 1.549 70.546 68.868 0.216 0.000 0.939 123 T HN 0.241 nan 8.240 nan 0.000 0.439 124 P HA 0.315 nan 4.420 nan 0.000 0.274 124 P C -2.546 174.792 177.300 0.064 0.000 1.231 124 P CA -1.635 61.561 63.100 0.161 0.000 0.790 124 P CB -0.052 31.714 31.700 0.110 0.000 0.951 125 P HA 0.160 nan 4.420 nan 0.000 0.286 125 P C -0.853 176.404 177.300 -0.071 0.000 1.261 125 P CA -0.272 62.815 63.100 -0.020 0.000 0.821 125 P CB 0.808 32.431 31.700 -0.129 0.000 1.013 126 S N 1.350 117.000 115.700 -0.085 0.000 2.410 126 S HA 0.273 4.746 4.470 0.004 0.000 0.304 126 S C 0.178 174.483 174.600 -0.492 0.000 1.095 126 S CA -0.522 57.505 58.200 -0.289 0.000 1.089 126 S CB 0.108 63.198 63.200 -0.184 0.000 0.968 126 S HN 0.179 nan 8.310 nan 0.000 0.480 127 V N 5.459 125.063 119.914 -0.517 0.000 2.406 127 V HA 0.376 4.499 4.120 0.004 0.000 0.272 127 V C -0.912 174.869 176.094 -0.523 0.000 1.043 127 V CA -0.430 61.634 62.300 -0.394 0.000 0.915 127 V CB 0.055 31.741 31.823 -0.228 0.000 0.988 127 V HN 0.781 nan 8.190 nan 0.000 0.466 128 Y N 6.012 126.320 120.300 0.013 0.000 2.391 128 Y HA 0.475 5.027 4.550 0.004 0.000 0.341 128 Y C -2.201 173.720 175.900 0.034 0.000 0.965 128 Y CA -2.715 55.400 58.100 0.025 0.000 1.067 128 Y CB 2.549 41.028 38.460 0.033 0.000 1.199 128 Y HN 0.446 nan 8.280 nan 0.000 0.450 129 P HA 0.135 nan 4.420 nan 0.000 0.276 129 P C -1.105 176.288 177.300 0.155 0.000 1.230 129 P CA -0.241 62.952 63.100 0.156 0.000 0.776 129 P CB 1.465 33.252 31.700 0.145 0.000 0.888 130 L N 3.291 124.598 121.223 0.141 0.000 2.295 130 L HA 0.574 4.917 4.340 0.004 0.000 0.281 130 L C 0.488 177.385 176.870 0.046 0.000 1.018 130 L CA -0.652 54.246 54.840 0.097 0.000 0.841 130 L CB 0.635 42.750 42.059 0.094 0.000 1.218 130 L HN 0.430 nan 8.230 nan 0.000 0.424 131 A N 4.884 127.736 122.820 0.054 0.000 2.320 131 A HA 0.965 5.288 4.320 0.004 0.000 0.334 131 A C -2.396 175.215 177.584 0.044 0.000 1.147 131 A CA -1.306 50.751 52.037 0.033 0.000 0.820 131 A CB 0.381 19.501 19.000 0.200 0.000 1.218 131 A HN 0.542 nan 8.150 nan 0.000 0.482 132 P HA 0.280 nan 4.420 nan 0.000 0.272 132 P C 1.056 178.405 177.300 0.082 0.000 1.223 132 P CA 0.166 63.294 63.100 0.048 0.000 0.784 132 P CB 0.824 32.554 31.700 0.049 0.000 0.923 133 G N 0.586 109.419 108.800 0.055 0.000 2.448 133 G HA2 -0.048 3.915 3.960 0.004 0.000 0.218 133 G HA3 -0.048 3.915 3.960 0.004 0.000 0.218 133 G C 0.241 175.175 174.900 0.057 0.000 1.135 133 G CA 0.297 45.428 45.100 0.052 0.000 0.784 133 G HN 0.514 nan 8.290 nan 0.000 0.543 134 S N -0.282 115.453 115.700 0.059 0.000 2.537 134 S HA 0.703 5.176 4.470 0.004 0.000 0.301 134 S C 0.163 174.811 174.600 0.081 0.000 1.092 134 S CA -0.484 57.750 58.200 0.056 0.000 1.048 134 S CB 1.945 65.169 63.200 0.040 0.000 1.053 134 S HN 0.501 nan 8.310 nan 0.000 0.501 135 A N 1.567 124.430 122.820 0.070 0.000 2.407 135 A HA 0.683 5.006 4.320 0.004 0.000 0.248 135 A C 0.537 178.167 177.584 0.077 0.000 1.082 135 A CA -0.391 51.694 52.037 0.081 0.000 0.785 135 A CB -0.155 18.872 19.000 0.045 0.000 1.020 135 A HN 1.050 nan 8.150 nan 0.000 0.489 136 A N 1.624 124.504 122.820 0.100 0.000 2.366 136 A HA 0.460 4.782 4.320 0.004 0.000 0.249 136 A C 0.434 178.051 177.584 0.054 0.000 1.084 136 A CA -0.260 51.828 52.037 0.085 0.000 