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_I 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 -0.096 0.000 1.140 1 M CA 0.000 55.240 55.300 -0.100 0.000 0.988 1 M CB 0.000 32.534 32.600 -0.110 0.000 1.302 2 K N 2.617 122.971 120.400 -0.076 0.000 2.355 2 K HA -0.102 4.218 4.320 -0.000 0.000 0.238 2 K C -0.551 176.002 176.600 -0.078 0.000 1.303 2 K CA 1.639 57.886 56.287 -0.068 0.000 1.264 2 K CB -0.326 32.141 32.500 -0.055 0.000 0.752 2 K HN 0.574 nan 8.250 nan 0.000 0.542 3 T N 1.660 116.171 114.554 -0.073 0.000 2.923 3 T HA 0.397 4.747 4.350 -0.000 0.000 0.311 3 T C -2.153 172.502 174.700 -0.076 0.000 1.183 3 T CA -1.874 60.182 62.100 -0.074 0.000 1.020 3 T CB 1.897 70.716 68.868 -0.082 0.000 1.165 3 T HN 0.081 nan 8.240 nan 0.000 0.482 4 P HA -0.116 nan 4.420 nan 0.000 0.215 4 P C 1.813 179.045 177.300 -0.113 0.000 1.163 4 P CA 1.179 64.219 63.100 -0.100 0.000 0.894 4 P CB -0.054 31.568 31.700 -0.130 0.000 0.791 5 L N -1.171 119.969 121.223 -0.138 0.000 2.012 5 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 5 L C 2.633 179.457 176.870 -0.077 0.000 1.073 5 L CA 2.568 57.337 54.840 -0.119 0.000 0.748 5 L CB -1.994 39.994 42.059 -0.118 0.000 0.891 5 L HN 0.180 nan 8.230 nan 0.000 0.431 6 T N -4.314 110.198 114.554 -0.069 0.000 2.942 6 T HA -0.149 4.201 4.350 -0.000 0.000 0.265 6 T C 1.491 176.159 174.700 -0.054 0.000 1.062 6 T CA 1.137 63.203 62.100 -0.057 0.000 1.139 6 T CB -0.228 68.606 68.868 -0.056 0.000 0.883 6 T HN 0.136 nan 8.240 nan 0.000 0.468 7 D N 1.881 122.247 120.400 -0.056 0.000 2.104 7 D HA 0.036 4.676 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 1.505 55.476 54.000 -0.048 0.000 0.830 7 D CB -0.573 40.199 40.800 -0.047 0.000 0.959 7 D HN 0.528 nan 8.370 nan 0.000 0.452 8 A N -0.115 122.674 122.820 -0.053 0.000 1.845 8 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 8 A C 2.535 180.094 177.584 -0.042 0.000 1.195 8 A CA 1.718 53.726 52.037 -0.048 0.000 0.616 8 A CB -1.022 17.942 19.000 -0.060 0.000 0.832 8 A HN 0.167 nan 8.150 nan 0.000 0.443 9 V N -0.358 119.528 119.914 -0.045 0.000 2.282 9 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 9 V C 2.829 178.897 176.094 -0.044 0.000 1.057 9 V CA 2.466 64.740 62.300 -0.043 0.000 1.032 9 V CB -0.910 30.887 31.823 -0.043 0.000 0.645 9 V HN 0.592 nan 8.190 nan 0.000 0.447 10 S N -0.431 115.244 115.700 -0.042 0.000 2.374 10 S HA -0.227 4.243 4.470 -0.000 0.000 0.227 10 S C 2.067 176.647 174.600 -0.034 0.000 1.037 10 S CA 2.196 60.373 58.200 -0.039 0.000 1.024 10 S CB -0.383 62.795 63.200 -0.037 0.000 0.861 10 S HN 0.821 nan 8.310 nan 0.000 0.456 11 T N 1.869 116.404 114.554 -0.031 0.000 2.777 11 T HA 0.029 4.379 4.350 -0.000 0.000 0.266 11 T C 2.070 176.755 174.700 -0.025 0.000 1.040 11 T CA 1.121 63.207 62.100 -0.025 0.000 1.141 11 T CB -0.627 68.229 68.868 -0.020 0.000 0.868 11 T HN 0.435 nan 8.240 nan 0.000 0.444 12 A N 2.060 124.863 122.820 -0.029 0.000 1.865 12 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 12 A C 2.174 179.731 177.584 -0.044 0.000 1.191 12 A CA 2.103 54.123 52.037 -0.029 0.000 0.623 12 A CB -1.013 17.969 19.000 -0.030 0.000 0.826 12 A HN 0.476 nan 8.150 nan 0.000 0.444 13 D N -0.181 120.186 120.400 -0.055 0.000 2.117 13 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 13 D C 2.292 178.562 176.300 -0.049 0.000 0.987 13 D CA 1.959 55.919 54.000 -0.065 0.000 0.829 13 D CB -0.115 40.646 40.800 -0.065 0.000 0.961 13 D HN 0.482 nan 8.370 nan 0.000 0.460 14 S N -0.829 114.848 115.700 -0.037 0.000 2.447 14 S HA -0.168 4.302 4.470 -0.000 0.000 0.233 14 S C 1.619 176.205 174.600 -0.023 0.000 1.006 14 S CA 0.723 58.906 58.200 -0.029 0.000 0.957 14 S CB -0.390 62.796 63.200 -0.023 0.000 0.773 14 S HN 0.344 nan 8.310 nan 0.000 0.507 15 Q N 0.584 120.371 119.800 -0.022 0.000 2.280 15 Q HA 0.414 4.754 4.340 -0.000 0.000 0.201 15 Q C 1.125 177.116 176.000 -0.015 0.000 0.890 15 Q CA 0.220 56.015 55.803 -0.013 0.000 0.947 15 Q CB 0.213 28.948 28.738 -0.006 0.000 1.081 15 Q HN 0.672 nan 8.270 nan 0.000 0.502 16 G N 2.183 110.964 108.800 -0.032 0.000 2.225 16 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.267 16 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.267 16 G C -0.238 174.637 174.900 -0.042 0.000 1.024 16 G CA 0.479 45.552 45.100 -0.045 0.000 0.784 16 G HN 0.389 nan 8.290 nan 0.000 0.507 17 R N -1.259 119.221 120.500 -0.033 0.000 2.711 17 R HA 0.739 5.079 4.340 -0.000 0.000 0.284 17 R C -0.088 176.211 176.300 -0.001 0.000 0.968 17 R CA -1.231 54.885 56.100 0.026 0.000 0.924 17 R CB 1.201 31.541 30.300 0.066 0.000 1.162 17 R HN -0.018 nan 8.270 nan 0.000 0.465 18 F N 1.285 121.228 119.950 -0.012 0.000 2.586 18 F HA 0.038 4.565 4.527 0.000 0.000 0.344 18 F C 0.927 176.716 175.800 -0.018 0.000 1.188 18 F CA -0.001 57.991 58.000 -0.014 0.000 1.359 18 F CB 0.316 39.308 39.000 -0.012 0.000 1.129 18 F HN 0.232 nan 8.300 nan 0.000 0.609 19 L N 2.119 123.448 121.223 0.176 0.000 2.416 19 L HA 0.217 4.557 4.340 -0.000 0.000 0.272 19 L C 0.482 177.397 176.870 0.074 0.000 1.161 19 L CA -0.150 54.739 54.840 0.082 0.000 0.845 19 L CB 0.394 42.479 42.059 0.043 0.000 1.119 19 L HN 0.748 nan 8.230 nan 0.000 0.464 20 S N 0.265 115.987 115.700 0.037 0.000 2.776 20 S HA 0.295 4.765 4.470 -0.000 0.000 0.306 20 S C 1.098 175.695 174.600 -0.006 0.000 1.114 20 S CA -0.035 58.177 58.200 0.019 0.000 0.973 20 S CB 1.383 64.597 63.200 0.022 0.000 1.250 20 S HN 0.658 nan 8.310 nan 0.000 0.549 21 S N -0.035 115.663 115.700 -0.004 0.000 2.442 21 S HA -0.089 4.381 4.470 -0.000 0.000 0.236 21 S C 1.610 176.202 174.600 -0.014 0.000 1.007 21 S CA 1.565 59.759 58.200 -0.010 0.000 0.965 21 S CB -1.560 61.649 63.200 0.015 0.000 0.773 21 S HN 0.757 nan 