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 2p6s_1_F DATA FIRST_RESID 5 DATA SEQUENCE TLDKTDIKIL QVLQENGRLT NVELSERVAL SPSPCLRRLK QLEDAGIVRQ DATA SEQUENCE YAALLSPESV NLGLQAFIRV SIRKAKDARE DFAASVRKWP EVLSCFALTG DATA SEQUENCE ETDYLLQAFF TDXNAFSHFV LDTLLSHHGV QDAQSSFVLK EIKHTTSLPL DATA SEQUENCE NHLL 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.695 174.700 -0.009 0.000 1.109 5 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 5 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 6 L N 3.689 124.904 121.223 -0.012 0.000 2.275 6 L HA 0.566 4.906 4.340 0.000 0.000 0.288 6 L C 0.647 177.513 176.870 -0.006 0.000 1.046 6 L CA -0.785 54.051 54.840 -0.006 0.000 0.805 6 L CB 0.827 42.883 42.059 -0.005 0.000 1.193 6 L HN 0.761 nan 8.230 nan 0.000 0.426 7 D N 1.422 121.822 120.400 -0.001 0.000 2.506 7 D HA 0.206 4.846 4.640 0.000 0.000 0.272 7 D C 0.734 177.036 176.300 0.004 0.000 1.214 7 D CA -0.675 53.325 54.000 0.000 0.000 1.067 7 D CB 0.976 41.777 40.800 0.001 0.000 1.117 7 D HN 0.272 nan 8.370 nan 0.000 0.578 8 K N -1.286 119.117 120.400 0.005 0.000 2.063 8 K HA -0.132 4.188 4.320 0.000 0.000 0.208 8 K C 2.038 178.645 176.600 0.011 0.000 1.048 8 K CA 1.972 58.264 56.287 0.009 0.000 0.928 8 K CB -0.458 32.046 32.500 0.008 0.000 0.713 8 K HN 0.699 nan 8.250 nan 0.000 0.442 9 T N -1.044 113.516 114.554 0.010 0.000 3.043 9 T HA -0.043 4.307 4.350 0.000 0.000 0.263 9 T C 1.440 176.149 174.700 0.014 0.000 1.094 9 T CA 0.698 62.805 62.100 0.012 0.000 1.127 9 T CB -0.020 68.854 68.868 0.010 0.000 0.905 9 T HN 0.002 nan 8.240 nan 0.000 0.490 10 D N 1.407 121.815 120.400 0.013 0.000 2.144 10 D HA -0.025 4.616 4.640 0.000 0.000 0.199 10 D C 1.985 178.298 176.300 0.020 0.000 0.984 10 D CA 0.760 54.770 54.000 0.016 0.000 0.834 10 D CB -0.029 40.778 40.800 0.012 0.000 0.955 10 D HN 0.312 nan 8.370 nan 0.000 0.465 11 I N 0.925 121.507 120.570 0.020 0.000 2.286 11 I HA -0.157 4.013 4.170 0.000 0.000 0.245 11 I C 2.358 178.492 176.117 0.028 0.000 1.104 11 I CA 0.798 62.114 61.300 0.027 0.000 1.397 11 I CB -0.831 37.186 38.000 0.029 0.000 1.072 11 I HN -0.007 nan 8.210 nan 0.000 0.417 12 K N 1.330 121.743 120.400 0.023 0.000 2.057 12 K HA -0.146 4.174 4.320 0.000 0.000 0.207 12 K C 2.193 178.807 176.600 0.023 0.000 1.049 12 K CA 1.257 57.557 56.287 0.021 0.000 0.931 12 K CB -0.071 32.439 32.500 0.016 0.000 0.714 12 K HN 0.176 nan 8.250 nan 0.000 0.440 13 I N 1.175 121.759 120.570 0.025 0.000 2.163 13 I HA -0.332 3.838 4.170 0.000 0.000 0.243 13 I C 2.162 178.302 176.117 0.040 0.000 1.085 13 I CA 1.229 62.547 61.300 0.030 0.000 1.347 13 I CB -0.205 37.814 38.000 0.031 0.000 1.044 13 I HN 0.222 nan 8.210 nan 0.000 0.408 14 L N -0.114 121.132 121.223 0.039 0.000 2.046 14 L HA -0.263 4.077 4.340 0.000 0.000 0.208 14 L C 2.675 179.567 176.870 0.037 0.000 1.077 14 L CA 1.468 56.333 54.840 0.041 0.000 0.747 14 L CB -0.669 41.412 42.059 0.036 0.000 0.896 14 L HN 0.356 nan 8.230 nan 0.000 0.432 15 Q N -0.627 119.192 119.800 0.030 0.000 2.050 15 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 15 Q C 2.379 178.393 176.000 0.023 0.000 0.980 15 Q CA 1.526 57.343 55.803 0.024 0.000 0.840 15 Q CB -0.227 28.524 28.738 0.021 0.000 0.898 15 Q HN 0.369 nan 8.270 nan 0.000 0.424 16 V N 1.217 121.146 119.914 0.025 0.000 2.261 16 V HA -0.255 3.865 4.120 0.000 0.000 0.246 16 V C 2.229 178.341 176.094 0.030 0.000 1.047 16 V CA 1.582 63.896 62.300 0.022 0.000 1.015 16 V CB -0.466 31.369 31.823 0.019 0.000 0.642 16 V HN 0.323 nan 8.190 nan 0.000 0.446 17 L N -0.729 120.522 121.223 0.047 0.000 2.141 17 L HA -0.182 4.158 4.340 0.000 0.000 0.209 17 L C 2.675 179.593 176.870 0.081 0.000 1.094 17 L CA 1.301 56.185 54.840 0.075 0.000 0.763 17 L CB -0.563 41.572 42.059 0.126 0.000 0.908 17 L HN 0.378 nan 8.230 nan 0.000 0.437 18 Q N -0.322 119.513 119.800 0.058 0.000 2.152 18 Q HA -0.220 4.120 4.340 0.000 0.000 0.206 18 Q C 1.980 177.996 176.000 0.027 0.000 0.985 18 Q CA 1.372 57.198 55.803 0.039 0.000 0.863 18 Q CB 0.078 28.829 28.738 0.021 0.000 0.904 18 Q HN 0.520 nan 8.270 nan 0.000 0.422 19 E N 0.327 120.541 120.200 0.022 0.000 2.045 19 E HA -0.011 4.340 4.350 0.000 0.000 0.190 19 E C 0.360 176.970 176.600 0.016 0.000 0.968 19 E CA 0.626 57.033 56.400 0.012 0.000 0.813 19 E CB -0.171 29.534 29.700 0.007 0.000 0.780 19 E HN 0.199 nan 8.360 nan 0.000 0.455 20 N N 0.818 119.529 118.700 0.018 0.000 3.234 20 N HA 0.189 4.929 4.740 0.000 0.000 0.272 20 N C 0.645 176.165 175.510 0.015 0.000 1.254 20 N CA -0.007 53.050 53.050 0.012 0.000 1.087 20 N CB 0.946 39.435 38.487 0.003 0.000 1.356 20 N HN 0.120 nan 8.380 nan 0.000 0.511 21 G N -0.020 108.801 108.800 0.034 0.000 2.625 21 G HA2 -0.210 3.750 3.960 0.000 0.000 0.214 21 G HA3 -0.210 3.750 3.960 0.000 0.000 0.214 21 G C 1.239 176.111 174.900 -0.048 0.000 1.132 21 G CA 0.280 45.415 45.100 0.058 0.000 0.782 21 G HN 0.358 nan 8.290 nan 0.000 0.538 22 R N -0.389 120.079 120.500 -0.054 0.000 2.586 22 R HA 0.362 4.702 4.340 0.000 0.000 0.336 22 R C 0.067 176.318 176.300 -0.083 0.000 1.060 22 R CA -0.395 55.650 56.100 -0.091 0.000 1.079 22 R CB -0.087 30.180 30.300 -0.055 0.000 1.317 22 R HN 0.193 nan 8.270 nan 0.000 0.568 23 L N 1.575 122.754 121.223 -0.074 0.000 2.483 