0.794 136 A CB 0.037 19.107 19.000 0.117 0.000 1.034 136 A HN 0.888 nan 8.150 nan 0.000 0.491 137 Q N 0.219 120.045 119.800 0.043 0.000 2.354 137 Q HA 0.263 4.605 4.340 0.004 0.000 0.244 137 Q C -0.178 175.839 176.000 0.029 0.000 0.969 137 Q CA -0.025 55.795 55.803 0.030 0.000 0.885 137 Q CB 0.467 29.219 28.738 0.024 0.000 1.241 137 Q HN 0.736 nan 8.270 nan 0.000 0.461 138 T N 2.725 117.291 114.554 0.020 0.000 2.867 138 T HA 0.018 4.371 4.350 0.004 0.000 0.297 138 T C -0.142 174.569 174.700 0.018 0.000 0.989 138 T CA -0.049 62.061 62.100 0.017 0.000 1.159 138 T CB -0.288 68.586 68.868 0.011 0.000 0.928 138 T HN 0.714 nan 8.240 nan 0.000 0.538 139 N N 1.482 120.194 118.700 0.021 0.000 2.610 139 N HA -0.152 4.591 4.740 0.004 0.000 0.271 139 N C -0.145 175.378 175.510 0.022 0.000 1.146 139 N CA 0.707 53.769 53.050 0.020 0.000 0.711 139 N CB -0.717 37.778 38.487 0.014 0.000 0.883 139 N HN 0.841 nan 8.380 nan 0.000 0.548 140 S N -0.983 114.735 115.700 0.030 0.000 2.880 140 S HA 0.788 5.260 4.470 0.004 0.000 0.308 140 S C -0.923 173.697 174.600 0.032 0.000 1.195 140 S CA -1.142 57.074 58.200 0.028 0.000 0.866 140 S CB 1.489 64.707 63.200 0.030 0.000 1.254 140 S HN 0.031 nan 8.310 nan 0.000 0.571 141 M N 2.351 121.966 119.600 0.025 0.000 2.336 141 M HA 0.573 5.055 4.480 0.004 0.000 0.342 141 M C -0.541 175.770 176.300 0.018 0.000 1.128 141 M CA -0.871 54.439 55.300 0.017 0.000 1.016 141 M CB 1.138 33.739 32.600 0.002 0.000 1.665 141 M HN 0.849 nan 8.290 nan 0.000 0.445 142 V N 0.496 120.417 119.914 0.010 0.000 2.628 142 V HA 0.827 4.950 4.120 0.004 0.000 0.306 142 V C -0.303 175.727 176.094 -0.107 0.000 1.045 142 V CA -0.381 61.912 62.300 -0.012 0.000 0.905 142 V CB 1.719 33.582 31.823 0.066 0.000 0.997 142 V HN 0.834 nan 8.190 nan 0.000 0.436 143 T N 6.798 121.277 114.554 -0.126 0.000 2.772 143 T HA 0.655 5.008 4.350 0.004 0.000 0.288 143 T C -0.283 174.278 174.700 -0.233 0.000 0.994 143 T CA -0.230 61.772 62.100 -0.163 0.000 0.951 143 T CB 0.709 69.528 68.868 -0.082 0.000 0.933 143 T HN 0.654 nan 8.240 nan 0.000 0.447 144 L N 2.267 123.279 121.223 -0.352 0.000 2.334 144 L HA 0.899 5.241 4.340 0.004 0.000 0.272 144 L C 0.812 177.569 176.870 -0.187 0.000 1.020 144 L CA -0.869 53.748 54.840 -0.370 0.000 0.812 144 L CB 1.662 43.370 42.059 -0.585 0.000 1.264 144 L HN 0.736 nan 8.230 nan 0.000 0.439 145 G N -0.382 108.443 108.800 0.041 0.000 2.798 145 G HA2 0.595 4.558 3.960 0.004 0.000 0.286 145 G HA3 0.595 4.558 3.960 0.004 0.000 0.286 145 G C -2.053 173.096 174.900 0.416 0.000 1.389 145 G CA -0.387 44.867 45.100 0.257 0.000 0.894 145 G HN 0.626 nan 8.290 nan 0.000 0.488 146 c N 0.083 118.902 118.600 0.364 0.000 2.716 146 c HA 0.608 5.181 4.570 0.004 0.000 0.366 146 c C -1.108 173.079 174.090 0.162 0.000 1.073 146 c CA -0.737 55.708 56.329 0.193 0.000 1.260 146 c CB 0.230 42.740 42.510 0.000 0.000 1.755 146 c HN 0.815 nan 8.230 nan 0.000 0.475 147 L N 6.661 127.974 121.223 0.150 0.000 2.282 147 L HA 0.750 5.093 4.340 0.004 0.000 0.288 147 L C -0.574 176.368 176.870 0.121 0.000 1.033 147 L CA 0.164 55.104 54.840 0.166 0.000 0.807 147 L CB 1.541 43.735 42.059 0.226 0.000 1.209 147 L HN 0.498 nan 8.230 nan 0.000 0.423 148 V N 5.891 125.880 119.914 0.125 0.000 2.239 148 V HA 0.374 4.497 