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_K 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 -0.104 0.000 1.140 1 M CA 0.000 55.230 55.300 -0.116 0.000 0.988 1 M CB 0.000 32.522 32.600 -0.129 0.000 1.302 2 K N 2.833 123.179 120.400 -0.090 0.000 2.166 2 K HA 0.090 4.410 4.320 -0.000 0.000 0.258 2 K C -0.200 176.349 176.600 -0.086 0.000 1.207 2 K CA 0.996 57.237 56.287 -0.076 0.000 1.227 2 K CB 0.017 32.480 32.500 -0.061 0.000 0.872 2 K HN 0.558 nan 8.250 nan 0.000 0.426 3 T N 1.574 116.079 114.554 -0.081 0.000 2.907 3 T HA 0.379 4.729 4.350 -0.000 0.000 0.292 3 T C -2.022 172.629 174.700 -0.081 0.000 1.043 3 T CA -2.198 59.853 62.100 -0.082 0.000 1.003 3 T CB 1.784 70.598 68.868 -0.090 0.000 1.084 3 T HN 0.153 nan 8.240 nan 0.000 0.483 4 P HA -0.110 nan 4.420 nan 0.000 0.216 4 P C 1.733 178.968 177.300 -0.110 0.000 1.157 4 P CA 1.151 64.193 63.100 -0.097 0.000 0.880 4 P CB -0.032 31.595 31.700 -0.121 0.000 0.791 5 L N -1.244 119.899 121.223 -0.134 0.000 2.027 5 L HA -0.140 4.200 4.340 -0.000 0.000 0.206 5 L C 2.638 179.462 176.870 -0.077 0.000 1.074 5 L CA 2.466 57.236 54.840 -0.117 0.000 0.745 5 L CB -1.864 40.121 42.059 -0.123 0.000 0.898 5 L HN 0.171 nan 8.230 nan 0.000 0.433 6 T N -4.045 110.466 114.554 -0.072 0.000 2.857 6 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 6 T C 1.490 176.157 174.700 -0.055 0.000 1.048 6 T CA 1.167 63.231 62.100 -0.060 0.000 1.139 6 T CB -0.272 68.560 68.868 -0.061 0.000 0.874 6 T HN 0.123 nan 8.240 nan 0.000 0.455 7 D N 2.106 122.472 120.400 -0.057 0.000 2.108 7 D HA -0.061 4.579 4.640 -0.000 0.000 0.190 7 D C 2.478 178.752 176.300 -0.044 0.000 0.995 7 D CA 1.924 55.895 54.000 -0.049 0.000 0.834 7 D CB -0.766 40.005 40.800 -0.048 0.000 0.967 7 D HN 0.505 nan 8.370 nan 0.000 0.446 8 A N -0.034 122.756 122.820 -0.049 0.000 1.884 8 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 8 A C 2.558 180.118 177.584 -0.039 0.000 1.197 8 A CA 2.233 54.244 52.037 -0.043 0.000 0.637 8 A CB -1.125 17.843 19.000 -0.052 0.000 0.827 8 A HN 0.212 nan 8.150 nan 0.000 0.450 9 V N -0.670 119.218 119.914 -0.043 0.000 2.392 9 V HA -0.217 3.903 4.120 -0.000 0.000 0.249 9 V C 2.777 178.844 176.094 -0.044 0.000 1.059 9 V CA 2.329 64.603 62.300 -0.042 0.000 1.051 9 V CB -0.674 31.123 31.823 -0.042 0.000 0.658 9 V HN 0.618 nan 8.190 nan 0.000 0.455 10 S N -0.480 115.194 115.700 -0.043 0.000 2.383 10 S HA -0.164 4.306 4.470 -0.000 0.000 0.227 10 S C 2.095 176.673 174.600 -0.036 0.000 1.026 10 S CA 1.906 60.082 58.200 -0.041 0.000 0.981 10 S CB -0.248 62.929 63.200 -0.040 0.000 0.818 10 S HN 0.807 nan 8.310 nan 0.000 0.472 11 T N 1.783 116.318 114.554 -0.032 0.000 2.777 11 T HA 0.062 4.412 4.350 -0.000 0.000 0.266 11 T C 2.078 176.761 174.700 -0.028 0.000 1.040 11 T CA 1.076 63.160 62.100 -0.026 0.000 1.141 11 T CB -0.665 68.191 68.868 -0.021 0.000 0.868 11 T HN 0.413 nan 8.240 nan 0.000 0.444 12 A N 2.054 124.856 122.820 -0.031 0.000 1.883 12 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 12 A C 2.180 179.733 177.584 -0.051 0.000 1.186 12 A CA 2.112 54.129 52.037 -0.034 0.000 0.624 12 A CB -0.945 18.033 19.000 -0.036 0.000 0.822 12 A HN 0.473 nan 8.150 nan 0.000 0.444 13 D N -0.489 119.876 120.400 -0.059 0.000 2.183 13 D HA -0.121 4.519 4.640 -0.000 0.000 0.203 13 D C 2.242 178.510 176.300 -0.053 0.000 0.969 13 D CA 1.678 55.636 54.000 -0.069 0.000 0.842 13 D CB -0.101 40.659 40.800 -0.066 0.000 0.957 13 D HN 0.457 nan 8.370 nan 0.000 0.484 14 S N -0.902 114.774 115.700 -0.041 0.000 2.481 14 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 14 S C 1.408 175.992 174.600 -0.027 0.000 0.996 14 S CA 0.586 58.767 58.200 -0.032 0.000 0.942 14 S CB -0.263 62.922 63.200 -0.026 0.000 0.768 14 S HN 0.308 nan 8.310 nan 0.000 0.520 15 Q N 0.360 120.144 119.800 -0.027 0.000 2.188 15 Q HA 0.403 4.743 4.340 -0.000 0.000 0.212 15 Q C 0.977 176.963 176.000 -0.023 0.000 0.846 15 Q CA 0.115 55.907 55.803 -0.019 0.000 0.989 15 Q CB 0.427 29.159 28.738 -0.010 0.000 1.114 15 Q HN 0.607 nan 8.270 nan 0.000 0.488 16 G N 2.548 111.323 108.800 -0.041 0.000 2.379 16 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.297 16 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.297 16 G C -0.158 174.706 174.900 -0.060 0.000 1.004 16 G CA 0.754 45.818 45.100 -0.059 0.000 0.921 16 G HN 0.409 nan 8.290 nan 0.000 0.511 17 R N -1.622 118.847 120.500 -0.051 0.000 2.803 17 R HA 0.752 5.092 4.340 -0.000 0.000 0.276 17 R C -0.237 176.043 176.300 -0.032 0.000 0.978 17 R CA -1.285 54.817 56.100 0.004 0.000 0.939 17 R CB 1.190 31.521 30.300 0.052 0.000 1.179 17 R HN -0.028 nan 8.270 nan 0.000 0.472 18 F N 1.079 121.022 119.950 -0.012 0.000 2.539 18 F HA 0.097 4.624 4.527 -0.000 0.000 0.340 18 F C 0.976 176.766 175.800 -0.017 0.000 1.185 18 F CA -0.113 57.879 58.000 -0.013 0.000 1.333 18 F CB 0.451 39.444 39.000 -0.012 0.000 1.152 18 F HN 0.218 nan 8.300 nan 0.000 0.602 19 L N 2.705 124.031 121.223 0.173 0.000 2.513 19 L HA 0.079 4.419 4.340 -0.000 0.000 0.272 19 L C 0.604 177.522 176.870 0.080 0.000 1.187 19 L CA -0.097 54.794 54.840 0.084 0.000 0.895 19 L CB 0.086 42.177 42.059 0.053 0.000 1.147 19 L HN 0.736 nan 8.230 nan 0.000 0.483 20 S N 1.108 116.834 115.700 0.044 0.000 2.719 20 S HA 0.214 4.684 4.470 -0.000 0.000 0.285 20 S C 1.297 175.899 174.600 0.003 0.000 1.137 20 S CA -0.089 58.128 58.200 0.028 0.000 1.012 20 S CB 1.497 64.714 63.200 0.028 0.000 1.134 20 S HN 0.688 nan 8.310 nan 0.000 0.544 21 S N 0.179 115.880 115.700 0.002 0.000 2.400 21 S HA -0.124 4.346 4.470 -0.000 0.000 0.232 21 S C 1.735 176.329 174.600 -0.010 0.000 1.025 21 S CA 1.800 59.996 58.200 -0.007 0.000 0.993 21 S CB -1.721 61.489 63.200 0.017 