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_B 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 0.000 176.196 176.300 -0.173 0.000 1.140 29 M CA 0.000 55.001 55.300 -0.498 0.000 0.988 29 M CB 0.000 31.890 32.600 -1.183 0.000 1.302 30 E N 3.784 123.926 120.200 -0.097 0.000 2.229 30 E HA 0.605 4.955 4.350 -0.001 0.000 0.283 30 E C -1.772 174.830 176.600 0.004 0.000 1.030 30 E CA -0.416 55.979 56.400 -0.009 0.000 0.836 30 E CB 1.016 30.702 29.700 -0.025 0.000 1.068 30 E HN 0.590 nan 8.360 nan 0.000 0.401 31 L N 3.102 124.403 121.223 0.130 0.000 2.334 31 L HA 0.410 4.750 4.340 -0.001 0.000 0.273 31 L C -0.142 176.770 176.870 0.069 0.000 1.013 31 L CA -0.908 53.980 54.840 0.079 0.000 0.816 31 L CB 2.195 44.357 42.059 0.172 0.000 1.278 31 L HN 0.499 nan 8.230 nan 0.000 0.431 32 T N 3.577 118.130 114.554 -0.003 0.000 2.743 32 T HA 0.512 4.861 4.350 -0.001 0.000 0.292 32 T C 0.232 174.937 174.700 0.009 0.000 0.972 32 T CA -0.400 61.695 62.100 -0.009 0.000 0.967 32 T CB 0.476 69.323 68.868 -0.035 0.000 0.926 32 T HN 0.256 nan 8.240 nan 0.000 0.459 33 L N 2.345 123.579 121.223 0.018 0.000 2.490 33 L HA 0.334 4.673 4.340 -0.001 0.000 0.245 33 L C 1.991 178.858 176.870 -0.005 0.000 1.185 33 L CA -0.940 53.938 54.840 0.063 0.000 0.813 33 L CB 0.071 42.181 42.059 0.084 0.000 1.233 33 L HN 0.738 nan 8.230 nan 0.000 0.489 34 Y N 0.935 121.235 120.300 0.001 0.000 2.256 34 Y HA -0.234 4.315 4.550 -0.001 0.000 0.288 34 Y C 1.712 177.610 175.900 -0.003 0.000 1.155 34 Y CA 1.393 59.495 58.100 0.003 0.000 1.203 34 Y CB -0.761 37.718 38.460 0.032 0.000 0.980 34 Y HN 0.722 nan 8.280 nan 0.000 0.530 35 N N 0.070 118.129 118.700 -1.068 0.000 2.276 35 N HA 0.198 4.937 4.740 -0.001 0.000 0.212 35 N C 1.396 176.692 175.510 -0.357 0.000 1.127 35 N CA 0.425 53.002 53.050 -0.788 0.000 0.834 35 N CB 0.137 38.019 38.487 -1.009 0.000 1.014 35 N HN 0.658 nan 8.380 nan 0.000 0.491 36 G N 0.279 108.934 108.800 -0.241 0.000 2.205 36 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.261 36 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.261 36 G C -0.102 174.721 174.900 -0.129 0.000 0.980 36 G CA 0.481 45.497 45.100 -0.140 0.000 0.632 36 G HN 0.815 nan 8.290 nan 0.000 0.533 37 E N 0.864 120.963 120.200 -0.168 0.000 2.373 37 E HA 0.590 4.939 4.350 -0.001 0.000 0.263 37 E C 0.114 176.660 176.600 -0.091 0.000 1.073 37 E CA -0.442 55.879 56.400 -0.132 0.000 0.894 37 E CB 0.598 30.201 29.700 -0.160 0.000 1.008 37 E HN 0.336 nan 8.360 nan 0.000 0.420 38 K N 2.309 122.664 120.400 -0.075 0.000 2.164 38 K HA 0.386 4.705 4.320 -0.001 0.000 0.258 38 K C -0.680 175.880 176.600 -0.068 0.000 0.951 38 K CA -0.898 55.361 56.287 -0.047 0.000 0.844 38 K CB 1.761 34.234 32.500 -0.045 0.000 1.099 38 K HN 0.430 nan 8.250 nan 0.000 0.435 39 K N 1.259 121.637 120.400 -0.035 0.000 2.525 39 K HA 0.256 4.576 4.320 -0.001 0.000 0.254 39 K C -1.413 175.070 176.600 -0.196 0.000 0.934 39 K CA -0.456 55.723 56.287 -0.180 0.000 0.802 39 K CB 2.078 34.413 32.500 -0.276 0.000 1.295 39 K HN 0.510 nan 8.250 nan 0.000 0.433 40 T N 3.376 117.724 114.554 -0.344 0.000 2.837 40 T HA 0.496 4.845 4.350 -0.001 0.000 0.285 40 T C -0.939 173.442 174.700 -0.533 0.000 0.984 40 T CA -0.206 61.737 62.100 -0.261 0.000 1.049 40 T CB 0.158 68.913 68.868 -0.188 0.000 0.947 40 T HN 0.260 nan 8.240 nan 0.000 0.472 41 F N 1.986 121.939 119.950 0.005 0.000 2.482 41 F HA 0.483 5.010 4.527 -0.000 0.000 0.331 41 F C -0.436 175.544 175.800 0.299 0.000 1.115 41 F CA -1.240 56.878 58.000 0.197 0.000 0.955 41 F CB 1.115 40.388 39.000 0.454 0.000 1.136 41 F HN 0.444 nan 8.300 nan 0.000 0.452 42 Y N 0.949 121.497 120.300 0.414 0.000 2.308 42 Y HA 0.339 4.889 4.550 0.001 0.000 0.329 42 Y C 0.773 176.763 175.900 0.151 0.000 1.111 42 Y CA -1.335 56.851 58.100 0.144 0.000 1.179 42 Y CB 0.854 39.205 38.460 -0.181 0.000 1.201 42 Y HN 0.457 nan 8.280 nan 0.000 0.483 43 S N 4.173 120.106 115.700 0.389 0.000 2.568 43 S HA 0.282 4.752 4.470 -0.001 0.000 0.282 43 S C 0.142 174.765 174.600 0.038 0.000 1.338 43 S CA -0.450 57.893 58.200 0.238 0.000 1.045 43 S CB 0.202 63.540 63.200 0.230 0.000 0.873 43 S HN 0.427 nan 8.310 nan 0.000 0.516 44 R N 2.396 122.877 120.500 -0.032 0.000 2.621 44 R HA 0.433 4.772 4.340 -0.001 0.000 0.292 44 R C -2.806 173.448 176.300 -0.078 0.000 0.969 44 R CA -2.122 53.920 56.100 -0.097 0.000 0.887 44 R CB 1.795 32.005 30.300 -0.151 0.000 1.180 44 R HN 0.415 nan 8.270 nan 0.000 0.450 45 P HA 0.072 nan 4.420 nan 0.000 0.276 45 P C -0.817 176.438 177.300 -0.075 0.000 1.244 45 P CA -0.421 62.642 63.100 -0.062 0.000 0.801 45 P CB 0.790 32.456 31.700 -0.057 0.000 1.006 46 N N 1.866 120.529 118.700 -0.063 0.000 2.804 46 N HA 0.138 4.878 4.740 -0.001 0.000 0.251 46 N C -0.159 175.295 175.510 -0.094 0.000 1.250 46 N CA -0.264 52.749 53.050 -0.062 0.000 0.820 46 N CB -0.526 37.948 38.487 -0.021 0.000 1.156 46 N HN 0.211 nan 8.380 nan 0.000 0.512 47 N N 0.524 119.116 118.700 -0.180 0.000 2.220 47 N HA 0.055 4.794 4.740 -0.001 0.000 0.195 47 N C -0.517 174.622 175.510 -0.618 0.000 1.123 47 N CA 0.335 53.151 53.050 -0.390 0.000 0.874 47 N CB 0.523 38.711 38.487 -0.500 0.000 0.995 47 N HN 0.532 nan 8.380 nan 0.000 0.498 48 H N -0.020 119.056 119.070 0.010 0.000 2.674 48 H HA 0.138 4.693 4.556 -0.001 0.000 0.235 48 H C -0.865 174.517 175.328 0.089 0.000 1.330 48 H CA -0.518 55.558 56.048 0.047 0.000 1.052 