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 3bvp_1_A DATA FIRST_RESID 3 DATA SEQUENCE KKVAIYTRVS TTNQAEEGFS IDEQIDRLTK YAEAMGWQVS DTYTDAGFSG DATA SEQUENCE AKLERPAMQR LINDIENKAF DTVLVYKLDR LSRSVRDTLY LVKDVFTKNK DATA SEQUENCE IDFISLNESI DTSSAMGSLF LTILSAINEF ERELEY 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.557 176.600 -0.072 0.000 0.988 3 K CA 0.000 56.220 56.287 -0.112 0.000 0.838 3 K CB 0.000 32.236 32.500 -0.441 0.000 1.064 4 K N 2.403 122.772 120.400 -0.053 0.000 2.183 4 K HA 0.548 4.867 4.320 -0.000 0.000 0.274 4 K C -0.954 175.656 176.600 0.017 0.000 1.009 4 K CA -0.755 55.546 56.287 0.024 0.000 0.888 4 K CB 1.866 34.413 32.500 0.077 0.000 1.078 4 K HN 0.165 nan 8.250 nan 0.000 0.459 5 V N 1.969 121.899 119.914 0.025 0.000 2.709 5 V HA 0.485 4.605 4.120 -0.000 0.000 0.308 5 V C -0.783 175.253 176.094 -0.097 0.000 1.062 5 V CA -1.022 61.252 62.300 -0.043 0.000 0.901 5 V CB 1.875 33.690 31.823 -0.014 0.000 1.003 5 V HN 0.900 nan 8.190 nan 0.000 0.425 6 A N 5.658 128.271 122.820 -0.344 0.000 2.290 6 A HA 0.864 5.184 4.320 -0.000 0.000 0.310 6 A C -0.371 177.116 177.584 -0.161 0.000 1.202 6 A CA -0.465 51.306 52.037 -0.444 0.000 0.837 6 A CB 0.472 18.710 19.000 -1.270 0.000 1.139 6 A HN 1.015 nan 8.150 nan 0.000 0.509 7 I N -0.037 120.534 120.570 0.002 0.000 2.359 7 I HA 0.613 4.783 4.170 -0.000 0.000 0.294 7 I C -0.885 175.346 176.117 0.189 0.000 0.987 7 I CA -0.694 60.649 61.300 0.072 0.000 1.225 7 I CB 1.189 39.223 38.000 0.058 0.000 1.366 7 I HN 0.620 nan 8.210 nan 0.000 0.466 8 Y N 5.771 126.114 120.300 0.072 0.000 2.328 8 Y HA 0.612 5.162 4.550 -0.000 0.000 0.337 8 Y C -0.115 175.852 175.900 0.113 0.000 0.966 8 Y CA -0.298 57.870 58.100 0.114 0.000 1.136 8 Y CB 1.463 39.976 38.460 0.090 0.000 1.170 8 Y HN 0.835 nan 8.280 nan 0.000 0.470 9 T N 4.781 118.962 114.554 -0.622 0.000 2.893 9 T HA 0.653 5.003 4.350 -0.000 0.000 0.291 9 T C -1.146 173.206 174.700 -0.580 0.000 1.028 9 T CA -1.036 60.807 62.100 -0.428 0.000 0.995 9 T CB 2.091 70.855 68.868 -0.173 0.000 1.051 9 T HN 0.817 nan 8.240 nan 0.000 0.470 10 R N 1.279 121.636 120.500 -0.237 0.000 2.626 10 R HA 0.688 5.028 4.340 -0.000 0.000 0.274 10 R C -1.661 174.670 176.300 0.051 0.000 1.031 10 R CA -0.846 55.209 56.100 -0.075 0.000 0.898 10 R CB 2.228 32.562 30.300 0.056 0.000 1.222 10 R HN 0.839 nan 8.270 nan 0.000 0.455 11 V N 0.333 120.300 119.914 0.088 0.000 2.876 11 V HA 0.453 4.573 4.120 -0.000 0.000 0.312 11 V C 0.461 176.622 176.094 0.112 0.000 1.085 11 V CA -0.713 61.646 62.300 0.097 0.000 0.945 11 V CB 2.082 33.944 31.823 0.066 0.000 1.017 11 V HN 0.817 nan 8.190 nan 0.000 0.428 12 S N 1.649 117.404 115.700 0.093 0.000 2.402 12 S HA -0.011 4.459 4.470 -0.000 0.000 0.229 12 S C 0.990 175.600 174.600 0.017 0.000 1.021 12 S CA 1.577 59.818 58.200 0.069 0.000 0.974 12 S CB -0.205 63.031 63.200 0.060 0.000 0.800 12 S HN 1.206 nan 8.310 nan 0.000 0.484 13 T N -1.239 113.323 114.554 0.013 0.000 2.910 13 T HA 0.453 4.802 4.350 -0.000 0.000 0.287 13 T C 0.690 175.385 174.700 -0.009 0.000 1.050 13 T CA -0.156 61.935 62.100 -0.014 0.000 1.011 13 T CB 1.659 70.520 68.868 -0.012 0.000 1.195 13 T HN 0.049 nan 8.240 nan 0.000 0.540 14 T N -1.931 112.611 114.554 -0.021 0.000 3.105 14 T HA 0.249 4.598 4.350 -0.000 0.000 0.253 14 T C 0.142 174.838 174.700 -0.008 0.000 1.047 14 T CA -0.431 61.662 62.100 -0.011 0.000 0.944 14 T CB -0.915 67.942 68.868 -0.019 0.000 1.016 14 T HN 0.633 nan 8.240 nan 0.000 0.544 15 N N 2.604 121.298 118.700 -0.010 0.000 2.719 15 N HA 0.183 4.923 4.740 -0.000 0.000 0.243 15 N C 1.194 176.698 175.510 -0.010 0.000 1.104 15 N CA -0.504 52.539 53.050 -0.011 0.000 0.981 15 N CB 0.800 39.279 38.487 -0.014 0.000 1.290 15 N HN 0.136 nan 8.380 nan 0.000 0.513 16 Q N 1.089 120.885 119.800 -0.008 0.000 2.135 16 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 16 Q C 1.939 177.928 176.000 -0.018 0.000 0.981 16 Q CA 1.116 56.914 55.803 -0.009 0.000 0.856 16 Q CB -0.345 28.389 28.738 -0.007 0.000 0.902 16 Q HN 0.702 nan 8.270 nan 0.000 0.425 17 A N 1.067 123.876 122.820 -0.018 0.000 2.024 17 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 17 A C 1.726 179.291 177.584 -0.031 0.000 1.164 17 A CA 1.553 53.577 52.037 -0.023 0.000 0.643 17 A CB -0.240 18.748 19.000 -0.019 0.000 0.806 17 A HN 0.391 nan 8.150 nan 0.000 0.451 18 E N -0.482 119.700 120.200 -0.030 0.000 2.476 18 E HA 0.050 4.400 4.350 -0.000 0.000 0.199 18 E C -0.220 176.352 176.600 -0.046 0.000 1.021 18 E CA -0.339 56.039 56.400 -0.036 0.000 0.907 18 E CB 0.264 29.948 29.700 -0.027 0.000 0.974 18 E HN 0.502 nan 8.360 nan 0.000 0.489 19 E N 0.323 120.498 120.200 -0.041 0.000 2.373 19 E HA 0.014 4.364 4.350 -0.000 0.000 0.267 19 E C 1.052 177.584 176.600 -0.113 0.000 1.032 19 E CA 0.065 56.438 56.400 -0.046 0.000 0.889 19 E CB 