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 3c2b_1_A DATA FIRST_RESID 12 DATA SEQUENCE SPRQNAVLDQ ALRLLVEGGE KALTTSGLAR AANCSKESLY KWFGDRDGLL DATA SEQUENCE AAXITFQQSK VRTFEKAGDR VSAPQLADHL EVFAHDLLDV LAGDVSLALN DATA SEQUENCE RLAIGQASRX XXKLGDLLLE RGRRQIDRRA RGLIEAGRRS GYLRFDDAEE DATA SEQUENCE AYRSFYGLIV SDLHVRXLLG EAPDKDFSAR AKKAVVAFLT LYGTEKVHSE DATA SEQUENCE LGG 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.547 174.600 -0.089 0.000 1.055 12 S CA 0.000 58.159 58.200 -0.069 0.000 1.107 12 S CB 0.000 63.135 63.200 -0.109 0.000 0.593 13 P HA -0.221 nan 4.420 nan 0.000 0.218 13 P C 1.628 178.867 177.300 -0.102 0.000 1.165 13 P CA 1.996 65.062 63.100 -0.056 0.000 0.922 13 P CB -0.045 31.629 31.700 -0.043 0.000 0.794 14 R N -0.136 120.269 120.500 -0.158 0.000 2.073 14 R HA -0.082 4.257 4.340 -0.000 0.000 0.229 14 R C 2.347 178.413 176.300 -0.391 0.000 1.120 14 R CA 1.730 57.692 56.100 -0.229 0.000 0.967 14 R CB -1.323 28.841 30.300 -0.226 0.000 0.862 14 R HN 0.226 nan 8.270 nan 0.000 0.436 15 Q N -0.149 119.362 119.800 -0.482 0.000 2.124 15 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 15 Q C 1.569 177.356 176.000 -0.355 0.000 0.977 15 Q CA 1.578 57.078 55.803 -0.505 0.000 0.850 15 Q CB -0.126 28.375 28.738 -0.395 0.000 0.901 15 Q HN 0.375 nan 8.270 nan 0.000 0.429 16 N N 0.798 119.319 118.700 -0.297 0.000 2.080 16 N HA -0.133 4.607 4.740 -0.000 0.000 0.189 16 N C 1.711 177.037 175.510 -0.308 0.000 1.036 16 N CA 1.431 54.262 53.050 -0.365 0.000 0.846 16 N CB -0.615 37.903 38.487 0.050 0.000 1.015 16 N HN 0.229 nan 8.380 nan 0.000 0.423 17 A N 0.974 123.707 122.820 -0.145 0.000 1.917 17 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 17 A C 2.540 180.066 177.584 -0.098 0.000 1.182 17 A CA 1.685 53.674 52.037 -0.079 0.000 0.633 17 A CB -0.940 18.031 19.000 -0.048 0.000 0.819 17 A HN 0.132 nan 8.150 nan 0.000 0.448 18 V N -0.157 119.676 119.914 -0.135 0.000 2.307 18 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 18 V C 2.555 178.580 176.094 -0.115 0.000 1.045 18 V CA 1.951 64.223 62.300 -0.047 0.000 1.024 18 V CB -0.681 31.172 31.823 0.050 0.000 0.651 18 V HN 0.588 nan 8.190 nan 0.000 0.449 19 L N -0.291 120.730 121.223 -0.336 0.000 2.131 19 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 19 L C 2.339 179.045 176.870 -0.273 0.000 1.092 19 L CA 1.430 55.970 54.840 -0.499 0.000 0.759 19 L CB -0.708 40.679 42.059 -1.119 0.000 0.903 19 L HN 0.346 nan 8.230 nan 0.000 0.435 20 D N -0.528 119.763 120.400 -0.181 0.000 2.144 20 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 20 D C 2.347 178.665 176.300 0.030 0.000 0.984 20 D CA 0.946 54.979 54.000 0.055 0.000 0.834 20 D CB -0.017 40.841 40.800 0.097 0.000 0.955 20 D HN 0.245 nan 8.370 nan 0.000 0.465 21 Q N 0.117 119.917 119.800 -0.000 0.000 2.119 21 Q HA 0.004 4.343 4.340 -0.000 0.000 0.201 21 Q C 2.099 178.109 176.000 0.016 0.000 0.972 21 Q CA 1.025 56.839 55.803 0.018 0.000 0.847 21 Q CB -0.435 28.320 28.738 0.028 0.000 0.903 21 Q HN 0.265 nan 8.270 nan 0.000 0.433 22 A N 0.256 123.072 122.820 -0.005 0.000 1.897 22 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 22 A C 2.051 179.638 177.584 0.005 0.000 1.181 22 A CA 0.877 52.909 52.037 -0.009 0.000 0.620 22 A CB -0.432 18.536 19.000 -0.053 0.000 0.821 22 A HN 0.261 nan 8.150 nan 0.000 0.443 23 L N 0.004 121.240 121.223 0.022 0.000 2.012 23 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 23 L C 2.545 179.441 176.870 0.042 0.000 1.073 23 L CA 2.304 57.175 54.840 0.051 0.000 0.748 23 L CB -1.055 41.068 42.059 0.106 0.000 0.891 23 L HN 0.571 nan 8.230 nan 0.000 0.431 24 R N -0.331 120.194 120.500 0.041 0.000 2.080 24 R HA -0.187 4.152 4.340 -0.000 0.000 0.236 24 R C 2.368 178.684 176.300 0.027 0.000 1.137 24 R CA 1.655 57.775 56.100 0.034 0.000 0.943 24 R CB -0.493 29.827 30.300 0.033 0.000 0.846 24 R HN 0.295 nan 8.270 nan 0.000 0.431 25 L N 0.568 121.806 121.223 0.025 0.000 2.042 25 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 25 L C 2.599 179.481 176.870 0.020 0.000 1.076 25 L CA 1.050 55.904 54.840 0.022 0.000 0.749 25 L CB -0.425 41.648 42.059 0.022 0.000 0.893 25 L HN 0.395 nan 8.230 nan 0.000 0.432 26 L N -0.588 120.648 121.223 0.021 0.000 2.027 26 L HA -0.191 4.149 4.340 -0.000 0.000 0.206 26 L C 2.537 179.420 176.870 0.021 0.000 1.074 26 L CA 1.460 56.312 54.840 0.020 0.000 0.745 26 L CB -0.174 41.897 42.059 0.020 0.000 0.898 26 L HN 0.089 nan 8.230 nan 0.000 0.433 27 V N 0.191 120.120 119.914 0.025 0.000 2.332 27 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 27 V C 2.387 178.494 176.094 0.021 0.000 1.055 27 V CA 1.944 64.259 62.300 0.025 0.000 1.038 27 V CB -0.519 31.320 31.823 0.027 0.000 0.651 27 V HN 0.491 nan 8.190 nan 0.000 0.450 28 E N 0.121 120.333 120.200 0.020 0.000 2.072 28 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 28 E C 2.033 178.642 176.600 0.015 0.000 0.982 28 E CA 1.188 57.598 56.400 0.017 0.000 0.803 28 E CB -0.228 29.483 29.700 0.017 0.000 0.755 28 E HN 0.615 nan 8.360 nan 0.000 0.453 29 G N -0.126 108.683 108.800 0.015 0.000 3.441 29 G HA2 0.413 4.373 3.960 -0.000 0.000 0.263 29 G HA3 0.413 4.373 3.960 -0.000 0.000 0.263 29 G C 0.543 175.451 174.900 0.013 0.000 1.014 29 G CA 0.113 45.221 45.100 0.013 0.000 0.833 29 G HN 0.453 nan 8.290 nan 0.000 0.514 30 G N 0.670 109.479 108.800 0.014 0.000 2.697 30 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.240 30 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.240 30 G C 0.810 175.717 174.900 0.012 0.000 1.346 30 G CA 0.293 45.400 45.100 0.012 0.000 0.887 30 G HN 0.191 nan 8.290 nan 0.000 0.569 31 E N -0.005 120.201 120.200 0.010 0.000 2.085 31 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 31 E C 2.408 179.015 176.600 0.011 0.000 0.994 31 E CA 1.841 58.247 56.400 0.010 0.000 0.801 31 E CB -0.216 29.489 29.700 0.008 0.000 0.743 31 E HN 0.447 nan 8.360 nan 0.000 0.453 32 K N -0.067 120.339 120.400 0.010 0.000 2.209 32 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 32 K C 1.838 178.446 176.600 0.012 0.000 1.048 32 K CA 0.944 57.238 56.287 0.011 0.000 0.940 32 K CB -0.249 32.257 32.500 0.009 0.000 0.729 32 K HN 0.160 nan 8.250 nan 0.000 0.451 33 A N 0.578 123.406 122.820 0.013 0.000 2.123 33 A HA 0.029 4.349 4.320 -0.000 0.000 0.214 33 A C 1.115 178.709 177.584 0.018 0.000 1.152 33 A CA 0.040 52.086 52.037 0.015 0.000 0.728 33 A CB 0.039 19.048 19.000 0.015 0.000 0.814 33 A HN 0.132 nan 8.150 nan 0.000 0.464 34 L N 3.055 124.288 121.223 0.018 0.000 2.387 34 L HA 0.215 4.555 4.340 -0.000 0.000 0.267 34 L C -0.041 176.843 176.870 0.024 0.000 1.197 34 L CA 0.483 55.335 54.840 0.020 0.000 1.070 34 L CB -0.616 41.452 42.059 0.015 0.000 1.349 34 L HN 0.426 nan 8.230 nan 0.000 0.422 35 T N -1.831 112.739 114.554 0.026 0.000 2.888 35 T HA 0.157 4.507 4.350 -0.000 0.000 0.284 35 T C 1.312 176.034 174.700 0.037 0.000 