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 2qmb_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHWSAEEKQL ITGLWGKVNV ADCGAEALAR LLIVYPWTQR FFASFGNLSS DATA SEQUENCE PTAILGNPMV RAHGKKVLTS FGDAVKNLDN IKNTFSQLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGDIL IIVLAAHFSK DFTPECQAAW QKLVRVVAHA LARKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.959 176.094 -0.226 0.000 1.182 1 V CA 0.000 62.203 62.300 -0.162 0.000 1.235 1 V CB 0.000 31.665 31.823 -0.263 0.000 1.184 2 H N 5.868 124.726 119.070 -0.353 0.000 2.504 2 H HA 0.620 5.185 4.556 0.015 0.000 0.322 2 H C -1.297 173.827 175.328 -0.340 0.000 1.055 2 H CA -0.391 55.515 56.048 -0.236 0.000 1.231 2 H CB 1.152 30.845 29.762 -0.115 0.000 1.417 2 H HN 0.703 nan 8.280 nan 0.000 0.472 3 W N 5.311 126.194 121.300 -0.695 0.000 2.308 3 W HA 0.269 4.937 4.660 0.014 0.000 0.311 3 W C 0.400 176.540 176.519 -0.631 0.000 1.088 3 W CA -0.733 56.300 57.345 -0.520 0.000 1.309 3 W CB 1.027 30.304 29.460 -0.305 0.000 1.229 3 W HN 0.714 nan 8.180 nan 0.000 0.427 4 S N 2.335 117.925 115.700 -0.183 0.000 2.598 4 S HA 0.324 4.803 4.470 0.015 0.000 0.256 4 S C 1.274 175.886 174.600 0.020 0.000 1.350 4 S CA 0.183 58.360 58.200 -0.039 0.000 0.984 4 S CB 1.300 64.520 63.200 0.035 0.000 0.930 4 S HN 0.607 nan 8.310 nan 0.000 0.577 5 A N 1.214 124.054 122.820 0.033 0.000 1.872 5 A HA 0.037 4.367 4.320 0.015 0.000 0.214 5 A C 2.014 179.607 177.584 0.015 0.000 1.187 5 A CA 1.615 53.666 52.037 0.022 0.000 0.614 5 A CB -1.424 17.594 19.000 0.030 0.000 0.826 5 A HN 0.902 nan 8.150 nan 0.000 0.442 6 E N 0.511 120.726 120.200 0.026 0.000 2.070 6 E HA -0.216 4.143 4.350 0.015 0.000 0.197 6 E C 1.860 178.474 176.600 0.023 0.000 1.004 6 E CA 1.800 58.216 56.400 0.026 0.000 0.805 6 E CB -0.352 29.366 29.700 0.031 0.000 0.744 6 E HN 0.773 nan 8.360 nan 0.000 0.451 7 E N 0.554 120.779 120.200 0.041 0.000 2.038 7 E HA -0.188 4.171 4.350 0.015 0.000 0.195 7 E C 1.970 178.535 176.600 -0.058 0.000 1.000 7 E CA 1.195 57.630 56.400 0.058 0.000 0.803 7 E CB -0.061 29.768 29.700 0.214 0.000 0.750 7 E HN 0.177 nan 8.360 nan 0.000 0.448 8 K N 0.848 121.197 120.400 -0.085 0.000 1.987 8 K HA -0.284 4.045 4.320 0.015 0.000 0.216 8 K C 2.410 178.942 176.600 -0.114 0.000 1.051 8 K CA 1.946 58.120 56.287 -0.189 0.000 0.942 8 K CB -0.540 31.871 32.500 -0.148 0.000 0.722 8 K HN 0.233 nan 8.250 nan 0.000 0.444 9 Q N 1.579 121.354 119.800 -0.042 0.000 1.978 9 Q HA -0.229 4.120 4.340 0.015 0.000 0.211 9 Q C 2.180 178.201 176.000 0.034 0.000 1.013 9 Q CA 2.148 57.954 55.803 0.005 0.000 0.869 9 Q CB -0.822 27.929 28.738 0.021 0.000 0.953 9 Q HN 0.274 nan 8.270 nan 0.000 0.415 10 L N -0.044 121.203 121.223 0.041 0.000 2.151 10 L HA -0.241 4.108 4.340 0.015 0.000 0.215 10 L C 2.573 179.535 176.870 0.153 0.000 1.084 10 L CA 1.359 56.260 54.840 0.101 0.000 0.764 10 L CB -0.401 41.709 42.059 0.085 0.000 0.891 10 L HN 0.448 nan 8.230 nan 0.000 0.435 11 I N -1.427 119.114 120.570 -0.048 0.000 2.188 11 I HA -0.225 3.954 4.170 0.015 0.000 0.237 11 I C 2.485 178.688 176.117 0.143 0.000 1.073 11 I CA 1.252 62.442 61.300 -0.183 0.000 1.359 11 I CB -0.598 36.968 38.000 -0.722 0.000 1.083 11 I HN 0.131 nan 8.210 nan 0.000 0.412 12 T N 0.909 115.476 114.554 0.023 0.000 2.624 12 T HA -0.242 4.117 4.350 0.015 0.000 0.266 12 T C 1.726 176.588 174.700 0.270 0.000 1.050 12 T CA 1.856 64.034 62.100 0.131 0.000 1.163 12 T CB -0.971 67.919 68.868 0.036 0.000 0.861 12 T HN 0.629 nan 8.240 nan 0.000 0.443 13 G N 1.809 110.746 108.800 0.228 0.000 2.736 13 G HA2 -0.173 3.796 3.960 0.015 0.000 0.214 13 G HA3 -0.173 3.796 3.960 0.015 0.000 0.214 13 G C 1.368 176.461 174.900 0.322 0.000 1.327 13 G CA 0.543 45.781 45.100 0.230 0.000 0.818 13 G HN 0.393 nan 8.290 nan 0.000 0.611 14 L N -0.138 121.336 121.223 0.418 0.000 2.198 14 L HA -0.184 4.165 4.340 0.015 0.000 0.218 14 L C 2.386 179.576 176.870 0.533 0.000 1.084 14 L CA 2.199 57.364 54.840 0.541 0.000 0.779 14 L CB -0.667 41.741 42.059 0.582 0.000 0.890 14 L HN 0.664 nan 8.230 nan 0.000 0.439 15 W N 0.394 121.912 121.300 0.364 0.000 2.418 15 W HA -0.157 4.511 4.660 0.014 0.000 0.319 15 W C 2.096 178.746 176.519 0.218 0.000 1.183 15 W CA 1.508 59.045 57.345 0.319 0.000 1.327 15 W CB -0.647 29.018 29.460 0.342 0.000 1.163 15 W HN 0.325 nan 8.180 nan 0.000 0.479 16 G N 1.669 110.534 108.800 0.108 0.000 3.173 16 G HA2 -0.444 3.525 3.960 0.015 0.000 0.310 16 G HA3 -0.444 3.525 3.960 0.015 0.000 0.310 16 G C 1.304 176.157 174.900 -0.077 0.000 1.382 16 G CA 2.084 47.200 45.100 0.027 0.000 1.329 16 G HN 0.441 nan 8.290 nan 0.000 0.777 17 K N -0.631 119.771 120.400 0.003 0.000 2.387 17 K HA 0.431 4.760 4.320 0.015 0.000 0.203 17 K C -0.121 176.537 176.600 0.097 0.000 1.030 17 K CA -0.331 55.971 56.287 0.025 0.000 1.099 17 K CB 1.593 34.110 32.500 0.028 0.000 0.863 17 K HN 0.221 nan 8.250 nan 0.000 0.529 18 V N 2.285 122.156 119.914 -0.072 0.000 2.465 18 V HA 0.078 4.207 4.120 0.015 0.000 0.279 18 V C 0.304 176.268 176.094 -0.216 0.000 1.045 18 V CA -0.937 61.321 62.300 -0.069 0.000 