1.295 30.990 29.700 -0.008 0.000 0.984 19 E HN 0.221 nan 8.360 nan 0.000 0.425 20 G N 2.662 111.354 108.800 -0.179 0.000 2.446 20 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.217 20 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.217 20 G C 0.191 174.689 174.900 -0.670 0.000 1.168 20 G CA 0.679 45.506 45.100 -0.455 0.000 0.771 20 G HN 0.387 nan 8.290 nan 0.000 0.551 21 F N 0.987 120.925 119.950 -0.021 0.000 2.610 21 F HA 0.444 4.971 4.527 -0.000 0.000 0.355 21 F C 0.547 176.294 175.800 -0.089 0.000 1.140 21 F CA -1.380 56.564 58.000 -0.094 0.000 1.037 21 F CB 1.373 40.277 39.000 -0.160 0.000 1.287 21 F HN 0.091 nan 8.300 nan 0.000 0.457 22 S N 2.251 117.978 115.700 0.046 0.000 2.596 22 S HA 0.207 4.677 4.470 -0.000 0.000 0.260 22 S C 1.413 176.013 174.600 -0.000 0.000 1.336 22 S CA -0.739 57.470 58.200 0.015 0.000 0.993 22 S CB 0.825 64.021 63.200 -0.007 0.000 0.923 22 S HN 0.433 nan 8.310 nan 0.000 0.567 23 I N 1.347 121.914 120.570 -0.005 0.000 2.151 23 I HA -0.169 4.001 4.170 -0.000 0.000 0.243 23 I C 2.028 178.122 176.117 -0.038 0.000 1.080 23 I CA 1.509 62.795 61.300 -0.024 0.000 1.339 23 I CB -1.716 36.275 38.000 -0.016 0.000 1.039 23 I HN 0.666 nan 8.210 nan 0.000 0.409 24 D N 0.504 120.886 120.400 -0.029 0.000 2.144 24 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 24 D C 2.176 178.449 176.300 -0.046 0.000 0.984 24 D CA 0.989 54.970 54.000 -0.032 0.000 0.834 24 D CB -0.077 40.710 40.800 -0.022 0.000 0.955 24 D HN 0.476 nan 8.370 nan 0.000 0.465 25 E N 0.349 120.515 120.200 -0.057 0.000 2.106 25 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 25 E C 2.162 178.655 176.600 -0.178 0.000 0.984 25 E CA 0.596 56.942 56.400 -0.090 0.000 0.806 25 E CB -0.014 29.647 29.700 -0.064 0.000 0.750 25 E HN 0.364 nan 8.360 nan 0.000 0.458 26 Q N 0.470 120.151 119.800 -0.198 0.000 2.050 26 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 26 Q C 2.303 178.244 176.000 -0.099 0.000 0.980 26 Q CA 1.159 56.823 55.803 -0.232 0.000 0.840 26 Q CB -0.097 28.555 28.738 -0.143 0.000 0.898 26 Q HN 0.329 nan 8.270 nan 0.000 0.424 27 I N 0.762 121.296 120.570 -0.061 0.000 2.179 27 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 27 I C 2.112 178.222 176.117 -0.012 0.000 1.088 27 I CA 1.376 62.660 61.300 -0.025 0.000 1.357 27 I CB -0.277 37.708 38.000 -0.025 0.000 1.051 27 I HN 0.251 nan 8.210 nan 0.000 0.409 28 D N 0.789 121.173 120.400 -0.026 0.000 2.092 28 D HA -0.216 4.424 4.640 -0.000 0.000 0.193 28 D C 2.368 178.671 176.300 0.005 0.000 0.994 28 D CA 1.459 55.452 54.000 -0.012 0.000 0.828 28 D CB 0.070 40.858 40.800 -0.020 0.000 0.963 28 D HN -0.034 nan 8.370 nan 0.000 0.450 29 R N -0.077 120.417 120.500 -0.010 0.000 2.083 29 R HA -0.070 4.270 4.340 -0.000 0.000 0.237 29 R C 2.590 178.948 176.300 0.096 0.000 1.137 29 R CA 0.756 56.878 56.100 0.037 0.000 0.951 29 R CB -1.037 29.280 30.300 0.029 0.000 0.851 29 R HN 0.380 nan 8.270 nan 0.000 0.434 30 L N -0.061 121.214 121.223 0.086 0.000 2.046 30 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 30 L C 2.378 179.340 176.870 0.155 0.000 1.077 30 L CA 1.578 56.498 54.840 0.133 0.000 0.747 30 L CB -0.732 41.386 42.059 0.098 0.000 0.896 30 L HN 0.198 nan 8.230 nan 0.000 0.432 31 T N -0.610 113.997 114.554 0.089 0.000 2.737 31 T HA -0.195 4.155 4.350 -0.000 0.000 0.265 31 T C 1.952 176.682 174.700 0.050 0.000 1.038 31 T CA 1.231 63.371 62.100 0.066 0.000 1.144 31 T CB -0.093 68.796 68.868 0.034 0.000 0.866 31 T HN 0.207 nan 8.240 nan 0.000 0.434 32 K N -0.084 120.344 120.400 0.047 0.000 2.063 32 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 32 K C 2.128 178.735 176.600 0.013 0.000 1.048 32 K CA 1.411 57.711 56.287 0.023 0.000 0.928 32 K CB -0.294 32.223 32.500 0.029 0.000 0.713 32 K HN 0.404 nan 8.250 nan 0.000 0.442 33 Y N 0.907 121.178 120.300 -0.049 0.000 2.114 33 Y HA -0.224 4.326 4.550 -0.000 0.000 0.284 33 Y C 2.107 177.910 175.900 -0.162 0.000 1.143 33 Y CA 1.529 59.574 58.100 -0.091 0.000 1.135 33 Y CB -0.519 37.909 38.460 -0.052 0.000 0.980 33 Y HN 0.040 nan 8.280 nan 0.000 0.499 34 A N 0.197 122.954 122.820 -0.106 0.000 1.940 34 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 34 A C 2.070 179.480 177.584 -0.290 0.000 1.176 34 A CA 2.087 54.044 52.037 -0.134 0.000 0.631 34 A CB -0.740 18.396 19.000 0.228 0.000 0.814 34 A HN 0.674 nan 8.150 nan 0.000 0.446 35 E N -0.614 119.477 120.200 -0.181 0.000 2.158 35 E HA 0.044 4.393 4.350 -0.000 0.000 0.191 35 E C 2.258 178.707 176.600 -0.251 0.000 0.982 35 E CA 0.638 56.941 56.400 -0.162 0.000 0.823 35 E CB -0.204 29.452 29.700 -0.074 0.000 0.766 35 E HN 0.624 nan 8.360 nan 0.000 0.468 36 A N 1.077 123.707 122.820 -0.316 0.000 1.902 36 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 36 A C 2.003 179.301 177.584 -0.476 0.000 1.181 36 A CA 1.123 52.962 