8.310 nan 0.000 0.504 22 T N 2.559 117.110 114.554 -0.005 0.000 2.622 22 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 22 T C 1.680 176.364 174.700 -0.026 0.000 1.047 22 T CA 2.027 64.124 62.100 -0.005 0.000 1.159 22 T CB -0.557 68.311 68.868 -0.002 0.000 0.863 22 T HN 0.567 nan 8.240 nan 0.000 0.422 23 E N 0.660 120.839 120.200 -0.036 0.000 2.110 23 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 23 E C 2.221 178.756 176.600 -0.108 0.000 0.988 23 E CA 0.612 56.977 56.400 -0.058 0.000 0.804 23 E CB -0.311 29.364 29.700 -0.042 0.000 0.745 23 E HN 0.372 nan 8.360 nan 0.000 0.458 24 I N 0.870 121.353 120.570 -0.144 0.000 2.208 24 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 24 I C 2.206 178.075 176.117 -0.413 0.000 1.097 24 I CA 1.557 62.668 61.300 -0.314 0.000 1.363 24 I CB -1.107 36.689 38.000 -0.339 0.000 1.051 24 I HN 0.233 nan 8.210 nan 0.000 0.413 25 Q N 0.273 119.976 119.800 -0.161 0.000 2.084 25 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 25 Q C 2.467 178.484 176.000 0.027 0.000 0.978 25 Q CA 1.514 57.336 55.803 0.033 0.000 0.844 25 Q CB -0.057 28.735 28.738 0.090 0.000 0.898 25 Q HN 0.357 nan 8.270 nan 0.000 0.426 26 V N 0.837 120.728 119.914 -0.039 0.000 2.252 26 V HA -0.344 3.776 4.120 -0.000 0.000 0.249 26 V C 2.252 178.286 176.094 -0.099 0.000 1.056 26 V CA 1.995 64.262 62.300 -0.054 0.000 1.022 26 V CB -1.115 30.666 31.823 -0.071 0.000 0.641 26 V HN 0.455 nan 8.190 nan 0.000 0.445 27 A N -0.620 122.103 122.820 -0.163 0.000 1.933 27 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 27 A C 2.047 179.597 177.584 -0.056 0.000 1.175 27 A CA 1.779 53.660 52.037 -0.260 0.000 0.628 27 A CB -0.675 18.244 19.000 -0.137 0.000 0.814 27 A HN 0.436 nan 8.150 nan 0.000 0.444 28 F N 0.406 120.391 119.950 0.059 0.000 2.069 28 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 28 F C 2.677 178.509 175.800 0.053 0.000 1.113 28 F CA 0.785 58.852 58.000 0.113 0.000 1.214 28 F CB -1.343 37.702 39.000 0.075 0.000 0.978 28 F HN 0.265 nan 8.300 nan 0.000 0.474 29 G N -0.772 108.145 108.800 0.195 0.000 2.446 29 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.217 29 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.217 29 G C 1.773 176.688 174.900 0.025 0.000 1.168 29 G CA 1.082 46.234 45.100 0.086 0.000 0.771 29 G HN 0.248 nan 8.290 nan 0.000 0.551 30 R N 0.004 120.454 120.500 -0.083 0.000 2.070 30 R HA -0.021 4.319 4.340 -0.000 0.000 0.233 30 R C 2.196 178.444 176.300 -0.086 0.000 1.137 30 R CA 1.492 57.485 56.100 -0.178 0.000 0.945 30 R CB -0.897 29.155 30.300 -0.414 0.000 0.845 30 R HN 0.310 nan 8.270 nan 0.000 0.430 31 F N 0.903 120.903 119.950 0.084 0.000 2.293 31 F HA 0.074 4.601 4.527 -0.000 0.000 0.300 31 F C 2.488 178.328 175.800 0.068 0.000 1.086 31 F CA 0.989 59.036 58.000 0.079 0.000 1.375 31 F CB -0.540 38.525 39.000 0.109 0.000 1.045 31 F HN 0.070 nan 8.300 nan 0.000 0.516 32 R N 0.732 121.368 120.500 0.226 0.000 2.066 32 R HA -0.176 4.164 4.340 -0.000 0.000 0.232 32 R C 2.132 178.485 176.300 0.089 0.000 1.131 32 R CA 1.570 57.748 56.100 0.130 0.000 0.955 32 R CB -0.665 29.691 30.300 0.093 0.000 0.851 32 R HN 0.222 nan 8.270 nan 0.000 0.432 33 Q N 0.415 120.258 119.800 0.071 0.000 2.170 33 Q HA -0.032 4.308 4.340 -0.000 0.000 0.203 33 Q C 1.790 177.829 176.000 0.065 0.000 0.976 33 Q CA 1.978 57.812 55.803 0.051 0.000 0.858 33 Q CB -0.358 28.399 28.738 0.033 0.000 0.907 33 Q HN 0.425 nan 8.270 nan 0.000 0.433 34 A N 0.074 122.949 122.820 0.092 0.000 1.978 34 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 34 A C 2.234 179.868 177.584 0.084 0.000 1.170 34 A CA 1.747 53.844 52.037 0.101 0.000 0.636 34 A CB -1.084 18.011 19.000 0.158 0.000 0.810 34 A HN 0.512 nan 8.150 nan 0.000 0.448 35 A N 0.101 122.967 122.820 0.078 0.000 1.851 35 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 35 A C 2.578 180.189 177.584 0.044 0.000 1.195 35 A CA 2.486 54.556 52.037 0.056 0.000 0.622 35 A CB -1.311 17.718 19.000 0.047 0.000 0.831 35 A HN 1.165 nan 8.150 nan 0.000 0.444 36 A N -0.645 122.198 122.820 0.039 0.000 1.892 36 A HA 0.030 4.350 4.320 -0.000 0.000 0.218 36 A C 2.492 180.097 177.584 0.035 0.000 1.188 36 A CA 2.323 54.378 52.037 0.030 0.000 0.631 36 A CB -1.601 17.413 19.000 0.023 0.000 0.822 36 A HN 0.882 nan 8.150 nan 0.000 0.447 37 G N -0.308 108.522 108.800 0.050 0.000 2.446 37 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 37 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 37 G C 1.560 176.493 174.900 0.055 0.000 1.168 37 G CA 1.152 46.290 45.100 0.063 0.000 0.771 37 G HN 0.452 nan 8.290 nan 0.000 0.551 38 L N 0.382 121.637 121.223 0.053 0.000 2.156 38 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 38 L C 3.155 180.048 176.870 0.039 0.000 1.095 38 L CA 0.841 55.711 54.840 0.049 0.000 0.770 38 L CB -0.353 41.737 42.059 0.051 0.000 0.914 38 L HN 0.179 nan 8.230 nan 0.000 0.439 39 S N -0.069 115.651 115.700 0.033 0.000 2.348 39 S HA -0.212 4.258 4.470 -0.000 0.000 0.221 39 S C 2.240 176.851 174.600 0.019 0.000 1.033 39 S CA 1.359 59.574 58.200 0.025 0.000 1.010 39 S CB -0.274 62.939 63.200 0.021 0.000 0.891 39 S HN 0.491 nan 8.310 nan 0.000 0.442 40 A N 1.452 124.280 122.820 0.013 0.000 1.927 40 A HA -0.099 4.221 4.320 -0.000 0.000 0.220 40 A C 2.334 179.922 177.584 0.006 0.000 1.185 40 A CA 2.129 54.163 52.037 -0.005 0.000 0.639 40 A CB -1.213 17.781 19.000 -0.011 0.000 0.820 40 A HN 0.579 nan 8.150 nan 0.000 0.451 41 A N -1.206 121.630 122.820 0.025 0.000 1.902 41 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 41 A C 2.319 179.921 177.584 0.030 0.000 1.181 41 A CA 2.325 54.382 52.037 0.032 0.000 0.623 41 A CB -1.333 17.696 19.000 0.049 0.000 0.818 41 A HN 0.464 nan 