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 1v8o_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVEYLVDASA LYALAAHYDK WIKHREKLAI LHLTIYEAGN ALWKEARLGR DATA SEQUENCE VDWAAASRHL KKVXSSFKVL EDPPLDEVXR VAVERGLTFY DASYAYVAES DATA SEQUENCE SGLVLVTQDR ELLAKTKGAI DVETLLVRLA AQ 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.596 177.584 0.020 0.000 1.274 2 A CA 0.000 52.045 52.037 0.014 0.000 0.836 2 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 V N 3.048 122.975 119.914 0.022 0.000 2.585 3 V HA 0.125 4.245 4.120 0.000 0.000 0.296 3 V C 1.097 177.186 176.094 -0.008 0.000 1.035 3 V CA 1.033 63.354 62.300 0.035 0.000 1.084 3 V CB 1.015 32.863 31.823 0.042 0.000 0.953 3 V HN 1.060 nan 8.190 nan 0.000 0.483 4 E N 2.624 122.815 120.200 -0.016 0.000 2.306 4 E HA 0.159 4.509 4.350 0.000 0.000 0.201 4 E C -0.751 175.652 176.600 -0.328 0.000 0.874 4 E CA 0.292 56.554 56.400 -0.230 0.000 0.972 4 E CB 0.630 30.095 29.700 -0.391 0.000 0.957 4 E HN 0.720 nan 8.360 nan 0.000 0.492 5 Y N 0.131 120.441 120.300 0.016 0.000 2.509 5 Y HA 0.461 5.011 4.550 0.000 0.000 0.341 5 Y C -0.522 175.401 175.900 0.039 0.000 1.038 5 Y CA -1.279 56.832 58.100 0.017 0.000 1.089 5 Y CB 1.307 39.770 38.460 0.007 0.000 1.241 5 Y HN -0.098 nan 8.280 nan 0.000 0.468 6 L N 2.702 124.047 121.223 0.203 0.000 2.325 6 L HA 0.708 5.048 4.340 0.000 0.000 0.281 6 L C -1.364 175.578 176.870 0.119 0.000 1.004 6 L CA -0.710 54.219 54.840 0.150 0.000 0.823 6 L CB 1.189 43.326 42.059 0.129 0.000 1.236 6 L HN 0.459 nan 8.230 nan 0.000 0.415 7 V N 5.037 124.988 119.914 0.061 0.000 2.370 7 V HA 0.398 4.518 4.120 0.000 0.000 0.279 7 V C -0.132 175.887 176.094 -0.125 0.000 1.029 7 V CA -0.718 61.540 62.300 -0.071 0.000 0.870 7 V CB 1.258 32.979 31.823 -0.169 0.000 0.984 7 V HN 0.886 nan 8.190 nan 0.000 0.451 8 D N 4.724 124.963 120.400 -0.269 0.000 2.478 8 D HA 0.406 5.046 4.640 0.000 0.000 0.274 8 D C 1.235 177.336 176.300 -0.331 0.000 1.234 8 D CA 0.022 53.680 54.000 -0.569 0.000 1.069 8 D CB 1.142 41.224 40.800 -1.196 0.000 1.113 8 D HN 0.411 nan 8.370 nan 0.000 0.571 9 A N -0.068 122.575 122.820 -0.295 0.000 1.902 9 A HA -0.152 4.168 4.320 0.000 0.000 0.217 9 A C 2.185 179.706 177.584 -0.105 0.000 1.181 9 A CA 2.783 54.742 52.037 -0.131 0.000 0.623 9 A CB -1.350 17.605 19.000 -0.074 0.000 0.818 9 A HN 0.675 nan 8.150 nan 0.000 0.443 10 S N 0.124 115.735 115.700 -0.148 0.000 2.382 10 S HA 0.020 4.490 4.470 0.000 0.000 0.228 10 S C 2.031 176.607 174.600 -0.040 0.000 1.027 10 S CA 1.456 59.599 58.200 -0.094 0.000 0.991 10 S CB -0.584 62.553 63.200 -0.104 0.000 0.823 10 S HN 0.893 nan 8.310 nan 0.000 0.469 11 A N 1.912 124.674 122.820 -0.098 0.000 1.898 11 A HA 0.254 4.574 4.320 0.000 0.000 0.214 11 A C 2.235 179.765 177.584 -0.091 0.000 1.183 11 A CA 0.992 52.974 52.037 -0.092 0.000 0.622 11 A CB -0.781 18.136 19.000 -0.137 0.000 0.824 11 A HN 0.477 nan 8.150 nan 0.000 0.444 12 L N -1.327 119.818 121.223 -0.130 0.000 2.043 12 L HA -0.205 4.135 4.340 0.000 0.000 0.212 12 L C 2.261 179.144 176.870 0.021 0.000 1.075 12 L CA 2.188 56.934 54.840 -0.158 0.000 0.752 12 L CB -1.190 40.744 42.059 -0.208 0.000 0.891 12 L HN 0.518 nan 8.230 nan 0.000 0.432 13 Y N 0.206 120.464 120.300 -0.071 0.000 2.133 13 Y HA -0.188 4.363 4.550 0.000 0.000 0.287 13 Y C 2.646 178.548 175.900 0.003 0.000 1.134 13 Y CA 1.880 59.973 58.100 -0.012 0.000 1.133 13 Y CB -0.595 37.857 38.460 -0.012 0.000 0.987 13 Y HN 0.266 nan 8.280 nan 0.000 0.502 14 A N -0.367 122.529 122.820 0.127 0.000 1.933 14 A HA -0.165 4.155 4.320 0.000 0.000 0.218 14 A C 2.281 179.874 177.584 0.015 0.000 1.175 14 A CA 1.642 53.706 52.037 0.046 0.000 0.628 14 A CB -1.073 17.955 19.000 0.046 0.000 0.814 14 A HN 0.506 nan 8.150 nan 0.000 0.444 15 L N -0.924 120.321 121.223 0.037 0.000 2.093 15 L HA -0.142 4.198 4.340 0.000 0.000 0.208 15 L C 2.906 180.043 176.870 0.446 0.000 1.085 15 L CA 0.837 55.746 54.840 0.114 0.000 0.755 15 L CB -0.466 41.425 42.059 -0.280 0.000 0.904 15 L HN 0.431 nan 8.230 nan 0.000 0.435 16 A N -0.099 122.896 122.820 0.293 0.000 2.225 16 A HA -0.042 4.278 4.320 0.000 0.000 0.215 16 A C 2.141 179.891 177.584 0.277 0.000 1.164 16 A CA 1.421 53.666 52.037 0.347 0.000 0.710 16 A CB -0.464 18.587 19.000 0.085 0.000 0.780 16 A HN 0.407 nan 8.150 nan 0.000 0.473 17 A N -1.995 120.883 122.820 0.096 0.000 2.308 17 A HA 0.257 4.577 