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 1qmy_1_A DATA FIRST_RESID 29 DATA SEQUENCE MELTLYNGEK KTFYSRPNNH DNAWLNAILQ LFRYVEEPFF DWVYSSPENL DATA SEQUENCE TLEAIKQLED LTGLELHEGG PPALVIWNIK HLLHTGIGTA SRPSEVCVVD DATA SEQUENCE GTDMSLADFH AGIFLKGQEH AVFACVTSNG WYAIDDEDFY PWTPDPSDVL DATA SEQUENCE VFVPYD 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 29 M HA 0.000 nan 4.480 nan 0.000 0.227 29 M C 0.000 176.214 176.300 -0.143 0.000 1.140 29 M CA 0.000 55.052 55.300 -0.414 0.000 0.988 29 M CB 0.000 31.962 32.600 -1.063 0.000 1.302 30 E N 4.305 124.458 120.200 -0.077 0.000 2.259 30 E HA 0.601 4.928 4.350 -0.039 0.000 0.281 30 E C -1.716 174.892 176.600 0.013 0.000 1.027 30 E CA -0.385 56.019 56.400 0.006 0.000 0.838 30 E CB 1.001 30.693 29.700 -0.012 0.000 1.066 30 E HN 0.617 nan 8.360 nan 0.000 0.401 31 L N 3.113 124.411 121.223 0.126 0.000 2.342 31 L HA 0.427 4.743 4.340 -0.039 0.000 0.271 31 L C -0.281 176.632 176.870 0.072 0.000 1.008 31 L CA -0.942 53.945 54.840 0.078 0.000 0.818 31 L CB 2.246 44.400 42.059 0.158 0.000 1.296 31 L HN 0.510 nan 8.230 nan 0.000 0.427 32 T N 3.367 117.925 114.554 0.006 0.000 2.756 32 T HA 0.508 4.834 4.350 -0.039 0.000 0.290 32 T C 0.296 175.003 174.700 0.011 0.000 0.985 32 T CA -0.429 61.670 62.100 -0.002 0.000 0.955 32 T CB 0.694 69.547 68.868 -0.026 0.000 0.930 32 T HN 0.266 nan 8.240 nan 0.000 0.451 33 L N 2.219 123.454 121.223 0.020 0.000 2.505 33 L HA 0.275 4.592 4.340 -0.039 0.000 0.226 33 L C 2.056 178.929 176.870 0.004 0.000 1.211 33 L CA -0.755 54.122 54.840 0.061 0.000 0.828 33 L CB 0.058 42.155 42.059 0.063 0.000 1.331 33 L HN 0.779 nan 8.230 nan 0.000 0.513 34 Y N 0.687 120.988 120.300 0.001 0.000 2.315 34 Y HA -0.212 4.315 4.550 -0.039 0.000 0.288 34 Y C 1.688 177.584 175.900 -0.008 0.000 1.154 34 Y CA 1.238 59.333 58.100 -0.009 0.000 1.229 34 Y CB -0.682 37.783 38.460 0.009 0.000 0.980 34 Y HN 0.702 nan 8.280 nan 0.000 0.540 35 N N 0.107 118.268 118.700 -0.899 0.000 2.276 35 N HA 0.197 4.914 4.740 -0.039 0.000 0.212 35 N C 1.365 176.692 175.510 -0.304 0.000 1.127 35 N CA 0.386 53.041 53.050 -0.660 0.000 0.834 35 N CB 0.178 38.109 38.487 -0.926 0.000 1.014 35 N HN 0.631 nan 8.380 nan 0.000 0.491 36 G N -0.062 108.620 108.800 -0.198 0.000 2.205 36 G HA2 -0.355 3.582 3.960 -0.039 0.000 0.261 36 G HA3 -0.355 3.582 3.960 -0.039 0.000 0.261 36 G C -0.181 174.653 174.900 -0.110 0.000 0.980 36 G CA 0.351 45.382 45.100 -0.116 0.000 0.632 36 G HN 0.627 nan 8.290 nan 0.000 0.533 37 E N 1.097 121.205 120.200 -0.153 0.000 2.360 37 E HA 0.420 4.747 4.350 -0.039 0.000 0.269 37 E C 0.329 176.886 176.600 -0.072 0.000 1.022 37 E CA -0.268 56.060 56.400 -0.119 0.000 0.887 37 E CB 0.297 29.902 29.700 -0.158 0.000 0.990 37 E HN 0.382 nan 8.360 nan 0.000 0.426 38 K N 3.541 123.908 120.400 -0.054 0.000 2.118 38 K HA 0.340 4.636 4.320 -0.039 0.000 0.267 38 K C -0.409 176.170 176.600 -0.035 0.000 0.991 38 K CA -0.526 55.747 56.287 -0.023 0.000 0.916 38 K CB 1.444 33.929 32.500 -0.025 0.000 1.041 38 K HN 0.306 nan 8.250 nan 0.000 0.455 39 K N 1.260 121.662 120.400 0.004 0.000 2.543 39 K HA 0.210 4.506 4.320 -0.039 0.000 0.255 39 K C -1.422 175.118 176.600 -0.101 0.000 0.934 39 K CA -0.437 55.785 56.287 -0.110 0.000 0.810 39 K CB 1.961 34.342 32.500 -0.198 0.000 1.315 39 K HN 0.496 nan 8.250 nan 0.000 0.433 40 T N 3.765 118.177 114.554 -0.238 0.000 2.806 40 T HA 0.464 4.790 4.350 -0.039 0.000 0.290 40 T C -0.793 173.609 174.700 -0.496 0.000 0.966 40 T CA -0.096 61.886 62.100 -0.196 0.000 1.060 40 T CB 0.080 68.866 68.868 -0.136 0.000 0.927 40 T HN 0.254 nan 8.240 nan 0.000 0.485 41 F N 1.545 121.421 119.950 -0.123 0.000 2.538 41 F HA 0.605 5.108 4.527 -0.040 0.000 0.325 41 F C -0.539 175.284 175.800 0.039 0.000 1.066 41 F CA -1.175 56.824 58.000 -0.002 0.000 0.946 41 F CB 1.340 40.557 39.000 0.362 0.000 1.199 41 F HN 0.431 nan 8.300 nan 0.000 0.473 42 Y N -0.283 120.308 120.300 0.484 0.000 2.468 42 Y HA 0.463 4.989 4.550 -0.040 0.000 0.342 42 Y C 0.230 176.304 175.900 0.290 0.000 1.021 42 Y CA -1.740 56.502 58.100 0.237 0.000 1.079 42 Y CB 1.417 39.784 38.460 -0.155 0.000 1.226 42 Y HN 0.388 nan 8.280 nan 0.000 0.460 43 S N 3.228 119.229 115.700 0.502 0.000 2.549 43 S HA 0.348 4.795 4.470 -0.039 0.000 0.283 43 S C -0.013 174.665 174.600 0.130 0.000 1.320 43 S CA -0.523 57.871 58.200 0.324 0.000 1.058 43 S CB 0.092 63.477 63.200 0.309 0.000 0.882 43 S HN 0.442 nan 8.310 nan 0.000 0.498 44 R N 3.006 123.537 120.500 0.051 0.000 2.599 44 R HA 0.438 4.755 4.340 -0.039 0.000 0.295 44 R C -2.732 173.559 176.300 -0.015 0.000 0.963 44 R CA -2.101 53.992 56.100 -0.012 0.000 0.883 44 R CB 1.811 32.087 30.300 -0.041 0.000 1.171 44 R HN 0.407 nan 8.270 nan 0.000 0.450 45 P HA 0.075 nan 4.420 nan 0.000 0.276 45 P C -1.004 176.282 177.300 -0.023 0.000 1.244 45 P CA -0.485 62.607 63.100 -0.014 0.000 0.801 45 P CB 0.831 32.523 31.700 -0.014 0.000 1.006 46 N N 2.003 120.693 118.700 -0.016 0.000 2.776 46 N HA 0.138 4.854 4.740 -0.039 0.000 0.245 46 N C -0.239 175.244 175.510 -0.045 0.000 1.121 46 N CA -0.255 52.786 53.050 -0.014 0.000 0.852 46 N CB -0.425 38.074 38.487 0.019 0.000 1.142 46 N HN 0.196 nan 8.380 nan 0.000 0.514 47 N N 0.992 119.632 118.700 -0.101 0.000 2.184 47 N HA 0.065 4.782 4.740 -0.039 0.000 0.206 47 N C -0.502 174.671 175.510 -0.561 0.000 1.151 47 N CA 0.254 53.116 53.050 -0.314 0.000 0.878 47 N CB 0.517 