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 3kko_1_P DATA FIRST_RESID 11 DATA SEQUENCE LPTYKLVVVG DGGVGKSALT IQFFQKIFVD EYDPTIEDSY RKHTEIDNQW DATA SEQUENCE AILDVLDTAG QEEFSAMREQ YMRTGDGFLI VYSVTDKASF EHVDRFHQLI DATA SEQUENCE LRVKDRESFP MILVANKVDL MHLRKVTRDQ GKEMATKYNI PYIETSAKDP DATA SEQUENCE PLNVDKTFHD LVRVIRQQ 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.826 176.870 -0.073 0.000 1.165 11 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 11 L CB 0.000 42.097 42.059 0.064 0.000 0.961 12 P HA 0.311 nan 4.420 nan 0.000 0.275 12 P C -0.705 176.357 177.300 -0.397 0.000 1.227 12 P CA 0.111 63.024 63.100 -0.311 0.000 0.781 12 P CB 1.275 32.695 31.700 -0.468 0.000 0.906 13 T N 2.791 117.122 114.554 -0.371 0.000 2.767 13 T HA 0.352 4.700 4.350 -0.003 0.000 0.284 13 T C -0.609 173.881 174.700 -0.348 0.000 0.973 13 T CA -0.013 61.927 62.100 -0.266 0.000 0.996 13 T CB 0.117 68.920 68.868 -0.109 0.000 0.927 13 T HN 0.182 nan 8.240 nan 0.000 0.456 14 Y N 1.976 122.303 120.300 0.045 0.000 2.328 14 Y HA 0.378 4.925 4.550 -0.004 0.000 0.337 14 Y C 0.724 176.658 175.900 0.057 0.000 0.966 14 Y CA -1.070 57.059 58.100 0.048 0.000 1.136 14 Y CB 1.090 39.581 38.460 0.051 0.000 1.170 14 Y HN 0.368 nan 8.280 nan 0.000 0.470 15 K N 5.143 125.648 120.400 0.175 0.000 2.273 15 K HA 0.392 4.710 4.320 -0.003 0.000 0.287 15 K C -1.035 175.603 176.600 0.062 0.000 1.089 15 K CA -0.164 56.189 56.287 0.110 0.000 0.909 15 K CB 0.465 33.006 32.500 0.069 0.000 1.123 15 K HN 0.583 nan 8.250 nan 0.000 0.473 16 L N 4.146 125.427 121.223 0.097 0.000 2.265 16 L HA 0.348 4.686 4.340 -0.003 0.000 0.289 16 L C -0.350 176.542 176.870 0.038 0.000 1.033 16 L CA -1.081 53.795 54.840 0.061 0.000 0.814 16 L CB 1.158 43.334 42.059 0.195 0.000 1.203 16 L HN 0.210 nan 8.230 nan 0.000 0.423 17 V N 4.449 124.280 119.914 -0.138 0.000 2.370 17 V HA 0.321 4.439 4.120 -0.003 0.000 0.283 17 V C 0.205 176.349 176.094 0.084 0.000 1.023 17 V CA -0.662 61.599 62.300 -0.065 0.000 0.857 17 V CB 2.014 33.688 31.823 -0.248 0.000 0.985 17 V HN 0.419 nan 8.190 nan 0.000 0.443 18 V N 6.359 126.351 119.914 0.129 0.000 2.350 18 V HA 0.569 4.687 4.120 -0.003 0.000 0.276 18 V C 0.077 176.218 176.094 0.078 0.000 1.028 18 V CA -0.358 62.002 62.300 0.099 0.000 0.860 18 V CB 1.405 33.303 31.823 0.125 0.000 0.990 18 V HN 0.765 nan 8.190 nan 0.000 0.453 19 V N 2.039 121.958 119.914 0.009 0.000 3.074 19 V HA 1.165 5.283 4.120 -0.003 0.000 0.314 19 V C 0.069 175.867 176.094 -0.495 0.000 1.117 19 V CA -0.131 62.071 62.300 -0.163 0.000 1.014 19 V CB 1.637 33.407 31.823 -0.089 0.000 1.057 19 V HN 1.422 nan 8.190 nan 0.000 0.438 20 G N 0.709 108.971 108.800 -0.898 0.000 2.353 20 G HA2 0.301 4.259 3.960 -0.003 0.000 0.308 20 G HA3 0.301 4.259 3.960 -0.003 0.000 0.308 20 G C -1.611 173.196 174.900 -0.155 0.000 1.418 20 G CA -0.623 44.022 45.100 -0.758 0.000 0.966 20 G HN 0.944 nan 8.290 nan 0.000 0.638 21 D N -0.202 120.293 120.400 0.158 0.000 2.364 21 D HA 0.447 5.086 4.640 -0.003 0.000 0.236 21 D C 1.413 177.842 176.300 0.215 0.000 1.221 21 D CA 1.275 55.465 54.000 0.317 0.000 0.891 21 D CB 0.460 41.486 40.800 0.377 0.000 1.190 21 D HN 0.812 nan 8.370 nan 0.000 0.449 22 G N -0.718 108.229 108.800 0.246 0.000 2.321 22 G HA2 0.348 4.306 3.960 -0.003 0.000 0.237 22 G HA3 0.348 4.306 3.960 -0.003 0.000 0.237 22 G C 1.081 176.113 174.900 0.221 0.000 1.282 22 G CA 0.048 45.296 45.100 0.247 0.000 0.886 22 G HN 0.815 nan 8.290 nan 0.000 0.528 23 G N -0.004 108.849 108.800 0.087 0.000 2.162 23 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.260 23 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.260 23 G C 1.260 176.105 174.900 -0.092 0.000 0.976 23 G CA 0.959 45.960 45.100 -0.164 0.000 0.655 23 G HN 2.002 nan 8.290 nan 0.000 0.533 24 V N -2.360 117.548 119.914 -0.011 0.000 3.217 24 V HA 0.506 4.624 4.120 -0.003 0.000 0.264 24 V C 1.927 177.998 176.094 -0.038 0.000 1.135 24 V CA 1.639 63.944 62.300 0.007 0.000 1.142 24 V CB -0.262 31.590 31.823 0.049 0.000 0.754 24 V HN 2.279 nan 8.190 nan 0.000 0.484 25 G N 0.183 108.940 108.800 -0.071 0.000 2.141 25 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.164 25 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.164 25 G C 0.512 175.399 174.900 -0.020 0.000 1.009 25 G CA 0.282 45.353 45.100 -0.048 0.000 0.677 25 G HN 0.482 nan 8.290 nan 0.000 0.508 26 K N 0.389 120.777 120.400 -0.021 0.000 2.026 26 K HA -0.018 4.300 4.320 -0.003 0.000 0.208 26 K C 2.584 179.217 176.600 0.055 0.000 1.048 26 K CA 1.683 57.981 56.287 0.017 0.000 0.929 26 K CB -0.207 32.303 32.500 0.017 0.000 0.713 26 K HN 0.304 nan 8.250 nan 0.000 0.439 27 S N 0.924 116.636 115.700 0.021 0.000 2.368 27 S HA -0.096 4.372 4.470 -0.003 0.000 0.224 27 S C 2.160 176.764 174.600 0.006 0.000 1.029 27 S CA 1.077 59.288 58.200 0.018 0.000 0.988 27 S CB -0.193 63.003 63.200 -0.007 0.000 0.838 27 S HN 0.420 nan 8.310 nan 0.000 0.462 28 A N 1.607 124.427 122.820 0.000 0.000 1.908 28 A HA -0.049 4.269 4.320 -0.003 0.000 0.218 28 A C 2.110 179.760 177.584 0.109 0.000 1.181 28 A CA 1.222 53.285 52.037 0.043 0.000 0.627 28 A CB -0.774 18.283 19.000 0.095 0.000 0.818 28 A HN 0.448 nan 8.150 nan 0.000 0.445 29 L N -0.878 120.414 121.223 0.115 0.000 2.017 29 L HA -0.166 4.172 4.340 -0.003 0.000 0.208 29 L C 2.830 179.861 176.870 0.270 0.000 1.073 29 L CA 1.816 56.760 54.840 0.173 0.000 0.745 29 L CB -0.941 41.196 42.059 0.129 0.000 0.894 29 L HN 0.352 nan 8.230 nan 0.000 0.432 30 T N 0.133 114.831 114.554 0.241 0.000 2.708 30 T HA -0.142 4.206 4.350 -0.003 0.000 0.266 30 T C 1.908 176.681 174.700 0.121 0.000 1.037 30 T CA 1.379 63.604 62.100 0.208 0.000 1.146 30 T CB -0.209 68.743 68.868 0.139 0.000 0.865 30 T HN 0.189 nan 8.240 nan 0.000 0.435 31 I N 0.811 121.379 120.570 -0.002 0.000 2.315 31 I HA -0.163 4.005 4.170 -0.003 0.000 0.248 31 I C 2.940 179.075 