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 3aed_1_C DATA FIRST_RESID 6 DATA SEQUENCE TTAKEEMERF WNKNLGSNRP LSPHITIYRW SLPMAMSICH RGTGIALSAG DATA SEQUENCE VSLFGLSALL LPGNFESHLE LVKSLCLGPT LIYTAKFGIV FPLMYHTWNG DATA SEQUENCE IRHLIWDLGK GLTIPQLTQS GVVVLILTVL SSVGLAAM 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.706 174.700 0.010 0.000 1.109 6 T CA 0.000 62.107 62.100 0.011 0.000 1.349 6 T CB 0.000 68.874 68.868 0.010 0.000 0.612 7 T N 1.707 116.269 114.554 0.013 0.000 2.919 7 T HA 0.818 5.168 4.350 -0.001 0.000 0.282 7 T C 1.837 176.544 174.700 0.012 0.000 1.020 7 T CA -0.117 61.990 62.100 0.011 0.000 0.994 7 T CB 1.100 69.976 68.868 0.013 0.000 1.180 7 T HN 0.927 nan 8.240 nan 0.000 0.566 8 A N 0.492 123.317 122.820 0.008 0.000 1.858 8 A HA -0.012 4.308 4.320 -0.001 0.000 0.216 8 A C 2.300 179.894 177.584 0.017 0.000 1.190 8 A CA 1.931 53.971 52.037 0.005 0.000 0.617 8 A CB -1.051 17.950 19.000 0.001 0.000 0.827 8 A HN 0.929 nan 8.150 nan 0.000 0.443 9 K N -0.378 120.036 120.400 0.024 0.000 2.147 9 K HA -0.148 4.172 4.320 -0.001 0.000 0.205 9 K C 1.864 178.497 176.600 0.055 0.000 1.049 9 K CA 1.557 57.868 56.287 0.040 0.000 0.936 9 K CB -0.114 32.406 32.500 0.033 0.000 0.722 9 K HN 0.637 nan 8.250 nan 0.000 0.446 10 E N 0.007 120.233 120.200 0.044 0.000 2.208 10 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 10 E C 1.716 178.352 176.600 0.060 0.000 0.988 10 E CA 0.746 57.177 56.400 0.051 0.000 0.828 10 E CB 0.188 29.909 29.700 0.036 0.000 0.763 10 E HN 0.353 nan 8.360 nan 0.000 0.478 11 E N 0.438 120.665 120.200 0.047 0.000 2.047 11 E HA -0.169 4.181 4.350 -0.001 0.000 0.191 11 E C 2.056 178.700 176.600 0.073 0.000 0.987 11 E CA 1.120 57.546 56.400 0.043 0.000 0.799 11 E CB 0.009 29.715 29.700 0.011 0.000 0.752 11 E HN 0.229 nan 8.360 nan 0.000 0.449 12 M N 0.483 120.127 119.600 0.073 0.000 2.117 12 M HA -0.155 4.324 4.480 -0.001 0.000 0.262 12 M C 2.310 178.792 176.300 0.304 0.000 1.065 12 M CA 1.128 56.507 55.300 0.130 0.000 1.114 12 M CB -0.110 32.580 32.600 0.149 0.000 1.361 12 M HN -0.026 nan 8.290 nan 0.000 0.408 13 E N 0.783 121.125 120.200 0.236 0.000 2.160 13 E HA -0.172 4.178 4.350 -0.001 0.000 0.195 13 E C 1.869 178.595 176.600 0.211 0.000 0.991 13 E CA 1.354 57.895 56.400 0.235 0.000 0.810 13 E CB 0.058 29.840 29.700 0.136 0.000 0.742 13 E HN 0.495 nan 8.360 nan 0.000 0.466 14 R N -1.220 119.373 120.500 0.155 0.000 2.254 14 R HA 0.036 4.376 4.340 -0.001 0.000 0.195 14 R C 2.098 178.446 176.300 0.079 0.000 0.957 14 R CA 0.112 56.273 56.100 0.101 0.000 1.024 14 R CB -0.107 30.231 30.300 0.064 0.000 0.952 14 R HN 0.115 nan 8.270 nan 0.000 0.484 15 F N -0.211 119.693 119.950 -0.078 0.000 2.146 15 F HA -0.153 4.374 4.527 -0.001 0.000 0.298 15 F C 1.261 176.900 175.800 -0.268 0.000 1.096 15 F CA 1.370 59.226 58.000 -0.241 0.000 1.275 15 F CB -0.048 38.700 39.000 -0.419 0.000 1.008 15 F HN -0.048 nan 8.300 nan 0.000 0.480 16 W N 1.119 122.450 121.300 0.053 0.000 2.418 16 W HA -0.045 4.615 4.660 -0.000 0.000 0.292 16 W C 2.395 178.847 176.519 -0.111 0.000 1.213 16 W CA 1.036 58.349 57.345 -0.055 0.000 1.283 16 W CB -0.663 28.861 29.460 0.106 0.000 1.119 16 W HN -0.037 nan 8.180 nan 0.000 0.542 17 N N 0.676 119.461 118.700 0.143 0.000 2.120 17 N HA -0.207 4.533 4.740 -0.001 0.000 0.188 17 N C 1.759 177.255 175.510 -0.024 0.000 1.024 17 N CA 1.239 54.325 53.050 0.059 0.000 0.852 17 N CB -0.355 38.166 38.487 0.056 0.000 1.003 17 N HN 0.206 nan 8.380 nan 0.000 0.424 18 K N 1.059 121.399 120.400 -0.099 0.000 2.057 18 K HA -0.080 4.240 4.320 -0.001 0.000 0.207 18 K C 1.411 177.903 176.600 -0.180 0.000 1.049 18 K CA 1.115 57.316 56.287 -0.144 0.000 0.931 18 K CB 0.120 32.506 32.500 -0.191 0.000 0.714 18 K HN 0.186 nan 8.250 nan 0.000 0.440 19 N N 0.459 118.989 118.700 -0.283 0.000 2.305 19 N HA -0.030 4.710 4.740 -0.001 0.000 0.179 19 N C 1.899 177.351 175.510 -0.096 0.000 1.019 19 N CA 0.634 53.529 53.050 -0.258 0.000 0.869 19 N CB 0.004 38.196 38.487 -0.492 0.000 1.000 19 N HN 0.129 nan 8.380 nan 0.000 0.431 20 L N 0.307 121.520 121.223 -0.016 0.000 2.362 20 L HA 0.026 4.366 4.340 -0.001 0.000 0.219 20 L C 1.810 178.690 176.870 0.016 0.000 1.134 20 L CA 0.779 55.646 54.840 0.045 0.000 0.807 20 L CB -0.211 41.912 42.059 0.108 0.000 0.927 20 L HN 0.149 nan 8.230 nan 0.000 0.447 21 G N -1.110 107.687 108.800 -0.005 0.000 3.502 21 G HA2 0.133 4.093 3.960 -0.001 0.000 0.267 21 G HA3 0.133 4.093 3.960 -0.001 0.000 0.267 21 G C 0.307 175.196 174.900 -0.018 0.000 1.090 21 G CA 0.277 45.373 45.100 -0.007 0.000 0.795 21 G HN 0.310 nan 8.290 nan 0.000 0.535 22 S N -0.403 115.280 115.700 -0.029 0.000 2.607 22 S HA 0.301 4.770 4.470 -0.001 0.000 0.303 22 S C 0.541 175.128 174.600 -0.023 0.000 1.086 22 S CA -0.877 57.303 58.200 -0.034 0.000 0.995 22 S CB 1.378 