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 2hr2_1_D DATA FIRST_RESID 2 DATA SEQUENCE KPLKEVVGAY LALSDAQRQL VAGEYDEAAA NCRRAXEISH TXPPEEAFDH DATA SEQUENCE AGFDAFCHAG LAEALAGLRS FDEALHSADK ALHYFNRRGE LNQDEGKLWI DATA SEQUENCE SAVYSRALAL DGLGRGAEAX PEFKKVVEXI EERKGETPGK ERXXEVAIDR DATA SEQUENCE IAQLGA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.572 176.600 -0.046 0.000 0.988 2 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 2 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 3 P HA -0.065 nan 4.420 nan 0.000 0.217 3 P C 1.599 178.846 177.300 -0.088 0.000 1.150 3 P CA 0.978 64.036 63.100 -0.070 0.000 0.832 3 P CB -0.125 31.544 31.700 -0.052 0.000 0.787 4 L N 0.194 121.378 121.223 -0.065 0.000 2.093 4 L HA -0.058 4.282 4.340 0.000 0.000 0.208 4 L C 2.332 179.160 176.870 -0.070 0.000 1.085 4 L CA 1.859 56.658 54.840 -0.067 0.000 0.755 4 L CB -0.960 41.070 42.059 -0.049 0.000 0.904 4 L HN -0.205 nan 8.230 nan 0.000 0.435 5 K N -0.457 119.909 120.400 -0.057 0.000 2.147 5 K HA -0.180 4.140 4.320 0.000 0.000 0.205 5 K C 1.854 178.418 176.600 -0.059 0.000 1.049 5 K CA 1.629 57.888 56.287 -0.047 0.000 0.936 5 K CB -0.071 32.408 32.500 -0.034 0.000 0.722 5 K HN 0.500 nan 8.250 nan 0.000 0.446 6 E N 0.393 120.539 120.200 -0.089 0.000 2.158 6 E HA -0.097 4.253 4.350 0.000 0.000 0.191 6 E C 2.009 178.501 176.600 -0.180 0.000 0.982 6 E CA 0.589 56.914 56.400 -0.126 0.000 0.823 6 E CB 0.098 29.706 29.700 -0.152 0.000 0.766 6 E HN -0.014 nan 8.360 nan 0.000 0.468 7 V N 0.804 120.603 119.914 -0.191 0.000 2.295 7 V HA -0.236 3.884 4.120 0.000 0.000 0.246 7 V C 2.252 178.326 176.094 -0.034 0.000 1.049 7 V CA 1.406 63.602 62.300 -0.175 0.000 1.024 7 V CB -0.321 31.429 31.823 -0.121 0.000 0.648 7 V HN 0.147 nan 8.190 nan 0.000 0.447 8 V N 0.794 120.681 119.914 -0.045 0.000 2.427 8 V HA -0.122 3.998 4.120 0.000 0.000 0.248 8 V C 2.637 178.775 176.094 0.072 0.000 1.051 8 V CA 1.967 64.272 62.300 0.009 0.000 1.048 8 V CB -1.366 30.446 31.823 -0.019 0.000 0.666 8 V HN 0.609 nan 8.190 nan 0.000 0.456 9 G N -0.141 108.676 108.800 0.028 0.000 2.440 9 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 9 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 9 G C 1.756 176.706 174.900 0.082 0.000 1.154 9 G CA 1.164 46.288 45.100 0.040 0.000 0.767 9 G HN 0.602 nan 8.290 nan 0.000 0.552 10 A N -0.181 122.681 122.820 0.071 0.000 1.873 10 A HA 0.076 4.396 4.320 0.000 0.000 0.215 10 A C 2.235 180.013 177.584 0.323 0.000 1.186 10 A CA 1.441 53.564 52.037 0.143 0.000 0.616 10 A CB -0.635 18.299 19.000 -0.110 0.000 0.823 10 A HN 0.348 nan 8.150 nan 0.000 0.442 11 Y N 0.281 120.666 120.300 0.141 0.000 2.165 11 Y HA -0.172 4.378 4.550 0.000 0.000 0.286 11 Y C 2.247 178.246 175.900 0.165 0.000 1.155 11 Y CA 1.718 59.950 58.100 0.219 0.000 1.164 11 Y CB -0.344 38.196 38.460 0.134 0.000 0.978 11 Y HN 0.187 nan 8.280 nan 0.000 0.513 12 L N -1.449 119.926 121.223 0.252 0.000 2.093 12 L HA -0.197 4.143 4.340 0.000 0.000 0.208 12 L C 2.619 179.559 176.870 0.117 0.000 1.085 12 L CA 0.966 55.899 54.840 0.154 0.000 0.755 12 L CB -0.879 41.245 42.059 0.109 0.000 0.904 12 L HN 0.202 nan 8.230 nan 0.000 0.435 13 A N 0.119 123.014 122.820 0.125 0.000 1.902 13 A HA -0.218 4.102 4.320 0.000 0.000 0.217 13 A C 2.201 179.832 177.584 0.079 0.000 1.181 13 A CA 1.556 53.651 52.037 0.095 0.000 0.623 13 A CB -0.583 18.479 19.000 0.103 0.000 0.818 13 A HN 0.317 nan 8.150 nan 0.000 0.443 14 L N -0.253 121.028 121.223 0.097 0.000 2.056 14 L HA -0.048 4.292 4.340 0.000 0.000 0.207 14 L C 2.503 179.382 176.870 0.015 0.000 1.078 14 L CA 2.400 57.251 54.840 0.018 0.000 0.749 14 L CB -0.591 41.440 42.059 -0.046 0.000 0.901 14 L HN 0.275 nan 8.230 nan 0.000 0.433 15 S N -0.214 115.515 115.700 0.048 0.000 2.368 15 S HA -0.176 4.294 4.470 0.000 0.000 0.225 15 S C 1.554 176.174 174.600 0.034 0.000 1.030 15 S CA 1.340 59.566 58.200 0.043 0.000 0.999 15 S CB -0.463 62.782 63.200 0.074 0.000 0.844 15 S HN 0.534 nan 8.310 nan 0.000 0.459 16 D N 1.826 122.251 120.400 0.041 0.000 2.104 16 D HA -0.043 4.597 4.640 0.000 0.000 0.194 16 D C 2.163 178.477 176.300 0.023 0.000 0.994 16 D CA 1.292 55.310 54.000 0.031 0.000 0.830 16 D CB -0.556 40.264 40.800 0.035 0.000 0.959 16 D HN 0.379 nan 8.370 nan 0.000 0.452 17 A N 0.794 123.628 122.820 0.024 0.000 1.908 17 A HA -0.263 4.057 4.320 0.000 0.000 0.218 17 A C 2.140 179.740 177.584 0.025 0.000 1.181 17 A CA 1.718 53.770 52.037 0.024 0.000 0.627 17 A CB -0.722 18.288 19.000 0.018 0.000 0.818 17 A HN 0.246 nan 8.150 nan 0.000 0.445 18 Q N -0.851 118.958 119.800 0.015 0.000 2.124 18 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 18 Q C 2.347 178.355 176.000 0.014 0.000 0.977 18 Q CA 1.455 57.266 55.803 0.013 0.000 0.850 18 Q CB -0.160 28.575 28.738 -0.006 0.000 0.901 18 Q HN 0.611 nan 8.270 nan 0.000 0.429 19 R N 0.342 120.848 120.500 0.010 0.000 