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 1zp0_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 0.000 174.705 174.700 0.009 0.000 1.109 6 T CA 0.000 62.106 62.100 0.010 0.000 1.349 6 T CB 0.000 68.875 68.868 0.011 0.000 0.612 7 T N 1.614 116.175 114.554 0.012 0.000 2.862 7 T HA 0.739 5.089 4.350 0.000 0.000 0.276 7 T C 1.913 176.620 174.700 0.012 0.000 0.974 7 T CA 0.036 62.143 62.100 0.011 0.000 0.966 7 T CB 0.959 69.834 68.868 0.013 0.000 1.072 7 T HN 0.896 nan 8.240 nan 0.000 0.538 8 A N 0.531 123.356 122.820 0.009 0.000 1.908 8 A HA -0.066 4.254 4.320 0.000 0.000 0.218 8 A C 2.356 179.952 177.584 0.021 0.000 1.181 8 A CA 2.083 54.124 52.037 0.006 0.000 0.627 8 A CB -1.032 17.969 19.000 0.001 0.000 0.818 8 A HN 0.976 nan 8.150 nan 0.000 0.445 9 K N -0.170 120.248 120.400 0.029 0.000 2.026 9 K HA -0.182 4.138 4.320 0.000 0.000 0.208 9 K C 1.937 178.574 176.600 0.061 0.000 1.048 9 K CA 1.656 57.971 56.287 0.047 0.000 0.929 9 K CB -0.211 32.312 32.500 0.038 0.000 0.713 9 K HN 0.637 nan 8.250 nan 0.000 0.439 10 E N 0.436 120.664 120.200 0.047 0.000 2.085 10 E HA -0.221 4.129 4.350 0.000 0.000 0.194 10 E C 1.990 178.627 176.600 0.062 0.000 0.994 10 E CA 1.382 57.813 56.400 0.051 0.000 0.801 10 E CB -0.040 29.681 29.700 0.035 0.000 0.743 10 E HN 0.431 nan 8.360 nan 0.000 0.453 11 E N 0.492 120.720 120.200 0.048 0.000 2.077 11 E HA -0.184 4.166 4.350 0.000 0.000 0.193 11 E C 2.097 178.743 176.600 0.077 0.000 0.989 11 E CA 1.154 57.581 56.400 0.045 0.000 0.800 11 E CB -0.068 29.640 29.700 0.013 0.000 0.746 11 E HN 0.260 nan 8.360 nan 0.000 0.452 12 M N 0.330 119.984 119.600 0.091 0.000 2.132 12 M HA -0.156 4.324 4.480 0.000 0.000 0.263 12 M C 2.312 178.795 176.300 0.305 0.000 1.065 12 M CA 1.083 56.482 55.300 0.166 0.000 1.122 12 M CB -0.026 32.683 32.600 0.182 0.000 1.365 12 M HN -0.018 nan 8.290 nan 0.000 0.411 13 E N 0.694 121.032 120.200 0.230 0.000 2.058 13 E HA -0.181 4.170 4.350 0.000 0.000 0.194 13 E C 2.044 178.761 176.600 0.195 0.000 0.997 13 E CA 1.467 58.003 56.400 0.227 0.000 0.801 13 E CB -0.127 29.652 29.700 0.133 0.000 0.746 13 E HN 0.461 nan 8.360 nan 0.000 0.450 14 R N -0.506 120.073 120.500 0.133 0.000 2.091 14 R HA -0.171 4.169 4.340 0.000 0.000 0.238 14 R C 2.403 178.743 176.300 0.067 0.000 1.136 14 R CA 1.462 57.613 56.100 0.085 0.000 0.959 14 R CB -0.611 29.726 30.300 0.063 0.000 0.856 14 R HN 0.175 nan 8.270 nan 0.000 0.437 15 F N 0.286 120.185 119.950 -0.085 0.000 2.065 15 F HA -0.264 4.263 4.527 0.000 0.000 0.298 15 F C 1.728 177.363 175.800 -0.275 0.000 1.112 15 F CA 1.604 59.456 58.000 -0.248 0.000 1.212 15 F CB -0.491 38.249 39.000 -0.433 0.000 0.975 15 F HN 0.008 nan 8.300 nan 0.000 0.476 16 W N 0.820 122.101 121.300 -0.031 0.000 2.388 16 W HA -0.085 4.575 4.660 0.000 0.000 0.294 16 W C 2.382 178.817 176.519 -0.140 0.000 1.212 16 W CA 1.399 58.662 57.345 -0.138 0.000 1.271 16 W CB -0.873 28.610 29.460 0.040 0.000 1.126 16 W HN 0.035 nan 8.180 nan 0.000 0.535 17 N N 0.340 119.114 118.700 0.123 0.000 2.244 17 N HA -0.184 4.556 4.740 0.000 0.000 0.183 17 N C 1.758 177.256 175.510 -0.020 0.000 1.016 17 N CA 1.102 54.186 53.050 0.057 0.000 0.866 17 N CB -0.222 38.298 38.487 0.056 0.000 0.980 17 N HN 0.169 nan 8.380 nan 0.000 0.430 18 K N 1.093 121.438 120.400 -0.092 0.000 2.044 18 K HA -0.019 4.301 4.320 0.000 0.000 0.204 18 K C 1.520 178.018 176.600 -0.170 0.000 1.049 18 K CA 0.946 57.158 56.287 -0.126 0.000 0.945 18 K CB 0.184 32.597 32.500 -0.146 0.000 0.724 18 K HN 0.116 nan 8.250 nan 0.000 0.440 19 N N 1.044 119.561 118.700 -0.304 0.000 2.173 19 N HA -0.087 4.653 4.740 0.000 0.000 0.184 19 N C 2.024 177.462 175.510 -0.120 0.000 1.025 19 N CA 0.976 53.854 53.050 -0.286 0.000 0.852 19 N CB -0.150 38.000 38.487 -0.563 0.000 0.998 19 N HN 0.172 nan 8.380 nan 0.000 0.427 20 L N 0.427 121.626 121.223 -0.040 0.000 2.079 20 L HA -0.086 4.254 4.340 0.000 0.000 0.210 20 L C 1.450 178.323 176.870 0.005 0.000 1.081 20 L CA 0.991 55.851 54.840 0.034 0.000 0.752 20 L CB -0.639 41.475 42.059 0.092 0.000 0.896 20 L HN 0.144 nan 8.230 nan 0.000 0.433 21 G N -0.103 108.691 108.800 -0.011 0.000 3.714 21 G HA2 0.380 4.340 3.960 0.000 0.000 0.276 21 G HA3 0.380 4.340 3.960 0.000 0.000 0.276 21 G C -0.148 174.738 174.900 -0.024 0.000 1.058 21 G CA 0.298 45.391 45.100 -0.011 0.000 1.700 21 G HN 0.334 nan 8.290 nan 0.000 0.605 22 S N -0.340 115.345 115.700 -0.025 0.000 2.636 22 S HA 0.313 4.783 4.470 0.000 0.000 0.268 22 S C 0.036 174.624 174.600 -0.019 0.000 1.159 22 S CA -0.873 57.311 58.200 -0.028 0.000 0.815 22 S CB 1.160 64.331 63.200 -0.048 0.000 1.130 22 S HN 0.246 nan 8.310 nan 0.000 0.471 23 N N 0.002 118.693 118.700 -0.017 0.000 2.295 23 N HA 0.109 4.849 4.740 