48 H CB 0.200 29.978 29.762 0.026 0.000 1.954 48 H HN -0.126 nan 8.280 nan 0.000 0.566 49 D N 2.423 122.904 120.400 0.135 0.000 2.686 49 D HA -0.206 4.434 4.640 -0.001 0.000 0.235 49 D C -0.099 176.361 176.300 0.267 0.000 1.160 49 D CA 0.906 55.013 54.000 0.180 0.000 0.645 49 D CB -1.012 39.901 40.800 0.190 0.000 1.039 49 D HN 0.803 nan 8.370 nan 0.000 0.423 50 N N -1.103 117.653 118.700 0.094 0.000 2.328 50 N HA 0.267 5.006 4.740 -0.001 0.000 0.247 50 N C 1.424 176.718 175.510 -0.360 0.000 1.165 50 N CA 0.193 53.127 53.050 -0.193 0.000 0.873 50 N CB 0.390 38.715 38.487 -0.271 0.000 1.125 50 N HN 0.201 nan 8.380 nan 0.000 0.513 51 A N 1.476 124.234 122.820 -0.103 0.000 1.940 51 A HA -0.148 4.172 4.320 -0.001 0.000 0.219 51 A C 1.900 179.362 177.584 -0.202 0.000 1.176 51 A CA 1.181 53.112 52.037 -0.177 0.000 0.631 51 A CB -1.133 17.747 19.000 -0.198 0.000 0.814 51 A HN 0.708 nan 8.150 nan 0.000 0.446 52 W N -0.328 120.920 121.300 -0.087 0.000 2.338 52 W HA -0.152 4.508 4.660 0.000 0.000 0.304 52 W C 1.482 177.946 176.519 -0.091 0.000 1.212 52 W CA 1.285 58.585 57.345 -0.074 0.000 1.264 52 W CB -1.346 28.090 29.460 -0.040 0.000 1.142 52 W HN 0.306 nan 8.180 nan 0.000 0.512 53 L N 2.737 123.103 121.223 -1.430 0.000 2.072 53 L HA -0.106 4.234 4.340 -0.001 0.000 0.205 53 L C 2.199 178.674 176.870 -0.658 0.000 1.079 53 L CA 2.054 56.109 54.840 -1.309 0.000 0.752 53 L CB -1.223 39.809 42.059 -1.711 0.000 0.906 53 L HN -0.179 nan 8.230 nan 0.000 0.436 54 N N 0.415 118.808 118.700 -0.512 0.000 2.149 54 N HA -0.151 4.588 4.740 -0.001 0.000 0.188 54 N C 1.848 177.239 175.510 -0.199 0.000 1.019 54 N CA 1.562 54.429 53.050 -0.304 0.000 0.857 54 N CB -0.492 37.852 38.487 -0.239 0.000 0.997 54 N HN 0.530 nan 8.380 nan 0.000 0.426 55 A N 1.089 123.807 122.820 -0.169 0.000 1.902 55 A HA -0.055 4.265 4.320 -0.001 0.000 0.217 55 A C 2.344 179.880 177.584 -0.081 0.000 1.181 55 A CA 0.861 52.876 52.037 -0.037 0.000 0.623 55 A CB -0.609 18.401 19.000 0.017 0.000 0.818 55 A HN 0.209 nan 8.150 nan 0.000 0.443 56 I N -0.373 120.079 120.570 -0.196 0.000 2.179 56 I HA -0.267 3.903 4.170 -0.001 0.000 0.242 56 I C 2.400 178.225 176.117 -0.486 0.000 1.088 56 I CA 1.152 62.226 61.300 -0.378 0.000 1.357 56 I CB -0.386 37.367 38.000 -0.413 0.000 1.051 56 I HN 0.294 nan 8.210 nan 0.000 0.409 57 L N 0.077 121.110 121.223 -0.317 0.000 2.013 57 L HA -0.274 4.066 4.340 -0.001 0.000 0.212 57 L C 2.781 179.657 176.870 0.011 0.000 1.073 57 L CA 1.375 56.162 54.840 -0.089 0.000 0.753 57 L CB -0.674 41.371 42.059 -0.022 0.000 0.890 57 L HN 0.353 nan 8.230 nan 0.000 0.432 58 Q N -0.547 119.220 119.800 -0.054 0.000 2.119 58 Q HA -0.176 4.163 4.340 -0.001 0.000 0.201 58 Q C 2.252 177.946 176.000 -0.509 0.000 0.972 58 Q CA 1.237 56.930 55.803 -0.183 0.000 0.847 58 Q CB -0.452 28.080 28.738 -0.344 0.000 0.903 58 Q HN 0.404 nan 8.270 nan 0.000 0.433 59 L N 0.069 121.051 121.223 -0.401 0.000 2.046 59 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 59 L C 2.019 179.036 176.870 0.246 0.000 1.077 59 L CA 1.606 56.393 54.840 -0.088 0.000 0.747 59 L CB -0.571 41.576 42.059 0.147 0.000 0.896 59 L HN -0.022 nan 8.230 nan 0.000 0.432 60 F N 0.169 120.121 119.950 0.005 0.000 2.171 60 F HA -0.126 4.400 4.527 -0.001 0.000 0.300 60 F C 2.774 178.526 175.800 -0.080 0.000 1.090 60 F CA 1.404 59.414 58.000 0.016 0.000 1.293 60 F CB -1.089 37.952 39.000 0.069 0.000 1.013 60 F HN 0.200 nan 8.300 nan 0.000 0.486 61 R N -0.307 120.184 120.500 -0.015 0.000 2.073 61 R HA -0.229 4.111 4.340 -0.001 0.000 0.234 61 R C 2.216 178.457 176.300 -0.098 0.000 1.134 61 R CA 1.458 57.368 56.100 -0.317 0.000 0.952 61 R CB -1.405 28.498 30.300 -0.661 0.000 0.850 61 R HN 0.268 nan 8.270 nan 0.000 0.433 62 Y N 0.307 120.627 120.300 0.033 0.000 2.128 62 Y HA -0.205 4.345 4.550 -0.001 0.000 0.284 62 Y C 1.799 177.793 175.900 0.157 0.000 1.154 62 Y CA 2.172 60.401 58.100 0.214 0.000 1.149 62 Y CB -0.031 38.604 38.460 0.293 0.000 0.976 62 Y HN 0.056 nan 8.280 nan 0.000 0.505 63 V N -2.175 117.928 119.914 0.316 0.000 3.649 63 V HA 0.140 4.259 4.120 -0.001 0.000 0.275 63 V C 0.257 176.375 176.094 0.041 0.000 1.281 63 V CA 0.744 63.163 62.300 0.197 0.000 1.143 63 V CB -0.732 31.237 31.823 0.243 0.000 0.892 63 V HN 0.487 nan 8.190 nan 0.000 0.441 64 E N -0.032 120.157 120.200 -0.018 0.000 2.513 64 E HA -0.234 4.115 4.350 -0.001 0.000 0.257 64 E C 0.151 176.700 176.600 -0.086 0.000 1.098 64 E CA 0.918 57.269 56.400 -0.083 0.000 0.752 64 E CB -1.201 28.444 29.700 -0.091 0.000 1.324 64 E HN 0.843 nan 8.360 nan 0.000 0.403 65 E N 1.574 121.716 120.200 -0.097 0.000 2.223 65 E HA 0.139 4.488 4.350 -0.001 0.000 0.282 65 E C -1.669 174.842 176.600 -0.148 0.000 1.046 65 E CA -2.289 53.982 56.400 -0.215 0.000 0.857 65 E CB 0.823 30.181 29.700 -0.571 0.000 1.055 65 E HN -0.100 nan 8.360 nan 0.000 0.409 66 P HA 0.003 nan 4.420 nan 0.000 0.245 66 P C 0.882 178.202 177.300 0.033 0.000 1.212 66 P CA 0.065 63.134 63.100 -0.053 0.000 0.774 66 P CB -0.073 31.555 31.700 -0.121 0.000 0.999 67 F N 0.552 120.410 119.950 -0.153 0.000 2.115 67 F HA -0.185 4.342 4.527 0.000 0.000 0.300 67 F C 1.172 176.925 175.800 -0.079 0.000 1.092 67 F CA 1.746 59.645 58.000 -0.167 0.000 1.245 67 F CB -0.383 38.388 39.000 -0.382 0.000 0.995 67 F HN -0.199 nan 8.300 nan 0.000 0.481 68 F N -0.087 119.978 119.950 0.191 0.000 2.708 68 F HA 0.174 4.700 