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 2uun_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTDAVS TADSQGRFLS STEIQVAFGR FRQAAAGLSA ATALTSAADA 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 0.000 176.243 176.300 -0.095 0.000 1.140 1 M CA 0.000 55.237 55.300 -0.105 0.000 0.988 1 M CB 0.000 32.531 32.600 -0.115 0.000 1.302 2 K N 2.614 122.969 120.400 -0.075 0.000 3.538 2 K HA -0.118 4.202 4.320 -0.000 0.000 0.251 2 K C -0.374 176.180 176.600 -0.077 0.000 1.061 2 K CA 1.500 57.748 56.287 -0.065 0.000 1.095 2 K CB -0.338 32.132 32.500 -0.051 0.000 1.448 2 K HN 0.547 nan 8.250 nan 0.000 0.483 3 T N 1.357 115.868 114.554 -0.073 0.000 2.906 3 T HA 0.437 4.787 4.350 -0.000 0.000 0.295 3 T C -2.072 172.583 174.700 -0.075 0.000 1.075 3 T CA -2.023 60.032 62.100 -0.074 0.000 1.005 3 T CB 1.929 70.748 68.868 -0.082 0.000 1.136 3 T HN 0.054 nan 8.240 nan 0.000 0.498 4 P HA -0.088 nan 4.420 nan 0.000 0.215 4 P C 1.809 179.043 177.300 -0.110 0.000 1.163 4 P CA 1.138 64.179 63.100 -0.098 0.000 0.894 4 P CB -0.066 31.556 31.700 -0.129 0.000 0.791 5 L N -1.154 119.988 121.223 -0.135 0.000 1.989 5 L HA -0.180 4.160 4.340 -0.000 0.000 0.211 5 L C 2.609 179.434 176.870 -0.075 0.000 1.071 5 L CA 2.585 57.356 54.840 -0.115 0.000 0.749 5 L CB -1.980 40.011 42.059 -0.113 0.000 0.890 5 L HN 0.181 nan 8.230 nan 0.000 0.431 6 T N -4.305 110.208 114.554 -0.069 0.000 2.942 6 T HA -0.152 4.198 4.350 -0.000 0.000 0.265 6 T C 1.495 176.163 174.700 -0.053 0.000 1.062 6 T CA 1.138 63.204 62.100 -0.056 0.000 1.139 6 T CB -0.260 68.575 68.868 -0.056 0.000 0.883 6 T HN 0.139 nan 8.240 nan 0.000 0.468 7 D N 1.955 122.322 120.400 -0.056 0.000 2.104 7 D HA -0.002 4.638 4.640 -0.000 0.000 0.194 7 D C 2.384 178.657 176.300 -0.045 0.000 0.994 7 D CA 1.564 55.536 54.000 -0.048 0.000 0.830 7 D CB -0.575 40.197 40.800 -0.047 0.000 0.959 7 D HN 0.531 nan 8.370 nan 0.000 0.452 8 A N -0.202 122.587 122.820 -0.052 0.000 1.865 8 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 8 A C 2.516 180.075 177.584 -0.042 0.000 1.191 8 A CA 1.666 53.674 52.037 -0.048 0.000 0.623 8 A CB -0.946 18.018 19.000 -0.059 0.000 0.826 8 A HN 0.184 nan 8.150 nan 0.000 0.444 9 V N -0.555 119.333 119.914 -0.044 0.000 2.287 9 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 9 V C 2.809 178.876 176.094 -0.044 0.000 1.053 9 V CA 2.366 64.641 62.300 -0.043 0.000 1.027 9 V CB -0.830 30.968 31.823 -0.042 0.000 0.646 9 V HN 0.593 nan 8.190 nan 0.000 0.447 10 S N -0.364 115.311 115.700 -0.042 0.000 2.370 10 S HA -0.213 4.257 4.470 -0.000 0.000 0.226 10 S C 2.085 176.663 174.600 -0.036 0.000 1.033 10 S CA 2.206 60.382 58.200 -0.039 0.000 1.011 10 S CB -0.337 62.841 63.200 -0.037 0.000 0.852 10 S HN 0.815 nan 8.310 nan 0.000 0.457 11 T N 1.824 116.359 114.554 -0.033 0.000 2.770 11 T HA 0.065 4.415 4.350 -0.000 0.000 0.263 11 T C 2.084 176.767 174.700 -0.029 0.000 1.039 11 T CA 1.070 63.153 62.100 -0.027 0.000 1.142 11 T CB -0.704 68.151 68.868 -0.022 0.000 0.868 11 T HN 0.427 nan 8.240 nan 0.000 0.435 12 A N 2.164 124.965 122.820 -0.031 0.000 1.892 12 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 12 A C 2.183 179.737 177.584 -0.051 0.000 1.188 12 A CA 2.225 54.242 52.037 -0.034 0.000 0.631 12 A CB -1.019 17.960 19.000 -0.035 0.000 0.822 12 A HN 0.474 nan 8.150 nan 0.000 0.447 13 D N -0.339 120.026 120.400 -0.059 0.000 2.144 13 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 13 D C 2.315 178.582 176.300 -0.055 0.000 0.978 13 D CA 1.884 55.842 54.000 -0.070 0.000 0.833 13 D CB -0.136 40.624 40.800 -0.065 0.000 0.961 13 D HN 0.492 nan 8.370 nan 0.000 0.470 14 S N -0.875 114.800 115.700 -0.042 0.000 2.453 14 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 14 S C 1.557 176.140 174.600 -0.028 0.000 1.005 14 S CA 0.539 58.719 58.200 -0.033 0.000 0.949 14 S CB -0.330 62.854 63.200 -0.027 0.000 0.774 14 S HN 0.311 nan 8.310 nan 0.000 0.510 15 Q N 0.644 120.427 119.800 -0.028 0.000 2.246 15 Q HA 0.413 4.753 4.340 -0.000 0.000 0.202 15 Q C 1.045 177.031 176.000 -0.024 0.000 0.883 15 Q CA 0.185 55.976 55.803 -0.020 0.000 0.952 15 Q CB 0.244 28.975 28.738 -0.011 0.000 1.078 15 Q HN 0.657 nan 8.270 nan 0.000 0.493 16 G N 2.280 111.055 108.800 -0.042 0.000 2.249 16 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.273 16 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.273 16 G C -0.223 174.639 174.900 -0.063 0.000 1.036 16 G CA 0.543 45.608 45.100 -0.059 0.000 0.824 16 G HN 0.405 nan 8.290 nan 0.000 0.504 17 R N -1.468 118.997 120.500 -0.059 0.000 2.807 17 R HA 0.742 5.082 4.340 -0.000 0.000 0.276 17 R C -0.137 176.133 176.300 -0.050 0.000 0.979 17 R CA -1.301 54.790 56.100 -0.015 0.000 0.928 17 R CB 1.203 31.532 30.300 0.048 0.000 1.191 17 R HN -0.018 nan 8.270 nan 0.000 0.471 18 F N 1.285 121.227 119.950 -0.012 0.000 2.589 18 F HA 0.027 4.554 4.527 0.000 0.000 0.352 18 F C 0.915 176.704 175.800 -0.018 0.000 1.168 18 F CA 0.045 58.036 58.000 -0.014 0.000 1.353 18 F CB 0.380 39.373 39.000 -0.012 0.000 1.116 18 F HN 0.218 nan 8.300 nan 0.000 0.608 19 L N 2.865 124.197 121.223 0.181 0.000 2.410 19 L HA 0.163 4.503 4.340 -0.000 0.000 0.273 19 L C 0.544 177.459 176.870 0.076 0.000 1.144 19 L CA -0.165 54.724 54.840 0.082 0.000 0.863 19 L CB 0.367 42.455 42.059 0.048 0.000 1.140 19 L HN 0.762 nan 8.230 nan 0.000 0.463 20 S N 0.697 116.420 115.700 0.038 0.000 2.718 20 S HA 0.256 4.726 4.470 -0.000 0.000 0.292 20 S C 1.230 175.824 174.600 -0.009 0.000 1.125 20 S CA -0.037 58.175 58.200 0.020 0.000 1.013 20 S CB 1.355 64.569 63.200 0.023 0.000 1.192 20 S HN 0.662 nan 8.310 nan 0.000 0.535 21 S N 0.035 115.729 115.700 -0.009 0.000 2.419 21 S HA -0.113 4.357 4.470 -0.000 0.000 0.233 21 S C 1.688 176.271 