0.000 0.000 0.221 23 N C -0.328 175.177 175.510 -0.009 0.000 1.129 23 N CA -0.459 52.586 53.050 -0.009 0.000 0.836 23 N CB -0.201 38.283 38.487 -0.006 0.000 1.040 23 N HN 0.457 nan 8.380 nan 0.000 0.494 24 R N 2.066 122.555 120.500 -0.019 0.000 2.347 24 R HA 0.267 4.607 4.340 0.000 0.000 0.304 24 R C -1.842 174.455 176.300 -0.005 0.000 1.072 24 R CA -0.957 55.131 56.100 -0.020 0.000 0.980 24 R CB 0.505 30.779 30.300 -0.044 0.000 0.986 24 R HN 0.281 nan 8.270 nan 0.000 0.448 25 P HA 0.203 nan 4.420 nan 0.000 0.284 25 P C -0.798 176.522 177.300 0.033 0.000 1.258 25 P CA -0.539 62.574 63.100 0.022 0.000 0.824 25 P CB 1.097 32.810 31.700 0.023 0.000 1.038 26 L N 1.897 123.152 121.223 0.055 0.000 2.281 26 L HA 0.158 4.498 4.340 0.000 0.000 0.285 26 L C 1.121 178.049 176.870 0.096 0.000 1.074 26 L CA -0.452 54.434 54.840 0.075 0.000 0.817 26 L CB 0.885 43.004 42.059 0.100 0.000 1.168 26 L HN 0.532 nan 8.230 nan 0.000 0.434 27 S N 4.914 120.666 115.700 0.086 0.000 2.549 27 S HA 0.238 4.708 4.470 0.000 0.000 0.286 27 S C -2.012 172.687 174.600 0.165 0.000 1.314 27 S CA -1.270 56.985 58.200 0.092 0.000 1.062 27 S CB 0.153 63.394 63.200 0.069 0.000 0.865 27 S HN 0.441 nan 8.310 nan 0.000 0.498 28 P HA 0.108 nan 4.420 nan 0.000 0.269 28 P C 0.098 177.488 177.300 0.150 0.000 1.217 28 P CA 0.040 63.182 63.100 0.069 0.000 0.783 28 P CB 0.437 32.130 31.700 -0.010 0.000 0.898 29 H N 2.062 121.137 119.070 0.008 0.000 4.278 29 H HA 0.063 4.619 4.556 0.000 0.000 0.116 29 H C 1.796 177.107 175.328 -0.028 0.000 1.206 29 H CA -0.019 56.017 56.048 -0.019 0.000 0.893 29 H CB -0.848 28.887 29.762 -0.046 0.000 1.325 29 H HN 0.239 nan 8.280 nan 0.000 0.241 30 I N 1.253 121.780 120.570 -0.072 0.000 2.315 30 I HA -0.147 4.023 4.170 0.000 0.000 0.251 30 I C 1.518 177.576 176.117 -0.099 0.000 1.125 30 I CA 1.740 62.979 61.300 -0.102 0.000 1.392 30 I CB -1.979 36.035 38.000 0.023 0.000 1.065 30 I HN 0.188 nan 8.210 nan 0.000 0.424 31 T N 2.371 116.852 114.554 -0.121 0.000 2.962 31 T HA 0.031 4.381 4.350 0.000 0.000 0.270 31 T C 1.718 176.406 174.700 -0.021 0.000 1.088 31 T CA 1.979 64.053 62.100 -0.043 0.000 1.127 31 T CB -0.225 68.596 68.868 -0.078 0.000 0.883 31 T HN 0.689 nan 8.240 nan 0.000 0.493 32 I N -4.070 116.479 120.570 -0.036 0.000 4.312 32 I HA 0.403 4.573 4.170 0.000 0.000 0.324 32 I C 0.321 176.413 176.117 -0.041 0.000 1.298 32 I CA -0.955 60.334 61.300 -0.017 0.000 1.231 32 I CB -0.435 37.571 38.000 0.009 0.000 1.152 32 I HN -0.126 nan 8.210 nan 0.000 0.421 33 Y N 3.784 123.961 120.300 -0.204 0.000 2.511 33 Y HA 0.275 4.825 4.550 0.000 0.000 0.332 33 Y C 1.005 176.685 175.900 -0.365 0.000 1.177 33 Y CA -0.353 57.596 58.100 -0.252 0.000 1.422 33 Y CB 0.405 38.698 38.460 -0.278 0.000 1.271 33 Y HN 0.167 nan 8.280 nan 0.000 0.550 34 R N 5.678 125.774 120.500 -0.672 0.000 2.370 34 R HA 0.056 4.396 4.340 0.000 0.000 0.309 34 R C -1.117 175.012 176.300 -0.285 0.000 1.059 34 R CA -0.272 55.587 56.100 -0.401 0.000 0.981 34 R CB 0.227 30.324 30.300 -0.339 0.000 0.972 34 R HN 0.711 nan 8.270 nan 0.000 0.437 35 W N 3.265 124.558 121.300 -0.012 0.000 2.181 35 W HA 0.083 4.743 4.660 0.000 0.000 0.335 35 W C 0.402 176.939 176.519 0.029 0.000 1.310 35 W CA 0.087 57.459 57.345 0.045 0.000 1.226 35 W CB 0.810 30.300 29.460 0.050 0.000 1.155 35 W HN 0.551 nan 8.180 nan 0.000 0.565 36 S N 2.334 118.226 115.700 0.320 0.000 2.548 36 S HA 0.329 4.799 4.470 0.000 0.000 0.286 36 S C 0.092 174.817 174.600 0.208 0.000 1.098 36 S CA -0.962 57.357 58.200 0.198 0.000 0.930 36 S CB 1.786 65.067 63.200 0.135 0.000 1.070 36 S HN 0.496 nan 8.310 nan 0.000 0.480 37 L N 2.114 123.428 121.223 0.152 0.000 1.997 37 L HA 0.041 4.381 4.340 0.000 0.000 0.216 37 L C -1.093 175.876 176.870 0.164 0.000 1.074 37 L CA 2.278 57.204 54.840 0.143 0.000 0.763 37 L CB -1.585 40.541 42.059 0.112 0.000 0.890 37 L HN 0.586 nan 8.230 nan 0.000 0.434 38 P HA -0.225 nan 4.420 nan 0.000 0.215 38 P C 2.065 179.474 177.300 0.182 0.000 1.157 38 P CA 1.780 64.970 63.100 0.149 0.000 0.874 38 P CB -0.172 31.582 31.700 0.090 0.000 0.790 39 M N -1.110 118.613 119.600 0.205 0.000 2.117 39 M HA -0.165 4.315 4.480 0.000 0.000 0.262 39 M C 1.940 178.426 176.300 0.311 0.000 1.065 39 M CA 2.135 57.591 55.300 0.260 0.000 1.114 39 M CB -0.482 32.304 32.600 0.309 0.000 1.361 39 M HN -0.112 nan 8.290 nan 0.000 0.408 40 A N 0.298 123.297 122.820 0.299 0.000 1.877 40 A HA -0.186 4.134 4.320 0.000 0.000 0.216 40 A C 1.997 179.697 177.584 0.194 0.000 1.186 40 A CA 1.682 53.846 52.037 0.212 0.000 0.620 40 A CB -0.665 18.411 19.000 0.128 0.000 0.822 40 A HN 0.588 nan 8.150 nan 0.000 0.443 41 M N -0.014 119.723 119.600 0.229 0.000 2.374 41 M HA -0.116 4.364 4.480 0.000 0.000 0.264 41 