1.017 35 T CA 0.025 62.142 62.100 0.028 0.000 1.022 35 T CB 1.784 70.665 68.868 0.022 0.000 1.013 35 T HN 0.441 nan 8.240 nan 0.000 0.465 36 T N 1.311 115.889 114.554 0.040 0.000 2.685 36 T HA -0.197 4.152 4.350 -0.000 0.000 0.268 36 T C 1.946 176.669 174.700 0.038 0.000 1.034 36 T CA 2.317 64.447 62.100 0.049 0.000 1.149 36 T CB -0.912 67.984 68.868 0.046 0.000 0.860 36 T HN 0.571 nan 8.240 nan 0.000 0.449 37 S N -0.037 115.679 115.700 0.026 0.000 2.406 37 S HA 0.170 4.640 4.470 -0.000 0.000 0.228 37 S C 2.239 176.853 174.600 0.024 0.000 1.020 37 S CA 0.898 59.109 58.200 0.020 0.000 0.965 37 S CB -0.842 62.365 63.200 0.012 0.000 0.798 37 S HN 0.783 nan 8.310 nan 0.000 0.488 38 G N 1.749 110.565 108.800 0.027 0.000 2.421 38 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.216 38 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.216 38 G C 1.298 176.220 174.900 0.036 0.000 1.171 38 G CA 0.435 45.551 45.100 0.028 0.000 0.775 38 G HN 0.418 nan 8.290 nan 0.000 0.543 39 L N 0.986 122.237 121.223 0.047 0.000 2.217 39 L HA 0.134 4.474 4.340 -0.000 0.000 0.211 39 L C 2.999 179.916 176.870 0.077 0.000 1.107 39 L CA 1.770 56.650 54.840 0.065 0.000 0.783 39 L CB -0.863 41.244 42.059 0.081 0.000 0.919 39 L HN 0.310 nan 8.230 nan 0.000 0.442 40 A N 0.322 123.178 122.820 0.060 0.000 1.877 40 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 40 A C 2.324 179.934 177.584 0.044 0.000 1.186 40 A CA 1.527 53.593 52.037 0.048 0.000 0.620 40 A CB -0.421 18.592 19.000 0.021 0.000 0.822 40 A HN 0.422 nan 8.150 nan 0.000 0.443 41 R N -0.579 119.942 120.500 0.035 0.000 2.070 41 R HA -0.057 4.283 4.340 -0.000 0.000 0.233 41 R C 2.556 178.877 176.300 0.036 0.000 1.137 41 R CA 1.311 57.429 56.100 0.030 0.000 0.945 41 R CB -0.541 29.773 30.300 0.023 0.000 0.845 41 R HN 0.495 nan 8.270 nan 0.000 0.430 42 A N 0.922 123.766 122.820 0.040 0.000 1.908 42 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 42 A C 2.072 179.685 177.584 0.049 0.000 1.181 42 A CA 1.904 53.965 52.037 0.040 0.000 0.627 42 A CB -0.419 18.604 19.000 0.039 0.000 0.818 42 A HN 0.426 nan 8.150 nan 0.000 0.445 43 A N -1.871 120.989 122.820 0.067 0.000 2.430 43 A HA 0.352 4.672 4.320 -0.000 0.000 0.243 43 A C 0.528 178.171 177.584 0.097 0.000 1.254 43 A CA 0.342 52.429 52.037 0.084 0.000 0.914 43 A CB -0.140 18.930 19.000 0.117 0.000 0.998 43 A HN 0.450 nan 8.150 nan 0.000 0.515 44 N N -0.555 118.191 118.700 0.077 0.000 2.740 44 N HA -0.160 4.580 4.740 -0.000 0.000 0.248 44 N C 0.012 175.576 175.510 0.090 0.000 1.062 44 N CA 1.177 54.268 53.050 0.069 0.000 0.704 44 N CB -2.399 36.124 38.487 0.061 0.000 0.968 44 N HN 0.927 nan 8.380 nan 0.000 0.547 45 C N -3.061 116.296 119.300 0.094 0.000 2.822 45 C HA 0.830 5.290 4.460 -0.000 0.000 0.341 45 C C 1.192 176.162 174.990 -0.034 0.000 1.301 45 C CA -0.842 58.215 59.018 0.065 0.000 1.706 45 C CB 1.715 29.566 27.740 0.186 0.000 2.178 45 C HN 0.393 nan 8.230 nan 0.000 0.481 46 S N 0.016 115.631 115.700 -0.142 0.000 2.617 46 S HA 0.312 4.782 4.470 -0.000 0.000 0.269 46 S C 1.062 175.569 174.600 -0.155 0.000 1.292 46 S CA 0.009 58.121 58.200 -0.147 0.000 1.010 46 S CB 0.956 64.045 63.200 -0.184 0.000 0.944 46 S HN 0.996 nan 8.310 nan 0.000 0.536 47 K N 2.017 122.357 120.400 -0.099 0.000 2.167 47 K HA 0.043 4.363 4.320 -0.000 0.000 0.203 47 K C 1.476 178.024 176.600 -0.087 0.000 1.052 47 K CA 1.570 57.817 56.287 -0.067 0.000 0.956 47 K CB -0.225 32.253 32.500 -0.036 0.000 0.735 47 K HN 0.685 nan 8.250 nan 0.000 0.451 48 E N 0.572 120.698 120.200 -0.122 0.000 2.371 48 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 48 E C 1.758 178.242 176.600 -0.194 0.000 1.012 48 E CA 0.995 57.323 56.400 -0.120 0.000 0.860 48 E CB -0.149 29.475 29.700 -0.125 0.000 0.811 48 E HN 0.331 nan 8.360 nan 0.000 0.502 49 S N 0.874 116.358 115.700 -0.361 0.000 2.368 49 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 49 S C 1.963 175.952 174.600 -1.017 0.000 1.029 49 S CA 0.400 58.142 58.200 -0.763 0.000 0.988 49 S CB -0.145 62.506 63.200 -0.915 0.000 0.838 49 S HN 0.142 nan 8.310 nan 0.000 0.462 50 L N 0.890 121.766 121.223 -0.578 0.000 2.129 50 L HA -0.027 4.313 4.340 -0.000 0.000 0.212 50 L C 2.123 178.924 176.870 -0.114 0.000 1.087 50 L CA 1.763 56.466 54.840 -0.229 0.000 0.757 50 L CB -1.679 40.417 42.059 0.061 0.000 0.896 50 L HN 0.556 nan 8.230 nan 0.000 0.434 51 Y N 1.231 121.406 120.300 -0.209 0.000 2.145 51 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 51 Y C 2.525 178.343 175.900 -0.137 0.000 1.145 51 Y CA 2.076 60.105 58.100 -0.119 0.000 1.148 51 Y CB -0.019 38.380 38.460 -0.103 0.000 0.981 51 Y HN 0.203 nan 8.280 nan 0.000 0.507 52 K N -1.068 119.200 120.400 -0.219 0.000 2.432 52 K HA -0.122 4.198 4.320 -0.000 0.000 0.196 52 K C 1.415 177.914 176.600 -0.169 0.000 1.038 52 K CA 0.824 56.977 56.287 -0.223 0.000 0.986 52 K CB -0.668 31.760 32.500 -0.119 0.000 0.782 52 K HN 0.385 nan 8.250 nan 0.000 0.485 53 W N 0.646 121.667 121.300 -0.465 0.000 2.441 53 W HA 0.106 4.766 4.660 -0.000 0.000 0.302 53 W C 1.222 177.333 176.519 -0.681 0.000 1.191 53 W CA 0.532 57.402 57.345 -0.790 0.000 1.327 53 W CB -0.598 27.951 29.460 -1.518 0.000 1.128 53 W HN 0.006 nan 8.180 nan 0.000 0.522 54 F N -0.773 119.254 119.950 0.128 0.000 2.775 54 F HA 0.496 5.023 4.527 -0.000 0.000 0.313 54 F C 1.563 177.328 175.800 -0.058 0.000 1.121 54 F CA 0.202 58.226 58.000 0.040 0.000 1.206 54 F CB -0.020 39.024 39.000 0.074 0.000 1.052 54 F HN 0.041 nan 8.300 nan 0.000 0.524 55 G N 1.792 110.526 108.800 -0.109 0.000 2.687 55 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.303 55 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.303 55 G C -0.089 174.681 174.900 -0.218 0.000 1.209 55 G CA 0.469 45.401 45.100 -0.279 0.000 0.968 55 G HN 0.376 nan 8.290 nan 0.000 0.549 56 D N 0.443 120.854 120.400 0.018 0.000 2.627 56 D HA 0.563 5.203 4.640 -0.000 0.000 0.259 56 D C 1.459 177.843 176.300 0.140 0.000 1.164 56 D CA -0.164 53.923 54.000 0.146 0.000 1.087 56 D CB 0.998 41.886 40.800 0.147 0.000 1.217 56 D HN 0.470 nan 8.370 nan 0.000 0.630 57 R N 0.530 121.105 120.500 0.125 0.000 2.094 57 R HA -0.202 4.138 4.340 -0.000 0.000 0.239 57 R C 1.196 177.538 176.300 0.070 0.000 1.137 57 R CA 2.164 58.321 56.100 0.094 0.000 0.943 57 R CB -1.162 29.180 30.300 0.071 0.000 0.850 57 R HN 0.388 nan 8.270 nan 0.000 0.433 58 D N -0.931 119.506 120.400 0.061 0.000 2.178 58 D HA -0.043 4.597 4.640 -0.000 0.000 0.201 58 D C 1.654 177.979 176.300 0.041 0.000 0.980 58 D CA 1.676 55.702 54.000 0.043 0.000 0.842 58 D CB -0.506 40.318 40.800 0.039 0.000 0.948 58 D HN 0.553 nan 8.370 nan 0.000 0.472 59 G N 0.168 109.004 108.800 0.061 0.000 2.448 59 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 59 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 59 G C 1.494 176.435 174.900 0.068 0.000 1.135 59 G CA 0.374 45.517 45.100 0.071 