8.150 nan 0.000 0.443 42 T N 0.482 115.055 114.554 0.031 0.000 2.684 42 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 42 T C 2.218 176.934 174.700 0.026 0.000 1.036 42 T CA 1.719 63.837 62.100 0.029 0.000 1.148 42 T CB -0.518 68.367 68.868 0.027 0.000 0.863 42 T HN 0.607 nan 8.240 nan 0.000 0.436 43 A N 1.356 124.188 122.820 0.021 0.000 1.858 43 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 43 A C 2.349 179.950 177.584 0.028 0.000 1.190 43 A CA 1.281 53.331 52.037 0.021 0.000 0.617 43 A CB -0.954 18.054 19.000 0.014 0.000 0.827 43 A HN 0.462 nan 8.150 nan 0.000 0.443 44 L N -0.677 120.559 121.223 0.023 0.000 2.042 44 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 44 L C 2.821 179.713 176.870 0.037 0.000 1.076 44 L CA 1.829 56.690 54.840 0.035 0.000 0.749 44 L CB -1.045 41.031 42.059 0.027 0.000 0.893 44 L HN 0.367 nan 8.230 nan 0.000 0.432 45 T N -0.957 113.615 114.554 0.029 0.000 2.720 45 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 45 T C 2.100 176.819 174.700 0.031 0.000 1.037 45 T CA 1.852 63.969 62.100 0.028 0.000 1.144 45 T CB -0.261 68.625 68.868 0.030 0.000 0.864 45 T HN 0.517 nan 8.240 nan 0.000 0.444 46 S N 1.305 117.024 115.700 0.031 0.000 2.436 46 S HA 0.196 4.666 4.470 -0.000 0.000 0.228 46 S C 2.008 176.629 174.600 0.034 0.000 1.014 46 S CA 0.669 58.888 58.200 0.031 0.000 0.950 46 S CB -0.268 62.948 63.200 0.028 0.000 0.784 46 S HN 0.443 nan 8.310 nan 0.000 0.504 47 A N 0.697 123.542 122.820 0.042 0.000 2.302 47 A HA 0.734 5.054 4.320 -0.000 0.000 0.219 47 A C 2.086 179.703 177.584 0.056 0.000 1.243 47 A CA 0.736 52.803 52.037 0.050 0.000 0.856 47 A CB -1.023 18.012 19.000 0.059 0.000 0.893 47 A HN 0.767 nan 8.150 nan 0.000 0.491 48 A N 1.052 123.901 122.820 0.047 0.000 1.881 48 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 48 A C 1.750 179.361 177.584 0.045 0.000 1.215 48 A CA 2.225 54.289 52.037 0.046 0.000 0.648 48 A CB -0.563 18.457 19.000 0.034 0.000 0.832 48 A HN 0.482 nan 8.150 nan 0.000 0.455 49 D N -0.349 120.072 120.400 0.036 0.000 2.117 49 D HA 0.035 4.675 4.640 -0.000 0.000 0.198 49 D C 2.265 178.586 176.300 0.035 0.000 0.982 49 D CA 1.469 55.486 54.000 0.029 0.000 0.828 49 D CB -0.669 40.144 40.800 0.022 0.000 0.967 49 D HN 0.455 nan 8.370 nan 0.000 0.464 50 A N 0.957 123.805 122.820 0.047 0.000 1.883 50 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 50 A C 2.393 180.037 177.584 0.100 0.000 1.186 50 A CA 1.114 53.189 52.037 0.063 0.000 0.624 50 A CB -0.898 18.141 19.000 0.065 0.000 0.822 50 A HN 0.199 nan 8.150 nan 0.000 0.444 51 L N -0.573 120.720 121.223 0.117 0.000 2.046 51 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 51 L C 2.512 179.462 176.870 0.133 0.000 1.077 51 L CA 1.268 56.219 54.840 0.185 0.000 0.747 51 L CB -0.516 41.637 42.059 0.156 0.000 0.896 51 L HN 0.403 nan 8.230 nan 0.000 0.432 52 I N -0.711 119.895 120.570 0.060 0.000 2.142 52 I HA -0.279 3.891 4.170 -0.000 0.000 0.240 52 I C 2.608 178.683 176.117 -0.070 0.000 1.078 52 I CA 1.532 62.834 61.300 0.003 0.000 1.343 52 I CB -0.422 37.581 38.000 0.005 0.000 1.046 52 I HN 0.219 nan 8.210 nan 0.000 0.405 53 S N 1.066 116.732 115.700 -0.056 0.000 2.355 53 S HA -0.089 4.381 4.470 -0.000 0.000 0.222 53 S C 2.215 176.702 174.600 -0.189 0.000 1.031 53 S CA 1.092 59.236 58.200 -0.095 0.000 0.993 53 S CB -1.141 62.032 63.200 -0.045 0.000 0.859 53 S HN 0.598 nan 8.310 nan 0.000 0.453 54 G N 2.145 110.844 108.800 -0.168 0.000 2.553 54 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 54 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 54 G C 1.617 175.911 174.900 -1.010 0.000 1.195 54 G CA 1.387 46.248 45.100 -0.398 0.000 0.779 54 G HN 0.641 nan 8.290 nan 0.000 0.577 55 A N 1.143 123.482 122.820 -0.802 0.000 1.845 55 A HA 0.224 4.544 4.320 -0.000 0.000 0.215 55 A C 2.917 180.174 177.584 -0.544 0.000 1.195 55 A CA 2.794 54.428 52.037 -0.672 0.000 0.616 55 A CB -1.152 17.751 19.000 -0.163 0.000 0.832 55 A HN 1.115 nan 8.150 nan 0.000 0.443 56 A N -1.224 121.320 122.820 -0.460 0.000 1.927 56 A HA -0.312 4.008 4.320 -0.000 0.000 0.220 56 A C 2.156 179.158 177.584 -0.969 0.000 1.185 56 A CA 2.494 54.130 52.037 -0.668 0.000 0.639 56 A CB -0.627 18.094 19.000 -0.466 0.000 0.820 56 A HN 0.540 nan 8.150 nan 0.000 0.451 57 Q N -0.635 118.814 119.800 -0.586 0.000 2.119 57 Q HA 0.027 4.367 4.340 -0.000 0.000 0.201 57 Q C 2.121 177.918 176.000 -0.339 0.000 0.972 57 Q CA 1.874 57.456 55.803 -0.367 0.000 0.847 57 Q CB -0.628 27.988 28.738 -0.203 0.000 0.903 57 Q HN 0.607 nan 8.270 nan 0.000 0.433 58 A N -0.810 121.748 122.820 -0.436 0.000 1.902 58 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 58 A C 2.234 179.680 177.584 -0.231 0.000 1.181 58 A CA 1.615 53.471 52.037 -0.302 0.000 0.623 58 A CB -0.779 18.013 19.000 -0.347 0.000 0.818 58 A HN 0.251 nan 8.150 nan 0.000 0.443 59 V N -0.933 118.797 119.914 -0.307 0.000 2.261 59 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 59 V C 2.433 178.473 176.094 -0.090 0.000 1.047 59 V CA 2.005 64.205 62.300 -0.166 0.000 1.015 59 V CB -1.223 30.422 31.823 -0.298 0.000 0.642 59 V HN 0.650 nan 8.190 nan 0.000 0.446 60 Y N 1.175 121.379 120.300 -0.159 0.000 2.193 60 Y HA -0.190 4.360 4.550 0.000 0.000 0.285 60 Y C 2.509 178.316 175.900 -0.156 0.000 1.166 60 Y CA 0.986 58.977 58.100 -0.181 0.000 1.181 60 Y CB -1.305 37.050 38.460 -0.176 0.000 0.976 60 Y HN 0.347 nan 8.280 nan 0.000 0.520 61 N N -0.814 117.871 118.700 -0.024 0.000 2.142 61 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 61 N C 2.167 177.590 175.510 -0.146 0.000 1.023 61 N CA 1.368 54.375 53.050 -0.071 0.000 0.852 61 N CB -0.642 37.798 38.487 -0.079 0.000 0.998 61 N HN 0.241 nan 8.380 nan 0.000 0.424 