4.120 0.004 0.000 0.267 148 V C 0.077 176.297 176.094 0.210 0.000 1.056 148 V CA -0.655 61.703 62.300 0.098 0.000 0.830 148 V CB 0.538 32.394 31.823 0.054 0.000 1.090 148 V HN 0.724 nan 8.190 nan 0.000 0.459 149 K N 2.915 123.418 120.400 0.173 0.000 2.159 149 K HA 0.609 4.931 4.320 0.004 0.000 0.266 149 K C 0.735 177.436 176.600 0.168 0.000 0.975 149 K CA 0.219 56.620 56.287 0.189 0.000 0.865 149 K CB 1.390 34.028 32.500 0.229 0.000 1.087 149 K HN 0.877 nan 8.250 nan 0.000 0.446 150 G N 4.023 112.896 108.800 0.120 0.000 2.415 150 G HA2 -0.264 3.699 3.960 0.004 0.000 0.283 150 G HA3 -0.264 3.699 3.960 0.004 0.000 0.283 150 G C -0.895 174.085 174.900 0.133 0.000 1.014 150 G CA 0.810 45.958 45.100 0.081 0.000 1.323 150 G HN 0.656 nan 8.290 nan 0.000 0.502 151 Y N -0.989 119.350 120.300 0.065 0.000 2.602 151 Y HA 0.886 5.439 4.550 0.004 0.000 0.342 151 Y C -0.673 175.375 175.900 0.248 0.000 1.029 151 Y CA -3.169 54.928 58.100 -0.004 0.000 1.080 151 Y CB 1.672 39.900 38.460 -0.386 0.000 1.284 151 Y HN 0.592 nan 8.280 nan 0.000 0.485 152 F N 3.838 123.956 119.950 0.280 0.000 2.623 152 F HA 0.656 5.185 4.527 0.004 0.000 0.323 152 F C -3.171 172.879 175.800 0.418 0.000 1.158 152 F CA -1.987 56.208 58.000 0.325 0.000 1.030 152 F CB 2.362 41.488 39.000 0.210 0.000 1.280 152 F HN 0.464 nan 8.300 nan 0.000 0.474 153 P HA 0.307 nan 4.420 nan 0.000 0.317 153 P C -1.094 176.160 177.300 -0.078 0.000 1.301 153 P CA -0.403 62.288 63.100 -0.682 0.000 0.799 153 P CB 1.612 32.739 31.700 -0.955 0.000 1.344 154 E N 0.392 120.415 120.200 -0.294 0.000 2.390 154 E HA 0.243 4.595 4.350 0.004 0.000 0.261 154 E C -1.764 174.777 176.600 -0.099 0.000 1.076 154 E CA -0.941 55.353 56.400 -0.177 0.000 0.905 154 E CB 0.071 29.546 29.700 -0.374 0.000 0.984 154 E HN 0.418 nan 8.360 nan 0.000 0.427 155 P HA 0.427 nan 4.420 nan 0.000 0.309 155 P C -0.898 176.353 177.300 -0.082 0.000 1.302 155 P CA -0.642 62.428 63.100 -0.050 0.000 0.835 155 P CB 1.436 33.100 31.700 -0.060 0.000 1.324 156 V N -0.797 119.017 119.914 -0.167 0.000 2.925 156 V HA 0.442 4.565 4.120 0.004 0.000 0.311 156 V C -0.382 175.625 176.094 -0.145 0.000 1.104 156 V CA -0.306 61.842 62.300 -0.253 0.000 0.954 156 V CB 2.321 33.791 31.823 -0.590 0.000 1.022 156 V HN 0.580 nan 8.190 nan 0.000 0.427 157 T N 3.483 117.960 114.554 -0.129 0.000 2.792 157 T HA 0.664 5.016 4.350 0.004 0.000 0.280 157 T C -0.733 173.897 174.700 -0.115 0.000 0.990 157 T CA -0.394 61.648 62.100 -0.096 0.000 0.960 157 T CB 1.497 70.318 68.868 -0.078 0.000 0.939 157 T HN 0.368 nan 8.240 nan 0.000 0.439 158 V N 3.935 123.790 119.914 -0.099 0.000 2.487 158 V HA 0.738 4.860 4.120 0.004 0.000 0.298 158 V C 0.365 176.382 176.094 -0.127 0.000 1.028 158 V CA -0.837 61.374 62.300 -0.149 0.000 0.860 158 V CB 1.753 33.501 31.823 -0.125 0.000 0.991 158 V HN 1.107 nan 8.190 nan 0.000 0.427 159 T N 0.049 114.479 114.554 -0.208 0.000 2.907 159 T HA 0.767 5.119 4.350 0.004 0.000 0.290 159 T C -1.476 173.056 174.700 -0.281 0.000 1.066 159 T CA -0.760 61.273 62.100 -0.111 0.000 1.012 159 T CB 2.049 70.886 68.868 -0.051 0.000 1.184 159 T HN 0.466 nan 8.240 nan 0.000 0.522 160 W N 0.716 122.002 121.300 -0.024 0.000 2.715 160 W HA 0.530 5.192 4.660 0.004 0.000 0.331 160 W C -0.264 176.248 176.519 -0.012 0.000 1.031 160 W CA -0.421 56.912 57.345 -0.019 0.000 1.237 160 W CB 1.065 30.508 29.460 -0.027 0.000 1.378 160 W HN 0.852 nan 8.180 nan 0.000 0.454 161 N N 1.915 120.729 118.700 0.190 0.000 2.727 161 N HA -0.243 4.500 4.740 0.004 0.000 0.249 161 N C 0.280 175.832 175.510 0.070 0.000 1.048 161 N CA 1.679 54.802 53.050 0.122 0.000 0.714 161 N CB -1.626 36.944 38.487 0.139 0.000 0.959 161 N HN 0.495 nan 8.380 nan 0.000 0.544 162 S N -3.293 112.427 115.700 0.034 0.000 3.476 162 S HA -0.142 4.331 4.470 0.004 0.000 0.309 162 S C 1.349 175.961 174.600 0.019 0.000 1.222 162 S CA 1.744 59.950 58.200 0.010 0.000 0.922 162 S CB -1.505 61.699 63.200 0.007 0.000 1.023 162 S HN 1.733 nan 8.310 nan 0.000 0.591 163 G N -0.871 107.956 108.800 0.044 0.000 2.201 163 G HA2 -0.273 3.690 3.960 0.004 0.000 0.212 163 G HA3 -0.273 3.690 3.960 0.004 0.000 0.212 163 G C 0.785 175.714 174.900 0.048 0.000 0.994 163 G CA 0.634 45.760 45.100 0.043 0.000 0.644 163 G HN 0.741 nan 8.290 nan 0.000 0.508 164 S N -0.195 115.538 115.700 0.055 0.000 2.382 164 S HA 0.156 4.628 4.470 0.004 0.000 0.228 164 S C 1.121 175.748 174.600 0.045 0.000 1.027 164 S CA 0.784 59.011 58.200 0.046 0.000 0.991 164 S CB -0.097 63.133 63.200 0.050 0.000 0.823 164 S HN 0.502 nan 8.310 nan 0.000 0.469 165 L N 0.569 121.836 121.223 0.074 0.000 2.295 165 L HA 0.456 4.799 4.340 0.004 0.000 0.285 165 L C 0.857 177.746 176.870 0.033 0.000 1.035 165 L CA -0.258 54.608 54.840 0.043 0.000 0.806 165 L CB 1.691 43.777 42.059 0.046 0.000 1.214 165 L HN 0.060 nan 8.230 nan 0.000 0.426 166 S N -0.292 115.394 115.700 -0.023 0.000 3.102 166 S HA -0.079 4.394 4.470 0.004 0.000 0.265 166 S C 1.714 176.253 174.600 -0.101 0.000 1.072 166 S CA 0.556 58.730 58.200 -0.042 0.000 0.946 166 S CB -0.081 63.106 63.200 -0.022 0.000 0.901 166 S HN 0.751 nan 8.310 nan 0.000 0.437 167 S N 1.054 116.698 115.700 -0.094 0.000 2.387 167 S HA 0.045 4.518 4.470 0.004 0.000 0.230 167 S C 1.637 176.138 174.600 -0.166 0.000 1.035 167 S CA 1.592 59.726 58.200 -0.111 0.000 1.014 167 S CB -1.048 62.107 63.200 -0.075 0.000 0.836 167 S HN 0.653 nan 8.310 nan 0.000 0.466 168 G N 0.673 109.362 108.800 -0.185 0.000 3.434 168 G HA2 0.485 4.447 3.960 0.004 0.000 0.258 168 G HA3 0.485 4.447 3.960 0.004 0.000 0.258 168 G C -0.127 174.577 174.900 -0.326 0.000 1.128 168 G CA -0.286 44.680 45.100 -0.224 0.000 0.792 168 G HN 0.393 nan 8.290 nan 0.000 0.539 169 V N 0.644 120.344 119.914 -0.356 0.000 2.509 169 V HA 0.421 4.543 4.120 0.004 0.000 0.284 169 V C -0.618 175.201 176.094 -0.460 0.000 1.047 169 V CA -0.636 61.459 62.300 -0.340 0.000 0.952 169 V CB 1.092 32.820 31.823 -0.157 0.000 0.988 169 V HN 0.395 nan 8.190 nan 0.000 0.469 170 H N 1.285 120.272 119.070 -0.138 0.000 2.744 170 H HA 0.533 5.091 4.556 0.004 0.000 0.339 170 H C -0.536 174.584 175.328 -0.346 0.000 1.004 170 H CA -0.365 55.501 56.048 -0.305 0.000 1.257 170 H CB 1.748 31.302 29.762 -0.346 0.000 1.552 170 H HN 0.631 nan 8.280 nan 0.000 0.522 171 T N 4.606 118.996 114.554 -0.274 0.000 2.833 171 T HA 0.271 4.624 4.350 0.004 0.000 0.297 171 T C -0.479 174.060 174.700 -0.269 0.000 1.015 171 T CA -0.672 61.352 62.100 -0.125 0.000 0.963 171 T CB 0.016 68.897 68.868 0.022 0.000 0.955 171 T HN 0.227 nan 8.240 nan 0.000 