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 3iyr_1_B DATA FIRST_RESID 2 DATA SEQUENCE APVLENRRAR HDYEILETYE AGIALKGTEV KSLRAGKVDF TGSFARFEDG DATA SEQUENCE ELYLENLYIA PYEKGSYANV DPRRKRKLLL HKHELRRLLG KVEQKGLTLV DATA SEQUENCE PLKIYFNERG YAKVLLGLAR GKKAYEKRRE DKKEAVRRAL EEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.658 177.584 0.123 0.000 1.274 2 A CA 0.000 52.076 52.037 0.065 0.000 0.836 2 A CB 0.000 19.033 19.000 0.055 0.000 0.831 3 P HA 0.089 nan 4.420 nan 0.000 0.234 3 P C -0.150 177.357 177.300 0.345 0.000 1.167 3 P CA 0.946 64.228 63.100 0.303 0.000 0.763 3 P CB 0.185 31.984 31.700 0.165 0.000 0.835 4 V N 0.313 120.352 119.914 0.209 0.000 2.407 4 V HA 0.326 4.447 4.120 0.001 0.000 0.291 4 V C 0.188 176.339 176.094 0.094 0.000 1.018 4 V CA -0.352 62.052 62.300 0.173 0.000 0.842 4 V CB 1.859 33.757 31.823 0.125 0.000 0.996 4 V HN -0.091 nan 8.190 nan 0.000 0.426 5 L N 3.235 124.500 121.223 0.069 0.000 2.816 5 L HA 0.789 5.130 4.340 0.001 0.000 0.245 5 L C -0.361 176.506 176.870 -0.005 0.000 1.687 5 L CA -0.819 54.039 54.840 0.030 0.000 1.762 5 L CB 1.938 44.015 42.059 0.031 0.000 2.007 5 L HN 0.798 nan 8.230 nan 0.000 0.558 6 E N -0.757 119.430 120.200 -0.023 0.000 2.429 6 E HA 0.336 4.687 4.350 0.001 0.000 0.280 6 E C -1.885 174.658 176.600 -0.096 0.000 1.068 6 E CA -0.921 55.455 56.400 -0.040 0.000 0.837 6 E CB 1.473 31.166 29.700 -0.012 0.000 1.357 6 E HN 0.423 nan 8.360 nan 0.000 0.455 7 N N 0.399 119.049 118.700 -0.084 0.000 2.476 7 N HA 0.305 5.045 4.740 0.001 0.000 0.257 7 N C -1.246 174.313 175.510 0.082 0.000 0.970 7 N CA -0.728 52.241 53.050 -0.135 0.000 0.938 7 N CB 1.323 39.747 38.487 -0.105 0.000 1.144 7 N HN 0.208 nan 8.380 nan 0.000 0.500 8 R N 2.310 123.003 120.500 0.322 0.000 2.565 8 R HA 0.248 4.589 4.340 0.001 0.000 0.286 8 R C 0.107 176.722 176.300 0.524 0.000 1.256 8 R CA -0.342 56.030 56.100 0.452 0.000 1.238 8 R CB 0.127 30.726 30.300 0.499 0.000 1.153 8 R HN 0.656 nan 8.270 nan 0.000 0.553 9 R N 0.080 120.748 120.500 0.281 0.000 2.617 9 R HA 0.448 4.788 4.340 0.001 0.000 0.432 9 R C -0.865 175.549 176.300 0.190 0.000 1.018 9 R CA -0.450 55.771 56.100 0.203 0.000 1.077 9 R CB 0.961 31.396 30.300 0.225 0.000 1.394 9 R HN 0.338 nan 8.270 nan 0.000 0.608 10 A N 1.136 124.034 122.820 0.130 0.000 1.229 10 A HA 0.384 4.705 4.320 0.001 0.000 0.210 10 A C -0.144 177.502 177.584 0.102 0.000 1.333 10 A CA -0.569 51.553 52.037 0.141 0.000 1.261 10 A CB -0.069 18.996 19.000 0.108 0.000 0.590 10 A HN 0.423 nan 8.150 nan 0.000 0.593 11 R N 1.373 121.920 120.500 0.078 0.000 2.621 11 R HA -0.006 4.334 4.340 0.001 0.000 0.040 11 R C 0.002 176.427 176.300 0.208 0.000 0.497 11 R CA 0.990 57.172 56.100 0.137 0.000 0.761 11 R CB -0.741 29.664 30.300 0.174 0.000 0.794 11 R HN 1.671 nan 8.270 nan 0.000 0.604 12 H N -2.678 116.397 119.070 0.009 0.000 4.648 12 H HA 0.079 4.636 4.556 0.001 0.000 0.434 12 H C -0.606 174.673 175.328 -0.082 0.000 1.292 12 H CA 0.485 56.516 56.048 -0.029 0.000 1.210 12 H CB -0.794 28.953 29.762 -0.024 0.000 3.929 12 H HN 0.174 nan 8.280 nan 0.000 0.670 13 D N -0.137 120.023 120.400 -0.400 0.000 1.367 13 D HA 0.115 4.756 4.640 0.001 0.000 0.758 13 D C -0.824 174.958 176.300 -0.864 0.000 0.713 13 D CA 0.856 54.477 54.000 -0.632 0.000 1.249 13 D CB 0.474 40.847 40.800 -0.711 0.000 1.531 13 D HN 0.186 nan 8.370 nan 0.000 0.449 14 Y N -0.356 119.868 120.300 -0.127 0.000 2.725 14 Y HA 0.633 5.184 4.550 0.001 0.000 0.333 14 Y C -0.910 174.962 175.900 -0.047 0.000 1.242 14 Y CA -1.011 57.048 58.100 -0.067 0.000 1.059 14 Y CB 1.699 40.124 38.460 -0.058 0.000 1.306 14 Y HN -0.153 nan 8.280 nan 0.000 0.454 15 E N 0.357 120.645 120.200 0.148 0.000 2.416 15 E HA 0.497 4.848 4.350 0.001 0.000 0.280 15 E C -1.595 175.047 176.600 0.069 0.000 1.055 15 E CA -0.844 55.610 56.400 0.091 0.000 0.825 15 E CB 1.371 31.105 29.700 0.056 0.000 1.312 15 E HN 0.534 nan 8.360 nan 0.000 0.452 16 I N 0.684 121.280 120.570 0.043 0.000 2.872 16 I HA 0.148 4.318 4.170 0.001 0.000 0.291 16 I C 0.782 176.914 176.117 0.024 0.000 1.216 16 I CA 0.053 61.370 61.300 0.028 0.000 1.424 16 I CB 0.091 38.099 38.000 0.014 0.000 1.351 16 I HN 0.603 nan 8.210 nan 0.000 0.592 17 L N 2.085 123.323 121.223 0.026 0.000 2.537 17 L HA 0.488 4.828 4.340 0.001 0.000 0.224 17 L C 0.331 177.207 176.870 0.011 0.000 1.065 17 L CA 1.093 55.945 54.840 0.021 0.000 0.860 17 L CB -0.203 41.874 42.059 0.031 0.000 1.086 17 L HN 0.808 nan 8.230 nan 0.000 0.482 18 E N -0.799 119.414 120.200 0.022 0.000 2.366 18 E HA 0.484 4.834 4.350 0.001 0.000 0.278 18 E C -1.169 175.410 176.600 -0.034 0.000 0.923 18 E CA -0.397 55.996 56.400 -0.013 0.000 0.761 18 E CB 1.936 31.703 29.700 0.111 0.000 1.231 18 E HN 0.110 nan 8.360 nan 0.000 0.443 19 T N -0.719 113.683 114.554 -0.252 0.000 2.863 19 T HA 0.725 5.076 4.350 0.001 0.000 0.285 19 T C -0.918 173.468 174.700 -0.524 0.000 1.009 19 T CA -0.586 61.387 62.100 -0.212 0.000 0.989 19 T CB 