0.000 0.808 21 S HN 0.778 nan 8.310 nan 0.000 0.478 22 T N 2.536 117.091 114.554 0.001 0.000 2.607 22 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 22 T C 1.697 176.387 174.700 -0.017 0.000 1.049 22 T CA 2.123 64.225 62.100 0.002 0.000 1.162 22 T CB -0.633 68.238 68.868 0.005 0.000 0.863 22 T HN 0.592 nan 8.240 nan 0.000 0.424 23 E N 0.652 120.835 120.200 -0.027 0.000 2.153 23 E HA -0.040 4.310 4.350 -0.000 0.000 0.194 23 E C 2.165 178.710 176.600 -0.092 0.000 0.988 23 E CA 0.654 57.026 56.400 -0.046 0.000 0.811 23 E CB -0.324 29.356 29.700 -0.033 0.000 0.746 23 E HN 0.481 nan 8.360 nan 0.000 0.466 24 I N 0.529 121.021 120.570 -0.130 0.000 2.179 24 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 24 I C 2.208 178.092 176.117 -0.388 0.000 1.088 24 I CA 1.345 62.467 61.300 -0.298 0.000 1.357 24 I CB -0.779 37.027 38.000 -0.324 0.000 1.051 24 I HN 0.203 nan 8.210 nan 0.000 0.409 25 Q N 0.536 120.259 119.800 -0.128 0.000 2.112 25 Q HA -0.181 4.159 4.340 -0.000 0.000 0.206 25 Q C 2.439 178.481 176.000 0.069 0.000 0.987 25 Q CA 1.757 57.610 55.803 0.084 0.000 0.858 25 Q CB -0.157 28.648 28.738 0.113 0.000 0.905 25 Q HN 0.370 nan 8.270 nan 0.000 0.420 26 V N 0.735 120.644 119.914 -0.008 0.000 2.255 26 V HA -0.342 3.778 4.120 -0.000 0.000 0.247 26 V C 2.246 178.310 176.094 -0.050 0.000 1.051 26 V CA 1.954 64.240 62.300 -0.024 0.000 1.018 26 V CB -1.135 30.659 31.823 -0.049 0.000 0.641 26 V HN 0.463 nan 8.190 nan 0.000 0.445 27 A N -0.447 122.315 122.820 -0.097 0.000 1.908 27 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 27 A C 2.058 179.692 177.584 0.084 0.000 1.181 27 A CA 1.886 53.851 52.037 -0.121 0.000 0.627 27 A CB -0.710 18.285 19.000 -0.009 0.000 0.818 27 A HN 0.429 nan 8.150 nan 0.000 0.445 28 F N 0.440 120.469 119.950 0.132 0.000 2.069 28 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 28 F C 2.714 178.565 175.800 0.085 0.000 1.113 28 F CA 0.756 58.848 58.000 0.155 0.000 1.214 28 F CB -1.394 37.662 39.000 0.093 0.000 0.978 28 F HN 0.264 nan 8.300 nan 0.000 0.474 29 G N -0.617 108.326 108.800 0.238 0.000 2.476 29 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.218 29 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.218 29 G C 1.773 176.700 174.900 0.044 0.000 1.164 29 G CA 1.335 46.499 45.100 0.106 0.000 0.768 29 G HN 0.285 nan 8.290 nan 0.000 0.560 30 R N -0.073 120.393 120.500 -0.057 0.000 2.066 30 R HA 0.049 4.389 4.340 -0.000 0.000 0.232 30 R C 2.221 178.452 176.300 -0.115 0.000 1.131 30 R CA 1.379 57.372 56.100 -0.178 0.000 0.955 30 R CB -0.888 29.168 30.300 -0.407 0.000 0.851 30 R HN 0.319 nan 8.270 nan 0.000 0.432 31 F N 0.834 120.835 119.950 0.085 0.000 2.234 31 F HA 0.067 4.594 4.527 -0.000 0.000 0.299 31 F C 2.515 178.354 175.800 0.065 0.000 1.087 31 F CA 1.012 59.060 58.000 0.079 0.000 1.340 31 F CB -0.469 38.595 39.000 0.107 0.000 1.031 31 F HN 0.030 nan 8.300 nan 0.000 0.500 32 R N 0.724 121.362 120.500 0.231 0.000 2.066 32 R HA -0.174 4.166 4.340 -0.000 0.000 0.232 32 R C 2.157 178.510 176.300 0.087 0.000 1.131 32 R CA 1.579 57.755 56.100 0.126 0.000 0.955 32 R CB -0.677 29.673 30.300 0.083 0.000 0.851 32 R HN 0.250 nan 8.270 nan 0.000 0.432 33 Q N 0.193 120.036 119.800 0.070 0.000 2.170 33 Q HA -0.006 4.334 4.340 -0.000 0.000 0.203 33 Q C 1.811 177.844 176.000 0.056 0.000 0.976 33 Q CA 1.932 57.763 55.803 0.045 0.000 0.858 33 Q CB -0.343 28.410 28.738 0.024 0.000 0.907 33 Q HN 0.384 nan 8.270 nan 0.000 0.433 34 A N 0.433 123.299 122.820 0.077 0.000 1.986 34 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 34 A C 2.241 179.871 177.584 0.077 0.000 1.171 34 A CA 2.491 54.579 52.037 0.085 0.000 0.640 34 A CB -1.236 17.845 19.000 0.134 0.000 0.811 34 A HN 0.494 nan 8.150 nan 0.000 0.451 35 K N -0.517 119.927 120.400 0.074 0.000 1.980 35 K HA -0.051 4.269 4.320 -0.000 0.000 0.223 35 K C 2.521 179.147 176.600 0.043 0.000 1.052 35 K CA 2.648 58.968 56.287 0.055 0.000 0.974 35 K CB -1.718 30.809 32.500 0.045 0.000 0.734 35 K HN 1.192 nan 8.250 nan 0.000 0.447 36 A N 0.764 123.605 122.820 0.035 0.000 1.915 36 A HA -0.015 4.305 4.320 -0.000 0.000 0.220 36 A C 2.864 180.466 177.584 0.030 0.000 1.198 36 A CA 2.726 54.778 52.037 0.025 0.000 0.647 36 A CB -1.531 17.478 19.000 0.015 0.000 0.825 36 A HN 0.954 nan 8.150 nan 0.000 0.456 37 G N -0.464 108.362 108.800 0.044 0.000 2.446 37 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 37 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 37 G C 1.579 176.514 174.900 0.058 0.000 1.168 37 G CA 1.144 46.280 45.100 0.061 0.000 0.771 37 G HN 0.464 nan 8.290 nan 0.000 0.551 38 L N 0.676 121.932 121.223 0.055 0.000 2.027 38 L HA -0.024 4.316 4.340 -0.000 0.000 0.206 38 L C 3.456 180.351 176.870 0.042 0.000 1.074 38 L CA 0.971 55.843 54.840 0.052 0.000 0.745 38 L CB -0.577 41.515 42.059 0.055 0.000 0.898 38 L HN 0.298 nan 8.230 nan 0.000 0.433 39 A N 0.425 123.266 122.820 0.035 0.000 1.873 39 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 39 A C 2.554 180.151 177.584 0.021 0.000 1.193 39 A CA 2.228 54.280 52.037 0.026 0.000 0.629 39 A CB -0.930 18.082 19.000 0.021 0.000 0.826 39 A HN 0.424 nan 8.150 nan 0.000 0.447 40 A N -0.403 122.427 122.820 0.017 0.000 1.908 40 A HA 0.105 4.425 4.320 -0.000 0.000 0.218 40 A C 2.513 180.105 177.584 0.013 0.000 1.181 40 A CA 2.351 54.388 52.037 -0.000 0.000 0.627 40 A CB -1.036 17.959 19.000 -0.009 0.000 0.818 40 A HN 1.176 nan 8.150 nan 0.000 0.445 41 A N -0.079 122.761 122.820 0.034 0.000 1.902 41 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 41 A C 1.930 179.537 177.584 0.037 0.000 1.181 41 A CA 1.864 53.926 52.037 0.042 0.000 0.623 41 A CB -0.791 18.244 19.000 0.059 0.000 0.818 41 A HN 