52.037 -0.330 0.000 0.623 36 A CB -0.216 18.608 19.000 -0.294 0.000 0.818 36 A HN 0.131 nan 8.150 nan 0.000 0.443 37 M N -1.295 117.805 119.600 -0.833 0.000 2.630 37 M HA 0.080 4.559 4.480 -0.000 0.000 0.254 37 M C 1.553 177.293 176.300 -0.934 0.000 1.092 37 M CA 0.858 55.471 55.300 -1.145 0.000 1.087 37 M CB -1.326 29.930 32.600 -2.240 0.000 1.453 37 M HN 0.849 nan 8.290 nan 0.000 0.509 38 G N -0.928 107.533 108.800 -0.566 0.000 2.141 38 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.242 38 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.242 38 G C -0.269 174.617 174.900 -0.023 0.000 0.982 38 G CA -0.141 44.814 45.100 -0.242 0.000 0.662 38 G HN 0.364 nan 8.290 nan 0.000 0.527 39 W N -0.134 121.119 121.300 -0.079 0.000 2.225 39 W HA 0.769 5.428 4.660 -0.000 0.000 0.377 39 W C 0.639 177.139 176.519 -0.031 0.000 1.418 39 W CA -1.072 56.244 57.345 -0.048 0.000 1.562 39 W CB 0.293 29.724 29.460 -0.048 0.000 1.297 39 W HN 0.198 nan 8.180 nan 0.000 0.686 40 Q N 0.454 120.407 119.800 0.254 0.000 2.337 40 Q HA 0.418 4.758 4.340 -0.000 0.000 0.270 40 Q C -1.390 174.683 176.000 0.122 0.000 1.043 40 Q CA -0.478 55.408 55.803 0.139 0.000 0.794 40 Q CB 2.476 31.271 28.738 0.095 0.000 1.281 40 Q HN 0.236 nan 8.270 nan 0.000 0.446 41 V N 3.784 123.753 119.914 0.092 0.000 2.405 41 V HA 0.008 4.128 4.120 -0.000 0.000 0.264 41 V C 1.355 177.477 176.094 0.046 0.000 1.048 41 V CA 0.710 63.049 62.300 0.065 0.000 0.966 41 V CB 0.684 32.537 31.823 0.050 0.000 1.015 41 V HN 0.953 nan 8.190 nan 0.000 0.477 42 S N 2.883 118.616 115.700 0.054 0.000 2.414 42 S HA 0.012 4.482 4.470 -0.000 0.000 0.227 42 S C 0.475 175.097 174.600 0.038 0.000 1.022 42 S CA 0.860 59.105 58.200 0.074 0.000 0.958 42 S CB 0.159 63.454 63.200 0.159 0.000 0.797 42 S HN 0.782 nan 8.310 nan 0.000 0.493 43 D N -1.801 118.591 120.400 -0.013 0.000 2.738 43 D HA 0.411 5.051 4.640 -0.000 0.000 0.308 43 D C -1.908 174.291 176.300 -0.167 0.000 1.311 43 D CA -0.326 53.606 54.000 -0.114 0.000 0.799 43 D CB 1.386 42.069 40.800 -0.196 0.000 1.332 43 D HN 0.046 nan 8.370 nan 0.000 0.441 44 T N 1.360 115.758 114.554 -0.259 0.000 2.809 44 T HA 0.496 4.845 4.350 -0.000 0.000 0.284 44 T C -1.037 173.475 174.700 -0.313 0.000 0.992 44 T CA -0.305 61.691 62.100 -0.173 0.000 0.957 44 T CB 0.312 69.120 68.868 -0.099 0.000 0.942 44 T HN 0.161 nan 8.240 nan 0.000 0.439 45 Y N 1.561 121.866 120.300 0.008 0.000 2.331 45 Y HA 0.512 5.061 4.550 -0.000 0.000 0.338 45 Y C 0.821 176.683 175.900 -0.063 0.000 0.976 45 Y CA -0.793 57.346 58.100 0.066 0.000 1.137 45 Y CB 1.521 40.130 38.460 0.248 0.000 1.172 45 Y HN 0.484 nan 8.280 nan 0.000 0.478 46 T N 3.471 118.048 114.554 0.039 0.000 2.881 46 T HA 0.239 4.588 4.350 -0.000 0.000 0.291 46 T C -1.206 173.482 174.700 -0.020 0.000 0.990 46 T CA -0.895 61.162 62.100 -0.072 0.000 0.976 46 T CB 0.719 69.563 68.868 -0.040 0.000 0.970 46 T HN 0.401 nan 8.240 nan 0.000 0.438 47 D N 3.014 123.375 120.400 -0.065 0.000 2.472 47 D HA 0.460 5.100 4.640 -0.000 0.000 0.234 47 D C -0.411 176.037 176.300 0.247 0.000 1.088 47 D CA -0.298 53.741 54.000 0.066 0.000 0.882 47 D CB 1.293 42.111 40.800 0.030 0.000 1.037 47 D HN 0.630 nan 8.370 nan 0.000 0.520 48 A N 1.248 124.250 122.820 0.303 0.000 2.294 48 A HA 0.602 4.921 4.320 -0.000 0.000 0.316 48 A C 1.079 178.792 177.584 0.215 0.000 1.359 48 A CA -0.092 52.074 52.037 0.214 0.000 0.956 48 A CB 0.318 19.388 19.000 0.116 0.000 1.155 48 A HN 0.595 nan 8.150 nan 0.000 0.544 49 G N 1.260 110.132 108.800 0.119 0.000 2.309 49 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.183 49 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.183 49 G C -0.564 174.073 174.900 -0.439 0.000 1.063 49 G CA -0.253 44.757 45.100 -0.150 0.000 0.768 49 G HN 0.687 nan 8.290 nan 0.000 0.490 50 F N 0.114 120.098 119.950 0.057 0.000 2.581 50 F HA 0.723 5.250 4.527 -0.000 0.000 0.311 50 F C 0.560 176.407 175.800 0.078 0.000 1.113 50 F CA -0.679 57.363 58.000 0.070 0.000 0.935 50 F CB 2.087 41.142 39.000 0.091 0.000 1.232 50 F HN 0.125 nan 8.300 nan 0.000 0.445 51 S N 0.763 116.599 115.700 0.227 0.000 2.579 51 S HA 0.374 4.844 4.470 -0.000 0.000 0.275 51 S C 1.125 175.836 174.600 0.186 0.000 1.345 51 S CA 0.201 58.500 58.200 0.165 0.000 1.031 51 S CB 0.785 64.054 63.200 0.114 0.000 0.892 51 S HN 0.920 nan 8.310 nan 0.000 0.529 52 G N 1.682 110.574 108.800 0.153 0.000 3.141 52 G HA2 0.361 4.320 3.960 -0.000 0.000 0.218 52 G HA3 0.361 4.320 3.960 -0.000 0.000 0.218 52 G C 1.059 176.022 174.900 0.104 0.000 1.170 52 G CA 0.354 45.542 45.100 0.147 0.000 0.769 52 G HN 0.828 nan 8.290 nan 0.000 0.546 53 A N 0.002 122.876 122.820 0.091 0.000 2.067 53 A HA 0.340 4.660 4.320 -0.000 0.000 0.217 53 A C 1.226 178.839 177.584 0.048 0.000 1.156 53 A CA 0.778 52.853 52.037 0.063 0.000 0.683 53 A CB 0.172 19.206 