23 L HA 0.050 4.390 4.340 0.000 0.000 0.276 23 L C 1.095 177.926 176.870 -0.066 0.000 1.213 23 L CA 0.212 55.019 54.840 -0.055 0.000 0.843 23 L CB 0.833 42.870 42.059 -0.037 0.000 1.107 23 L HN 0.215 nan 8.230 nan 0.000 0.487 24 T N -0.702 113.823 114.554 -0.048 0.000 2.900 24 T HA -0.031 4.320 4.350 0.000 0.000 0.307 24 T C 0.982 175.659 174.700 -0.038 0.000 1.065 24 T CA -0.218 61.855 62.100 -0.044 0.000 1.105 24 T CB 0.675 69.525 68.868 -0.031 0.000 0.979 24 T HN 0.685 nan 8.240 nan 0.000 0.544 25 N N 1.291 119.969 118.700 -0.036 0.000 2.149 25 N HA -0.123 4.617 4.740 0.000 0.000 0.188 25 N C 1.607 177.107 175.510 -0.017 0.000 1.019 25 N CA 1.685 54.719 53.050 -0.026 0.000 0.857 25 N CB -0.495 37.980 38.487 -0.022 0.000 0.997 25 N HN 0.524 nan 8.380 nan 0.000 0.426 26 V N 1.203 121.107 119.914 -0.017 0.000 2.307 26 V HA -0.197 3.923 4.120 0.000 0.000 0.245 26 V C 2.128 178.216 176.094 -0.011 0.000 1.045 26 V CA 2.176 64.469 62.300 -0.012 0.000 1.024 26 V CB -0.825 30.991 31.823 -0.011 0.000 0.651 26 V HN 0.610 nan 8.190 nan 0.000 0.449 27 E N 0.235 120.427 120.200 -0.014 0.000 2.427 27 E HA -0.139 4.211 4.350 0.000 0.000 0.196 27 E C 2.064 178.658 176.600 -0.010 0.000 1.028 27 E CA 0.637 57.030 56.400 -0.011 0.000 0.864 27 E CB -0.137 29.555 29.700 -0.013 0.000 0.813 27 E HN 0.486 nan 8.360 nan 0.000 0.514 28 L N 1.993 123.209 121.223 -0.012 0.000 2.068 28 L HA -0.081 4.259 4.340 0.000 0.000 0.204 28 L C 2.412 179.281 176.870 -0.002 0.000 1.076 28 L CA 2.151 56.987 54.840 -0.007 0.000 0.753 28 L CB -0.528 41.525 42.059 -0.010 0.000 0.910 28 L HN 0.246 nan 8.230 nan 0.000 0.439 29 S N -1.415 114.283 115.700 -0.003 0.000 2.399 29 S HA -0.250 4.221 4.470 0.000 0.000 0.231 29 S C 1.931 176.531 174.600 -0.000 0.000 1.022 29 S CA 1.218 59.418 58.200 -0.000 0.000 0.983 29 S CB -0.787 62.412 63.200 -0.002 0.000 0.803 29 S HN 0.629 nan 8.310 nan 0.000 0.480 30 E N 1.426 121.625 120.200 -0.002 0.000 2.204 30 E HA -0.104 4.246 4.350 0.000 0.000 0.195 30 E C 1.712 178.312 176.600 0.000 0.000 0.990 30 E CA 0.690 57.089 56.400 -0.001 0.000 0.821 30 E CB 0.008 29.706 29.700 -0.003 0.000 0.750 30 E HN 0.562 nan 8.360 nan 0.000 0.477 31 R N -0.205 120.296 120.500 0.001 0.000 2.388 31 R HA 0.050 4.390 4.340 0.000 0.000 0.247 31 R C 1.041 177.344 176.300 0.005 0.000 0.931 31 R CA 0.346 56.448 56.100 0.003 0.000 1.082 31 R CB 0.962 31.264 30.300 0.003 0.000 1.135 31 R HN 0.106 nan 8.270 nan 0.000 0.525 32 V N -4.918 114.999 119.914 0.005 0.000 3.276 32 V HA 0.494 4.614 4.120 0.000 0.000 0.319 32 V C 0.547 176.644 176.094 0.006 0.000 1.476 32 V CA -0.074 62.230 62.300 0.007 0.000 1.097 32 V CB 0.650 32.479 31.823 0.010 0.000 0.988 32 V HN 0.066 nan 8.190 nan 0.000 0.473 33 A N 0.544 123.366 122.820 0.004 0.000 2.791 33 A HA -0.143 4.177 4.320 0.000 0.000 0.292 33 A C -0.208 177.379 177.584 0.004 0.000 1.487 33 A CA 1.675 53.715 52.037 0.004 0.000 0.760 33 A CB -2.215 16.788 19.000 0.004 0.000 1.031 33 A HN 0.818 nan 8.150 nan 0.000 0.503 34 L N -0.320 120.905 121.223 0.003 0.000 2.393 34 L HA 0.666 5.006 4.340 0.000 0.000 0.260 34 L C 0.692 177.563 176.870 0.002 0.000 1.002 34 L CA -0.288 54.554 54.840 0.003 0.000 0.818 34 L CB 2.404 44.466 42.059 0.005 0.000 1.369 34 L HN 0.610 nan 8.230 nan 0.000 0.412 35 S N 0.198 115.899 115.700 0.002 0.000 2.632 35 S HA 0.414 4.884 4.470 0.000 0.000 0.271 35 S C -2.114 172.486 174.600 0.000 0.000 1.260 35 S CA -1.167 57.033 58.200 0.001 0.000 1.010 35 S CB 1.340 64.540 63.200 0.000 0.000 0.965 35 S HN 0.385 nan 8.310 nan 0.000 0.534 36 P HA -0.228 nan 4.420 nan 0.000 0.216 36 P C 1.812 179.111 177.300 -0.001 0.000 1.167 36 P CA 1.905 65.003 63.100 -0.002 0.000 0.933 36 P CB -0.219 31.479 31.700 -0.004 0.000 0.793 37 S N -1.083 114.617 115.700 -0.000 0.000 2.351 37 S HA -0.098 4.373 4.470 0.000 0.000 0.220 37 S C -0.566 174.036 174.600 0.003 0.000 1.035 37 S CA 2.285 60.486 58.200 0.001 0.000 1.031 37 S CB -1.899 61.301 63.200 0.001 0.000 0.928 37 S HN 0.067 nan 8.310 nan 0.000 0.433 38 P HA -0.086 nan 4.420 nan 0.000 0.215 38 P C 1.934 179.239 177.300 0.007 0.000 1.157 38 P CA 1.083 64.186 63.100 0.005 0.000 0.874 38 P CB -0.410 31.293 31.700 0.004 0.000 0.790 39 C N -1.004 118.300 119.300 0.006 0.000 2.413 39 C HA -0.116 4.345 4.460 0.000 0.000 0.277 39 C C 2.518 177.514 174.990 0.011 0.000 1.265 39 C CA 0.618 59.642 59.018 0.009 0.000 1.752 39 C CB -1.983 25.761 27.740 0.006 0.000 1.998 39 C HN 0.100 nan 8.230 nan 0.000 0.489 40 L N 1.270 122.498 121.223 0.008 0.000 2.131 40 L HA -0.036 4.305 4.340 0.000 0.000 0.210 40 L C 2.727 179.606 176.870 0.014 0.000 1.092 40 L CA 1.927 56.772 54.840 0.009 0.000 0.759 40 L CB -1.055 41.006 42.059 0.004 0.000 0.903 40 L HN 0.390 nan 8.230 nan 0.000 0.435 41 R N -0.817 119.690 120.500 0.012 0.000 2.062 41 R HA -0.077 4.263 4.340 0.000 0.000 0.229 41 R C 2.395 178.705 176.300 0.017 0.000 1.128 41 R CA 1.054 57.162 56.100 0.013 0.000 0.960 41 R CB -0.151 30.155 30.300 0.010 0.000 0.855 41 R HN 0.280 nan 8.270 nan 0.000 0.432 42 R N 0.333 120.842 120.500 0.016 0.000 2.159 42 R HA -0.146 4.195 4.340 0.000 0.000 0.237 42 R C 2.157 178.472 176.300 0.026 0.000 1.131 42 R CA 0.966 57.077 56.100 0.018 0.000 0.982 42 R CB -0.224 