0.671 nan 8.150 nan 0.000 0.443 42 N N -0.141 118.581 118.700 0.036 0.000 2.084 42 N HA -0.065 4.675 4.740 -0.000 0.000 0.190 42 N C 1.949 177.478 175.510 0.031 0.000 1.030 42 N CA 1.381 54.452 53.050 0.034 0.000 0.849 42 N CB -0.260 38.246 38.487 0.031 0.000 1.012 42 N HN 0.476 nan 8.380 nan 0.000 0.423 43 A N 0.971 123.807 122.820 0.027 0.000 1.851 43 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 43 A C 2.141 179.747 177.584 0.037 0.000 1.195 43 A CA 1.165 53.220 52.037 0.029 0.000 0.622 43 A CB -0.982 18.031 19.000 0.022 0.000 0.831 43 A HN 0.221 nan 8.150 nan 0.000 0.444 44 L N -0.627 120.616 121.223 0.034 0.000 2.042 44 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 44 L C 2.819 179.715 176.870 0.043 0.000 1.076 44 L CA 1.911 56.779 54.840 0.046 0.000 0.749 44 L CB -1.020 41.063 42.059 0.040 0.000 0.893 44 L HN 0.392 nan 8.230 nan 0.000 0.432 45 T N -1.003 113.572 114.554 0.035 0.000 2.788 45 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 45 T C 2.095 176.815 174.700 0.034 0.000 1.044 45 T CA 1.661 63.779 62.100 0.031 0.000 1.139 45 T CB -0.222 68.665 68.868 0.032 0.000 0.867 45 T HN 0.562 nan 8.240 nan 0.000 0.454 46 S N 1.650 117.371 115.700 0.035 0.000 2.414 46 S HA 0.215 4.685 4.470 -0.000 0.000 0.227 46 S C 2.218 176.840 174.600 0.038 0.000 1.022 46 S CA 0.562 58.782 58.200 0.033 0.000 0.958 46 S CB -0.394 62.824 63.200 0.030 0.000 0.797 46 S HN 0.436 nan 8.310 nan 0.000 0.493 47 A N 1.256 124.103 122.820 0.045 0.000 2.255 47 A HA 0.599 4.919 4.320 -0.000 0.000 0.206 47 A C 2.180 179.798 177.584 0.058 0.000 1.193 47 A CA 0.910 52.979 52.037 0.053 0.000 0.794 47 A CB -1.202 17.837 19.000 0.065 0.000 0.794 47 A HN 0.813 nan 8.150 nan 0.000 0.481 48 A N 0.805 123.654 122.820 0.049 0.000 1.884 48 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 48 A C 1.798 179.410 177.584 0.046 0.000 1.197 48 A CA 2.135 54.201 52.037 0.048 0.000 0.637 48 A CB -0.514 18.507 19.000 0.035 0.000 0.827 48 A HN 0.494 nan 8.150 nan 0.000 0.450 49 D N -0.365 120.057 120.400 0.038 0.000 2.103 49 D HA 0.031 4.671 4.640 -0.000 0.000 0.199 49 D C 2.329 178.651 176.300 0.037 0.000 0.978 49 D CA 1.506 55.524 54.000 0.030 0.000 0.829 49 D CB -0.714 40.100 40.800 0.023 0.000 0.981 49 D HN 0.423 nan 8.370 nan 0.000 0.464 50 A N 1.061 123.909 122.820 0.048 0.000 1.892 50 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 50 A C 2.419 180.060 177.584 0.096 0.000 1.188 50 A CA 1.239 53.313 52.037 0.062 0.000 0.631 50 A CB -0.960 18.078 19.000 0.064 0.000 0.822 50 A HN 0.209 nan 8.150 nan 0.000 0.447 51 L N -0.812 120.477 121.223 0.111 0.000 2.017 51 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 51 L C 2.541 179.487 176.870 0.128 0.000 1.073 51 L CA 1.303 56.246 54.840 0.171 0.000 0.745 51 L CB -0.492 41.656 42.059 0.147 0.000 0.894 51 L HN 0.419 nan 8.230 nan 0.000 0.432 52 I N -0.943 119.663 120.570 0.061 0.000 2.072 52 I HA -0.320 3.850 4.170 -0.000 0.000 0.235 52 I C 2.668 178.749 176.117 -0.060 0.000 1.058 52 I CA 1.335 62.639 61.300 0.006 0.000 1.320 52 I CB -0.495 37.510 38.000 0.007 0.000 1.047 52 I HN 0.141 nan 8.210 nan 0.000 0.397 53 S N 0.824 116.498 115.700 -0.043 0.000 2.407 53 S HA -0.303 4.167 4.470 -0.000 0.000 0.244 53 S C 2.032 176.538 174.600 -0.156 0.000 1.077 53 S CA 1.928 60.088 58.200 -0.068 0.000 1.159 53 S CB -1.229 61.955 63.200 -0.027 0.000 1.045 53 S HN 0.717 nan 8.310 nan 0.000 0.438 54 G N 1.011 109.716 108.800 -0.158 0.000 2.459 54 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.217 54 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.217 54 G C 1.609 175.936 174.900 -0.954 0.000 1.183 54 G CA 1.218 46.104 45.100 -0.356 0.000 0.776 54 G HN 0.655 nan 8.290 nan 0.000 0.552 55 A N 1.296 123.614 122.820 -0.837 0.000 1.865 55 A HA 0.183 4.503 4.320 -0.000 0.000 0.217 55 A C 2.886 180.139 177.584 -0.552 0.000 1.191 55 A CA 2.687 54.291 52.037 -0.722 0.000 0.623 55 A CB -1.123 17.776 19.000 -0.167 0.000 0.826 55 A HN 1.019 nan 8.150 nan 0.000 0.444 56 A N -1.078 121.465 122.820 -0.462 0.000 1.881 56 A HA -0.355 3.965 4.320 -0.000 0.000 0.219 56 A C 2.151 179.172 177.584 -0.937 0.000 1.215 56 A CA 2.635 54.271 52.037 -0.669 0.000 0.648 56 A CB -0.795 17.958 19.000 -0.411 0.000 0.832 56 A HN 0.536 nan 8.150 nan 0.000 0.455 57 Q N -0.656 118.844 119.800 -0.499 0.000 2.135 57 Q HA -0.087 4.253 4.340 -0.000 0.000 0.204 57 Q C 2.137 177.958 176.000 -0.298 0.000 0.981 57 Q CA 2.189 57.841 55.803 -0.251 0.000 0.856 57 Q CB -0.677 27.973 28.738 -0.148 0.000 0.902 57 Q HN 0.642 nan 8.270 nan 0.000 0.425 58 A N -0.974 121.590 122.820 -0.426 0.000 1.933 58 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 58 A C 2.221 179.670 177.584 -0.224 0.000 1.175 58 A CA 1.669 53.525 52.037 -0.302 0.000 0.628 58 A CB -0.643 18.143 19.000 -0.356 0.000 0.814 58 A HN 0.260 nan 8.150 nan 0.000 0.444 59 V N -1.260 118.463 119.914 -0.318 0.000 2.323 59 V HA -0.218 3.902 4.120 -0.000 0.000 0.244 59 V C 2.352 178.370 176.094 -0.126 0.000 1.041 59 V CA 1.664 63.856 62.300 -0.180 0.000 1.025 59 V CB -1.234 30.390 31.823 -0.332 0.000 0.656 59 V HN 0.631 nan 8.190 nan 0.000 0.451 60 Y N 1.292 121.483 120.300 -0.182 0.000 2.298 60 Y HA -0.180 4.370 4.550 -0.000 0.000 0.287 60 Y C 2.455 178.256 175.900 -0.164 0.000 1.164 60 Y CA 0.985 58.963 58.100 -0.204 0.000 1.229 60 Y CB -1.166 37.178 38.460 -0.193 0.000 0.977 60 Y HN 0.348 nan 8.280 nan 0.000 0.538 61 N N -1.058 117.628 118.700 -0.023 0.000 2.207 61 N HA -0.112 4.628 4.740 -0.000 0.000 0.182 61 N C 2.160 177.593 175.510 -0.129 0.000 1.020 61 N CA 1.269 54.282 53.050 -0.062 0.000 0.858 61 N CB -0.634 37.813 38.487 -0.066 0.000 0.991 61 N HN 0.211 nan 8.380 nan 0.000 