0.000 0.784 59 G HN 0.255 nan 8.290 nan 0.000 0.543 60 L N 0.246 121.511 121.223 0.069 0.000 2.056 60 L HA 0.118 4.457 4.340 -0.000 0.000 0.207 60 L C 2.404 179.179 176.870 -0.157 0.000 1.078 60 L CA 1.358 56.152 54.840 -0.077 0.000 0.749 60 L CB -0.566 41.515 42.059 0.037 0.000 0.901 60 L HN 0.059 nan 8.230 nan 0.000 0.433 61 L N 0.421 121.611 121.223 -0.056 0.000 2.079 61 L HA -0.116 4.223 4.340 -0.000 0.000 0.210 61 L C 2.757 179.602 176.870 -0.041 0.000 1.081 61 L CA 1.959 56.773 54.840 -0.044 0.000 0.752 61 L CB -1.978 40.076 42.059 -0.009 0.000 0.896 61 L HN 0.416 nan 8.230 nan 0.000 0.433 62 A N -0.759 122.045 122.820 -0.027 0.000 1.930 62 A HA 0.169 4.489 4.320 -0.000 0.000 0.217 62 A C 1.677 179.249 177.584 -0.019 0.000 1.175 62 A CA 0.967 52.999 52.037 -0.009 0.000 0.627 62 A CB -0.723 18.284 19.000 0.011 0.000 0.815 62 A HN 0.346 nan 8.150 nan 0.000 0.443 66 T N -0.383 114.202 114.554 0.052 0.000 3.023 66 T HA -0.037 4.313 4.350 -0.000 0.000 0.266 66 T C 1.638 176.387 174.700 0.082 0.000 1.093 66 T CA 0.893 63.025 62.100 0.053 0.000 1.129 66 T CB -0.345 68.552 68.868 0.049 0.000 0.899 66 T HN 0.287 nan 8.240 nan 0.000 0.491 67 F N 2.253 122.179 119.950 -0.040 0.000 2.146 67 F HA 0.046 4.573 4.527 -0.000 0.000 0.298 67 F C 2.484 178.267 175.800 -0.030 0.000 1.096 67 F CA 1.576 59.552 58.000 -0.041 0.000 1.275 67 F CB -0.556 38.404 39.000 -0.067 0.000 1.008 67 F HN 0.181 nan 8.300 nan 0.000 0.480 68 Q N 0.650 120.398 119.800 -0.086 0.000 2.016 68 Q HA -0.205 4.135 4.340 -0.000 0.000 0.200 68 Q C 2.209 178.116 176.000 -0.155 0.000 0.978 68 Q CA 2.057 57.748 55.803 -0.186 0.000 0.833 68 Q CB -0.632 28.087 28.738 -0.031 0.000 0.895 68 Q HN 0.579 nan 8.270 nan 0.000 0.427 69 Q N -0.506 119.253 119.800 -0.067 0.000 2.325 69 Q HA -0.178 4.162 4.340 -0.000 0.000 0.211 69 Q C 2.017 177.978 176.000 -0.066 0.000 0.988 69 Q CA 1.488 57.267 55.803 -0.041 0.000 0.887 69 Q CB -0.093 28.642 28.738 -0.006 0.000 0.915 69 Q HN 0.324 nan 8.270 nan 0.000 0.440 70 S N 0.272 115.902 115.700 -0.117 0.000 2.436 70 S HA -0.045 4.425 4.470 -0.000 0.000 0.228 70 S C 1.205 175.710 174.600 -0.158 0.000 1.014 70 S CA 0.875 59.000 58.200 -0.126 0.000 0.950 70 S CB 0.136 63.251 63.200 -0.141 0.000 0.784 70 S HN 0.300 nan 8.310 nan 0.000 0.504 71 K N 1.449 121.717 120.400 -0.220 0.000 2.374 71 K HA 0.164 4.484 4.320 -0.000 0.000 0.196 71 K C 0.244 176.762 176.600 -0.137 0.000 1.023 71 K CA -0.103 56.059 56.287 -0.208 0.000 1.103 71 K CB 0.339 32.662 32.500 -0.295 0.000 0.848 71 K HN 0.294 nan 8.250 nan 0.000 0.528 72 V N -0.521 119.333 119.914 -0.100 0.000 2.881 72 V HA 0.216 4.336 4.120 -0.000 0.000 0.303 72 V C 0.417 176.461 176.094 -0.082 0.000 1.070 72 V CA -1.133 61.129 62.300 -0.064 0.000 1.074 72 V CB 0.863 32.682 31.823 -0.007 0.000 1.012 72 V HN 0.186 nan 8.190 nan 0.000 0.482 73 R N 2.023 122.445 120.500 -0.128 0.000 2.485 73 R HA 0.060 4.400 4.340 -0.000 0.000 0.304 73 R C -0.057 176.068 176.300 -0.292 0.000 0.934 73 R CA 0.448 56.380 56.100 -0.280 0.000 1.102 73 R CB -0.069 29.948 30.300 -0.471 0.000 0.906 73 R HN 0.980 nan 8.270 nan 0.000 0.407 74 T N 5.844 120.255 114.554 -0.239 0.000 2.749 74 T HA 0.215 4.565 4.350 -0.000 0.000 0.295 74 T C -0.257 174.316 174.700 -0.212 0.000 0.936 74 T CA -0.061 61.968 62.100 -0.117 0.000 1.060 74 T CB 0.182 69.015 68.868 -0.058 0.000 0.904 74 T HN 0.262 nan 8.240 nan 0.000 0.500 75 F N 1.696 121.639 119.950 -0.012 0.000 2.377 75 F HA 0.283 4.810 4.527 -0.000 0.000 0.328 75 F C 1.207 176.999 175.800 -0.015 0.000 1.094 75 F CA -1.017 56.979 58.000 -0.007 0.000 1.093 75 F CB 0.770 39.778 39.000 0.013 0.000 1.214 75 F HN 0.497 nan 8.300 nan 0.000 0.518 76 E N 2.006 122.301 120.200 0.159 0.000 2.324 76 E HA 0.072 4.422 4.350 -0.000 0.000 0.271 76 E C -0.532 176.096 176.600 0.046 0.000 1.028 76 E CA -0.480 55.960 56.400 0.067 0.000 0.890 76 E CB 0.433 30.157 29.700 0.040 0.000 1.004 76 E HN 0.340 nan 8.360 nan 0.000 0.431 77 K N 2.057 122.470 120.400 0.022 0.000 2.440 77 K HA -0.028 4.292 4.320 -0.000 0.000 0.275 77 K C -0.153 176.427 176.600 -0.033 0.000 1.082 77 K CA -0.135 56.150 56.287 -0.003 0.000 1.135 77 K CB 0.303 32.801 32.500 -0.003 0.000 0.864 77 K HN 0.569 nan 8.250 nan 0.000 0.479 78 A N 3.643 126.426 122.820 -0.062 0.000 2.524 78 A HA 0.184 4.504 4.320 -0.000 0.000 0.250 78 A C 0.728 178.276 177.584 -0.060 0.000 1.078 78 A CA 0.127 52.101 52.037 -0.104 0.000 0.761 78 A CB 0.237 19.163 19.000 -0.124 0.000 1.012 78 A HN 0.806 nan 8.150 nan 0.000 0.500 79 G N 1.404 110.174 108.800 -0.049 0.000 2.432 79 G HA2 0.181 4.141 3.960 -0.000 0.000 0.239 79 G HA3 0.181 4.141 3.960 -0.000 0.000 0.239 79 G C 0.741 175.644 174.900 0.004 0.000 1.291 79 G CA 0.255 45.352 45.100 -0.005 0.000 0.863 79 G HN 0.865 nan 8.290 nan 0.000 0.560 80 D N 0.931 121.336 120.400 0.007 0.000 2.157 80 D HA -0.120 4.520 4.640 -0.000 0.000 0.191 80 D C 0.857 177.168 176.300 0.019 0.000 1.004 80 D CA 1.251 55.255 54.000 0.007 0.000 0.854 80 D CB 0.277 41.080 40.800 0.005 0.000 0.936 80 D HN 0.368 nan 8.370 nan 0.000 0.446 81 R N -0.997 119.524 120.500 0.034 0.000 2.795 81 R HA 0.476 4.816 4.340 -0.000 0.000 0.275 81 R C -0.716 175.640 176.300 0.093 0.000 0.981 81 R CA -0.770 55.362 56.100 0.054 0.000 0.917 81 R CB 2.851 33.171 30.300 0.033 0.000 1.202 81 R HN -0.087 nan 8.270 nan 0.000 0.469 82 V N -1.615 118.385 119.914 0.144 0.000 3.078 82 V HA 0.635 4.755 4.120 -0.000 0.000 0.311 82 V C 0.059 176.305 176.094 0.255 0.000 1.138 82 V CA -1.039 61.369 62.300 0.180 0.000 1.007 82 V CB 1.817 33.760 31.823 0.200 0.000 1.045 82 V HN 0.918 nan 8.190 nan 0.000 0.432 83 S N 1.669 117.461 115.700 0.153 0.000 2.645 83 S HA 0.707 5.177 4.470 -0.000 0.000 0.266 83 S C 1.337 175.830 174.600 -0.179 0.000 1.258 83 S CA 0.022 58.285 58.200 0.105 0.000 0.990 83 S CB 1.375 64.592 63.200 0.029 0.000 0.967 83 S HN 1.914 nan 8.310 nan 0.000 0.556 84 A N 1.298 123.781 122.820 -0.561 0.000 1.877 84 A HA 0.082 4.402 4.320 -0.000 0.000 0.216 84 A C -0.339 177.033 177.584 -0.353 0.000 1.186 84 A CA 1.434 52.963 52.037 -0.847 0.000 0.620 84 A CB -2.179 16.310 19.000 -0.853 0.000 0.822 84 A HN 0.727 nan 8.150 nan 0.000 0.443 85 P HA -0.170 nan 4.420 nan 0.000 0.215 85 P C 1.535 178.758 177.300 -0.128 0.000 1.153 85 P CA 1.465 64.490 63.100 -0.125 0.000 0.853 85 P CB -0.154 31.495 31.700 -0.085 0.000 0.788 86 Q N -0.899 118.822 119.800 -0.131 0.000 2.096 86 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 86 Q C 2.171 178.089 176.000 -0.137 0.000 0.982 86 Q CA 1.077 56.770 55.803 -0.183 0.000 0.850 86 Q CB -0.743 27.952 28.738 -0.071 0.000 0.901 86 Q HN 0.206 nan 8.270 nan 0.000 0.422 87 L N -0.021 121.178 121.223 -0.041 0.000 1.989 87 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 87 L C 2.259 179.148 176.870 0.032 0.000 1.071 87 L CA 1.612 56.475 54.840 0.040 0.000 0.749 87 L CB -0.604 41.435 