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_O 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 0.000 176.235 176.300 -0.109 0.000 1.140 1 M CA 0.000 55.228 55.300 -0.119 0.000 0.988 1 M CB 0.000 32.521 32.600 -0.131 0.000 1.302 2 K N 2.677 123.021 120.400 -0.093 0.000 2.110 2 K HA -0.014 4.306 4.320 -0.000 0.000 0.246 2 K C -0.203 176.342 176.600 -0.092 0.000 1.338 2 K CA 1.104 57.342 56.287 -0.082 0.000 1.363 2 K CB -0.159 32.299 32.500 -0.070 0.000 0.786 2 K HN 0.534 nan 8.250 nan 0.000 0.466 3 T N 1.421 115.922 114.554 -0.088 0.000 2.907 3 T HA 0.376 4.726 4.350 -0.000 0.000 0.292 3 T C -1.998 172.649 174.700 -0.088 0.000 1.043 3 T CA -2.234 59.811 62.100 -0.090 0.000 1.003 3 T CB 1.843 70.650 68.868 -0.100 0.000 1.084 3 T HN 0.076 nan 8.240 nan 0.000 0.483 4 P HA -0.145 nan 4.420 nan 0.000 0.217 4 P C 1.786 179.018 177.300 -0.114 0.000 1.162 4 P CA 1.279 64.316 63.100 -0.105 0.000 0.901 4 P CB -0.068 31.549 31.700 -0.139 0.000 0.793 5 L N -1.278 119.861 121.223 -0.141 0.000 1.994 5 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 5 L C 2.678 179.502 176.870 -0.077 0.000 1.071 5 L CA 2.652 57.422 54.840 -0.116 0.000 0.745 5 L CB -2.114 39.872 42.059 -0.121 0.000 0.892 5 L HN 0.175 nan 8.230 nan 0.000 0.431 6 T N -3.732 110.778 114.554 -0.074 0.000 2.777 6 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 6 T C 1.544 176.209 174.700 -0.057 0.000 1.040 6 T CA 1.346 63.409 62.100 -0.062 0.000 1.141 6 T CB -0.343 68.487 68.868 -0.064 0.000 0.868 6 T HN 0.145 nan 8.240 nan 0.000 0.444 7 D N 2.011 122.375 120.400 -0.060 0.000 2.103 7 D HA -0.039 4.601 4.640 -0.000 0.000 0.190 7 D C 2.466 178.739 176.300 -0.046 0.000 0.997 7 D CA 1.812 55.782 54.000 -0.051 0.000 0.833 7 D CB -0.758 40.012 40.800 -0.051 0.000 0.961 7 D HN 0.523 nan 8.370 nan 0.000 0.447 8 A N -0.022 122.768 122.820 -0.050 0.000 1.873 8 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 8 A C 2.572 180.133 177.584 -0.040 0.000 1.193 8 A CA 2.029 54.040 52.037 -0.044 0.000 0.629 8 A CB -1.059 17.910 19.000 -0.052 0.000 0.826 8 A HN 0.198 nan 8.150 nan 0.000 0.447 9 V N -0.557 119.332 119.914 -0.043 0.000 2.392 9 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 9 V C 2.803 178.870 176.094 -0.045 0.000 1.059 9 V CA 2.388 64.662 62.300 -0.042 0.000 1.051 9 V CB -0.759 31.038 31.823 -0.042 0.000 0.658 9 V HN 0.627 nan 8.190 nan 0.000 0.455 10 S N -0.521 115.153 115.700 -0.043 0.000 2.368 10 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 10 S C 2.112 176.690 174.600 -0.036 0.000 1.029 10 S CA 2.025 60.200 58.200 -0.041 0.000 0.988 10 S CB -0.312 62.864 63.200 -0.040 0.000 0.838 10 S HN 0.810 nan 8.310 nan 0.000 0.462 11 T N 2.136 116.671 114.554 -0.032 0.000 2.674 11 T HA -0.025 4.325 4.350 -0.000 0.000 0.265 11 T C 2.071 176.754 174.700 -0.027 0.000 1.039 11 T CA 1.247 63.332 62.100 -0.026 0.000 1.150 11 T CB -0.920 67.935 68.868 -0.021 0.000 0.864 11 T HN 0.446 nan 8.240 nan 0.000 0.427 12 A N 2.176 124.978 122.820 -0.030 0.000 1.884 12 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 12 A C 2.193 179.749 177.584 -0.046 0.000 1.197 12 A CA 2.341 54.359 52.037 -0.031 0.000 0.637 12 A CB -1.172 17.809 19.000 -0.033 0.000 0.827 12 A HN 0.493 nan 8.150 nan 0.000 0.450 13 D N -0.416 119.949 120.400 -0.057 0.000 2.117 13 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 13 D C 2.291 178.561 176.300 -0.050 0.000 0.987 13 D CA 1.915 55.875 54.000 -0.066 0.000 0.829 13 D CB -0.166 40.594 40.800 -0.065 0.000 0.961 13 D HN 0.489 nan 8.370 nan 0.000 0.460 14 S N -0.927 114.750 115.700 -0.038 0.000 2.474 14 S HA -0.145 4.325 4.470 -0.000 0.000 0.235 14 S C 1.417 176.003 174.600 -0.024 0.000 0.997 14 S CA 0.686 58.868 58.200 -0.029 0.000 0.949 14 S CB -0.282 62.903 63.200 -0.025 0.000 0.766 14 S HN 0.324 nan 8.310 nan 0.000 0.517 15 Q N 0.374 120.160 119.800 -0.023 0.000 2.188 15 Q HA 0.415 4.755 4.340 -0.000 0.000 0.212 15 Q C 0.982 176.973 176.000 -0.016 0.000 0.846 15 Q CA 0.144 55.939 55.803 -0.014 0.000 0.989 15 Q CB 0.415 29.150 28.738 -0.006 0.000 1.114 15 Q HN 0.601 nan 8.270 nan 0.000 0.488 16 G N 2.469 111.250 108.800 -0.033 0.000 2.379 16 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.297 16 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.297 16 G C -0.166 174.710 174.900 -0.041 0.000 1.004 16 G CA 0.780 45.852 45.100 -0.046 0.000 0.921 16 G HN 0.413 nan 8.290 nan 0.000 0.511 17 R N -1.716 118.762 120.500 -0.036 0.000 2.854 17 R HA 0.774 5.114 4.340 -0.000 0.000 0.271 17 R C -0.385 175.910 176.300 -0.010 0.000 0.996 17 R CA -1.266 54.848 56.100 0.022 0.000 0.961 17 R CB 1.194 31.531 30.300 0.060 0.000 1.182 17 R HN -0.029 nan 8.270 nan 0.000 0.479 18 F N 1.034 120.977 119.950 -0.011 0.000 2.444 18 F HA 0.190 4.717 4.527 -0.000 0.000 0.331 18 F C 0.891 176.681 175.800 -0.016 0.000 1.167 18 F CA -0.328 57.664 58.000 -0.013 0.000 1.262 18 F CB 0.570 39.563 39.000 -0.012 0.000 1.196 18 F HN 0.215 nan 8.300 nan 0.000 0.583 19 L N 2.500 123.829 121.223 0.177 0.000 2.499 19 L HA 0.086 4.426 4.340 -0.000 0.000 0.273 19 L C 0.589 177.509 176.870 0.083 0.000 1.195 19 L CA -0.047 54.843 54.840 0.084 0.000 0.882 19 L CB 0.103 42.194 42.059 0.054 0.000 1.133 19 L HN 0.732 nan 8.230 nan 0.000 0.483 20 S N 0.907 116.633 115.700 0.043 0.000 2.745 20 S HA 0.244 4.714 4.470 -0.000 0.000 0.292 20 S C 1.249 175.848 174.600 -0.002 0.000 1.127 20 S CA -0.095 58.121 58.200 0.026 0.000 1.007 20 S CB 1.532 64.747 63.200 0.024 0.000 1.165 20 S HN 0.694 nan 8.310 nan 0.000 0.544 21 S N 0.347 116.045 115.700 -0.004 0.000 2.400 21 S HA -0.134 4.336 4.470 -0.000 0.000 0.232 21 S C 1.739 176.326 174.600 -0.023 0.000 1.025 21 S CA 1.894 60.085 58.200 -0.015 0.000 