19.000 0.056 0.000 0.808 53 A HN 0.316 nan 8.150 nan 0.000 0.455 54 K N -1.653 118.782 120.400 0.058 0.000 2.480 54 K HA 0.510 4.829 4.320 -0.000 0.000 0.258 54 K C -0.550 176.072 176.600 0.037 0.000 0.990 54 K CA -0.941 55.367 56.287 0.035 0.000 0.857 54 K CB 1.397 33.920 32.500 0.039 0.000 1.384 54 K HN -0.066 nan 8.250 nan 0.000 0.446 55 L N 1.236 122.463 121.223 0.007 0.000 2.509 55 L HA 0.105 4.445 4.340 -0.000 0.000 0.222 55 L C 0.029 176.897 176.870 -0.003 0.000 1.123 55 L CA 1.147 55.984 54.840 -0.005 0.000 0.856 55 L CB -0.568 41.480 42.059 -0.018 0.000 0.985 55 L HN 0.544 nan 8.230 nan 0.000 0.456 56 E N 1.296 121.505 120.200 0.014 0.000 1.774 56 E HA 0.173 4.523 4.350 -0.000 0.000 0.265 56 E C -0.383 176.231 176.600 0.024 0.000 1.207 56 E CA 0.315 56.727 56.400 0.020 0.000 1.054 56 E CB -0.243 29.478 29.700 0.035 0.000 1.074 56 E HN 0.169 nan 8.360 nan 0.000 0.433 57 R N 2.233 122.702 120.500 -0.053 0.000 2.604 57 R HA 0.283 4.623 4.340 -0.000 0.000 0.281 57 R C -2.029 174.128 176.300 -0.239 0.000 1.020 57 R CA -1.906 54.048 56.100 -0.243 0.000 0.899 57 R CB 1.406 31.576 30.300 -0.216 0.000 1.205 57 R HN 0.073 nan 8.270 nan 0.000 0.450 58 P HA -0.232 nan 4.420 nan 0.000 0.213 58 P C 1.027 178.308 177.300 -0.033 0.000 1.170 58 P CA 1.720 64.733 63.100 -0.146 0.000 0.902 58 P CB 0.195 31.808 31.700 -0.144 0.000 0.789 59 A N -1.061 121.755 122.820 -0.006 0.000 1.933 59 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 59 A C 2.250 179.975 177.584 0.235 0.000 1.175 59 A CA 2.238 54.404 52.037 0.215 0.000 0.628 59 A CB -1.480 17.690 19.000 0.283 0.000 0.814 59 A HN 0.136 nan 8.150 nan 0.000 0.444 60 M N -0.583 119.090 119.600 0.122 0.000 2.086 60 M HA -0.159 4.321 4.480 -0.000 0.000 0.261 60 M C 1.982 178.237 176.300 -0.074 0.000 1.067 60 M CA 1.850 57.086 55.300 -0.107 0.000 1.116 60 M CB -0.547 31.942 32.600 -0.184 0.000 1.348 60 M HN 0.359 nan 8.290 nan 0.000 0.407 61 Q N 0.002 119.787 119.800 -0.023 0.000 2.096 61 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 61 Q C 2.388 178.409 176.000 0.034 0.000 0.982 61 Q CA 1.862 57.665 55.803 0.000 0.000 0.850 61 Q CB -0.670 28.071 28.738 0.005 0.000 0.901 61 Q HN 0.631 nan 8.270 nan 0.000 0.422 62 R N 0.270 120.821 120.500 0.085 0.000 2.073 62 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 62 R C 2.360 178.747 176.300 0.145 0.000 1.134 62 R CA 1.172 57.375 56.100 0.171 0.000 0.952 62 R CB -0.339 30.139 30.300 0.297 0.000 0.850 62 R HN 0.203 nan 8.270 nan 0.000 0.433 63 L N 1.128 122.302 121.223 -0.081 0.000 2.012 63 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 63 L C 1.954 178.787 176.870 -0.061 0.000 1.073 63 L CA 1.745 56.324 54.840 -0.437 0.000 0.748 63 L CB -0.377 41.214 42.059 -0.780 0.000 0.891 63 L HN 0.237 nan 8.230 nan 0.000 0.431 64 I N -0.098 120.456 120.570 -0.027 0.000 2.226 64 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 64 I C 2.029 178.164 176.117 0.031 0.000 1.100 64 I CA 1.284 62.594 61.300 0.017 0.000 1.374 64 I CB -0.612 37.383 38.000 -0.008 0.000 1.057 64 I HN 0.370 nan 8.210 nan 0.000 0.413 65 N N 0.774 119.498 118.700 0.041 0.000 2.188 65 N HA -0.160 4.580 4.740 -0.000 0.000 0.184 65 N C 1.307 176.848 175.510 0.052 0.000 1.018 65 N CA 1.228 54.305 53.050 0.046 0.000 0.858 65 N CB -0.431 38.090 38.487 0.057 0.000 0.989 65 N HN 0.286 nan 8.380 nan 0.000 0.426 66 D N 0.126 120.584 120.400 0.096 0.000 2.371 66 D HA 0.001 4.640 4.640 -0.000 0.000 0.221 66 D C 1.686 177.968 176.300 -0.030 0.000 0.986 66 D CA 0.006 54.069 54.000 0.105 0.000 0.899 66 D CB -0.065 40.916 40.800 0.301 0.000 0.902 66 D HN 0.175 nan 8.370 nan 0.000 0.530 67 I N 1.080 121.635 120.570 -0.026 0.000 2.286 67 I HA -0.173 3.996 4.170 -0.000 0.000 0.248 67 I C 1.414 177.437 176.117 -0.156 0.000 1.115 67 I CA 1.138 62.369 61.300 -0.115 0.000 1.392 67 I CB 0.036 38.047 38.000 0.019 0.000 1.065 67 I HN -0.104 nan 8.210 nan 0.000 0.418 68 E N 0.526 120.674 120.200 -0.087 0.000 2.303 68 E HA 0.022 4.372 4.350 -0.000 0.000 0.211 68 E C 0.308 176.859 176.600 -0.083 0.000 1.223 68 E CA -0.056 56.298 56.400 -0.076 0.000 1.344 68 E CB -0.156 29.520 29.700 -0.041 0.000 1.299 68 E HN 0.479 nan 8.360 nan 0.000 0.441 69 N N 0.235 118.856 118.700 -0.132 0.000 2.193 69 N HA 0.044 4.784 4.740 -0.000 0.000 0.210 69 N C -0.285 175.137 175.510 -0.146 0.000 1.215 69 N CA 0.013 52.996 53.050 -0.111 0.000 0.901 69 N CB 0.655 39.094 38.487 -0.080 0.000 1.060 69 N HN 0.038 nan 8.380 nan 0.000 0.508 70 K N 0.254 120.518 120.400 -0.226 0.000 3.016 70 K HA -0.230 4.090 4.320 -0.000 0.000 0.262 70 K C 0.844 177.312 176.600 -0.220 0.000 1.043 70 K CA 0.445 56.594 56.287 -0.230 0.000 0.761 70 K CB -1.371 31.051 32.500 -0.130 0.000 1.230 70 K HN 0.261 nan 8.250 nan 0.000 0.485 71 A N 0.326 122.964 122.820 -0.302 0.000 1.969 71 A HA 0.080 