174.600 -0.028 0.000 1.016 21 S CA 1.685 59.872 58.200 -0.021 0.000 0.974 21 S CB -1.696 61.507 63.200 0.004 0.000 0.786 21 S HN 0.770 nan 8.310 nan 0.000 0.492 22 T N 2.527 117.073 114.554 -0.013 0.000 2.635 22 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 22 T C 1.681 176.359 174.700 -0.036 0.000 1.040 22 T CA 2.044 64.136 62.100 -0.013 0.000 1.156 22 T CB -0.550 68.315 68.868 -0.006 0.000 0.863 22 T HN 0.572 nan 8.240 nan 0.000 0.430 23 E N 0.575 120.749 120.200 -0.043 0.000 2.150 23 E HA 0.014 4.364 4.350 -0.000 0.000 0.193 23 E C 2.162 178.695 176.600 -0.111 0.000 0.985 23 E CA 0.441 56.805 56.400 -0.061 0.000 0.814 23 E CB -0.261 29.413 29.700 -0.043 0.000 0.752 23 E HN 0.386 nan 8.360 nan 0.000 0.466 24 I N 0.797 121.277 120.570 -0.150 0.000 2.286 24 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 24 I C 2.077 177.934 176.117 -0.433 0.000 1.115 24 I CA 1.405 62.517 61.300 -0.312 0.000 1.392 24 I CB -0.897 36.894 38.000 -0.348 0.000 1.065 24 I HN 0.230 nan 8.210 nan 0.000 0.418 25 Q N 0.260 119.940 119.800 -0.200 0.000 2.124 25 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 25 Q C 2.470 178.471 176.000 0.002 0.000 0.977 25 Q CA 1.359 57.149 55.803 -0.022 0.000 0.850 25 Q CB -0.030 28.744 28.738 0.059 0.000 0.901 25 Q HN 0.332 nan 8.270 nan 0.000 0.429 26 V N 0.904 120.786 119.914 -0.052 0.000 2.255 26 V HA -0.341 3.779 4.120 -0.000 0.000 0.247 26 V C 2.270 178.308 176.094 -0.094 0.000 1.051 26 V CA 1.999 64.265 62.300 -0.057 0.000 1.018 26 V CB -1.111 30.669 31.823 -0.072 0.000 0.641 26 V HN 0.450 nan 8.190 nan 0.000 0.445 27 A N -0.474 122.256 122.820 -0.151 0.000 1.908 27 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 27 A C 2.060 179.629 177.584 -0.025 0.000 1.181 27 A CA 1.934 53.836 52.037 -0.225 0.000 0.627 27 A CB -0.714 18.222 19.000 -0.106 0.000 0.818 27 A HN 0.435 nan 8.150 nan 0.000 0.445 28 F N 0.373 120.367 119.950 0.074 0.000 2.065 28 F HA -0.115 4.412 4.527 0.000 0.000 0.298 28 F C 2.711 178.543 175.800 0.054 0.000 1.112 28 F CA 0.770 58.843 58.000 0.122 0.000 1.212 28 F CB -1.422 37.626 39.000 0.081 0.000 0.975 28 F HN 0.265 nan 8.300 nan 0.000 0.476 29 G N -0.731 108.189 108.800 0.201 0.000 2.476 29 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.218 29 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.218 29 G C 1.785 176.699 174.900 0.025 0.000 1.164 29 G CA 1.220 46.373 45.100 0.088 0.000 0.768 29 G HN 0.254 nan 8.290 nan 0.000 0.560 30 R N 0.082 120.529 120.500 -0.089 0.000 2.070 30 R HA -0.017 4.323 4.340 -0.000 0.000 0.233 30 R C 2.238 178.462 176.300 -0.127 0.000 1.137 30 R CA 1.496 57.474 56.100 -0.203 0.000 0.945 30 R CB -0.952 29.080 30.300 -0.447 0.000 0.845 30 R HN 0.317 nan 8.270 nan 0.000 0.430 31 F N 0.948 120.949 119.950 0.085 0.000 2.293 31 F HA 0.040 4.567 4.527 -0.000 0.000 0.300 31 F C 2.481 178.319 175.800 0.063 0.000 1.086 31 F CA 1.079 59.126 58.000 0.079 0.000 1.375 31 F CB -0.534 38.531 39.000 0.109 0.000 1.045 31 F HN 0.082 nan 8.300 nan 0.000 0.516 32 R N 0.714 121.348 120.500 0.223 0.000 2.073 32 R HA -0.153 4.187 4.340 -0.000 0.000 0.229 32 R C 2.085 178.438 176.300 0.088 0.000 1.120 32 R CA 1.415 57.590 56.100 0.126 0.000 0.967 32 R CB -0.514 29.838 30.300 0.086 0.000 0.862 32 R HN 0.243 nan 8.270 nan 0.000 0.436 33 Q N 0.423 120.265 119.800 0.071 0.000 2.172 33 Q HA 0.045 4.385 4.340 -0.000 0.000 0.200 33 Q C 1.827 177.864 176.000 0.062 0.000 0.964 33 Q CA 1.795 57.628 55.803 0.049 0.000 0.855 33 Q CB -0.316 28.440 28.738 0.030 0.000 0.918 33 Q HN 0.377 nan 8.270 nan 0.000 0.444 34 A N 0.541 123.413 122.820 0.086 0.000 1.927 34 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 34 A C 2.268 179.902 177.584 0.084 0.000 1.185 34 A CA 2.123 54.219 52.037 0.098 0.000 0.639 34 A CB -1.321 17.777 19.000 0.162 0.000 0.820 34 A HN 0.538 nan 8.150 nan 0.000 0.451 35 A N -0.086 122.782 122.820 0.080 0.000 1.849 35 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 35 A C 2.610 180.221 177.584 0.045 0.000 1.202 35 A CA 2.952 55.024 52.037 0.058 0.000 0.629 35 A CB -1.440 17.589 19.000 0.048 0.000 0.834 35 A HN 1.337 nan 8.150 nan 0.000 0.447 36 A N -0.826 122.018 122.820 0.040 0.000 1.884 36 A HA -0.024 4.296 4.320 -0.000 0.000 0.219 36 A C 2.524 180.130 177.584 0.037 0.000 1.197 36 A CA 2.555 54.611 52.037 0.031 0.000 0.637 36 A CB -1.660 17.355 19.000 0.024 0.000 0.827 36 A HN 0.984 nan 8.150 nan 0.000 0.450 37 G N -0.442 108.387 108.800 0.049 0.000 2.446 37 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 37 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 37 G C 1.571 176.503 174.900 0.052 0.000 1.168 37 G CA 1.119 46.255 45.100 0.061 0.000 0.771 37 G HN 0.453 nan 8.290 nan 0.000 0.551 38 L N 0.469 121.723 121.223 0.052 0.000 2.093 38 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 38 L C 3.183 180.077 176.870 0.040 0.000 1.085 38 L CA 0.884 55.753 54.840 0.049 0.000 0.755 38 L CB -0.418 41.672 42.059 0.052 0.000 0.904 38 L HN 0.189 nan 8.230 nan 0.000 0.435 39 S N 0.004 115.725 115.700 0.035 0.000 2.365 39 S HA -0.275 4.195 4.470 -0.000 0.000 0.221 39 S C 2.218 176.832 174.600 0.023 0.000 1.037 39 S CA 1.563 59.780 58.200 0.028 0.000 1.060 39 S CB -0.388 62.827 63.200 0.024 0.000 0.974 39 S HN 0.512 nan 8.310 nan 0.000 0.427 40 A N 1.404 124.234 122.820 0.018 0.000 1.927 40 A HA -0.099 4.221 4.320 -0.000 0.000 0.220 40 A C 2.337 179.928 177.584 0.012 0.000 1.185 40 A CA 2.173 54.212 52.037 0.003 0.000 0.639 40 A CB -1.233 17.764 19.000 -0.006 0.000 0.820 40 A HN 0.595 nan 8.150 nan 0.000 0.451 41 A N -1.199 121.636 122.820 0.026 0.000 1.908 41 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 41 A C 2.324 179.926 177.584 0.030 0.000 1.181 41 A CA 