0.938 18 V CB 1.116 32.675 31.823 -0.441 0.000 0.986 18 V HN 0.226 nan 8.190 nan 0.000 0.467 19 N N 4.417 122.999 118.700 -0.197 0.000 2.744 19 N HA 0.033 4.782 4.740 0.015 0.000 0.290 19 N C 1.157 176.537 175.510 -0.217 0.000 1.206 19 N CA 0.179 53.099 53.050 -0.217 0.000 1.119 19 N CB 0.297 38.631 38.487 -0.256 0.000 1.449 19 N HN 0.491 nan 8.380 nan 0.000 0.514 20 V N 2.289 122.074 119.914 -0.214 0.000 2.251 20 V HA -0.420 3.709 4.120 0.015 0.000 0.259 20 V C 2.263 178.314 176.094 -0.071 0.000 1.078 20 V CA 2.582 64.815 62.300 -0.112 0.000 1.072 20 V CB -1.145 30.652 31.823 -0.043 0.000 0.681 20 V HN 0.704 nan 8.190 nan 0.000 0.454 21 A N -1.230 121.544 122.820 -0.076 0.000 1.969 21 A HA -0.212 4.117 4.320 0.015 0.000 0.218 21 A C 2.019 179.552 177.584 -0.086 0.000 1.169 21 A CA 1.856 53.855 52.037 -0.064 0.000 0.635 21 A CB -0.434 18.532 19.000 -0.056 0.000 0.810 21 A HN 0.683 nan 8.150 nan 0.000 0.445 22 D N -0.629 119.695 120.400 -0.127 0.000 2.183 22 D HA -0.060 4.589 4.640 0.015 0.000 0.205 22 D C 1.941 178.152 176.300 -0.149 0.000 0.962 22 D CA 1.359 55.277 54.000 -0.137 0.000 0.849 22 D CB -0.106 40.596 40.800 -0.163 0.000 0.978 22 D HN 0.489 nan 8.370 nan 0.000 0.488 23 C N 1.043 120.227 119.300 -0.192 0.000 2.486 23 C HA 0.062 4.531 4.460 0.015 0.000 0.279 23 C C 2.809 177.735 174.990 -0.106 0.000 1.302 23 C CA 0.530 59.440 59.018 -0.181 0.000 1.720 23 C CB -1.094 26.507 27.740 -0.231 0.000 2.030 23 C HN 0.384 nan 8.230 nan 0.000 0.490 24 G N 1.100 109.858 108.800 -0.070 0.000 2.491 24 G HA2 -0.119 3.850 3.960 0.015 0.000 0.218 24 G HA3 -0.119 3.850 3.960 0.015 0.000 0.218 24 G C 1.887 176.771 174.900 -0.027 0.000 1.180 24 G CA 1.362 46.451 45.100 -0.018 0.000 0.774 24 G HN 0.619 nan 8.290 nan 0.000 0.562 25 A N 0.346 123.140 122.820 -0.042 0.000 1.858 25 A HA -0.009 4.320 4.320 0.015 0.000 0.216 25 A C 2.193 179.748 177.584 -0.048 0.000 1.190 25 A CA 1.896 53.910 52.037 -0.038 0.000 0.617 25 A CB -0.495 18.479 19.000 -0.042 0.000 0.827 25 A HN 0.349 nan 8.150 nan 0.000 0.443 26 E N -0.219 119.940 120.200 -0.068 0.000 2.130 26 E HA -0.212 4.147 4.350 0.015 0.000 0.196 26 E C 2.321 178.881 176.600 -0.066 0.000 0.998 26 E CA 1.145 57.502 56.400 -0.073 0.000 0.806 26 E CB -0.285 29.360 29.700 -0.092 0.000 0.738 26 E HN 0.569 nan 8.360 nan 0.000 0.459 27 A N 1.266 124.050 122.820 -0.060 0.000 1.835 27 A HA -0.199 4.130 4.320 0.015 0.000 0.215 27 A C 2.252 179.821 177.584 -0.024 0.000 1.199 27 A CA 1.355 53.364 52.037 -0.046 0.000 0.615 27 A CB -0.983 17.998 19.000 -0.031 0.000 0.838 27 A HN 0.258 nan 8.150 nan 0.000 0.444 28 L N -0.349 120.869 121.223 -0.009 0.000 2.064 28 L HA -0.282 4.067 4.340 0.015 0.000 0.216 28 L C 2.799 179.635 176.870 -0.057 0.000 1.077 28 L CA 2.453 57.283 54.840 -0.017 0.000 0.766 28 L CB -0.491 41.568 42.059 -0.001 0.000 0.890 28 L HN 0.432 nan 8.230 nan 0.000 0.435 29 A N -0.992 121.795 122.820 -0.056 0.000 1.873 29 A HA -0.201 4.128 4.320 0.015 0.000 0.215 29 A C 2.339 179.877 177.584 -0.078 0.000 1.186 29 A CA 1.632 53.632 52.037 -0.063 0.000 0.616 29 A CB -0.516 18.453 19.000 -0.052 0.000 0.823 29 A HN 0.460 nan 8.150 nan 0.000 0.442 30 R N -1.048 119.400 120.500 -0.085 0.000 2.113 30 R HA -0.195 4.154 4.340 0.015 0.000 0.244 30 R C 2.084 178.291 176.300 -0.154 0.000 1.142 30 R CA 1.605 57.633 56.100 -0.121 0.000 0.953 30 R CB -0.811 29.424 30.300 -0.108 0.000 0.860 30 R HN 0.493 nan 8.270 nan 0.000 0.438 31 L N 0.904 122.077 121.223 -0.084 0.000 1.924 31 L HA -0.233 4.117 4.340 0.015 0.000 0.222 31 L C 1.954 178.778 176.870 -0.076 0.000 1.081 31 L CA 1.797 56.618 54.840 -0.032 0.000 0.780 31 L CB -0.829 41.263 42.059 0.055 0.000 0.891 31 L HN 0.069 nan 8.230 nan 0.000 0.434 32 L N -0.559 120.632 121.223 -0.053 0.000 2.197 32 L HA -0.258 4.091 4.340 0.015 0.000 0.215 32 L C 2.371 179.192 176.870 -0.082 0.000 1.095 32 L CA 1.830 56.641 54.840 -0.049 0.000 0.764 32 L CB -0.895 41.135 42.059 -0.048 0.000 0.897 32 L HN 0.383 nan 8.230 nan 0.000 0.436 33 I N -2.474 118.031 120.570 -0.108 0.000 2.703 33 I HA -0.123 4.056 4.170 0.015 0.000 0.259 33 I C 1.972 177.993 176.117 -0.160 0.000 1.151 33 I CA 0.217 61.454 61.300 -0.105 0.000 1.470 33 I CB 0.093 38.035 38.000 -0.097 0.000 1.112 33 I HN -0.046 nan 8.210 nan 0.000 0.437 34 V N -0.573 119.172 119.914 -0.281 0.000 2.878 34 V HA -0.083 4.046 4.120 0.015 0.000 0.250 34 V C 0.201 176.019 176.094 -0.460 0.000 1.075 34 V CA 0.966 62.991 62.300 -0.457 0.000 1.096 34 V CB -0.302 31.075 31.823 -0.744 0.000 0.724 34 V HN 0.293 nan 8.190 nan 0.000 0.467 35 Y N 0.180 120.299 120.300 -0.301 0.000 2.553 35 Y HA 0.391 4.949 4.550 0.012 0.000 0.369 35 Y C -1.734 173.635 175.900 -0.885 0.000 0.964 35 Y CA -3.653 53.984 58.100 -0.772 0.000 1.156 35 Y CB -0.132 37.869 38.460 -0.765 0.000 1.218 35 Y HN 0.244 nan 8.280 nan 0.000 0.630 36 P HA -0.210 nan 4.420 nan 0.000 0.218 36 P C 1.470 178.734 177.300 -0.060 0.000 1.146 36 P CA 1.708 64.750 63.100 -0.098 0.000 0.813 36 P CB -0.126 31.602 31.700 0.046 0.000 0.778 37 W N 0.745 122.145 121.300 