4.527 -0.001 0.000 0.300 68 F C 1.510 177.203 175.800 -0.179 0.000 1.118 68 F CA -0.761 57.148 58.000 -0.152 0.000 1.307 68 F CB -0.748 38.219 39.000 -0.055 0.000 0.986 68 F HN -0.171 nan 8.300 nan 0.000 0.522 69 D N 0.836 121.322 120.400 0.143 0.000 2.149 69 D HA -0.252 4.387 4.640 -0.001 0.000 0.194 69 D C 2.309 178.709 176.300 0.165 0.000 1.001 69 D CA 1.634 55.718 54.000 0.140 0.000 0.849 69 D CB -0.376 40.492 40.800 0.114 0.000 0.939 69 D HN 0.519 nan 8.370 nan 0.000 0.449 70 W N 0.681 122.046 121.300 0.109 0.000 2.421 70 W HA -0.060 4.599 4.660 -0.002 0.000 0.270 70 W C 1.246 177.825 176.519 0.100 0.000 1.233 70 W CA 0.371 57.765 57.345 0.081 0.000 1.226 70 W CB -0.997 28.483 29.460 0.033 0.000 1.121 70 W HN -0.138 nan 8.180 nan 0.000 0.579 71 V N 0.230 119.832 119.914 -0.520 0.000 2.685 71 V HA -0.193 3.926 4.120 -0.001 0.000 0.244 71 V C 2.190 178.175 176.094 -0.182 0.000 1.054 71 V CA 1.249 63.226 62.300 -0.538 0.000 1.076 71 V CB -1.165 30.114 31.823 -0.907 0.000 0.725 71 V HN -0.000 nan 8.190 nan 0.000 0.467 72 Y N 1.674 121.876 120.300 -0.164 0.000 2.165 72 Y HA -0.224 4.325 4.550 -0.001 0.000 0.286 72 Y C 2.406 178.351 175.900 0.074 0.000 1.155 72 Y CA 2.099 60.185 58.100 -0.024 0.000 1.164 72 Y CB 0.071 38.546 38.460 0.025 0.000 0.978 72 Y HN 0.234 nan 8.280 nan 0.000 0.513 73 S N -0.931 114.894 115.700 0.210 0.000 2.597 73 S HA 0.080 4.549 4.470 -0.001 0.000 0.224 73 S C 0.525 175.155 174.600 0.048 0.000 0.955 73 S CA 0.088 58.383 58.200 0.158 0.000 0.933 73 S CB -0.098 63.234 63.200 0.220 0.000 0.788 73 S HN 0.272 nan 8.310 nan 0.000 0.488 74 S N 2.382 118.093 115.700 0.019 0.000 2.585 74 S HA 0.223 4.693 4.470 -0.001 0.000 0.273 74 S C -1.543 173.039 174.600 -0.031 0.000 1.339 74 S CA -1.249 56.961 58.200 0.018 0.000 1.028 74 S CB 0.681 63.901 63.200 0.034 0.000 0.906 74 S HN 0.065 nan 8.310 nan 0.000 0.528 75 P HA 0.072 nan 4.420 nan 0.000 0.222 75 P C -0.278 177.002 177.300 -0.034 0.000 1.153 75 P CA 0.645 63.722 63.100 -0.038 0.000 0.798 75 P CB 0.023 31.712 31.700 -0.019 0.000 0.796 76 E N 0.021 120.212 120.200 -0.014 0.000 2.232 76 E HA 0.215 4.565 4.350 -0.001 0.000 0.265 76 E C -0.449 176.138 176.600 -0.022 0.000 1.001 76 E CA -1.020 55.375 56.400 -0.008 0.000 0.870 76 E CB 0.720 30.429 29.700 0.016 0.000 1.175 76 E HN -0.067 nan 8.360 nan 0.000 0.407 77 N N 2.213 120.902 118.700 -0.018 0.000 2.415 77 N HA 0.043 4.783 4.740 -0.001 0.000 0.250 77 N C -0.004 175.492 175.510 -0.023 0.000 1.127 77 N CA -0.266 52.764 53.050 -0.033 0.000 0.945 77 N CB 0.280 38.762 38.487 -0.008 0.000 1.196 77 N HN 0.483 nan 8.380 nan 0.000 0.499 78 L N 3.181 124.369 121.223 -0.059 0.000 2.688 78 L HA 0.051 4.390 4.340 -0.001 0.000 0.234 78 L C 1.737 178.524 176.870 -0.139 0.000 1.192 78 L CA -0.073 54.740 54.840 -0.045 0.000 0.984 78 L CB -0.353 41.704 42.059 -0.004 0.000 1.232 78 L HN 0.603 nan 8.230 nan 0.000 0.465 79 T N 0.535 114.999 114.554 -0.150 0.000 2.665 79 T HA -0.201 4.148 4.350 -0.001 0.000 0.268 79 T C 1.977 176.540 174.700 -0.229 0.000 1.035 79 T CA 1.481 63.457 62.100 -0.207 0.000 1.151 79 T CB -0.094 68.724 68.868 -0.083 0.000 0.862 79 T HN 0.311 nan 8.240 nan 0.000 0.438 80 L N 0.537 121.612 121.223 -0.246 0.000 2.083 80 L HA -0.092 4.247 4.340 -0.001 0.000 0.209 80 L C 2.683 179.505 176.870 -0.079 0.000 1.083 80 L CA 1.414 56.094 54.840 -0.266 0.000 0.752 80 L CB -0.535 41.364 42.059 -0.267 0.000 0.899 80 L HN 0.363 nan 8.230 nan 0.000 0.433 81 E N -0.107 120.103 120.200 0.017 0.000 2.208 81 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 81 E C 2.203 178.964 176.600 0.268 0.000 0.988 81 E CA 0.889 57.391 56.400 0.170 0.000 0.828 81 E CB 0.001 29.877 29.700 0.293 0.000 0.763 81 E HN 0.490 nan 8.360 nan 0.000 0.478 82 A N 0.972 123.833 122.820 0.069 0.000 1.930 82 A HA -0.059 4.260 4.320 -0.001 0.000 0.215 82 A C 2.090 179.721 177.584 0.078 0.000 1.176 82 A CA 0.514 52.554 52.037 0.006 0.000 0.632 82 A CB -0.290 18.353 19.000 -0.595 0.000 0.819 82 A HN 0.100 nan 8.150 nan 0.000 0.445 83 I N -0.267 120.285 120.570 -0.029 0.000 2.226 83 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 83 I C 2.402 178.577 176.117 0.096 0.000 1.100 83 I CA 1.432 62.744 61.300 0.020 0.000 1.374 83 I CB -0.221 37.652 38.000 -0.212 0.000 1.057 83 I HN 0.307 nan 8.210 nan 0.000 0.413 84 K N 0.201 120.664 120.400 0.106 0.000 2.057 84 K HA -0.236 4.083 4.320 -0.001 0.000 0.206 84 K C 2.138 178.864 176.600 0.210 0.000 1.050 84 K CA 1.224 57.619 56.287 0.180 0.000 0.935 84 K CB -0.215 32.387 32.500 0.170 0.000 0.715 84 K HN 0.368 nan 8.250 nan 0.000 0.439 85 Q N 1.110 121.068 119.800 0.263 0.000 2.119 85 Q HA -0.125 4.215 4.340 -0.001 0.000 0.201 85 Q C 2.106 178.303 176.000 0.328 0.000 0.972 85 Q CA 1.036 57.019 55.803 0.301 0.000 0.847 85 Q CB 0.051 29.039 28.738 0.417 0.000 0.903 85 Q HN 0.306 nan 8.270 nan 0.000 0.433 86 L N 0.427 121.874 121.223 0.373 0.000 2.056 86 L HA -0.183 4.156 4.340 -0.001 0.000 0.207 86 L C 2.298 179.318 176.870 0.250 0.000 1.078 86 L CA 1.296 56.356 54.840 0.367 0.000 0.749 86 L CB -0.408 41.919 42.059 0.448 0.000 0.901 86 L HN 0.280 nan 8.230 nan 0.000 0.433 87 E N 0.150 120.480 120.200 0.216 0.000 2.058 87 E HA -0.242 4.107 4.350 -0.001 0.000 0.194 87 E C 1.704 178.393 176.600 0.148 0.000 0.997 87 E CA 1.487 57.987 56.400 0.166 0.000 0.801 87 E CB -0.130 29.678 29.700 0.179 0.000 0.746 87 E