2.388 54.443 52.037 0.030 0.000 0.627 41 A CB -1.305 17.722 19.000 0.044 0.000 0.818 41 A HN 0.465 nan 8.150 nan 0.000 0.445 42 T N 0.310 114.883 114.554 0.031 0.000 2.708 42 T HA -0.002 4.348 4.350 -0.000 0.000 0.266 42 T C 2.251 176.969 174.700 0.029 0.000 1.037 42 T CA 1.604 63.722 62.100 0.031 0.000 1.146 42 T CB -0.528 68.358 68.868 0.029 0.000 0.865 42 T HN 0.612 nan 8.240 nan 0.000 0.435 43 A N 1.537 124.373 122.820 0.027 0.000 1.851 43 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 43 A C 2.343 179.949 177.584 0.037 0.000 1.195 43 A CA 1.432 53.487 52.037 0.030 0.000 0.622 43 A CB -1.061 17.955 19.000 0.027 0.000 0.831 43 A HN 0.461 nan 8.150 nan 0.000 0.444 44 L N -0.809 120.434 121.223 0.033 0.000 2.012 44 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 44 L C 2.835 179.729 176.870 0.040 0.000 1.073 44 L CA 1.914 56.780 54.840 0.043 0.000 0.748 44 L CB -1.007 41.072 42.059 0.034 0.000 0.891 44 L HN 0.385 nan 8.230 nan 0.000 0.431 45 T N -0.964 113.608 114.554 0.031 0.000 2.788 45 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 45 T C 2.117 176.836 174.700 0.032 0.000 1.044 45 T CA 1.702 63.819 62.100 0.028 0.000 1.139 45 T CB -0.205 68.680 68.868 0.029 0.000 0.867 45 T HN 0.547 nan 8.240 nan 0.000 0.454 46 S N 1.593 117.313 115.700 0.033 0.000 2.387 46 S HA 0.134 4.604 4.470 -0.000 0.000 0.226 46 S C 2.090 176.711 174.600 0.036 0.000 1.026 46 S CA 0.766 58.985 58.200 0.032 0.000 0.972 46 S CB -0.345 62.872 63.200 0.029 0.000 0.814 46 S HN 0.436 nan 8.310 nan 0.000 0.477 47 A N 0.837 123.683 122.820 0.043 0.000 2.276 47 A HA 0.728 5.048 4.320 -0.000 0.000 0.212 47 A C 2.070 179.687 177.584 0.056 0.000 1.230 47 A CA 0.749 52.817 52.037 0.051 0.000 0.844 47 A CB -1.074 17.962 19.000 0.060 0.000 0.860 47 A HN 0.778 nan 8.150 nan 0.000 0.486 48 A N 1.125 123.973 122.820 0.047 0.000 1.859 48 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 48 A C 1.778 179.389 177.584 0.045 0.000 1.209 48 A CA 2.101 54.165 52.037 0.045 0.000 0.639 48 A CB -0.600 18.420 19.000 0.034 0.000 0.835 48 A HN 0.494 nan 8.150 nan 0.000 0.450 49 D N -0.040 120.382 120.400 0.036 0.000 2.084 49 D HA -0.057 4.583 4.640 -0.000 0.000 0.194 49 D C 2.267 178.589 176.300 0.036 0.000 0.990 49 D CA 1.662 55.679 54.000 0.029 0.000 0.826 49 D CB -0.836 39.976 40.800 0.021 0.000 0.971 49 D HN 0.454 nan 8.370 nan 0.000 0.453 50 A N 0.986 123.834 122.820 0.047 0.000 1.892 50 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 50 A C 2.450 180.094 177.584 0.100 0.000 1.188 50 A CA 1.299 53.373 52.037 0.062 0.000 0.631 50 A CB -0.963 18.076 19.000 0.064 0.000 0.822 50 A HN 0.214 nan 8.150 nan 0.000 0.447 51 L N -0.772 120.520 121.223 0.115 0.000 2.017 51 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 51 L C 2.531 179.479 176.870 0.129 0.000 1.073 51 L CA 1.356 56.306 54.840 0.183 0.000 0.745 51 L CB -0.484 41.668 42.059 0.154 0.000 0.894 51 L HN 0.401 nan 8.230 nan 0.000 0.432 52 I N -0.804 119.799 120.570 0.056 0.000 2.163 52 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 52 I C 2.627 178.699 176.117 -0.076 0.000 1.081 52 I CA 1.393 62.694 61.300 0.001 0.000 1.353 52 I CB -0.374 37.628 38.000 0.004 0.000 1.054 52 I HN 0.200 nan 8.210 nan 0.000 0.407 53 S N 1.112 116.775 115.700 -0.061 0.000 2.368 53 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 53 S C 2.195 176.677 174.600 -0.196 0.000 1.030 53 S CA 1.263 59.402 58.200 -0.101 0.000 0.999 53 S CB -1.178 61.994 63.200 -0.047 0.000 0.844 53 S HN 0.616 nan 8.310 nan 0.000 0.459 54 G N 2.012 110.711 108.800 -0.168 0.000 2.491 54 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.218 54 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.218 54 G C 1.607 175.844 174.900 -1.106 0.000 1.180 54 G CA 1.267 46.123 45.100 -0.407 0.000 0.774 54 G HN 0.637 nan 8.290 nan 0.000 0.562 55 A N 1.334 123.630 122.820 -0.874 0.000 1.841 55 A HA 0.148 4.468 4.320 -0.000 0.000 0.216 55 A C 2.922 180.173 177.584 -0.556 0.000 1.199 55 A CA 3.024 54.654 52.037 -0.680 0.000 0.621 55 A CB -1.262 17.645 19.000 -0.156 0.000 0.835 55 A HN 1.136 nan 8.150 nan 0.000 0.445 56 A N -1.450 121.081 122.820 -0.480 0.000 1.915 56 A HA -0.335 3.985 4.320 -0.000 0.000 0.220 56 A C 2.151 179.142 177.584 -0.988 0.000 1.198 56 A CA 2.617 54.222 52.037 -0.720 0.000 0.647 56 A CB -0.695 17.990 19.000 -0.524 0.000 0.825 56 A HN 0.549 nan 8.150 nan 0.000 0.456 57 Q N -0.668 118.778 119.800 -0.589 0.000 2.124 57 Q HA -0.014 4.326 4.340 -0.000 0.000 0.202 57 Q C 2.161 177.957 176.000 -0.340 0.000 0.977 57 Q CA 1.947 57.537 55.803 -0.355 0.000 0.850 57 Q CB -0.684 27.932 28.738 -0.203 0.000 0.901 57 Q HN 0.625 nan 8.270 nan 0.000 0.429 58 A N -0.877 121.675 122.820 -0.447 0.000 1.902 58 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 58 A C 2.247 179.707 177.584 -0.206 0.000 1.181 58 A CA 1.682 53.540 52.037 -0.297 0.000 0.623 58 A CB -0.738 18.064 19.000 -0.329 0.000 0.818 58 A HN 0.252 nan 8.150 nan 0.000 0.443 59 V N -1.093 118.648 119.914 -0.288 0.000 2.270 59 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 59 V C 2.412 178.479 176.094 -0.045 0.000 1.043 59 V CA 1.829 64.054 62.300 -0.125 0.000 1.014 59 V CB -1.165 30.496 31.823 -0.271 0.000 0.645 59 V HN 0.642 nan 8.190 nan 0.000 0.447 60 Y N 1.217 121.424 120.300 -0.154 0.000 2.193 60 Y HA -0.192 4.358 4.550 -0.000 0.000 0.285 60 Y C 2.511 178.323 175.900 -0.146 0.000 1.166 60 Y CA 0.958 58.951 58.100 -0.179 0.000 1.181 60 Y CB -1.313 37.039 38.460 -0.179 0.000 0.976 60 Y HN 0.341 nan 8.280 nan 0.000 0.520 61 N N -0.711 117.991 118.700 0.003 0.000 2.106 61 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 61 N C 2.180 177.612 175.510 -0.130 0.000 1.029 61 N CA 1.469 54.487 53.050 -0.054 0.000 0.848 61 N CB -0.759 37.690 38.487 -0.063 0.000 1.007 61 N HN 0.230 nan 8.380 nan 0.000 0.423 62 S N -0.542 115.019 115.700 -0.231 0.000 2.399 62 S HA 0.006 4.476 4.470 -0.000 0.000 0.231 62 S C 0.047 174.221 174.600 -0.709 0.000 1.022 62 S CA 0.824 58.702 58.200 -0.537 0.000 0.983 62 S CB -0.087 62.637 63.200 -0.794 0.000 0.803 62 S HN 0.225 nan 8.310 nan 0.000 0.480 63 F N 1.165 121.071 119.950 -0.073 0.000 2.523 63 F HA 0.418 4.945 4.527 0.000 0.000 0.322 63 F C -1.937 173.666 175.800 -0.329 0.000 1.361 63 F CA -2.172 55.720 58.000 -0.180 0.000 1.151 63 F CB 1.286 40.072 39.000 -0.356 0.000 1.391 63 F HN 0.041 nan 8.300 nan 0.000 0.566 64 P HA -0.245 nan 4.420 nan 0.000 0.219 64 P C 1.641 178.882 177.300 -0.099 0.000 1.146 64 P CA 1.551 64.619 63.100 -0.054 0.000 0.808 64 P CB -0.270 31.427 31.700 -0.005 0.000 0.779 65 Y N 0.595 120.890 120.300 -0.009 0.000 2.298 65 Y HA -0.177 4.373 4.550 -0.000 0.000 0.287 65 Y C 2.014 177.790 175.900 -0.207 0.000 1.164 65 Y CA 1.596 59.640 58.100 -0.093 0.000 1.229 65 Y CB -2.566 35.861 38.460 -0.054 0.000 0.977 65 Y HN -0.013 nan 8.280 nan 0.000 0.538 66 T N -2.706 111.456 114.554 -0.653 0.000 3.051 66 T HA -0.118 4.232 4.350 -0.000 0.000 0.269 66 T C 1.400 175.883 174.700 -0.363 0.000 1.127 66 T CA 1.192 62.976 62.100 -0.526 0.000 1.107 66 T CB -0.891 67.523 68.868 -0.755 0.000 0.898 66 T HN 0.639 nan 8.240 nan 0.000 0.517 67 T N -1.647 112.699 114.554 -0.346 0.000 3.069 67 T HA 0.181 4.531 4.350 -0.000 0.000 0.252 67 T C 1.906 176.472 174.700 -0.223 0.000 1.053 67 T CA 0.219 62.109 62.100 -0.350 0.000 0.964 67 T CB -0.717 67.900 68.868 -0.420 0.000 1.005 67 T HN 0.720 nan 8.240 nan 0.000 0.532 68 C N -0.400 118.791 119.300 -0.183 0.000 2.937 68 C HA 0.549 5.009 4.460 -0.000 0.000 0.426 68 C C 1.126 176.034 174.990 -0.136 0.000 1.321 68 C CA -0.965 57.974 59.018 -0.132 0.000 2.082 68 C CB -1.021 26.665 27.740 -0.091 0.000 2.834 68 C HN 0.388 nan 8.230 nan 0.000 0.593 69 M N 3.141 122.601 119.600 -0.232 0.000 2.251 69 M HA 0.114 4.594 4.480 -0.000 0.000 0.343 69 M C 0.137 176.383 176.300 -0.090 0.000 1.245 69 M CA 0.945 56.081 55.300 -0.273 0.000 1.061 69 M CB 0.490 32.677 32.600 -0.689 0.000 1.723 69 M HN 0.426 nan 8.290 nan 0.000 0.449 70 Q N 1.883 121.682 119.800 -0.002 0.000 2.443 70 Q HA 0.534 4.874 4.340 -0.000 0.000 0.232 70 Q C 0.372 176.487 176.000 0.192 0.000 1.026 70 Q CA 0.344 56.191 55.803 0.072 0.000 0.924 70 Q CB 0.819 29.586 28.738 0.049 0.000 1.256 70 Q HN 0.958 nan 8.270 nan 0.000 0.519 71 G N 1.090 109.990 108.800 0.166 0.000 2.650 71 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.686 71 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.686 71 G C -2.433 172.586 174.900 0.198 0.000 1.205 71 G CA -0.619 44.595 45.100 0.191 0.000 0.781 71 G HN 0.419 nan 8.290 nan 0.000 0.648 72 P HA 0.038 nan 4.420 nan 0.000 0.231 72 P C 1.503 178.851 177.300 0.080 0.000 1.168 72 P CA 1.063 64.224 63.100 0.102 0.000 0.779 72 P CB 0.041 31.807 31.700 0.110 0.000 0.844 73 N N -1.246 117.454 118.700 0.002 0.000 2.515 73 N HA -0.102 4.638 4.740 -0.000 0.000 0.185 73 N C 0.066 175.500 175.510 -0.126 0.000 1.109 73 N CA 0.629 53.632 53.050 -0.078 0.000 0.903 73 N CB -0.652 37.730 38.487 -0.176 0.000 0.969 73 N HN 0.175 nan 8.380 nan 0.000 0.450 74 Y N -0.349 120.008 120.300 0.096 0.000 2.631 74 Y HA 0.655 5.205 4.550 -0.000 0.000 0.328 74 Y C 0.574 176.418 175.900 -0.093 0.000 1.118 74 Y CA -1.400 56.676 58.100 -0.040 0.000 1.206 74 Y CB 1.212 39.664 38.460 -0.012 0.000 1.337 74 Y HN -0.001 nan 8.280 nan 0.000 0.515 75 A N -0.085 122.728 122.820 -0.011 0.000 2.827 75 A HA 0.580 4.900 4.320 -0.000 0.000 0.300 75 A C 1.182 178.652 177.584 -0.190 0.000 1.237 75 A CA 0.305 52.269 52.037 -0.123 0.000 0.964 75 A CB -1.017 17.860 19.000 -0.205 0.000 1.143 75 A HN 0.769 nan 8.150 nan 0.000 0.554 76 A N 0.263 123.020 122.820 -0.105 0.000 2.066 76 A HA 0.173 4.493 4.320 -0.000 0.000 0.218 76 A C 0.910 178.434 177.584 -0.101 0.000 1.157 76 A CA 1.189 53.151 52.037 -0.126 0.000 0.670 76 A CB -0.247 18.703 19.000 -0.083 0.000 0.804 76 A HN 0.635 nan 8.150 nan 0.000 0.453 77 D N -2.915 117.445 120.400 -0.067 0.000 2.494 77 D HA 0.372 5.012 4.640 -0.000 0.000 0.259 77 D C 0.656 176.920 176.300 -0.059 0.000 1.109 77 D CA -0.622 53.347 54.000 -0.052 0.000 1.040 77 D CB 0.356 41.144 40.800 -0.021 0.000 1.175 77 D HN -0.087 nan 8.370 nan 0.000 0.584 78 Q N -0.292 119.482 119.800 -0.043 0.000 2.123 78 Q HA -0.091 4.249 4.340 -0.000 0.000 0.199 78 Q C 2.014 178.000 176.000 -0.025 0.000 0.966 78 Q CA 1.583 57.363 55.803 -0.038 0.000 0.845 78 Q CB -0.141 28.580 28.738 -0.028 0.000 0.907 78 Q HN 0.549 nan 8.270 nan 0.000 0.439 79 R N -0.729 119.762 120.500 -0.015 0.000 2.096 79 R HA -0.163 4.177 4.340 -0.000 0.000 0.240 79 R C 1.977 178.274 176.300 -0.006 0.000 1.139 79 R CA 1.832 57.928 56.100 -0.006 0.000 0.952 79 R CB -0.828 29.475 30.300 0.004 0.000 0.854 79 R HN 0.433 nan 8.270 nan 0.000 0.436 80 G N 0.622 109.418 108.800 -0.007 0.000 2.394 80 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.214 80 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.214 80 G C 1.429 176.324 174.900 -0.008 0.000 1.176 80 G CA 0.699 45.797 45.100 -0.003 0.000 0.786 80 G HN 0.246 nan 8.290 nan 0.000 0.533 81 K N 0.500 120.881 120.400 -0.031 0.000 2.127 81 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 81 K C 1.993 178.611 176.600 0.030 0.000 1.047 81 K CA 1.808 58.094 56.287 -0.002 0.000 0.927 81 K CB -0.091 32.375 32.500 -0.057 0.000 0.716 81 K HN 0.218 nan 8.250 nan 0.000 0.450 82 D N -0.470 119.930 120.400 -0.001 0.000 2.162 82 D HA -0.063 4.577 4.640 -0.000 0.000 0.205 82 D C 1.660 177.942 176.300 -0.030 0.000 0.964 82 