0.993 21 S CB -1.800 61.406 63.200 0.010 0.000 0.808 21 S HN 0.791 nan 8.310 nan 0.000 0.478 22 T N 2.511 117.061 114.554 -0.007 0.000 2.597 22 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 22 T C 1.695 176.377 174.700 -0.030 0.000 1.053 22 T CA 2.144 64.240 62.100 -0.007 0.000 1.165 22 T CB -0.674 68.193 68.868 -0.001 0.000 0.863 22 T HN 0.594 nan 8.240 nan 0.000 0.427 23 E N 0.576 120.754 120.200 -0.036 0.000 2.204 23 E HA -0.025 4.325 4.350 -0.000 0.000 0.195 23 E C 2.162 178.702 176.600 -0.100 0.000 0.990 23 E CA 0.569 56.938 56.400 -0.053 0.000 0.821 23 E CB -0.319 29.359 29.700 -0.036 0.000 0.750 23 E HN 0.474 nan 8.360 nan 0.000 0.477 24 I N 0.522 121.006 120.570 -0.143 0.000 2.226 24 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 24 I C 2.159 178.002 176.117 -0.457 0.000 1.100 24 I CA 1.374 62.484 61.300 -0.316 0.000 1.374 24 I CB -0.700 37.103 38.000 -0.327 0.000 1.057 24 I HN 0.215 nan 8.210 nan 0.000 0.413 25 Q N 0.427 120.107 119.800 -0.200 0.000 2.124 25 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 25 Q C 2.452 178.467 176.000 0.025 0.000 0.977 25 Q CA 1.439 57.242 55.803 -0.001 0.000 0.850 25 Q CB -0.070 28.719 28.738 0.085 0.000 0.901 25 Q HN 0.343 nan 8.270 nan 0.000 0.429 26 V N 0.875 120.770 119.914 -0.032 0.000 2.252 26 V HA -0.354 3.766 4.120 -0.000 0.000 0.249 26 V C 2.249 178.311 176.094 -0.054 0.000 1.056 26 V CA 2.015 64.295 62.300 -0.034 0.000 1.022 26 V CB -1.102 30.689 31.823 -0.054 0.000 0.641 26 V HN 0.461 nan 8.190 nan 0.000 0.445 27 A N -0.599 122.165 122.820 -0.093 0.000 1.902 27 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 27 A C 2.055 179.725 177.584 0.143 0.000 1.181 27 A CA 1.818 53.808 52.037 -0.077 0.000 0.623 27 A CB -0.666 18.393 19.000 0.099 0.000 0.818 27 A HN 0.427 nan 8.150 nan 0.000 0.443 28 F N 0.396 120.448 119.950 0.170 0.000 2.046 28 F HA -0.084 4.443 4.527 -0.000 0.000 0.297 28 F C 2.745 178.608 175.800 0.106 0.000 1.123 28 F CA 0.767 58.875 58.000 0.180 0.000 1.199 28 F CB -1.439 37.623 39.000 0.103 0.000 0.972 28 F HN 0.264 nan 8.300 nan 0.000 0.474 29 G N -0.583 108.379 108.800 0.271 0.000 2.556 29 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.220 29 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.220 29 G C 1.791 176.721 174.900 0.050 0.000 1.156 29 G CA 1.496 46.667 45.100 0.119 0.000 0.766 29 G HN 0.264 nan 8.290 nan 0.000 0.583 30 R N 0.140 120.610 120.500 -0.049 0.000 2.070 30 R HA -0.003 4.337 4.340 -0.000 0.000 0.232 30 R C 2.326 178.551 176.300 -0.126 0.000 1.138 30 R CA 1.636 57.626 56.100 -0.184 0.000 0.936 30 R CB -1.056 28.984 30.300 -0.433 0.000 0.839 30 R HN 0.324 nan 8.270 nan 0.000 0.429 31 F N 1.003 121.002 119.950 0.082 0.000 2.161 31 F HA -0.066 4.461 4.527 -0.000 0.000 0.300 31 F C 2.580 178.419 175.800 0.065 0.000 1.089 31 F CA 1.383 59.430 58.000 0.078 0.000 1.282 31 F CB -0.578 38.487 39.000 0.108 0.000 1.010 31 F HN 0.053 nan 8.300 nan 0.000 0.485 32 R N 0.662 121.305 120.500 0.238 0.000 2.070 32 R HA -0.203 4.137 4.340 -0.000 0.000 0.233 32 R C 2.223 178.575 176.300 0.087 0.000 1.137 32 R CA 1.827 58.004 56.100 0.128 0.000 0.945 32 R CB -0.744 29.609 30.300 0.088 0.000 0.845 32 R HN 0.266 nan 8.270 nan 0.000 0.430 33 Q N 0.137 119.976 119.800 0.066 0.000 2.084 33 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 33 Q C 1.871 177.900 176.000 0.049 0.000 0.978 33 Q CA 2.154 57.981 55.803 0.041 0.000 0.844 33 Q CB -0.430 28.320 28.738 0.020 0.000 0.898 33 Q HN 0.390 nan 8.270 nan 0.000 0.426 34 A N 0.417 123.275 122.820 0.063 0.000 1.971 34 A HA -0.308 4.012 4.320 -0.000 0.000 0.222 34 A C 2.266 179.894 177.584 0.072 0.000 1.182 34 A CA 2.904 54.985 52.037 0.073 0.000 0.649 34 A CB -1.368 17.700 19.000 0.113 0.000 0.818 34 A HN 0.516 nan 8.150 nan 0.000 0.458 35 K N -0.749 119.694 120.400 0.072 0.000 1.977 35 K HA 0.013 4.333 4.320 -0.000 0.000 0.218 35 K C 2.553 179.178 176.600 0.042 0.000 1.051 35 K CA 2.550 58.870 56.287 0.055 0.000 0.953 35 K CB -1.698 30.831 32.500 0.048 0.000 0.727 35 K HN 1.209 nan 8.250 nan 0.000 0.445 36 A N 0.878 123.718 122.820 0.034 0.000 1.896 36 A HA -0.018 4.302 4.320 -0.000 0.000 0.220 36 A C 2.860 180.461 177.584 0.029 0.000 1.206 36 A CA 2.703 54.755 52.037 0.024 0.000 0.647 36 A CB -1.550 17.459 19.000 0.016 0.000 0.828 36 A HN 0.902 nan 8.150 nan 0.000 0.455 37 G N -0.486 108.338 108.800 0.041 0.000 2.491 37 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 37 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 37 G C 1.584 176.516 174.900 0.053 0.000 1.180 37 G CA 1.210 46.343 45.100 0.056 0.000 0.774 37 G HN 0.463 nan 8.290 nan 0.000 0.562 38 L N 0.559 121.812 121.223 0.051 0.000 2.072 38 L HA 0.029 4.369 4.340 -0.000 0.000 0.205 38 L C 3.455 180.350 176.870 0.041 0.000 1.079 38 L CA 0.827 55.697 54.840 0.050 0.000 0.752 38 L CB -0.536 41.554 42.059 0.053 0.000 0.906 38 L HN 0.308 nan 8.230 nan 0.000 0.436 39 A N 0.568 123.409 122.820 0.035 0.000 1.884 39 A HA -0.309 4.011 4.320 -0.000 0.000 0.219 39 A C 2.574 180.171 177.584 0.022 0.000 1.197 39 A CA 2.256 54.309 52.037 0.027 0.000 0.637 39 A CB -1.000 18.013 19.000 0.022 0.000 0.827 39 A HN 0.414 nan 8.150 nan 0.000 0.450 40 A N -0.385 122.444 122.820 0.016 0.000 1.940 40 A HA -0.029 4.291 4.320 -0.000 0.000 0.221 40 A C 2.526 180.119 177.584 0.015 0.000 1.190 40 A CA 2.876 54.915 52.037 0.002 0.000 0.647 40 A CB -1.146 17.853 19.000 -0.001 0.000 0.821 40 A HN 1.278 nan 8.150 nan 0.000 0.457 41 A N -0.343 122.497 122.820 0.034 0.000 1.873 41 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 41 A C 1.916 179.523 177.584 0.037 0.000 1.186 41 A CA 1.817 53.879 52.037 0.041 0.000 0.616 41 A CB -0.815 18.218 19.000 0.055 