0.427 62 S N -0.426 115.138 115.700 -0.227 0.000 2.383 62 S HA 0.027 4.497 4.470 -0.000 0.000 0.227 62 S C 0.042 174.265 174.600 -0.629 0.000 1.026 62 S CA 0.845 58.754 58.200 -0.484 0.000 0.981 62 S CB -0.087 62.689 63.200 -0.707 0.000 0.818 62 S HN 0.209 nan 8.310 nan 0.000 0.472 63 F N 1.690 121.581 119.950 -0.098 0.000 2.449 63 F HA 0.431 4.958 4.527 -0.000 0.000 0.329 63 F C -1.813 173.768 175.800 -0.365 0.000 1.245 63 F CA -2.255 55.611 58.000 -0.223 0.000 1.193 63 F CB 1.270 40.015 39.000 -0.425 0.000 1.425 63 F HN 0.080 nan 8.300 nan 0.000 0.544 64 P HA -0.245 nan 4.420 nan 0.000 0.219 64 P C 1.498 178.736 177.300 -0.103 0.000 1.146 64 P CA 1.581 64.643 63.100 -0.063 0.000 0.808 64 P CB -0.249 31.447 31.700 -0.007 0.000 0.779 65 Y N 0.563 120.856 120.300 -0.012 0.000 2.256 65 Y HA -0.163 4.387 4.550 -0.000 0.000 0.288 65 Y C 2.217 177.991 175.900 -0.211 0.000 1.155 65 Y CA 1.523 59.561 58.100 -0.103 0.000 1.203 65 Y CB -2.623 35.787 38.460 -0.084 0.000 0.980 65 Y HN -0.026 nan 8.280 nan 0.000 0.530 66 T N -2.316 111.841 114.554 -0.663 0.000 2.977 66 T HA -0.170 4.180 4.350 -0.000 0.000 0.271 66 T C 1.433 175.943 174.700 -0.318 0.000 1.105 66 T CA 1.420 63.208 62.100 -0.521 0.000 1.116 66 T CB -1.018 67.385 68.868 -0.776 0.000 0.878 66 T HN 0.662 nan 8.240 nan 0.000 0.509 67 T N -1.858 112.517 114.554 -0.299 0.000 3.069 67 T HA 0.184 4.534 4.350 -0.000 0.000 0.252 67 T C 1.935 176.516 174.700 -0.199 0.000 1.053 67 T CA 0.233 62.151 62.100 -0.304 0.000 0.964 67 T CB -0.592 68.057 68.868 -0.364 0.000 1.005 67 T HN 0.753 nan 8.240 nan 0.000 0.532 68 C N -0.798 118.405 119.300 -0.161 0.000 3.449 68 C HA 0.571 5.031 4.460 -0.000 0.000 0.404 68 C C 0.966 175.892 174.990 -0.108 0.000 1.383 68 C CA -0.944 58.006 59.018 -0.113 0.000 1.936 68 C CB -1.028 26.663 27.740 -0.081 0.000 2.738 68 C HN 0.402 nan 8.230 nan 0.000 0.663 69 M N 2.828 122.315 119.600 -0.188 0.000 2.249 69 M HA 0.162 4.642 4.480 -0.000 0.000 0.340 69 M C 0.161 176.433 176.300 -0.046 0.000 1.166 69 M CA 0.939 56.108 55.300 -0.219 0.000 1.115 69 M CB 0.568 32.791 32.600 -0.627 0.000 1.606 69 M HN 0.396 nan 8.290 nan 0.000 0.448 70 Q N 1.873 121.694 119.800 0.034 0.000 2.354 70 Q HA 0.559 4.899 4.340 -0.000 0.000 0.244 70 Q C 0.215 176.344 176.000 0.215 0.000 0.969 70 Q CA 0.496 56.358 55.803 0.097 0.000 0.885 70 Q CB 1.181 29.958 28.738 0.065 0.000 1.241 70 Q HN 0.957 nan 8.270 nan 0.000 0.461 71 G N 1.891 110.796 108.800 0.176 0.000 2.619 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 -2.390 172.620 174.900 0.184 0.000 1.256 71 G CA -0.529 44.679 45.100 0.180 0.000 0.826 71 G HN 0.444 nan 8.290 nan 0.000 0.619 72 P HA 0.053 nan 4.420 nan 0.000 0.230 72 P C 1.500 178.848 177.300 0.080 0.000 1.168 72 P CA 1.072 64.231 63.100 0.099 0.000 0.793 72 P CB 0.008 31.770 31.700 0.104 0.000 0.851 73 N N -1.125 117.581 118.700 0.010 0.000 2.512 73 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 73 N C 0.106 175.567 175.510 -0.083 0.000 1.073 73 N CA 0.711 53.730 53.050 -0.051 0.000 0.911 73 N CB -0.718 37.669 38.487 -0.166 0.000 0.964 73 N HN 0.151 nan 8.380 nan 0.000 0.447 74 Y N 0.015 120.389 120.300 0.123 0.000 2.596 74 Y HA 0.628 5.178 4.550 -0.000 0.000 0.326 74 Y C 0.509 176.368 175.900 -0.068 0.000 1.167 74 Y CA -1.584 56.514 58.100 -0.002 0.000 1.246 74 Y CB 1.278 39.760 38.460 0.036 0.000 1.347 74 Y HN 0.041 nan 8.280 nan 0.000 0.515 75 A N 0.187 123.024 122.820 0.030 0.000 3.154 75 A HA 0.609 4.929 4.320 -0.000 0.000 0.310 75 A C 0.986 178.476 177.584 -0.157 0.000 1.093 75 A CA 0.253 52.238 52.037 -0.086 0.000 1.006 75 A CB -0.947 17.970 19.000 -0.138 0.000 1.084 75 A HN 0.787 nan 8.150 nan 0.000 0.549 76 A N 0.291 123.065 122.820 -0.077 0.000 1.930 76 A HA 0.156 4.476 4.320 -0.000 0.000 0.215 76 A C 1.084 178.616 177.584 -0.087 0.000 1.176 76 A CA 1.274 53.252 52.037 -0.097 0.000 0.632 76 A CB -0.223 18.746 19.000 -0.052 0.000 0.819 76 A HN 0.641 nan 8.150 nan 0.000 0.445 77 D N -2.072 118.297 120.400 -0.053 0.000 2.506 77 D HA 0.299 4.939 4.640 -0.000 0.000 0.272 77 D C 0.820 177.084 176.300 -0.060 0.000 1.214 77 D CA -0.388 53.584 54.000 -0.046 0.000 1.067 77 D CB 0.158 40.948 40.800 -0.018 0.000 1.117 77 D HN -0.008 nan 8.370 nan 0.000 0.578 78 Q N -0.343 119.429 119.800 -0.046 0.000 2.079 78 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 78 Q C 2.084 178.067 176.000 -0.029 0.000 0.974 78 Q CA 1.686 57.464 55.803 -0.042 0.000 0.840 78 Q CB -0.228 28.491 28.738 -0.032 0.000 0.898 78 Q HN 0.537 nan 8.270 nan 0.000 0.430 79 R N -0.765 119.724 120.500 -0.018 0.000 2.113 79 R HA -0.182 4.158 4.340 -0.000 0.000 0.244 79 R C 1.996 178.291 176.300 -0.008 0.000 1.142 79 R CA 1.886 57.981 56.100 -0.008 0.000 0.953 79 R CB -0.856 29.446 30.300 0.003 0.000 0.860 79 R HN 0.459 nan 8.270 nan 0.000 0.438 80 G N 0.292 109.086 108.800 -0.009 0.000 2.396 80 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.214 80 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.214 80 G C 1.421 176.315 174.900 -0.009 0.000 1.166 80 G CA 0.550 45.648 45.100 -0.003 0.000 0.793 80 G HN 0.237 nan 8.290 nan 0.000 0.533 81 K N 0.533 120.912 120.400 -0.034 0.000 2.074 81 K HA -0.095 4.225 4.320 -0.000 0.000 0.209 81 K C 2.124 178.736 176.600 0.020 0.000 1.048 81 K CA 1.624 57.905 56.287 -0.010 0.000 0.926 81 K CB -0.155 32.303 32.500 -0.070 0.000 0.713 81 K HN 0.164 nan 8.250 nan 0.000 0.444 82 D N 0.101 120.496 120.400 -0.007 0.000 2.078 82 D HA -0.131 4.509 4.640 -0.000 0.000 0.193 82 D C 1.713 177.995 176.300 -0.031 0.000 0.990 82 D CA 1.101 55.091 54.000 -0.017 0.000 0.827 82 D CB -0.039 40.749 40.800 -0.019 0.000 0.975 82 D HN 0.087 nan 8.370 nan 0.000 0.451 83 K N 