64.543 63.200 -0.058 0.000 1.084 22 S HN 0.250 nan 8.310 nan 0.000 0.507 23 N N 0.850 119.539 118.700 -0.018 0.000 2.410 23 N HA 0.040 4.779 4.740 -0.001 0.000 0.231 23 N C -0.267 175.237 175.510 -0.011 0.000 1.172 23 N CA -0.377 52.667 53.050 -0.010 0.000 0.849 23 N CB -0.016 38.468 38.487 -0.006 0.000 1.116 23 N HN 0.392 nan 8.380 nan 0.000 0.485 24 R N 1.814 122.302 120.500 -0.021 0.000 2.357 24 R HA 0.321 4.660 4.340 -0.001 0.000 0.296 24 R C -2.076 174.221 176.300 -0.005 0.000 1.052 24 R CA -1.175 54.913 56.100 -0.021 0.000 0.988 24 R CB 0.620 30.893 30.300 -0.045 0.000 1.025 24 R HN 0.251 nan 8.270 nan 0.000 0.469 25 P HA 0.231 nan 4.420 nan 0.000 0.298 25 P C -0.756 176.561 177.300 0.028 0.000 1.314 25 P CA -0.609 62.504 63.100 0.021 0.000 0.854 25 P CB 0.930 32.645 31.700 0.024 0.000 1.019 26 L N 2.021 123.270 121.223 0.042 0.000 2.455 26 L HA 0.116 4.456 4.340 -0.001 0.000 0.272 26 L C 1.167 178.079 176.870 0.069 0.000 1.174 26 L CA -0.113 54.755 54.840 0.046 0.000 0.869 26 L CB 0.299 42.386 42.059 0.048 0.000 1.130 26 L HN 0.527 nan 8.230 nan 0.000 0.474 27 S N 4.386 120.122 115.700 0.060 0.000 2.572 27 S HA 0.312 4.782 4.470 -0.001 0.000 0.279 27 S C -2.195 172.512 174.600 0.177 0.000 1.341 27 S CA -1.347 56.904 58.200 0.085 0.000 1.043 27 S CB 0.210 63.446 63.200 0.060 0.000 0.887 27 S HN 0.416 nan 8.310 nan 0.000 0.516 28 P HA 0.155 nan 4.420 nan 0.000 0.267 28 P C 0.088 177.544 177.300 0.259 0.000 1.200 28 P CA 0.019 63.235 63.100 0.193 0.000 0.772 28 P CB 0.406 32.147 31.700 0.068 0.000 0.855 29 H N 2.669 121.749 119.070 0.016 0.000 2.286 29 H HA 0.101 4.657 4.556 -0.001 0.000 0.163 29 H C 1.715 177.028 175.328 -0.025 0.000 1.015 29 H CA 0.114 56.161 56.048 -0.001 0.000 1.107 29 H CB -0.537 29.214 29.762 -0.020 0.000 1.050 29 H HN 0.217 nan 8.280 nan 0.000 0.360 30 I N 1.290 121.689 120.570 -0.286 0.000 2.493 30 I HA -0.064 4.106 4.170 -0.001 0.000 0.254 30 I C 1.598 177.627 176.117 -0.147 0.000 1.160 30 I CA 1.526 62.706 61.300 -0.200 0.000 1.445 30 I CB -1.512 36.446 38.000 -0.070 0.000 1.086 30 I HN 0.074 nan 8.210 nan 0.000 0.433 31 T N 2.788 117.252 114.554 -0.151 0.000 2.849 31 T HA -0.079 4.270 4.350 -0.001 0.000 0.270 31 T C 1.781 176.452 174.700 -0.048 0.000 1.066 31 T CA 2.271 64.335 62.100 -0.060 0.000 1.130 31 T CB -0.297 68.537 68.868 -0.057 0.000 0.864 31 T HN 0.667 nan 8.240 nan 0.000 0.481 32 I N -4.316 116.210 120.570 -0.074 0.000 4.338 32 I HA 0.404 4.574 4.170 -0.001 0.000 0.315 32 I C 0.499 176.534 176.117 -0.138 0.000 1.262 32 I CA -0.817 60.441 61.300 -0.070 0.000 1.298 32 I CB -0.286 37.702 38.000 -0.020 0.000 1.257 32 I HN -0.098 nan 8.210 nan 0.000 0.444 33 Y N 4.067 124.201 120.300 -0.277 0.000 2.526 33 Y HA 0.246 4.795 4.550 -0.001 0.000 0.330 33 Y C 1.027 176.630 175.900 -0.495 0.000 1.156 33 Y CA -0.168 57.743 58.100 -0.314 0.000 1.419 33 Y CB 0.406 38.704 38.460 -0.270 0.000 1.250 33 Y HN 0.128 nan 8.280 nan 0.000 0.540 34 R N 5.827 125.920 120.500 -0.679 0.000 2.484 34 R HA -0.033 4.307 4.340 -0.001 0.000 0.293 34 R C -1.157 175.007 176.300 -0.226 0.000 1.023 34 R CA -0.080 55.767 56.100 -0.422 0.000 1.037 34 R CB 0.250 30.328 30.300 -0.370 0.000 0.951 34 R HN 0.731 nan 8.270 nan 0.000 0.418 35 W N 3.669 124.998 121.300 0.048 0.000 2.253 35 W HA 0.101 4.761 4.660 -0.000 0.000 0.322 35 W C 0.447 177.008 176.519 0.070 0.000 1.342 35 W CA -0.207 57.190 57.345 0.086 0.000 1.218 35 W CB 0.811 30.311 29.460 0.068 0.000 1.205 35 W HN 0.527 nan 8.180 nan 0.000 0.551 36 S N 2.557 118.461 115.700 0.340 0.000 2.599 36 S HA 0.374 4.844 4.470 -0.001 0.000 0.294 36 S C 0.182 174.911 174.600 0.214 0.000 1.094 36 S CA -0.994 57.338 58.200 0.219 0.000 0.931 36 S CB 1.786 65.084 63.200 0.164 0.000 1.093 36 S HN 0.573 nan 8.310 nan 0.000 0.488 37 L N 1.537 122.856 121.223 0.160 0.000 1.990 37 L HA 0.086 4.426 4.340 -0.001 0.000 0.213 37 L C -1.127 175.846 176.870 0.172 0.000 1.072 37 L CA 2.109 57.040 54.840 0.153 0.000 0.755 37 L CB -1.411 40.723 42.059 0.125 0.000 0.889 37 L HN 0.555 nan 8.230 nan 0.000 0.432 38 P HA -0.204 nan 4.420 nan 0.000 0.216 38 P C 1.964 179.370 177.300 0.176 0.000 1.150 38 P CA 1.717 64.908 63.100 0.151 0.000 0.837 38 P CB -0.201 31.540 31.700 0.069 0.000 0.786 39 M N -0.890 118.821 119.600 0.185 0.000 2.132 39 M HA -0.098 4.382 4.480 -0.001 0.000 0.263 39 M C 1.905 178.362 176.300 0.261 0.000 1.065 39 M CA 2.017 57.448 55.300 0.218 0.000 1.122 39 M CB -0.441 32.309 32.600 0.249 0.000 1.365 39 M HN -0.108 nan 8.290 nan 0.000 0.411 40 A N 0.167 123.145 122.820 0.263 0.000 1.969 40 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 40 A C 1.977 179.681 177.584 0.200 0.000 1.169 40 A CA 1.321 53.481 52.037 0.204 0.000 0.635 40 A CB -0.581 18.504 19.000 0.141 0.000 0.810 40 A HN 0.594 nan 8.150 nan 0.000 0.445 41 M