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_A 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 0.000 176.241 176.300 -0.098 0.000 1.140 1 M CA 0.000 55.235 55.300 -0.108 0.000 0.988 1 M CB 0.000 32.529 32.600 -0.118 0.000 1.302 2 K N 2.676 123.029 120.400 -0.077 0.000 3.908 2 K HA -0.127 4.193 4.320 -0.000 0.000 0.279 2 K C -0.562 175.992 176.600 -0.077 0.000 0.889 2 K CA 1.676 57.922 56.287 -0.068 0.000 0.974 2 K CB -0.388 32.079 32.500 -0.055 0.000 1.646 2 K HN 0.555 nan 8.250 nan 0.000 0.435 3 T N 1.471 115.981 114.554 -0.072 0.000 2.894 3 T HA 0.391 4.741 4.350 -0.000 0.000 0.309 3 T C -2.208 172.447 174.700 -0.076 0.000 1.208 3 T CA -1.809 60.247 62.100 -0.074 0.000 1.016 3 T CB 1.951 70.769 68.868 -0.083 0.000 1.192 3 T HN 0.065 nan 8.240 nan 0.000 0.491 4 P HA -0.094 nan 4.420 nan 0.000 0.215 4 P C 1.770 179.005 177.300 -0.108 0.000 1.163 4 P CA 1.140 64.182 63.100 -0.097 0.000 0.894 4 P CB -0.013 31.612 31.700 -0.126 0.000 0.791 5 L N -1.286 119.858 121.223 -0.132 0.000 2.017 5 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 5 L C 2.565 179.390 176.870 -0.075 0.000 1.073 5 L CA 2.462 57.233 54.840 -0.115 0.000 0.745 5 L CB -1.871 40.118 42.059 -0.117 0.000 0.894 5 L HN 0.183 nan 8.230 nan 0.000 0.432 6 T N -4.327 110.185 114.554 -0.070 0.000 2.896 6 T HA -0.151 4.199 4.350 -0.000 0.000 0.263 6 T C 1.502 176.169 174.700 -0.054 0.000 1.050 6 T CA 1.092 63.157 62.100 -0.058 0.000 1.140 6 T CB -0.292 68.540 68.868 -0.059 0.000 0.877 6 T HN 0.121 nan 8.240 nan 0.000 0.457 7 D N 2.024 122.391 120.400 -0.056 0.000 2.116 7 D HA -0.025 4.615 4.640 -0.000 0.000 0.193 7 D C 2.382 178.655 176.300 -0.044 0.000 0.998 7 D CA 1.618 55.589 54.000 -0.047 0.000 0.836 7 D CB -0.588 40.184 40.800 -0.047 0.000 0.951 7 D HN 0.523 nan 8.370 nan 0.000 0.449 8 A N -0.197 122.593 122.820 -0.050 0.000 1.865 8 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 8 A C 2.530 180.090 177.584 -0.041 0.000 1.191 8 A CA 1.762 53.771 52.037 -0.045 0.000 0.623 8 A CB -0.981 17.986 19.000 -0.055 0.000 0.826 8 A HN 0.181 nan 8.150 nan 0.000 0.444 9 V N -0.469 119.419 119.914 -0.044 0.000 2.287 9 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 9 V C 2.810 178.877 176.094 -0.045 0.000 1.053 9 V CA 2.347 64.621 62.300 -0.044 0.000 1.027 9 V CB -0.897 30.900 31.823 -0.044 0.000 0.646 9 V HN 0.587 nan 8.190 nan 0.000 0.447 10 S N -0.160 115.514 115.700 -0.043 0.000 2.359 10 S HA -0.248 4.222 4.470 -0.000 0.000 0.223 10 S C 2.107 176.686 174.600 -0.035 0.000 1.039 10 S CA 2.330 60.507 58.200 -0.040 0.000 1.042 10 S CB -0.434 62.743 63.200 -0.038 0.000 0.915 10 S HN 0.820 nan 8.310 nan 0.000 0.439 11 T N 2.172 116.708 114.554 -0.031 0.000 2.674 11 T HA -0.061 4.289 4.350 -0.000 0.000 0.265 11 T C 2.061 176.746 174.700 -0.026 0.000 1.039 11 T CA 1.280 63.365 62.100 -0.025 0.000 1.150 11 T CB -0.871 67.985 68.868 -0.020 0.000 0.864 11 T HN 0.455 nan 8.240 nan 0.000 0.427 12 A N 2.170 124.974 122.820 -0.028 0.000 1.884 12 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 12 A C 2.195 179.752 177.584 -0.045 0.000 1.197 12 A CA 2.313 54.333 52.037 -0.029 0.000 0.637 12 A CB -1.175 17.808 19.000 -0.029 0.000 0.827 12 A HN 0.487 nan 8.150 nan 0.000 0.450 13 D N -0.277 120.089 120.400 -0.056 0.000 2.123 13 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 13 D C 2.355 178.626 176.300 -0.049 0.000 0.992 13 D CA 2.036 55.997 54.000 -0.065 0.000 0.833 13 D CB -0.165 40.596 40.800 -0.063 0.000 0.954 13 D HN 0.514 nan 8.370 nan 0.000 0.455 14 S N -0.746 114.932 115.700 -0.037 0.000 2.423 14 S HA -0.172 4.298 4.470 -0.000 0.000 0.231 14 S C 1.681 176.267 174.600 -0.023 0.000 1.014 14 S CA 0.780 58.963 58.200 -0.028 0.000 0.965 14 S CB -0.408 62.778 63.200 -0.024 0.000 0.785 14 S HN 0.344 nan 8.310 nan 0.000 0.495 15 Q N 0.639 120.426 119.800 -0.022 0.000 2.320 15 Q HA 0.386 4.726 4.340 -0.000 0.000 0.201 15 Q C 1.178 177.170 176.000 -0.014 0.000 0.910 15 Q CA 0.219 56.014 55.803 -0.013 0.000 0.946 15 Q CB 0.038 28.773 28.738 -0.006 0.000 1.062 15 Q HN 0.705 nan 8.270 nan 0.000 0.503 16 G N 2.226 111.008 108.800 -0.030 0.000 2.225 16 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.267 16 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.267 16 G C -0.218 174.659 174.900 -0.040 0.000 1.024 16 G CA 0.550 45.626 45.100 -0.042 0.000 0.784 16 G HN 0.402 nan 8.290 nan 0.000 0.507 17 R N -1.346 119.134 120.500 -0.032 0.000 2.711 17 R HA 0.745 5.085 4.340 -0.000 0.000 0.284 17 R C -0.151 176.148 176.300 -0.002 0.000 0.968 17 R CA -1.237 54.878 56.100 0.024 0.000 0.924 17 R CB 1.195 31.534 30.300 0.065 0.000 1.162 17 R HN -0.023 nan 8.270 nan 0.000 0.465 18 F N 1.272 121.215 119.950 -0.012 0.000 2.586 18 F HA 0.061 4.588 4.527 -0.000 0.000 0.344 18 F C 0.935 176.725 175.800 -0.016 0.000 1.188 18 F CA -0.054 57.938 58.000 -0.013 0.000 1.359 18 F CB 0.376 39.369 39.000 -0.012 0.000 1.129 18 F HN 0.228 nan 8.300 nan 0.000 0.609 19 L N 2.544 123.870 121.223 0.173 0.000 2.462 19 L HA 0.161 4.501 4.340 -0.000 0.000 0.272 19 L C 0.519 177.435 176.870 0.076 0.000 1.166 19 L CA -0.165 54.724 54.840 0.081 0.000 0.880 19 L CB 0.124 42.210 42.059 0.045 0.000 1.142 19 L HN 0.739 nan 8.230 nan 0.000 0.473 20 S N 0.612 116.336 115.700 0.040 0.000 2.748 20 S HA 0.281 4.751 4.470 -0.000 0.000 0.299 20 S C 1.205 175.804 174.600 -0.002 0.000 1.119 20 S CA -0.078 58.137 58.200 0.024 0.000 0.997 20 S CB 1.432 64.647 63.200 0.025 0.000 1.223 20 S HN 0.671 nan 8.310 nan 0.000 0.541 21 S N 0.231 115.930 115.700 -0.002 0.000 2.400 21 S HA -0.142 4.328 4.470 -0.000 0.000 0.232 21 S C 1.702 176.293 174.600 -0.015 0.000 1.025 21 S CA 1.867 60.062 