2.115 19 R HA -0.109 4.231 4.340 0.000 0.000 0.226 19 R C 2.161 178.457 176.300 -0.008 0.000 1.100 19 R CA 1.087 57.189 56.100 0.003 0.000 0.980 19 R CB -0.073 30.229 30.300 0.004 0.000 0.875 19 R HN 0.372 nan 8.270 nan 0.000 0.445 20 Q N 0.546 120.342 119.800 -0.006 0.000 2.167 20 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 20 Q C 2.195 178.166 176.000 -0.049 0.000 0.970 20 Q CA 1.001 56.787 55.803 -0.029 0.000 0.855 20 Q CB -0.021 28.709 28.738 -0.012 0.000 0.911 20 Q HN 0.326 nan 8.270 nan 0.000 0.438 21 L N -0.257 120.978 121.223 0.021 0.000 2.017 21 L HA -0.197 4.143 4.340 0.000 0.000 0.208 21 L C 2.298 179.192 176.870 0.040 0.000 1.073 21 L CA 0.868 55.764 54.840 0.093 0.000 0.745 21 L CB -0.466 41.684 42.059 0.150 0.000 0.894 21 L HN 0.111 nan 8.230 nan 0.000 0.432 22 V N 0.057 119.982 119.914 0.018 0.000 2.407 22 V HA -0.277 3.843 4.120 0.000 0.000 0.248 22 V C 2.521 178.592 176.094 -0.038 0.000 1.055 22 V CA 1.821 64.124 62.300 0.006 0.000 1.049 22 V CB -0.802 31.023 31.823 0.003 0.000 0.662 22 V HN 0.501 nan 8.190 nan 0.000 0.455 23 A N -0.789 121.986 122.820 -0.074 0.000 2.206 23 A HA 0.357 4.677 4.320 0.000 0.000 0.211 23 A C 2.001 179.469 177.584 -0.194 0.000 1.158 23 A CA 1.072 53.048 52.037 -0.101 0.000 0.761 23 A CB -0.490 18.461 19.000 -0.081 0.000 0.801 23 A HN 1.232 nan 8.150 nan 0.000 0.473 24 G N -0.530 108.056 108.800 -0.357 0.000 2.143 24 G HA2 -0.242 3.718 3.960 0.000 0.000 0.249 24 G HA3 -0.242 3.718 3.960 0.000 0.000 0.249 24 G C -0.098 174.322 174.900 -0.800 0.000 0.981 24 G CA 0.312 44.957 45.100 -0.757 0.000 0.665 24 G HN 0.643 nan 8.290 nan 0.000 0.528 25 E N 0.443 120.364 120.200 -0.465 0.000 1.979 25 E HA 0.363 4.713 4.350 0.000 0.000 0.285 25 E C 0.762 177.263 176.600 -0.165 0.000 1.188 25 E CA -0.696 55.555 56.400 -0.249 0.000 1.214 25 E CB -0.024 29.604 29.700 -0.120 0.000 1.210 25 E HN 0.547 nan 8.360 nan 0.000 0.477 26 Y N 0.792 121.098 120.300 0.010 0.000 2.242 26 Y HA -0.193 4.357 4.550 0.000 0.000 0.291 26 Y C 1.845 177.748 175.900 0.004 0.000 1.137 26 Y CA 0.666 58.771 58.100 0.009 0.000 1.181 26 Y CB -0.097 38.366 38.460 0.006 0.000 0.989 26 Y HN 0.324 nan 8.280 nan 0.000 0.527 27 D N 0.289 120.770 120.400 0.135 0.000 2.104 27 D HA -0.159 4.481 4.640 0.000 0.000 0.194 27 D C 1.863 178.196 176.300 0.056 0.000 0.994 27 D CA 1.597 55.642 54.000 0.076 0.000 0.830 27 D CB -0.144 40.684 40.800 0.046 0.000 0.959 27 D HN 0.359 nan 8.370 nan 0.000 0.452 28 E N 0.770 120.993 120.200 0.039 0.000 2.072 28 E HA -0.034 4.316 4.350 0.000 0.000 0.191 28 E C 2.027 178.650 176.600 0.038 0.000 0.985 28 E CA 0.999 57.416 56.400 0.028 0.000 0.801 28 E CB -0.347 29.358 29.700 0.009 0.000 0.750 28 E HN 0.229 nan 8.360 nan 0.000 0.452 29 A N 1.001 123.854 122.820 0.055 0.000 1.902 29 A HA -0.107 4.213 4.320 0.000 0.000 0.217 29 A C 2.362 179.986 177.584 0.066 0.000 1.181 29 A CA 1.910 53.988 52.037 0.067 0.000 0.623 29 A CB -0.875 18.192 19.000 0.111 0.000 0.818 29 A HN 0.286 nan 8.150 nan 0.000 0.443 30 A N -0.069 122.797 122.820 0.077 0.000 1.877 30 A HA 0.137 4.457 4.320 0.000 0.000 0.216 30 A C 2.537 180.146 177.584 0.042 0.000 1.186 30 A CA 2.234 54.306 52.037 0.059 0.000 0.620 30 A CB -1.121 17.914 19.000 0.058 0.000 0.822 30 A HN 1.094 nan 8.150 nan 0.000 0.443 31 A N 0.201 123.045 122.820 0.040 0.000 1.908 31 A HA -0.219 4.101 4.320 0.000 0.000 0.218 31 A C 1.924 179.527 177.584 0.031 0.000 1.181 31 A CA 1.911 53.967 52.037 0.033 0.000 0.627 31 A CB -0.660 18.358 19.000 0.030 0.000 0.818 31 A HN 0.547 nan 8.150 nan 0.000 0.445 32 N N -0.276 118.443 118.700 0.031 0.000 2.244 32 N HA -0.115 4.625 4.740 0.000 0.000 0.183 32 N C 1.673 177.197 175.510 0.024 0.000 1.016 32 N CA 1.456 54.525 53.050 0.031 0.000 0.866 32 N CB -0.807 37.699 38.487 0.032 0.000 0.980 32 N HN 0.541 nan 8.380 nan 0.000 0.430 33 C N 0.757 120.063 119.300 0.010 0.000 2.446 33 C HA 0.011 4.471 4.460 0.000 0.000 0.277 33 C C 2.663 177.637 174.990 -0.027 0.000 1.275 33 C CA 0.318 59.320 59.018 -0.027 0.000 1.727 33 C CB -0.789 26.933 27.740 -0.030 0.000 2.010 33 C HN 0.471 nan 8.230 nan 0.000 0.486 34 R N 0.264 120.766 120.500 0.002 0.000 2.075 34 R HA -0.096 4.244 4.340 0.000 0.000 0.232 34 R C 2.468 178.791 176.300 0.039 0.000 1.126 34 R CA 1.141 57.251 56.100 0.018 0.000 0.963 34 R CB -0.337 29.982 30.300 0.032 0.000 0.858 34 R HN 0.503 nan 8.270 nan 0.000 0.435 35 R N 0.813 121.338 120.500 0.041 0.000 2.096 35 R HA -0.021 4.319 4.340 0.000 0.000 0.235 35 R C 0.756 177.101 176.300 0.074 0.000 1.127 35 R CA 0.965 57.096 56.100 0.052 0.000 0.968 35 R CB -0.135 30.192 30.300 0.045 0.000 0.861 35 R HN 0.169 nan 8.270 nan 0.000 0.440 39 I N 2.436 123.037 120.570 0.052 0.000 2.202 39 I HA -0.123 4.047 4.170 0.000 0.000 0.242 39 I C 2.814 178.874 176.117 -0.095 0.000 1.091 39 I CA 2.008 63.302 61.300 -0.010 0.000 1.368 39 I CB -0.301 37.692 38.000 -0.011 0.000 1.058 39 I HN 0.463 nan 8.210 nan 0.000 0.410 40 S N 0.083 115.698 115.700 -0.142 0.000 2.400 40 S HA -0.260 4.210 4.470 0.000 0.000 0.232 40 S C 1.677 176.127 174.600 -0.250 0.000 1.025 40 S CA 1.368 59.334 58.200 -0.390 0.000 0.993 40 S CB -0.852 62.136 63.200 -0.354 0.000 0.808 40 S HN 0.552 nan 8.310 nan 0.000 0.478 41 H N 1.880 120.976 119.070 0.043 0.000 2.547 41 H HA 0.236 4.792 4.556 0.000 0.000 0.266 41 H C 1.174 176.498 175.328 -0.008 0.000 0.988 41 H CA 0.724 56.795 56.048 0.039 0.000 1.147 41 H CB 0.042 29.825 29.762 0.034 0.000 1.365 41 H HN 0.667 nan 8.280 nan 0.000 0.589 45 P HA -0.032 nan 4.420 nan 0.000 0.221 45 P C 1.063 178.389 177.300 0.044 0.000 1.150 45 P CA 1.775 64.885 63.100 0.017 0.000 0.800 45 P CB 0.014 31.711 31.700 -0.005 0.000 0.787 46 E N 0.642 120.860 120.200 0.031 0.000 2.516 46 E HA -0.077 4.273 4.350 0.000 0.000 0.199 46 E C 0.824 177.448 176.600 0.040 0.000 1.069 46 E CA 0.317 56.736 56.400 0.032 0.000 0.876 46 E CB -0.715 28.996 29.700 0.018 0.000 0.843 46 E HN 0.443 nan 8.360 nan 0.000 0.530 47 E N 0.170 120.401 120.200 0.053 0.000 2.167 47 E HA 0.518 4.868 4.350 0.000 0.000 0.284 47 E C -0.296 176.364 176.600 0.100 0.000 1.016 47 E CA -0.042 56.389 56.400 0.052 0.000 0.817 47 E CB 1.288 31.000 29.700 0.020 0.000 1.080 47 E HN 0.285 nan 8.360 nan 0.000 0.397 48 A N 5.055 127.925 122.820 0.084 0.000 2.522 48 A HA 0.412 4.732 4.320 0.000 0.000 0.256 48 A C -0.831 176.851 177.584 0.162 0.000 1.086 48 A CA 0.211 52.307 52.037 0.099 0.000 0.763 48 A CB -0.516 18.516 19.000 0.053 0.000 1.024 48 A HN 0.596 nan 8.150 nan 0.000 0.502 49 F N 1.754 121.672 119.950 -0.054 0.000 2.690 49 F HA 0.323 4.850 4.527 -0.000 0.000 0.311 49 F C -1.084 174.629 175.800 -0.146 0.000 1.111 49 F CA -0.903 56.996 58.000 -0.169 0.000 1.003 49 F CB 1.582 40.364 39.000 -0.364 0.000 1.283 49 F HN 0.513 nan 8.300 nan 0.000 0.442 50 D N 3.497 123.484 120.400 -0.689 0.000 2.517 50 D HA 0.183 4.823 4.640 0.000 0.000 0.220 50 D C 0.898 176.951 176.300 -0.411 0.000 1.158 50 D CA 0.443 54.197 54.000 -0.411 0.000 0.992 50 D CB 0.033 40.620 40.800 -0.355 0.000 1.058 50 D HN 0.607 nan 8.370 nan 0.000 0.516 51 H N 1.546 120.608 119.070 -0.012 0.000 2.353 51 H HA -0.057 4.499 4.556 0.000 0.000 0.300 51 H C 2.034 177.332 175.328 -0.050 0.000 1.090 51 H CA 1.892 58.010 56.048 0.117 0.000 1.327 51 H CB 0.299 30.154 29.762 0.155 0.000 1.383 51 H HN 0.478 nan 8.280 nan 0.000 0.508 52 A N 0.353 123.174 122.820 0.001 0.000 1.865 52 A HA -0.144 4.176 4.320 0.000 0.000 0.217 52 A C 2.697 179.829 177.584 -0.754 0.000 1.191 52 A CA 1.769 53.694 52.037 -0.188 0.000 0.623 52 A CB -1.300 17.702 19.000 0.003 0.000 0.826 52 A HN 0.518 nan 8.150 nan 0.000 0.444 53 G N -1.668 106.641 108.800 -0.819 0.000 2.402 53 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 53 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 53 G C 1.482 175.559 174.900 -1.372 0.000 1.162 53 G CA 1.088 45.404 45.100 -1.306 0.000 0.777 53 G HN 0.451 nan 8.290 nan 0.000 0.539 54 F N 2.011 121.427 119.950 -0.890 0.000 2.102 54 F HA -0.046 4.481 4.527 0.000 0.000 0.298 54 F C 2.246 177.790 175.800 -0.427 0.000 1.105 54 F CA 1.810 59.449 58.000 -0.601 0.000 1.239 54 F CB -0.038 38.774 39.000 -0.314 0.000 0.991 54 F HN 0.073 nan 8.300 nan 0.000 0.474 55 D N 0.392 120.632 120.400 -0.267 0.000 2.144 55 D HA -0.159 4.481 4.640 0.000 0.000 0.199 55 D C 2.365 178.489 176.300 -0.293 0.000 0.984 55 D CA 1.373 55.233 54.000 -0.234 0.000 0.834 55 D CB -0.652 40.159 40.800 0.018 0.000 0.955 55 D HN 0.389 nan 8.370 nan 0.000 0.465 56 A N 0.546 123.064 122.820 -0.502 0.000 1.902 56 A HA -0.162 4.158 4.320 0.000 0.000 0.217 56 A C 1.916 179.414 177.584 -0.142 0.000 1.181 56 A CA 0.970 52.731 52.037 -0.459 0.000 0.623 56 A CB -0.807 17.531 19.000 -1.103 0.000 0.818 56 A HN 0.102 nan 8.150 nan 0.000 0.443 57 F N -0.012 119.774 119.950 -0.272 0.000 2.134 57 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 57 F C 2.733 178.398 175.800 -0.226 0.000 1.097 57 F CA 0.234 58.131 58.000 -0.172 0.000 1.264 57 F CB -1.660 37.183 39.000 -0.261 0.000 1.001 57 F HN 0.248 nan 8.300 nan 0.000 0.479 58 C N -0.745 118.407 119.300 -0.246 0.000 2.429 58 C HA -0.185 4.275 4.460 0.000 0.000 0.277 58 C C 2.675 177.575 174.990 -0.151 0.000 1.262 58 C CA 0.989 59.835 59.018 -0.288 0.000 1.733 58 C CB -1.582 25.883 27.740 -0.458 0.000 2.010 58 C HN 0.494 nan 8.230 nan 0.000 0.483 59 H N 0.585 119.629 119.070 -0.044 0.000 2.421 59 H HA -0.033 4.523 4.556 0.000 0.000 0.298 59 H C 2.355 177.723 175.328 0.066 0.000 1.087 59 H CA 1.514 57.566 56.048 0.006 0.000 1.330 59 H CB -0.079 29.672 29.762 -0.019 0.000 1.388 59 H HN 0.498 nan 8.280 nan 0.000 0.526 60 A N 0.417 123.379 122.820 0.237 0.000 1.873 60 A HA -0.099 4.221 4.320 0.000 0.000 0.215 60 A C 2.666 180.346 177.584 0.159 0.000 1.186 60 A CA 1.478 53.663 52.037 