HN 0.470 nan 8.360 nan 0.000 0.450 88 D N 0.488 120.983 120.400 0.158 0.000 2.178 88 D HA -0.109 4.531 4.640 -0.001 0.000 0.201 88 D C 1.899 178.279 176.300 0.133 0.000 0.980 88 D CA 0.849 54.929 54.000 0.132 0.000 0.842 88 D CB -0.035 40.842 40.800 0.128 0.000 0.948 88 D HN 0.176 nan 8.370 nan 0.000 0.472 89 L N -0.067 121.255 121.223 0.166 0.000 2.375 89 L HA 0.042 4.381 4.340 -0.001 0.000 0.215 89 L C 2.072 179.027 176.870 0.142 0.000 1.108 89 L CA 1.113 56.050 54.840 0.162 0.000 0.830 89 L CB -0.077 42.100 42.059 0.198 0.000 0.959 89 L HN 0.088 nan 8.230 nan 0.000 0.457 90 T N -5.342 109.292 114.554 0.134 0.000 2.985 90 T HA 0.258 4.607 4.350 -0.001 0.000 0.254 90 T C 1.480 176.229 174.700 0.082 0.000 1.021 90 T CA 0.493 62.658 62.100 0.109 0.000 0.957 90 T CB 0.871 69.804 68.868 0.108 0.000 1.047 90 T HN 0.302 nan 8.240 nan 0.000 0.511 91 G N 1.587 110.437 108.800 0.082 0.000 2.168 91 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.263 91 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.263 91 G C -0.076 174.855 174.900 0.052 0.000 0.977 91 G CA 0.487 45.626 45.100 0.064 0.000 0.659 91 G HN 0.652 nan 8.290 nan 0.000 0.533 92 L N -0.115 121.139 121.223 0.051 0.000 2.379 92 L HA 0.624 4.964 4.340 -0.001 0.000 0.269 92 L C 0.610 177.503 176.870 0.037 0.000 1.084 92 L CA -1.071 53.782 54.840 0.022 0.000 0.802 92 L CB 1.205 43.253 42.059 -0.018 0.000 1.175 92 L HN 0.120 nan 8.230 nan 0.000 0.448 93 E N 2.145 122.358 120.200 0.021 0.000 2.129 93 E HA 0.223 4.572 4.350 -0.001 0.000 0.283 93 E C -0.496 176.120 176.600 0.027 0.000 1.080 93 E CA 0.321 56.757 56.400 0.060 0.000 0.867 93 E CB 0.548 30.274 29.700 0.043 0.000 1.056 93 E HN 0.452 nan 8.360 nan 0.000 0.404 94 L N 4.554 125.834 121.223 0.094 0.000 3.066 94 L HA 0.247 4.586 4.340 -0.001 0.000 0.265 94 L C 0.364 177.297 176.870 0.105 0.000 1.232 94 L CA -0.146 54.697 54.840 0.004 0.000 1.031 94 L CB -0.035 42.035 42.059 0.017 0.000 1.379 94 L HN 0.599 nan 8.230 nan 0.000 0.563 95 H N -0.019 119.117 119.070 0.110 0.000 2.551 95 H HA 0.106 4.661 4.556 -0.001 0.000 0.266 95 H C 0.287 175.711 175.328 0.160 0.000 0.964 95 H CA 0.639 56.772 56.048 0.142 0.000 1.180 95 H CB 0.445 30.262 29.762 0.092 0.000 1.408 95 H HN 0.299 nan 8.280 nan 0.000 0.563 96 E N -0.087 120.231 120.200 0.197 0.000 3.858 96 E HA 0.429 4.778 4.350 -0.001 0.000 0.208 96 E C -0.160 176.491 176.600 0.085 0.000 1.041 96 E CA -0.163 56.327 56.400 0.150 0.000 1.368 96 E CB 1.363 31.127 29.700 0.106 0.000 1.176 96 E HN 0.394 nan 8.360 nan 0.000 0.448 97 G N -0.286 108.572 108.800 0.098 0.000 2.440 97 G HA2 0.337 4.296 3.960 -0.001 0.000 0.684 97 G HA3 0.337 4.296 3.960 -0.001 0.000 0.684 97 G C -0.349 174.111 174.900 -0.732 0.000 1.309 97 G CA -0.627 44.403 45.100 -0.116 0.000 0.931 97 G HN 0.585 nan 8.290 nan 0.000 0.612 98 G N -0.437 107.715 108.800 -1.080 0.000 2.519 98 G HA2 0.837 4.796 3.960 -0.001 0.000 0.292 98 G HA3 0.837 4.796 3.960 -0.001 0.000 0.292 98 G C -3.412 171.114 174.900 -0.624 0.000 1.507 98 G CA 0.001 44.343 45.100 -1.262 0.000 0.806 98 G HN 0.895 nan 8.290 nan 0.000 0.523 99 P HA 0.319 nan 4.420 nan 0.000 0.294 99 P C -2.031 175.263 177.300 -0.010 0.000 1.389 99 P CA -1.712 61.317 63.100 -0.119 0.000 0.875 99 P CB 2.534 34.174 31.700 -0.100 0.000 1.018 100 P HA -0.222 nan 4.420 nan 0.000 0.216 100 P C 1.360 178.732 177.300 0.119 0.000 1.153 100 P CA 1.558 64.775 63.100 0.195 0.000 0.858 100 P CB -0.116 31.695 31.700 0.186 0.000 0.789 101 A N -0.006 122.850 122.820 0.060 0.000 1.902 101 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 101 A C 2.471 180.114 177.584 0.097 0.000 1.181 101 A CA 1.408 53.473 52.037 0.047 0.000 0.623 101 A CB -1.531 17.456 19.000 -0.021 0.000 0.818 101 A HN 0.143 nan 8.150 nan 0.000 0.443 102 L N -0.747 120.517 121.223 0.068 0.000 2.156 102 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 102 L C 2.447 179.419 176.870 0.171 0.000 1.095 102 L CA 0.646 55.550 54.840 0.106 0.000 0.770 102 L CB -0.476 41.600 42.059 0.028 0.000 0.914 102 L HN 0.226 nan 8.230 nan 0.000 0.439 103 V N 0.229 120.226 119.914 0.138 0.000 2.358 103 V HA -0.267 3.853 4.120 -0.001 0.000 0.246 103 V C 2.325 178.533 176.094 0.189 0.000 1.047 103 V CA 1.706 64.108 62.300 0.170 0.000 1.035 103 V CB -0.205 31.757 31.823 0.232 0.000 0.658 103 V HN 0.291 nan 8.190 nan 0.000 0.452 104 I N -0.951 119.738 120.570 0.199 0.000 2.226 104 I HA -0.298 3.872 4.170 -0.001 0.000 0.245 104 I C 2.395 178.623 176.117 0.186 0.000 1.100 104 I CA 1.955 63.373 61.300 0.196 0.000 1.374 104 I CB -0.362 37.763 38.000 0.208 0.000 1.057 104 I HN 0.508 nan 8.210 nan 0.000 0.413 105 W N 2.151 123.465 121.300 0.022 0.000 2.335 105 W HA -0.268 4.392 4.660 -0.001 0.000 0.311 105 W C 2.240 178.778 176.519 0.030 0.000 1.213 105 W CA 1.550 58.902 57.345 0.011 0.000 1.274 105 W CB -0.328 29.133 29.460 0.003 0.000 1.148 105 W HN 0.208 nan 8.180 nan 0.000 0.498 106 N N 1.139 119.959 118.700 0.201 0.000 2.289 106 N HA -0.180 4.560 4.740 -0.001 0.000 0.184 106 N C 1.515 177.065 175.510 0.066 0.000 1.016 106 N CA 2.080 55.199 53.050 0.115 0.000 0.872 106 N CB -0.621 37.956 38.487 0.151 0.000 0.973 106 N HN 0.472 nan 8.380 nan 0.000 0.433 107 I N -1.529 119.011 120.570 -0.050 0.000 3.941 107 I HA 0.167 4.336 4.170 -0.001 0.000 0.335 107 I C 1.453 177.297 176.117 -0.455 0.000 1.402 107 I CA -0.191 60.926 61.300 -0.305 