42.059 -0.034 0.000 0.890 87 L HN 0.263 nan 8.230 nan 0.000 0.431 88 A N -0.255 122.545 122.820 -0.033 0.000 1.883 88 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 88 A C 1.816 179.427 177.584 0.045 0.000 1.186 88 A CA 2.037 54.081 52.037 0.012 0.000 0.624 88 A CB -0.686 18.304 19.000 -0.016 0.000 0.822 88 A HN 0.496 nan 8.150 nan 0.000 0.444 89 D N -0.873 119.516 120.400 -0.018 0.000 2.092 89 D HA -0.144 4.496 4.640 -0.000 0.000 0.193 89 D C 1.825 178.153 176.300 0.045 0.000 0.994 89 D CA 1.451 55.436 54.000 -0.026 0.000 0.828 89 D CB -0.570 40.151 40.800 -0.132 0.000 0.963 89 D HN 0.536 nan 8.370 nan 0.000 0.450 90 H N 0.185 119.301 119.070 0.077 0.000 2.387 90 H HA -0.033 4.522 4.556 -0.000 0.000 0.299 90 H C 2.403 177.828 175.328 0.162 0.000 1.099 90 H CA 0.661 56.771 56.048 0.103 0.000 1.315 90 H CB -0.443 29.360 29.762 0.069 0.000 1.380 90 H HN 0.186 nan 8.280 nan 0.000 0.513 91 L N 0.360 121.747 121.223 0.274 0.000 2.093 91 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 91 L C 2.435 179.547 176.870 0.403 0.000 1.085 91 L CA 0.999 56.025 54.840 0.309 0.000 0.755 91 L CB -0.249 41.901 42.059 0.152 0.000 0.904 91 L HN 0.253 nan 8.230 nan 0.000 0.435 92 E N -0.285 120.080 120.200 0.276 0.000 2.077 92 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 92 E C 2.287 179.025 176.600 0.229 0.000 0.989 92 E CA 1.287 57.830 56.400 0.238 0.000 0.800 92 E CB -0.085 29.717 29.700 0.170 0.000 0.746 92 E HN 0.258 nan 8.360 nan 0.000 0.452 93 V N 1.324 121.372 119.914 0.223 0.000 2.343 93 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 93 V C 2.032 178.230 176.094 0.174 0.000 1.051 93 V CA 1.810 64.222 62.300 0.186 0.000 1.036 93 V CB -0.568 31.364 31.823 0.181 0.000 0.654 93 V HN 0.235 nan 8.190 nan 0.000 0.451 94 F N 1.713 121.727 119.950 0.107 0.000 2.065 94 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 94 F C 2.333 178.099 175.800 -0.056 0.000 1.112 94 F CA 1.910 59.926 58.000 0.027 0.000 1.212 94 F CB -0.688 38.329 39.000 0.028 0.000 0.975 94 F HN 0.075 nan 8.300 nan 0.000 0.476 95 A N -0.845 121.954 122.820 -0.034 0.000 1.908 95 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 95 A C 2.203 179.600 177.584 -0.310 0.000 1.181 95 A CA 2.083 53.946 52.037 -0.290 0.000 0.627 95 A CB -1.579 17.351 19.000 -0.116 0.000 0.818 95 A HN 0.749 nan 8.150 nan 0.000 0.445 96 H N -0.814 118.123 119.070 -0.221 0.000 2.326 96 H HA -0.129 4.427 4.556 -0.000 0.000 0.301 96 H C 1.648 176.842 175.328 -0.223 0.000 1.081 96 H CA 1.046 56.992 56.048 -0.169 0.000 1.334 96 H CB 0.083 29.835 29.762 -0.017 0.000 1.385 96 H HN 0.408 nan 8.280 nan 0.000 0.504 97 D N 0.656 121.001 120.400 -0.092 0.000 2.116 97 D HA -0.179 4.461 4.640 -0.000 0.000 0.193 97 D C 2.267 178.388 176.300 -0.298 0.000 0.998 97 D CA 0.865 54.781 54.000 -0.140 0.000 0.836 97 D CB -0.471 40.304 40.800 -0.041 0.000 0.951 97 D HN 0.289 nan 8.370 nan 0.000 0.449 98 L N 0.693 121.554 121.223 -0.603 0.000 1.989 98 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 98 L C 2.240 178.795 176.870 -0.525 0.000 1.071 98 L CA 1.521 55.972 54.840 -0.649 0.000 0.749 98 L CB -0.796 40.724 42.059 -0.898 0.000 0.890 98 L HN 0.042 nan 8.230 nan 0.000 0.431 99 L N -0.646 120.214 121.223 -0.605 0.000 2.012 99 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 99 L C 2.329 178.837 176.870 -0.603 0.000 1.073 99 L CA 1.818 56.155 54.840 -0.838 0.000 0.748 99 L CB -0.707 40.514 42.059 -1.397 0.000 0.891 99 L HN 0.352 nan 8.230 nan 0.000 0.431 100 D N -0.736 119.491 120.400 -0.288 0.000 2.117 100 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 100 D C 2.193 178.476 176.300 -0.028 0.000 0.987 100 D CA 0.950 54.970 54.000 0.032 0.000 0.829 100 D CB 0.140 41.001 40.800 0.103 0.000 0.961 100 D HN -0.018 nan 8.370 nan 0.000 0.460 101 V N 0.360 120.215 119.914 -0.099 0.000 2.295 101 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 101 V C 2.481 178.505 176.094 -0.116 0.000 1.049 101 V CA 1.321 63.574 62.300 -0.077 0.000 1.024 101 V CB -0.445 31.333 31.823 -0.075 0.000 0.648 101 V HN 0.313 nan 8.190 nan 0.000 0.447 102 L N 0.147 121.230 121.223 -0.234 0.000 2.083 102 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 102 L C 2.503 179.310 176.870 -0.105 0.000 1.083 102 L CA 1.573 56.224 54.840 -0.315 0.000 0.752 102 L CB -0.743 40.971 42.059 -0.575 0.000 0.899 102 L HN 0.361 nan 8.230 nan 0.000 0.433 103 A N 0.251 123.053 122.820 -0.030 0.000 2.206 103 A HA 0.153 4.473 4.320 -0.000 0.000 0.211 103 A C 1.396 179.032 177.584 0.087 0.000 1.158 103 A CA 0.532 52.630 52.037 0.102 0.000 0.761 103 A CB -0.928 18.241 19.000 0.281 0.000 0.801 103 A HN 0.340 nan 8.150 nan 0.000 0.473 104 G N 0.587 109.417 108.800 0.050 0.000 2.380 104 G HA2 0.268 4.228 3.960 -0.000 0.000 0.242 104 G HA3 0.268 4.228 3.960 -0.000 0.000 0.242 104 G C 0.485 175.413 174.900 0.047 0.000 1.298 104 G CA 0.371 45.496 45.100 0.043 0.000 0.878 104 G HN 0.446 nan 8.290 nan 0.000 0.542 105 D N 1.646 122.070 120.400 0.040 0.000 2.117 105 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 105 D C 2.221 178.545 176.300 0.039 0.000 0.987 105 D CA 1.225 55.249 54.000 0.040 0.000 0.829 105 D CB -0.468 40.350 40.800 0.031 0.000 0.961 105 D HN 0.209 nan 8.370 nan 0.000 0.460 106 V N 0.569 120.503 119.914 0.034 0.000 2.358 106 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 106 V C 2.803 178.921 176.094 0.040 0.000 1.047 106 V CA 1.777 64.098 62.300 0.034 0.000 1.035 106 V CB -0.880 30.959 31.823 0.027 0.000 0.658 106 V HN 0.369 nan 8.190 nan 0.000 0.452 107 S N -0.083 115.641 115.700 0.041 0.000 2.356 107 S HA -0.176 4.294 4.470 -0.000 0.000 0.223 107 S C 2.009 176.660 174.600 0.086 0.000 1.032 107 S CA 1.761 59.994 58.200 0.056 0.000 1.005 107 S CB -0.388 62.838 63.200 0.044 0.000 0.867 107 S HN 0.491 nan 8.310 nan 0.000 0.449 108 L N 1.074 122.351 121.223 0.090 0.000 2.042 108 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 108 L C 3.029 179.934 176.870 0.058 0.000 1.076 108 L CA 1.398 56.296 54.840 0.098 0.000 0.749 108 L CB -0.705 41.406 42.059 0.088 0.000 0.893 108 L HN 0.462 nan 8.230 nan 0.000 0.432 109 A N -0.195 122.653 122.820 0.046 0.000 1.930 109 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 109 A C 2.235 179.837 177.584 0.030 0.000 1.175 109 A CA 1.281 53.338 52.037 0.033 0.000 0.627 109 A CB -0.597 18.422 19.000 0.032 0.000 0.815 109 A HN 0.347 nan 8.150 nan 0.000 0.443 110 L N -0.282 120.963 121.223 0.036 0.000 2.056 110 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 110 L C 2.421 179.308 176.870 0.028 0.000 1.078 110 L CA 1.093 55.952 54.840 0.031 0.000 0.749 110 L CB -0.616 41.465 42.059 0.036 0.000 0.901 110 L HN 0.404 nan 8.230 nan 0.000 0.433 111 N N 0.335 119.058 118.700 0.039 0.000 2.069 111 N HA -0.190 4.550 4.740 -0.000 0.000 0.191 111 N C 1.957 177.463 175.510 -0.007 0.000 1.031 111 N CA 1.381 54.444 53.050 