0.294 120.678 120.400 -0.026 0.000 2.059 83 K HA -0.172 4.148 4.320 -0.000 0.000 0.212 83 K C 2.364 178.948 176.600 -0.028 0.000 1.050 83 K CA 0.806 57.072 56.287 -0.035 0.000 0.927 83 K CB -0.922 31.569 32.500 -0.014 0.000 0.714 83 K HN 0.245 nan 8.250 nan 0.000 0.447 84 C N 0.819 120.120 119.300 0.001 0.000 2.436 84 C HA -0.101 4.359 4.460 -0.000 0.000 0.277 84 C C 2.944 177.914 174.990 -0.035 0.000 1.241 84 C CA 1.110 60.126 59.018 -0.002 0.000 1.721 84 C CB -0.992 26.755 27.740 0.011 0.000 2.043 84 C HN 0.560 nan 8.230 nan 0.000 0.472 85 A N 0.427 123.224 122.820 -0.039 0.000 1.859 85 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 85 A C 2.327 179.847 177.584 -0.106 0.000 1.198 85 A CA 2.076 54.078 52.037 -0.060 0.000 0.629 85 A CB -0.980 17.995 19.000 -0.040 0.000 0.830 85 A HN 0.720 nan 8.150 nan 0.000 0.446 86 R N -0.470 119.933 120.500 -0.161 0.000 2.162 86 R HA -0.281 4.059 4.340 -0.000 0.000 0.245 86 R C 1.688 177.624 176.300 -0.608 0.000 1.129 86 R CA 2.508 58.389 56.100 -0.366 0.000 0.940 86 R CB -0.611 29.482 30.300 -0.345 0.000 0.875 86 R HN 0.578 nan 8.270 nan 0.000 0.437 87 D N 0.040 120.259 120.400 -0.302 0.000 2.097 87 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 87 D C 1.982 178.423 176.300 0.236 0.000 0.984 87 D CA 1.387 55.360 54.000 -0.045 0.000 0.826 87 D CB -0.316 40.682 40.800 0.330 0.000 0.973 87 D HN 0.340 nan 8.370 nan 0.000 0.460 88 I N 1.060 121.751 120.570 0.201 0.000 2.151 88 I HA -0.211 3.959 4.170 -0.000 0.000 0.243 88 I C 2.553 178.784 176.117 0.191 0.000 1.080 88 I CA 1.503 62.934 61.300 0.218 0.000 1.339 88 I CB -1.134 36.895 38.000 0.048 0.000 1.039 88 I HN 0.031 nan 8.210 nan 0.000 0.409 89 G N 0.707 109.541 108.800 0.057 0.000 2.513 89 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.219 89 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.219 89 G C 1.498 176.500 174.900 0.171 0.000 1.160 89 G CA 0.868 46.000 45.100 0.054 0.000 0.767 89 G HN 0.216 nan 8.290 nan 0.000 0.571 90 Y N 0.051 120.388 120.300 0.061 0.000 2.070 90 Y HA -0.099 4.451 4.550 -0.000 0.000 0.280 90 Y C 2.718 178.588 175.900 -0.050 0.000 1.148 90 Y CA 0.528 58.611 58.100 -0.028 0.000 1.125 90 Y CB -1.447 36.973 38.460 -0.066 0.000 0.975 90 Y HN 0.281 nan 8.280 nan 0.000 0.492 91 Y N -0.705 119.711 120.300 0.193 0.000 2.069 91 Y HA -0.294 4.256 4.550 -0.000 0.000 0.278 91 Y C 2.564 178.513 175.900 0.081 0.000 1.175 91 Y CA 1.689 59.865 58.100 0.127 0.000 1.134 91 Y CB -1.040 37.506 38.460 0.143 0.000 0.965 91 Y HN 0.090 nan 8.280 nan 0.000 0.498 92 L N 0.226 121.587 121.223 0.230 0.000 1.994 92 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 92 L C 2.555 179.427 176.870 0.003 0.000 1.071 92 L CA 1.803 56.718 54.840 0.126 0.000 0.745 92 L CB -0.745 41.379 42.059 0.108 0.000 0.892 92 L HN 0.098 nan 8.230 nan 0.000 0.431 93 R N -1.242 119.218 120.500 -0.066 0.000 2.112 93 R HA -0.250 4.090 4.340 -0.000 0.000 0.242 93 R C 2.222 178.194 176.300 -0.546 0.000 1.137 93 R CA 2.414 58.322 56.100 -0.321 0.000 0.944 93 R CB -0.250 29.861 30.300 -0.314 0.000 0.857 93 R HN 0.288 nan 8.270 nan 0.000 0.435 94 M N -0.146 119.276 119.600 -0.296 0.000 2.106 94 M HA -0.175 4.305 4.480 -0.000 0.000 0.259 94 M C 2.317 178.578 176.300 -0.065 0.000 1.068 94 M CA 1.440 56.672 55.300 -0.113 0.000 1.100 94 M CB -0.936 31.650 32.600 -0.023 0.000 1.351 94 M HN 0.125 nan 8.290 nan 0.000 0.404 95 V N 0.513 120.414 119.914 -0.022 0.000 2.343 95 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 95 V C 2.720 178.804 176.094 -0.017 0.000 1.051 95 V CA 2.238 64.550 62.300 0.021 0.000 1.036 95 V CB -1.425 30.476 31.823 0.130 0.000 0.654 95 V HN 0.662 nan 8.190 nan 0.000 0.451 96 T N -1.862 112.666 114.554 -0.043 0.000 2.708 96 T HA -0.264 4.086 4.350 -0.000 0.000 0.266 96 T C 1.896 176.641 174.700 0.076 0.000 1.037 96 T CA 1.710 63.808 62.100 -0.004 0.000 1.146 96 T CB -0.592 68.256 68.868 -0.034 0.000 0.865 96 T HN 0.361 nan 8.240 nan 0.000 0.435 97 Y N 1.462 121.743 120.300 -0.033 0.000 2.102 97 Y HA -0.136 4.414 4.550 -0.000 0.000 0.280 97 Y C 3.309 179.124 175.900 -0.142 0.000 1.178 97 Y CA -0.014 58.055 58.100 -0.052 0.000 1.146 97 Y CB -1.616 36.837 38.460 -0.011 0.000 0.968 97 Y HN 0.370 nan 8.280 nan 0.000 0.504 98 C N -0.303 118.923 119.300 -0.123 0.000 2.413 98 C HA -0.182 4.278 4.460 -0.000 0.000 0.276 98 C C 2.935 177.708 174.990 -0.361 0.000 1.248 98 C CA 0.763 59.461 59.018 -0.533 0.000 1.742 98 C CB -1.554 25.356 27.740 -1.384 0.000 2.017 98 C HN 0.481 nan 8.230 nan 0.000 0.481 99 L N 0.316 121.469 121.223 -0.118 0.000 2.056 99 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 99 L C 2.476 179.388 176.870 0.070 0.000 1.078 99 L CA 1.449 56.352 54.840 0.106 0.000 0.749 99 L CB -0.497 41.641 42.059 0.133 0.000 0.901 99 L HN 0.343 nan 8.230 nan 0.000 0.433 100 I N -0.213 120.388 120.570 0.051 0.000 2.315 100 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 100 I C 2.633 178.759 176.117 0.015 0.000 1.117 100 I CA 1.160 62.489 61.300 0.048 0.000 1.404 100 I CB -0.536 37.505 38.000 0.068 0.000 1.071 100 I HN 0.206 nan 8.210 nan 0.000 0.419 101 A N 0.307 123.116 122.820 -0.019 0.000 2.072 101 A HA 0.200 4.520 4.320 -0.000 0.000 0.216 101 A C 1.988 179.545 177.584 -0.044 0.000 1.156 101 A CA 1.081 53.089 52.037 -0.049 0.000 0.701 101 A CB -0.520 18.429 19.000 -0.085 0.000 0.816 101 A HN 0.546 nan 8.150 nan 0.000 0.458 102 G N -2.648 106.148 108.800 -0.006 0.000 2.143 102 G HA2 0.186 4.146 3.960 -0.000 0.000 0.249 102 G HA3 0.186 4.146 3.960 -0.000 0.000 0.249 102 G C 0.641 175.573 174.900 0.053 0.000 0.981 102 G CA 0.489 45.610 45.100 0.034 0.000 0.665 102 G HN 1.833 nan 8.290 nan 0.000 0.528 103 G N -2.388 