0.872 69.651 68.868 -0.148 0.000 1.004 19 T HN 0.393 nan 8.240 nan 0.000 0.455 20 Y N -0.107 120.182 120.300 -0.019 0.000 2.728 20 Y HA 0.638 5.189 4.550 0.001 0.000 0.330 20 Y C -0.471 175.428 175.900 -0.003 0.000 1.234 20 Y CA -1.189 56.902 58.100 -0.015 0.000 1.070 20 Y CB 1.966 40.413 38.460 -0.021 0.000 1.300 20 Y HN 0.984 nan 8.280 nan 0.000 0.467 21 E N 0.792 121.105 120.200 0.189 0.000 2.383 21 E HA 0.889 5.240 4.350 0.001 0.000 0.275 21 E C -1.943 174.714 176.600 0.095 0.000 0.918 21 E CA -1.056 55.429 56.400 0.142 0.000 0.764 21 E CB 2.253 32.052 29.700 0.165 0.000 1.252 21 E HN 0.818 nan 8.360 nan 0.000 0.449 22 A N 1.716 124.571 122.820 0.058 0.000 2.459 22 A HA 0.755 5.076 4.320 0.001 0.000 0.296 22 A C 0.025 177.578 177.584 -0.052 0.000 1.039 22 A CA -0.474 51.556 52.037 -0.011 0.000 0.698 22 A CB 1.365 20.345 19.000 -0.034 0.000 1.261 22 A HN 0.954 nan 8.150 nan 0.000 0.405 23 G N 1.061 109.808 108.800 -0.090 0.000 2.380 23 G HA2 0.503 4.463 3.960 0.001 0.000 0.242 23 G HA3 0.503 4.463 3.960 0.001 0.000 0.242 23 G C 0.030 174.870 174.900 -0.101 0.000 1.298 23 G CA 0.130 45.157 45.100 -0.122 0.000 0.878 23 G HN 1.418 nan 8.290 nan 0.000 0.542 24 I N 0.438 120.950 120.570 -0.096 0.000 2.476 24 I HA 0.639 4.810 4.170 0.001 0.000 0.281 24 I C 0.387 176.481 176.117 -0.039 0.000 1.040 24 I CA -1.139 60.121 61.300 -0.067 0.000 1.094 24 I CB 1.599 39.559 38.000 -0.067 0.000 1.219 24 I HN 0.532 nan 8.210 nan 0.000 0.450 25 A N 5.764 128.571 122.820 -0.021 0.000 2.498 25 A HA 0.538 4.859 4.320 0.001 0.000 0.239 25 A C 0.462 178.058 177.584 0.021 0.000 1.068 25 A CA 0.086 52.129 52.037 0.010 0.000 0.766 25 A CB 0.438 19.444 19.000 0.010 0.000 1.003 25 A HN 1.121 nan 8.150 nan 0.000 0.497 26 L N -1.010 120.236 121.223 0.038 0.000 3.927 26 L HA 0.475 4.816 4.340 0.001 0.000 0.374 26 L C 0.046 176.941 176.870 0.042 0.000 1.168 26 L CA 0.071 54.930 54.840 0.032 0.000 1.318 26 L CB -0.906 41.166 42.059 0.022 0.000 1.640 26 L HN 0.767 nan 8.230 nan 0.000 0.634 27 K N 1.107 121.540 120.400 0.054 0.000 6.703 27 K HA -0.116 4.204 4.320 0.001 0.000 0.800 27 K C 0.921 177.566 176.600 0.074 0.000 2.378 27 K CA 0.502 56.824 56.287 0.058 0.000 1.724 27 K CB -0.732 31.797 32.500 0.048 0.000 2.267 27 K HN 0.513 nan 8.250 nan 0.000 0.261 28 G N 2.767 111.614 108.800 0.077 0.000 2.485 28 G HA2 -0.296 3.665 3.960 0.001 0.000 0.221 28 G HA3 -0.296 3.665 3.960 0.001 0.000 0.221 28 G C 1.137 176.102 174.900 0.109 0.000 1.115 28 G CA 1.380 46.531 45.100 0.085 0.000 0.751 28 G HN 0.901 nan 8.290 nan 0.000 0.567 29 T N -0.748 113.885 114.554 0.132 0.000 3.154 29 T HA -0.043 4.307 4.350 0.001 0.000 0.270 29 T C 1.453 176.256 174.700 0.172 0.000 1.193 29 T CA 1.487 63.700 62.100 0.188 0.000 1.056 29 T CB -0.216 68.762 68.868 0.184 0.000 0.848 29 T HN 0.586 nan 8.240 nan 0.000 0.584 30 E N -0.286 119.998 120.200 0.139 0.000 2.514 30 E HA 0.168 4.518 4.350 0.001 0.000 0.215 30 E C 1.771 178.467 176.600 0.159 0.000 0.946 30 E CA -0.110 56.371 56.400 0.135 0.000 1.038 30 E CB 0.354 30.113 29.700 0.099 0.000 1.069 30 E HN 0.325 nan 8.360 nan 0.000 0.503 31 V N 1.834 121.831 119.914 0.138 0.000 2.270 31 V HA -0.257 3.863 4.120 0.001 0.000 0.245 31 V C 2.332 178.394 176.094 -0.053 0.000 1.043 31 V CA 1.979 64.355 62.300 0.126 0.000 1.014 31 V CB -0.263 31.554 31.823 -0.010 0.000 0.645 31 V HN 0.077 nan 8.190 nan 0.000 0.447 32 K N 0.127 120.378 120.400 -0.249 0.000 2.147 32 K HA -0.127 4.194 4.320 0.001 0.000 0.205 32 K C 2.382 178.766 176.600 -0.359 0.000 1.049 32 K CA 1.567 57.546 56.287 -0.514 0.000 0.936 32 K CB -0.488 31.298 32.500 -1.189 0.000 0.722 32 K HN 0.344 nan 8.250 nan 0.000 0.446 33 S N 0.121 115.748 115.700 -0.121 0.000 2.356 33 S HA -0.109 4.362 4.470 0.001 0.000 0.223 33 S C 1.576 176.236 174.600 0.099 0.000 1.032 33 S CA 1.281 59.534 58.200 0.089 0.000 1.005 33 S CB -0.311 62.998 63.200 0.182 0.000 0.867 33 S HN 0.330 nan 8.310 nan 0.000 0.449 34 L N 1.833 123.154 121.223 0.165 0.000 2.072 34 L HA 0.072 4.412 4.340 0.001 0.000 0.205 34 L C 2.207 179.236 176.870 0.266 0.000 1.079 34 L CA 1.609 56.585 54.840 0.227 0.000 0.752 34 L CB -0.483 41.722 42.059 0.244 0.000 0.906 34 L HN 0.121 nan 8.230 nan 0.000 0.436 35 R N -0.471 120.149 120.500 0.200 0.000 2.091 35 R HA -0.141 4.200 4.340 0.001 0.000 0.238 35 R C 2.197 178.483 176.300 -0.023 0.000 1.136 35 R CA 1.361 57.450 56.100 -0.019 0.000 0.959 35 R CB -0.677 29.419 30.300 -0.340 0.000 0.856 35 R HN 0.534 nan 8.270 nan 0.000 0.437 36 A N -0.127 122.668 122.820 -0.043 0.000 1.841 36 A HA 0.015 4.336 4.320 0.001 0.000 0.214 36 A C 1.553 179.157 177.584 0.033 0.000 1.195 36 A CA 1.776 53.806 52.037 -0.012 0.000 0.611 36 A CB -0.224 18.769 19.000 -0.011 0.000 0.835 36 A HN 0.495 nan 8.150 nan 0.000 0.443 37 G N -1.493 107.341 108.800 0.057 0.000 4.495 37 G HA2 0.205 4.165 3.960 0.001 0.000 0.223 37 G HA3 0.205 4.165 3.960 0.001 0.000 0.223 37 G C -0.282 174.656 174.900 