176.117 0.029 0.000 1.117 31 I CA 0.991 62.257 61.300 -0.056 0.000 1.404 31 I CB -0.354 37.593 38.000 -0.088 0.000 1.071 31 I HN 0.168 nan 8.210 nan 0.000 0.419 32 Q N 0.252 120.103 119.800 0.085 0.000 2.061 32 Q HA -0.240 4.098 4.340 -0.003 0.000 0.204 32 Q C 2.234 178.278 176.000 0.073 0.000 0.984 32 Q CA 1.955 57.812 55.803 0.090 0.000 0.846 32 Q CB -0.521 28.289 28.738 0.120 0.000 0.902 32 Q HN 0.525 nan 8.270 nan 0.000 0.421 33 F N -0.289 119.598 119.950 -0.105 0.000 2.126 33 F HA -0.259 4.268 4.527 -0.001 0.000 0.299 33 F C 1.710 177.252 175.800 -0.430 0.000 1.096 33 F CA 1.198 59.008 58.000 -0.316 0.000 1.255 33 F CB -0.037 38.598 39.000 -0.608 0.000 0.997 33 F HN -0.005 nan 8.300 nan 0.000 0.479 34 F N -0.130 119.620 119.950 -0.333 0.000 2.262 34 F HA -0.023 4.501 4.527 -0.004 0.000 0.292 34 F C 2.268 177.914 175.800 -0.256 0.000 1.081 34 F CA 1.087 58.857 58.000 -0.384 0.000 1.355 34 F CB -0.412 38.372 39.000 -0.360 0.000 1.069 34 F HN -0.105 nan 8.300 nan 0.000 0.506 35 Q N -0.403 119.387 119.800 -0.017 0.000 2.317 35 Q HA 0.095 4.433 4.340 -0.003 0.000 0.220 35 Q C 0.109 176.089 176.000 -0.034 0.000 0.873 35 Q CA 0.040 55.826 55.803 -0.030 0.000 0.936 35 Q CB 0.554 29.274 28.738 -0.030 0.000 1.105 35 Q HN 0.201 nan 8.270 nan 0.000 0.520 36 K N 0.709 121.091 120.400 -0.032 0.000 3.160 36 K HA -0.185 4.133 4.320 -0.003 0.000 0.280 36 K C -0.195 176.414 176.600 0.015 0.000 1.154 36 K CA 0.789 57.068 56.287 -0.014 0.000 0.822 36 K CB -2.173 30.306 32.500 -0.035 0.000 1.239 36 K HN 0.433 nan 8.250 nan 0.000 0.489 37 I N -3.128 117.461 120.570 0.030 0.000 2.740 37 I HA 0.635 4.803 4.170 -0.003 0.000 0.303 37 I C -0.167 176.026 176.117 0.126 0.000 1.044 37 I CA -1.334 60.001 61.300 0.059 0.000 1.064 37 I CB 1.398 39.411 38.000 0.022 0.000 1.249 37 I HN -0.118 nan 8.210 nan 0.000 0.433 38 F N 5.922 125.861 119.950 -0.019 0.000 2.410 38 F HA 0.593 5.118 4.527 -0.004 0.000 0.349 38 F C -0.234 175.556 175.800 -0.017 0.000 1.117 38 F CA -1.072 56.917 58.000 -0.019 0.000 1.104 38 F CB 1.427 40.415 39.000 -0.019 0.000 1.122 38 F HN 0.398 nan 8.300 nan 0.000 0.483 39 V N 3.748 123.341 119.914 -0.535 0.000 2.385 39 V HA 0.300 4.418 4.120 -0.003 0.000 0.269 39 V C 0.330 175.819 176.094 -1.008 0.000 1.043 39 V CA -0.351 61.617 62.300 -0.553 0.000 0.906 39 V CB 0.881 32.534 31.823 -0.284 0.000 0.995 39 V HN 0.804 nan 8.190 nan 0.000 0.467 40 D N 2.301 122.263 120.400 -0.730 0.000 2.348 40 D HA 0.059 4.697 4.640 -0.003 0.000 0.211 40 D C 0.500 176.659 176.300 -0.234 0.000 0.998 40 D CA 0.337 53.996 54.000 -0.570 0.000 0.873 40 D CB 0.249 40.934 40.800 -0.193 0.000 0.925 40 D HN 0.749 nan 8.370 nan 0.000 0.524 41 E N -0.647 119.445 120.200 -0.179 0.000 2.250 41 E HA 0.240 4.588 4.350 -0.003 0.000 0.265 41 E C -1.144 175.463 176.600 0.012 0.000 1.033 41 E CA -0.914 55.462 56.400 -0.041 0.000 0.888 41 E CB 1.544 31.232 29.700 -0.021 0.000 1.151 41 E HN 0.204 nan 8.360 nan 0.000 0.412 42 Y N 1.972 122.245 120.300 -0.045 0.000 2.593 42 Y HA 0.148 4.696 4.550 -0.003 0.000 0.331 42 Y C -0.946 174.948 175.900 -0.010 0.000 0.986 42 Y CA -0.747 57.341 58.100 -0.019 0.000 1.262 42 Y CB 0.555 39.019 38.460 0.006 0.000 1.098 42 Y HN 0.368 nan 8.280 nan 0.000 0.506 43 D N 8.601 129.148 120.400 0.246 0.000 2.440 43 D HA 0.210 4.848 4.640 -0.003 0.000 0.239 43 D C -2.556 173.848 176.300 0.173 0.000 1.084 43 D CA -1.213 52.883 54.000 0.159 0.000 0.843 43 D CB 1.846 42.685 40.800 0.064 0.000 1.097 43 D HN 0.385 nan 8.370 nan 0.000 0.531 44 P HA 0.079 nan 4.420 nan 0.000 0.271 44 P C -0.178 177.155 177.300 0.055 0.000 1.216 44 P CA -0.185 63.029 63.100 0.190 0.000 0.776 44 P CB 0.940 32.751 31.700 0.185 0.000 0.881 45 T N 2.703 117.273 114.554 0.027 0.000 2.909 45 T HA 0.332 4.680 4.350 -0.003 0.000 0.286 45 T C 1.554 176.137 174.700 -0.195 0.000 1.002 45 T CA -0.347 61.717 62.100 -0.060 0.000 1.074 45 T CB 0.930 69.784 68.868 -0.023 0.000 0.984 45 T HN 0.266 nan 8.240 nan 0.000 0.495 46 I N 0.367 120.762 120.570 -0.292 0.000 2.681 46 I HA 0.258 4.426 4.170 -0.003 0.000 0.247 46 I C 0.559 176.519 176.117 -0.261 0.000 1.091 46 I CA 0.321 61.352 61.300 -0.449 0.000 1.442 46 I CB 0.423 38.099 38.000 -0.540 0.000 1.219 46 I HN 0.520 nan 8.210 nan 0.000 0.451 47 E N 0.464 120.509 120.200 -0.259 0.000 2.481 47 E HA 0.272 4.620 4.350 -0.003 0.000 0.301 47 E C -1.953 174.449 176.600 -0.330 0.000 0.948 47 E CA -0.393 55.794 56.400 -0.356 0.000 0.804 47 E CB 1.315 30.599 29.700 -0.695 0.000 1.265 47 E HN 0.039 nan 8.360 nan 0.000 0.406 48 D N 1.710 121.931 120.400 -0.299 0.000 2.645 48 D HA 0.575 5.213 4.640 -0.003 0.000 0.228 48 D C -1.099 174.936 176.300 -0.442 0.000 1.148 48 D CA -0.537 53.236 54.000 -0.378 0.000 0.860 48 D CB 2.007 42.620 40.800 -0.313 0.000 1.548 48 D HN 0.425 nan 8.370 nan 0.000 0.460 49 S N 0.295 115.610 115.700 -0.641 0.000 2.548 49 S HA 0.744 5.212 4.470 -0.003 0.000 0.286 49 S C -1.356 172.729 174.600 -0.859 0.000 1.098 49 S CA -0.749 57.144 58.200 -0.511 0.000 0.930 49 S CB 1.409 64.455 63.200 -0.257 0.000 1.070 49 S HN 0.400 nan 8.310 nan 0.000 0.480 50 Y N 0.216 120.339 120.300 -0.294 0.000 2.457 50 Y HA 0.666 5.214 4.550 -0.003 0.000 0.343 50 Y C 0.106 175.842 175.900 -0.273 0.000 0.994 50 Y CA -0.876 56.880 58.100 -0.573 0.000 1.031 50 Y CB 2.037 39.608 38.460 -1.482 0.000 1.246 50 Y HN 0.846 nan 8.280 nan 0.000 0.449 51 R N 3.684 124.210 120.500 0.043 0.000 2.599 51 R HA 0.685 5.023 4.340 -0.003 0.000 0.295 51 R C -1.584 174.951 176.300 0.390 0.000 0.963 51 R CA -0.803 55.447 56.100 0.251 0.000 0.883 51 R CB 1.391 31.779 30.300 0.148 0.000 1.171 51 R HN 0.859 nan 8.270 nan 0.000 0.450 52 K N 2.308 122.946 120.400 0.397 0.000 2.508 52 K HA 0.313 4.631 4.320 -0.003 0.000 0.260 52 K C -1.273 175.464 176.600 0.227 0.000 0.949 52 K CA -0.933 55.507 56.287 0.256 0.000 0.834 52 K CB 1.827 34.378 32.500 0.086 