62 S N -0.480 115.058 115.700 -0.270 0.000 2.383 62 S HA 0.025 4.495 4.470 -0.000 0.000 0.227 62 S C -0.004 174.161 174.600 -0.725 0.000 1.026 62 S CA 0.808 58.648 58.200 -0.600 0.000 0.981 62 S CB -0.048 62.601 63.200 -0.918 0.000 0.818 62 S HN 0.208 nan 8.310 nan 0.000 0.472 63 F N 1.231 121.135 119.950 -0.077 0.000 2.531 63 F HA 0.431 4.958 4.527 -0.000 0.000 0.333 63 F C -1.998 173.600 175.800 -0.335 0.000 1.292 63 F CA -2.251 55.638 58.000 -0.185 0.000 1.184 63 F CB 1.308 40.083 39.000 -0.376 0.000 1.426 63 F HN 0.038 nan 8.300 nan 0.000 0.559 64 P HA -0.241 nan 4.420 nan 0.000 0.218 64 P C 1.741 178.979 177.300 -0.104 0.000 1.148 64 P CA 1.539 64.606 63.100 -0.055 0.000 0.822 64 P CB -0.255 31.443 31.700 -0.003 0.000 0.784 65 Y N 0.813 121.104 120.300 -0.015 0.000 2.283 65 Y HA -0.237 4.313 4.550 -0.000 0.000 0.285 65 Y C 1.997 177.776 175.900 -0.201 0.000 1.176 65 Y CA 1.777 59.821 58.100 -0.094 0.000 1.229 65 Y CB -2.691 35.736 38.460 -0.056 0.000 0.975 65 Y HN 0.008 nan 8.280 nan 0.000 0.537 66 T N -2.623 111.519 114.554 -0.687 0.000 2.977 66 T HA -0.143 4.207 4.350 -0.000 0.000 0.271 66 T C 1.404 175.892 174.700 -0.353 0.000 1.105 66 T CA 1.304 63.077 62.100 -0.544 0.000 1.116 66 T CB -0.963 67.421 68.868 -0.807 0.000 0.878 66 T HN 0.672 nan 8.240 nan 0.000 0.509 67 T N -1.885 112.467 114.554 -0.337 0.000 3.069 67 T HA 0.193 4.543 4.350 -0.000 0.000 0.252 67 T C 1.964 176.530 174.700 -0.223 0.000 1.053 67 T CA 0.208 62.104 62.100 -0.341 0.000 0.964 67 T CB -0.518 68.107 68.868 -0.405 0.000 1.005 67 T HN 0.741 nan 8.240 nan 0.000 0.532 68 C N -0.222 118.965 119.300 -0.188 0.000 2.878 68 C HA 0.551 5.011 4.460 -0.000 0.000 0.490 68 C C 1.025 175.927 174.990 -0.146 0.000 1.339 68 C CA -0.769 58.166 59.018 -0.137 0.000 2.353 68 C CB -0.783 26.898 27.740 -0.098 0.000 3.174 68 C HN 0.401 nan 8.230 nan 0.000 0.569 69 M N 3.248 122.700 119.600 -0.248 0.000 2.252 69 M HA 0.151 4.631 4.480 -0.000 0.000 0.348 69 M C 0.147 176.362 176.300 -0.141 0.000 1.334 69 M CA 0.888 55.999 55.300 -0.315 0.000 1.071 69 M CB 0.547 32.677 32.600 -0.783 0.000 1.763 69 M HN 0.453 nan 8.290 nan 0.000 0.452 70 Q N 1.831 121.609 119.800 -0.036 0.000 2.417 70 Q HA 0.519 4.859 4.340 -0.000 0.000 0.241 70 Q C 0.356 176.457 176.000 0.167 0.000 1.008 70 Q CA 0.459 56.290 55.803 0.047 0.000 0.901 70 Q CB 0.986 29.744 28.738 0.032 0.000 1.259 70 Q HN 0.962 nan 8.270 nan 0.000 0.489 71 G N 1.223 110.118 108.800 0.159 0.000 2.650 71 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.686 71 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.686 71 G C -2.405 172.626 174.900 0.218 0.000 1.205 71 G CA -0.623 44.592 45.100 0.191 0.000 0.781 71 G HN 0.418 nan 8.290 nan 0.000 0.648 72 P HA 0.013 nan 4.420 nan 0.000 0.224 72 P C 1.631 178.988 177.300 0.095 0.000 1.157 72 P CA 1.198 64.368 63.100 0.116 0.000 0.799 72 P CB 0.014 31.787 31.700 0.120 0.000 0.809 73 N N -1.234 117.480 118.700 0.023 0.000 2.550 73 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 73 N C 0.084 175.503 175.510 -0.152 0.000 1.110 73 N CA 0.793 53.800 53.050 -0.073 0.000 0.912 73 N CB -0.743 37.639 38.487 -0.174 0.000 0.968 73 N HN 0.204 nan 8.380 nan 0.000 0.448 74 Y N -0.464 119.894 120.300 0.097 0.000 2.631 74 Y HA 0.648 5.198 4.550 -0.000 0.000 0.328 74 Y C 0.605 176.447 175.900 -0.095 0.000 1.118 74 Y CA -1.315 56.758 58.100 -0.046 0.000 1.206 74 Y CB 1.197 39.635 38.460 -0.036 0.000 1.337 74 Y HN -0.007 nan 8.280 nan 0.000 0.515 75 A N -0.060 122.754 122.820 -0.010 0.000 2.965 75 A HA 0.587 4.907 4.320 -0.000 0.000 0.304 75 A C 1.134 178.603 177.584 -0.192 0.000 1.214 75 A CA 0.313 52.273 52.037 -0.128 0.000 0.977 75 A CB -1.037 17.833 19.000 -0.216 0.000 1.127 75 A HN 0.780 nan 8.150 nan 0.000 0.572 76 A N 0.206 122.966 122.820 -0.101 0.000 2.016 76 A HA 0.202 4.522 4.320 -0.000 0.000 0.217 76 A C 0.921 178.445 177.584 -0.099 0.000 1.162 76 A CA 1.160 53.125 52.037 -0.120 0.000 0.662 76 A CB -0.183 18.770 19.000 -0.078 0.000 0.812 76 A HN 0.625 nan 8.150 nan 0.000 0.450 77 D N -2.740 117.621 120.400 -0.065 0.000 2.494 77 D HA 0.368 5.008 4.640 -0.000 0.000 0.259 77 D C 0.637 176.903 176.300 -0.057 0.000 1.109 77 D CA -0.603 53.366 54.000 -0.050 0.000 1.040 77 D CB 0.347 41.135 40.800 -0.020 0.000 1.175 77 D HN -0.080 nan 8.370 nan 0.000 0.584 78 Q N -0.368 119.407 119.800 -0.042 0.000 2.172 78 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 78 Q C 1.972 177.959 176.000 -0.022 0.000 0.964 78 Q CA 1.509 57.290 55.803 -0.036 0.000 0.855 78 Q CB -0.119 28.604 28.738 -0.026 0.000 0.918 78 Q HN 0.547 nan 8.270 nan 0.000 0.444 79 R N -0.832 119.660 120.500 -0.013 0.000 2.080 79 R HA -0.135 4.205 4.340 -0.000 0.000 0.236 79 R C 2.002 178.302 176.300 -0.001 0.000 1.137 79 R CA 1.775 57.874 56.100 -0.002 0.000 0.943 79 R CB -0.814 29.491 30.300 0.008 0.000 0.846 79 R HN 0.426 nan 8.270 nan 0.000 0.431 80 G N 0.647 109.446 108.800 -0.002 0.000 2.394 80 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.214 80 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.214 80 G C 1.435 176.332 174.900 -0.004 0.000 1.176 80 G CA 0.689 45.790 45.100 0.002 0.000 0.786 80 G HN 0.251 nan 8.290 nan 0.000 0.533 81 K N 0.527 120.908 120.400 -0.032 0.000 2.107 81 K HA -0.144 4.176 4.320 -0.000 0.000 0.211 81 K C 2.058 178.676 176.600 0.030 0.000 1.049 81 K CA 1.864 58.147 56.287 -0.007 0.000 0.927 81 K CB -0.106 32.356 32.500 -0.063 0.000 0.714 81 K HN 0.216 nan 8.250 nan 0.000 0.452 82 D N -0.202 120.200 120.400 0.002 0.000 2.103 82 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 82 D C 1.714 178.002 176.300 -0.021 0.000 0.978 82 D CA 0.844 54.839 54.000 -0.008 0.000 0.829 82 D CB -0.032 40.760 40.800 -0.013 0.000 0.981 82 D HN 0.096 nan 8.370 nan 0.000 0.464 83 K N 0.630 121.023 120.400 -0.012 0.000 2.044 83 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 83 K C 2.330 178.928 176.600 -0.002 0.000 1.049 83 K CA 0.611 56.889 56.287 -0.015 0.000 0.927 83 K CB -1.018 31.486 32.500 0.007 0.000 0.713 83 K HN 0.222 nan 8.250 nan 0.000 0.443 84 C N 0.869 120.183 119.300 0.024 0.000 2.413 84 C HA -0.093 4.367 4.460 -0.000 0.000 0.276 84 C C 2.922 177.909 174.990 -0.006 0.000 1.236 84 C CA 1.218 60.252 59.018 0.027 0.000 1.735 84 C CB -0.976 26.794 27.740 0.050 0.000 2.031 84 C HN 0.557 nan 8.230 nan 0.000 0.474 85 A N 0.239 123.047 122.820 -0.021 0.000 1.902 85 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 85 A C 2.354 179.882 177.584 -0.092 0.000 1.181 85 A CA 1.748 53.756 52.037 -0.049 0.000 0.623 85 A CB -0.845 18.134 19.000 -0.035 0.000 0.818 85 A HN 0.725 nan 8.150 nan 0.000 0.443 86 R N -0.206 120.205 120.500 -0.148 0.000 2.112 86 R HA -0.249 4.091 4.340 -0.000 0.000 0.242 86 R C 1.520 177.504 176.300 -0.526 0.000 1.137 86 R CA 2.361 58.248 56.100 -0.356 0.000 0.944 86 R CB -0.526 29.562 30.300 -0.352 0.000 0.857 86 R HN 0.487 nan 8.270 nan 0.000 0.435 87 D N 0.161 120.429 120.400 -0.219 0.000 2.097 87 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 87 D C 1.951 178.409 176.300 0.263 0.000 0.989 87 D CA 1.367 55.394 54.000 0.046 0.000 0.827 87 D CB -0.211 40.819 40.800 0.383 0.000 0.966 87 D HN 0.345 nan 8.370 nan 0.000 0.456 88 I N 0.846 121.536 120.570 0.199 0.000 2.226 88 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 88 I C 2.530 178.754 176.117 0.178 0.000 1.100 88 I CA 1.260 62.687 61.300 0.212 0.000 1.374 88 I CB -0.658 37.378 38.000 0.060 0.000 1.057 88 I HN 0.033 nan 8.210 nan 0.000 0.413 89 G N 0.613 109.443 108.800 0.049 0.000 2.513 89 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.219 89 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.219 89 G C 1.472 176.466 174.900 0.157 0.000 1.160 89 G CA 0.854 45.979 45.100 0.042 0.000 0.767 89 G HN 0.210 nan 8.290 nan 0.000 0.571 90 Y N 0.114 120.452 120.300 0.064 0.000 2.081 90 Y HA -0.137 4.413 4.550 -0.000 0.000 0.280 90 Y C 2.699 178.584 175.900 -0.026 0.000 1.163 90 Y CA 0.631 58.724 58.100 -0.012 0.000 1.135 90 Y CB -1.415 37.021 38.460 -0.040 0.000 0.970 90 Y HN 0.288 nan 8.280 nan 0.000 0.498 91 Y N -0.856 119.559 120.300 0.192 0.000 2.081 91 Y HA -0.276 4.274 4.550 -0.000 0.000 0.280 91 Y C 2.552 178.499 175.900 0.079 0.000 1.163 91 Y CA 1.614 59.787 58.100 0.122 0.000 1.135 91 Y CB -1.029 37.513 38.460 0.137 0.000 0.970 91 Y HN 0.085 nan 8.280 nan 0.000 0.498 92 L N 0.436 121.802 121.223 0.238 0.000 2.012 92 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 92 L C 2.530 179.405 176.870 0.008 0.000 1.073 92 L CA 1.831 56.746 54.840 0.125 0.000 0.748 92 L CB -0.757 41.366 42.059 0.108 0.000 0.891 92 L HN 0.123 nan 8.230 nan 0.000 0.431 93 R N -1.298 119.171 120.500 -0.052 0.000 2.096 93 R HA -0.217 4.123 4.340 -0.000 0.000 0.240 93 R C 2.187 178.172 176.300 -0.524 0.000 1.139 93 R CA 2.113 58.040 56.100 -0.289 0.000 0.952 93 R CB -0.184 29.950 30.300 -0.276 0.000 0.854 93 R HN 0.315 nan 8.270 nan 0.000 0.436 94 M N -0.030 119.396 119.600 -0.290 0.000 2.149 94 M HA -0.151 4.329 4.480 -0.000 0.000 0.261 94 M C 2.282 178.518 176.300 -0.108 0.000 1.064 94 M CA 1.304 56.508 55.300 -0.161 0.000 1.102 94 M CB -0.722 31.851 32.600 -0.044 0.000 1.369 94 M HN 0.103 nan 8.290 nan 0.000 0.408 95 V N 0.570 120.451 119.914 -0.054 0.000 2.515 95 V HA -0.229 3.891 4.120 -0.000 0.000 0.250 95 V C 2.689 178.744 176.094 -0.066 0.000 1.058 95 V CA 2.129 64.414 62.300 -0.024 0.000 1.064 95 V CB -1.513 30.373 31.823 0.104 0.000 0.675 95 V HN 0.631 nan 8.190 nan 0.000 0.461 96 T N -2.243 112.268 114.554 -0.073 0.000 2.777 96 T HA -0.237 4.113 4.350 -0.000 0.000 0.266 96 T C 1.908 176.634 174.700 0.043 0.000 1.040 96 T CA 1.498 63.581 62.100 -0.028 0.000 1.141 96 T CB -0.541 68.302 68.868 -0.040 0.000 0.868 96 T HN 0.362 nan 8.240 nan 0.000 0.444 97 Y N 1.229 121.489 120.300 -0.066 0.000 2.224 97 Y HA -0.003 4.547 4.550 -0.000 0.000 0.289 97 Y C 3.194 178.986 175.900 -0.179 0.000 1.146 97 Y CA -0.580 57.473 58.100 -0.077 0.000 1.182 97 Y CB -1.381 37.064 38.460 -0.026 0.000 0.983 97 Y HN 0.370 nan 8.280 nan 0.000 0.524 98 C N -0.507 118.684 119.300 -0.182 0.000 2.440 98 C HA -0.125 4.335 4.460 -0.000 0.000 0.278 98 C C 2.894 177.581 174.990 -0.505 0.000 1.295 98 C CA 0.417 59.083 59.018 -0.588 0.000 1.738 98 C CB -1.431 25.520 27.740 -1.314 0.000 1.987 98 C HN 0.469 nan 8.230 nan 0.000 0.492 99 L N 0.380 121.437 121.223 -0.277 0.000 2.079 99 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 99 L C 2.384 179.274 176.870 0.032 0.000 1.081 99 L CA 1.596 56.455 54.840 0.031 0.000 0.752 99 L CB -0.472 41.636 42.059 0.081 0.000 0.896 99 L HN 0.371 nan 8.230 nan 0.000 0.433 100 I N -0.559 120.021 120.570 0.017 0.000 2.286 100 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 100 I C 2.676 178.797 176.117 0.008 0.000 1.104 100 I CA 1.050 62.370 61.300 0.034 0.000 1.397 100 I CB -0.336 37.699 38.000 0.058 0.000 1.072 100 I HN 0.163 nan 8.210 nan 0.000 0.417 101 A N 0.177 122.980 122.820 -0.029 0.000 2.014 101 A HA 0.133 4.453 4.320 -0.000 0.000 0.218 101 A C 1.932 179.493 177.584 -0.039 0.000 1.163 101 A CA 1.145 53.153 52.037 -0.049 0.000 0.652 101 A CB -0.681 18.265 19.000 -0.089 0.000 0.808 101 A HN 0.581 nan 8.150 nan 0.000 0.449 102 G N -2.762 106.031 108.800 -0.012 0.000 2.137 102 G HA2 0.244 4.204 3.960 -0.000 0.000 0.237 102 G HA3 0.244 4.204 3.960 -0.000 0.000 0.237 102 G C 0.590 175.530 174.900 0.067 0.000 1.002 102 G CA 0.404 45.529 45.100 0.042 0.000 0.702 