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 2wrr_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.265 176.300 -0.058 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 K N 2.255 122.597 120.400 -0.097 0.000 2.565 2 K HA 0.733 5.053 4.320 0.000 0.000 0.251 2 K C -0.574 175.666 176.600 -0.599 0.000 0.956 2 K CA -0.437 55.713 56.287 -0.229 0.000 0.809 2 K CB 2.295 34.728 32.500 -0.110 0.000 1.267 2 K HN 0.549 nan 8.250 nan 0.000 0.438 3 T N 0.699 114.796 114.554 -0.762 0.000 2.864 3 T HA 0.442 4.792 4.350 0.000 0.000 0.276 3 T C -0.127 173.588 174.700 -1.641 0.000 1.006 3 T CA -0.172 61.233 62.100 -1.159 0.000 0.970 3 T CB 0.347 68.956 68.868 -0.432 0.000 1.420 3 T HN 0.615 nan 8.240 nan 0.000 0.601 4 Y N -1.696 118.591 120.300 -0.022 0.000 2.498 4 Y HA 0.342 4.892 4.550 0.000 0.000 0.278 4 Y C 0.416 176.302 175.900 -0.024 0.000 1.148 4 Y CA -0.758 57.331 58.100 -0.019 0.000 1.126 4 Y CB -0.500 37.951 38.460 -0.014 0.000 1.320 4 Y HN 0.204 nan 8.280 nan 0.000 0.538 5 V N 4.739 124.698 119.914 0.076 0.000 4.870 5 V HA -0.207 3.913 4.120 0.000 0.000 0.435 5 V C -1.911 174.201 176.094 0.031 0.000 0.743 5 V CA 0.317 62.633 62.300 0.027 0.000 1.662 5 V CB -0.230 31.584 31.823 -0.014 0.000 1.945 5 V HN 0.376 nan 8.190 nan 0.000 0.485 6 P HA 0.192 nan 4.420 nan 0.000 0.248 6 P C 0.425 177.735 177.300 0.017 0.000 1.708 6 P CA -0.578 62.538 63.100 0.026 0.000 1.062 6 P CB 0.274 31.991 31.700 0.028 0.000 1.562 7 K N 0.990 121.396 120.400 0.009 0.000 2.463 7 K HA -0.218 4.102 4.320 0.000 0.000 0.248 7 K C 0.695 177.305 176.600 0.018 0.000 1.085 7 K CA 0.840 57.132 56.287 0.008 0.000 1.110 7 K CB -0.365 32.138 32.500 0.006 0.000 0.702 7 K HN 0.294 nan 8.250 nan 0.000 0.420 8 Q N -0.669 119.144 119.800 0.020 0.000 2.282 8 Q HA -0.264 4.076 4.340 0.000 0.000 0.370 8 Q C -0.268 175.757 176.000 0.041 0.000 1.238 8 Q CA 0.300 56.123 55.803 0.033 0.000 1.167 8 Q CB -1.231 27.525 28.738 0.029 0.000 1.416 8 Q HN 0.242 nan 8.270 nan 0.000 0.371 9 V N 0.949 120.891 119.914 0.046 0.000 2.901 9 V HA -0.087 4.033 4.120 0.000 0.000 0.307 9 V C 0.835 176.970 176.094 0.069 0.000 1.084 9 V CA 0.428 62.760 62.300 0.053 0.000 1.184 9 V CB 1.062 32.922 31.823 0.060 0.000 0.941 9 V HN 0.359 nan 8.190 nan 0.000 0.493 10 E N 5.718 125.954 120.200 0.060 0.000 2.345 10 E HA 0.281 4.631 4.350 0.000 0.000 0.259 10 E C -2.235 174.411 176.600 0.076 0.000 1.117 10 E CA -1.779 54.657 56.400 0.060 0.000 0.913 10 E CB 0.488 30.208 29.700 0.035 0.000 1.057 10 E HN 0.477 nan 8.360 nan 0.000 0.432 11 P HA 0.094 nan 4.420 nan 0.000 0.273 11 P C -0.938 176.379 177.300 0.029 0.000 1.319 11 P CA -0.144 62.904 63.100 -0.087 0.000 0.885 11 P CB 0.190 31.598 31.700 -0.488 0.000 1.015 12 R N 4.204 124.762 120.500 0.096 0.000 2.291 12 R HA 0.170 4.510 4.340 0.000 0.000 0.333 12 R C -0.715 175.694 176.300 0.182 0.000 1.082 12 R CA -0.097 56.096 56.100 0.154 0.000 0.948 12 R CB -0.220 30.162 30.300 0.137 0.000 1.009 12 R HN 0.291 nan 8.270 nan 0.000 0.460 13 W N 3.990 125.248 121.300 -0.070 0.000 2.303 13 W HA 0.523 5.183 4.660 -0.000 0.000 0.334 13 W C -0.403 176.125 176.519 0.015 0.000 1.197 13 W CA -0.257 57.074 57.345 -0.024 0.000 1.262 13 W CB 1.105 30.515 29.460 -0.082 0.000 1.153 13 W HN 0.195 nan 8.180 nan 0.000 0.596 14 V N 3.454 123.507 119.914 0.232 0.000 3.178 14 V HA 0.460 4.580 4.120 0.000 0.000 0.302 14 V C -1.361 174.791 176.094 0.096 0.000 1.262 14 V CA -1.265 61.115 62.300 0.133 0.000 1.030 14 V CB 2.373 34.247 31.823 0.084 0.000 1.074 14 V HN 0.370 nan 8.190 nan 0.000 0.438 15 L N 4.222 125.473 121.223 0.046 0.000 2.409 15 L HA 0.729 5.069 4.340 0.000 0.000 0.272 15 L C -1.614 175.247 176.870 -0.016 0.000 0.980 15 L CA -0.353 54.482 54.840 -0.010 0.000 0.826 15 L CB 1.444 43.470 42.059 -0.055 0.000 1.268 15 L HN 0.830 nan 8.230 nan 0.000 0.407 16 I N 4.658 125.214 120.570 -0.023 0.000 2.529 16 I HA 0.276 4.446 4.170 0.000 0.000 0.284 16 I C -1.441 174.668 176.117 -0.013 0.000 1.088 16 I CA -0.344 60.946 61.300 -0.016 0.000 1.062 16 I CB 1.811 39.802 38.000 -0.015 0.000 1.218 16 I HN 0.651 nan 8.210 nan 0.000 0.442 17 D N 6.103 126.498 120.400 -0.008 0.000 2.249 17 D HA 0.473 5.113 4.640 0.000 0.000 0.246 17 D C 0.267 176.570 176.300 0.005 0.000 1.114 17 D CA -0.117 53.884 54.000 0.002 0.000 0.854 17 D CB 2.052 42.856 40.800 0.006 0.000 1.132 17 D HN 0.577 nan 8.370 nan 0.000 0.461 18 A N 3.510 126.336 122.820 0.009 0.000 2.535 18 A HA 0.124 4.444 4.320 0.000 0.000 0.273 18 A C 1.337 178.930 177.584 0.015 0.000 1.267 18 A CA 0.153 52.196 52.037 0.009 0.000 0.940 18 A CB -0.465 18.540 19.000 0.008 0.000 1.101 18 A HN 0.680 nan 8.150 nan 0.000 0.521 19 E N -0.634 