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 2lig_1_B DATA FIRST_RESID 25 DATA SEQUENCE MGGLLFSSLQ HCQQGFVISN ELRQQQSELT STWDLMLQTR INLSRSAARM DATA SEQUENCE MMDASNQQSS AKTDLLQNAK TTLAQAAAHY ANFKNMTPLP AMAEASANVD DATA SEQUENCE EKYQRYQAAL AELIQFLDNG NMDAYFAQPT QGMQNALGEA LGNYARVSEN DATA SEQUENCE LYRQTFD 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 25 M HA 0.000 nan 4.480 nan 0.000 0.227 25 M C 0.000 176.307 176.300 0.011 0.000 1.140 25 M CA 0.000 55.305 55.300 0.009 0.000 0.988 25 M CB 0.000 32.604 32.600 0.006 0.000 1.302 26 G N 0.902 109.707 108.800 0.008 0.000 5.431 26 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.322 26 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.322 26 G C 0.833 175.736 174.900 0.006 0.000 1.370 26 G CA 1.067 46.171 45.100 0.007 0.000 0.963 26 G HN 2.169 nan 8.290 nan 0.000 0.797 27 G N -1.683 107.122 108.800 0.009 0.000 2.521 27 G HA2 0.499 4.458 3.960 -0.001 0.000 0.589 27 G HA3 0.499 4.458 3.960 -0.001 0.000 0.589 27 G C -1.184 173.721 174.900 0.009 0.000 1.501 27 G CA -0.035 45.069 45.100 0.007 0.000 0.887 27 G HN 1.234 nan 8.290 nan 0.000 0.654 28 L N 1.717 122.949 121.223 0.015 0.000 2.344 28 L HA 0.616 4.955 4.340 -0.001 0.000 0.272 28 L C 1.315 178.163 176.870 -0.038 0.000 1.035 28 L CA -1.003 53.853 54.840 0.026 0.000 0.807 28 L CB 1.490 43.595 42.059 0.076 0.000 1.237 28 L HN 0.518 nan 8.230 nan 0.000 0.442 29 L N 1.398 122.531 121.223 -0.149 0.000 2.616 29 L HA 0.286 4.626 4.340 -0.001 0.000 0.229 29 L C -0.376 176.041 176.870 -0.755 0.000 1.110 29 L CA 0.586 55.147 54.840 -0.465 0.000 0.884 29 L CB -0.522 41.032 42.059 -0.841 0.000 1.115 29 L HN 0.313 nan 8.230 nan 0.000 0.481 30 F N -1.011 118.984 119.950 0.074 0.000 2.556 30 F HA 0.244 4.770 4.527 -0.001 0.000 0.314 30 F C 1.448 177.349 175.800 0.168 0.000 1.106 30 F CA -0.654 57.424 58.000 0.130 0.000 0.911 30 F CB 1.602 40.592 39.000 -0.017 0.000 1.190 30 F HN -0.187 nan 8.300 nan 0.000 0.448 31 S N -0.390 115.579 115.700 0.449 0.000 2.522 31 S HA 0.172 4.642 4.470 -0.001 0.000 0.227 31 S C 0.338 175.051 174.600 0.189 0.000 0.986 31 S CA 0.508 58.841 58.200 0.221 0.000 0.929 31 S CB -0.476 62.791 63.200 0.111 0.000 0.769 31 S HN 0.670 nan 8.310 nan 0.000 0.529 32 S N -0.945 114.899 115.700 0.240 0.000 2.615 32 S HA 0.462 4.931 4.470 -0.001 0.000 0.268 32 S C 0.144 174.812 174.600 0.113 0.000 1.146 32 S CA -0.796 57.491 58.200 0.145 0.000 0.818 32 S CB 0.605 63.871 63.200 0.111 0.000 1.111 32 S HN 0.079 nan 8.310 nan 0.000 0.465 33 L N 0.820 122.072 121.223 0.048 0.000 1.989 33 L HA -0.167 4.173 4.340 -0.001 0.000 0.211 33 L C 2.834 179.697 176.870 -0.012 0.000 1.071 33 L CA 2.670 57.503 54.840 -0.012 0.000 0.749 33 L CB -0.543 41.508 42.059 -0.013 0.000 0.890 33 L HN 1.045 nan 8.230 nan 0.000 0.431 34 Q N -0.538 119.281 119.800 0.032 0.000 2.096 34 Q HA -0.328 4.012 4.340 -0.001 0.000 0.204 34 Q C 2.054 178.116 176.000 0.104 0.000 0.982 34 Q CA 2.313 58.146 55.803 0.049 0.000 0.850 34 Q CB -0.523 28.246 28.738 0.052 0.000 0.901 34 Q HN 0.613 nan 8.270 nan 0.000 0.422 35 H N -0.628 118.461 119.070 0.031 0.000 2.353 35 H HA -0.103 4.453 4.556 -0.001 0.000 0.300 35 H C 2.086 177.421 175.328 0.011 0.000 1.090 35 H CA 1.741 57.837 56.048 0.081 0.000 1.327 35 H CB -0.933 28.931 29.762 0.169 0.000 1.383 35 H HN 0.479 nan 8.280 nan 0.000 0.508 36 C N 0.455 119.591 119.300 -0.272 0.000 2.436 36 C HA -0.117 4.342 4.460 -0.001 0.000 0.277 36 C C 2.722 177.424 174.990 -0.481 0.000 1.241 36 C CA 1.243 59.686 59.018 -0.960 0.000 1.721 36 C CB -0.943 26.258 27.740 -0.899 0.000 2.043 36 C HN 0.652 nan 8.230 nan 0.000 0.472 37 Q N -0.025 119.653 119.800 -0.203 0.000 2.112 37 Q HA -0.305 4.034 4.340 -0.001 0.000 0.206 37 Q C 2.221 178.245 176.000 0.040 0.000 0.987 37 Q CA 2.283 58.057 55.803 -0.048 0.000 0.858 37 Q CB -0.595 28.139 28.738 -0.007 0.000 0.905 37 Q HN 0.815 nan 8.270 nan 0.000 0.420 38 Q N -0.251 119.561 119.800 0.020 0.000 2.084 38 Q HA -0.143 4.197 4.340 -0.001 0.000 0.202 38 Q C 2.005 178.035 176.000 0.049 0.000 0.978 38 Q CA 1.550 57.388 55.803 0.058 0.000 0.844 38 Q CB -0.276 28.527 28.738 0.109 0.000 0.898 38 Q HN 0.424 nan 8.270 nan 0.000 0.426 39 G N 0.237 109.044 108.800 0.012 0.000 2.418 39 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.217 39 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.217 39 G C 1.152 176.089 174.900 0.062 0.000 1.158 39 G CA 0.667 45.792 45.100 0.042 0.000 0.771 39 G HN 0.497 nan 8.290 nan 0.000 0.545 40 F N 1.495 121.390 119.950 -0.092 0.000 2.134 40 F HA -0.099 4.428 4.527 -0.001 0.000 0.299 40 F C 2.623 178.422 175.800 -0.001 0.000 1.097 40 F CA 1.410 59.382 58.000 -0.046 0.000 1.264 40 F CB -0.382 38.564 39.000 -0.089 0.000 1.001 40 F HN 0.006 nan 8.300 nan 0.000 0.479 41 V N 1.300 121.134 119.914 -0.134 0.000 2.287 41 V HA -0.343 3.776 4.120 -0.001 0.000 0.248 41 V C 2.495 178.464 176.094 -0.209 0.000 1.053 41 V CA 2.292 64.461 62.300 -0.218 0.000 1.027 41 V CB -0.690 31.115 31.823 -0.030 0.000 0.646 41 V HN 0.411 nan 8.190 nan 0.000 0.447 42 I N -0.142 120.373 120.570 -0.092 0.000 2.142 42 I HA -0.243 3.927 4.170 -0.001 0.000 0.240 42 I C 2.721 178.820 176.117 -0.029 0.000 1.078 42 I CA 1.970 63.247 61.300 -0.038 0.000 1.343 42 I CB -0.622 37.391 38.000 0.022 0.000 1.046 42 I HN 0.336 nan 8.210 nan 0.000 0.405 43 S N 0.899 116.594 115.700 -0.009 0.000 2.368 43 S HA -0.218 4.251 4.470 -0.001 0.000 0.225 43 S C 1.985 176.565 174.600 -0.034 0.000 1.030 43 S CA 1.731 59.990 58.200 0.099 0.000 0.999 43 S CB -0.511 62.834 63.200 0.240 0.000 