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 8at1_1_D DATA FIRST_RESID 8 DATA SEQUENCE GVEAIKRGTV IDHIPAQIGF KLLSLFKLTE TDQRITIGLN LPSGEMGRKD DATA SEQUENCE LIKIENTFLS EDQVDQLALY APQATVNRID NYEVVGKSRP SLPERIDNVL DATA SEQUENCE VCPNSNCISH AEPVSSSFAV RKRANDIALK CKYCEKEFSH NVVLAN 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G C 0.000 174.917 174.900 0.028 0.000 0.946 8 G CA 0.000 45.122 45.100 0.037 0.000 0.502 9 V N 1.341 121.268 119.914 0.023 0.000 2.174 9 V HA 0.587 4.707 4.120 -0.000 0.000 0.259 9 V C 0.213 176.315 176.094 0.012 0.000 1.261 9 V CA 1.302 63.610 62.300 0.014 0.000 1.137 9 V CB -0.852 30.976 31.823 0.009 0.000 1.290 9 V HN 1.198 nan 8.190 nan 0.000 0.486 10 E N 3.755 123.967 120.200 0.019 0.000 8.256 10 E HA 0.168 4.518 4.350 -0.000 0.000 0.535 10 E C -0.722 175.904 176.600 0.044 0.000 1.444 10 E CA 0.809 57.224 56.400 0.024 0.000 2.702 10 E CB -0.959 28.747 29.700 0.010 0.000 1.002 10 E HN 1.704 nan 8.360 nan 0.000 0.282 11 A N 0.318 123.171 122.820 0.055 0.000 2.547 11 A HA 0.656 4.976 4.320 -0.000 0.000 0.298 11 A C -1.067 176.557 177.584 0.066 0.000 1.062 11 A CA -0.183 51.917 52.037 0.104 0.000 0.748 11 A CB 0.613 19.726 19.000 0.190 0.000 1.288 11 A HN 1.210 nan 8.150 nan 0.000 0.396 12 I N -0.243 120.315 120.570 -0.019 0.000 2.647 12 I HA 0.556 4.726 4.170 -0.000 0.000 0.295 12 I C 0.549 176.363 176.117 -0.503 0.000 1.078 12 I CA -0.888 60.313 61.300 -0.164 0.000 1.048 12 I CB 2.228 40.147 38.000 -0.135 0.000 1.239 12 I HN 0.784 nan 8.210 nan 0.000 0.421 13 K N 4.510 124.483 120.400 -0.713 0.000 1.974 13 K HA 0.066 4.386 4.320 -0.000 0.000 0.211 13 K C 0.842 177.184 176.600 -0.431 0.000 1.039 13 K CA 0.676 56.304 56.287 -1.098 0.000 0.947 13 K CB 0.204 32.300 32.500 -0.673 0.000 0.735 13 K HN 0.800 nan 8.250 nan 0.000 0.441 14 R N -0.477 119.901 120.500 -0.202 0.000 2.604 14 R HA 0.445 4.785 4.340 -0.000 0.000 0.287 14 R C -0.876 175.358 176.300 -0.110 0.000 0.970 14 R CA 0.041 56.132 56.100 -0.014 0.000 0.946 14 R CB 1.833 32.186 30.300 0.087 0.000 1.127 14 R HN 0.495 nan 8.270 nan 0.000 0.473 15 G N 0.784 109.468 108.800 -0.194 0.000 2.369 15 G HA2 0.103 4.063 3.960 -0.000 0.000 0.293 15 G HA3 0.103 4.063 3.960 -0.000 0.000 0.293 15 G C -1.503 173.082 174.900 -0.526 0.000 1.301 15 G CA -0.806 43.936 45.100 -0.597 0.000 0.913 15 G HN 0.572 nan 8.290 nan 0.000 0.540 16 T N -0.309 113.963 114.554 -0.470 0.000 2.855 16 T HA 0.656 5.006 4.350 -0.000 0.000 0.281 16 T C -0.596 174.034 174.700 -0.116 0.000 1.007 16 T CA -0.500 61.466 62.100 -0.223 0.000 1.009 16 T CB 1.989 70.738 68.868 -0.199 0.000 0.983 16 T HN 0.887 nan 8.240 nan 0.000 0.455 17 V N 4.090 123.974 119.914 -0.049 0.000 2.409 17 V HA 0.438 4.558 4.120 -0.000 0.000 0.290 17 V C -0.395 175.692 176.094 -0.012 0.000 1.017 17 V CA -0.761 61.517 62.300 -0.035 0.000 0.841 17 V CB 1.082 32.887 31.823 -0.030 0.000 1.003 17 V HN 0.775 nan 8.190 nan 0.000 0.426 18 I N 4.209 124.774 120.570 -0.007 0.000 2.353 18 I HA 0.583 4.753 4.170 -0.000 0.000 0.293 18 I C -0.222 175.875 176.117 -0.032 0.000 0.992 18 I CA 0.037 61.345 61.300 0.015 0.000 1.268 18 I CB 1.563 39.594 38.000 0.051 0.000 1.387 18 I HN 0.594 nan 8.210 nan 0.000 0.478 19 D N 1.794 122.155 120.400 -0.065 0.000 2.610 19 D HA 0.401 5.041 4.640 -0.000 0.000 0.271 19 D C -0.751 175.416 176.300 -0.221 0.000 1.174 19 D CA -0.451 53.417 54.000 -0.219 0.000 0.949 19 D CB 0.876 41.458 40.800 -0.365 0.000 1.430 19 D HN 0.637 nan 8.370 nan 0.000 0.467 20 H N -0.636 118.450 119.070 0.028 0.000 2.692 20 H HA -0.165 4.391 4.556 -0.000 0.000 0.316 20 H C -0.370 174.977 175.328 0.032 0.000 1.176 20 H CA 0.470 56.535 56.048 0.028 0.000 1.142 20 H CB -1.641 28.138 29.762 0.029 0.000 1.475 20 H HN 0.231 nan 8.280 nan 0.000 0.423 21 I N 1.506 122.115 120.570 0.064 0.000 2.371 21 I HA 0.195 4.365 4.170 -0.000 0.000 0.290 21 I C -1.806 174.343 176.117 0.053 0.000 1.028 21 I CA -2.016 59.319 61.300 0.057 0.000 1.345 21 I CB 0.999 39.014 38.000 0.024 0.000 1.407 21 I HN -0.058 nan 8.210 nan 0.000 0.501 22 P HA 0.004 nan 4.420 nan 0.000 0.266 22 P C -0.527 176.792 177.300 0.031 0.000 1.195 22 P CA -0.259 62.869 63.100 0.047 0.000 0.768 22 P CB 0.515 32.245 31.700 0.050 0.000 0.838 23 A N 3.416 126.251 122.820 0.025 0.000 2.566 23 A HA 0.035 4.355 4.320 -0.000 0.000 0.245 23 A C 0.748 178.339 177.584 0.012 0.000 1.056 23 A CA 0.511 52.557 52.037 0.015 0.000 0.757 23 A CB -0.830 18.176 19.000 0.010 0.000 0.979 23 A HN 0.606 nan 8.150 nan 0.000 0.508 24 Q N 0.305 120.111 119.800 0.009 0.000 2.429 24 Q HA -0.175 4.165 4.340 -0.000 0.000 0.232 24 Q C 0.571 176.580 176.000 0.015 0.000 0.724 24 Q CA 1.399 57.209 55.803 0.011 0.000 1.287 24 Q CB -1.492 27.246 28.738 0.001 0.000 1.429 24 Q HN 0.760 nan 8.270 nan 0.000 0.721 25 I N -2.427 118.149 120.570 0.010 0.000 3.172 25 I HA 0.120 4.290 4.170 -0.000 0.000 0.278 25 I C 2.286 178.378 176.117 -0.041 0.000 1.174 25 I CA 1.451 62.739 61.300 -0.020 0.000 1.445 25 I CB -1.226 36.774 38.000 0.001 0.000 1.175 25 I HN 0.316 nan 8.210 nan 0.000 0.447 26 G N 