N -1.076 118.671 119.600 0.244 0.000 2.394 41 M HA -0.052 4.428 4.480 -0.001 0.000 0.264 41 M C 2.305 178.839 176.300 0.390 0.000 1.073 41 M CA 1.114 56.617 55.300 0.338 0.000 1.111 41 M CB -0.057 32.737 32.600 0.323 0.000 1.401 41 M HN 0.478 nan 8.290 nan 0.000 0.448 42 S N 0.725 116.620 115.700 0.326 0.000 2.414 42 S HA 0.017 4.487 4.470 -0.001 0.000 0.227 42 S C 1.682 176.472 174.600 0.316 0.000 1.022 42 S CA 0.650 59.059 58.200 0.347 0.000 0.958 42 S CB -0.077 63.296 63.200 0.288 0.000 0.797 42 S HN 0.365 nan 8.310 nan 0.000 0.493 43 I N 0.925 121.647 120.570 0.253 0.000 2.179 43 I HA -0.233 3.937 4.170 -0.001 0.000 0.242 43 I C 2.365 178.591 176.117 0.182 0.000 1.088 43 I CA 0.980 62.396 61.300 0.194 0.000 1.357 43 I CB -0.475 37.615 38.000 0.149 0.000 1.051 43 I HN 0.396 nan 8.210 nan 0.000 0.409 44 C N -0.432 118.983 119.300 0.192 0.000 2.425 44 C HA -0.195 4.265 4.460 -0.001 0.000 0.277 44 C C 2.781 177.964 174.990 0.321 0.000 1.280 44 C CA 0.966 60.057 59.018 0.122 0.000 1.744 44 C CB -1.436 26.225 27.740 -0.131 0.000 1.989 44 C HN 0.532 nan 8.230 nan 0.000 0.491 45 H N 0.690 120.010 119.070 0.417 0.000 2.353 45 H HA -0.058 4.498 4.556 -0.001 0.000 0.300 45 H C 2.561 178.061 175.328 0.287 0.000 1.090 45 H CA 1.523 57.807 56.048 0.393 0.000 1.327 45 H CB -0.057 29.853 29.762 0.248 0.000 1.383 45 H HN 0.169 nan 8.280 nan 0.000 0.508 46 R N -0.229 120.429 120.500 0.264 0.000 2.073 46 R HA -0.064 4.275 4.340 -0.001 0.000 0.234 46 R C 2.529 178.869 176.300 0.068 0.000 1.134 46 R CA 1.081 57.267 56.100 0.144 0.000 0.952 46 R CB -0.980 29.406 30.300 0.143 0.000 0.850 46 R HN 0.531 nan 8.270 nan 0.000 0.433 47 G N 0.475 109.320 108.800 0.075 0.000 2.480 47 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.216 47 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.216 47 G C 1.512 176.403 174.900 -0.016 0.000 1.200 47 G CA 1.818 46.933 45.100 0.026 0.000 0.782 47 G HN 0.489 nan 8.290 nan 0.000 0.554 48 T N -0.809 113.744 114.554 -0.001 0.000 2.833 48 T HA 0.043 4.393 4.350 -0.001 0.000 0.269 48 T C 2.413 176.959 174.700 -0.256 0.000 1.054 48 T CA 1.661 63.722 62.100 -0.065 0.000 1.135 48 T CB -0.680 68.228 68.868 0.066 0.000 0.869 48 T HN 0.299 nan 8.240 nan 0.000 0.466 49 G N 1.681 110.296 108.800 -0.308 0.000 2.433 49 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.216 49 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.216 49 G C 1.533 176.294 174.900 -0.232 0.000 1.186 49 G CA 0.818 45.654 45.100 -0.441 0.000 0.779 49 G HN 0.562 nan 8.290 nan 0.000 0.543 50 I N 1.470 121.968 120.570 -0.120 0.000 2.226 50 I HA -0.165 4.005 4.170 -0.001 0.000 0.245 50 I C 3.288 179.357 176.117 -0.080 0.000 1.100 50 I CA 0.987 62.242 61.300 -0.074 0.000 1.374 50 I CB -0.189 37.791 38.000 -0.032 0.000 1.057 50 I HN 0.244 nan 8.210 nan 0.000 0.413 51 A N 0.580 123.348 122.820 -0.086 0.000 1.877 51 A HA -0.180 4.140 4.320 -0.001 0.000 0.216 51 A C 2.162 179.689 177.584 -0.095 0.000 1.186 51 A CA 1.561 53.553 52.037 -0.074 0.000 0.620 51 A CB -0.718 18.244 19.000 -0.063 0.000 0.822 51 A HN 0.276 nan 8.150 nan 0.000 0.443 52 L N -0.318 120.813 121.223 -0.153 0.000 2.005 52 L HA -0.087 4.253 4.340 -0.001 0.000 0.207 52 L C 2.843 179.633 176.870 -0.133 0.000 1.072 52 L CA 2.230 56.969 54.840 -0.168 0.000 0.744 52 L CB -0.890 41.011 42.059 -0.265 0.000 0.895 52 L HN 0.305 nan 8.230 nan 0.000 0.433 53 S N -0.650 114.968 115.700 -0.137 0.000 2.383 53 S HA -0.229 4.241 4.470 -0.001 0.000 0.229 53 S C 2.133 176.700 174.600 -0.055 0.000 1.030 53 S CA 1.125 59.270 58.200 -0.092 0.000 1.002 53 S CB -0.463 62.685 63.200 -0.086 0.000 0.829 53 S HN 0.517 nan 8.310 nan 0.000 0.467 54 A N 1.423 124.213 122.820 -0.050 0.000 1.883 54 A HA 0.001 4.320 4.320 -0.001 0.000 0.217 54 A C 2.350 179.928 177.584 -0.009 0.000 1.186 54 A CA 1.878 53.900 52.037 -0.025 0.000 0.624 54 A CB -1.494 17.492 19.000 -0.023 0.000 0.822 54 A HN 0.529 nan 8.150 nan 0.000 0.444 55 G N -0.617 108.170 108.800 -0.021 0.000 2.446 55 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.217 55 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.217 55 G C 1.514 176.429 174.900 0.026 0.000 1.168 55 G CA 1.314 46.414 45.100 -0.001 0.000 0.771 55 G HN 0.344 nan 8.290 nan 0.000 0.551 56 V N 0.937 120.843 119.914 -0.013 0.000 2.343 56 V HA -0.174 3.946 4.120 -0.001 0.000 0.247 56 V C 3.101 179.235 176.094 0.066 0.000 1.051 56 V CA 2.189 64.493 62.300 0.005 0.000 1.036 56 V CB -0.498 31.296 31.823 -0.047 0.000 0.654 56 V HN 0.353 nan 8.190 nan 0.000 0.451 57 S N -0.105 115.614 115.700 0.032 0.000 2.368 57 S HA -0.118 4.352 4.470 -0.001 0.000 0.224 57 S C 1.859 176.486 174.600 0.045 0.000 1.029 57 S CA 1.274 59.492 58.200 0.031 0.000 0.988 57 S CB -0.333 62.872 63.200 0.008 0.000 0.838 57 S HN 0.379 nan 8.310 nan 0.000 0.462 