0.844 43 S HN 0.449 nan 8.310 nan 0.000 0.459 44 N N 0.432 118.962 118.700 -0.285 0.000 2.188 44 N HA -0.170 4.570 4.740 -0.001 0.000 0.184 44 N C 1.790 177.205 175.510 -0.158 0.000 1.018 44 N CA 1.601 54.452 53.050 -0.330 0.000 0.858 44 N CB -0.222 37.763 38.487 -0.837 0.000 0.989 44 N HN 0.497 nan 8.380 nan 0.000 0.426 45 E N 0.714 120.830 120.200 -0.140 0.000 2.046 45 E HA -0.072 4.277 4.350 -0.001 0.000 0.190 45 E C 2.049 178.651 176.600 0.003 0.000 0.982 45 E CA 0.552 56.915 56.400 -0.062 0.000 0.800 45 E CB -0.480 29.184 29.700 -0.061 0.000 0.756 45 E HN 0.163 nan 8.360 nan 0.000 0.449 46 L N 1.328 122.565 121.223 0.024 0.000 1.997 46 L HA -0.182 4.157 4.340 -0.001 0.000 0.216 46 L C 2.588 179.501 176.870 0.071 0.000 1.074 46 L CA 2.172 57.056 54.840 0.073 0.000 0.763 46 L CB -0.938 41.166 42.059 0.076 0.000 0.890 46 L HN 0.192 nan 8.230 nan 0.000 0.434 47 R N -1.065 119.455 120.500 0.033 0.000 2.103 47 R HA -0.231 4.109 4.340 -0.001 0.000 0.242 47 R C 2.274 178.596 176.300 0.035 0.000 1.142 47 R CA 1.948 58.061 56.100 0.022 0.000 0.960 47 R CB -0.156 30.151 30.300 0.012 0.000 0.858 47 R HN 0.530 nan 8.270 nan 0.000 0.439 48 Q N -0.342 119.478 119.800 0.034 0.000 2.079 48 Q HA -0.193 4.146 4.340 -0.001 0.000 0.200 48 Q C 2.271 178.322 176.000 0.085 0.000 0.974 48 Q CA 1.533 57.363 55.803 0.045 0.000 0.840 48 Q CB 0.003 28.756 28.738 0.026 0.000 0.898 48 Q HN 0.525 nan 8.270 nan 0.000 0.430 49 Q N 0.262 120.141 119.800 0.133 0.000 2.030 49 Q HA -0.263 4.076 4.340 -0.001 0.000 0.204 49 Q C 2.137 178.251 176.000 0.191 0.000 0.986 49 Q CA 1.569 57.533 55.803 0.268 0.000 0.843 49 Q CB -0.066 28.886 28.738 0.357 0.000 0.904 49 Q HN 0.207 nan 8.270 nan 0.000 0.420 50 Q N 0.248 120.130 119.800 0.137 0.000 2.079 50 Q HA -0.111 4.228 4.340 -0.001 0.000 0.200 50 Q C 2.028 178.021 176.000 -0.013 0.000 0.974 50 Q CA 1.919 57.755 55.803 0.055 0.000 0.840 50 Q CB -0.142 28.654 28.738 0.096 0.000 0.898 50 Q HN 0.231 nan 8.270 nan 0.000 0.430 51 S N 0.744 116.448 115.700 0.006 0.000 2.374 51 S HA -0.186 4.284 4.470 -0.001 0.000 0.227 51 S C 1.600 176.166 174.600 -0.057 0.000 1.037 51 S CA 1.503 59.693 58.200 -0.017 0.000 1.024 51 S CB -0.325 62.876 63.200 0.003 0.000 0.861 51 S HN 0.418 nan 8.310 nan 0.000 0.456 52 E N 0.566 120.751 120.200 -0.024 0.000 2.158 52 E HA 0.074 4.423 4.350 -0.001 0.000 0.191 52 E C 2.047 178.573 176.600 -0.123 0.000 0.982 52 E CA 0.230 56.611 56.400 -0.033 0.000 0.823 52 E CB -0.411 29.347 29.700 0.097 0.000 0.766 52 E HN 0.278 nan 8.360 nan 0.000 0.468 53 L N 1.247 122.330 121.223 -0.234 0.000 1.976 53 L HA -0.145 4.194 4.340 -0.001 0.000 0.209 53 L C 2.269 179.048 176.870 -0.152 0.000 1.071 53 L CA 1.899 56.525 54.840 -0.357 0.000 0.746 53 L CB -1.321 40.365 42.059 -0.621 0.000 0.890 53 L HN 0.084 nan 8.230 nan 0.000 0.432 54 T N -1.173 113.316 114.554 -0.108 0.000 2.737 54 T HA -0.196 4.153 4.350 -0.001 0.000 0.269 54 T C 2.037 176.729 174.700 -0.013 0.000 1.040 54 T CA 1.709 63.803 62.100 -0.009 0.000 1.142 54 T CB -0.280 68.576 68.868 -0.020 0.000 0.861 54 T HN 0.307 nan 8.240 nan 0.000 0.456 55 S N 0.695 116.300 115.700 -0.158 0.000 2.387 55 S HA -0.076 4.393 4.470 -0.001 0.000 0.226 55 S C 2.394 176.878 174.600 -0.192 0.000 1.026 55 S CA 1.170 59.172 58.200 -0.329 0.000 0.972 55 S CB -0.482 62.181 63.200 -0.895 0.000 0.814 55 S HN 0.569 nan 8.310 nan 0.000 0.477 56 T N 1.099 115.623 114.554 -0.049 0.000 2.708 56 T HA -0.148 4.202 4.350 -0.001 0.000 0.266 56 T C 1.356 176.181 174.700 0.208 0.000 1.037 56 T CA 1.004 63.183 62.100 0.131 0.000 1.146 56 T CB -0.345 68.603 68.868 0.133 0.000 0.865 56 T HN 0.625 nan 8.240 nan 0.000 0.435 57 W N 2.082 123.377 121.300 -0.008 0.000 2.388 57 W HA -0.174 4.486 4.660 -0.000 0.000 0.294 57 W C 2.044 178.581 176.519 0.029 0.000 1.212 57 W CA 1.298 58.660 57.345 0.028 0.000 1.271 57 W CB -0.193 29.262 29.460 -0.009 0.000 1.126 57 W HN 0.264 nan 8.180 nan 0.000 0.535 58 D N 0.941 121.359 120.400 0.031 0.000 2.103 58 D HA -0.238 4.402 4.640 -0.001 0.000 0.190 58 D C 2.131 178.364 176.300 -0.111 0.000 0.997 58 D CA 1.812 55.758 54.000 -0.090 0.000 0.833 58 D CB -0.628 40.158 40.800 -0.023 0.000 0.961 58 D HN -0.013 nan 8.370 nan 0.000 0.447 59 L N 0.161 121.367 121.223 -0.028 0.000 2.093 59 L HA -0.032 4.307 4.340 -0.001 0.000 0.208 59 L C 2.633 179.472 176.870 -0.052 0.000 1.085 59 L CA 1.139 55.976 54.840 -0.006 0.000 0.755 59 L CB -1.078 41.026 42.059 0.075 0.000 0.904 59 L HN 0.286 nan 8.230 nan 0.000 0.435 60 M N -1.416 118.154 119.600 -0.049 0.000 2.159 60 M HA -0.237 4.242 4.480 -0.001 0.000 0.263 60 M C 2.078 178.264 176.300 -0.190 0.000 1.063 60 M CA 1.369 56.603 55.300 -0.109 0.000 1.110 60 M CB -0.279 32.320 32.600 -0.001 0.000 1.374 60 M HN 0.156 nan 8.290 nan 0.000 0.411 61 L N 0.084 121.128 121.223 -0.299 0.000 2.156 61 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 61 L C 2.335 179.097 176.870 -0.180 0.000 1.095 61 L CA 1.776 56.423 54.840 -0.321 0.000 0.770 61 L CB -0.753 40.992 42.059 -0.524 0.000 0.914 61 L HN 0.317 nan 8.230 nan 0.000 0.439 62 Q N -1.632 118.087 119.800 -0.135 0.000 2.230 62 Q HA -0.132 4.208 4.340 -0.001 0.000 0.202 62 Q C 1.959 177.916 176.000 -0.071 0.000 0.963 62 Q CA 1.666 57.419 55.803 -0.083 0.000 0.866 62 Q CB -0.125 28.577 28.738 -0.059 0.000 0.931 62 Q HN 0.464 nan 8.270 nan 0.000 0.452 63 T N 0.713 115.216 114.554 -0.086 0.000 2.746 63 T HA -0.187 4.162 4.350 -0.001 0.000 0.267 63 T C 1.713 176.366 174.700 -0.078 0.000 1.039 63 T CA 1.492 63.540 62.100 -0.087 0.000 1.142 63 T CB -0.145 68.647 