38.762 38.487 -0.403 0.000 1.014 47 N HN 0.539 nan 8.380 nan 0.000 0.512 48 H N -0.071 119.010 119.070 0.018 0.000 2.651 48 H HA 0.153 4.685 4.556 -0.041 0.000 0.241 48 H C -0.809 174.573 175.328 0.090 0.000 1.225 48 H CA -0.507 55.574 56.048 0.056 0.000 0.942 48 H CB 0.264 30.053 29.762 0.046 0.000 1.996 48 H HN -0.133 nan 8.280 nan 0.000 0.600 49 D N 2.343 122.827 120.400 0.139 0.000 2.689 49 D HA -0.197 4.420 4.640 -0.039 0.000 0.237 49 D C -0.169 176.269 176.300 0.231 0.000 1.148 49 D CA 0.867 54.973 54.000 0.176 0.000 0.656 49 D CB -1.150 39.770 40.800 0.200 0.000 1.050 49 D HN 0.820 nan 8.370 nan 0.000 0.426 50 N N -1.118 117.617 118.700 0.059 0.000 2.389 50 N HA 0.273 4.989 4.740 -0.039 0.000 0.260 50 N C 1.416 176.680 175.510 -0.410 0.000 1.191 50 N CA 0.171 53.060 53.050 -0.268 0.000 0.885 50 N CB 0.467 38.770 38.487 -0.307 0.000 1.162 50 N HN 0.186 nan 8.380 nan 0.000 0.512 51 A N 1.536 124.274 122.820 -0.136 0.000 1.940 51 A HA -0.150 4.146 4.320 -0.039 0.000 0.219 51 A C 1.898 179.345 177.584 -0.229 0.000 1.176 51 A CA 1.154 53.080 52.037 -0.185 0.000 0.631 51 A CB -1.132 17.713 19.000 -0.258 0.000 0.814 51 A HN 0.722 nan 8.150 nan 0.000 0.446 52 W N -0.442 120.800 121.300 -0.096 0.000 2.363 52 W HA -0.127 4.535 4.660 0.004 0.000 0.296 52 W C 1.464 177.930 176.519 -0.088 0.000 1.212 52 W CA 1.236 58.529 57.345 -0.087 0.000 1.260 52 W CB -1.234 28.194 29.460 -0.053 0.000 1.131 52 W HN 0.313 nan 8.180 nan 0.000 0.530 53 L N 2.649 123.097 121.223 -1.292 0.000 2.072 53 L HA -0.054 4.263 4.340 -0.039 0.000 0.205 53 L C 2.141 178.683 176.870 -0.547 0.000 1.079 53 L CA 1.989 56.140 54.840 -1.148 0.000 0.752 53 L CB -1.237 39.854 42.059 -1.613 0.000 0.906 53 L HN -0.208 nan 8.230 nan 0.000 0.436 54 N N 0.397 118.831 118.700 -0.445 0.000 2.166 54 N HA -0.129 4.588 4.740 -0.039 0.000 0.186 54 N C 1.816 177.224 175.510 -0.171 0.000 1.019 54 N CA 1.482 54.387 53.050 -0.242 0.000 0.856 54 N CB -0.402 37.976 38.487 -0.181 0.000 0.993 54 N HN 0.540 nan 8.380 nan 0.000 0.426 55 A N 1.013 123.734 122.820 -0.166 0.000 1.898 55 A HA -0.012 4.285 4.320 -0.039 0.000 0.216 55 A C 2.326 179.843 177.584 -0.112 0.000 1.181 55 A CA 0.736 52.737 52.037 -0.060 0.000 0.620 55 A CB -0.581 18.407 19.000 -0.019 0.000 0.819 55 A HN 0.191 nan 8.150 nan 0.000 0.442 56 I N -0.197 120.254 120.570 -0.199 0.000 2.208 56 I HA -0.278 3.868 4.170 -0.039 0.000 0.245 56 I C 2.343 178.132 176.117 -0.547 0.000 1.097 56 I CA 1.181 62.243 61.300 -0.397 0.000 1.363 56 I CB -0.332 37.429 38.000 -0.398 0.000 1.051 56 I HN 0.297 nan 8.210 nan 0.000 0.413 57 L N -0.112 120.905 121.223 -0.343 0.000 2.083 57 L HA -0.224 4.092 4.340 -0.039 0.000 0.209 57 L C 2.738 179.444 176.870 -0.274 0.000 1.083 57 L CA 1.105 55.822 54.840 -0.204 0.000 0.752 57 L CB -0.641 41.419 42.059 0.002 0.000 0.899 57 L HN 0.316 nan 8.230 nan 0.000 0.433 58 Q N -0.337 119.314 119.800 -0.249 0.000 2.079 58 Q HA -0.185 4.131 4.340 -0.039 0.000 0.200 58 Q C 2.269 177.825 176.000 -0.741 0.000 0.974 58 Q CA 1.291 56.840 55.803 -0.423 0.000 0.840 58 Q CB -0.505 27.940 28.738 -0.488 0.000 0.898 58 Q HN 0.375 nan 8.270 nan 0.000 0.430 59 L N 0.094 120.971 121.223 -0.578 0.000 2.017 59 L HA -0.123 4.193 4.340 -0.039 0.000 0.208 59 L C 2.045 179.001 176.870 0.142 0.000 1.073 59 L CA 1.657 56.383 54.840 -0.189 0.000 0.745 59 L CB -0.711 41.398 42.059 0.083 0.000 0.894 59 L HN -0.018 nan 8.230 nan 0.000 0.432 60 F N 0.237 120.114 119.950 -0.121 0.000 2.171 60 F HA -0.149 4.354 4.527 -0.039 0.000 0.300 60 F C 2.776 178.476 175.800 -0.167 0.000 1.090 60 F CA 1.458 59.407 58.000 -0.086 0.000 1.293 60 F CB -1.069 37.902 39.000 -0.049 0.000 1.013 60 F HN 0.208 nan 8.300 nan 0.000 0.486 61 R N -0.158 120.239 120.500 -0.171 0.000 2.073 61 R HA -0.243 4.074 4.340 -0.039 0.000 0.234 61 R C 2.191 178.409 176.300 -0.137 0.000 1.134 61 R CA 1.619 57.478 56.100 -0.401 0.000 0.952 61 R CB -1.606 28.185 30.300 -0.849 0.000 0.850 61 R HN 0.311 nan 8.270 nan 0.000 0.433 62 Y N 0.323 120.607 120.300 -0.026 0.000 2.165 62 Y HA -0.163 4.365 4.550 -0.037 0.000 0.286 62 Y C 1.768 177.758 175.900 0.150 0.000 1.155 62 Y CA 2.073 60.299 58.100 0.209 0.000 1.164 62 Y CB 0.023 38.699 38.460 0.359 0.000 0.978 62 Y HN 0.040 nan 8.280 nan 0.000 0.513 63 V N -2.272 117.824 119.914 0.303 0.000 3.633 63 V HA 0.171 4.268 4.120 -0.039 0.000 0.283 63 V C 0.303 176.430 176.094 0.054 0.000 1.305 63 V CA 0.639 63.052 62.300 0.188 0.000 1.153 63 V CB -0.744 31.218 31.823 0.232 0.000 0.950 63 V HN 0.441 nan 8.190 nan 0.000 0.432 64 E N 0.250 120.446 120.200 -0.007 0.000 2.416 64 E HA -0.238 4.088 4.350 -0.039 0.000 0.249 64 E C 0.167 176.728 176.600 -0.064 0.000 1.124 64 E CA 0.905 57.269 56.400 -0.059 0.000 0.732 64 E CB -0.997 28.661 29.700 -0.070 0.000 1.286 64 E HN 0.880 nan 8.360 nan 0.000 0.394 65 E N 1.001 121.152 120.200 -0.082 0.000 2.257 65 E HA 0.128 4.454 4.350 -0.039 0.000 0.278 65 E C -1.678 174.848 176.600 -0.123 0.000 1.049 65 E CA -1.938 54.348 56.400 -0.190 0.000 0.876 65 E CB 0.878 30.223 29.700 -0.591 0.000 1.035 65 E HN -0.110 nan 8.360 nan 0.000 0.419 66 P HA -0.022 nan 4.420 nan 0.000 0.225 66 P C 0.976 178.322 177.300 0.078 0.000 1.156 66 P CA 0.305 63.401 63.100 -0.007 0.000 0.787 66 P CB -0.058 31.624 31.700 -0.031 0.000 0.802 67 F N 0.252 120.122 119.950 -0.134 0.000 2.063 67 F HA -0.225 4.281 4.527 -0.036 0.000 0.297 67 F C 1.195 177.027 