58.200 -0.010 0.000 0.993 21 S CB -1.800 61.408 63.200 0.015 0.000 0.808 21 S HN 0.784 nan 8.310 nan 0.000 0.478 22 T N 2.511 117.063 114.554 -0.004 0.000 2.607 22 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 22 T C 1.700 176.385 174.700 -0.024 0.000 1.049 22 T CA 2.086 64.183 62.100 -0.004 0.000 1.162 22 T CB -0.608 68.260 68.868 -0.000 0.000 0.863 22 T HN 0.596 nan 8.240 nan 0.000 0.424 23 E N 0.523 120.703 120.200 -0.034 0.000 2.150 23 E HA -0.012 4.338 4.350 -0.000 0.000 0.193 23 E C 2.191 178.733 176.600 -0.097 0.000 0.985 23 E CA 0.492 56.861 56.400 -0.052 0.000 0.814 23 E CB -0.265 29.412 29.700 -0.038 0.000 0.752 23 E HN 0.387 nan 8.360 nan 0.000 0.466 24 I N 0.803 121.294 120.570 -0.132 0.000 2.226 24 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 24 I C 2.138 178.027 176.117 -0.380 0.000 1.100 24 I CA 1.465 62.590 61.300 -0.293 0.000 1.374 24 I CB -1.053 36.756 38.000 -0.319 0.000 1.057 24 I HN 0.218 nan 8.210 nan 0.000 0.413 25 Q N 0.292 120.002 119.800 -0.150 0.000 2.084 25 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 25 Q C 2.468 178.482 176.000 0.024 0.000 0.978 25 Q CA 1.473 57.291 55.803 0.025 0.000 0.844 25 Q CB -0.090 28.700 28.738 0.087 0.000 0.898 25 Q HN 0.336 nan 8.270 nan 0.000 0.426 26 V N 0.891 120.784 119.914 -0.034 0.000 2.252 26 V HA -0.347 3.773 4.120 -0.000 0.000 0.249 26 V C 2.262 178.306 176.094 -0.084 0.000 1.056 26 V CA 2.000 64.273 62.300 -0.046 0.000 1.022 26 V CB -1.118 30.668 31.823 -0.062 0.000 0.641 26 V HN 0.458 nan 8.190 nan 0.000 0.445 27 A N -0.478 122.261 122.820 -0.135 0.000 1.908 27 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 27 A C 2.051 179.627 177.584 -0.014 0.000 1.181 27 A CA 1.892 53.807 52.037 -0.204 0.000 0.627 27 A CB -0.727 18.219 19.000 -0.090 0.000 0.818 27 A HN 0.424 nan 8.150 nan 0.000 0.445 28 F N 0.419 120.422 119.950 0.089 0.000 2.043 28 F HA -0.187 4.340 4.527 -0.000 0.000 0.297 28 F C 2.700 178.536 175.800 0.060 0.000 1.118 28 F CA 0.893 58.966 58.000 0.121 0.000 1.202 28 F CB -1.441 37.606 39.000 0.079 0.000 0.965 28 F HN 0.265 nan 8.300 nan 0.000 0.482 29 G N -0.761 108.160 108.800 0.203 0.000 2.514 29 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.217 29 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.217 29 G C 1.766 176.679 174.900 0.021 0.000 1.198 29 G CA 1.360 46.510 45.100 0.084 0.000 0.780 29 G HN 0.269 nan 8.290 nan 0.000 0.565 30 R N 0.055 120.502 120.500 -0.088 0.000 2.080 30 R HA -0.050 4.290 4.340 -0.000 0.000 0.236 30 R C 2.291 178.508 176.300 -0.138 0.000 1.137 30 R CA 1.631 57.612 56.100 -0.199 0.000 0.943 30 R CB -0.957 29.092 30.300 -0.419 0.000 0.846 30 R HN 0.336 nan 8.270 nan 0.000 0.431 31 F N 0.875 120.873 119.950 0.080 0.000 2.234 31 F HA 0.033 4.560 4.527 -0.000 0.000 0.299 31 F C 2.516 178.355 175.800 0.064 0.000 1.087 31 F CA 1.162 59.207 58.000 0.075 0.000 1.340 31 F CB -0.565 38.496 39.000 0.102 0.000 1.031 31 F HN 0.071 nan 8.300 nan 0.000 0.500 32 R N 0.726 121.357 120.500 0.218 0.000 2.062 32 R HA -0.193 4.147 4.340 -0.000 0.000 0.231 32 R C 2.164 178.516 176.300 0.087 0.000 1.136 32 R CA 1.735 57.911 56.100 0.126 0.000 0.948 32 R CB -0.670 29.684 30.300 0.090 0.000 0.845 32 R HN 0.238 nan 8.270 nan 0.000 0.430 33 Q N 0.364 120.204 119.800 0.067 0.000 2.124 33 Q HA -0.036 4.304 4.340 -0.000 0.000 0.202 33 Q C 1.870 177.906 176.000 0.060 0.000 0.977 33 Q CA 2.132 57.963 55.803 0.047 0.000 0.850 33 Q CB -0.406 28.349 28.738 0.028 0.000 0.901 33 Q HN 0.422 nan 8.270 nan 0.000 0.429 34 A N 0.344 123.212 122.820 0.080 0.000 1.986 34 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 34 A C 2.259 179.891 177.584 0.080 0.000 1.171 34 A CA 1.987 54.078 52.037 0.089 0.000 0.640 34 A CB -1.250 17.835 19.000 0.141 0.000 0.811 34 A HN 0.540 nan 8.150 nan 0.000 0.451 35 A N 0.006 122.873 122.820 0.078 0.000 1.849 35 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 35 A C 2.595 180.206 177.584 0.045 0.000 1.202 35 A CA 2.811 54.883 52.037 0.058 0.000 0.629 35 A CB -1.368 17.663 19.000 0.050 0.000 0.834 35 A HN 1.260 nan 8.150 nan 0.000 0.447 36 A N -0.785 122.059 122.820 0.040 0.000 1.892 36 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 36 A C 2.517 180.123 177.584 0.036 0.000 1.188 36 A CA 2.366 54.422 52.037 0.031 0.000 0.631 36 A CB -1.627 17.387 19.000 0.024 0.000 0.822 36 A HN 0.929 nan 8.150 nan 0.000 0.447 37 G N -0.217 108.612 108.800 0.049 0.000 2.459 37 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 37 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 37 G C 1.558 176.489 174.900 0.052 0.000 1.183 37 G CA 1.180 46.317 45.100 0.061 0.000 0.776 37 G HN 0.455 nan 8.290 nan 0.000 0.552 38 L N 0.412 121.666 121.223 0.051 0.000 2.141 38 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 38 L C 3.154 180.047 176.870 0.038 0.000 1.094 38 L CA 0.884 55.752 54.840 0.047 0.000 0.763 38 L CB -0.402 41.687 42.059 0.050 0.000 0.908 38 L HN 0.189 nan 8.230 nan 0.000 0.437 39 S N -0.057 115.663 115.700 0.034 0.000 2.351 39 S HA -0.225 4.245 4.470 -0.000 0.000 0.220 39 S C 2.239 176.852 174.600 0.021 0.000 1.035 39 S CA 1.427 59.642 58.200 0.026 0.000 1.031 39 S CB -0.307 62.907 63.200 0.023 0.000 0.928 39 S HN 0.493 nan 8.310 nan 0.000 0.433 40 A N 1.390 124.219 122.820 0.015 0.000 1.927 40 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 40 A C 2.321 179.909 177.584 0.007 0.000 1.185 40 A CA 2.148 54.184 52.037 -0.002 0.000 0.639 40 A CB -1.201 17.792 19.000 -0.011 0.000 0.820 40 A HN 0.588 nan 8.150 nan 0.000 0.451 41 A N -1.117 121.716 122.820 0.023 0.000 1.877 41 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 41 A C 2.323 179.924 177.584 