68.868 -0.126 0.000 0.866 63 T HN 0.162 nan 8.240 nan 0.000 0.444 64 R N 0.733 121.183 120.500 -0.084 0.000 2.092 64 R HA 0.109 4.448 4.340 -0.001 0.000 0.231 64 R C 2.185 178.477 176.300 -0.014 0.000 1.119 64 R CA 1.176 57.254 56.100 -0.037 0.000 0.970 64 R CB -0.557 29.741 30.300 -0.004 0.000 0.864 64 R HN 0.422 nan 8.270 nan 0.000 0.440 65 I N 0.503 121.054 120.570 -0.032 0.000 2.233 65 I HA -0.233 3.936 4.170 -0.001 0.000 0.243 65 I C 1.604 177.713 176.117 -0.013 0.000 1.093 65 I CA 0.898 62.187 61.300 -0.018 0.000 1.380 65 I CB -0.385 37.596 38.000 -0.031 0.000 1.067 65 I HN 0.218 nan 8.210 nan 0.000 0.413 66 N N 1.103 119.789 118.700 -0.023 0.000 2.061 66 N HA -0.191 4.549 4.740 -0.001 0.000 0.193 66 N C 1.943 177.443 175.510 -0.016 0.000 1.030 66 N CA 1.513 54.550 53.050 -0.022 0.000 0.856 66 N CB -0.504 37.966 38.487 -0.028 0.000 1.023 66 N HN 0.318 nan 8.380 nan 0.000 0.424 67 L N 0.521 121.743 121.223 -0.001 0.000 2.027 67 L HA -0.107 4.232 4.340 -0.001 0.000 0.206 67 L C 2.313 179.198 176.870 0.024 0.000 1.074 67 L CA 0.978 55.838 54.840 0.034 0.000 0.745 67 L CB -0.453 41.662 42.059 0.092 0.000 0.898 67 L HN 0.104 nan 8.230 nan 0.000 0.433 68 S N -0.295 115.444 115.700 0.065 0.000 2.368 68 S HA -0.133 4.336 4.470 -0.001 0.000 0.224 68 S C 1.977 176.571 174.600 -0.010 0.000 1.029 68 S CA 1.012 59.244 58.200 0.053 0.000 0.988 68 S CB -0.270 62.981 63.200 0.086 0.000 0.838 68 S HN 0.352 nan 8.310 nan 0.000 0.462 69 R N 1.042 121.537 120.500 -0.008 0.000 2.105 69 R HA -0.069 4.270 4.340 -0.001 0.000 0.239 69 R C 2.662 178.937 176.300 -0.041 0.000 1.135 69 R CA 1.453 57.543 56.100 -0.017 0.000 0.967 69 R CB -0.517 29.775 30.300 -0.013 0.000 0.861 69 R HN 0.357 nan 8.270 nan 0.000 0.442 70 S N 0.304 115.967 115.700 -0.062 0.000 2.357 70 S HA -0.059 4.411 4.470 -0.001 0.000 0.221 70 S C 2.072 176.586 174.600 -0.143 0.000 1.031 70 S CA 0.994 59.143 58.200 -0.085 0.000 0.982 70 S CB -0.067 63.087 63.200 -0.077 0.000 0.853 70 S HN 0.429 nan 8.310 nan 0.000 0.458 71 A N 1.380 124.040 122.820 -0.267 0.000 1.930 71 A HA 0.234 4.553 4.320 -0.001 0.000 0.217 71 A C 2.438 179.924 177.584 -0.162 0.000 1.175 71 A CA 1.772 53.550 52.037 -0.432 0.000 0.627 71 A CB -1.328 17.009 19.000 -1.104 0.000 0.815 71 A HN 0.739 nan 8.150 nan 0.000 0.443 72 A N -0.149 122.633 122.820 -0.063 0.000 1.902 72 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 72 A C 2.230 179.808 177.584 -0.009 0.000 1.181 72 A CA 1.604 53.647 52.037 0.009 0.000 0.623 72 A CB -0.459 18.554 19.000 0.021 0.000 0.818 72 A HN 0.544 nan 8.150 nan 0.000 0.443 73 R N -0.822 119.661 120.500 -0.029 0.000 2.115 73 R HA -0.024 4.315 4.340 -0.001 0.000 0.230 73 R C 2.088 178.372 176.300 -0.027 0.000 1.111 73 R CA 1.434 57.519 56.100 -0.025 0.000 0.976 73 R CB -0.315 29.968 30.300 -0.028 0.000 0.870 73 R HN 0.558 nan 8.270 nan 0.000 0.445 74 M N -0.365 119.209 119.600 -0.043 0.000 2.374 74 M HA -0.097 4.382 4.480 -0.001 0.000 0.264 74 M C 1.776 178.069 176.300 -0.011 0.000 1.067 74 M CA 1.442 56.722 55.300 -0.033 0.000 1.103 74 M CB -0.226 32.341 32.600 -0.054 0.000 1.402 74 M HN 0.181 nan 8.290 nan 0.000 0.444 75 M N -0.888 118.712 119.600 0.000 0.000 2.561 75 M HA 0.120 4.600 4.480 -0.001 0.000 0.238 75 M C 0.924 177.225 176.300 0.002 0.000 1.131 75 M CA 0.260 55.566 55.300 0.011 0.000 1.046 75 M CB 0.017 32.635 32.600 0.030 0.000 1.532 75 M HN 0.254 nan 8.290 nan 0.000 0.497 76 M N -0.200 119.399 119.600 -0.002 0.000 2.082 76 M HA 0.051 4.530 4.480 -0.001 0.000 0.218 76 M C 0.964 177.261 176.300 -0.004 0.000 1.175 76 M CA 0.331 55.629 55.300 -0.003 0.000 0.985 76 M CB 0.405 33.002 32.600 -0.005 0.000 1.250 76 M HN -0.008 nan 8.290 nan 0.000 0.547 77 D N -1.009 119.388 120.400 -0.004 0.000 2.837 77 D HA -0.148 4.492 4.640 -0.001 0.000 0.195 77 D C -0.500 175.798 176.300 -0.004 0.000 1.033 77 D CA 1.343 55.340 54.000 -0.004 0.000 1.021 77 D CB -0.718 40.079 40.800 -0.005 0.000 1.101 77 D HN 0.644 nan 8.370 nan 0.000 0.431 78 A N 0.005 122.823 122.820 -0.004 0.000 3.000 78 A HA 0.618 4.938 4.320 -0.001 0.000 0.315 78 A C 0.976 178.556 177.584 -0.005 0.000 1.434 78 A CA 0.793 52.827 52.037 -0.005 0.000 1.108 78 A CB 0.306 19.303 19.000 -0.005 0.000 1.171 78 A HN 0.543 nan 8.150 nan 0.000 0.524 79 S N 0.116 115.813 115.700 -0.005 0.000 3.586 79 S HA -0.178 4.291 4.470 -0.001 0.000 0.309 79 S C 0.046 174.643 174.600 -0.005 0.000 1.195 79 S CA 1.419 59.616 58.200 -0.005 0.000 0.895 79 S CB -2.227 60.970 63.200 -0.005 0.000 0.983 79 S HN 1.415 nan 8.310 nan 0.000 0.563 80 N N -0.159 118.538 118.700 -0.004 0.000 3.106 80 N HA 0.431 5.170 4.740 -0.001 0.000 0.253 80 N C -0.605 174.903 175.510 -0.004 0.000 1.506 80 N CA -0.971 52.076 53.050 -0.004 0.000 0.876 80 N CB 0.188 38.673 38.487 -0.004 0.000 1.452 80 N HN 0.219 nan 8.380 nan 0.000 0.542 81 Q N -0.322 119.476 119.800 -0.003 0.000 2.841 81 Q HA -0.035 4.304 4.340 -0.001 0.000 0.198 81 Q C 0.741 176.739 176.000 -0.004 0.000 1.135 81 Q CA -0.021 55.780 55.803 -0.003 0.000 1.167 81 Q CB 0.147 28.884 28.738 -0.003 0.000 1.288 81 Q HN 0.764 nan 8.270 nan 0.000 0.670 82 Q N 0.081 119.879 119.800 -0.004 0.000 2.282 82 Q HA -0.441 3.899 4.340 -0.001 0.000 0.220 82 Q C 1.214 177.210 176.000 -0.006 0.000 1.057 82 Q CA 3.295 59.095 55.803 -0.005 0.000 0.978 82 Q CB -1.473 27.262 28.738 -0.005 0.000 1.075 82 Q HN 1.028 nan 8.270 nan 0.000 0.436 83 S N 0.172 115.867 115.700 -0.008 0.000 2.220 83 S HA -0.409 4.061 4.470 -0.001 0.000 0.222 83 S C 1.627 176.220 174.600 -0.012 0.000 1.257 83 S CA 3.392 61.586 58.200 -0.010 