0.245 0.000 0.616 60 A CB -1.197 18.009 19.000 0.343 0.000 0.823 60 A HN 0.503 nan 8.150 nan 0.000 0.442 61 G N -0.213 108.654 108.800 0.112 0.000 2.418 61 G HA2 -0.161 3.799 3.960 0.000 0.000 0.217 61 G HA3 -0.161 3.799 3.960 0.000 0.000 0.217 61 G C 1.492 176.439 174.900 0.078 0.000 1.158 61 G CA 1.254 46.400 45.100 0.077 0.000 0.771 61 G HN 0.484 nan 8.290 nan 0.000 0.545 62 L N 1.426 122.691 121.223 0.070 0.000 2.046 62 L HA 0.153 4.493 4.340 0.000 0.000 0.208 62 L C 3.039 179.957 176.870 0.080 0.000 1.077 62 L CA 2.116 57.000 54.840 0.073 0.000 0.747 62 L CB -0.800 41.307 42.059 0.081 0.000 0.896 62 L HN 0.236 nan 8.230 nan 0.000 0.432 63 A N -0.755 122.126 122.820 0.103 0.000 1.902 63 A HA -0.281 4.039 4.320 0.000 0.000 0.217 63 A C 2.336 179.952 177.584 0.054 0.000 1.181 63 A CA 1.825 53.915 52.037 0.089 0.000 0.623 63 A CB -0.765 18.303 19.000 0.113 0.000 0.818 63 A HN 0.638 nan 8.150 nan 0.000 0.443 64 E N -0.132 120.108 120.200 0.066 0.000 2.077 64 E HA -0.126 4.224 4.350 0.000 0.000 0.193 64 E C 2.120 178.671 176.600 -0.082 0.000 0.989 64 E CA 1.114 57.537 56.400 0.038 0.000 0.800 64 E CB -0.280 29.478 29.700 0.096 0.000 0.746 64 E HN 0.525 nan 8.360 nan 0.000 0.452 65 A N 1.079 123.890 122.820 -0.016 0.000 1.877 65 A HA -0.143 4.177 4.320 0.000 0.000 0.216 65 A C 2.227 179.719 177.584 -0.153 0.000 1.186 65 A CA 1.264 53.282 52.037 -0.032 0.000 0.620 65 A CB -0.708 18.363 19.000 0.119 0.000 0.822 65 A HN 0.324 nan 8.150 nan 0.000 0.443 66 L N -0.807 120.370 121.223 -0.078 0.000 2.131 66 L HA -0.171 4.169 4.340 0.000 0.000 0.210 66 L C 3.050 179.804 176.870 -0.195 0.000 1.092 66 L CA 0.921 55.700 54.840 -0.101 0.000 0.759 66 L CB -0.526 41.514 42.059 -0.032 0.000 0.903 66 L HN 0.446 nan 8.230 nan 0.000 0.435 67 A N 0.394 123.125 122.820 -0.149 0.000 1.898 67 A HA -0.101 4.219 4.320 0.000 0.000 0.216 67 A C 2.423 179.861 177.584 -0.245 0.000 1.181 67 A CA 1.602 53.576 52.037 -0.105 0.000 0.620 67 A CB -1.200 17.811 19.000 0.018 0.000 0.819 67 A HN 0.423 nan 8.150 nan 0.000 0.442 68 G N -0.191 108.329 108.800 -0.467 0.000 2.442 68 G HA2 -0.138 3.822 3.960 0.000 0.000 0.219 68 G HA3 -0.138 3.822 3.960 0.000 0.000 0.219 68 G C 1.373 176.053 174.900 -0.368 0.000 1.141 68 G CA 1.031 45.684 45.100 -0.745 0.000 0.763 68 G HN 0.456 nan 8.290 nan 0.000 0.554 69 L N -0.873 120.174 121.223 -0.293 0.000 2.599 69 L HA 0.240 4.580 4.340 0.000 0.000 0.230 69 L C 1.294 177.997 176.870 -0.278 0.000 1.141 69 L CA -0.041 54.705 54.840 -0.157 0.000 0.877 69 L CB 0.035 42.039 42.059 -0.093 0.000 1.009 69 L HN 0.179 nan 8.230 nan 0.000 0.447 70 R N -0.854 119.337 120.500 -0.515 0.000 3.776 70 R HA -0.158 4.182 4.340 0.000 0.000 0.312 70 R C 0.524 176.212 176.300 -1.020 0.000 1.181 70 R CA 0.664 56.137 56.100 -1.045 0.000 0.836 70 R CB -2.323 27.688 30.300 -0.482 0.000 1.324 70 R HN 0.199 nan 8.270 nan 0.000 0.501 71 S N 0.357 115.662 115.700 -0.659 0.000 3.681 71 S HA 0.317 4.787 4.470 0.000 0.000 0.203 71 S C 0.973 175.414 174.600 -0.266 0.000 1.408 71 S CA -0.743 57.251 58.200 -0.343 0.000 0.942 71 S CB -0.042 63.053 63.200 -0.175 0.000 1.437 71 S HN 0.291 nan 8.310 nan 0.000 0.482 72 F N 1.209 121.151 119.950 -0.013 0.000 2.186 72 F HA -0.009 4.518 4.527 0.000 0.000 0.299 72 F C 2.237 178.034 175.800 -0.005 0.000 1.090 72 F CA 0.592 58.583 58.000 -0.016 0.000 1.307 72 F CB -0.391 38.597 39.000 -0.019 0.000 1.019 72 F HN 0.379 nan 8.300 nan 0.000 0.489 73 D N 0.511 121.003 120.400 0.155 0.000 2.092 73 D HA -0.169 4.471 4.640 0.000 0.000 0.193 73 D C 2.101 178.447 176.300 0.077 0.000 0.994 73 D CA 1.514 55.568 54.000 0.090 0.000 0.828 73 D CB -0.349 40.477 40.800 0.043 0.000 0.963 73 D HN 0.385 nan 8.370 nan 0.000 0.450 74 E N 0.593 120.824 120.200 0.051 0.000 2.110 74 E HA -0.113 4.237 4.350 0.000 0.000 0.193 74 E C 2.094 178.756 176.600 0.105 0.000 0.988 74 E CA 0.818 57.257 56.400 0.065 0.000 0.804 74 E CB -0.018 29.702 29.700 0.032 0.000 0.745 74 E HN 0.177 nan 8.360 nan 0.000 0.458 75 A N 1.387 124.257 122.820 0.084 0.000 1.877 75 A HA -0.183 4.137 4.320 0.000 0.000 0.216 75 A C 2.184 179.831 177.584 0.105 0.000 1.186 75 A CA 1.121 53.212 52.037 0.090 0.000 0.620 75 A CB -0.588 18.468 19.000 0.094 0.000 0.822 75 A HN 0.235 nan 8.150 nan 0.000 0.443 76 L N -0.606 120.686 121.223 0.115 0.000 2.042 76 L HA -0.221 4.120 4.340 0.000 0.000 0.210 76 L C 2.375 179.303 176.870 0.096 0.000 1.076 76 L CA 2.712 57.606 54.840 0.090 0.000 0.749 76 L CB -0.880 41.228 42.059 0.082 0.000 0.893 76 L HN 0.640 nan 8.230 nan 0.000 0.432 77 H N -1.686 117.390 119.070 0.010 0.000 2.353 77 H HA -0.143 4.413 4.556 0.000 0.000 0.300 77 H C 2.278 177.581 175.328 -0.041 0.000 1.090 77 H CA 1.533 57.571 56.048 -0.017 0.000 1.327 77 H CB 0.282 30.037 29.762 -0.012 0.000 1.383 77 H HN 0.502 nan 8.280 nan 0.000 0.508 78 S N -0.139 115.584 115.700 0.039 0.000 2.368 78 S HA -0.093 4.377 