0.022 0.000 0.852 111 N CB -0.172 38.340 38.487 0.041 0.000 1.018 111 N HN 0.335 nan 8.380 nan 0.000 0.423 112 R N 0.694 121.191 120.500 -0.004 0.000 2.096 112 R HA -0.144 4.196 4.340 -0.000 0.000 0.240 112 R C 2.311 178.609 176.300 -0.004 0.000 1.139 112 R CA 1.033 57.127 56.100 -0.010 0.000 0.952 112 R CB -0.543 29.757 30.300 -0.000 0.000 0.854 112 R HN 0.169 nan 8.270 nan 0.000 0.436 113 L N 0.669 121.894 121.223 0.004 0.000 1.994 113 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 113 L C 2.293 179.164 176.870 0.002 0.000 1.071 113 L CA 2.167 57.011 54.840 0.005 0.000 0.745 113 L CB -0.662 41.402 42.059 0.009 0.000 0.892 113 L HN 0.143 nan 8.230 nan 0.000 0.431 114 A N -0.419 122.403 122.820 0.003 0.000 1.933 114 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 114 A C 2.269 179.850 177.584 -0.005 0.000 1.175 114 A CA 2.055 54.093 52.037 0.002 0.000 0.628 114 A CB -0.940 18.064 19.000 0.005 0.000 0.814 114 A HN 0.561 nan 8.150 nan 0.000 0.444 115 I N -0.387 120.176 120.570 -0.012 0.000 2.179 115 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 115 I C 2.671 178.780 176.117 -0.013 0.000 1.088 115 I CA 1.184 62.472 61.300 -0.019 0.000 1.357 115 I CB -0.550 37.428 38.000 -0.035 0.000 1.051 115 I HN 0.390 nan 8.210 nan 0.000 0.409 116 G N -0.195 108.599 108.800 -0.009 0.000 2.470 116 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 116 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 116 G C 1.584 176.483 174.900 -0.002 0.000 1.121 116 G CA 0.376 45.473 45.100 -0.005 0.000 0.766 116 G HN 0.315 nan 8.290 nan 0.000 0.553 117 Q N 0.112 119.912 119.800 -0.000 0.000 2.250 117 Q HA 0.183 4.523 4.340 -0.000 0.000 0.200 117 Q C 2.936 178.936 176.000 0.001 0.000 0.941 117 Q CA 0.888 56.693 55.803 0.003 0.000 0.872 117 Q CB -0.306 28.435 28.738 0.005 0.000 0.965 117 Q HN 0.436 nan 8.270 nan 0.000 0.480 118 A N 1.746 124.565 122.820 -0.002 0.000 1.940 118 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 118 A C 1.430 179.013 177.584 -0.003 0.000 1.176 118 A CA 1.210 53.245 52.037 -0.003 0.000 0.631 118 A CB -0.545 18.451 19.000 -0.008 0.000 0.814 118 A HN 0.349 nan 8.150 nan 0.000 0.446 119 S N 1.394 117.092 115.700 -0.003 0.000 2.962 119 S HA 0.399 4.869 4.470 -0.000 0.000 0.320 119 S C 0.288 174.888 174.600 0.000 0.000 1.186 119 S CA -0.248 57.951 58.200 -0.002 0.000 1.180 119 S CB -0.600 62.598 63.200 -0.003 0.000 1.491 119 S HN 0.561 nan 8.310 nan 0.000 0.556 125 L N 0.978 122.207 121.223 0.010 0.000 2.079 125 L HA 0.039 4.379 4.340 -0.000 0.000 0.210 125 L C 2.161 179.036 176.870 0.008 0.000 1.081 125 L CA 2.391 57.236 54.840 0.009 0.000 0.752 125 L CB -0.828 41.236 42.059 0.008 0.000 0.896 125 L HN 0.418 nan 8.230 nan 0.000 0.433 126 G N -0.551 108.252 108.800 0.005 0.000 2.442 126 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 126 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 126 G C 1.128 176.031 174.900 0.004 0.000 1.141 126 G CA 1.102 46.204 45.100 0.003 0.000 0.763 126 G HN 0.427 nan 8.290 nan 0.000 0.554 127 D N 0.058 120.460 120.400 0.004 0.000 2.178 127 D HA -0.034 4.606 4.640 -0.000 0.000 0.202 127 D C 2.303 178.608 176.300 0.008 0.000 0.974 127 D CA 0.174 54.176 54.000 0.004 0.000 0.841 127 D CB -0.101 40.702 40.800 0.005 0.000 0.953 127 D HN 0.287 nan 8.370 nan 0.000 0.478 128 L N 0.141 121.371 121.223 0.011 0.000 2.056 128 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 128 L C 1.756 178.636 176.870 0.017 0.000 1.078 128 L CA 0.677 55.526 54.840 0.014 0.000 0.749 128 L CB 0.046 42.114 42.059 0.016 0.000 0.901 128 L HN 0.130 nan 8.230 nan 0.000 0.433 129 L N -1.314 119.920 121.223 0.018 0.000 2.131 129 L HA -0.168 4.172 4.340 -0.000 0.000 0.206 129 L C 2.433 179.316 176.870 0.021 0.000 1.087 129 L CA 1.231 56.086 54.840 0.025 0.000 0.767 129 L CB -1.253 40.824 42.059 0.030 0.000 0.917 129 L HN 0.244 nan 8.230 nan 0.000 0.441 130 L N 0.077 121.306 121.223 0.011 0.000 2.046 130 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 130 L C 2.466 179.338 176.870 0.002 0.000 1.077 130 L CA 1.746 56.587 54.840 0.001 0.000 0.747 130 L CB -0.556 41.500 42.059 -0.006 0.000 0.896 130 L HN 0.311 nan 8.230 nan 0.000 0.432 131 E N -1.874 118.330 120.200 0.007 0.000 2.190 131 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 131 E C 1.930 178.538 176.600 0.014 0.000 0.978 131 E CA 0.519 56.924 56.400 0.008 0.000 0.839 131 E CB 0.260 29.965 29.700 0.008 0.000 0.787 131 E HN 0.269 nan 8.360 nan 0.000 0.473 132 R N -0.630 119.881 120.500 0.018 0.000 2.513 132 R HA 0.108 4.448 4.340 -0.000 0.000 0.245 132 R C 1.892 178.208 176.300 0.027 0.000 0.908 132 R CA 0.557 56.670 56.100 0.021 0.000 1.023 132 R CB 0.273 30.584 30.300 0.019 0.000 1.338 132 R HN 0.133 nan 8.270 nan 0.000 0.575 133 G N 0.272 109.089 108.800 0.029 0.000 2.448 133 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 133 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 133 G C 1.348 176.275 174.900 0.045 0.000 1.127 133 G CA 0.460 45.581 45.100 0.036 0.000 0.766 133 G HN 0.216 nan 8.290 nan 0.000 0.552 134 R N -0.520 120.008 120.500 0.047 0.000 2.590 134 R HA 0.234 4.574 4.340 -0.000 0.000 0.410 134 R C 2.032 178.369 176.300 0.061 0.000 1.010 134 R CA -0.223 55.913 56.100 0.061 0.000 1.155 134 R CB 0.146 30.493 30.300 0.079 0.000 1.455 134 R HN 0.318 nan 8.270 nan 0.000 0.567 135 R N 0.232 120.761 120.500 0.048 0.000 2.096 135 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 135 R C 1.331 177.650 176.300 0.031 0.000 1.127 135 R CA 1.480 57.603 56.100 0.039 0.000 0.968 135 R CB 0.110 30.429 30.300 0.032 0.000 0.861 135 R HN 0.181 nan 8.270 nan 0.000 0.440 136 Q N 0.356 120.185 119.800 0.048 0.000 2.062 136 Q HA -0.069 4.271 4.340 -0.000 0.000 0.196 136 Q C 2.257 178.210 176.000 -0.077 0.000 0.967 136 Q CA 0.855 56.700 55.803 0.069 0.000 0.832 136 Q CB -0.024 28.838 28.738 0.207 0.000 0.899 136 Q HN 0.375 nan 8.270 nan 0.000 0.442 137 I N 1.930 122.416 120.570 -0.140 0.000 2.151 137 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 137 I C 1.651 177.746 176.117 -0.037 0.000 1.080 137 I CA 1.625 62.783 61.300 -0.236 0.000 1.339 137 I CB -0.957 36.974 38.000 -0.114 0.000 1.039 137 I HN 0.171 nan 8.210 nan 0.000 0.409 138 D N -0.232 120.187 120.400 0.031 0.000 2.144 138 D HA -0.154 4.486 4.640 -0.000 0.000 0.200 138 D C 2.348 178.537 176.300 -0.184 0.000 0.978 138 D CA 0.844 54.855 54.000 0.019 0.000 0.833 138 D CB -0.233 40.662 40.800 0.158 0.000 0.961 138 D HN 0.250 nan 8.370 nan 0.000 0.470 139 R N 0.334 120.766 120.500 -0.115 0.000 2.092 139 R HA -0.039 4.301 4.340 -0.000 0.000 0.231 139 R C 2.222 178.414 176.300 -0.181 0.000 1.119 139 R CA 0.570 56.597 56.100 -0.122 0.000 0.970 139 R CB 0.144 30.413 30.300 -0.051 0.000 0.864 139 R HN -0.062 nan 8.270 nan 0.000 0.440 140 R N 0.710 121.095 120.500 -0.193 0.000 2.097 140 R HA -0.136 4.204 4.340 -0.000 