4.399 4.320 -0.000 0.000 0.218 71 A C 0.736 178.320 177.584 0.001 0.000 1.169 71 A CA 1.439 53.405 52.037 -0.118 0.000 0.635 71 A CB -0.323 18.681 19.000 0.007 0.000 0.810 71 A HN 0.460 nan 8.150 nan 0.000 0.445 72 F N -3.453 116.493 119.950 -0.006 0.000 2.664 72 F HA 0.625 5.152 4.527 -0.000 0.000 0.317 72 F C -0.397 175.360 175.800 -0.072 0.000 1.108 72 F CA -0.974 57.004 58.000 -0.037 0.000 0.957 72 F CB 0.880 39.868 39.000 -0.019 0.000 1.365 72 F HN 0.004 nan 8.300 nan 0.000 0.475 73 D N -1.941 118.534 120.400 0.124 0.000 2.527 73 D HA 0.268 4.907 4.640 -0.000 0.000 0.224 73 D C -0.438 175.855 176.300 -0.011 0.000 1.217 73 D CA -0.062 53.942 54.000 0.006 0.000 0.819 73 D CB 0.724 41.485 40.800 -0.065 0.000 1.061 73 D HN 0.501 nan 8.370 nan 0.000 0.515 74 T N -0.151 114.414 114.554 0.019 0.000 2.952 74 T HA 0.511 4.861 4.350 -0.000 0.000 0.305 74 T C -1.013 173.607 174.700 -0.134 0.000 1.064 74 T CA -0.646 61.389 62.100 -0.108 0.000 1.008 74 T CB 2.555 71.254 68.868 -0.282 0.000 1.078 74 T HN -0.157 nan 8.240 nan 0.000 0.459 75 V N 3.444 123.229 119.914 -0.216 0.000 2.417 75 V HA 0.567 4.687 4.120 -0.000 0.000 0.291 75 V C -0.718 175.287 176.094 -0.149 0.000 1.024 75 V CA -0.712 61.420 62.300 -0.279 0.000 0.861 75 V CB 1.498 32.969 31.823 -0.587 0.000 0.985 75 V HN 0.675 nan 8.190 nan 0.000 0.436 76 L N 6.559 127.728 121.223 -0.090 0.000 2.341 76 L HA 0.781 5.121 4.340 -0.000 0.000 0.278 76 L C -0.323 176.550 176.870 0.005 0.000 1.005 76 L CA -0.110 54.687 54.840 -0.073 0.000 0.818 76 L CB 1.964 44.045 42.059 0.036 0.000 1.259 76 L HN 0.603 nan 8.230 nan 0.000 0.418 77 V N 1.484 121.364 119.914 -0.057 0.000 2.914 77 V HA 0.417 4.536 4.120 -0.000 0.000 0.314 77 V C 0.311 176.393 176.094 -0.020 0.000 1.084 77 V CA -0.586 61.756 62.300 0.070 0.000 0.963 77 V CB 1.437 33.405 31.823 0.242 0.000 1.025 77 V HN 0.761 nan 8.190 nan 0.000 0.432 78 Y N 2.206 122.454 120.300 -0.087 0.000 2.220 78 Y HA 0.342 4.892 4.550 -0.000 0.000 0.291 78 Y C 1.048 176.830 175.900 -0.197 0.000 1.129 78 Y CA 1.628 59.625 58.100 -0.172 0.000 1.161 78 Y CB 0.233 38.578 38.460 -0.193 0.000 0.997 78 Y HN 0.728 nan 8.280 nan 0.000 0.522 79 K N -0.434 119.836 120.400 -0.216 0.000 2.525 79 K HA 0.225 4.545 4.320 -0.000 0.000 0.254 79 K C -0.077 176.529 176.600 0.010 0.000 0.934 79 K CA -0.577 55.565 56.287 -0.242 0.000 0.802 79 K CB 1.939 34.304 32.500 -0.226 0.000 1.295 79 K HN 0.083 nan 8.250 nan 0.000 0.433 80 L N 3.108 124.352 121.223 0.034 0.000 2.043 80 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 80 L C 1.609 178.582 176.870 0.172 0.000 1.075 80 L CA 2.440 57.382 54.840 0.169 0.000 0.752 80 L CB -0.430 41.723 42.059 0.157 0.000 0.891 80 L HN 0.889 nan 8.230 nan 0.000 0.432 81 D N -1.838 118.640 120.400 0.131 0.000 2.310 81 D HA -0.195 4.444 4.640 -0.000 0.000 0.212 81 D C 1.803 178.212 176.300 0.182 0.000 0.965 81 D CA 0.739 54.826 54.000 0.144 0.000 0.879 81 D CB -0.309 40.569 40.800 0.131 0.000 0.921 81 D HN 0.280 nan 8.370 nan 0.000 0.510 82 R N -0.165 120.459 120.500 0.208 0.000 2.073 82 R HA 0.048 4.387 4.340 -0.000 0.000 0.229 82 R C 2.304 178.826 176.300 0.371 0.000 1.120 82 R CA 0.367 56.620 56.100 0.255 0.000 0.967 82 R CB -1.121 29.317 30.300 0.229 0.000 0.862 82 R HN 0.304 nan 8.270 nan 0.000 0.436 83 L N 0.179 121.612 121.223 0.350 0.000 2.027 83 L HA -0.024 4.315 4.340 -0.000 0.000 0.206 83 L C 0.650 177.614 176.870 0.156 0.000 1.074 83 L CA 1.371 56.386 54.840 0.292 0.000 0.745 83 L CB 0.047 42.255 42.059 0.249 0.000 0.898 83 L HN 0.153 nan 8.230 nan 0.000 0.433 84 S N -2.217 113.567 115.700 0.139 0.000 2.565 84 S HA 0.408 4.878 4.470 -0.000 0.000 0.274 84 S C -0.187 174.472 174.600 0.099 0.000 1.144 84 S CA -0.808 57.448 58.200 0.094 0.000 0.849 84 S CB 0.993 64.213 63.200 0.033 0.000 1.103 84 S HN 0.225 nan 8.310 nan 0.000 0.455 85 R N 1.377 121.930 120.500 0.088 0.000 2.552 85 R HA 0.253 4.592 4.340 -0.000 0.000 0.314 85 R C -0.123 176.212 176.300 0.059 0.000 1.041 85 R CA -0.052 56.096 56.100 0.081 0.000 1.076 85 R CB 0.832 31.183 30.300 0.085 0.000 1.290 85 R HN 0.464 nan 8.270 nan 0.000 0.563 86 S N -0.183 115.545 115.700 0.047 0.000 2.519 86 S HA 0.194 4.664 4.470 -0.000 0.000 0.309 86 S C 1.251 175.866 174.600 0.025 0.000 1.100 86 S CA -0.721 57.497 58.200 0.030 0.000 1.059 86 S CB 1.797 65.007 63.200 0.016 0.000 1.008 86 S HN -0.055 nan 8.310 nan 0.000 0.478 87 V N 6.685 126.614 119.914 0.025 0.000 2.343 87 V HA -0.147 3.973 4.120 -0.000 0.000 0.247 87 V C 2.692 178.786 176.094 0.000 0.000 1.051 87 V CA 1.842 64.153 62.300 0.019 0.000 1.036 87 V CB -0.750 31.085 31.823 0.020 0.000 0.654 87 V HN 0.821 nan 8.190 nan 0.000 0.451 88 R N 0.062 120.560 120.500 -0.003 0.000 2.083 88 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 88 R C 2.063 178.363 176.300 -0.000 0.000 