58 L N 0.124 121.381 121.223 0.056 0.000 2.191 58 L HA -0.004 4.335 4.340 -0.001 0.000 0.212 58 L C 1.870 178.790 176.870 0.083 0.000 1.103 58 L CA 1.291 56.165 54.840 0.058 0.000 0.769 58 L CB -0.491 41.604 42.059 0.060 0.000 0.908 58 L HN 0.272 nan 8.230 nan 0.000 0.438 59 F N -0.476 119.456 119.950 -0.031 0.000 2.187 59 F HA 0.024 4.550 4.527 -0.001 0.000 0.295 59 F C 2.220 177.992 175.800 -0.046 0.000 1.091 59 F CA 1.305 59.282 58.000 -0.038 0.000 1.308 59 F CB -0.570 38.400 39.000 -0.050 0.000 1.030 59 F HN 0.034 nan 8.300 nan 0.000 0.487 60 G N 0.095 108.946 108.800 0.085 0.000 2.404 60 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.215 60 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.215 60 G C 1.243 176.108 174.900 -0.058 0.000 1.174 60 G CA 0.563 45.662 45.100 -0.000 0.000 0.780 60 G HN 0.243 nan 8.290 nan 0.000 0.537 61 L N 2.045 123.248 121.223 -0.033 0.000 2.711 61 L HA 0.134 4.474 4.340 -0.001 0.000 0.242 61 L C 2.293 179.128 176.870 -0.059 0.000 1.153 61 L CA 1.264 56.082 54.840 -0.036 0.000 0.898 61 L CB 0.201 42.251 42.059 -0.015 0.000 1.044 61 L HN 0.397 nan 8.230 nan 0.000 0.437 62 S N -3.457 112.175 115.700 -0.114 0.000 2.575 62 S HA 0.238 4.708 4.470 -0.001 0.000 0.230 62 S C 1.949 176.440 174.600 -0.181 0.000 1.062 62 S CA 0.220 58.336 58.200 -0.140 0.000 0.913 62 S CB 0.020 63.112 63.200 -0.178 0.000 0.837 62 S HN 0.168 nan 8.310 nan 0.000 0.487 63 A N 2.112 124.792 122.820 -0.233 0.000 1.969 63 A HA 0.296 4.616 4.320 -0.001 0.000 0.218 63 A C 2.091 179.615 177.584 -0.101 0.000 1.169 63 A CA 1.072 52.988 52.037 -0.201 0.000 0.635 63 A CB -0.688 18.179 19.000 -0.222 0.000 0.810 63 A HN 0.506 nan 8.150 nan 0.000 0.445 64 L N -1.334 119.843 121.223 -0.077 0.000 2.307 64 L HA 0.087 4.427 4.340 -0.001 0.000 0.211 64 L C 2.237 179.088 176.870 -0.032 0.000 1.099 64 L CA 0.373 55.186 54.840 -0.044 0.000 0.816 64 L CB -0.164 41.874 42.059 -0.034 0.000 0.952 64 L HN 0.325 nan 8.230 nan 0.000 0.455 65 L N -0.965 120.237 121.223 -0.036 0.000 2.269 65 L HA 0.133 4.473 4.340 -0.001 0.000 0.200 65 L C 0.779 177.645 176.870 -0.008 0.000 1.069 65 L CA 0.073 54.901 54.840 -0.020 0.000 0.804 65 L CB 0.168 42.216 42.059 -0.019 0.000 0.987 65 L HN 0.062 nan 8.230 nan 0.000 0.468 66 L N 1.524 122.743 121.223 -0.006 0.000 2.395 66 L HA 0.247 4.586 4.340 -0.001 0.000 0.269 66 L C -1.837 175.070 176.870 0.061 0.000 1.133 66 L CA -1.781 53.081 54.840 0.036 0.000 0.812 66 L CB 0.305 42.406 42.059 0.070 0.000 1.125 66 L HN -0.026 nan 8.230 nan 0.000 0.452 67 P HA 0.367 nan 4.420 nan 0.000 0.276 67 P C 0.040 177.400 177.300 0.100 0.000 1.261 67 P CA 0.112 63.244 63.100 0.053 0.000 0.800 67 P CB 1.056 32.764 31.700 0.013 0.000 1.066 68 G N 0.596 109.434 108.800 0.064 0.000 2.698 68 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.225 68 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.225 68 G C -0.768 174.220 174.900 0.148 0.000 1.345 68 G CA -0.184 44.955 45.100 0.065 0.000 0.871 68 G HN 1.051 nan 8.290 nan 0.000 0.540 69 N N -1.292 117.502 118.700 0.157 0.000 2.457 69 N HA 0.628 5.367 4.740 -0.001 0.000 0.290 69 N C 0.881 176.595 175.510 0.341 0.000 1.232 69 N CA -0.529 52.640 53.050 0.198 0.000 0.852 69 N CB 1.280 39.843 38.487 0.126 0.000 1.313 69 N HN 0.637 nan 8.380 nan 0.000 0.522 70 F N 0.770 120.792 119.950 0.120 0.000 2.171 70 F HA -0.020 4.507 4.527 -0.001 0.000 0.300 70 F C 1.949 177.837 175.800 0.147 0.000 1.090 70 F CA 1.544 59.610 58.000 0.110 0.000 1.293 70 F CB 0.037 39.066 39.000 0.048 0.000 1.013 70 F HN 0.611 nan 8.300 nan 0.000 0.486 71 E N -0.940 119.344 120.200 0.140 0.000 2.110 71 E HA -0.240 4.110 4.350 -0.001 0.000 0.193 71 E C 2.366 178.942 176.600 -0.040 0.000 0.988 71 E CA 1.372 57.790 56.400 0.030 0.000 0.804 71 E CB -0.472 29.272 29.700 0.073 0.000 0.745 71 E HN 0.369 nan 8.360 nan 0.000 0.458 72 S N 0.086 115.778 115.700 -0.013 0.000 2.382 72 S HA -0.187 4.283 4.470 -0.001 0.000 0.228 72 S C 1.749 176.245 174.600 -0.173 0.000 1.027 72 S CA 1.245 59.393 58.200 -0.087 0.000 0.991 72 S CB -0.156 62.984 63.200 -0.100 0.000 0.823 72 S HN 0.323 nan 8.310 nan 0.000 0.469 73 H N 0.758 119.718 119.070 -0.184 0.000 2.395 73 H HA 0.191 4.746 4.556 -0.001 0.000 0.299 73 H C 2.009 177.170 175.328 -0.277 0.000 1.070 73 H CA 1.650 57.561 56.048 -0.228 0.000 1.356 73 H CB -0.163 29.434 29.762 -0.275 0.000 1.401 73 H HN 0.289 nan 8.280 nan 0.000 0.524 74 L N 0.292 121.351 121.223 -0.273 0.000 2.093 74 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 74 L C 2.101 178.902 176.870 -0.114 0.000 1.085 74 L CA 0.963 55.665 54.840 -0.229 0.000 0.755 74 L CB -0.168 41.735 42.059 -0.261 0.000 0.904 74 L HN 0.323 nan 8.230 nan 0.000 0.435 75 E N -0.022 120.118 120.200 -0.099 0.000 2.265 75 E HA -0.201 4.149 4.350 -0.001 0.000 0.196 75 E C 