D CA 0.695 54.687 54.000 -0.013 0.000 0.847 82 D CB 0.036 40.826 40.800 -0.018 0.000 0.988 82 D HN 0.086 nan 8.370 nan 0.000 0.480 83 K N 0.684 121.070 120.400 -0.024 0.000 2.044 83 K HA -0.139 4.181 4.320 -0.000 0.000 0.210 83 K C 2.292 178.877 176.600 -0.025 0.000 1.049 83 K CA 0.561 56.827 56.287 -0.034 0.000 0.927 83 K CB -0.951 31.542 32.500 -0.012 0.000 0.713 83 K HN 0.206 nan 8.250 nan 0.000 0.443 84 C N 0.927 120.230 119.300 0.005 0.000 2.413 84 C HA -0.094 4.366 4.460 -0.000 0.000 0.276 84 C C 2.913 177.883 174.990 -0.032 0.000 1.236 84 C CA 1.163 60.182 59.018 0.002 0.000 1.735 84 C CB -0.951 26.803 27.740 0.023 0.000 2.031 84 C HN 0.549 nan 8.230 nan 0.000 0.474 85 A N 0.228 123.024 122.820 -0.039 0.000 1.877 85 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 85 A C 2.352 179.874 177.584 -0.103 0.000 1.186 85 A CA 1.720 53.719 52.037 -0.063 0.000 0.620 85 A CB -0.870 18.103 19.000 -0.045 0.000 0.822 85 A HN 0.710 nan 8.150 nan 0.000 0.443 86 R N -0.232 120.171 120.500 -0.161 0.000 2.133 86 R HA -0.262 4.078 4.340 -0.000 0.000 0.245 86 R C 1.533 177.495 176.300 -0.564 0.000 1.137 86 R CA 2.407 58.285 56.100 -0.370 0.000 0.947 86 R CB -0.555 29.526 30.300 -0.364 0.000 0.865 86 R HN 0.511 nan 8.270 nan 0.000 0.437 87 D N 0.057 120.304 120.400 -0.255 0.000 2.117 87 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 87 D C 1.953 178.405 176.300 0.254 0.000 0.987 87 D CA 1.319 55.327 54.000 0.014 0.000 0.829 87 D CB -0.220 40.808 40.800 0.381 0.000 0.961 87 D HN 0.361 nan 8.370 nan 0.000 0.460 88 I N 0.867 121.549 120.570 0.188 0.000 2.315 88 I HA -0.142 4.028 4.170 -0.000 0.000 0.248 88 I C 2.501 178.731 176.117 0.188 0.000 1.117 88 I CA 1.154 62.584 61.300 0.216 0.000 1.404 88 I CB -0.499 37.531 38.000 0.051 0.000 1.071 88 I HN 0.021 nan 8.210 nan 0.000 0.419 89 G N 0.525 109.361 108.800 0.058 0.000 2.459 89 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 89 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 89 G C 1.473 176.479 174.900 0.177 0.000 1.183 89 G CA 0.712 45.848 45.100 0.060 0.000 0.776 89 G HN 0.201 nan 8.290 nan 0.000 0.552 90 Y N 0.197 120.528 120.300 0.051 0.000 2.114 90 Y HA -0.152 4.398 4.550 -0.000 0.000 0.282 90 Y C 2.676 178.541 175.900 -0.058 0.000 1.165 90 Y CA 0.588 58.669 58.100 -0.032 0.000 1.148 90 Y CB -1.385 37.038 38.460 -0.061 0.000 0.972 90 Y HN 0.289 nan 8.280 nan 0.000 0.504 91 Y N -0.879 119.536 120.300 0.193 0.000 2.081 91 Y HA -0.272 4.278 4.550 -0.000 0.000 0.280 91 Y C 2.547 178.493 175.900 0.076 0.000 1.163 91 Y CA 1.635 59.811 58.100 0.127 0.000 1.135 91 Y CB -0.943 37.605 38.460 0.147 0.000 0.970 91 Y HN 0.095 nan 8.280 nan 0.000 0.498 92 L N 0.407 121.765 121.223 0.225 0.000 2.046 92 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 92 L C 2.495 179.363 176.870 -0.003 0.000 1.077 92 L CA 1.746 56.658 54.840 0.120 0.000 0.747 92 L CB -0.692 41.431 42.059 0.107 0.000 0.896 92 L HN 0.111 nan 8.230 nan 0.000 0.432 93 R N -1.270 119.192 120.500 -0.062 0.000 2.081 93 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 93 R C 2.116 178.090 176.300 -0.544 0.000 1.131 93 R CA 1.740 57.657 56.100 -0.304 0.000 0.960 93 R CB -0.131 29.995 30.300 -0.289 0.000 0.856 93 R HN 0.305 nan 8.270 nan 0.000 0.436 94 M N 0.100 119.526 119.600 -0.291 0.000 2.159 94 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 94 M C 2.241 178.474 176.300 -0.112 0.000 1.063 94 M CA 1.157 56.362 55.300 -0.159 0.000 1.110 94 M CB -0.588 31.989 32.600 -0.040 0.000 1.374 94 M HN 0.086 nan 8.290 nan 0.000 0.411 95 V N 0.658 120.533 119.914 -0.066 0.000 2.427 95 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 95 V C 2.708 178.749 176.094 -0.089 0.000 1.051 95 V CA 2.201 64.478 62.300 -0.039 0.000 1.048 95 V CB -1.526 30.344 31.823 0.078 0.000 0.666 95 V HN 0.616 nan 8.190 nan 0.000 0.456 96 T N -2.244 112.253 114.554 -0.094 0.000 2.777 96 T HA -0.229 4.121 4.350 -0.000 0.000 0.266 96 T C 1.910 176.630 174.700 0.033 0.000 1.040 96 T CA 1.493 63.565 62.100 -0.046 0.000 1.141 96 T CB -0.559 68.276 68.868 -0.056 0.000 0.868 96 T HN 0.357 nan 8.240 nan 0.000 0.444 97 Y N 1.395 121.655 120.300 -0.067 0.000 2.165 97 Y HA -0.048 4.502 4.550 -0.000 0.000 0.286 97 Y C 3.244 179.040 175.900 -0.174 0.000 1.155 97 Y CA -0.457 57.597 58.100 -0.077 0.000 1.164 97 Y CB -1.512 36.934 38.460 -0.024 0.000 0.978 97 Y HN 0.363 nan 8.280 nan 0.000 0.513 98 C N -0.270 118.932 119.300 -0.164 0.000 2.432 98 C HA -0.180 4.280 4.460 -0.000 0.000 0.277 98 C C 2.924 177.621 174.990 -0.488 0.000 1.249 98 C CA 0.656 59.330 59.018 -0.573 0.000 1.725 98 C CB -1.491 25.451 27.740 -1.330 0.000 2.028 98 C HN 0.487 nan 8.230 nan 0.000 0.477 99 L N 0.403 121.451 121.223 -0.291 0.000 2.013 99 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 99 L C 2.451 179.330 176.870 0.015 0.000 1.073 99 L CA 1.717 56.554 54.840 -0.005 0.000 0.753 99 L CB -0.559 41.530 42.059 0.050 0.000 0.890 99 L HN 0.379 nan 8.230 nan 0.000 0.432 100 I N -0.375 120.202 120.570 0.011 0.000 2.202 100 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 100 I C 2.679 178.800 176.117 0.006 0.000 1.091 100 I CA 1.239 62.557 61.300 0.031 0.000 1.368 100 I CB -0.423 37.611 38.000 0.057 0.000 1.058 100 I HN 0.193 nan 8.210 nan 0.000 0.410 101 A N 0.178 122.980 122.820 -0.030 0.000 2.066 101 A HA 0.133 4.453 4.320 -0.000 0.000 0.218 101 A C 1.930 179.487 177.584 -0.045 0.000 1.157 101 A CA 1.084 53.091 52.037 -0.050 0.000 0.670 101 A CB -0.714 18.236 19.000 -0.083 0.000 0.804 101 A HN 0.620 nan 8.150 nan 0.000 0.453 102 G N -2.753 106.036 108.800 -0.018 0.000 2.136 102 G HA2 0.226 4.186 3.960 -0.000 0.000 0.242 102 G HA3 0.226 4.186 3.960 -0.000 0.000 0.242 102 G C 0.618 175.555 174.900 