0.062 0.000 0.843 37 G CA -0.194 44.942 45.100 0.060 0.000 1.235 37 G HN 0.368 nan 8.290 nan 0.000 0.745 38 K N 0.142 120.583 120.400 0.069 0.000 2.090 38 K HA 0.820 5.140 4.320 0.001 0.000 0.249 38 K C 0.421 177.034 176.600 0.022 0.000 0.995 38 K CA -0.436 55.884 56.287 0.056 0.000 0.914 38 K CB 2.278 34.820 32.500 0.070 0.000 1.057 38 K HN 0.549 nan 8.250 nan 0.000 0.462 39 V N -2.652 117.245 119.914 -0.027 0.000 3.182 39 V HA 0.649 4.769 4.120 0.001 0.000 0.308 39 V C -1.410 174.525 176.094 -0.264 0.000 1.240 39 V CA -0.887 61.317 62.300 -0.160 0.000 1.063 39 V CB 2.157 33.837 31.823 -0.238 0.000 1.076 39 V HN 0.755 nan 8.190 nan 0.000 0.446 40 D N -1.069 119.042 120.400 -0.481 0.000 2.581 40 D HA 0.717 5.357 4.640 0.001 0.000 0.232 40 D C -0.879 174.932 176.300 -0.816 0.000 1.143 40 D CA -0.456 53.292 54.000 -0.421 0.000 0.881 40 D CB 2.216 42.975 40.800 -0.068 0.000 1.500 40 D HN 0.468 nan 8.370 nan 0.000 0.458 41 F N -0.767 119.218 119.950 0.058 0.000 2.974 41 F HA 0.147 4.674 4.527 0.000 0.000 0.357 41 F C 0.745 176.576 175.800 0.051 0.000 1.114 41 F CA -0.383 57.652 58.000 0.058 0.000 1.099 41 F CB 0.144 39.181 39.000 0.061 0.000 1.205 41 F HN 0.232 nan 8.300 nan 0.000 0.535 42 T N -0.467 114.192 114.554 0.174 0.000 2.932 42 T HA 0.335 4.686 4.350 0.001 0.000 0.312 42 T C 0.984 175.732 174.700 0.079 0.000 1.071 42 T CA 0.048 62.236 62.100 0.148 0.000 1.128 42 T CB 1.327 70.314 68.868 0.199 0.000 0.984 42 T HN 0.340 nan 8.240 nan 0.000 0.549 43 G N 2.794 111.625 108.800 0.052 0.000 2.605 43 G HA2 0.401 4.361 3.960 0.001 0.000 0.301 43 G HA3 0.401 4.361 3.960 0.001 0.000 0.301 43 G C 0.178 174.929 174.900 -0.249 0.000 0.881 43 G CA -0.761 44.259 45.100 -0.134 0.000 1.553 43 G HN 0.822 nan 8.290 nan 0.000 0.483 44 S N 1.022 116.570 115.700 -0.254 0.000 2.568 44 S HA 0.486 4.957 4.470 0.001 0.000 0.282 44 S C -0.312 173.950 174.600 -0.563 0.000 1.338 44 S CA 0.226 58.293 58.200 -0.221 0.000 1.045 44 S CB 0.644 63.778 63.200 -0.110 0.000 0.873 44 S HN 0.430 nan 8.310 nan 0.000 0.516 45 F N -0.224 119.753 119.950 0.045 0.000 2.790 45 F HA 0.819 5.346 4.527 0.001 0.000 0.337 45 F C 0.258 176.113 175.800 0.091 0.000 1.163 45 F CA -0.847 57.188 58.000 0.059 0.000 0.997 45 F CB 1.248 40.275 39.000 0.046 0.000 1.437 45 F HN 0.663 nan 8.300 nan 0.000 0.512 46 A N 0.787 123.828 122.820 0.368 0.000 2.609 46 A HA 0.893 5.213 4.320 0.001 0.000 0.291 46 A C -1.849 175.835 177.584 0.166 0.000 1.096 46 A CA -0.733 51.490 52.037 0.310 0.000 0.684 46 A CB 2.195 21.427 19.000 0.388 0.000 1.282 46 A HN 0.643 nan 8.150 nan 0.000 0.412 47 R N -0.124 120.343 120.500 -0.055 0.000 2.604 47 R HA 0.729 5.069 4.340 0.001 0.000 0.281 47 R C -1.474 174.610 176.300 -0.360 0.000 1.020 47 R CA -0.569 55.179 56.100 -0.587 0.000 0.899 47 R CB 1.004 31.118 30.300 -0.310 0.000 1.205 47 R HN 1.143 nan 8.270 nan 0.000 0.450 48 F N 0.977 120.961 119.950 0.057 0.000 2.916 48 F HA 0.263 4.790 4.527 0.001 0.000 0.331 48 F C -0.248 175.570 175.800 0.030 0.000 1.268 48 F CA -0.794 57.234 58.000 0.047 0.000 1.016 48 F CB -0.145 38.869 39.000 0.024 0.000 1.386 48 F HN 0.376 nan 8.300 nan 0.000 0.503 49 E N 1.594 121.851 120.200 0.096 0.000 2.323 49 E HA 0.180 4.531 4.350 0.001 0.000 0.313 49 E C -0.812 175.839 176.600 0.085 0.000 1.236 49 E CA 0.473 56.933 56.400 0.100 0.000 1.333 49 E CB 0.105 29.825 29.700 0.033 0.000 1.138 49 E HN 0.469 nan 8.360 nan 0.000 0.492 50 D N 0.044 120.510 120.400 0.110 0.000 2.570 50 D HA 0.404 5.045 4.640 0.001 0.000 0.244 50 D C 0.805 177.138 176.300 0.056 0.000 1.178 50 D CA -0.603 53.458 54.000 0.101 0.000 0.881 50 D CB 1.590 42.480 40.800 0.150 0.000 1.453 50 D HN 0.055 nan 8.370 nan 0.000 0.447 51 G N 0.582 109.403 108.800 0.036 0.000 2.426 51 G HA2 -0.005 3.955 3.960 0.001 0.000 0.214 51 G HA3 -0.005 3.955 3.960 0.001 0.000 0.214 51 G C 0.770 175.638 174.900 -0.053 0.000 1.156 51 G CA 1.016 46.111 45.100 -0.008 0.000 0.802 51 G HN 0.619 nan 8.290 nan 0.000 0.534 52 E N -1.001 119.151 120.200 -0.079 0.000 3.497 52 E HA 0.594 4.945 4.350 0.001 0.000 0.384 52 E C -0.614 175.897 176.600 -0.149 0.000 0.451 52 E CA -0.630 55.672 56.400 -0.163 0.000 2.217 52 E CB 0.301 29.832 29.700 -0.281 0.000 2.185 52 E HN 0.097 nan 8.360 nan 0.000 0.461 53 L N 0.712 121.792 121.223 -0.239 0.000 2.409 53 L HA 0.279 4.619 4.340 0.001 0.000 0.262 53 L C -1.893 174.896 176.870 -0.134 0.000 1.346 53 L CA -0.330 54.444 54.840 -0.109 0.000 0.848 53 L CB 0.466 42.468 42.059 -0.095 0.000 1.006 53 L HN 0.428 nan 8.230 nan 0.000 0.505 54 Y N 2.766 123.096 120.300 0.050 0.000 2.754 54 Y HA 0.135 4.685 4.550 0.001 0.000 0.349 54 Y C 0.721 176.655 175.900 0.056 0.000 1.179 54 Y CA 0.164 58.285 58.100 0.035 0.000 1.538 54 Y CB 0.433 38.902 38.460 0.015 0.000 1.200 54 Y HN 0.492 nan 8.280 nan 0.000 0.522 55 L N 5.153 126.475 121.223 0.164 0.000 2.453 55 L HA 0.076 4.417 4.340 0.001 0.000 0.272 55 L C -0.188 176.769 176.870 0.145 0.000 1.182 