175.800 0.054 0.000 1.099 67 F CA 1.788 59.718 58.000 -0.117 0.000 1.220 67 F CB -0.476 38.321 39.000 -0.339 0.000 0.972 67 F HN -0.196 nan 8.300 nan 0.000 0.487 68 F N 0.882 120.941 119.950 0.182 0.000 2.850 68 F HA 0.186 4.687 4.527 -0.044 0.000 0.306 68 F C 1.371 177.021 175.800 -0.250 0.000 1.162 68 F CA -0.747 57.122 58.000 -0.217 0.000 1.327 68 F CB -0.826 38.120 39.000 -0.090 0.000 0.953 68 F HN 0.058 nan 8.300 nan 0.000 0.507 69 D N -0.706 119.778 120.400 0.140 0.000 2.218 69 D HA -0.246 4.370 4.640 -0.039 0.000 0.204 69 D C 2.052 178.433 176.300 0.135 0.000 0.976 69 D CA 0.995 55.082 54.000 0.146 0.000 0.853 69 D CB -0.962 39.920 40.800 0.137 0.000 0.939 69 D HN 0.519 nan 8.370 nan 0.000 0.481 70 W N 1.127 122.500 121.300 0.122 0.000 2.465 70 W HA 0.011 4.647 4.660 -0.040 0.000 0.268 70 W C 1.242 177.797 176.519 0.060 0.000 1.242 70 W CA 0.318 57.706 57.345 0.071 0.000 1.248 70 W CB -1.007 28.473 29.460 0.034 0.000 1.118 70 W HN -0.102 nan 8.180 nan 0.000 0.587 71 V N 0.792 120.257 119.914 -0.748 0.000 2.346 71 V HA -0.281 3.816 4.120 -0.039 0.000 0.244 71 V C 2.292 178.239 176.094 -0.244 0.000 1.037 71 V CA 1.871 63.748 62.300 -0.704 0.000 1.029 71 V CB -1.349 29.801 31.823 -1.121 0.000 0.663 71 V HN 0.031 nan 8.190 nan 0.000 0.454 72 Y N 1.202 121.368 120.300 -0.223 0.000 2.181 72 Y HA -0.179 4.347 4.550 -0.040 0.000 0.288 72 Y C 2.525 178.454 175.900 0.049 0.000 1.146 72 Y CA 1.867 59.941 58.100 -0.044 0.000 1.164 72 Y CB -0.030 38.444 38.460 0.024 0.000 0.982 72 Y HN 0.196 nan 8.280 nan 0.000 0.515 73 S N -0.813 114.964 115.700 0.127 0.000 2.631 73 S HA 0.042 4.489 4.470 -0.039 0.000 0.217 73 S C 0.576 175.151 174.600 -0.040 0.000 0.958 73 S CA 0.180 58.414 58.200 0.057 0.000 0.920 73 S CB -0.282 63.004 63.200 0.143 0.000 0.776 73 S HN 0.271 nan 8.310 nan 0.000 0.517 74 S N 2.178 117.846 115.700 -0.054 0.000 2.548 74 S HA 0.256 4.702 4.470 -0.039 0.000 0.277 74 S C -1.875 172.665 174.600 -0.100 0.000 1.315 74 S CA -1.397 56.780 58.200 -0.039 0.000 1.050 74 S CB 0.814 64.013 63.200 -0.001 0.000 0.918 74 S HN 0.040 nan 8.310 nan 0.000 0.497 75 P HA 0.126 nan 4.420 nan 0.000 0.237 75 P C -0.305 176.950 177.300 -0.074 0.000 1.178 75 P CA 0.634 63.675 63.100 -0.097 0.000 0.766 75 P CB 0.190 31.849 31.700 -0.068 0.000 0.876 76 E N -0.509 119.660 120.200 -0.052 0.000 2.249 76 E HA 0.215 4.542 4.350 -0.039 0.000 0.263 76 E C -0.452 176.119 176.600 -0.048 0.000 0.950 76 E CA -0.989 55.391 56.400 -0.035 0.000 0.827 76 E CB 1.057 30.753 29.700 -0.006 0.000 1.220 76 E HN -0.077 nan 8.360 nan 0.000 0.411 77 N N 1.909 120.588 118.700 -0.035 0.000 2.439 77 N HA 0.083 4.799 4.740 -0.039 0.000 0.243 77 N C 0.031 175.512 175.510 -0.048 0.000 1.088 77 N CA -0.111 52.912 53.050 -0.045 0.000 0.940 77 N CB 0.275 38.758 38.487 -0.006 0.000 1.180 77 N HN 0.347 nan 8.380 nan 0.000 0.505 78 L N 3.013 124.178 121.223 -0.095 0.000 2.685 78 L HA 0.081 4.398 4.340 -0.039 0.000 0.233 78 L C 1.694 178.453 176.870 -0.186 0.000 1.173 78 L CA -0.063 54.721 54.840 -0.092 0.000 0.961 78 L CB -0.228 41.800 42.059 -0.050 0.000 1.217 78 L HN 0.606 nan 8.230 nan 0.000 0.478 79 T N 0.766 115.196 114.554 -0.207 0.000 2.653 79 T HA -0.239 4.087 4.350 -0.039 0.000 0.268 79 T C 1.973 176.503 174.700 -0.282 0.000 1.035 79 T CA 1.614 63.552 62.100 -0.271 0.000 1.154 79 T CB -0.157 68.596 68.868 -0.191 0.000 0.862 79 T HN 0.300 nan 8.240 nan 0.000 0.441 80 L N 0.574 121.619 121.223 -0.296 0.000 2.083 80 L HA -0.128 4.188 4.340 -0.039 0.000 0.209 80 L C 2.738 179.565 176.870 -0.071 0.000 1.083 80 L CA 1.466 56.168 54.840 -0.230 0.000 0.752 80 L CB -0.597 41.347 42.059 -0.191 0.000 0.899 80 L HN 0.409 nan 8.230 nan 0.000 0.433 81 E N 0.132 120.324 120.200 -0.014 0.000 2.106 81 E HA -0.175 4.151 4.350 -0.039 0.000 0.192 81 E C 2.322 179.004 176.600 0.137 0.000 0.984 81 E CA 1.042 57.506 56.400 0.107 0.000 0.806 81 E CB -0.163 29.667 29.700 0.216 0.000 0.750 81 E HN 0.497 nan 8.360 nan 0.000 0.458 82 A N 1.552 124.349 122.820 -0.038 0.000 1.902 82 A HA -0.169 4.128 4.320 -0.039 0.000 0.217 82 A C 2.217 179.818 177.584 0.029 0.000 1.181 82 A CA 1.054 52.980 52.037 -0.185 0.000 0.623 82 A CB -0.612 17.925 19.000 -0.772 0.000 0.818 82 A HN 0.122 nan 8.150 nan 0.000 0.443 83 I N -0.511 120.037 120.570 -0.037 0.000 2.163 83 I HA -0.291 3.855 4.170 -0.039 0.000 0.243 83 I C 2.547 178.716 176.117 0.087 0.000 1.085 83 I CA 1.995 63.317 61.300 0.036 0.000 1.347 83 I CB -0.201 37.694 38.000 -0.174 0.000 1.044 83 I HN 0.379 nan 8.210 nan 0.000 0.408 84 K N 1.124 121.577 120.400 0.087 0.000 2.063 84 K HA -0.279 4.018 4.320 -0.039 0.000 0.208 84 K C 2.178 178.889 176.600 0.185 0.000 1.048 84 K CA 1.799 58.176 56.287 0.150 0.000 0.928 84 K CB -0.292 32.296 32.500 0.147 0.000 0.713 84 K HN 0.316 nan 8.250 nan 0.000 0.442 85 Q N 0.089 120.031 119.800 0.237 0.000 2.079 85 Q HA -0.118 4.198 4.340 -0.039 0.000 0.200 85 Q C 2.051 178.239 176.000 0.315 0.000 0.974 85 Q CA 1.471 57.448 55.803 0.290 0.000 0.840 85 Q CB -0.067 28.917 28.738 0.410 0.000 0.898 85 Q HN 0.433 nan 8.270 nan 0.000 0.430 86 L N 0.496 121.940 121.223 0.369 0.000 2.093 86 L HA -0.168 4.148 4.340 -0.039 0.000 0.208 86 L C 2.308 179.309 176.870 0.218 0.000 1.085 86 L CA 1.260 56.309 54.840 0.349 0.000 0.755 86 L CB -0.337 41.987 42.059 0.441 0.000 0.904 86 L HN 0.312 nan 8.230 nan 0.000 0.435 87 E N 0.004 120.313 120.200 0.182 