M C 2.423 178.930 176.300 0.346 0.000 1.067 41 M CA 1.477 56.966 55.300 0.315 0.000 1.103 41 M CB -0.287 32.488 32.600 0.291 0.000 1.402 41 M HN 0.642 nan 8.290 nan 0.000 0.444 42 S N 1.168 117.041 115.700 0.289 0.000 2.371 42 S HA -0.086 4.384 4.470 0.000 0.000 0.224 42 S C 1.718 176.505 174.600 0.311 0.000 1.029 42 S CA 0.848 59.232 58.200 0.306 0.000 0.978 42 S CB -0.328 63.024 63.200 0.252 0.000 0.833 42 S HN 0.447 nan 8.310 nan 0.000 0.466 43 I N 1.417 122.141 120.570 0.257 0.000 2.142 43 I HA -0.211 3.959 4.170 0.000 0.000 0.240 43 I C 2.702 178.930 176.117 0.184 0.000 1.078 43 I CA 1.227 62.652 61.300 0.208 0.000 1.343 43 I CB -0.892 37.211 38.000 0.172 0.000 1.046 43 I HN 0.403 nan 8.210 nan 0.000 0.405 44 C N -0.031 119.360 119.300 0.152 0.000 2.403 44 C HA -0.239 4.221 4.460 0.000 0.000 0.277 44 C C 2.811 177.942 174.990 0.235 0.000 1.248 44 C CA 1.274 60.320 59.018 0.048 0.000 1.762 44 C CB -1.530 26.067 27.740 -0.237 0.000 2.014 44 C HN 0.529 nan 8.230 nan 0.000 0.486 45 H N 0.864 120.149 119.070 0.358 0.000 2.319 45 H HA -0.081 4.475 4.556 0.000 0.000 0.299 45 H C 2.463 178.005 175.328 0.355 0.000 1.092 45 H CA 1.775 58.084 56.048 0.435 0.000 1.302 45 H CB -0.072 29.908 29.762 0.363 0.000 1.373 45 H HN 0.384 nan 8.280 nan 0.000 0.497 46 R N -0.639 120.032 120.500 0.285 0.000 2.082 46 R HA -0.095 4.245 4.340 0.000 0.000 0.228 46 R C 2.634 178.974 176.300 0.066 0.000 1.140 46 R CA 1.070 57.262 56.100 0.153 0.000 0.920 46 R CB -1.126 29.262 30.300 0.147 0.000 0.828 46 R HN 0.486 nan 8.270 nan 0.000 0.430 47 G N 1.064 109.903 108.800 0.065 0.000 2.703 47 G HA2 -0.422 3.538 3.960 0.000 0.000 0.222 47 G HA3 -0.422 3.538 3.960 0.000 0.000 0.222 47 G C 1.604 176.486 174.900 -0.030 0.000 1.183 47 G CA 2.379 47.488 45.100 0.014 0.000 0.775 47 G HN 0.554 nan 8.290 nan 0.000 0.615 48 T N -0.996 113.542 114.554 -0.026 0.000 2.708 48 T HA 0.055 4.405 4.350 0.000 0.000 0.266 48 T C 2.478 177.020 174.700 -0.263 0.000 1.037 48 T CA 1.840 63.888 62.100 -0.086 0.000 1.146 48 T CB -0.952 67.934 68.868 0.030 0.000 0.865 48 T HN 0.424 nan 8.240 nan 0.000 0.435 49 G N 1.474 110.059 108.800 -0.359 0.000 2.440 49 G HA2 -0.103 3.857 3.960 0.000 0.000 0.218 49 G HA3 -0.103 3.857 3.960 0.000 0.000 0.218 49 G C 1.455 176.192 174.900 -0.271 0.000 1.154 49 G CA 1.002 45.755 45.100 -0.579 0.000 0.767 49 G HN 0.496 nan 8.290 nan 0.000 0.552 50 I N 1.819 122.307 120.570 -0.136 0.000 2.163 50 I HA -0.044 4.126 4.170 0.000 0.000 0.240 50 I C 3.225 179.291 176.117 -0.085 0.000 1.081 50 I CA 1.309 62.560 61.300 -0.080 0.000 1.353 50 I CB -0.642 37.338 38.000 -0.034 0.000 1.054 50 I HN 0.207 nan 8.210 nan 0.000 0.407 51 A N -0.054 122.716 122.820 -0.083 0.000 1.908 51 A HA -0.199 4.121 4.320 0.000 0.000 0.218 51 A C 2.219 179.750 177.584 -0.088 0.000 1.181 51 A CA 1.611 53.608 52.037 -0.068 0.000 0.627 51 A CB -0.950 18.016 19.000 -0.057 0.000 0.818 51 A HN 0.334 nan 8.150 nan 0.000 0.445 52 L N -0.246 120.890 121.223 -0.144 0.000 2.046 52 L HA -0.102 4.239 4.340 0.000 0.000 0.208 52 L C 2.799 179.594 176.870 -0.124 0.000 1.077 52 L CA 2.194 56.938 54.840 -0.160 0.000 0.747 52 L CB -0.847 41.050 42.059 -0.269 0.000 0.896 52 L HN 0.332 nan 8.230 nan 0.000 0.432 53 S N -0.895 114.731 115.700 -0.124 0.000 2.368 53 S HA -0.140 4.330 4.470 0.000 0.000 0.224 53 S C 2.133 176.707 174.600 -0.044 0.000 1.029 53 S CA 0.977 59.129 58.200 -0.080 0.000 0.988 53 S CB -0.357 62.800 63.200 -0.073 0.000 0.838 53 S HN 0.534 nan 8.310 nan 0.000 0.462 54 A N 1.557 124.352 122.820 -0.041 0.000 1.883 54 A HA -0.029 4.291 4.320 0.000 0.000 0.217 54 A C 2.314 179.898 177.584 -0.001 0.000 1.186 54 A CA 1.952 53.979 52.037 -0.017 0.000 0.624 54 A CB -1.540 17.450 19.000 -0.018 0.000 0.822 54 A HN 0.524 nan 8.150 nan 0.000 0.444 55 G N -0.571 108.222 108.800 -0.011 0.000 2.459 55 G HA2 -0.164 3.797 3.960 0.000 0.000 0.217 55 G HA3 -0.164 3.797 3.960 0.000 0.000 0.217 55 G C 1.537 176.462 174.900 0.042 0.000 1.183 55 G CA 1.360 46.467 45.100 0.010 0.000 0.776 55 G HN 0.349 nan 8.290 nan 0.000 0.552 56 V N 1.064 120.982 119.914 0.006 0.000 2.332 56 V HA -0.212 3.908 4.120 0.000 0.000 0.248 56 V C 3.154 179.301 176.094 0.089 0.000 1.055 56 V CA 2.320 64.639 62.300 0.032 0.000 1.038 56 V CB -0.584 31.229 31.823 -0.018 0.000 0.651 56 V HN 0.371 nan 8.190 nan 0.000 0.450 57 S N -0.239 115.491 115.700 0.049 0.000 2.368 57 S HA -0.131 4.339 4.470 0.000 0.000 0.224 57 S C 1.851 176.488 174.600 0.061 0.000 1.029 57 S CA 1.244 59.471 58.200 0.045 0.000 0.988 57 S CB -0.356 62.855 63.200 0.018 0.000 0.838 57 S HN 0.359 nan 8.310 nan 0.000 0.462 58 L N 0.352 121.617 121.223 0.070 0.000 2.131 58 L HA -0.002 4.338 4.340 0.000 0.000 0.210 58 L C 1.890 