1.088 109.883 108.800 -0.007 0.000 2.556 26 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.220 26 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.220 26 G C 1.761 176.651 174.900 -0.016 0.000 1.156 26 G CA 0.957 46.048 45.100 -0.014 0.000 0.766 26 G HN 0.334 nan 8.290 nan 0.000 0.583 27 F N 1.209 121.094 119.950 -0.108 0.000 2.259 27 F HA 0.120 4.647 4.527 -0.000 0.000 0.298 27 F C 2.753 178.463 175.800 -0.152 0.000 1.088 27 F CA 1.359 59.292 58.000 -0.111 0.000 1.358 27 F CB 0.101 39.050 39.000 -0.084 0.000 1.040 27 F HN 0.048 nan 8.300 nan 0.000 0.505 28 K N 0.294 120.605 120.400 -0.149 0.000 2.097 28 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 28 K C 1.965 178.296 176.600 -0.449 0.000 1.049 28 K CA 1.550 57.660 56.287 -0.295 0.000 0.933 28 K CB -0.362 31.960 32.500 -0.296 0.000 0.717 28 K HN 0.349 nan 8.250 nan 0.000 0.442 29 L N 0.856 121.802 121.223 -0.462 0.000 2.083 29 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 29 L C 2.309 178.859 176.870 -0.534 0.000 1.083 29 L CA 0.616 55.057 54.840 -0.664 0.000 0.752 29 L CB -0.482 41.239 42.059 -0.563 0.000 0.899 29 L HN 0.196 nan 8.230 nan 0.000 0.433 30 L N -0.365 120.608 121.223 -0.416 0.000 2.079 30 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 30 L C 2.664 179.327 176.870 -0.345 0.000 1.081 30 L CA 1.737 56.366 54.840 -0.352 0.000 0.752 30 L CB -1.077 40.728 42.059 -0.423 0.000 0.896 30 L HN 0.295 nan 8.230 nan 0.000 0.433 31 S N -0.215 115.223 115.700 -0.436 0.000 2.335 31 S HA -0.078 4.392 4.470 -0.000 0.000 0.217 31 S C 2.030 176.504 174.600 -0.209 0.000 1.032 31 S CA 0.691 58.703 58.200 -0.314 0.000 0.985 31 S CB -0.352 62.649 63.200 -0.332 0.000 0.896 31 S HN 0.272 nan 8.310 nan 0.000 0.445 32 L N 0.540 121.602 121.223 -0.268 0.000 1.956 32 L HA -0.120 4.220 4.340 -0.000 0.000 0.216 32 L C 1.915 178.822 176.870 0.062 0.000 1.073 32 L CA 1.681 56.421 54.840 -0.166 0.000 0.762 32 L CB -0.673 41.166 42.059 -0.367 0.000 0.889 32 L HN 0.306 nan 8.230 nan 0.000 0.433 33 F N -0.121 119.787 119.950 -0.070 0.000 2.769 33 F HA 0.037 4.564 4.527 -0.000 0.000 0.304 33 F C 0.761 176.533 175.800 -0.046 0.000 1.158 33 F CA -0.452 57.527 58.000 -0.035 0.000 1.398 33 F CB 0.002 38.989 39.000 -0.022 0.000 1.094 33 F HN 0.089 nan 8.300 nan 0.000 0.553 34 K N 0.308 120.747 120.400 0.064 0.000 3.020 34 K HA -0.251 4.069 4.320 -0.000 0.000 0.266 34 K C 0.964 177.570 176.600 0.010 0.000 1.067 34 K CA 0.322 56.618 56.287 0.015 0.000 0.780 34 K CB -2.065 30.454 32.500 0.031 0.000 1.220 34 K HN 0.487 nan 8.250 nan 0.000 0.483 35 L N 0.353 121.582 121.223 0.009 0.000 2.187 35 L HA -0.188 4.152 4.340 -0.000 0.000 0.213 35 L C 2.489 179.347 176.870 -0.021 0.000 1.100 35 L CA 2.235 57.078 54.840 0.006 0.000 0.765 35 L CB -0.798 41.261 42.059 -0.000 0.000 0.904 35 L HN 0.398 nan 8.230 nan 0.000 0.437 36 T N -3.449 111.081 114.554 -0.041 0.000 2.995 36 T HA -0.118 4.232 4.350 -0.000 0.000 0.269 36 T C 0.855 175.542 174.700 -0.021 0.000 1.091 36 T CA 0.339 62.418 62.100 -0.035 0.000 1.128 36 T CB -0.336 68.502 68.868 -0.051 0.000 0.891 36 T HN 0.142 nan 8.240 nan 0.000 0.492 37 E N 1.801 121.991 120.200 -0.016 0.000 1.795 37 E HA 0.433 4.783 4.350 -0.000 0.000 0.261 37 E C -0.271 176.326 176.600 -0.006 0.000 1.238 37 E CA 0.097 56.492 56.400 -0.008 0.000 1.001 37 E CB -0.009 29.689 29.700 -0.004 0.000 1.065 37 E HN 0.270 nan 8.360 nan 0.000 0.418 38 T N 0.638 115.188 114.554 -0.008 0.000 2.700 38 T HA 0.155 4.505 4.350 -0.000 0.000 0.307 38 T C -0.795 173.899 174.700 -0.009 0.000 1.580 38 T CA -0.662 61.433 62.100 -0.009 0.000 0.992 38 T CB 1.253 70.112 68.868 -0.015 0.000 1.577 38 T HN 0.281 nan 8.240 nan 0.000 0.496 39 D N -0.006 120.389 120.400 -0.010 0.000 2.514 39 D HA 0.154 4.794 4.640 -0.000 0.000 0.225 39 D C -0.403 175.890 176.300 -0.012 0.000 1.159 39 D CA 0.128 54.123 54.000 -0.008 0.000 0.823 39 D CB 0.865 41.662 40.800 -0.005 0.000 1.097 39 D HN 0.361 nan 8.370 nan 0.000 0.519 40 Q N 0.689 120.478 119.800 -0.018 0.000 2.221 40 Q HA 0.282 4.622 4.340 -0.000 0.000 0.242 40 Q C 0.219 176.202 176.000 -0.027 0.000 0.940 40 Q CA -0.387 55.401 55.803 -0.025 0.000 0.896 40 Q CB 1.153 29.869 28.738 -0.037 0.000 1.226 40 Q HN -0.151 nan 8.270 nan 0.000 0.463 41 R N 1.287 121.770 120.500 -0.027 0.000 2.538 41 R HA 0.070 4.410 4.340 -0.000 0.000 0.282 41 R C -1.000 175.281 176.300 -0.032 0.000 1.009 41 R CA 0.279 56.365 56.100 -0.024 0.000 1.063 41 R CB -0.183 30.105 30.300 -0.020 0.000 0.945 41 R HN 0.598 nan 8.270 nan 0.000 0.414 42 I N 2.697 123.253 120.570 -0.023 0.000 2.465 42 I HA 0.220 4.389 4.170 -0.000 0.000 0.291 42 I C 0.082 176.190 176.117 -0.015 0.000 1.014 42 I CA -0.203 61.082 61.300 -0.024 0.000 1.093 42 I CB 2.209 40.197 38.000 -0.020 0.000 1.267 42 I HN 0.385 nan 8.210 nan 0.000 0.431 43 T N 6.821 121.364 114.554 -0.017 0.000 2.779 43 T HA 0.733 5.083 4.350 -0.000 0.000 0.280 43 T C -0.331 174.364 174.700 -0.008 0.000 0.987 43 T CA -0.217 61.877 62.100 -0.010 0.000 0.966 43 T CB 0.598 69.460 68.868 -0.011 0.000 0.933 43 T HN 0.174 