102 G HN 1.856 nan 8.290 nan 0.000 0.515 103 G N -2.341 106.471 108.800 0.019 0.000 2.550 103 G HA2 0.698 4.658 3.960 -0.000 0.000 0.293 103 G HA3 0.698 4.658 3.960 -0.000 0.000 0.293 103 G C 0.641 175.474 174.900 -0.112 0.000 1.402 103 G CA 0.876 45.988 45.100 0.020 0.000 0.784 103 G HN 1.238 nan 8.290 nan 0.000 0.482 104 T N -2.093 112.392 114.554 -0.115 0.000 3.085 104 T HA 0.178 4.528 4.350 -0.000 0.000 0.263 104 T C 2.377 176.960 174.700 -0.195 0.000 1.127 104 T CA 1.646 63.596 62.100 -0.250 0.000 1.103 104 T CB -0.169 68.383 68.868 -0.526 0.000 0.921 104 T HN 1.241 nan 8.240 nan 0.000 0.510 105 G N 3.141 111.841 108.800 -0.166 0.000 2.732 105 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.222 105 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.222 105 G C -0.518 174.226 174.900 -0.260 0.000 1.203 105 G CA 1.277 46.271 45.100 -0.177 0.000 0.780 105 G HN 0.481 nan 8.290 nan 0.000 0.621 106 P HA -0.086 nan 4.420 nan 0.000 0.216 106 P C 2.043 179.152 177.300 -0.318 0.000 1.150 106 P CA 1.322 64.183 63.100 -0.398 0.000 0.837 106 P CB -0.137 31.505 31.700 -0.096 0.000 0.786 107 M N -0.908 118.612 119.600 -0.134 0.000 2.254 107 M HA -0.130 4.350 4.480 -0.000 0.000 0.265 107 M C 1.137 177.410 176.300 -0.044 0.000 1.066 107 M CA 1.744 57.015 55.300 -0.047 0.000 1.123 107 M CB -0.339 32.273 32.600 0.020 0.000 1.388 107 M HN -0.179 nan 8.290 nan 0.000 0.425 108 D N 0.235 120.604 120.400 -0.051 0.000 2.117 108 D HA -0.186 4.454 4.640 -0.000 0.000 0.198 108 D C 1.739 177.978 176.300 -0.101 0.000 0.982 108 D CA 1.363 55.354 54.000 -0.016 0.000 0.828 108 D CB -0.128 40.667 40.800 -0.008 0.000 0.967 108 D HN 0.537 nan 8.370 nan 0.000 0.464 109 E N -1.126 118.924 120.200 -0.250 0.000 2.140 109 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 109 E C 1.571 178.074 176.600 -0.162 0.000 0.973 109 E CA 0.313 56.543 56.400 -0.283 0.000 0.829 109 E CB 0.198 29.626 29.700 -0.454 0.000 0.781 109 E HN 0.228 nan 8.360 nan 0.000 0.466 110 Y N -0.266 120.004 120.300 -0.050 0.000 2.365 110 Y HA 0.072 4.622 4.550 -0.000 0.000 0.293 110 Y C 1.917 177.745 175.900 -0.120 0.000 1.119 110 Y CA 0.406 58.458 58.100 -0.080 0.000 1.203 110 Y CB -0.190 38.231 38.460 -0.064 0.000 1.026 110 Y HN 0.083 nan 8.280 nan 0.000 0.549 111 L N -1.813 119.411 121.223 0.002 0.000 2.515 111 L HA 0.192 4.532 4.340 -0.000 0.000 0.202 111 L C 1.769 178.585 176.870 -0.090 0.000 1.056 111 L CA 0.512 55.289 54.840 -0.106 0.000 0.847 111 L CB -0.080 41.837 42.059 -0.236 0.000 1.131 111 L HN -0.045 nan 8.230 nan 0.000 0.484 112 I N 0.929 121.468 120.570 -0.052 0.000 2.333 112 I HA -0.034 4.136 4.170 -0.000 0.000 0.246 112 I C 1.290 177.391 176.117 -0.027 0.000 1.106 112 I CA 0.591 61.872 61.300 -0.032 0.000 1.411 112 I CB -0.141 37.864 38.000 0.008 0.000 1.082 112 I HN 0.204 nan 8.210 nan 0.000 0.420 113 A N 0.677 123.485 122.820 -0.021 0.000 2.484 113 A HA 0.427 4.747 4.320 -0.000 0.000 0.268 113 A C 1.215 178.791 177.584 -0.013 0.000 1.114 113 A CA 0.616 52.644 52.037 -0.016 0.000 0.780 113 A CB -0.730 18.262 19.000 -0.015 0.000 1.061 113 A HN 0.723 nan 8.150 nan 0.000 0.505 114 G N 2.116 110.909 108.800 -0.010 0.000 2.213 114 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.226 114 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.226 114 G C 0.917 175.815 174.900 -0.003 0.000 0.992 114 G CA 0.485 45.583 45.100 -0.002 0.000 0.632 114 G HN 0.915 nan 8.290 nan 0.000 0.511 115 I N 2.054 122.613 120.570 -0.018 0.000 2.163 115 I HA -0.040 4.130 4.170 -0.000 0.000 0.243 115 I C 2.272 178.381 176.117 -0.012 0.000 1.085 115 I CA 2.553 63.837 61.300 -0.026 0.000 1.347 115 I CB -0.232 37.741 38.000 -0.045 0.000 1.044 115 I HN 0.252 nan 8.210 nan 0.000 0.408 116 D N 0.278 120.670 120.400 -0.014 0.000 2.149 116 D HA -0.242 4.398 4.640 -0.000 0.000 0.194 116 D C 2.157 178.458 176.300 0.002 0.000 1.001 116 D CA 1.584 55.577 54.000 -0.012 0.000 0.849 116 D CB -0.188 40.603 40.800 -0.016 0.000 0.939 116 D HN 0.493 nan 8.370 nan 0.000 0.449 117 E N -0.176 120.031 120.200 0.012 0.000 2.107 117 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 117 E C 2.305 178.944 176.600 0.064 0.000 0.982 117 E CA 0.174 56.589 56.400 0.025 0.000 0.809 117 E CB 0.148 29.862 29.700 0.022 0.000 0.756 117 E HN 0.021 nan 8.360 nan 0.000 0.459 118 V N 1.984 121.952 119.914 0.089 0.000 2.233 118 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 118 V C 1.796 178.012 176.094 0.203 0.000 1.050 118 V CA 1.955 64.363 62.300 0.180 0.000 1.010 118 V CB -0.562 31.324 31.823 0.105 0.000 0.637 118 V HN 0.313 nan 8.190 nan 0.000 0.444 119 N N -0.157 118.599 118.700 0.093 0.000 2.104 119 N HA -0.165 4.575 4.740 -0.000 0.000 0.190 119 N C 1.959 177.487 175.510 0.030 0.000 1.024 119 N CA 1.337 54.423 53.050 0.059 0.000 0.853 119 N CB -0.474 38.009 38.487 -0.006 0.000 1.008 119 N HN 0.394 nan 8.380 nan 0.000 0.424 120 R N 0.464 120.972 120.500 0.012 0.000 2.070 120 R HA -0.058 4.282 4.340 -0.000 0.000 0.233 120 R C 1.841 178.130 176.300 -0.018 0.000 1.137 120 R CA 1.678 57.770 56.100 -0.013 0.000 0.945 120 R CB -0.503 29.786 30.300 -0.018 0.000 0.845 120 R HN 0.209 nan 8.270 nan 0.000 0.430 121 T N 0.174 114.721 114.554 -0.012 0.000 2.684 121 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 121 T C 1.205 175.765 174.700 -0.235 0.000 1.036 121 T CA 1.462 63.484 62.100 -0.130 0.000 1.148 121 T CB -0.199 68.571 68.868 -0.163 0.000 0.863 121 T HN 0.171 nan 8.240 nan 0.000 0.436 122 F N 0.843 120.789 119.950 -0.007 0.000 2.693 122 F HA 0.286 4.813 4.527 -0.000 0.000 0.303 122 F C 0.809 176.596 175.800 -0.022 0.000 1.097 122 F CA -0.312 57.688 58.000 0.000 0.000 1.330 122 F CB -0.199 38.817 39.000 0.026 0.000 1.067 