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 2uul_1_U DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTDAVS TADSQGRFLS STEIQVAFGR FRQAKAGLAA ANALTSAADA DATA SEQUENCE LISGAAQAVY NSFPYTTCMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEVNR TFELSPSWYI EALKYIKANH GLAGDAAAEA DATA SEQUENCE NSYLDYAINA LS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.237 176.300 -0.105 0.000 1.140 1 M CA 0.000 55.230 55.300 -0.117 0.000 0.988 1 M CB 0.000 32.524 32.600 -0.127 0.000 1.302 2 K N 2.635 122.982 120.400 -0.089 0.000 2.075 2 K HA 0.003 4.323 4.320 -0.000 0.000 0.246 2 K C -0.181 176.368 176.600 -0.087 0.000 1.293 2 K CA 1.112 57.353 56.287 -0.077 0.000 1.342 2 K CB -0.133 32.329 32.500 -0.063 0.000 0.820 2 K HN 0.543 nan 8.250 nan 0.000 0.436 3 T N 1.311 115.816 114.554 -0.082 0.000 2.907 3 T HA 0.393 4.743 4.350 -0.000 0.000 0.292 3 T C -2.038 172.612 174.700 -0.082 0.000 1.043 3 T CA -2.184 59.866 62.100 -0.084 0.000 1.003 3 T CB 1.837 70.649 68.868 -0.093 0.000 1.084 3 T HN 0.094 nan 8.240 nan 0.000 0.483 4 P HA -0.087 nan 4.420 nan 0.000 0.216 4 P C 1.791 179.027 177.300 -0.107 0.000 1.157 4 P CA 1.096 64.138 63.100 -0.097 0.000 0.880 4 P CB -0.046 31.579 31.700 -0.123 0.000 0.791 5 L N -1.044 120.099 121.223 -0.133 0.000 1.976 5 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 5 L C 2.703 179.530 176.870 -0.072 0.000 1.071 5 L CA 2.688 57.462 54.840 -0.110 0.000 0.746 5 L CB -2.140 39.851 42.059 -0.114 0.000 0.890 5 L HN 0.161 nan 8.230 nan 0.000 0.432 6 T N -3.381 111.131 114.554 -0.069 0.000 2.746 6 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 6 T C 1.561 176.229 174.700 -0.053 0.000 1.039 6 T CA 1.641 63.707 62.100 -0.058 0.000 1.142 6 T CB -0.410 68.422 68.868 -0.061 0.000 0.866 6 T HN 0.168 nan 8.240 nan 0.000 0.444 7 D N 1.844 122.211 120.400 -0.056 0.000 2.092 7 D HA 0.010 4.650 4.640 -0.000 0.000 0.193 7 D C 2.473 178.747 176.300 -0.043 0.000 0.994 7 D CA 1.663 55.635 54.000 -0.048 0.000 0.828 7 D CB -0.745 40.026 40.800 -0.048 0.000 0.963 7 D HN 0.539 nan 8.370 nan 0.000 0.450 8 A N -0.032 122.759 122.820 -0.048 0.000 1.873 8 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 8 A C 2.551 180.112 177.584 -0.038 0.000 1.193 8 A CA 1.936 53.947 52.037 -0.042 0.000 0.629 8 A CB -1.003 17.967 19.000 -0.050 0.000 0.826 8 A HN 0.193 nan 8.150 nan 0.000 0.447 9 V N -0.669 119.221 119.914 -0.040 0.000 2.332 9 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 9 V C 2.796 178.865 176.094 -0.042 0.000 1.055 9 V CA 2.373 64.649 62.300 -0.040 0.000 1.038 9 V CB -0.773 31.026 31.823 -0.039 0.000 0.651 9 V HN 0.616 nan 8.190 nan 0.000 0.450 10 S N -0.427 115.249 115.700 -0.041 0.000 2.368 10 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 10 S C 2.130 176.709 174.600 -0.035 0.000 1.029 10 S CA 1.998 60.175 58.200 -0.039 0.000 0.988 10 S CB -0.345 62.832 63.200 -0.039 0.000 0.838 10 S HN 0.804 nan 8.310 nan 0.000 0.462 11 T N 2.214 116.749 114.554 -0.031 0.000 2.652 11 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 11 T C 2.053 176.737 174.700 -0.027 0.000 1.039 11 T CA 1.313 63.398 62.100 -0.025 0.000 1.153 11 T CB -0.932 67.923 68.868 -0.021 0.000 0.863 11 T HN 0.456 nan 8.240 nan 0.000 0.428 12 A N 2.094 124.897 122.820 -0.029 0.000 1.903 12 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 12 A C 2.192 179.749 177.584 -0.046 0.000 1.191 12 A CA 2.320 54.339 52.037 -0.031 0.000 0.638 12 A CB -1.110 17.870 19.000 -0.032 0.000 0.823 12 A HN 0.502 nan 8.150 nan 0.000 0.451 13 D N -0.552 119.815 120.400 -0.055 0.000 2.178 13 D HA -0.123 4.517 4.640 -0.000 0.000 0.202 13 D C 2.266 178.536 176.300 -0.050 0.000 0.974 13 D CA 1.712 55.672 54.000 -0.066 0.000 0.841 13 D CB -0.118 40.644 40.800 -0.064 0.000 0.953 13 D HN 0.489 nan 8.370 nan 0.000 0.478 14 S N -0.904 114.773 115.700 -0.038 0.000 2.453 14 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 14 S C 1.442 176.027 174.600 -0.025 0.000 1.005 14 S CA 0.567 58.749 58.200 -0.030 0.000 0.949 14 S CB -0.249 62.936 63.200 -0.025 0.000 0.774 14 S HN 0.305 nan 8.310 nan 0.000 0.510 15 Q N 0.467 120.252 119.800 -0.024 0.000 2.188 15 Q HA 0.408 4.748 4.340 -0.000 0.000 0.212 15 Q C 0.943 176.931 176.000 -0.019 0.000 0.846 15 Q CA 0.117 55.911 55.803 -0.016 0.000 0.989 15 Q CB 0.400 29.133 28.738 -0.008 0.000 1.114 15 Q HN 0.609 nan 8.270 nan 0.000 0.488 16 G N 2.564 111.343 108.800 -0.037 0.000 2.379 16 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.297 16 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.297 16 G C -0.192 174.679 174.900 -0.047 0.000 1.004 16 G CA 0.754 45.823 45.100 -0.052 0.000 0.921 16 G HN 0.421 nan 8.290 nan 0.000 0.511 17 R N -1.688 118.787 120.500 -0.042 0.000 2.807 17 R HA 0.769 5.109 4.340 -0.000 0.000 0.276 17 R C -0.258 176.035 176.300 -0.012 0.000 0.979 17 R CA -1.286 54.821 56.100 0.012 0.000 0.928 17 R CB 1.226 31.558 30.300 0.054 0.000 1.191 17 R HN -0.029 nan 8.270 nan 0.000 0.471 18 F N 1.004 120.946 119.950 -0.013 0.000 2.485 18 F HA 0.144 4.671 4.527 -0.000 0.000 0.327 18 F C 0.898 176.687 175.800 -0.018 0.000 1.203 18 F CA -0.202 57.790 58.000 -0.014 0.000 1.295 18 F CB 0.506 39.498 39.000 -0.013 0.000 1.191 18 F HN 0.217 nan 8.300 nan 0.000 0.588 19 L N 2.268 123.606 121.223 0.193 0.000 2.462 19 L HA 0.130 4.470 4.340 -0.000 0.000 0.272 19 L C 0.533 177.449 176.870 0.078 0.000 1.166 19 L CA -0.155 54.737 54.840 0.087 0.000 0.880 19 L CB 0.265 42.356 42.059 0.053 0.000 1.142 19 L HN 0.698 nan 8.230 nan 0.000 0.473 20 S N 1.154 116.878 115.700 0.040 0.000 2.713 20 S HA 0.198 4.668 4.470 -0.000 0.000 0.277 20 S C 1.321 175.914 174.600 -0.010 0.000 1.168 20 S CA -0.086 58.126 58.200 0.020 0.000 0.994 20 S CB 1.527 64.739 63.200 