119.577 120.200 0.018 0.000 2.401 19 E HA -0.122 4.228 4.350 0.000 0.000 0.204 19 E C 1.065 177.676 176.600 0.018 0.000 1.036 19 E CA 1.717 58.130 56.400 0.021 0.000 0.856 19 E CB -0.364 29.349 29.700 0.023 0.000 0.770 19 E HN 0.344 nan 8.360 nan 0.000 0.527 20 G N -0.660 108.149 108.800 0.014 0.000 3.839 20 G HA2 0.124 4.084 3.960 0.000 0.000 0.286 20 G HA3 0.124 4.084 3.960 0.000 0.000 0.286 20 G C -0.200 174.706 174.900 0.011 0.000 1.005 20 G CA -0.558 44.549 45.100 0.012 0.000 0.824 20 G HN -0.006 nan 8.290 nan 0.000 0.489 21 K N 0.848 121.254 120.400 0.011 0.000 2.395 21 K HA 0.487 4.807 4.320 0.000 0.000 0.245 21 K C -0.432 176.175 176.600 0.012 0.000 1.017 21 K CA -0.376 55.916 56.287 0.009 0.000 0.852 21 K CB 1.695 34.198 32.500 0.005 0.000 1.311 21 K HN 0.084 nan 8.250 nan 0.000 0.452 22 T N 0.401 114.961 114.554 0.010 0.000 2.737 22 T HA 0.277 4.627 4.350 0.000 0.000 0.296 22 T C 0.989 175.697 174.700 0.013 0.000 0.922 22 T CA -0.798 61.310 62.100 0.012 0.000 1.079 22 T CB -0.477 68.396 68.868 0.008 0.000 0.892 22 T HN 0.479 nan 8.240 nan 0.000 0.514 23 L N 2.068 123.304 121.223 0.022 0.000 2.525 23 L HA 0.549 4.889 4.340 0.000 0.000 0.278 23 L C 1.132 178.013 176.870 0.018 0.000 1.218 23 L CA 0.390 55.245 54.840 0.025 0.000 0.878 23 L CB -0.418 41.667 42.059 0.043 0.000 1.127 23 L HN 0.983 nan 8.230 nan 0.000 0.492 24 G N 2.639 111.445 108.800 0.011 0.000 3.349 24 G HA2 -0.235 3.725 3.960 0.000 0.000 0.202 24 G HA3 -0.235 3.725 3.960 0.000 0.000 0.202 24 G C 1.066 175.962 174.900 -0.005 0.000 1.588 24 G CA 0.039 45.141 45.100 0.004 0.000 1.198 24 G HN 0.581 nan 8.290 nan 0.000 0.588 25 R N 0.690 121.187 120.500 -0.005 0.000 2.285 25 R HA 0.214 4.554 4.340 0.000 0.000 0.213 25 R C 2.340 178.632 176.300 -0.013 0.000 1.068 25 R CA 1.631 57.725 56.100 -0.010 0.000 1.004 25 R CB -0.360 29.936 30.300 -0.007 0.000 0.873 25 R HN 0.644 nan 8.270 nan 0.000 0.467 26 L N -1.511 119.707 121.223 -0.009 0.000 2.453 26 L HA 0.359 4.699 4.340 0.000 0.000 0.190 26 L C 2.040 178.901 176.870 -0.015 0.000 1.093 26 L CA 1.364 56.197 54.840 -0.011 0.000 0.834 26 L CB -0.974 41.084 42.059 -0.002 0.000 1.090 26 L HN -0.076 nan 8.230 nan 0.000 0.489 27 A N -0.320 122.497 122.820 -0.004 0.000 1.892 27 A HA -0.273 4.047 4.320 0.000 0.000 0.218 27 A C 2.355 179.928 177.584 -0.017 0.000 1.188 27 A CA 2.842 54.878 52.037 -0.002 0.000 0.631 27 A CB -1.638 17.372 19.000 0.017 0.000 0.822 27 A HN 0.649 nan 8.150 nan 0.000 0.447 28 T N -0.589 113.953 114.554 -0.020 0.000 2.531 28 T HA -0.303 4.047 4.350 0.000 0.000 0.261 28 T C 1.929 176.598 174.700 -0.052 0.000 1.141 28 T CA 2.467 64.547 62.100 -0.033 0.000 1.176 28 T CB -0.403 68.446 68.868 -0.032 0.000 0.863 28 T HN 0.618 nan 8.240 nan 0.000 0.424 29 K N 0.317 120.682 120.400 -0.058 0.000 2.020 29 K HA -0.064 4.256 4.320 0.000 0.000 0.212 29 K C 2.313 178.855 176.600 -0.097 0.000 1.050 29 K CA 1.932 58.167 56.287 -0.088 0.000 0.929 29 K CB -0.518 31.933 32.500 -0.082 0.000 0.714 29 K HN 0.471 nan 8.250 nan 0.000 0.443 30 I N 0.930 121.458 120.570 -0.069 0.000 2.462 30 I HA -0.339 3.831 4.170 0.000 0.000 0.259 30 I C 2.321 178.397 176.117 -0.069 0.000 1.156 30 I CA 1.286 62.547 61.300 -0.065 0.000 1.417 30 I CB -0.408 37.568 38.000 -0.041 0.000 1.088 30 I HN 0.248 nan 8.210 nan 0.000 0.442 31 A N 0.164 122.945 122.820 -0.064 0.000 1.973 31 A HA -0.037 4.283 4.320 0.000 0.000 0.210 31 A C 2.313 179.850 177.584 -0.078 0.000 1.200 31 A CA 1.101 53.103 52.037 -0.058 0.000 0.707 31 A CB -0.635 18.343 19.000 -0.037 0.000 0.862 31 A HN 0.352 nan 8.150 nan 0.000 0.461 32 T N 0.657 115.150 114.554 -0.102 0.000 2.708 32 T HA -0.089 4.261 4.350 0.000 0.000 0.266 32 T C 0.851 175.485 174.700 -0.109 0.000 1.037 32 T CA 1.175 63.201 62.100 -0.123 0.000 1.146 32 T CB -0.398 68.392 68.868 -0.130 0.000 0.865 32 T HN 0.159 nan 8.240 nan 0.000 0.435 33 L N 1.468 122.575 121.223 -0.194 0.000 2.939 33 L HA 0.298 4.638 4.340 0.000 0.000 0.239 33 L C 1.114 177.939 176.870 -0.075 0.000 1.325 33 L CA 0.359 55.041 54.840 -0.263 0.000 1.170 33 L CB -0.412 41.412 42.059 -0.392 0.000 1.538 33 L HN 0.143 nan 8.230 nan 0.000 0.452 34 L N 0.130 121.336 121.223 -0.028 0.000 2.815 34 L HA 0.286 4.626 4.340 0.000 0.000 0.241 34 L C 0.673 177.559 176.870 0.026 0.000 1.047 34 L CA 0.598 55.422 54.840 -0.025 0.000 0.939 34 L CB 0.291 42.314 42.059 -0.060 0.000 1.490 34 L HN 0.485 nan 8.230 nan 0.000 0.510 35 R N 0.144 120.671 120.500 0.045 0.000 2.352 35 R HA 0.542 4.882 4.340 0.000 0.000 0.304 35 R C 0.221 176.617 176.300 0.159 0.000 1.104 35 R CA -0.373 55.803 56.100 0.127 0.000 0.991 35 R CB 0.151 30.492 30.300 0.068 0.000 1.140 35 R HN 0.103 