0.000 0.823 41 A HN 0.664 nan 8.150 nan 0.000 0.442 42 N N 0.124 118.845 118.700 0.037 0.000 2.069 42 N HA -0.125 4.615 4.740 -0.000 0.000 0.191 42 N C 1.925 177.454 175.510 0.032 0.000 1.031 42 N CA 1.701 54.772 53.050 0.035 0.000 0.852 42 N CB -0.289 38.217 38.487 0.031 0.000 1.018 42 N HN 0.490 nan 8.380 nan 0.000 0.423 43 A N 0.897 123.734 122.820 0.028 0.000 1.858 43 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 43 A C 2.161 179.768 177.584 0.039 0.000 1.190 43 A CA 1.131 53.187 52.037 0.031 0.000 0.617 43 A CB -0.930 18.085 19.000 0.025 0.000 0.827 43 A HN 0.219 nan 8.150 nan 0.000 0.443 44 L N -0.638 120.607 121.223 0.037 0.000 2.043 44 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 44 L C 2.830 179.727 176.870 0.046 0.000 1.075 44 L CA 1.927 56.797 54.840 0.050 0.000 0.752 44 L CB -1.100 40.986 42.059 0.044 0.000 0.891 44 L HN 0.383 nan 8.230 nan 0.000 0.432 45 T N -0.890 113.686 114.554 0.037 0.000 2.746 45 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 45 T C 2.114 176.836 174.700 0.036 0.000 1.039 45 T CA 1.757 63.877 62.100 0.034 0.000 1.142 45 T CB -0.259 68.630 68.868 0.034 0.000 0.866 45 T HN 0.555 nan 8.240 nan 0.000 0.444 46 S N 1.710 117.432 115.700 0.037 0.000 2.406 46 S HA 0.149 4.619 4.470 -0.000 0.000 0.228 46 S C 2.133 176.756 174.600 0.040 0.000 1.020 46 S CA 0.722 58.943 58.200 0.035 0.000 0.965 46 S CB -0.388 62.831 63.200 0.032 0.000 0.798 46 S HN 0.449 nan 8.310 nan 0.000 0.488 47 A N 0.993 123.841 122.820 0.047 0.000 2.276 47 A HA 0.690 5.010 4.320 -0.000 0.000 0.212 47 A C 2.141 179.762 177.584 0.062 0.000 1.230 47 A CA 0.812 52.882 52.037 0.055 0.000 0.844 47 A CB -1.151 17.888 19.000 0.065 0.000 0.860 47 A HN 0.809 nan 8.150 nan 0.000 0.486 48 A N 0.944 123.796 122.820 0.053 0.000 1.881 48 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 48 A C 1.800 179.415 177.584 0.053 0.000 1.215 48 A CA 2.245 54.314 52.037 0.052 0.000 0.648 48 A CB -0.562 18.462 19.000 0.040 0.000 0.832 48 A HN 0.494 nan 8.150 nan 0.000 0.455 49 D N -0.502 119.924 120.400 0.043 0.000 2.103 49 D HA 0.041 4.681 4.640 -0.000 0.000 0.199 49 D C 2.350 178.676 176.300 0.043 0.000 0.978 49 D CA 1.500 55.522 54.000 0.036 0.000 0.829 49 D CB -0.744 40.073 40.800 0.028 0.000 0.981 49 D HN 0.436 nan 8.370 nan 0.000 0.464 50 A N 1.247 124.099 122.820 0.053 0.000 1.884 50 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 50 A C 2.436 180.081 177.584 0.102 0.000 1.197 50 A CA 1.297 53.375 52.037 0.068 0.000 0.637 50 A CB -1.034 18.009 19.000 0.070 0.000 0.827 50 A HN 0.211 nan 8.150 nan 0.000 0.450 51 L N -0.779 120.517 121.223 0.121 0.000 2.012 51 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 51 L C 2.591 179.549 176.870 0.145 0.000 1.073 51 L CA 1.647 56.597 54.840 0.184 0.000 0.748 51 L CB -0.529 41.621 42.059 0.151 0.000 0.891 51 L HN 0.440 nan 8.230 nan 0.000 0.431 52 I N -1.176 119.437 120.570 0.072 0.000 2.090 52 I HA -0.304 3.866 4.170 -0.000 0.000 0.236 52 I C 2.702 178.786 176.117 -0.055 0.000 1.064 52 I CA 1.254 62.564 61.300 0.017 0.000 1.324 52 I CB -0.466 37.545 38.000 0.018 0.000 1.044 52 I HN 0.139 nan 8.210 nan 0.000 0.399 53 S N 0.841 116.519 115.700 -0.037 0.000 2.380 53 S HA -0.252 4.218 4.470 -0.000 0.000 0.229 53 S C 2.121 176.627 174.600 -0.156 0.000 1.050 53 S CA 1.831 59.993 58.200 -0.064 0.000 1.100 53 S CB -1.114 62.074 63.200 -0.021 0.000 0.984 53 S HN 0.686 nan 8.310 nan 0.000 0.434 54 G N 1.235 109.951 108.800 -0.140 0.000 2.529 54 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 54 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 54 G C 1.589 175.884 174.900 -1.008 0.000 1.177 54 G CA 1.430 46.316 45.100 -0.358 0.000 0.773 54 G HN 0.653 nan 8.290 nan 0.000 0.573 55 A N 1.137 123.490 122.820 -0.779 0.000 1.858 55 A HA 0.234 4.554 4.320 -0.000 0.000 0.216 55 A C 2.905 180.151 177.584 -0.563 0.000 1.190 55 A CA 2.637 54.247 52.037 -0.711 0.000 0.617 55 A CB -1.092 17.817 19.000 -0.151 0.000 0.827 55 A HN 1.070 nan 8.150 nan 0.000 0.443 56 A N -1.109 121.435 122.820 -0.461 0.000 1.896 56 A HA -0.336 3.984 4.320 -0.000 0.000 0.220 56 A C 2.148 179.187 177.584 -0.907 0.000 1.206 56 A CA 2.538 54.181 52.037 -0.656 0.000 0.647 56 A CB -0.749 18.012 19.000 -0.398 0.000 0.828 56 A HN 0.509 nan 8.150 nan 0.000 0.455 57 Q N -0.615 118.887 119.800 -0.497 0.000 2.096 57 Q HA -0.098 4.242 4.340 -0.000 0.000 0.204 57 Q C 2.188 177.993 176.000 -0.325 0.000 0.982 57 Q CA 2.167 57.809 55.803 -0.270 0.000 0.850 57 Q CB -0.734 27.904 28.738 -0.167 0.000 0.901 57 Q HN 0.638 nan 8.270 nan 0.000 0.422 58 A N -0.880 121.668 122.820 -0.454 0.000 1.908 58 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 58 A C 2.262 179.705 177.584 -0.235 0.000 1.181 58 A CA 1.750 53.597 52.037 -0.317 0.000 0.627 58 A CB -0.813 17.974 19.000 -0.355 0.000 0.818 58 A HN 0.255 nan 8.150 nan 0.000 0.445 59 V N -1.094 118.627 119.914 -0.321 0.000 2.270 59 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 59 V C 2.406 178.414 176.094 -0.143 0.000 1.043 59 V CA 1.968 64.150 62.300 -0.198 0.000 1.014 59 V CB -1.289 30.323 31.823 -0.352 0.000 0.645 59 V HN 0.642 nan 8.190 nan 0.000 0.447 60 Y N 1.254 121.446 120.300 -0.181 0.000 2.241 60 Y HA -0.203 4.347 4.550 -0.000 0.000 0.286 60 Y C 2.484 178.280 175.900 -0.173 0.000 1.166 60 Y CA 1.124 59.100 58.100 -0.206 0.000 1.203 60 Y CB -1.235 37.109 38.460 -0.192 0.000 0.977 60 Y HN 0.347 nan 8.280 nan 0.000 0.529 61 N N -1.000 117.680 118.700 -0.033 0.000 2.171 61 N HA -0.121 4.619 4.740 -0.000 0.000 0.184 61 N C 2.160 177.581 175.510 -0.148 0.000 1.021 61 N CA 1.338 54.344 53.050 -0.074 0.000 0.854 61 N CB -0.629 37.813 38.487 -0.076 0.000 0.994 61 N HN 0.225 nan 8.380 nan 