0.166 0.000 2.350 37 W HA -0.162 4.505 4.660 0.012 0.000 0.289 37 W C 1.449 178.097 176.519 0.216 0.000 1.215 37 W CA 1.675 59.108 57.345 0.147 0.000 1.236 37 W CB -2.687 26.840 29.460 0.112 0.000 1.130 37 W HN -0.137 nan 8.180 nan 0.000 0.541 38 T N 0.186 114.468 114.554 -0.454 0.000 2.802 38 T HA -0.342 4.017 4.350 0.015 0.000 0.269 38 T C 1.467 176.348 174.700 0.301 0.000 1.062 38 T CA 2.037 64.166 62.100 0.048 0.000 1.133 38 T CB -0.682 68.172 68.868 -0.024 0.000 0.852 38 T HN 0.476 nan 8.240 nan 0.000 0.485 39 Q N 0.709 120.624 119.800 0.191 0.000 2.084 39 Q HA -0.080 4.269 4.340 0.015 0.000 0.202 39 Q C 2.488 178.597 176.000 0.182 0.000 0.978 39 Q CA 1.248 57.199 55.803 0.248 0.000 0.844 39 Q CB -0.320 28.506 28.738 0.146 0.000 0.898 39 Q HN 0.517 nan 8.270 nan 0.000 0.426 40 R N 0.181 120.747 120.500 0.110 0.000 2.204 40 R HA -0.214 4.135 4.340 0.015 0.000 0.253 40 R C 1.402 177.578 176.300 -0.207 0.000 1.172 40 R CA 1.458 57.532 56.100 -0.043 0.000 0.994 40 R CB -0.211 30.037 30.300 -0.086 0.000 0.874 40 R HN 0.243 nan 8.270 nan 0.000 0.462 41 F N -1.095 118.689 119.950 -0.277 0.000 2.558 41 F HA 0.039 4.575 4.527 0.015 0.000 0.298 41 F C 0.485 175.788 175.800 -0.829 0.000 1.119 41 F CA 0.540 58.189 58.000 -0.585 0.000 1.451 41 F CB 0.340 38.801 39.000 -0.898 0.000 1.091 41 F HN -0.080 nan 8.300 nan 0.000 0.563 42 F N -0.939 118.959 119.950 -0.087 0.000 2.848 42 F HA 0.413 4.949 4.527 0.014 0.000 0.321 42 F C 1.086 176.759 175.800 -0.211 0.000 1.281 42 F CA -0.398 57.348 58.000 -0.423 0.000 1.209 42 F CB -0.085 38.556 39.000 -0.599 0.000 1.152 42 F HN -0.098 nan 8.300 nan 0.000 0.521 43 A N -0.139 122.682 122.820 0.000 0.000 1.997 43 A HA -0.037 4.292 4.320 0.015 0.000 0.212 43 A C 2.148 179.810 177.584 0.131 0.000 1.178 43 A CA 0.876 52.955 52.037 0.070 0.000 0.698 43 A CB -0.576 18.442 19.000 0.030 0.000 0.842 43 A HN 0.376 nan 8.150 nan 0.000 0.458 44 S N -0.494 115.285 115.700 0.132 0.000 2.672 44 S HA -0.052 4.427 4.470 0.015 0.000 0.250 44 S C 0.659 175.579 174.600 0.533 0.000 0.975 44 S CA 0.599 58.943 58.200 0.241 0.000 0.971 44 S CB -1.162 62.165 63.200 0.213 0.000 0.765 44 S HN 0.511 nan 8.310 nan 0.000 0.543 45 F N 1.346 121.358 119.950 0.105 0.000 2.647 45 F HA 0.374 4.910 4.527 0.015 0.000 0.300 45 F C 1.904 177.738 175.800 0.056 0.000 1.106 45 F CA -0.493 57.554 58.000 0.078 0.000 1.313 45 F CB 0.039 39.087 39.000 0.080 0.000 1.007 45 F HN 0.497 nan 8.300 nan 0.000 0.536 46 G N 2.031 110.963 108.800 0.221 0.000 2.596 46 G HA2 -0.408 3.561 3.960 0.015 0.000 0.295 46 G HA3 -0.408 3.561 3.960 0.015 0.000 0.295 46 G C -0.123 174.850 174.900 0.121 0.000 1.240 46 G CA 0.100 45.278 45.100 0.131 0.000 0.985 46 G HN 0.415 nan 8.290 nan 0.000 0.555 47 N N 1.330 120.083 118.700 0.088 0.000 2.411 47 N HA 0.422 5.171 4.740 0.015 0.000 0.259 47 N C 0.646 176.201 175.510 0.075 0.000 1.103 47 N CA -0.154 52.937 53.050 0.069 0.000 0.954 47 N CB 0.358 38.873 38.487 0.046 0.000 1.085 47 N HN 0.559 nan 8.380 nan 0.000 0.485 48 L N 2.618 123.887 121.223 0.077 0.000 3.066 48 L HA 0.155 4.504 4.340 0.015 0.000 0.265 48 L C 1.813 178.712 176.870 0.049 0.000 1.232 48 L CA -0.207 54.673 54.840 0.067 0.000 1.031 48 L CB -0.095 42.015 42.059 0.086 0.000 1.379 48 L HN 0.599 nan 8.230 nan 0.000 0.563 49 S N -0.063 115.663 115.700 0.043 0.000 2.440 49 S HA -0.109 4.370 4.470 0.015 0.000 0.240 49 S C 0.870 175.486 174.600 0.027 0.000 1.014 49 S CA 1.128 59.349 58.200 0.034 0.000 0.980 49 S CB -0.060 63.158 63.200 0.030 0.000 0.775 49 S HN 0.590 nan 8.310 nan 0.000 0.499 50 S N -1.481 114.232 115.700 0.021 0.000 2.636 50 S HA 0.558 5.037 4.470 0.015 0.000 0.268 50 S C -2.896 171.708 174.600 0.007 0.000 1.159 50 S CA -0.906 57.302 58.200 0.013 0.000 0.815 50 S CB 1.099 64.306 63.200 0.010 0.000 1.130 50 S HN 0.026 nan 8.310 nan 0.000 0.471 51 P HA 0.002 nan 4.420 nan 0.000 0.216 51 P C 1.378 178.672 177.300 -0.010 0.000 1.153 51 P CA 1.767 64.860 63.100 -0.011 0.000 0.848 51 P CB -0.562 31.127 31.700 -0.017 0.000 0.787 52 T N -0.175 114.375 114.554 -0.007 0.000 2.777 52 T HA -0.056 4.303 4.350 0.015 0.000 0.266 52 T C 2.023 176.721 174.700 -0.003 0.000 1.040 52 T CA 1.553 63.649 62.100 -0.007 0.000 1.141 52 T CB -0.923 67.942 68.868 -0.006 0.000 0.868 52 T HN 0.059 nan 8.240 nan 0.000 0.444 53 A N 1.363 124.185 122.820 0.003 0.000 1.902 53 A HA -0.037 4.292 4.320 0.015 0.000 0.217 53 A C 2.278 179.868 177.584 0.011 0.000 1.181 53 A CA 1.248 53.290 52.037 0.009 0.000 0.623 53 A CB -0.821 18.189 19.000 0.017 0.000 0.818 53 A HN 0.540 nan 8.150 nan 0.000 0.443 54 I N -0.625 119.950 120.570 0.009 0.000 2.179 54 I HA -0.253 3.926 4.170 0.015 0.000 0.242 54 I C 2.460 178.574 176.117 -0.005 0.000 1.088 54 I CA 1.052 62.356 61.300 0.007 0.000 1.357 54 I CB -0.394 37.603 38.000 -0.005 0.000 1.051 54 I HN 0.295 nan 8.210 nan 0.000 0.409 55 L N 0.597 121.813 121.223 -0.013 0.000 2.043 55 L HA -0.206 4.143 4.340 0.015 0.000 0.212 55 L C 2.433 179.292 176.870 -0.019 0.000 1.075 55 L CA 1.899 56.727 54.840 -0.020 0.000 0.752 55 