2.057 178.618 176.600 -0.065 0.000 0.996 75 E CA 0.937 57.297 56.400 -0.066 0.000 0.832 75 E CB -0.005 29.660 29.700 -0.059 0.000 0.756 75 E HN 0.306 nan 8.360 nan 0.000 0.491 76 L N -0.024 121.148 121.223 -0.084 0.000 2.341 76 L HA -0.047 4.293 4.340 -0.001 0.000 0.214 76 L C 2.053 178.896 176.870 -0.046 0.000 1.115 76 L CA 0.638 55.435 54.840 -0.073 0.000 0.820 76 L CB 0.182 42.178 42.059 -0.104 0.000 0.944 76 L HN -0.133 nan 8.230 nan 0.000 0.452 77 V N -0.768 119.120 119.914 -0.044 0.000 2.407 77 V HA -0.211 3.908 4.120 -0.001 0.000 0.245 77 V C 2.269 178.354 176.094 -0.016 0.000 1.041 77 V CA 1.483 63.769 62.300 -0.023 0.000 1.040 77 V CB -0.587 31.222 31.823 -0.023 0.000 0.671 77 V HN 0.394 nan 8.190 nan 0.000 0.455 78 K N 0.531 120.919 120.400 -0.021 0.000 2.280 78 K HA -0.086 4.234 4.320 -0.001 0.000 0.202 78 K C 2.249 178.842 176.600 -0.012 0.000 1.047 78 K CA 1.328 57.608 56.287 -0.012 0.000 0.942 78 K CB -0.262 32.230 32.500 -0.014 0.000 0.739 78 K HN 0.385 nan 8.250 nan 0.000 0.457 79 S N 1.421 117.110 115.700 -0.018 0.000 2.399 79 S HA -0.079 4.390 4.470 -0.001 0.000 0.231 79 S C 1.670 176.264 174.600 -0.010 0.000 1.022 79 S CA 1.005 59.195 58.200 -0.017 0.000 0.983 79 S CB -0.129 63.057 63.200 -0.024 0.000 0.803 79 S HN 0.234 nan 8.310 nan 0.000 0.480 80 L N 1.850 123.069 121.223 -0.007 0.000 2.554 80 L HA 0.078 4.418 4.340 -0.001 0.000 0.226 80 L C 1.043 177.914 176.870 0.002 0.000 1.137 80 L CA -0.214 54.625 54.840 -0.001 0.000 0.863 80 L CB -0.750 41.310 42.059 0.002 0.000 0.985 80 L HN 0.502 nan 8.230 nan 0.000 0.451 81 C N -0.112 119.189 119.300 0.002 0.000 2.861 81 C HA -0.211 4.249 4.460 -0.001 0.000 0.218 81 C C 0.871 175.866 174.990 0.009 0.000 1.428 81 C CA -1.162 57.859 59.018 0.005 0.000 2.251 81 C CB -3.492 24.249 27.740 0.003 0.000 1.469 81 C HN 0.270 nan 8.230 nan 0.000 0.408 82 L N 1.491 122.722 121.223 0.014 0.000 2.472 82 L HA 0.558 4.897 4.340 -0.001 0.000 0.260 82 L C 1.571 178.454 176.870 0.021 0.000 1.209 82 L CA 0.653 55.504 54.840 0.018 0.000 0.817 82 L CB -0.019 42.054 42.059 0.023 0.000 1.106 82 L HN 0.687 nan 8.230 nan 0.000 0.479 83 G N 0.452 109.265 108.800 0.021 0.000 2.491 83 G HA2 0.176 4.136 3.960 -0.001 0.000 0.238 83 G HA3 0.176 4.136 3.960 -0.001 0.000 0.238 83 G C -1.879 173.042 174.900 0.034 0.000 1.277 83 G CA -0.810 44.302 45.100 0.021 0.000 0.851 83 G HN 0.499 nan 8.290 nan 0.000 0.573 84 P HA -0.093 nan 4.420 nan 0.000 0.218 84 P C 1.968 179.309 177.300 0.068 0.000 1.148 84 P CA 1.486 64.613 63.100 0.045 0.000 0.822 84 P CB 0.162 31.874 31.700 0.020 0.000 0.784 85 T N -0.548 114.028 114.554 0.037 0.000 2.857 85 T HA -0.089 4.261 4.350 -0.001 0.000 0.266 85 T C 1.667 176.433 174.700 0.111 0.000 1.048 85 T CA 0.718 62.845 62.100 0.044 0.000 1.139 85 T CB -0.839 68.022 68.868 -0.012 0.000 0.874 85 T HN 0.003 nan 8.240 nan 0.000 0.455 86 L N 0.492 121.760 121.223 0.075 0.000 2.093 86 L HA 0.201 4.541 4.340 -0.001 0.000 0.208 86 L C 2.063 178.986 176.870 0.089 0.000 1.085 86 L CA 1.170 56.053 54.840 0.072 0.000 0.755 86 L CB -0.468 41.617 42.059 0.043 0.000 0.904 86 L HN 0.132 nan 8.230 nan 0.000 0.435 87 I N -1.913 118.715 120.570 0.097 0.000 2.546 87 I HA -0.251 3.918 4.170 -0.001 0.000 0.255 87 I C 2.134 178.330 176.117 0.131 0.000 1.163 87 I CA 0.973 62.330 61.300 0.095 0.000 1.457 87 I CB -0.203 37.845 38.000 0.080 0.000 1.092 87 I HN 0.386 nan 8.210 nan 0.000 0.434 88 Y N 0.553 120.878 120.300 0.042 0.000 2.242 88 Y HA -0.233 4.317 4.550 -0.001 0.000 0.291 88 Y C 2.408 178.362 175.900 0.091 0.000 1.137 88 Y CA 2.128 60.264 58.100 0.059 0.000 1.181 88 Y CB -0.457 38.020 38.460 0.029 0.000 0.989 88 Y HN 0.106 nan 8.280 nan 0.000 0.527 89 T N 0.495 115.152 114.554 0.172 0.000 2.777 89 T HA -0.161 4.189 4.350 -0.001 0.000 0.266 89 T C 2.118 176.866 174.700 0.080 0.000 1.040 89 T CA 1.273 63.440 62.100 0.111 0.000 1.141 89 T CB -0.686 68.242 68.868 0.099 0.000 0.868 89 T HN 0.476 nan 8.240 nan 0.000 0.444 90 A N 1.576 124.432 122.820 0.060 0.000 1.902 90 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 90 A C 2.231 179.826 177.584 0.019 0.000 1.181 90 A CA 1.947 54.009 52.037 0.042 0.000 0.623 90 A CB -0.501 18.524 19.000 0.042 0.000 0.818 90 A HN 0.464 nan 8.150 nan 0.000 0.443 91 K N -1.570 118.825 120.400 -0.007 0.000 2.057 91 K HA -0.097 4.222 4.320 -0.001 0.000 0.206 91 K C 1.723 178.282 176.600 -0.068 0.000 1.050 91 K CA 1.466 57.726 56.287 -0.045 0.000 0.935 91 K CB -0.345 32.116 32.500 -0.065 0.000 0.715 91 K HN 0.374 nan 8.250 nan 0.000 0.439 92 F N 0.666 120.447 119.950 -0.281 0.000 2.134 92 F HA -0.008 4.518 4.527 -0.001 0.000 0.299 92 F C 1.787 177.554 175.800 -0.056 0.000 1.097 92 F CA 1.864 59.726 58.000 -0.230 0.000 1.264 92 F CB -0.552 38.251 39.000 -0.328 0.000 1.001 92 F HN 0.091 nan 8.300 nan 0.000 