0.000 1.365 52 K HN 0.604 nan 8.250 nan 0.000 0.437 53 H N 0.904 119.955 119.070 -0.031 0.000 2.723 53 H HA 0.200 4.755 4.556 -0.002 0.000 0.294 53 H C -0.724 174.488 175.328 -0.193 0.000 1.079 53 H CA -0.280 55.716 56.048 -0.087 0.000 1.411 53 H CB 1.742 31.431 29.762 -0.122 0.000 1.439 53 H HN 0.564 nan 8.280 nan 0.000 0.474 54 T N 2.498 116.997 114.554 -0.092 0.000 2.901 54 T HA 0.178 4.526 4.350 -0.003 0.000 0.293 54 T C -0.906 173.674 174.700 -0.200 0.000 1.084 54 T CA -0.800 61.209 62.100 -0.150 0.000 1.008 54 T CB 2.054 70.891 68.868 -0.051 0.000 1.170 54 T HN 0.585 nan 8.240 nan 0.000 0.509 55 E N 1.761 121.828 120.200 -0.221 0.000 2.151 55 E HA 0.640 4.988 4.350 -0.003 0.000 0.275 55 E C -1.214 175.282 176.600 -0.173 0.000 0.936 55 E CA -0.338 55.952 56.400 -0.184 0.000 0.777 55 E CB 0.588 30.174 29.700 -0.190 0.000 1.108 55 E HN 0.463 nan 8.360 nan 0.000 0.401 56 I N 3.655 124.156 120.570 -0.116 0.000 2.478 56 I HA 0.238 4.406 4.170 -0.003 0.000 0.287 56 I C -0.736 175.339 176.117 -0.070 0.000 1.042 56 I CA -0.751 60.445 61.300 -0.173 0.000 1.067 56 I CB 1.981 39.876 38.000 -0.176 0.000 1.233 56 I HN 0.494 nan 8.210 nan 0.000 0.431 57 D N 4.456 124.813 120.400 -0.073 0.000 2.708 57 D HA -0.243 4.395 4.640 -0.003 0.000 0.236 57 D C 0.219 176.526 176.300 0.011 0.000 1.146 57 D CA 1.160 55.145 54.000 -0.025 0.000 0.662 57 D CB -1.229 39.561 40.800 -0.016 0.000 1.059 57 D HN 0.931 nan 8.370 nan 0.000 0.428 58 N N -1.422 117.288 118.700 0.018 0.000 2.708 58 N HA -0.283 4.455 4.740 -0.003 0.000 0.251 58 N C -0.587 174.995 175.510 0.120 0.000 1.123 58 N CA 1.131 54.220 53.050 0.065 0.000 0.739 58 N CB -0.664 37.855 38.487 0.053 0.000 1.113 58 N HN 0.560 nan 8.380 nan 0.000 0.561 59 Q N -0.437 119.435 119.800 0.120 0.000 2.331 59 Q HA 0.315 4.654 4.340 -0.003 0.000 0.267 59 Q C -0.765 175.383 176.000 0.248 0.000 1.006 59 Q CA -0.772 55.141 55.803 0.183 0.000 0.818 59 Q CB 0.969 29.788 28.738 0.134 0.000 1.276 59 Q HN 0.179 nan 8.270 nan 0.000 0.450 60 W N 1.876 123.190 121.300 0.023 0.000 2.264 60 W HA 0.339 4.997 4.660 -0.003 0.000 0.331 60 W C 0.164 176.704 176.519 0.035 0.000 1.364 60 W CA 0.260 57.618 57.345 0.022 0.000 1.253 60 W CB 0.467 29.933 29.460 0.010 0.000 1.215 60 W HN 0.612 nan 8.180 nan 0.000 0.561 61 A N 4.449 127.377 122.820 0.180 0.000 2.549 61 A HA 0.727 5.045 4.320 -0.003 0.000 0.297 61 A C -1.295 176.310 177.584 0.035 0.000 1.061 61 A CA -0.914 51.218 52.037 0.158 0.000 0.690 61 A CB 0.959 20.172 19.000 0.355 0.000 1.287 61 A HN 0.471 nan 8.150 nan 0.000 0.402 62 I N 2.036 122.576 120.570 -0.050 0.000 2.325 62 I HA 0.247 4.415 4.170 -0.003 0.000 0.291 62 I C -0.958 175.213 176.117 0.089 0.000 1.019 62 I CA -0.524 60.721 61.300 -0.093 0.000 1.302 62 I CB 1.039 38.914 38.000 -0.208 0.000 1.401 62 I HN 0.374 nan 8.210 nan 0.000 0.485 63 L N 6.383 127.707 121.223 0.168 0.000 2.282 63 L HA 0.340 4.679 4.340 -0.003 0.000 0.288 63 L C -0.134 176.893 176.870 0.263 0.000 1.033 63 L CA -0.059 54.936 54.840 0.257 0.000 0.807 63 L CB 0.909 43.150 42.059 0.303 0.000 1.209 63 L HN 0.429 nan 8.230 nan 0.000 0.423 64 D N 2.851 123.385 120.400 0.224 0.000 2.427 64 D HA 0.291 4.929 4.640 -0.003 0.000 0.226 64 D C -0.951 175.474 176.300 0.209 0.000 1.076 64 D CA -0.258 53.855 54.000 0.189 0.000 0.849 64 D CB 1.238 42.104 40.800 0.111 0.000 1.052 64 D HN 0.132 nan 8.370 nan 0.000 0.515 65 V N 4.871 124.952 119.914 0.278 0.000 2.385 65 V HA 0.255 4.373 4.120 -0.003 0.000 0.269 65 V C 0.080 176.281 176.094 0.178 0.000 1.043 65 V CA -0.679 61.796 62.300 0.292 0.000 0.906 65 V CB 1.053 33.148 31.823 0.452 0.000 0.995 65 V HN 0.398 nan 8.190 nan 0.000 0.467 66 L N 4.843 126.144 121.223 0.130 0.000 2.255 66 L HA 0.422 4.760 4.340 -0.003 0.000 0.289 66 L C 0.043 176.965 176.870 0.087 0.000 1.046 66 L CA 0.111 54.980 54.840 0.048 0.000 0.816 66 L CB 0.963 43.039 42.059 0.028 0.000 1.197 66 L HN 0.565 nan 8.230 nan 0.000 0.427 67 D N 2.183 122.624 120.400 0.069 0.000 2.359 67 D HA 0.308 4.946 4.640 -0.003 0.000 0.230 67 D C 0.105 176.412 176.300 0.011 0.000 1.118 67 D CA -0.208 53.850 54.000 0.096 0.000 0.844 67 D CB 0.858 41.770 40.800 0.187 0.000 1.059 67 D HN 0.581 nan 8.370 nan 0.000 0.493 68 T N 0.433 115.011 114.554 0.039 0.000 2.912 68 T HA 0.715 5.063 4.350 -0.003 0.000 0.280 68 T C 0.352 175.084 174.700 0.054 0.000 0.989 68 T CA -0.996 61.126 62.100 0.037 0.000 0.995 68 T CB 1.361 70.300 68.868 0.119 0.000 1.077 68 T HN 0.355 nan 8.240 nan 0.000 0.531 69 A N 0.348 123.215 122.820 0.078 0.000 2.409 69 A HA 0.573 4.891 4.320 -0.003 0.000 0.262 69 A C 1.467 179.175 177.584 0.208 0.000 1.113 69 A CA -0.197 51.916 52.037 0.126 0.000 0.790 69 A CB -0.248 18.844 19.000 0.154 0.000 1.046 69 A HN 1.144 nan 8.150 nan 0.000 0.496 70 G N 1.310 110.235 108.800 0.207 0.000 2.494 70 G HA2 0.051 4.009 3.960 -0.003 0.000 0.216 70 G HA3 0.051 4.009 3.960 -0.003 0.000 0.216 70 G C 0.624 175.689 174.900 0.275 0.000 1.140 70 G CA 0.040 45.285 45.100 0.243 0.000 0.801 70 G HN 0.799 nan 8.290 nan 0.000 0.536 71 Q N 0.776 120.751 119.800 0.292 0.000 2.289 71 Q HA 0.123 4.461 4.340 -0.003 0.000 0.273 71 Q C 0.668 176.785 176.000 0.196 0.000 1.029 71 Q CA -0.306 55.650 55.803 0.255 0.000 0.896 71 Q CB 1.067 29.994 28.738 0.315 0.000 1.182 71 Q HN 0.142 nan 8.270 nan 0.000 0.385 72 E N 2.326 122.580 120.200 0.091 0.000 2.265 72 E HA -0.243 4.105 4.350 -0.003 0.000 0.196 72 E C 1.438 178.012 176.600 -0.042 0.000 0.996 72 E CA 0.790 57.202 56.400 0.019 0.000 0.832 72 E CB 0.107 29.785 29.700 -0.038 0.000 0.756 72 E HN 0.730 nan 8.360 nan 0.000 0.491 73 E N -0.272 119.851 120.200 -0.129 0.000 2.147 73 E HA -0.195 4.153 4.350 -0.003 0.000 0.199 73 E C 0.674 176.989 176.600 -0.476 0.000 1.005 73 E CA 1.031 57.201 56.400 -0.384 0.000 0.810 73 E CB -0.088 29.218 29.700 -0.657 0.000 0.736 73 E HN 0.239 nan 8.360 nan 0.000 0.460 