0.000 1.112 107 I CB 0.066 37.826 38.000 -0.400 0.000 1.043 107 I HN -0.081 nan 8.210 nan 0.000 0.395 108 K N 2.047 122.293 120.400 -0.256 0.000 2.211 108 K HA -0.233 4.087 4.320 -0.001 0.000 0.204 108 K C 1.805 178.229 176.600 -0.293 0.000 1.047 108 K CA 1.980 58.102 56.287 -0.274 0.000 0.935 108 K CB -0.803 31.528 32.500 -0.281 0.000 0.728 108 K HN 0.631 nan 8.250 nan 0.000 0.452 109 H N 0.891 119.806 119.070 -0.259 0.000 2.524 109 H HA 0.039 4.595 4.556 -0.000 0.000 0.282 109 H C 1.539 176.740 175.328 -0.211 0.000 1.016 109 H CA 0.596 56.512 56.048 -0.219 0.000 1.270 109 H CB -0.270 29.386 29.762 -0.177 0.000 1.394 109 H HN 0.256 nan 8.280 nan 0.000 0.568 110 L N 0.837 121.625 121.223 -0.725 0.000 2.607 110 L HA 0.265 4.605 4.340 -0.001 0.000 0.228 110 L C 0.485 177.129 176.870 -0.377 0.000 1.123 110 L CA -0.051 54.496 54.840 -0.488 0.000 0.890 110 L CB 0.175 41.922 42.059 -0.520 0.000 1.103 110 L HN 0.034 nan 8.230 nan 0.000 0.468 111 L N -1.401 119.568 121.223 -0.423 0.000 2.400 111 L HA 0.284 4.624 4.340 -0.001 0.000 0.264 111 L C 0.270 176.947 176.870 -0.321 0.000 1.061 111 L CA -0.713 53.929 54.840 -0.329 0.000 0.799 111 L CB 0.773 42.593 42.059 -0.398 0.000 1.240 111 L HN -0.002 nan 8.230 nan 0.000 0.461 112 H N -1.280 117.675 119.070 -0.193 0.000 2.469 112 H HA 0.259 4.815 4.556 -0.000 0.000 0.286 112 H C -0.887 174.364 175.328 -0.129 0.000 1.106 112 H CA -0.059 55.911 56.048 -0.129 0.000 1.055 112 H CB 0.348 30.052 29.762 -0.098 0.000 1.618 112 H HN 0.406 nan 8.280 nan 0.000 0.559 113 T N -0.049 114.447 114.554 -0.098 0.000 2.879 113 T HA 0.416 4.765 4.350 -0.001 0.000 0.290 113 T C 0.752 175.399 174.700 -0.088 0.000 0.993 113 T CA -0.844 61.208 62.100 -0.080 0.000 0.975 113 T CB 1.770 70.570 68.868 -0.114 0.000 0.981 113 T HN 0.419 nan 8.240 nan 0.000 0.439 114 G N 2.934 111.702 108.800 -0.053 0.000 2.365 114 G HA2 0.463 4.422 3.960 -0.001 0.000 0.249 114 G HA3 0.463 4.422 3.960 -0.001 0.000 0.249 114 G C -0.390 174.480 174.900 -0.049 0.000 1.288 114 G CA -0.296 44.770 45.100 -0.056 0.000 0.887 114 G HN 0.606 nan 8.290 nan 0.000 0.524 115 I N 2.491 123.023 120.570 -0.064 0.000 2.389 115 I HA 0.540 4.710 4.170 -0.001 0.000 0.288 115 I C 0.764 176.896 176.117 0.025 0.000 0.999 115 I CA -0.434 60.852 61.300 -0.023 0.000 1.129 115 I CB 0.907 38.889 38.000 -0.029 0.000 1.288 115 I HN 0.612 nan 8.210 nan 0.000 0.444 116 G N 4.550 113.395 108.800 0.076 0.000 3.247 116 G HA2 0.784 4.743 3.960 -0.001 0.000 0.226 116 G HA3 0.784 4.743 3.960 -0.001 0.000 0.226 116 G C -0.672 174.333 174.900 0.175 0.000 1.220 116 G CA -0.182 45.011 45.100 0.156 0.000 0.875 116 G HN 0.546 nan 8.290 nan 0.000 0.606 117 T N -3.660 110.948 114.554 0.091 0.000 2.907 117 T HA 0.613 4.963 4.350 -0.001 0.000 0.290 117 T C 1.405 176.119 174.700 0.023 0.000 1.066 117 T CA 0.547 62.649 62.100 0.004 0.000 1.012 117 T CB 1.499 70.368 68.868 0.001 0.000 1.184 117 T HN 1.166 nan 8.240 nan 0.000 0.522 118 A N 0.982 123.860 122.820 0.096 0.000 1.940 118 A HA -0.007 4.312 4.320 -0.001 0.000 0.219 118 A C 2.416 180.106 177.584 0.177 0.000 1.176 118 A CA 2.169 54.381 52.037 0.291 0.000 0.631 118 A CB -1.440 17.775 19.000 0.358 0.000 0.814 118 A HN 0.797 nan 8.150 nan 0.000 0.446 119 S N -0.960 114.802 115.700 0.104 0.000 2.414 119 S HA 0.036 4.505 4.470 -0.001 0.000 0.227 119 S C 1.072 175.718 174.600 0.077 0.000 1.022 119 S CA 0.571 58.819 58.200 0.080 0.000 0.958 119 S CB -0.010 63.221 63.200 0.052 0.000 0.797 119 S HN 0.539 nan 8.310 nan 0.000 0.493 120 R N 1.497 122.043 120.500 0.077 0.000 2.564 120 R HA 0.293 4.633 4.340 -0.001 0.000 0.282 120 R C -3.088 173.256 176.300 0.073 0.000 1.573 120 R CA -1.761 54.384 56.100 0.075 0.000 1.588 120 R CB 1.131 31.478 30.300 0.078 0.000 1.154 120 R HN 0.187 nan 8.270 nan 0.000 0.606 121 P HA 0.034 nan 4.420 nan 0.000 0.269 121 P C -0.209 177.115 177.300 0.041 0.000 1.215 121 P CA 0.108 63.243 63.100 0.057 0.000 0.780 121 P CB 1.179 32.942 31.700 0.105 0.000 0.898 122 S N -0.417 115.289 115.700 0.010 0.000 2.903 122 S HA 0.189 4.659 4.470 -0.001 0.000 0.314 122 S C 1.083 175.687 174.600 0.006 0.000 1.177 122 S CA -0.550 57.657 58.200 0.011 0.000 0.859 122 S CB 0.583 63.782 63.200 -0.001 0.000 1.265 122 S HN 0.501 nan 8.310 nan 0.000 0.584 123 E N -0.296 119.912 120.200 0.014 0.000 2.118 123 E HA -0.026 4.324 4.350 -0.001 0.000 0.195 123 E C -0.250 176.351 176.600 0.002 0.000 0.992 123 E CA 1.123 57.544 56.400 0.036 0.000 0.804 123 E CB 0.140 29.869 29.700 0.048 0.000 0.741 123 E HN 0.321 nan 8.360 nan 0.000 0.458 124 V N 0.267 120.155 119.914 -0.043 0.000 2.604 124 V HA 0.269 4.389 4.120 -0.001 0.000 0.305 124 V C -0.667 175.299 176.094 -0.214 0.000 1.043 124 V CA -0.853 61.382 62.300 -0.108 0.000 0.888 124 V CB 1.807 33.624 31.823 -0.010 0.000 0.995 124 V HN 0.220 nan 8.190 nan 0.000 0.429 125 C N 4.051 123.050 119.300 -0.502 0.000 2.498 125 C HA 0.696 5.155 4.460 -0.001 0.000 0.316 125 C C 0.118 174.740 174.990 -0.613 0.000 1.209 125 C CA -0.855 57.781 59.018 -0.636 0.000 1.518 125 C CB 1.462 28.494 27.740 -1.179 0.000 2.147 125 C HN 0.630 nan 8.230 nan 0.000 0.483 126 V N 3.688 123.445 119.914 -0.262 0.000 2.644 126 V HA 0.410 4.529 4.120 -0.001 0.000 0.295 126 V C 0.455 176.466 176.094 -0.138 0.000 1.053 126 V CA -0.255 61.941 62.300 -0.174 0.000 0.987 126 V CB 1.601 33.353 31.823 -0.118 0.000 1.006 126 V HN 0.808 