4.320 0.000 0.000 0.217 17 A C 0.813 178.310 177.584 -0.145 0.000 1.216 17 A CA 0.156 52.131 52.037 -0.102 0.000 0.864 17 A CB -0.039 18.780 19.000 -0.302 0.000 0.902 17 A HN 0.489 nan 8.150 nan 0.000 0.499 18 H N -2.585 116.690 119.070 0.342 0.000 2.907 18 H HA 0.114 4.670 4.556 0.000 0.000 0.233 18 H C 0.500 175.930 175.328 0.171 0.000 1.285 18 H CA -0.901 55.314 56.048 0.277 0.000 0.981 18 H CB -0.704 29.244 29.762 0.310 0.000 2.255 18 H HN 0.429 nan 8.280 nan 0.000 0.601 19 Y N 2.720 123.039 120.300 0.031 0.000 1.997 19 Y HA -0.371 4.179 4.550 0.000 0.000 0.265 19 Y C 1.705 177.142 175.900 -0.772 0.000 1.193 19 Y CA 2.456 60.216 58.100 -0.566 0.000 1.106 19 Y CB 0.043 38.350 38.460 -0.254 0.000 0.940 19 Y HN 0.199 nan 8.280 nan 0.000 0.494 20 D N -0.173 120.071 120.400 -0.259 0.000 2.190 20 D HA -0.193 4.447 4.640 0.000 0.000 0.200 20 D C 1.894 178.039 176.300 -0.260 0.000 0.992 20 D CA 1.690 55.533 54.000 -0.262 0.000 0.854 20 D CB -0.317 40.443 40.800 -0.068 0.000 0.936 20 D HN 0.466 nan 8.370 nan 0.000 0.462 21 K N -0.112 120.197 120.400 -0.151 0.000 2.432 21 K HA -0.039 4.281 4.320 0.000 0.000 0.196 21 K C 1.532 178.195 176.600 0.104 0.000 1.038 21 K CA 0.489 56.775 56.287 -0.002 0.000 0.986 21 K CB 0.168 32.715 32.500 0.078 0.000 0.782 21 K HN 0.452 nan 8.250 nan 0.000 0.485 22 W N -1.206 120.072 121.300 -0.036 0.000 2.121 22 W HA 0.148 4.808 4.660 0.000 0.000 0.275 22 W C 0.529 176.943 176.519 -0.175 0.000 0.903 22 W CA -0.290 57.050 57.345 -0.008 0.000 1.253 22 W CB -0.375 29.077 29.460 -0.013 0.000 1.016 22 W HN -0.173 nan 8.180 nan 0.000 0.537 23 I N 3.498 123.588 120.570 -0.801 0.000 2.248 23 I HA -0.306 3.865 4.170 0.000 0.000 0.248 23 I C 2.484 178.393 176.117 -0.347 0.000 1.107 23 I CA 2.343 63.191 61.300 -0.752 0.000 1.373 23 I CB -1.412 36.005 38.000 -0.971 0.000 1.055 23 I HN 0.002 nan 8.210 nan 0.000 0.418 24 K N 0.169 120.356 120.400 -0.355 0.000 2.519 24 K HA -0.135 4.185 4.320 0.000 0.000 0.196 24 K C 1.095 177.426 176.600 -0.448 0.000 1.041 24 K CA 1.500 57.552 56.287 -0.391 0.000 0.954 24 K CB -0.429 31.795 32.500 -0.459 0.000 0.774 24 K HN 0.504 nan 8.250 nan 0.000 0.480 25 H N 0.569 119.628 119.070 -0.017 0.000 2.784 25 H HA 0.148 4.704 4.556 0.000 0.000 0.273 25 H C 1.326 176.667 175.328 0.023 0.000 1.112 25 H CA 0.222 56.286 56.048 0.026 0.000 1.162 25 H CB 0.467 30.265 29.762 0.059 0.000 1.586 25 H HN 0.371 nan 8.280 nan 0.000 0.548 26 R N 1.336 121.871 120.500 0.058 0.000 2.153 26 R HA -0.168 4.172 4.340 0.000 0.000 0.252 26 R C 1.456 177.737 176.300 -0.031 0.000 1.158 26 R CA 1.737 57.812 56.100 -0.041 0.000 0.975 26 R CB -0.341 29.896 30.300 -0.106 0.000 0.871 26 R HN 0.202 nan 8.270 nan 0.000 0.450 27 E N 0.685 120.892 120.200 0.012 0.000 2.265 27 E HA -0.138 4.212 4.350 0.000 0.000 0.196 27 E C 1.413 178.055 176.600 0.069 0.000 0.996 27 E CA 1.025 57.443 56.400 0.031 0.000 0.832 27 E CB 0.112 29.829 29.700 0.029 0.000 0.756 27 E HN 0.469 nan 8.360 nan 0.000 0.491 28 K N -0.263 120.204 120.400 0.112 0.000 2.361 28 K HA 0.024 4.344 4.320 0.000 0.000 0.196 28 K C 0.003 176.736 176.600 0.221 0.000 1.039 28 K CA 0.074 56.465 56.287 0.173 0.000 1.001 28 K CB 0.433 33.082 32.500 0.249 0.000 0.795 28 K HN -0.057 nan 8.250 nan 0.000 0.495 29 L N 0.462 121.774 121.223 0.149 0.000 2.325 29 L HA 0.530 4.870 4.340 0.000 0.000 0.279 29 L C -0.002 177.029 176.870 0.268 0.000 1.054 29 L CA -0.634 54.329 54.840 0.206 0.000 0.804 29 L CB 0.996 43.117 42.059 0.103 0.000 1.200 29 L HN -0.068 nan 8.230 nan 0.000 0.436 30 A N 3.388 126.393 122.820 0.308 0.000 2.566 30 A HA 0.954 5.274 4.320 0.000 0.000 0.292 30 A C -0.720 176.965 177.584 0.167 0.000 1.112 30 A CA -0.448 51.731 52.037 0.236 0.000 0.707 30 A CB 2.228 21.305 19.000 0.129 0.000 1.302 30 A HN 0.707 nan 8.150 nan 0.000 0.409 31 I N -2.300 118.316 120.570 0.077 0.000 3.354 31 I HA 0.776 4.946 4.170 0.000 0.000 0.316 31 I C -1.449 174.645 176.117 -0.039 0.000 1.182 31 I CA -1.228 60.071 61.300 -0.002 0.000 0.942 31 I CB 1.737 39.663 38.000 -0.123 0.000 1.299 31 I HN 0.533 nan 8.210 nan 0.000 0.473 32 L N 1.135 122.331 121.223 -0.045 0.000 2.322 32 L HA 0.481 4.821 4.340 0.000 0.000 0.269 32 L C 1.178 177.991 176.870 -0.095 0.000 1.012 32 L CA -0.945 53.824 54.840 -0.118 0.000 0.815 32 L CB 1.252 43.170 42.059 -0.235 0.000 1.295 32 L HN 0.620 nan 8.230 nan 0.000 0.438 33 H N 0.991 120.069 