0.020 0.000 1.054 20 S HN 0.700 nan 8.310 nan 0.000 0.555 21 S N 0.447 116.139 115.700 -0.013 0.000 2.400 21 S HA -0.132 4.338 4.470 -0.000 0.000 0.232 21 S C 1.750 176.329 174.600 -0.033 0.000 1.025 21 S CA 1.839 60.022 58.200 -0.028 0.000 0.993 21 S CB -1.780 61.420 63.200 -0.001 0.000 0.808 21 S HN 0.798 nan 8.310 nan 0.000 0.478 22 T N 2.462 117.007 114.554 -0.015 0.000 2.624 22 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 22 T C 1.688 176.367 174.700 -0.035 0.000 1.041 22 T CA 2.144 64.236 62.100 -0.013 0.000 1.159 22 T CB -0.643 68.222 68.868 -0.005 0.000 0.863 22 T HN 0.579 nan 8.240 nan 0.000 0.434 23 E N 0.481 120.656 120.200 -0.042 0.000 2.204 23 E HA -0.001 4.349 4.350 -0.000 0.000 0.195 23 E C 2.136 178.672 176.600 -0.106 0.000 0.990 23 E CA 0.581 56.947 56.400 -0.056 0.000 0.821 23 E CB -0.272 29.405 29.700 -0.038 0.000 0.750 23 E HN 0.493 nan 8.360 nan 0.000 0.477 24 I N 0.304 120.780 120.570 -0.157 0.000 2.286 24 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 24 I C 2.103 177.934 176.117 -0.477 0.000 1.104 24 I CA 1.064 62.163 61.300 -0.336 0.000 1.397 24 I CB -0.574 37.199 38.000 -0.377 0.000 1.072 24 I HN 0.172 nan 8.210 nan 0.000 0.417 25 Q N 0.588 120.256 119.800 -0.220 0.000 2.096 25 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 25 Q C 2.438 178.453 176.000 0.025 0.000 0.982 25 Q CA 1.677 57.478 55.803 -0.004 0.000 0.850 25 Q CB -0.123 28.663 28.738 0.080 0.000 0.901 25 Q HN 0.334 nan 8.270 nan 0.000 0.422 26 V N 0.656 120.550 119.914 -0.034 0.000 2.255 26 V HA -0.338 3.782 4.120 -0.000 0.000 0.247 26 V C 2.214 178.280 176.094 -0.047 0.000 1.051 26 V CA 1.965 64.246 62.300 -0.031 0.000 1.018 26 V CB -1.068 30.724 31.823 -0.052 0.000 0.641 26 V HN 0.472 nan 8.190 nan 0.000 0.445 27 A N -0.672 122.097 122.820 -0.084 0.000 1.933 27 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 27 A C 2.061 179.724 177.584 0.131 0.000 1.175 27 A CA 1.726 53.712 52.037 -0.086 0.000 0.628 27 A CB -0.648 18.398 19.000 0.076 0.000 0.814 27 A HN 0.433 nan 8.150 nan 0.000 0.444 28 F N 0.453 120.485 119.950 0.137 0.000 2.069 28 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 28 F C 2.702 178.557 175.800 0.093 0.000 1.113 28 F CA 0.647 58.744 58.000 0.161 0.000 1.214 28 F CB -1.417 37.641 39.000 0.096 0.000 0.978 28 F HN 0.266 nan 8.300 nan 0.000 0.474 29 G N -0.445 108.511 108.800 0.260 0.000 2.574 29 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.220 29 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.220 29 G C 1.808 176.738 174.900 0.050 0.000 1.173 29 G CA 1.480 46.649 45.100 0.114 0.000 0.772 29 G HN 0.257 nan 8.290 nan 0.000 0.585 30 R N 0.129 120.599 120.500 -0.050 0.000 2.070 30 R HA -0.018 4.322 4.340 -0.000 0.000 0.233 30 R C 2.332 178.548 176.300 -0.139 0.000 1.137 30 R CA 1.669 57.659 56.100 -0.183 0.000 0.945 30 R CB -0.981 29.072 30.300 -0.411 0.000 0.845 30 R HN 0.349 nan 8.270 nan 0.000 0.430 31 F N 0.777 120.781 119.950 0.090 0.000 2.234 31 F HA 0.022 4.549 4.527 -0.000 0.000 0.299 31 F C 2.539 178.378 175.800 0.065 0.000 1.087 31 F CA 1.104 59.153 58.000 0.082 0.000 1.340 31 F CB -0.505 38.561 39.000 0.109 0.000 1.031 31 F HN 0.033 nan 8.300 nan 0.000 0.500 32 R N 0.707 121.342 120.500 0.226 0.000 2.070 32 R HA -0.203 4.137 4.340 -0.000 0.000 0.233 32 R C 2.227 178.577 176.300 0.083 0.000 1.137 32 R CA 1.825 57.997 56.100 0.120 0.000 0.945 32 R CB -0.784 29.563 30.300 0.079 0.000 0.845 32 R HN 0.243 nan 8.270 nan 0.000 0.430 33 Q N 0.203 120.041 119.800 0.064 0.000 2.135 33 Q HA -0.089 4.251 4.340 -0.000 0.000 0.204 33 Q C 1.831 177.863 176.000 0.053 0.000 0.981 33 Q CA 2.239 58.068 55.803 0.044 0.000 0.856 33 Q CB -0.429 28.324 28.738 0.025 0.000 0.902 33 Q HN 0.424 nan 8.270 nan 0.000 0.425 34 A N 0.163 123.024 122.820 0.069 0.000 2.032 34 A HA -0.250 4.070 4.320 -0.000 0.000 0.221 34 A C 2.218 179.849 177.584 0.077 0.000 1.165 34 A CA 2.484 54.568 52.037 0.079 0.000 0.645 34 A CB -1.203 17.867 19.000 0.117 0.000 0.807 34 A HN 0.503 nan 8.150 nan 0.000 0.453 35 K N -0.523 119.922 120.400 0.075 0.000 1.965 35 K HA 0.041 4.361 4.320 -0.000 0.000 0.218 35 K C 2.526 179.153 176.600 0.045 0.000 1.048 35 K CA 2.368 58.689 56.287 0.057 0.000 0.960 35 K CB -1.667 30.862 32.500 0.048 0.000 0.732 35 K HN 1.105 nan 8.250 nan 0.000 0.444 36 A N 0.908 123.751 122.820 0.037 0.000 1.903 36 A HA 0.016 4.336 4.320 -0.000 0.000 0.219 36 A C 2.846 180.450 177.584 0.034 0.000 1.191 36 A CA 2.571 54.625 52.037 0.028 0.000 0.638 36 A CB -1.511 17.501 19.000 0.019 0.000 0.823 36 A HN 0.871 nan 8.150 nan 0.000 0.451 37 G N -0.294 108.534 108.800 0.047 0.000 2.514 37 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 37 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 37 G C 1.583 176.518 174.900 0.059 0.000 1.198 37 G CA 1.230 46.368 45.100 0.063 0.000 0.780 37 G HN 0.462 nan 8.290 nan 0.000 0.565 38 L N 0.730 121.987 121.223 0.056 0.000 2.005 38 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 38 L C 3.476 180.372 176.870 0.044 0.000 1.072 38 L CA 1.029 55.901 54.840 0.054 0.000 0.744 38 L CB -0.666 41.426 42.059 0.056 0.000 0.895 38 L HN 0.305 nan 8.230 nan 0.000 0.433 39 A N 0.485 123.327 122.820 0.038 0.000 1.896 39 A HA -0.337 3.983 4.320 -0.000 0.000 0.220 39 A C 2.549 180.149 177.584 0.026 0.000 1.206 39 A CA 2.485 54.540 52.037 0.030 0.000 0.647 39 A CB -1.058 17.957 19.000 0.025 0.000 0.828 39 A HN 0.444 nan 8.150 nan 0.000 0.455 40 A N -0.543 122.290 122.820 0.021 0.000 1.948 40 A HA 0.070 4.390 4.320 -0.000 0.000 0.220 40 A C 2.509 180.103 177.584 0.018 0.000 1.177 40 A CA 2.514 54.555 52.037 0.006 0.000 0.636 40 A CB -1.041 17.957 19.000 -0.002 0.000 0.815 40 A HN 1.263 nan 8.150 nan 0.000 0.449 41 A N -0.117 