1.137 88 R CA 1.820 57.914 56.100 -0.010 0.000 0.951 88 R CB -0.568 29.719 30.300 -0.021 0.000 0.851 88 R HN 0.505 nan 8.270 nan 0.000 0.434 89 D N -0.276 120.122 120.400 -0.004 0.000 2.178 89 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 89 D C 1.759 178.062 176.300 0.004 0.000 0.980 89 D CA 1.323 55.331 54.000 0.014 0.000 0.842 89 D CB -0.248 40.550 40.800 -0.003 0.000 0.948 89 D HN 0.173 nan 8.370 nan 0.000 0.472 90 T N 0.802 115.337 114.554 -0.032 0.000 2.812 90 T HA -0.007 4.343 4.350 -0.000 0.000 0.264 90 T C 2.209 176.828 174.700 -0.136 0.000 1.042 90 T CA 0.383 62.427 62.100 -0.094 0.000 1.140 90 T CB -0.171 68.679 68.868 -0.031 0.000 0.870 90 T HN 0.108 nan 8.240 nan 0.000 0.445 91 L N -0.120 121.059 121.223 -0.074 0.000 2.046 91 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 91 L C 2.398 179.208 176.870 -0.100 0.000 1.077 91 L CA 1.583 56.372 54.840 -0.085 0.000 0.747 91 L CB -0.565 41.463 42.059 -0.052 0.000 0.896 91 L HN 0.302 nan 8.230 nan 0.000 0.432 92 Y N 0.612 120.806 120.300 -0.177 0.000 2.114 92 Y HA -0.268 4.282 4.550 -0.001 0.000 0.284 92 Y C 2.323 178.038 175.900 -0.309 0.000 1.143 92 Y CA 1.555 59.537 58.100 -0.198 0.000 1.135 92 Y CB -0.342 38.018 38.460 -0.165 0.000 0.980 92 Y HN -0.033 nan 8.280 nan 0.000 0.499 93 L N -0.911 119.983 121.223 -0.548 0.000 1.970 93 L HA -0.248 4.091 4.340 -0.000 0.000 0.212 93 L C 2.380 178.555 176.870 -1.158 0.000 1.071 93 L CA 1.662 55.916 54.840 -0.976 0.000 0.751 93 L CB -0.796 40.779 42.059 -0.807 0.000 0.889 93 L HN 0.155 nan 8.230 nan 0.000 0.432 94 V N -0.653 118.816 119.914 -0.743 0.000 2.379 94 V HA -0.226 3.893 4.120 -0.000 0.000 0.245 94 V C 2.419 178.368 176.094 -0.241 0.000 1.044 94 V CA 1.587 63.622 62.300 -0.442 0.000 1.036 94 V CB -0.476 31.176 31.823 -0.286 0.000 0.664 94 V HN 0.377 nan 8.190 nan 0.000 0.453 95 K N -0.072 120.180 120.400 -0.248 0.000 2.044 95 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 95 K C 1.669 178.153 176.600 -0.194 0.000 1.045 95 K CA 1.448 57.640 56.287 -0.157 0.000 0.951 95 K CB -0.179 32.252 32.500 -0.115 0.000 0.738 95 K HN 0.412 nan 8.250 nan 0.000 0.443 96 D N -0.055 120.159 120.400 -0.311 0.000 2.350 96 D HA -0.015 4.625 4.640 -0.000 0.000 0.213 96 D C 1.563 177.622 176.300 -0.402 0.000 1.031 96 D CA 0.394 54.213 54.000 -0.301 0.000 0.861 96 D CB 0.600 41.257 40.800 -0.238 0.000 0.926 96 D HN -0.049 nan 8.370 nan 0.000 0.520 97 V N -0.223 119.361 119.914 -0.550 0.000 2.854 97 V HA 0.017 4.136 4.120 -0.000 0.000 0.236 97 V C 1.641 177.650 176.094 -0.142 0.000 1.157 97 V CA 0.417 62.439 62.300 -0.463 0.000 1.187 97 V CB -0.150 31.228 31.823 -0.742 0.000 0.949 97 V HN -0.064 nan 8.190 nan 0.000 0.488 98 F N 1.480 121.321 119.950 -0.180 0.000 2.059 98 F HA -0.035 4.492 4.527 -0.001 0.000 0.289 98 F C 2.717 178.481 175.800 -0.060 0.000 1.128 98 F CA 1.662 59.609 58.000 -0.087 0.000 1.181 98 F CB -1.902 37.064 39.000 -0.057 0.000 1.012 98 F HN 0.033 nan 8.300 nan 0.000 0.473 99 T N 0.416 115.050 114.554 0.135 0.000 2.699 99 T HA -0.254 4.096 4.350 -0.000 0.000 0.268 99 T C 2.042 176.754 174.700 0.021 0.000 1.036 99 T CA 1.769 63.909 62.100 0.067 0.000 1.147 99 T CB -0.352 68.539 68.868 0.037 0.000 0.862 99 T HN 0.134 nan 8.240 nan 0.000 0.446 100 K N 0.841 121.230 120.400 -0.018 0.000 2.152 100 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 100 K C 0.960 177.549 176.600 -0.018 0.000 1.048 100 K CA 1.347 57.616 56.287 -0.031 0.000 0.933 100 K CB -0.095 32.366 32.500 -0.066 0.000 0.721 100 K HN 0.291 nan 8.250 nan 0.000 0.447 101 N N 0.504 119.203 118.700 -0.002 0.000 2.279 101 N HA 0.044 4.784 4.740 -0.000 0.000 0.226 101 N C -0.990 174.517 175.510 -0.005 0.000 1.126 101 N CA -0.037 53.009 53.050 -0.008 0.000 0.846 101 N CB 0.823 39.303 38.487 -0.011 0.000 1.050 101 N HN -0.010 nan 8.380 nan 0.000 0.502 102 K N 0.002 120.407 120.400 0.009 0.000 3.117 102 K HA -0.186 4.134 4.320 -0.000 0.000 0.269 102 K C -0.739 175.865 176.600 0.007 0.000 1.098 102 K CA 0.654 56.944 56.287 0.005 0.000 0.785 102 K CB -2.099 30.394 32.500 -0.012 0.000 1.242 102 K HN 0.414 nan 8.250 nan 0.000 0.491 103 I N 1.715 122.309 120.570 0.040 0.000 2.362 103 I HA 0.154 4.323 4.170 -0.000 0.000 0.289 103 I C 0.652 176.806 176.117 0.062 0.000 0.994 103 I CA -0.701 60.619 61.300 0.035 0.000 1.158 103 I CB 1.315 39.341 38.000 0.044 0.000 1.315 103 I HN -0.052 nan 8.210 nan 0.000 0.451 104 D N 5.497 125.909 120.400 0.019 0.000 2.358 104 D HA 0.266 4.905 4.640 -0.000 0.000 0.244 104 D C -0.835 175.509 176.300 0.073 0.000 1.163 104 D CA 0.201 54.233 54.000 0.053 0.000 0.945 104 D CB 1.867 42.664 40.800 -0.005 0.000 1.152 104 D HN 0.222 nan 8.370 nan 0.000 0.451 105 F N 0.774 120.711 119.950 -0.021 0.000 2.547 105 F HA 0.504 5.030 4.527 -0.000 0.000 0.316 105 F C -1.440 174.368 175.800 