0.029 0.000 1.186 41 A CA 2.340 54.394 52.037 0.028 0.000 0.620 41 A CB -1.370 17.656 19.000 0.043 0.000 0.822 41 A HN 0.467 nan 8.150 nan 0.000 0.443 42 T N 0.594 115.167 114.554 0.030 0.000 2.684 42 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 42 T C 2.214 176.930 174.700 0.027 0.000 1.036 42 T CA 1.815 63.933 62.100 0.029 0.000 1.148 42 T CB -0.594 68.291 68.868 0.028 0.000 0.863 42 T HN 0.624 nan 8.240 nan 0.000 0.436 43 A N 1.508 124.342 122.820 0.024 0.000 1.851 43 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 43 A C 2.367 179.970 177.584 0.032 0.000 1.195 43 A CA 1.463 53.515 52.037 0.026 0.000 0.622 43 A CB -1.054 17.959 19.000 0.021 0.000 0.831 43 A HN 0.471 nan 8.150 nan 0.000 0.444 44 L N -0.775 120.464 121.223 0.027 0.000 2.042 44 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 44 L C 2.830 179.722 176.870 0.037 0.000 1.076 44 L CA 1.870 56.732 54.840 0.037 0.000 0.749 44 L CB -1.043 41.031 42.059 0.026 0.000 0.893 44 L HN 0.386 nan 8.230 nan 0.000 0.432 45 T N -0.892 113.679 114.554 0.028 0.000 2.720 45 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 45 T C 2.129 176.848 174.700 0.031 0.000 1.037 45 T CA 1.815 63.932 62.100 0.027 0.000 1.144 45 T CB -0.220 68.665 68.868 0.028 0.000 0.864 45 T HN 0.551 nan 8.240 nan 0.000 0.444 46 S N 1.618 117.337 115.700 0.032 0.000 2.387 46 S HA 0.135 4.605 4.470 -0.000 0.000 0.226 46 S C 2.143 176.764 174.600 0.035 0.000 1.026 46 S CA 0.796 59.014 58.200 0.031 0.000 0.972 46 S CB -0.392 62.825 63.200 0.028 0.000 0.814 46 S HN 0.437 nan 8.310 nan 0.000 0.477 47 A N 0.999 123.844 122.820 0.042 0.000 2.261 47 A HA 0.663 4.983 4.320 -0.000 0.000 0.208 47 A C 2.115 179.733 177.584 0.056 0.000 1.223 47 A CA 0.865 52.932 52.037 0.051 0.000 0.833 47 A CB -1.175 17.861 19.000 0.060 0.000 0.830 47 A HN 0.815 nan 8.150 nan 0.000 0.483 48 A N 0.959 123.807 122.820 0.047 0.000 1.869 48 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 48 A C 1.782 179.392 177.584 0.045 0.000 1.203 48 A CA 2.088 54.152 52.037 0.045 0.000 0.638 48 A CB -0.534 18.485 19.000 0.032 0.000 0.831 48 A HN 0.499 nan 8.150 nan 0.000 0.450 49 D N -0.170 120.252 120.400 0.035 0.000 2.097 49 D HA -0.004 4.636 4.640 -0.000 0.000 0.197 49 D C 2.259 178.580 176.300 0.035 0.000 0.984 49 D CA 1.551 55.568 54.000 0.028 0.000 0.826 49 D CB -0.739 40.073 40.800 0.020 0.000 0.973 49 D HN 0.443 nan 8.370 nan 0.000 0.460 50 A N 0.855 123.703 122.820 0.046 0.000 1.940 50 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 50 A C 2.396 180.042 177.584 0.104 0.000 1.176 50 A CA 1.101 53.175 52.037 0.063 0.000 0.631 50 A CB -0.834 18.204 19.000 0.064 0.000 0.814 50 A HN 0.200 nan 8.150 nan 0.000 0.446 51 L N -0.800 120.494 121.223 0.118 0.000 2.056 51 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 51 L C 2.470 179.424 176.870 0.140 0.000 1.078 51 L CA 1.132 56.087 54.840 0.191 0.000 0.749 51 L CB -0.441 41.714 42.059 0.160 0.000 0.901 51 L HN 0.379 nan 8.230 nan 0.000 0.433 52 I N -0.853 119.753 120.570 0.059 0.000 2.163 52 I HA -0.263 3.907 4.170 -0.000 0.000 0.240 52 I C 2.606 178.676 176.117 -0.079 0.000 1.081 52 I CA 1.321 62.621 61.300 0.001 0.000 1.353 52 I CB -0.359 37.642 38.000 0.002 0.000 1.054 52 I HN 0.176 nan 8.210 nan 0.000 0.407 53 S N 1.037 116.698 115.700 -0.066 0.000 2.348 53 S HA -0.133 4.337 4.470 -0.000 0.000 0.221 53 S C 2.213 176.688 174.600 -0.209 0.000 1.033 53 S CA 1.311 59.447 58.200 -0.106 0.000 1.010 53 S CB -1.156 62.014 63.200 -0.052 0.000 0.891 53 S HN 0.617 nan 8.310 nan 0.000 0.442 54 G N 1.976 110.665 108.800 -0.185 0.000 2.529 54 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.219 54 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.219 54 G C 1.600 175.816 174.900 -1.139 0.000 1.177 54 G CA 1.364 46.198 45.100 -0.443 0.000 0.773 54 G HN 0.624 nan 8.290 nan 0.000 0.573 55 A N 1.301 123.603 122.820 -0.863 0.000 1.841 55 A HA 0.147 4.467 4.320 -0.000 0.000 0.216 55 A C 2.924 180.184 177.584 -0.540 0.000 1.199 55 A CA 3.018 54.674 52.037 -0.636 0.000 0.621 55 A CB -1.231 17.694 19.000 -0.124 0.000 0.835 55 A HN 1.142 nan 8.150 nan 0.000 0.445 56 A N -1.447 121.093 122.820 -0.467 0.000 1.927 56 A HA -0.307 4.013 4.320 -0.000 0.000 0.220 56 A C 2.152 179.137 177.584 -0.998 0.000 1.185 56 A CA 2.521 54.142 52.037 -0.693 0.000 0.639 56 A CB -0.610 18.085 19.000 -0.510 0.000 0.820 56 A HN 0.554 nan 8.150 nan 0.000 0.451 57 Q N -0.652 118.785 119.800 -0.604 0.000 2.167 57 Q HA 0.063 4.403 4.340 -0.000 0.000 0.202 57 Q C 2.094 177.886 176.000 -0.347 0.000 0.970 57 Q CA 1.742 57.322 55.803 -0.372 0.000 0.855 57 Q CB -0.620 27.989 28.738 -0.215 0.000 0.911 57 Q HN 0.602 nan 8.270 nan 0.000 0.438 58 A N -0.794 121.755 122.820 -0.453 0.000 1.902 58 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 58 A C 2.227 179.679 177.584 -0.220 0.000 1.181 58 A CA 1.628 53.483 52.037 -0.304 0.000 0.623 58 A CB -0.806 18.005 19.000 -0.316 0.000 0.818 58 A HN 0.245 nan 8.150 nan 0.000 0.443 59 V N -0.928 118.807 119.914 -0.298 0.000 2.261 59 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 59 V C 2.434 178.478 176.094 -0.082 0.000 1.047 59 V CA 1.994 64.202 62.300 -0.153 0.000 1.015 59 V CB -1.217 30.437 31.823 -0.281 0.000 0.642 59 V HN 0.645 nan 8.190 nan 0.000 0.446 60 Y N 1.097 121.294 120.300 -0.170 0.000 2.241 60 Y HA -0.196 4.354 4.550 -0.000 0.000 0.286 60 Y C 2.521 178.321 175.900 -0.167 0.000 1.166 60 Y CA 0.905 58.890 58.100 -0.193 0.000 1.203 60 Y CB -1.294 37.057 38.460 -0.181 0.000 0.977 60 Y HN 0.351 nan 8.280 nan 0.000 0.529 61 N N -0.791 117.894 118.700 -0.025 0.000 2.106 61 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 61 N C 