4.470 0.000 0.000 0.224 78 S C 2.410 176.996 174.600 -0.024 0.000 1.029 78 S CA 1.058 59.259 58.200 0.002 0.000 0.988 78 S CB -0.387 62.905 63.200 0.153 0.000 0.838 78 S HN 0.562 nan 8.310 nan 0.000 0.462 79 A N 1.479 124.321 122.820 0.037 0.000 1.902 79 A HA -0.123 4.197 4.320 0.000 0.000 0.217 79 A C 1.862 179.467 177.584 0.036 0.000 1.181 79 A CA 2.009 54.088 52.037 0.070 0.000 0.623 79 A CB -0.990 18.055 19.000 0.075 0.000 0.818 79 A HN 0.556 nan 8.150 nan 0.000 0.443 80 D N -0.216 120.165 120.400 -0.031 0.000 2.144 80 D HA -0.119 4.521 4.640 0.000 0.000 0.199 80 D C 1.914 178.155 176.300 -0.099 0.000 0.984 80 D CA 1.349 55.319 54.000 -0.049 0.000 0.834 80 D CB -0.253 40.497 40.800 -0.083 0.000 0.955 80 D HN 0.502 nan 8.370 nan 0.000 0.465 81 K N 0.413 120.653 120.400 -0.267 0.000 2.097 81 K HA -0.021 4.299 4.320 0.000 0.000 0.206 81 K C 2.090 178.593 176.600 -0.161 0.000 1.049 81 K CA 1.049 57.122 56.287 -0.358 0.000 0.933 81 K CB -0.027 31.968 32.500 -0.841 0.000 0.717 81 K HN 0.037 nan 8.250 nan 0.000 0.442 82 A N 1.328 124.112 122.820 -0.059 0.000 1.898 82 A HA -0.096 4.224 4.320 0.000 0.000 0.216 82 A C 2.072 179.718 177.584 0.103 0.000 1.181 82 A CA 1.125 53.197 52.037 0.059 0.000 0.620 82 A CB -0.541 18.621 19.000 0.269 0.000 0.819 82 A HN 0.147 nan 8.150 nan 0.000 0.442 83 L N -1.457 119.879 121.223 0.188 0.000 2.201 83 L HA -0.156 4.184 4.340 0.000 0.000 0.212 83 L C 2.505 179.424 176.870 0.082 0.000 1.105 83 L CA 1.407 56.371 54.840 0.206 0.000 0.775 83 L CB -0.620 41.564 42.059 0.208 0.000 0.913 83 L HN 0.616 nan 8.230 nan 0.000 0.440 84 H N -0.790 118.261 119.070 -0.031 0.000 2.387 84 H HA -0.278 4.278 4.556 0.000 0.000 0.299 84 H C 2.083 177.358 175.328 -0.089 0.000 1.099 84 H CA 2.095 58.109 56.048 -0.057 0.000 1.315 84 H CB -0.045 29.674 29.762 -0.072 0.000 1.380 84 H HN 0.371 nan 8.280 nan 0.000 0.513 85 Y N -0.519 119.629 120.300 -0.254 0.000 2.206 85 Y HA -0.090 4.460 4.550 0.000 0.000 0.292 85 Y C 1.605 177.216 175.900 -0.482 0.000 1.123 85 Y CA 1.383 59.238 58.100 -0.408 0.000 1.142 85 Y CB -0.565 37.586 38.460 -0.515 0.000 1.006 85 Y HN 0.138 nan 8.280 nan 0.000 0.518 86 F N 0.983 120.698 119.950 -0.391 0.000 2.216 86 F HA -0.203 4.324 4.527 -0.000 0.000 0.300 86 F C 2.087 177.273 175.800 -1.024 0.000 1.085 86 F CA 1.385 58.838 58.000 -0.912 0.000 1.326 86 F CB -0.864 37.374 39.000 -1.270 0.000 1.027 86 F HN 0.154 nan 8.300 nan 0.000 0.497 87 N N 0.149 118.623 118.700 -0.377 0.000 2.309 87 N HA -0.112 4.628 4.740 0.000 0.000 0.182 87 N C 2.261 177.633 175.510 -0.230 0.000 1.018 87 N CA 1.368 54.312 53.050 -0.177 0.000 0.876 87 N CB -0.396 38.079 38.487 -0.019 0.000 0.972 87 N HN 0.387 nan 8.380 nan 0.000 0.434 88 R N 1.202 121.486 120.500 -0.361 0.000 2.055 88 R HA 0.229 4.569 4.340 0.000 0.000 0.221 88 R C 1.836 177.920 176.300 -0.360 0.000 1.154 88 R CA 0.922 56.824 56.100 -0.331 0.000 0.975 88 R CB -0.703 29.376 30.300 -0.369 0.000 0.869 88 R HN 0.207 nan 8.270 nan 0.000 0.437 89 R N 0.124 120.272 120.500 -0.585 0.000 2.577 89 R HA 0.242 4.582 4.340 0.000 0.000 0.344 89 R C 0.419 176.432 176.300 -0.479 0.000 1.037 89 R CA 0.165 55.946 56.100 -0.531 0.000 1.102 89 R CB 1.228 31.148 30.300 -0.634 0.000 1.313 89 R HN 0.453 nan 8.270 nan 0.000 0.561 90 G N 0.647 109.147 108.800 -0.499 0.000 2.467 90 G HA2 0.153 4.113 3.960 0.000 0.000 0.257 90 G HA3 0.153 4.113 3.960 0.000 0.000 0.257 90 G C -0.697 174.199 174.900 -0.007 0.000 1.227 90 G CA -0.161 44.740 45.100 -0.332 0.000 0.835 90 G HN 0.006 nan 8.290 nan 0.000 0.556 91 E N 1.729 122.060 120.200 0.218 0.000 2.186 91 E HA 0.139 4.489 4.350 0.000 0.000 0.255 91 E C 0.862 177.679 176.600 0.362 0.000 0.881 91 E CA -0.781 55.784 56.400 0.275 0.000 0.752 91 E CB 1.599 31.402 29.700 0.172 0.000 1.176 91 E HN 0.520 nan 8.360 nan 0.000 0.421 92 L N 2.515 123.973 121.223 0.393 0.000 2.083 92 L HA -0.039 4.301 4.340 0.000 0.000 0.209 92 L C 1.167 178.085 176.870 0.081 0.000 1.083 92 L CA 1.931 56.881 54.840 0.183 0.000 0.752 92 L CB -0.102 41.918 42.059 -0.065 0.000 0.899 92 L HN 0.381 nan 8.230 nan 0.000 0.433 93 N N -0.283 118.464 118.700 0.078 0.000 2.362 93 N HA 0.047 4.787 4.740 0.000 0.000 0.204 93 N C -0.060 175.483 175.510 0.054 0.000 1.166 93 N CA 0.167 53.243 53.050 0.044 0.000 0.831 93 N CB 0.127 38.633 38.487 0.032 0.000 1.008 93 N HN 0.493 nan 8.380 nan 0.000 0.472 94 Q N -0.210 119.639 119.800 0.082 0.000 2.306 94 Q HA 0.192 4.532 4.340 0.000 0.000 0.269 94 Q C 0.419 176.455 176.000 0.060 0.000 1.053 94 Q CA -0.567 55.283 55.803 0.078 0.000 0.879 94 Q CB 1.059 29.866 28.738 0.115 0.000 1.344 94 Q HN -0.085 nan 8.270 nan 0.000 0.464 95 D N 0.982 121.405 120.400 0.037 0.000 2.133 95 D HA -0.221 4.419 4.640 0.000 0.000 0.195 95 D C 1.464 177.756 176.300 -0.014 0.000 0.997 95 D CA 1.506 55.504 54.000 -0.004 0.000 0.840 95 D CB 0.192 40.975 40.800 -0.029 0.000 0.947 95 