0.000 1.822 83 S CB -2.547 60.647 63.200 -0.009 0.000 2.557 83 S HN 1.033 nan 8.310 nan 0.000 0.609 84 S N 2.936 118.630 115.700 -0.010 0.000 2.461 84 S HA 0.034 4.503 4.470 -0.001 0.000 0.249 84 S C 1.689 176.283 174.600 -0.011 0.000 1.012 84 S CA 1.401 59.595 58.200 -0.010 0.000 0.982 84 S CB -0.980 62.216 63.200 -0.007 0.000 0.764 84 S HN 1.605 nan 8.310 nan 0.000 0.506 85 A N 2.065 124.878 122.820 -0.012 0.000 2.251 85 A HA 0.158 4.477 4.320 -0.001 0.000 0.209 85 A C 2.038 179.612 177.584 -0.017 0.000 1.187 85 A CA 0.523 52.552 52.037 -0.013 0.000 0.823 85 A CB -0.422 18.571 19.000 -0.012 0.000 0.846 85 A HN 0.753 nan 8.150 nan 0.000 0.486 86 K N 0.044 120.432 120.400 -0.021 0.000 2.280 86 K HA -0.133 4.186 4.320 -0.001 0.000 0.202 86 K C 1.283 177.867 176.600 -0.026 0.000 1.047 86 K CA 1.886 58.156 56.287 -0.028 0.000 0.942 86 K CB -0.699 31.780 32.500 -0.034 0.000 0.739 86 K HN 0.382 nan 8.250 nan 0.000 0.457 87 T N -1.298 113.244 114.554 -0.020 0.000 3.057 87 T HA 0.032 4.381 4.350 -0.001 0.000 0.254 87 T C 1.245 175.935 174.700 -0.016 0.000 1.094 87 T CA 0.322 62.411 62.100 -0.018 0.000 1.088 87 T CB 0.086 68.946 68.868 -0.013 0.000 0.934 87 T HN 0.128 nan 8.240 nan 0.000 0.497 88 D N 1.560 121.951 120.400 -0.015 0.000 2.097 88 D HA -0.007 4.633 4.640 -0.001 0.000 0.197 88 D C 1.962 178.252 176.300 -0.017 0.000 0.984 88 D CA 0.643 54.635 54.000 -0.014 0.000 0.826 88 D CB -0.084 40.709 40.800 -0.012 0.000 0.973 88 D HN 0.185 nan 8.370 nan 0.000 0.460 89 L N 1.188 122.400 121.223 -0.019 0.000 2.042 89 L HA -0.117 4.222 4.340 -0.001 0.000 0.210 89 L C 2.402 179.258 176.870 -0.024 0.000 1.076 89 L CA 1.111 55.938 54.840 -0.022 0.000 0.749 89 L CB -1.164 40.880 42.059 -0.025 0.000 0.893 89 L HN 0.110 nan 8.230 nan 0.000 0.432 90 L N -1.216 119.992 121.223 -0.025 0.000 2.156 90 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 90 L C 2.448 179.303 176.870 -0.024 0.000 1.095 90 L CA 0.779 55.604 54.840 -0.025 0.000 0.770 90 L CB -0.079 41.966 42.059 -0.023 0.000 0.914 90 L HN 0.329 nan 8.230 nan 0.000 0.439 91 Q N -0.206 119.581 119.800 -0.020 0.000 2.172 91 Q HA -0.133 4.206 4.340 -0.001 0.000 0.200 91 Q C 1.712 177.699 176.000 -0.020 0.000 0.964 91 Q CA 1.428 57.219 55.803 -0.019 0.000 0.855 91 Q CB -0.563 28.166 28.738 -0.015 0.000 0.918 91 Q HN 0.644 nan 8.270 nan 0.000 0.444 92 N N 0.267 118.955 118.700 -0.020 0.000 2.331 92 N HA -0.039 4.700 4.740 -0.001 0.000 0.180 92 N C 1.536 177.031 175.510 -0.025 0.000 1.019 92 N CA 0.691 53.729 53.050 -0.020 0.000 0.881 92 N CB 0.069 38.545 38.487 -0.018 0.000 0.972 92 N HN 0.206 nan 8.380 nan 0.000 0.435 93 A N 1.603 124.405 122.820 -0.030 0.000 1.970 93 A HA -0.063 4.256 4.320 -0.001 0.000 0.216 93 A C 1.928 179.485 177.584 -0.045 0.000 1.170 93 A CA 0.929 52.942 52.037 -0.041 0.000 0.645 93 A CB -0.102 18.872 19.000 -0.043 0.000 0.816 93 A HN 0.142 nan 8.150 nan 0.000 0.447 94 K N -0.300 120.076 120.400 -0.040 0.000 2.103 94 K HA -0.125 4.195 4.320 -0.001 0.000 0.207 94 K C 1.969 178.549 176.600 -0.032 0.000 1.048 94 K CA 1.867 58.130 56.287 -0.040 0.000 0.930 94 K CB -0.490 31.990 32.500 -0.034 0.000 0.716 94 K HN 0.498 nan 8.250 nan 0.000 0.444 95 T N 0.653 115.193 114.554 -0.025 0.000 2.737 95 T HA -0.138 4.211 4.350 -0.001 0.000 0.265 95 T C 2.202 176.895 174.700 -0.012 0.000 1.038 95 T CA 1.925 64.014 62.100 -0.017 0.000 1.144 95 T CB -0.562 68.298 68.868 -0.013 0.000 0.866 95 T HN 0.484 nan 8.240 nan 0.000 0.434 96 T N 0.860 115.405 114.554 -0.016 0.000 2.904 96 T HA 0.053 4.402 4.350 -0.001 0.000 0.267 96 T C 1.913 176.609 174.700 -0.008 0.000 1.059 96 T CA 0.482 62.578 62.100 -0.007 0.000 1.137 96 T CB -0.503 68.352 68.868 -0.021 0.000 0.879 96 T HN 0.112 nan 8.240 nan 0.000 0.467 97 L N 1.630 122.836 121.223 -0.029 0.000 2.072 97 L HA 0.376 4.715 4.340 -0.001 0.000 0.205 97 L C 2.865 179.733 176.870 -0.003 0.000 1.079 97 L CA 1.532 56.350 54.840 -0.036 0.000 0.752 97 L CB -1.173 40.839 42.059 -0.078 0.000 0.906 97 L HN 0.339 nan 8.230 nan 0.000 0.436 98 A N -1.314 121.502 122.820 -0.007 0.000 1.972 98 A HA -0.269 4.050 4.320 -0.001 0.000 0.219 98 A C 2.302 179.889 177.584 0.005 0.000 1.169 98 A CA 1.837 53.874 52.037 0.001 0.000 0.635 98 A CB -0.580 18.414 19.000 -0.011 0.000 0.810 98 A HN 0.621 nan 8.150 nan 0.000 0.446 99 Q N -0.855 118.949 119.800 0.007 0.000 2.123 99 Q HA -0.035 4.304 4.340 -0.001 0.000 0.199 99 Q C 2.255 178.297 176.000 0.069 0.000 0.966 99 Q CA 1.080 56.879 55.803 -0.006 0.000 0.845 99 Q CB -0.276 28.480 28.738 0.030 0.000 0.907 99 Q HN 0.629 nan 8.270 nan 0.000 0.439 100 A N 0.777 123.675 122.820 0.130 0.000 1.908 100 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 100 A C 2.221 179.944 177.584 0.231 0.000 1.181 100 A CA 1.772 53.934 52.037 0.207 0.000 0.627 100 A CB -0.863 18.223 19.000 0.144 0.000 0.818 100 A HN 0.513 nan 8.150 nan 0.000 0.445 101 A N -0.447 122.482 122.820 0.182 0.000 1.930 101 A HA 0.250 4.569 4.320 -0.001 0.000 0.217 101 A C 2.451 180.121 177.584 0.143 0.000 1.175 101 A CA 1.820 53.987 52.037 0.217 0.000 0.627 101 A CB -0.837 18.256 19.000 0.155 0.000 0.815 101 A HN 1.004 nan 8.150 nan 0.000 0.443 102 A N -0.743 122.103 122.820 0.044 0.000 1.930 102 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 102 A C 1.869 179.420 177.584 -0.055 0.000 1.175 102 A CA 1.660 53.672 52.037 -0.042 0.000 0.627 102 A CB -0.876 18.050 19.000 -0.123 0.000 0.815 102 A HN 0.697 nan 8.150 nan 0.000 0.443 103 H N -2.890 116.219 119.070 0.066 0.000 2.319 103 H HA -0.198 4.358 4.556 -0.001 0.000 0.299 103 H C 