nan 8.190 nan 0.000 0.472 127 V N 1.371 121.257 119.914 -0.048 0.000 3.133 127 V HA 0.507 4.627 4.120 -0.001 0.000 0.305 127 V C 0.349 176.418 176.094 -0.043 0.000 1.084 127 V CA -0.038 62.296 62.300 0.057 0.000 1.089 127 V CB 1.220 33.079 31.823 0.059 0.000 1.073 127 V HN 1.004 nan 8.190 nan 0.000 0.477 128 D N -0.976 119.419 120.400 -0.008 0.000 2.651 128 D HA 0.334 4.974 4.640 -0.001 0.000 0.280 128 D C 0.945 177.230 176.300 -0.026 0.000 1.496 128 D CA 0.336 54.304 54.000 -0.054 0.000 0.792 128 D CB 0.254 41.018 40.800 -0.059 0.000 1.144 128 D HN 1.576 nan 8.370 nan 0.000 0.470 129 G N -0.105 108.690 108.800 -0.008 0.000 2.213 129 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.236 129 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.236 129 G C 0.530 175.434 174.900 0.006 0.000 0.991 129 G CA 0.133 45.230 45.100 -0.006 0.000 0.629 129 G HN 0.446 nan 8.290 nan 0.000 0.517 130 T N 2.408 116.974 114.554 0.021 0.000 2.932 130 T HA 0.369 4.718 4.350 -0.001 0.000 0.312 130 T C 0.065 174.773 174.700 0.014 0.000 1.071 130 T CA 0.305 62.421 62.100 0.026 0.000 1.128 130 T CB 0.747 69.648 68.868 0.055 0.000 0.984 130 T HN 0.231 nan 8.240 nan 0.000 0.549 131 D N 3.370 123.771 120.400 0.002 0.000 2.343 131 D HA 0.166 4.805 4.640 -0.001 0.000 0.255 131 D C 0.100 176.384 176.300 -0.027 0.000 1.187 131 D CA -0.010 53.983 54.000 -0.012 0.000 0.875 131 D CB 0.572 41.362 40.800 -0.017 0.000 1.136 131 D HN 0.220 nan 8.370 nan 0.000 0.469 132 M N 0.815 120.394 119.600 -0.035 0.000 2.537 132 M HA 0.302 4.782 4.480 -0.001 0.000 0.324 132 M C 0.287 176.530 176.300 -0.094 0.000 1.187 132 M CA -0.806 54.456 55.300 -0.063 0.000 0.993 132 M CB 1.470 34.060 32.600 -0.017 0.000 1.666 132 M HN 0.154 nan 8.290 nan 0.000 0.461 133 S N 0.965 116.551 115.700 -0.189 0.000 2.536 133 S HA 0.584 5.053 4.470 -0.001 0.000 0.298 133 S C 0.860 175.138 174.600 -0.536 0.000 1.083 133 S CA -0.723 57.324 58.200 -0.254 0.000 0.995 133 S CB 1.112 64.194 63.200 -0.197 0.000 1.058 133 S HN 0.744 nan 8.310 nan 0.000 0.488 134 L N 2.953 123.868 121.223 -0.512 0.000 2.265 134 L HA -0.036 4.304 4.340 -0.001 0.000 0.215 134 L C 2.680 179.220 176.870 -0.551 0.000 1.117 134 L CA 1.399 55.791 54.840 -0.745 0.000 0.782 134 L CB -0.670 41.087 42.059 -0.505 0.000 0.914 134 L HN 0.878 nan 8.230 nan 0.000 0.441 135 A N -0.593 122.047 122.820 -0.300 0.000 2.172 135 A HA -0.170 4.150 4.320 -0.001 0.000 0.216 135 A C 1.656 179.203 177.584 -0.062 0.000 1.154 135 A CA 1.326 53.300 52.037 -0.105 0.000 0.701 135 A CB -0.308 18.631 19.000 -0.102 0.000 0.789 135 A HN 0.340 nan 8.150 nan 0.000 0.465 136 D N -1.048 119.169 120.400 -0.304 0.000 2.347 136 D HA 0.173 4.813 4.640 -0.001 0.000 0.213 136 D C 0.083 176.413 176.300 0.050 0.000 0.985 136 D CA 0.756 54.676 54.000 -0.132 0.000 0.879 136 D CB 0.039 40.703 40.800 -0.226 0.000 0.919 136 D HN 0.568 nan 8.370 nan 0.000 0.526 137 F N -2.222 117.821 119.950 0.154 0.000 2.713 137 F HA 0.387 4.914 4.527 -0.001 0.000 0.311 137 F C 0.366 176.012 175.800 -0.257 0.000 1.141 137 F CA -1.287 56.613 58.000 -0.166 0.000 0.939 137 F CB 0.481 39.452 39.000 -0.048 0.000 1.325 137 F HN -0.199 nan 8.300 nan 0.000 0.453 138 H N -0.400 118.491 119.070 -0.299 0.000 2.755 138 H HA 0.875 5.430 4.556 -0.001 0.000 0.273 138 H C -0.259 174.944 175.328 -0.209 0.000 1.055 138 H CA -0.099 55.715 56.048 -0.391 0.000 1.191 138 H CB 0.343 29.564 29.762 -0.901 0.000 1.536 138 H HN 0.907 nan 8.280 nan 0.000 0.529 139 A N -0.209 122.585 122.820 -0.044 0.000 2.608 139 A HA 0.760 5.080 4.320 -0.001 0.000 0.292 139 A C -0.471 177.038 177.584 -0.124 0.000 1.066 139 A CA -0.340 51.580 52.037 -0.196 0.000 0.676 139 A CB 1.113 19.632 19.000 -0.802 0.000 1.277 139 A HN 0.788 nan 8.150 nan 0.000 0.413 140 G N -0.688 107.986 108.800 -0.209 0.000 2.349 140 G HA2 0.545 4.504 3.960 -0.001 0.000 0.294 140 G HA3 0.545 4.504 3.960 -0.001 0.000 0.294 140 G C -1.748 172.937 174.900 -0.358 0.000 1.380 140 G CA -0.568 44.291 45.100 -0.401 0.000 0.811 140 G HN 0.858 nan 8.290 nan 0.000 0.519 141 I N 0.365 120.669 120.570 -0.442 0.000 2.377 141 I HA 0.566 4.735 4.170 -0.001 0.000 0.293 141 I C -0.967 174.866 176.117 -0.473 0.000 0.987 141 I CA -0.507 60.684 61.300 -0.183 0.000 1.185 141 I CB 1.366 39.337 38.000 -0.047 0.000 1.341 141 I HN 0.246 nan 8.210 nan 0.000 0.455 142 F N 5.739 125.713 119.950 0.040 0.000 2.576 142 F HA 0.407 4.934 4.527 -0.001 0.000 0.313 142 F C -0.353 175.500 175.800 0.088 0.000 1.078 142 F CA -0.885 57.165 58.000 0.084 0.000 0.921 142 F CB 1.592 40.721 39.000 0.215 0.000 1.232 142 F HN 0.170 nan 8.300 nan 0.000 0.459 143 L N 3.628 125.010 121.223 0.265 0.000 2.328 143 L HA 0.328 4.668 4.340 -0.001 0.000 0.280 143 L C 0.177 177.177 176.870 0.216 0.000 1.111 143 L CA -0.293 54.655 54.840 0.180 0.000 0.909 143 L CB -0.109 42.023 42.059 0.122 0.000 1.277 143 L HN 0.528 nan 8.230 nan 0.000 0.433 144 K N 4.348 124.852 120.400 0.173 0.000 2.451 144 K HA 0.428 4.748 4.320 -0.001 0.000 0.280 144 K C 0.990 177.649 176.600 0.098 0.000 1.020 144 K CA 0.809 57.151 56.287 0.093 0.000 1.008 144 K CB 0.195 32.520 32.500 -0.291 0.000 0.917 144 K HN 0.826 nan 8.250 nan 0.000 0.478 145 G N 3.613 112.495 108.800 0.137 0.000 2.582 145 G HA2 -0.391 3.568 3.960 -0.001 0.000 0.288 145 G HA3 -0.391 3.568 3.960 -0.001 0.000 0.288 145 G C -0.137 174.809 174.900 0.077 0.000 1.247 145 G