122.724 122.820 0.036 0.000 1.930 41 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 41 A C 1.876 179.482 177.584 0.038 0.000 1.175 41 A CA 1.788 53.850 52.037 0.042 0.000 0.627 41 A CB -0.694 18.340 19.000 0.058 0.000 0.815 41 A HN 0.648 nan 8.150 nan 0.000 0.443 42 N N 0.211 118.933 118.700 0.037 0.000 2.142 42 N HA -0.011 4.729 4.740 -0.000 0.000 0.186 42 N C 1.880 177.410 175.510 0.033 0.000 1.023 42 N CA 1.387 54.458 53.050 0.035 0.000 0.852 42 N CB -0.284 38.223 38.487 0.033 0.000 0.998 42 N HN 0.467 nan 8.380 nan 0.000 0.424 43 A N 0.912 123.750 122.820 0.030 0.000 1.858 43 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 43 A C 2.124 179.732 177.584 0.041 0.000 1.190 43 A CA 1.019 53.076 52.037 0.034 0.000 0.617 43 A CB -0.862 18.156 19.000 0.029 0.000 0.827 43 A HN 0.190 nan 8.150 nan 0.000 0.443 44 L N -0.587 120.658 121.223 0.037 0.000 2.012 44 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 44 L C 2.828 179.724 176.870 0.043 0.000 1.073 44 L CA 1.913 56.781 54.840 0.047 0.000 0.748 44 L CB -1.128 40.954 42.059 0.037 0.000 0.891 44 L HN 0.375 nan 8.230 nan 0.000 0.431 45 T N -0.859 113.715 114.554 0.034 0.000 2.720 45 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 45 T C 2.102 176.823 174.700 0.035 0.000 1.037 45 T CA 1.816 63.935 62.100 0.032 0.000 1.144 45 T CB -0.265 68.623 68.868 0.033 0.000 0.864 45 T HN 0.547 nan 8.240 nan 0.000 0.444 46 S N 1.585 117.307 115.700 0.036 0.000 2.414 46 S HA 0.199 4.669 4.470 -0.000 0.000 0.227 46 S C 2.106 176.729 174.600 0.040 0.000 1.022 46 S CA 0.624 58.845 58.200 0.035 0.000 0.958 46 S CB -0.355 62.864 63.200 0.032 0.000 0.797 46 S HN 0.443 nan 8.310 nan 0.000 0.493 47 A N 0.989 123.838 122.820 0.048 0.000 2.261 47 A HA 0.684 5.004 4.320 -0.000 0.000 0.208 47 A C 2.083 179.704 177.584 0.062 0.000 1.223 47 A CA 0.779 52.850 52.037 0.056 0.000 0.833 47 A CB -1.150 17.891 19.000 0.068 0.000 0.830 47 A HN 0.787 nan 8.150 nan 0.000 0.483 48 A N 0.882 123.733 122.820 0.051 0.000 1.869 48 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 48 A C 1.786 179.399 177.584 0.048 0.000 1.203 48 A CA 2.066 54.132 52.037 0.049 0.000 0.638 48 A CB -0.503 18.518 19.000 0.036 0.000 0.831 48 A HN 0.494 nan 8.150 nan 0.000 0.450 49 D N -0.199 120.225 120.400 0.039 0.000 2.097 49 D HA 0.007 4.647 4.640 -0.000 0.000 0.197 49 D C 2.297 178.621 176.300 0.039 0.000 0.984 49 D CA 1.531 55.550 54.000 0.032 0.000 0.826 49 D CB -0.739 40.075 40.800 0.024 0.000 0.973 49 D HN 0.430 nan 8.370 nan 0.000 0.460 50 A N 1.082 123.932 122.820 0.050 0.000 1.892 50 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 50 A C 2.427 180.072 177.584 0.101 0.000 1.188 50 A CA 1.202 53.279 52.037 0.066 0.000 0.631 50 A CB -0.958 18.083 19.000 0.069 0.000 0.822 50 A HN 0.201 nan 8.150 nan 0.000 0.447 51 L N -0.750 120.544 121.223 0.118 0.000 2.046 51 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 51 L C 2.536 179.484 176.870 0.130 0.000 1.077 51 L CA 1.339 56.288 54.840 0.182 0.000 0.747 51 L CB -0.494 41.659 42.059 0.158 0.000 0.896 51 L HN 0.416 nan 8.230 nan 0.000 0.432 52 I N -1.121 119.485 120.570 0.060 0.000 2.090 52 I HA -0.305 3.865 4.170 -0.000 0.000 0.236 52 I C 2.705 178.783 176.117 -0.066 0.000 1.064 52 I CA 1.226 62.529 61.300 0.005 0.000 1.324 52 I CB -0.461 37.543 38.000 0.008 0.000 1.044 52 I HN 0.130 nan 8.210 nan 0.000 0.399 53 S N 0.804 116.478 115.700 -0.045 0.000 2.389 53 S HA -0.267 4.203 4.470 -0.000 0.000 0.229 53 S C 2.096 176.601 174.600 -0.158 0.000 1.048 53 S CA 1.927 60.086 58.200 -0.069 0.000 1.117 53 S CB -1.107 62.079 63.200 -0.024 0.000 1.020 53 S HN 0.690 nan 8.310 nan 0.000 0.430 54 G N 1.057 109.768 108.800 -0.148 0.000 2.476 54 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 54 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 54 G C 1.581 175.860 174.900 -1.035 0.000 1.164 54 G CA 1.333 46.227 45.100 -0.343 0.000 0.768 54 G HN 0.647 nan 8.290 nan 0.000 0.560 55 A N 1.287 123.569 122.820 -0.898 0.000 1.858 55 A HA 0.206 4.526 4.320 -0.000 0.000 0.216 55 A C 2.907 180.150 177.584 -0.568 0.000 1.190 55 A CA 2.689 54.257 52.037 -0.782 0.000 0.617 55 A CB -1.150 17.717 19.000 -0.221 0.000 0.827 55 A HN 1.052 nan 8.150 nan 0.000 0.443 56 A N -1.138 121.407 122.820 -0.458 0.000 1.896 56 A HA -0.348 3.972 4.320 -0.000 0.000 0.220 56 A C 2.157 179.184 177.584 -0.928 0.000 1.206 56 A CA 2.623 54.275 52.037 -0.641 0.000 0.647 56 A CB -0.735 18.032 19.000 -0.389 0.000 0.828 56 A HN 0.540 nan 8.150 nan 0.000 0.455 57 Q N -0.671 118.825 119.800 -0.508 0.000 2.084 57 Q HA -0.039 4.301 4.340 -0.000 0.000 0.202 57 Q C 2.168 177.998 176.000 -0.283 0.000 0.978 57 Q CA 2.089 57.739 55.803 -0.256 0.000 0.844 57 Q CB -0.692 27.959 28.738 -0.145 0.000 0.898 57 Q HN 0.627 nan 8.270 nan 0.000 0.426 58 A N -0.800 121.774 122.820 -0.409 0.000 1.908 58 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 58 A C 2.249 179.705 177.584 -0.212 0.000 1.181 58 A CA 1.805 53.673 52.037 -0.281 0.000 0.627 58 A CB -0.847 17.956 19.000 -0.328 0.000 0.818 58 A HN 0.260 nan 8.150 nan 0.000 0.445 59 V N -1.148 118.584 119.914 -0.303 0.000 2.270 59 V HA -0.259 3.861 4.120 -0.000 0.000 0.245 59 V C 2.406 178.420 176.094 -0.134 0.000 1.043 59 V CA 1.902 64.097 62.300 -0.175 0.000 1.014 59 V CB -1.278 30.347 31.823 -0.330 0.000 0.645 59 V HN 0.639 nan 8.190 nan 0.000 0.447 60 Y N 1.376 121.573 120.300 -0.172 0.000 2.241 60 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 60 Y C 2.476 178.279 175.900 -0.162 0.000 1.166 60 Y CA 1.103 59.086 58.100 -0.196 0.000 1.203 60 Y CB -1.191 37.156 38.460 -0.187 0.000 0.977 60 Y HN 0.362 nan 8.280 nan 0.000 0.529 61 N N -1.105 117.586 118.700 -0.015 0.000 2.250 61 N HA -0.110 4.630 