55 L CA 0.194 55.114 54.840 0.132 0.000 0.858 55 L CB 0.344 42.440 42.059 0.063 0.000 1.120 55 L HN 0.462 nan 8.230 nan 0.000 0.474 56 E N 5.866 126.149 120.200 0.137 0.000 2.155 56 E HA 0.361 4.711 4.350 0.001 0.000 0.264 56 E C -0.988 175.687 176.600 0.125 0.000 0.886 56 E CA -0.545 55.931 56.400 0.127 0.000 0.752 56 E CB 0.954 30.748 29.700 0.156 0.000 1.133 56 E HN 0.699 nan 8.360 nan 0.000 0.414 57 N N 1.386 120.132 118.700 0.077 0.000 4.312 57 N HA -0.196 4.545 4.740 0.001 0.000 0.332 57 N C -1.116 174.412 175.510 0.029 0.000 2.112 57 N CA 0.197 53.285 53.050 0.063 0.000 2.940 57 N CB -0.321 38.252 38.487 0.143 0.000 0.336 57 N HN 0.482 nan 8.380 nan 0.000 0.750 58 L N 1.659 122.878 121.223 -0.006 0.000 4.631 58 L HA 0.269 4.609 4.340 0.001 0.000 0.251 58 L C -2.008 174.804 176.870 -0.097 0.000 1.055 58 L CA -0.375 54.465 54.840 0.001 0.000 1.047 58 L CB 0.312 42.355 42.059 -0.026 0.000 1.795 58 L HN 0.518 nan 8.230 nan 0.000 0.467 59 Y N 5.883 126.174 120.300 -0.015 0.000 2.326 59 Y HA 0.493 5.043 4.550 0.001 0.000 0.337 59 Y C 1.172 177.051 175.900 -0.034 0.000 1.023 59 Y CA -0.598 57.495 58.100 -0.012 0.000 1.143 59 Y CB 1.315 39.774 38.460 -0.002 0.000 1.183 59 Y HN 0.466 nan 8.280 nan 0.000 0.485 60 I N 2.174 122.767 120.570 0.039 0.000 3.728 60 I HA 0.226 4.396 4.170 0.001 0.000 0.307 60 I C 0.891 177.067 176.117 0.098 0.000 1.276 60 I CA 0.397 61.716 61.300 0.032 0.000 1.285 60 I CB -1.368 36.624 38.000 -0.014 0.000 1.038 60 I HN 0.731 nan 8.210 nan 0.000 0.445 61 A N 1.898 124.819 122.820 0.167 0.000 2.435 61 A HA -0.075 4.246 4.320 0.001 0.000 0.686 61 A C -2.470 175.199 177.584 0.142 0.000 0.138 61 A CA -0.647 51.510 52.037 0.199 0.000 0.024 61 A CB -2.085 17.006 19.000 0.152 0.000 3.974 61 A HN 0.163 nan 8.150 nan 0.000 0.548 62 P HA 0.349 nan 4.420 nan 0.000 0.272 62 P C -0.307 177.041 177.300 0.080 0.000 1.223 62 P CA 0.172 63.327 63.100 0.091 0.000 0.784 62 P CB 0.437 32.176 31.700 0.065 0.000 0.923 63 Y N 1.417 121.642 120.300 -0.125 0.000 2.301 63 Y HA 0.222 4.773 4.550 0.002 0.000 0.328 63 Y C 0.789 176.203 175.900 -0.810 0.000 1.242 63 Y CA -0.088 57.823 58.100 -0.316 0.000 1.323 63 Y CB 0.935 39.272 38.460 -0.204 0.000 1.266 63 Y HN 0.466 nan 8.280 nan 0.000 0.527 64 E N 3.330 122.636 120.200 -1.490 0.000 2.372 64 E HA 0.385 4.735 4.350 0.001 0.000 0.279 64 E C -1.567 174.462 176.600 -0.951 0.000 0.946 64 E CA -0.925 54.817 56.400 -1.096 0.000 0.769 64 E CB 2.764 32.190 29.700 -0.457 0.000 1.230 64 E HN 0.680 nan 8.360 nan 0.000 0.442 65 K N 1.143 121.318 120.400 -0.374 0.000 2.834 65 K HA 0.267 4.587 4.320 0.001 0.000 0.226 65 K C 0.878 177.462 176.600 -0.027 0.000 1.764 65 K CA 0.177 56.394 56.287 -0.116 0.000 1.093 65 K CB 0.516 33.060 32.500 0.073 0.000 2.090 65 K HN 0.488 nan 8.250 nan 0.000 0.450 66 G N 0.240 109.085 108.800 0.075 0.000 2.882 66 G HA2 0.095 4.056 3.960 0.001 0.000 0.164 66 G HA3 0.095 4.056 3.960 0.001 0.000 0.164 66 G C 0.779 175.748 174.900 0.114 0.000 1.429 66 G CA 0.019 45.160 45.100 0.067 0.000 1.059 66 G HN 0.147 nan 8.290 nan 0.000 0.581 67 S N -1.048 114.718 115.700 0.110 0.000 2.400 67 S HA -0.000 4.470 4.470 0.001 0.000 0.232 67 S C 0.669 175.389 174.600 0.199 0.000 1.025 67 S CA 1.213 59.478 58.200 0.109 0.000 0.993 67 S CB -0.509 62.732 63.200 0.068 0.000 0.808 67 S HN 0.432 nan 8.310 nan 0.000 0.478 68 Y N -0.627 119.664 120.300 -0.016 0.000 2.855 68 Y HA -0.356 4.194 4.550 0.000 0.000 0.414 68 Y C 0.923 176.830 175.900 0.011 0.000 1.503 68 Y CA -0.027 58.070 58.100 -0.005 0.000 1.572 68 Y CB -1.084 37.371 38.460 -0.009 0.000 1.659 68 Y HN 0.110 nan 8.280 nan 0.000 0.429 69 A N 0.822 123.746 122.820 0.173 0.000 2.637 69 A HA 0.441 4.761 4.320 0.001 0.000 0.293 69 A C -0.283 177.373 177.584 0.120 0.000 1.216 69 A CA 0.123 52.213 52.037 0.088 0.000 0.956 69 A CB -0.831 18.179 19.000 0.016 0.000 1.174 69 A HN 0.537 nan 8.150 nan 0.000 0.525 70 N N -0.071 118.722 118.700 0.156 0.000 2.463 70 N HA 0.510 5.251 4.740 0.001 0.000 0.270 70 N C -0.358 175.199 175.510 0.078 0.000 1.205 70 N CA -0.305 52.819 53.050 0.122 0.000 0.974 70 N CB 1.321 39.884 38.487 0.127 0.000 1.197 70 N HN 0.213 nan 8.380 nan 0.000 0.504 71 V N -3.206 116.742 119.914 0.056 0.000 2.735 71 V HA 0.447 4.568 4.120 0.001 0.000 0.310 71 V C -0.335 175.769 176.094 0.016 0.000 1.061 71 V CA -1.260 61.061 62.300 0.035 0.000 0.913 71 V CB 1.637 33.475 31.823 0.024 0.000 1.005 71 V HN 0.663 nan 8.190 nan 0.000 0.428 72 D N 5.284 125.690 120.400 0.009 0.000 2.923 72 D HA -0.009 4.631 4.640 0.001 0.000 0.220 72 D C -1.196 175.027 176.300 -0.128 0.000 1.099 72 D CA -0.189 53.794 54.000 -0.028 0.000 0.807 72 D CB 1.265 42.063 40.800 -0.003 0.000 1.155 72 D HN 0.541 nan 8.370 nan 0.000 0.524 73 P HA -0.061 nan 4.420 nan 0.000 0.230 73 P C 0.465 177.560 177.300 -0.341 0.000 1.168 73 P CA 0.483 63.410 63.100 -0.287 0.000 0.793 73 P CB 0.012 31.527 31.700 -0.309 0.000 0.851 74 R N 1.098 121.298 