CA 0.675 45.828 45.100 0.088 0.000 0.972 145 G HN 0.803 nan 8.290 nan 0.000 0.557 146 Q N 0.534 120.360 119.800 0.044 0.000 2.268 146 Q HA 0.573 4.913 4.340 -0.001 0.000 0.289 146 Q C 0.776 176.796 176.000 0.033 0.000 0.893 146 Q CA 1.025 56.850 55.803 0.037 0.000 1.057 146 Q CB 0.182 28.932 28.738 0.019 0.000 1.173 146 Q HN 0.945 nan 8.270 nan 0.000 0.449 147 E N -0.233 119.999 120.200 0.053 0.000 3.706 147 E HA 0.075 4.424 4.350 -0.001 0.000 0.266 147 E C -0.057 176.636 176.600 0.154 0.000 1.251 147 E CA -0.210 56.226 56.400 0.061 0.000 1.870 147 E CB -0.028 29.664 29.700 -0.012 0.000 1.842 147 E HN 0.482 nan 8.360 nan 0.000 0.862 148 H N 0.357 119.431 119.070 0.007 0.000 2.747 148 H HA 0.808 5.364 4.556 -0.001 0.000 0.371 148 H C -0.949 174.395 175.328 0.027 0.000 1.161 148 H CA -1.187 54.876 56.048 0.026 0.000 1.167 148 H CB 1.954 31.729 29.762 0.020 0.000 1.732 148 H HN 0.338 nan 8.280 nan 0.000 0.544 149 A N 2.333 125.140 122.820 -0.022 0.000 2.488 149 A HA 0.431 4.751 4.320 -0.001 0.000 0.249 149 A C 0.359 177.800 177.584 -0.237 0.000 1.083 149 A CA 0.249 52.253 52.037 -0.054 0.000 0.768 149 A CB -0.402 18.617 19.000 0.033 0.000 1.017 149 A HN 0.823 nan 8.150 nan 0.000 0.496 150 V N 0.276 120.144 119.914 -0.076 0.000 3.130 150 V HA 0.861 4.981 4.120 -0.001 0.000 0.310 150 V C -0.552 175.625 176.094 0.139 0.000 1.158 150 V CA -1.075 61.171 62.300 -0.090 0.000 1.029 150 V CB 1.591 33.298 31.823 -0.193 0.000 1.057 150 V HN 0.943 nan 8.190 nan 0.000 0.436 151 F N 1.659 121.608 119.950 -0.002 0.000 2.425 151 F HA 0.928 5.455 4.527 -0.000 0.000 0.331 151 F C 0.092 175.999 175.800 0.179 0.000 1.085 151 F CA 0.014 58.068 58.000 0.090 0.000 1.028 151 F CB 1.387 40.376 39.000 -0.017 0.000 1.177 151 F HN 1.124 nan 8.300 nan 0.000 0.487 152 A N 3.482 125.872 122.820 -0.717 0.000 2.574 152 A HA 0.776 5.095 4.320 -0.001 0.000 0.297 152 A C -1.349 175.942 177.584 -0.489 0.000 1.062 152 A CA -0.185 51.659 52.037 -0.323 0.000 0.686 152 A CB 0.645 19.724 19.000 0.131 0.000 1.285 152 A HN 1.520 nan 8.150 nan 0.000 0.403 153 C N -0.453 118.674 119.300 -0.288 0.000 3.288 153 C HA 0.816 5.276 4.460 -0.001 0.000 0.318 153 C C -0.319 174.216 174.990 -0.758 0.000 1.356 153 C CA -0.806 57.890 59.018 -0.536 0.000 1.359 153 C CB 0.512 28.084 27.740 -0.279 0.000 1.688 153 C HN 0.960 nan 8.230 nan 0.000 0.467 154 V N 2.828 122.120 119.914 -1.037 0.000 2.740 154 V HA 0.551 4.671 4.120 -0.001 0.000 0.303 154 V C 1.007 176.974 176.094 -0.211 0.000 1.054 154 V CA 1.559 63.385 62.300 -0.791 0.000 1.106 154 V CB 1.107 32.665 31.823 -0.441 0.000 0.957 154 V HN 1.287 nan 8.190 nan 0.000 0.486 155 T N -0.124 114.354 114.554 -0.126 0.000 2.816 155 T HA 0.297 4.646 4.350 -0.001 0.000 0.299 155 T C 0.925 175.611 174.700 -0.025 0.000 1.230 155 T CA 0.016 62.088 62.100 -0.047 0.000 1.007 155 T CB 1.536 70.329 68.868 -0.126 0.000 1.289 155 T HN 0.656 nan 8.240 nan 0.000 0.508 156 S N 0.597 116.278 115.700 -0.031 0.000 2.469 156 S HA -0.070 4.400 4.470 -0.001 0.000 0.238 156 S C 0.884 175.493 174.600 0.015 0.000 0.998 156 S CA 0.639 58.834 58.200 -0.008 0.000 0.957 156 S CB -0.656 62.532 63.200 -0.020 0.000 0.764 156 S HN 0.715 nan 8.310 nan 0.000 0.514 157 N N 1.954 120.662 118.700 0.014 0.000 2.380 157 N HA 0.372 5.112 4.740 -0.001 0.000 0.255 157 N C 0.737 176.384 175.510 0.227 0.000 1.158 157 N CA 0.658 53.777 53.050 0.115 0.000 0.878 157 N CB 0.511 39.086 38.487 0.146 0.000 1.138 157 N HN 0.619 nan 8.380 nan 0.000 0.509 158 G N 0.507 109.403 108.800 0.160 0.000 2.796 158 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.571 158 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.571 158 G C -0.871 174.175 174.900 0.242 0.000 1.370 158 G CA -0.961 44.255 45.100 0.194 0.000 0.856 158 G HN 0.261 nan 8.290 nan 0.000 0.538 159 W N -0.564 120.803 121.300 0.111 0.000 2.295 159 W HA 0.506 5.165 4.660 -0.001 0.000 0.335 159 W C 0.296 176.915 176.519 0.166 0.000 1.351 159 W CA 0.891 58.278 57.345 0.070 0.000 1.273 159 W CB 0.177 29.564 29.460 -0.122 0.000 1.214 159 W HN 0.500 nan 8.180 nan 0.000 0.563 160 Y N 1.774 122.179 120.300 0.174 0.000 2.462 160 Y HA 0.614 5.163 4.550 -0.001 0.000 0.346 160 Y C 0.282 176.231 175.900 0.080 0.000 0.976 160 Y CA -1.666 56.514 58.100 0.133 0.000 1.044 160 Y CB 1.591 40.111 38.460 0.101 0.000 1.230 160 Y HN 0.423 nan 8.280 nan 0.000 0.455 161 A N 4.413 127.181 122.820 -0.087 0.000 2.303 161 A HA 0.754 5.073 4.320 -0.001 0.000 0.317 161 A C -0.957 176.418 177.584 -0.348 0.000 1.149 161 A CA -0.597 51.300 52.037 -0.234 0.000 0.822 161 A CB 0.287 18.899 19.000 -0.647 0.000 1.131 161 A HN 0.682 nan 8.150 nan 0.000 0.493 162 I N 2.293 122.723 120.570 -0.233 0.000 2.390 162 I HA 0.229 4.398 4.170 -0.001 0.000 0.283 162 I C -0.946 174.985 176.117 -0.311 0.000 1.016 162 I CA -0.264 60.777 61.300 -0.431 0.000 1.151 162 I CB 1.482 39.320 38.000 -0.269 0.000 1.293 162 I HN 0.573 nan 8.210 nan 0.000 0.458 163 D N 7.086 127.277 120.400 -0.349 0.000 2.462 163 D HA 0.177 4.817 4.640 -0.001 0.000 0.249 163 D C 0.283 176.524 176.300 -0.099 0.000 1.117 163 D CA -0.025 53.873 54.000 -0.170 0.000 0.900 163 D CB 0.673 41.462 40.800 -0.018 0.000 1.039 163 D HN 0.507 nan 8.370 nan 0.000 0.516 164 D N 2.263 122.584 120.400 -0.131 0.000 4.372 164 D HA -0.282 4.358 4.640 -0.001 0.000 0.169 164 D C 0.776 177.027 176.300 -0.082 0.000 0.680 164 D CA 1.668 