2.195 177.613 175.510 -0.152 0.000 1.029 61 N CA 1.441 54.446 53.050 -0.075 0.000 0.848 61 N CB -0.660 37.779 38.487 -0.079 0.000 1.007 61 N HN 0.239 nan 8.380 nan 0.000 0.423 62 S N -0.469 115.074 115.700 -0.261 0.000 2.402 62 S HA 0.005 4.475 4.470 -0.000 0.000 0.229 62 S C 0.074 174.224 174.600 -0.751 0.000 1.021 62 S CA 0.859 58.724 58.200 -0.559 0.000 0.974 62 S CB -0.055 62.680 63.200 -0.774 0.000 0.800 62 S HN 0.222 nan 8.310 nan 0.000 0.484 63 F N 1.118 120.998 119.950 -0.117 0.000 2.564 63 F HA 0.416 4.943 4.527 -0.000 0.000 0.329 63 F C -1.914 173.632 175.800 -0.423 0.000 1.458 63 F CA -2.120 55.714 58.000 -0.278 0.000 1.117 63 F CB 1.270 39.962 39.000 -0.513 0.000 1.383 63 F HN 0.034 nan 8.300 nan 0.000 0.571 64 P HA -0.262 nan 4.420 nan 0.000 0.218 64 P C 1.599 178.829 177.300 -0.118 0.000 1.146 64 P CA 1.639 64.688 63.100 -0.085 0.000 0.813 64 P CB -0.277 31.409 31.700 -0.024 0.000 0.778 65 Y N 0.653 120.956 120.300 0.006 0.000 2.384 65 Y HA -0.153 4.397 4.550 -0.000 0.000 0.289 65 Y C 1.980 177.789 175.900 -0.151 0.000 1.152 65 Y CA 1.536 59.597 58.100 -0.065 0.000 1.258 65 Y CB -2.550 35.896 38.460 -0.023 0.000 0.979 65 Y HN -0.011 nan 8.280 nan 0.000 0.549 66 T N -2.966 111.245 114.554 -0.572 0.000 3.113 66 T HA -0.071 4.279 4.350 -0.000 0.000 0.263 66 T C 1.342 175.862 174.700 -0.301 0.000 1.143 66 T CA 1.020 62.874 62.100 -0.409 0.000 1.090 66 T CB -0.790 67.648 68.868 -0.716 0.000 0.922 66 T HN 0.636 nan 8.240 nan 0.000 0.521 67 T N -1.648 112.722 114.554 -0.306 0.000 3.023 67 T HA 0.134 4.484 4.350 -0.000 0.000 0.253 67 T C 1.996 176.569 174.700 -0.211 0.000 1.038 67 T CA 0.291 62.194 62.100 -0.329 0.000 0.962 67 T CB -0.600 68.030 68.868 -0.397 0.000 1.018 67 T HN 0.694 nan 8.240 nan 0.000 0.521 68 C N -0.001 119.201 119.300 -0.163 0.000 3.019 68 C HA 0.562 5.022 4.460 -0.000 0.000 0.295 68 C C 1.080 175.986 174.990 -0.140 0.000 1.256 68 C CA -1.002 57.941 59.018 -0.125 0.000 1.706 68 C CB -1.172 26.516 27.740 -0.087 0.000 2.153 68 C HN 0.396 nan 8.230 nan 0.000 0.618 69 M N 3.030 122.487 119.600 -0.239 0.000 2.252 69 M HA 0.144 4.624 4.480 -0.000 0.000 0.348 69 M C 0.089 176.285 176.300 -0.174 0.000 1.334 69 M CA 0.875 55.969 55.300 -0.343 0.000 1.071 69 M CB 0.566 32.632 32.600 -0.889 0.000 1.763 69 M HN 0.407 nan 8.290 nan 0.000 0.452 70 Q N 1.972 121.727 119.800 -0.074 0.000 2.394 70 Q HA 0.535 4.875 4.340 -0.000 0.000 0.248 70 Q C 0.373 176.460 176.000 0.146 0.000 0.992 70 Q CA 0.376 56.194 55.803 0.026 0.000 0.888 70 Q CB 0.990 29.741 28.738 0.021 0.000 1.257 70 Q HN 0.960 nan 8.270 nan 0.000 0.462 71 G N 1.608 110.503 108.800 0.158 0.000 2.570 71 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.686 71 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.686 71 G C -2.436 172.609 174.900 0.240 0.000 1.257 71 G CA -0.605 44.615 45.100 0.201 0.000 0.846 71 G HN 0.425 nan 8.290 nan 0.000 0.627 72 P HA 0.051 nan 4.420 nan 0.000 0.227 72 P C 1.503 178.877 177.300 0.124 0.000 1.161 72 P CA 1.131 64.315 63.100 0.139 0.000 0.788 72 P CB 0.019 31.799 31.700 0.132 0.000 0.822 73 N N -1.125 117.614 118.700 0.065 0.000 2.515 73 N HA -0.104 4.636 4.740 -0.000 0.000 0.185 73 N C 0.038 175.463 175.510 -0.143 0.000 1.109 73 N CA 0.557 53.579 53.050 -0.047 0.000 0.903 73 N CB -0.697 37.691 38.487 -0.164 0.000 0.969 73 N HN 0.193 nan 8.380 nan 0.000 0.450 74 Y N -0.427 119.949 120.300 0.127 0.000 2.631 74 Y HA 0.655 5.205 4.550 -0.000 0.000 0.328 74 Y C 0.586 176.449 175.900 -0.061 0.000 1.118 74 Y CA -1.290 56.811 58.100 0.003 0.000 1.206 74 Y CB 1.272 39.740 38.460 0.014 0.000 1.337 74 Y HN 0.001 nan 8.280 nan 0.000 0.515 75 A N -0.036 122.802 122.820 0.029 0.000 2.911 75 A HA 0.591 4.911 4.320 -0.000 0.000 0.304 75 A C 1.098 178.577 177.584 -0.176 0.000 1.144 75 A CA 0.268 52.247 52.037 -0.097 0.000 0.988 75 A CB -0.976 17.928 19.000 -0.160 0.000 1.141 75 A HN 0.787 nan 8.150 nan 0.000 0.552 76 A N 0.201 122.965 122.820 -0.093 0.000 2.067 76 A HA 0.201 4.521 4.320 -0.000 0.000 0.217 76 A C 0.919 178.448 177.584 -0.092 0.000 1.156 76 A CA 1.150 53.117 52.037 -0.116 0.000 0.683 76 A CB -0.224 18.727 19.000 -0.083 0.000 0.808 76 A HN 0.634 nan 8.150 nan 0.000 0.455 77 D N -2.727 117.638 120.400 -0.058 0.000 2.494 77 D HA 0.357 4.997 4.640 -0.000 0.000 0.259 77 D C 0.667 176.934 176.300 -0.053 0.000 1.109 77 D CA -0.586 53.386 54.000 -0.046 0.000 1.040 77 D CB 0.265 41.056 40.800 -0.015 0.000 1.175 77 D HN -0.086 nan 8.370 nan 0.000 0.584 78 Q N -0.499 119.278 119.800 -0.038 0.000 2.172 78 Q HA -0.073 4.267 4.340 -0.000 0.000 0.200 78 Q C 1.972 177.961 176.000 -0.017 0.000 0.964 78 Q CA 1.447 57.231 55.803 -0.032 0.000 0.855 78 Q CB -0.110 28.614 28.738 -0.023 0.000 0.918 78 Q HN 0.535 nan 8.270 nan 0.000 0.444 79 R N -0.782 119.714 120.500 -0.007 0.000 2.083 79 R HA -0.122 4.218 4.340 -0.000 0.000 0.237 79 R C 1.932 178.236 176.300 0.006 0.000 1.137 79 R CA 1.666 57.769 56.100 0.004 0.000 0.951 79 R CB -0.694 29.614 30.300 0.014 0.000 0.851 79 R HN 0.419 nan 8.270 nan 0.000 0.434 80 G N 0.772 109.575 108.800 0.006 0.000 2.404 80 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.214 80 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.214 80 G C 1.388 176.292 174.900 0.006 0.000 1.189 80 G CA 0.633 45.741 45.100 0.013 0.000 0.789 80 G HN 0.226 nan 8.290 nan 0.000 0.533 81 K N 0.510 120.897 120.400 -0.021 0.000 2.189 81 K HA -0.147 4.172 4.320 -0.000 0.000 0.207 81 K C 2.003 178.627 176.600 0.040 0.000 1.046 81 K CA 1.823 58.113 56.287 0.006 0.000 0.928 81 K CB -0.113 32.358 32.500 -0.048 0.000 0.720 81 K HN 0.244 nan 8.250 nan 0.000 0.458 82 D N -0.437 119.968 120.400 0.009 0.000 2.120 