74 F N 0.097 120.081 119.950 0.057 0.000 2.684 74 F HA 0.153 4.679 4.527 -0.003 0.000 0.298 74 F C 1.992 177.840 175.800 0.080 0.000 1.120 74 F CA 0.044 58.087 58.000 0.071 0.000 1.332 74 F CB 0.579 39.630 39.000 0.085 0.000 0.986 74 F HN 0.024 nan 8.300 nan 0.000 0.524 75 S N 0.114 115.904 115.700 0.151 0.000 2.399 75 S HA -0.190 4.278 4.470 -0.003 0.000 0.231 75 S C 2.279 176.942 174.600 0.104 0.000 1.022 75 S CA 0.912 59.183 58.200 0.119 0.000 0.983 75 S CB -0.425 62.794 63.200 0.032 0.000 0.803 75 S HN 0.305 nan 8.310 nan 0.000 0.480 76 A N 2.085 124.956 122.820 0.085 0.000 1.873 76 A HA 0.084 4.402 4.320 -0.003 0.000 0.215 76 A C 2.330 179.962 177.584 0.081 0.000 1.186 76 A CA 1.721 53.793 52.037 0.059 0.000 0.616 76 A CB -0.797 18.225 19.000 0.036 0.000 0.823 76 A HN 0.543 nan 8.150 nan 0.000 0.442 77 M N -1.090 118.596 119.600 0.142 0.000 2.117 77 M HA -0.126 4.352 4.480 -0.003 0.000 0.262 77 M C 2.279 178.735 176.300 0.259 0.000 1.065 77 M CA 1.924 57.326 55.300 0.169 0.000 1.114 77 M CB -0.350 32.420 32.600 0.284 0.000 1.361 77 M HN 0.483 nan 8.290 nan 0.000 0.408 78 R N 0.572 121.252 120.500 0.299 0.000 2.096 78 R HA -0.261 4.077 4.340 -0.003 0.000 0.240 78 R C 2.104 178.555 176.300 0.251 0.000 1.139 78 R CA 2.308 58.599 56.100 0.318 0.000 0.952 78 R CB -0.374 30.085 30.300 0.266 0.000 0.854 78 R HN 0.509 nan 8.270 nan 0.000 0.436 79 E N -0.360 119.929 120.200 0.149 0.000 2.118 79 E HA -0.242 4.106 4.350 -0.003 0.000 0.195 79 E C 1.952 178.588 176.600 0.059 0.000 0.992 79 E CA 1.359 57.812 56.400 0.089 0.000 0.804 79 E CB 0.113 29.832 29.700 0.031 0.000 0.741 79 E HN 0.381 nan 8.360 nan 0.000 0.458 80 Q N -0.492 119.306 119.800 -0.003 0.000 2.119 80 Q HA -0.166 4.172 4.340 -0.003 0.000 0.201 80 Q C 1.968 177.886 176.000 -0.137 0.000 0.972 80 Q CA 1.410 57.143 55.803 -0.116 0.000 0.847 80 Q CB -0.492 28.110 28.738 -0.226 0.000 0.903 80 Q HN 0.555 nan 8.270 nan 0.000 0.433 81 Y N 0.065 120.405 120.300 0.068 0.000 2.242 81 Y HA -0.081 4.467 4.550 -0.003 0.000 0.291 81 Y C 2.398 178.362 175.900 0.107 0.000 1.137 81 Y CA 0.738 58.881 58.100 0.071 0.000 1.181 81 Y CB -0.266 38.233 38.460 0.065 0.000 0.989 81 Y HN 0.045 nan 8.280 nan 0.000 0.527 82 M N -0.421 119.357 119.600 0.298 0.000 2.279 82 M HA -0.225 4.253 4.480 -0.003 0.000 0.264 82 M C 2.001 178.478 176.300 0.295 0.000 1.062 82 M CA 1.543 57.065 55.300 0.369 0.000 1.099 82 M CB -0.270 32.533 32.600 0.339 0.000 1.394 82 M HN 0.174 nan 8.290 nan 0.000 0.426 83 R N -0.200 120.388 120.500 0.147 0.000 2.159 83 R HA -0.121 4.218 4.340 -0.003 0.000 0.237 83 R C 2.174 178.523 176.300 0.081 0.000 1.131 83 R CA 1.865 58.010 56.100 0.075 0.000 0.982 83 R CB -0.736 29.576 30.300 0.020 0.000 0.868 83 R HN 0.509 nan 8.270 nan 0.000 0.453 84 T N -2.247 112.366 114.554 0.099 0.000 3.113 84 T HA 0.070 4.418 4.350 -0.003 0.000 0.256 84 T C 1.034 175.784 174.700 0.083 0.000 1.131 84 T CA 0.189 62.340 62.100 0.086 0.000 1.074 84 T CB 0.167 69.090 68.868 0.090 0.000 0.944 84 T HN 0.182 nan 8.240 nan 0.000 0.516 85 G N 0.575 109.412 108.800 0.063 0.000 2.441 85 G HA2 0.307 4.265 3.960 -0.003 0.000 0.243 85 G HA3 0.307 4.265 3.960 -0.003 0.000 0.243 85 G C 0.083 175.061 174.900 0.129 0.000 1.281 85 G CA -0.477 44.564 45.100 -0.098 0.000 0.854 85 G HN 0.236 nan 8.290 nan 0.000 0.560 86 D N 0.729 121.199 120.400 0.117 0.000 2.366 86 D HA 0.160 4.798 4.640 -0.003 0.000 0.205 86 D C 1.227 177.604 176.300 0.129 0.000 1.022 86 D CA 0.990 55.134 54.000 0.239 0.000 0.868 86 D CB 1.037 41.962 40.800 0.208 0.000 0.953 86 D HN 0.575 nan 8.370 nan 0.000 0.514 87 G N -0.220 108.584 108.800 0.006 0.000 2.646 87 G HA2 0.496 4.454 3.960 -0.003 0.000 0.291 87 G HA3 0.496 4.454 3.960 -0.003 0.000 0.291 87 G C -1.831 172.922 174.900 -0.245 0.000 1.445 87 G CA -0.727 44.375 45.100 0.004 0.000 0.814 87 G HN -0.081 nan 8.290 nan 0.000 0.495 88 F N -0.404 119.639 119.950 0.156 0.000 2.565 88 F HA 0.619 5.144 4.527 -0.003 0.000 0.313 88 F C 0.069 175.878 175.800 0.015 0.000 1.091 88 F CA -0.810 57.251 58.000 0.103 0.000 0.915 88 F CB 2.468 41.545 39.000 0.128 0.000 1.208 88 F HN 0.155 nan 8.300 nan 0.000 0.453 89 L N 4.366 125.665 121.223 0.126 0.000 2.272 89 L HA 0.511 4.849 4.340 -0.003 0.000 0.289 89 L C -0.575 176.314 176.870 0.032 0.000 1.032 89 L CA -0.530 54.305 54.840 -0.009 0.000 0.810 89 L CB 1.266 43.208 42.059 -0.195 0.000 1.205 89 L HN 0.508 nan 8.230 nan 0.000 0.422 90 I N 4.447 125.040 120.570 0.039 0.000 2.297 90 I HA 0.243 4.411 4.170 -0.003 0.000 0.291 90 I C -0.278 175.848 176.117 0.015 0.000 1.033 90 I CA -0.514 60.789 61.300 0.005 0.000 1.253 90 I CB 1.301 39.359 38.000 0.096 0.000 1.396 90 I HN 0.240 nan 8.210 nan 0.000 0.476 91 V N 7.537 127.413 119.914 -0.064 0.000 2.435 91 V HA 0.394 4.512 4.120 -0.003 0.000 0.290 91 V C -0.444 175.700 176.094 0.083 0.000 1.030 91 V CA -0.622 61.651 62.300 -0.044 0.000 0.881 91 V CB 1.187 32.950 31.823 -0.100 0.000 0.983 91 V HN 0.600 nan 8.190 nan 0.000 0.445 92 Y N 1.861 122.190 120.300 0.047 0.000 2.630 92 Y HA 0.830 5.379 4.550 -0.003 0.000 0.337 92 Y C 0.006 175.947 175.900 0.069 0.000 1.051 92 Y CA -1.366 56.796 58.100 0.104 0.000 1.121 92 Y CB 1.752 40.352 38.460 0.234 0.000 1.299 92 Y HN 0.471 nan 8.280 nan 0.000 0.498 93 S N 0.757 116.573 115.700 0.194 0.000 2.451 93 S HA 0.334 4.802 4.470 -0.003 0.000 0.301 93 S C 0.707 175.403 174.600 0.161 0.000 1.116 93 S CA -0.286 57.950 58.200 0.059 0.000 1.093 93 S CB 0.958 64.204 63.200 0.077 0.000 1.017 93 S HN 1.244 nan 8.310 nan 0.000 0.482 94 V N 2.959 122.888 119.914 0.026 0.000 3.241 94 V HA 0.023 4.141 4.120 -0.003 0.000 0.269 94 V C 1.769 177.903 176.094 0.067 0.000 1.151 94 V CA 1.880 64.227 62.300 0.077 0.000 1.158 94 V CB -1.769 30.052 31.823 -0.003 0.000 0.764 94 V HN 0.985 nan 8.190 nan 0.000 0.508 95 T N -3.569 111.025 114.554 0.067 0.000 3.107 95 T HA 