0.479 93 G N 0.271 109.065 108.800 -0.009 0.000 2.679 93 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.212 93 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.212 93 G C 1.517 176.385 174.900 -0.053 0.000 1.137 93 G CA 0.645 45.721 45.100 -0.041 0.000 0.787 93 G HN 0.352 nan 8.290 nan 0.000 0.534 94 I N 0.643 121.172 120.570 -0.068 0.000 2.385 94 I HA -0.019 4.151 4.170 -0.001 0.000 0.244 94 I C 2.731 178.791 176.117 -0.095 0.000 1.089 94 I CA 0.767 62.026 61.300 -0.067 0.000 1.410 94 I CB -0.685 37.283 38.000 -0.053 0.000 1.117 94 I HN 0.036 nan 8.210 nan 0.000 0.429 95 V N 0.207 120.046 119.914 -0.125 0.000 2.591 95 V HA -0.213 3.907 4.120 -0.001 0.000 0.249 95 V C 2.343 178.350 176.094 -0.145 0.000 1.053 95 V CA 1.114 63.337 62.300 -0.128 0.000 1.068 95 V CB -0.953 30.808 31.823 -0.104 0.000 0.689 95 V HN 0.183 nan 8.190 nan 0.000 0.462 96 F N 2.827 122.535 119.950 -0.405 0.000 2.069 96 F HA -0.072 4.454 4.527 -0.001 0.000 0.298 96 F C 0.189 175.902 175.800 -0.146 0.000 1.113 96 F CA 2.021 59.786 58.000 -0.391 0.000 1.214 96 F CB -1.245 37.350 39.000 -0.676 0.000 0.978 96 F HN 0.231 nan 8.300 nan 0.000 0.474 97 P HA -0.135 nan 4.420 nan 0.000 0.222 97 P C 2.200 179.461 177.300 -0.065 0.000 1.153 97 P CA 1.057 64.120 63.100 -0.061 0.000 0.798 97 P CB -0.244 31.440 31.700 -0.025 0.000 0.796 98 L N -1.020 120.140 121.223 -0.104 0.000 2.027 98 L HA -0.071 4.269 4.340 -0.001 0.000 0.206 98 L C 2.077 178.862 176.870 -0.142 0.000 1.074 98 L CA 1.988 56.754 54.840 -0.122 0.000 0.745 98 L CB -1.095 40.881 42.059 -0.138 0.000 0.898 98 L HN -0.050 nan 8.230 nan 0.000 0.433 99 M N -0.965 118.532 119.600 -0.173 0.000 2.099 99 M HA -0.210 4.270 4.480 -0.001 0.000 0.262 99 M C 2.275 178.473 176.300 -0.171 0.000 1.067 99 M CA 1.383 56.534 55.300 -0.248 0.000 1.124 99 M CB -1.621 30.924 32.600 -0.093 0.000 1.353 99 M HN 0.297 nan 8.290 nan 0.000 0.410 100 Y N 0.284 120.465 120.300 -0.199 0.000 2.114 100 Y HA -0.342 4.207 4.550 -0.001 0.000 0.282 100 Y C 2.680 178.582 175.900 0.002 0.000 1.165 100 Y CA 2.628 60.668 58.100 -0.101 0.000 1.148 100 Y CB -0.749 37.564 38.460 -0.246 0.000 0.972 100 Y HN 0.421 nan 8.280 nan 0.000 0.504 101 H N -0.827 118.203 119.070 -0.066 0.000 2.423 101 H HA -0.087 4.469 4.556 -0.001 0.000 0.297 101 H C 1.988 177.217 175.328 -0.165 0.000 1.075 101 H CA 2.135 58.099 56.048 -0.140 0.000 1.342 101 H CB -0.141 29.510 29.762 -0.185 0.000 1.395 101 H HN 0.388 nan 8.280 nan 0.000 0.530 102 T N -0.819 113.613 114.554 -0.203 0.000 2.777 102 T HA -0.158 4.192 4.350 -0.001 0.000 0.266 102 T C 1.579 176.048 174.700 -0.385 0.000 1.040 102 T CA 1.485 63.363 62.100 -0.371 0.000 1.141 102 T CB -0.422 68.084 68.868 -0.605 0.000 0.868 102 T HN 0.494 nan 8.240 nan 0.000 0.444 103 W N 1.688 122.876 121.300 -0.188 0.000 2.408 103 W HA 0.064 4.723 4.660 -0.001 0.000 0.311 103 W C 2.595 178.932 176.519 -0.303 0.000 1.190 103 W CA 0.249 57.462 57.345 -0.220 0.000 1.321 103 W CB -0.404 28.934 29.460 -0.204 0.000 1.143 103 W HN 0.221 nan 8.180 nan 0.000 0.501 104 N N 0.420 119.004 118.700 -0.193 0.000 2.289 104 N HA -0.132 4.608 4.740 -0.001 0.000 0.184 104 N C 1.929 177.253 175.510 -0.311 0.000 1.016 104 N CA 1.134 53.981 53.050 -0.339 0.000 0.872 104 N CB -0.418 37.775 38.487 -0.491 0.000 0.973 104 N HN 0.175 nan 8.380 nan 0.000 0.433 105 G N 1.183 109.861 108.800 -0.203 0.000 2.422 105 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.218 105 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.218 105 G C 1.523 176.313 174.900 -0.183 0.000 1.146 105 G CA 0.422 45.414 45.100 -0.180 0.000 0.769 105 G HN 0.285 nan 8.290 nan 0.000 0.547 106 I N -0.150 120.321 120.570 -0.165 0.000 2.315 106 I HA -0.070 4.100 4.170 -0.001 0.000 0.248 106 I C 2.767 178.724 176.117 -0.268 0.000 1.117 106 I CA 0.903 62.118 61.300 -0.142 0.000 1.404 106 I CB -0.218 37.761 38.000 -0.035 0.000 1.071 106 I HN 0.077 nan 8.210 nan 0.000 0.419 107 R N 0.233 120.486 120.500 -0.413 0.000 2.096 107 R HA -0.199 4.141 4.340 -0.001 0.000 0.235 107 R C 2.317 177.826 176.300 -1.318 0.000 1.127 107 R CA 1.670 57.294 56.100 -0.792 0.000 0.968 107 R CB -0.224 29.582 30.300 -0.824 0.000 0.861 107 R HN 0.392 nan 8.270 nan 0.000 0.440 108 H N -0.257 118.227 119.070 -0.977 0.000 2.357 108 H HA -0.053 4.503 4.556 -0.001 0.000 0.301 108 H C 1.902 177.071 175.328 -0.266 0.000 1.082 108 H CA 1.913 57.586 56.048 -0.625 0.000 1.342 108 H CB 0.046 29.560 29.762 -0.414 0.000 1.389 108 H HN 0.129 nan 8.280 nan 0.000 0.511 109 L N -0.163 120.987 121.223 -0.122 0.000 2.141 109 L HA -0.139 4.201 4.340 -0.001 0.000 0.209 109 L C 2.044 178.883 176.870 -0.052 0.000 1.094 109 L CA 0.795 55.603 54.840 -0.053 0.000 0.763 109 L CB -0.269 41.755 42.059 -0.059 0.000 0.908 109 L HN 0.341 nan 8.230 nan 0.000 0.437 110 I N -1.270 