0.449 172 F N 3.401 123.424 119.950 0.121 0.000 2.389 172 F HA 0.398 4.928 4.527 0.004 0.000 0.337 172 F C -1.671 174.185 175.800 0.094 0.000 1.112 172 F CA -2.367 55.690 58.000 0.095 0.000 1.192 172 F CB -0.053 38.996 39.000 0.082 0.000 1.185 172 F HN 0.312 nan 8.300 nan 0.000 0.552 173 P HA 0.117 nan 4.420 nan 0.000 0.267 173 P C -0.831 176.593 177.300 0.207 0.000 1.200 173 P CA -0.159 63.049 63.100 0.181 0.000 0.772 173 P CB 0.495 32.285 31.700 0.151 0.000 0.855 174 A N 2.606 125.548 122.820 0.204 0.000 2.386 174 A HA 0.380 4.702 4.320 0.004 0.000 0.248 174 A C -0.092 177.619 177.584 0.212 0.000 1.082 174 A CA -0.113 52.068 52.037 0.239 0.000 0.789 174 A CB 0.234 19.411 19.000 0.294 0.000 1.025 174 A HN 0.432 nan 8.150 nan 0.000 0.490 175 V N 2.365 122.374 119.914 0.158 0.000 2.919 175 V HA 0.463 4.586 4.120 0.004 0.000 0.316 175 V C -0.449 175.625 176.094 -0.033 0.000 1.077 175 V CA -0.762 61.579 62.300 0.070 0.000 0.977 175 V CB 1.879 33.727 31.823 0.042 0.000 1.039 175 V HN 0.753 nan 8.190 nan 0.000 0.441 176 L N 4.729 125.876 121.223 -0.127 0.000 2.314 176 L HA 0.450 4.793 4.340 0.004 0.000 0.275 176 L C -0.057 176.698 176.870 -0.192 0.000 1.068 176 L CA -0.073 54.589 54.840 -0.296 0.000 0.894 176 L CB 0.924 42.773 42.059 -0.351 0.000 1.275 176 L HN 0.682 nan 8.230 nan 0.000 0.432 177 Q N 2.516 122.216 119.800 -0.167 0.000 2.681 177 Q HA 0.194 4.537 4.340 0.004 0.000 0.222 177 Q C -0.097 175.835 176.000 -0.113 0.000 1.258 177 Q CA -0.289 55.451 55.803 -0.105 0.000 1.014 177 Q CB 0.608 29.309 28.738 -0.062 0.000 1.384 177 Q HN 0.611 nan 8.270 nan 0.000 0.570 178 S N 2.871 118.500 115.700 -0.118 0.000 3.391 178 S HA -0.169 4.303 4.470 0.004 0.000 0.458 178 S C -0.084 174.433 174.600 -0.138 0.000 0.812 178 S CA 0.697 58.831 58.200 -0.110 0.000 1.366 178 S CB -0.999 62.156 63.200 -0.076 0.000 0.943 178 S HN 1.013 nan 8.310 nan 0.000 0.680 179 D N -1.590 118.700 120.400 -0.183 0.000 2.880 179 D HA -0.216 4.427 4.640 0.004 0.000 0.198 179 D C -0.025 176.147 176.300 -0.214 0.000 1.059 179 D CA 2.121 55.984 54.000 -0.228 0.000 1.019 179 D CB -0.771 39.889 40.800 -0.233 0.000 1.112 179 D HN 0.696 nan 8.370 nan 0.000 0.424 180 L N -0.310 120.797 121.223 -0.194 0.000 2.354 180 L HA 0.563 4.906 4.340 0.004 0.000 0.269 180 L C -0.205 176.494 176.870 -0.285 0.000 1.005 180 L CA -1.117 53.652 54.840 -0.119 0.000 0.819 180 L CB 1.270 43.302 42.059 -0.045 0.000 1.311 180 L HN -0.172 nan 8.230 nan 0.000 0.423 181 Y N 0.003 120.089 120.300 -0.358 0.000 2.376 181 Y HA 0.571 5.124 4.550 0.004 0.000 0.325 181 Y C 0.286 175.841 175.900 -0.575 0.000 1.199 181 Y CA -0.430 57.331 58.100 -0.565 0.000 1.206 181 Y CB 2.091 39.994 38.460 -0.928 0.000 1.229 181 Y HN 0.377 nan 8.280 nan 0.000 0.480 182 T N 4.098 118.609 114.554 -0.072 0.000 3.032 182 T HA 0.606 4.959 4.350 0.004 0.000 0.312 182 T C -1.455 173.361 174.700 0.193 0.000 1.078 182 T CA -0.698 61.458 62.100 0.093 0.000 1.028 182 T CB 0.911 69.820 68.868 0.069 0.000 1.091 182 T HN 0.503 nan 8.240 nan 0.000 0.457 183 L N 0.625 122.018 121.223 0.284 0.000 2.341 183 L HA 1.067 5.410 4.340 0.004 0.000 0.254 183 L C -0.465 176.543 176.870 0.230 0.000 1.040 183 L CA -0.891 54.105 54.840 0.261 0.000 0.837 183 L CB 1.799 44.032 42.059 0.289 0.000 1.425 