30.085 30.300 0.016 0.000 0.868 42 R HN 0.194 nan 8.270 nan 0.000 0.453 43 L N 0.956 122.199 121.223 0.032 0.000 2.127 43 L HA -0.029 4.311 4.340 0.000 0.000 0.203 43 L C 1.942 178.845 176.870 0.055 0.000 1.080 43 L CA 1.771 56.642 54.840 0.051 0.000 0.768 43 L CB -0.376 41.717 42.059 0.056 0.000 0.924 43 L HN -0.192 nan 8.230 nan 0.000 0.444 44 K N -0.304 120.122 120.400 0.043 0.000 2.020 44 K HA -0.230 4.090 4.320 0.000 0.000 0.212 44 K C 2.161 178.779 176.600 0.031 0.000 1.050 44 K CA 2.042 58.352 56.287 0.039 0.000 0.929 44 K CB -0.246 32.270 32.500 0.027 0.000 0.714 44 K HN 0.473 nan 8.250 nan 0.000 0.443 45 Q N -0.208 119.606 119.800 0.024 0.000 2.061 45 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 45 Q C 2.147 178.158 176.000 0.017 0.000 0.984 45 Q CA 1.717 57.531 55.803 0.017 0.000 0.846 45 Q CB -0.202 28.545 28.738 0.014 0.000 0.902 45 Q HN 0.271 nan 8.270 nan 0.000 0.421 46 L N 0.677 121.913 121.223 0.022 0.000 2.127 46 L HA -0.221 4.119 4.340 0.000 0.000 0.211 46 L C 2.220 179.096 176.870 0.010 0.000 1.089 46 L CA 1.186 56.037 54.840 0.018 0.000 0.757 46 L CB -0.353 41.722 42.059 0.027 0.000 0.899 46 L HN 0.273 nan 8.230 nan 0.000 0.434 47 E N -0.170 120.042 120.200 0.020 0.000 2.033 47 E HA -0.175 4.175 4.350 0.000 0.000 0.189 47 E C 1.638 178.239 176.600 0.001 0.000 0.979 47 E CA 1.155 57.559 56.400 0.007 0.000 0.802 47 E CB -0.190 29.536 29.700 0.042 0.000 0.763 47 E HN 0.463 nan 8.360 nan 0.000 0.449 48 D N 1.094 121.501 120.400 0.011 0.000 2.221 48 D HA -0.111 4.529 4.640 0.000 0.000 0.204 48 D C 1.582 177.883 176.300 0.002 0.000 0.982 48 D CA 1.062 55.066 54.000 0.007 0.000 0.857 48 D CB -0.174 40.632 40.800 0.011 0.000 0.934 48 D HN 0.158 nan 8.370 nan 0.000 0.475 49 A N -0.411 122.410 122.820 0.002 0.000 2.238 49 A HA 0.399 4.719 4.320 0.000 0.000 0.208 49 A C 1.921 179.502 177.584 -0.005 0.000 1.177 49 A CA 1.101 53.137 52.037 -0.001 0.000 0.804 49 A CB -0.263 18.737 19.000 0.001 0.000 0.823 49 A HN 0.253 nan 8.150 nan 0.000 0.482 50 G N -0.530 108.264 108.800 -0.010 0.000 2.205 50 G HA2 -0.321 3.639 3.960 0.000 0.000 0.261 50 G HA3 -0.321 3.639 3.960 0.000 0.000 0.261 50 G C 0.980 175.867 174.900 -0.022 0.000 0.980 50 G CA 0.533 45.623 45.100 -0.016 0.000 0.632 50 G HN 0.431 nan 8.290 nan 0.000 0.533 51 I N 0.173 120.732 120.570 -0.018 0.000 2.142 51 I HA -0.073 4.098 4.170 0.000 0.000 0.240 51 I C 1.388 177.480 176.117 -0.042 0.000 1.078 51 I CA 1.223 62.512 61.300 -0.018 0.000 1.343 51 I CB -0.336 37.660 38.000 -0.006 0.000 1.046 51 I HN 0.075 nan 8.210 nan 0.000 0.405 52 V N 2.628 122.500 119.914 -0.070 0.000 2.353 52 V HA 0.106 4.226 4.120 0.000 0.000 0.264 52 V C 1.189 177.173 176.094 -0.184 0.000 1.049 52 V CA 0.043 62.249 62.300 -0.156 0.000 0.896 52 V CB 0.884 32.578 31.823 -0.216 0.000 1.025 52 V HN 0.261 nan 8.190 nan 0.000 0.475 53 R N 3.139 123.543 120.500 -0.161 0.000 2.057 53 R HA 0.019 4.359 4.340 0.000 0.000 0.229 53 R C 0.508 176.707 176.300 -0.168 0.000 1.136 53 R CA 1.058 57.084 56.100 -0.124 0.000 0.952 53 R CB 0.119 30.373 30.300 -0.077 0.000 0.848 53 R HN 0.886 nan 8.270 nan 0.000 0.430 54 Q N -2.019 117.633 119.800 -0.247 0.000 2.633 54 Q HA 0.280 4.620 4.340 0.000 0.000 0.289 54 Q C -1.715 174.064 176.000 -0.368 0.000 0.940 54 Q CA -0.979 54.672 55.803 -0.254 0.000 0.785 54 Q CB 0.961 29.644 28.738 -0.092 0.000 1.467 54 Q HN -0.034 nan 8.270 nan 0.000 0.401 55 Y N 0.117 120.418 120.300 0.001 0.000 2.331 55 Y HA 0.815 5.365 4.550 0.000 0.000 0.338 55 Y C -0.227 175.670 175.900 -0.004 0.000 0.992 55 Y CA -0.319 57.780 58.100 -0.001 0.000 1.121 55 Y CB 2.299 40.758 38.460 -0.002 0.000 1.184 55 Y HN 0.799 nan 8.280 nan 0.000 0.469 56 A N 1.891 124.790 122.820 0.132 0.000 2.422 56 A HA 0.863 5.183 4.320 0.000 0.000 0.302 56 A C -1.011 176.604 177.584 0.051 0.000 1.041 56 A CA -0.803 51.274 52.037 0.067 0.000 0.708 56 A CB 0.818 19.837 19.000 0.032 0.000 1.257 56 A HN 0.837 nan 8.150 nan 0.000 0.414 57 A N 2.330 125.168 122.820 0.030 0.000 2.362 57 A HA 0.603 4.923 4.320 0.000 0.000 0.276 57 A C -0.242 177.343 177.584 0.001 0.000 1.153 57 A CA -0.187 51.858 52.037 0.013 0.000 0.813 57 A CB -0.278 18.724 19.000 0.004 0.000 1.081 57 A HN 0.806 nan 8.150 nan 0.000 0.507 58 L N 3.862 125.084 121.223 -0.001 0.000 2.275 58 L HA 0.425 4.765 4.340 0.000 0.000 0.288 58 L C -0.178 176.683 176.870 -0.015 0.000 1.046 58 L CA -0.208 54.627 54.840 -0.008 0.000 0.805 58 L CB 0.711 42.767 42.059 -0.004 0.000 1.193 58 L HN 0.600 nan 8.230 nan 0.000 0.426 59 L N 1.562 122.764 121.223 -0.036 0.000 2.376 59 L HA 0.460 4.800 4.340 0.000 0.000 0.267 59 L C 0.459 177.299 176.870 -0.050 0.000 1.035 59 L CA -0.546 54.265 54.840 -0.048 0.000 0.800 59 L CB 1.823 43.837 42.059 -0.075 0.000 1.290 59 L HN 0.551 nan 8.230 nan 0.000 0.462 60 S N 0.221 115.894 115.700 -0.045 0.000 2.420 60 S HA 0.316 4.786 4.470 0.000 0.000 0.313 60 S C -1.809 172.751 174.600 -0.066 0.000 1.079 60 S CA -1.525 56.657 58.200 -0.030 0.000 1.104 60 S CB 1.164 64.363 63.200 -0.003 0.000 0.969 60 S HN 0.296 nan 8.310 nan 0.000 0.471 61 P HA -0.220 nan 4.420 nan 0.000 0.217 61 P C 1.414 178.709 177.300 -0.009 0.000 1.158 61 P CA 1.211 64.246 63.100 -0.108 0.000 0.887 61 P CB 0.107 31.814 31.700 