178.823 176.870 0.104 0.000 1.092 58 L CA 1.431 56.312 54.840 0.069 0.000 0.759 58 L CB -0.708 41.392 42.059 0.068 0.000 0.903 58 L HN 0.280 nan 8.230 nan 0.000 0.435 59 F N -0.427 119.525 119.950 0.003 0.000 2.206 59 F HA 0.006 4.533 4.527 0.000 0.000 0.298 59 F C 2.202 178.009 175.800 0.012 0.000 1.090 59 F CA 1.319 59.328 58.000 0.015 0.000 1.323 59 F CB -0.572 38.427 39.000 -0.002 0.000 1.028 59 F HN 0.058 nan 8.300 nan 0.000 0.492 60 G N 0.123 108.985 108.800 0.104 0.000 2.394 60 G HA2 -0.181 3.779 3.960 0.000 0.000 0.214 60 G HA3 -0.181 3.779 3.960 0.000 0.000 0.214 60 G C 1.517 176.393 174.900 -0.039 0.000 1.176 60 G CA 0.850 45.961 45.100 0.018 0.000 0.786 60 G HN 0.278 nan 8.290 nan 0.000 0.533 61 L N 1.916 123.128 121.223 -0.018 0.000 2.056 61 L HA -0.044 4.296 4.340 0.000 0.000 0.207 61 L C 3.263 180.106 176.870 -0.046 0.000 1.078 61 L CA 2.008 56.833 54.840 -0.024 0.000 0.749 61 L CB -0.657 41.396 42.059 -0.009 0.000 0.901 61 L HN 0.403 nan 8.230 nan 0.000 0.433 62 S N -0.634 115.026 115.700 -0.067 0.000 2.399 62 S HA -0.175 4.295 4.470 0.000 0.000 0.231 62 S C 2.093 176.641 174.600 -0.087 0.000 1.022 62 S CA 0.859 59.011 58.200 -0.081 0.000 0.983 62 S CB -0.700 62.437 63.200 -0.104 0.000 0.803 62 S HN 0.315 nan 8.310 nan 0.000 0.480 63 A N 0.911 123.640 122.820 -0.152 0.000 2.121 63 A HA 0.319 4.640 4.320 0.000 0.000 0.218 63 A C 2.143 179.688 177.584 -0.065 0.000 1.154 63 A CA 0.900 52.853 52.037 -0.140 0.000 0.679 63 A CB -0.497 18.371 19.000 -0.221 0.000 0.795 63 A HN 0.581 nan 8.150 nan 0.000 0.458 64 L N -1.553 119.640 121.223 -0.049 0.000 2.425 64 L HA 0.158 4.498 4.340 0.000 0.000 0.215 64 L C 2.067 178.927 176.870 -0.017 0.000 1.065 64 L CA 0.267 55.090 54.840 -0.028 0.000 0.842 64 L CB -0.016 42.029 42.059 -0.024 0.000 1.033 64 L HN 0.343 nan 8.230 nan 0.000 0.474 65 L N -0.835 120.377 121.223 -0.018 0.000 2.269 65 L HA 0.137 4.477 4.340 0.000 0.000 0.200 65 L C 0.849 177.717 176.870 -0.003 0.000 1.069 65 L CA 0.006 54.840 54.840 -0.011 0.000 0.804 65 L CB -0.180 41.870 42.059 -0.015 0.000 0.987 65 L HN 0.019 nan 8.230 nan 0.000 0.468 66 L N 2.331 123.553 121.223 -0.002 0.000 2.439 66 L HA 0.196 4.536 4.340 0.000 0.000 0.269 66 L C -1.824 175.086 176.870 0.066 0.000 1.179 66 L CA -1.535 53.315 54.840 0.017 0.000 0.828 66 L CB -0.183 41.866 42.059 -0.018 0.000 1.106 66 L HN 0.001 nan 8.230 nan 0.000 0.467 67 P HA 0.368 nan 4.420 nan 0.000 0.278 67 P C -0.127 177.258 177.300 0.142 0.000 1.266 67 P CA 0.031 63.179 63.100 0.080 0.000 0.807 67 P CB 1.243 32.973 31.700 0.050 0.000 1.094 68 G N 0.830 109.653 108.800 0.038 0.000 2.787 68 G HA2 -0.146 3.814 3.960 0.000 0.000 0.685 68 G HA3 -0.146 3.814 3.960 0.000 0.000 0.685 68 G C -0.358 174.411 174.900 -0.220 0.000 1.437 68 G CA -0.368 44.698 45.100 -0.056 0.000 0.872 68 G HN 1.034 nan 8.290 nan 0.000 0.566 69 N N -0.454 118.087 118.700 -0.264 0.000 2.447 69 N HA 0.512 5.252 4.740 0.000 0.000 0.271 69 N C 1.295 176.552 175.510 -0.422 0.000 1.226 69 N CA -0.261 52.647 53.050 -0.236 0.000 0.980 69 N CB 0.731 39.163 38.487 -0.092 0.000 1.206 69 N HN 0.642 nan 8.380 nan 0.000 0.558 70 F N 0.611 120.374 119.950 -0.312 0.000 2.120 70 F HA -0.143 4.384 4.527 0.000 0.000 0.300 70 F C 1.960 177.686 175.800 -0.124 0.000 1.095 70 F CA 1.716 59.605 58.000 -0.185 0.000 1.249 70 F CB -0.154 38.844 39.000 -0.004 0.000 0.995 70 F HN 0.637 nan 8.300 nan 0.000 0.480 71 E N -0.902 119.229 120.200 -0.116 0.000 2.106 71 E HA -0.218 4.132 4.350 0.000 0.000 0.192 71 E C 2.381 178.880 176.600 -0.168 0.000 0.984 71 E CA 1.295 57.604 56.400 -0.151 0.000 0.806 71 E CB -0.435 29.240 29.700 -0.042 0.000 0.750 71 E HN 0.410 nan 8.360 nan 0.000 0.458 72 S N 0.268 115.855 115.700 -0.188 0.000 2.400 72 S HA -0.221 4.249 4.470 0.000 0.000 0.232 72 S C 1.687 176.271 174.600 -0.025 0.000 1.025 72 S CA 1.381 59.510 58.200 -0.117 0.000 0.993 72 S CB -0.310 62.808 63.200 -0.138 0.000 0.808 72 S HN 0.423 nan 8.310 nan 0.000 0.478 73 H N 0.060 119.049 119.070 -0.134 0.000 2.372 73 H HA 0.183 4.739 4.556 0.000 0.000 0.301 73 H C 2.189 177.385 175.328 -0.219 0.000 1.065 73 H CA 1.090 57.044 56.048 -0.158 0.000 1.364 73 H CB -0.030 29.640 29.762 -0.154 0.000 1.406 73 H HN 0.276 nan 8.280 nan 0.000 0.521 74 L N 0.817 121.897 121.223 -0.238 0.000 1.961 74 L HA -0.173 4.167 4.340 0.000 0.000 0.210 74 L C 2.508 179.310 176.870 -0.114 0.000 1.072 74 L CA 1.079 55.769 54.840 -0.251 0.000 0.749 74 L CB -0.262 41.583 42.059 -0.358 0.000 0.889 74 L HN 0.299 nan 8.230 nan 0.000 0.432 75 E N 0.080 120.224 120.200 -0.092 0.000 2.187 75 E HA -0.274 4.076 4.350 0.000 0.000 0.199 75 E C 2.049 178.630 176.600 -0.031 0.000 1.004 75 E CA 1.209 57.580 56.400 -0.049 0.000 0.813 75 E CB -0.393 29.284 29.700 -0.039 0.000 0.736 75 E HN 0.279 nan 8.360 nan 0.000 0.468 76 L N 0.240 121.448 121.223 -0.025 0.000 2.131 76 L HA -0.134 4.206 4.340 0.000 0.000 0.210 76 L C 2.080 178.941 176.870 -0.015 0.000 1.092 76 L CA 1.268 56.103 54.840 -0.008 0.000 0.759 76 L CB -0.141 41.926 42.059 0.014 0.000 0.903 76 L HN -0.100 nan 8.230 nan 0.000 0.435 77 V N -1.075 118.824 119.914 -0.026 0.000 2.599 77 V HA -0.109 4.011 4.120 0.000 0.000 0.245 77 V C 2.442 178.528 176.094 -0.014 0.000 1.046 77 V CA 1.181 63.469 62.300 -0.020 0.000 1.065 77 V CB -0.514 31.295 31.823 -0.024 0.000 0.703 77 V HN 0.355 nan 8.190 nan 0.000 0.464 78 K N 0.682 121.070 120.400 -0.019 0.000 2.059 78 K HA -0.134 4.186 4.320 0.000 0.000 0.212 78 K C 1.198 177.795 176.600 -0.005 0.000 1.050 78 K CA 1.721 58.002 56.287 -0.011 0.000 0.927 78 K CB -0.290 32.201 32.500 -0.014 0.000 0.714 78 K HN 0.320 nan 8.250 nan 0.000 0.447 79 S N 1.040 116.736 115.700 -0.008 0.000 4.120 79 S HA 0.202 4.672 4.470 0.000 0.000 0.196 79 S C 0.060 174.658 174.600 -0.003 0.000 1.447 79 S CA -0.032 58.165 58.200 -0.004 0.000 0.939 79 S CB -0.032 63.165 63.200 -0.005 0.000 1.496 79 S HN 0.211 nan 8.310 nan 0.000 0.460 80 L N 1.909 123.131 121.223 -0.002 0.000 3.293 80 L HA 0.163 4.503 4.340 0.000 0.000 0.345 80 L C 0.627 177.499 176.870 0.003 0.000 1.311 80 L CA -0.263 54.577 54.840 -0.000 0.000 0.846 80 L CB 0.062 42.121 42.059 -0.001 0.000 1.293 80 L HN 0.735 nan 8.230 nan 0.000 0.601 81 C N -2.186 117.116 119.300 0.003 0.000 4.167 81 C HA -0.262 4.198 4.460 0.000 0.000 0.293 81 C C 0.917 175.912 174.990 0.008 0.000 1.489 81 C CA -0.353 58.668 59.018 0.005 0.000 2.041 81 C CB -3.560 24.182 27.740 0.003 0.000 1.287 81 C HN 0.545 nan 8.230 nan 0.000 0.791 82 L N 1.577 122.806 121.223 0.010 0.000 2.908 82 L HA 0.146 4.486 4.340 0.000 0.000 0.288 82 L C 1.480 178.361 176.870 0.019 0.000 1.067 82 L CA 1.211 56.060 54.840 0.016 0.000 1.021 82 L CB -0.703 41.366 42.059 0.018 0.000 1.453 82 L HN 0.738 nan 8.230 nan 0.000 0.448 83 G N 4.107 112.919 108.800 0.020 0.000 2.364 83 G HA2 0.280 4.240 3.960 0.000 0.000 0.267 83 G HA3 0.280 4.240 3.960 0.000 0.000 0.267 83 G C -1.571 173.347 174.900 0.030 0.000 1.233 83 G CA -1.055 44.056 45.100 0.019 0.000 0.885 83 G HN 0.434 nan 8.290 nan 0.000 0.490 84 P HA -0.120 nan 4.420 nan 0.000 0.216 84 P C 1.515 178.846 177.300 0.051 0.000 1.154 84 P CA 1.264 64.388 63.100 0.040 0.000 0.865 84 P CB 0.206 31.917 31.700 0.019 0.000 0.789 85 T N -0.782 113.785 114.554 0.021 0.000 3.535 85 T HA 0.169 4.519 4.350 0.000 0.000 0.238 85 T C 0.827 175.554 174.700 0.045 0.000 0.909 85 T CA 0.312 62.418 62.100 0.010 0.000 0.928 85 T CB -0.509 68.342 68.868 -0.029 0.000 1.134 85 T HN -0.058 nan 8.240 nan 0.000 0.627 86 L N -0.687 120.583 121.223 0.079 0.000 3.188 86 L HA 0.463 4.803 4.340 0.000 0.000 0.327 86 L C 1.201 178.127 176.870 0.094 0.000 1.009 86 L CA 0.450 55.336 54.840 0.076 0.000 1.373 86 L CB -0.230 41.856 42.059 0.045 0.000 2.331 86 L HN 0.185 nan 8.230 nan 0.000 0.594 87 I N -0.591 120.038 120.570 0.099 0.000 2.439 87 I HA -0.187 3.983 4.170 0.000 0.000 0.251 87 I C 2.187 178.378 176.117 0.123 0.000 1.139 87 I CA 1.583 62.938 61.300 0.092 0.000 1.438 87 I CB -0.111 37.937 38.000 0.081 0.000 1.085 87 I HN 0.484 nan 8.210 nan 0.000 0.427 88 Y N 0.372 120.694 120.300 0.037 0.000 2.243 88 Y HA -0.163 4.387 4.550 0.000 0.000 0.293 88 Y C 2.432 178.379 175.900 0.079 0.000 1.124 88 Y CA 1.995 60.126 58.100 0.051 0.000 1.159 88 Y CB -0.656 37.813 38.460 0.016 0.000 1.008 88 Y HN 0.080 nan 8.280 nan 0.000 0.527 89 T N 0.840 115.555 114.554 0.268 0.000 2.622 89 T HA -0.247 4.103 4.350 0.000 0.000 0.266 89 T C 2.127 176.903 174.700 0.126 0.000 1.047 89 T CA 1.956 64.171 62.100 0.192 0.000 1.159 89 T CB -0.925 68.021 68.868 0.131 0.000 0.863 89 T HN 0.476 nan 8.240 nan 0.000 0.422 90 A N 1.202 124.074 122.820 0.086 0.000 1.940 90 A HA -0.154 4.166 4.320 0.000 0.000 0.219 90 A C 2.185 179.790 177.584 0.035 0.000 1.176 90 A CA 2.198 54.270 52.037 0.059 0.000 0.631 90 A CB -0.562 18.467 19.000 0.049 0.000 0.814 90 A HN 0.500 nan 8.150 nan 0.000 0.446 91 K N -1.763 118.642 120.400 0.008 0.000 2.148 91 K HA -0.087 4.233 4.320 0.000 0.000 0.204 91 K C 1.632 178.201 176.600 -0.052 0.000 1.050 91 K CA 1.366 57.630 56.287 -0.039 0.000 0.942 91 K CB -0.310 32.141 32.500 -0.081 0.000 0.724 91 K HN 0.396 nan 8.250 nan 0.000 0.446 92 F N 0.517 120.325 119.950 -0.236 0.000 2.128 92 F HA 0.085 4.612 4.527 0.000 0.000 0.295 92 F C 1.982 177.758 175.800 -0.039 0.000 1.100 92 F CA 1.783 59.666 58.000 -0.195 0.000 1.260 92 F CB -0.794 38.064 39.000 -0.237 0.000 1.009 92 F HN 0.086 nan 8.300 nan 0.000 0.476 93 G N 0.858 109.690 108.800 