0.000 0.426 62 S N -0.538 115.009 115.700 -0.254 0.000 2.387 62 S HA 0.058 4.528 4.470 -0.000 0.000 0.226 62 S C 0.022 174.209 174.600 -0.689 0.000 1.026 62 S CA 0.718 58.604 58.200 -0.523 0.000 0.972 62 S CB -0.058 62.695 63.200 -0.745 0.000 0.814 62 S HN 0.200 nan 8.310 nan 0.000 0.477 63 F N 1.756 121.625 119.950 -0.136 0.000 2.471 63 F HA 0.430 4.957 4.527 -0.000 0.000 0.318 63 F C -1.796 173.749 175.800 -0.425 0.000 1.308 63 F CA -2.263 55.560 58.000 -0.295 0.000 1.162 63 F CB 1.241 39.934 39.000 -0.512 0.000 1.383 63 F HN 0.071 nan 8.300 nan 0.000 0.552 64 P HA -0.262 nan 4.420 nan 0.000 0.218 64 P C 1.495 178.728 177.300 -0.111 0.000 1.146 64 P CA 1.674 64.725 63.100 -0.080 0.000 0.813 64 P CB -0.262 31.426 31.700 -0.020 0.000 0.778 65 Y N 0.544 120.832 120.300 -0.019 0.000 2.315 65 Y HA -0.150 4.400 4.550 -0.000 0.000 0.288 65 Y C 2.189 177.953 175.900 -0.226 0.000 1.154 65 Y CA 1.502 59.537 58.100 -0.109 0.000 1.229 65 Y CB -2.595 35.818 38.460 -0.079 0.000 0.980 65 Y HN -0.013 nan 8.280 nan 0.000 0.540 66 T N -2.482 111.731 114.554 -0.568 0.000 3.007 66 T HA -0.152 4.198 4.350 -0.000 0.000 0.270 66 T C 1.498 176.022 174.700 -0.294 0.000 1.107 66 T CA 1.312 63.134 62.100 -0.463 0.000 1.118 66 T CB -0.983 67.455 68.868 -0.717 0.000 0.889 66 T HN 0.647 nan 8.240 nan 0.000 0.506 67 T N -1.699 112.685 114.554 -0.284 0.000 3.086 67 T HA 0.147 4.497 4.350 -0.000 0.000 0.250 67 T C 1.966 176.547 174.700 -0.199 0.000 1.074 67 T CA 0.286 62.206 62.100 -0.299 0.000 0.988 67 T CB -0.603 68.057 68.868 -0.348 0.000 0.988 67 T HN 0.754 nan 8.240 nan 0.000 0.530 68 C N -0.745 118.459 119.300 -0.161 0.000 3.637 68 C HA 0.566 5.026 4.460 -0.000 0.000 0.439 68 C C 0.946 175.867 174.990 -0.115 0.000 1.443 68 C CA -0.911 58.038 59.018 -0.116 0.000 2.037 68 C CB -0.990 26.699 27.740 -0.085 0.000 2.957 68 C HN 0.411 nan 8.230 nan 0.000 0.669 69 M N 2.956 122.435 119.600 -0.202 0.000 2.251 69 M HA 0.136 4.616 4.480 -0.000 0.000 0.343 69 M C 0.183 176.452 176.300 -0.052 0.000 1.245 69 M CA 1.064 56.221 55.300 -0.238 0.000 1.061 69 M CB 0.552 32.746 32.600 -0.677 0.000 1.723 69 M HN 0.421 nan 8.290 nan 0.000 0.449 70 Q N 2.084 121.902 119.800 0.029 0.000 2.354 70 Q HA 0.570 4.910 4.340 -0.000 0.000 0.244 70 Q C 0.260 176.384 176.000 0.206 0.000 0.969 70 Q CA 0.526 56.383 55.803 0.091 0.000 0.885 70 Q CB 1.200 29.974 28.738 0.060 0.000 1.241 70 Q HN 0.959 nan 8.270 nan 0.000 0.461 71 G N 1.977 110.879 108.800 0.170 0.000 2.555 71 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.686 71 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.686 71 G C -2.333 172.668 174.900 0.169 0.000 1.275 71 G CA -0.504 44.695 45.100 0.165 0.000 0.871 71 G HN 0.431 nan 8.290 nan 0.000 0.603 72 P HA 0.025 nan 4.420 nan 0.000 0.224 72 P C 1.457 178.807 177.300 0.083 0.000 1.157 72 P CA 1.256 64.415 63.100 0.097 0.000 0.799 72 P CB -0.060 31.701 31.700 0.102 0.000 0.809 73 N N -1.293 117.418 118.700 0.018 0.000 2.521 73 N HA -0.107 4.633 4.740 -0.000 0.000 0.188 73 N C 0.122 175.593 175.510 -0.064 0.000 1.146 73 N CA 0.570 53.602 53.050 -0.029 0.000 0.893 73 N CB -0.716 37.695 38.487 -0.127 0.000 0.975 73 N HN 0.175 nan 8.380 nan 0.000 0.451 74 Y N -0.042 120.331 120.300 0.123 0.000 2.654 74 Y HA 0.649 5.199 4.550 -0.000 0.000 0.327 74 Y C 0.387 176.252 175.900 -0.059 0.000 1.122 74 Y CA -1.554 56.548 58.100 0.004 0.000 1.227 74 Y CB 1.158 39.635 38.460 0.029 0.000 1.370 74 Y HN 0.029 nan 8.280 nan 0.000 0.528 75 A N -0.066 122.777 122.820 0.038 0.000 3.201 75 A HA 0.628 4.948 4.320 -0.000 0.000 0.312 75 A C 0.792 178.282 177.584 -0.157 0.000 1.011 75 A CA 0.200 52.191 52.037 -0.075 0.000 0.987 75 A CB -0.816 18.113 19.000 -0.118 0.000 1.060 75 A HN 0.777 nan 8.150 nan 0.000 0.505 76 A N 0.303 123.075 122.820 -0.080 0.000 1.970 76 A HA 0.182 4.502 4.320 -0.000 0.000 0.216 76 A C 1.045 178.574 177.584 -0.091 0.000 1.170 76 A CA 1.302 53.277 52.037 -0.102 0.000 0.645 76 A CB -0.218 18.747 19.000 -0.058 0.000 0.816 76 A HN 0.657 nan 8.150 nan 0.000 0.447 77 D N -2.224 118.142 120.400 -0.058 0.000 2.529 77 D HA 0.319 4.959 4.640 -0.000 0.000 0.273 77 D C 0.784 177.048 176.300 -0.059 0.000 1.197 77 D CA -0.429 53.542 54.000 -0.048 0.000 1.070 77 D CB 0.254 41.044 40.800 -0.018 0.000 1.134 77 D HN -0.025 nan 8.370 nan 0.000 0.590 78 Q N -0.336 119.437 119.800 -0.044 0.000 2.083 78 Q HA -0.095 4.245 4.340 -0.000 0.000 0.198 78 Q C 2.082 178.066 176.000 -0.028 0.000 0.969 78 Q CA 1.606 57.385 55.803 -0.041 0.000 0.838 78 Q CB -0.217 28.502 28.738 -0.031 0.000 0.900 78 Q HN 0.535 nan 8.270 nan 0.000 0.436 79 R N -0.608 119.883 120.500 -0.016 0.000 2.134 79 R HA -0.193 4.147 4.340 -0.000 0.000 0.248 79 R C 1.957 178.255 176.300 -0.004 0.000 1.143 79 R CA 1.881 57.977 56.100 -0.006 0.000 0.957 79 R CB -0.861 29.441 30.300 0.004 0.000 0.867 79 R HN 0.457 nan 8.270 nan 0.000 0.441 80 G N 0.435 109.232 108.800 -0.005 0.000 2.394 80 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.214 80 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.214 80 G C 1.425 176.324 174.900 -0.002 0.000 1.176 80 G CA 0.684 45.785 45.100 0.002 0.000 0.786 80 G HN 0.248 nan 8.290 nan 0.000 0.533 81 K N 0.392 120.774 120.400 -0.029 0.000 2.113 81 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 81 K C 2.109 178.724 176.600 0.025 0.000 1.047 81 K CA 1.532 57.816 56.287 -0.004 0.000 0.928 81 K CB -0.096 32.362 32.500 -0.069 0.000 0.716 81 K HN 0.170 nan 8.250 nan 0.000 0.446 82 D N 0.063 120.461 120.400 -0.002 0.000 2.084 82 D HA -0.111 4.529 4.640 -0.000 0.000 0.196 82 D C 1.659 177.944 176.300 -0.024 0.000 0.985 82 D CA 1.002 54.995 54.000 -0.011 0.000 0.826 82 D CB 0.007 40.797 40.800 -0.015 0.000 