82 D HA -0.074 4.566 4.640 -0.000 0.000 0.202 82 D C 1.702 177.990 176.300 -0.019 0.000 0.972 82 D CA 0.766 54.763 54.000 -0.004 0.000 0.837 82 D CB -0.014 40.779 40.800 -0.010 0.000 0.989 82 D HN 0.063 nan 8.370 nan 0.000 0.469 83 K N 0.665 121.059 120.400 -0.010 0.000 2.059 83 K HA -0.157 4.163 4.320 -0.000 0.000 0.212 83 K C 2.308 178.905 176.600 -0.005 0.000 1.050 83 K CA 0.659 56.937 56.287 -0.015 0.000 0.927 83 K CB -1.007 31.499 32.500 0.011 0.000 0.714 83 K HN 0.218 nan 8.250 nan 0.000 0.447 84 C N 0.804 120.118 119.300 0.024 0.000 2.429 84 C HA -0.077 4.383 4.460 -0.000 0.000 0.277 84 C C 2.880 177.862 174.990 -0.014 0.000 1.262 84 C CA 1.093 60.125 59.018 0.022 0.000 1.733 84 C CB -0.954 26.812 27.740 0.043 0.000 2.010 84 C HN 0.539 nan 8.230 nan 0.000 0.483 85 A N 0.300 123.105 122.820 -0.026 0.000 1.855 85 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 85 A C 2.362 179.890 177.584 -0.092 0.000 1.191 85 A CA 1.666 53.671 52.037 -0.053 0.000 0.613 85 A CB -0.885 18.092 19.000 -0.037 0.000 0.829 85 A HN 0.701 nan 8.150 nan 0.000 0.442 86 R N -0.282 120.130 120.500 -0.147 0.000 2.134 86 R HA -0.258 4.082 4.340 -0.000 0.000 0.248 86 R C 1.480 177.471 176.300 -0.515 0.000 1.143 86 R CA 2.376 58.269 56.100 -0.345 0.000 0.957 86 R CB -0.507 29.581 30.300 -0.353 0.000 0.867 86 R HN 0.507 nan 8.270 nan 0.000 0.441 87 D N 0.100 120.376 120.400 -0.207 0.000 2.097 87 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 87 D C 1.977 178.443 176.300 0.277 0.000 0.984 87 D CA 1.353 55.389 54.000 0.061 0.000 0.826 87 D CB -0.257 40.779 40.800 0.394 0.000 0.973 87 D HN 0.329 nan 8.370 nan 0.000 0.460 88 I N 1.088 121.782 120.570 0.207 0.000 2.208 88 I HA -0.218 3.951 4.170 -0.000 0.000 0.245 88 I C 2.534 178.755 176.117 0.172 0.000 1.097 88 I CA 1.385 62.803 61.300 0.198 0.000 1.363 88 I CB -0.752 37.277 38.000 0.049 0.000 1.051 88 I HN 0.031 nan 8.210 nan 0.000 0.413 89 G N 0.660 109.492 108.800 0.053 0.000 2.553 89 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 89 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 89 G C 1.456 176.450 174.900 0.158 0.000 1.195 89 G CA 0.981 46.108 45.100 0.044 0.000 0.779 89 G HN 0.205 nan 8.290 nan 0.000 0.577 90 Y N 0.270 120.604 120.300 0.057 0.000 2.081 90 Y HA -0.174 4.376 4.550 -0.000 0.000 0.280 90 Y C 2.736 178.616 175.900 -0.033 0.000 1.163 90 Y CA 0.798 58.888 58.100 -0.016 0.000 1.135 90 Y CB -1.476 36.961 38.460 -0.038 0.000 0.970 90 Y HN 0.299 nan 8.280 nan 0.000 0.498 91 Y N -0.869 119.542 120.300 0.184 0.000 2.081 91 Y HA -0.282 4.268 4.550 -0.000 0.000 0.280 91 Y C 2.562 178.504 175.900 0.070 0.000 1.163 91 Y CA 1.657 59.827 58.100 0.117 0.000 1.135 91 Y CB -1.075 37.468 38.460 0.138 0.000 0.970 91 Y HN 0.096 nan 8.280 nan 0.000 0.498 92 L N 0.426 121.783 121.223 0.222 0.000 2.012 92 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 92 L C 2.536 179.403 176.870 -0.005 0.000 1.073 92 L CA 1.841 56.750 54.840 0.116 0.000 0.748 92 L CB -0.731 41.389 42.059 0.101 0.000 0.891 92 L HN 0.132 nan 8.230 nan 0.000 0.431 93 R N -1.322 119.140 120.500 -0.064 0.000 2.083 93 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 93 R C 2.173 178.147 176.300 -0.543 0.000 1.137 93 R CA 1.966 57.885 56.100 -0.302 0.000 0.951 93 R CB -0.163 29.966 30.300 -0.286 0.000 0.851 93 R HN 0.299 nan 8.270 nan 0.000 0.434 94 M N 0.117 119.530 119.600 -0.312 0.000 2.108 94 M HA -0.152 4.328 4.480 -0.000 0.000 0.261 94 M C 2.316 178.545 176.300 -0.119 0.000 1.066 94 M CA 1.336 56.533 55.300 -0.172 0.000 1.107 94 M CB -0.828 31.739 32.600 -0.055 0.000 1.356 94 M HN 0.097 nan 8.290 nan 0.000 0.406 95 V N 0.693 120.569 119.914 -0.065 0.000 2.392 95 V HA -0.263 3.857 4.120 -0.000 0.000 0.249 95 V C 2.676 178.716 176.094 -0.090 0.000 1.059 95 V CA 2.229 64.502 62.300 -0.045 0.000 1.051 95 V CB -1.744 30.129 31.823 0.084 0.000 0.658 95 V HN 0.645 nan 8.190 nan 0.000 0.455 96 T N -2.474 112.025 114.554 -0.092 0.000 2.777 96 T HA -0.209 4.141 4.350 -0.000 0.000 0.266 96 T C 1.903 176.625 174.700 0.037 0.000 1.040 96 T CA 1.411 63.486 62.100 -0.042 0.000 1.141 96 T CB -0.521 68.318 68.868 -0.049 0.000 0.868 96 T HN 0.364 nan 8.240 nan 0.000 0.444 97 Y N 1.256 121.512 120.300 -0.074 0.000 2.181 97 Y HA 0.020 4.570 4.550 -0.000 0.000 0.288 97 Y C 3.193 178.983 175.900 -0.183 0.000 1.146 97 Y CA -0.736 57.316 58.100 -0.080 0.000 1.164 97 Y CB -1.426 37.019 38.460 -0.026 0.000 0.982 97 Y HN 0.357 nan 8.280 nan 0.000 0.515 98 C N -0.330 118.860 119.300 -0.184 0.000 2.429 98 C HA -0.159 4.301 4.460 -0.000 0.000 0.277 98 C C 2.916 177.586 174.990 -0.533 0.000 1.262 98 C CA 0.543 59.198 59.018 -0.606 0.000 1.733 98 C CB -1.446 25.460 27.740 -1.389 0.000 2.010 98 C HN 0.480 nan 8.230 nan 0.000 0.483 99 L N 0.395 121.434 121.223 -0.307 0.000 2.042 99 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 99 L C 2.441 179.324 176.870 0.021 0.000 1.076 99 L CA 1.661 56.500 54.840 -0.002 0.000 0.749 99 L CB -0.541 41.548 42.059 0.050 0.000 0.893 99 L HN 0.382 nan 8.230 nan 0.000 0.432 100 I N -0.234 120.343 120.570 0.012 0.000 2.142 100 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 100 I C 2.690 178.808 176.117 0.002 0.000 1.078 100 I CA 1.333 62.649 61.300 0.027 0.000 1.343 100 I CB -0.465 37.565 38.000 0.050 0.000 1.046 100 I HN 0.188 nan 8.210 nan 0.000 0.405 101 A N 0.205 123.005 122.820 -0.034 0.000 2.119 101 A HA 0.113 4.433 4.320 -0.000 0.000 0.217 101 A C 1.933 179.489 177.584 -0.046 0.000 1.153 101 A CA 1.113 53.117 52.037 -0.054 0.000 0.692 101 A CB -0.784 18.164 19.000 -0.087 0.000 0.799 101 A HN 0.659 nan 8.150 nan 0.000 0.458 102 G N -2.824 105.968 108.800 -0.014 0.000 2.136 