0.000 2.077 87 E HA -0.233 4.094 4.350 -0.039 0.000 0.193 87 E C 1.680 178.355 176.600 0.125 0.000 0.989 87 E CA 1.333 57.812 56.400 0.131 0.000 0.800 87 E CB -0.059 29.723 29.700 0.138 0.000 0.746 87 E HN 0.451 nan 8.360 nan 0.000 0.452 88 D N 0.498 120.983 120.400 0.141 0.000 2.144 88 D HA -0.108 4.509 4.640 -0.039 0.000 0.199 88 D C 1.924 178.296 176.300 0.121 0.000 0.984 88 D CA 0.832 54.905 54.000 0.122 0.000 0.834 88 D CB -0.011 40.863 40.800 0.124 0.000 0.955 88 D HN 0.161 nan 8.370 nan 0.000 0.465 89 L N 0.030 121.341 121.223 0.146 0.000 2.270 89 L HA -0.002 4.315 4.340 -0.039 0.000 0.210 89 L C 2.224 179.163 176.870 0.115 0.000 1.104 89 L CA 1.215 56.138 54.840 0.139 0.000 0.804 89 L CB -0.110 42.047 42.059 0.164 0.000 0.937 89 L HN 0.108 nan 8.230 nan 0.000 0.450 90 T N -5.189 109.430 114.554 0.107 0.000 2.990 90 T HA 0.232 4.559 4.350 -0.039 0.000 0.250 90 T C 1.481 176.219 174.700 0.063 0.000 1.041 90 T CA 0.523 62.673 62.100 0.083 0.000 1.010 90 T CB 0.795 69.706 68.868 0.071 0.000 1.003 90 T HN 0.323 nan 8.240 nan 0.000 0.499 91 G N 1.507 110.345 108.800 0.062 0.000 2.148 91 G HA2 -0.196 3.741 3.960 -0.039 0.000 0.254 91 G HA3 -0.196 3.741 3.960 -0.039 0.000 0.254 91 G C -0.121 174.798 174.900 0.031 0.000 0.981 91 G CA 0.402 45.531 45.100 0.048 0.000 0.670 91 G HN 0.654 nan 8.290 nan 0.000 0.528 92 L N -0.110 121.127 121.223 0.022 0.000 2.344 92 L HA 0.659 4.975 4.340 -0.039 0.000 0.272 92 L C 0.379 177.249 176.870 -0.000 0.000 1.035 92 L CA -1.100 53.732 54.840 -0.013 0.000 0.807 92 L CB 1.437 43.458 42.059 -0.064 0.000 1.237 92 L HN -0.005 nan 8.230 nan 0.000 0.442 93 E N 2.365 122.559 120.200 -0.009 0.000 2.146 93 E HA 0.297 4.624 4.350 -0.039 0.000 0.282 93 E C -0.552 176.037 176.600 -0.019 0.000 0.989 93 E CA -0.140 56.283 56.400 0.039 0.000 0.799 93 E CB 1.302 31.030 29.700 0.047 0.000 1.088 93 E HN 0.503 nan 8.360 nan 0.000 0.397 94 L N 4.344 125.576 121.223 0.014 0.000 3.267 94 L HA 0.225 4.542 4.340 -0.039 0.000 0.289 94 L C 0.647 177.537 176.870 0.034 0.000 1.260 94 L CA -0.143 54.644 54.840 -0.089 0.000 1.034 94 L CB 0.079 42.066 42.059 -0.120 0.000 1.413 94 L HN 0.492 nan 8.230 nan 0.000 0.594 95 H N 0.039 119.180 119.070 0.119 0.000 2.551 95 H HA 0.135 4.667 4.556 -0.041 0.000 0.266 95 H C 0.301 175.731 175.328 0.171 0.000 0.964 95 H CA 0.677 56.820 56.048 0.159 0.000 1.180 95 H CB 0.537 30.365 29.762 0.110 0.000 1.408 95 H HN 0.278 nan 8.280 nan 0.000 0.563 96 E N 0.262 120.590 120.200 0.213 0.000 4.044 96 E HA 0.372 4.699 4.350 -0.039 0.000 0.216 96 E C -0.205 176.467 176.600 0.119 0.000 1.104 96 E CA -0.168 56.331 56.400 0.165 0.000 1.383 96 E CB 1.150 30.919 29.700 0.116 0.000 1.195 96 E HN 0.428 nan 8.360 nan 0.000 0.442 97 G N -0.061 108.852 108.800 0.187 0.000 2.663 97 G HA2 0.210 4.147 3.960 -0.039 0.000 0.686 97 G HA3 0.210 4.147 3.960 -0.039 0.000 0.686 97 G C -0.238 174.380 174.900 -0.470 0.000 1.288 97 G CA -0.688 44.455 45.100 0.072 0.000 0.836 97 G HN 0.572 nan 8.290 nan 0.000 0.584 98 G N -0.472 107.798 108.800 -0.883 0.000 2.601 98 G HA2 0.873 4.809 3.960 -0.039 0.000 0.291 98 G HA3 0.873 4.809 3.960 -0.039 0.000 0.291 98 G C -3.357 171.174 174.900 -0.614 0.000 1.456 98 G CA -0.006 44.423 45.100 -1.119 0.000 0.804 98 G HN 0.919 nan 8.290 nan 0.000 0.499 99 P HA 0.315 nan 4.420 nan 0.000 0.285 99 P C -2.028 175.227 177.300 -0.075 0.000 1.448 99 P CA -1.715 61.291 63.100 -0.158 0.000 0.953 99 P CB 2.451 34.078 31.700 -0.122 0.000 1.175 100 P HA -0.215 nan 4.420 nan 0.000 0.215 100 P C 1.311 178.653 177.300 0.070 0.000 1.153 100 P CA 1.497 64.675 63.100 0.130 0.000 0.853 100 P CB -0.059 31.727 31.700 0.144 0.000 0.788 101 A N -0.306 122.531 122.820 0.029 0.000 1.930 101 A HA -0.141 4.156 4.320 -0.039 0.000 0.217 101 A C 2.260 179.891 177.584 0.079 0.000 1.175 101 A CA 1.432 53.488 52.037 0.032 0.000 0.627 101 A CB -1.553 17.436 19.000 -0.019 0.000 0.815 101 A HN 0.188 nan 8.150 nan 0.000 0.443 102 L N -0.101 121.150 121.223 0.046 0.000 2.027 102 L HA -0.071 4.245 4.340 -0.039 0.000 0.206 102 L C 2.388 179.331 176.870 0.121 0.000 1.074 102 L CA 1.797 56.684 54.840 0.079 0.000 0.745 102 L CB -0.638 41.425 42.059 0.008 0.000 0.898 102 L HN 0.144 nan 8.230 nan 0.000 0.433 103 V N 0.086 120.041 119.914 0.068 0.000 2.252 103 V HA -0.361 3.736 4.120 -0.039 0.000 0.249 103 V C 2.550 178.710 176.094 0.111 0.000 1.056 103 V CA 2.470 64.823 62.300 0.089 0.000 1.022 103 V CB -0.555 31.344 31.823 0.126 0.000 0.641 103 V HN 0.442 nan 8.190 nan 0.000 0.445 104 I N -1.245 119.400 120.570 0.125 0.000 2.226 104 I HA -0.299 3.848 4.170 -0.039 0.000 0.245 104 I C 2.381 178.561 176.117 0.104 0.000 1.100 104 I CA 1.972 63.343 61.300 0.119 0.000 1.374 104 I CB -0.358 37.729 38.000 0.145 0.000 1.057 104 I HN 0.516 nan 8.210 nan 0.000 0.413 105 W N 2.035 123.325 121.300 -0.017 0.000 2.355 105 W HA -0.232 4.406 4.660 -0.036 0.000 0.309 105 W C 2.061 178.582 176.519 0.004 0.000 1.206 105 W CA 1.486 58.822 57.345 -0.016 0.000 1.284 105 W CB -0.283 29.168 29.460 -0.015 0.000 1.145 105 W HN 0.201 nan 8.180 nan 0.000 0.502 106 N N 0.985 119.765 118.700 0.133 0.000 2.459 106 N HA -0.123 4.593 4.740 -0.039 0.000 0.181 106 N C 1.429 176.944 175.510 0.009 0.000 1.046 106 N CA 1.769 54.862 53.050 0.072 0.000 0.904 106 N CB -0.548 38.007 38.487 0.113 0.000 0.964 106 N HN 0.489 nan 8.380 nan 0.000 0.444 107 I N -2.061 118.436 120.570 -0.122 