0.978 82 D HN 0.080 nan 8.370 nan 0.000 0.456 83 K N 0.344 120.732 120.400 -0.020 0.000 2.089 83 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 83 K C 2.344 178.931 176.600 -0.022 0.000 1.048 83 K CA 0.790 57.060 56.287 -0.029 0.000 0.926 83 K CB -0.882 31.615 32.500 -0.006 0.000 0.714 83 K HN 0.240 nan 8.250 nan 0.000 0.448 84 C N 0.865 120.171 119.300 0.011 0.000 2.432 84 C HA -0.054 4.406 4.460 -0.000 0.000 0.277 84 C C 2.947 177.926 174.990 -0.020 0.000 1.249 84 C CA 1.046 60.071 59.018 0.011 0.000 1.725 84 C CB -0.968 26.789 27.740 0.028 0.000 2.028 84 C HN 0.550 nan 8.230 nan 0.000 0.477 85 A N 0.496 123.302 122.820 -0.024 0.000 1.873 85 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 85 A C 2.374 179.907 177.584 -0.086 0.000 1.193 85 A CA 2.003 54.014 52.037 -0.044 0.000 0.629 85 A CB -0.930 18.054 19.000 -0.026 0.000 0.826 85 A HN 0.726 nan 8.150 nan 0.000 0.447 86 R N -0.448 119.963 120.500 -0.148 0.000 2.113 86 R HA -0.243 4.097 4.340 -0.000 0.000 0.244 86 R C 1.569 177.525 176.300 -0.574 0.000 1.142 86 R CA 2.313 58.203 56.100 -0.350 0.000 0.953 86 R CB -0.494 29.590 30.300 -0.359 0.000 0.860 86 R HN 0.553 nan 8.270 nan 0.000 0.438 87 D N 0.216 120.451 120.400 -0.275 0.000 2.084 87 D HA -0.123 4.517 4.640 -0.000 0.000 0.196 87 D C 1.996 178.435 176.300 0.232 0.000 0.985 87 D CA 1.343 55.331 54.000 -0.019 0.000 0.826 87 D CB -0.329 40.689 40.800 0.364 0.000 0.978 87 D HN 0.295 nan 8.370 nan 0.000 0.456 88 I N 1.132 121.830 120.570 0.213 0.000 2.194 88 I HA -0.216 3.954 4.170 -0.000 0.000 0.246 88 I C 2.525 178.765 176.117 0.206 0.000 1.093 88 I CA 1.457 62.894 61.300 0.228 0.000 1.355 88 I CB -1.108 36.930 38.000 0.065 0.000 1.046 88 I HN 0.025 nan 8.210 nan 0.000 0.413 89 G N 0.903 109.755 108.800 0.086 0.000 2.553 89 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 89 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 89 G C 1.468 176.488 174.900 0.200 0.000 1.195 89 G CA 0.941 46.093 45.100 0.085 0.000 0.779 89 G HN 0.189 nan 8.290 nan 0.000 0.577 90 Y N 0.328 120.661 120.300 0.056 0.000 2.030 90 Y HA -0.221 4.329 4.550 -0.000 0.000 0.272 90 Y C 2.733 178.610 175.900 -0.039 0.000 1.185 90 Y CA 0.970 59.057 58.100 -0.021 0.000 1.120 90 Y CB -1.571 36.859 38.460 -0.051 0.000 0.955 90 Y HN 0.308 nan 8.280 nan 0.000 0.495 91 Y N -0.813 119.601 120.300 0.190 0.000 2.069 91 Y HA -0.294 4.256 4.550 -0.000 0.000 0.278 91 Y C 2.592 178.539 175.900 0.078 0.000 1.175 91 Y CA 1.708 59.882 58.100 0.123 0.000 1.134 91 Y CB -1.075 37.469 38.460 0.141 0.000 0.965 91 Y HN 0.111 nan 8.280 nan 0.000 0.498 92 L N 0.316 121.680 121.223 0.236 0.000 1.989 92 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 92 L C 2.546 179.415 176.870 -0.001 0.000 1.071 92 L CA 1.882 56.799 54.840 0.128 0.000 0.749 92 L CB -0.703 41.423 42.059 0.112 0.000 0.890 92 L HN 0.108 nan 8.230 nan 0.000 0.431 93 R N -1.314 119.141 120.500 -0.075 0.000 2.112 93 R HA -0.235 4.105 4.340 -0.000 0.000 0.242 93 R C 2.217 178.174 176.300 -0.570 0.000 1.137 93 R CA 2.295 58.187 56.100 -0.347 0.000 0.944 93 R CB -0.223 29.866 30.300 -0.351 0.000 0.857 93 R HN 0.302 nan 8.270 nan 0.000 0.435 94 M N -0.121 119.298 119.600 -0.300 0.000 2.106 94 M HA -0.165 4.315 4.480 -0.000 0.000 0.259 94 M C 2.309 178.564 176.300 -0.076 0.000 1.068 94 M CA 1.436 56.662 55.300 -0.123 0.000 1.100 94 M CB -0.898 31.687 32.600 -0.025 0.000 1.351 94 M HN 0.108 nan 8.290 nan 0.000 0.404 95 V N 0.482 120.379 119.914 -0.028 0.000 2.407 95 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 95 V C 2.681 178.755 176.094 -0.034 0.000 1.055 95 V CA 2.194 64.501 62.300 0.010 0.000 1.049 95 V CB -1.617 30.282 31.823 0.128 0.000 0.662 95 V HN 0.653 nan 8.190 nan 0.000 0.455 96 T N -2.013 112.508 114.554 -0.055 0.000 2.746 96 T HA -0.268 4.082 4.350 -0.000 0.000 0.267 96 T C 1.903 176.640 174.700 0.062 0.000 1.039 96 T CA 1.703 63.795 62.100 -0.013 0.000 1.142 96 T CB -0.594 68.249 68.868 -0.040 0.000 0.866 96 T HN 0.359 nan 8.240 nan 0.000 0.444 97 Y N 1.355 121.627 120.300 -0.047 0.000 2.114 97 Y HA -0.093 4.457 4.550 -0.000 0.000 0.282 97 Y C 3.291 179.096 175.900 -0.159 0.000 1.165 97 Y CA -0.271 57.790 58.100 -0.064 0.000 1.148 97 Y CB -1.535 36.912 38.460 -0.022 0.000 0.972 97 Y HN 0.366 nan 8.280 nan 0.000 0.504 98 C N -0.242 118.976 119.300 -0.137 0.000 2.413 98 C HA -0.203 4.257 4.460 -0.000 0.000 0.276 98 C C 2.932 177.679 174.990 -0.404 0.000 1.236 98 C CA 0.897 59.586 59.018 -0.549 0.000 1.735 98 C CB -1.521 25.406 27.740 -1.354 0.000 2.031 98 C HN 0.478 nan 8.230 nan 0.000 0.474 99 L N 0.352 121.472 121.223 -0.171 0.000 2.046 99 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 99 L C 2.478 179.379 176.870 0.052 0.000 1.077 99 L CA 1.473 56.365 54.840 0.087 0.000 0.747 99 L CB -0.537 41.593 42.059 0.118 0.000 0.896 99 L HN 0.368 nan 8.230 nan 0.000 0.432 100 I N -0.165 120.424 120.570 0.032 0.000 2.226 100 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 100 I C 2.562 178.677 176.117 -0.002 0.000 1.100 100 I CA 1.423 62.743 61.300 0.034 0.000 1.374 100 I CB -0.583 37.453 38.000 0.060 0.000 1.057 100 I HN 0.221 nan 8.210 nan 0.000 0.413 101 A N 0.130 122.928 122.820 -0.038 0.000 2.178 101 A HA 0.276 4.596 4.320 -0.000 0.000 0.211 101 A C 1.858 179.402 177.584 -0.067 0.000 1.157 101 A CA 0.869 52.866 52.037 -0.067 0.000 0.780 101 A CB -0.420 18.520 19.000 -0.100 0.000 0.828 101 A HN 0.580 nan 8.150 nan 0.000 0.476 102 G N -2.346 106.436 108.800 -0.029 0.000 2.147 102 G HA2 0.197 4.157 3.960 -0.000 0.000 0.244 102 G HA3 0.197 4.157 3.960 -0.000 0.000 0.244 102 G C 0.610 175.539 174.900 0.048 0.000 1.005 102 G CA 0.442 45.555 45.100 0.022 0.000 0.713 102 G HN 1.826 nan 8.290 