183 L HN 0.634 nan 8.230 nan 0.000 0.414 184 S N -0.771 115.089 115.700 0.268 0.000 2.588 184 S HA 0.887 5.359 4.470 0.004 0.000 0.275 184 S C -0.800 174.063 174.600 0.438 0.000 1.130 184 S CA -0.482 57.886 58.200 0.280 0.000 0.855 184 S CB 1.429 64.742 63.200 0.188 0.000 1.116 184 S HN 1.067 nan 8.310 nan 0.000 0.472 185 S N 0.577 116.531 115.700 0.423 0.000 2.541 185 S HA 0.852 5.324 4.470 0.004 0.000 0.280 185 S C -0.903 174.050 174.600 0.589 0.000 1.112 185 S CA -0.347 58.164 58.200 0.519 0.000 0.925 185 S CB 1.361 64.850 63.200 0.481 0.000 1.067 185 S HN 1.461 nan 8.310 nan 0.000 0.479 186 S N 1.950 117.909 115.700 0.431 0.000 2.599 186 S HA 0.863 5.335 4.470 0.004 0.000 0.287 186 S C -1.215 173.188 174.600 -0.328 0.000 1.105 186 S CA -0.769 57.498 58.200 0.111 0.000 0.899 186 S CB 1.588 64.905 63.200 0.195 0.000 1.100 186 S HN 1.003 nan 8.310 nan 0.000 0.482 187 V N 1.460 120.958 119.914 -0.692 0.000 2.668 187 V HA 0.659 4.782 4.120 0.004 0.000 0.304 187 V C -1.106 174.708 176.094 -0.466 0.000 1.071 187 V CA -0.139 61.694 62.300 -0.777 0.000 0.894 187 V CB 2.142 33.138 31.823 -1.379 0.000 1.008 187 V HN 1.130 nan 8.190 nan 0.000 0.425 188 T N 6.576 120.958 114.554 -0.287 0.000 2.756 188 T HA 0.639 4.991 4.350 0.004 0.000 0.290 188 T C -0.375 174.231 174.700 -0.157 0.000 0.985 188 T CA -0.231 61.761 62.100 -0.180 0.000 0.955 188 T CB 1.104 69.921 68.868 -0.085 0.000 0.930 188 T HN 1.051 nan 8.240 nan 0.000 0.451 189 V N 2.027 121.861 119.914 -0.133 0.000 3.001 189 V HA 0.829 4.951 4.120 0.004 0.000 0.314 189 V C -3.129 172.960 176.094 -0.009 0.000 1.099 189 V CA -3.365 58.893 62.300 -0.070 0.000 0.989 189 V CB 1.923 33.708 31.823 -0.064 0.000 1.040 189 V HN 0.425 nan 8.190 nan 0.000 0.434 190 P HA 0.255 nan 4.420 nan 0.000 0.274 190 P C 0.906 178.256 177.300 0.083 0.000 1.231 190 P CA 0.187 63.310 63.100 0.039 0.000 0.790 190 P CB 1.034 32.752 31.700 0.030 0.000 0.951 191 S N 0.193 115.946 115.700 0.088 0.000 2.469 191 S HA -0.154 4.319 4.470 0.004 0.000 0.238 191 S C 1.574 176.230 174.600 0.092 0.000 0.998 191 S CA 1.472 59.744 58.200 0.121 0.000 0.957 191 S CB -1.267 61.988 63.200 0.091 0.000 0.764 191 S HN 0.509 nan 8.310 nan 0.000 0.514 192 S N 0.464 116.203 115.700 0.065 0.000 2.527 192 S HA 0.020 4.492 4.470 0.004 0.000 0.222 192 S C 1.551 176.185 174.600 0.056 0.000 0.985 192 S CA 0.701 58.928 58.200 0.044 0.000 0.921 192 S CB -0.727 62.491 63.200 0.030 0.000 0.772 192 S HN 0.554 nan 8.310 nan 0.000 0.529 193 T N -0.076 114.533 114.554 0.091 0.000 2.901 193 T HA 0.142 4.495 4.350 0.004 0.000 0.252 193 T C -0.071 174.738 174.700 0.181 0.000 1.035 193 T CA 0.389 62.556 62.100 0.112 0.000 1.142 193 T CB -0.133 68.799 68.868 0.106 0.000 0.869 193 T HN 0.646 nan 8.240 nan 0.000 0.442 194 W N 2.408 123.712 121.300 0.006 0.000 2.632 194 W HA 0.457 5.120 4.660 0.005 0.000 0.328 194 W C -2.609 173.918 176.519 0.013 0.000 1.044 194 W CA -2.434 54.919 57.345 0.014 0.000 1.225 194 W CB 1.686 31.154 29.460 0.014 0.000 1.396 194 W HN -0.095 nan 8.180 nan 0.000 0.499 195 P HA -0.057 nan 4.420 nan 0.000 0.245 195 P C 1.571 178.655 177.300 -0.360 0.000 1.212 195 P CA 0.866 63.388 63.100 -0.964 0.000 0.774 195 P CB 0.513 31.601 31.700 -1.019 0.000 0.999 196 S N -0.471 115.123 