nan 8.240 nan 0.000 0.442 44 I N 2.116 122.687 120.570 0.002 0.000 2.509 44 I HA 0.601 4.771 4.170 -0.000 0.000 0.293 44 I C 0.581 176.702 176.117 0.006 0.000 1.020 44 I CA -0.499 60.806 61.300 0.008 0.000 1.088 44 I CB 2.099 40.118 38.000 0.032 0.000 1.267 44 I HN 0.735 nan 8.210 nan 0.000 0.430 45 G N 6.838 115.638 108.800 0.001 0.000 2.866 45 G HA2 0.619 4.579 3.960 -0.000 0.000 0.318 45 G HA3 0.619 4.579 3.960 -0.000 0.000 0.318 45 G C -0.698 174.201 174.900 -0.001 0.000 1.336 45 G CA -0.441 44.657 45.100 -0.003 0.000 1.067 45 G HN 0.424 nan 8.290 nan 0.000 0.515 46 L N 1.739 122.962 121.223 -0.000 0.000 2.290 46 L HA 0.318 4.658 4.340 -0.000 0.000 0.284 46 L C 0.661 177.524 176.870 -0.011 0.000 1.078 46 L CA -0.659 54.179 54.840 -0.003 0.000 0.815 46 L CB 0.865 42.914 42.059 -0.016 0.000 1.162 46 L HN 0.688 nan 8.230 nan 0.000 0.435 47 N N 2.017 120.713 118.700 -0.007 0.000 2.780 47 N HA -0.154 4.586 4.740 -0.000 0.000 0.247 47 N C -0.732 174.775 175.510 -0.005 0.000 1.076 47 N CA 0.234 53.280 53.050 -0.007 0.000 0.688 47 N CB -0.746 37.731 38.487 -0.016 0.000 0.957 47 N HN 0.428 nan 8.380 nan 0.000 0.551 48 L N -0.693 120.529 121.223 -0.002 0.000 2.469 48 L HA 0.587 4.927 4.340 -0.000 0.000 0.253 48 L C -1.500 175.374 176.870 0.007 0.000 1.143 48 L CA -1.881 52.959 54.840 0.000 0.000 0.804 48 L CB 0.144 42.201 42.059 -0.004 0.000 1.214 48 L HN -0.065 nan 8.230 nan 0.000 0.476 49 P HA 0.090 nan 4.420 nan 0.000 0.275 49 P C -1.022 176.298 177.300 0.033 0.000 1.270 49 P CA -0.200 62.912 63.100 0.019 0.000 0.791 49 P CB 0.681 32.391 31.700 0.017 0.000 1.089 50 S N -2.379 113.347 115.700 0.044 0.000 2.930 50 S HA 0.285 4.755 4.470 -0.000 0.000 0.138 50 S C 1.108 175.740 174.600 0.054 0.000 0.769 50 S CA -0.274 57.969 58.200 0.071 0.000 0.888 50 S CB -1.016 62.246 63.200 0.104 0.000 1.618 50 S HN 0.692 nan 8.310 nan 0.000 0.551 51 G N 3.781 112.606 108.800 0.041 0.000 2.985 51 G HA2 -0.509 3.451 3.960 -0.000 0.000 0.304 51 G HA3 -0.509 3.451 3.960 -0.000 0.000 0.304 51 G C 1.444 176.358 174.900 0.022 0.000 1.164 51 G CA 2.113 47.229 45.100 0.028 0.000 0.988 51 G HN 0.934 nan 8.290 nan 0.000 0.737 52 E N -0.436 119.777 120.200 0.020 0.000 2.072 52 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 52 E C 1.624 178.234 176.600 0.016 0.000 0.985 52 E CA 1.128 57.535 56.400 0.012 0.000 0.801 52 E CB -0.238 29.462 29.700 0.001 0.000 0.750 52 E HN 0.426 nan 8.360 nan 0.000 0.452 53 M N 0.607 120.223 119.600 0.026 0.000 3.200 53 M HA 0.361 4.840 4.480 -0.000 0.000 0.335 53 M C 0.870 177.189 176.300 0.032 0.000 1.446 53 M CA -0.024 55.293 55.300 0.028 0.000 0.691 53 M CB 0.264 32.883 32.600 0.031 0.000 1.409 53 M HN 0.249 nan 8.290 nan 0.000 0.488 54 G N 2.799 111.615 108.800 0.027 0.000 3.412 54 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.385 54 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.385 54 G C 0.596 175.511 174.900 0.025 0.000 2.040 54 G CA 1.322 46.436 45.100 0.023 0.000 2.281 54 G HN 0.617 nan 8.290 nan 0.000 0.917 55 R N 0.795 121.309 120.500 0.023 0.000 2.288 55 R HA 0.634 4.974 4.340 -0.000 0.000 0.326 55 R C 0.015 176.330 176.300 0.025 0.000 0.959 55 R CA -0.541 55.570 56.100 0.019 0.000 0.834 55 R CB 1.360 31.666 30.300 0.010 0.000 1.157 55 R HN 0.694 nan 8.270 nan 0.000 0.470 56 K N 1.766 122.182 120.400 0.025 0.000 2.313 56 K HA 0.495 4.815 4.320 -0.000 0.000 0.235 56 K C -1.159 175.447 176.600 0.010 0.000 1.035 56 K CA -1.028 55.276 56.287 0.028 0.000 0.868 56 K CB 1.639 34.164 32.500 0.041 0.000 1.232 56 K HN 0.357 nan 8.250 nan 0.000 0.459 57 D N 0.173 120.578 120.400 0.007 0.000 2.423 57 D HA 0.514 5.154 4.640 -0.000 0.000 0.235 57 D C -1.210 175.078 176.300 -0.020 0.000 1.011 57 D CA -0.507 53.493 54.000 -0.001 0.000 0.963 57 D CB 2.040 42.845 40.800 0.009 0.000 1.349 57 D HN 0.368 nan 8.370 nan 0.000 0.508 58 L N 0.539 121.748 121.223 -0.023 0.000 2.482 58 L HA 0.577 4.917 4.340 -0.000 0.000 0.263 58 L C -1.948 174.908 176.870 -0.024 0.000 0.957 58 L CA -0.407 54.409 54.840 -0.040 0.000 0.836 58 L CB 1.808 43.836 42.059 -0.052 0.000 1.324 58 L HN 0.401 nan 8.230 nan 0.000 0.406 59 I N 3.622 124.177 120.570 -0.026 0.000 2.647 59 I HA 0.497 4.667 4.170 -0.000 0.000 0.295 59 I C -0.706 175.393 176.117 -0.029 0.000 1.078 59 I CA -0.703 60.584 61.300 -0.021 0.000 1.048 59 I CB 2.221 40.210 38.000 -0.018 0.000 1.239 59 I HN 0.506 nan 8.210 nan 0.000 0.421 60 K N 6.745 127.125 120.400 -0.033 0.000 2.604 60 K HA 0.519 4.839 4.320 -0.000 0.000 0.247 60 K C -1.439 175.125 176.600 -0.060 0.000 0.956 60 K CA -0.622 55.636 56.287 -0.048 0.000 0.896 60 K CB 1.931 34.406 32.500 -0.041 0.000 1.131 60 K HN 0.363 nan 8.250 nan 0.000 0.440 61 I N 1.904 122.422 120.570 -0.087 0.000 2.307 61 I HA 0.147 4.317 4.170 -0.000 0.000 0.289 61 I C 0.455 176.478 176.117 -0.157 0.000 1.021 61 I CA -0.378 60.858 61.300 -0.106 0.000 1.224 61 I CB 0.943 38.873 38.000 -0.116 0.000 1.376 61 I HN 0.473 nan 8.210 nan 0.000 0.470 62 E N 6.317 126.441 120.200 -0.126 0.000 2.283 62 E HA 0.155 4.505 4.350 -0.000 0.000 