102 G HA2 0.216 4.176 3.960 -0.000 0.000 0.242 102 G HA3 0.216 4.176 3.960 -0.000 0.000 0.242 102 G C 0.644 175.586 174.900 0.071 0.000 0.989 102 G CA 0.482 45.606 45.100 0.040 0.000 0.682 102 G HN 1.908 nan 8.290 nan 0.000 0.522 103 G N -2.482 106.339 108.800 0.034 0.000 2.495 103 G HA2 0.680 4.640 3.960 -0.000 0.000 0.294 103 G HA3 0.680 4.640 3.960 -0.000 0.000 0.294 103 G C 0.614 175.457 174.900 -0.094 0.000 1.397 103 G CA 0.869 45.998 45.100 0.048 0.000 0.790 103 G HN 1.249 nan 8.290 nan 0.000 0.486 104 T N -2.026 112.468 114.554 -0.099 0.000 3.118 104 T HA 0.177 4.527 4.350 -0.000 0.000 0.260 104 T C 2.366 176.952 174.700 -0.191 0.000 1.139 104 T CA 1.667 63.621 62.100 -0.244 0.000 1.085 104 T CB -0.105 68.433 68.868 -0.550 0.000 0.934 104 T HN 1.224 nan 8.240 nan 0.000 0.518 105 G N 3.054 111.759 108.800 -0.160 0.000 2.649 105 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.220 105 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.220 105 G C -0.548 174.211 174.900 -0.236 0.000 1.189 105 G CA 1.130 46.130 45.100 -0.166 0.000 0.777 105 G HN 0.480 nan 8.290 nan 0.000 0.602 106 P HA -0.048 nan 4.420 nan 0.000 0.218 106 P C 1.973 179.146 177.300 -0.212 0.000 1.149 106 P CA 1.083 63.995 63.100 -0.314 0.000 0.817 106 P CB -0.082 31.594 31.700 -0.040 0.000 0.785 107 M N -0.933 118.608 119.600 -0.098 0.000 2.288 107 M HA -0.102 4.378 4.480 -0.000 0.000 0.266 107 M C 1.089 177.375 176.300 -0.023 0.000 1.072 107 M CA 1.679 56.965 55.300 -0.024 0.000 1.132 107 M CB -0.296 32.321 32.600 0.028 0.000 1.386 107 M HN -0.197 nan 8.290 nan 0.000 0.432 108 D N 0.500 120.883 120.400 -0.029 0.000 2.117 108 D HA -0.199 4.441 4.640 -0.000 0.000 0.197 108 D C 1.724 177.969 176.300 -0.093 0.000 0.987 108 D CA 1.393 55.393 54.000 -0.001 0.000 0.829 108 D CB -0.106 40.691 40.800 -0.005 0.000 0.961 108 D HN 0.545 nan 8.370 nan 0.000 0.460 109 E N -1.260 118.798 120.200 -0.236 0.000 2.140 109 E HA -0.087 4.262 4.350 -0.000 0.000 0.191 109 E C 1.428 177.913 176.600 -0.192 0.000 0.973 109 E CA 0.313 56.539 56.400 -0.289 0.000 0.829 109 E CB 0.210 29.624 29.700 -0.478 0.000 0.781 109 E HN 0.240 nan 8.360 nan 0.000 0.466 110 Y N -0.470 119.798 120.300 -0.053 0.000 2.476 110 Y HA 0.136 4.686 4.550 -0.000 0.000 0.283 110 Y C 1.794 177.620 175.900 -0.123 0.000 1.109 110 Y CA 0.322 58.372 58.100 -0.084 0.000 1.246 110 Y CB 0.082 38.498 38.460 -0.073 0.000 1.068 110 Y HN 0.078 nan 8.280 nan 0.000 0.552 111 L N -1.969 119.256 121.223 0.004 0.000 2.641 111 L HA 0.222 4.562 4.340 -0.000 0.000 0.207 111 L C 1.669 178.485 176.870 -0.091 0.000 1.049 111 L CA 0.484 55.264 54.840 -0.101 0.000 0.866 111 L CB -0.096 41.828 42.059 -0.225 0.000 1.264 111 L HN -0.066 nan 8.230 nan 0.000 0.483 112 I N 1.281 121.821 120.570 -0.050 0.000 2.286 112 I HA -0.055 4.115 4.170 -0.000 0.000 0.245 112 I C 1.318 177.420 176.117 -0.025 0.000 1.104 112 I CA 0.657 61.940 61.300 -0.027 0.000 1.397 112 I CB -0.193 37.818 38.000 0.019 0.000 1.072 112 I HN 0.238 nan 8.210 nan 0.000 0.417 113 A N 0.841 123.649 122.820 -0.020 0.000 2.484 113 A HA 0.401 4.721 4.320 -0.000 0.000 0.268 113 A C 1.247 178.822 177.584 -0.014 0.000 1.114 113 A CA 0.664 52.691 52.037 -0.017 0.000 0.780 113 A CB -0.723 18.267 19.000 -0.018 0.000 1.061 113 A HN 0.738 nan 8.150 nan 0.000 0.505 114 G N 2.110 110.904 108.800 -0.011 0.000 2.194 114 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.236 114 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.236 114 G C 0.899 175.797 174.900 -0.003 0.000 0.987 114 G CA 0.503 45.601 45.100 -0.003 0.000 0.635 114 G HN 0.973 nan 8.290 nan 0.000 0.520 115 I N 1.941 122.499 120.570 -0.019 0.000 2.151 115 I HA -0.057 4.113 4.170 -0.000 0.000 0.243 115 I C 2.268 178.378 176.117 -0.013 0.000 1.080 115 I CA 2.599 63.883 61.300 -0.027 0.000 1.339 115 I CB -0.232 37.741 38.000 -0.044 0.000 1.039 115 I HN 0.243 nan 8.210 nan 0.000 0.409 116 D N 0.261 120.654 120.400 -0.013 0.000 2.149 116 D HA -0.243 4.397 4.640 -0.000 0.000 0.194 116 D C 2.165 178.467 176.300 0.003 0.000 1.001 116 D CA 1.559 55.552 54.000 -0.012 0.000 0.849 116 D CB -0.161 40.630 40.800 -0.015 0.000 0.939 116 D HN 0.504 nan 8.370 nan 0.000 0.449 117 E N -0.263 119.945 120.200 0.014 0.000 2.107 117 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 117 E C 2.284 178.927 176.600 0.071 0.000 0.982 117 E CA 0.216 56.634 56.400 0.030 0.000 0.809 117 E CB 0.165 29.882 29.700 0.028 0.000 0.756 117 E HN 0.021 nan 8.360 nan 0.000 0.459 118 V N 1.833 121.800 119.914 0.089 0.000 2.295 118 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 118 V C 1.719 177.935 176.094 0.202 0.000 1.049 118 V CA 1.734 64.142 62.300 0.180 0.000 1.024 118 V CB -0.446 31.431 31.823 0.090 0.000 0.648 118 V HN 0.300 nan 8.190 nan 0.000 0.447 119 N N -0.236 118.517 118.700 0.088 0.000 2.188 119 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 119 N C 1.949 177.480 175.510 0.034 0.000 1.018 119 N CA 1.073 54.157 53.050 0.057 0.000 0.858 119 N CB -0.384 38.097 38.487 -0.009 0.000 0.989 119 N HN 0.382 nan 8.380 nan 0.000 0.426 120 R N 0.478 120.989 120.500 0.019 0.000 2.061 120 R HA -0.030 4.310 4.340 -0.000 0.000 0.230 120 R C 1.775 178.067 176.300 -0.013 0.000 1.140 120 R CA 1.538 57.632 56.100 -0.010 0.000 0.940 120 R CB -0.469 29.823 30.300 -0.014 0.000 0.839 120 R HN 0.165 nan 8.270 nan 0.000 0.429 121 T N 0.492 115.044 114.554 -0.003 0.000 2.635 121 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 121 T C 1.341 175.903 174.700 -0.231 0.000 1.040 121 T CA 1.689 63.720 62.100 -0.116 0.000 1.156 121 T CB -0.272 68.519 68.868 -0.128 0.000 0.863 121 T HN 0.188 nan 8.240 nan 0.000 0.430 122 F N 0.856 