nan 0.000 0.515 103 G N -2.468 106.331 108.800 -0.001 0.000 2.550 103 G HA2 0.695 4.655 3.960 -0.000 0.000 0.293 103 G HA3 0.695 4.655 3.960 -0.000 0.000 0.293 103 G C 0.618 175.426 174.900 -0.154 0.000 1.402 103 G CA 0.814 45.916 45.100 0.003 0.000 0.784 103 G HN 1.225 nan 8.290 nan 0.000 0.482 104 T N -1.869 112.599 114.554 -0.144 0.000 3.160 104 T HA 0.197 4.547 4.350 -0.000 0.000 0.257 104 T C 2.318 176.917 174.700 -0.169 0.000 1.147 104 T CA 1.522 63.471 62.100 -0.251 0.000 1.064 104 T CB -0.077 68.480 68.868 -0.520 0.000 0.949 104 T HN 1.189 nan 8.240 nan 0.000 0.526 105 G N 3.150 111.851 108.800 -0.165 0.000 2.681 105 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 105 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 105 G C -0.559 174.202 174.900 -0.231 0.000 1.210 105 G CA 1.212 46.210 45.100 -0.170 0.000 0.783 105 G HN 0.509 nan 8.290 nan 0.000 0.609 106 P HA 0.035 nan 4.420 nan 0.000 0.222 106 P C 1.950 179.119 177.300 -0.219 0.000 1.153 106 P CA 0.888 63.778 63.100 -0.351 0.000 0.798 106 P CB -0.057 31.574 31.700 -0.116 0.000 0.796 107 M N -0.575 118.977 119.600 -0.080 0.000 2.200 107 M HA -0.118 4.362 4.480 -0.000 0.000 0.265 107 M C 1.252 177.548 176.300 -0.005 0.000 1.066 107 M CA 1.745 57.047 55.300 0.004 0.000 1.127 107 M CB -0.362 32.283 32.600 0.075 0.000 1.379 107 M HN -0.187 nan 8.290 nan 0.000 0.420 108 D N 0.315 120.711 120.400 -0.006 0.000 2.104 108 D HA -0.228 4.412 4.640 -0.000 0.000 0.194 108 D C 1.741 177.995 176.300 -0.077 0.000 0.994 108 D CA 1.565 55.570 54.000 0.008 0.000 0.830 108 D CB -0.280 40.530 40.800 0.016 0.000 0.959 108 D HN 0.540 nan 8.370 nan 0.000 0.452 109 E N -1.050 119.022 120.200 -0.214 0.000 2.158 109 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 109 E C 1.616 178.142 176.600 -0.123 0.000 0.982 109 E CA 0.531 56.786 56.400 -0.243 0.000 0.823 109 E CB 0.161 29.608 29.700 -0.423 0.000 0.766 109 E HN 0.262 nan 8.360 nan 0.000 0.468 110 Y N -0.562 119.709 120.300 -0.049 0.000 2.436 110 Y HA 0.123 4.673 4.550 -0.000 0.000 0.288 110 Y C 1.835 177.670 175.900 -0.108 0.000 1.112 110 Y CA 0.398 58.453 58.100 -0.075 0.000 1.220 110 Y CB 0.025 38.446 38.460 -0.066 0.000 1.073 110 Y HN 0.084 nan 8.280 nan 0.000 0.552 111 L N -2.115 119.120 121.223 0.020 0.000 2.678 111 L HA 0.207 4.547 4.340 -0.000 0.000 0.211 111 L C 1.632 178.450 176.870 -0.087 0.000 1.043 111 L CA 0.452 55.237 54.840 -0.092 0.000 0.881 111 L CB -0.223 41.700 42.059 -0.226 0.000 1.361 111 L HN -0.087 nan 8.230 nan 0.000 0.484 112 I N 1.681 122.221 120.570 -0.051 0.000 2.202 112 I HA -0.096 4.074 4.170 -0.000 0.000 0.242 112 I C 1.411 177.512 176.117 -0.027 0.000 1.091 112 I CA 0.899 62.178 61.300 -0.036 0.000 1.368 112 I CB -0.312 37.680 38.000 -0.013 0.000 1.058 112 I HN 0.263 nan 8.210 nan 0.000 0.410 113 A N 0.940 123.750 122.820 -0.017 0.000 2.496 113 A HA 0.399 4.719 4.320 -0.000 0.000 0.278 113 A C 1.272 178.851 177.584 -0.009 0.000 1.137 113 A CA 0.698 52.728 52.037 -0.012 0.000 0.805 113 A CB -1.090 17.903 19.000 -0.011 0.000 1.077 113 A HN 0.768 nan 8.150 nan 0.000 0.513 114 G N 2.132 110.927 108.800 -0.008 0.000 2.195 114 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.224 114 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.224 114 G C 0.886 175.786 174.900 -0.001 0.000 0.990 114 G CA 0.412 45.512 45.100 -0.000 0.000 0.639 114 G HN 0.965 nan 8.290 nan 0.000 0.514 115 I N 1.995 122.555 120.570 -0.016 0.000 2.248 115 I HA -0.083 4.087 4.170 -0.000 0.000 0.248 115 I C 2.213 178.324 176.117 -0.010 0.000 1.107 115 I CA 2.545 63.831 61.300 -0.024 0.000 1.373 115 I CB -0.216 37.758 38.000 -0.043 0.000 1.055 115 I HN 0.279 nan 8.210 nan 0.000 0.418 116 D N 0.327 120.720 120.400 -0.011 0.000 2.106 116 D HA -0.236 4.404 4.640 -0.000 0.000 0.191 116 D C 2.158 178.459 176.300 0.002 0.000 0.997 116 D CA 1.674 55.668 54.000 -0.010 0.000 0.834 116 D CB -0.229 40.563 40.800 -0.013 0.000 0.956 116 D HN 0.474 nan 8.370 nan 0.000 0.448 117 E N -0.048 120.159 120.200 0.012 0.000 2.047 117 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 117 E C 2.330 178.969 176.600 0.065 0.000 0.987 117 E CA 0.481 56.895 56.400 0.024 0.000 0.799 117 E CB -0.018 29.696 29.700 0.023 0.000 0.752 117 E HN 0.026 nan 8.360 nan 0.000 0.449 118 V N 1.978 121.948 119.914 0.093 0.000 2.287 118 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 118 V C 1.810 178.030 176.094 0.210 0.000 1.053 118 V CA 1.937 64.351 62.300 0.190 0.000 1.027 118 V CB -0.560 31.330 31.823 0.113 0.000 0.646 118 V HN 0.307 nan 8.190 nan 0.000 0.447 119 N N -0.167 118.589 118.700 0.093 0.000 2.106 119 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 119 N C 1.982 177.513 175.510 0.035 0.000 1.029 119 N CA 1.261 54.350 53.050 0.064 0.000 0.848 119 N CB -0.460 38.027 38.487 -0.000 0.000 1.007 119 N HN 0.387 nan 8.380 nan 0.000 0.423 120 R N 0.520 121.025 120.500 0.008 0.000 2.094 120 R HA -0.092 4.248 4.340 -0.000 0.000 0.239 120 R C 1.908 178.187 176.300 -0.037 0.000 1.137 120 R CA 1.805 57.892 56.100 -0.022 0.000 0.943 120 R CB -0.539 29.745 30.300 -0.026 0.000 0.850 120 R HN 0.218 nan 8.270 nan 0.000 0.433 121 T N 0.275 114.804 114.554 -0.041 0.000 2.652 121 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 121 T C 1.311 175.834 174.700 -0.296 0.000 1.039 121 T CA 1.664 63.652 62.100 -0.187 0.000 1.153 121 T CB -0.256 68.469 68.868 -0.238 0.000 0.863 121 T HN 0.192 nan 8.240 nan 0.000 0.428 122 F N 0.873 120.816 119.950 -0.011 0.000 2.765 122 F HA 0.276 4.803 4.527 -0.000 0.000 0.302 122 F C 0.921 176.705 175.800 -0.027 0.000 1.111 122 F CA -0.159 57.839 58.000 -0.004 0.000 1.359 122 F CB -0.357 38.657 39.000 0.023 0.000 1.097 122 F HN 0.123 nan 8.300 