119.216 120.570 -0.140 0.000 2.179 110 I HA -0.283 3.887 4.170 -0.001 0.000 0.242 110 I C 2.372 178.526 176.117 0.061 0.000 1.088 110 I CA 1.255 62.508 61.300 -0.078 0.000 1.357 110 I CB -0.352 37.562 38.000 -0.144 0.000 1.051 110 I HN 0.367 nan 8.210 nan 0.000 0.409 111 W N 1.373 122.643 121.300 -0.049 0.000 2.338 111 W HA -0.192 4.468 4.660 -0.000 0.000 0.304 111 W C 2.298 178.804 176.519 -0.022 0.000 1.212 111 W CA 0.756 58.070 57.345 -0.052 0.000 1.264 111 W CB -1.411 27.992 29.460 -0.094 0.000 1.142 111 W HN 0.230 nan 8.180 nan 0.000 0.512 112 D N -0.111 120.418 120.400 0.216 0.000 2.218 112 D HA -0.110 4.529 4.640 -0.001 0.000 0.204 112 D C 2.060 178.411 176.300 0.086 0.000 0.976 112 D CA 0.990 55.070 54.000 0.132 0.000 0.853 112 D CB -0.531 40.328 40.800 0.098 0.000 0.939 112 D HN 0.090 nan 8.370 nan 0.000 0.481 113 L N -0.290 120.979 121.223 0.076 0.000 2.622 113 L HA 0.126 4.466 4.340 -0.001 0.000 0.233 113 L C 1.492 178.396 176.870 0.056 0.000 1.156 113 L CA 0.700 55.572 54.840 0.052 0.000 0.866 113 L CB -0.358 41.724 42.059 0.038 0.000 0.980 113 L HN 0.157 nan 8.230 nan 0.000 0.448 114 G N -0.348 108.498 108.800 0.076 0.000 2.182 114 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.248 114 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.248 114 G C 0.232 175.168 174.900 0.060 0.000 1.042 114 G CA 0.024 45.158 45.100 0.057 0.000 0.775 114 G HN 0.370 nan 8.290 nan 0.000 0.501 115 K N -0.581 119.877 120.400 0.097 0.000 2.378 115 K HA 0.606 4.925 4.320 -0.001 0.000 0.252 115 K C 0.816 177.512 176.600 0.159 0.000 0.931 115 K CA -0.558 55.784 56.287 0.092 0.000 0.794 115 K CB 2.047 34.587 32.500 0.066 0.000 1.181 115 K HN 1.329 nan 8.250 nan 0.000 0.425 116 G N 2.124 110.994 108.800 0.116 0.000 2.248 116 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.263 116 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.263 116 G C 0.108 175.083 174.900 0.124 0.000 1.082 116 G CA -0.203 44.985 45.100 0.147 0.000 0.863 116 G HN 0.581 nan 8.290 nan 0.000 0.495 117 L N 0.927 122.148 121.223 -0.003 0.000 2.910 117 L HA 0.259 4.599 4.340 -0.001 0.000 0.252 117 L C 1.623 178.416 176.870 -0.128 0.000 1.195 117 L CA 0.466 55.209 54.840 -0.162 0.000 1.003 117 L CB 0.277 42.224 42.059 -0.185 0.000 1.328 117 L HN 0.501 nan 8.230 nan 0.000 0.540 118 T N -3.818 110.700 114.554 -0.061 0.000 2.913 118 T HA 0.226 4.575 4.350 -0.001 0.000 0.287 118 T C 1.586 176.259 174.700 -0.046 0.000 1.008 118 T CA -0.744 61.327 62.100 -0.048 0.000 1.067 118 T CB 1.765 70.621 68.868 -0.021 0.000 0.996 118 T HN -0.159 nan 8.240 nan 0.000 0.513 119 I N 2.332 122.877 120.570 -0.041 0.000 2.208 119 I HA -0.057 4.113 4.170 -0.001 0.000 0.245 119 I C -0.221 175.892 176.117 -0.005 0.000 1.097 119 I CA 0.791 62.073 61.300 -0.030 0.000 1.363 119 I CB -2.325 35.662 38.000 -0.022 0.000 1.051 119 I HN 0.639 nan 8.210 nan 0.000 0.413 120 P HA -0.176 nan 4.420 nan 0.000 0.217 120 P C 1.631 178.945 177.300 0.023 0.000 1.150 120 P CA 1.368 64.476 63.100 0.012 0.000 0.832 120 P CB -0.128 31.577 31.700 0.009 0.000 0.787 121 Q N -1.001 118.814 119.800 0.025 0.000 2.224 121 Q HA -0.085 4.254 4.340 -0.001 0.000 0.203 121 Q C 1.989 178.040 176.000 0.086 0.000 0.970 121 Q CA 0.821 56.654 55.803 0.050 0.000 0.865 121 Q CB -0.429 28.342 28.738 0.055 0.000 0.922 121 Q HN 0.166 nan 8.270 nan 0.000 0.445 122 L N -0.470 120.796 121.223 0.072 0.000 2.156 122 L HA -0.102 4.238 4.340 -0.001 0.000 0.208 122 L C 2.103 179.038 176.870 0.108 0.000 1.095 122 L CA 1.684 56.593 54.840 0.115 0.000 0.770 122 L CB -0.654 41.420 42.059 0.025 0.000 0.914 122 L HN 0.151 nan 8.230 nan 0.000 0.439 123 T N -2.139 112.457 114.554 0.070 0.000 3.014 123 T HA -0.069 4.280 4.350 -0.001 0.000 0.263 123 T C 1.811 176.543 174.700 0.053 0.000 1.078 123 T CA 0.549 62.687 62.100 0.064 0.000 1.135 123 T CB 0.119 69.016 68.868 0.049 0.000 0.895 123 T HN 0.309 nan 8.240 nan 0.000 0.480 124 Q N 1.354 121.182 119.800 0.047 0.000 1.941 124 Q HA -0.088 4.251 4.340 -0.001 0.000 0.201 124 Q C 2.825 178.840 176.000 0.025 0.000 0.982 124 Q CA 1.787 57.609 55.803 0.031 0.000 0.839 124 Q CB -0.213 28.541 28.738 0.026 0.000 0.904 124 Q HN 0.624 nan 8.270 nan 0.000 0.427 125 S N -0.103 115.619 115.700 0.036 0.000 2.399 125 S HA -0.103 4.366 4.470 -0.001 0.000 0.231 125 S C 2.010 176.613 174.600 0.005 0.000 1.022 125 S CA 1.061 59.267 58.200 0.010 0.000 0.983 125 S CB -0.737 62.478 63.200 0.025 0.000 0.803 125 S HN 0.476 nan 8.310 nan 0.000 0.480 126 G N 1.534 110.368 108.800 0.057 0.000 2.446 126 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.217 126 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.217 126 G C 1.429 176.361 174.900 0.052 0.000 1.168 126 G CA 1.078 46.221 45.100 0.070 0.000 0.771 126 G HN 0.492 nan 8.290 nan 0.000 0.551 127 V N 