0.012 0.000 0.792 62 E N -0.417 119.798 120.200 0.024 0.000 2.058 62 E HA -0.233 4.117 4.350 0.000 0.000 0.194 62 E C 2.135 178.741 176.600 0.010 0.000 0.997 62 E CA 1.844 58.261 56.400 0.028 0.000 0.801 62 E CB -0.544 29.175 29.700 0.032 0.000 0.746 62 E HN 0.144 nan 8.360 nan 0.000 0.450 63 S N 0.265 115.964 115.700 -0.002 0.000 2.392 63 S HA -0.170 4.300 4.470 0.000 0.000 0.232 63 S C 1.715 176.308 174.600 -0.013 0.000 1.041 63 S CA 1.762 59.958 58.200 -0.008 0.000 1.026 63 S CB -0.387 62.804 63.200 -0.015 0.000 0.845 63 S HN 0.278 nan 8.310 nan 0.000 0.465 64 V N -1.345 118.555 119.914 -0.024 0.000 2.933 64 V HA 0.552 4.672 4.120 0.000 0.000 0.374 64 V C 0.292 176.379 176.094 -0.012 0.000 1.321 64 V CA 0.078 62.363 62.300 -0.026 0.000 1.290 64 V CB -1.409 30.383 31.823 -0.051 0.000 1.346 64 V HN 0.465 nan 8.190 nan 0.000 0.560 65 N N -0.563 118.140 118.700 0.005 0.000 2.929 65 N HA -0.217 4.523 4.740 0.000 0.000 0.234 65 N C 0.019 175.558 175.510 0.048 0.000 0.908 65 N CA 1.490 54.555 53.050 0.024 0.000 0.993 65 N CB -1.656 36.845 38.487 0.023 0.000 1.075 65 N HN 0.637 nan 8.380 nan 0.000 0.603 66 L N 0.739 121.989 121.223 0.046 0.000 2.462 66 L HA 0.266 4.606 4.340 0.000 0.000 0.283 66 L C 1.605 178.572 176.870 0.161 0.000 1.166 66 L CA 0.217 55.124 54.840 0.110 0.000 0.964 66 L CB 0.183 42.281 42.059 0.065 0.000 1.294 66 L HN 0.324 nan 8.230 nan 0.000 0.449 67 G N 3.303 112.187 108.800 0.141 0.000 3.126 67 G HA2 0.169 4.129 3.960 0.000 0.000 0.224 67 G HA3 0.169 4.129 3.960 0.000 0.000 0.224 67 G C -0.000 174.966 174.900 0.111 0.000 1.142 67 G CA -0.031 45.136 45.100 0.111 0.000 0.759 67 G HN 0.313 nan 8.290 nan 0.000 0.550 68 L N 0.792 122.108 121.223 0.156 0.000 2.377 68 L HA 0.471 4.811 4.340 0.000 0.000 0.270 68 L C -0.568 176.351 176.870 0.082 0.000 0.991 68 L CA -1.050 53.867 54.840 0.127 0.000 0.851 68 L CB 1.832 43.972 42.059 0.135 0.000 1.218 68 L HN 0.102 nan 8.230 nan 0.000 0.420 69 Q N 3.910 123.646 119.800 -0.107 0.000 2.390 69 Q HA 0.764 5.105 4.340 0.000 0.000 0.249 69 Q C -1.023 174.760 176.000 -0.362 0.000 0.996 69 Q CA -0.444 55.020 55.803 -0.565 0.000 0.899 69 Q CB 1.226 29.555 28.738 -0.680 0.000 1.216 69 Q HN 0.801 nan 8.270 nan 0.000 0.465 70 A N 4.371 126.979 122.820 -0.353 0.000 2.304 70 A HA 0.624 4.944 4.320 0.000 0.000 0.323 70 A C -1.385 175.932 177.584 -0.445 0.000 1.195 70 A CA -0.520 51.304 52.037 -0.356 0.000 0.826 70 A CB 0.486 19.389 19.000 -0.162 0.000 1.184 70 A HN 0.747 nan 8.150 nan 0.000 0.496 71 F N 2.554 122.370 119.950 -0.222 0.000 2.361 71 F HA 0.477 5.004 4.527 0.000 0.000 0.364 71 F C 0.116 175.868 175.800 -0.079 0.000 1.117 71 F CA -0.247 57.693 58.000 -0.101 0.000 1.071 71 F CB 1.248 40.197 39.000 -0.084 0.000 1.188 71 F HN 0.349 nan 8.300 nan 0.000 0.464 72 I N 4.085 124.765 120.570 0.184 0.000 2.412 72 I HA 0.473 4.643 4.170 0.000 0.000 0.296 72 I C -0.351 175.891 176.117 0.207 0.000 0.987 72 I CA -0.956 60.452 61.300 0.181 0.000 1.180 72 I CB 1.809 39.961 38.000 0.254 0.000 1.340 72 I HN 0.405 nan 8.210 nan 0.000 0.455 73 R N 5.127 125.723 120.500 0.159 0.000 2.275 73 R HA 0.485 4.825 4.340 0.000 0.000 0.326 73 R C -0.791 175.589 176.300 0.134 0.000 0.973 73 R CA -0.450 55.740 56.100 0.150 0.000 0.854 73 R CB 1.748 32.106 30.300 0.098 0.000 1.156 73 R HN 0.525 nan 8.270 nan 0.000 0.487 74 V N 0.624 120.637 119.914 0.164 0.000 2.667 74 V HA 0.793 4.914 4.120 0.000 0.000 0.308 74 V C -0.257 175.865 176.094 0.046 0.000 1.048 74 V CA -0.475 61.869 62.300 0.074 0.000 0.928 74 V CB 2.096 33.935 31.823 0.028 0.000 1.004 74 V HN 0.769 nan 8.190 nan 0.000 0.444 75 S N 5.469 121.150 115.700 -0.031 0.000 2.607 75 S HA 0.805 5.275 4.470 0.000 0.000 0.303 75 S C -0.630 173.887 174.600 -0.138 0.000 1.086 75 S CA -0.865 57.322 58.200 -0.023 0.000 0.995 75 S CB 1.666 64.863 63.200 -0.004 0.000 1.084 75 S HN 0.845 nan 8.310 nan 0.000 0.507 76 I N 1.987 122.496 120.570 -0.101 0.000 2.474 76 I HA 0.419 4.589 4.170 0.000 0.000 0.294 76 I C 0.612 176.688 176.117 -0.067 0.000 1.005 76 I CA -1.040 60.157 61.300 -0.171 0.000 1.113 76 I CB 1.999 39.874 38.000 -0.209 0.000 1.289 76 I HN 0.819 nan 8.210 nan 0.000 0.436 77 R N 4.588 125.050 120.500 -0.062 0.000 2.784 77 R HA 0.157 4.497 4.340 0.000 0.000 0.266 77 R C -0.292 176.013 176.300 0.009 0.000 1.044 77 R CA -0.491 55.600 56.100 -0.014 0.000 1.151 77 R CB 0.710 31.012 30.300 0.002 0.000 1.037 77 R HN 0.492 nan 8.270 nan 0.000 0.478 78 K N 1.385 121.796 120.400 0.019 0.000 2.262 78 K HA 0.324 4.644 4.320 0.000 0.000 0.288 78 K C -1.353 175.270 176.600 0.038 0.000 1.090 78 K CA -0.040 56.264 56.287 0.028 0.000 0.918 78 K CB 0.504 33.017 32.500 0.023 0.000 1.139 78 K HN 0.698 nan 8.250 nan 0.000 0.462 79 A N 3.539 126.390 122.820 0.052 0.000 2.589 79 A HA 0.289 4.609 4.320 0.000 0.000 0.296 79 A C -1.423 176.205 177.584 0.074 0.000 1.062 79 A CA -0.976 51.100 52.037 0.065 0.000 0.686 79 A CB 0.997 20.052 19.000 0.091 0.000 1.282 79 A HN 0.603 nan 8.150 nan 0.000 0.404 80 K N 1.774 122.211 120.400 0.061 0.000 2.473 80 K HA 0.179 4.499 4.320 0.000 0.000 0.277 80 K C -0.272 176.378 176.600 0.084 0.000 1.052 80 K CA 1.504 57.825 56.287 0.057 0.000 1.114 80 K CB -0.290 32.233 32.500 0.037 0.000 0.869 