0.000 0.236 140 R C 1.931 177.986 176.300 -0.409 0.000 1.135 140 R CA 2.119 58.088 56.100 -0.217 0.000 0.934 140 R CB -0.796 29.362 30.300 -0.236 0.000 0.846 140 R HN 0.300 nan 8.270 nan 0.000 0.431 141 A N 1.093 123.502 122.820 -0.685 0.000 1.902 141 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 141 A C 2.339 179.454 177.584 -0.781 0.000 1.181 141 A CA 1.602 52.944 52.037 -1.157 0.000 0.623 141 A CB -0.421 17.528 19.000 -1.752 0.000 0.818 141 A HN 0.389 nan 8.150 nan 0.000 0.443 142 R N -0.883 119.247 120.500 -0.616 0.000 2.075 142 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 142 R C 2.426 178.582 176.300 -0.239 0.000 1.126 142 R CA 1.045 56.922 56.100 -0.371 0.000 0.963 142 R CB -0.714 29.438 30.300 -0.247 0.000 0.858 142 R HN 0.521 nan 8.270 nan 0.000 0.435 143 G N 1.698 110.366 108.800 -0.220 0.000 2.476 143 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 143 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 143 G C 1.308 176.124 174.900 -0.140 0.000 1.164 143 G CA 0.483 45.496 45.100 -0.146 0.000 0.768 143 G HN 0.077 nan 8.290 nan 0.000 0.560 144 L N 0.749 121.849 121.223 -0.205 0.000 2.017 144 L HA 0.054 4.394 4.340 -0.000 0.000 0.208 144 L C 2.854 179.663 176.870 -0.102 0.000 1.073 144 L CA 1.196 55.934 54.840 -0.170 0.000 0.745 144 L CB -0.552 41.350 42.059 -0.261 0.000 0.894 144 L HN 0.263 nan 8.230 nan 0.000 0.432 145 I N -1.176 119.302 120.570 -0.153 0.000 2.252 145 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 145 I C 2.425 178.600 176.117 0.098 0.000 1.102 145 I CA 0.950 62.227 61.300 -0.039 0.000 1.385 145 I CB -0.236 37.656 38.000 -0.181 0.000 1.064 145 I HN 0.269 nan 8.210 nan 0.000 0.414 146 E N 1.687 121.909 120.200 0.036 0.000 2.051 146 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 146 E C 2.141 178.774 176.600 0.054 0.000 0.991 146 E CA 1.862 58.306 56.400 0.074 0.000 0.799 146 E CB -0.279 29.433 29.700 0.019 0.000 0.748 146 E HN 0.383 nan 8.360 nan 0.000 0.449 147 A N 0.287 123.123 122.820 0.026 0.000 1.917 147 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 147 A C 2.504 180.140 177.584 0.087 0.000 1.182 147 A CA 2.184 54.246 52.037 0.041 0.000 0.633 147 A CB -1.464 17.553 19.000 0.028 0.000 0.819 147 A HN 0.424 nan 8.150 nan 0.000 0.448 148 G N -0.896 107.976 108.800 0.121 0.000 2.446 148 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 148 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 148 G C 1.757 176.730 174.900 0.122 0.000 1.168 148 G CA 1.061 46.272 45.100 0.185 0.000 0.771 148 G HN 0.549 nan 8.290 nan 0.000 0.551 149 R N 0.248 120.802 120.500 0.091 0.000 2.080 149 R HA -0.036 4.304 4.340 -0.000 0.000 0.236 149 R C 2.784 179.032 176.300 -0.087 0.000 1.137 149 R CA 1.282 57.353 56.100 -0.049 0.000 0.943 149 R CB -0.314 29.943 30.300 -0.072 0.000 0.846 149 R HN 0.242 nan 8.270 nan 0.000 0.431 150 R N -0.339 120.134 120.500 -0.045 0.000 2.139 150 R HA -0.083 4.256 4.340 -0.000 0.000 0.243 150 R C 1.877 178.110 176.300 -0.111 0.000 1.145 150 R CA 1.733 57.794 56.100 -0.064 0.000 0.976 150 R CB -0.126 30.156 30.300 -0.029 0.000 0.866 150 R HN 0.179 nan 8.270 nan 0.000 0.449 151 S N -1.029 114.592 115.700 -0.132 0.000 2.575 151 S HA 0.142 4.612 4.470 -0.000 0.000 0.215 151 S C 1.019 175.256 174.600 -0.605 0.000 0.966 151 S CA 0.541 58.575 58.200 -0.277 0.000 0.911 151 S CB 1.129 64.260 63.200 -0.115 0.000 0.780 151 S HN 0.660 nan 8.310 nan 0.000 0.514 152 G N 0.634 109.197 108.800 -0.395 0.000 2.143 152 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.249 152 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.249 152 G C 0.393 175.086 174.900 -0.345 0.000 0.981 152 G CA 0.424 45.300 45.100 -0.372 0.000 0.665 152 G HN 0.578 nan 8.290 nan 0.000 0.528 153 Y N -0.394 119.868 120.300 -0.063 0.000 2.510 153 Y HA 0.535 5.085 4.550 -0.000 0.000 0.273 153 Y C 1.587 177.433 175.900 -0.091 0.000 1.119 153 Y CA 0.123 58.176 58.100 -0.078 0.000 1.286 153 Y CB 0.413 38.840 38.460 -0.056 0.000 1.061 153 Y HN 0.277 nan 8.280 nan 0.000 0.542 154 L N 0.813 122.065 121.223 0.049 0.000 2.386 154 L HA 0.558 4.898 4.340 -0.000 0.000 0.271 154 L C -0.324 176.460 176.870 -0.143 0.000 0.993 154 L CA -0.963 53.893 54.840 0.026 0.000 0.819 154 L CB 2.675 44.843 42.059 0.182 0.000 1.294 154 L HN -0.121 nan 8.230 nan 0.000 0.414 155 R N 3.314 123.757 120.500 -0.094 0.000 2.561 155 R HA 0.784 5.124 4.340 -0.000 0.000 0.297 155 R C -1.918 174.353 176.300 -0.048 0.000 0.969 155 R CA -0.362 55.604 56.100 -0.224 0.000 0.879 155 R CB 1.633 31.875 30.300 -0.098 0.000 1.178 155 R HN 0.543 nan 8.270 nan 0.000 0.445 156 F N 0.453 120.448 119.950 0.074 0.000 2.703 156 F HA 0.358 4.885 4.527 -0.000 0.000 0.308 156 F C -0.095 175.740 175.800 0.059 0.000 1.126 156 F CA -1.147 56.924 58.000 0.118 0.000 0.959 156 F CB 1.115 40.123 39.000 0.013 0.000 1.297 156 F HN 0.327 nan 8.300 nan 0.000 0.441 157 D N 0.003 120.581 120.400 0.297 0.000 2.144 157 D HA -0.079 4.560 4.640 -0.000 0.000 0.200 157 D C -0.295 176.150 176.300 0.240 0.000 0.978 157 D CA 2.013 56.130 54.000 0.195 0.000 0.833 157 D CB 0.232 41.119 40.800 0.145 0.000 0.961 157 D HN 0.561 nan 8.370 nan 0.000 0.470 158 D N -1.294 119.286 120.400 0.301 0.000 2.736 158 D HA 0.330 4.969 4.640 -0.000 0.000 0.243 158 D C 0.363 176.667 176.300 0.006 0.000 1.304 158 D CA -0.546 53.559 54.000 0.175 0.000 0.934 158 D CB 1.700 42.554 40.800 0.091 0.000 1.382 158 D HN -0.117 nan 8.370 nan 0.000 0.571 159 A N 3.719 126.507 122.820 -0.054 0.000 1.933 159 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 159 A C 1.686 179.056 177.584 -0.357 0.000 1.175 159 A CA 1.366 53.091 52.037 -0.520 0.000 0.628 159 A CB -0.300 18.615 19.000 -0.141 0.000 0.814 159 A HN 0.703 nan 8.150 nan 0.000 0.444 160 E N -0.925 119.196 120.200 -0.131 0.000 2.150 160 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 160 E C 2.007 178.576 176.600 -0.052 0.000 0.985 160 E CA 1.166 57.540 56.400 -0.043 0.000 0.814 160 E CB -0.038 29.654 29.700 -0.013 0.000 0.752 160 E HN 0.696 nan 8.360 nan 0.000 0.466 161 E N 0.912 121.069 120.200 -0.071 0.000 2.107 161 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 161 E C 1.826 178.396 176.600 -0.049 0.000 0.982 161 E CA 1.201 57.586 56.400 -0.024 0.000 0.809 161 E CB -0.142 29.577 29.700 0.031 0.000 0.756 161 E HN 0.219 nan 8.360 nan 0.000 0.459 162 A N -0.000 122.638 122.820 -0.304 0.000 1.908 162 A HA -0.206 4.113 4.320 -0.000 0.000 0.218 162 A C 2.228 179.783 177.584 -0.047 0.000 1.181 162 A CA 1.688 53.380 52.037 -0.576 0.000 0.627 162 A CB -1.071 17.197 19.000 -1.220 0.000 0.818 162 A HN 0.530 nan 8.150 nan 0.000 0.445 163 Y N 0.504 120.683 120.300 -0.201 0.000 2.200 163 Y HA -0.152 4.398 4.550 -0.000 0.000 0.290 163 Y C 2.420 178.360 175.900 0.068 0.000 1.137 163 Y CA 1.666 59.728 58.100 -0.063 0.000 1.163 163 Y CB -0.702 37.685 38.460 -0.121 0.000 0.988 163 