119.070 0.013 0.000 2.460 33 H HA -0.151 4.405 4.556 0.000 0.000 0.297 33 H C 1.917 177.329 175.328 0.140 0.000 1.103 33 H CA 1.475 57.567 56.048 0.074 0.000 1.292 33 H CB 0.413 30.241 29.762 0.110 0.000 1.376 33 H HN 0.509 nan 8.280 nan 0.000 0.531 34 L N 0.698 122.019 121.223 0.164 0.000 2.042 34 L HA -0.193 4.147 4.340 0.000 0.000 0.210 34 L C 2.151 179.101 176.870 0.132 0.000 1.076 34 L CA 1.585 56.489 54.840 0.107 0.000 0.749 34 L CB -0.459 41.533 42.059 -0.113 0.000 0.893 34 L HN 0.266 nan 8.230 nan 0.000 0.432 35 T N 0.430 115.048 114.554 0.107 0.000 2.685 35 T HA -0.268 4.082 4.350 0.000 0.000 0.268 35 T C 1.810 176.514 174.700 0.007 0.000 1.034 35 T CA 1.976 64.128 62.100 0.086 0.000 1.149 35 T CB -0.472 68.414 68.868 0.030 0.000 0.860 35 T HN 0.347 nan 8.240 nan 0.000 0.449 36 I N -0.319 120.221 120.570 -0.051 0.000 2.208 36 I HA -0.194 3.976 4.170 0.000 0.000 0.245 36 I C 2.237 178.222 176.117 -0.220 0.000 1.097 36 I CA 1.657 62.853 61.300 -0.174 0.000 1.363 36 I CB -0.510 37.305 38.000 -0.308 0.000 1.051 36 I HN 0.245 nan 8.210 nan 0.000 0.413 37 Y N 0.835 121.138 120.300 0.006 0.000 2.220 37 Y HA -0.158 4.392 4.550 0.000 0.000 0.291 37 Y C 2.630 178.525 175.900 -0.009 0.000 1.129 37 Y CA 1.134 59.226 58.100 -0.013 0.000 1.161 37 Y CB -0.357 38.075 38.460 -0.047 0.000 0.997 37 Y HN 0.103 nan 8.280 nan 0.000 0.522 38 E N 0.103 120.375 120.200 0.120 0.000 2.051 38 E HA -0.226 4.124 4.350 0.000 0.000 0.192 38 E C 2.418 179.054 176.600 0.059 0.000 0.991 38 E CA 0.982 57.423 56.400 0.068 0.000 0.799 38 E CB -0.263 29.464 29.700 0.045 0.000 0.748 38 E HN 0.455 nan 8.360 nan 0.000 0.449 39 A N 0.982 123.839 122.820 0.062 0.000 1.877 39 A HA -0.138 4.182 4.320 0.000 0.000 0.216 39 A C 2.404 180.088 177.584 0.166 0.000 1.186 39 A CA 1.871 53.982 52.037 0.123 0.000 0.620 39 A CB -1.249 17.816 19.000 0.109 0.000 0.822 39 A HN 0.390 nan 8.150 nan 0.000 0.443 40 G N -0.210 108.653 108.800 0.106 0.000 2.459 40 G HA2 -0.334 3.626 3.960 0.000 0.000 0.217 40 G HA3 -0.334 3.626 3.960 0.000 0.000 0.217 40 G C 1.562 176.572 174.900 0.183 0.000 1.183 40 G CA 1.055 46.229 45.100 0.123 0.000 0.776 40 G HN 0.593 nan 8.290 nan 0.000 0.552 41 N N 1.203 119.998 118.700 0.159 0.000 2.289 41 N HA -0.079 4.661 4.740 0.000 0.000 0.184 41 N C 2.448 178.127 175.510 0.282 0.000 1.016 41 N CA 1.136 54.317 53.050 0.218 0.000 0.872 41 N CB -0.117 38.457 38.487 0.146 0.000 0.973 41 N HN 0.272 nan 8.380 nan 0.000 0.433 42 A N 1.646 124.558 122.820 0.154 0.000 1.873 42 A HA -0.069 4.251 4.320 0.000 0.000 0.215 42 A C 2.193 179.867 177.584 0.150 0.000 1.186 42 A CA 0.618 52.677 52.037 0.036 0.000 0.616 42 A CB -0.740 18.103 19.000 -0.262 0.000 0.823 42 A HN 0.356 nan 8.150 nan 0.000 0.442 43 L N -1.501 119.895 121.223 0.288 0.000 2.201 43 L HA -0.140 4.200 4.340 0.000 0.000 0.212 43 L C 2.151 179.179 176.870 0.264 0.000 1.105 43 L CA 2.143 57.180 54.840 0.329 0.000 0.775 43 L CB -0.812 41.443 42.059 0.326 0.000 0.913 43 L HN 0.754 nan 8.230 nan 0.000 0.440 44 W N 1.528 122.878 121.300 0.083 0.000 2.388 44 W HA -0.199 4.461 4.660 0.000 0.000 0.294 44 W C 2.446 178.976 176.519 0.018 0.000 1.212 44 W CA 1.697 59.058 57.345 0.026 0.000 1.271 44 W CB -0.096 29.365 29.460 0.002 0.000 1.126 44 W HN -0.019 nan 8.180 nan 0.000 0.535 45 K N 0.123 120.460 120.400 -0.104 0.000 2.057 45 K HA -0.179 4.141 4.320 0.000 0.000 0.207 45 K C 1.886 178.332 176.600 -0.255 0.000 1.049 45 K CA 1.950 58.032 56.287 -0.341 0.000 0.931 45 K CB -0.302 32.144 32.500 -0.090 0.000 0.714 45 K HN 0.260 nan 8.250 nan 0.000 0.440 46 E N 0.399 120.551 120.200 -0.081 0.000 2.150 46 E HA -0.160 4.190 4.350 0.000 0.000 0.193 46 E C 2.041 178.608 176.600 -0.055 0.000 0.985 46 E CA 0.920 57.304 56.400 -0.027 0.000 0.814 46 E CB -0.075 29.672 29.700 0.079 0.000 0.752 46 E HN 0.317 nan 8.360 nan 0.000 0.466 47 A N 1.786 124.560 122.820 -0.076 0.000 1.898 47 A HA -0.158 4.163 4.320 0.000 0.000 0.216 47 A C 2.150 179.612 177.584 -0.204 0.000 1.181 47 A CA 0.920 52.920 52.037 -0.061 0.000 0.620 47 A CB -0.267 18.699 19.000 -0.057 0.000 0.819 47 A HN -0.008 nan 8.150 nan 0.000 0.442 48 R N -0.152 120.084 120.500 -0.439 0.000 2.083 48 R HA -0.033 4.307 4.340 0.000 0.000 0.237 48 R C 1.518 177.669 176.300 -0.248 0.000 1.137 48 R CA 1.242 57.061 56.100 -0.468 0.000 0.951 48 R CB -0.787 29.035 30.300 -0.796 0.000 0.851 48 R HN 0.580 