0.127 4.475 4.350 -0.003 0.000 0.249 95 T C 0.509 175.261 174.700 0.087 0.000 1.096 95 T CA 0.562 62.700 62.100 0.065 0.000 1.012 95 T CB -0.100 68.802 68.868 0.056 0.000 0.977 95 T HN 0.515 nan 8.240 nan 0.000 0.527 96 D N 0.749 121.224 120.400 0.124 0.000 2.420 96 D HA 0.339 4.977 4.640 -0.003 0.000 0.255 96 D C 0.804 177.194 176.300 0.149 0.000 1.185 96 D CA -0.572 53.508 54.000 0.134 0.000 0.904 96 D CB 1.362 42.254 40.800 0.154 0.000 1.102 96 D HN 0.040 nan 8.370 nan 0.000 0.534 97 K N 1.601 122.065 120.400 0.106 0.000 2.097 97 K HA -0.099 4.219 4.320 -0.003 0.000 0.206 97 K C 1.774 178.418 176.600 0.074 0.000 1.049 97 K CA 1.169 57.520 56.287 0.107 0.000 0.933 97 K CB 0.158 32.701 32.500 0.072 0.000 0.717 97 K HN 0.420 nan 8.250 nan 0.000 0.442 98 A N 1.553 124.379 122.820 0.011 0.000 1.902 98 A HA -0.199 4.119 4.320 -0.003 0.000 0.217 98 A C 2.219 179.677 177.584 -0.210 0.000 1.181 98 A CA 2.181 54.123 52.037 -0.158 0.000 0.623 98 A CB -0.694 18.254 19.000 -0.086 0.000 0.818 98 A HN 0.421 nan 8.150 nan 0.000 0.443 99 S N -1.254 114.491 115.700 0.075 0.000 2.382 99 S HA -0.182 4.286 4.470 -0.003 0.000 0.228 99 S C 1.808 176.550 174.600 0.236 0.000 1.027 99 S CA 1.526 59.865 58.200 0.232 0.000 0.991 99 S CB -0.646 62.731 63.200 0.296 0.000 0.823 99 S HN 0.534 nan 8.310 nan 0.000 0.469 100 F N 2.538 122.458 119.950 -0.050 0.000 2.163 100 F HA 0.183 4.708 4.527 -0.003 0.000 0.297 100 F C 2.225 177.913 175.800 -0.185 0.000 1.094 100 F CA 1.309 59.114 58.000 -0.324 0.000 1.290 100 F CB -0.527 38.212 39.000 -0.435 0.000 1.017 100 F HN 0.215 nan 8.300 nan 0.000 0.483 101 E N -1.032 119.051 120.200 -0.196 0.000 2.204 101 E HA -0.236 4.112 4.350 -0.003 0.000 0.195 101 E C 1.435 177.946 176.600 -0.148 0.000 0.990 101 E CA 1.498 57.743 56.400 -0.257 0.000 0.821 101 E CB -0.365 29.196 29.700 -0.230 0.000 0.750 101 E HN 0.649 nan 8.360 nan 0.000 0.477 102 H N -0.887 118.195 119.070 0.021 0.000 2.539 102 H HA 0.058 4.612 4.556 -0.003 0.000 0.267 102 H C 1.800 177.233 175.328 0.174 0.000 0.982 102 H CA -0.443 55.656 56.048 0.084 0.000 1.146 102 H CB 0.520 30.388 29.762 0.177 0.000 1.382 102 H HN -0.037 nan 8.280 nan 0.000 0.577 103 V N 0.874 120.893 119.914 0.175 0.000 2.332 103 V HA -0.302 3.816 4.120 -0.003 0.000 0.248 103 V C 2.098 178.271 176.094 0.131 0.000 1.055 103 V CA 2.310 64.715 62.300 0.176 0.000 1.038 103 V CB -0.297 31.523 31.823 -0.005 0.000 0.651 103 V HN 0.517 nan 8.190 nan 0.000 0.450 104 D N -0.188 120.254 120.400 0.071 0.000 2.104 104 D HA -0.235 4.403 4.640 -0.003 0.000 0.194 104 D C 2.389 178.701 176.300 0.020 0.000 0.994 104 D CA 1.304 55.349 54.000 0.074 0.000 0.830 104 D CB -0.208 40.652 40.800 0.101 0.000 0.959 104 D HN 0.113 nan 8.370 nan 0.000 0.452 105 R N -0.209 120.282 120.500 -0.016 0.000 2.091 105 R HA -0.154 4.184 4.340 -0.003 0.000 0.238 105 R C 2.232 178.390 176.300 -0.237 0.000 1.136 105 R CA 1.304 57.311 56.100 -0.155 0.000 0.959 105 R CB -1.015 29.129 30.300 -0.259 0.000 0.856 105 R HN 0.332 nan 8.270 nan 0.000 0.437 106 F N -0.008 119.923 119.950 -0.033 0.000 2.146 106 F HA -0.179 4.346 4.527 -0.003 0.000 0.298 106 F C 2.766 178.476 175.800 -0.148 0.000 1.096 106 F CA 1.709 59.666 58.000 -0.071 0.000 1.275 106 F CB -0.634 38.358 39.000 -0.013 0.000 1.008 106 F HN 0.274 nan 8.300 nan 0.000 0.480 107 H N 0.805 119.818 119.070 -0.095 0.000 2.290 107 H HA -0.180 4.374 4.556 -0.003 0.000 0.298 107 H C 2.040 177.226 175.328 -0.236 0.000 1.087 107 H CA 2.233 58.109 56.048 -0.286 0.000 1.291 107 H CB -0.243 29.090 29.762 -0.714 0.000 1.369 107 H HN 0.345 nan 8.280 nan 0.000 0.492 108 Q N -0.086 119.632 119.800 -0.136 0.000 2.061 108 Q HA -0.166 4.172 4.340 -0.003 0.000 0.204 108 Q C 2.600 178.482 176.000 -0.197 0.000 0.984 108 Q CA 1.503 57.222 55.803 -0.140 0.000 0.846 108 Q CB -0.134 28.565 28.738 -0.064 0.000 0.902 108 Q HN 0.309 nan 8.270 nan 0.000 0.421 109 L N 0.799 121.905 121.223 -0.196 0.000 2.017 109 L HA -0.178 4.160 4.340 -0.003 0.000 0.208 109 L C 2.025 178.739 176.870 -0.259 0.000 1.073 109 L CA 1.583 56.305 54.840 -0.197 0.000 0.745 109 L CB -0.410 41.540 42.059 -0.182 0.000 0.894 109 L HN 0.183 nan 8.230 nan 0.000 0.432 110 I N -1.011 119.337 120.570 -0.370 0.000 2.163 110 I HA -0.355 3.813 4.170 -0.003 0.000 0.243 110 I C 2.389 178.236 176.117 -0.449 0.000 1.085 110 I CA 1.509 62.460 61.300 -0.582 0.000 1.347 110 I CB -0.380 37.149 38.000 -0.784 0.000 1.044 110 I HN 0.258 nan 8.210 nan 0.000 0.408 111 L N 0.010 121.004 121.223 -0.382 0.000 2.083 111 L HA -0.207 4.131 4.340 -0.003 0.000 0.209 111 L C 2.763 179.516 176.870 -0.195 0.000 1.083 111 L CA 1.298 55.974 54.840 -0.272 0.000 0.752 111 L CB -0.631 41.270 42.059 -0.263 0.000 0.899 111 L HN 0.260 nan 8.230 nan 0.000 0.433 112 R N 0.101 120.492 120.500 -0.181 0.000 2.073 112 R HA -0.138 4.200 4.340 -0.003 0.000 0.234 112 R C 2.247 178.469 176.300 -0.130 0.000 1.134 112 R CA 1.446 57.468 56.100 -0.130 0.000 0.952 112 R CB -0.196 30.036 30.300 -0.113 0.000 0.850 112 R HN 0.098 nan 8.270 nan 0.000 0.433 113 V N 1.353 121.170 119.914 -0.163 0.000 2.407 113 V HA -0.199 3.919 4.120 -0.003 0.000 0.248 113 V C 1.937 177.940 176.094 -0.152 0.000 1.055 113 V CA 1.676 63.894 62.300 -0.136 0.000 1.049 113 V CB -0.250 31.496 31.823 -0.129 0.000 0.662 113 V HN 0.276 nan 8.190 nan 0.000 0.455 114 K N -0.759 119.494 120.400 -0.246 0.000 2.400 114 K HA 0.058 4.376 4.320 -0.003 0.000 0.194 114 K C 0.724 177.236 176.600 -0.147 0.000 1.033 114 K CA 0.439 56.553 56.287 -0.288 0.000 1.021 114 K CB -0.423 31.659 32.500 -0.696 0.000 0.808 114 K HN 0.496 nan 8.250 nan 0.000 0.505 115 D N 1.089 121.421 120.400 -0.114 0.000 2.705 115 D HA -0.163 4.475 4.640 -0.003 0.000 0.240 115 D C -0.979 175.309 176.300 -0.020 0.000 1.137 115 D CA 0.583 54.549 54.000 -0.056 0.000 0.677 115 D CB -0.282 40.497 40.800 -0.035 0.000 1.049 115 D HN -0.010 