0.055 0.000 2.499 93 G HA2 -0.236 3.724 3.960 0.000 0.000 0.221 93 G HA3 -0.236 3.724 3.960 0.000 0.000 0.221 93 G C 1.538 176.425 174.900 -0.021 0.000 1.109 93 G CA 1.221 46.327 45.100 0.011 0.000 0.749 93 G HN 0.378 nan 8.290 nan 0.000 0.568 94 I N 0.458 121.004 120.570 -0.041 0.000 2.585 94 I HA 0.017 4.187 4.170 0.000 0.000 0.254 94 I C 2.711 178.784 176.117 -0.074 0.000 1.129 94 I CA 0.533 61.806 61.300 -0.046 0.000 1.455 94 I CB -0.705 37.272 38.000 -0.038 0.000 1.111 94 I HN 0.033 nan 8.210 nan 0.000 0.433 95 V N 0.458 120.304 119.914 -0.112 0.000 2.719 95 V HA -0.197 3.923 4.120 0.000 0.000 0.252 95 V C 2.293 178.318 176.094 -0.116 0.000 1.065 95 V CA 1.050 63.279 62.300 -0.118 0.000 1.086 95 V CB -0.702 31.050 31.823 -0.118 0.000 0.700 95 V HN 0.165 nan 8.190 nan 0.000 0.467 96 F N 2.761 122.461 119.950 -0.417 0.000 2.031 96 F HA -0.058 4.469 4.527 0.000 0.000 0.295 96 F C 0.261 175.995 175.800 -0.110 0.000 1.133 96 F CA 1.856 59.635 58.000 -0.369 0.000 1.188 96 F CB -1.606 37.096 39.000 -0.497 0.000 0.974 96 F HN 0.202 nan 8.300 nan 0.000 0.473 97 P HA -0.186 nan 4.420 nan 0.000 0.218 97 P C 2.284 179.559 177.300 -0.041 0.000 1.148 97 P CA 1.359 64.409 63.100 -0.083 0.000 0.822 97 P CB -0.277 31.396 31.700 -0.045 0.000 0.784 98 L N -1.050 120.132 121.223 -0.068 0.000 2.027 98 L HA -0.095 4.246 4.340 0.000 0.000 0.206 98 L C 2.325 179.147 176.870 -0.081 0.000 1.074 98 L CA 2.000 56.795 54.840 -0.076 0.000 0.745 98 L CB -1.178 40.821 42.059 -0.100 0.000 0.898 98 L HN -0.045 nan 8.230 nan 0.000 0.433 99 M N -1.199 118.344 119.600 -0.095 0.000 2.099 99 M HA -0.244 4.236 4.480 0.000 0.000 0.262 99 M C 2.300 178.571 176.300 -0.049 0.000 1.067 99 M CA 1.526 56.753 55.300 -0.122 0.000 1.124 99 M CB -1.490 31.123 32.600 0.022 0.000 1.353 99 M HN 0.273 nan 8.290 nan 0.000 0.410 100 Y N 0.433 120.655 120.300 -0.130 0.000 2.053 100 Y HA -0.350 4.200 4.550 0.000 0.000 0.277 100 Y C 2.683 178.600 175.900 0.029 0.000 1.159 100 Y CA 2.634 60.687 58.100 -0.079 0.000 1.125 100 Y CB -0.852 37.447 38.460 -0.269 0.000 0.969 100 Y HN 0.372 nan 8.280 nan 0.000 0.492 101 H N -0.535 118.577 119.070 0.071 0.000 2.387 101 H HA -0.145 4.411 4.556 0.000 0.000 0.299 101 H C 2.076 177.368 175.328 -0.060 0.000 1.099 101 H CA 2.404 58.452 56.048 0.001 0.000 1.315 101 H CB -0.382 29.321 29.762 -0.097 0.000 1.380 101 H HN 0.419 nan 8.280 nan 0.000 0.513 102 T N -0.566 113.918 114.554 -0.116 0.000 2.595 102 T HA -0.217 4.133 4.350 0.000 0.000 0.264 102 T C 1.709 176.211 174.700 -0.330 0.000 1.058 102 T CA 1.783 63.703 62.100 -0.301 0.000 1.166 102 T CB -0.668 67.873 68.868 -0.546 0.000 0.863 102 T HN 0.511 nan 8.240 nan 0.000 0.415 103 W N 1.658 122.847 121.300 -0.185 0.000 2.335 103 W HA -0.069 4.591 4.660 0.000 0.000 0.311 103 W C 2.618 178.939 176.519 -0.329 0.000 1.213 103 W CA 0.679 57.884 57.345 -0.234 0.000 1.274 103 W CB -0.508 28.812 29.460 -0.233 0.000 1.148 103 W HN 0.317 nan 8.180 nan 0.000 0.498 104 N N 0.147 118.719 118.700 -0.213 0.000 2.223 104 N HA -0.147 4.593 4.740 0.000 0.000 0.185 104 N C 1.968 177.258 175.510 -0.367 0.000 1.016 104 N CA 1.209 54.021 53.050 -0.397 0.000 0.863 104 N CB -0.496 37.693 38.487 -0.498 0.000 0.983 104 N HN 0.185 nan 8.380 nan 0.000 0.429 105 G N 1.425 110.130 108.800 -0.159 0.000 2.418 105 G HA2 -0.165 3.795 3.960 0.000 0.000 0.217 105 G HA3 -0.165 3.795 3.960 0.000 0.000 0.217 105 G C 1.465 176.271 174.900 -0.156 0.000 1.158 105 G CA 0.310 45.349 45.100 -0.101 0.000 0.771 105 G HN 0.212 nan 8.290 nan 0.000 0.545 106 I N 0.827 121.302 120.570 -0.157 0.000 2.226 106 I HA -0.102 4.068 4.170 0.000 0.000 0.245 106 I C 2.600 178.568 176.117 -0.249 0.000 1.100 106 I CA 1.055 62.275 61.300 -0.133 0.000 1.374 106 I CB -1.044 36.944 38.000 -0.020 0.000 1.057 106 I HN 0.204 nan 8.210 nan 0.000 0.413 107 R N 0.057 120.313 120.500 -0.406 0.000 2.081 107 R HA -0.199 4.141 4.340 0.000 0.000 0.235 107 R C 2.431 178.060 176.300 -1.119 0.000 1.131 107 R CA 1.592 57.231 56.100 -0.769 0.000 0.960 107 R CB -0.314 29.441 30.300 -0.908 0.000 0.856 107 R HN 0.384 nan 8.270 nan 0.000 0.436 108 H N -0.200 118.343 119.070 -0.878 0.000 2.352 108 H HA -0.117 4.439 4.556 0.000 0.000 0.299 108 H C 2.041 177.236 175.328 -0.222 0.000 1.097 108 H CA 1.946 57.669 56.048 -0.542 0.000 1.311 108 H CB 0.046 29.602 29.762 -0.343 0.000 1.377 108 H HN 0.157 nan 8.280 nan 0.000 0.504 109 L N -0.005 121.171 121.223 -0.079 0.000 2.046 109 L HA -0.193 4.147 4.340 0.000 0.000 0.208 109 L C 2.036 178.895 176.870 -0.019 0.000 1.077 109 L CA 0.550 55.375 54.840 -0.025 0.000 0.747 109 L CB -0.251 41.781 42.059 -0.044 0.000 0.896 109 L HN 0.379 nan 8.230 nan 0.000 0.432 110 I N -1.011 119.494 120.570 -0.108 0.000 2.264 