nan 8.270 nan 0.000 0.540 36 G N 2.825 111.790 108.800 0.274 0.000 2.641 36 G HA2 -0.225 3.735 3.960 0.000 0.000 0.293 36 G HA3 -0.225 3.735 3.960 0.000 0.000 0.293 36 G C 0.322 175.366 174.900 0.240 0.000 0.541 36 G CA 0.255 45.522 45.100 0.278 0.000 1.196 36 G HN 0.660 nan 8.290 nan 0.000 0.237 37 K N 0.843 121.319 120.400 0.128 0.000 2.521 37 K HA 0.081 4.401 4.320 0.000 0.000 0.213 37 K C 1.715 178.321 176.600 0.009 0.000 1.223 37 K CA 0.193 56.392 56.287 -0.146 0.000 1.013 37 K CB 0.263 32.519 32.500 -0.407 0.000 1.017 37 K HN 0.675 nan 8.250 nan 0.000 0.591 38 H N -0.377 118.661 119.070 -0.054 0.000 2.592 38 H HA 0.238 4.794 4.556 0.000 0.000 0.265 38 H C -0.347 174.984 175.328 0.004 0.000 0.955 38 H CA -0.273 55.756 56.048 -0.032 0.000 1.175 38 H CB -0.119 29.628 29.762 -0.025 0.000 1.433 38 H HN 0.001 nan 8.280 nan 0.000 0.537 39 R N 1.970 122.266 120.500 -0.340 0.000 2.474 39 R HA 0.351 4.691 4.340 0.000 0.000 0.295 39 R C -2.323 173.942 176.300 -0.058 0.000 0.980 39 R CA -1.993 53.975 56.100 -0.221 0.000 0.934 39 R CB 0.786 30.909 30.300 -0.294 0.000 1.101 39 R HN -0.126 nan 8.270 nan 0.000 0.469 40 P HA -0.090 nan 4.420 nan 0.000 0.288 40 P C -0.496 176.805 177.300 0.001 0.000 1.448 40 P CA 0.754 63.848 63.100 -0.011 0.000 0.764 40 P CB 0.149 31.836 31.700 -0.022 0.000 1.472 41 D N -1.513 118.905 120.400 0.031 0.000 2.463 41 D HA -0.056 4.584 4.640 0.000 0.000 0.237 41 D C 0.480 176.840 176.300 0.100 0.000 1.013 41 D CA -0.401 53.627 54.000 0.047 0.000 0.910 41 D CB -0.322 40.498 40.800 0.032 0.000 1.080 41 D HN 0.093 nan 8.370 nan 0.000 0.498 42 W N 1.949 123.225 121.300 -0.040 0.000 2.748 42 W HA -0.162 4.498 4.660 0.000 0.000 0.300 42 W C -1.163 175.358 176.519 0.003 0.000 0.845 42 W CA 1.025 58.361 57.345 -0.015 0.000 1.007 42 W CB 0.304 29.755 29.460 -0.016 0.000 1.065 42 W HN -0.018 nan 8.180 nan 0.000 0.513 43 T N 8.211 122.187 114.554 -0.962 0.000 2.985 43 T HA 0.153 4.503 4.350 0.000 0.000 0.315 43 T C -1.492 172.224 174.700 -1.639 0.000 1.001 43 T CA -0.953 60.552 62.100 -0.993 0.000 1.016 43 T CB 1.728 70.336 68.868 -0.434 0.000 0.993 43 T HN 0.283 nan 8.240 nan 0.000 0.454 44 P HA -0.062 nan 4.420 nan 0.000 0.278 44 P C -0.442 176.655 177.300 -0.339 0.000 1.366 44 P CA 0.437 63.080 63.100 -0.762 0.000 0.750 44 P CB -0.776 30.828 31.700 -0.161 0.000 1.271 45 N N -2.336 116.138 118.700 -0.377 0.000 3.506 45 N HA 0.225 4.965 4.740 0.000 0.000 0.174 45 N C -0.394 175.043 175.510 -0.123 0.000 1.488 45 N CA -0.562 52.394 53.050 -0.156 0.000 0.834 45 N CB 0.345 38.774 38.487 -0.097 0.000 1.677 45 N HN -0.133 nan 8.380 nan 0.000 0.654 46 V N 0.682 120.542 119.914 -0.090 0.000 3.210 46 V HA 0.426 4.546 4.120 0.000 0.000 0.251 46 V C 0.353 176.452 176.094 0.007 0.000 1.795 46 V CA 1.201 63.476 62.300 -0.042 0.000 0.999 46 V CB 0.038 31.825 31.823 -0.061 0.000 0.941 46 V HN 1.085 nan 8.190 nan 0.000 0.358 47 A N 1.156 123.996 122.820 0.032 0.000 3.095 47 A HA -0.232 4.088 4.320 0.000 0.000 0.248 47 A C 1.043 178.690 177.584 0.104 0.000 1.369 47 A CA 1.622 53.704 52.037 0.076 0.000 0.843 47 A CB -2.476 16.540 19.000 0.027 0.000 1.064 47 A HN 1.764 nan 8.150 nan 0.000 0.636 48 M N -0.868 118.793 119.600 0.101 0.000 2.539 48 M HA 0.273 4.753 4.480 0.000 0.000 0.261 48 M C 1.225 177.631 176.300 0.176 0.000 1.069 48 M CA 0.570 55.942 55.300 0.119 0.000 1.081 48 M CB -1.923 30.720 32.600 0.071 0.000 1.412 48 M HN 1.318 nan 8.290 nan 0.000 0.482 49 G N 0.918 109.841 108.800 0.205 0.000 2.559 49 G HA2 0.207 4.167 3.960 0.000 0.000 0.235 49 G HA3 0.207 4.167 3.960 0.000 0.000 0.235 49 G C -0.474 174.556 174.900 0.216 0.000 1.266 49 G CA -0.488 44.741 45.100 0.215 0.000 0.847 49 G HN 0.367 nan 8.290 nan 0.000 0.583 50 D N -0.555 119.975 120.400 0.218 0.000 2.243 50 D HA 0.273 4.913 4.640 0.000 0.000 0.237 50 D C -0.073 176.392 176.300 0.274 0.000 1.364 50 D CA 0.754 54.901 54.000 0.245 0.000 0.927 50 D CB 0.178 41.084 40.800 0.177 0.000 1.216 50 D HN 0.110 nan 8.370 nan 0.000 0.517 51 F N -0.993 118.808 119.950 -0.248 0.000 2.546 51 F HA 0.555 5.082 4.527 -0.000 0.000 0.320 51 F C -0.193 175.411 175.800 -0.326 0.000 1.076 51 F CA -1.000 56.737 58.000 -0.438 0.000 0.928 51 F CB 1.642 40.028 39.000 -1.023 0.000 1.189 51 F HN -0.122 nan 8.300 nan 0.000 0.465 52 V N 3.009 122.862 119.914 -0.101 0.000 2.623 52 V HA 0.517 4.637 4.120 0.000 0.000 0.304 52 V C -0.973 175.101 176.094 -0.034 0.000 1.054 52 V CA -0.884 61.384 62.300 -0.052 0.000 0.882 52 V CB 2.001 33.792 31.823 -0.054 0.000 1.002 52 V HN 0.488 nan 8.190 nan 0.000 0.424 53 V N 4.887 124.816 119.914 0.025 0.000 2.435 53 V HA 0.508 4.628 4.120 0.000 0.000 0.290 53 V C -0.156 175.946 