0.062 0.000 0.989 102 G CA 0.433 45.554 45.100 0.035 0.000 0.682 102 G HN 1.900 nan 8.290 nan 0.000 0.522 103 G N -2.464 106.347 108.800 0.019 0.000 2.559 103 G HA2 0.681 4.641 3.960 -0.000 0.000 0.291 103 G HA3 0.681 4.641 3.960 -0.000 0.000 0.291 103 G C 0.637 175.471 174.900 -0.110 0.000 1.424 103 G CA 0.877 45.995 45.100 0.029 0.000 0.786 103 G HN 1.241 nan 8.290 nan 0.000 0.485 104 T N -1.976 112.513 114.554 -0.109 0.000 3.072 104 T HA 0.149 4.499 4.350 -0.000 0.000 0.266 104 T C 2.453 177.040 174.700 -0.187 0.000 1.127 104 T CA 1.737 63.685 62.100 -0.253 0.000 1.107 104 T CB -0.321 68.212 68.868 -0.559 0.000 0.910 104 T HN 1.401 nan 8.240 nan 0.000 0.513 105 G N 3.207 111.913 108.800 -0.156 0.000 2.808 105 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.225 105 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.225 105 G C -0.506 174.252 174.900 -0.237 0.000 1.210 105 G CA 1.377 46.378 45.100 -0.165 0.000 0.777 105 G HN 0.488 nan 8.290 nan 0.000 0.640 106 P HA -0.063 nan 4.420 nan 0.000 0.216 106 P C 2.057 179.214 177.300 -0.238 0.000 1.150 106 P CA 1.296 64.189 63.100 -0.345 0.000 0.837 106 P CB -0.128 31.532 31.700 -0.066 0.000 0.786 107 M N -0.734 118.806 119.600 -0.099 0.000 2.156 107 M HA -0.139 4.341 4.480 -0.000 0.000 0.264 107 M C 1.226 177.516 176.300 -0.017 0.000 1.067 107 M CA 1.795 57.083 55.300 -0.019 0.000 1.131 107 M CB -0.453 32.169 32.600 0.037 0.000 1.368 107 M HN -0.177 nan 8.290 nan 0.000 0.416 108 D N 0.239 120.628 120.400 -0.019 0.000 2.149 108 D HA -0.211 4.429 4.640 -0.000 0.000 0.198 108 D C 1.715 177.966 176.300 -0.082 0.000 0.990 108 D CA 1.411 55.411 54.000 0.001 0.000 0.839 108 D CB -0.142 40.660 40.800 0.003 0.000 0.948 108 D HN 0.554 nan 8.370 nan 0.000 0.460 109 E N -1.378 118.689 120.200 -0.221 0.000 2.216 109 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 109 E C 1.378 177.891 176.600 -0.146 0.000 0.973 109 E CA 0.123 56.369 56.400 -0.257 0.000 0.851 109 E CB 0.273 29.706 29.700 -0.445 0.000 0.804 109 E HN 0.219 nan 8.360 nan 0.000 0.477 110 Y N -0.360 119.912 120.300 -0.046 0.000 2.448 110 Y HA 0.116 4.666 4.550 -0.000 0.000 0.289 110 Y C 1.827 177.661 175.900 -0.110 0.000 1.114 110 Y CA 0.374 58.429 58.100 -0.075 0.000 1.235 110 Y CB 0.028 38.450 38.460 -0.063 0.000 1.045 110 Y HN 0.076 nan 8.280 nan 0.000 0.554 111 L N -2.045 119.190 121.223 0.019 0.000 2.638 111 L HA 0.208 4.548 4.340 -0.000 0.000 0.195 111 L C 1.695 178.524 176.870 -0.067 0.000 1.065 111 L CA 0.483 55.272 54.840 -0.085 0.000 0.859 111 L CB -0.191 41.742 42.059 -0.211 0.000 1.269 111 L HN -0.088 nan 8.230 nan 0.000 0.484 112 I N 1.390 121.943 120.570 -0.030 0.000 2.193 112 I HA -0.072 4.098 4.170 -0.000 0.000 0.240 112 I C 1.351 177.462 176.117 -0.010 0.000 1.084 112 I CA 0.803 62.098 61.300 -0.008 0.000 1.365 112 I CB -0.268 37.753 38.000 0.035 0.000 1.064 112 I HN 0.246 nan 8.210 nan 0.000 0.410 113 A N 0.733 123.548 122.820 -0.007 0.000 2.515 113 A HA 0.398 4.718 4.320 -0.000 0.000 0.263 113 A C 1.257 178.839 177.584 -0.003 0.000 1.096 113 A CA 0.663 52.697 52.037 -0.006 0.000 0.769 113 A CB -0.766 18.229 19.000 -0.008 0.000 1.040 113 A HN 0.772 nan 8.150 nan 0.000 0.505 114 G N 2.077 110.876 108.800 -0.001 0.000 2.232 114 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.226 114 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.226 114 G C 0.947 175.851 174.900 0.007 0.000 0.996 114 G CA 0.548 45.651 45.100 0.006 0.000 0.626 114 G HN 0.982 nan 8.290 nan 0.000 0.509 115 I N 2.056 122.622 120.570 -0.007 0.000 2.163 115 I HA -0.037 4.133 4.170 -0.000 0.000 0.243 115 I C 2.259 178.374 176.117 -0.003 0.000 1.085 115 I CA 2.632 63.924 61.300 -0.013 0.000 1.347 115 I CB -0.223 37.760 38.000 -0.028 0.000 1.044 115 I HN 0.247 nan 8.210 nan 0.000 0.408 116 D N 0.257 120.653 120.400 -0.006 0.000 2.133 116 D HA -0.230 4.410 4.640 -0.000 0.000 0.195 116 D C 2.158 178.461 176.300 0.005 0.000 0.997 116 D CA 1.447 55.442 54.000 -0.008 0.000 0.840 116 D CB -0.184 40.609 40.800 -0.012 0.000 0.947 116 D HN 0.477 nan 8.370 nan 0.000 0.452 117 E N -0.121 120.088 120.200 0.015 0.000 2.072 117 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 117 E C 2.297 178.936 176.600 0.066 0.000 0.985 117 E CA 0.345 56.761 56.400 0.027 0.000 0.801 117 E CB 0.062 29.777 29.700 0.025 0.000 0.750 117 E HN 0.029 nan 8.360 nan 0.000 0.452 118 V N 1.887 121.859 119.914 0.096 0.000 2.233 118 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 118 V C 1.762 177.976 176.094 0.200 0.000 1.050 118 V CA 1.960 64.376 62.300 0.195 0.000 1.010 118 V CB -0.581 31.316 31.823 0.124 0.000 0.637 118 V HN 0.306 nan 8.190 nan 0.000 0.444 119 N N -0.208 118.547 118.700 0.092 0.000 2.149 119 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 119 N C 1.927 177.460 175.510 0.039 0.000 1.019 119 N CA 1.290 54.377 53.050 0.061 0.000 0.857 119 N CB -0.433 38.050 38.487 -0.008 0.000 0.997 119 N HN 0.414 nan 8.380 nan 0.000 0.426 120 R N 0.430 120.942 120.500 0.020 0.000 2.057 120 R HA -0.002 4.338 4.340 -0.000 0.000 0.229 120 R C 1.780 178.067 176.300 -0.022 0.000 1.136 120 R CA 1.434 57.527 56.100 -0.012 0.000 0.952 120 R CB -0.441 29.848 30.300 -0.019 0.000 0.848 120 R HN 0.147 nan 8.270 nan 0.000 0.430 121 T N 0.466 115.005 114.554 -0.026 0.000 2.665 121 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 121 T C 1.195 175.738 174.700 -0.262 0.000 1.035 121 T CA 1.571 63.578 62.100 -0.155 0.000 1.151 121 T CB -0.217 68.528 68.868 -0.204 0.000 0.862 121 T HN 0.177 nan 8.240 nan 0.000 0.438 122 F N 0.773 120.719 119.950 -0.007 0.000 2.693 122 F HA 0.286 4.813 4.527 0.000 0.000 0.303 122 F C 0.824 176.611 175.800 -0.021 0.000 1.097 122 F CA -0.321 57.679 58.000 0.000 0.000 1.330 