1.992 177.357 175.328 0.063 0.000 1.092 103 H CA 2.252 58.334 56.048 0.058 0.000 1.302 103 H CB -0.259 29.539 29.762 0.060 0.000 1.373 103 H HN 0.610 nan 8.280 nan 0.000 0.497 104 Y N 0.982 121.315 120.300 0.055 0.000 2.165 104 Y HA -0.270 4.279 4.550 -0.001 0.000 0.286 104 Y C 2.575 178.480 175.900 0.009 0.000 1.155 104 Y CA 1.120 59.162 58.100 -0.098 0.000 1.164 104 Y CB -0.656 37.498 38.460 -0.510 0.000 0.978 104 Y HN 0.221 nan 8.280 nan 0.000 0.513 105 A N 0.489 123.332 122.820 0.039 0.000 1.917 105 A HA -0.283 4.036 4.320 -0.001 0.000 0.219 105 A C 2.114 179.650 177.584 -0.081 0.000 1.182 105 A CA 2.071 54.086 52.037 -0.037 0.000 0.633 105 A CB -0.866 18.144 19.000 0.017 0.000 0.819 105 A HN 0.590 nan 8.150 nan 0.000 0.448 106 N N -0.940 117.748 118.700 -0.020 0.000 2.069 106 N HA -0.173 4.566 4.740 -0.001 0.000 0.191 106 N C 1.437 176.917 175.510 -0.050 0.000 1.031 106 N CA 1.712 54.754 53.050 -0.013 0.000 0.852 106 N CB -0.679 37.842 38.487 0.058 0.000 1.018 106 N HN 0.576 nan 8.380 nan 0.000 0.423 107 F N 2.316 122.139 119.950 -0.211 0.000 2.102 107 F HA -0.113 4.414 4.527 -0.001 0.000 0.298 107 F C 1.996 177.590 175.800 -0.345 0.000 1.105 107 F CA 1.391 59.218 58.000 -0.289 0.000 1.239 107 F CB -0.078 38.682 39.000 -0.400 0.000 0.991 107 F HN -0.153 nan 8.300 nan 0.000 0.474 108 K N 0.483 120.548 120.400 -0.558 0.000 2.103 108 K HA -0.199 4.120 4.320 -0.001 0.000 0.207 108 K C 1.640 178.023 176.600 -0.362 0.000 1.048 108 K CA 1.633 57.599 56.287 -0.535 0.000 0.930 108 K CB -0.986 31.299 32.500 -0.358 0.000 0.716 108 K HN 0.342 nan 8.250 nan 0.000 0.444 109 N N -0.030 118.516 118.700 -0.256 0.000 2.609 109 N HA -0.008 4.731 4.740 -0.001 0.000 0.190 109 N C 0.231 175.630 175.510 -0.186 0.000 1.157 109 N CA 0.381 53.326 53.050 -0.175 0.000 0.918 109 N CB 0.048 38.469 38.487 -0.110 0.000 0.978 109 N HN 0.169 nan 8.380 nan 0.000 0.448 110 M N -0.318 119.121 119.600 -0.268 0.000 2.444 110 M HA 0.173 4.652 4.480 -0.001 0.000 0.319 110 M C 0.252 176.423 176.300 -0.215 0.000 1.183 110 M CA -0.734 54.435 55.300 -0.219 0.000 1.032 110 M CB 1.200 33.670 32.600 -0.217 0.000 1.569 110 M HN 0.034 nan 8.290 nan 0.000 0.468 111 T N 0.578 115.051 114.554 -0.135 0.000 2.784 111 T HA 0.249 4.598 4.350 -0.001 0.000 0.291 111 T C -2.427 172.206 174.700 -0.111 0.000 0.942 111 T CA -1.322 60.716 62.100 -0.103 0.000 1.161 111 T CB -0.550 68.279 68.868 -0.066 0.000 0.885 111 T HN 0.366 nan 8.240 nan 0.000 0.534 112 P HA 0.294 nan 4.420 nan 0.000 0.281 112 P C -0.627 176.655 177.300 -0.031 0.000 1.252 112 P CA -0.799 62.257 63.100 -0.073 0.000 0.778 112 P CB 0.811 32.468 31.700 -0.073 0.000 0.895 113 L N 7.680 128.898 121.223 -0.009 0.000 2.349 113 L HA 0.246 4.585 4.340 -0.001 0.000 0.275 113 L C -1.152 175.716 176.870 -0.004 0.000 1.115 113 L CA -1.898 52.938 54.840 -0.006 0.000 0.820 113 L CB -0.015 42.045 42.059 0.000 0.000 1.135 113 L HN 0.286 nan 8.230 nan 0.000 0.445 114 P HA -0.270 nan 4.420 nan 0.000 0.216 114 P C 1.239 178.535 177.300 -0.007 0.000 1.167 114 P CA 2.248 65.345 63.100 -0.005 0.000 0.914 114 P CB 0.163 31.860 31.700 -0.006 0.000 0.793 115 A N -1.471 121.341 122.820 -0.014 0.000 2.076 115 A HA -0.172 4.147 4.320 -0.001 0.000 0.220 115 A C 1.893 179.452 177.584 -0.042 0.000 1.160 115 A CA 1.741 53.763 52.037 -0.026 0.000 0.653 115 A CB -1.072 17.910 19.000 -0.030 0.000 0.801 115 A HN 0.107 nan 8.150 nan 0.000 0.455 116 M N -1.256 118.322 119.600 -0.037 0.000 2.465 116 M HA 0.241 4.721 4.480 -0.001 0.000 0.249 116 M C 2.218 178.545 176.300 0.044 0.000 1.130 116 M CA 0.682 55.955 55.300 -0.045 0.000 1.067 116 M CB -1.338 31.238 32.600 -0.039 0.000 1.394 116 M HN 0.410 nan 8.290 nan 0.000 0.483 117 A N 0.844 123.686 122.820 0.037 0.000 1.917 117 A HA -0.219 4.100 4.320 -0.001 0.000 0.219 117 A C 2.223 179.849 177.584 0.072 0.000 1.182 117 A CA 2.180 54.248 52.037 0.052 0.000 0.633 117 A CB -0.632 18.383 19.000 0.026 0.000 0.819 117 A HN 0.567 nan 8.150 nan 0.000 0.448 118 E N -0.533 119.698 120.200 0.052 0.000 2.046 118 E HA -0.018 4.331 4.350 -0.001 0.000 0.190 118 E C 2.242 178.895 176.600 0.088 0.000 0.982 118 E CA 0.822 57.256 56.400 0.057 0.000 0.800 118 E CB -0.257 29.462 29.700 0.031 0.000 0.756 118 E HN 0.521 nan 8.360 nan 0.000 0.449 119 A N 0.639 123.515 122.820 0.093 0.000 1.883 119 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 119 A C 2.379 180.147 177.584 0.306 0.000 1.186 119 A CA 2.076 54.208 52.037 0.157 0.000 0.624 119 A CB -0.779 18.253 19.000 0.054 0.000 0.822 119 A HN 0.289 nan 8.150 nan 0.000 0.444 120 S N -0.136 115.784 115.700 0.366 0.000 2.359 120 S HA -0.112 4.357 4.470 -0.001 0.000 0.224 120 S C 2.321 177.087 174.600 0.276 0.000 1.035 120 S CA 1.373 59.824 58.200 0.418 0.000 1.018 120 S CB -0.588 62.821 63.200 0.348 0.000 0.876 120 S HN 0.850 nan 8.310 nan 0.000 0.448 121 A N 1.901 124.835 122.820 0.190 0.000 1.908 121 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 121 A C 1.973 179.642 177.584 0.142 0.000 1.181 121 A CA 1.770 53.894 52.037 0.146 0.000 0.627 121 A CB -0.841 18.218 19.000 0.100 0.000 0.818 121 A HN 0.645 nan 8.150 nan 0.000 0.445 122 N N -0.339 118.441 118.700 0.134 0.000 2.216 122 N HA -0.103 4.637 4.740 -0.001 0.000 0.183 122 N C 1.645 177.221 175.510 0.111 0.000 1.017 122 N CA 1.280 54.391 53.050 0.101 0.000 0.861 122 N CB -0.017 38.521 38.487 0.085 0.000 0.986 122 N HN 0.228 nan 8.380 nan 0.000 0.428 123 V N 1.203 121.204 119.914 0.144 0.000 2.343 123 V HA -0.213 3.906 4.120 -0.001 0.000 0.247 123 V C 1.906 178.119 176.094 0.199 0.000 1.051 123 V