0.278 62 E C -0.269 176.236 176.600 -0.158 0.000 1.027 62 E CA -0.357 55.958 56.400 -0.142 0.000 0.843 62 E CB 0.493 30.138 29.700 -0.091 0.000 1.062 62 E HN 0.593 nan 8.360 nan 0.000 0.401 63 N N 2.224 120.805 118.700 -0.198 0.000 2.738 63 N HA -0.145 4.595 4.740 -0.000 0.000 0.249 63 N C -1.516 173.879 175.510 -0.192 0.000 1.047 63 N CA 1.446 54.406 53.050 -0.150 0.000 0.707 63 N CB -1.287 37.167 38.487 -0.054 0.000 0.937 63 N HN 0.464 nan 8.380 nan 0.000 0.545 64 T N -0.104 114.179 114.554 -0.452 0.000 3.097 64 T HA 0.621 4.971 4.350 -0.000 0.000 0.332 64 T C -0.866 173.409 174.700 -0.709 0.000 1.269 64 T CA -0.512 61.378 62.100 -0.350 0.000 1.076 64 T CB 1.260 70.023 68.868 -0.176 0.000 1.209 64 T HN 0.068 nan 8.240 nan 0.000 0.474 65 F N 1.347 121.290 119.950 -0.011 0.000 2.563 65 F HA 0.637 5.164 4.527 -0.000 0.000 0.316 65 F C -0.151 175.636 175.800 -0.021 0.000 1.076 65 F CA -1.261 56.731 58.000 -0.013 0.000 0.921 65 F CB 1.333 40.323 39.000 -0.017 0.000 1.209 65 F HN 0.259 nan 8.300 nan 0.000 0.462 66 L N 2.034 123.318 121.223 0.102 0.000 2.371 66 L HA 0.418 4.758 4.340 -0.000 0.000 0.272 66 L C 0.389 177.257 176.870 -0.004 0.000 1.124 66 L CA -0.662 54.183 54.840 0.008 0.000 0.816 66 L CB 1.057 43.086 42.059 -0.051 0.000 1.129 66 L HN 0.725 nan 8.230 nan 0.000 0.448 67 S N 0.451 116.122 115.700 -0.049 0.000 2.603 67 S HA 0.133 4.603 4.470 -0.000 0.000 0.268 67 S C 0.769 175.322 174.600 -0.078 0.000 1.317 67 S CA -0.763 57.409 58.200 -0.046 0.000 1.012 67 S CB 1.585 64.758 63.200 -0.044 0.000 0.926 67 S HN 0.610 nan 8.310 nan 0.000 0.539 68 E N 1.995 122.164 120.200 -0.051 0.000 2.095 68 E HA -0.264 4.086 4.350 -0.000 0.000 0.212 68 E C 1.803 178.359 176.600 -0.073 0.000 1.044 68 E CA 2.255 58.625 56.400 -0.050 0.000 0.857 68 E CB -0.584 29.098 29.700 -0.030 0.000 0.764 68 E HN 0.892 nan 8.360 nan 0.000 0.462 69 D N 0.311 120.667 120.400 -0.073 0.000 2.191 69 D HA -0.324 4.316 4.640 -0.000 0.000 0.190 69 D C 1.849 178.052 176.300 -0.161 0.000 1.007 69 D CA 1.772 55.724 54.000 -0.079 0.000 0.865 69 D CB -0.573 40.193 40.800 -0.057 0.000 0.929 69 D HN 0.329 nan 8.370 nan 0.000 0.447 70 Q N 0.241 119.855 119.800 -0.310 0.000 2.084 70 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 70 Q C 2.693 178.411 176.000 -0.469 0.000 0.978 70 Q CA 1.601 56.971 55.803 -0.722 0.000 0.844 70 Q CB 0.048 28.261 28.738 -0.875 0.000 0.898 70 Q HN 0.315 nan 8.270 nan 0.000 0.426 71 V N 0.899 120.687 119.914 -0.210 0.000 2.667 71 V HA -0.180 3.940 4.120 -0.000 0.000 0.252 71 V C 1.347 177.433 176.094 -0.013 0.000 1.065 71 V CA 1.479 63.743 62.300 -0.060 0.000 1.083 71 V CB -0.437 31.372 31.823 -0.023 0.000 0.692 71 V HN 0.283 nan 8.190 nan 0.000 0.468 72 D N 0.191 120.568 120.400 -0.038 0.000 2.183 72 D HA -0.130 4.510 4.640 -0.000 0.000 0.203 72 D C 2.317 178.612 176.300 -0.009 0.000 0.969 72 D CA 1.049 55.039 54.000 -0.017 0.000 0.842 72 D CB -0.036 40.751 40.800 -0.021 0.000 0.957 72 D HN 0.525 nan 8.370 nan 0.000 0.484 73 Q N 0.331 120.139 119.800 0.014 0.000 2.079 73 Q HA -0.032 4.308 4.340 -0.000 0.000 0.200 73 Q C 2.433 178.542 176.000 0.182 0.000 0.974 73 Q CA 0.403 56.255 55.803 0.082 0.000 0.840 73 Q CB 0.009 28.927 28.738 0.300 0.000 0.898 73 Q HN 0.244 nan 8.270 nan 0.000 0.430 74 L N 0.413 121.832 121.223 0.326 0.000 2.042 74 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 74 L C 2.334 179.309 176.870 0.176 0.000 1.076 74 L CA 1.184 56.251 54.840 0.379 0.000 0.749 74 L CB -0.363 41.894 42.059 0.330 0.000 0.893 74 L HN 0.218 nan 8.230 nan 0.000 0.432 75 A N -0.576 122.293 122.820 0.083 0.000 1.940 75 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 75 A C 2.192 179.772 177.584 -0.006 0.000 1.176 75 A CA 1.755 53.812 52.037 0.033 0.000 0.631 75 A CB -0.677 18.325 19.000 0.004 0.000 0.814 75 A HN 0.503 nan 8.150 nan 0.000 0.446 76 L N -2.438 118.735 121.223 -0.083 0.000 2.375 76 L HA -0.012 4.328 4.340 -0.000 0.000 0.215 76 L C 1.864 178.621 176.870 -0.189 0.000 1.108 76 L CA 0.711 55.446 54.840 -0.175 0.000 0.830 76 L CB -0.040 41.826 42.059 -0.322 0.000 0.959 76 L HN 0.517 nan 8.230 nan 0.000 0.457 77 Y N -0.863 119.496 120.300 0.098 0.000 2.507 77 Y HA 0.322 4.872 4.550 -0.000 0.000 0.263 77 Y C 1.070 177.004 175.900 0.057 0.000 1.093 77 Y CA 0.040 58.181 58.100 0.067 0.000 1.285 77 Y CB 0.373 38.856 38.460 0.038 0.000 1.115 77 Y HN 0.011 nan 8.280 nan 0.000 0.533 78 A N 0.557 123.497 122.820 0.199 0.000 3.422 78 A HA 0.338 4.658 4.320 -0.000 0.000 0.271 78 A C -2.044 175.608 177.584 0.113 0.000 1.104 78 A CA -0.789 51.335 52.037 0.144 0.000 0.899 78 A CB 0.110 19.195 19.000 0.142 0.000 1.309 78 A HN -0.028 nan 8.150 nan 0.000 0.580 79 P HA -0.215 nan 4.420 nan 0.000 0.221 79 P C 0.760 178.094 177.300 0.057 0.000 1.145 79 P CA 1.186 64.322 63.100 0.059 0.000 0.795 79 P CB 0.376 32.099 31.700 0.039 0.000 0.775 80 Q N -0.061 119.780 119.800 0.069 0.000 2.137 80 Q HA 0.088 4.428 4.340 -0.000 0.000 0.198 80 Q C 1.468 177.531 176.000 0.105 0.000 0.960 80 Q CA 0.500 56.342 55.803 0.066 0.000 0.847 80 Q