176.094 0.012 0.000 1.030 53 V CA -0.619 61.724 62.300 0.072 0.000 0.881 53 V CB 1.828 33.723 31.823 0.119 0.000 0.983 53 V HN 0.614 nan 8.190 nan 0.000 0.445 54 V N 5.563 125.500 119.914 0.038 0.000 2.250 54 V HA 0.297 4.417 4.120 0.000 0.000 0.268 54 V C 0.227 176.356 176.094 0.059 0.000 1.043 54 V CA -0.346 61.968 62.300 0.023 0.000 0.814 54 V CB 1.081 32.915 31.823 0.018 0.000 1.072 54 V HN 0.649 nan 8.190 nan 0.000 0.451 55 V N 3.878 123.800 119.914 0.013 0.000 3.697 55 V HA 0.303 4.423 4.120 0.000 0.000 0.285 55 V C 1.189 177.322 176.094 0.065 0.000 1.041 55 V CA 0.219 62.551 62.300 0.053 0.000 1.045 55 V CB 0.890 32.701 31.823 -0.019 0.000 1.227 55 V HN 1.126 nan 8.190 nan 0.000 0.448 56 N N 0.532 119.281 118.700 0.082 0.000 2.652 56 N HA -0.196 4.544 4.740 0.000 0.000 0.281 56 N C 0.269 175.816 175.510 0.061 0.000 1.084 56 N CA 0.219 53.308 53.050 0.066 0.000 0.775 56 N CB -0.474 38.040 38.487 0.046 0.000 0.923 56 N HN 0.961 nan 8.380 nan 0.000 0.558 57 A N 2.850 125.715 122.820 0.076 0.000 2.847 57 A HA 0.081 4.401 4.320 0.000 0.000 0.194 57 A C 0.930 178.543 177.584 0.048 0.000 1.893 57 A CA 0.977 53.051 52.037 0.062 0.000 0.983 57 A CB -0.312 18.728 19.000 0.067 0.000 1.762 57 A HN 0.892 nan 8.150 nan 0.000 0.802 58 D N -1.734 118.691 120.400 0.043 0.000 3.582 58 D HA -0.342 4.298 4.640 0.000 0.000 0.229 58 D C 0.008 176.327 176.300 0.033 0.000 1.887 58 D CA 1.598 55.620 54.000 0.036 0.000 0.976 58 D CB -0.605 40.213 40.800 0.030 0.000 0.766 58 D HN 0.723 nan 8.370 nan 0.000 0.868 59 K N -2.069 118.348 120.400 0.028 0.000 3.456 59 K HA -0.243 4.077 4.320 0.000 0.000 0.313 59 K C 0.732 177.347 176.600 0.025 0.000 1.252 59 K CA 1.494 57.795 56.287 0.024 0.000 0.991 59 K CB -2.203 30.311 32.500 0.023 0.000 1.259 59 K HN 0.624 nan 8.250 nan 0.000 0.420 60 I N 2.589 123.176 120.570 0.029 0.000 2.880 60 I HA -0.144 4.026 4.170 0.000 0.000 0.296 60 I C 1.337 177.471 176.117 0.028 0.000 1.220 60 I CA 0.318 61.636 61.300 0.030 0.000 1.435 60 I CB 0.195 38.218 38.000 0.038 0.000 1.339 60 I HN -0.020 nan 8.210 nan 0.000 0.583 61 R N 4.331 124.845 120.500 0.023 0.000 2.560 61 R HA 0.600 4.940 4.340 0.000 0.000 0.270 61 R C -0.682 175.632 176.300 0.023 0.000 1.074 61 R CA -0.567 55.545 56.100 0.020 0.000 1.140 61 R CB 1.450 31.759 30.300 0.015 0.000 1.073 61 R HN 0.473 nan 8.270 nan 0.000 0.527 62 V N 1.448 121.374 119.914 0.020 0.000 2.789 62 V HA 0.153 4.273 4.120 0.000 0.000 0.300 62 V C 0.620 176.722 176.094 0.013 0.000 1.184 62 V CA -0.368 61.943 62.300 0.019 0.000 0.930 62 V CB 1.995 33.834 31.823 0.026 0.000 1.041 62 V HN 0.972 nan 8.190 nan 0.000 0.430 63 T N 4.580 119.139 114.554 0.008 0.000 6.074 63 T HA 0.020 4.370 4.350 0.000 0.000 0.240 63 T C 1.229 175.932 174.700 0.005 0.000 0.970 63 T CA 1.099 63.202 62.100 0.005 0.000 1.002 63 T CB -0.758 68.111 68.868 0.001 0.000 0.779 63 T HN 1.346 nan 8.240 nan 0.000 0.257 64 G N 0.953 109.754 108.800 0.002 0.000 2.394 64 G HA2 0.173 4.133 3.960 0.000 0.000 0.256 64 G HA3 0.173 4.133 3.960 0.000 0.000 0.256 64 G C -0.512 174.390 174.900 0.003 0.000 1.504 64 G CA -0.633 44.468 45.100 0.002 0.000 1.051 64 G HN 0.627 nan 8.290 nan 0.000 0.550 65 K N 0.866 121.267 120.400 0.002 0.000 2.237 65 K HA 0.192 4.512 4.320 0.000 0.000 0.283 65 K C -0.374 176.228 176.600 0.004 0.000 1.080 65 K CA 0.387 56.676 56.287 0.003 0.000 0.965 65 K CB 0.494 32.995 32.500 0.002 0.000 1.098 65 K HN 0.281 nan 8.250 nan 0.000 0.434 66 K N 3.130 123.535 120.400 0.009 0.000 2.972 66 K HA 0.197 4.517 4.320 0.000 0.000 0.209 66 K C -0.660 175.953 176.600 0.022 0.000 1.128 66 K CA -0.149 56.144 56.287 0.011 0.000 1.024 66 K CB 0.510 33.017 32.500 0.011 0.000 0.754 66 K HN 0.375 nan 8.250 nan 0.000 0.454 67 L N 1.446 122.680 121.223 0.019 0.000 2.426 67 L HA 0.295 4.635 4.340 0.000 0.000 0.255 67 L C 0.066 176.947 176.870 0.020 0.000 1.080 67 L CA -0.109 54.744 54.840 0.022 0.000 0.960 67 L CB 0.133 42.203 42.059 0.017 0.000 1.326 67 L HN 0.360 nan 8.230 nan 0.000 0.441 68 E N -0.624 119.591 120.200 0.026 0.000 4.244 68 E HA -0.183 4.167 4.350 0.000 0.000 0.410 68 E C 0.450 177.058 176.600 0.015 0.000 0.548 68 E CA 0.539 56.953 56.400 0.023 0.000 1.450 68 E CB -0.564 29.146 29.700 0.017 0.000 1.911 68 E HN 0.649 nan 8.360 nan 0.000 0.350 69 Q N 0.834 120.640 119.800 0.010 0.000 2.228 69 Q HA 0.201 4.541 4.340 0.000 0.000 0.211 69 Q C 0.039 176.034 176.000 -0.007 0.000 0.890 69 Q CA 0.492 56.295 55.803 0.000 0.000 0.953 69 Q CB 0.542 29.280 28.738 -0.001 0.000 1.053 69 Q HN 0.219 nan 8.270 nan 0.000 0.471 70 K N 0.429 120.827 120.400 -0.003 0.000 2.557 70 K HA 0.523 4.843 4.320 0.000 0.000 0.261 70 K C -1.748 174.849 