L CB -0.724 41.322 42.059 -0.023 0.000 0.891 55 L HN 0.368 nan 8.230 nan 0.000 0.432 56 G N -1.518 107.275 108.800 -0.013 0.000 2.603 56 G HA2 -0.181 3.788 3.960 0.015 0.000 0.214 56 G HA3 -0.181 3.788 3.960 0.015 0.000 0.214 56 G C 0.573 175.465 174.900 -0.012 0.000 1.140 56 G CA -0.269 44.824 45.100 -0.013 0.000 0.800 56 G HN 0.352 nan 8.290 nan 0.000 0.533 57 N N 1.599 120.297 118.700 -0.004 0.000 2.332 57 N HA 0.061 4.810 4.740 0.015 0.000 0.274 57 N C -1.172 174.318 175.510 -0.034 0.000 1.351 57 N CA -0.764 52.283 53.050 -0.005 0.000 0.875 57 N CB 1.267 39.769 38.487 0.026 0.000 1.140 57 N HN -0.028 nan 8.380 nan 0.000 0.489 58 P HA -0.171 nan 4.420 nan 0.000 0.222 58 P C 0.946 178.179 177.300 -0.111 0.000 1.147 58 P CA 1.332 64.394 63.100 -0.064 0.000 0.790 58 P CB 0.178 31.843 31.700 -0.058 0.000 0.780 59 M N -1.608 117.890 119.600 -0.170 0.000 2.288 59 M HA -0.057 4.432 4.480 0.015 0.000 0.266 59 M C 1.960 178.029 176.300 -0.386 0.000 1.072 59 M CA 1.077 56.149 55.300 -0.380 0.000 1.132 59 M CB -0.609 31.635 32.600 -0.594 0.000 1.386 59 M HN -0.195 nan 8.290 nan 0.000 0.432 60 V N 0.919 120.761 119.914 -0.120 0.000 2.237 60 V HA -0.283 3.846 4.120 0.015 0.000 0.245 60 V C 2.403 178.525 176.094 0.045 0.000 1.046 60 V CA 1.876 64.216 62.300 0.066 0.000 1.007 60 V CB -0.638 31.214 31.823 0.049 0.000 0.638 60 V HN 0.450 nan 8.190 nan 0.000 0.445 61 R N 0.143 120.638 120.500 -0.008 0.000 2.080 61 R HA -0.176 4.173 4.340 0.015 0.000 0.236 61 R C 2.467 178.762 176.300 -0.008 0.000 1.137 61 R CA 1.518 57.610 56.100 -0.014 0.000 0.943 61 R CB -0.947 29.335 30.300 -0.030 0.000 0.846 61 R HN 0.519 nan 8.270 nan 0.000 0.431 62 A N 1.153 123.952 122.820 -0.035 0.000 1.923 62 A HA -0.332 3.997 4.320 0.015 0.000 0.222 62 A C 2.061 179.668 177.584 0.039 0.000 1.258 62 A CA 2.420 54.438 52.037 -0.032 0.000 0.670 62 A CB -0.928 18.011 19.000 -0.101 0.000 0.834 62 A HN 0.486 nan 8.150 nan 0.000 0.470 63 H N -1.163 117.885 119.070 -0.036 0.000 2.384 63 H HA 0.156 4.721 4.556 0.015 0.000 0.300 63 H C 2.235 177.616 175.328 0.087 0.000 1.057 63 H CA 1.447 57.539 56.048 0.075 0.000 1.370 63 H CB -0.809 29.093 29.762 0.232 0.000 1.417 63 H HN 0.363 nan 8.280 nan 0.000 0.527 64 G N 1.154 109.985 108.800 0.051 0.000 2.679 64 G HA2 -0.454 3.515 3.960 0.015 0.000 0.222 64 G HA3 -0.454 3.515 3.960 0.015 0.000 0.222 64 G C 1.725 176.602 174.900 -0.038 0.000 1.164 64 G CA 1.433 46.527 45.100 -0.011 0.000 0.769 64 G HN 0.484 nan 8.290 nan 0.000 0.610 65 K N 0.594 120.977 120.400 -0.028 0.000 2.167 65 K HA 0.020 4.349 4.320 0.015 0.000 0.203 65 K C 2.476 179.075 176.600 -0.001 0.000 1.052 65 K CA 0.944 57.227 56.287 -0.007 0.000 0.956 65 K CB -0.179 32.315 32.500 -0.010 0.000 0.735 65 K HN 0.289 nan 8.250 nan 0.000 0.451 66 K N 0.509 120.878 120.400 -0.051 0.000 2.032 66 K HA -0.123 4.206 4.320 0.015 0.000 0.209 66 K C 2.088 178.663 176.600 -0.042 0.000 1.048 66 K CA 1.562 57.816 56.287 -0.054 0.000 0.927 66 K CB -0.169 32.280 32.500 -0.084 0.000 0.712 66 K HN -0.041 nan 8.250 nan 0.000 0.441 67 V N 2.006 121.850 119.914 -0.116 0.000 2.233 67 V HA -0.263 3.866 4.120 0.015 0.000 0.247 67 V C 2.273 178.485 176.094 0.198 0.000 1.050 67 V CA 1.658 63.961 62.300 0.005 0.000 1.010 67 V CB -0.352 31.471 31.823 -0.001 0.000 0.637 67 V HN 0.355 nan 8.190 nan 0.000 0.444 68 L N -0.570 120.795 121.223 0.238 0.000 2.131 68 L HA -0.178 4.171 4.340 0.015 0.000 0.210 68 L C 2.557 179.696 176.870 0.448 0.000 1.092 68 L CA 1.866 56.938 54.840 0.387 0.000 0.759 68 L CB -0.493 41.701 42.059 0.226 0.000 0.903 68 L HN 0.446 nan 8.230 nan 0.000 0.435 69 T N -1.415 113.306 114.554 0.277 0.000 2.746 69 T HA -0.203 4.156 4.350 0.015 0.000 0.267 69 T C 2.054 176.879 174.700 0.208 0.000 1.039 69 T CA 1.802 64.052 62.100 0.251 0.000 1.142 69 T CB -0.042 68.900 68.868 0.124 0.000 0.866 69 T HN 0.332 nan 8.240 nan 0.000 0.444 70 S N -0.068 115.713 115.700 0.134 0.000 2.399 70 S HA -0.056 4.423 4.470 0.015 0.000 0.231 70 S C 1.733 176.402 174.600 0.116 0.000 1.022 70 S CA 0.840 59.069 58.200 0.049 0.000 0.983 70 S CB -0.560 62.647 63.200 0.012 0.000 0.803 70 S HN 0.440 nan 8.310 nan 0.000 0.480 71 F N 2.023 122.063 119.950 0.151 0.000 2.126 71 F HA 0.049 4.585 4.527 0.016 0.000 0.299 71 F C 2.603 178.229 175.800 -0.290 0.000 1.096 71 F CA 1.129 59.139 58.000 0.017 0.000 1.255 71 F CB -1.085 37.938 39.000 0.038 0.000 0.997 71 F HN 0.346 nan 8.300 nan 0.000 0.479 72 G N -0.323 108.360 108.800 -0.194 0.000 2.505 72 G HA2 -0.327 3.642 3.960 0.015 0.000 0.220 72 G HA3 -0.327 3.642 3.960 0.015 0.000 0.220 72 G C 1.353 176.145 174.900 -0.181 0.000 1.145 72 G CA 1.482 46.359 45.100 -0.371 0.000 0.761 72 G HN 0.246 nan 8.290 nan 0.000 0.571 73 D N 0.960 121.333 120.400 -0.045 0.000 2.088 73 D HA -0.057 4.593 4.640 0.015 0.000 0.191 73 D C 2.860 179.132 176.300 -0.047 0.000 0.992 73 D CA 1.556 55.516 54.000 -0.067 0.000 0.831 73 D CB -0.906 39.798 40.800 -0.160 0.000 0.973 73 D HN 0.276 nan 8.370 nan 0.000 0.447 74 A N 0.598 123.480 122.820 0.103 0.000 1.916 74 A HA -0.324 