0.000 4.025 107 I HA 0.184 4.330 4.170 -0.039 0.000 0.336 107 I C 1.560 177.336 176.117 -0.569 0.000 1.390 107 I CA -0.266 60.819 61.300 -0.359 0.000 1.099 107 I CB 0.146 37.911 38.000 -0.392 0.000 1.049 107 I HN -0.119 nan 8.210 nan 0.000 0.394 108 K N 2.277 122.441 120.400 -0.393 0.000 2.127 108 K HA -0.267 4.030 4.320 -0.039 0.000 0.208 108 K C 1.838 178.208 176.600 -0.384 0.000 1.047 108 K CA 2.290 58.346 56.287 -0.386 0.000 0.927 108 K CB -1.025 31.212 32.500 -0.438 0.000 0.716 108 K HN 0.652 nan 8.250 nan 0.000 0.450 109 H N 0.732 119.636 119.070 -0.278 0.000 2.545 109 H HA 0.031 4.561 4.556 -0.044 0.000 0.282 109 H C 1.586 176.816 175.328 -0.162 0.000 1.020 109 H CA 0.694 56.619 56.048 -0.204 0.000 1.243 109 H CB -0.270 29.391 29.762 -0.168 0.000 1.377 109 H HN 0.274 nan 8.280 nan 0.000 0.581 110 L N 0.777 121.601 121.223 -0.665 0.000 2.607 110 L HA 0.253 4.570 4.340 -0.039 0.000 0.228 110 L C 0.386 177.075 176.870 -0.302 0.000 1.123 110 L CA -0.032 54.572 54.840 -0.393 0.000 0.890 110 L CB 0.242 42.051 42.059 -0.416 0.000 1.103 110 L HN 0.047 nan 8.230 nan 0.000 0.468 111 L N -1.426 119.571 121.223 -0.378 0.000 2.334 111 L HA 0.227 4.543 4.340 -0.039 0.000 0.275 111 L C 1.301 178.063 176.870 -0.180 0.000 1.036 111 L CA -0.527 54.116 54.840 -0.328 0.000 0.807 111 L CB 1.345 43.132 42.059 -0.453 0.000 1.231 111 L HN -0.031 nan 8.230 nan 0.000 0.438 112 H N 0.733 119.684 119.070 -0.199 0.000 2.363 112 H HA -0.022 4.510 4.556 -0.039 0.000 0.301 112 H C 0.381 175.624 175.328 -0.141 0.000 1.074 112 H CA 0.976 56.943 56.048 -0.136 0.000 1.354 112 H CB 0.319 30.014 29.762 -0.111 0.000 1.397 112 H HN 0.593 nan 8.280 nan 0.000 0.516 113 T N 1.041 115.470 114.554 -0.209 0.000 2.916 113 T HA 0.296 4.623 4.350 -0.039 0.000 0.303 113 T C 0.560 175.132 174.700 -0.214 0.000 1.025 113 T CA 0.181 62.155 62.100 -0.209 0.000 1.142 113 T CB 0.978 69.759 68.868 -0.145 0.000 0.947 113 T HN 0.563 nan 8.240 nan 0.000 0.544 114 G N 2.868 111.559 108.800 -0.181 0.000 2.378 114 G HA2 0.472 4.408 3.960 -0.039 0.000 0.255 114 G HA3 0.472 4.408 3.960 -0.039 0.000 0.255 114 G C -0.434 174.400 174.900 -0.109 0.000 1.270 114 G CA -0.521 44.492 45.100 -0.144 0.000 0.876 114 G HN 0.601 nan 8.290 nan 0.000 0.521 115 I N 2.130 122.630 120.570 -0.116 0.000 2.433 115 I HA 0.591 4.738 4.170 -0.039 0.000 0.292 115 I C 0.756 176.872 176.117 -0.001 0.000 1.001 115 I CA -0.483 60.776 61.300 -0.067 0.000 1.119 115 I CB 1.009 38.947 38.000 -0.103 0.000 1.289 115 I HN 0.606 nan 8.210 nan 0.000 0.438 116 G N 4.186 113.030 108.800 0.073 0.000 3.243 116 G HA2 0.787 4.723 3.960 -0.039 0.000 0.248 116 G HA3 0.787 4.723 3.960 -0.039 0.000 0.248 116 G C -0.752 174.259 174.900 0.184 0.000 1.267 116 G CA -0.242 44.951 45.100 0.156 0.000 0.906 116 G HN 0.577 nan 8.290 nan 0.000 0.592 117 T N -3.712 110.902 114.554 0.101 0.000 2.888 117 T HA 0.614 4.941 4.350 -0.039 0.000 0.288 117 T C 1.435 176.171 174.700 0.061 0.000 1.063 117 T CA 0.543 62.657 62.100 0.023 0.000 1.010 117 T CB 1.495 70.356 68.868 -0.012 0.000 1.214 117 T HN 1.198 nan 8.240 nan 0.000 0.533 118 A N 0.885 123.793 122.820 0.147 0.000 1.933 118 A HA 0.014 4.310 4.320 -0.039 0.000 0.218 118 A C 2.391 180.076 177.584 0.168 0.000 1.175 118 A CA 2.057 54.272 52.037 0.297 0.000 0.628 118 A CB -1.423 17.766 19.000 0.315 0.000 0.814 118 A HN 0.812 nan 8.150 nan 0.000 0.444 119 S N -0.664 115.095 115.700 0.099 0.000 2.387 119 S HA 0.023 4.469 4.470 -0.039 0.000 0.226 119 S C 1.019 175.661 174.600 0.071 0.000 1.026 119 S CA 0.608 58.851 58.200 0.071 0.000 0.972 119 S CB -0.001 63.225 63.200 0.043 0.000 0.814 119 S HN 0.563 nan 8.310 nan 0.000 0.477 120 R N 1.518 122.062 120.500 0.073 0.000 2.564 120 R HA 0.314 4.631 4.340 -0.039 0.000 0.282 120 R C -3.164 173.180 176.300 0.073 0.000 1.573 120 R CA -1.690 54.454 56.100 0.072 0.000 1.588 120 R CB 1.122 31.468 30.300 0.077 0.000 1.154 120 R HN 0.203 nan 8.270 nan 0.000 0.606 121 P HA 0.080 nan 4.420 nan 0.000 0.269 121 P C -0.190 177.128 177.300 0.031 0.000 1.215 121 P CA 0.026 63.157 63.100 0.052 0.000 0.780 121 P CB 1.217 32.972 31.700 0.093 0.000 0.898 122 S N -0.420 115.278 115.700 -0.004 0.000 2.998 122 S HA 0.190 4.637 4.470 -0.039 0.000 0.321 122 S C 1.079 175.666 174.600 -0.021 0.000 1.171 122 S CA -0.507 57.687 58.200 -0.010 0.000 0.882 122 S CB 0.408 63.593 63.200 -0.026 0.000 1.301 122 S HN 0.484 nan 8.310 nan 0.000 0.629 123 E N -0.288 119.899 120.200 -0.022 0.000 2.077 123 E HA -0.016 4.310 4.350 -0.039 0.000 0.193 123 E C -0.218 176.361 176.600 -0.035 0.000 0.989 123 E CA 1.164 57.564 56.400 -0.000 0.000 0.800 123 E CB 0.117 29.822 29.700 0.008 0.000 0.746 123 E HN 0.333 nan 8.360 nan 0.000 0.452 124 V N 0.276 120.142 119.914 -0.080 0.000 2.680 124 V HA 0.276 4.372 4.120 -0.039 0.000 0.309 124 V C -0.579 175.365 176.094 -0.249 0.000 1.052 124 V CA -0.884 61.330 62.300 -0.143 0.000 0.908 124 V CB 1.783 33.579 31.823 -0.046 0.000 1.001 124 V HN 0.227 nan 8.190 nan 0.000 0.431 125 C N 3.716 122.687 119.300 -0.547 0.000 2.455 125 C HA 0.721 5.158 4.460 -0.039 0.000 0.320 125 C C 0.072 174.752 174.990 -0.516 0.000 1.226 125 C CA -0.911 57.727 59.018 -0.633 0.000 1.569 125 C CB 1.382 28.407 27.740 -1.193 0.000 2.200 125 C HN 0.790 nan 8.230 nan 0.000 0.491 126 V N 2.120 121.924 119.914 -0.183 0.000 2.539 126 V HA 0.743 4.839 4.120 -0.039 0.000 0.292 126 V C 0.269 176.335 176.094 -0.047 0.000 1.045 126 V CA -0.505 61.736 62.300 -0.098 0.000 0.945 126 V CB 1.001 32.802 31.823 -0.037 0.000 0.993 126 V HN 0.855 nan 8.190 nan 0.000 0.464 127 V N 1.929 121.860 119.914 0.030 0.000 2.715 127 V HA 0.462 4.559 4.120 -0.039 0.000 0.299 127 V C 0.514 176.592 176.094 -0.026 0.000 1.054 127 V CA 0.509 62.866 62.300 0.095 0.000 1.077 127 V CB 0.923 32.787 31.823 0.069 0.000 0.972 127 V HN 1.113 nan 8.190 nan 0.000 0.484 128 D N 0.928 121.322 120.400 -0.010 0.000 2.563 128 D HA 0.337 4.953 4.640 -0.039 0.000 0.237 128 D C 1.098 177.372 176.300 -0.043 0.000 1.282 128 D CA 0.267 54.224 54.000 -0.071 0.000 0.816 128 D CB 0.336 41.086 40.800 -0.084 0.000 1.066 128 D HN 1.516 nan 8.370 nan 0.000 0.501 129 G N -0.210 108.577 108.800 -0.020 0.000 2.176 129 G HA2 -0.259 3.677 3.960 -0.039 0.000 0.232 129 G HA3 -0.259 3.677 3.960 -0.039 0.000 0.232 129 G C 0.504 175.400 174.900 -0.006 0.000 0.986 129 G CA 0.167 45.257 45.100 -0.018 0.000 0.643 129 G HN 0.440 nan 8.290 nan 0.000 0.522 130 T N 1.365 115.925 114.554 0.009 0.000 2.856 130 T HA 0.355 4.681 4.350 -0.039 0.000 0.306 130 T C 0.158 174.859 174.700 0.002 0.000 1.062 130 T CA 0.378 62.487 62.100 0.015 0.000 1.083 130 T CB 1.150 70.045 68.868 0.044 0.000 0.984 130 T HN 0.291 nan 8.240 nan 0.000 0.542 131 D N 2.441 122.837 120.400 -0.006 0.000 2.339 131 D HA 0.079 4.696 4.640 -0.039 0.000 0.256 131 D C -0.487 175.793 176.300 -0.034 0.000 1.214 131 D CA -0.232 53.757 54.000 -0.019 0.000 0.877 131 D CB 0.362 41.152 40.800 -0.018 0.000 1.111 131 D HN 0.151 nan 8.370 nan 0.000 0.478 132 M N 2.027 121.600 119.600 -0.044 0.000 2.404 132 M HA 0.230 4.686 4.480 -0.039 0.000 0.338 132 M C 0.131 176.395 176.300 -0.059 0.000 1.150 132 M CA -0.846 54.415 55.300 -0.066 0.000 1.016 132 M CB 1.247 33.805 32.600 -0.070 0.000 1.672 132 M HN 0.275 nan 8.290 nan 0.000 0.448 133 S N 1.203 116.834 115.700 -0.116 0.000 2.542 133 S HA 0.487 4.934 4.470 -0.039 0.000 0.293 133 S C 0.592 174.935 174.600 -0.429 0.000 1.089 133 S CA -0.667 57.421 58.200 -0.187 0.000 0.961 133 S CB 1.273 64.376 63.200 -0.162 0.000 1.062 133 S HN 0.702 nan 8.310 nan 0.000 0.483 134 L N 4.453 125.414 121.223 -0.436 0.000 2.081 134 L HA 0.024 4.340 4.340 -0.039 0.000 0.212 134 L C 2.476 178.951 176.870 -0.658 0.000 1.080 134 L CA 2.737 57.171 54.840 -0.676 0.000 0.754 134 L CB -0.940 40.847 42.059 -0.454 0.000 0.893 134 L HN 0.932 nan 8.230 nan 0.000 0.433 135 A N -1.466 121.140 122.820 -0.356 0.000 2.172 135 A HA -0.150 4.147 4.320 -0.039 0.000 0.216 135 A C 1.716 179.212 177.584 -0.146 0.000 1.154 135 A CA 1.399 53.320 52.037 -0.193 0.000 0.701 135 A CB -0.649 18.262 19.000 -0.150 0.000 0.789 135 A HN 0.528 nan 8.150 nan 0.000 0.465 136 D N -0.892 119.306 120.400 -0.336 0.000 2.347 136 D HA 0.141 4.757 4.640 -0.039 0.000 0.215 136 D C 0.121 176.502 176.300 0.136 0.000 0.976 136 D CA 0.843 54.773 54.000 -0.116 0.000 0.884 136 D CB -0.024 40.671 40.800 -0.174 0.000 0.915 136 D HN 0.584 nan 8.370 nan 0.000 0.526 137 F N -2.471 117.669 119.950 0.317 0.000 2.686 137 F HA 0.391 4.898 4.527 -0.033 0.000 0.311 137 F C 0.460 176.346 175.800 0.144 0.000 1.128 137 F CA -1.293 56.797 58.000 0.150 0.000 0.946 137 F CB 0.511 39.620 39.000 0.183 0.000 1.336 137 F HN -0.182 nan 8.300 nan 0.000 0.457 138 H N -0.273 118.749 119.070 -0.080 0.000 2.652 138 H HA 0.875 5.409 4.556 -0.037 0.000 0.274 138 H C -0.169 175.092 175.328 -0.111 0.000 1.021 138 H CA 0.009 55.920 56.048 -0.228 0.000 1.187 138 H CB 0.378 29.668 29.762 -0.787 0.000 1.505 138 H HN 0.906 nan 8.280 nan 0.000 0.530 139 A N -0.249 122.593 122.820 0.037 0.000 2.601 139 A HA 0.757 5.053 4.320 -0.039 0.000 0.291 139 A C -0.472 177.078 177.584 -0.055 0.000 1.075 139 A CA -0.361 51.587 52.037 -0.149 0.000 0.671 139 A CB 1.058 19.563 19.000 -0.825 0.000 1.277 139 A HN 0.808 nan 8.150 nan 0.000 0.417 140 G N -0.883 107.796 108.800 -0.201 0.000 2.322 140 G HA2 0.532 4.469 3.960 -0.039 0.000 0.295 140 G HA3 0.532 4.469 3.960 -0.039 0.000 0.295 140 G C -1.779 172.821 174.900 -0.500 0.000 1.369 140 G CA -0.512 44.319 45.100 -0.448 0.000 0.821 140 G HN 0.909 nan 8.290 nan 0.000 0.536 141 I N 0.365 120.583 120.570 -0.587 0.000 2.377 141 I HA 0.587 4.734 4.170 -0.039 0.000 0.293 141 I C -0.908 174.833 176.117 -0.627 0.000 0.987 141 I CA -0.529 60.591 61.300 -0.300 0.000 1.185 141 I CB 1.392 39.328 38.000 -0.106 0.000 1.341 141 I HN 0.268 nan 8.210 nan 0.000 0.455 142 F N 5.571 125.540 119.950 0.032 0.000 2.577 142 F HA 0.451 4.958 4.527 -0.034 0.000 0.318 142 F C -0.387 175.466 175.800 0.089 0.000 1.065 142 F CA -0.976 57.074 58.000 0.083 0.000 0.929 142 F CB 1.338 40.485 39.000 0.245 0.000 1.237 142 F HN 0.136 nan 8.300 nan 0.000 0.468 143 L N 2.676 124.070 121.223 0.286 0.000 2.290 143 L HA 0.372 4.688 4.340 -0.039 0.000 0.284 143 L C -0.342 176.690 176.870 0.270 0.000 1.078 143 L CA -0.248 54.710 54.840 0.197 0.000 0.815 143 L CB 0.604 42.745 42.059 0.136 0.000 1.162 143 L HN 0.591 nan 8.230 nan 0.000 0.435 144 K N 3.269 123.784 120.400 0.190 0.000 2.507 144 K HA 0.566 4.863 4.320 -0.039 0.000 0.253 144 K C 0.474 177.166 176.600 0.152 0.000 0.969 144 K CA 0.274 56.670 56.287 0.181 0.000 0.908 144 K CB 0.622 33.079 32.500 -0.070 0.000 1.127 144 K HN 0.746 nan 8.250 nan 0.000 0.437 145 G N 2.818 111.702 108.800 0.141 0.000 2.159 145 G HA2 -0.245 3.692 3.960 -0.039 0.000 0.227 145 G HA3 -0.245 3.692 