120.500 -0.500 0.000 2.849 74 R HA 0.110 4.451 4.340 0.001 0.000 0.238 74 R C 0.993 177.221 176.300 -0.120 0.000 1.403 74 R CA -0.302 55.609 56.100 -0.315 0.000 1.303 74 R CB -0.883 29.231 30.300 -0.309 0.000 1.191 74 R HN 0.242 nan 8.270 nan 0.000 0.533 75 R N 0.601 121.042 120.500 -0.098 0.000 2.583 75 R HA 0.261 4.602 4.340 0.001 0.000 0.268 75 R C -0.666 175.628 176.300 -0.011 0.000 1.101 75 R CA -0.864 55.209 56.100 -0.045 0.000 1.180 75 R CB 0.671 30.946 30.300 -0.042 0.000 1.128 75 R HN -0.053 nan 8.270 nan 0.000 0.568 76 K N 1.003 121.404 120.400 0.003 0.000 2.485 76 K HA 0.043 4.364 4.320 0.001 0.000 0.277 76 K C -0.228 176.445 176.600 0.123 0.000 0.990 76 K CA 0.563 56.893 56.287 0.072 0.000 0.994 76 K CB 0.474 32.946 32.500 -0.048 0.000 0.906 76 K HN 0.491 nan 8.250 nan 0.000 0.488 77 R N 2.040 122.665 120.500 0.209 0.000 2.651 77 R HA 0.232 4.572 4.340 0.001 0.000 0.278 77 R C -0.803 175.575 176.300 0.131 0.000 1.010 77 R CA -1.000 55.183 56.100 0.138 0.000 0.896 77 R CB 1.954 32.279 30.300 0.042 0.000 1.211 77 R HN 0.406 nan 8.270 nan 0.000 0.456 78 K N 1.693 122.130 120.400 0.063 0.000 2.355 78 K HA 0.139 4.460 4.320 0.001 0.000 0.270 78 K C -0.559 175.961 176.600 -0.133 0.000 1.003 78 K CA -0.068 56.148 56.287 -0.118 0.000 0.957 78 K CB 0.451 32.913 32.500 -0.063 0.000 0.939 78 K HN 0.152 nan 8.250 nan 0.000 0.482 79 L N 3.971 125.076 121.223 -0.196 0.000 2.316 79 L HA 0.232 4.573 4.340 0.001 0.000 0.280 79 L C -0.899 175.891 176.870 -0.133 0.000 1.006 79 L CA -0.511 54.243 54.840 -0.144 0.000 0.836 79 L CB 1.181 43.153 42.059 -0.145 0.000 1.221 79 L HN 0.391 nan 8.230 nan 0.000 0.418 80 L N 5.393 126.548 121.223 -0.113 0.000 2.477 80 L HA 0.394 4.734 4.340 0.001 0.000 0.272 80 L C -0.250 176.550 176.870 -0.116 0.000 1.157 80 L CA 0.845 55.615 54.840 -0.116 0.000 0.889 80 L CB -0.037 41.948 42.059 -0.122 0.000 1.158 80 L HN 0.513 nan 8.230 nan 0.000 0.473 81 L N 3.162 124.306 121.223 -0.132 0.000 4.183 81 L HA 0.118 4.458 4.340 0.001 0.000 0.258 81 L C -0.936 175.880 176.870 -0.090 0.000 1.023 81 L CA -0.829 53.925 54.840 -0.143 0.000 1.100 81 L CB 0.597 42.607 42.059 -0.081 0.000 1.868 81 L HN 0.559 nan 8.230 nan 0.000 0.511 82 H N 4.036 123.070 119.070 -0.061 0.000 3.181 82 H HA -0.095 4.462 4.556 0.001 0.000 0.316 82 H C 0.696 175.931 175.328 -0.154 0.000 0.995 82 H CA 0.936 56.932 56.048 -0.086 0.000 1.332 82 H CB 0.618 30.363 29.762 -0.029 0.000 1.245 82 H HN 0.518 nan 8.280 nan 0.000 0.592 83 K N 2.164 122.470 120.400 -0.157 0.000 2.063 83 K HA -0.158 4.163 4.320 0.001 0.000 0.208 83 K C 1.819 178.237 176.600 -0.303 0.000 1.048 83 K CA 1.273 57.390 56.287 -0.284 0.000 0.928 83 K CB -0.012 32.245 32.500 -0.405 0.000 0.713 83 K HN 0.583 nan 8.250 nan 0.000 0.442 84 H N 0.872 119.954 119.070 0.021 0.000 2.321 84 H HA -0.054 4.502 4.556 0.001 0.000 0.300 84 H C 1.834 177.168 175.328 0.009 0.000 1.087 84 H CA 1.093 57.147 56.048 0.010 0.000 1.319 84 H CB 0.043 29.812 29.762 0.011 0.000 1.379 84 H HN 0.208 nan 8.280 nan 0.000 0.501 85 E N 0.467 120.734 120.200 0.113 0.000 2.385 85 E HA -0.031 4.320 4.350 0.001 0.000 0.194 85 E C 2.225 178.813 176.600 -0.019 0.000 1.013 85 E CA -0.077 56.369 56.400 0.076 0.000 0.866 85 E CB -0.056 29.715 29.700 0.119 0.000 0.832 85 E HN 0.197 nan 8.360 nan 0.000 0.500 86 L N 0.765 121.952 121.223 -0.060 0.000 2.201 86 L HA -0.048 4.293 4.340 0.001 0.000 0.212 86 L C 2.060 178.827 176.870 -0.171 0.000 1.105 86 L CA 1.386 56.143 54.840 -0.139 0.000 0.775 86 L CB -0.098 41.889 42.059 -0.121 0.000 0.913 86 L HN -0.137 nan 8.230 nan 0.000 0.440 87 R N -1.345 119.089 120.500 -0.110 0.000 2.235 87 R HA 0.017 4.357 4.340 0.001 0.000 0.213 87 R C 2.190 178.424 176.300 -0.111 0.000 1.059 87 R CA 0.340 56.383 56.100 -0.095 0.000 0.997 87 R CB -0.065 30.216 30.300 -0.031 0.000 0.884 87 R HN 0.173 nan 8.270 nan 0.000 0.462 88 R N 0.112 120.547 120.500 -0.108 0.000 2.075 88 R HA -0.098 4.243 4.340 0.001 0.000 0.232 88 R C 1.981 178.092 176.300 -0.315 0.000 1.126 88 R CA 0.980 57.023 56.100 -0.095 0.000 0.963 88 R CB -0.717 29.629 30.300 0.078 0.000 0.858 88 R HN 0.196 nan 8.270 nan 0.000 0.435 89 L N 1.049 121.817 121.223 -0.757 0.000 2.083 89 L HA -0.091 4.249 4.340 0.001 0.000 0.209 89 L C 2.170 178.780 176.870 -0.434 0.000 1.083 89 L CA 1.438 55.703 54.840 -0.958 0.000 0.752 89 L CB -0.624 40.836 42.059 -0.998 0.000 0.899 89 L HN 0.128 nan 8.230 nan 0.000 0.433 90 L N -0.356 120.668 121.223 -0.332 0.000 2.131 90 L HA -0.009 4.332 4.340 0.001 0.000 0.210 90 L C 1.260 177.975 176.870 -0.259 0.000 1.092 90 L CA 0.863 55.523 54.840 -0.301 0.000 0.759 90 L CB -0.682 41.246 42.059 -0.218 0.000 0.903 90 L HN 0.451 nan 8.230 nan 0.000 0.435 91 G N 0.039 108.733 108.800 -0.176 0.000 2.778 91 G HA2 0.142 4.103 3.960 0.001 0.000 0.287 91 G HA3 0.142 4.103 3.960 0.001 0.000 0.287 91 G C 0.418 175.269 174.900 -0.082 0.000 0.747 91 G CA 0.174 45.212 45.100 -0.104 0.000 1.961 