115.700 -0.176 0.000 2.365 196 S HA -0.120 4.353 4.470 0.004 0.000 0.225 196 S C 0.990 175.571 174.600 -0.030 0.000 1.039 196 S CA 1.290 59.444 58.200 -0.077 0.000 1.033 196 S CB -0.330 62.852 63.200 -0.030 0.000 0.887 196 S HN 0.068 nan 8.310 nan 0.000 0.447 197 E N 0.709 120.922 120.200 0.023 0.000 2.249 197 E HA 0.364 4.716 4.350 0.004 0.000 0.263 197 E C -0.672 176.005 176.600 0.129 0.000 0.950 197 E CA -0.400 56.040 56.400 0.067 0.000 0.827 197 E CB 1.104 30.854 29.700 0.084 0.000 1.220 197 E HN 0.094 nan 8.360 nan 0.000 0.411 198 T N 0.848 115.479 114.554 0.129 0.000 2.794 198 T HA 0.311 4.664 4.350 0.004 0.000 0.296 198 T C -0.077 174.757 174.700 0.223 0.000 0.949 198 T CA -0.328 61.876 62.100 0.173 0.000 1.101 198 T CB 0.327 69.263 68.868 0.113 0.000 0.905 198 T HN 0.068 nan 8.240 nan 0.000 0.516 199 V N 4.523 124.625 119.914 0.313 0.000 2.444 199 V HA 0.502 4.625 4.120 0.004 0.000 0.294 199 V C 0.101 176.368 176.094 0.287 0.000 1.022 199 V CA -0.697 61.775 62.300 0.288 0.000 0.850 199 V CB 1.906 33.863 31.823 0.223 0.000 0.992 199 V HN 0.972 nan 8.190 nan 0.000 0.426 200 T N 3.312 118.019 114.554 0.255 0.000 2.861 200 T HA 0.306 4.659 4.350 0.004 0.000 0.287 200 T C -0.577 174.100 174.700 -0.037 0.000 1.003 200 T CA -0.362 61.813 62.100 0.124 0.000 0.977 200 T CB 1.548 70.452 68.868 0.059 0.000 0.996 200 T HN 0.781 nan 8.240 nan 0.000 0.448 201 c N 4.382 122.776 118.600 -0.343 0.000 2.347 201 c HA 0.582 5.154 4.570 0.004 0.000 0.353 201 c C -0.230 173.577 174.090 -0.472 0.000 1.273 201 c CA -0.712 55.088 56.329 -0.882 0.000 1.861 201 c CB -1.602 40.323 42.510 -0.975 0.000 2.420 201 c HN 0.939 nan 8.230 nan 0.000 0.542 202 N N 4.151 122.584 118.700 -0.445 0.000 2.446 202 N HA 0.601 5.343 4.740 0.004 0.000 0.265 202 N C -1.307 174.050 175.510 -0.255 0.000 0.975 202 N CA -0.564 52.331 53.050 -0.258 0.000 0.928 202 N CB 1.809 40.195 38.487 -0.169 0.000 1.160 202 N HN 0.449 nan 8.380 nan 0.000 0.495 203 V N 0.963 120.754 119.914 -0.206 0.000 2.495 203 V HA 0.849 4.972 4.120 0.004 0.000 0.298 203 V C -0.361 175.651 176.094 -0.137 0.000 1.031 203 V CA -0.804 61.385 62.300 -0.185 0.000 0.871 203 V CB 1.414 33.121 31.823 -0.193 0.000 0.988 203 V HN 0.807 nan 8.190 nan 0.000 0.432 204 A N 3.017 125.761 122.820 -0.127 0.000 2.356 204 A HA 0.739 5.062 4.320 0.004 0.000 0.310 204 A C -0.804 176.740 177.584 -0.067 0.000 1.075 204 A CA -0.486 51.497 52.037 -0.090 0.000 0.746 204 A CB 0.979 19.928 19.000 -0.084 0.000 1.221 204 A HN 1.003 nan 8.150 nan 0.000 0.443 205 H N 4.302 123.270 119.070 -0.170 0.000 2.953 205 H HA 0.282 4.841 4.556 0.004 0.000 0.290 205 H C -2.380 172.876 175.328 -0.120 0.000 1.113 205 H CA -1.825 54.110 56.048 -0.189 0.000 1.454 205 H CB 1.846 31.481 29.762 -0.211 0.000 1.525 205 H HN 0.383 nan 8.280 nan 0.000 0.505 206 P HA -0.176 nan 4.420 nan 0.000 0.215 206 P C 1.405 178.519 177.300 -0.311 0.000 1.157 206 P CA 2.099 65.056 63.100 -0.238 0.000 0.874 206 P CB 0.182 31.776 31.700 -0.177 0.000 0.790 207 A N -0.380 122.142 122.820 -0.496 0.000 2.076 207 A HA -0.152 4.170 4.320 0.004 0.000 0.220 207 A C 2.041 179.454 177.584 -0.285 0.000 1.160 207 A CA 2.146 53.949 52.037 -0.389 0.000 0.653 207 A CB -1.233 17.535 19.000 -0.385 0.000 0.801 207 A HN 0.369 nan 8.150 