4.740 -0.000 0.000 0.181 61 N C 2.122 177.553 175.510 -0.132 0.000 1.017 61 N CA 1.257 54.272 53.050 -0.059 0.000 0.866 61 N CB -0.594 37.858 38.487 -0.059 0.000 0.985 61 N HN 0.220 nan 8.380 nan 0.000 0.429 62 S N -0.430 115.131 115.700 -0.232 0.000 2.387 62 S HA 0.066 4.536 4.470 -0.000 0.000 0.226 62 S C 0.083 174.272 174.600 -0.684 0.000 1.026 62 S CA 0.691 58.591 58.200 -0.500 0.000 0.972 62 S CB -0.056 62.747 63.200 -0.661 0.000 0.814 62 S HN 0.193 nan 8.310 nan 0.000 0.477 63 F N 1.879 121.773 119.950 -0.095 0.000 2.532 63 F HA 0.426 4.953 4.527 -0.000 0.000 0.313 63 F C -1.729 173.853 175.800 -0.363 0.000 1.301 63 F CA -2.256 55.608 58.000 -0.227 0.000 1.154 63 F CB 1.155 39.886 39.000 -0.449 0.000 1.335 63 F HN 0.099 nan 8.300 nan 0.000 0.542 64 P HA -0.265 nan 4.420 nan 0.000 0.219 64 P C 1.558 178.806 177.300 -0.086 0.000 1.146 64 P CA 1.657 64.722 63.100 -0.058 0.000 0.808 64 P CB -0.247 31.450 31.700 -0.006 0.000 0.779 65 Y N 0.911 121.199 120.300 -0.020 0.000 2.241 65 Y HA -0.188 4.362 4.550 -0.000 0.000 0.286 65 Y C 2.159 177.923 175.900 -0.227 0.000 1.166 65 Y CA 1.680 59.713 58.100 -0.111 0.000 1.203 65 Y CB -2.621 35.790 38.460 -0.082 0.000 0.977 65 Y HN -0.016 nan 8.280 nan 0.000 0.529 66 T N -2.600 111.581 114.554 -0.621 0.000 3.007 66 T HA -0.137 4.213 4.350 -0.000 0.000 0.270 66 T C 1.451 175.958 174.700 -0.322 0.000 1.107 66 T CA 1.282 63.068 62.100 -0.523 0.000 1.118 66 T CB -0.916 67.498 68.868 -0.757 0.000 0.889 66 T HN 0.669 nan 8.240 nan 0.000 0.506 67 T N -1.710 112.664 114.554 -0.299 0.000 3.040 67 T HA 0.155 4.505 4.350 -0.000 0.000 0.250 67 T C 1.877 176.454 174.700 -0.206 0.000 1.058 67 T CA 0.289 62.205 62.100 -0.307 0.000 0.988 67 T CB -0.644 67.998 68.868 -0.378 0.000 0.993 67 T HN 0.708 nan 8.240 nan 0.000 0.519 68 C N -0.539 118.659 119.300 -0.169 0.000 3.545 68 C HA 0.572 5.032 4.460 -0.000 0.000 0.368 68 C C 0.947 175.867 174.990 -0.117 0.000 1.400 68 C CA -1.100 57.846 59.018 -0.120 0.000 1.848 68 C CB -1.226 26.462 27.740 -0.087 0.000 2.576 68 C HN 0.384 nan 8.230 nan 0.000 0.683 69 M N 2.808 122.286 119.600 -0.203 0.000 2.249 69 M HA 0.129 4.609 4.480 -0.000 0.000 0.340 69 M C 0.250 176.524 176.300 -0.044 0.000 1.166 69 M CA 1.035 56.200 55.300 -0.225 0.000 1.115 69 M CB 0.501 32.721 32.600 -0.633 0.000 1.606 69 M HN 0.375 nan 8.290 nan 0.000 0.448 70 Q N 1.794 121.618 119.800 0.040 0.000 2.368 70 Q HA 0.580 4.920 4.340 -0.000 0.000 0.237 70 Q C 0.273 176.400 176.000 0.212 0.000 0.987 70 Q CA 0.467 56.329 55.803 0.098 0.000 0.896 70 Q CB 1.199 29.977 28.738 0.066 0.000 1.241 70 Q HN 0.959 nan 8.270 nan 0.000 0.485 71 G N 1.563 110.465 108.800 0.170 0.000 2.662 71 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.686 71 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.686 71 G C -2.307 172.695 174.900 0.170 0.000 1.271 71 G CA -0.482 44.719 45.100 0.168 0.000 0.816 71 G HN 0.450 nan 8.290 nan 0.000 0.608 72 P HA 0.036 nan 4.420 nan 0.000 0.227 72 P C 1.484 178.835 177.300 0.085 0.000 1.161 72 P CA 1.166 64.324 63.100 0.096 0.000 0.788 72 P CB -0.022 31.739 31.700 0.102 0.000 0.822 73 N N -1.137 117.579 118.700 0.027 0.000 2.494 73 N HA -0.114 4.626 4.740 -0.000 0.000 0.182 73 N C 0.166 175.643 175.510 -0.055 0.000 1.076 73 N CA 0.650 53.685 53.050 -0.025 0.000 0.908 73 N CB -0.721 37.685 38.487 -0.135 0.000 0.967 73 N HN 0.155 nan 8.380 nan 0.000 0.449 74 Y N 0.040 120.414 120.300 0.124 0.000 2.618 74 Y HA 0.637 5.187 4.550 -0.000 0.000 0.326 74 Y C 0.544 176.400 175.900 -0.074 0.000 1.168 74 Y CA -1.470 56.627 58.100 -0.006 0.000 1.269 74 Y CB 1.093 39.566 38.460 0.023 0.000 1.388 74 Y HN 0.039 nan 8.280 nan 0.000 0.528 75 A N -0.010 122.823 122.820 0.022 0.000 3.154 75 A HA 0.621 4.941 4.320 -0.000 0.000 0.310 75 A C 0.882 178.366 177.584 -0.166 0.000 1.093 75 A CA 0.232 52.216 52.037 -0.089 0.000 1.006 75 A CB -0.929 17.995 19.000 -0.127 0.000 1.084 75 A HN 0.777 nan 8.150 nan 0.000 0.549 76 A N 0.265 123.034 122.820 -0.085 0.000 1.975 76 A HA 0.196 4.516 4.320 -0.000 0.000 0.215 76 A C 1.050 178.577 177.584 -0.094 0.000 1.170 76 A CA 1.224 53.199 52.037 -0.104 0.000 0.656 76 A CB -0.173 18.794 19.000 -0.055 0.000 0.821 76 A HN 0.640 nan 8.150 nan 0.000 0.449 77 D N -2.207 118.157 120.400 -0.059 0.000 2.478 77 D HA 0.310 4.950 4.640 -0.000 0.000 0.263 77 D C 0.793 177.057 176.300 -0.062 0.000 1.153 77 D CA -0.482 53.488 54.000 -0.050 0.000 1.038 77 D CB 0.273 41.062 40.800 -0.019 0.000 1.120 77 D HN -0.043 nan 8.370 nan 0.000 0.564 78 Q N -0.191 119.582 119.800 -0.047 0.000 2.046 78 Q HA -0.133 4.207 4.340 -0.000 0.000 0.200 78 Q C 2.109 178.091 176.000 -0.029 0.000 0.975 78 Q CA 1.785 57.562 55.803 -0.042 0.000 0.836 78 Q CB -0.283 28.437 28.738 -0.031 0.000 0.896 78 Q HN 0.566 nan 8.270 nan 0.000 0.428 79 R N -0.796 119.693 120.500 -0.018 0.000 2.134 79 R HA -0.191 4.149 4.340 -0.000 0.000 0.248 79 R C 1.982 178.278 176.300 -0.007 0.000 1.143 79 R CA 1.870 57.965 56.100 -0.008 0.000 0.957 79 R CB -0.825 29.476 30.300 0.002 0.000 0.867 79 R HN 0.448 nan 8.270 nan 0.000 0.441 80 G N 0.362 109.157 108.800 -0.008 0.000 2.394 80 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.214 80 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.214 80 G C 1.378 176.275 174.900 -0.004 0.000 1.176 80 G CA 0.628 45.727 45.100 -0.001 0.000 0.786 80 G HN 0.237 nan 8.290 nan 0.000 0.533 81 K N 0.525 120.907 120.400 -0.030 0.000 2.074 81 K HA -0.103 4.217 4.320 -0.000 0.000 0.209 81 K C 2.162 178.777 176.600 0.025 0.000 1.048 81 K CA 1.684 57.973 56.287 0.003 0.000 0.926 81 K CB -0.166 32.295 32.500 -0.065 0.000 0.713 81 K HN 0.172 nan 8.250 nan 0.000 0.444 82 D N 0.208 120.606 120.400 -0.005 0.000 2.087 82 D HA -0.147 4.493 4.640 -0.000 0.000 0.192 82 D C 1.710 177.993 176.300 -0.028 0.000 0.993 82 D CA 1.150 55.141 54.000 -0.016 0.000 0.828 82 D CB -0.067 40.722 40.800 -0.019 0.000 0.968 82 D HN 0.114 nan 8.370 nan 0.000 0.448 83 K N 0.247 120.634 120.400 -0.022 0.000 2.059 83 K HA -0.175 4.145 4.320 -0.000 0.000 0.212 83 K C 2.386 178.973 176.600 -0.021 0.000 1.050 83 K CA 0.919 57.188 56.287 -0.029 0.000 0.927 83 K CB -0.939 31.556 32.500 -0.007 0.000 0.714 83 K HN 0.247 nan 8.250 nan 0.000 0.447 84 C N 0.869 120.174 119.300 0.008 0.000 2.429 84 C HA -0.059 4.401 4.460 -0.000 0.000 0.277 84 C C 2.937 177.913 174.990 -0.024 0.000 1.262 84 C CA 0.934 59.957 59.018 0.008 0.000 1.733 84 C CB -0.970 26.779 27.740 0.015 0.000 2.010 84 C HN 0.542 nan 8.230 nan 0.000 0.483 85 A N 0.482 123.284 122.820 -0.031 0.000 1.851 85 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 85 A C 2.360 179.884 177.584 -0.100 0.000 1.195 85 A CA 1.896 53.901 52.037 -0.054 0.000 0.622 85 A CB -0.969 18.009 19.000 -0.038 0.000 0.831 85 A HN 0.693 nan 8.150 nan 0.000 0.444 86 R N -0.407 119.997 120.500 -0.160 0.000 2.159 86 R HA -0.279 4.061 4.340 -0.000 0.000 0.249 86 R C 1.687 177.613 176.300 -0.624 0.000 1.136 86 R CA 2.498 58.371 56.100 -0.377 0.000 0.951 86 R CB -0.659 29.423 30.300 -0.363 0.000 0.876 86 R HN 0.568 nan 8.270 nan 0.000 0.440 87 D N 0.068 120.287 120.400 -0.303 0.000 2.084 87 D HA -0.145 4.495 4.640 -0.000 0.000 0.194 87 D C 1.963 178.387 176.300 0.207 0.000 0.990 87 D CA 1.444 55.427 54.000 -0.029 0.000 0.826 87 D CB -0.316 40.690 40.800 0.342 0.000 0.971 87 D HN 0.340 nan 8.370 nan 0.000 0.453 88 I N 0.886 121.564 120.570 0.180 0.000 2.208 88 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 88 I C 2.522 178.759 176.117 0.201 0.000 1.097 88 I CA 1.342 62.775 61.300 0.222 0.000 1.363 88 I CB -0.955 37.082 38.000 0.062 0.000 1.051 88 I HN 0.028 nan 8.210 nan 0.000 0.413 89 G N 0.706 109.545 108.800 0.064 0.000 2.476 89 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 89 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 89 G C 1.494 176.498 174.900 0.174 0.000 1.164 89 G CA 0.726 45.861 45.100 0.059 0.000 0.768 89 G HN 0.200 nan 8.290 nan 0.000 0.560 90 Y N 0.163 120.498 120.300 0.060 0.000 2.053 90 Y HA -0.150 4.400 4.550 -0.000 0.000 0.277 90 Y C 2.702 178.568 175.900 -0.057 0.000 1.159 90 Y CA 0.656 58.740 58.100 -0.028 0.000 1.125 90 Y CB -1.438 36.986 38.460 -0.061 0.000 0.969 90 Y HN 0.286 nan 8.280 nan 0.000 0.492 91 Y N -0.784 119.626 120.300 0.184 0.000 2.081 91 Y HA -0.288 4.262 4.550 -0.000 0.000 0.280 91 Y C 2.570 178.515 175.900 0.076 0.000 1.163 91 Y CA 1.654 59.825 58.100 0.118 0.000 1.135 91 Y CB -1.084 37.456 38.460 0.133 0.000 0.970 91 Y HN 0.089 nan 8.280 nan 0.000 0.498 92 L N 0.304 121.665 121.223 0.229 0.000 1.989 92 L HA -0.244 4.096 4.340 -0.000 0.000 0.211 92 L C 2.581 179.446 176.870 -0.007 0.000 1.071 92 L CA 1.950 56.863 54.840 0.123 0.000 0.749 92 L CB -0.694 41.429 42.059 0.107 0.000 0.890 92 L HN 0.113 nan 8.230 nan 0.000 0.431 93 R N -1.314 119.136 120.500 -0.082 0.000 2.112 93 R HA -0.240 4.100 4.340 -0.000 0.000 0.242 93 R C 2.230 178.173 176.300 -0.595 0.000 1.137 93 R CA 2.325 58.215 56.100 -0.349 0.000 0.944 93 R CB -0.235 29.862 30.300 -0.338 0.000 0.857 93 R HN 0.298 nan 8.270 nan 0.000 0.435 94 M N -0.053 119.345 119.600 -0.336 0.000 2.089 94 M HA -0.188 4.292 4.480 -0.000 0.000 0.257 94 M C 2.320 178.571 176.300 -0.081 0.000 1.071 94 M CA 1.504 56.727 55.300 -0.128 0.000 1.096 94 M CB -1.085 31.500 32.600 -0.024 0.000 1.330 94 M HN 0.114 nan 8.290 nan 0.000 0.403 95 V N 0.496 120.395 119.914 -0.024 0.000 2.332 95 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 95 V C 2.724 178.804 176.094 -0.023 0.000 1.055 95 V CA 2.323 64.639 62.300 0.026 0.000 1.038 95 V CB -1.590 30.313 31.823 0.132 0.000 0.651 95 V HN 0.685 nan 8.190 nan 0.000 0.450 96 T N -1.555 112.963 114.554 -0.060 0.000 2.684 96 T HA -0.287 4.063 4.350 -0.000 0.000 0.267 96 T C 1.890 176.623 174.700 0.056 0.000 1.036 96 T CA 1.900 63.987 62.100 -0.021 0.000 1.148 96 T CB -0.601 68.237 68.868 -0.050 0.000 0.863 96 T HN 0.378 nan 8.240 nan 0.000 0.436 97 Y N 1.295 121.572 120.300 -0.037 0.000 2.151 97 Y HA -0.089 4.461 4.550 -0.000 0.000 0.284 97 Y C 3.292 179.103 175.900 -0.148 0.000 1.166 97 Y CA -0.140 57.927 58.100 -0.055 0.000 1.163 97 Y CB -1.556 36.898 38.460 -0.010 0.000 0.974 97 Y HN 0.382 nan 8.280 nan 0.000 0.511 98 C N -0.419 118.802 119.300 -0.132 0.000 2.429 98 C HA -0.165 4.295 4.460 -0.000 0.000 0.277 98 C C 2.915 177.653 174.990 -0.421 0.000 1.262 98 C CA 0.682 59.372 59.018 -0.548 0.000 1.733 98 C CB -1.486 25.473 27.740 -1.302 0.000 2.010 98 C HN 0.476 nan 8.230 nan 0.000 0.483 99 L N 0.475 121.600 121.223 -0.164 0.000 2.017 99 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 99 L C 2.485 179.390 176.870 0.059 0.000 1.073 99 L CA 1.532 56.434 54.840 0.104 0.000 0.745 99 L CB -0.545 41.596 42.059 0.136 0.000 0.894 99 L HN 0.351 nan 8.230 nan 0.000 0.432 100 I N -0.139 120.455 120.570 0.040 0.000 2.226 100 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 100 I C 2.627 178.747 176.117 0.006 0.000 1.100 100 I CA 1.403 62.729 61.300 0.042 0.000 1.374 100 I CB -0.599 37.444 38.000 0.071 0.000 1.057 100 I HN 0.230 nan 8.210 nan 0.000 0.413 101 A N 0.183 122.984 122.820 -0.031 0.000 2.072 101 A HA 0.217 4.537 4.320 -0.000 0.000 0.216 101 A C 1.950 179.498 177.584 -0.060 0.000 1.156 101 A CA 0.995 52.995 52.037 -0.061 0.000 0.701 101 A CB -0.525 18.419 19.000 -0.094 0.000 0.816 101 A HN 0.582 nan 8.150 nan 0.000 0.458 102 G N -2.473 106.311 108.800 -0.027 0.000 2.143 102 G HA2 0.168 4.128 3.960 -0.000 0.000 0.248 102 G HA3 0.168 4.128 3.960 -0.000 0.000 0.248 