4.005 4.320 0.015 0.000 0.224 74 A C 2.547 180.006 177.584 -0.208 0.000 1.366 74 A CA 3.005 55.064 52.037 0.036 0.000 0.692 74 A CB -1.254 17.742 19.000 -0.008 0.000 0.841 74 A HN 0.178 nan 8.150 nan 0.000 0.480 75 V N -0.261 119.433 119.914 -0.367 0.000 2.233 75 V HA -0.335 3.794 4.120 0.015 0.000 0.247 75 V C 2.369 178.273 176.094 -0.317 0.000 1.050 75 V CA 2.599 64.604 62.300 -0.491 0.000 1.010 75 V CB -0.906 30.421 31.823 -0.827 0.000 0.637 75 V HN 0.617 nan 8.190 nan 0.000 0.444 76 K N 0.850 121.118 120.400 -0.220 0.000 2.242 76 K HA -0.159 4.170 4.320 0.015 0.000 0.206 76 K C 0.540 177.061 176.600 -0.130 0.000 1.045 76 K CA 1.572 57.788 56.287 -0.119 0.000 0.930 76 K CB -0.228 32.240 32.500 -0.053 0.000 0.726 76 K HN 0.586 nan 8.250 nan 0.000 0.462 77 N N 0.484 119.094 118.700 -0.151 0.000 2.679 77 N HA 0.053 4.802 4.740 0.015 0.000 0.302 77 N C 0.044 175.461 175.510 -0.155 0.000 1.941 77 N CA -0.152 52.829 53.050 -0.116 0.000 0.875 77 N CB 1.001 39.456 38.487 -0.053 0.000 1.278 77 N HN -0.083 nan 8.380 nan 0.000 0.490 78 L N 1.113 122.159 121.223 -0.295 0.000 1.989 78 L HA -0.138 4.212 4.340 0.015 0.000 0.211 78 L C 1.693 178.475 176.870 -0.146 0.000 1.071 78 L CA 1.749 56.310 54.840 -0.466 0.000 0.749 78 L CB -0.815 40.632 42.059 -1.020 0.000 0.890 78 L HN 0.277 nan 8.230 nan 0.000 0.431 79 D N -0.670 119.694 120.400 -0.060 0.000 2.403 79 D HA -0.143 4.506 4.640 0.015 0.000 0.227 79 D C 0.653 177.010 176.300 0.096 0.000 0.995 79 D CA 0.667 54.733 54.000 0.109 0.000 0.928 79 D CB -0.024 40.826 40.800 0.082 0.000 0.887 79 D HN 0.278 nan 8.370 nan 0.000 0.529 80 N N -0.363 118.370 118.700 0.055 0.000 2.547 80 N HA 0.133 4.882 4.740 0.015 0.000 0.285 80 N C 0.950 176.506 175.510 0.076 0.000 1.600 80 N CA -0.106 52.978 53.050 0.057 0.000 0.872 80 N CB 0.282 38.788 38.487 0.032 0.000 1.412 80 N HN -0.091 nan 8.380 nan 0.000 0.489 81 I N 0.468 121.099 120.570 0.101 0.000 2.076 81 I HA -0.294 3.885 4.170 0.015 0.000 0.237 81 I C 2.464 178.680 176.117 0.165 0.000 1.059 81 I CA 1.147 62.536 61.300 0.149 0.000 1.317 81 I CB -0.234 37.795 38.000 0.049 0.000 1.037 81 I HN 0.287 nan 8.210 nan 0.000 0.398 82 K N 1.574 122.036 120.400 0.104 0.000 2.066 82 K HA -0.339 3.990 4.320 0.015 0.000 0.221 82 K C 1.724 178.383 176.600 0.098 0.000 1.056 82 K CA 2.851 59.191 56.287 0.089 0.000 0.950 82 K CB -0.650 31.893 32.500 0.071 0.000 0.726 82 K HN 0.541 nan 8.250 nan 0.000 0.456 83 N N -0.746 118.001 118.700 0.079 0.000 2.244 83 N HA -0.084 4.665 4.740 0.015 0.000 0.183 83 N C 1.330 176.869 175.510 0.049 0.000 1.016 83 N CA 1.417 54.499 53.050 0.054 0.000 0.866 83 N CB -0.099 38.406 38.487 0.030 0.000 0.980 83 N HN 0.284 nan 8.380 nan 0.000 0.430 84 T N -0.169 114.434 114.554 0.082 0.000 3.072 84 T HA 0.015 4.374 4.350 0.015 0.000 0.266 84 T C 0.567 175.193 174.700 -0.124 0.000 1.127 84 T CA 0.826 62.910 62.100 -0.027 0.000 1.107 84 T CB -0.093 68.758 68.868 -0.027 0.000 0.910 84 T HN 0.210 nan 8.240 nan 0.000 0.513 85 F N 0.571 120.485 119.950 -0.060 0.000 2.791 85 F HA 0.243 4.780 4.527 0.017 0.000 0.316 85 F C 1.980 177.747 175.800 -0.054 0.000 1.134 85 F CA -0.545 57.410 58.000 -0.074 0.000 1.222 85 F CB 0.272 39.203 39.000 -0.114 0.000 1.034 85 F HN 0.066 nan 8.300 nan 0.000 0.516 86 S N -0.255 115.494 115.700 0.082 0.000 2.370 86 S HA -0.264 4.215 4.470 0.015 0.000 0.226 86 S C 1.722 176.330 174.600 0.013 0.000 1.033 86 S CA 1.688 59.910 58.200 0.036 0.000 1.011 86 S CB -0.180 63.028 63.200 0.013 0.000 0.852 86 S HN 0.565 nan 8.310 nan 0.000 0.457 87 Q N -0.291 119.502 119.800 -0.013 0.000 2.204 87 Q HA 0.276 4.625 4.340 0.015 0.000 0.198 87 Q C 2.092 178.087 176.000 -0.009 0.000 0.946 87 Q CA 0.624 56.412 55.803 -0.025 0.000 0.859 87 Q CB -0.221 28.489 28.738 -0.047 0.000 0.946 87 Q HN 0.390 nan 8.270 nan 0.000 0.474 88 L N 0.391 121.621 121.223 0.011 0.000 2.265 88 L HA -0.151 4.198 4.340 0.015 0.000 0.215 88 L C 2.259 179.242 176.870 0.189 0.000 1.117 88 L CA 1.417 56.322 54.840 0.109 0.000 0.782 88 L CB -0.555 41.584 42.059 0.132 0.000 0.914 88 L HN 0.118 nan 8.230 nan 0.000 0.441 89 S N -0.925 114.839 115.700 0.107 0.000 2.355 89 S HA -0.179 4.300 4.470 0.015 0.000 0.222 89 S C 1.906 176.521 174.600 0.025 0.000 1.031 89 S CA 1.368 59.610 58.200 0.070 0.000 0.993 89 S CB 0.011 63.229 63.200 0.030 0.000 0.859 89 S HN 0.512 nan 8.310 nan 0.000 0.453 90 E N 0.579 120.772 120.200 -0.011 0.000 2.106 90 E HA -0.066 4.293 4.350 0.015 0.000 0.192 90 E C 1.964 178.533 176.600 -0.052 0.000 0.984 90 E CA 1.018 57.390 56.400 -0.046 0.000 0.806 90 E CB -0.244 29.429 29.700 -0.045 0.000 0.750 90 E HN 0.422 nan 8.360 nan 0.000 0.458 91 L N 0.366 121.557 121.223 -0.054 0.000 2.046 91 L HA -0.178 4.171 4.340 0.015 0.000 0.208 91 L C 1.927 178.712 176.870 -0.141 0.000 1.077 91 L CA 1.911 56.673 54.840 -0.131 0.000 0.747 91 L CB -0.313 41.625 42.059 -0.201 0.000 0.896 91 L HN 0.230 nan 8.230 nan 0.000 0.432 92 H N -2.150 116.932 119.070 0.020 0.000 2.502 92 H HA -0.009 4.557 4.556 0.016 0.000 0.283 92 H C 2.056 177.464 175.328 