nan 8.270 nan 0.000 0.434 49 L N 0.740 121.845 121.223 -0.197 0.000 2.693 49 L HA 0.134 4.474 4.340 0.000 0.000 0.242 49 L C 0.674 177.507 176.870 -0.062 0.000 1.157 49 L CA 0.200 54.973 54.840 -0.111 0.000 0.929 49 L CB -0.733 41.274 42.059 -0.088 0.000 1.103 49 L HN 0.293 nan 8.230 nan 0.000 0.430 50 G N 2.194 110.960 108.800 -0.057 0.000 2.797 50 G HA2 -0.230 3.730 3.960 0.000 0.000 0.686 50 G HA3 -0.230 3.730 3.960 0.000 0.000 0.686 50 G C -0.179 174.732 174.900 0.018 0.000 1.452 50 G CA -0.121 44.974 45.100 -0.007 0.000 0.986 50 G HN 0.740 nan 8.290 nan 0.000 0.595 51 R N -1.593 118.936 120.500 0.049 0.000 4.076 51 R HA 0.187 4.527 4.340 0.000 0.000 0.289 51 R C -0.297 176.051 176.300 0.080 0.000 0.753 51 R CA -0.369 55.762 56.100 0.051 0.000 1.113 51 R CB -1.417 28.908 30.300 0.042 0.000 1.483 51 R HN 2.015 nan 8.270 nan 0.000 0.507 52 V N 1.362 121.311 119.914 0.059 0.000 2.484 52 V HA 0.240 4.360 4.120 0.000 0.000 0.276 52 V C 0.382 176.468 176.094 -0.013 0.000 0.976 52 V CA 1.237 63.560 62.300 0.039 0.000 1.141 52 V CB 0.222 32.051 31.823 0.010 0.000 0.975 52 V HN 1.108 nan 8.190 nan 0.000 0.466 53 D N 3.779 124.154 120.400 -0.042 0.000 4.276 53 D HA -0.182 4.458 4.640 0.000 0.000 0.222 53 D C 0.654 176.915 176.300 -0.065 0.000 0.458 53 D CA 0.371 54.312 54.000 -0.098 0.000 0.660 53 D CB -1.632 39.145 40.800 -0.038 0.000 1.643 53 D HN 0.657 nan 8.370 nan 0.000 0.106 54 W N 1.986 123.302 121.300 0.026 0.000 2.305 54 W HA -0.082 4.578 4.660 0.000 0.000 0.308 54 W C 1.561 178.111 176.519 0.052 0.000 1.226 54 W CA 1.949 59.323 57.345 0.047 0.000 1.253 54 W CB -1.387 28.107 29.460 0.057 0.000 1.146 54 W HN 0.141 nan 8.180 nan 0.000 0.507 55 A N 1.975 124.266 122.820 -0.882 0.000 1.877 55 A HA -0.025 4.295 4.320 0.000 0.000 0.216 55 A C 2.397 179.816 177.584 -0.274 0.000 1.186 55 A CA 3.172 54.703 52.037 -0.843 0.000 0.620 55 A CB -1.311 16.916 19.000 -1.288 0.000 0.822 55 A HN 0.429 nan 8.150 nan 0.000 0.443 56 A N -0.217 122.452 122.820 -0.252 0.000 1.855 56 A HA 0.182 4.502 4.320 0.000 0.000 0.215 56 A C 2.557 180.126 177.584 -0.025 0.000 1.191 56 A CA 2.215 54.179 52.037 -0.122 0.000 0.613 56 A CB -1.207 17.717 19.000 -0.126 0.000 0.829 56 A HN 1.141 nan 8.150 nan 0.000 0.442 57 A N 0.422 123.246 122.820 0.007 0.000 1.917 57 A HA -0.179 4.141 4.320 0.000 0.000 0.219 57 A C 2.545 180.206 177.584 0.128 0.000 1.182 57 A CA 2.782 54.866 52.037 0.079 0.000 0.633 57 A CB -1.102 17.961 19.000 0.105 0.000 0.819 57 A HN 1.095 nan 8.150 nan 0.000 0.448 58 S N -0.708 115.084 115.700 0.154 0.000 2.402 58 S HA -0.166 4.304 4.470 0.000 0.000 0.229 58 S C 2.041 176.704 174.600 0.104 0.000 1.021 58 S CA 1.175 59.477 58.200 0.170 0.000 0.974 58 S CB -0.432 62.933 63.200 0.275 0.000 0.800 58 S HN 0.588 nan 8.310 nan 0.000 0.484 59 R N 0.213 120.756 120.500 0.072 0.000 2.083 59 R HA -0.168 4.172 4.340 0.000 0.000 0.237 59 R C 2.506 178.833 176.300 0.046 0.000 1.137 59 R CA 1.879 58.004 56.100 0.041 0.000 0.951 59 R CB -0.575 29.730 30.300 0.008 0.000 0.851 59 R HN 0.694 nan 8.270 nan 0.000 0.434 60 H N 0.331 119.376 119.070 -0.041 0.000 2.321 60 H HA -0.096 4.461 4.556 0.000 0.000 0.300 60 H C 1.934 177.236 175.328 -0.043 0.000 1.087 60 H CA 1.848 57.852 56.048 -0.074 0.000 1.319 60 H CB -0.297 29.410 29.762 -0.092 0.000 1.379 60 H HN 0.143 nan 8.280 nan 0.000 0.501 61 L N 0.244 121.419 121.223 -0.081 0.000 2.042 61 L HA -0.204 4.136 4.340 0.000 0.000 0.210 61 L C 2.543 179.376 176.870 -0.063 0.000 1.076 61 L CA 1.906 56.684 54.840 -0.104 0.000 0.749 61 L CB -0.427 41.644 42.059 0.019 0.000 0.893 61 L HN 0.368 nan 8.230 nan 0.000 0.432 62 K N 0.055 120.444 120.400 -0.018 0.000 2.063 62 K HA -0.273 4.047 4.320 0.000 0.000 0.208 62 K C 2.287 178.886 176.600 -0.002 0.000 1.048 62 K CA 1.589 57.879 56.287 0.005 0.000 0.928 62 K CB -0.075 32.438 32.500 0.021 0.000 0.713 62 K HN 0.139 nan 8.250 nan 0.000 0.442 63 K N 0.963 121.329 120.400 -0.057 0.000 1.985 63 K HA -0.090 4.230 4.320 0.000 0.000 0.210 63 K C 0.835 177.438 176.600 0.004 0.000 1.047 63 K CA 1.209 57.459 56.287 -0.063 0.000 0.932 63 K CB -0.358 32.045 32.500 -0.162 0.000 0.716 63 K HN 0.036 nan 8.250 nan 0.000 0.439 67 S N 1.312 117.165 115.700 0.254 0.000 2.423 67 S HA 0.341 4.811 4.470 0.000 0.000 0.231 67 S C 0.035 174.599 174.600 -0.061 0.000 1.014 67 S CA 0.717 58.968 58.200 0.085 0.000 0.965 67 S CB -0.341 62.904 63.200 0.074 0.000 0.785 67 S HN 0.579 nan 8.310 nan 0.000 0.495 68 F N 1.819 121.838 119.950 0.116 0.000 2.379 68 F HA 0.526 5.053 4.527 0.000 0.000 0.332 68 F C 0.284 176.105 175.800 0.035 0.000 1.096 68 F CA -1.566 56.474 58.000 0.068 0.000 1.105 68 F CB 0.523 39.542 39.000 0.031 0.000 1.189 68 F HN -0.229 nan 8.300 nan 0.000 0.515 69 K N 1.061 121.578 120.400 0.194 0.000 2.202 69 K HA 0.515 4.835 4.320 0.000 0.000 0.264 69 K C -1.402 175.249 176.600 0.085 0.000 1.010 69 K CA -0.200 56.151 56.287 0.107 0.000 0.940 69 K CB 0.886 33.434 32.500 0.080 0.000 0.983 69 K HN 0.439 nan 8.250 nan 0.000 0.475 70 V N 5.921 125.839 119.914 0.007 0.000 2.350 70 V HA 0.294 4.414 4.120 0.000 0.000 0.285 70 V C 0.049 176.080 176.094 -0.104 0.000 1.014 70 V CA -0.866 61.370 62.300 -0.106 0.000 0.831 70 V CB 0.854 32.513 31.823 -0.273 0.000 1.000 70 V HN 0.686 nan 8.190 nan 0.000 0.433 71 L N 2.723 123.902 121.223 -0.073 0.000 2.474 71 L HA 0.334 4.674 4.340 0.000 0.000 0.259 71 L C 0.761 177.632 176.870 0.003 0.000 1.232 71 L CA -0.191 54.635 54.840 -0.022 0.000 0.821 71 L CB 0.454 42.509 42.059 -0.007 0.000 1.108 71 L HN 0.598 nan 8.230 nan 0.000 0.495 72 E N 0.209 120.442 120.200 0.056 0.000 2.331 72 E HA 0.039 4.389 4.350 0.000 0.000 0.272 72 E C -0.917 175.749 176.600 0.109 0.000 1.036 72 E CA -0.693 55.773 56.400 0.109 0.000 0.864 72 E CB 0.730 30.480 29.700 0.083 0.000 1.035 72 E HN 0.335 nan 8.360 nan 0.000 0.408 73 D N 4.326 124.814 120.400 0.147 0.000 2.506 73 D HA 0.035 4.675 4.640 0.000 0.000 0.234 73 D C -2.101 174.247 176.300 0.081 0.000 1.143 73 D CA -0.617 53.447 54.000 0.106 0.000 0.871 73 D CB 0.259 41.112 40.800 0.089 0.000 1.190 73 D HN 0.220 nan 8.370 nan 0.000 0.459 74 P HA 0.311 nan 4.420 nan 0.000 0.278 74 P C -2.614 174.704 177.300 0.030 0.000 1.258 74 P CA -1.481 61.674 63.100 0.092 0.000 0.811 74 P CB -0.116 31.646 31.700 0.104 0.000 1.063 75 P HA 0.134 nan 4.420 nan 0.000 0.270 75 P C 0.913 178.176 177.300 -0.060 0.000 1.242 75 P CA -0.134 62.945 63.100 -0.035 0.000 0.768 75 P CB 0.272 31.941 31.700 -0.051 0.000 0.820 76 L N 2.612 123.865 121.223 0.049 0.000 2.137 76 L HA -0.281 4.059 4.340 0.000 0.000 0.213 76 L C 1.697 178.629 176.870 0.104 0.000 1.085 76 L CA 1.900 56.850 54.840 0.184 0.000 0.760 76 L CB -0.323 41.806 42.059 0.116 0.000 0.893 76 L HN 0.284 nan 8.230 nan 0.000 0.434 77 D N -0.001 120.397 120.400 -0.002 0.000 2.120 77 D HA -0.247 4.393 4.640 0.000 0.000 0.191 77 D C 2.041 178.287 176.300 -0.089 0.000 0.994 77 D CA 1.917 55.898 54.000 -0.032 0.000 0.838 77 D CB -0.081 40.694 40.800 -0.041 0.000 0.976 77 D HN 0.414 nan 8.370 nan 0.000 0.447 78 E N 0.146 120.209 120.200 -0.227 0.000 2.058 78 E HA -0.102 4.248 4.350 0.000 0.000 0.194 78 E C 1.412 177.721 176.600 -0.486 0.000 0.997 78 E CA 0.289 56.432 56.400 -0.429 0.000 0.801 78 E CB -0.499 28.674 29.700 -0.878 0.000 0.746 78 E HN 0.177 nan 8.360 nan 0.000 0.450 82 V N 1.968 121.886 119.914 0.007 0.000 2.343 82 V HA -0.168 3.952 4.120 0.000 0.000 0.247 82 V C 2.524 178.632 176.094 0.025 0.000 1.051 82 V CA 2.330 64.649 62.300 0.031 0.000 1.036 82 V CB -0.623 31.233 31.823 0.054 0.000 0.654 82 V HN 0.511 nan 8.190 nan 0.000 0.451 83 A N 0.010 122.840 122.820 0.017 0.000 1.892 83 A HA -0.189 4.131 4.320 0.000 0.000 0.218 83 A C 2.400 180.009 177.584 0.041 0.000 1.188 83 A CA 2.460 54.520 52.037 0.038 0.000 0.631 83 A CB -0.770 18.286 19.000 0.094 0.000 0.822 83 A HN 0.343 nan 8.150 nan 0.000 0.447 84 V N -0.159 119.780 119.914 0.042 0.000 2.244 84 V HA -0.245 3.875 4.120 0.000 0.000 0.244 84 V C 2.369 178.478 176.094 0.024 0.000 1.042 84 V CA 2.202 64.521 62.300 0.031 0.000 1.006 84 V CB -1.024 30.816 31.823 0.027 0.000 0.641 84 V HN 0.635 nan 8.190 nan 0.000 0.446 85 E N -0.077 120.138 120.200 0.025 0.000 2.209 85 E HA -0.195 4.155 4.350 0.000 0.000 0.196 85 E C 2.094 178.707 176.600 0.023 0.000 0.993 85 E CA 1.066 57.480 56.400 0.023 0.000 0.819 85 E CB -0.085 29.631 29.700 0.026 0.000 0.745 85 E HN 0.532 nan 8.360 nan 0.000 0.477 86 R N -0.946 119.569 120.500 0.026 0.000 2.397 86 R HA 0.155 4.495 4.340 0.000 0.000 0.241 86 R C 0.745 177.058 176.300 0.022 0.000 0.914 86 R CA 0.429 56.544 56.100 0.024 0.000 1.071 86 R CB 1.105 31.423 30.300 0.029 0.000 1.116 86 R HN 0.146 nan 8.270 nan 0.000 0.524 87 G N 2.001 110.814 108.800 0.022 0.000 2.221 87 G HA2 -0.273 3.687 