80 K HN 0.591 nan 8.250 nan 0.000 0.481 81 D N 1.894 122.343 120.400 0.082 0.000 3.012 81 D HA -0.251 4.389 4.640 0.000 0.000 0.222 81 D C 0.539 176.927 176.300 0.147 0.000 1.167 81 D CA 1.120 55.179 54.000 0.098 0.000 0.854 81 D CB -1.270 39.580 40.800 0.084 0.000 1.107 81 D HN 0.607 nan 8.370 nan 0.000 0.421 82 A N 0.147 123.052 122.820 0.140 0.000 1.969 82 A HA -0.150 4.170 4.320 0.000 0.000 0.218 82 A C 2.225 179.842 177.584 0.055 0.000 1.169 82 A CA 1.257 53.363 52.037 0.116 0.000 0.635 82 A CB -0.037 18.999 19.000 0.061 0.000 0.810 82 A HN 0.301 nan 8.150 nan 0.000 0.445 83 R N -0.659 119.882 120.500 0.067 0.000 2.119 83 R HA -0.037 4.303 4.340 0.000 0.000 0.222 83 R C 1.744 178.081 176.300 0.062 0.000 1.088 83 R CA 1.297 57.438 56.100 0.067 0.000 0.984 83 R CB -0.183 30.206 30.300 0.148 0.000 0.884 83 R HN 0.479 nan 8.270 nan 0.000 0.447 84 E N 0.681 120.923 120.200 0.069 0.000 2.112 84 E HA -0.102 4.248 4.350 0.000 0.000 0.190 84 E C 1.432 178.053 176.600 0.035 0.000 0.979 84 E CA 0.982 57.408 56.400 0.043 0.000 0.814 84 E CB -0.028 29.701 29.700 0.048 0.000 0.762 84 E HN 0.208 nan 8.360 nan 0.000 0.460 85 D N -0.247 120.217 120.400 0.106 0.000 2.149 85 D HA -0.126 4.514 4.640 0.000 0.000 0.201 85 D C 1.648 178.046 176.300 0.164 0.000 0.972 85 D CA 0.576 54.683 54.000 0.179 0.000 0.835 85 D CB -0.252 40.760 40.800 0.353 0.000 0.966 85 D HN 0.118 nan 8.370 nan 0.000 0.476 86 F N 2.125 121.959 119.950 -0.194 0.000 2.075 86 F HA -0.112 4.415 4.527 0.000 0.000 0.297 86 F C 2.281 177.793 175.800 -0.480 0.000 1.113 86 F CA 1.329 58.994 58.000 -0.559 0.000 1.218 86 F CB -0.552 38.089 39.000 -0.598 0.000 0.984 86 F HN -0.067 nan 8.300 nan 0.000 0.472 87 A N 0.481 123.094 122.820 -0.346 0.000 1.873 87 A HA -0.154 4.166 4.320 0.000 0.000 0.218 87 A C 2.428 179.777 177.584 -0.392 0.000 1.193 87 A CA 2.378 54.187 52.037 -0.380 0.000 0.629 87 A CB -1.679 17.225 19.000 -0.159 0.000 0.826 87 A HN 0.516 nan 8.150 nan 0.000 0.447 88 A N -0.872 121.791 122.820 -0.260 0.000 1.969 88 A HA -0.006 4.314 4.320 0.000 0.000 0.218 88 A C 2.389 179.770 177.584 -0.339 0.000 1.169 88 A CA 1.982 53.885 52.037 -0.224 0.000 0.635 88 A CB -0.649 18.285 19.000 -0.110 0.000 0.810 88 A HN 0.480 nan 8.150 nan 0.000 0.445 89 S N -0.875 114.542 115.700 -0.473 0.000 2.371 89 S HA -0.089 4.381 4.470 0.000 0.000 0.224 89 S C 1.804 175.472 174.600 -1.552 0.000 1.029 89 S CA 1.045 58.774 58.200 -0.785 0.000 0.978 89 S CB -0.413 62.440 63.200 -0.578 0.000 0.833 89 S HN 0.359 nan 8.310 nan 0.000 0.466 90 V N 2.220 121.258 119.914 -1.459 0.000 2.759 90 V HA -0.069 4.051 4.120 0.000 0.000 0.256 90 V C 2.081 177.816 176.094 -0.599 0.000 1.080 90 V CA 1.449 63.027 62.300 -1.202 0.000 1.101 90 V CB -0.494 30.751 31.823 -0.964 0.000 0.698 90 V HN 0.345 nan 8.190 nan 0.000 0.477 91 R N -0.320 119.877 120.500 -0.505 0.000 2.189 91 R HA 0.023 4.363 4.340 0.000 0.000 0.218 91 R C 1.753 177.934 176.300 -0.198 0.000 1.074 91 R CA 0.801 56.733 56.100 -0.279 0.000 0.991 91 R CB -0.062 30.103 30.300 -0.225 0.000 0.883 91 R HN 0.406 nan 8.270 nan 0.000 0.457 92 K N -0.589 119.651 120.400 -0.267 0.000 2.397 92 K HA 0.064 4.384 4.320 0.000 0.000 0.202 92 K C -0.793 175.894 176.600 0.146 0.000 1.022 92 K CA -0.179 56.060 56.287 -0.080 0.000 1.141 92 K CB 0.625 33.085 32.500 -0.068 0.000 0.857 92 K HN 0.019 nan 8.250 nan 0.000 0.514 93 W N 1.833 123.133 121.300 -0.001 0.000 2.288 93 W HA 0.268 4.928 4.660 0.000 0.000 0.325 93 W C -2.220 174.300 176.519 0.002 0.000 1.019 93 W CA -2.919 54.458 57.345 0.053 0.000 1.403 93 W CB 0.683 30.228 29.460 0.142 0.000 1.226 93 W HN -0.053 nan 8.180 nan 0.000 0.391 94 P HA -0.187 nan 4.420 nan 0.000 0.219 94 P C 1.516 178.808 177.300 -0.013 0.000 1.150 94 P CA 1.768 64.906 63.100 0.064 0.000 0.814 94 P CB 0.275 32.002 31.700 0.044 0.000 0.787 95 E N -0.186 119.972 120.200 -0.070 0.000 2.265 95 E HA -0.063 4.287 4.350 0.000 0.000 0.196 95 E C 0.229 176.639 176.600 -0.317 0.000 0.996 95 E CA 0.723 56.931 56.400 -0.321 0.000 0.832 95 E CB -0.700 28.610 29.700 -0.649 0.000 0.756 95 E HN 0.077 nan 8.360 nan 0.000 0.491 96 V N 2.551 122.406 119.914 -0.099 0.000 2.353 96 V HA 0.007 4.127 4.120 0.000 0.000 0.264 96 V C 1.077 177.158 176.094 -0.021 0.000 1.049 96 V CA -0.208 62.072 62.300 -0.033 0.000 0.896 96 V CB 0.970 32.884 31.823 0.152 0.000 1.025 96 V HN 0.070 nan 8.190 nan 0.000 0.475 97 L N 4.056 125.268 121.223 -0.019 0.000 2.102 97 L HA 0.113 4.453 4.340 0.000 0.000 0.202 97 L C 1.249 178.101 176.870 -0.030 0.000 1.076 97 L CA 1.367 56.212 54.840 0.008 0.000 0.761 97 L CB -0.150 41.964 42.059 0.092 0.000 0.921 97 L HN 0.825 nan 8.230 nan 0.000 0.444 98 S N -2.712 112.958 115.700 -0.050 0.000 2.627 98 S HA 0.636 5.106 4.470 0.000 0.000 0.283 98 S C -1.027 173.426 174.600 -0.246 0.000 1.127 98 S CA -1.058 57.032 58.200 -0.183 0.000 0.863 98 S CB 1.973 65.102 63.200 -0.118 0.000 1.121 98 S HN 0.098 nan 8.310 nan 0.000 0.479 99 C N 2.148 121.128 119.300 -0.533 0.000 2.752 99 C HA 0.802 5.262 4.460 0.000 0.000 0.360 99 C C -2.233 172.468 174.990 -0.482 0.000 1.081 99 C CA -0.587 58.244 59.018 -0.312 0.000 1.272 99 C CB -0.451 27.180 27.740 -0.183 0.000 1.754 99 C HN 0.795 nan 8.230 nan 0.000 0.483 100 F N 