CA 1.969 64.341 62.300 0.120 0.000 1.036 123 V CB -0.650 31.213 31.823 0.066 0.000 0.654 123 V HN 0.361 nan 8.190 nan 0.000 0.451 124 D N -0.167 120.401 120.400 0.280 0.000 2.092 124 D HA -0.249 4.390 4.640 -0.001 0.000 0.193 124 D C 2.229 178.662 176.300 0.221 0.000 0.994 124 D CA 1.810 56.012 54.000 0.337 0.000 0.828 124 D CB -0.138 40.862 40.800 0.333 0.000 0.963 124 D HN 0.554 nan 8.370 nan 0.000 0.450 125 E N -0.186 120.103 120.200 0.148 0.000 2.049 125 E HA -0.292 4.058 4.350 -0.001 0.000 0.198 125 E C 1.862 178.500 176.600 0.063 0.000 1.007 125 E CA 1.304 57.760 56.400 0.094 0.000 0.809 125 E CB 0.033 29.778 29.700 0.076 0.000 0.749 125 E HN 0.072 nan 8.360 nan 0.000 0.450 126 K N -0.419 120.019 120.400 0.063 0.000 2.148 126 K HA -0.138 4.182 4.320 -0.001 0.000 0.204 126 K C 1.840 178.459 176.600 0.031 0.000 1.050 126 K CA 1.193 57.501 56.287 0.034 0.000 0.942 126 K CB -0.495 32.016 32.500 0.018 0.000 0.724 126 K HN 0.278 nan 8.250 nan 0.000 0.446 127 Y N 1.330 121.603 120.300 -0.046 0.000 2.089 127 Y HA -0.288 4.261 4.550 -0.001 0.000 0.282 127 Y C 2.248 178.081 175.900 -0.112 0.000 1.139 127 Y CA 1.681 59.700 58.100 -0.136 0.000 1.123 127 Y CB -0.359 37.831 38.460 -0.450 0.000 0.980 127 Y HN -0.003 nan 8.280 nan 0.000 0.493 128 Q N 0.723 120.366 119.800 -0.262 0.000 2.112 128 Q HA -0.226 4.113 4.340 -0.001 0.000 0.206 128 Q C 2.495 178.355 176.000 -0.233 0.000 0.987 128 Q CA 2.083 57.744 55.803 -0.237 0.000 0.858 128 Q CB -0.471 28.275 28.738 0.012 0.000 0.905 128 Q HN 0.513 nan 8.270 nan 0.000 0.420 129 R N -1.417 119.006 120.500 -0.128 0.000 2.075 129 R HA -0.162 4.178 4.340 -0.001 0.000 0.232 129 R C 1.980 178.249 176.300 -0.052 0.000 1.126 129 R CA 1.283 57.340 56.100 -0.072 0.000 0.963 129 R CB -0.292 29.995 30.300 -0.021 0.000 0.858 129 R HN 0.334 nan 8.270 nan 0.000 0.435 130 Y N 1.313 121.474 120.300 -0.231 0.000 2.337 130 Y HA -0.118 4.431 4.550 -0.001 0.000 0.293 130 Y C 2.322 178.055 175.900 -0.277 0.000 1.123 130 Y CA 1.276 59.257 58.100 -0.199 0.000 1.201 130 Y CB -0.247 38.141 38.460 -0.120 0.000 1.011 130 Y HN 0.092 nan 8.280 nan 0.000 0.545 131 Q N 0.386 119.871 119.800 -0.526 0.000 2.084 131 Q HA -0.162 4.177 4.340 -0.001 0.000 0.202 131 Q C 2.207 177.991 176.000 -0.360 0.000 0.978 131 Q CA 1.721 57.188 55.803 -0.561 0.000 0.844 131 Q CB -0.311 27.962 28.738 -0.775 0.000 0.898 131 Q HN 0.551 nan 8.270 nan 0.000 0.426 132 A N 0.605 123.255 122.820 -0.284 0.000 1.929 132 A HA 0.023 4.342 4.320 -0.001 0.000 0.216 132 A C 2.312 179.779 177.584 -0.194 0.000 1.176 132 A CA 1.545 53.464 52.037 -0.198 0.000 0.628 132 A CB -0.696 18.221 19.000 -0.138 0.000 0.816 132 A HN 0.494 nan 8.150 nan 0.000 0.444 133 A N -0.281 122.436 122.820 -0.172 0.000 1.865 133 A HA -0.060 4.259 4.320 -0.001 0.000 0.217 133 A C 2.022 179.467 177.584 -0.231 0.000 1.191 133 A CA 1.764 53.716 52.037 -0.142 0.000 0.623 133 A CB -0.637 18.359 19.000 -0.007 0.000 0.826 133 A HN 0.391 nan 8.150 nan 0.000 0.444 134 L N -0.295 120.730 121.223 -0.330 0.000 1.989 134 L HA -0.185 4.154 4.340 -0.001 0.000 0.211 134 L C 3.008 179.718 176.870 -0.267 0.000 1.071 134 L CA 2.120 56.755 54.840 -0.340 0.000 0.749 134 L CB -1.266 40.503 42.059 -0.484 0.000 0.890 134 L HN 0.426 nan 8.230 nan 0.000 0.431 135 A N -1.364 121.302 122.820 -0.256 0.000 1.940 135 A HA -0.212 4.107 4.320 -0.001 0.000 0.219 135 A C 2.210 179.624 177.584 -0.282 0.000 1.176 135 A CA 1.614 53.519 52.037 -0.221 0.000 0.631 135 A CB -0.451 18.438 19.000 -0.184 0.000 0.814 135 A HN 0.520 nan 8.150 nan 0.000 0.446 136 E N -0.310 119.670 120.200 -0.366 0.000 2.072 136 E HA -0.138 4.211 4.350 -0.001 0.000 0.191 136 E C 1.972 178.047 176.600 -0.876 0.000 0.985 136 E CA 1.127 57.139 56.400 -0.647 0.000 0.801 136 E CB -0.250 29.052 29.700 -0.664 0.000 0.750 136 E HN 0.674 nan 8.360 nan 0.000 0.452 137 L N 0.673 121.587 121.223 -0.515 0.000 2.141 137 L HA -0.140 4.199 4.340 -0.001 0.000 0.209 137 L C 2.451 179.252 176.870 -0.115 0.000 1.094 137 L CA 0.563 55.241 54.840 -0.271 0.000 0.763 137 L CB -0.305 41.676 42.059 -0.131 0.000 0.908 137 L HN 0.123 nan 8.230 nan 0.000 0.437 138 I N -0.310 120.169 120.570 -0.152 0.000 2.194 138 I HA -0.367 3.802 4.170 -0.001 0.000 0.246 138 I C 2.643 178.716 176.117 -0.075 0.000 1.093 138 I CA 1.510 62.758 61.300 -0.087 0.000 1.355 138 I CB -0.307 37.633 38.000 -0.100 0.000 1.046 138 I HN 0.392 nan 8.210 nan 0.000 0.413 139 Q N 0.031 119.733 119.800 -0.163 0.000 2.020 139 Q HA -0.195 4.145 4.340 -0.001 0.000 0.202 139 Q C 2.305 178.348 176.000 0.071 0.000 0.982 139 Q CA 1.559 57.303 55.803 -0.097 0.000 0.838 139 Q CB -0.290 28.339 28.738 -0.182 0.000 0.899 139 Q HN 0.361 nan 8.270 nan 0.000 0.423 140 F N 0.964 120.924 119.950 0.016 0.000 2.120 140 F HA -0.196 4.330 4.527 -0.002 0.000 0.300 140 F C 2.113 177.934 175.800 0.035 0.000 1.095 140 F CA 0.895 58.916 58.000 0.037 0.000 1.249 140 F CB -0.887 38.150 39.000 0.062 0.000 0.995 140 F HN 0.057 nan 8.300 nan 0.000 0.480 141 L N -0.726 120.627 121.223 0.217 0.000 2.156 141 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 141 L C 2.184 179.085 176.870 0.052 0.000 1.095 141 L CA 1.166 56.062 54.840 0.093 0.000 0.770 141 L CB -0.645 41.436 42.059 0.037 0.000 0.914 141 L HN 0.080 nan 8.230 nan 0.000 0.439 142 D N 0.464 120.894 120.400 0.050 0.000 2.144 142 D HA -0.156 4.483 4.640 -0.001 0.000 0.199 142 D C 1.599 177.925 176.300 0.044 0.000 0.984 142 D CA 1.073 55.092 54.000 0.031 0.000 0.834 142 D CB -0.009 40.804 40.800 0.021 0.000 0.955 142 D HN 0.272 nan 8.370 nan 0.000 0.465 143 