0.134 0.000 1.015 92 H CA 1.347 57.450 56.048 0.092 0.000 1.298 92 H CB 0.120 29.943 29.762 0.102 0.000 1.411 92 H HN 0.453 nan 8.280 nan 0.000 0.556 93 C N 0.014 119.393 119.300 0.132 0.000 2.426 93 C HA 0.008 4.477 4.460 0.015 0.000 0.318 93 C C 2.259 177.222 174.990 -0.045 0.000 1.451 93 C CA 0.141 59.207 59.018 0.082 0.000 2.090 93 C CB 0.028 27.640 27.740 -0.213 0.000 2.151 93 C HN 0.530 nan 8.230 nan 0.000 0.608 94 D N 1.030 121.349 120.400 -0.135 0.000 2.091 94 D HA -0.094 4.556 4.640 0.015 0.000 0.199 94 D C 2.036 178.065 176.300 -0.452 0.000 0.980 94 D CA 1.034 54.914 54.000 -0.199 0.000 0.831 94 D CB -0.437 40.311 40.800 -0.086 0.000 0.987 94 D HN 0.454 nan 8.370 nan 0.000 0.460 95 K N 0.334 120.565 120.400 -0.281 0.000 1.967 95 K HA -0.020 4.309 4.320 0.015 0.000 0.212 95 K C 2.378 178.816 176.600 -0.269 0.000 1.044 95 K CA 0.706 56.853 56.287 -0.234 0.000 0.942 95 K CB -0.374 32.051 32.500 -0.125 0.000 0.726 95 K HN 0.069 nan 8.250 nan 0.000 0.440 96 L N -0.579 120.558 121.223 -0.143 0.000 2.313 96 L HA -0.012 4.337 4.340 0.015 0.000 0.214 96 L C -0.041 176.959 176.870 0.217 0.000 1.119 96 L CA 0.670 55.546 54.840 0.059 0.000 0.809 96 L CB -0.609 41.559 42.059 0.182 0.000 0.933 96 L HN 0.374 nan 8.230 nan 0.000 0.449 97 H N -1.955 117.264 119.070 0.249 0.000 2.827 97 H HA -0.101 4.464 4.556 0.015 0.000 0.330 97 H C -0.691 174.862 175.328 0.374 0.000 1.236 97 H CA -0.318 55.884 56.048 0.257 0.000 1.165 97 H CB -1.629 28.228 29.762 0.160 0.000 1.532 97 H HN 0.008 nan 8.280 nan 0.000 0.434 98 V N 1.509 121.680 119.914 0.427 0.000 2.368 98 V HA 0.014 4.143 4.120 0.015 0.000 0.266 98 V C 0.918 177.024 176.094 0.019 0.000 1.045 98 V CA -0.407 62.042 62.300 0.248 0.000 0.899 98 V CB 1.320 33.152 31.823 0.016 0.000 1.006 98 V HN 0.491 nan 8.190 nan 0.000 0.470 99 D N 7.138 127.542 120.400 0.007 0.000 2.586 99 D HA -0.020 4.629 4.640 0.015 0.000 0.234 99 D C -1.523 174.457 176.300 -0.533 0.000 1.132 99 D CA -0.810 53.076 54.000 -0.189 0.000 0.860 99 D CB 1.810 42.541 40.800 -0.115 0.000 1.159 99 D HN 0.264 nan 8.370 nan 0.000 0.490 100 P HA -0.151 nan 4.420 nan 0.000 0.216 100 P C 1.113 178.093 177.300 -0.533 0.000 1.153 100 P CA 0.689 63.233 63.100 -0.926 0.000 0.858 100 P CB 0.219 31.718 31.700 -0.336 0.000 0.789 101 E N -0.555 119.471 120.200 -0.289 0.000 2.333 101 E HA -0.191 4.168 4.350 0.015 0.000 0.200 101 E C 1.144 177.690 176.600 -0.090 0.000 1.010 101 E CA 0.856 57.175 56.400 -0.135 0.000 0.841 101 E CB -0.477 29.163 29.700 -0.100 0.000 0.757 101 E HN 0.403 nan 8.360 nan 0.000 0.508 102 N N -0.429 118.166 118.700 -0.176 0.000 2.412 102 N HA -0.050 4.699 4.740 0.015 0.000 0.184 102 N C 1.267 176.892 175.510 0.192 0.000 1.101 102 N CA 0.194 53.256 53.050 0.020 0.000 0.881 102 N CB -0.036 38.501 38.487 0.082 0.000 0.969 102 N HN 0.123 nan 8.380 nan 0.000 0.459 103 F N 1.990 121.965 119.950 0.042 0.000 2.234 103 F HA 0.010 4.545 4.527 0.014 0.000 0.299 103 F C 2.566 178.410 175.800 0.074 0.000 1.087 103 F CA 0.433 58.457 58.000 0.041 0.000 1.340 103 F CB -0.712 38.305 39.000 0.028 0.000 1.031 103 F HN 0.084 nan 8.300 nan 0.000 0.500 104 R N 0.812 121.466 120.500 0.256 0.000 2.093 104 R HA -0.059 4.290 4.340 0.015 0.000 0.224 104 R C 1.950 178.348 176.300 0.164 0.000 1.101 104 R CA 0.945 57.155 56.100 0.184 0.000 0.979 104 R CB -0.509 29.873 30.300 0.136 0.000 0.877 104 R HN 0.281 nan 8.270 nan 0.000 0.441 105 L N 0.893 122.204 121.223 0.147 0.000 2.046 105 L HA -0.172 4.177 4.340 0.015 0.000 0.208 105 L C 2.519 179.530 176.870 0.236 0.000 1.077 105 L CA 0.702 55.639 54.840 0.162 0.000 0.747 105 L CB -0.530 41.541 42.059 0.021 0.000 0.896 105 L HN 0.242 nan 8.230 nan 0.000 0.432 106 L N 0.432 121.791 121.223 0.227 0.000 2.017 106 L HA -0.086 4.263 4.340 0.015 0.000 0.208 106 L C 2.400 179.368 176.870 0.162 0.000 1.073 106 L CA 2.182 57.146 54.840 0.207 0.000 0.745 106 L CB -1.252 40.944 42.059 0.228 0.000 0.894 106 L HN 0.154 nan 8.230 nan 0.000 0.432 107 G N -1.278 107.631 108.800 0.181 0.000 2.469 107 G HA2 -0.320 3.649 3.960 0.015 0.000 0.220 107 G HA3 -0.320 3.649 3.960 0.015 0.000 0.220 107 G C 1.272 176.226 174.900 0.090 0.000 1.136 107 G CA 1.024 46.203 45.100 0.131 0.000 0.759 107 G HN 0.432 nan 8.290 nan 0.000 0.562 108 D N -0.087 120.389 120.400 0.126 0.000 2.194 108 D HA 0.051 4.700 4.640 0.015 0.000 0.204 108 D C 2.507 178.855 176.300 0.080 0.000 0.964 108 D CA 0.168 54.236 54.000 0.113 0.000 0.846 108 D CB 0.010 40.900 40.800 0.149 0.000 0.962 108 D HN 0.344 nan 8.370 nan 0.000 0.490 109 I N 0.162 120.782 120.570 0.083 0.000 2.480 109 I HA -0.122 4.057 4.170 0.015 0.000 0.251 109 I C 2.333 178.426 176.117 -0.040 0.000 1.124 109 I CA 0.243 61.560 61.300 0.028 0.000 1.444 109 I CB 0.021 38.042 38.000 0.035 0.000 1.098 109 I HN 0.058 nan 8.210 nan 0.000 0.428 110 L N 0.911 122.099 121.223 -0.058 0.000 2.089 110 L HA -0.275 4.074 4.340 0.015 0.000 0.213 110 L C 2.503 179.255 176.870 -0.196 0.000 1.079 110 L CA 1.689 56.433 54.840 -0.160 0.000 0.758 110 L CB -0.192 41.703 42.059 -0.273 0.000 