CB -0.736 28.046 28.738 0.073 0.000 0.915 80 Q HN 0.218 nan 8.270 nan 0.000 0.448 81 A N 1.462 124.358 122.820 0.128 0.000 2.406 81 A HA 0.324 4.644 4.320 -0.000 0.000 0.243 81 A C -0.027 177.659 177.584 0.169 0.000 1.082 81 A CA 0.204 52.339 52.037 0.164 0.000 0.786 81 A CB 0.319 19.396 19.000 0.129 0.000 1.029 81 A HN 0.153 nan 8.150 nan 0.000 0.495 82 T N 0.466 115.144 114.554 0.207 0.000 2.861 82 T HA 0.526 4.876 4.350 -0.000 0.000 0.287 82 T C -0.745 174.021 174.700 0.110 0.000 1.003 82 T CA -0.441 61.762 62.100 0.173 0.000 0.977 82 T CB 1.515 70.550 68.868 0.277 0.000 0.996 82 T HN 0.460 nan 8.240 nan 0.000 0.448 83 V N 3.450 123.421 119.914 0.095 0.000 2.417 83 V HA 0.486 4.606 4.120 -0.000 0.000 0.291 83 V C -0.629 175.512 176.094 0.078 0.000 1.024 83 V CA -0.909 61.440 62.300 0.080 0.000 0.861 83 V CB 1.441 33.315 31.823 0.085 0.000 0.985 83 V HN 0.798 nan 8.190 nan 0.000 0.436 84 N N 3.764 122.505 118.700 0.068 0.000 2.407 84 N HA 0.520 5.260 4.740 -0.000 0.000 0.277 84 N C -0.598 174.971 175.510 0.098 0.000 0.995 84 N CA -0.613 52.481 53.050 0.072 0.000 0.903 84 N CB 1.632 40.149 38.487 0.050 0.000 1.218 84 N HN 0.503 nan 8.380 nan 0.000 0.487 85 R N 1.948 122.536 120.500 0.146 0.000 2.221 85 R HA 0.432 4.772 4.340 -0.000 0.000 0.327 85 R C -0.373 176.045 176.300 0.198 0.000 1.033 85 R CA -0.405 55.859 56.100 0.274 0.000 0.887 85 R CB 0.881 31.328 30.300 0.245 0.000 1.057 85 R HN 0.441 nan 8.270 nan 0.000 0.455 86 I N 2.850 123.544 120.570 0.207 0.000 2.354 86 I HA 0.190 4.360 4.170 -0.000 0.000 0.286 86 I C -0.448 175.745 176.117 0.127 0.000 1.007 86 I CA -0.655 60.707 61.300 0.103 0.000 1.167 86 I CB 1.263 39.272 38.000 0.014 0.000 1.320 86 I HN 0.545 nan 8.210 nan 0.000 0.458 87 D N 5.468 125.919 120.400 0.085 0.000 2.391 87 D HA 0.238 4.878 4.640 -0.000 0.000 0.245 87 D C 0.319 176.631 176.300 0.020 0.000 1.069 87 D CA -0.230 53.807 54.000 0.061 0.000 0.831 87 D CB 0.857 41.679 40.800 0.037 0.000 1.204 87 D HN 0.457 nan 8.370 nan 0.000 0.503 88 N N 3.796 122.470 118.700 -0.042 0.000 2.669 88 N HA -0.327 4.413 4.740 -0.000 0.000 0.266 88 N C -0.569 175.018 175.510 0.128 0.000 1.024 88 N CA 1.269 54.305 53.050 -0.023 0.000 0.766 88 N CB -1.242 37.310 38.487 0.108 0.000 0.898 88 N HN 0.645 nan 8.380 nan 0.000 0.548 89 Y N -3.900 116.425 120.300 0.041 0.000 4.885 89 Y HA -0.377 4.173 4.550 -0.000 0.000 0.251 89 Y C 0.840 176.761 175.900 0.034 0.000 0.969 89 Y CA 1.382 59.501 58.100 0.033 0.000 1.930 89 Y CB -1.730 36.743 38.460 0.023 0.000 1.403 89 Y HN 0.549 nan 8.280 nan 0.000 0.507 90 E N 0.982 121.262 120.200 0.132 0.000 2.259 90 E HA 0.440 4.790 4.350 -0.000 0.000 0.281 90 E C -0.239 176.406 176.600 0.074 0.000 1.037 90 E CA -0.244 56.214 56.400 0.097 0.000 0.854 90 E CB 0.753 30.501 29.700 0.079 0.000 1.051 90 E HN 0.100 nan 8.360 nan 0.000 0.409 91 V N 6.795 126.751 119.914 0.069 0.000 2.054 91 V HA -0.044 4.076 4.120 -0.000 0.000 0.243 91 V C 1.407 177.535 176.094 0.056 0.000 1.480 91 V CA 0.109 62.446 62.300 0.062 0.000 1.440 91 V CB -0.128 31.730 31.823 0.058 0.000 1.489 91 V HN 0.689 nan 8.190 nan 0.000 0.502 92 V N 2.847 122.795 119.914 0.056 0.000 2.546 92 V HA -0.043 4.077 4.120 -0.000 0.000 0.254 92 V C 1.321 177.435 176.094 0.034 0.000 1.076 92 V CA 2.000 64.323 62.300 0.039 0.000 1.087 92 V CB -0.416 31.425 31.823 0.031 0.000 0.674 92 V HN 0.867 nan 8.190 nan 0.000 0.470 93 G N -0.725 108.104 108.800 0.049 0.000 2.732 93 G HA2 0.580 4.540 3.960 -0.000 0.000 0.296 93 G HA3 0.580 4.540 3.960 -0.000 0.000 0.296 93 G C -1.343 173.592 174.900 0.059 0.000 1.448 93 G CA -0.572 44.555 45.100 0.045 0.000 0.911 93 G HN 0.108 nan 8.290 nan 0.000 0.528 94 K N 0.644 121.076 120.400 0.053 0.000 2.652 94 K HA 0.626 4.946 4.320 -0.000 0.000 0.249 94 K C -0.871 175.762 176.600 0.055 0.000 0.986 94 K CA -0.531 55.793 56.287 0.062 0.000 0.867 94 K CB 1.300 33.839 32.500 0.064 0.000 1.201 94 K HN 0.654 nan 8.250 nan 0.000 0.450 95 S N 3.126 118.861 115.700 0.059 0.000 2.548 95 S HA 0.556 5.026 4.470 -0.000 0.000 0.286 95 S C -0.993 173.643 174.600 0.060 0.000 1.098 95 S CA -1.059 57.171 58.200 0.051 0.000 0.930 95 S CB 1.954 65.179 63.200 0.042 0.000 1.070 95 S HN 0.683 nan 8.310 nan 0.000 0.480 96 R N 1.702 122.233 120.500 0.051 0.000 2.514 96 R HA 0.564 4.904 4.340 -0.000 0.000 0.301 96 R C -2.747 173.579 176.300 0.044 0.000 0.962 96 R CA -1.950 54.184 56.100 0.056 0.000 0.882 96 R CB 1.012 31.339 30.300 0.044 0.000 1.143 96 R HN 0.501 nan 8.270 nan 0.000 0.452 97 P HA 0.096 nan 4.420 nan 0.000 0.282 97 P C -0.918 176.395 177.300 0.022 0.000 1.262 97 P CA -0.247 62.875 63.100 0.037 0.000 0.773 97 P CB 1.756 33.487 31.700 0.052 0.000 0.879 98 S N 2.716 118.423 115.700 0.012 0.000 2.616 98 S HA 0.367 4.837 4.470 -0.000 0.000 0.277 98 S C 0.341 174.938 174.600 -0.005 0.000 1.234 98 S CA -0.739 57.463 58.200 0.002 0.000 1.028 98 S CB 0.176 63.376 63.200 -0.000 0.000 0.988 98 S HN 0.365 nan 8.310 nan 0.000 0.522 99 L N 4.999 126.214 121.223 -0.014 0.000 2.461 99 L HA 0.279 4.619 4.340 -0.000 0.000 0.272 99 L C -1.453 175.408 176.870 -0.016 0.000 1.197 99 L CA -1.304 53.523 54.840 -0.022 0.000 0.836 99 L CB 0.352 42.390 42.059 -0.035 0.000 1.105 99 L HN 0.591 nan 8.230 nan 0.000 0.477 100 P HA 0.147 nan 4.420 nan 0.000 0.293 100 P C -0.261 177.037 177.300 -0.003 0.000 1.304 100 P CA -0.411 62.685 63.100 -0.007 0.000 0.767 100 P CB 0.798 32.496 31.700 -0.003 0.000 1.247 101 E N -0.468 119.733 120.200 0.001 0.000 2.102 101 E HA 0.009 4.359 4.350 -0.000 0.000 0.190 101 E C 0.905 177.517 176.600 0.019 0.000 0.971 101 E CA 0.855 57.258 56.400 0.005 0.000 0.821 101 E CB 0.347 30.047 29.700 -0.000 0.000 0.777 101 E HN 0.361 nan 8.360 nan 0.000 0.460 102 R N 0.292 120.807 120.500 0.025 0.000 2.725 102 R HA 0.375 4.715 4.340 -0.000 0.000 0.277 102 R C -1.337 175.001 176.300 0.064 0.000 0.987 102 R CA -0.473 55.656 56.100 0.049 0.000 0.901 102 R CB 1.413 31.728 30.300 0.026 0.000 1.207 102 R HN -0.125 nan 8.270 nan 0.000 0.463 103 I N 2.426 123.067 120.570 0.119 0.000 2.441 103 I HA 0.404 4.574 4.170 -0.000 0.000 0.295 103 I C -0.656 175.555 176.117 0.158 0.000 0.994 103 I CA -0.599 60.773 61.300 0.121 0.000 1.144 103 I CB 1.718 39.792 38.000 0.124 0.000 1.314 103 I HN 0.666 nan 8.210 nan 0.000 0.445 104 D N 3.077 123.547 120.400 0.116 0.000 2.419 104 D HA 0.336 4.976 4.640 -0.000 0.000 0.234 104 D C 0.314 176.684 176.300 0.118 0.000 1.014 104 D CA -0.276 53.789 54.000 0.109 0.000 0.919 104 D CB 0.956 41.794 40.800 0.064 0.000 1.366 104 D HN 0.630 nan 8.370 nan 0.000 0.490 105 N N -0.788 117.983 118.700 0.119 0.000 2.620 105 N HA -0.310 4.430 4.740 -0.000 0.000 0.247 105 N C 0.611 176.197 175.510 0.125 0.000 1.183 105 N CA 1.444 54.561 53.050 0.112 0.000 0.768 105 N CB -1.572 36.963 38.487 0.079 0.000 1.158 105 N HN 0.235 nan 8.380 nan 0.000 0.569 106 V N -6.420 113.586 119.914 0.154 0.000 3.480 106 V HA 0.460 4.580 4.120 -0.000 0.000 0.263 106 V C 0.635 176.832 176.094 0.171 0.000 1.442 106 V CA -0.256 62.137 62.300 0.154 0.000 1.053 106 V CB 0.015 31.938 31.823 0.166 0.000 0.846 106 V HN 0.101 nan 8.190 nan 0.000 0.440 107 L N 1.149 122.499 121.223 0.211 0.000 2.454 107 L HA 0.662 5.002 4.340 -0.000 0.000 0.256 107 L C -0.093 176.932 176.870 0.258 0.000 1.136 107 L CA -0.260 54.679 54.840 0.165 0.000 0.804 107 L CB 1.615 43.667 42.059 -0.011 0.000 1.181 107 L HN 0.065 nan 8.230 nan 0.000 0.469 108 V N 0.499 120.527 119.914 0.190 0.000 2.525 108 V HA 0.217 4.337 4.120 -0.000 0.000 0.299 108 V C -0.474 175.783 176.094 0.271 0.000 1.034 108 V CA -0.984 61.461 62.300 0.242 0.000 0.863 108 V CB 1.769 33.667 31.823 0.126 0.000 0.999 108 V HN 0.880 nan 8.190 nan 0.000 0.423 109 C N 8.290 127.855 119.300 0.442 0.000 2.590 109 C HA 0.177 4.637 4.460 -0.000 0.000 0.411 109 C C -0.325 174.731 174.990 0.109 0.000 1.420 109 C CA -0.657 58.587 59.018 0.377 0.000 1.643 109 C CB 0.314 28.266 27.740 0.353 0.000 2.528 109 C HN 0.840 nan 8.230 nan 0.000 0.606 110 P HA -0.099 nan 4.420 nan 0.000 0.221 110 P C 0.031 177.247 177.300 -0.140 0.000 1.145 110 P CA 1.091 63.940 63.100 -0.419 0.000 0.795 110 P CB -0.172 30.958 31.700 -0.951 0.000 0.775 111 N N -0.301 118.449 118.700 0.083 0.000 2.402 111 N HA 0.008 4.748 4.740 -0.000 0.000 0.252 111 N C 0.883 176.572 175.510 0.299 0.000 1.118 111 N CA 0.168 53.377 53.050 0.266 0.000 0.945 111 N CB 0.146 38.872 38.487 0.398 0.000 1.147 111 N HN -0.099 nan 8.380 nan 0.000 0.495 112 S N 2.621 118.432 115.700 0.186 0.000 2.442 112 S HA -0.153 4.316 4.470 -0.000 0.000 0.236 112 S C 1.232 175.979 174.600 0.245 0.000 1.007 112 S CA 0.731 59.028 58.200 0.163 0.000 0.965 112 S CB -0.245 62.982 63.200 0.045 0.000 0.773 112 S HN 0.668 nan 8.310 nan 0.000 0.504 113 N N 0.392 119.200 118.700 0.179 0.000 2.313 113 N HA 0.166 4.906 4.740 -0.000 0.000 0.207 113 N C -0.315 175.246 175.510 0.085 0.000 1.141 113 N CA -0.270 52.854 53.050 0.123 0.000 0.830 113 N CB -0.133 38.407 38.487 0.088 0.000 1.008 113 N HN 0.449 nan 8.380 nan 0.000 0.481 114 C N 0.097 119.433 119.300 0.061 0.000 2.644 114 C HA 0.197 4.656 4.460 -0.000 0.000 0.417 114 C C 2.148 177.002 174.990 -0.226 0.000 1.304 114 C CA -0.685 58.259 59.018 -0.123 0.000 2.035 114 C CB -0.856 26.707 27.740 -0.295 0.000 2.673 114 C HN 0.511 nan 8.230 nan 0.000 0.602 115 I N 4.269 124.728 120.570 -0.185 0.000 2.756 115 I HA -0.093 4.077 4.170 -0.000 0.000 0.262 115 I C 2.431 178.344 176.117 -0.340 0.000 1.225 115 I CA 2.016 63.192 61.300 -0.207 0.000 1.472 115 I CB -0.049 37.845 38.000 -0.177 0.000 1.094 115 I HN 0.885 nan 8.210 nan 0.000 0.454 116 S N -1.039 114.368 115.700 -0.488 0.000 2.419 116 S HA -0.258 4.212 4.470 -0.000 0.000 0.235 116 S C 1.876 176.316 174.600 -0.266 0.000 1.019 116 S CA 1.474 59.390 58.200 -0.473 0.000 0.982 116 S CB -1.091 61.872 63.200 -0.395 0.000 0.789 116 S HN 0.652 nan 8.310 nan 0.000 0.490 117 H N 1.815 120.844 119.070 -0.068 0.000 2.284 117 H HA 0.221 4.777 4.556 -0.000 0.000 0.304 117 H C 2.669 177.970 175.328 -0.044 0.000 1.069 117 H CA 0.959 56.985 56.048 -0.036 0.000 1.327 117 H CB -0.356 29.396 29.762 -0.016 0.000 1.387 117 H HN 0.539 