120.801 119.950 -0.008 0.000 2.797 122 F HA 0.261 4.788 4.527 -0.000 0.000 0.302 122 F C 0.965 176.749 175.800 -0.025 0.000 1.130 122 F CA -0.079 57.920 58.000 -0.001 0.000 1.387 122 F CB -0.288 38.727 39.000 0.024 0.000 1.107 122 F HN 0.133 nan 8.300 nan 0.000 0.577 123 E N 0.997 121.237 120.200 0.067 0.000 2.340 123 E HA -0.203 4.147 4.350 -0.000 0.000 0.240 123 E C -0.804 175.734 176.600 -0.104 0.000 1.154 123 E CA -0.033 56.348 56.400 -0.032 0.000 0.717 123 E CB -1.541 28.134 29.700 -0.042 0.000 1.250 123 E HN 0.330 nan 8.360 nan 0.000 0.386 124 L N 0.382 121.544 121.223 -0.102 0.000 2.325 124 L HA 0.450 4.789 4.340 -0.000 0.000 0.278 124 L C 0.569 177.101 176.870 -0.563 0.000 1.023 124 L CA -0.672 54.030 54.840 -0.231 0.000 0.811 124 L CB 1.842 43.994 42.059 0.156 0.000 1.249 124 L HN 0.022 nan 8.230 nan 0.000 0.431 125 S N 2.443 117.260 115.700 -1.473 0.000 2.499 125 S HA 0.375 4.845 4.470 -0.000 0.000 0.279 125 S C -1.820 172.385 174.600 -0.658 0.000 1.219 125 S CA -1.391 56.078 58.200 -1.217 0.000 1.062 125 S CB 1.379 63.513 63.200 -1.777 0.000 0.978 125 S HN 0.360 nan 8.310 nan 0.000 0.489 126 P HA -0.012 nan 4.420 nan 0.000 0.220 126 P C 1.302 178.581 177.300 -0.036 0.000 1.148 126 P CA 0.783 63.856 63.100 -0.044 0.000 0.803 126 P CB 0.085 31.755 31.700 -0.050 0.000 0.782 127 S N -1.550 114.048 115.700 -0.171 0.000 2.400 127 S HA -0.155 4.315 4.470 -0.000 0.000 0.232 127 S C 1.441 176.066 174.600 0.041 0.000 1.025 127 S CA 0.937 59.113 58.200 -0.040 0.000 0.993 127 S CB -0.846 62.328 63.200 -0.044 0.000 0.808 127 S HN 0.225 nan 8.310 nan 0.000 0.478 128 W N 0.944 122.034 121.300 -0.350 0.000 2.354 128 W HA -0.013 4.647 4.660 -0.000 0.000 0.315 128 W C 2.045 178.422 176.519 -0.237 0.000 1.206 128 W CA 0.201 57.297 57.345 -0.416 0.000 1.290 128 W CB -1.748 27.360 29.460 -0.586 0.000 1.152 128 W HN 0.383 nan 8.180 nan 0.000 0.489 129 Y N 0.142 120.494 120.300 0.088 0.000 2.224 129 Y HA -0.160 4.390 4.550 -0.000 0.000 0.289 129 Y C 2.510 178.346 175.900 -0.107 0.000 1.146 129 Y CA 1.348 59.384 58.100 -0.107 0.000 1.182 129 Y CB -1.276 37.034 38.460 -0.250 0.000 0.983 129 Y HN -0.166 nan 8.280 nan 0.000 0.524 130 I N -0.033 120.613 120.570 0.127 0.000 2.248 130 I HA -0.322 3.848 4.170 -0.000 0.000 0.248 130 I C 2.396 178.588 176.117 0.125 0.000 1.107 130 I CA 1.809 63.172 61.300 0.106 0.000 1.373 130 I CB -0.211 37.858 38.000 0.115 0.000 1.055 130 I HN 0.210 nan 8.210 nan 0.000 0.418 131 E N 1.135 121.442 120.200 0.178 0.000 2.112 131 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 131 E C 2.120 178.781 176.600 0.103 0.000 0.979 131 E CA 1.310 57.810 56.400 0.167 0.000 0.814 131 E CB -0.114 29.744 29.700 0.263 0.000 0.762 131 E HN 0.389 nan 8.360 nan 0.000 0.460 132 A N 0.692 123.539 122.820 0.045 0.000 1.883 132 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 132 A C 2.253 179.891 177.584 0.090 0.000 1.186 132 A CA 1.647 53.693 52.037 0.014 0.000 0.624 132 A CB -0.833 18.134 19.000 -0.055 0.000 0.822 132 A HN 0.343 nan 8.150 nan 0.000 0.444 133 L N -0.926 120.333 121.223 0.059 0.000 2.056 133 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 133 L C 2.561 179.498 176.870 0.112 0.000 1.078 133 L CA 1.663 56.557 54.840 0.089 0.000 0.749 133 L CB -0.484 41.616 42.059 0.069 0.000 0.901 133 L HN 0.317 nan 8.230 nan 0.000 0.433 134 K N -0.680 119.782 120.400 0.103 0.000 2.103 134 K HA -0.249 4.071 4.320 -0.000 0.000 0.207 134 K C 2.155 178.793 176.600 0.064 0.000 1.048 134 K CA 1.812 58.148 56.287 0.081 0.000 0.930 134 K CB -0.301 32.246 32.500 0.079 0.000 0.716 134 K HN 0.212 nan 8.250 nan 0.000 0.444 135 Y N 1.648 121.945 120.300 -0.005 0.000 2.114 135 Y HA -0.210 4.340 4.550 -0.000 0.000 0.284 135 Y C 1.890 177.778 175.900 -0.020 0.000 1.143 135 Y CA 1.493 59.578 58.100 -0.025 0.000 1.135 135 Y CB -0.184 38.255 38.460 -0.036 0.000 0.980 135 Y HN -0.071 nan 8.280 nan 0.000 0.499 136 I N 0.405 121.047 120.570 0.119 0.000 2.194 136 I HA -0.401 3.769 4.170 -0.000 0.000 0.246 136 I C 2.335 178.442 176.117 -0.017 0.000 1.093 136 I CA 1.869 63.212 61.300 0.072 0.000 1.355 136 I CB -0.576 37.535 38.000 0.184 0.000 1.046 136 I HN 0.251 nan 8.210 nan 0.000 0.413 137 K N 1.019 121.422 120.400 0.005 0.000 2.020 137 K HA -0.196 4.124 4.320 -0.000 0.000 0.212 137 K C 2.249 178.602 176.600 -0.412 0.000 1.050 137 K CA 1.835 58.073 56.287 -0.082 0.000 0.929 137 K CB -0.366 32.136 32.500 0.005 0.000 0.714 137 K HN 0.352 nan 8.250 nan 0.000 0.443 138 A N 1.235 123.861 122.820 -0.323 0.000 2.067 138 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 138 A C 1.327 178.648 177.584 -0.437 0.000 1.158 138 A CA 1.316 53.149 52.037 -0.339 0.000 0.661 138 A CB -0.107 18.739 19.000 -0.256 0.000 0.801 138 A HN 0.294 nan 8.150 nan 0.000 0.452 139 N N -1.146 117.227 118.700 -0.545 0.000 2.170 139 N HA 0.033 4.773 4.740 -0.000 0.000 0.222 139 N C 0.711 176.064 175.510 -0.262 0.000 1.218 139 N CA 0.594 53.377 53.050 -0.446 0.000 0.889 139 N CB 0.156 38.255 38.487 -0.645 0.000 1.083 139 N HN 0.824 nan 8.380 nan 0.000 0.520 140 H N -0.291 118.719 119.070 -0.100 0.000 2.495 140 H HA 0.200 4.756 4.556 -0.000 0.000 0.287 140 H C 1.480 176.793 175.328 -0.025 0.000 1.033 140 H CA 0.924 56.950 56.048 -0.037 0.000 1.307 140 H CB -0.517 29.242 29.762 -0.004 0.000 1.401 140 H HN 0.086 nan 8.280 nan 0.000 0.555 141 G N 0.506 109.341 108.800 0.060 0.000 2.225 141 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.267 141 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.267 141 G C -0.037 174.969 174.900 0.177 0.000 1.024 141 G CA 0.487 45.637 45.100 0.083 0.000 0.784 141 G HN 0.466 nan 8.290 nan 0.000 0.507 142 L N -0.289 121.155 