nan 8.370 nan 0.000 0.427 116 R N -0.296 120.192 120.500 -0.020 0.000 2.771 116 R HA 0.343 4.681 4.340 -0.003 0.000 0.274 116 R C 1.003 177.325 176.300 0.036 0.000 0.987 116 R CA -0.662 55.465 56.100 0.046 0.000 0.908 116 R CB 0.828 31.214 30.300 0.144 0.000 1.213 116 R HN 0.127 nan 8.270 nan 0.000 0.468 117 E N 0.394 120.630 120.200 0.060 0.000 2.285 117 E HA -0.033 4.315 4.350 -0.003 0.000 0.194 117 E C 0.094 176.746 176.600 0.086 0.000 0.997 117 E CA 0.768 57.205 56.400 0.061 0.000 0.845 117 E CB 0.388 30.126 29.700 0.064 0.000 0.782 117 E HN 0.568 nan 8.360 nan 0.000 0.491 118 S N -0.851 114.919 115.700 0.117 0.000 2.570 118 S HA 0.621 5.089 4.470 -0.003 0.000 0.270 118 S C -1.142 173.606 174.600 0.247 0.000 1.149 118 S CA -1.020 57.270 58.200 0.150 0.000 0.837 118 S CB 1.802 65.082 63.200 0.133 0.000 1.124 118 S HN 0.103 nan 8.310 nan 0.000 0.465 119 F N 0.601 120.579 119.950 0.046 0.000 2.688 119 F HA 0.586 5.111 4.527 -0.003 0.000 0.308 119 F C -2.897 172.971 175.800 0.113 0.000 1.117 119 F CA -1.527 56.521 58.000 0.079 0.000 0.976 119 F CB 1.793 40.840 39.000 0.079 0.000 1.291 119 F HN 0.497 nan 8.300 nan 0.000 0.439 120 P HA 0.210 nan 4.420 nan 0.000 0.261 120 P C -1.075 176.306 177.300 0.136 0.000 1.183 120 P CA 0.424 63.437 63.100 -0.145 0.000 0.761 120 P CB 0.188 31.703 31.700 -0.307 0.000 0.785 121 M N 1.510 121.194 119.600 0.140 0.000 2.562 121 M HA 0.564 5.042 4.480 -0.003 0.000 0.281 121 M C -1.947 174.423 176.300 0.118 0.000 1.195 121 M CA -0.771 54.645 55.300 0.193 0.000 0.888 121 M CB 1.772 34.527 32.600 0.259 0.000 1.731 121 M HN -0.033 nan 8.290 nan 0.000 0.493 122 I N 2.278 122.900 120.570 0.086 0.000 2.582 122 I HA 0.470 4.638 4.170 -0.003 0.000 0.292 122 I C -1.398 174.761 176.117 0.070 0.000 1.066 122 I CA -1.067 60.264 61.300 0.051 0.000 1.053 122 I CB 2.475 40.450 38.000 -0.041 0.000 1.241 122 I HN 0.688 nan 8.210 nan 0.000 0.421 123 L N 7.591 128.893 121.223 0.133 0.000 2.281 123 L HA 0.443 4.781 4.340 -0.003 0.000 0.285 123 L C -0.690 176.205 176.870 0.042 0.000 1.074 123 L CA 0.001 54.961 54.840 0.201 0.000 0.817 123 L CB 1.146 43.446 42.059 0.401 0.000 1.168 123 L HN 0.298 nan 8.230 nan 0.000 0.434 124 V N 5.616 125.507 119.914 -0.039 0.000 2.378 124 V HA 0.632 4.750 4.120 -0.003 0.000 0.288 124 V C 0.262 176.101 176.094 -0.425 0.000 1.016 124 V CA -0.590 61.558 62.300 -0.254 0.000 0.840 124 V CB 1.195 32.867 31.823 -0.252 0.000 0.994 124 V HN 0.922 nan 8.190 nan 0.000 0.431 125 A N 4.247 126.715 122.820 -0.586 0.000 2.366 125 A HA 0.585 4.903 4.320 -0.003 0.000 0.322 125 A C 0.025 177.304 177.584 -0.509 0.000 1.397 125 A CA -0.266 51.261 52.037 -0.850 0.000 0.984 125 A CB -0.177 18.532 19.000 -0.485 0.000 1.149 125 A HN 0.772 nan 8.150 nan 0.000 0.540 126 N N 1.274 119.708 118.700 -0.443 0.000 2.458 126 N HA 0.343 5.081 4.740 -0.003 0.000 0.271 126 N C 0.028 175.432 175.510 -0.175 0.000 1.210 126 N CA -0.117 52.783 53.050 -0.250 0.000 0.978 126 N CB 0.375 38.753 38.487 -0.181 0.000 1.206 126 N HN 0.527 nan 8.380 nan 0.000 0.536 127 K N -0.867 119.459 120.400 -0.124 0.000 3.291 127 K HA -0.128 4.190 4.320 -0.003 0.000 0.290 127 K C 0.735 177.279 176.600 -0.092 0.000 1.235 127 K CA 0.733 56.967 56.287 -0.089 0.000 0.848 127 K CB -2.446 30.027 32.500 -0.045 0.000 1.295 127 K HN 0.432 nan 8.250 nan 0.000 0.497 128 V N -1.230 118.617 119.914 -0.111 0.000 3.241 128 V HA -0.186 3.932 4.120 -0.003 0.000 0.269 128 V C 2.039 178.078 176.094 -0.092 0.000 1.151 128 V CA 1.896 64.140 62.300 -0.093 0.000 1.158 128 V CB -0.352 31.413 31.823 -0.096 0.000 0.764 128 V HN 0.399 nan 8.190 nan 0.000 0.508 129 D N 1.134 121.467 120.400 -0.112 0.000 2.269 129 D HA -0.138 4.500 4.640 -0.003 0.000 0.208 129 D C 1.297 177.526 176.300 -0.120 0.000 0.963 129 D CA 0.632 54.557 54.000 -0.124 0.000 0.864 129 D CB -0.207 40.497 40.800 -0.160 0.000 0.936 129 D HN 0.536 nan 8.370 nan 0.000 0.505 130 L N 1.264 122.432 121.223 -0.092 0.000 2.533 130 L HA 0.193 4.531 4.340 -0.003 0.000 0.239 130 L C 1.885 178.719 176.870 -0.060 0.000 1.376 130 L CA -0.432 54.364 54.840 -0.073 0.000 1.240 130 L CB -0.129 41.913 42.059 -0.030 0.000 1.487 130 L HN -0.126 nan 8.230 nan 0.000 0.419 131 M N -1.168 118.369 119.600 -0.105 0.000 2.149 131 M HA -0.213 4.265 4.480 -0.003 0.000 0.261 131 M C 1.753 178.084 176.300 0.052 0.000 1.064 131 M CA 1.910 57.178 55.300 -0.053 0.000 1.102 131 M CB -0.624 31.926 32.600 -0.083 0.000 1.369 131 M HN 0.566 nan 8.290 nan 0.000 0.408 132 H N -0.114 118.951 119.070 -0.007 0.000 2.491 132 H HA 0.028 4.582 4.556 -0.003 0.000 0.290 132 H C 1.638 176.967 175.328 0.003 0.000 1.050 132 H CA 0.504 56.551 56.048 -0.002 0.000 1.309 132 H CB 0.140 29.903 29.762 0.001 0.000 1.392 132 H HN 0.343 nan 8.280 nan 0.000 0.554 133 L N 0.468 121.758 121.223 0.111 0.000 2.693 133 L HA 0.134 4.472 4.340 -0.003 0.000 0.235 133 L C 0.777 177.675 176.870 0.047 0.000 1.127 133 L CA -0.190 54.692 54.840 0.071 0.000 0.914 133 L CB 0.308 42.403 42.059 0.060 0.000 1.193 133 L HN 0.053 nan 8.230 nan 0.000 0.502 134 R N 1.678 122.201 120.500 0.038 0.000 2.421 134 R HA 0.015 4.353 4.340 -0.003 0.000 0.305 134 R C 0.720 177.030 176.300 0.016 0.000 1.039 134 R CA 0.369 56.480 56.100 0.020 0.000 1.003 134 R CB 0.565 30.870 30.300 0.008 0.000 0.959 134 R HN 0.112 nan 8.270 nan 0.000 0.427 135 K N 2.843 123.249 120.400 0.010 0.000 2.399 135 K HA 0.119 4.437 4.320 -0.003 0.000 0.196 135 K C -0.177 176.398 176.600 -0.042 0.000 1.117 135 K CA 0.170 56.456 56.287 -0.001 0.000 0.965 135 K CB 0.983 33.494 32.500 0.017 0.000 0.983 135 K HN 0.309 nan 8.250 nan 0.000 0.531 136 V N 3.804 123.674 119.914 -0.073 0.000 2.370 136 V HA 0.101 4.220 4.120 -0.003 0.000 0.279 136 V C 0.515 176.531 176.094 -0.131 0.000 1.029 136 V CA -0.732 61.444 62.300 -0.207 0.000 0.870 136 V CB 0.976 32.566 31.823 -0.388 0.000 0.984 136 V HN 0.308 