4.204 124.277 119.950 0.204 0.000 2.547 100 F HA 0.675 5.202 4.527 0.000 0.000 0.316 100 F C 0.607 176.497 175.800 0.151 0.000 1.121 100 F CA -0.359 57.736 58.000 0.158 0.000 0.911 100 F CB 1.715 40.773 39.000 0.097 0.000 1.179 100 F HN 0.848 nan 8.300 nan 0.000 0.443 101 A N 4.721 127.670 122.820 0.215 0.000 2.409 101 A HA 0.654 4.974 4.320 0.000 0.000 0.267 101 A C -0.644 176.880 177.584 -0.101 0.000 1.127 101 A CA -0.127 51.767 52.037 -0.239 0.000 0.795 101 A CB 0.037 18.888 19.000 -0.250 0.000 1.061 101 A HN 0.795 nan 8.150 nan 0.000 0.502 102 L N 1.833 122.960 121.223 -0.161 0.000 2.323 102 L HA 0.523 4.863 4.340 0.000 0.000 0.265 102 L C 0.724 177.541 176.870 -0.088 0.000 1.012 102 L CA -0.885 53.912 54.840 -0.071 0.000 0.820 102 L CB 2.456 44.504 42.059 -0.019 0.000 1.334 102 L HN 0.849 nan 8.230 nan 0.000 0.427 103 T N -1.042 113.475 114.554 -0.061 0.000 2.904 103 T HA 0.672 5.023 4.350 0.000 0.000 0.290 103 T C 0.364 175.038 174.700 -0.043 0.000 1.018 103 T CA 0.204 62.273 62.100 -0.051 0.000 1.075 103 T CB 1.673 70.515 68.868 -0.043 0.000 0.986 103 T HN 1.071 nan 8.240 nan 0.000 0.523 104 G N 1.342 110.120 108.800 -0.036 0.000 2.500 104 G HA2 -0.159 3.801 3.960 0.000 0.000 0.209 104 G HA3 -0.159 3.801 3.960 0.000 0.000 0.209 104 G C 0.371 175.257 174.900 -0.023 0.000 1.283 104 G CA 0.030 45.113 45.100 -0.028 0.000 0.960 104 G HN 0.665 nan 8.290 nan 0.000 0.528 105 E N -0.035 120.156 120.200 -0.016 0.000 2.038 105 E HA -0.056 4.294 4.350 0.000 0.000 0.195 105 E C 1.847 178.444 176.600 -0.005 0.000 1.000 105 E CA 1.619 58.014 56.400 -0.009 0.000 0.803 105 E CB -0.280 29.418 29.700 -0.003 0.000 0.750 105 E HN 0.849 nan 8.360 nan 0.000 0.448 106 T N -0.029 114.525 114.554 -0.000 0.000 2.884 106 T HA 0.013 4.363 4.350 0.000 0.000 0.298 106 T C 0.544 175.235 174.700 -0.016 0.000 0.998 106 T CA -0.736 61.373 62.100 0.015 0.000 1.124 106 T CB 1.240 70.135 68.868 0.045 0.000 0.931 106 T HN -0.142 nan 8.240 nan 0.000 0.531 107 D N 1.985 122.381 120.400 -0.008 0.000 2.091 107 D HA 0.045 4.685 4.640 0.000 0.000 0.199 107 D C 0.054 176.166 176.300 -0.312 0.000 0.980 107 D CA 1.578 55.503 54.000 -0.125 0.000 0.831 107 D CB 0.026 40.837 40.800 0.018 0.000 0.987 107 D HN 0.659 nan 8.370 nan 0.000 0.460 108 Y N -1.009 119.338 120.300 0.079 0.000 2.598 108 Y HA 0.509 5.059 4.550 0.000 0.000 0.340 108 Y C -0.536 175.467 175.900 0.171 0.000 1.038 108 Y CA -1.204 56.988 58.100 0.153 0.000 1.100 108 Y CB 1.982 40.579 38.460 0.228 0.000 1.281 108 Y HN -0.256 nan 8.280 nan 0.000 0.488 109 L N 3.041 124.498 121.223 0.390 0.000 2.528 109 L HA 0.552 4.892 4.340 0.000 0.000 0.267 109 L C -1.857 175.223 176.870 0.350 0.000 0.961 109 L CA -0.444 54.596 54.840 0.332 0.000 0.866 109 L CB 1.080 43.308 42.059 0.282 0.000 1.248 109 L HN 0.511 nan 8.230 nan 0.000 0.404 110 L N 3.121 124.527 121.223 0.304 0.000 2.352 110 L HA 0.640 4.981 4.340 0.000 0.000 0.269 110 L C -0.271 176.709 176.870 0.182 0.000 1.034 110 L CA -0.712 54.258 54.840 0.217 0.000 0.806 110 L CB 1.520 43.706 42.059 0.212 0.000 1.244 110 L HN 0.650 nan 8.230 nan 0.000 0.447 111 Q N 1.661 121.485 119.800 0.040 0.000 2.339 111 Q HA 0.678 5.019 4.340 0.000 0.000 0.268 111 Q C -1.505 174.326 176.000 -0.282 0.000 1.027 111 Q CA -0.460 55.178 55.803 -0.275 0.000 0.759 111 Q CB 1.941 30.548 28.738 -0.218 0.000 1.244 111 Q HN 0.836 nan 8.270 nan 0.000 0.464 112 A N 3.571 126.169 122.820 -0.370 0.000 2.350 112 A HA 0.869 5.189 4.320 0.000 0.000 0.318 112 A C -1.609 175.607 177.584 -0.615 0.000 1.132 112 A CA -0.526 51.290 52.037 -0.369 0.000 0.811 112 A CB 1.089 19.954 19.000 -0.224 0.000 1.313 112 A HN 0.686 nan 8.150 nan 0.000 0.454 113 F N -0.024 119.501 119.950 -0.708 0.000 2.547 113 F HA 0.720 5.247 4.527 0.000 0.000 0.316 113 F C -0.944 174.357 175.800 -0.832 0.000 1.121 113 F CA -0.170 57.515 58.000 -0.525 0.000 0.911 113 F CB 2.061 40.868 39.000 -0.321 0.000 1.179 113 F HN 0.456 nan 8.300 nan 0.000 0.443 114 F N 0.089 120.139 119.950 0.165 0.000 2.613 114 F HA 0.308 4.835 4.527 0.000 0.000 0.314 114 F C 1.120 176.992 175.800 0.119 0.000 1.075 114 F CA -0.840 57.236 58.000 0.128 0.000 0.945 114 F CB 1.811 40.916 39.000 0.175 0.000 1.310 114 F HN 0.441 nan 8.300 nan 0.000 0.467 115 T N -1.293 113.427 114.554 0.277 0.000 2.777 115 T HA 0.002 4.352 4.350 0.000 0.000 0.266 115 T C 0.011 174.797 174.700 0.144 0.000 1.040 115 T CA 2.088 64.287 62.100 0.164 0.000 1.141 115 T CB -0.439 68.498 68.868 0.113 0.000 0.868 115 T HN 0.752 nan 8.240 nan 0.000 0.444 119 A N 1.054 123.938 122.820 0.107 0.000 1.883 119 A HA -0.079 4.242 4.320 0.000 0.000 0.217 119 A C 1.960 179.601 177.584 0.095 0.000 1.186 119 A CA 1.496 53.632 52.037 0.164 0.000 0.624 119 A CB -0.908 18.245 19.000 0.255 0.000 0.822 119 A HN 0.271 nan 8.150 nan 0.000 0.444 120 F N 1.282 121.087 119.950 -0.241 0.000 2.095 120 F HA -0.177 4.350 4.527 0.000 0.000 0.298 120 F C 2.679 178.351 175.800 -0.213 0.000 1.104 120 F CA 1.928 59.561 58.000 -0.611 0.000 1.232 120 F CB -0.408 38.304 39.000 -0.480 0.000 0.987 120 F HN 0.208 nan 8.300 nan 0.000 0.475 121 S N -1.013 114.725 115.700 0.064 0.000 2.365 121 S HA -0.342 4.128 4.470 0.000 0.000 0.225 121 S C 1.867 176.443 174.600 -0.040 0.000 1.039 121 