122 F CB -0.251 38.764 39.000 0.026 0.000 1.067 122 F HN 0.089 nan 8.300 nan 0.000 0.565 123 E N 1.158 121.400 120.200 0.070 0.000 2.252 123 E HA -0.218 4.132 4.350 -0.000 0.000 0.218 123 E C -0.781 175.784 176.600 -0.058 0.000 1.253 123 E CA 0.005 56.396 56.400 -0.015 0.000 0.705 123 E CB -1.556 28.122 29.700 -0.035 0.000 1.172 123 E HN 0.360 nan 8.360 nan 0.000 0.369 124 L N 0.315 121.510 121.223 -0.046 0.000 2.322 124 L HA 0.413 4.753 4.340 -0.000 0.000 0.279 124 L C 0.645 177.204 176.870 -0.518 0.000 1.036 124 L CA -0.626 54.121 54.840 -0.155 0.000 0.807 124 L CB 1.781 43.963 42.059 0.204 0.000 1.226 124 L HN 0.018 nan 8.230 nan 0.000 0.433 125 S N 2.472 117.326 115.700 -1.411 0.000 2.499 125 S HA 0.352 4.822 4.470 -0.000 0.000 0.279 125 S C -1.717 172.512 174.600 -0.619 0.000 1.219 125 S CA -1.419 56.087 58.200 -1.157 0.000 1.062 125 S CB 1.303 63.466 63.200 -1.729 0.000 0.978 125 S HN 0.364 nan 8.310 nan 0.000 0.489 126 P HA -0.052 nan 4.420 nan 0.000 0.218 126 P C 1.333 178.607 177.300 -0.043 0.000 1.148 126 P CA 0.956 64.031 63.100 -0.041 0.000 0.822 126 P CB 0.049 31.719 31.700 -0.050 0.000 0.784 127 S N -1.734 113.857 115.700 -0.181 0.000 2.419 127 S HA -0.160 4.310 4.470 -0.000 0.000 0.235 127 S C 1.436 176.025 174.600 -0.018 0.000 1.019 127 S CA 0.924 59.084 58.200 -0.068 0.000 0.982 127 S CB -0.836 62.333 63.200 -0.053 0.000 0.789 127 S HN 0.244 nan 8.310 nan 0.000 0.490 128 W N 0.672 121.752 121.300 -0.367 0.000 2.407 128 W HA 0.100 4.760 4.660 -0.000 0.000 0.305 128 W C 1.943 178.288 176.519 -0.290 0.000 1.196 128 W CA -0.082 56.978 57.345 -0.475 0.000 1.311 128 W CB -1.629 27.465 29.460 -0.609 0.000 1.135 128 W HN 0.381 nan 8.180 nan 0.000 0.514 129 Y N 0.249 120.594 120.300 0.075 0.000 2.242 129 Y HA -0.150 4.400 4.550 -0.000 0.000 0.291 129 Y C 2.482 178.309 175.900 -0.121 0.000 1.137 129 Y CA 1.297 59.328 58.100 -0.114 0.000 1.181 129 Y CB -1.201 37.104 38.460 -0.258 0.000 0.989 129 Y HN -0.185 nan 8.280 nan 0.000 0.527 130 I N -0.071 120.563 120.570 0.107 0.000 2.264 130 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 130 I C 2.424 178.607 176.117 0.110 0.000 1.111 130 I CA 1.705 63.058 61.300 0.088 0.000 1.382 130 I CB -0.187 37.873 38.000 0.100 0.000 1.060 130 I HN 0.196 nan 8.210 nan 0.000 0.418 131 E N 1.295 121.592 120.200 0.163 0.000 2.072 131 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 131 E C 2.115 178.778 176.600 0.105 0.000 0.982 131 E CA 1.487 57.991 56.400 0.172 0.000 0.803 131 E CB -0.150 29.731 29.700 0.302 0.000 0.755 131 E HN 0.396 nan 8.360 nan 0.000 0.453 132 A N 0.570 123.415 122.820 0.043 0.000 1.908 132 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 132 A C 2.283 179.919 177.584 0.087 0.000 1.181 132 A CA 1.579 53.620 52.037 0.007 0.000 0.627 132 A CB -0.769 18.191 19.000 -0.067 0.000 0.818 132 A HN 0.347 nan 8.150 nan 0.000 0.445 133 L N -0.989 120.269 121.223 0.057 0.000 2.056 133 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 133 L C 2.551 179.489 176.870 0.114 0.000 1.078 133 L CA 1.554 56.446 54.840 0.086 0.000 0.749 133 L CB -0.429 41.665 42.059 0.058 0.000 0.901 133 L HN 0.313 nan 8.230 nan 0.000 0.433 134 K N -0.735 119.728 120.400 0.106 0.000 2.103 134 K HA -0.239 4.081 4.320 -0.000 0.000 0.207 134 K C 2.138 178.789 176.600 0.084 0.000 1.048 134 K CA 1.691 58.032 56.287 0.090 0.000 0.930 134 K CB -0.242 32.309 32.500 0.085 0.000 0.716 134 K HN 0.209 nan 8.250 nan 0.000 0.444 135 Y N 1.495 121.794 120.300 -0.002 0.000 2.163 135 Y HA -0.157 4.393 4.550 -0.000 0.000 0.288 135 Y C 1.823 177.712 175.900 -0.018 0.000 1.136 135 Y CA 1.294 59.380 58.100 -0.022 0.000 1.147 135 Y CB -0.125 38.315 38.460 -0.033 0.000 0.987 135 Y HN -0.080 nan 8.280 nan 0.000 0.509 136 I N 0.415 121.089 120.570 0.172 0.000 2.194 136 I HA -0.393 3.777 4.170 -0.000 0.000 0.246 136 I C 2.362 178.478 176.117 -0.000 0.000 1.093 136 I CA 1.787 63.151 61.300 0.105 0.000 1.355 136 I CB -0.506 37.612 38.000 0.197 0.000 1.046 136 I HN 0.219 nan 8.210 nan 0.000 0.413 137 K N 0.901 121.312 120.400 0.019 0.000 2.009 137 K HA -0.191 4.129 4.320 -0.000 0.000 0.210 137 K C 2.244 178.605 176.600 -0.397 0.000 1.049 137 K CA 1.774 58.031 56.287 -0.051 0.000 0.929 137 K CB -0.331 32.184 32.500 0.025 0.000 0.714 137 K HN 0.345 nan 8.250 nan 0.000 0.440 138 A N 1.130 123.761 122.820 -0.315 0.000 2.070 138 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 138 A C 1.345 178.652 177.584 -0.461 0.000 1.159 138 A CA 1.387 53.215 52.037 -0.348 0.000 0.656 138 A CB -0.101 18.735 19.000 -0.273 0.000 0.800 138 A HN 0.299 nan 8.150 nan 0.000 0.453 139 N N -1.444 116.923 118.700 -0.555 0.000 2.170 139 N HA 0.030 4.770 4.740 -0.000 0.000 0.222 139 N C 0.788 176.133 175.510 -0.274 0.000 1.218 139 N CA 0.633 53.409 53.050 -0.457 0.000 0.889 139 N CB 0.161 38.243 38.487 -0.675 0.000 1.083 139 N HN 0.820 nan 8.380 nan 0.000 0.520 140 H N -0.078 118.937 119.070 -0.092 0.000 2.462 140 H HA 0.179 4.735 4.556 -0.000 0.000 0.292 140 H C 1.414 176.728 175.328 -0.022 0.000 1.049 140 H CA 1.088 57.117 56.048 -0.031 0.000 1.334 140 H CB -0.564 29.198 29.762 0.001 0.000 1.404 140 H HN 0.081 nan 8.280 nan 0.000 0.544 141 G N 0.476 109.308 108.800 0.054 0.000 2.221 141 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.265 141 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.265 141 G C -0.143 174.864 174.900 0.177 0.000 1.041 141 G CA 0.460 45.609 45.100 0.082 0.000 0.807 141 G HN 0.467 nan 8.290 nan 0.000 0.502 142 L N -0.452 120.989 121.223 0.364 0.000 2.399 142 L HA 0.784 5.124 4.340 -0.000 0.000 0.265 142 L C 0.812 177.754 176.870 0.120 0.000 1.089 142 L CA -0.341 54.592 54.840 0.156 0.000 0.802 142 L CB 1.523 43.575 42.059 -0.012 0.000 