nan 8.280 nan 0.000 0.498 118 A N 0.826 123.680 122.820 0.057 0.000 1.969 118 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 118 A C 0.972 178.539 177.584 -0.028 0.000 1.169 118 A CA 1.006 53.049 52.037 0.011 0.000 0.635 118 A CB 0.128 19.128 19.000 -0.000 0.000 0.810 118 A HN 0.253 nan 8.150 nan 0.000 0.445 119 E N -0.956 119.199 120.200 -0.075 0.000 2.232 119 E HA 0.393 4.743 4.350 -0.000 0.000 0.264 119 E C -2.596 173.955 176.600 -0.082 0.000 0.973 119 E CA -2.363 53.985 56.400 -0.087 0.000 0.849 119 E CB 0.426 30.044 29.700 -0.135 0.000 1.198 119 E HN -0.064 nan 8.360 nan 0.000 0.407 120 P HA 0.055 nan 4.420 nan 0.000 0.231 120 P C -0.694 176.580 177.300 -0.043 0.000 1.756 120 P CA 0.100 63.177 63.100 -0.037 0.000 0.990 120 P CB -0.238 31.450 31.700 -0.021 0.000 1.973 121 V N -2.435 117.435 119.914 -0.073 0.000 2.735 121 V HA 0.603 4.723 4.120 -0.000 0.000 0.310 121 V C 0.185 176.280 176.094 0.001 0.000 1.061 121 V CA -1.223 61.047 62.300 -0.050 0.000 0.913 121 V CB 1.959 33.689 31.823 -0.156 0.000 1.005 121 V HN 0.111 nan 8.190 nan 0.000 0.428 122 S N 3.113 118.848 115.700 0.058 0.000 2.531 122 S HA 0.388 4.858 4.470 -0.000 0.000 0.279 122 S C 0.560 175.240 174.600 0.133 0.000 1.305 122 S CA 0.093 58.342 58.200 0.082 0.000 1.058 122 S CB 0.261 63.505 63.200 0.073 0.000 0.899 122 S HN 1.607 nan 8.310 nan 0.000 0.493 123 S N 4.015 119.792 115.700 0.129 0.000 2.600 123 S HA 0.562 5.032 4.470 -0.000 0.000 0.265 123 S C 0.044 174.694 174.600 0.082 0.000 1.325 123 S CA -0.707 57.574 58.200 0.136 0.000 1.002 123 S CB 1.152 64.458 63.200 0.176 0.000 0.921 123 S HN 0.735 nan 8.310 nan 0.000 0.554 124 S N 0.192 115.845 115.700 -0.079 0.000 2.533 124 S HA 0.707 5.177 4.470 -0.000 0.000 0.271 124 S C -1.913 172.498 174.600 -0.316 0.000 1.143 124 S CA -0.722 57.423 58.200 -0.091 0.000 0.891 124 S CB 0.417 63.549 63.200 -0.114 0.000 1.105 124 S HN 0.570 nan 8.310 nan 0.000 0.468 125 F N 1.954 121.920 119.950 0.026 0.000 2.556 125 F HA 0.706 5.232 4.527 -0.000 0.000 0.314 125 F C 0.398 176.203 175.800 0.009 0.000 1.106 125 F CA -0.665 57.355 58.000 0.033 0.000 0.911 125 F CB 1.946 40.983 39.000 0.062 0.000 1.190 125 F HN 0.694 nan 8.300 nan 0.000 0.448 126 A N 2.053 124.981 122.820 0.181 0.000 2.363 126 A HA 0.626 4.946 4.320 -0.000 0.000 0.270 126 A C -0.664 176.985 177.584 0.109 0.000 1.121 126 A CA -0.456 51.639 52.037 0.098 0.000 0.800 126 A CB 0.503 19.530 19.000 0.046 0.000 1.052 126 A HN 0.562 nan 8.150 nan 0.000 0.493 127 V N 4.053 124.002 119.914 0.059 0.000 2.217 127 V HA 0.231 4.351 4.120 -0.000 0.000 0.264 127 V C 0.639 176.735 176.094 0.004 0.000 1.107 127 V CA -0.340 61.977 62.300 0.029 0.000 0.913 127 V CB -0.215 31.613 31.823 0.010 0.000 1.153 127 V HN 0.891 nan 8.190 nan 0.000 0.469 128 R N 3.144 123.647 120.500 0.006 0.000 2.216 128 R HA 0.330 4.670 4.340 -0.000 0.000 0.332 128 R C -0.288 175.996 176.300 -0.027 0.000 1.056 128 R CA -0.555 55.540 56.100 -0.008 0.000 0.901 128 R CB 0.421 30.719 30.300 -0.002 0.000 1.039 128 R HN 0.390 nan 8.270 nan 0.000 0.456 129 K N 4.259 124.638 120.400 -0.035 0.000 2.363 129 K HA 0.115 4.435 4.320 -0.000 0.000 0.289 129 K C -0.208 176.368 176.600 -0.040 0.000 1.063 129 K CA 0.106 56.361 56.287 -0.054 0.000 0.967 129 K CB 0.669 33.140 32.500 -0.048 0.000 0.987 129 K HN 0.472 nan 8.250 nan 0.000 0.473 130 R N 1.478 121.952 120.500 -0.044 0.000 2.500 130 R HA 0.278 4.618 4.340 -0.000 0.000 0.277 130 R C 1.096 177.380 176.300 -0.026 0.000 1.026 130 R CA -0.280 55.806 56.100 -0.024 0.000 1.058 130 R CB 1.029 31.322 30.300 -0.011 0.000 1.078 130 R HN 0.733 nan 8.270 nan 0.000 0.509 131 A N 1.810 124.622 122.820 -0.014 0.000 1.978 131 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 131 A C 1.843 179.424 177.584 -0.004 0.000 1.170 131 A CA 1.980 54.011 52.037 -0.010 0.000 0.636 131 A CB -0.541 18.456 19.000 -0.005 0.000 0.810 131 A HN 0.805 nan 8.150 nan 0.000 0.448 132 N N -0.196 118.505 118.700 0.002 0.000 2.080 132 N HA -0.058 4.682 4.740 -0.000 0.000 0.189 132 N C 0.412 175.935 175.510 0.021 0.000 1.036 132 N CA 1.919 54.978 53.050 0.015 0.000 0.846 132 N CB 0.090 38.591 38.487 0.024 0.000 1.015 132 N HN 0.662 nan 8.380 nan 0.000 0.423 133 D N -2.257 118.143 120.400 -0.000 0.000 3.213 133 D HA 0.131 4.771 4.640 -0.000 0.000 0.357 133 D C -1.042 175.161 176.300 -0.162 0.000 1.446 133 D CA -0.590 53.392 54.000 -0.029 0.000 0.893 133 D CB 0.283 41.169 40.800 0.144 0.000 1.466 133 D HN 0.026 nan 8.370 nan 0.000 0.541 134 I N 0.622 120.956 120.570 -0.394 0.000 2.354 134 I HA 0.593 4.763 4.170 -0.000 0.000 0.292 134 I C -0.074 176.016 176.117 -0.045 0.000 0.989 134 I CA -0.831 60.293 61.300 -0.294 0.000 1.188 134 I CB 1.607 39.280 38.000 -0.545 0.000 1.342 134 I HN 0.552 nan 8.210 nan 0.000 0.457 135 A N 7.943 130.760 122.820 -0.004 0.000 2.276 135 A HA 0.789 5.109 4.320 -0.000 0.000 0.316 135 A C -0.766 176.856 177.584 0.064 0.000 1.229 135 A CA -0.441 51.627 52.037 0.052 0.000 0.851 135 A CB 0.633 19.653 19.000 0.034 0.000 1.165 135 A HN 0.694 nan 8.150 nan 0.000 