176.600 -0.006 0.000 0.932 70 K CA -0.396 55.876 56.287 -0.024 0.000 0.829 70 K CB 1.541 34.027 32.500 -0.023 0.000 1.358 70 K HN -0.018 nan 8.250 nan 0.000 0.430 71 I N 2.481 123.021 120.570 -0.050 0.000 3.006 71 I HA 0.349 4.519 4.170 0.000 0.000 0.306 71 I C -1.211 174.849 176.117 -0.095 0.000 1.250 71 I CA -1.140 60.163 61.300 0.005 0.000 0.996 71 I CB 1.847 39.857 38.000 0.017 0.000 1.261 71 I HN 0.536 nan 8.210 nan 0.000 0.442 72 Y N 1.276 121.550 120.300 -0.043 0.000 2.320 72 Y HA 0.368 4.918 4.550 0.000 0.000 0.324 72 Y C 0.478 176.345 175.900 -0.055 0.000 1.190 72 Y CA -0.261 57.790 58.100 -0.081 0.000 1.215 72 Y CB 1.717 40.124 38.460 -0.089 0.000 1.221 72 Y HN 0.326 nan 8.280 nan 0.000 0.486 73 T N 4.209 118.780 114.554 0.029 0.000 3.029 73 T HA 0.300 4.650 4.350 0.000 0.000 0.346 73 T C -0.148 174.604 174.700 0.086 0.000 1.211 73 T CA -0.666 61.457 62.100 0.038 0.000 1.009 73 T CB -0.262 68.595 68.868 -0.018 0.000 1.084 73 T HN 0.383 nan 8.240 nan 0.000 0.536 74 R N 3.099 123.668 120.500 0.114 0.000 2.346 74 R HA 0.296 4.636 4.340 0.000 0.000 0.309 74 R C -1.288 175.106 176.300 0.156 0.000 1.119 74 R CA -0.688 55.484 56.100 0.120 0.000 1.112 74 R CB 0.300 30.653 30.300 0.088 0.000 1.132 74 R HN 0.554 nan 8.270 nan 0.000 0.538 75 Y N 2.552 122.871 120.300 0.033 0.000 2.327 75 Y HA 0.268 4.818 4.550 0.000 0.000 0.336 75 Y C -0.213 175.719 175.900 0.053 0.000 1.035 75 Y CA -0.072 58.051 58.100 0.037 0.000 1.165 75 Y CB 1.373 39.849 38.460 0.026 0.000 1.181 75 Y HN 0.445 nan 8.280 nan 0.000 0.494 76 S N 2.978 118.406 115.700 -0.454 0.000 2.672 76 S HA 0.408 4.878 4.470 0.000 0.000 0.276 76 S C 1.239 175.409 174.600 -0.718 0.000 1.207 76 S CA -0.167 57.819 58.200 -0.357 0.000 1.002 76 S CB 0.892 64.025 63.200 -0.112 0.000 0.998 76 S HN 1.064 nan 8.310 nan 0.000 0.542 77 G N 1.149 109.782 108.800 -0.278 0.000 2.708 77 G HA2 0.092 4.052 3.960 0.000 0.000 0.210 77 G HA3 0.092 4.052 3.960 0.000 0.000 0.210 77 G C -0.146 174.521 174.900 -0.388 0.000 1.141 77 G CA 0.562 45.455 45.100 -0.346 0.000 0.788 77 G HN 0.603 nan 8.290 nan 0.000 0.531 78 Y N -0.077 120.050 120.300 -0.289 0.000 2.480 78 Y HA 0.444 4.994 4.550 0.000 0.000 0.323 78 Y C -1.981 173.870 175.900 -0.082 0.000 1.267 78 Y CA -2.818 55.198 58.100 -0.141 0.000 1.336 78 Y CB 0.464 38.860 38.460 -0.107 0.000 1.361 78 Y HN -0.162 nan 8.280 nan 0.000 0.518 79 P HA 0.185 nan 4.420 nan 0.000 0.276 79 P C 0.429 177.802 177.300 0.121 0.000 1.264 79 P CA 0.763 63.935 63.100 0.121 0.000 0.769 79 P CB 0.469 32.222 31.700 0.089 0.000 0.840 80 G N 3.245 112.135 108.800 0.149 0.000 2.175 80 G HA2 -0.274 3.686 3.960 0.000 0.000 0.265 80 G HA3 -0.274 3.686 3.960 0.000 0.000 0.265 80 G C 0.997 175.961 174.900 0.106 0.000 0.979 80 G CA 0.166 45.340 45.100 0.123 0.000 0.663 80 G HN 0.770 nan 8.290 nan 0.000 0.533 81 G N -0.533 108.321 108.800 0.090 0.000 3.234 81 G HA2 0.408 4.368 3.960 0.000 0.000 0.221 81 G HA3 0.408 4.368 3.960 0.000 0.000 0.221 81 G C 0.454 175.369 174.900 0.025 0.000 1.229 81 G CA 0.486 45.598 45.100 0.020 0.000 0.909 81 G HN 1.098 nan 8.290 nan 0.000 0.510 82 L N 0.270 121.592 121.223 0.166 0.000 2.255 82 L HA 0.556 4.896 4.340 0.000 0.000 0.289 82 L C 0.147 177.100 176.870 0.138 0.000 1.046 82 L CA -1.067 53.930 54.840 0.261 0.000 0.816 82 L CB 0.752 43.074 42.059 0.439 0.000 1.197 82 L HN -0.077 nan 8.230 nan 0.000 0.427 83 K N 4.162 124.624 120.400 0.103 0.000 2.148 83 K HA 0.498 4.818 4.320 0.000 0.000 0.239 83 K C -0.835 175.810 176.600 0.074 0.000 1.018 83 K CA -0.785 55.546 56.287 0.073 0.000 0.923 83 K CB 0.925 33.457 32.500 0.053 0.000 1.117 83 K HN 0.653 nan 8.250 nan 0.000 0.477 84 K N 2.183 122.620 120.400 0.062 0.000 2.463 84 K HA 0.411 4.731 4.320 0.000 0.000 0.255 84 K C -1.122 175.519 176.600 0.069 0.000 0.942 84 K CA -0.431 55.893 56.287 0.063 0.000 0.814 84 K CB 1.350 33.877 32.500 0.044 0.000 1.122 84 K HN 0.439 nan 8.250 nan 0.000 0.425 85 I N 5.060 125.690 120.570 0.100 0.000 2.521 85 I HA 0.243 4.413 4.170 0.000 0.000 0.277 85 I C -2.110 174.092 176.117 0.141 0.000 1.054 85 I CA -2.204 59.154 61.300 0.098 0.000 1.117 85 I CB 1.442 39.492 38.000 0.085 0.000 1.217 85 I HN 0.352 nan 8.210 nan 0.000 0.469 86 P HA -0.062 nan 4.420 nan 0.000 0.273 86 P C 0.874 178.259 177.300 0.142 0.000 1.258 86 P CA -0.299 62.863 63.100 0.104 0.000 0.802 86 P CB 1.483 33.218 31.700 0.057 0.000 1.040 87 L N 0.869 122.170 121.223 0.130 0.000 1.943 87 L HA -0.186 4.154 4.340 0.000 0.000 0.215 87 L C 2.384 179.306 176.870 0.087 0.000 1.074 87 L CA 2.236 57.162 54.840 0.143 0.000 0.759 87 L CB -1.708 40.411 42.059 0.101 0.000 0.888 87 L HN 0.439 nan 8.230 nan 0.000 0.433 88 E