102 G C 0.613 175.536 174.900 0.038 0.000 0.991 102 G CA 0.494 45.608 45.100 0.022 0.000 0.689 102 G HN 1.798 nan 8.290 nan 0.000 0.522 103 G N -2.456 106.325 108.800 -0.032 0.000 2.608 103 G HA2 0.699 4.659 3.960 -0.000 0.000 0.291 103 G HA3 0.699 4.659 3.960 -0.000 0.000 0.291 103 G C 0.708 175.485 174.900 -0.206 0.000 1.425 103 G CA 0.854 45.934 45.100 -0.033 0.000 0.787 103 G HN 1.182 nan 8.290 nan 0.000 0.484 104 T N -2.160 112.299 114.554 -0.157 0.000 3.072 104 T HA 0.102 4.452 4.350 -0.000 0.000 0.266 104 T C 2.418 177.027 174.700 -0.151 0.000 1.127 104 T CA 1.794 63.750 62.100 -0.239 0.000 1.107 104 T CB -0.321 68.280 68.868 -0.444 0.000 0.910 104 T HN 1.174 nan 8.240 nan 0.000 0.513 105 G N 3.092 111.803 108.800 -0.149 0.000 2.649 105 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 105 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 105 G C -0.478 174.294 174.900 -0.214 0.000 1.189 105 G CA 1.172 46.180 45.100 -0.153 0.000 0.777 105 G HN 0.515 nan 8.290 nan 0.000 0.602 106 P HA 0.013 nan 4.420 nan 0.000 0.221 106 P C 1.909 179.123 177.300 -0.142 0.000 1.150 106 P CA 0.904 63.841 63.100 -0.272 0.000 0.800 106 P CB -0.052 31.639 31.700 -0.015 0.000 0.787 107 M N -0.673 118.898 119.600 -0.048 0.000 2.193 107 M HA -0.102 4.378 4.480 -0.000 0.000 0.265 107 M C 1.234 177.536 176.300 0.002 0.000 1.071 107 M CA 1.685 56.998 55.300 0.021 0.000 1.140 107 M CB -0.347 32.306 32.600 0.089 0.000 1.369 107 M HN -0.208 nan 8.290 nan 0.000 0.423 108 D N 0.523 120.928 120.400 0.010 0.000 2.106 108 D HA -0.244 4.396 4.640 -0.000 0.000 0.191 108 D C 1.736 177.983 176.300 -0.088 0.000 0.997 108 D CA 1.626 55.629 54.000 0.004 0.000 0.834 108 D CB -0.304 40.503 40.800 0.012 0.000 0.956 108 D HN 0.537 nan 8.370 nan 0.000 0.448 109 E N -1.213 118.851 120.200 -0.227 0.000 2.158 109 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 109 E C 1.438 177.931 176.600 -0.179 0.000 0.982 109 E CA 0.482 56.712 56.400 -0.284 0.000 0.823 109 E CB 0.176 29.584 29.700 -0.486 0.000 0.766 109 E HN 0.279 nan 8.360 nan 0.000 0.468 110 Y N -0.739 119.527 120.300 -0.055 0.000 2.509 110 Y HA 0.183 4.733 4.550 -0.000 0.000 0.270 110 Y C 1.639 177.465 175.900 -0.124 0.000 1.103 110 Y CA 0.211 58.260 58.100 -0.086 0.000 1.278 110 Y CB 0.278 38.694 38.460 -0.074 0.000 1.087 110 Y HN 0.068 nan 8.280 nan 0.000 0.542 111 L N -2.120 119.106 121.223 0.005 0.000 2.678 111 L HA 0.194 4.534 4.340 -0.000 0.000 0.187 111 L C 1.631 178.446 176.870 -0.092 0.000 1.073 111 L CA 0.414 55.191 54.840 -0.105 0.000 0.883 111 L CB -0.363 41.553 42.059 -0.239 0.000 1.501 111 L HN -0.122 nan 8.230 nan 0.000 0.488 112 I N 1.798 122.331 120.570 -0.063 0.000 2.179 112 I HA -0.150 4.020 4.170 -0.000 0.000 0.242 112 I C 1.363 177.458 176.117 -0.038 0.000 1.088 112 I CA 0.965 62.236 61.300 -0.048 0.000 1.357 112 I CB -0.354 37.626 38.000 -0.033 0.000 1.051 112 I HN 0.292 nan 8.210 nan 0.000 0.409 113 A N 1.001 123.804 122.820 -0.029 0.000 2.496 113 A HA 0.372 4.692 4.320 -0.000 0.000 0.278 113 A C 1.337 178.911 177.584 -0.017 0.000 1.137 113 A CA 0.697 52.721 52.037 -0.022 0.000 0.805 113 A CB -1.032 17.954 19.000 -0.023 0.000 1.077 113 A HN 0.793 nan 8.150 nan 0.000 0.513 114 G N 2.243 111.035 108.800 -0.013 0.000 2.195 114 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.246 114 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.246 114 G C 0.927 175.827 174.900 -0.001 0.000 0.984 114 G CA 0.536 45.634 45.100 -0.004 0.000 0.633 114 G HN 1.045 nan 8.290 nan 0.000 0.525 115 I N 1.979 122.539 120.570 -0.016 0.000 2.113 115 I HA -0.150 4.020 4.170 -0.000 0.000 0.242 115 I C 2.327 178.440 176.117 -0.006 0.000 1.064 115 I CA 2.800 64.088 61.300 -0.020 0.000 1.320 115 I CB -0.316 37.660 38.000 -0.040 0.000 1.028 115 I HN 0.301 nan 8.210 nan 0.000 0.406 116 D N 0.330 120.723 120.400 -0.011 0.000 2.192 116 D HA -0.272 4.368 4.640 -0.000 0.000 0.189 116 D C 2.159 178.459 176.300 0.001 0.000 1.007 116 D CA 2.007 56.000 54.000 -0.011 0.000 0.859 116 D CB -0.370 40.421 40.800 -0.015 0.000 0.936 116 D HN 0.506 nan 8.370 nan 0.000 0.447 117 E N -0.132 120.074 120.200 0.009 0.000 2.047 117 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 117 E C 2.343 178.975 176.600 0.053 0.000 0.987 117 E CA 0.507 56.917 56.400 0.017 0.000 0.799 117 E CB -0.050 29.660 29.700 0.016 0.000 0.752 117 E HN 0.042 nan 8.360 nan 0.000 0.449 118 V N 1.923 121.892 119.914 0.091 0.000 2.255 118 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 118 V C 1.812 178.039 176.094 0.222 0.000 1.051 118 V CA 1.982 64.401 62.300 0.199 0.000 1.018 118 V CB -0.588 31.317 31.823 0.137 0.000 0.641 118 V HN 0.307 nan 8.190 nan 0.000 0.445 119 N N -0.281 118.483 118.700 0.106 0.000 2.166 119 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 119 N C 1.969 177.500 175.510 0.036 0.000 1.019 119 N CA 1.264 54.359 53.050 0.075 0.000 0.856 119 N CB -0.418 38.075 38.487 0.010 0.000 0.993 119 N HN 0.410 nan 8.380 nan 0.000 0.426 120 R N 0.345 120.851 120.500 0.010 0.000 2.066 120 R HA -0.015 4.325 4.340 -0.000 0.000 0.232 120 R C 1.821 178.094 176.300 -0.046 0.000 1.131 120 R CA 1.379 57.463 56.100 -0.026 0.000 0.955 120 R CB -0.392 29.890 30.300 -0.030 0.000 0.851 120 R HN 0.169 nan 8.270 nan 0.000 0.432 121 T N 0.464 114.982 114.554 -0.059 0.000 2.652 121 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 121 T C 1.245 175.747 174.700 -0.330 0.000 1.039 121 T CA 1.602 63.573 62.100 -0.214 0.000 1.153 121 T CB -0.248 68.448 68.868 -0.286 0.000 0.863 121 T HN 0.165 nan 8.240 nan 0.000 0.428 122 F N 0.978 120.924 119.950 -0.008 0.000 2.797 122 F HA 0.264 4.791 4.527 -0.000 0.000 0.302 122 F C 0.968 176.753 175.800 -0.026 0.000 1.130 122 F CA -0.108 57.891 58.000 -0.002 0.000 1.387 122 F CB -0.443 38.573 39.000 0.027 0.000 1.107 122 F HN 0.148 nan 8.300 nan 0.000 0.577 123 E N 1.113 121.345 120.200 0.052 0.000 2.246 123 E HA -0.209 4.141 4.350 -0.000 0.000 0.211 123 E C -0.818 175.734 176.600 -0.080 0.000 1.278 123 E CA -0.039 56.339 56.400 -0.037 0.000 0.694 123 E CB -1.392 28.273 29.700 -0.058 0.000 1.166 123 E HN 0.339 nan 8.360 nan 0.000 0.370 124 L N 0.298 121.476 121.223 -0.074 0.000 2.325 124 L HA 0.439 4.779 4.340 -0.000 0.000 0.278 124 L C 0.609 177.134 176.870 -0.575 0.000 1.023 124 L CA -0.700 54.019 54.840 -0.201 0.000 0.811 124 L CB 1.858 44.023 42.059 0.176 0.000 1.249 124 L HN 0.018 nan 8.230 nan 0.000 0.431 125 S N 2.248 117.031 115.700 -1.527 0.000 2.489 125 S HA 0.308 4.778 4.470 -0.000 0.000 0.277 125 S C -1.676 172.574 174.600 -0.584 0.000 1.230 125 S CA -1.412 56.065 58.200 -1.205 0.000 1.053 125 S CB 1.241 63.406 63.200 -1.724 0.000 0.955 125 S HN 0.356 nan 8.310 nan 0.000 0.488 126 P HA -0.090 nan 4.420 nan 0.000 0.216 126 P C 1.397 178.667 177.300 -0.051 0.000 1.150 126 P CA 1.105 64.181 63.100 -0.041 0.000 0.843 126 P CB 0.077 31.744 31.700 -0.056 0.000 0.787 127 S N -1.784 113.798 115.700 -0.196 0.000 2.383 127 S HA -0.175 4.295 4.470 -0.000 0.000 0.229 127 S C 1.556 176.136 174.600 -0.033 0.000 1.030 127 S CA 1.048 59.197 58.200 -0.085 0.000 1.002 127 S CB -0.952 62.209 63.200 -0.065 0.000 0.829 127 S HN 0.217 nan 8.310 nan 0.000 0.467 128 W N 0.966 122.024 121.300 -0.404 0.000 2.333 128 W HA -0.072 4.588 4.660 -0.000 0.000 0.316 128 W C 2.073 178.433 176.519 -0.264 0.000 1.215 128 W CA 0.345 57.413 57.345 -0.463 0.000 1.278 128 W CB -1.771 27.309 29.460 -0.632 0.000 1.154 128 W HN 0.392 nan 8.180 nan 0.000 0.486 129 Y N -0.075 120.263 120.300 0.063 0.000 2.274 129 Y HA -0.154 4.396 4.550 -0.000 0.000 0.290 129 Y C 2.518 178.351 175.900 -0.111 0.000 1.145 129 Y CA 1.248 59.285 58.100 -0.105 0.000 1.203 129 Y CB -1.169 37.151 38.460 -0.233 0.000 0.984 129 Y HN -0.135 nan 8.280 nan 0.000 0.533 130 I N -0.251 120.389 120.570 0.117 0.000 2.226 130 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 130 I C 2.462 178.646 176.117 0.110 0.000 1.100 130 I CA 1.614 62.969 61.300 0.092 0.000 1.374 130 I CB -0.180 37.882 38.000 0.104 0.000 1.057 130 I HN 0.163 nan 8.210 nan 0.000 0.413 131 E N 1.270 121.572 120.200 0.170 0.000 2.051 131 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 131 E C 2.123 178.784 176.600 0.101 0.000 0.991 131 E CA 1.708 58.206 56.400 0.163 0.000 0.799 131 E CB -0.202 29.652 29.700 0.256 0.000 0.748 131 E HN 0.415 nan 8.360 nan 0.000 0.449 132 A N 0.613 123.459 122.820 0.043 0.000 1.873 132 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 132 A C 2.321 179.953 177.584 0.080 0.000 1.193 132 A CA 1.928 53.967 52.037 0.004 0.000 0.629 132 A CB -1.003 17.962 19.000 -0.058 0.000 0.826 132 A HN 0.349 nan 8.150 nan 0.000 0.447 133 L N -0.929 120.321 121.223 0.046 0.000 2.012 133 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 133 L C 2.595 179.534 176.870 0.114 0.000 1.073 133 L CA 1.931 56.820 54.840 0.081 0.000 0.748 133 L CB -0.557 41.532 42.059 0.050 0.000 0.891 133 L HN 0.326 nan 8.230 nan 0.000 0.431 134 K N -0.792 119.670 120.400 0.104 0.000 2.103 134 K HA -0.241 4.079 4.320 -0.000 0.000 0.207 134 K C 2.167 178.814 176.600 0.077 0.000 1.048 134 K CA 1.755 58.093 56.287 0.085 0.000 0.930 134 K CB -0.292 32.256 32.500 0.080 0.000 0.716 134 K HN 0.212 nan 8.250 nan 0.000 0.444 135 Y N 1.564 121.860 120.300 -0.006 0.000 2.089 135 Y HA -0.221 4.329 4.550 -0.000 0.000 0.282 135 Y C 1.911 177.797 175.900 -0.024 0.000 1.139 135 Y CA 1.507 59.592 58.100 -0.025 0.000 1.123 135 Y CB -0.289 38.151 38.460 -0.034 0.000 0.980 135 Y HN -0.082 nan 8.280 nan 0.000 0.493 136 I N 0.512 121.204 120.570 0.204 0.000 2.185 136 I HA -0.424 3.746 4.170 -0.000 0.000 0.246 136 I C 2.496 178.608 176.117 -0.007 0.000 1.088 136 I CA 1.874 63.248 61.300 0.123 0.000 1.347 136 I CB -0.508 37.618 38.000 0.211 0.000 1.041 136 I HN 0.241 nan 8.210 nan 0.000 0.415 137 K N 0.637 121.046 120.400 0.015 0.000 2.034 137 K HA -0.216 4.104 4.320 -0.000 0.000 0.214 137 K C 1.916 178.270 176.600 -0.409 0.000 1.051 137 K CA 1.924 58.179 56.287 -0.053 0.000 0.931 137 K CB -0.275 32.232 32.500 0.011 0.000 0.715 137 K HN 0.382 nan 8.250 nan 0.000 0.446 138 A N 0.303 122.921 122.820 -0.337 0.000 2.238 138 A HA 0.029 4.349 4.320 -0.000 0.000 0.208 138 A C 0.965 178.275 177.584 -0.456 0.000 1.177 138 A CA 0.590 52.411 52.037 -0.359 0.000 0.804 138 A CB -0.006 18.846 19.000 -0.247 0.000 0.823 138 A HN 0.303 nan 8.150 nan 0.000 0.482 139 N N -1.367 117.003 118.700 -0.549 0.000 2.129 139 N HA -0.009 4.731 4.740 -0.000 0.000 0.222 139 N C 0.995 176.365 175.510 -0.234 0.000 1.303 139 N CA 0.725 53.513 53.050 -0.438 0.000 0.897 139 N CB 0.063 38.154 38.487 -0.659 0.000 1.093 139 N HN 0.785 nan 8.380 nan 0.000 0.501 140 H N 0.579 119.605 119.070 -0.075 0.000 2.456 140 H HA 0.132 4.688 4.556 -0.000 0.000 0.296 140 H C 1.257 176.574 175.328 -0.019 0.000 1.079 140 H CA 1.111 57.147 56.048 -0.020 0.000 1.322 140 H CB -0.772 28.994 29.762 0.007 0.000 1.388 140 H HN 0.078 nan 8.280 nan 0.000 0.538 141 G N 0.903 109.718 108.800 0.025 0.000 2.371 141 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.299 141 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.299 141 G C -0.296 174.719 174.900 0.192 0.000 1.014 141 G CA 0.528 45.671 45.100 0.072 0.000 1.097 141 G HN 0.490 nan 8.290 nan 0.000 0.512 142 L N -0.133 121.320 121.223 0.382 0.000 2.357 142 L HA 0.730 5.070 4.340 -0.000 0.000 0.273 142 L C 0.907 177.840 176.870 0.104 0.000 1.080 142 L CA -0.484 54.452 54.840 0.159 0.000 0.803 142 L CB 1.581 43.638 42.059 -0.004 0.000 1.174 