0.513 136 L N 2.354 123.648 121.223 0.118 0.000 2.322 136 L HA 0.498 4.838 4.340 -0.000 0.000 0.281 136 L C 0.255 177.325 176.870 0.334 0.000 1.014 136 L CA -0.443 54.506 54.840 0.183 0.000 0.815 136 L CB 1.887 43.960 42.059 0.023 0.000 1.247 136 L HN 0.673 nan 8.230 nan 0.000 0.421 137 K N 2.623 123.227 120.400 0.340 0.000 2.307 137 K HA 0.281 4.601 4.320 -0.000 0.000 0.263 137 K C -0.886 175.827 176.600 0.189 0.000 0.973 137 K CA -0.574 55.847 56.287 0.223 0.000 0.846 137 K CB 1.582 34.119 32.500 0.061 0.000 1.100 137 K HN 0.677 nan 8.250 nan 0.000 0.438 138 C N 5.052 124.419 119.300 0.111 0.000 2.633 138 C HA 0.048 4.508 4.460 -0.000 0.000 0.415 138 C C 1.953 176.792 174.990 -0.252 0.000 1.393 138 C CA 0.109 58.945 59.018 -0.302 0.000 1.700 138 C CB -0.346 27.375 27.740 -0.031 0.000 2.541 138 C HN 1.028 nan 8.230 nan 0.000 0.603 139 K N 3.147 123.302 120.400 -0.409 0.000 2.113 139 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 139 K C 0.876 177.177 176.600 -0.498 0.000 1.047 139 K CA 2.194 58.204 56.287 -0.462 0.000 0.928 139 K CB -0.111 31.990 32.500 -0.666 0.000 0.716 139 K HN 0.906 nan 8.250 nan 0.000 0.446 140 Y N -0.323 119.886 120.300 -0.152 0.000 2.239 140 Y HA -0.089 4.461 4.550 -0.000 0.000 0.293 140 Y C 2.600 178.455 175.900 -0.075 0.000 1.126 140 Y CA 0.956 58.992 58.100 -0.106 0.000 1.128 140 Y CB -0.449 37.938 38.460 -0.122 0.000 1.066 140 Y HN 0.319 nan 8.280 nan 0.000 0.516 141 C N -0.381 118.975 119.300 0.094 0.000 2.618 141 C HA 0.248 4.708 4.460 -0.000 0.000 0.264 141 C C 0.940 175.940 174.990 0.015 0.000 1.334 141 C CA -0.047 59.010 59.018 0.064 0.000 1.731 141 C CB -1.138 26.661 27.740 0.098 0.000 1.852 141 C HN 0.673 nan 8.230 nan 0.000 0.566 142 E N -0.393 119.794 120.200 -0.021 0.000 3.370 142 E HA -0.247 4.103 4.350 -0.000 0.000 0.291 142 E C -0.161 176.388 176.600 -0.086 0.000 0.916 142 E CA 0.877 57.245 56.400 -0.053 0.000 0.981 142 E CB -1.187 28.484 29.700 -0.047 0.000 1.498 142 E HN 0.770 nan 8.360 nan 0.000 0.452 143 K N 1.338 121.668 120.400 -0.116 0.000 2.298 143 K HA 0.213 4.533 4.320 -0.000 0.000 0.280 143 K C 0.138 176.474 176.600 -0.439 0.000 1.032 143 K CA 0.037 56.119 56.287 -0.342 0.000 0.958 143 K CB 0.875 33.071 32.500 -0.507 0.000 0.978 143 K HN 0.112 nan 8.250 nan 0.000 0.472 144 E N 2.861 122.796 120.200 -0.441 0.000 2.231 144 E HA 0.329 4.679 4.350 -0.000 0.000 0.277 144 E C -1.153 175.180 176.600 -0.445 0.000 0.999 144 E CA -0.502 55.734 56.400 -0.273 0.000 0.827 144 E CB 0.641 30.265 29.700 -0.126 0.000 1.101 144 E HN 0.305 nan 8.360 nan 0.000 0.393 145 F N 0.783 120.793 119.950 0.100 0.000 2.629 145 F HA 0.268 4.795 4.527 -0.000 0.000 0.316 145 F C 0.257 176.090 175.800 0.056 0.000 1.081 145 F CA -1.051 56.994 58.000 0.074 0.000 0.954 145 F CB 1.940 40.986 39.000 0.077 0.000 1.337 145 F HN 0.321 nan 8.300 nan 0.000 0.474 146 S N 0.453 116.308 115.700 0.259 0.000 2.565 146 S HA 0.090 4.560 4.470 -0.000 0.000 0.276 146 S C 1.189 175.892 174.600 0.172 0.000 1.326 146 S CA -0.543 57.772 58.200 0.192 0.000 1.045 146 S CB 0.373 63.657 63.200 0.140 0.000 0.918 146 S HN 0.792 nan 8.310 nan 0.000 0.505 147 H N 4.544 123.620 119.070 0.010 0.000 2.489 147 H HA -0.022 4.534 4.556 -0.000 0.000 0.293 147 H C 1.189 176.497 175.328 -0.032 0.000 1.066 147 H CA 1.546 57.570 56.048 -0.040 0.000 1.305 147 H CB -0.606 29.125 29.762 -0.052 0.000 1.386 147 H HN 0.599 nan 8.280 nan 0.000 0.551 148 N N 1.007 119.489 118.700 -0.362 0.000 2.142 148 N HA -0.086 4.654 4.740 -0.000 0.000 0.186 148 N C 2.193 177.618 175.510 -0.143 0.000 1.023 148 N CA 1.330 54.182 53.050 -0.331 0.000 0.852 148 N CB -0.150 38.196 38.487 -0.234 0.000 0.998 148 N HN 0.237 nan 8.380 nan 0.000 0.424 149 V N 1.256 121.128 119.914 -0.071 0.000 2.261 149 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 149 V C 2.534 178.562 176.094 -0.110 0.000 1.047 149 V CA 1.294 63.559 62.300 -0.058 0.000 1.015 149 V CB -0.617 31.214 31.823 0.013 0.000 0.642 149 V HN 0.042 nan 8.190 nan 0.000 0.446 150 V N -0.482 119.360 119.914 -0.120 0.000 2.427 150 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 150 V C 2.036 178.055 176.094 -0.125 0.000 1.051 150 V CA 1.650 63.840 62.300 -0.184 0.000 1.048 150 V CB -0.434 31.222 31.823 -0.278 0.000 0.666 150 V HN 0.447 nan 8.190 nan 0.000 0.456 151 L N 0.118 121.289 121.223 -0.088 0.000 2.592 151 L HA 0.324 4.664 4.340 -0.000 0.000 0.227 151 L C 1.247 178.116 176.870 -0.002 0.000 1.127 151 L CA -0.135 54.699 54.840 -0.010 0.000 0.884 151 L CB -0.258 41.818 42.059 0.029 0.000 1.065 151 L HN 0.278 nan 8.230 nan 0.000 0.457 152 A N 1.939 124.731 122.820 -0.046 0.000 2.476 152 A HA 0.105 4.425 4.320 -0.000 0.000 0.275 152 A C 0.448 178.015 177.584 -0.029 0.000 1.133 152 A CA -0.238 51.775 52.037 -0.040 0.000 0.797 152 A CB -0.566 18.402 19.000 -0.053 0.000 1.081 152 A HN 0.589 nan 8.150 nan 0.000 0.510 153 N N 0.000 118.689 118.700 -0.019 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.038 53.050 -0.021 0.000 0.885 153 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667