N -0.403 119.830 120.200 0.055 0.000 2.200 88 E HA -0.300 4.050 4.350 0.000 0.000 0.211 88 E C 1.958 178.570 176.600 0.019 0.000 1.048 88 E CA 1.675 58.094 56.400 0.032 0.000 0.851 88 E CB -0.060 29.653 29.700 0.022 0.000 0.747 88 E HN 0.451 nan 8.360 nan 0.000 0.462 89 K N 0.427 120.839 120.400 0.020 0.000 1.965 89 K HA -0.099 4.221 4.320 0.000 0.000 0.214 89 K C 2.074 178.658 176.600 -0.026 0.000 1.046 89 K CA 1.083 57.368 56.287 -0.004 0.000 0.944 89 K CB -0.648 31.857 32.500 0.008 0.000 0.726 89 K HN 0.185 nan 8.250 nan 0.000 0.441 90 M N 0.788 120.373 119.600 -0.025 0.000 2.195 90 M HA -0.193 4.287 4.480 0.000 0.000 0.254 90 M C 2.123 178.400 176.300 -0.038 0.000 1.083 90 M CA 1.410 56.670 55.300 -0.067 0.000 1.069 90 M CB -0.797 31.702 32.600 -0.168 0.000 1.364 90 M HN 0.120 nan 8.290 nan 0.000 0.403 91 L N -1.486 119.730 121.223 -0.012 0.000 2.418 91 L HA -0.006 4.334 4.340 0.000 0.000 0.218 91 L C 1.908 178.766 176.870 -0.021 0.000 1.125 91 L CA 0.351 55.189 54.840 -0.003 0.000 0.835 91 L CB -0.373 41.696 42.059 0.016 0.000 0.953 91 L HN 0.195 nan 8.230 nan 0.000 0.454 92 A N -1.395 121.401 122.820 -0.041 0.000 2.503 92 A HA 0.264 4.584 4.320 0.000 0.000 0.263 92 A C 0.538 178.057 177.584 -0.109 0.000 1.258 92 A CA 0.115 52.120 52.037 -0.054 0.000 0.936 92 A CB 0.356 19.333 19.000 -0.039 0.000 1.070 92 A HN 0.157 nan 8.150 nan 0.000 0.522 93 T N -0.173 114.286 114.554 -0.159 0.000 3.705 93 T HA 0.409 4.759 4.350 0.000 0.000 0.342 93 T C -0.851 173.628 174.700 -0.369 0.000 1.043 93 T CA -0.370 61.507 62.100 -0.371 0.000 1.071 93 T CB -0.064 68.567 68.868 -0.396 0.000 1.124 93 T HN 0.491 nan 8.240 nan 0.000 0.467 94 H N 3.070 122.115 119.070 -0.041 0.000 2.672 94 H HA -0.079 4.477 4.556 0.000 0.000 0.325 94 H C -2.267 173.029 175.328 -0.052 0.000 1.158 94 H CA 0.796 56.814 56.048 -0.051 0.000 1.134 94 H CB -1.355 28.366 29.762 -0.068 0.000 1.553 94 H HN 0.576 nan 8.280 nan 0.000 0.419 95 P HA -0.089 nan 4.420 nan 0.000 0.269 95 P C 1.069 178.388 177.300 0.030 0.000 1.376 95 P CA 1.074 64.184 63.100 0.017 0.000 0.775 95 P CB 0.346 32.051 31.700 0.008 0.000 1.345 96 E N -0.202 120.018 120.200 0.034 0.000 2.421 96 E HA 0.026 4.376 4.350 0.000 0.000 0.209 96 E C 1.754 178.376 176.600 0.036 0.000 0.871 96 E CA 0.074 56.490 56.400 0.027 0.000 1.064 96 E CB -0.550 29.148 29.700 -0.003 0.000 1.075 96 E HN 0.102 nan 8.360 nan 0.000 0.513 97 R N 1.229 121.746 120.500 0.028 0.000 2.127 97 R HA -0.035 4.305 4.340 0.000 0.000 0.238 97 R C 2.408 178.782 176.300 0.123 0.000 1.134 97 R CA 1.427 57.551 56.100 0.040 0.000 0.975 97 R CB -0.552 29.743 30.300 -0.009 0.000 0.865 97 R HN -0.004 nan 8.270 nan 0.000 0.447 98 V N 1.353 121.313 119.914 0.076 0.000 2.317 98 V HA -0.282 3.838 4.120 0.000 0.000 0.251 98 V C 2.217 178.435 176.094 0.206 0.000 1.065 98 V CA 1.668 64.076 62.300 0.179 0.000 1.049 98 V CB -0.491 31.404 31.823 0.121 0.000 0.651 98 V HN 0.338 nan 8.190 nan 0.000 0.450 99 L N -0.020 121.281 121.223 0.130 0.000 2.049 99 L HA -0.053 4.287 4.340 0.000 0.000 0.203 99 L C 2.582 179.529 176.870 0.129 0.000 1.074 99 L CA 1.872 56.777 54.840 0.108 0.000 0.749 99 L CB -1.122 40.974 42.059 0.061 0.000 0.907 99 L HN 0.434 nan 8.230 nan 0.000 0.439 100 E N -0.999 119.273 120.200 0.120 0.000 2.147 100 E HA -0.278 4.072 4.350 0.000 0.000 0.199 100 E C 2.006 178.719 176.600 0.188 0.000 1.005 100 E CA 1.348 57.858 56.400 0.183 0.000 0.810 100 E CB -0.144 29.655 29.700 0.165 0.000 0.736 100 E HN 0.593 nan 8.360 nan 0.000 0.460 101 H N 0.074 119.255 119.070 0.186 0.000 2.294 101 H HA 0.071 4.628 4.556 0.000 0.000 0.306 101 H C 2.266 177.670 175.328 0.126 0.000 1.065 101 H CA 1.252 57.397 56.048 0.161 0.000 1.343 101 H CB -0.351 29.585 29.762 0.290 0.000 1.396 101 H HN 0.182 nan 8.280 nan 0.000 0.506 102 A N 0.690 123.670 122.820 0.267 0.000 2.054 102 A HA -0.169 4.151 4.320 0.000 0.000 0.223 102 A C 2.676 180.329 177.584 0.116 0.000 1.169 102 A CA 1.969 54.097 52.037 0.151 0.000 0.655 102 A CB -0.757 18.318 19.000 0.124 0.000 0.812 102 A HN 0.215 nan 8.150 nan 0.000 0.462 103 V N -0.446 119.551 119.914 0.140 0.000 2.423 103 V HA -0.131 3.989 4.120 0.000 0.000 0.233 103 V C 2.325 178.507 176.094 0.148 0.000 1.067 103 V CA 1.616 63.991 62.300 0.125 0.000 1.073 103 V CB -0.655 31.246 31.823 0.129 0.000 0.715 103 V HN 0.691 nan 8.190 nan 0.000 0.485 104 K N 0.932 121.456 120.400 0.206 0.000 2.148 104 K HA -0.252 4.068 4.320 0.000 0.000 0.213 104 K C 1.481 178.112 176.600 0.052 0.000 1.050 104 K CA 2.104 58.440 56.287 0.082 0.000 0.932 104 K CB -0.718 31.650 32.500 -0.220 0.000 0.717 104 K HN 0.542 nan 8.250 nan 0.000 0.462 105 G N 0.156 109.005 108.800 0.083 