1.180 142 L HN 0.347 nan 8.230 nan 0.000 0.454 143 A N 0.508 123.364 122.820 0.059 0.000 2.386 143 A HA 0.838 5.158 4.320 -0.000 0.000 0.308 143 A C 0.254 177.854 177.584 0.027 0.000 1.128 143 A CA 0.065 52.128 52.037 0.043 0.000 0.789 143 A CB 1.126 20.145 19.000 0.031 0.000 1.325 143 A HN 0.950 nan 8.150 nan 0.000 0.437 144 G N 0.778 109.591 108.800 0.022 0.000 2.578 144 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.275 144 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.275 144 G C 0.372 175.276 174.900 0.007 0.000 1.271 144 G CA 0.867 45.975 45.100 0.013 0.000 0.941 144 G HN 0.776 nan 8.290 nan 0.000 0.564 145 D N 0.341 120.743 120.400 0.004 0.000 2.133 145 D HA 0.005 4.645 4.640 -0.000 0.000 0.195 145 D C 2.800 179.095 176.300 -0.008 0.000 0.997 145 D CA 2.610 56.609 54.000 -0.002 0.000 0.840 145 D CB -0.835 39.967 40.800 0.003 0.000 0.947 145 D HN 0.895 nan 8.370 nan 0.000 0.452 146 A N 1.125 123.942 122.820 -0.005 0.000 1.873 146 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 146 A C 2.348 179.898 177.584 -0.057 0.000 1.193 146 A CA 2.922 54.948 52.037 -0.019 0.000 0.629 146 A CB -1.062 17.929 19.000 -0.014 0.000 0.826 146 A HN 0.267 nan 8.150 nan 0.000 0.447 147 A N -0.338 122.453 122.820 -0.048 0.000 1.851 147 A HA 0.105 4.425 4.320 -0.000 0.000 0.216 147 A C 2.585 180.149 177.584 -0.033 0.000 1.195 147 A CA 2.644 54.651 52.037 -0.051 0.000 0.622 147 A CB -1.301 17.734 19.000 0.059 0.000 0.831 147 A HN 1.287 nan 8.150 nan 0.000 0.444 148 A N -0.794 122.016 122.820 -0.017 0.000 1.948 148 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 148 A C 2.051 179.592 177.584 -0.072 0.000 1.177 148 A CA 1.981 54.002 52.037 -0.027 0.000 0.636 148 A CB -0.540 18.447 19.000 -0.023 0.000 0.815 148 A HN 0.693 nan 8.150 nan 0.000 0.449 149 E N -0.558 119.595 120.200 -0.078 0.000 2.046 149 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 149 E C 2.283 178.800 176.600 -0.138 0.000 0.982 149 E CA 0.785 57.106 56.400 -0.131 0.000 0.800 149 E CB -0.206 29.474 29.700 -0.033 0.000 0.756 149 E HN 0.552 nan 8.360 nan 0.000 0.449 150 A N 1.338 124.137 122.820 -0.035 0.000 1.902 150 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 150 A C 1.872 179.481 177.584 0.042 0.000 1.181 150 A CA 1.648 53.708 52.037 0.037 0.000 0.623 150 A CB -0.587 18.323 19.000 -0.150 0.000 0.818 150 A HN 0.220 nan 8.150 nan 0.000 0.443 151 N N 0.295 118.991 118.700 -0.006 0.000 2.188 151 N HA -0.135 4.605 4.740 -0.000 0.000 0.184 151 N C 2.066 177.581 175.510 0.009 0.000 1.018 151 N CA 1.659 54.744 53.050 0.058 0.000 0.858 151 N CB -0.484 38.046 38.487 0.073 0.000 0.989 151 N HN 0.626 nan 8.380 nan 0.000 0.426 152 S N -0.149 115.480 115.700 -0.118 0.000 2.383 152 S HA -0.177 4.293 4.470 -0.000 0.000 0.229 152 S C 1.794 176.296 174.600 -0.162 0.000 1.030 152 S CA 0.967 59.043 58.200 -0.207 0.000 1.002 152 S CB -0.489 62.480 63.200 -0.385 0.000 0.829 152 S HN 0.337 nan 8.310 nan 0.000 0.467 153 Y N 0.807 121.146 120.300 0.064 0.000 2.269 153 Y HA 0.285 4.835 4.550 -0.000 0.000 0.294 153 Y C 2.369 178.375 175.900 0.177 0.000 1.120 153 Y CA -0.033 58.123 58.100 0.094 0.000 1.159 153 Y CB -0.761 37.720 38.460 0.036 0.000 1.024 153 Y HN 0.194 nan 8.280 nan 0.000 0.532 154 L N 0.467 121.863 121.223 0.289 0.000 2.043 154 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 154 L C 1.757 178.750 176.870 0.205 0.000 1.075 154 L CA 1.780 56.763 54.840 0.237 0.000 0.752 154 L CB -1.168 41.010 42.059 0.199 0.000 0.891 154 L HN 0.243 nan 8.230 nan 0.000 0.432 155 D N -2.217 118.286 120.400 0.171 0.000 2.183 155 D HA -0.219 4.421 4.640 -0.000 0.000 0.203 155 D C 2.089 178.492 176.300 0.172 0.000 0.969 155 D CA 0.853 54.936 54.000 0.138 0.000 0.842 155 D CB -0.038 40.819 40.800 0.094 0.000 0.957 155 D HN 0.374 nan 8.370 nan 0.000 0.484 156 Y N 1.867 122.222 120.300 0.091 0.000 2.163 156 Y HA -0.174 4.376 4.550 -0.000 0.000 0.288 156 Y C 2.341 178.313 175.900 0.120 0.000 1.136 156 Y CA 1.830 59.990 58.100 0.099 0.000 1.147 156 Y CB -0.326 38.213 38.460 0.132 0.000 0.987 156 Y HN -0.057 nan 8.280 nan 0.000 0.509 157 A N 0.741 123.742 122.820 0.301 0.000 1.903 157 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 157 A C 2.259 179.912 177.584 0.115 0.000 1.191 157 A CA 2.399 54.576 52.037 0.234 0.000 0.638 157 A CB -1.346 17.876 19.000 0.370 0.000 0.823 157 A HN 0.616 nan 8.150 nan 0.000 0.451 158 I N -0.088 120.544 120.570 0.104 0.000 2.208 158 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 158 I C 2.240 178.366 176.117 0.015 0.000 1.097 158 I CA 1.314 62.649 61.300 0.059 0.000 1.363 158 I CB -0.444 37.597 38.000 0.068 0.000 1.051 158 I HN 0.370 nan 8.210 nan 0.000 0.413 159 N N 0.795 119.483 118.700 -0.020 0.000 2.309 159 N HA -0.083 4.657 4.740 -0.000 0.000 0.182 159 N C 1.844 177.287 175.510 -0.111 0.000 1.018 159 N CA 1.394 54.404 53.050 -0.066 0.000 0.876 159 N CB -0.001 38.431 38.487 -0.093 0.000 0.972 159 N HN 0.352 nan 8.380 nan 0.000 0.434 160 A N 0.354 123.079 122.820 -0.158 0.000 2.066 160 A HA 0.076 4.396 4.320 -0.000 0.000 0.218 160 A C 1.182 178.732 177.584 -0.056 0.000 1.157 160 A CA 0.522 52.471 52.037 -0.147 0.000 0.670 160 A CB 0.004 18.899 19.000 -0.175 0.000 0.804 160 A HN 0.170 nan 8.150 nan 0.000 0.453 161 L N 0.796 122.007 121.223 -0.020 0.000 2.504 161 L HA 0.346 4.686 4.340 -0.000 0.000 0.249 161 L C -0.039 176.827 176.870 -0.006 0.000 1.120 161 L CA -0.277 54.562 54.840 -0.002 0.000 0.997 161 L CB 0.898 42.971 42.059 0.024 0.000 1.349 161 L HN 0.143 nan 8.230 nan 0.000 0.439 162 S N 0.000 115.690 115.700 -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 58.197 58.200 -0.005 0.000 1.107 162 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517