0.443 120.382 119.914 0.042 0.000 2.427 127 V HA -0.135 3.985 4.120 -0.001 0.000 0.248 127 V C 3.021 179.111 176.094 -0.006 0.000 1.051 127 V CA 1.309 63.629 62.300 0.032 0.000 1.048 127 V CB -0.165 31.676 31.823 0.029 0.000 0.666 127 V HN 0.246 nan 8.190 nan 0.000 0.456 128 V N -0.401 119.492 119.914 -0.036 0.000 2.490 128 V HA -0.205 3.915 4.120 -0.001 0.000 0.250 128 V C 2.388 178.387 176.094 -0.158 0.000 1.061 128 V CA 1.683 63.926 62.300 -0.095 0.000 1.064 128 V CB -0.338 31.426 31.823 -0.097 0.000 0.670 128 V HN 0.407 nan 8.190 nan 0.000 0.461 129 V N -0.653 119.190 119.914 -0.119 0.000 2.307 129 V HA -0.218 3.902 4.120 -0.001 0.000 0.245 129 V C 2.336 178.392 176.094 -0.064 0.000 1.045 129 V CA 1.873 64.096 62.300 -0.129 0.000 1.024 129 V CB -0.423 31.333 31.823 -0.112 0.000 0.651 129 V HN 0.433 nan 8.190 nan 0.000 0.449 130 L N -0.599 120.639 121.223 0.026 0.000 2.083 130 L HA -0.153 4.186 4.340 -0.001 0.000 0.209 130 L C 2.167 179.080 176.870 0.071 0.000 1.083 130 L CA 1.839 56.747 54.840 0.113 0.000 0.752 130 L CB -0.397 41.742 42.059 0.135 0.000 0.899 130 L HN 0.189 nan 8.230 nan 0.000 0.433 131 I N -1.270 119.300 120.570 -0.001 0.000 2.333 131 I HA -0.228 3.941 4.170 -0.001 0.000 0.246 131 I C 2.397 178.466 176.117 -0.080 0.000 1.106 131 I CA 1.158 62.449 61.300 -0.014 0.000 1.411 131 I CB -0.881 37.099 38.000 -0.033 0.000 1.082 131 I HN 0.247 nan 8.210 nan 0.000 0.420 132 L N 0.272 121.345 121.223 -0.250 0.000 2.131 132 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 132 L C 2.521 179.236 176.870 -0.258 0.000 1.092 132 L CA 1.345 55.879 54.840 -0.510 0.000 0.759 132 L CB -0.631 40.691 42.059 -1.227 0.000 0.903 132 L HN 0.261 nan 8.230 nan 0.000 0.435 133 T N -0.555 113.979 114.554 -0.034 0.000 2.622 133 T HA -0.188 4.162 4.350 -0.001 0.000 0.266 133 T C 1.928 176.754 174.700 0.210 0.000 1.047 133 T CA 1.741 63.957 62.100 0.194 0.000 1.159 133 T CB -0.351 68.577 68.868 0.101 0.000 0.863 133 T HN 0.110 nan 8.240 nan 0.000 0.422 134 V N 1.648 121.718 119.914 0.260 0.000 2.392 134 V HA -0.141 3.979 4.120 -0.001 0.000 0.249 134 V C 2.481 178.763 176.094 0.315 0.000 1.059 134 V CA 1.504 64.044 62.300 0.400 0.000 1.051 134 V CB -0.919 31.107 31.823 0.338 0.000 0.658 134 V HN 0.401 nan 8.190 nan 0.000 0.455 135 L N 0.941 122.280 121.223 0.194 0.000 2.044 135 L HA -0.102 4.238 4.340 -0.001 0.000 0.205 135 L C 2.696 179.683 176.870 0.196 0.000 1.075 135 L CA 1.770 56.704 54.840 0.157 0.000 0.747 135 L CB -0.679 41.419 42.059 0.065 0.000 0.903 135 L HN 0.538 nan 8.230 nan 0.000 0.435 136 S N -1.925 113.917 115.700 0.238 0.000 2.481 136 S HA -0.057 4.413 4.470 -0.001 0.000 0.231 136 S C 1.947 176.684 174.600 0.228 0.000 0.996 136 S CA 0.953 59.325 58.200 0.287 0.000 0.942 136 S CB -0.023 63.496 63.200 0.533 0.000 0.768 136 S HN 0.261 nan 8.310 nan 0.000 0.520 137 S N 1.123 116.971 115.700 0.246 0.000 2.388 137 S HA 0.128 4.598 4.470 -0.001 0.000 0.223 137 S C 1.867 176.669 174.600 0.336 0.000 1.034 137 S CA 0.799 59.119 58.200 0.200 0.000 0.963 137 S CB -0.321 62.969 63.200 0.151 0.000 0.827 137 S HN 0.401 nan 8.310 nan 0.000 0.481 138 V N 1.915 122.098 119.914 0.448 0.000 2.515 138 V HA -0.081 4.039 4.120 -0.001 0.000 0.250 138 V C 2.537 178.806 176.094 0.290 0.000 1.058 138 V CA 1.828 64.377 62.300 0.414 0.000 1.064 138 V CB -1.325 30.696 31.823 0.331 0.000 0.675 138 V HN 0.571 nan 8.190 nan 0.000 0.461 139 G N -0.508 108.427 108.800 0.225 0.000 2.421 139 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.216 139 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.216 139 G C 1.575 176.565 174.900 0.149 0.000 1.171 139 G CA 0.702 45.904 45.100 0.170 0.000 0.775 139 G HN 0.434 nan 8.290 nan 0.000 0.543 140 L N 0.515 121.820 121.223 0.135 0.000 2.156 140 L HA 0.063 4.402 4.340 -0.001 0.000 0.208 140 L C 3.232 180.153 176.870 0.086 0.000 1.095 140 L CA 0.813 55.707 54.840 0.090 0.000 0.770 140 L CB -0.266 41.824 42.059 0.052 0.000 0.914 140 L HN 0.332 nan 8.230 nan 0.000 0.439 141 A N -0.116 122.762 122.820 0.098 0.000 2.216 141 A HA 0.071 4.391 4.320 -0.001 0.000 0.214 141 A C 1.624 179.333 177.584 0.209 0.000 1.160 141 A CA 1.085 53.143 52.037 0.034 0.000 0.725 141 A CB -0.407 18.463 19.000 -0.216 0.000 0.784 141 A HN 0.323 nan 8.150 nan 0.000 0.472 142 A N -0.478 122.491 122.820 0.248 0.000 3.181 142 A HA 0.689 5.009 4.320 -0.001 0.000 0.293 142 A C 0.266 177.935 177.584 0.142 0.000 1.346 142 A CA -0.272 51.909 52.037 0.239 0.000 1.018 142 A CB -0.446 18.682 19.000 0.212 0.000 1.093 142 A HN 0.452 nan 8.150 nan 0.000 0.629 143 M N 0.000 119.673 119.600 0.122 0.000 2.572 143 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 143 M CA 0.000 55.350 55.300 0.084 0.000 0.988 143 M CB 0.000 32.640 32.600 0.066 0.000 1.302 143 M HN 0.000 nan 8.290 nan 0.000 0.411