N N -0.296 118.450 118.700 0.075 0.000 2.515 143 N HA 0.026 4.766 4.740 -0.001 0.000 0.185 143 N C 1.280 176.820 175.510 0.050 0.000 1.109 143 N CA 0.932 54.022 53.050 0.066 0.000 0.903 143 N CB 0.460 39.002 38.487 0.091 0.000 0.969 143 N HN 0.245 nan 8.380 nan 0.000 0.450 144 G N 0.592 109.421 108.800 0.048 0.000 2.143 144 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.249 144 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.249 144 G C -0.016 174.904 174.900 0.033 0.000 0.981 144 G CA -0.053 45.063 45.100 0.028 0.000 0.665 144 G HN 0.412 nan 8.290 nan 0.000 0.528 145 N N 0.712 119.443 118.700 0.053 0.000 2.558 145 N HA 0.372 5.111 4.740 -0.001 0.000 0.233 145 N C 1.804 177.346 175.510 0.053 0.000 1.038 145 N CA -0.625 52.442 53.050 0.028 0.000 0.934 145 N CB 0.345 38.823 38.487 -0.016 0.000 1.175 145 N HN 0.033 nan 8.380 nan 0.000 0.512 146 M N 1.134 120.780 119.600 0.076 0.000 2.159 146 M HA -0.106 4.374 4.480 -0.001 0.000 0.263 146 M C 1.115 177.587 176.300 0.287 0.000 1.063 146 M CA 1.224 56.622 55.300 0.163 0.000 1.110 146 M CB -0.574 32.134 32.600 0.180 0.000 1.374 146 M HN 0.462 nan 8.290 nan 0.000 0.411 147 D N 0.332 120.821 120.400 0.148 0.000 2.117 147 D HA -0.058 4.581 4.640 -0.001 0.000 0.198 147 D C 1.982 178.302 176.300 0.034 0.000 0.982 147 D CA 1.544 55.616 54.000 0.120 0.000 0.828 147 D CB 0.054 40.876 40.800 0.037 0.000 0.967 147 D HN 0.330 nan 8.370 nan 0.000 0.464 148 A N 0.956 123.685 122.820 -0.152 0.000 1.883 148 A HA -0.248 4.071 4.320 -0.001 0.000 0.217 148 A C 2.159 179.559 177.584 -0.307 0.000 1.186 148 A CA 1.406 53.133 52.037 -0.516 0.000 0.624 148 A CB -1.234 17.097 19.000 -1.115 0.000 0.822 148 A HN 0.310 nan 8.150 nan 0.000 0.444 149 Y N -0.682 119.529 120.300 -0.149 0.000 2.081 149 Y HA -0.279 4.272 4.550 0.000 0.000 0.280 149 Y C 1.902 177.705 175.900 -0.161 0.000 1.163 149 Y CA 2.402 60.471 58.100 -0.052 0.000 1.135 149 Y CB -0.475 37.870 38.460 -0.191 0.000 0.970 149 Y HN 0.280 nan 8.280 nan 0.000 0.498 150 F N -0.727 119.321 119.950 0.163 0.000 2.661 150 F HA 0.101 4.627 4.527 -0.002 0.000 0.298 150 F C 2.298 178.097 175.800 -0.002 0.000 1.137 150 F CA 0.688 58.735 58.000 0.078 0.000 1.454 150 F CB -0.575 38.503 39.000 0.130 0.000 1.103 150 F HN 0.146 nan 8.300 nan 0.000 0.577 151 A N -1.240 121.647 122.820 0.111 0.000 2.072 151 A HA -0.048 4.271 4.320 -0.001 0.000 0.216 151 A C 1.410 179.010 177.584 0.026 0.000 1.156 151 A CA 0.201 52.269 52.037 0.051 0.000 0.701 151 A CB -0.328 18.667 19.000 -0.008 0.000 0.816 151 A HN 0.148 nan 8.150 nan 0.000 0.458 152 Q N 0.975 120.780 119.800 0.008 0.000 2.313 152 Q HA 0.133 4.473 4.340 -0.001 0.000 0.266 152 Q C -2.269 173.719 176.000 -0.020 0.000 0.989 152 Q CA -1.537 54.276 55.803 0.017 0.000 0.890 152 Q CB 0.894 29.665 28.738 0.055 0.000 1.200 152 Q HN 0.254 nan 8.270 nan 0.000 0.396 153 P HA 0.099 nan 4.420 nan 0.000 0.214 153 P C 0.193 177.490 177.300 -0.005 0.000 1.826 153 P CA -0.118 62.981 63.100 -0.001 0.000 0.977 153 P CB 0.100 31.806 31.700 0.009 0.000 1.930 154 T N -0.077 114.464 114.554 -0.023 0.000 2.665 154 T HA -0.231 4.118 4.350 -0.001 0.000 0.268 154 T C 1.806 176.509 174.700 0.005 0.000 1.035 154 T CA 1.621 63.733 62.100 0.020 0.000 1.151 154 T CB -0.385 68.469 68.868 -0.023 0.000 0.862 154 T HN 0.227 nan 8.240 nan 0.000 0.438 155 Q N 1.182 120.971 119.800 -0.018 0.000 2.135 155 Q HA -0.013 4.326 4.340 -0.001 0.000 0.204 155 Q C 2.433 178.388 176.000 -0.076 0.000 0.981 155 Q CA 1.959 57.737 55.803 -0.042 0.000 0.856 155 Q CB -1.101 27.634 28.738 -0.005 0.000 0.902 155 Q HN 0.563 nan 8.270 nan 0.000 0.425 156 G N 0.168 108.938 108.800 -0.049 0.000 2.491 156 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.218 156 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.218 156 G C 1.380 176.227 174.900 -0.088 0.000 1.180 156 G CA 1.228 46.298 45.100 -0.049 0.000 0.774 156 G HN 0.396 nan 8.290 nan 0.000 0.562 157 M N -0.133 119.406 119.600 -0.101 0.000 2.175 157 M HA -0.041 4.438 4.480 -0.001 0.000 0.264 157 M C 2.659 178.716 176.300 -0.405 0.000 1.063 157 M CA 1.413 56.628 55.300 -0.141 0.000 1.119 157 M CB -0.257 32.346 32.600 0.006 0.000 1.377 157 M HN 0.384 nan 8.290 nan 0.000 0.415 158 Q N 0.753 120.140 119.800 -0.689 0.000 2.050 158 Q HA -0.190 4.149 4.340 -0.001 0.000 0.202 158 Q C 1.620 177.464 176.000 -0.259 0.000 0.980 158 Q CA 1.602 56.816 55.803 -0.981 0.000 0.840 158 Q CB 0.077 28.425 28.738 -0.651 0.000 0.898 158 Q HN 0.446 nan 8.270 nan 0.000 0.424 159 N N 0.600 119.212 118.700 -0.147 0.000 2.120 159 N HA -0.141 4.598 4.740 -0.001 0.000 0.188 159 N C 1.584 177.043 175.510 -0.086 0.000 1.024 159 N CA 1.372 54.388 53.050 -0.058 0.000 0.852 159 N CB -0.568 37.893 38.487 -0.044 0.000 1.003 159 N HN 0.375 nan 8.380 nan 0.000 0.424 160 A N 0.933 123.691 122.820 -0.104 0.000 1.865 160 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 160 A C 2.168 179.689 177.584 -0.105 0.000 1.191 160 A CA 1.250 53.235 52.037 -0.086 0.000 0.623 160 A CB -0.818 18.140 19.000 -0.069 0.000 0.826 160 A HN 0.262 nan 8.150 nan 0.000 0.444 161 L N 0.060 121.208 121.223 -0.125 0.000 2.156 161 L HA 0.075 4.414 4.340 -0.001 0.000 0.208 161 L C 2.308 178.960 176.870 -0.362 0.000 1.095 161 L CA 2.051 56.811 54.840 -0.133 0.000 0.770 161 L CB -1.109 40.971 42.059 0.035 0.000 0.914 161 L HN 0.292 nan 8.230 nan 0.000 0.439 162 G N -1.110 107.438 108.800 -0.420 0.000 2.418 162 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.217 162 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.217 162 G C 1.470 176.161 