nan 0.000 0.577 123 E N 1.157 121.388 120.200 0.052 0.000 2.246 123 E HA -0.208 4.141 4.350 -0.000 0.000 0.211 123 E C -0.851 175.704 176.600 -0.075 0.000 1.278 123 E CA -0.047 56.332 56.400 -0.035 0.000 0.694 123 E CB -1.436 28.232 29.700 -0.054 0.000 1.166 123 E HN 0.349 nan 8.360 nan 0.000 0.370 124 L N 0.000 121.181 121.223 -0.070 0.000 2.334 124 L HA 0.491 4.831 4.340 -0.000 0.000 0.275 124 L C 0.600 177.126 176.870 -0.573 0.000 1.036 124 L CA -0.737 53.969 54.840 -0.223 0.000 0.807 124 L CB 1.831 43.992 42.059 0.169 0.000 1.231 124 L HN 0.006 nan 8.230 nan 0.000 0.438 125 S N 1.490 116.314 115.700 -1.459 0.000 2.457 125 S HA 0.369 4.839 4.470 -0.000 0.000 0.289 125 S C -1.775 172.481 174.600 -0.573 0.000 1.163 125 S CA -1.479 56.008 58.200 -1.187 0.000 1.078 125 S CB 1.369 63.506 63.200 -1.771 0.000 0.987 125 S HN 0.354 nan 8.310 nan 0.000 0.482 126 P HA -0.077 nan 4.420 nan 0.000 0.216 126 P C 1.417 178.699 177.300 -0.031 0.000 1.150 126 P CA 1.074 64.154 63.100 -0.034 0.000 0.837 126 P CB 0.069 31.736 31.700 -0.055 0.000 0.786 127 S N -1.556 114.049 115.700 -0.158 0.000 2.387 127 S HA -0.189 4.281 4.470 -0.000 0.000 0.230 127 S C 1.576 176.189 174.600 0.023 0.000 1.035 127 S CA 1.153 59.326 58.200 -0.045 0.000 1.014 127 S CB -1.067 62.106 63.200 -0.043 0.000 0.836 127 S HN 0.218 nan 8.310 nan 0.000 0.466 128 W N 0.859 121.941 121.300 -0.363 0.000 2.335 128 W HA -0.067 4.593 4.660 -0.000 0.000 0.311 128 W C 2.071 178.435 176.519 -0.257 0.000 1.213 128 W CA 0.305 57.400 57.345 -0.417 0.000 1.274 128 W CB -1.707 27.403 29.460 -0.584 0.000 1.148 128 W HN 0.398 nan 8.180 nan 0.000 0.498 129 Y N -0.199 120.148 120.300 0.078 0.000 2.242 129 Y HA -0.121 4.429 4.550 -0.000 0.000 0.291 129 Y C 2.523 178.356 175.900 -0.111 0.000 1.137 129 Y CA 1.194 59.235 58.100 -0.099 0.000 1.181 129 Y CB -1.146 37.181 38.460 -0.222 0.000 0.989 129 Y HN -0.173 nan 8.280 nan 0.000 0.527 130 I N -0.112 120.529 120.570 0.118 0.000 2.163 130 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 130 I C 2.466 178.648 176.117 0.107 0.000 1.085 130 I CA 1.721 63.075 61.300 0.091 0.000 1.347 130 I CB -0.225 37.838 38.000 0.105 0.000 1.044 130 I HN 0.173 nan 8.210 nan 0.000 0.408 131 E N 1.198 121.500 120.200 0.170 0.000 2.058 131 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 131 E C 2.125 178.780 176.600 0.092 0.000 0.997 131 E CA 1.777 58.272 56.400 0.157 0.000 0.801 131 E CB -0.246 29.610 29.700 0.260 0.000 0.746 131 E HN 0.430 nan 8.360 nan 0.000 0.450 132 A N 0.507 123.347 122.820 0.033 0.000 1.892 132 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 132 A C 2.348 179.980 177.584 0.080 0.000 1.188 132 A CA 1.869 53.906 52.037 -0.001 0.000 0.631 132 A CB -0.958 18.002 19.000 -0.068 0.000 0.822 132 A HN 0.351 nan 8.150 nan 0.000 0.447 133 L N -0.976 120.273 121.223 0.043 0.000 2.017 133 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 133 L C 2.630 179.559 176.870 0.098 0.000 1.073 133 L CA 1.892 56.774 54.840 0.070 0.000 0.745 133 L CB -0.505 41.576 42.059 0.037 0.000 0.894 133 L HN 0.348 nan 8.230 nan 0.000 0.432 134 K N -0.854 119.601 120.400 0.090 0.000 2.103 134 K HA -0.257 4.063 4.320 -0.000 0.000 0.207 134 K C 2.128 178.762 176.600 0.057 0.000 1.048 134 K CA 1.841 58.171 56.287 0.071 0.000 0.930 134 K CB -0.313 32.228 32.500 0.068 0.000 0.716 134 K HN 0.217 nan 8.250 nan 0.000 0.444 135 Y N 1.455 121.742 120.300 -0.020 0.000 2.133 135 Y HA -0.195 4.355 4.550 -0.000 0.000 0.287 135 Y C 1.912 177.787 175.900 -0.043 0.000 1.134 135 Y CA 1.439 59.516 58.100 -0.040 0.000 1.133 135 Y CB -0.236 38.196 38.460 -0.047 0.000 0.987 135 Y HN -0.083 nan 8.280 nan 0.000 0.502 136 I N 0.465 121.111 120.570 0.127 0.000 2.248 136 I HA -0.387 3.783 4.170 -0.000 0.000 0.248 136 I C 2.435 178.502 176.117 -0.085 0.000 1.107 136 I CA 1.708 63.047 61.300 0.065 0.000 1.373 136 I CB -0.418 37.691 38.000 0.181 0.000 1.055 136 I HN 0.244 nan 8.210 nan 0.000 0.418 137 K N 0.660 121.017 120.400 -0.071 0.000 2.032 137 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 137 K C 1.807 178.109 176.600 -0.496 0.000 1.048 137 K CA 1.615 57.816 56.287 -0.142 0.000 0.927 137 K CB -0.194 32.293 32.500 -0.022 0.000 0.712 137 K HN 0.326 nan 8.250 nan 0.000 0.441 138 A N 0.411 122.997 122.820 -0.390 0.000 2.327 138 A HA 0.073 4.393 4.320 -0.000 0.000 0.228 138 A C 0.716 178.016 177.584 -0.474 0.000 1.275 138 A CA 0.335 52.142 52.037 -0.384 0.000 0.875 138 A CB -0.015 18.828 19.000 -0.263 0.000 0.925 138 A HN 0.279 nan 8.150 nan 0.000 0.493 139 N N -1.408 116.942 118.700 -0.583 0.000 2.011 139 N HA -0.023 4.717 4.740 -0.000 0.000 0.228 139 N C 0.848 176.210 175.510 -0.246 0.000 1.378 139 N CA 0.670 53.450 53.050 -0.450 0.000 0.852 139 N CB 0.086 38.169 38.487 -0.674 0.000 1.111 139 N HN 0.758 nan 8.380 nan 0.000 0.497 140 H N 0.398 119.416 119.070 -0.087 0.000 2.521 140 H HA 0.188 4.744 4.556 -0.000 0.000 0.286 140 H C 1.281 176.595 175.328 -0.023 0.000 1.034 140 H CA 0.935 56.966 56.048 -0.028 0.000 1.278 140 H CB -0.775 28.987 29.762 0.000 0.000 1.386 140 H HN 0.075 nan 8.280 nan 0.000 0.567 141 G N 1.033 109.887 108.800 0.090 0.000 2.412 141 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.297 141 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.297 141 G C -0.230 174.793 174.900 0.206 0.000 0.965 141 G CA 0.619 45.789 45.100 0.117 0.000 1.134 141 G HN 0.483 nan 8.290 nan 0.000 0.511 142 L N -0.236 121.202 121.223 0.359 0.000 2.379 142 L HA 0.724 5.064 4.340 -0.000 0.000 0.269 142 L C 0.862 177.780 176.870 0.080 0.000 1.084 142 L CA -0.510 54.394 54.840 0.107 0.000 0.802 142 L CB 1.600 43.593 42.059 -0.109 0.000 1.175 142 L HN 0.381 nan 8.230 nan 0.000 0.448 143 A N 1.298 