Y HN 0.352 nan 8.280 nan 0.000 0.518 164 R N -0.312 120.144 120.500 -0.074 0.000 2.112 164 R HA -0.196 4.144 4.340 -0.000 0.000 0.242 164 R C 2.350 178.686 176.300 0.060 0.000 1.137 164 R CA 2.159 58.190 56.100 -0.116 0.000 0.944 164 R CB -0.450 29.803 30.300 -0.078 0.000 0.857 164 R HN 0.341 nan 8.270 nan 0.000 0.435 165 S N 0.255 116.070 115.700 0.192 0.000 2.356 165 S HA -0.150 4.320 4.470 -0.000 0.000 0.223 165 S C 1.500 176.344 174.600 0.406 0.000 1.032 165 S CA 1.246 59.637 58.200 0.319 0.000 1.005 165 S CB -0.467 63.033 63.200 0.499 0.000 0.867 165 S HN 0.349 nan 8.310 nan 0.000 0.449 166 F N 1.285 121.376 119.950 0.235 0.000 2.126 166 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 166 F C 2.092 177.950 175.800 0.096 0.000 1.096 166 F CA 0.873 58.928 58.000 0.091 0.000 1.255 166 F CB -0.981 37.833 39.000 -0.311 0.000 0.997 166 F HN 0.247 nan 8.300 nan 0.000 0.479 167 Y N 0.400 120.681 120.300 -0.032 0.000 2.163 167 Y HA -0.004 4.546 4.550 -0.000 0.000 0.288 167 Y C 2.566 178.387 175.900 -0.131 0.000 1.136 167 Y CA 1.813 59.795 58.100 -0.197 0.000 1.147 167 Y CB -0.982 37.252 38.460 -0.375 0.000 0.987 167 Y HN 0.034 nan 8.280 nan 0.000 0.509 168 G N 0.051 108.973 108.800 0.204 0.000 2.422 168 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 168 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 168 G C 1.682 176.625 174.900 0.073 0.000 1.146 168 G CA 1.088 46.273 45.100 0.143 0.000 0.769 168 G HN 0.441 nan 8.290 nan 0.000 0.547 169 L N 0.001 121.287 121.223 0.106 0.000 2.046 169 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 169 L C 2.829 179.697 176.870 -0.004 0.000 1.077 169 L CA 0.738 55.640 54.840 0.103 0.000 0.747 169 L CB -0.355 41.847 42.059 0.238 0.000 0.896 169 L HN 0.202 nan 8.230 nan 0.000 0.432 170 I N -1.129 119.356 120.570 -0.143 0.000 2.202 170 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 170 I C 2.187 178.152 176.117 -0.254 0.000 1.091 170 I CA 1.124 62.263 61.300 -0.270 0.000 1.368 170 I CB -0.185 37.502 38.000 -0.522 0.000 1.058 170 I HN 0.000 nan 8.210 nan 0.000 0.410 171 V N -1.137 118.615 119.914 -0.271 0.000 2.949 171 V HA -0.050 4.070 4.120 -0.000 0.000 0.245 171 V C 1.578 177.626 176.094 -0.077 0.000 1.086 171 V CA 0.857 63.013 62.300 -0.239 0.000 1.097 171 V CB 0.166 31.787 31.823 -0.337 0.000 0.762 171 V HN 0.564 nan 8.190 nan 0.000 0.470 172 S N 2.088 117.774 115.700 -0.024 0.000 4.041 172 S HA -0.372 4.098 4.470 -0.000 0.000 0.549 172 S C 1.191 175.814 174.600 0.039 0.000 1.977 172 S CA 2.267 60.481 58.200 0.023 0.000 4.160 172 S CB -1.214 61.997 63.200 0.018 0.000 0.741 172 S HN 0.875 nan 8.310 nan 0.000 0.622 173 D N 1.782 122.203 120.400 0.035 0.000 2.325 173 D HA 0.150 4.790 4.640 -0.000 0.000 0.225 173 D C 1.544 177.875 176.300 0.051 0.000 1.096 173 D CA 0.470 54.496 54.000 0.043 0.000 0.844 173 D CB -0.306 40.512 40.800 0.031 0.000 0.925 173 D HN 0.393 nan 8.370 nan 0.000 0.513 174 L N 0.223 121.473 121.223 0.045 0.000 2.141 174 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 174 L C 2.180 179.114 176.870 0.107 0.000 1.094 174 L CA 1.606 56.479 54.840 0.054 0.000 0.763 174 L CB -0.626 41.444 42.059 0.019 0.000 0.908 174 L HN 0.224 nan 8.230 nan 0.000 0.437 175 H N -1.683 117.379 119.070 -0.013 0.000 2.299 175 H HA -0.130 4.426 4.556 -0.000 0.000 0.302 175 H C 2.140 177.475 175.328 0.012 0.000 1.078 175 H CA 1.612 57.659 56.048 -0.002 0.000 1.323 175 H CB 0.254 30.024 29.762 0.012 0.000 1.381 175 H HN 0.221 nan 8.280 nan 0.000 0.498 176 V N 1.636 121.556 119.914 0.010 0.000 2.250 176 V HA -0.292 3.828 4.120 -0.000 0.000 0.250 176 V C 1.542 177.630 176.094 -0.010 0.000 1.060 176 V CA 1.744 64.014 62.300 -0.050 0.000 1.030 176 V CB -0.525 31.282 31.823 -0.028 0.000 0.643 176 V HN 0.386 nan 8.190 nan 0.000 0.445 180 L N 0.617 121.835 121.223 -0.009 0.000 2.478 180 L HA 0.169 4.509 4.340 -0.000 0.000 0.223 180 L C 1.439 178.312 176.870 0.006 0.000 1.140 180 L CA 1.437 56.275 54.840 -0.004 0.000 0.842 180 L CB -0.065 41.992 42.059 -0.003 0.000 0.953 180 L HN 0.571 nan 8.230 nan 0.000 0.452 181 G N -0.529 108.280 108.800 0.015 0.000 2.205 181 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.180 181 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.180 181 G C 0.113 175.026 174.900 0.021 0.000 1.004 181 G CA -0.399 44.712 45.100 0.017 0.000 0.670 181 G HN 0.299 nan 8.290 nan 0.000 0.496 182 E N 1.145 121.360 120.200 0.025 0.000 2.324 182 E HA 0.558 4.908 4.350 -0.000 0.000 0.271 182 E C 0.886 177.506 176.600 0.034 0.000 1.028 182 E CA 0.142 56.558 56.400 0.026 0.000 0.890 182 E CB 0.653 30.369 29.700 0.028 0.000 1.004 182 E HN 0.628 nan 8.360 nan 0.000 0.431 183 A N 6.126 128.960 122.820 0.023 0.000 2.425 183 A HA 0.312 4.632 4.320 -0.000 0.000 0.249 183 A C -2.015 175.582 177.584 0.022 0.000 1.084 183 A CA -1.136 50.913 52.037 0.020 0.000 0.781 183 A CB 0.053 19.054 19.000 0.001 0.000 1.019 183 A HN 0.567 nan 8.150 nan 0.000 0.490 184 P HA 0.236 nan 4.420 nan 0.000 0.276 184 P C -0.876 176.388 177.300 -0.059 0.000 1.244 184 P CA -0.449 62.677 63.100 0.043 0.000 0.801 184 P CB 0.593 32.371 31.700 0.131 0.000 1.006 185 D N 1.171 121.545 120.400 -0.043 0.000 2.399 185 D HA 0.059 4.699 4.640 -0.000 0.000 0.241 185 D C 0.648 176.787 176.300 -0.268 0.000 1.133 185 D CA 0.290 54.231 54.000 -0.100 0.000 0.890 185 D CB 0.512 41.287 40.800 -0.041 0.000 1.201 185 D HN 0.135 nan 8.370 nan 0.000 0.432 186 K N 2.327 122.577 120.400 -0.250 0.000 2.502 186 K HA 0.040 4.360 4.320 -0.000 0.000 0.244 186 K C -0.226 176.219 176.600 -0.258 0.000 1.249 186 K CA 0.005 56.086 56.287 -0.342 0.000 1.193 186 K CB -0.117 32.253 32.500 -0.216 0.000 1.674 186 K HN 0.416 nan 8.250 nan 0.000 0.302 187 D N -0.346 119.899 120.400 -0.259 0.000 2.940 187 D HA 0.001 4.641 4.640 -0.000 0.000 0.366 187 D C 0.561 176.858 176.300 -0.005 0.000 1.446 187 D CA -0.412 53.526 54.000 -0.104 0.000 0.780 187 D CB -0.369 40.405 40.800 -0.044 0.000 1.206 187 D HN -0.097 nan 8.370 nan 0.000 0.454 188 F N 0.987 120.797 119.950 -0.234 0.000 2.171 188 F HA -0.096 4.431 4.527 -0.000 0.000 0.300 188 F C 2.604 178.045 175.800 -0.599 0.000 1.090 188 F CA 0.490 58.239 58.000 -0.419 0.000 1.293 188 F CB -1.081 37.633 39.000 -0.477 0.000 1.013 188 F HN 0.143 nan 8.300 nan 0.000 0.486 189 S N -0.217 115.248 115.700 -0.393 0.000 2.359 189 S HA -0.176 4.294 4.470 -0.000 0.000 0.224 189 S C 2.354 176.915 174.600 -0.065 0.000 1.035 189 S CA 1.297 59.366 58.200 -0.219 0.000 1.018 189 S CB -0.505 62.682 63.200 -0.022 0.000 0.876 189 S HN 0.322 nan 8.310 nan 0.000 0.448 190 A N 1.365 124.164 122.820 -0.035 0.000 1.930 190 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 190 A C 2.036 179.624 177.584 0.006 0.000 1.175 190 A CA 1.861 53.898 52.037 -0.000 0.000 0.627 190 A CB -0.628 18.374 19.000 0.003 0.000 0.815 190 A HN 0.450 nan 8.150 nan 0.000 0.443 191 R N 