3.960 0.000 0.000 0.265 87 G HA3 -0.273 3.687 3.960 0.000 0.000 0.265 87 G C -0.036 174.877 174.900 0.021 0.000 1.041 87 G CA 0.176 45.287 45.100 0.019 0.000 0.807 87 G HN 0.150 nan 8.290 nan 0.000 0.502 88 L N 0.081 121.320 121.223 0.027 0.000 2.358 88 L HA 0.708 5.048 4.340 0.000 0.000 0.268 88 L C 1.566 178.457 176.870 0.036 0.000 1.032 88 L CA -0.578 54.281 54.840 0.032 0.000 0.805 88 L CB 1.331 43.412 42.059 0.037 0.000 1.253 88 L HN 0.359 nan 8.230 nan 0.000 0.452 89 T N -2.882 111.694 114.554 0.038 0.000 2.729 89 T HA 0.071 4.421 4.350 0.000 0.000 0.298 89 T C 0.742 175.487 174.700 0.076 0.000 1.013 89 T CA -0.069 62.050 62.100 0.031 0.000 0.957 89 T CB 0.452 69.313 68.868 -0.012 0.000 1.130 89 T HN 0.426 nan 8.240 nan 0.000 0.526 90 F N -0.013 119.897 119.950 -0.066 0.000 2.206 90 F HA 0.057 4.584 4.527 0.000 0.000 0.298 90 F C 2.000 177.903 175.800 0.170 0.000 1.090 90 F CA 0.870 58.877 58.000 0.011 0.000 1.323 90 F CB -0.503 38.480 39.000 -0.029 0.000 1.028 90 F HN 0.523 nan 8.300 nan 0.000 0.492 91 Y N 0.862 121.229 120.300 0.112 0.000 2.089 91 Y HA -0.225 4.325 4.550 0.000 0.000 0.282 91 Y C 2.544 178.507 175.900 0.105 0.000 1.139 91 Y CA 1.250 59.401 58.100 0.085 0.000 1.123 91 Y CB -1.507 37.055 38.460 0.170 0.000 0.980 91 Y HN 0.052 nan 8.280 nan 0.000 0.493 92 D N -0.248 120.332 120.400 0.301 0.000 2.133 92 D HA -0.175 4.465 4.640 0.000 0.000 0.195 92 D C 2.283 178.682 176.300 0.165 0.000 0.997 92 D CA 1.514 55.659 54.000 0.241 0.000 0.840 92 D CB -0.530 40.346 40.800 0.128 0.000 0.947 92 D HN 0.292 nan 8.370 nan 0.000 0.452 93 A N 0.564 123.406 122.820 0.037 0.000 1.908 93 A HA -0.204 4.116 4.320 0.000 0.000 0.218 93 A C 2.458 179.995 177.584 -0.079 0.000 1.181 93 A CA 2.095 54.105 52.037 -0.044 0.000 0.627 93 A CB -0.703 18.206 19.000 -0.151 0.000 0.818 93 A HN 0.181 nan 8.150 nan 0.000 0.445 94 S N -1.112 114.454 115.700 -0.223 0.000 2.372 94 S HA -0.236 4.234 4.470 0.000 0.000 0.227 94 S C 1.815 176.321 174.600 -0.157 0.000 1.044 94 S CA 1.979 60.015 58.200 -0.273 0.000 1.050 94 S CB -0.661 62.294 63.200 -0.408 0.000 0.901 94 S HN 0.694 nan 8.310 nan 0.000 0.447 95 Y N 1.497 121.791 120.300 -0.011 0.000 2.145 95 Y HA -0.109 4.441 4.550 0.000 0.000 0.286 95 Y C 2.720 178.625 175.900 0.008 0.000 1.145 95 Y CA 0.817 58.918 58.100 0.002 0.000 1.148 95 Y CB -0.784 37.674 38.460 -0.003 0.000 0.981 95 Y HN 0.271 nan 8.280 nan 0.000 0.507 96 A N -0.537 122.387 122.820 0.172 0.000 1.908 96 A HA -0.265 4.055 4.320 0.000 0.000 0.218 96 A C 2.040 179.666 177.584 0.071 0.000 1.181 96 A CA 1.837 53.935 52.037 0.102 0.000 0.627 96 A CB -1.334 17.718 19.000 0.087 0.000 0.818 96 A HN 0.584 nan 8.150 nan 0.000 0.445 97 Y N 0.591 120.874 120.300 -0.029 0.000 2.070 97 Y HA -0.192 4.359 4.550 0.000 0.000 0.279 97 Y C 2.476 178.356 175.900 -0.034 0.000 1.134 97 Y CA 2.123 60.197 58.100 -0.042 0.000 1.113 97 Y CB -0.640 37.773 38.460 -0.078 0.000 0.981 97 Y HN 0.050 nan 8.280 nan 0.000 0.487 98 V N 0.781 120.673 119.914 -0.037 0.000 2.282 98 V HA -0.396 3.725 4.120 0.000 0.000 0.249 98 V C 2.672 178.689 176.094 -0.128 0.000 1.057 98 V CA 1.985 64.220 62.300 -0.109 0.000 1.032 98 V CB -1.768 30.039 31.823 -0.026 0.000 0.645 98 V HN 0.612 nan 8.190 nan 0.000 0.447 99 A N -0.397 122.393 122.820 -0.051 0.000 1.865 99 A HA -0.281 4.039 4.320 0.000 0.000 0.217 99 A C 2.191 179.723 177.584 -0.087 0.000 1.191 99 A CA 2.196 54.214 52.037 -0.030 0.000 0.623 99 A CB -0.529 18.488 19.000 0.029 0.000 0.826 99 A HN 0.649 nan 8.150 nan 0.000 0.444 100 E N -0.044 120.084 120.200 -0.120 0.000 2.015 100 E HA -0.152 4.198 4.350 0.000 0.000 0.191 100 E C 2.443 178.921 176.600 -0.203 0.000 0.991 100 E CA 1.506 57.825 56.400 -0.136 0.000 0.802 100 E CB -0.314 29.316 29.700 -0.116 0.000 0.759 100 E HN 0.771 nan 8.360 nan 0.000 0.447 101 S N 0.606 116.080 115.700 -0.376 0.000 2.402 101 S HA -0.137 4.333 4.470 0.000 0.000 0.233 101 S C 1.996 176.459 174.600 -0.228 0.000 1.030 101 S CA 1.493 59.450 58.200 -0.405 0.000 1.003 101 S CB -0.169 62.528 63.200 -0.839 0.000 0.813 101 S HN -0.022 nan 8.310 nan 0.000 0.477 102 S N 0.493 116.082 115.700 -0.184 0.000 2.575 102 S HA 0.454 4.925 4.470 0.000 0.000 0.215 102 S C 1.041 175.590 174.600 -0.086 0.000 0.966 102 S CA 0.275 58.411 58.200 -0.107 0.000 0.911 102 S CB -0.111 63.043 63.200 -0.077 0.000 0.780 102 S HN 1.174 nan 8.310 nan 0.000 