0.013 0.000 1.121 105 F CA -0.790 57.191 58.000 -0.032 0.000 0.911 105 F CB 0.910 39.983 39.000 0.121 0.000 1.179 105 F HN 0.153 nan 8.300 nan 0.000 0.443 106 I N 4.494 124.592 120.570 -0.786 0.000 2.436 106 I HA 0.335 4.505 4.170 -0.000 0.000 0.289 106 I C -0.634 174.910 176.117 -0.956 0.000 1.010 106 I CA -0.739 60.162 61.300 -0.664 0.000 1.098 106 I CB 2.098 39.962 38.000 -0.225 0.000 1.266 106 I HN 0.572 nan 8.210 nan 0.000 0.434 107 S N 5.370 120.616 115.700 -0.757 0.000 2.498 107 S HA 0.310 4.780 4.470 -0.000 0.000 0.324 107 S C 0.636 174.998 174.600 -0.397 0.000 1.071 107 S CA -0.559 57.349 58.200 -0.487 0.000 1.113 107 S CB 0.796 63.843 63.200 -0.254 0.000 0.976 107 S HN 0.575 nan 8.310 nan 0.000 0.462 108 L N 5.849 126.816 121.223 -0.427 0.000 1.994 108 L HA 0.012 4.352 4.340 -0.000 0.000 0.208 108 L C 2.127 178.737 176.870 -0.434 0.000 1.071 108 L CA 2.050 56.602 54.840 -0.480 0.000 0.745 108 L CB -1.041 40.716 42.059 -0.504 0.000 0.892 108 L HN 0.810 nan 8.230 nan 0.000 0.431 109 N N -0.699 117.688 118.700 -0.521 0.000 2.223 109 N HA -0.205 4.535 4.740 -0.000 0.000 0.185 109 N C 1.504 176.836 175.510 -0.297 0.000 1.016 109 N CA 1.377 54.145 53.050 -0.469 0.000 0.863 109 N CB 0.087 38.208 38.487 -0.610 0.000 0.983 109 N HN 0.372 nan 8.380 nan 0.000 0.429 110 E N -0.423 119.611 120.200 -0.277 0.000 2.472 110 E HA 0.087 4.437 4.350 -0.000 0.000 0.196 110 E C -0.053 176.404 176.600 -0.239 0.000 1.033 110 E CA 0.434 56.695 56.400 -0.231 0.000 0.886 110 E CB 0.219 29.784 29.700 -0.225 0.000 0.944 110 E HN 0.386 nan 8.360 nan 0.000 0.492 111 S N 0.101 115.656 115.700 -0.242 0.000 3.447 111 S HA -0.256 4.214 4.470 -0.000 0.000 0.371 111 S C -0.001 174.477 174.600 -0.204 0.000 0.951 111 S CA 0.278 58.354 58.200 -0.206 0.000 1.269 111 S CB -2.338 60.772 63.200 -0.150 0.000 0.919 111 S HN 0.283 nan 8.310 nan 0.000 0.516 112 I N 1.577 122.003 120.570 -0.240 0.000 2.362 112 I HA 0.515 4.685 4.170 -0.000 0.000 0.289 112 I C -0.176 175.854 176.117 -0.145 0.000 0.994 112 I CA -0.483 60.684 61.300 -0.221 0.000 1.158 112 I CB 1.579 39.401 38.000 -0.297 0.000 1.315 112 I HN 0.381 nan 8.210 nan 0.000 0.451 113 D N 4.047 124.419 120.400 -0.046 0.000 2.686 113 D HA 0.142 4.782 4.640 -0.000 0.000 0.249 113 D C 0.845 177.192 176.300 0.078 0.000 1.260 113 D CA -0.455 53.545 54.000 0.000 0.000 0.910 113 D CB 1.715 42.532 40.800 0.030 0.000 1.323 113 D HN 0.599 nan 8.370 nan 0.000 0.561 114 T N -0.153 114.481 114.554 0.133 0.000 3.072 114 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 114 T C 1.553 176.320 174.700 0.112 0.000 1.127 114 T CA 1.053 63.254 62.100 0.169 0.000 1.107 114 T CB -0.178 68.832 68.868 0.237 0.000 0.910 114 T HN 0.246 nan 8.240 nan 0.000 0.513 115 S N 1.325 117.074 115.700 0.082 0.000 2.562 115 S HA 0.111 4.581 4.470 -0.000 0.000 0.221 115 S C 1.076 175.713 174.600 0.062 0.000 0.975 115 S CA -0.104 58.133 58.200 0.061 0.000 0.918 115 S CB -0.557 62.667 63.200 0.040 0.000 0.772 115 S HN 0.730 nan 8.310 nan 0.000 0.531 116 S N 0.265 116.007 115.700 0.069 0.000 2.646 116 S HA 0.804 5.274 4.470 -0.000 0.000 0.276 116 S C 1.271 175.909 174.600 0.063 0.000 1.222 116 S CA -0.399 57.838 58.200 0.062 0.000 1.014 116 S CB 1.337 64.571 63.200 0.057 0.000 0.991 116 S HN 0.378 nan 8.310 nan 0.000 0.533 117 A N 1.786 124.637 122.820 0.053 0.000 1.908 117 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 117 A C 2.082 179.703 177.584 0.063 0.000 1.181 117 A CA 1.404 53.471 52.037 0.051 0.000 0.627 117 A CB -0.753 18.271 19.000 0.039 0.000 0.818 117 A HN 0.783 nan 8.150 nan 0.000 0.445 118 M N -0.785 118.853 119.600 0.063 0.000 2.447 118 M HA 0.035 4.515 4.480 -0.000 0.000 0.264 118 M C 2.198 178.570 176.300 0.119 0.000 1.095 118 M CA 1.054 56.400 55.300 0.077 0.000 1.125 118 M CB -1.566 31.066 32.600 0.052 0.000 1.389 118 M HN 0.457 nan 8.290 nan 0.000 0.459 119 G N 0.490 109.356 108.800 0.111 0.000 2.394 119 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.215 119 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.215 119 G C 1.731 176.773 174.900 0.237 0.000 1.165 119 G CA 1.257 46.454 45.100 0.162 0.000 0.784 119 G HN 0.557 nan 8.290 nan 0.000 0.535 120 S N 0.457 116.250 115.700 0.156 0.000 2.368 120 S HA -0.034 4.436 4.470 -0.000 0.000 0.224 120 S C 2.325 176.989 174.600 0.106 0.000 1.029 120 S CA 1.255 59.532 58.200 0.128 0.000 0.988 120 S CB -0.378 62.873 63.200 0.084 0.000 0.838 120 S HN 0.176 nan 8.310 nan 0.000 0.462 121 L N 1.095 122.379 121.223 0.103 0.000 2.083 121 L HA 0.083 4.423 4.340 -0.000 0.000 0.209 121 L C 2.153 179.078 176.870 0.091 0.000 1.083 121 L CA 1.810 56.695 54.840 0.076 0.000 0.752 121 L CB -1.130 40.970 42.059 0.068 0.000 0.899 121 L HN 0.433 nan 8.230 nan 0.000 0.433 122 F N -0.676 119.289 119.950 0.026 0.000 2.120 122 F HA -0.271 4.256 4.527 -0.000 0.000 0.300 122 F C 1.949 177.767 175.800 0.030 0.000 1.095 122 F CA 1.820 59.836 58.000 0.027 0.000 1.249 122 F CB -0.510 38.512 39.000 0.036 0.000 0.995 122 F HN 0.111 nan 8.300 nan 0.000 0.480 123 L N 0.613 121.710 121.223 -0.212 0.000 2.017 123 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 123 L C 2.568 179.284 176.870 -0.258 0.000 1.073 123 L CA 2.365 57.003 54.840 -0.337 0.000 0.745 123 L CB -1.401 40.643 42.059 -0.026 0.000 0.894 123 L HN 0.219 nan 8.230 nan 0.000 0.432 124 T N -0.493 113.983 114.554 -0.129 0.000 2.720 124 T HA -0.181 4.168 4.350 -0.000 0.000 0.268 124 T C 1.962 176.589 174.700 -0.121 0.000 1.037 124 T CA 1.725 63.769 62.100 -0.093 0.000 1.144 124 T CB -0.263 68.579 68.868 -0.042 0.000 0.864 124 T HN 0.217 nan 8.240 nan 0.000 0.444 125 I N 0.369 120.849 120.570 -0.150 0.000 2.286 125 I HA -0.090 4.079 4.170 -0.000 0.000 0.245 125 I C 2.288 178.297 176.117 -0.181 0.000 1.104 125 I CA 0.665 61.885 61.300 -0.133 0.000 1.397 125 I CB -0.313 37.637 38.000 -0.083 0.000 1.072 125 I HN 0.165 nan 8.210 nan 0.000 0.417 126 L N 0.264 121.282 121.223 -0.342 0.000 2.012 126 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 126 L C 2.635 179.397 176.870 -0.180 0.000 1.073 126 L CA 2.077 56.721 54.840 -0.327 0.000 0.748 126 L CB -0.738 40.950 42.059 -0.618 0.000 0.891 126 L HN 0.181 nan 8.230 nan 0.000 0.431 127 S N -0.931 114.666 115.700 -0.172 0.000 2.368 127 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 127 S C 2.120 176.690 174.600 -0.050 0.000 1.030 127 S CA 1.247 59.389 58.200 -0.096 0.000 0.999 127 S CB -0.465 62.681 63.200 -0.089 0.000 0.844 127 S HN 0.658 nan 8.310 nan 0.000 0.459 128 A N 1.691 124.479 122.820 -0.053 0.000 1.898 128 A HA 0.075 4.395 4.320 -0.000 0.000 0.216 128 A C 2.117 179.715 177.584 0.022 0.000 1.181 128 A CA 1.304 53.331 52.037 -0.016 0.000 0.620 128 A CB -0.596 18.382 19.000 -0.037 0.000 0.819 128 A HN 0.570 nan 8.150 nan 0.000 0.442 129 I N 0.336 120.901 120.570 -0.009 0.000 2.286 129 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 129 I C 2.224 178.397 176.117 0.093 0.000 1.104 129 I CA 1.770 63.089 61.300 0.032 0.000 1.397 129 I CB -1.614 36.375 38.000 -0.018 0.000 1.072 129 I HN 0.440 nan 8.210 nan 0.000 0.417 130 N N 1.304 120.024 118.700 0.034 0.000 2.104 130 N HA -0.268 4.472 4.740 -0.000 0.000 0.190 130 N C 1.875 177.414 175.510 0.048 0.000 1.024 130 N CA 1.674 54.744 53.050 0.034 0.000 0.853 130 N CB -0.079 38.406 38.487 -0.003 0.000 1.008 130 N HN 0.354 nan 8.380 nan 0.000 0.424 131 E N -1.301 118.930 120.200 0.051 0.000 2.110 131 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 131 E C 1.705 178.349 176.600 0.075 0.000 0.988 131 E CA 0.877 57.305 56.400 0.047 0.000 0.804 131 E CB -0.262 29.463 29.700 0.042 0.000 0.745 131 E HN 0.501 nan 8.360 nan 0.000 0.458 132 F N 1.556 121.493 119.950 -0.021 0.000 2.113 132 F HA -0.089 4.438 4.527 -0.001 0.000 0.297 132 F C 1.976 177.768 175.800 -0.013 0.000 1.103 132 F CA 1.639 59.630 58.000 -0.016 0.000 1.248 132 F CB 0.006 38.997 39.000 -0.016 0.000 0.999 132 F HN -0.002 nan 8.300 nan 0.000 0.475 133 E N 0.082 120.365 120.200 0.139 0.000 2.058 133 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 133 E C 2.321 178.885 176.600 -0.060 0.000 0.997 133 E CA 1.479 57.900 56.400 0.034 0.000 0.801 133 E CB -0.246 29.505 29.700 0.085 0.000 0.746 133 E HN 0.428 nan 8.360 nan 0.000 0.450 134 R N 0.524 121.001 120.500 -0.039 0.000 2.096 134 R HA -0.167 4.172 4.340 -0.000 0.000 0.235 134 R C 2.346 178.593 176.300 -0.087 0.000 1.127 134 R CA 1.374 57.445 56.100 -0.049 0.000 0.968 134 R CB -0.135 30.148 30.300 -0.028 0.000 0.861 134 R HN 0.213 nan 8.270 nan 0.000 0.440 135 E N 0.638 120.758 120.200 -0.132 0.000 2.106 135 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 135 E C 1.855 178.329 176.600 -0.210 0.000 0.984 135 E CA 0.629 56.929 56.400 -0.165 0.000 0.806 135 E CB 0.032 29.619 29.700 -0.189 0.000 0.750 135 E HN 0.097 nan 8.360 nan 0.000 0.458 136 L N 1.322 122.367 121.223 -0.297 0.000 2.046 136 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 136 L C 1.649 178.438 176.870 -0.134 0.000 1.077 136 L CA 1.925 56.612 54.840 -0.254 0.000 0.747 136 L CB -0.205 41.676 42.059 -0.297 0.000 0.896 136 L HN 0.130 nan 8.230 nan 0.000 0.432 137 E N -2.115 118.024 120.200 -0.102 0.000 2.385 137 E HA 0.020 4.370 4.350 -0.000 0.000 0.194 137 E C 0.221 176.789 176.600 -0.053 0.000 1.013 137 E CA 0.617 56.981 56.400 -0.060 0.000 0.866 137 E CB -0.040 29.637 29.700 -0.039 0.000 0.832 137 E HN 0.560 nan 8.360 nan 0.000 0.500 138 Y N 0.000 120.261 120.300 -0.064 0.000 2.660 138 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 138 Y CA 0.000 58.068 58.100 -0.053 0.000 1.940 138 Y CB 0.000 38.433 38.460 -0.045 0.000 1.050 138 Y HN 0.000 nan 8.280 nan 0.000 0.758