0.479 120.977 120.500 -0.003 0.000 2.081 191 R HA -0.023 4.317 4.340 -0.000 0.000 0.235 191 R C 2.107 178.397 176.300 -0.016 0.000 1.131 191 R CA 2.038 58.135 56.100 -0.004 0.000 0.960 191 R CB -1.068 29.231 30.300 -0.002 0.000 0.856 191 R HN 0.373 nan 8.270 nan 0.000 0.436 192 A N 0.784 123.579 122.820 -0.043 0.000 1.877 192 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 192 A C 2.179 179.818 177.584 0.092 0.000 1.186 192 A CA 1.837 53.877 52.037 0.005 0.000 0.620 192 A CB -0.633 18.376 19.000 0.014 0.000 0.822 192 A HN 0.445 nan 8.150 nan 0.000 0.443 193 K N -0.076 120.371 120.400 0.079 0.000 2.044 193 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 193 K C 2.066 178.731 176.600 0.108 0.000 1.049 193 K CA 1.997 58.341 56.287 0.096 0.000 0.927 193 K CB -0.195 32.347 32.500 0.069 0.000 0.713 193 K HN 0.472 nan 8.250 nan 0.000 0.443 194 K N -0.235 120.216 120.400 0.086 0.000 2.057 194 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 194 K C 2.154 178.836 176.600 0.136 0.000 1.049 194 K CA 1.311 57.653 56.287 0.091 0.000 0.931 194 K CB -0.163 32.375 32.500 0.063 0.000 0.714 194 K HN 0.222 nan 8.250 nan 0.000 0.440 195 A N 0.949 123.859 122.820 0.150 0.000 1.969 195 A HA -0.096 4.223 4.320 -0.000 0.000 0.218 195 A C 2.337 180.174 177.584 0.422 0.000 1.169 195 A CA 1.218 53.398 52.037 0.239 0.000 0.635 195 A CB -0.481 18.603 19.000 0.140 0.000 0.810 195 A HN 0.069 nan 8.150 nan 0.000 0.445 196 V N -0.455 119.685 119.914 0.377 0.000 2.358 196 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 196 V C 2.569 178.829 176.094 0.277 0.000 1.047 196 V CA 1.829 64.346 62.300 0.362 0.000 1.035 196 V CB -0.717 31.275 31.823 0.282 0.000 0.658 196 V HN 0.366 nan 8.190 nan 0.000 0.452 197 V N 0.521 120.558 119.914 0.205 0.000 2.287 197 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 197 V C 2.733 178.927 176.094 0.166 0.000 1.053 197 V CA 2.267 64.662 62.300 0.159 0.000 1.027 197 V CB -1.231 30.658 31.823 0.110 0.000 0.646 197 V HN 0.564 nan 8.190 nan 0.000 0.447 198 A N -0.478 122.454 122.820 0.188 0.000 1.858 198 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 198 A C 2.129 179.847 177.584 0.224 0.000 1.190 198 A CA 2.091 54.235 52.037 0.179 0.000 0.617 198 A CB -0.821 18.292 19.000 0.187 0.000 0.827 198 A HN 0.506 nan 8.150 nan 0.000 0.443 199 F N 0.593 120.645 119.950 0.171 0.000 2.154 199 F HA -0.175 4.352 4.527 -0.000 0.000 0.301 199 F C 1.884 177.768 175.800 0.140 0.000 1.087 199 F CA 1.742 59.838 58.000 0.161 0.000 1.274 199 F CB -0.211 38.765 39.000 -0.039 0.000 1.009 199 F HN 0.142 nan 8.300 nan 0.000 0.485 200 L N -1.123 120.147 121.223 0.079 0.000 2.179 200 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 200 L C 2.261 179.211 176.870 0.134 0.000 1.096 200 L CA 1.383 56.242 54.840 0.031 0.000 0.779 200 L CB -1.057 41.083 42.059 0.134 0.000 0.922 200 L HN 0.083 nan 8.230 nan 0.000 0.443 201 T N 0.338 114.959 114.554 0.111 0.000 2.720 201 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 201 T C 1.868 176.527 174.700 -0.068 0.000 1.037 201 T CA 1.164 63.286 62.100 0.036 0.000 1.144 201 T CB -0.098 68.766 68.868 -0.006 0.000 0.864 201 T HN 0.021 nan 8.240 nan 0.000 0.444 202 L N -0.426 120.679 121.223 -0.197 0.000 2.044 202 L HA 0.092 4.432 4.340 -0.000 0.000 0.205 202 L C 1.396 177.856 176.870 -0.684 0.000 1.075 202 L CA 1.694 56.233 54.840 -0.502 0.000 0.747 202 L CB -0.765 40.877 42.059 -0.694 0.000 0.903 202 L HN 0.370 nan 8.230 nan 0.000 0.435 203 Y N -1.633 118.518 120.300 -0.248 0.000 2.500 203 Y HA 0.459 5.009 4.550 -0.000 0.000 0.246 203 Y C 1.279 177.062 175.900 -0.194 0.000 1.146 203 Y CA -0.582 57.378 58.100 -0.233 0.000 1.230 203 Y CB -0.247 37.970 38.460 -0.406 0.000 1.214 203 Y HN 0.006 nan 8.280 nan 0.000 0.526 204 G N 1.176 109.935 108.800 -0.068 0.000 2.403 204 G HA2 0.373 4.333 3.960 -0.000 0.000 0.259 204 G HA3 0.373 4.333 3.960 -0.000 0.000 0.259 204 G C 0.282 175.129 174.900 -0.088 0.000 1.244 204 G CA -0.195 44.812 45.100 -0.154 0.000 0.849 204 G HN 0.147 nan 8.290 nan 0.000 0.532 205 T N -0.558 113.939 114.554 -0.096 0.000 2.849 205 T HA 0.229 4.579 4.350 -0.000 0.000 0.284 205 T C 1.269 175.968 174.700 -0.001 0.000 1.004 205 T CA 0.008 62.092 62.100 -0.027 0.000 1.021 205 T CB 1.729 70.579 68.868 -0.031 0.000 1.013 205 T HN 0.608 nan 8.240 nan 0.000 0.527 206 E N 0.692 120.929 120.200 0.061 0.000 2.147 206 E HA -0.275 4.075 4.350 -0.000 0.000 0.199 206 E C 2.046 178.693 176.600 0.078 0.000 1.005 206 E CA 1.716 58.173 56.400 0.095 0.000 0.810 206 E CB -0.139 29.596 29.700 0.059 0.000 0.736 206 E HN 0.758 nan 8.360 nan 0.000 0.460 207 K N -0.060 120.375 120.400 0.057 0.000 2.032 207 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 207 K C 2.151 178.858 176.600 0.177 0.000 1.048 207 K CA 1.494 57.843 56.287 0.105 0.000 0.927 207 K CB -0.315 32.221 32.500 0.060 0.000 0.712 207 K HN 0.165 nan 8.250 nan 0.000 0.441 208 V N 1.257 121.260 119.914 0.149 0.000 2.343 208 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 208 V C 2.159 178.176 176.094 -0.130 0.000 1.051 208 V CA 1.855 64.137 62.300 -0.030 0.000 1.036 208 V CB -0.428 31.301 31.823 -0.157 0.000 0.654 208 V HN 0.449 nan 8.190 nan 0.000 0.451 209 H N 0.140 119.232 119.070 0.037 0.000 2.363 209 H HA -0.029 4.527 4.556 -0.000 0.000 0.301 209 H C 2.617 177.953 175.328 0.013 0.000 1.074 209 H CA 1.787 57.843 56.048 0.013 0.000 1.354 209 H CB -0.624 29.143 29.762 0.009 0.000 1.397 209 H HN 0.665 nan 8.280 nan 0.000 0.516 210 S N 0.237 116.019 115.700 0.138 0.000 2.428 210 S HA -0.110 4.360 4.470 -0.000 0.000 0.230 210 S C 1.994 176.630 174.600 0.061 0.000 1.014 210 S CA 1.115 59.366 58.200 0.085 0.000 0.957 210 S CB 0.156 63.398 63.200 0.071 0.000 0.784 210 S HN 0.494 nan 8.310 nan 0.000 0.499 211 E N 1.280 121.515 120.200 0.058 0.000 2.076 211 E HA 0.043 4.393 4.350 -0.000 0.000 0.190 211 E C 1.927 178.525 176.600 -0.004 0.000 0.979 211 E CA 0.677 57.097 56.400 0.033 0.000 0.807 211 E CB -0.235 29.497 29.700 0.054 0.000 0.761 211 E HN 0.556 nan 8.360 nan 0.000 0.454 212 L N 0.210 121.420 121.223 -0.020 0.000 2.265 212 L HA -0.042 4.298 4.340 -0.000 0.000 0.215 212 L C 2.151 179.031 176.870 0.016 0.000 1.117 212 L CA 0.882 55.713 54.840 -0.016 0.000 0.782 212 L CB -0.198 41.857 42.059 -0.006 0.000 0.914 212 L HN 0.251 nan 8.230 nan 0.000 0.441 213 G N -0.488 108.332 108.800 0.033 0.000 3.181 213 G HA2 0.339 4.299 3.960 -0.000 0.000 0.219 213 G HA3 0.339 4.299 3.960 -0.000 0.000 0.219 213 G C 0.944 175.857 174.900 0.021 0.000 1.182 213 G CA 0.314 45.432 45.100 0.031 0.000 0.791 213 G HN 0.463 nan 8.290 nan 0.000 0.537 214 G N 0.000 108.810 108.800 0.016 0.000 5.446 214 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 214 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 214 G CA 0.000 45.108 45.100 0.013 0.000 0.502 214 G HN 0.000 nan 8.290 nan 0.000 0.925