91 G HN 0.488 nan 8.290 nan 0.000 0.539 92 K N 0.696 121.030 120.400 -0.110 0.000 3.121 92 K HA -0.178 4.143 4.320 0.001 0.000 0.187 92 K C 1.425 177.947 176.600 -0.129 0.000 1.145 92 K CA 0.391 56.629 56.287 -0.082 0.000 0.829 92 K CB -1.237 31.244 32.500 -0.031 0.000 2.117 92 K HN 0.272 nan 8.250 nan 0.000 0.679 93 V N 1.774 121.536 119.914 -0.253 0.000 2.490 93 V HA -0.155 3.965 4.120 0.001 0.000 0.250 93 V C 1.431 177.341 176.094 -0.308 0.000 1.061 93 V CA 2.608 64.698 62.300 -0.350 0.000 1.064 93 V CB 0.033 31.492 31.823 -0.606 0.000 0.670 93 V HN 0.313 nan 8.190 nan 0.000 0.461 94 E N -0.021 120.009 120.200 -0.282 0.000 2.419 94 E HA -0.012 4.338 4.350 0.001 0.000 0.190 94 E C 1.673 178.303 176.600 0.049 0.000 1.040 94 E CA 0.186 56.583 56.400 -0.004 0.000 0.900 94 E CB -0.140 29.612 29.700 0.087 0.000 1.054 94 E HN 0.866 nan 8.360 nan 0.000 0.462 95 Q N 0.628 120.440 119.800 0.019 0.000 2.360 95 Q HA 0.068 4.408 4.340 0.001 0.000 0.202 95 Q C -0.256 175.805 176.000 0.102 0.000 0.915 95 Q CA -0.046 55.783 55.803 0.044 0.000 0.943 95 Q CB -0.117 28.632 28.738 0.018 0.000 1.064 95 Q HN -0.029 nan 8.270 nan 0.000 0.511 96 K N -0.193 120.284 120.400 0.128 0.000 3.419 96 K HA -0.227 4.093 4.320 0.001 0.000 0.272 96 K C 0.348 177.096 176.600 0.247 0.000 0.973 96 K CA 0.342 56.732 56.287 0.173 0.000 0.749 96 K CB -1.840 30.763 32.500 0.172 0.000 1.403 96 K HN 0.683 nan 8.250 nan 0.000 0.456 97 G N -0.909 108.007 108.800 0.193 0.000 3.845 97 G HA2 0.020 3.980 3.960 0.001 0.000 0.198 97 G HA3 0.020 3.980 3.960 0.001 0.000 0.198 97 G C -0.693 174.292 174.900 0.142 0.000 0.890 97 G CA -0.615 44.629 45.100 0.241 0.000 0.885 97 G HN 0.079 nan 8.290 nan 0.000 0.407 98 L N 2.882 124.163 121.223 0.097 0.000 2.345 98 L HA 0.700 5.040 4.340 0.001 0.000 0.274 98 L C -0.608 176.268 176.870 0.009 0.000 0.999 98 L CA 0.139 55.007 54.840 0.046 0.000 0.849 98 L CB 0.702 42.788 42.059 0.044 0.000 1.220 98 L HN 0.096 nan 8.230 nan 0.000 0.422 99 T N 3.271 117.804 114.554 -0.034 0.000 2.906 99 T HA 0.404 4.754 4.350 0.001 0.000 0.295 99 T C -0.324 174.322 174.700 -0.090 0.000 1.061 99 T CA -0.643 61.430 62.100 -0.046 0.000 1.000 99 T CB 2.499 71.343 68.868 -0.040 0.000 1.103 99 T HN 0.196 nan 8.240 nan 0.000 0.486 100 L N 3.384 124.565 121.223 -0.069 0.000 2.513 100 L HA 0.345 4.686 4.340 0.001 0.000 0.272 100 L C -0.871 175.919 176.870 -0.133 0.000 1.187 100 L CA 0.585 55.380 54.840 -0.075 0.000 0.895 100 L CB 0.026 42.068 42.059 -0.027 0.000 1.147 100 L HN 0.454 nan 8.230 nan 0.000 0.483 101 V N 6.636 126.490 119.914 -0.100 0.000 2.686 101 V HA 0.372 4.493 4.120 0.001 0.000 0.306 101 V C -2.238 173.824 176.094 -0.052 0.000 1.065 101 V CA -1.508 60.726 62.300 -0.109 0.000 0.894 101 V CB 2.030 33.788 31.823 -0.107 0.000 1.004 101 V HN 0.692 nan 8.190 nan 0.000 0.424 102 P HA 0.176 nan 4.420 nan 0.000 0.263 102 P C 0.233 177.526 177.300 -0.011 0.000 1.195 102 P CA 0.280 63.367 63.100 -0.022 0.000 0.762 102 P CB 1.216 32.899 31.700 -0.028 0.000 0.799 103 L N 2.723 123.944 121.223 -0.004 0.000 2.349 103 L HA 0.194 4.535 4.340 0.001 0.000 0.200 103 L C 0.939 177.798 176.870 -0.019 0.000 1.064 103 L CA 0.995 55.834 54.840 -0.003 0.000 0.821 103 L CB -0.267 41.786 42.059 -0.009 0.000 1.027 103 L HN 0.317 nan 8.230 nan 0.000 0.476 104 K N 1.779 122.160 120.400 -0.032 0.000 2.716 104 K HA 0.375 4.696 4.320 0.001 0.000 0.249 104 K C -0.830 175.786 176.600 0.027 0.000 1.004 104 K CA -0.303 55.953 56.287 -0.050 0.000 0.968 104 K CB 2.085 34.495 32.500 -0.151 0.000 1.214 104 K HN 0.101 nan 8.250 nan 0.000 0.476 105 I N 0.992 121.575 120.570 0.022 0.000 2.710 105 I HA 0.284 4.455 4.170 0.001 0.000 0.286 105 I C -0.332 175.850 176.117 0.109 0.000 1.181 105 I CA 0.159 61.481 61.300 0.036 0.000 1.430 105 I CB -0.202 37.758 38.000 -0.068 0.000 1.367 105 I HN 0.651 nan 8.210 nan 0.000 0.577 106 Y N 3.332 123.482 120.300 -0.250 0.000 2.750 106 Y HA 0.705 5.256 4.550 0.001 0.000 0.335 106 Y C -1.937 173.718 175.900 -0.408 0.000 1.252 106 Y CA -1.552 56.419 58.100 -0.216 0.000 1.064 106 Y CB 0.943 39.369 38.460 -0.057 0.000 1.321 106 Y HN 0.410 nan 8.280 nan 0.000 0.451 107 F N 1.754 121.679 119.950 -0.041 0.000 2.507 107 F HA 0.436 4.964 4.527 0.001 0.000 0.327 107 F C 0.114 175.823 175.800 -0.151 0.000 1.068 107 F CA -0.890 57.019 58.000 -0.153 0.000 0.965 107 F CB 1.470 40.440 39.000 -0.049 0.000 1.192 107 F HN 0.708 nan 8.300 nan 0.000 0.476 108 N N -0.045 118.681 118.700 0.044 0.000 2.327 108 N HA 0.026 4.766 4.740 0.001 0.000 0.257 108 N C 0.659 176.252 175.510 0.138 0.000 1.281 108 N CA -0.359 52.744 53.050 0.088 0.000 0.942 108 N CB 0.153 38.680 38.487 0.068 0.000 1.199 108 N HN 0.779 nan 8.380 nan 0.000 0.532 109 E N -1.035 119.234 120.200 0.114 0.000 2.209 109 E HA -0.160 4.190 4.350 0.001 0.000 0.196 109 E C 0.625 177.254 176.600 0.048 0.000 0.993 109 E CA 0.835 57.281 56.400 0.077 0.000 0.819 109 E CB 0.169 29.911 29.700 0.069 0.000 