55.614 54.000 -0.090 0.000 1.152 164 D CB -0.478 40.311 40.800 -0.017 0.000 0.585 164 D HN 0.628 nan 8.370 nan 0.000 0.493 165 E N 1.124 121.313 120.200 -0.017 0.000 2.452 165 E HA 0.072 4.421 4.350 -0.001 0.000 0.197 165 E C -0.271 176.394 176.600 0.109 0.000 1.022 165 E CA 0.147 56.573 56.400 0.044 0.000 0.890 165 E CB 0.386 30.123 29.700 0.061 0.000 0.918 165 E HN 0.332 nan 8.360 nan 0.000 0.496 166 D N 0.148 120.583 120.400 0.057 0.000 2.181 166 D HA 0.297 4.937 4.640 -0.001 0.000 0.248 166 D C -0.706 175.601 176.300 0.012 0.000 1.020 166 D CA -0.202 53.909 54.000 0.186 0.000 0.891 166 D CB 1.267 42.233 40.800 0.278 0.000 1.187 166 D HN -0.154 nan 8.370 nan 0.000 0.443 167 F N 1.480 121.545 119.950 0.192 0.000 2.507 167 F HA 0.419 4.945 4.527 -0.001 0.000 0.325 167 F C -0.341 175.557 175.800 0.163 0.000 1.116 167 F CA -0.855 57.233 58.000 0.146 0.000 0.930 167 F CB 1.231 40.399 39.000 0.280 0.000 1.146 167 F HN 0.220 nan 8.300 nan 0.000 0.447 168 Y N 0.969 121.294 120.300 0.043 0.000 2.604 168 Y HA 0.629 5.178 4.550 -0.001 0.000 0.331 168 Y C -3.464 171.966 175.900 -0.784 0.000 1.158 168 Y CA -3.603 54.314 58.100 -0.306 0.000 1.056 168 Y CB 0.674 39.076 38.460 -0.097 0.000 1.330 168 Y HN 0.217 nan 8.280 nan 0.000 0.457 169 P HA 0.097 nan 4.420 nan 0.000 0.267 169 P C -1.332 176.049 177.300 0.134 0.000 1.205 169 P CA 0.908 63.762 63.100 -0.410 0.000 0.765 169 P CB 0.238 31.886 31.700 -0.087 0.000 0.828 170 W N 2.942 124.202 121.300 -0.066 0.000 3.889 170 W HA 0.219 4.879 4.660 -0.001 0.000 0.310 170 W C -1.506 174.998 176.519 -0.025 0.000 1.167 170 W CA -0.073 57.272 57.345 0.000 0.000 1.299 170 W CB 0.600 30.072 29.460 0.020 0.000 1.214 170 W HN 0.048 nan 8.180 nan 0.000 0.451 171 T N 7.657 121.803 114.554 -0.680 0.000 2.727 171 T HA 0.387 4.737 4.350 -0.001 0.000 0.298 171 T C -2.292 171.463 174.700 -1.576 0.000 0.942 171 T CA -0.856 60.724 62.100 -0.866 0.000 0.997 171 T CB 0.926 69.507 68.868 -0.479 0.000 0.917 171 T HN 0.061 nan 8.240 nan 0.000 0.487 172 P HA 0.172 nan 4.420 nan 0.000 0.272 172 P C -0.474 176.242 177.300 -0.974 0.000 1.240 172 P CA -0.584 61.343 63.100 -1.955 0.000 0.791 172 P CB 0.533 30.913 31.700 -2.199 0.000 0.978 173 D N 1.687 121.779 120.400 -0.513 0.000 2.280 173 D HA 0.098 4.737 4.640 -0.001 0.000 0.243 173 D C -1.493 174.741 176.300 -0.111 0.000 1.129 173 D CA -2.362 51.497 54.000 -0.235 0.000 0.848 173 D CB 0.817 41.575 40.800 -0.070 0.000 1.107 173 D HN 0.162 nan 8.370 nan 0.000 0.471 174 P HA -0.128 nan 4.420 nan 0.000 0.225 174 P C 1.019 178.366 177.300 0.079 0.000 1.148 174 P CA 0.579 63.720 63.100 0.068 0.000 0.779 174 P CB 0.153 31.849 31.700 -0.008 0.000 0.780 175 S N -0.930 114.788 115.700 0.031 0.000 2.515 175 S HA -0.063 4.406 4.470 -0.001 0.000 0.231 175 S C 1.210 175.849 174.600 0.065 0.000 0.987 175 S CA 0.677 58.897 58.200 0.033 0.000 0.936 175 S CB -0.765 62.443 63.200 0.013 0.000 0.766 175 S HN 0.074 nan 8.310 nan 0.000 0.528 176 D N 1.131 121.605 120.400 0.123 0.000 2.340 176 D HA 0.243 4.882 4.640 -0.001 0.000 0.217 176 D C 0.266 176.675 176.300 0.182 0.000 1.081 176 D CA -0.059 54.041 54.000 0.165 0.000 0.842 176 D CB 0.527 41.461 40.800 0.224 0.000 0.934 176 D HN 0.296 nan 8.370 nan 0.000 0.511 177 V N 1.158 121.139 119.914 0.113 0.000 2.715 177 V HA 0.046 4.166 4.120 -0.001 0.000 0.299 177 V C 1.067 177.053 176.094 -0.181 0.000 1.054 177 V CA 0.249 62.403 62.300 -0.243 0.000 1.077 177 V CB 1.135 32.702 31.823 -0.427 0.000 0.972 177 V HN 0.043 nan 8.190 nan 0.000 0.484 178 L N 5.447 126.513 121.223 -0.263 0.000 2.624 178 L HA 0.371 4.711 4.340 -0.001 0.000 0.222 178 L C -0.359 176.429 176.870 -0.138 0.000 1.046 178 L CA 0.298 55.058 54.840 -0.134 0.000 0.872 178 L CB 0.833 42.839 42.059 -0.089 0.000 1.190 178 L HN 0.438 nan 8.230 nan 0.000 0.487 179 V N 0.251 120.026 119.914 -0.231 0.000 2.888 179 V HA 0.481 4.601 4.120 -0.001 0.000 0.309 179 V C -1.120 174.787 176.094 -0.311 0.000 1.114 179 V CA -0.708 61.458 62.300 -0.223 0.000 0.940 179 V CB 2.041 33.785 31.823 -0.132 0.000 1.021 179 V HN 0.176 nan 8.190 nan 0.000 0.426 180 F N 1.831 121.535 119.950 -0.409 0.000 2.662 180 F HA 0.920 5.446 4.527 -0.001 0.000 0.312 180 F C -1.057 174.573 175.800 -0.283 0.000 1.113 180 F CA -1.371 56.291 58.000 -0.562 0.000 0.951 180 F CB 1.871 40.226 39.000 -1.075 0.000 1.344 180 F HN 0.128 nan 8.300 nan 0.000 0.462 181 V N 2.803 122.680 119.914 -0.061 0.000 2.284 181 V HA 0.404 4.524 4.120 -0.001 0.000 0.274 181 V C -2.269 173.725 176.094 -0.166 0.000 1.023 181 V CA -1.724 60.499 62.300 -0.128 0.000 0.808 181 V CB 0.675 32.403 31.823 -0.158 0.000 1.035 181 V HN 0.631 nan 8.190 nan 0.000 0.445 182 P HA 0.156 nan 4.420 nan 0.000 0.272 182 P C -0.687 176.640 177.300 0.045 0.000 1.230 182 P CA -0.224 62.995 63.100 0.197 0.000 0.788 182 P CB 0.816 32.739 31.700 0.372 0.000 0.949 183 Y N -0.001 120.402 120.300 0.172 0.000 2.457 183 Y HA 0.018 4.567 4.550 -0.001 0.000 0.341 183 Y C 1.678 177.686 175.900 0.180 0.000 1.240 183 Y CA 0.656 58.877 58.100 0.202 0.000 1.437 183 Y CB -0.140 38.393 38.460 0.121 0.000 1.328 183 Y HN 0.334 nan 8.280 nan 0.000 0.588 184 D N 0.000 120.612 120.400 0.354 0.000 6.856 184 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 184 D CA 0.000 54.147 54.000 0.244 0.000 0.868 184 D CB 0.000 40.930 40.800 0.217 0.000 0.688 184 D HN 0.000 nan 8.370 nan 0.000 0.683