110 I HA -0.298 3.872 4.170 0.000 0.000 0.248 110 I C 2.393 178.566 176.117 0.093 0.000 1.111 110 I CA 1.538 62.806 61.300 -0.053 0.000 1.382 110 I CB -1.224 36.696 38.000 -0.134 0.000 1.060 110 I HN 0.434 nan 8.210 nan 0.000 0.418 111 W N 1.586 122.882 121.300 -0.007 0.000 2.358 111 W HA -0.152 4.509 4.660 0.000 0.000 0.303 111 W C 2.304 178.830 176.519 0.012 0.000 1.208 111 W CA 0.647 57.990 57.345 -0.003 0.000 1.274 111 W CB -1.380 28.076 29.460 -0.006 0.000 1.138 111 W HN 0.230 nan 8.180 nan 0.000 0.515 112 D N -0.084 120.467 120.400 0.253 0.000 2.221 112 D HA -0.123 4.517 4.640 0.000 0.000 0.204 112 D C 2.045 178.405 176.300 0.101 0.000 0.982 112 D CA 1.035 55.124 54.000 0.149 0.000 0.857 112 D CB -0.449 40.415 40.800 0.106 0.000 0.934 112 D HN 0.053 nan 8.370 nan 0.000 0.475 113 L N -0.608 120.673 121.223 0.097 0.000 2.478 113 L HA 0.174 4.515 4.340 0.000 0.000 0.223 113 L C 1.741 178.654 176.870 0.071 0.000 1.140 113 L CA 0.840 55.720 54.840 0.066 0.000 0.842 113 L CB -0.469 41.621 42.059 0.052 0.000 0.953 113 L HN 0.197 nan 8.230 nan 0.000 0.452 114 G N -0.831 108.029 108.800 0.100 0.000 2.132 114 G HA2 -0.257 3.704 3.960 0.000 0.000 0.234 114 G HA3 -0.257 3.704 3.960 0.000 0.000 0.234 114 G C 0.391 175.340 174.900 0.082 0.000 0.989 114 G CA 0.015 45.162 45.100 0.078 0.000 0.676 114 G HN 0.370 nan 8.290 nan 0.000 0.522 115 K N -0.419 120.056 120.400 0.125 0.000 2.156 115 K HA 0.602 4.922 4.320 0.000 0.000 0.250 115 K C 1.218 177.937 176.600 0.197 0.000 0.955 115 K CA -0.510 55.849 56.287 0.119 0.000 0.855 115 K CB 1.715 34.268 32.500 0.088 0.000 1.101 115 K HN 1.207 nan 8.250 nan 0.000 0.434 116 G N 1.379 110.261 108.800 0.137 0.000 2.179 116 G HA2 -0.257 3.703 3.960 0.000 0.000 0.257 116 G HA3 -0.257 3.703 3.960 0.000 0.000 0.257 116 G C 0.046 175.011 174.900 0.109 0.000 1.010 116 G CA -0.062 45.136 45.100 0.164 0.000 0.736 116 G HN 0.520 nan 8.290 nan 0.000 0.513 117 L N 2.006 123.226 121.223 -0.004 0.000 2.865 117 L HA 0.390 4.730 4.340 0.000 0.000 0.233 117 L C 0.972 177.776 176.870 -0.110 0.000 1.320 117 L CA 0.446 55.190 54.840 -0.160 0.000 1.225 117 L CB -0.139 41.813 42.059 -0.178 0.000 1.542 117 L HN 0.445 nan 8.230 nan 0.000 0.432 118 T N -4.748 109.764 114.554 -0.069 0.000 2.909 118 T HA 0.447 4.797 4.350 0.000 0.000 0.299 118 T C 1.058 175.735 174.700 -0.039 0.000 1.073 118 T CA -0.775 61.297 62.100 -0.046 0.000 0.999 118 T CB 1.928 70.786 68.868 -0.017 0.000 1.098 118 T HN -0.034 nan 8.240 nan 0.000 0.477 119 I N 2.005 122.554 120.570 -0.034 0.000 2.118 119 I HA -0.053 4.117 4.170 0.000 0.000 0.241 119 I C -0.295 175.821 176.117 -0.000 0.000 1.070 119 I CA 1.263 62.551 61.300 -0.020 0.000 1.327 119 I CB -1.649 36.344 38.000 -0.013 0.000 1.034 119 I HN 0.612 nan 8.210 nan 0.000 0.405 120 P HA -0.227 nan 4.420 nan 0.000 0.213 120 P C 1.585 178.898 177.300 0.022 0.000 1.170 120 P CA 1.758 64.865 63.100 0.011 0.000 0.898 120 P CB -0.169 31.535 31.700 0.008 0.000 0.787 121 Q N -1.141 118.674 119.800 0.025 0.000 2.234 121 Q HA -0.145 4.195 4.340 0.000 0.000 0.206 121 Q C 2.307 178.352 176.000 0.074 0.000 0.980 121 Q CA 0.808 56.639 55.803 0.046 0.000 0.869 121 Q CB -0.558 28.212 28.738 0.053 0.000 0.912 121 Q HN 0.128 nan 8.270 nan 0.000 0.436 122 L N 0.104 121.364 121.223 0.062 0.000 2.017 122 L HA -0.163 4.177 4.340 0.000 0.000 0.208 122 L C 2.178 179.105 176.870 0.096 0.000 1.073 122 L CA 1.984 56.879 54.840 0.092 0.000 0.745 122 L CB -0.882 41.184 42.059 0.012 0.000 0.894 122 L HN 0.160 nan 8.230 nan 0.000 0.432 123 T N -1.205 113.385 114.554 0.060 0.000 2.788 123 T HA -0.202 4.148 4.350 0.000 0.000 0.268 123 T C 1.798 176.526 174.700 0.047 0.000 1.044 123 T CA 1.333 63.467 62.100 0.055 0.000 1.139 123 T CB -0.157 68.735 68.868 0.041 0.000 0.867 123 T HN 0.420 nan 8.240 nan 0.000 0.454 124 Q N 1.237 121.060 119.800 0.039 0.000 2.002 124 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 124 Q C 2.850 178.859 176.000 0.014 0.000 0.988 124 Q CA 1.898 57.715 55.803 0.022 0.000 0.843 124 Q CB -0.409 28.340 28.738 0.018 0.000 0.908 124 Q HN 0.683 nan 8.270 nan 0.000 0.420 125 S N 0.285 116.003 115.700 0.031 0.000 2.383 125 S HA -0.161 4.310 4.470 0.000 0.000 0.229 125 S C 2.072 176.664 174.600 -0.013 0.000 1.030 125 S CA 1.194 59.395 58.200 0.003 0.000 1.002 125 S CB -1.024 62.202 63.200 0.044 0.000 0.829 125 S HN 0.499 nan 8.310 nan 0.000 0.467 126 G N 1.593 110.416 108.800 0.039 0.000 2.446 126 G HA2 -0.141 3.819 3.960 0.000 0.000 0.217 126 G HA3 -0.141 3.819 3.960 0.000 0.000 0.217 126 G C 1.462 176.375 174.900 0.022 0.000 1.168 126 G CA 1.086 46.212 45.100 0.043 0.000 0.771 126 G HN 0.483 nan 8.290 nan 0.000 0.551 127 V N 0.540 120.466 119.914 0.021 0.000 2.295 127 