D HN 0.636 nan 8.370 nan 0.000 0.452 96 E N -0.030 120.197 120.200 0.045 0.000 2.136 96 E HA -0.228 4.122 4.350 0.000 0.000 0.202 96 E C 2.135 178.799 176.600 0.108 0.000 1.019 96 E CA 1.444 57.928 56.400 0.141 0.000 0.819 96 E CB -0.392 29.523 29.700 0.360 0.000 0.739 96 E HN 0.354 nan 8.360 nan 0.000 0.458 97 G N 0.791 109.661 108.800 0.117 0.000 2.475 97 G HA2 -0.293 3.667 3.960 0.000 0.000 0.220 97 G HA3 -0.293 3.667 3.960 0.000 0.000 0.220 97 G C 1.443 176.337 174.900 -0.011 0.000 1.125 97 G CA 0.996 46.158 45.100 0.103 0.000 0.755 97 G HN 0.246 nan 8.290 nan 0.000 0.565 98 K N -0.244 120.136 120.400 -0.034 0.000 2.097 98 K HA 0.083 4.403 4.320 0.000 0.000 0.206 98 K C 2.427 178.993 176.600 -0.056 0.000 1.049 98 K CA 0.718 56.972 56.287 -0.055 0.000 0.933 98 K CB -0.238 32.229 32.500 -0.054 0.000 0.717 98 K HN 0.290 nan 8.250 nan 0.000 0.442 99 L N -0.428 120.755 121.223 -0.068 0.000 2.156 99 L HA -0.137 4.203 4.340 0.000 0.000 0.208 99 L C 2.361 179.138 176.870 -0.156 0.000 1.095 99 L CA 0.489 55.312 54.840 -0.029 0.000 0.770 99 L CB -0.386 41.737 42.059 0.106 0.000 0.914 99 L HN 0.382 nan 8.230 nan 0.000 0.439 100 W N 1.506 122.352 121.300 -0.756 0.000 2.354 100 W HA -0.191 4.469 4.660 0.000 0.000 0.315 100 W C 2.283 178.606 176.519 -0.327 0.000 1.206 100 W CA 1.397 58.170 57.345 -0.954 0.000 1.290 100 W CB -0.616 28.350 29.460 -0.822 0.000 1.152 100 W HN 0.023 nan 8.180 nan 0.000 0.489 101 I N 0.321 120.855 120.570 -0.060 0.000 2.208 101 I HA -0.373 3.797 4.170 0.000 0.000 0.245 101 I C 2.838 178.975 176.117 0.032 0.000 1.097 101 I CA 1.869 63.117 61.300 -0.087 0.000 1.363 101 I CB -0.980 36.944 38.000 -0.127 0.000 1.051 101 I HN -0.057 nan 8.210 nan 0.000 0.413 102 S N 0.590 116.318 115.700 0.047 0.000 2.359 102 S HA -0.233 4.237 4.470 0.000 0.000 0.224 102 S C 2.230 176.939 174.600 0.182 0.000 1.035 102 S CA 1.588 59.859 58.200 0.118 0.000 1.018 102 S CB -0.255 63.002 63.200 0.094 0.000 0.876 102 S HN 0.483 nan 8.310 nan 0.000 0.448 103 A N 0.655 123.585 122.820 0.184 0.000 1.933 103 A HA -0.009 4.311 4.320 0.000 0.000 0.218 103 A C 2.345 180.036 177.584 0.179 0.000 1.175 103 A CA 1.809 53.977 52.037 0.218 0.000 0.628 103 A CB -0.983 18.212 19.000 0.326 0.000 0.814 103 A HN 0.477 nan 8.150 nan 0.000 0.444 104 V N -1.567 118.453 119.914 0.177 0.000 2.358 104 V HA -0.254 3.866 4.120 0.000 0.000 0.246 104 V C 2.334 178.462 176.094 0.057 0.000 1.047 104 V CA 2.019 64.383 62.300 0.108 0.000 1.035 104 V CB -0.999 30.866 31.823 0.070 0.000 0.658 104 V HN 0.706 nan 8.190 nan 0.000 0.452 105 Y N 1.300 121.588 120.300 -0.021 0.000 2.181 105 Y HA -0.219 4.331 4.550 0.000 0.000 0.288 105 Y C 2.769 178.651 175.900 -0.030 0.000 1.146 105 Y CA 1.788 59.872 58.100 -0.026 0.000 1.164 105 Y CB -0.355 38.125 38.460 0.034 0.000 0.982 105 Y HN 0.194 nan 8.280 nan 0.000 0.515 106 S N 0.144 115.864 115.700 0.034 0.000 2.382 106 S HA -0.221 4.249 4.470 0.000 0.000 0.228 106 S C 2.062 176.612 174.600 -0.084 0.000 1.027 106 S CA 1.461 59.643 58.200 -0.030 0.000 0.991 106 S CB -0.381 62.863 63.200 0.074 0.000 0.823 106 S HN 0.475 nan 8.310 nan 0.000 0.469 107 R N 1.169 121.628 120.500 -0.067 0.000 2.081 107 R HA -0.065 4.275 4.340 0.000 0.000 0.235 107 R C 2.348 178.511 176.300 -0.229 0.000 1.131 107 R CA 1.318 57.363 56.100 -0.092 0.000 0.960 107 R CB -0.459 29.814 30.300 -0.044 0.000 0.856 107 R HN 0.373 nan 8.270 nan 0.000 0.436 108 A N 1.023 123.598 122.820 -0.409 0.000 1.877 108 A HA -0.129 4.191 4.320 0.000 0.000 0.216 108 A C 2.190 179.382 177.584 -0.652 0.000 1.186 108 A CA 1.265 52.821 52.037 -0.803 0.000 0.620 108 A CB -0.588 17.491 19.000 -1.534 0.000 0.822 108 A HN 0.350 nan 8.150 nan 0.000 0.443 109 L N -0.870 120.066 121.223 -0.478 0.000 2.083 109 L HA -0.203 4.137 4.340 0.000 0.000 0.209 109 L C 3.088 179.785 176.870 -0.288 0.000 1.083 109 L CA 1.056 55.744 54.840 -0.252 0.000 0.752 109 L CB -0.562 41.369 42.059 -0.213 0.000 0.899 109 L HN 0.464 nan 8.230 nan 0.000 0.433 110 A N 0.155 122.875 122.820 -0.167 0.000 1.873 110 A HA -0.131 4.189 4.320 0.000 0.000 0.215 110 A C 2.238 179.690 177.584 -0.220 0.000 1.186 110 A CA 1.213 53.201 52.037 -0.082 0.000 0.616 110 A CB -0.656 18.390 19.000 0.076 0.000 0.823 110 A HN 0.321 nan 8.150 nan 0.000 0.442 111 L N -0.542 120.571 121.223 -0.185 0.000 2.046 111 L HA -0.212 4.128 4.340 0.000 0.000 0.208 111 L C 2.403 179.165 176.870 -0.181 0.000 1.077 111 L CA 1.753 56.501 54.840 -0.154 0.000 0.747 111 L CB -0.523 41.452 42.059 -0.140 0.000 0.896 111 L HN 0.405 nan 8.230 nan 0.000 0.432 112 D N -0.022 120.253 120.400 -0.209 0.000 2.117 112 D HA -0.137 4.503 4.640 0.000 0.000 0.198 112 D C 2.154 178.269 176.300 -0.308 0.000 0.982 112 D CA 1.377 55.284 54.000 -0.154 0.000 0.828 112 D CB -0.131 40.671 40.800 0.003 0.000 0.967 112 D HN 0.203 nan 8.370 nan 0.000 0.464 113 G N -0.033 108.362 108.800 -0.675 0.000 