124.140 122.820 0.035 0.000 2.312 143 A HA 0.764 5.084 4.320 -0.000 0.000 0.328 143 A C 0.505 178.097 177.584 0.013 0.000 1.158 143 A CA 0.255 52.309 52.037 0.028 0.000 0.821 143 A CB 0.983 19.996 19.000 0.021 0.000 1.170 143 A HN 0.961 nan 8.150 nan 0.000 0.490 144 G N 1.530 110.338 108.800 0.013 0.000 2.596 144 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.295 144 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.295 144 G C 0.570 175.467 174.900 -0.005 0.000 1.240 144 G CA 0.911 46.014 45.100 0.004 0.000 0.985 144 G HN 0.715 nan 8.290 nan 0.000 0.555 145 D N 0.591 120.987 120.400 -0.007 0.000 2.123 145 D HA 0.038 4.678 4.640 -0.000 0.000 0.196 145 D C 2.851 179.136 176.300 -0.025 0.000 0.992 145 D CA 2.641 56.632 54.000 -0.014 0.000 0.833 145 D CB -0.880 39.916 40.800 -0.007 0.000 0.954 145 D HN 0.874 nan 8.370 nan 0.000 0.455 146 A N 0.989 123.795 122.820 -0.022 0.000 1.892 146 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 146 A C 2.328 179.861 177.584 -0.085 0.000 1.188 146 A CA 2.876 54.890 52.037 -0.039 0.000 0.631 146 A CB -0.989 17.992 19.000 -0.032 0.000 0.822 146 A HN 0.267 nan 8.150 nan 0.000 0.447 147 A N -0.334 122.439 122.820 -0.078 0.000 1.858 147 A HA 0.130 4.450 4.320 -0.000 0.000 0.216 147 A C 2.582 180.133 177.584 -0.055 0.000 1.190 147 A CA 2.501 54.486 52.037 -0.087 0.000 0.617 147 A CB -1.261 17.757 19.000 0.029 0.000 0.827 147 A HN 1.232 nan 8.150 nan 0.000 0.443 148 A N -0.660 122.138 122.820 -0.036 0.000 1.917 148 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 148 A C 2.081 179.610 177.584 -0.092 0.000 1.182 148 A CA 1.985 53.996 52.037 -0.043 0.000 0.633 148 A CB -0.590 18.388 19.000 -0.036 0.000 0.819 148 A HN 0.678 nan 8.150 nan 0.000 0.448 149 E N -0.468 119.667 120.200 -0.109 0.000 2.028 149 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 149 E C 2.318 178.777 176.600 -0.234 0.000 0.988 149 E CA 0.870 57.154 56.400 -0.193 0.000 0.799 149 E CB -0.249 29.387 29.700 -0.106 0.000 0.755 149 E HN 0.528 nan 8.360 nan 0.000 0.447 150 A N 1.674 124.443 122.820 -0.085 0.000 1.873 150 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 150 A C 1.920 179.519 177.584 0.025 0.000 1.193 150 A CA 2.019 54.059 52.037 0.006 0.000 0.629 150 A CB -0.888 18.031 19.000 -0.135 0.000 0.826 150 A HN 0.271 nan 8.150 nan 0.000 0.447 151 N N 0.242 118.944 118.700 0.003 0.000 2.205 151 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 151 N C 2.042 177.561 175.510 0.016 0.000 1.015 151 N CA 1.702 54.795 53.050 0.070 0.000 0.862 151 N CB -0.500 38.036 38.487 0.081 0.000 0.986 151 N HN 0.689 nan 8.380 nan 0.000 0.429 152 S N -0.202 115.426 115.700 -0.121 0.000 2.368 152 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 152 S C 1.851 176.384 174.600 -0.112 0.000 1.030 152 S CA 0.811 58.895 58.200 -0.193 0.000 0.999 152 S CB -0.521 62.444 63.200 -0.393 0.000 0.844 152 S HN 0.312 nan 8.310 nan 0.000 0.459 153 Y N 1.201 121.552 120.300 0.086 0.000 2.220 153 Y HA 0.208 4.758 4.550 -0.000 0.000 0.291 153 Y C 2.386 178.415 175.900 0.216 0.000 1.129 153 Y CA 0.038 58.222 58.100 0.140 0.000 1.161 153 Y CB -0.935 37.577 38.460 0.087 0.000 0.997 153 Y HN 0.194 nan 8.280 nan 0.000 0.522 154 L N 0.425 121.833 121.223 0.307 0.000 1.990 154 L HA -0.256 4.084 4.340 -0.000 0.000 0.213 154 L C 1.959 178.955 176.870 0.210 0.000 1.072 154 L CA 1.799 56.788 54.840 0.248 0.000 0.755 154 L CB -1.251 40.929 42.059 0.203 0.000 0.889 154 L HN 0.211 nan 8.230 nan 0.000 0.432 155 D N -2.096 118.407 120.400 0.173 0.000 2.178 155 D HA -0.240 4.400 4.640 -0.000 0.000 0.201 155 D C 2.096 178.501 176.300 0.174 0.000 0.980 155 D CA 0.896 54.980 54.000 0.139 0.000 0.842 155 D CB -0.056 40.804 40.800 0.100 0.000 0.948 155 D HN 0.347 nan 8.370 nan 0.000 0.472 156 Y N 1.832 122.190 120.300 0.097 0.000 2.097 156 Y HA -0.251 4.299 4.550 -0.000 0.000 0.282 156 Y C 2.323 178.297 175.900 0.124 0.000 1.152 156 Y CA 1.868 60.034 58.100 0.110 0.000 1.136 156 Y CB -0.620 37.933 38.460 0.156 0.000 0.975 156 Y HN -0.044 nan 8.280 nan 0.000 0.498 157 A N 0.304 123.235 122.820 0.184 0.000 1.917 157 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 157 A C 2.340 179.951 177.584 0.044 0.000 1.182 157 A CA 2.300 54.415 52.037 0.130 0.000 0.633 157 A CB -1.282 17.915 19.000 0.328 0.000 0.819 157 A HN 0.601 nan 8.150 nan 0.000 0.448 158 I N -0.199 120.408 120.570 0.062 0.000 2.202 158 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 158 I C 2.345 178.462 176.117 -0.000 0.000 1.091 158 I CA 1.255 62.579 61.300 0.039 0.000 1.368 158 I CB -0.407 37.628 38.000 0.058 0.000 1.058 158 I HN 0.392 nan 8.210 nan 0.000 0.410 159 N N 0.897 119.581 118.700 -0.027 0.000 2.166 159 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 159 N C 1.873 177.314 175.510 -0.114 0.000 1.019 159 N CA 1.465 54.480 53.050 -0.057 0.000 0.856 159 N CB -0.109 38.353 38.487 -0.042 0.000 0.993 159 N HN 0.325 nan 8.380 nan 0.000 0.426 160 A N 0.758 123.452 122.820 -0.211 0.000 2.178 160 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 160 A C 1.795 179.330 177.584 -0.081 0.000 1.157 160 A CA 0.844 52.767 52.037 -0.191 0.000 0.689 160 A CB -0.290 18.546 19.000 -0.273 0.000 0.787 160 A HN 0.226 nan 8.150 nan 0.000 0.465 161 L N -0.105 121.093 121.223 -0.043 0.000 2.769 161 L HA 0.193 4.533 4.340 -0.000 0.000 0.240 161 L C 0.086 176.949 176.870 -0.012 0.000 1.163 161 L CA -0.100 54.732 54.840 -0.014 0.000 0.962 161 L CB 0.029 42.096 42.059 0.014 0.000 1.258 161 L HN 0.345 nan 8.230 nan 0.000 0.513 162 S N 0.000 115.689 115.700 -0.018 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 162 S CB 0.000 63.203 63.200 0.005 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517