S CA 1.758 59.977 58.200 0.031 0.000 1.033 121 S CB -0.779 62.467 63.200 0.077 0.000 0.887 121 S HN 0.644 nan 8.310 nan 0.000 0.447 122 H N 0.255 119.285 119.070 -0.067 0.000 2.353 122 H HA -0.059 4.497 4.556 0.000 0.000 0.300 122 H C 1.819 177.082 175.328 -0.108 0.000 1.090 122 H CA 1.816 57.827 56.048 -0.062 0.000 1.327 122 H CB -0.442 29.314 29.762 -0.010 0.000 1.383 122 H HN 0.398 nan 8.280 nan 0.000 0.508 123 F N 0.075 119.867 119.950 -0.263 0.000 2.046 123 F HA -0.220 4.308 4.527 0.000 0.000 0.297 123 F C 2.326 177.835 175.800 -0.485 0.000 1.123 123 F CA 1.754 59.534 58.000 -0.367 0.000 1.199 123 F CB -0.920 37.912 39.000 -0.280 0.000 0.972 123 F HN 0.051 nan 8.300 nan 0.000 0.474 124 V N 0.483 120.115 119.914 -0.471 0.000 2.233 124 V HA -0.329 3.791 4.120 0.000 0.000 0.247 124 V C 2.405 178.269 176.094 -0.383 0.000 1.050 124 V CA 2.120 64.137 62.300 -0.471 0.000 1.010 124 V CB -0.766 30.808 31.823 -0.415 0.000 0.637 124 V HN 0.332 nan 8.190 nan 0.000 0.444 125 L N -0.049 121.001 121.223 -0.289 0.000 2.056 125 L HA -0.111 4.229 4.340 0.000 0.000 0.207 125 L C 1.692 178.398 176.870 -0.273 0.000 1.078 125 L CA 1.893 56.603 54.840 -0.216 0.000 0.749 125 L CB -0.823 41.154 42.059 -0.138 0.000 0.901 125 L HN 0.384 nan 8.230 nan 0.000 0.433 126 D N -2.917 117.237 120.400 -0.409 0.000 2.395 126 D HA 0.108 4.748 4.640 0.000 0.000 0.213 126 D C 1.443 177.476 176.300 -0.444 0.000 1.110 126 D CA 0.387 54.133 54.000 -0.424 0.000 0.835 126 D CB 0.802 41.244 40.800 -0.597 0.000 0.965 126 D HN 0.170 nan 8.370 nan 0.000 0.505 127 T N -0.599 113.608 114.554 -0.579 0.000 3.434 127 T HA 0.070 4.420 4.350 0.000 0.000 0.279 127 T C 1.322 175.584 174.700 -0.729 0.000 0.955 127 T CA -0.243 61.449 62.100 -0.680 0.000 1.048 127 T CB 0.260 68.534 68.868 -0.991 0.000 1.186 127 T HN -0.064 nan 8.240 nan 0.000 0.485 128 L N 1.829 122.471 121.223 -0.968 0.000 1.973 128 L HA 0.270 4.610 4.340 0.000 0.000 0.208 128 L C 1.978 178.749 176.870 -0.164 0.000 1.073 128 L CA 1.780 56.297 54.840 -0.538 0.000 0.746 128 L CB -0.556 41.196 42.059 -0.512 0.000 0.891 128 L HN 0.223 nan 8.230 nan 0.000 0.433 129 L N -0.612 120.492 121.223 -0.198 0.000 2.376 129 L HA -0.083 4.258 4.340 0.000 0.000 0.219 129 L C 2.276 179.112 176.870 -0.056 0.000 1.133 129 L CA 1.026 55.808 54.840 -0.097 0.000 0.816 129 L CB -0.604 41.394 42.059 -0.102 0.000 0.933 129 L HN 0.483 nan 8.230 nan 0.000 0.449 130 S N -2.653 113.002 115.700 -0.076 0.000 2.528 130 S HA -0.065 4.405 4.470 0.000 0.000 0.219 130 S C 0.994 175.627 174.600 0.054 0.000 0.985 130 S CA -0.280 57.901 58.200 -0.031 0.000 0.914 130 S CB -0.387 62.764 63.200 -0.081 0.000 0.776 130 S HN 0.371 nan 8.310 nan 0.000 0.526 131 H N 2.697 121.773 119.070 0.009 0.000 2.848 131 H HA 0.052 4.609 4.556 0.000 0.000 0.341 131 H C 1.508 176.844 175.328 0.014 0.000 1.060 131 H CA 1.125 57.221 56.048 0.079 0.000 1.444 131 H CB 0.607 30.489 29.762 0.200 0.000 1.446 131 H HN 0.611 nan 8.280 nan 0.000 0.583 132 H N 2.612 121.648 119.070 -0.056 0.000 2.319 132 H HA -0.071 4.486 4.556 0.000 0.000 0.299 132 H C 1.873 177.286 175.328 0.141 0.000 1.092 132 H CA 1.526 57.581 56.048 0.013 0.000 1.302 132 H CB -0.520 29.193 29.762 -0.082 0.000 1.373 132 H HN 0.631 nan 8.280 nan 0.000 0.497 133 G N 0.811 109.344 108.800 -0.445 0.000 2.679 133 G HA2 0.017 3.977 3.960 0.000 0.000 0.212 133 G HA3 0.017 3.977 3.960 0.000 0.000 0.212 133 G C 0.048 174.829 174.900 -0.198 0.000 1.137 133 G CA 0.464 45.406 45.100 -0.263 0.000 0.787 133 G HN 0.315 nan 8.290 nan 0.000 0.534 134 V N 1.033 120.874 119.914 -0.122 0.000 2.389 134 V HA 0.161 4.281 4.120 0.000 0.000 0.264 134 V C 1.087 177.113 176.094 -0.114 0.000 1.049 134 V CA -0.102 62.060 62.300 -0.229 0.000 0.932 134 V CB 1.239 32.970 31.823 -0.154 0.000 1.011 134 V HN 0.409 nan 8.190 nan 0.000 0.475 135 Q N 2.913 122.639 119.800 -0.123 0.000 2.297 135 Q HA 0.071 4.411 4.340 0.000 0.000 0.203 135 Q C 0.401 176.374 176.000 -0.046 0.000 0.931 135 Q CA 0.812 56.578 55.803 -0.061 0.000 0.885 135 Q CB 0.608 29.317 28.738 -0.050 0.000 0.991 135 Q HN 0.839 nan 8.270 nan 0.000 0.498 136 D N -1.680 118.686 120.400 -0.057 0.000 2.623 136 D HA 0.559 5.199 4.640 0.000 0.000 0.241 136 D C -1.996 174.294 176.300 -0.016 0.000 1.241 136 D CA -0.207 53.778 54.000 -0.025 0.000 0.788 136 D CB 2.360 43.153 40.800 -0.012 0.000 1.413 136 D HN 0.108 nan 8.370 nan 0.000 0.429 137 A N 1.898 124.727 122.820 0.015 0.000 2.488 137 A HA 0.543 4.863 4.320 0.000 0.000 0.295 137 A C -1.439 176.184 177.584 0.065 0.000 1.045 137 A CA -0.573 51.493 52.037 0.048 0.000 0.703 137 A CB 1.783 20.816 19.000 0.055 0.000 1.271 137 A HN 0.358 nan 8.150 nan 0.000 0.400 138 Q N 1.470 121.315 119.800 0.076 0.000 2.363 138 Q HA 0.508 4.848 4.340 0.000 0.000 0.265 138 Q C -0.867 175.172 176.000 0.064 0.000 1.032 138 Q CA -0.331 55.512 55.803 0.067 0.000 0.746 138 Q CB 2.040 30.808 28.738 0.049 0.000 1.237 138 Q HN 0.682 nan 8.270 nan 0.000 0.475 139 S N 1.418 117.152 115.700 0.057 0.000 2.525 139 S HA 0.613 5.083 4.470 0.000 0.000 0.290 139 S C -0.293 174.141 174.600 -0.277 0.000 1.152 139 S CA -0.552 57.604 58.200 -0.072 0.000 1.072 139 S CB 1.336 64.572 63.200 0.061 0.000 1.027 139 S HN 0.647 nan 8.310 nan 0.000 