0.891 110 L HN 0.256 nan 8.230 nan 0.000 0.433 111 I N -0.453 120.051 120.570 -0.109 0.000 2.439 111 I HA -0.267 3.912 4.170 0.015 0.000 0.251 111 I C 2.344 178.363 176.117 -0.165 0.000 1.139 111 I CA 1.311 62.552 61.300 -0.098 0.000 1.438 111 I CB -0.265 37.776 38.000 0.068 0.000 1.085 111 I HN 0.288 nan 8.210 nan 0.000 0.427 112 I N -0.184 120.321 120.570 -0.108 0.000 2.928 112 I HA -0.149 4.030 4.170 0.015 0.000 0.266 112 I C 2.339 178.350 176.117 -0.178 0.000 1.234 112 I CA 0.407 61.642 61.300 -0.110 0.000 1.483 112 I CB 0.147 38.112 38.000 -0.057 0.000 1.097 112 I HN -0.042 nan 8.210 nan 0.000 0.455 113 V N 0.383 120.174 119.914 -0.206 0.000 2.446 113 V HA -0.190 3.939 4.120 0.015 0.000 0.244 113 V C 2.255 178.175 176.094 -0.290 0.000 1.039 113 V CA 1.036 63.213 62.300 -0.205 0.000 1.045 113 V CB -0.152 31.571 31.823 -0.166 0.000 0.681 113 V HN 0.245 nan 8.190 nan 0.000 0.459 114 L N 0.635 121.561 121.223 -0.495 0.000 2.081 114 L HA -0.178 4.171 4.340 0.015 0.000 0.212 114 L C 2.571 178.913 176.870 -0.879 0.000 1.080 114 L CA 2.495 56.833 54.840 -0.836 0.000 0.754 114 L CB -1.679 39.590 42.059 -1.315 0.000 0.893 114 L HN 0.357 nan 8.230 nan 0.000 0.433 115 A N -1.303 121.040 122.820 -0.794 0.000 2.016 115 A HA 0.115 4.444 4.320 0.015 0.000 0.217 115 A C 2.388 179.831 177.584 -0.235 0.000 1.162 115 A CA 1.205 52.856 52.037 -0.643 0.000 0.662 115 A CB -0.468 18.376 19.000 -0.261 0.000 0.812 115 A HN 0.356 nan 8.150 nan 0.000 0.450 116 A N -1.029 121.689 122.820 -0.170 0.000 2.021 116 A HA 0.041 4.370 4.320 0.015 0.000 0.216 116 A C 1.726 179.325 177.584 0.025 0.000 1.163 116 A CA 1.450 53.455 52.037 -0.054 0.000 0.676 116 A CB -0.553 18.416 19.000 -0.051 0.000 0.818 116 A HN 0.752 nan 8.150 nan 0.000 0.453 117 H N -3.023 116.016 119.070 -0.053 0.000 2.517 117 H HA 0.392 4.957 4.556 0.015 0.000 0.282 117 H C 0.295 175.779 175.328 0.261 0.000 1.023 117 H CA 0.002 56.085 56.048 0.058 0.000 1.169 117 H CB -0.271 29.520 29.762 0.047 0.000 1.454 117 H HN 0.386 nan 8.280 nan 0.000 0.556 118 F N -0.443 119.303 119.950 -0.340 0.000 2.856 118 F HA 0.095 4.631 4.527 0.015 0.000 0.338 118 F C 1.641 177.355 175.800 -0.143 0.000 1.100 118 F CA 0.040 57.840 58.000 -0.334 0.000 1.150 118 F CB 0.439 39.254 39.000 -0.309 0.000 1.101 118 F HN 0.235 nan 8.300 nan 0.000 0.548 119 S N 1.486 117.209 115.700 0.039 0.000 4.255 119 S HA -0.435 4.044 4.470 0.015 0.000 0.537 119 S C 1.605 176.281 174.600 0.126 0.000 0.923 119 S CA 1.560 59.800 58.200 0.066 0.000 3.384 119 S CB -0.854 62.361 63.200 0.024 0.000 2.351 119 S HN 0.445 nan 8.310 nan 0.000 0.350 120 K N 1.418 121.867 120.400 0.081 0.000 2.304 120 K HA -0.200 4.129 4.320 0.015 0.000 0.204 120 K C 1.497 178.162 176.600 0.108 0.000 1.044 120 K CA 1.662 58.000 56.287 0.085 0.000 0.932 120 K CB -0.760 31.766 32.500 0.042 0.000 0.735 120 K HN 0.505 nan 8.250 nan 0.000 0.468 121 D N 0.158 120.626 120.400 0.115 0.000 2.378 121 D HA -0.100 4.549 4.640 0.015 0.000 0.222 121 D C -0.012 176.464 176.300 0.293 0.000 0.980 121 D CA 0.626 54.713 54.000 0.145 0.000 0.907 121 D CB -0.099 40.732 40.800 0.051 0.000 0.899 121 D HN 0.078 nan 8.370 nan 0.000 0.527 122 F N 2.577 122.598 119.950 0.118 0.000 2.467 122 F HA 0.134 4.668 4.527 0.013 0.000 0.349 122 F C 0.487 176.325 175.800 0.062 0.000 1.182 122 F CA -0.907 57.145 58.000 0.088 0.000 1.279 122 F CB -0.427 38.589 39.000 0.027 0.000 1.626 122 F HN -0.309 nan 8.300 nan 0.000 0.596 123 T N 2.411 116.935 114.554 -0.050 0.000 2.748 123 T HA 0.151 4.510 4.350 0.015 0.000 0.304 123 T C -1.610 172.971 174.700 -0.198 0.000 1.041 123 T CA -1.328 60.733 62.100 -0.065 0.000 1.033 123 T CB 0.548 69.407 68.868 -0.016 0.000 0.995 123 T HN 0.166 nan 8.240 nan 0.000 0.536 124 P HA -0.103 nan 4.420 nan 0.000 0.217 124 P C 1.129 178.358 177.300 -0.118 0.000 1.148 124 P CA 1.090 64.124 63.100 -0.110 0.000 0.828 124 P CB 0.025 31.698 31.700 -0.044 0.000 0.783 125 E N -2.102 118.047 120.200 -0.086 0.000 2.358 125 E HA -0.069 4.290 4.350 0.015 0.000 0.195 125 E C 1.909 178.480 176.600 -0.048 0.000 1.010 125 E CA 0.507 56.880 56.400 -0.045 0.000 0.856 125 E CB -0.980 28.711 29.700 -0.015 0.000 0.795 125 E HN 0.239 nan 8.360 nan 0.000 0.504 126 C N 0.029 119.256 119.300 -0.122 0.000 2.527 126 C HA 0.086 4.555 4.460 0.015 0.000 0.280 126 C C 2.530 177.413 174.990 -0.179 0.000 1.353 126 C CA 0.544 59.509 59.018 -0.087 0.000 1.749 126 C CB -0.513 27.131 27.740 -0.160 0.000 2.088 126 C HN 0.497 nan 8.230 nan 0.000 0.508 127 Q N 0.491 120.017 119.800 -0.457 0.000 2.245 127 Q HA 0.021 4.370 4.340 0.015 0.000 0.201 127 Q C 2.021 177.999 176.000 -0.036 0.000 0.955 127 Q CA 1.599 57.128 55.803 -0.456 0.000 0.870 127 Q CB -0.133 28.323 28.738 -0.471 0.000 0.945 127 Q HN 0.679 nan 8.270 nan 0.000 0.461 128 A N 1.163 123.965 122.820 -0.029 0.000 1.855 128 A HA 0.106 4.435 4.320 0.015 0.000 0.213 128 A C 2.420 180.041 177.584 0.063 0.000 1.195 128 A CA 1.223 53.273 52.037 0.022 0.000 0.610 128 A CB -1.133 17.867 19.000 -0.001 0.000 0.837 128 A HN 0.542 nan 8.150 nan 