0.745 109 E HN 0.357 nan 8.360 nan 0.000 0.477 110 R N -0.921 119.628 120.500 0.080 0.000 2.334 110 R HA 0.125 4.466 4.340 0.001 0.000 0.220 110 R C 1.250 177.465 176.300 -0.141 0.000 0.917 110 R CA 0.715 56.830 56.100 0.025 0.000 1.073 110 R CB 0.378 30.801 30.300 0.206 0.000 1.056 110 R HN 0.314 nan 8.270 nan 0.000 0.506 111 G N 0.681 109.441 108.800 -0.067 0.000 2.179 111 G HA2 -0.311 3.650 3.960 0.001 0.000 0.260 111 G HA3 -0.311 3.650 3.960 0.001 0.000 0.260 111 G C -0.241 174.647 174.900 -0.019 0.000 0.977 111 G CA 0.097 45.092 45.100 -0.176 0.000 0.641 111 G HN 0.351 nan 8.290 nan 0.000 0.533 112 Y N 0.945 121.318 120.300 0.122 0.000 2.301 112 Y HA 0.627 5.178 4.550 0.001 0.000 0.325 112 Y C 0.871 176.867 175.900 0.160 0.000 1.203 112 Y CA -0.326 57.862 58.100 0.146 0.000 1.255 112 Y CB 1.093 39.571 38.460 0.030 0.000 1.232 112 Y HN 0.412 nan 8.280 nan 0.000 0.501 113 A N 3.593 126.551 122.820 0.230 0.000 2.354 113 A HA 0.656 4.976 4.320 0.001 0.000 0.269 113 A C -0.315 177.097 177.584 -0.287 0.000 1.109 113 A CA -0.608 51.287 52.037 -0.237 0.000 0.800 113 A CB 0.302 19.121 19.000 -0.301 0.000 1.045 113 A HN 0.855 nan 8.150 nan 0.000 0.489 114 K N 0.146 120.252 120.400 -0.490 0.000 2.509 114 K HA 0.667 4.987 4.320 0.001 0.000 0.266 114 K C -1.773 174.687 176.600 -0.233 0.000 0.987 114 K CA -0.722 55.309 56.287 -0.426 0.000 0.868 114 K CB 2.649 34.684 32.500 -0.776 0.000 1.421 114 K HN 0.482 nan 8.250 nan 0.000 0.444 115 V N 2.917 122.824 119.914 -0.011 0.000 2.525 115 V HA 0.365 4.486 4.120 0.001 0.000 0.299 115 V C -1.325 174.886 176.094 0.194 0.000 1.034 115 V CA -0.973 61.396 62.300 0.115 0.000 0.863 115 V CB 1.523 33.355 31.823 0.016 0.000 0.999 115 V HN 0.633 nan 8.190 nan 0.000 0.423 116 L N 7.642 128.992 121.223 0.212 0.000 2.410 116 L HA 0.491 4.832 4.340 0.001 0.000 0.273 116 L C -0.653 176.248 176.870 0.052 0.000 1.144 116 L CA 0.931 55.821 54.840 0.083 0.000 0.863 116 L CB 0.397 42.413 42.059 -0.071 0.000 1.140 116 L HN 0.653 nan 8.230 nan 0.000 0.463 117 L N 4.550 125.816 121.223 0.070 0.000 2.333 117 L HA 0.940 5.281 4.340 0.001 0.000 0.263 117 L C 0.232 177.162 176.870 0.099 0.000 1.014 117 L CA -0.470 54.410 54.840 0.067 0.000 0.820 117 L CB 2.094 44.193 42.059 0.066 0.000 1.352 117 L HN 0.740 nan 8.230 nan 0.000 0.421 118 G N 0.779 109.623 108.800 0.073 0.000 2.663 118 G HA2 0.658 4.619 3.960 0.001 0.000 0.299 118 G HA3 0.658 4.619 3.960 0.001 0.000 0.299 118 G C -2.043 172.890 174.900 0.054 0.000 1.372 118 G CA -0.671 44.491 45.100 0.102 0.000 0.781 118 G HN 0.490 nan 8.290 nan 0.000 0.491 119 L N -2.373 118.884 121.223 0.057 0.000 2.356 119 L HA 1.007 5.348 4.340 0.001 0.000 0.277 119 L C -0.073 176.803 176.870 0.009 0.000 0.996 119 L CA -1.015 53.832 54.840 0.011 0.000 0.822 119 L CB 1.649 43.714 42.059 0.010 0.000 1.256 119 L HN 1.107 nan 8.230 nan 0.000 0.413 120 A N 3.168 125.976 122.820 -0.021 0.000 2.566 120 A HA 1.036 5.356 4.320 0.001 0.000 0.292 120 A C -0.787 176.806 177.584 0.014 0.000 1.112 120 A CA -0.618 51.422 52.037 0.004 0.000 0.707 120 A CB 1.998 20.998 19.000 0.000 0.000 1.302 120 A HN 1.078 nan 8.150 nan 0.000 0.409 121 R N -1.304 119.262 120.500 0.110 0.000 2.762 121 R HA 0.788 5.129 4.340 0.001 0.000 0.271 121 R C 0.143 176.596 176.300 0.254 0.000 1.038 121 R CA -0.147 56.088 56.100 0.224 0.000 0.906 121 R CB 0.797 31.190 30.300 0.155 0.000 1.259 121 R HN 1.766 nan 8.270 nan 0.000 0.457 122 G N 0.063 108.996 108.800 0.222 0.000 4.103 122 G HA2 0.038 3.999 3.960 0.001 0.000 0.163 122 G HA3 0.038 3.999 3.960 0.001 0.000 0.163 122 G C -0.806 174.065 174.900 -0.047 0.000 0.840 122 G CA -0.565 44.561 45.100 0.042 0.000 0.905 122 G HN 0.322 nan 8.290 nan 0.000 0.377 123 K N 2.353 122.686 120.400 -0.112 0.000 2.412 123 K HA 0.410 4.731 4.320 0.001 0.000 0.284 123 K C -0.015 176.582 176.600 -0.005 0.000 1.046 123 K CA 0.216 56.448 56.287 -0.092 0.000 0.999 123 K CB 0.375 32.802 32.500 -0.122 0.000 0.941 123 K HN 0.372 nan 8.250 nan 0.000 0.474 124 K N 0.066 120.458 120.400 -0.014 0.000 1.209 124 K HA -0.285 4.036 4.320 0.001 0.000 0.662 124 K C 0.601 177.223 176.600 0.036 0.000 2.557 124 K CA 0.397 56.686 56.287 0.003 0.000 1.862 124 K CB -0.741 31.747 32.500 -0.020 0.000 2.770 124 K HN 0.718 nan 8.250 nan 0.000 0.198 125 A N 0.506 123.360 122.820 0.056 0.000 1.930 125 A HA -0.001 4.319 4.320 0.001 0.000 0.215 125 A C 0.430 178.122 177.584 0.179 0.000 1.176 125 A CA 1.685 53.780 52.037 0.096 0.000 0.632 125 A CB -0.036 19.017 19.000 0.087 0.000 0.819 125 A HN 0.543 nan 8.150 nan 0.000 0.445 126 Y N -0.826 119.494 120.300 0.033 0.000 2.552 126 Y HA 0.460 5.010 4.550 0.001 0.000 0.337 126 Y C -0.814 175.110 175.900 0.040 0.000 1.094 126 Y CA -1.307 56.815 58.100 0.038 0.000 1.028 126 Y CB 1.009 39.487 38.460 0.030 0.000 1.321 126 Y HN 0.239 nan 8.280 nan 0.000 0.456 127 E N 2.771 122.428 120.200 -0.905 0.000 2.416 127 E HA 0.239 4.589 4.350 0.001 0.000 0.254 127 E C -0.250 176.167 176.600 -0.305 0.000 1.241 127 E CA 0.318 56.412 56.400 -0.510 0.000 0.969 127 E CB 0.258 29.686 29.700 -0.453 0.000 0.999 127 E HN 0.597 nan 8.360 nan 0.000 0.481 128 K N -1.415 118.905 120.400 -0.132 0.000 3.572 128 K HA -0.279 4.042 4.320 0.001 0.000 0.306 128 K C -0.240 176.372 176.600 0.020 0.000 1.286 128 K CA 1.245 57.512 56.287 -0.034 0.000 1.010 128 K CB -1.117 31.379 32.500 -0.007 0.000 1.268 128 K HN 0.372 nan 8.250 nan 0.000 0.438 129 R N 1.216 121.735 120.500 0.031 0.000 2.734 129 R HA 0.098 4.438 4.340 0.001 0.000 0.266 129 R C 1.294 177.607 176.300 0.021 0.000 1.044 129 R CA -0.199 55.927 56.100 0.043 0.000 1.128 129 R CB 0.285 30.618 30.300 0.055 0.000 1.010 129 R HN 0.114 nan 8.270 nan 0.000 0.461 130 R N 2.219 122.732 120.500 0.022 0.000 2.080 130 R HA -0.079 4.262 4.340 0.001 0.000 0.222 130 R C 1.730 178.037 176.300 0.011 0.000 1.107 130 R CA 1.412 57.520 56.100 0.014 0.000 0.980 130 R CB -0.236 30.073 30.300 0.014 0.000 0.879 130 R HN 0.635 nan 8.270 nan 0.000 0.439 131 E N 1.341 121.550 120.200 0.015 0.000 2.051 131 E HA -0.160 4.190 4.350 0.001 0.000 0.192 131 E C 0.936 177.541 176.600 0.009 0.000 0.991 131 E CA 1.669 58.077 56.400 0.013 0.000 0.799 131 E CB -0.157 29.554 29.700 0.019 0.000 0.748 131 E HN 0.474 nan 8.360 nan 0.000 0.449 132 D N -0.427 119.979 120.400 0.009 0.000 2.402 132 D HA 0.021 4.661 4.640 0.001 0.000 0.216 132 D C 1.275 177.571 176.300 -0.007 0.000 1.128 132 D CA -0.012 53.991 54.000 0.004 0.000 0.833 132 D CB 0.147 40.954 40.800 0.012 0.000 0.971 132 D HN -0.075 nan 8.370 nan 0.000 0.503 133 K N 2.516 122.911 120.400 -0.009 0.000 2.148 133 K HA -0.166 4.155 4.320 0.001 0.000 0.204 133 K C 1.859 178.449 176.600 -0.018 0.000 1.050 133 K CA 1.502 57.780 56.287 -0.015 0.000 0.942 133 K CB -0.192 32.301 32.500 -0.012 0.000 0.724 133 K HN 0.247 nan 8.250 nan 0.000 0.446 134 K N -0.015 120.377 120.400 -0.013 0.000 2.103 134 K HA -0.168 4.152 4.320 0.001 0.000 0.207 134 K C 1.329 177.917 176.600 -0.020 0.000 1.048 134 K CA 1.768 58.046 56.287 -0.015 0.000 0.930 134 K CB -0.289 32.205 32.500 -0.009 0.000 0.716 134 K HN 0.041 nan 8.250 nan 0.000 0.444 135 E N 0.845 121.033 120.200 -0.020 0.000 2.409 135 E HA -0.022 4.328 4.350 0.001 0.000 0.198 135 E C 1.636 178.210 176.600 -0.044 0.000 1.024 135 E CA 0.978 57.362 56.400 -0.026 0.000 0.861 135 E CB 0.047 29.736 29.700 -0.019 0.000 0.788 135 E HN 0.530 nan 8.360 nan 0.000 0.521 136 A N 0.075 122.866 122.820 -0.048 0.000 2.178 136 A HA 0.056 4.377 4.320 0.001 0.000 0.211 136 A C 1.922 179.460 177.584 -0.077 0.000 1.157 136 A CA 0.798 52.791 52.037 -0.073 0.000 0.780 136 A CB 0.089 19.055 19.000 -0.058 0.000 0.828 136 A HN 0.218 nan 8.150 nan 0.000 0.476 137 V N -4.751 115.131 119.914 -0.053 0.000 3.612 137 V HA 0.431 4.552 4.120 0.001 0.000 0.268 137 V C 0.461 176.532 176.094 -0.039 0.000 1.365 137 V CA -0.085 62.188 62.300 -0.045 0.000 1.044 137 V CB -0.078 31.727 31.823 -0.031 0.000 0.820 137 V HN 0.283 nan 8.190 nan 0.000 0.444 138 R N 1.121 121.599 120.500 -0.035 0.000 2.513 138 R HA 0.633 4.974 4.340 0.001 0.000 0.301 138 R C 0.285 176.565 176.300 -0.033 0.000 0.968 138 R CA 0.413 56.495 56.100 -0.030 0.000 0.872 138 R CB 1.694 31.982 30.300 -0.021 0.000 1.177 138 R HN 0.525 nan 8.270 nan 0.000 0.444 139 R N 2.423 122.903 120.500 -0.033 0.000 1.184 139 R HA -0.171 4.169 4.340 0.001 0.000 0.023 139 R C -0.555 175.712 176.300 -0.055 0.000 0.959 139 R CA 1.249 57.328 56.100 -0.035 0.000 1.986 139 R CB -1.759 28.522 30.300 -0.033 0.000 0.156 139 R HN 0.549 nan 8.270 nan 0.000 0.731 140 A N 1.514 124.279 122.820 -0.092 0.000 2.840 140 A HA 0.498 4.819 4.320 0.001 0.000 0.269 140 A C 0.769 178.229 177.584 -0.207 0.000 1.439 140 A CA 0.121 52.060 52.037 -0.164 0.000 1.083 140 A CB -0.236 18.641 19.000 -0.205 0.000 1.019 140 A HN 0.278 nan 8.150 nan 0.000 0.607 141 L N -2.049 119.107 121.223 -0.111 0.000 3.635 141 L HA 0.261 4.602 4.340 0.001 0.000 0.338 141 L C 0.910 177.823 176.870 0.072 0.000 1.275 141 L CA 0.207 55.013 54.840 -0.056 0.000 1.092 141 L CB 0.382 42.413 42.059 -0.047 0.000 1.465 141 L HN 0.472 nan 8.230 nan 0.000 0.625 142 E N -0.532 119.701 120.200 0.055 0.000 3.823 142 E HA 0.080 4.431 4.350 0.001 0.000 0.225 142 E C 0.762 177.404 176.600 0.070 0.000 1.257 142 E CA 0.000 56.435 56.400 0.058 0.000 1.684 142 E CB 0.739 30.445 29.700 0.010 0.000 1.550 142 E HN 0.241 nan 8.360 nan 0.000 0.709 143 E N 0.779 121.000 120.200 0.035 0.000 2.041 143 E HA 0.251 4.601 4.350 0.001 0.000 0.202 143 E C 0.452 177.077 176.600 0.042 0.000 0.945 143 E CA 0.451 56.868 56.400 0.028 0.000 0.878 143 E CB 0.657 30.359 29.700 0.005 0.000 0.886 143 E HN -0.030 nan 8.360 nan 0.000 0.487 144 L N 0.000 121.229 121.223 0.010 0.000 2.949 144 L HA 0.000 4.341 4.340 0.001 0.000 0.249 144 L CA 0.000 54.842 54.840 0.003 0.000 0.813 144 L CB 0.000 42.068 42.059 0.014 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502