nan 0.000 0.455 208 S N -2.665 112.829 115.700 -0.343 0.000 2.578 208 S HA 0.307 4.779 4.470 0.004 0.000 0.231 208 S C 0.520 175.098 174.600 -0.038 0.000 0.994 208 S CA 0.735 58.895 58.200 -0.066 0.000 0.956 208 S CB -0.214 63.077 63.200 0.151 0.000 0.870 208 S HN 0.785 nan 8.310 nan 0.000 0.494 209 S N 1.324 116.971 115.700 -0.089 0.000 3.587 209 S HA -0.142 4.331 4.470 0.004 0.000 0.337 209 S C 0.332 174.913 174.600 -0.032 0.000 1.119 209 S CA 1.057 59.223 58.200 -0.057 0.000 0.976 209 S CB -2.702 60.475 63.200 -0.038 0.000 0.922 209 S HN 1.109 nan 8.310 nan 0.000 0.503 210 T N -0.978 113.566 114.554 -0.018 0.000 2.795 210 T HA 0.712 5.064 4.350 0.004 0.000 0.282 210 T C -0.700 173.984 174.700 -0.027 0.000 0.980 210 T CA -0.811 61.286 62.100 -0.005 0.000 1.012 210 T CB 2.021 70.906 68.868 0.028 0.000 0.936 210 T HN 0.216 nan 8.240 nan 0.000 0.457 211 K N 2.751 123.128 120.400 -0.040 0.000 2.690 211 K HA 0.517 4.839 4.320 0.004 0.000 0.243 211 K C -1.153 175.411 176.600 -0.059 0.000 0.982 211 K CA -0.727 55.527 56.287 -0.055 0.000 0.955 211 K CB 0.801 33.272 32.500 -0.050 0.000 1.185 211 K HN 0.739 nan 8.250 nan 0.000 0.467 212 V N -0.417 119.450 119.914 -0.078 0.000 2.864 212 V HA 0.725 4.848 4.120 0.004 0.000 0.314 212 V C -0.878 175.156 176.094 -0.100 0.000 1.073 212 V CA -0.724 61.527 62.300 -0.082 0.000 0.956 212 V CB 2.112 33.882 31.823 -0.089 0.000 1.023 212 V HN 0.607 nan 8.190 nan 0.000 0.435 213 D N 2.009 122.360 120.400 -0.083 0.000 2.492 213 D HA 0.539 5.181 4.640 0.004 0.000 0.248 213 D C -0.904 175.354 176.300 -0.069 0.000 1.101 213 D CA -0.417 53.531 54.000 -0.086 0.000 0.840 213 D CB 2.388 43.155 40.800 -0.055 0.000 1.209 213 D HN 0.509 nan 8.370 nan 0.000 0.524 214 K N 1.488 121.834 120.400 -0.090 0.000 2.483 214 K HA 0.194 4.517 4.320 0.004 0.000 0.256 214 K C -0.325 176.276 176.600 0.000 0.000 0.961 214 K CA -0.615 55.647 56.287 -0.042 0.000 0.873 214 K CB 1.556 34.024 32.500 -0.054 0.000 1.107 214 K HN 0.114 nan 8.250 nan 0.000 0.432 215 K N 4.737 125.168 120.400 0.052 0.000 2.339 215 K HA 0.169 4.492 4.320 0.004 0.000 0.286 215 K C -0.258 176.445 176.600 0.172 0.000 1.050 215 K CA -0.446 55.910 56.287 0.115 0.000 0.956 215 K CB 0.480 33.045 32.500 0.109 0.000 0.990 215 K HN 0.468 nan 8.250 nan 0.000 0.475 216 I N 6.477 127.196 120.570 0.248 0.000 2.363 216 I HA 0.063 4.236 4.170 0.004 0.000 0.292 216 I C 0.311 176.744 176.117 0.526 0.000 1.075 216 I CA -0.439 61.046 61.300 0.309 0.000 1.333 216 I CB 0.062 38.170 38.000 0.180 0.000 1.415 216 I HN 0.313 nan 8.210 nan 0.000 0.502 217 V N 5.325 125.484 119.914 0.407 0.000 2.715 217 V HA 0.685 4.808 4.120 0.004 0.000 0.310 217 V C -2.475 173.847 176.094 0.380 0.000 1.054 217 V CA -2.355 60.147 62.300 0.337 0.000 0.928 217 V CB 1.316 33.240 31.823 0.168 0.000 1.007 217 V HN 0.470 nan 8.190 nan 0.000 0.437 218 P HA 0.292 nan 4.420 nan 0.000 0.267 218 P C -0.033 177.363 177.300 0.161 0.000 1.201 218 P CA 0.268 63.479 63.100 0.185 0.000 0.775 218 P CB 0.195 31.858 31.700 -0.062 0.000 0.854 219 R N 0.000 120.601 120.500 0.169 0.000 2.786 219 R HA 0.000 4.343 4.340 0.004 0.000 0.208 219 R CA 0.000 56.168 56.100 0.113 0.000 0.921 219 R CB 0.000 30.342 30.300 0.070 0.000 0.687 219 R HN 0.000 nan 8.270 nan 0.000 0.535