0.514 103 G N 1.859 110.602 108.800 -0.096 0.000 2.351 103 G HA2 -0.226 3.734 3.960 0.000 0.000 0.297 103 G HA3 -0.226 3.734 3.960 0.000 0.000 0.297 103 G C -0.422 174.427 174.900 -0.084 0.000 1.054 103 G CA 0.142 45.193 45.100 -0.081 0.000 1.123 103 G HN 0.435 nan 8.290 nan 0.000 0.512 104 L N -1.195 119.978 121.223 -0.083 0.000 2.359 104 L HA 0.675 5.015 4.340 0.000 0.000 0.256 104 L C 0.312 177.136 176.870 -0.078 0.000 1.026 104 L CA -1.526 53.258 54.840 -0.095 0.000 0.828 104 L CB 2.209 44.234 42.059 -0.057 0.000 1.406 104 L HN -0.042 nan 8.230 nan 0.000 0.413 105 V N 2.574 122.422 119.914 -0.110 0.000 2.385 105 V HA 0.224 4.345 4.120 0.000 0.000 0.269 105 V C 0.126 176.281 176.094 0.102 0.000 1.043 105 V CA -0.327 61.962 62.300 -0.018 0.000 0.906 105 V CB 1.371 33.167 31.823 -0.044 0.000 0.995 105 V HN 0.432 nan 8.190 nan 0.000 0.467 106 L N 6.812 128.081 121.223 0.076 0.000 2.360 106 L HA 0.385 4.725 4.340 0.000 0.000 0.276 106 L C -0.488 176.426 176.870 0.073 0.000 1.121 106 L CA -0.062 54.827 54.840 0.082 0.000 0.845 106 L CB 1.377 43.473 42.059 0.062 0.000 1.143 106 L HN 0.416 nan 8.230 nan 0.000 0.452 107 V N 4.696 124.642 119.914 0.054 0.000 2.333 107 V HA 0.400 4.520 4.120 0.000 0.000 0.274 107 V C 0.231 176.282 176.094 -0.071 0.000 1.028 107 V CA -0.282 62.014 62.300 -0.007 0.000 0.851 107 V CB 1.135 32.927 31.823 -0.052 0.000 1.000 107 V HN 0.863 nan 8.190 nan 0.000 0.456 108 T N 3.171 117.684 114.554 -0.069 0.000 2.883 108 T HA 0.411 4.761 4.350 0.000 0.000 0.301 108 T C 0.074 174.733 174.700 -0.069 0.000 1.158 108 T CA -0.293 61.745 62.100 -0.104 0.000 1.007 108 T CB 2.316 71.113 68.868 -0.118 0.000 1.186 108 T HN 0.514 nan 8.240 nan 0.000 0.499 109 Q N 1.014 120.771 119.800 -0.072 0.000 2.384 109 Q HA 0.263 4.603 4.340 0.000 0.000 0.207 109 Q C 0.113 176.091 176.000 -0.036 0.000 0.904 109 Q CA 0.141 55.919 55.803 -0.041 0.000 0.933 109 Q CB 0.392 29.111 28.738 -0.031 0.000 1.077 109 Q HN 0.637 nan 8.270 nan 0.000 0.522 110 D N -0.101 120.269 120.400 -0.050 0.000 2.338 110 D HA -0.001 4.639 4.640 0.000 0.000 0.255 110 D C 0.469 176.756 176.300 -0.021 0.000 1.237 110 D CA -0.014 53.965 54.000 -0.035 0.000 0.883 110 D CB 0.796 41.570 40.800 -0.044 0.000 1.087 110 D HN -0.061 nan 8.370 nan 0.000 0.485 111 R N 2.821 123.315 120.500 -0.011 0.000 2.117 111 R HA -0.174 4.166 4.340 0.000 0.000 0.243 111 R C 1.669 177.968 176.300 -0.001 0.000 1.143 111 R CA 1.154 57.251 56.100 -0.005 0.000 0.968 111 R CB -0.252 30.047 30.300 -0.001 0.000 0.863 111 R HN 0.474 nan 8.270 nan 0.000 0.444 112 E N 0.148 120.348 120.200 -0.000 0.000 2.031 112 E HA -0.077 4.273 4.350 0.000 0.000 0.193 112 E C 1.827 178.432 176.600 0.008 0.000 0.994 112 E CA 1.085 57.488 56.400 0.005 0.000 0.800 112 E CB -0.270 29.435 29.700 0.008 0.000 0.752 112 E HN 0.241 nan 8.360 nan 0.000 0.447 113 L N -0.035 121.191 121.223 0.004 0.000 2.083 113 L HA -0.140 4.200 4.340 0.000 0.000 0.209 113 L C 2.459 179.334 176.870 0.007 0.000 1.083 113 L CA 0.724 55.570 54.840 0.009 0.000 0.752 113 L CB -0.201 41.855 42.059 -0.005 0.000 0.899 113 L HN 0.262 nan 8.230 nan 0.000 0.433 114 L N -0.858 120.364 121.223 -0.001 0.000 2.046 114 L HA -0.227 4.113 4.340 0.000 0.000 0.208 114 L C 2.647 179.521 176.870 0.007 0.000 1.077 114 L CA 1.375 56.216 54.840 0.001 0.000 0.747 114 L CB -0.288 41.769 42.059 -0.003 0.000 0.896 114 L HN 0.268 nan 8.230 nan 0.000 0.432 115 A N -0.556 122.268 122.820 0.007 0.000 1.929 115 A HA -0.154 4.166 4.320 0.000 0.000 0.216 115 A C 1.980 179.571 177.584 0.011 0.000 1.176 115 A CA 1.209 53.251 52.037 0.008 0.000 0.628 115 A CB -0.163 18.842 19.000 0.007 0.000 0.816 115 A HN 0.358 nan 8.150 nan 0.000 0.444 116 K N -0.027 120.382 120.400 0.014 0.000 2.410 116 K HA 0.141 4.461 4.320 0.000 0.000 0.200 116 K C -0.759 175.854 176.600 0.022 0.000 1.023 116 K CA 0.165 56.463 56.287 0.018 0.000 1.149 116 K CB 0.449 32.963 32.500 0.022 0.000 0.859 116 K HN 0.264 nan 8.250 nan 0.000 0.514 117 T N 1.003 115.568 114.554 0.019 0.000 2.841 117 T HA 0.219 4.569 4.350 0.000 0.000 0.285 117 T C -0.562 174.144 174.700 0.011 0.000 0.991 117 T CA -0.784 61.328 62.100 0.020 0.000 0.966 117 T CB 1.631 70.516 68.868 0.027 0.000 0.962 117 T HN -0.087 nan 8.240 nan 0.000 0.438 118 K N 2.113 122.516 120.400 0.005 0.000 2.315 118 K HA 0.342 4.662 4.320 0.000 0.000 0.281 118 K C 1.293 177.891 176.600 -0.004 0.000 1.086 118 K CA 1.028 57.314 56.287 -0.002 0.000 1.042 118 K CB -0.368 32.126 32.500 -0.010 0.000 0.949 118 K HN 0.971 nan 8.250 nan 0.000 0.450 119 G N 1.825 110.626 108.800 0.001 0.000 2.176 119 G HA2 -0.276 3.684 3.960 0.000 0.000 0.232 119 G HA3 -0.276 3.684 3.960 0.000 0.000 0.232 119 G C 0.274 175.185 174.900 0.018 0.000 0.986 119 G CA -0.189 44.913 45.100 0.003 0.000 0.643 119 G HN 0.810 nan 8.290 nan 0.000 0.522 120 A N 0.175 123.007 122.820 0.020 0.000 2.507 120 A HA 0.644 4.964 4.320 0.000 0.000 0.235 120 A C 0.683 178.285 177.584 0.030 0.000 1.070 120 A CA 0.922 52.976 52.037 0.028 0.000 0.768 120 A CB 0.027 19.037 19.000 0.018 0.000 1.011 120 A HN 1.845 nan 8.150 nan 0.000 0.502 121 I N -1.679 118.913 120.570 0.036 0.000 3.095 121 I HA 0.636 4.806 4.170 0.000 0.000 0.310 121 I C -0.941 175.179 176.117 0.006 0.000 1.196 121 I CA -1.150 60.167 61.300 0.028 0.000 0.985 121 I CB 2.346 40.376 38.000 0.051 0.000 1.250 121 I HN 0.687 nan 8.210 nan 0.000 0.446 122 D N 2.619 123.016 120.400 -0.004 0.000 2.529 122 D HA 0.248 4.888 4.640 0.000 0.000 0.273 122 D C 0.952 177.234 176.300 -0.030 0.000 1.197 122 D CA -0.648 53.341 54.000 -0.017 0.000 1.070 122 D CB 1.560 42.355 40.800 -0.007 0.000 1.134 122 D HN 0.340 nan 8.370 nan 0.000 0.590 123 V N 0.468 120.366 119.914 -0.028 0.000 2.407 123 V HA -0.272 3.848 4.120 0.000 0.000 0.248 123 V C 2.426 178.514 176.094 -0.010 0.000 1.055 123 V CA 2.608 64.889 62.300 -0.031 0.000 1.049 123 V CB -1.162 30.660 31.823 -0.002 0.000 0.662 123 V HN 0.733 nan 8.190 nan 0.000 0.455 124 E N -0.041 120.165 120.200 0.010 0.000 2.047 124 E HA -0.213 4.138 4.350 0.000 0.000 0.191 124 E C 2.041 178.632 176.600 -0.014 0.000 0.987 124 E CA 1.872 58.278 56.400 0.010 0.000 0.799 124 E CB -0.856 28.854 29.700 0.017 0.000 0.752 124 E HN 0.480 nan 8.360 nan 0.000 0.449 125 T N 1.539 116.084 114.554 -0.015 0.000 2.665 125 T HA -0.180 4.170 4.350 0.000 0.000 0.268 125 T C 1.763 176.439 174.700 -0.041 0.000 1.035 125 T CA 1.467 63.558 62.100 -0.015 0.000 1.151 125 T CB -0.374 68.494 68.868 -0.000 0.000 0.862 125 T HN 0.144 nan 8.240 nan 0.000 0.438 126 L N 1.003 122.175 121.223 -0.086 0.000 2.012 126 L HA 0.011 4.351 4.340 0.000 0.000 0.210 126 L C 2.152 178.919 176.870 -0.172 0.000 1.073 126 L CA 1.626 56.347 54.840 -0.200 0.000 0.748 126 L CB -0.727 41.147 42.059 -0.308 0.000 0.891 126 L HN 0.261 nan 8.230 nan 0.000 0.431 127 L N -0.832 120.334 121.223 -0.096 0.000 2.191 127 L HA -0.163 4.177 4.340 0.000 0.000 0.212 127 L C 2.457 179.295 176.870 -0.053 0.000 1.103 127 L CA 1.214 56.023 54.840 -0.053 0.000 0.769 127 L CB -0.740 41.311 42.059 -0.013 0.000 0.908 127 L HN 0.449 nan 8.230 nan 0.000 0.438 128 V N -3.433 116.453 119.914 -0.047 0.000 2.649 128 V HA -0.084 4.036 4.120 0.000 0.000 0.248 128 V C 2.456 178.528 176.094 -0.037 0.000 1.054 128 V CA 0.721 63.001 62.300 -0.033 0.000 1.073 128 V CB -0.547 31.265 31.823 -0.019 0.000 0.699 128 V HN 0.303 nan 8.190 nan 0.000 0.463 129 R N 0.357 120.830 120.500 -0.044 0.000 2.081 129 R HA 0.049 4.389 4.340 0.000 0.000 0.235 129 R C 2.405 178.657 176.300 -0.080 0.000 1.131 129 R CA 1.949 58.033 56.100 -0.026 0.000 0.960 129 R CB -0.555 29.764 30.300 0.031 0.000 0.856 129 R HN 0.472 nan 8.270 nan 0.000 0.436 130 L N 0.167 121.284 121.223 -0.178 0.000 2.046 130 L HA -0.101 4.239 4.340 0.000 0.000 0.208 130 L C 2.569 179.304 176.870 -0.224 0.000 1.077 130 L CA 1.092 55.695 54.840 -0.395 0.000 0.747 130 L CB -0.636 41.103 42.059 -0.533 0.000 0.896 130 L HN 0.223 nan 8.230 nan 0.000 0.432 131 A N -0.199 122.575 122.820 -0.076 0.000 2.186 131 A HA -0.039 4.281 4.320 0.000 0.000 0.219 131 A C 2.254 179.845 177.584 0.012 0.000 1.159 131 A CA 1.635 53.676 52.037 0.006 0.000 0.680 131 A CB -0.425 18.575 19.000 0.001 0.000 0.787 131 A HN 0.448 nan 8.150 nan 0.000 0.467 132 A N -1.473 121.341 122.820 -0.010 0.000 2.167 132 A HA 0.290 4.610 4.320 0.000 0.000 0.208 132 A C 1.201 178.796 177.584 0.018 0.000 1.198 132 A CA 0.026 52.066 52.037 0.006 0.000 0.863 132 A CB 0.071 19.072 19.000 0.001 0.000 0.904 132 A HN 0.594 nan 8.150 nan 0.000 0.484 133 Q N 0.000 119.801 119.800 0.002 0.000 2.315 133 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 133 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 133 Q CB 0.000 28.732 28.738 -0.009 0.000 1.108 133 Q HN 0.000 nan 8.270 nan 0.000 0.481