174.900 -0.349 0.000 1.158 162 G CA 0.812 45.538 45.100 -0.624 0.000 0.771 162 G HN 0.425 nan 8.290 nan 0.000 0.545 163 E N 0.539 120.624 120.200 -0.192 0.000 2.058 163 E HA -0.021 4.328 4.350 -0.001 0.000 0.194 163 E C 2.823 179.356 176.600 -0.112 0.000 0.997 163 E CA 1.398 57.723 56.400 -0.124 0.000 0.801 163 E CB -0.394 29.259 29.700 -0.078 0.000 0.746 163 E HN 0.328 nan 8.360 nan 0.000 0.450 164 A N 0.075 122.829 122.820 -0.111 0.000 1.933 164 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 164 A C 2.202 179.742 177.584 -0.074 0.000 1.175 164 A CA 1.170 53.171 52.037 -0.061 0.000 0.628 164 A CB -0.635 18.343 19.000 -0.038 0.000 0.814 164 A HN 0.271 nan 8.150 nan 0.000 0.444 165 L N -0.781 120.321 121.223 -0.202 0.000 2.141 165 L HA -0.094 4.245 4.340 -0.001 0.000 0.209 165 L C 2.759 179.547 176.870 -0.138 0.000 1.094 165 L CA 0.935 55.634 54.840 -0.234 0.000 0.763 165 L CB -0.563 41.199 42.059 -0.495 0.000 0.908 165 L HN 0.492 nan 8.230 nan 0.000 0.437 166 G N -0.535 108.172 108.800 -0.154 0.000 2.408 166 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.217 166 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.217 166 G C 1.393 176.275 174.900 -0.031 0.000 1.150 166 G CA 0.684 45.731 45.100 -0.089 0.000 0.776 166 G HN 0.410 nan 8.290 nan 0.000 0.542 167 N N -0.543 118.146 118.700 -0.018 0.000 2.142 167 N HA -0.160 4.579 4.740 -0.001 0.000 0.186 167 N C 1.985 177.505 175.510 0.016 0.000 1.023 167 N CA 1.015 54.064 53.050 -0.000 0.000 0.852 167 N CB -0.208 38.282 38.487 0.006 0.000 0.998 167 N HN 0.364 nan 8.380 nan 0.000 0.424 168 Y N 1.498 121.764 120.300 -0.056 0.000 2.224 168 Y HA -0.124 4.426 4.550 -0.001 0.000 0.289 168 Y C 2.386 178.261 175.900 -0.041 0.000 1.146 168 Y CA 1.782 59.859 58.100 -0.039 0.000 1.182 168 Y CB -0.481 37.945 38.460 -0.058 0.000 0.983 168 Y HN 0.175 nan 8.280 nan 0.000 0.524 169 A N 0.349 123.233 122.820 0.107 0.000 1.898 169 A HA -0.137 4.182 4.320 -0.001 0.000 0.216 169 A C 2.373 179.936 177.584 -0.036 0.000 1.181 169 A CA 1.493 53.555 52.037 0.042 0.000 0.620 169 A CB -0.742 18.271 19.000 0.022 0.000 0.819 169 A HN 0.505 nan 8.150 nan 0.000 0.442 170 R N -0.303 120.176 120.500 -0.035 0.000 2.082 170 R HA -0.129 4.210 4.340 -0.001 0.000 0.234 170 R C 1.989 178.249 176.300 -0.067 0.000 1.136 170 R CA 2.063 58.139 56.100 -0.040 0.000 0.935 170 R CB -0.509 29.773 30.300 -0.031 0.000 0.842 170 R HN 0.306 nan 8.270 nan 0.000 0.430 171 V N 0.336 120.186 119.914 -0.107 0.000 2.407 171 V HA -0.236 3.883 4.120 -0.001 0.000 0.248 171 V C 2.402 178.401 176.094 -0.159 0.000 1.055 171 V CA 2.003 64.224 62.300 -0.132 0.000 1.049 171 V CB -0.495 31.232 31.823 -0.160 0.000 0.662 171 V HN 0.455 nan 8.190 nan 0.000 0.455 172 S N -0.123 115.436 115.700 -0.236 0.000 2.359 172 S HA -0.289 4.181 4.470 -0.001 0.000 0.224 172 S C 2.081 176.659 174.600 -0.037 0.000 1.035 172 S CA 2.160 60.252 58.200 -0.180 0.000 1.018 172 S CB -0.231 62.848 63.200 -0.203 0.000 0.876 172 S HN 0.694 nan 8.310 nan 0.000 0.448 173 E N 1.540 121.724 120.200 -0.025 0.000 2.077 173 E HA -0.120 4.230 4.350 -0.001 0.000 0.193 173 E C 1.858 178.502 176.600 0.074 0.000 0.989 173 E CA 1.688 58.115 56.400 0.044 0.000 0.800 173 E CB -0.422 29.289 29.700 0.019 0.000 0.746 173 E HN 0.506 nan 8.360 nan 0.000 0.452 174 N N 0.370 119.076 118.700 0.010 0.000 2.104 174 N HA -0.171 4.569 4.740 -0.001 0.000 0.190 174 N C 1.812 177.319 175.510 -0.006 0.000 1.024 174 N CA 1.113 54.158 53.050 -0.008 0.000 0.853 174 N CB -0.447 38.021 38.487 -0.030 0.000 1.008 174 N HN 0.243 nan 8.380 nan 0.000 0.424 175 L N -0.466 120.762 121.223 0.008 0.000 2.093 175 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 175 L C 2.172 179.076 176.870 0.057 0.000 1.085 175 L CA 1.176 56.025 54.840 0.015 0.000 0.755 175 L CB -0.309 41.753 42.059 0.005 0.000 0.904 175 L HN 0.149 nan 8.230 nan 0.000 0.435 176 Y N 1.063 121.357 120.300 -0.011 0.000 2.145 176 Y HA -0.280 4.269 4.550 -0.001 0.000 0.286 176 Y C 2.748 178.643 175.900 -0.008 0.000 1.145 176 Y CA 1.700 59.833 58.100 0.055 0.000 1.148 176 Y CB -0.208 38.307 38.460 0.091 0.000 0.981 176 Y HN 0.053 nan 8.280 nan 0.000 0.507 177 R N 0.167 120.637 120.500 -0.051 0.000 2.105 177 R HA -0.230 4.109 4.340 -0.001 0.000 0.239 177 R C 2.152 178.048 176.300 -0.674 0.000 1.135 177 R CA 1.914 57.723 56.100 -0.485 0.000 0.967 177 R CB -0.529 29.642 30.300 -0.215 0.000 0.861 177 R HN 0.652 nan 8.270 nan 0.000 0.442 178 Q N -0.508 119.101 119.800 -0.318 0.000 2.472 178 Q HA 0.006 4.345 4.340 -0.001 0.000 0.208 178 Q C 1.254 177.146 176.000 -0.180 0.000 0.958 178 Q CA 1.056 56.714 55.803 -0.242 0.000 0.932 178 Q CB 0.015 28.684 28.738 -0.114 0.000 1.007 178 Q HN 0.005 nan 8.270 nan 0.000 0.508 179 T N 0.642 115.077 114.554 -0.198 0.000 2.995 179 T HA 0.042 4.391 4.350 -0.001 0.000 0.269 179 T C -0.110 174.652 174.700 0.104 0.000 1.091 179 T CA 0.699 62.803 62.100 0.008 0.000 1.128 179 T CB -0.083 68.796 68.868 0.019 0.000 0.891 179 T HN 0.479 nan 8.240 nan 0.000 0.492 180 F N -0.740 119.130 119.950 -0.133 0.000 2.629 180 F HA 0.823 5.349 4.527 -0.001 0.000 0.316 180 F C -0.883 174.764 175.800 -0.255 0.000 1.081 180 F CA -1.733 56.049 58.000 -0.363 0.000 0.954 180 F CB 1.085 39.719 39.000 -0.610 0.000 1.337 180 F HN -0.269 nan 8.300 nan 0.000 0.474 181 D N 0.000 120.324 120.400 -0.127 0.000 6.856 181 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 181 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 181 D CB 0.000 40.776 40.800 -0.040 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683