106.414 108.800 0.004 0.000 2.600 103 G HA2 0.688 4.648 3.960 -0.000 0.000 0.293 103 G HA3 0.688 4.648 3.960 -0.000 0.000 0.293 103 G C 0.646 175.451 174.900 -0.157 0.000 1.408 103 G CA 0.845 45.946 45.100 0.002 0.000 0.782 103 G HN 1.182 nan 8.290 nan 0.000 0.482 104 T N -1.937 112.528 114.554 -0.148 0.000 3.118 104 T HA 0.169 4.519 4.350 -0.000 0.000 0.260 104 T C 2.356 176.958 174.700 -0.163 0.000 1.139 104 T CA 1.568 63.518 62.100 -0.250 0.000 1.085 104 T CB -0.144 68.447 68.868 -0.461 0.000 0.934 104 T HN 1.178 nan 8.240 nan 0.000 0.518 105 G N 3.153 111.861 108.800 -0.153 0.000 2.732 105 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.222 105 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.222 105 G C -0.556 174.217 174.900 -0.212 0.000 1.203 105 G CA 1.233 46.240 45.100 -0.156 0.000 0.780 105 G HN 0.501 nan 8.290 nan 0.000 0.621 106 P HA 0.014 nan 4.420 nan 0.000 0.221 106 P C 1.949 179.141 177.300 -0.180 0.000 1.150 106 P CA 0.950 63.861 63.100 -0.314 0.000 0.800 106 P CB -0.064 31.599 31.700 -0.062 0.000 0.787 107 M N -0.692 118.873 119.600 -0.058 0.000 2.236 107 M HA -0.111 4.369 4.480 -0.000 0.000 0.266 107 M C 1.176 177.477 176.300 0.003 0.000 1.070 107 M CA 1.707 57.018 55.300 0.018 0.000 1.137 107 M CB -0.340 32.308 32.600 0.079 0.000 1.378 107 M HN -0.190 nan 8.290 nan 0.000 0.426 108 D N 0.414 120.814 120.400 -0.001 0.000 2.104 108 D HA -0.222 4.418 4.640 -0.000 0.000 0.194 108 D C 1.743 177.993 176.300 -0.083 0.000 0.994 108 D CA 1.522 55.526 54.000 0.006 0.000 0.830 108 D CB -0.239 40.570 40.800 0.015 0.000 0.959 108 D HN 0.535 nan 8.370 nan 0.000 0.452 109 E N -1.141 118.926 120.200 -0.222 0.000 2.112 109 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 109 E C 1.533 178.041 176.600 -0.153 0.000 0.979 109 E CA 0.493 56.730 56.400 -0.270 0.000 0.814 109 E CB 0.167 29.576 29.700 -0.485 0.000 0.762 109 E HN 0.256 nan 8.360 nan 0.000 0.460 110 Y N -0.560 119.709 120.300 -0.052 0.000 2.476 110 Y HA 0.148 4.698 4.550 -0.000 0.000 0.283 110 Y C 1.719 177.549 175.900 -0.116 0.000 1.109 110 Y CA 0.300 58.352 58.100 -0.080 0.000 1.246 110 Y CB 0.128 38.547 38.460 -0.068 0.000 1.068 110 Y HN 0.085 nan 8.280 nan 0.000 0.552 111 L N -1.922 119.314 121.223 0.022 0.000 2.738 111 L HA 0.187 4.527 4.340 -0.000 0.000 0.175 111 L C 1.717 178.539 176.870 -0.080 0.000 1.125 111 L CA 0.444 55.229 54.840 -0.090 0.000 0.857 111 L CB -0.377 41.550 42.059 -0.221 0.000 1.300 111 L HN -0.119 nan 8.230 nan 0.000 0.499 112 I N 1.721 122.259 120.570 -0.053 0.000 2.208 112 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 112 I C 1.292 177.390 176.117 -0.032 0.000 1.097 112 I CA 0.959 62.235 61.300 -0.040 0.000 1.363 112 I CB -0.335 37.652 38.000 -0.022 0.000 1.051 112 I HN 0.288 nan 8.210 nan 0.000 0.413 113 A N 0.757 123.563 122.820 -0.023 0.000 2.395 113 A HA 0.454 4.774 4.320 -0.000 0.000 0.286 113 A C 1.250 178.826 177.584 -0.013 0.000 1.193 113 A CA 0.461 52.488 52.037 -0.017 0.000 0.852 113 A CB -0.676 18.313 19.000 -0.018 0.000 1.118 113 A HN 0.710 nan 8.150 nan 0.000 0.524 114 G N 2.224 111.018 108.800 -0.010 0.000 2.175 114 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 114 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 114 G C 0.886 175.786 174.900 -0.000 0.000 0.982 114 G CA 0.479 45.578 45.100 -0.002 0.000 0.641 114 G HN 0.933 nan 8.290 nan 0.000 0.527 115 I N 1.817 122.378 120.570 -0.015 0.000 2.194 115 I HA -0.058 4.112 4.170 -0.000 0.000 0.246 115 I C 2.274 178.386 176.117 -0.008 0.000 1.093 115 I CA 2.464 63.752 61.300 -0.021 0.000 1.355 115 I CB -0.258 37.719 38.000 -0.039 0.000 1.046 115 I HN 0.268 nan 8.210 nan 0.000 0.413 116 D N 0.390 120.784 120.400 -0.011 0.000 2.126 116 D HA -0.251 4.389 4.640 -0.000 0.000 0.190 116 D C 2.155 178.456 176.300 0.002 0.000 1.001 116 D CA 1.780 55.774 54.000 -0.010 0.000 0.841 116 D CB -0.285 40.508 40.800 -0.013 0.000 0.949 116 D HN 0.459 nan 8.370 nan 0.000 0.446 117 E N -0.081 120.126 120.200 0.011 0.000 2.072 117 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 117 E C 2.327 178.962 176.600 0.060 0.000 0.985 117 E CA 0.462 56.875 56.400 0.021 0.000 0.801 117 E CB -0.031 29.680 29.700 0.020 0.000 0.750 117 E HN 0.038 nan 8.360 nan 0.000 0.452 118 V N 1.880 121.847 119.914 0.089 0.000 2.255 118 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 118 V C 1.797 178.022 176.094 0.218 0.000 1.051 118 V CA 1.939 64.353 62.300 0.189 0.000 1.018 118 V CB -0.574 31.322 31.823 0.122 0.000 0.641 118 V HN 0.302 nan 8.190 nan 0.000 0.445 119 N N -0.174 118.587 118.700 0.102 0.000 2.149 119 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 119 N C 1.964 177.500 175.510 0.044 0.000 1.019 119 N CA 1.335 54.428 53.050 0.072 0.000 0.857 119 N CB -0.437 38.053 38.487 0.004 0.000 0.997 119 N HN 0.407 nan 8.380 nan 0.000 0.426 120 R N 0.344 120.855 120.500 0.019 0.000 2.062 120 R HA -0.028 4.312 4.340 -0.000 0.000 0.231 120 R C 1.813 178.095 176.300 -0.029 0.000 1.136 120 R CA 1.476 57.566 56.100 -0.017 0.000 0.948 120 R CB -0.380 29.905 30.300 -0.024 0.000 0.845 120 R HN 0.171 nan 8.270 nan 0.000 0.430 121 T N 0.384 114.917 114.554 -0.034 0.000 2.652 121 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 121 T C 1.270 175.803 174.700 -0.279 0.000 1.039 121 T CA 1.596 63.591 62.100 -0.176 0.000 1.153 121 T CB -0.237 68.484 68.868 -0.244 0.000 0.863 121 T HN 0.178 nan 8.240 nan 0.000 0.428 122 F N 0.851 120.794 119.950 -0.011 0.000 2.797 122 F HA 0.269 4.796 4.527 -0.000 0.000 0.302 122 F C 0.944 176.725 175.800 -0.032 0.000 1.130 122 F CA -0.075 57.922 58.000 -0.006 0.000 1.387 122 F CB -0.306 38.707 39.000 0.022 0.000 1.107 122 F HN 0.126 nan 8.300 nan 