122 F HN 0.090 nan 8.300 nan 0.000 0.565 123 E N 1.161 121.396 120.200 0.059 0.000 2.252 123 E HA -0.220 4.130 4.350 -0.000 0.000 0.218 123 E C -0.823 175.724 176.600 -0.088 0.000 1.253 123 E CA 0.037 56.424 56.400 -0.022 0.000 0.705 123 E CB -1.540 28.142 29.700 -0.029 0.000 1.172 123 E HN 0.349 nan 8.360 nan 0.000 0.369 124 L N 0.287 121.450 121.223 -0.101 0.000 2.317 124 L HA 0.426 4.766 4.340 -0.000 0.000 0.281 124 L C 0.565 177.070 176.870 -0.608 0.000 1.024 124 L CA -0.669 54.016 54.840 -0.259 0.000 0.810 124 L CB 1.856 43.999 42.059 0.140 0.000 1.240 124 L HN -0.002 nan 8.230 nan 0.000 0.427 125 S N 2.496 117.257 115.700 -1.566 0.000 2.475 125 S HA 0.356 4.826 4.470 -0.000 0.000 0.281 125 S C -1.736 172.446 174.600 -0.698 0.000 1.198 125 S CA -1.411 56.053 58.200 -1.227 0.000 1.063 125 S CB 1.248 63.453 63.200 -1.658 0.000 0.972 125 S HN 0.367 nan 8.310 nan 0.000 0.486 126 P HA -0.036 nan 4.420 nan 0.000 0.219 126 P C 1.317 178.589 177.300 -0.047 0.000 1.146 126 P CA 0.831 63.899 63.100 -0.054 0.000 0.808 126 P CB 0.092 31.759 31.700 -0.056 0.000 0.779 127 S N -1.675 113.911 115.700 -0.189 0.000 2.400 127 S HA -0.152 4.318 4.470 -0.000 0.000 0.232 127 S C 1.431 176.059 174.600 0.047 0.000 1.025 127 S CA 0.939 59.106 58.200 -0.055 0.000 0.993 127 S CB -0.795 62.350 63.200 -0.092 0.000 0.808 127 S HN 0.242 nan 8.310 nan 0.000 0.478 128 W N 0.631 121.770 121.300 -0.268 0.000 2.379 128 W HA 0.057 4.717 4.660 -0.000 0.000 0.307 128 W C 1.916 178.313 176.519 -0.202 0.000 1.200 128 W CA 0.077 57.212 57.345 -0.350 0.000 1.297 128 W CB -1.600 27.539 29.460 -0.535 0.000 1.140 128 W HN 0.397 nan 8.180 nan 0.000 0.507 129 Y N 0.039 120.401 120.300 0.104 0.000 2.314 129 Y HA -0.098 4.452 4.550 -0.000 0.000 0.293 129 Y C 2.460 178.298 175.900 -0.104 0.000 1.129 129 Y CA 1.073 59.123 58.100 -0.085 0.000 1.201 129 Y CB -1.096 37.234 38.460 -0.216 0.000 0.999 129 Y HN -0.178 nan 8.280 nan 0.000 0.541 130 I N -0.110 120.542 120.570 0.136 0.000 2.264 130 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 130 I C 2.372 178.564 176.117 0.124 0.000 1.111 130 I CA 1.631 62.993 61.300 0.105 0.000 1.382 130 I CB -0.137 37.931 38.000 0.113 0.000 1.060 130 I HN 0.179 nan 8.210 nan 0.000 0.418 131 E N 1.297 121.608 120.200 0.184 0.000 2.107 131 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 131 E C 2.107 178.769 176.600 0.103 0.000 0.982 131 E CA 1.376 57.877 56.400 0.169 0.000 0.809 131 E CB -0.106 29.750 29.700 0.261 0.000 0.756 131 E HN 0.384 nan 8.360 nan 0.000 0.459 132 A N 0.684 123.537 122.820 0.055 0.000 1.883 132 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 132 A C 2.264 179.900 177.584 0.087 0.000 1.186 132 A CA 1.680 53.728 52.037 0.018 0.000 0.624 132 A CB -0.853 18.121 19.000 -0.042 0.000 0.822 132 A HN 0.345 nan 8.150 nan 0.000 0.444 133 L N -1.012 120.244 121.223 0.055 0.000 2.093 133 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 133 L C 2.544 179.476 176.870 0.104 0.000 1.085 133 L CA 1.574 56.463 54.840 0.083 0.000 0.755 133 L CB -0.449 41.645 42.059 0.058 0.000 0.904 133 L HN 0.322 nan 8.230 nan 0.000 0.435 134 K N -0.641 119.817 120.400 0.097 0.000 2.057 134 K HA -0.229 4.091 4.320 -0.000 0.000 0.207 134 K C 2.178 178.818 176.600 0.066 0.000 1.049 134 K CA 1.678 58.011 56.287 0.077 0.000 0.931 134 K CB -0.259 32.286 32.500 0.075 0.000 0.714 134 K HN 0.177 nan 8.250 nan 0.000 0.440 135 Y N 1.690 121.981 120.300 -0.015 0.000 2.114 135 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 135 Y C 1.849 177.731 175.900 -0.030 0.000 1.143 135 Y CA 1.535 59.615 58.100 -0.032 0.000 1.135 135 Y CB -0.201 38.235 38.460 -0.040 0.000 0.980 135 Y HN -0.056 nan 8.280 nan 0.000 0.499 136 I N 0.423 121.093 120.570 0.167 0.000 2.145 136 I HA -0.431 3.739 4.170 -0.000 0.000 0.244 136 I C 2.369 178.459 176.117 -0.045 0.000 1.075 136 I CA 1.958 63.310 61.300 0.088 0.000 1.332 136 I CB -0.585 37.525 38.000 0.183 0.000 1.033 136 I HN 0.245 nan 8.210 nan 0.000 0.410 137 K N 0.772 121.149 120.400 -0.038 0.000 2.063 137 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 137 K C 2.181 178.511 176.600 -0.449 0.000 1.048 137 K CA 1.745 57.938 56.287 -0.158 0.000 0.928 137 K CB -0.267 32.213 32.500 -0.034 0.000 0.713 137 K HN 0.385 nan 8.250 nan 0.000 0.442 138 A N 0.852 123.462 122.820 -0.350 0.000 2.067 138 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 138 A C 1.298 178.626 177.584 -0.426 0.000 1.156 138 A CA 0.963 52.793 52.037 -0.344 0.000 0.683 138 A CB 0.043 18.880 19.000 -0.271 0.000 0.808 138 A HN 0.248 nan 8.150 nan 0.000 0.455 139 N N -0.975 117.410 118.700 -0.525 0.000 2.170 139 N HA 0.018 4.758 4.740 -0.000 0.000 0.222 139 N C 0.815 176.184 175.510 -0.235 0.000 1.218 139 N CA 0.596 53.388 53.050 -0.431 0.000 0.889 139 N CB 0.134 38.223 38.487 -0.664 0.000 1.083 139 N HN 0.802 nan 8.380 nan 0.000 0.520 140 H N -0.052 118.961 119.070 -0.095 0.000 2.495 140 H HA 0.174 4.730 4.556 -0.000 0.000 0.287 140 H C 1.448 176.762 175.328 -0.022 0.000 1.033 140 H CA 1.068 57.096 56.048 -0.032 0.000 1.307 140 H CB -0.559 29.203 29.762 -0.000 0.000 1.401 140 H HN 0.096 nan 8.280 nan 0.000 0.555 141 G N 0.322 109.217 108.800 0.157 0.000 2.179 141 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.257 141 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.257 141 G C -0.066 174.944 174.900 0.184 0.000 1.010 141 G CA 0.429 45.600 45.100 0.119 0.000 0.736 141 G HN 0.473 nan 8.290 nan 0.000 0.513 142 L N -0.276 121.157 121.223 0.350 0.000 2.421 142 L HA 0.736 5.076 4.340 -0.000 0.000 0.263 142 L C 0.853 177.787 176.870 0.106 0.000 1.122 142 L CA -0.176 54.737 54.840 0.121 0.000 0.804 142 L CB 1.378 43.379 42.059 -0.096 0.000 1.150 142 L HN 