nan 8.190 nan 0.000 0.451 137 T N 1.991 116.465 114.554 -0.133 0.000 2.828 137 T HA 0.263 4.611 4.350 -0.003 0.000 0.290 137 T C 1.166 175.833 174.700 -0.055 0.000 1.019 137 T CA -0.263 61.796 62.100 -0.068 0.000 1.031 137 T CB 1.133 69.967 68.868 -0.056 0.000 1.001 137 T HN 0.620 nan 8.240 nan 0.000 0.531 138 R N 0.699 121.196 120.500 -0.005 0.000 2.103 138 R HA -0.157 4.181 4.340 -0.003 0.000 0.242 138 R C 1.566 177.789 176.300 -0.128 0.000 1.142 138 R CA 2.226 58.337 56.100 0.019 0.000 0.960 138 R CB -0.768 29.569 30.300 0.062 0.000 0.858 138 R HN 0.754 nan 8.270 nan 0.000 0.439 139 D N 0.142 120.484 120.400 -0.096 0.000 2.117 139 D HA -0.166 4.472 4.640 -0.003 0.000 0.197 139 D C 1.998 178.223 176.300 -0.126 0.000 0.987 139 D CA 1.476 55.409 54.000 -0.110 0.000 0.829 139 D CB -0.211 40.551 40.800 -0.064 0.000 0.961 139 D HN 0.468 nan 8.370 nan 0.000 0.460 140 Q N -0.105 119.632 119.800 -0.105 0.000 2.119 140 Q HA -0.019 4.319 4.340 -0.003 0.000 0.201 140 Q C 2.301 178.302 176.000 0.001 0.000 0.972 140 Q CA 1.276 57.051 55.803 -0.047 0.000 0.847 140 Q CB -0.258 28.427 28.738 -0.088 0.000 0.903 140 Q HN 0.279 nan 8.270 nan 0.000 0.433 141 G N 1.438 110.145 108.800 -0.154 0.000 2.421 141 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.216 141 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.216 141 G C 1.509 176.127 174.900 -0.470 0.000 1.171 141 G CA 1.111 46.170 45.100 -0.069 0.000 0.775 141 G HN 0.124 nan 8.290 nan 0.000 0.543 142 K N 0.904 120.813 120.400 -0.819 0.000 2.057 142 K HA -0.055 4.263 4.320 -0.003 0.000 0.207 142 K C 2.298 178.753 176.600 -0.243 0.000 1.049 142 K CA 1.777 57.667 56.287 -0.663 0.000 0.931 142 K CB -0.429 31.792 32.500 -0.465 0.000 0.714 142 K HN 0.480 nan 8.250 nan 0.000 0.440 143 E N -0.504 119.601 120.200 -0.160 0.000 2.077 143 E HA -0.239 4.109 4.350 -0.003 0.000 0.193 143 E C 1.918 178.457 176.600 -0.102 0.000 0.989 143 E CA 1.488 57.829 56.400 -0.099 0.000 0.800 143 E CB -0.155 29.505 29.700 -0.067 0.000 0.746 143 E HN 0.295 nan 8.360 nan 0.000 0.452 144 M N 0.867 120.445 119.600 -0.037 0.000 2.086 144 M HA -0.118 4.360 4.480 -0.003 0.000 0.261 144 M C 2.061 178.331 176.300 -0.050 0.000 1.067 144 M CA 2.099 57.356 55.300 -0.072 0.000 1.116 144 M CB -0.347 32.291 32.600 0.065 0.000 1.348 144 M HN 0.174 nan 8.290 nan 0.000 0.407 145 A N -1.187 121.683 122.820 0.083 0.000 1.877 145 A HA -0.146 4.172 4.320 -0.003 0.000 0.216 145 A C 2.200 179.821 177.584 0.063 0.000 1.186 145 A CA 2.292 54.430 52.037 0.168 0.000 0.620 145 A CB -1.447 17.700 19.000 0.245 0.000 0.822 145 A HN 0.586 nan 8.150 nan 0.000 0.443 146 T N -0.346 114.197 114.554 -0.018 0.000 2.788 146 T HA -0.145 4.203 4.350 -0.003 0.000 0.268 146 T C 1.916 176.554 174.700 -0.102 0.000 1.044 146 T CA 1.616 63.692 62.100 -0.040 0.000 1.139 146 T CB -0.192 68.644 68.868 -0.053 0.000 0.867 146 T HN 0.599 nan 8.240 nan 0.000 0.454 147 K N 0.127 120.389 120.400 -0.229 0.000 2.113 147 K HA -0.147 4.171 4.320 -0.003 0.000 0.208 147 K C 1.164 177.510 176.600 -0.423 0.000 1.047 147 K CA 1.460 57.508 56.287 -0.398 0.000 0.928 147 K CB -0.122 31.992 32.500 -0.644 0.000 0.716 147 K HN 0.420 nan 8.250 nan 0.000 0.446 148 Y N -0.190 120.043 120.300 -0.112 0.000 2.457 148 Y HA 0.165 4.714 4.550 -0.003 0.000 0.263 148 Y C 0.363 176.265 175.900 0.003 0.000 1.164 148 Y CA -0.181 57.837 58.100 -0.138 0.000 1.274 148 Y CB -0.033 38.218 38.460 -0.347 0.000 1.097 148 Y HN 0.179 nan 8.280 nan 0.000 0.523 149 N N 1.009 119.774 118.700 0.108 0.000 2.754 149 N HA -0.203 4.535 4.740 -0.003 0.000 0.248 149 N C -0.714 174.875 175.510 0.132 0.000 1.093 149 N CA 0.879 53.989 53.050 0.101 0.000 0.699 149 N CB -1.455 37.088 38.487 0.094 0.000 1.016 149 N HN 0.604 nan 8.380 nan 0.000 0.552 150 I N -3.716 116.951 120.570 0.160 0.000 2.740 150 I HA 0.799 4.967 4.170 -0.003 0.000 0.303 150 I C -2.201 174.007 176.117 0.152 0.000 1.044 150 I CA -2.402 58.997 61.300 0.164 0.000 1.064 150 I CB 2.016 40.145 38.000 0.214 0.000 1.249 150 I HN -0.227 nan 8.210 nan 0.000 0.433 151 P HA 0.146 nan 4.420 nan 0.000 0.272 151 P C -1.718 175.696 177.300 0.189 0.000 1.240 151 P CA 0.260 63.434 63.100 0.124 0.000 0.791 151 P CB 0.195 31.933 31.700 0.063 0.000 0.978 152 Y N 1.528 121.854 120.300 0.043 0.000 2.406 152 Y HA 0.716 5.265 4.550 -0.003 0.000 0.340 152 Y C -1.277 174.629 175.900 0.009 0.000 0.975 152 Y CA -0.964 57.167 58.100 0.051 0.000 1.056 152 Y CB 1.158 39.662 38.460 0.074 0.000 1.210 152 Y HN 0.306 nan 8.280 nan 0.000 0.448 153 I N 4.916 125.077 120.570 -0.682 0.000 2.802 153 I HA 0.400 4.568 4.170 -0.003 0.000 0.298 153 I C -1.563 174.128 176.117 -0.710 0.000 1.176 153 I CA -0.607 60.352 61.300 -0.568 0.000 1.025 153 I CB 2.159 39.984 38.000 -0.291 0.000 1.243 153 I HN 0.711 nan 8.210 nan 0.000 0.424 154 E N 4.382 124.296 120.200 -0.477 0.000 2.179 154 E HA 0.491 4.839 4.350 -0.003 0.000 0.275 154 E C -1.043 175.407 176.600 -0.250 0.000 0.945 154 E CA -0.622 55.564 56.400 -0.357 0.000 0.792 154 E CB 2.065 31.634 29.700 -0.218 0.000 1.125 154 E HN 0.637 nan 8.360 nan 0.000 0.397 155 T N -1.120 113.292 114.554 -0.238 0.000 2.901 155 T HA 0.624 4.972 4.350 -0.003 0.000 0.293 155 T C -0.496 174.110 174.700 -0.157 0.000 1.084 155 T CA -0.917 61.072 62.100 -0.186 0.000 1.008 155 T CB 1.890 70.642 68.868 -0.193 0.000 1.170 155 T HN 0.255 nan 8.240 nan 0.000 0.509 156 S N -0.809 114.811 115.700 -0.133 0.000 2.572 156 S HA 0.629 5.097 4.470 -0.003 0.000 0.274 156 S C 0.649 175.175 174.600 -0.123 0.000 1.150 156 S CA -0.172 57.946 58.200 -0.138 0.000 0.944 156 S CB 1.195 64.298 63.200 -0.161 0.000 1.071 156 S HN 1.240 nan 8.310 nan 0.000 0.479 157 A N 3.846 126.605 122.820 -0.101 0.000 2.132 157 A HA 0.296 4.614 4.320 -0.003 0.000 0.213 157 A C 0.976 178.415 177.584 -0.243 0.000 1.154 157 A CA 0.336 52.363 52.037 -0.017 0.000 0.753 157 A CB -0.190 18.923 19.000 0.188 0.000 0.826 157 A HN 0.712 nan 8.150 nan 0.000 0.469 158 K N 1.023 121.012 120.400 -0.685 0.000 2.355 158 K HA 0.121 4.439 4.320 -0.003 0.000 0.270 158 K C -1.087 175.201 176.600 -0.521 0.000 1.003 158 K CA -0.240 55.303 56.287 -1.239 0.000 0.957 158 K CB 0.204 32.073 32.500 -1.053 0.000 0.939 158 K HN 0.227 nan 8.250 nan 0.000 0.482 159 D N 3.679 123.854 120.400 -0.375 0.000 2.389 159 D HA 0.097 4.735 4.640 -0.003 0.000 0.247 159 D C -2.086 174.128 176.300 -0.145 0.000 1.128 159 D CA -0.807 53.097 54.000 -0.159 0.000 0.884 159 D CB 0.656 41.422 40.800 -0.057 0.000 1.194 159 D HN 0.281 nan 8.370 nan 0.000 0.441 160 P HA 0.227 nan 4.420 nan 0.000 0.281 160 P C -2.696 174.545 177.300 -0.099 0.000 1.252 160 P CA -1.401 61.650 63.100 -0.081 0.000 0.778 160 P CB 0.613 32.277 31.700 -0.061 0.000 0.895 161 P HA 0.139 nan 4.420 nan 0.000 0.271 161 P C -0.794 176.463 177.300 -0.072 0.000 1.218 161 P CA -0.330 62.720 63.100 -0.083 0.000 0.780 161 P CB 0.692 32.369 31.700 -0.039 0.000 0.901 162 L N 3.288 124.460 121.223 -0.085 0.000 2.313 162 L HA 0.423 4.761 4.340 -0.003 0.000 0.283 162 L C 0.444 177.263 176.870 -0.086 0.000 1.013 162 L CA 0.022 54.813 54.840 -0.082 0.000 0.816 162 L CB 0.142 42.144 42.059 -0.096 0.000 1.236 162 L HN 0.339 nan 8.230 nan 0.000 0.419 163 N N 2.478 121.132 118.700 -0.076 0.000 2.708 163 N HA -0.208 4.530 4.740 -0.003 0.000 0.251 163 N C 1.027 176.475 175.510 -0.103 0.000 1.123 163 N CA 1.123 54.118 53.050 -0.092 0.000 0.739 163 N CB -1.281 37.132 38.487 -0.125 0.000 1.113 163 N HN 0.456 nan 8.380 nan 0.000 0.561 164 V N 0.515 120.396 119.914 -0.056 0.000 2.229 164 V HA -0.207 3.911 4.120 -0.003 0.000 0.243 164 V C 1.954 178.044 176.094 -0.007 0.000 1.042 164 V CA 2.126 64.423 62.300 -0.006 0.000 1.000 164 V CB -0.229 31.641 31.823 0.078 0.000 0.637 164 V HN 0.259 nan 8.190 nan 0.000 0.446 165 D N -0.099 120.305 120.400 0.007 0.000 2.123 165 D HA -0.207 4.431 4.640 -0.003 0.000 0.196 165 D C 2.115 178.163 176.300 -0.420 0.000 0.992 165 D CA 1.556 55.474 54.000 -0.137 0.000 0.833 165 D CB -0.231 40.553 40.800 -0.026 0.000 0.954 165 D HN 0.436 nan 8.370 nan 0.000 0.455 166 K N 0.469 120.770 120.400 -0.165 0.000 2.063 166 K HA -0.143 4.175 4.320 -0.003 0.000 0.208 166 K C 1.980 178.486 176.600 -0.156 0.000 1.048 166 K CA 1.575 57.810 56.287 -0.087 0.000 0.928 166 K CB -0.033 32.440 32.500 -0.045 0.000 0.713 166 K HN -0.022 nan 8.250 nan 0.000 0.442 167 T N 0.580 114.987 114.554 -0.245 0.000 2.684 167 T HA -0.140 4.208 4.350 -0.003 0.000 0.267 167 T C 1.551 175.991 174.700 -0.432 0.000 1.036 167 T CA 1.807 63.693 62.100 -0.356 0.000 1.148 167 T CB -0.391 68.191 68.868 -0.478 0.000 0.863 167 T HN 0.192 nan 8.240 nan 0.000 0.436 168 F N 0.843 120.494 119.950 -0.499 0.000 2.134 168 F HA -0.051 4.475 4.527 -0.002 0.000 0.299 168 F C 2.447 178.079 175.800 -0.280 0.000 1.097 168 F CA 1.301 58.968 58.000 -0.554 0.000 1.264 168 F CB -0.607 37.656 39.000 -1.230 0.000 1.001 168 F HN 0.373 nan 8.300 nan 0.000 0.479 169 H N -0.809 118.235 119.070 -0.043 0.000 2.321 169 H HA -0.170 4.384 4.556 -0.004 0.000 0.300 169 H C 1.708 176.990 175.328 -0.075 0.000 1.087 169 H CA 1.034 57.066 56.048 -0.028 0.000 1.319 169 H CB -0.137 29.628 29.762 0.005 0.000 1.379 169 H HN 0.114 nan 8.280 nan 0.000 0.501 170 D N 0.631 121.048 120.400 0.029 0.000 2.144 170 D HA -0.129 4.509 4.640 -0.003 0.000 0.199 170 D C 2.160 178.417 176.300 -0.071 0.000 0.984 170 D CA 0.497 54.477 54.000 -0.033 0.000 0.834 170 D CB -0.289 40.477 40.800 -0.057 0.000 0.955 170 D HN 0.177 nan 8.370 nan 0.000 0.465 171 L N 0.540 121.701 121.223 -0.103 0.000 2.046 171 L HA -0.135 4.203 4.340 -0.003 0.000 0.208 171 L C 2.201 178.983 176.870 -0.147 0.000 1.077 171 L CA 1.265 56.038 54.840 -0.111 0.000 0.747 171 L CB -0.492 41.495 42.059 -0.120 0.000 0.896 171 L HN -0.122 nan 8.230 nan 0.000 0.432 172 V N -0.209 119.606 119.914 -0.166 0.000 2.343 172 V HA -0.300 3.818 4.120 -0.003 0.000 0.247 172 V C 2.717 178.642 176.094 -0.281 0.000 1.051 172 V CA 2.052 64.144 62.300 -0.347 0.000 1.036 172 V CB -0.629 31.012 31.823 -0.303 0.000 0.654 172 V HN 0.452 nan 8.190 nan 0.000 0.451 173 R N -0.449 119.963 120.500 -0.145 0.000 2.083 173 R HA -0.150 4.188 4.340 -0.003 0.000 0.237 173 R C 2.227 178.472 176.300 -0.091 0.000 1.137 173 R CA 1.614 57.657 56.100 -0.095 0.000 0.951 173 R CB -0.663 29.607 30.300 -0.050 0.000 0.851 173 R HN 0.403 nan 8.270 nan 0.000 0.434 174 V N 1.247 121.107 119.914 -0.091 0.000 2.343 174 V HA -0.250 3.868 4.120 -0.003 0.000 0.247 174 V C 2.210 178.242 176.094 -0.104 0.000 1.051 174 V CA 1.807 64.061 62.300 -0.077 0.000 1.036 174 V CB -0.401 31.386 31.823 -0.060 0.000 0.654 174 V HN 0.287 nan 8.190 nan 0.000 0.451 175 I N -0.479 119.999 120.570 -0.153 0.000 2.226 175 I HA -0.246 3.922 4.170 -0.003 0.000 0.245 175 I C 2.717 178.779 176.117 -0.092 0.000 1.100 175 I CA 1.606 62.812 61.300 -0.157 0.000 1.374 175 I CB -0.427 37.448 38.000 -0.209 0.000 1.057 175 I HN 0.190 nan 8.210 nan 0.000 0.413 176 R N 0.213 120.648 120.500 -0.108 0.000 2.148 176 R HA -0.136 4.202 4.340 -0.003 0.000 0.227 176 R C 2.257 178.547 176.300 -0.015 0.000 1.103 176 R CA 0.804 56.886 56.100 -0.030 0.000 0.983 176 R CB -0.167 30.110 30.300 -0.039 0.000 0.874 176 R HN 0.420 nan 8.270 nan 0.000 0.451 177 Q N 0.813 120.594 119.800 -0.033 0.000 2.224 177 Q HA -0.116 4.222 4.340 -0.003 0.000 0.203 177 Q C 0.510 176.503 176.000 -0.013 0.000 0.970 177 Q CA 1.211 57.002 55.803 -0.019 0.000 0.865 177 Q CB 0.171 28.896 28.738 -0.022 0.000 0.922 177 Q HN 0.503 nan 8.270 nan 0.000 0.445 178 Q N 0.000 119.786 119.800 -0.023 0.000 2.315 178 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 178 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 178 Q CB 0.000 28.714 28.738 -0.041 0.000 1.108 178 Q HN 0.000 nan 8.270 nan 0.000 0.481