0.000 3.340 105 G HA2 0.106 4.066 3.960 0.000 0.000 0.240 105 G HA3 0.106 4.066 3.960 0.000 0.000 0.240 105 G C 0.607 175.530 174.900 0.038 0.000 1.327 105 G CA -0.190 44.946 45.100 0.060 0.000 1.170 105 G HN 0.349 nan 8.290 nan 0.000 0.520 106 M N -0.644 118.978 119.600 0.038 0.000 2.309 106 M HA 0.260 4.740 4.480 0.000 0.000 0.438 106 M C 0.023 176.330 176.300 0.013 0.000 1.004 106 M CA 0.077 55.389 55.300 0.019 0.000 1.024 106 M CB 0.684 33.293 32.600 0.015 0.000 2.095 106 M HN 0.022 nan 8.290 nan 0.000 0.701 107 L N 0.903 122.143 121.223 0.029 0.000 2.544 107 L HA 0.527 4.867 4.340 0.000 0.000 0.256 107 L C -1.470 175.414 176.870 0.024 0.000 1.097 107 L CA -1.787 53.070 54.840 0.029 0.000 0.812 107 L CB -0.151 41.944 42.059 0.060 0.000 1.440 107 L HN -0.053 nan 8.230 nan 0.000 0.496 108 P HA 0.080 nan 4.420 nan 0.000 0.335 108 P C -0.581 176.735 177.300 0.025 0.000 1.379 108 P CA 0.288 63.408 63.100 0.033 0.000 0.794 108 P CB 0.578 32.312 31.700 0.056 0.000 1.849 109 K N -2.009 118.405 120.400 0.024 0.000 2.554 109 K HA 0.339 4.659 4.320 0.000 0.000 0.211 109 K C 1.039 177.646 176.600 0.012 0.000 1.226 109 K CA -0.108 56.187 56.287 0.012 0.000 1.025 109 K CB 0.733 33.237 32.500 0.007 0.000 1.021 109 K HN 0.405 nan 8.250 nan 0.000 0.600 110 G N 1.300 110.113 108.800 0.022 0.000 2.531 110 G HA2 0.178 4.138 3.960 0.000 0.000 0.281 110 G HA3 0.178 4.138 3.960 0.000 0.000 0.281 110 G C -1.967 172.946 174.900 0.020 0.000 1.382 110 G CA -1.216 43.896 45.100 0.020 0.000 1.045 110 G HN -0.237 nan 8.290 nan 0.000 0.533 111 P HA -0.046 nan 4.420 nan 0.000 0.226 111 P C 1.683 178.999 177.300 0.026 0.000 1.146 111 P CA 0.293 63.404 63.100 0.018 0.000 0.773 111 P CB 0.194 31.903 31.700 0.015 0.000 0.772 112 L N -0.691 120.553 121.223 0.035 0.000 2.145 112 L HA 0.231 4.571 4.340 0.000 0.000 0.201 112 L C 2.269 179.172 176.870 0.054 0.000 1.075 112 L CA 1.926 56.794 54.840 0.046 0.000 0.773 112 L CB -1.594 40.504 42.059 0.064 0.000 0.936 112 L HN -0.074 nan 8.230 nan 0.000 0.451 113 G N -0.790 108.042 108.800 0.054 0.000 2.448 113 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 113 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 113 G C 1.803 176.747 174.900 0.073 0.000 1.127 113 G CA 0.707 45.842 45.100 0.059 0.000 0.766 113 G HN 0.312 nan 8.290 nan 0.000 0.552 114 R N -0.185 120.346 120.500 0.052 0.000 2.056 114 R HA 0.084 4.424 4.340 0.000 0.000 0.227 114 R C 2.665 179.026 176.300 0.103 0.000 1.149 114 R CA 1.025 57.159 56.100 0.056 0.000 0.937 114 R CB -0.352 29.960 30.300 0.020 0.000 0.835 114 R HN 0.258 nan 8.270 nan 0.000 0.430 115 R N 0.801 121.331 120.500 0.051 0.000 2.112 115 R HA -0.200 4.140 4.340 0.000 0.000 0.242 115 R C 2.310 178.601 176.300 -0.016 0.000 1.137 115 R CA 1.888 57.998 56.100 0.017 0.000 0.944 115 R CB -0.577 29.726 30.300 0.004 0.000 0.857 115 R HN 0.241 nan 8.270 nan 0.000 0.435 116 L N 0.077 121.301 121.223 0.003 0.000 2.013 116 L HA -0.237 4.103 4.340 0.000 0.000 0.212 116 L C 2.442 179.279 176.870 -0.055 0.000 1.073 116 L CA 1.681 56.499 54.840 -0.036 0.000 0.753 116 L CB -0.618 41.453 42.059 0.020 0.000 0.890 116 L HN 0.261 nan 8.230 nan 0.000 0.432 117 F N 1.237 121.132 119.950 -0.091 0.000 2.011 117 F HA -0.330 4.197 4.527 0.000 0.000 0.296 117 F C 2.505 178.230 175.800 -0.125 0.000 1.144 117 F CA 1.973 59.915 58.000 -0.097 0.000 1.185 117 F CB -0.412 38.539 39.000 -0.081 0.000 0.961 117 F HN -0.126 nan 8.300 nan 0.000 0.485 118 K N -0.138 120.199 120.400 -0.105 0.000 2.163 118 K HA -0.242 4.078 4.320 0.000 0.000 0.210 118 K C 1.394 177.772 176.600 -0.371 0.000 1.048 118 K CA 1.679 57.837 56.287 -0.215 0.000 0.928 118 K CB -0.528 31.953 32.500 -0.033 0.000 0.716 118 K HN 0.243 nan 8.250 nan 0.000 0.459 119 R N 1.244 121.511 120.500 -0.389 0.000 4.160 119 R HA 0.046 4.386 4.340 0.000 0.000 0.216 119 R C -0.139 175.874 176.300 -0.478 0.000 2.009 119 R CA 0.360 56.127 56.100 -0.555 0.000 1.664 119 R CB -0.514 29.394 30.300 -0.653 0.000 1.216 119 R HN 0.140 nan 8.270 nan 0.000 0.648 120 L N 0.930 121.873 121.223 -0.466 0.000 2.573 120 L HA 0.365 4.705 4.340 0.000 0.000 0.260 120 L C -1.518 175.140 176.870 -0.353 0.000 0.997 120 L CA -0.604 53.995 54.840 -0.402 0.000 0.890 120 L CB 1.512 43.280 42.059 -0.485 0.000 1.179 120 L HN -0.102 nan 8.230 nan 0.000 0.439 121 K N 3.143 123.437 120.400 -0.176 0.000 2.240 121 K HA 0.728 5.048 4.320 0.000 0.000 0.271 121 K C -0.797 175.810 176.600 0.013 0.000 1.018 121 K CA -0.251 55.981 56.287 -0.092 0.000 0.874 121 K CB 2.067 34.578 32.500 0.019 0.000 1.098 121 K HN 0.346 nan 8.250 nan 0.000 0.458 122 V N 4.333 124.214 119.914 -0.055 0.000 2.577 122 V HA 0.445 4.565 