0.500 140 S N 1.790 117.215 115.700 -0.459 0.000 2.569 140 S HA 0.830 5.301 4.470 0.000 0.000 0.280 140 S C -1.269 172.945 174.600 -0.645 0.000 1.111 140 S CA -0.815 57.149 58.200 -0.393 0.000 0.887 140 S CB 0.690 63.838 63.200 -0.087 0.000 1.095 140 S HN 0.416 nan 8.310 nan 0.000 0.476 141 F N 0.550 120.474 119.950 -0.044 0.000 2.546 141 F HA 0.574 5.101 4.527 0.000 0.000 0.320 141 F C -0.083 175.715 175.800 -0.003 0.000 1.076 141 F CA -1.194 56.759 58.000 -0.078 0.000 0.928 141 F CB 1.826 40.723 39.000 -0.171 0.000 1.189 141 F HN 0.405 nan 8.300 nan 0.000 0.465 142 V N 4.045 124.060 119.914 0.168 0.000 2.508 142 V HA 0.072 4.192 4.120 0.000 0.000 0.281 142 V C 0.826 176.977 176.094 0.095 0.000 1.041 142 V CA 0.053 62.433 62.300 0.132 0.000 1.016 142 V CB 0.810 32.700 31.823 0.111 0.000 0.984 142 V HN 0.753 nan 8.190 nan 0.000 0.478 143 L N 3.446 124.715 121.223 0.076 0.000 2.463 143 L HA 0.324 4.664 4.340 0.000 0.000 0.219 143 L C 0.865 177.761 176.870 0.043 0.000 1.088 143 L CA 0.493 55.364 54.840 0.051 0.000 0.849 143 L CB 0.092 42.176 42.059 0.041 0.000 1.012 143 L HN 0.632 nan 8.230 nan 0.000 0.468 144 K N 0.801 121.230 120.400 0.049 0.000 2.587 144 K HA 0.104 4.424 4.320 0.000 0.000 0.256 144 K C -1.015 175.617 176.600 0.054 0.000 0.974 144 K CA -0.397 55.917 56.287 0.046 0.000 0.855 144 K CB 1.598 34.119 32.500 0.035 0.000 1.292 144 K HN -0.129 nan 8.250 nan 0.000 0.444 145 E N 6.464 126.700 120.200 0.061 0.000 1.865 145 E HA 0.059 4.409 4.350 0.000 0.000 0.269 145 E C 0.887 177.530 176.600 0.071 0.000 1.177 145 E CA -0.330 56.113 56.400 0.072 0.000 0.932 145 E CB 0.332 30.081 29.700 0.081 0.000 1.066 145 E HN 0.519 nan 8.360 nan 0.000 0.405 146 I N 3.286 123.893 120.570 0.061 0.000 2.315 146 I HA -0.089 4.081 4.170 0.000 0.000 0.248 146 I C 0.992 177.147 176.117 0.063 0.000 1.117 146 I CA 1.397 62.727 61.300 0.051 0.000 1.404 146 I CB -0.663 37.358 38.000 0.035 0.000 1.071 146 I HN 0.447 nan 8.210 nan 0.000 0.419 147 K N -0.267 120.185 120.400 0.086 0.000 2.542 147 K HA 0.362 4.682 4.320 0.000 0.000 0.259 147 K C -1.541 175.176 176.600 0.196 0.000 0.932 147 K CA -0.533 55.819 56.287 0.107 0.000 0.820 147 K CB 1.992 34.534 32.500 0.071 0.000 1.345 147 K HN -0.016 nan 8.250 nan 0.000 0.432 148 H N 0.957 120.060 119.070 0.055 0.000 3.179 148 H HA 0.363 4.919 4.556 0.000 0.000 0.331 148 H C -2.032 173.329 175.328 0.056 0.000 1.013 148 H CA -0.110 55.980 56.048 0.071 0.000 1.430 148 H CB 1.801 31.620 29.762 0.095 0.000 1.895 148 H HN 0.614 nan 8.280 nan 0.000 0.468 149 T N 1.948 116.389 114.554 -0.188 0.000 2.900 149 T HA 0.320 4.671 4.350 0.000 0.000 0.303 149 T C 0.806 175.382 174.700 -0.207 0.000 1.142 149 T CA 0.115 62.084 62.100 -0.218 0.000 1.007 149 T CB 1.307 70.129 68.868 -0.077 0.000 1.156 149 T HN 0.700 nan 8.240 nan 0.000 0.490 150 T N -0.036 114.420 114.554 -0.163 0.000 3.060 150 T HA 0.254 4.604 4.350 0.000 0.000 0.249 150 T C 0.906 175.584 174.700 -0.036 0.000 1.079 150 T CA 0.186 62.239 62.100 -0.079 0.000 1.013 150 T CB 0.045 68.876 68.868 -0.061 0.000 0.975 150 T HN 0.416 nan 8.240 nan 0.000 0.518 151 S N 1.645 117.322 115.700 -0.039 0.000 2.448 151 S HA 0.485 4.956 4.470 0.000 0.000 0.279 151 S C 0.157 174.745 174.600 -0.021 0.000 1.195 151 S CA -0.799 57.389 58.200 -0.022 0.000 1.051 151 S CB -0.466 62.723 63.200 -0.019 0.000 0.948 151 S HN 0.462 nan 8.310 nan 0.000 0.493 152 L N 6.743 127.956 121.223 -0.016 0.000 2.464 152 L HA 0.390 4.730 4.340 0.000 0.000 0.264 152 L C -1.646 175.197 176.870 -0.044 0.000 1.199 152 L CA -1.811 53.012 54.840 -0.028 0.000 0.818 152 L CB 0.237 42.288 42.059 -0.014 0.000 1.102 152 L HN 0.492 nan 8.230 nan 0.000 0.473 153 P HA 0.176 nan 4.420 nan 0.000 0.279 153 P C -0.272 176.937 177.300 -0.151 0.000 1.239 153 P CA -0.196 62.829 63.100 -0.125 0.000 0.789 153 P CB 1.246 32.835 31.700 -0.185 0.000 0.933 154 L N 1.788 122.985 121.223 -0.042 0.000 3.217 154 L HA 0.261 4.601 4.340 0.000 0.000 0.288 154 L C 1.574 178.563 176.870 0.197 0.000 1.202 154 L CA 0.083 54.991 54.840 0.114 0.000 1.027 154 L CB -0.287 41.825 42.059 0.089 0.000 1.427 154 L HN 0.284 nan 8.230 nan 0.000 0.600 155 N N 0.520 119.276 118.700 0.093 0.000 2.512 155 N HA -0.149 4.591 4.740 0.000 0.000 0.183 155 N C 1.624 177.229 175.510 0.158 0.000 1.073 155 N CA 0.777 53.883 53.050 0.093 0.000 0.911 155 N CB -0.012 38.497 38.487 0.036 0.000 0.964 155 N HN 0.634 nan 8.380 nan 0.000 0.447 156 H N -0.305 118.763 119.070 -0.002 0.000 2.495 156 H HA 0.045 4.601 4.556 0.000 0.000 0.287 156 H C 1.712 177.039 175.328 -0.002 0.000 1.033 156 H CA 0.361 56.408 56.048 -0.003 0.000 1.307 156 H CB -0.059 29.701 29.762 -0.004 0.000 1.401 156 H HN 0.178 nan 8.280 nan 0.000 0.555 157 L N 1.018 122.248 121.223 0.011 0.000 2.509 157 L HA 0.144 4.484 4.340 0.000 0.000 0.222 157 L C 0.713 177.568 176.870 -0.024 0.000 1.123 157 L CA -0.104 54.674 54.840 -0.103 0.000 0.856 157 L CB 0.080 42.087 42.059 -0.085 0.000 0.985 157 L HN 0.212 nan 8.230 nan 0.000 0.456 158 L N 0.000 121.236 121.223 0.021 0.000 2.949 158 L HA 0.000 4.340 4.340 0.000 0.000 0.249 158 L CA 0.000 54.850 54.840 0.017 0.000 0.813 158 L CB 0.000 42.076 42.059 0.029 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502