3.960 -0.039 0.000 0.227 145 G C 0.248 175.200 174.900 0.088 0.000 0.986 145 G CA 0.133 45.290 45.100 0.094 0.000 0.651 145 G HN 0.645 nan 8.290 nan 0.000 0.523 146 Q N -1.752 118.110 119.800 0.102 0.000 2.305 146 Q HA -0.258 4.058 4.340 -0.039 0.000 0.203 146 Q C 1.400 177.447 176.000 0.078 0.000 0.663 146 Q CA 2.928 58.780 55.803 0.081 0.000 1.389 146 Q CB -1.768 27.005 28.738 0.058 0.000 1.566 146 Q HN 1.137 nan 8.270 nan 0.000 0.755 147 E N -1.207 119.053 120.200 0.100 0.000 2.541 147 E HA 0.178 4.505 4.350 -0.039 0.000 0.219 147 E C 0.300 177.005 176.600 0.176 0.000 0.922 147 E CA 0.012 56.477 56.400 0.108 0.000 1.095 147 E CB 0.347 30.097 29.700 0.083 0.000 1.112 147 E HN 0.367 nan 8.360 nan 0.000 0.516 148 H N 0.894 119.991 119.070 0.045 0.000 2.924 148 H HA 0.608 5.141 4.556 -0.039 0.000 0.333 148 H C -1.357 173.997 175.328 0.044 0.000 0.979 148 H CA -0.438 55.635 56.048 0.042 0.000 1.326 148 H CB 1.621 31.388 29.762 0.008 0.000 1.600 148 H HN 0.226 nan 8.280 nan 0.000 0.520 149 A N 4.144 126.839 122.820 -0.208 0.000 2.316 149 A HA 0.655 4.951 4.320 -0.039 0.000 0.284 149 A C -0.420 176.972 177.584 -0.319 0.000 1.115 149 A CA 0.103 52.051 52.037 -0.148 0.000 0.812 149 A CB 0.321 19.311 19.000 -0.017 0.000 1.064 149 A HN 0.799 nan 8.150 nan 0.000 0.489 150 V N -0.701 119.135 119.914 -0.131 0.000 3.130 150 V HA 0.848 4.945 4.120 -0.039 0.000 0.310 150 V C -0.687 175.476 176.094 0.114 0.000 1.158 150 V CA -0.968 61.263 62.300 -0.114 0.000 1.029 150 V CB 1.518 33.198 31.823 -0.239 0.000 1.057 150 V HN 0.984 nan 8.190 nan 0.000 0.436 151 F N 1.554 121.489 119.950 -0.024 0.000 2.425 151 F HA 0.929 5.431 4.527 -0.043 0.000 0.331 151 F C 0.107 176.010 175.800 0.170 0.000 1.085 151 F CA 0.011 58.053 58.000 0.069 0.000 1.028 151 F CB 1.417 40.395 39.000 -0.038 0.000 1.177 151 F HN 1.126 nan 8.300 nan 0.000 0.487 152 A N 3.518 126.013 122.820 -0.542 0.000 2.549 152 A HA 0.792 5.088 4.320 -0.039 0.000 0.297 152 A C -1.351 175.981 177.584 -0.419 0.000 1.061 152 A CA -0.186 51.751 52.037 -0.167 0.000 0.690 152 A CB 0.655 19.819 19.000 0.274 0.000 1.287 152 A HN 1.495 nan 8.150 nan 0.000 0.402 153 C N -0.560 118.588 119.300 -0.254 0.000 3.318 153 C HA 0.805 5.242 4.460 -0.039 0.000 0.322 153 C C -0.403 174.175 174.990 -0.686 0.000 1.398 153 C CA -0.817 57.892 59.018 -0.516 0.000 1.339 153 C CB 0.510 28.050 27.740 -0.333 0.000 1.668 153 C HN 0.946 nan 8.230 nan 0.000 0.462 154 V N 2.766 122.098 119.914 -0.969 0.000 2.637 154 V HA 0.566 4.663 4.120 -0.039 0.000 0.296 154 V C 0.980 176.959 176.094 -0.192 0.000 1.046 154 V CA 1.372 63.217 62.300 -0.759 0.000 1.066 154 V CB 1.049 32.580 31.823 -0.487 0.000 0.968 154 V HN 1.264 nan 8.190 nan 0.000 0.483 155 T N -0.049 114.438 114.554 -0.112 0.000 2.841 155 T HA 0.314 4.641 4.350 -0.039 0.000 0.296 155 T C 0.927 175.614 174.700 -0.022 0.000 1.166 155 T CA 0.022 62.095 62.100 -0.045 0.000 1.007 155 T CB 1.652 70.443 68.868 -0.128 0.000 1.253 155 T HN 0.672 nan 8.240 nan 0.000 0.511 156 S N 0.622 116.306 115.700 -0.027 0.000 2.500 156 S HA -0.064 4.383 4.470 -0.039 0.000 0.239 156 S C 0.950 175.561 174.600 0.020 0.000 0.989 156 S CA 0.546 58.745 58.200 -0.002 0.000 0.951 156 S CB -0.654 62.537 63.200 -0.014 0.000 0.759 156 S HN 0.703 nan 8.310 nan 0.000 0.523 157 N N 1.906 120.614 118.700 0.014 0.000 2.251 157 N HA 0.357 5.073 4.740 -0.039 0.000 0.217 157 N C 0.736 176.392 175.510 0.244 0.000 1.124 157 N CA 0.738 53.857 53.050 0.115 0.000 0.843 157 N CB 0.601 39.160 38.487 0.121 0.000 1.024 157 N HN 0.653 nan 8.380 nan 0.000 0.501 158 G N 0.389 109.300 108.800 0.184 0.000 2.663 158 G HA2 -0.218 3.719 3.960 -0.039 0.000 0.686 158 G HA3 -0.218 3.719 3.960 -0.039 0.000 0.686 158 G C -1.072 174.005 174.900 0.295 0.000 1.288 158 G CA -1.074 44.166 45.100 0.233 0.000 0.836 158 G HN 0.197 nan 8.290 nan 0.000 0.584 159 W N -0.439 120.947 121.300 0.144 0.000 2.343 159 W HA 0.470 5.106 4.660 -0.040 0.000 0.337 159 W C 0.350 177.002 176.519 0.220 0.000 1.320 159 W CA 1.023 58.434 57.345 0.111 0.000 1.290 159 W CB 0.184 29.610 29.460 -0.056 0.000 1.206 159 W HN 0.518 nan 8.180 nan 0.000 0.565 160 Y N 1.908 122.339 120.300 0.217 0.000 2.462 160 Y HA 0.618 5.144 4.550 -0.040 0.000 0.346 160 Y C 0.177 176.144 175.900 0.112 0.000 0.976 160 Y CA -1.462 56.738 58.100 0.166 0.000 1.044 160 Y CB 1.664 40.192 38.460 0.114 0.000 1.230 160 Y HN 0.402 nan 8.280 nan 0.000 0.455 161 A N 4.692 127.482 122.820 -0.051 0.000 2.324 161 A HA 0.751 5.047 4.320 -0.039 0.000 0.330 161 A C -1.081 176.265 177.584 -0.395 0.000 1.165 161 A CA -0.656 51.242 52.037 -0.231 0.000 0.813 161 A CB 0.369 19.004 19.000 -0.609 0.000 1.197 161 A HN 0.680 nan 8.150 nan 0.000 0.484 162 I N 2.359 122.767 120.570 -0.270 0.000 2.330 162 I HA 0.236 4.383 4.170 -0.039 0.000 0.286 162 I C -0.875 175.042 176.117 -0.333 0.000 1.025 162 I CA -0.261 60.755 61.300 -0.473 0.000 1.197 162 I CB 1.424 39.229 38.000 -0.324 0.000 1.358 162 I HN 0.579 nan 8.210 nan 0.000 0.467 163 D N 7.080 127.260 120.400 -0.366 0.000 2.438 163 D HA 0.188 4.804 4.640 -0.039 0.000 0.257 163 D C 0.222 176.492 176.300 -0.049 0.000 1.148 163 D CA -0.037 53.869 54.000 -0.158 0.000 0.902 163 D CB 0.656 41.402 40.800 -0.090 0.000 1.062 163 D HN 0.496 nan 8.370 nan 0.000 0.518 164 D N 2.089 122.451 120.400 -0.064 0.000 4.134 164 D HA -0.285 4.331 4.640 -0.039 0.000 0.141 164 D C 0.860 177.142 176.300 -0.030 0.000 0.779 164 D CA 1.466 55.451 54.000 -0.026 0.000 1.126 164 D CB -0.457 40.372 40.800 0.048 0.000 0.523 164 D HN 0.606 nan 8.370 nan 0.000 0.513 165 E N 1.075 121.292 120.200 0.028 0.000 2.435 165 E HA 0.016 4.342 4.350 -0.039 0.000 0.195 165 E C -0.237 176.448 176.600 0.142 0.000 1.029 165 E CA 0.387 56.835 56.400 0.080 0.000 0.865 165 E CB 0.130 29.881 29.700 0.085 0.000 0.833 165 E HN 0.303 nan 8.360 nan 0.000 0.510 166 D N 0.047 120.506 120.400 0.098 0.000 2.168 166 D HA 0.239 4.856 4.640 -0.039 0.000 0.246 166 D C -0.641 175.695 176.300 0.061 0.000 1.050 166 D CA -0.141 53.983 54.000 0.206 0.000 0.857 166 D CB 1.121 42.093 40.800 0.286 0.000 1.169 166 D HN -0.152 nan 8.370 nan 0.000 0.453 167 F N 1.717 121.762 119.950 0.158 0.000 2.482 167 F HA 0.423 4.928 4.527 -0.036 0.000 0.331 167 F C -0.201 175.677 175.800 0.131 0.000 1.115 167 F CA -0.856 57.215 58.000 0.119 0.000 0.955 167 F CB 1.133 40.307 39.000 0.290 0.000 1.136 167 F HN 0.220 nan 8.300 nan 0.000 0.452 168 Y N 0.820 121.109 120.300 -0.019 0.000 2.604 168 Y HA 0.635 5.161 4.550 -0.040 0.000 0.331 168 Y C -3.475 171.903 175.900 -0.870 0.000 1.158 168 Y CA -3.740 54.130 58.100 -0.383 0.000 1.056 168 Y CB 0.552 38.937 38.460 -0.126 0.000 1.330 168 Y HN 0.238 nan 8.280 nan 0.000 0.457 169 P HA 0.116 nan 4.420 nan 0.000 0.268 169 P C -1.311 176.098 177.300 0.181 0.000 1.204 169 P CA 0.850 63.743 63.100 -0.345 0.000 0.768 169 P CB 0.263 31.942 31.700 -0.035 0.000 0.842 170 W N 2.652 123.937 121.300 -0.024 0.000 3.889 170 W HA 0.241 4.875 4.660 -0.043 0.000 0.310 170 W C -1.567 174.951 176.519 -0.003 0.000 1.167 170 W CA -0.034 57.330 57.345 0.031 0.000 1.299 170 W CB 0.707 30.204 29.460 0.062 0.000 1.214 170 W HN 0.068 nan 8.180 nan 0.000 0.451 171 T N 8.155 122.369 114.554 -0.567 0.000 2.753 171 T HA 0.392 4.718 4.350 -0.039 0.000 0.297 171 T C -2.203 171.658 174.700 -1.398 0.000 0.981 171 T CA -0.976 60.658 62.100 -0.776 0.000 0.956 171 T CB 1.107 69.694 68.868 -0.469 0.000 0.936 171 T HN 0.179 nan 8.240 nan 0.000 0.463 172 P HA 0.184 nan 4.420 nan 0.000 0.274 172 P C -0.688 176.046 177.300 -0.944 0.000 1.237 172 P CA -0.439 61.603 63.100 -1.763 0.000 0.793 172 P CB 0.812 31.276 31.700 -2.059 0.000 0.977 173 D N 1.770 121.829 120.400 -0.568 0.000 2.295 173 D HA 0.151 4.768 4.640 -0.039 0.000 0.248 173 D C -1.698 174.516 176.300 -0.143 0.000 1.154 173 D CA -2.285 51.542 54.000 -0.288 0.000 0.857 173 D CB 0.959 41.668 40.800 -0.152 0.000 1.117 173 D HN 0.046 nan 8.370 nan 0.000 0.468 174 P HA -0.118 nan 4.420 nan 0.000 0.221 174 P C 1.262 178.614 177.300 0.086 0.000 1.145 174 P CA 0.691 63.858 63.100 0.112 0.000 0.795 174 P CB 0.246 31.981 31.700 0.059 0.000 0.775 175 S N -0.884 114.831 115.700 0.025 0.000 2.500 175 S HA -0.123 4.324 4.470 -0.039 0.000 0.239 175 S C 1.196 175.828 174.600 0.053 0.000 0.989 175 S CA 1.126 59.340 58.200 0.023 0.000 0.951 175 S CB -0.860 62.342 63.200 0.004 0.000 0.759 175 S HN 0.040 nan 8.310 nan 0.000 0.523 176 D N 0.655 121.120 120.400 0.108 0.000 2.369 176 D HA 0.202 4.819 4.640 -0.039 0.000 0.211 176 D C 0.107 176.519 176.300 0.187 0.000 1.077 176 D CA -0.010 54.089 54.000 0.164 0.000 0.842 176 D CB 0.503 41.440 40.800 0.228 0.000 0.947 176 D HN 0.254 nan 8.370 nan 0.000 0.509 177 V N 1.198 121.178 119.914 0.109 0.000 2.686 177 V HA 0.094 4.190 4.120 -0.039 0.000 0.295 177 V C 0.986 176.957 176.094 -0.205 0.000 1.055 177 V CA 0.192 62.339 62.300 -0.254 0.000 1.050 177 V CB 1.073 32.632 31.823 -0.440 0.000 0.984 177 V HN 0.031 nan 8.190 nan 0.000 0.482 178 L N 5.878 126.931 121.223 -0.283 0.000 2.653 178 L HA 0.389 4.705 4.340 -0.039 0.000 0.230 178 L C -0.369 176.426 176.870 -0.124 0.000 1.055 178 L CA 0.245 55.001 54.840 -0.139 0.000 0.880 178 L CB 0.777 42.776 42.059 -0.101 0.000 1.195 178 L HN 0.443 nan 8.230 nan 0.000 0.492 179 V N 0.329 120.109 119.914 -0.225 0.000 2.808 179 V HA 0.477 4.573 4.120 -0.039 0.000 0.308 179 V C -1.121 174.814 176.094 -0.266 0.000 1.099 179 V CA -0.704 61.482 62.300 -0.191 0.000 0.920 179 V CB 2.036 33.778 31.823 -0.135 0.000 1.014 179 V HN 0.159 nan 8.190 nan 0.000 0.425 180 F N 2.154 121.899 119.950 -0.342 0.000 2.643 180 F HA 0.937 5.438 4.527 -0.044 0.000 0.314 180 F C -1.069 174.612 175.800 -0.199 0.000 1.096 180 F CA -1.422 56.315 58.000 -0.439 0.000 0.953 180 F CB 1.886 40.451 39.000 -0.726 0.000 1.345 180 F HN 0.133 nan 8.300 nan 0.000 0.468 181 V N 3.062 122.963 119.914 -0.023 0.000 2.304 181 V HA 0.407 4.503 4.120 -0.039 0.000 0.278 181 V C -2.230 173.795 176.094 -0.114 0.000 1.018 181 V CA -1.736 60.482 62.300 -0.137 0.000 0.814 181 V CB 0.853 32.544 31.823 -0.221 0.000 1.021 181 V HN 0.649 nan 8.190 nan 0.000 0.440 182 P HA 0.150 nan 4.420 nan 0.000 0.272 182 P C -0.727 176.658 177.300 0.143 0.000 1.240 182 P CA -0.177 63.079 63.100 0.260 0.000 0.791 182 P CB 0.861 32.781 31.700 0.367 0.000 0.978 183 Y N -0.303 120.165 120.300 0.281 0.000 2.330 183 Y HA 0.055 4.582 4.550 -0.039 0.000 0.341 183 Y C 1.674 177.703 175.900 0.214 0.000 1.278 183 Y CA 0.472 58.736 58.100 0.273 0.000 1.453 183 Y CB -0.116 38.421 38.460 0.128 0.000 1.342 183 Y HN 0.319 nan 8.280 nan 0.000 0.590 184 D N 0.000 120.606 120.400 0.343 0.000 6.856 184 D HA 0.000 4.617 4.640 -0.039 0.000 0.175 184 D CA 0.000 54.142 54.000 0.237 0.000 0.868 184 D CB 0.000 40.924 40.800 0.206 0.000 0.688 184 D HN 0.000 nan 8.370 nan 0.000 0.683