142 L HN 0.398 nan 8.230 nan 0.000 0.443 143 A N 1.588 124.440 122.820 0.053 0.000 2.282 143 A HA 0.778 5.098 4.320 -0.000 0.000 0.319 143 A C 0.610 178.209 177.584 0.025 0.000 1.121 143 A CA 0.296 52.356 52.037 0.038 0.000 0.836 143 A CB 0.822 19.837 19.000 0.025 0.000 1.146 143 A HN 0.968 nan 8.150 nan 0.000 0.494 144 G N 1.097 109.910 108.800 0.020 0.000 2.596 144 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.295 144 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.295 144 G C 0.580 175.480 174.900 0.001 0.000 1.240 144 G CA 0.899 46.004 45.100 0.009 0.000 0.985 144 G HN 0.728 nan 8.290 nan 0.000 0.555 145 D N 0.527 120.925 120.400 -0.002 0.000 2.116 145 D HA -0.030 4.610 4.640 -0.000 0.000 0.193 145 D C 2.865 179.153 176.300 -0.020 0.000 0.998 145 D CA 2.849 56.843 54.000 -0.010 0.000 0.836 145 D CB -0.926 39.872 40.800 -0.004 0.000 0.951 145 D HN 0.902 nan 8.370 nan 0.000 0.449 146 A N 1.018 123.829 122.820 -0.015 0.000 1.873 146 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 146 A C 2.348 179.889 177.584 -0.071 0.000 1.193 146 A CA 3.029 55.048 52.037 -0.030 0.000 0.629 146 A CB -1.045 17.944 19.000 -0.020 0.000 0.826 146 A HN 0.273 nan 8.150 nan 0.000 0.447 147 A N -0.282 122.505 122.820 -0.056 0.000 1.865 147 A HA 0.077 4.397 4.320 -0.000 0.000 0.217 147 A C 2.588 180.146 177.584 -0.044 0.000 1.191 147 A CA 2.711 54.716 52.037 -0.053 0.000 0.623 147 A CB -1.300 17.741 19.000 0.068 0.000 0.826 147 A HN 1.278 nan 8.150 nan 0.000 0.444 148 A N -0.734 122.067 122.820 -0.032 0.000 1.892 148 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 148 A C 2.089 179.612 177.584 -0.101 0.000 1.188 148 A CA 2.030 54.041 52.037 -0.044 0.000 0.631 148 A CB -0.604 18.373 19.000 -0.038 0.000 0.822 148 A HN 0.689 nan 8.150 nan 0.000 0.447 149 E N -0.519 119.608 120.200 -0.121 0.000 2.047 149 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 149 E C 2.292 178.721 176.600 -0.286 0.000 0.987 149 E CA 0.862 57.131 56.400 -0.219 0.000 0.799 149 E CB -0.231 29.396 29.700 -0.122 0.000 0.752 149 E HN 0.538 nan 8.360 nan 0.000 0.449 150 A N 1.563 124.308 122.820 -0.125 0.000 1.865 150 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 150 A C 1.922 179.487 177.584 -0.032 0.000 1.191 150 A CA 1.826 53.840 52.037 -0.039 0.000 0.623 150 A CB -0.797 18.106 19.000 -0.162 0.000 0.826 150 A HN 0.256 nan 8.150 nan 0.000 0.444 151 N N 0.486 119.165 118.700 -0.036 0.000 2.137 151 N HA -0.178 4.562 4.740 -0.000 0.000 0.190 151 N C 2.065 177.566 175.510 -0.016 0.000 1.017 151 N CA 1.835 54.910 53.050 0.041 0.000 0.859 151 N CB -0.578 37.947 38.487 0.065 0.000 1.002 151 N HN 0.666 nan 8.380 nan 0.000 0.428 152 S N -0.064 115.545 115.700 -0.153 0.000 2.387 152 S HA -0.195 4.275 4.470 -0.000 0.000 0.230 152 S C 1.853 176.368 174.600 -0.141 0.000 1.035 152 S CA 1.017 59.087 58.200 -0.217 0.000 1.014 152 S CB -0.548 62.420 63.200 -0.387 0.000 0.836 152 S HN 0.341 nan 8.310 nan 0.000 0.466 153 Y N 1.032 121.381 120.300 0.082 0.000 2.243 153 Y HA 0.242 4.792 4.550 -0.000 0.000 0.293 153 Y C 2.392 178.418 175.900 0.210 0.000 1.124 153 Y CA -0.105 58.077 58.100 0.136 0.000 1.159 153 Y CB -1.010 37.501 38.460 0.086 0.000 1.008 153 Y HN 0.181 nan 8.280 nan 0.000 0.527 154 L N 0.519 121.921 121.223 0.297 0.000 1.978 154 L HA -0.276 4.064 4.340 -0.000 0.000 0.218 154 L C 1.974 178.968 176.870 0.208 0.000 1.075 154 L CA 1.889 56.873 54.840 0.239 0.000 0.767 154 L CB -1.270 40.905 42.059 0.194 0.000 0.890 154 L HN 0.210 nan 8.230 nan 0.000 0.434 155 D N -2.216 118.285 120.400 0.168 0.000 2.178 155 D HA -0.233 4.407 4.640 -0.000 0.000 0.201 155 D C 2.109 178.517 176.300 0.181 0.000 0.980 155 D CA 0.893 54.976 54.000 0.138 0.000 0.842 155 D CB -0.067 40.792 40.800 0.098 0.000 0.948 155 D HN 0.367 nan 8.370 nan 0.000 0.472 156 Y N 1.788 122.146 120.300 0.097 0.000 2.145 156 Y HA -0.200 4.350 4.550 -0.000 0.000 0.286 156 Y C 2.296 178.272 175.900 0.126 0.000 1.145 156 Y CA 1.666 59.833 58.100 0.111 0.000 1.148 156 Y CB -0.535 38.020 38.460 0.158 0.000 0.981 156 Y HN -0.051 nan 8.280 nan 0.000 0.507 157 A N 0.383 123.321 122.820 0.197 0.000 1.917 157 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 157 A C 2.327 179.944 177.584 0.055 0.000 1.182 157 A CA 2.215 54.332 52.037 0.133 0.000 0.633 157 A CB -1.261 17.933 19.000 0.323 0.000 0.819 157 A HN 0.580 nan 8.150 nan 0.000 0.448 158 I N -0.019 120.594 120.570 0.071 0.000 2.179 158 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 158 I C 2.352 178.474 176.117 0.009 0.000 1.088 158 I CA 1.376 62.703 61.300 0.045 0.000 1.357 158 I CB -0.436 37.602 38.000 0.064 0.000 1.051 158 I HN 0.401 nan 8.210 nan 0.000 0.409 159 N N 0.829 119.523 118.700 -0.009 0.000 2.166 159 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 159 N C 1.911 177.364 175.510 -0.096 0.000 1.019 159 N CA 1.477 54.505 53.050 -0.038 0.000 0.856 159 N CB -0.116 38.361 38.487 -0.017 0.000 0.993 159 N HN 0.342 nan 8.380 nan 0.000 0.426 160 A N 0.922 123.628 122.820 -0.189 0.000 2.070 160 A HA -0.052 4.268 4.320 -0.000 0.000 0.220 160 A C 1.795 179.332 177.584 -0.080 0.000 1.159 160 A CA 0.916 52.842 52.037 -0.185 0.000 0.656 160 A CB -0.322 18.512 19.000 -0.276 0.000 0.800 160 A HN 0.226 nan 8.150 nan 0.000 0.453 161 L N 0.143 121.343 121.223 -0.040 0.000 2.741 161 L HA 0.202 4.542 4.340 -0.000 0.000 0.237 161 L C 0.002 176.866 176.870 -0.011 0.000 1.178 161 L CA -0.162 54.669 54.840 -0.014 0.000 0.973 161 L CB -0.126 41.940 42.059 0.011 0.000 1.255 161 L HN 0.338 nan 8.230 nan 0.000 0.498 162 S N 0.000 115.691 115.700 -0.016 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 162 S CB 0.000 63.205 63.200 0.007 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517