0.000 0.577 123 E N 1.096 121.339 120.200 0.071 0.000 2.257 123 E HA -0.194 4.156 4.350 -0.000 0.000 0.217 123 E C -0.882 175.669 176.600 -0.082 0.000 1.248 123 E CA -0.066 56.314 56.400 -0.032 0.000 0.691 123 E CB -1.428 28.240 29.700 -0.053 0.000 1.185 123 E HN 0.322 nan 8.360 nan 0.000 0.377 124 L N 0.147 121.322 121.223 -0.081 0.000 2.331 124 L HA 0.498 4.838 4.340 -0.000 0.000 0.275 124 L C 0.575 177.091 176.870 -0.590 0.000 1.022 124 L CA -0.761 53.948 54.840 -0.218 0.000 0.812 124 L CB 1.881 44.045 42.059 0.175 0.000 1.257 124 L HN 0.027 nan 8.230 nan 0.000 0.435 125 S N 1.721 116.531 115.700 -1.483 0.000 2.438 125 S HA 0.339 4.809 4.470 -0.000 0.000 0.293 125 S C -1.723 172.561 174.600 -0.527 0.000 1.141 125 S CA -1.525 55.962 58.200 -1.188 0.000 1.080 125 S CB 1.272 63.414 63.200 -1.765 0.000 0.978 125 S HN 0.340 nan 8.310 nan 0.000 0.479 126 P HA -0.121 nan 4.420 nan 0.000 0.216 126 P C 1.422 178.708 177.300 -0.023 0.000 1.154 126 P CA 1.297 64.382 63.100 -0.025 0.000 0.865 126 P CB 0.054 31.722 31.700 -0.053 0.000 0.789 127 S N -1.990 113.614 115.700 -0.160 0.000 2.383 127 S HA -0.180 4.290 4.470 -0.000 0.000 0.229 127 S C 1.576 176.200 174.600 0.040 0.000 1.030 127 S CA 1.049 59.227 58.200 -0.037 0.000 1.002 127 S CB -0.970 62.220 63.200 -0.016 0.000 0.829 127 S HN 0.211 nan 8.310 nan 0.000 0.467 128 W N 0.970 122.065 121.300 -0.342 0.000 2.333 128 W HA -0.066 4.594 4.660 0.000 0.000 0.316 128 W C 2.071 178.427 176.519 -0.271 0.000 1.215 128 W CA 0.317 57.410 57.345 -0.420 0.000 1.278 128 W CB -1.710 27.401 29.460 -0.580 0.000 1.154 128 W HN 0.393 nan 8.180 nan 0.000 0.486 129 Y N -0.129 120.228 120.300 0.095 0.000 2.200 129 Y HA -0.158 4.392 4.550 -0.000 0.000 0.290 129 Y C 2.527 178.357 175.900 -0.118 0.000 1.137 129 Y CA 1.351 59.388 58.100 -0.105 0.000 1.163 129 Y CB -1.252 37.072 38.460 -0.227 0.000 0.988 129 Y HN -0.171 nan 8.280 nan 0.000 0.518 130 I N -0.049 120.589 120.570 0.113 0.000 2.151 130 I HA -0.349 3.821 4.170 -0.000 0.000 0.243 130 I C 2.504 178.683 176.117 0.104 0.000 1.080 130 I CA 1.881 63.234 61.300 0.089 0.000 1.339 130 I CB -0.295 37.769 38.000 0.105 0.000 1.039 130 I HN 0.182 nan 8.210 nan 0.000 0.409 131 E N 1.176 121.475 120.200 0.165 0.000 2.058 131 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 131 E C 2.102 178.753 176.600 0.084 0.000 0.997 131 E CA 1.829 58.318 56.400 0.148 0.000 0.801 131 E CB -0.254 29.585 29.700 0.233 0.000 0.746 131 E HN 0.438 nan 8.360 nan 0.000 0.450 132 A N 0.535 123.369 122.820 0.024 0.000 1.873 132 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 132 A C 2.345 179.970 177.584 0.068 0.000 1.193 132 A CA 1.997 54.025 52.037 -0.015 0.000 0.629 132 A CB -1.036 17.913 19.000 -0.085 0.000 0.826 132 A HN 0.356 nan 8.150 nan 0.000 0.447 133 L N -0.939 120.306 121.223 0.036 0.000 2.046 133 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 133 L C 2.593 179.522 176.870 0.099 0.000 1.077 133 L CA 1.873 56.756 54.840 0.073 0.000 0.747 133 L CB -0.534 41.554 42.059 0.048 0.000 0.896 133 L HN 0.340 nan 8.230 nan 0.000 0.432 134 K N -0.736 119.718 120.400 0.091 0.000 2.103 134 K HA -0.255 4.065 4.320 -0.000 0.000 0.207 134 K C 2.168 178.804 176.600 0.059 0.000 1.048 134 K CA 1.914 58.244 56.287 0.073 0.000 0.930 134 K CB -0.305 32.237 32.500 0.071 0.000 0.716 134 K HN 0.236 nan 8.250 nan 0.000 0.444 135 Y N 1.382 121.672 120.300 -0.017 0.000 2.133 135 Y HA -0.172 4.378 4.550 -0.000 0.000 0.287 135 Y C 1.910 177.790 175.900 -0.034 0.000 1.134 135 Y CA 1.395 59.474 58.100 -0.035 0.000 1.133 135 Y CB -0.218 38.216 38.460 -0.044 0.000 0.987 135 Y HN -0.085 nan 8.280 nan 0.000 0.502 136 I N 0.511 121.166 120.570 0.143 0.000 2.248 136 I HA -0.381 3.789 4.170 -0.000 0.000 0.248 136 I C 2.411 178.496 176.117 -0.053 0.000 1.107 136 I CA 1.710 63.055 61.300 0.075 0.000 1.373 136 I CB -0.438 37.672 38.000 0.182 0.000 1.055 136 I HN 0.234 nan 8.210 nan 0.000 0.418 137 K N 0.729 121.106 120.400 -0.038 0.000 2.032 137 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 137 K C 1.866 178.196 176.600 -0.449 0.000 1.048 137 K CA 1.647 57.865 56.287 -0.115 0.000 0.927 137 K CB -0.219 32.275 32.500 -0.010 0.000 0.712 137 K HN 0.334 nan 8.250 nan 0.000 0.441 138 A N 0.417 123.022 122.820 -0.358 0.000 2.276 138 A HA 0.047 4.367 4.320 -0.000 0.000 0.212 138 A C 0.813 178.125 177.584 -0.453 0.000 1.230 138 A CA 0.479 52.296 52.037 -0.366 0.000 0.844 138 A CB -0.017 18.830 19.000 -0.255 0.000 0.860 138 A HN 0.282 nan 8.150 nan 0.000 0.486 139 N N -1.570 116.802 118.700 -0.547 0.000 1.952 139 N HA -0.025 4.715 4.740 -0.000 0.000 0.228 139 N C 0.892 176.263 175.510 -0.232 0.000 1.398 139 N CA 0.698 53.490 53.050 -0.429 0.000 0.817 139 N CB 0.113 38.202 38.487 -0.663 0.000 1.101 139 N HN 0.759 nan 8.380 nan 0.000 0.498 140 H N 0.465 119.484 119.070 -0.085 0.000 2.457 140 H HA 0.171 4.727 4.556 -0.000 0.000 0.294 140 H C 1.221 176.536 175.328 -0.021 0.000 1.064 140 H CA 1.139 57.171 56.048 -0.027 0.000 1.330 140 H CB -0.763 29.000 29.762 0.001 0.000 1.395 140 H HN 0.068 nan 8.280 nan 0.000 0.541 141 G N 1.009 109.862 108.800 0.088 0.000 2.386 141 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.295 141 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.295 141 G C -0.334 174.691 174.900 0.209 0.000 0.979 141 G CA 0.615 45.784 45.100 0.114 0.000 1.193 141 G HN 0.489 nan 8.290 nan 0.000 0.508 142 L N -0.143 121.292 121.223 0.353 0.000 2.344 142 L HA 0.795 5.135 4.340 -0.000 0.000 0.272 142 L C 0.833 177.757 176.870 0.089 0.000 1.035 142 L CA -0.766 54.147 54.840 0.122 0.000 0.807 142 L CB 1.839 43.850 42.059 -0.080 0.000 1.237 142 L HN 0.411 nan 8.230 nan 0.000 0.442 143 A N 1.133 