2.448 113 G HA2 -0.163 3.797 3.960 0.000 0.000 0.219 113 G HA3 -0.163 3.797 3.960 0.000 0.000 0.219 113 G C 1.527 176.155 174.900 -0.452 0.000 1.127 113 G CA 0.362 44.817 45.100 -1.075 0.000 0.766 113 G HN 0.364 nan 8.290 nan 0.000 0.552 114 L N 0.253 121.309 121.223 -0.279 0.000 2.591 114 L HA 0.282 4.622 4.340 0.000 0.000 0.228 114 L C 1.946 178.780 176.870 -0.061 0.000 1.133 114 L CA 0.391 55.184 54.840 -0.078 0.000 0.880 114 L CB 0.088 42.129 42.059 -0.030 0.000 1.033 114 L HN 0.333 nan 8.230 nan 0.000 0.450 115 G N 0.889 109.637 108.800 -0.088 0.000 2.136 115 G HA2 -0.312 3.648 3.960 0.000 0.000 0.242 115 G HA3 -0.312 3.648 3.960 0.000 0.000 0.242 115 G C 0.420 175.296 174.900 -0.039 0.000 0.989 115 G CA -0.204 44.865 45.100 -0.052 0.000 0.682 115 G HN 0.422 nan 8.290 nan 0.000 0.522 116 R N 0.529 120.999 120.500 -0.050 0.000 4.017 116 R HA 0.420 4.760 4.340 0.000 0.000 0.272 116 R C 1.978 178.260 176.300 -0.030 0.000 1.516 116 R CA 0.244 56.322 56.100 -0.036 0.000 1.519 116 R CB 0.208 30.485 30.300 -0.038 0.000 1.422 116 R HN 0.254 nan 8.270 nan 0.000 0.719 117 G N 0.598 109.389 108.800 -0.015 0.000 2.422 117 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 117 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 117 G C 1.443 176.354 174.900 0.019 0.000 1.140 117 G CA 0.787 45.893 45.100 0.011 0.000 0.775 117 G HN 0.503 nan 8.290 nan 0.000 0.545 118 A N 0.844 123.668 122.820 0.006 0.000 1.978 118 A HA -0.029 4.291 4.320 0.000 0.000 0.220 118 A C 2.146 179.733 177.584 0.005 0.000 1.170 118 A CA 1.903 53.945 52.037 0.008 0.000 0.636 118 A CB -0.264 18.738 19.000 0.003 0.000 0.810 118 A HN 0.478 nan 8.150 nan 0.000 0.448 119 E N -0.366 119.829 120.200 -0.008 0.000 2.250 119 E HA 0.282 4.632 4.350 0.000 0.000 0.192 119 E C 1.177 177.749 176.600 -0.047 0.000 0.986 119 E CA 0.152 56.539 56.400 -0.022 0.000 0.849 119 E CB -0.072 29.611 29.700 -0.029 0.000 0.797 119 E HN 0.618 nan 8.360 nan 0.000 0.482 123 E N 0.076 120.242 120.200 -0.056 0.000 2.107 123 E HA 0.008 4.358 4.350 0.000 0.000 0.191 123 E C 1.680 178.217 176.600 -0.106 0.000 0.982 123 E CA 0.982 57.308 56.400 -0.124 0.000 0.809 123 E CB -0.347 29.207 29.700 -0.242 0.000 0.756 123 E HN 0.360 nan 8.360 nan 0.000 0.459 124 F N 1.647 121.603 119.950 0.010 0.000 2.171 124 F HA -0.114 4.413 4.527 0.000 0.000 0.300 124 F C 2.380 178.195 175.800 0.024 0.000 1.090 124 F CA 1.051 59.070 58.000 0.031 0.000 1.293 124 F CB -0.282 38.729 39.000 0.019 0.000 1.013 124 F HN -0.060 nan 8.300 nan 0.000 0.486 125 K N 0.024 120.535 120.400 0.184 0.000 2.057 125 K HA -0.233 4.087 4.320 0.000 0.000 0.207 125 K C 2.132 178.762 176.600 0.049 0.000 1.049 125 K CA 1.477 57.820 56.287 0.094 0.000 0.931 125 K CB -0.200 32.335 32.500 0.059 0.000 0.714 125 K HN -0.033 nan 8.250 nan 0.000 0.440 126 K N 1.076 121.493 120.400 0.028 0.000 2.097 126 K HA -0.104 4.216 4.320 0.000 0.000 0.206 126 K C 1.721 178.302 176.600 -0.032 0.000 1.049 126 K CA 1.050 57.327 56.287 -0.017 0.000 0.933 126 K CB -0.245 32.240 32.500 -0.026 0.000 0.717 126 K HN -0.086 nan 8.250 nan 0.000 0.442 127 V N -0.135 119.792 119.914 0.020 0.000 2.295 127 V HA -0.237 3.883 4.120 0.000 0.000 0.246 127 V C 2.231 178.322 176.094 -0.005 0.000 1.049 127 V CA 1.796 64.112 62.300 0.027 0.000 1.024 127 V CB -0.350 31.570 31.823 0.161 0.000 0.648 127 V HN 0.143 nan 8.190 nan 0.000 0.447 128 V N -0.701 119.229 119.914 0.027 0.000 2.295 128 V HA -0.187 3.933 4.120 0.000 0.000 0.246 128 V C 1.407 177.482 176.094 -0.033 0.000 1.049 128 V CA 1.262 63.562 62.300 0.001 0.000 1.024 128 V CB -0.549 31.285 31.823 0.019 0.000 0.648 128 V HN 0.599 nan 8.190 nan 0.000 0.447 132 E N 1.735 121.894 120.200 -0.068 0.000 2.051 132 E HA -0.261 4.089 4.350 0.000 0.000 0.192 132 E C 1.690 178.255 176.600 -0.059 0.000 0.991 132 E CA 1.861 58.228 56.400 -0.055 0.000 0.799 132 E CB 0.093 29.766 29.700 -0.046 0.000 0.748 132 E HN 0.378 nan 8.360 nan 0.000 0.449 133 E N 1.052 121.206 120.200 -0.076 0.000 2.077 133 E HA -0.172 4.178 4.350 0.000 0.000 0.193 133 E C 0.913 177.469 176.600 -0.073 0.000 0.989 133 E CA 0.279 56.633 56.400 -0.077 0.000 0.800 133 E CB 0.099 29.735 29.700 -0.105 0.000 0.746 133 E HN -0.050 nan 8.360 nan 0.000 0.452 134 R N 1.592 122.039 120.500 -0.089 0.000 2.421 134 R HA 0.008 4.348 4.340 0.000 0.000 0.305 134 R C -0.779 175.492 176.300 -0.048 0.000 1.039 134 R CA 0.156 56.212 56.100 -0.074 0.000 1.003 134 R CB 0.416 30.663 30.300 -0.089 0.000 0.959 134 R HN -0.118 nan 8.270 nan 0.000 0.427 135 K N 3.364 123.745 120.400 -0.033 0.000 2.258 135 K HA 0.415 4.735 4.320 0.000 0.000 0.284 135 K C -0.282 176.307 176.600 -0.020 0.000 1.051 135 K CA 0.161 56.435 56.287 -0.023 0.000 0.923 135 K CB 1.613 34.105 32.500 -0.013 0.000 1.046 135 K HN 0.921 nan 8.250 nan 0.000 0.474 136 G N 0.501 109.288 108.800 -0.021 0.000 2.465 136 G HA2 0.098 4.058 3.960 0.000 0.000 