0.000 0.444 129 A N -0.847 122.007 122.820 0.057 0.000 1.906 129 A HA -0.317 4.012 4.320 0.015 0.000 0.222 129 A C 1.962 179.554 177.584 0.013 0.000 1.282 129 A CA 2.117 54.180 52.037 0.043 0.000 0.675 129 A CB -1.313 17.689 19.000 0.003 0.000 0.838 129 A HN 0.776 nan 8.150 nan 0.000 0.469 130 W N -1.300 120.026 121.300 0.043 0.000 2.467 130 W HA 0.062 4.729 4.660 0.012 0.000 0.275 130 W C 2.508 179.062 176.519 0.058 0.000 1.239 130 W CA 1.121 58.502 57.345 0.060 0.000 1.266 130 W CB -0.196 29.319 29.460 0.091 0.000 1.112 130 W HN 0.499 nan 8.180 nan 0.000 0.576 131 Q N 1.224 121.161 119.800 0.229 0.000 2.167 131 Q HA -0.169 4.180 4.340 0.015 0.000 0.202 131 Q C 2.075 178.136 176.000 0.102 0.000 0.970 131 Q CA 1.656 57.552 55.803 0.155 0.000 0.855 131 Q CB -0.237 28.564 28.738 0.106 0.000 0.911 131 Q HN 0.258 nan 8.270 nan 0.000 0.438 132 K N -0.614 119.838 120.400 0.087 0.000 2.243 132 K HA -0.023 4.306 4.320 0.015 0.000 0.201 132 K C 1.847 178.506 176.600 0.099 0.000 1.051 132 K CA 0.418 56.718 56.287 0.022 0.000 0.970 132 K CB -0.080 32.386 32.500 -0.057 0.000 0.755 132 K HN 0.333 nan 8.250 nan 0.000 0.465 133 L N 1.078 122.402 121.223 0.168 0.000 1.973 133 L HA -0.128 4.221 4.340 0.015 0.000 0.208 133 L C 2.038 178.985 176.870 0.128 0.000 1.073 133 L CA 1.373 56.303 54.840 0.151 0.000 0.746 133 L CB -0.575 41.349 42.059 -0.225 0.000 0.891 133 L HN 0.022 nan 8.230 nan 0.000 0.433 134 V N 0.346 120.361 119.914 0.170 0.000 2.794 134 V HA -0.272 3.857 4.120 0.015 0.000 0.260 134 V C 2.672 178.820 176.094 0.089 0.000 1.103 134 V CA 1.546 63.971 62.300 0.208 0.000 1.125 134 V CB -0.666 31.250 31.823 0.154 0.000 0.702 134 V HN 0.434 nan 8.190 nan 0.000 0.494 135 R N -0.836 119.658 120.500 -0.010 0.000 2.087 135 R HA 0.126 4.475 4.340 0.015 0.000 0.213 135 R C 2.076 178.160 176.300 -0.359 0.000 1.137 135 R CA 1.045 57.047 56.100 -0.163 0.000 1.022 135 R CB -1.059 29.151 30.300 -0.151 0.000 0.920 135 R HN 0.275 nan 8.270 nan 0.000 0.451 136 V N 0.762 120.532 119.914 -0.240 0.000 2.418 136 V HA -0.295 3.834 4.120 0.015 0.000 0.258 136 V C 2.194 178.184 176.094 -0.174 0.000 1.088 136 V CA 2.066 64.267 62.300 -0.165 0.000 1.091 136 V CB -0.506 31.324 31.823 0.012 0.000 0.669 136 V HN 0.080 nan 8.190 nan 0.000 0.461 137 V N -0.572 119.233 119.914 -0.182 0.000 2.535 137 V HA -0.033 4.096 4.120 0.015 0.000 0.246 137 V C 2.390 178.283 176.094 -0.334 0.000 1.045 137 V CA 1.603 63.681 62.300 -0.370 0.000 1.058 137 V CB -0.561 31.042 31.823 -0.366 0.000 0.689 137 V HN 0.562 nan 8.190 nan 0.000 0.461 138 A N -1.384 121.344 122.820 -0.153 0.000 2.208 138 A HA -0.070 4.259 4.320 0.015 0.000 0.209 138 A C 1.733 179.439 177.584 0.203 0.000 1.161 138 A CA 0.532 52.575 52.037 0.011 0.000 0.782 138 A CB -0.549 18.568 19.000 0.196 0.000 0.816 138 A HN 0.649 nan 8.150 nan 0.000 0.477 139 H N -0.767 118.321 119.070 0.029 0.000 2.551 139 H HA 0.298 4.863 4.556 0.014 0.000 0.266 139 H C 1.907 177.250 175.328 0.026 0.000 0.977 139 H CA 0.489 56.570 56.048 0.055 0.000 1.163 139 H CB -0.166 29.622 29.762 0.042 0.000 1.381 139 H HN 0.504 nan 8.280 nan 0.000 0.581 140 A N 0.171 123.013 122.820 0.036 0.000 2.220 140 A HA 0.183 4.512 4.320 0.015 0.000 0.211 140 A C 2.048 179.626 177.584 -0.010 0.000 1.176 140 A CA 0.039 52.071 52.037 -0.008 0.000 0.834 140 A CB -0.058 18.881 19.000 -0.101 0.000 0.868 140 A HN 0.249 nan 8.150 nan 0.000 0.488 141 L N -1.338 119.856 121.223 -0.049 0.000 2.221 141 L HA 0.160 4.510 4.340 0.015 0.000 0.202 141 L C 2.298 179.271 176.870 0.172 0.000 1.074 141 L CA 0.816 55.621 54.840 -0.057 0.000 0.795 141 L CB -0.297 41.474 42.059 -0.480 0.000 0.960 141 L HN 0.262 nan 8.230 nan 0.000 0.458 142 A N -0.118 122.930 122.820 0.379 0.000 2.223 142 A HA 0.011 4.340 4.320 0.015 0.000 0.222 142 A C 2.004 179.745 177.584 0.261 0.000 1.317 142 A CA 0.236 52.561 52.037 0.480 0.000 0.985 142 A CB -0.643 18.668 19.000 0.519 0.000 0.858 142 A HN 0.249 nan 8.150 nan 0.000 0.496 143 R N 0.412 120.975 120.500 0.105 0.000 2.055 143 R HA -0.031 4.318 4.340 0.015 0.000 0.228 143 R C 0.409 176.681 176.300 -0.046 0.000 1.143 143 R CA 0.864 56.995 56.100 0.052 0.000 0.945 143 R CB -0.156 30.164 30.300 0.032 0.000 0.841 143 R HN 0.205 nan 8.270 nan 0.000 0.429 144 K N 1.415 121.703 120.400 -0.187 0.000 3.296 144 K HA -0.101 4.228 4.320 0.015 0.000 0.275 144 K C -0.048 176.088 176.600 -0.774 0.000 0.901 144 K CA 0.871 56.955 56.287 -0.338 0.000 1.049 144 K CB -0.464 31.869 32.500 -0.278 0.000 1.134 144 K HN 0.349 nan 8.250 nan 0.000 0.318 145 Y N -1.687 118.540 120.300 -0.121 0.000 3.120 145 Y HA 0.184 4.743 4.550 0.015 0.000 0.144 145 Y C 1.119 176.906 175.900 -0.189 0.000 0.878 145 Y CA -0.470 57.425 58.100 -0.341 0.000 1.877 145 Y CB 0.146 38.126 38.460 -0.799 0.000 1.311 145 Y HN 0.150 nan 8.280 nan 0.000 0.312 146 H N 0.000 119.202 119.070 0.220 0.000 2.539 146 H HA 0.000 4.565 4.556 0.015 0.000 0.296 146 H CA 0.000 56.116 56.048 0.113 0.000 1.023 146 H CB 0.000 29.812 29.762 0.083 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496