123.977 122.820 0.040 0.000 2.303 143 A HA 0.686 5.006 4.320 -0.000 0.000 0.317 143 A C 0.697 178.291 177.584 0.017 0.000 1.149 143 A CA 0.293 52.348 52.037 0.030 0.000 0.822 143 A CB 0.777 19.790 19.000 0.022 0.000 1.131 143 A HN 0.962 nan 8.150 nan 0.000 0.493 144 G N 1.764 110.574 108.800 0.017 0.000 2.684 144 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.342 144 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.342 144 G C 0.716 175.615 174.900 -0.002 0.000 1.316 144 G CA 1.194 46.298 45.100 0.007 0.000 0.994 144 G HN 0.727 nan 8.290 nan 0.000 0.541 145 D N 0.648 121.045 120.400 -0.005 0.000 2.116 145 D HA 0.006 4.646 4.640 -0.000 0.000 0.193 145 D C 2.864 179.150 176.300 -0.024 0.000 0.998 145 D CA 2.521 56.513 54.000 -0.013 0.000 0.836 145 D CB -0.932 39.864 40.800 -0.006 0.000 0.951 145 D HN 0.762 nan 8.370 nan 0.000 0.449 146 A N 0.949 123.756 122.820 -0.022 0.000 1.892 146 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 146 A C 2.310 179.842 177.584 -0.086 0.000 1.188 146 A CA 2.767 54.780 52.037 -0.039 0.000 0.631 146 A CB -0.912 18.069 19.000 -0.033 0.000 0.822 146 A HN 0.267 nan 8.150 nan 0.000 0.447 147 A N -0.178 122.600 122.820 -0.071 0.000 1.835 147 A HA 0.129 4.449 4.320 -0.000 0.000 0.215 147 A C 2.564 180.123 177.584 -0.041 0.000 1.199 147 A CA 2.460 54.457 52.037 -0.066 0.000 0.615 147 A CB -1.311 17.722 19.000 0.055 0.000 0.838 147 A HN 1.266 nan 8.150 nan 0.000 0.444 148 A N -0.908 121.897 122.820 -0.026 0.000 2.032 148 A HA -0.210 4.110 4.320 -0.000 0.000 0.221 148 A C 2.017 179.547 177.584 -0.090 0.000 1.165 148 A CA 1.942 53.957 52.037 -0.037 0.000 0.645 148 A CB -0.471 18.511 19.000 -0.029 0.000 0.807 148 A HN 0.708 nan 8.150 nan 0.000 0.453 149 E N -0.574 119.561 120.200 -0.108 0.000 2.042 149 E HA 0.026 4.376 4.350 -0.000 0.000 0.189 149 E C 2.318 178.777 176.600 -0.235 0.000 0.974 149 E CA 0.658 56.940 56.400 -0.196 0.000 0.806 149 E CB -0.180 29.449 29.700 -0.118 0.000 0.769 149 E HN 0.523 nan 8.360 nan 0.000 0.451 150 A N 1.710 124.472 122.820 -0.097 0.000 1.892 150 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 150 A C 1.911 179.505 177.584 0.017 0.000 1.188 150 A CA 1.895 53.928 52.037 -0.008 0.000 0.631 150 A CB -0.814 18.102 19.000 -0.142 0.000 0.822 150 A HN 0.245 nan 8.150 nan 0.000 0.447 151 N N 0.313 119.014 118.700 0.001 0.000 2.149 151 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 151 N C 2.085 177.603 175.510 0.013 0.000 1.019 151 N CA 1.766 54.858 53.050 0.069 0.000 0.857 151 N CB -0.539 37.998 38.487 0.082 0.000 0.997 151 N HN 0.668 nan 8.380 nan 0.000 0.426 152 S N -0.006 115.622 115.700 -0.119 0.000 2.370 152 S HA -0.186 4.284 4.470 -0.000 0.000 0.226 152 S C 1.880 176.418 174.600 -0.103 0.000 1.033 152 S CA 0.972 59.061 58.200 -0.184 0.000 1.011 152 S CB -0.599 62.384 63.200 -0.362 0.000 0.852 152 S HN 0.326 nan 8.310 nan 0.000 0.457 153 Y N 1.105 121.453 120.300 0.081 0.000 2.263 153 Y HA 0.188 4.738 4.550 -0.000 0.000 0.292 153 Y C 2.361 178.388 175.900 0.212 0.000 1.130 153 Y CA 0.103 58.281 58.100 0.131 0.000 1.179 153 Y CB -0.829 37.683 38.460 0.086 0.000 0.998 153 Y HN 0.220 nan 8.280 nan 0.000 0.532 154 L N 0.257 121.664 121.223 0.307 0.000 1.994 154 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 154 L C 1.944 178.944 176.870 0.217 0.000 1.071 154 L CA 1.747 56.737 54.840 0.251 0.000 0.745 154 L CB -1.217 40.964 42.059 0.204 0.000 0.892 154 L HN 0.175 nan 8.230 nan 0.000 0.431 155 D N -2.021 118.486 120.400 0.179 0.000 2.178 155 D HA -0.240 4.400 4.640 -0.000 0.000 0.201 155 D C 2.101 178.517 176.300 0.192 0.000 0.980 155 D CA 0.922 55.011 54.000 0.147 0.000 0.842 155 D CB -0.047 40.817 40.800 0.106 0.000 0.948 155 D HN 0.338 nan 8.370 nan 0.000 0.472 156 Y N 1.727 122.092 120.300 0.108 0.000 2.114 156 Y HA -0.198 4.352 4.550 -0.000 0.000 0.284 156 Y C 2.297 178.276 175.900 0.133 0.000 1.143 156 Y CA 1.721 59.893 58.100 0.119 0.000 1.135 156 Y CB -0.524 38.035 38.460 0.165 0.000 0.980 156 Y HN -0.050 nan 8.280 nan 0.000 0.499 157 A N 0.441 123.397 122.820 0.227 0.000 1.917 157 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 157 A C 2.310 179.937 177.584 0.073 0.000 1.182 157 A CA 2.307 54.439 52.037 0.157 0.000 0.633 157 A CB -1.299 17.902 19.000 0.336 0.000 0.819 157 A HN 0.591 nan 8.150 nan 0.000 0.448 158 I N -0.086 120.534 120.570 0.084 0.000 2.208 158 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 158 I C 2.362 178.486 176.117 0.011 0.000 1.097 158 I CA 1.370 62.701 61.300 0.052 0.000 1.363 158 I CB -0.406 37.633 38.000 0.066 0.000 1.051 158 I HN 0.388 nan 8.210 nan 0.000 0.413 159 N N 0.803 119.495 118.700 -0.014 0.000 2.188 159 N HA -0.119 4.621 4.740 -0.000 0.000 0.184 159 N C 1.871 177.322 175.510 -0.098 0.000 1.018 159 N CA 1.444 54.467 53.050 -0.044 0.000 0.858 159 N CB -0.104 38.368 38.487 -0.026 0.000 0.989 159 N HN 0.332 nan 8.380 nan 0.000 0.426 160 A N 0.749 123.456 122.820 -0.189 0.000 2.125 160 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 160 A C 1.870 179.408 177.584 -0.075 0.000 1.156 160 A CA 0.790 52.718 52.037 -0.182 0.000 0.671 160 A CB -0.311 18.532 19.000 -0.263 0.000 0.794 160 A HN 0.231 nan 8.150 nan 0.000 0.459 161 L N -0.148 121.053 121.223 -0.035 0.000 2.700 161 L HA 0.168 4.508 4.340 -0.000 0.000 0.234 161 L C 0.059 176.924 176.870 -0.008 0.000 1.156 161 L CA -0.080 54.755 54.840 -0.008 0.000 0.946 161 L CB -0.049 42.023 42.059 0.022 0.000 1.216 161 L HN 0.369 nan 8.230 nan 0.000 0.493 162 S N 0.000 115.691 115.700 -0.014 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 -0.006 0.000 1.107 162 S CB 0.000 63.205 63.200 0.008 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517