4.120 0.000 0.000 0.303 122 V C -1.170 174.921 176.094 -0.004 0.000 1.042 122 V CA -0.979 61.344 62.300 0.038 0.000 0.872 122 V CB 0.982 32.795 31.823 -0.017 0.000 0.998 122 V HN 0.574 nan 8.190 nan 0.000 0.423 123 Y N 1.381 121.693 120.300 0.020 0.000 2.587 123 Y HA 0.701 5.251 4.550 0.000 0.000 0.337 123 Y C 0.664 176.588 175.900 0.040 0.000 1.065 123 Y CA -0.930 57.192 58.100 0.037 0.000 1.126 123 Y CB 2.041 40.545 38.460 0.074 0.000 1.279 123 Y HN 0.624 nan 8.280 nan 0.000 0.489 124 A N 1.337 124.278 122.820 0.201 0.000 3.202 124 A HA 0.468 4.788 4.320 0.000 0.000 0.258 124 A C 0.907 178.572 177.584 0.134 0.000 1.572 124 A CA 0.347 52.459 52.037 0.126 0.000 1.241 124 A CB -1.391 17.659 19.000 0.083 0.000 1.127 124 A HN 0.915 nan 8.150 nan 0.000 0.648 125 G N 1.283 110.176 108.800 0.155 0.000 2.711 125 G HA2 0.338 4.298 3.960 0.000 0.000 0.186 125 G HA3 0.338 4.298 3.960 0.000 0.000 0.186 125 G C -1.558 173.391 174.900 0.081 0.000 1.635 125 G CA -0.473 44.699 45.100 0.120 0.000 1.065 125 G HN 0.452 nan 8.290 nan 0.000 0.545 126 P HA 0.142 nan 4.420 nan 0.000 0.273 126 P C -1.096 176.259 177.300 0.091 0.000 1.258 126 P CA 0.511 63.660 63.100 0.082 0.000 0.802 126 P CB 0.129 31.867 31.700 0.064 0.000 1.040 127 D N -2.112 118.365 120.400 0.128 0.000 4.150 127 D HA -0.088 4.552 4.640 0.000 0.000 0.231 127 D C -0.398 175.914 176.300 0.021 0.000 1.129 127 D CA 0.456 54.502 54.000 0.077 0.000 1.005 127 D CB -1.986 38.824 40.800 0.018 0.000 0.691 127 D HN 0.564 nan 8.370 nan 0.000 0.320 128 H N 0.384 119.365 119.070 -0.149 0.000 2.685 128 H HA 0.470 5.026 4.556 0.000 0.000 0.286 128 H C -2.690 172.500 175.328 -0.231 0.000 1.102 128 H CA -2.525 53.293 56.048 -0.384 0.000 1.254 128 H CB 0.456 30.169 29.762 -0.082 0.000 1.397 128 H HN 0.044 nan 8.280 nan 0.000 0.473 129 P HA 0.032 nan 4.420 nan 0.000 0.263 129 P C -0.305 177.019 177.300 0.039 0.000 1.345 129 P CA 0.619 63.597 63.100 -0.202 0.000 1.119 129 P CB -0.485 31.147 31.700 -0.113 0.000 1.363 130 H N 1.251 120.186 119.070 -0.224 0.000 6.295 130 H HA 0.073 4.629 4.556 0.000 0.000 0.891 130 H C -1.352 173.926 175.328 -0.083 0.000 1.978 130 H CA -0.517 55.498 56.048 -0.053 0.000 1.400 130 H CB -1.418 28.427 29.762 0.139 0.000 4.686 130 H HN 0.201 nan 8.280 nan 0.000 0.695 131 Q N 2.023 121.641 119.800 -0.304 0.000 2.307 131 Q HA 0.679 5.019 4.340 0.000 0.000 0.261 131 Q C 0.144 175.902 176.000 -0.403 0.000 1.051 131 Q CA 0.667 56.254 55.803 -0.360 0.000 0.911 131 Q CB 0.718 29.294 28.738 -0.269 0.000 1.227 131 Q HN 0.628 nan 8.270 nan 0.000 0.418 132 A N 3.785 126.218 122.820 -0.645 0.000 2.600 132 A HA 0.386 4.706 4.320 0.000 0.000 0.252 132 A C 0.055 177.162 177.584 -0.794 0.000 1.200 132 A CA 0.453 51.983 52.037 -0.844 0.000 0.981 132 A CB 0.319 18.447 19.000 -1.455 0.000 1.207 132 A HN 0.756 nan 8.150 nan 0.000 0.577 133 Q N -1.719 117.772 119.800 -0.515 0.000 2.934 133 Q HA 0.069 4.409 4.340 0.000 0.000 0.321 133 Q C -1.684 174.292 176.000 -0.039 0.000 0.834 133 Q CA 0.124 55.780 55.803 -0.245 0.000 0.948 133 Q CB -0.023 28.573 28.738 -0.237 0.000 1.367 133 Q HN 0.815 nan 8.270 nan 0.000 0.540 134 R N -1.428 119.094 120.500 0.037 0.000 2.502 134 R HA 0.269 4.609 4.340 0.000 0.000 0.178 134 R C -2.897 173.441 176.300 0.062 0.000 1.235 134 R CA -0.805 55.349 56.100 0.090 0.000 1.159 134 R CB -0.189 30.164 30.300 0.088 0.000 1.385 134 R HN 0.186 nan 8.270 nan 0.000 0.767 135 P HA -0.065 nan 4.420 nan 0.000 0.245 135 P C -0.419 176.910 177.300 0.048 0.000 1.670 135 P CA 0.154 63.286 63.100 0.052 0.000 1.146 135 P CB 0.276 32.013 31.700 0.061 0.000 1.954 136 E N 2.950 123.169 120.200 0.033 0.000 2.966 136 E HA -0.150 4.200 4.350 0.000 0.000 0.254 136 E C 0.185 176.797 176.600 0.020 0.000 0.923 136 E CA 0.855 57.267 56.400 0.021 0.000 0.960 136 E CB 0.472 30.180 29.700 0.012 0.000 0.901 136 E HN 0.288 nan 8.360 nan 0.000 0.525 137 K N 3.409 123.818 120.400 0.015 0.000 3.336 137 K HA 0.478 4.798 4.320 0.000 0.000 0.252 137 K C 0.137 176.738 176.600 0.002 0.000 1.031 137 K CA -0.615 55.678 56.287 0.010 0.000 1.690 137 K CB 0.432 32.933 32.500 0.002 0.000 2.591 137 K HN 0.487 nan 8.250 nan 0.000 0.798 138 L N 0.921 122.140 121.223 -0.007 0.000 2.378 138 L HA 0.169 4.509 4.340 0.000 0.000 0.256 138 L C -1.017 175.843 176.870 -0.017 0.000 1.316 138 L CA -0.149 54.686 54.840 -0.008 0.000 0.835 138 L CB 1.297 43.355 42.059 -0.003 0.000 0.987 138 L HN 0.846 nan 8.230 nan 0.000 0.534 139 E N 0.000 120.185 120.200 -0.024 0.000 2.725 139 E HA 0.000 4.350 4.350 0.000 0.000 0.291 139 E CA 0.000 nan 56.400 nan 0.000 0.976 139 E CB 0.000 nan 29.700 nan 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440