V HA -0.198 3.922 4.120 0.000 0.000 0.246 127 V C 3.045 179.124 176.094 -0.025 0.000 1.049 127 V CA 1.613 63.920 62.300 0.013 0.000 1.024 127 V CB -0.620 31.210 31.823 0.012 0.000 0.648 127 V HN 0.250 nan 8.190 nan 0.000 0.447 128 V N -0.181 119.700 119.914 -0.056 0.000 2.231 128 V HA -0.284 3.836 4.120 0.000 0.000 0.248 128 V C 2.446 178.434 176.094 -0.177 0.000 1.054 128 V CA 2.287 64.517 62.300 -0.116 0.000 1.015 128 V CB -0.688 31.060 31.823 -0.124 0.000 0.638 128 V HN 0.403 nan 8.190 nan 0.000 0.444 129 V N -0.664 119.150 119.914 -0.167 0.000 2.380 129 V HA -0.282 3.838 4.120 0.000 0.000 0.251 129 V C 2.365 178.375 176.094 -0.141 0.000 1.063 129 V CA 2.043 64.223 62.300 -0.200 0.000 1.055 129 V CB -0.618 31.093 31.823 -0.187 0.000 0.657 129 V HN 0.413 nan 8.190 nan 0.000 0.455 130 L N -0.830 120.368 121.223 -0.041 0.000 2.056 130 L HA -0.101 4.239 4.340 0.000 0.000 0.207 130 L C 2.186 179.080 176.870 0.040 0.000 1.078 130 L CA 1.760 56.637 54.840 0.061 0.000 0.749 130 L CB -0.542 41.578 42.059 0.101 0.000 0.901 130 L HN 0.169 nan 8.230 nan 0.000 0.433 131 I N -0.955 119.599 120.570 -0.027 0.000 2.163 131 I HA -0.283 3.887 4.170 0.000 0.000 0.240 131 I C 2.493 178.555 176.117 -0.092 0.000 1.081 131 I CA 1.347 62.628 61.300 -0.033 0.000 1.353 131 I CB -1.112 36.851 38.000 -0.061 0.000 1.054 131 I HN 0.221 nan 8.210 nan 0.000 0.407 132 L N 0.196 121.252 121.223 -0.279 0.000 2.081 132 L HA -0.258 4.082 4.340 0.000 0.000 0.212 132 L C 2.553 179.273 176.870 -0.250 0.000 1.080 132 L CA 1.493 56.016 54.840 -0.528 0.000 0.754 132 L CB -0.889 40.384 42.059 -1.309 0.000 0.893 132 L HN 0.287 nan 8.230 nan 0.000 0.433 133 T N -0.525 113.992 114.554 -0.062 0.000 2.595 133 T HA -0.201 4.149 4.350 0.000 0.000 0.264 133 T C 1.974 176.835 174.700 0.268 0.000 1.058 133 T CA 1.727 63.951 62.100 0.207 0.000 1.166 133 T CB -0.376 68.578 68.868 0.143 0.000 0.863 133 T HN 0.062 nan 8.240 nan 0.000 0.415 134 V N 1.716 121.808 119.914 0.297 0.000 2.282 134 V HA -0.195 3.925 4.120 0.000 0.000 0.249 134 V C 2.565 178.844 176.094 0.309 0.000 1.057 134 V CA 1.703 64.239 62.300 0.394 0.000 1.032 134 V CB -0.851 31.153 31.823 0.302 0.000 0.645 134 V HN 0.417 nan 8.190 nan 0.000 0.447 135 L N 0.778 122.113 121.223 0.187 0.000 1.989 135 L HA -0.204 4.136 4.340 0.000 0.000 0.211 135 L C 2.777 179.767 176.870 0.200 0.000 1.071 135 L CA 2.205 57.136 54.840 0.153 0.000 0.749 135 L CB -0.903 41.194 42.059 0.063 0.000 0.890 135 L HN 0.592 nan 8.230 nan 0.000 0.431 136 S N -1.436 114.404 115.700 0.234 0.000 2.419 136 S HA -0.143 4.327 4.470 0.000 0.000 0.233 136 S C 2.014 176.755 174.600 0.234 0.000 1.016 136 S CA 1.336 59.702 58.200 0.277 0.000 0.974 136 S CB -0.298 63.187 63.200 0.475 0.000 0.786 136 S HN 0.329 nan 8.310 nan 0.000 0.492 137 S N 1.566 117.428 115.700 0.271 0.000 2.335 137 S HA 0.017 4.487 4.470 0.000 0.000 0.217 137 S C 2.027 176.863 174.600 0.392 0.000 1.032 137 S CA 1.189 59.529 58.200 0.233 0.000 0.985 137 S CB -0.691 62.636 63.200 0.211 0.000 0.896 137 S HN 0.416 nan 8.310 nan 0.000 0.445 138 V N 2.046 122.293 119.914 0.554 0.000 2.392 138 V HA -0.163 3.957 4.120 0.000 0.000 0.249 138 V C 2.595 178.864 176.094 0.291 0.000 1.059 138 V CA 1.931 64.500 62.300 0.448 0.000 1.051 138 V CB -1.602 30.406 31.823 0.308 0.000 0.658 138 V HN 0.596 nan 8.190 nan 0.000 0.455 139 G N -0.171 108.766 108.800 0.229 0.000 2.459 139 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 139 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 139 G C 1.573 176.557 174.900 0.141 0.000 1.183 139 G CA 1.021 46.221 45.100 0.167 0.000 0.776 139 G HN 0.473 nan 8.290 nan 0.000 0.552 140 L N 0.729 122.028 121.223 0.127 0.000 2.141 140 L HA 0.045 4.385 4.340 0.000 0.000 0.209 140 L C 3.173 180.074 176.870 0.051 0.000 1.094 140 L CA 0.686 55.572 54.840 0.076 0.000 0.763 140 L CB -0.271 41.818 42.059 0.048 0.000 0.908 140 L HN 0.300 nan 8.230 nan 0.000 0.437 141 A N -0.168 122.681 122.820 0.048 0.000 2.248 141 A HA 0.161 4.481 4.320 0.000 0.000 0.210 141 A C 1.576 179.160 177.584 -0.000 0.000 1.174 141 A CA 1.249 53.212 52.037 -0.123 0.000 0.750 141 A CB -0.456 18.290 19.000 -0.424 0.000 0.780 141 A HN 0.365 nan 8.150 nan 0.000 0.478 142 A N -1.295 121.602 122.820 0.128 0.000 2.610 142 A HA 0.632 4.953 4.320 0.000 0.000 0.290 142 A C 0.297 177.946 177.584 0.108 0.000 1.001 142 A CA -0.350 51.792 52.037 0.175 0.000 1.004 142 A CB -0.004 19.128 19.000 0.220 0.000 1.220 142 A HN 0.382 nan 8.150 nan 0.000 0.507 143 M N 0.000 119.647 119.600 0.078 0.000 2.572 143 M HA 0.000 4.480 4.480 0.000 0.000 0.227 143 M CA 0.000 55.335 55.300 0.059 0.000 0.988 143 M CB 0.000 32.629 32.600 0.048 0.000 1.302 143 M HN 0.000 nan 8.290 nan 0.000 0.411