0.681 136 G HA3 0.098 4.058 3.960 0.000 0.000 0.681 136 G C -0.715 174.170 174.900 -0.025 0.000 1.340 136 G CA -0.695 44.394 45.100 -0.018 0.000 0.884 136 G HN 0.680 nan 8.290 nan 0.000 0.650 137 E N -0.309 119.877 120.200 -0.022 0.000 2.465 137 E HA 0.527 4.877 4.350 0.000 0.000 0.260 137 E C 0.591 177.170 176.600 -0.034 0.000 0.980 137 E CA 0.802 57.186 56.400 -0.026 0.000 0.927 137 E CB 0.462 30.150 29.700 -0.021 0.000 0.934 137 E HN 1.392 nan 8.360 nan 0.000 0.459 138 T N 5.816 120.345 114.554 -0.041 0.000 3.150 138 T HA 0.442 4.792 4.350 0.000 0.000 0.383 138 T C -2.483 172.186 174.700 -0.053 0.000 1.313 138 T CA -0.959 61.110 62.100 -0.052 0.000 1.235 138 T CB 0.978 69.806 68.868 -0.066 0.000 1.088 138 T HN 0.408 nan 8.240 nan 0.000 0.556 139 P HA 0.253 nan 4.420 nan 0.000 0.264 139 P C 1.135 178.403 177.300 -0.053 0.000 1.183 139 P CA 0.927 64.002 63.100 -0.040 0.000 0.763 139 P CB 0.319 32.001 31.700 -0.031 0.000 0.807 140 G N 2.737 111.506 108.800 -0.052 0.000 2.159 140 G HA2 -0.328 3.632 3.960 0.000 0.000 0.256 140 G HA3 -0.328 3.632 3.960 0.000 0.000 0.256 140 G C 1.017 175.854 174.900 -0.106 0.000 0.977 140 G CA 0.612 45.671 45.100 -0.069 0.000 0.652 140 G HN 0.673 nan 8.290 nan 0.000 0.531 141 K N 0.019 120.364 120.400 -0.092 0.000 2.097 141 K HA -0.009 4.311 4.320 0.000 0.000 0.206 141 K C 1.821 178.368 176.600 -0.088 0.000 1.049 141 K CA 1.771 57.998 56.287 -0.101 0.000 0.933 141 K CB -0.174 32.281 32.500 -0.076 0.000 0.717 141 K HN 0.336 nan 8.250 nan 0.000 0.442 142 E N 1.231 121.393 120.200 -0.064 0.000 2.072 142 E HA -0.067 4.283 4.350 0.000 0.000 0.191 142 E C 1.127 177.698 176.600 -0.048 0.000 0.985 142 E CA 0.717 57.089 56.400 -0.047 0.000 0.801 142 E CB -0.106 29.574 29.700 -0.032 0.000 0.750 142 E HN 0.276 nan 8.360 nan 0.000 0.452 147 V N 1.933 121.855 119.914 0.013 0.000 2.295 147 V HA -0.227 3.893 4.120 0.000 0.000 0.246 147 V C 2.528 178.502 176.094 -0.199 0.000 1.049 147 V CA 2.386 64.677 62.300 -0.016 0.000 1.024 147 V CB -0.728 31.199 31.823 0.172 0.000 0.648 147 V HN 0.491 nan 8.190 nan 0.000 0.447 148 A N -0.330 122.432 122.820 -0.098 0.000 1.883 148 A HA -0.250 4.070 4.320 0.000 0.000 0.217 148 A C 2.161 179.601 177.584 -0.240 0.000 1.186 148 A CA 2.353 54.257 52.037 -0.223 0.000 0.624 148 A CB -0.602 18.494 19.000 0.160 0.000 0.822 148 A HN 0.456 nan 8.150 nan 0.000 0.444 149 I N -0.038 120.463 120.570 -0.114 0.000 2.353 149 I HA -0.149 4.021 4.170 0.000 0.000 0.248 149 I C 1.466 177.514 176.117 -0.114 0.000 1.119 149 I CA 1.540 62.787 61.300 -0.088 0.000 1.417 149 I CB -0.249 37.724 38.000 -0.045 0.000 1.078 149 I HN 0.251 nan 8.210 nan 0.000 0.421 150 D N 0.121 120.442 120.400 -0.132 0.000 2.117 150 D HA -0.118 4.522 4.640 0.000 0.000 0.198 150 D C 2.257 178.460 176.300 -0.162 0.000 0.982 150 D CA 0.796 54.724 54.000 -0.119 0.000 0.828 150 D CB -0.191 40.552 40.800 -0.094 0.000 0.967 150 D HN 0.176 nan 8.370 nan 0.000 0.464 151 R N 0.472 120.800 120.500 -0.287 0.000 2.075 151 R HA 0.035 4.375 4.340 0.000 0.000 0.232 151 R C 2.569 178.738 176.300 -0.218 0.000 1.126 151 R CA 0.274 56.177 56.100 -0.329 0.000 0.963 151 R CB -0.891 28.994 30.300 -0.692 0.000 0.858 151 R HN 0.313 nan 8.270 nan 0.000 0.435 152 I N 0.782 121.225 120.570 -0.212 0.000 2.163 152 I HA -0.298 3.872 4.170 0.000 0.000 0.243 152 I C 2.496 178.582 176.117 -0.052 0.000 1.085 152 I CA 1.491 62.745 61.300 -0.077 0.000 1.347 152 I CB -0.498 37.479 38.000 -0.038 0.000 1.044 152 I HN 0.099 nan 8.210 nan 0.000 0.408 153 A N 0.216 122.999 122.820 -0.061 0.000 1.927 153 A HA -0.319 4.001 4.320 0.000 0.000 0.220 153 A C 2.223 179.786 177.584 -0.036 0.000 1.185 153 A CA 2.081 54.093 52.037 -0.042 0.000 0.639 153 A CB -0.727 18.247 19.000 -0.043 0.000 0.820 153 A HN 0.538 nan 8.150 nan 0.000 0.451 154 Q N -0.797 118.975 119.800 -0.047 0.000 2.172 154 Q HA 0.085 4.425 4.340 0.000 0.000 0.200 154 Q C 1.970 177.955 176.000 -0.025 0.000 0.964 154 Q CA 1.053 56.834 55.803 -0.037 0.000 0.855 154 Q CB -0.195 28.516 28.738 -0.046 0.000 0.918 154 Q HN 0.678 nan 8.270 nan 0.000 0.444 155 L N -1.292 119.917 121.223 -0.023 0.000 2.240 155 L HA -0.001 4.339 4.340 0.000 0.000 0.211 155 L C 1.470 178.341 176.870 0.001 0.000 1.106 155 L CA 1.004 55.843 54.840 -0.003 0.000 0.793 155 L CB 0.011 42.081 42.059 0.019 0.000 0.927 155 L HN 0.478 nan 8.230 nan 0.000 0.446 156 G N -1.842 106.956 108.800 -0.002 0.000 3.826 156 G HA2 0.147 4.107 3.960 0.000 0.000 0.194 156 G HA3 0.147 4.107 3.960 0.000 0.000 0.194 156 G C 0.270 175.170 174.900 0.001 0.000 2.087 156 G CA -0.197 44.903 45.100 -0.000 0.000 1.230 156 G HN 0.698 nan 8.290 nan 0.000 0.393 157 A N 0.000 122.824 122.820 0.007 0.000 2.254 157 A HA 0.000 4.320 4.320 0.000 0.000 0.244 157 A CA 0.000 52.042 52.037 0.008 0.000 0.836 157 A CB 0.000 19.002 19.000 0.003 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486