0.348 nan 8.230 nan 0.000 0.457 143 A N 0.661 123.511 122.820 0.050 0.000 2.387 143 A HA 0.854 5.174 4.320 -0.000 0.000 0.303 143 A C 0.236 177.835 177.584 0.025 0.000 1.145 143 A CA 0.021 52.083 52.037 0.041 0.000 0.801 143 A CB 1.036 20.054 19.000 0.029 0.000 1.342 143 A HN 0.947 nan 8.150 nan 0.000 0.440 144 G N 0.422 109.235 108.800 0.021 0.000 2.578 144 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.284 144 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.284 144 G C 0.351 175.255 174.900 0.007 0.000 1.283 144 G CA 0.832 45.939 45.100 0.012 0.000 0.944 144 G HN 0.777 nan 8.290 nan 0.000 0.558 145 D N 0.258 120.660 120.400 0.003 0.000 2.158 145 D HA -0.000 4.640 4.640 -0.000 0.000 0.197 145 D C 2.798 179.092 176.300 -0.009 0.000 0.995 145 D CA 2.488 56.486 54.000 -0.003 0.000 0.846 145 D CB -0.805 39.996 40.800 0.002 0.000 0.941 145 D HN 0.890 nan 8.370 nan 0.000 0.456 146 A N 1.059 123.874 122.820 -0.008 0.000 1.884 146 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 146 A C 2.335 179.884 177.584 -0.059 0.000 1.197 146 A CA 2.953 54.975 52.037 -0.024 0.000 0.637 146 A CB -1.025 17.959 19.000 -0.027 0.000 0.827 146 A HN 0.276 nan 8.150 nan 0.000 0.450 147 A N -0.462 122.332 122.820 -0.043 0.000 1.845 147 A HA 0.165 4.485 4.320 -0.000 0.000 0.215 147 A C 2.594 180.174 177.584 -0.006 0.000 1.195 147 A CA 2.487 54.509 52.037 -0.026 0.000 0.616 147 A CB -1.330 17.721 19.000 0.086 0.000 0.832 147 A HN 1.296 nan 8.150 nan 0.000 0.443 148 A N -0.575 122.242 122.820 -0.004 0.000 1.927 148 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 148 A C 2.071 179.616 177.584 -0.066 0.000 1.185 148 A CA 2.123 54.148 52.037 -0.019 0.000 0.639 148 A CB -0.589 18.399 19.000 -0.020 0.000 0.820 148 A HN 0.704 nan 8.150 nan 0.000 0.451 149 E N -0.629 119.522 120.200 -0.082 0.000 2.072 149 E HA -0.021 4.329 4.350 -0.000 0.000 0.190 149 E C 2.245 178.733 176.600 -0.187 0.000 0.982 149 E CA 0.773 57.078 56.400 -0.159 0.000 0.803 149 E CB -0.210 29.450 29.700 -0.066 0.000 0.755 149 E HN 0.543 nan 8.360 nan 0.000 0.453 150 A N 1.457 124.252 122.820 -0.042 0.000 1.877 150 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 150 A C 1.916 179.534 177.584 0.057 0.000 1.186 150 A CA 1.655 53.720 52.037 0.047 0.000 0.620 150 A CB -0.685 18.250 19.000 -0.108 0.000 0.822 150 A HN 0.242 nan 8.150 nan 0.000 0.443 151 N N 0.507 119.233 118.700 0.043 0.000 2.149 151 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 151 N C 2.068 177.590 175.510 0.019 0.000 1.019 151 N CA 1.756 54.861 53.050 0.091 0.000 0.857 151 N CB -0.537 38.007 38.487 0.095 0.000 0.997 151 N HN 0.648 nan 8.380 nan 0.000 0.426 152 S N -0.026 115.605 115.700 -0.115 0.000 2.374 152 S HA -0.189 4.281 4.470 -0.000 0.000 0.227 152 S C 1.876 176.385 174.600 -0.151 0.000 1.037 152 S CA 0.965 59.043 58.200 -0.203 0.000 1.024 152 S CB -0.568 62.409 63.200 -0.372 0.000 0.861 152 S HN 0.326 nan 8.310 nan 0.000 0.456 153 Y N 1.256 121.597 120.300 0.069 0.000 2.184 153 Y HA 0.175 4.725 4.550 -0.000 0.000 0.290 153 Y C 2.495 178.506 175.900 0.186 0.000 1.129 153 Y CA 0.179 58.338 58.100 0.099 0.000 1.144 153 Y CB -0.991 37.498 38.460 0.050 0.000 0.995 153 Y HN 0.182 nan 8.280 nan 0.000 0.513 154 L N 0.454 121.860 121.223 0.305 0.000 2.021 154 L HA -0.278 4.062 4.340 -0.000 0.000 0.215 154 L C 1.894 178.889 176.870 0.209 0.000 1.074 154 L CA 1.862 56.848 54.840 0.244 0.000 0.760 154 L CB -1.265 40.916 42.059 0.202 0.000 0.889 154 L HN 0.257 nan 8.230 nan 0.000 0.433 155 D N -2.244 118.260 120.400 0.174 0.000 2.149 155 D HA -0.215 4.425 4.640 -0.000 0.000 0.201 155 D C 2.116 178.519 176.300 0.171 0.000 0.972 155 D CA 0.843 54.926 54.000 0.138 0.000 0.835 155 D CB -0.068 40.788 40.800 0.094 0.000 0.966 155 D HN 0.378 nan 8.370 nan 0.000 0.476 156 Y N 1.870 122.223 120.300 0.087 0.000 2.128 156 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 156 Y C 2.262 178.232 175.900 0.116 0.000 1.154 156 Y CA 1.872 60.030 58.100 0.096 0.000 1.149 156 Y CB -0.320 38.217 38.460 0.129 0.000 0.976 156 Y HN -0.054 nan 8.280 nan 0.000 0.505 157 A N 0.681 123.665 122.820 0.273 0.000 1.873 157 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 157 A C 2.292 179.937 177.584 0.101 0.000 1.193 157 A CA 2.321 54.486 52.037 0.213 0.000 0.629 157 A CB -1.317 17.893 19.000 0.350 0.000 0.826 157 A HN 0.586 nan 8.150 nan 0.000 0.447 158 I N 0.106 120.736 120.570 0.099 0.000 2.151 158 I HA -0.351 3.819 4.170 -0.000 0.000 0.243 158 I C 2.336 178.462 176.117 0.015 0.000 1.080 158 I CA 1.592 62.926 61.300 0.058 0.000 1.339 158 I CB -0.542 37.499 38.000 0.068 0.000 1.039 158 I HN 0.389 nan 8.210 nan 0.000 0.409 159 N N 0.823 119.515 118.700 -0.013 0.000 2.149 159 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 159 N C 1.856 177.302 175.510 -0.106 0.000 1.019 159 N CA 1.742 54.756 53.050 -0.060 0.000 0.857 159 N CB -0.212 38.228 38.487 -0.079 0.000 0.997 159 N HN 0.408 nan 8.380 nan 0.000 0.426 160 A N 0.606 123.328 122.820 -0.163 0.000 2.015 160 A HA 0.011 4.331 4.320 -0.000 0.000 0.219 160 A C 2.041 179.585 177.584 -0.067 0.000 1.163 160 A CA 0.751 52.692 52.037 -0.161 0.000 0.646 160 A CB -0.252 18.630 19.000 -0.197 0.000 0.806 160 A HN 0.222 nan 8.150 nan 0.000 0.448 161 L N 0.340 121.546 121.223 -0.028 0.000 2.667 161 L HA 0.103 4.443 4.340 -0.000 0.000 0.232 161 L C 1.187 178.052 176.870 -0.008 0.000 1.138 161 L CA 0.126 54.964 54.840 -0.004 0.000 0.921 161 L CB 0.061 42.136 42.059 0.027 0.000 1.180 161 L HN 0.511 nan 8.230 nan 0.000 0.487 162 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 58.199 58.200 -0.002 0.000 1.107 162 S CB 0.000 63.201 63.200 0.002 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517