121.223 0.369 0.000 2.439 142 L HA 0.679 5.019 4.340 -0.000 0.000 0.261 142 L C 0.899 177.842 176.870 0.122 0.000 1.153 142 L CA -0.119 54.815 54.840 0.157 0.000 0.808 142 L CB 1.205 43.257 42.059 -0.011 0.000 1.126 142 L HN 0.333 nan 8.230 nan 0.000 0.460 143 A N 0.820 123.676 122.820 0.060 0.000 2.350 143 A HA 0.824 5.144 4.320 -0.000 0.000 0.318 143 A C 0.300 177.902 177.584 0.029 0.000 1.132 143 A CA 0.068 52.132 52.037 0.045 0.000 0.811 143 A CB 1.076 20.094 19.000 0.031 0.000 1.313 143 A HN 0.950 nan 8.150 nan 0.000 0.454 144 G N 0.767 109.582 108.800 0.025 0.000 2.591 144 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.278 144 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.278 144 G C 0.358 175.264 174.900 0.010 0.000 1.293 144 G CA 0.761 45.870 45.100 0.015 0.000 0.930 144 G HN 0.807 nan 8.290 nan 0.000 0.562 145 D N 0.088 120.491 120.400 0.005 0.000 2.170 145 D HA -0.127 4.513 4.640 -0.000 0.000 0.193 145 D C 2.803 179.100 176.300 -0.007 0.000 1.004 145 D CA 2.969 56.968 54.000 -0.001 0.000 0.860 145 D CB -0.887 39.915 40.800 0.003 0.000 0.931 145 D HN 0.993 nan 8.370 nan 0.000 0.448 146 A N 1.042 123.860 122.820 -0.004 0.000 1.884 146 A HA -0.196 4.123 4.320 -0.000 0.000 0.219 146 A C 2.352 179.903 177.584 -0.056 0.000 1.197 146 A CA 3.141 55.167 52.037 -0.019 0.000 0.637 146 A CB -1.051 17.938 19.000 -0.017 0.000 0.827 146 A HN 0.295 nan 8.150 nan 0.000 0.450 147 A N -0.391 122.406 122.820 -0.038 0.000 1.835 147 A HA 0.134 4.454 4.320 -0.000 0.000 0.215 147 A C 2.599 180.177 177.584 -0.011 0.000 1.199 147 A CA 2.621 54.643 52.037 -0.025 0.000 0.615 147 A CB -1.377 17.676 19.000 0.088 0.000 0.838 147 A HN 1.343 nan 8.150 nan 0.000 0.444 148 A N -0.744 122.073 122.820 -0.004 0.000 1.958 148 A HA -0.274 4.046 4.320 -0.000 0.000 0.221 148 A C 2.059 179.604 177.584 -0.066 0.000 1.178 148 A CA 2.153 54.179 52.037 -0.019 0.000 0.642 148 A CB -0.571 18.417 19.000 -0.019 0.000 0.816 148 A HN 0.707 nan 8.150 nan 0.000 0.453 149 E N -0.777 119.377 120.200 -0.077 0.000 2.051 149 E HA 0.011 4.361 4.350 -0.000 0.000 0.189 149 E C 2.303 178.813 176.600 -0.150 0.000 0.979 149 E CA 0.699 57.014 56.400 -0.143 0.000 0.803 149 E CB -0.190 29.481 29.700 -0.049 0.000 0.761 149 E HN 0.548 nan 8.360 nan 0.000 0.451 150 A N 1.522 124.323 122.820 -0.032 0.000 1.877 150 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 150 A C 1.893 179.507 177.584 0.051 0.000 1.186 150 A CA 1.698 53.761 52.037 0.043 0.000 0.620 150 A CB -0.686 18.232 19.000 -0.137 0.000 0.822 150 A HN 0.229 nan 8.150 nan 0.000 0.443 151 N N 0.394 119.107 118.700 0.020 0.000 2.149 151 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 151 N C 2.057 177.579 175.510 0.019 0.000 1.019 151 N CA 1.723 54.819 53.050 0.077 0.000 0.857 151 N CB -0.505 38.036 38.487 0.090 0.000 0.997 151 N HN 0.644 nan 8.380 nan 0.000 0.426 152 S N -0.171 115.462 115.700 -0.112 0.000 2.383 152 S HA -0.157 4.313 4.470 -0.000 0.000 0.229 152 S C 1.826 176.332 174.600 -0.156 0.000 1.030 152 S CA 0.848 58.931 58.200 -0.194 0.000 1.002 152 S CB -0.496 62.485 63.200 -0.365 0.000 0.829 152 S HN 0.329 nan 8.310 nan 0.000 0.467 153 Y N 0.888 121.224 120.300 0.060 0.000 2.286 153 Y HA 0.247 4.797 4.550 -0.000 0.000 0.293 153 Y C 2.331 178.336 175.900 0.175 0.000 1.124 153 Y CA 0.064 58.217 58.100 0.088 0.000 1.178 153 Y CB -0.708 37.774 38.460 0.036 0.000 1.010 153 Y HN 0.224 nan 8.280 nan 0.000 0.536 154 L N 0.298 121.693 121.223 0.287 0.000 2.046 154 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 154 L C 1.761 178.755 176.870 0.208 0.000 1.077 154 L CA 1.667 56.652 54.840 0.242 0.000 0.747 154 L CB -1.107 41.073 42.059 0.202 0.000 0.896 154 L HN 0.222 nan 8.230 nan 0.000 0.432 155 D N -2.086 118.417 120.400 0.172 0.000 2.178 155 D HA -0.228 4.412 4.640 -0.000 0.000 0.202 155 D C 2.068 178.472 176.300 0.174 0.000 0.974 155 D CA 0.857 54.941 54.000 0.140 0.000 0.841 155 D CB -0.003 40.854 40.800 0.095 0.000 0.953 155 D HN 0.344 nan 8.370 nan 0.000 0.478 156 Y N 1.905 122.258 120.300 0.089 0.000 2.145 156 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 156 Y C 2.327 178.298 175.900 0.117 0.000 1.145 156 Y CA 1.861 60.019 58.100 0.097 0.000 1.148 156 Y CB -0.353 38.185 38.460 0.130 0.000 0.981 156 Y HN -0.056 nan 8.280 nan 0.000 0.507 157 A N 0.630 123.625 122.820 0.291 0.000 1.873 157 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 157 A C 2.270 179.919 177.584 0.108 0.000 1.193 157 A CA 2.331 54.500 52.037 0.220 0.000 0.629 157 A CB -1.340 17.885 19.000 0.375 0.000 0.826 157 A HN 0.589 nan 8.150 nan 0.000 0.447 158 I N 0.227 120.863 120.570 0.109 0.000 2.145 158 I HA -0.359 3.811 4.170 -0.000 0.000 0.244 158 I C 2.313 178.440 176.117 0.015 0.000 1.075 158 I CA 1.634 62.972 61.300 0.063 0.000 1.332 158 I CB -0.553 37.491 38.000 0.074 0.000 1.033 158 I HN 0.390 nan 8.210 nan 0.000 0.410 159 N N 0.783 119.474 118.700 -0.014 0.000 2.149 159 N HA -0.175 4.564 4.740 -0.000 0.000 0.188 159 N C 1.860 177.303 175.510 -0.112 0.000 1.019 159 N CA 1.699 54.712 53.050 -0.062 0.000 0.857 159 N CB -0.192 38.247 38.487 -0.079 0.000 0.997 159 N HN 0.416 nan 8.380 nan 0.000 0.426 160 A N 0.579 123.294 122.820 -0.175 0.000 2.015 160 A HA 0.024 4.344 4.320 -0.000 0.000 0.219 160 A C 2.036 179.580 177.584 -0.067 0.000 1.163 160 A CA 0.724 52.662 52.037 -0.165 0.000 0.646 160 A CB -0.195 18.683 19.000 -0.204 0.000 0.806 160 A HN 0.208 nan 8.150 nan 0.000 0.448 161 L N 0.293 121.500 121.223 -0.026 0.000 2.640 161 L HA 0.108 4.448 4.340 -0.000 0.000 0.230 161 L C 0.873 177.741 176.870 -0.003 0.000 1.123 161 L CA 0.042 54.882 54.840 0.000 0.000 0.900 161 L CB 0.125 42.206 42.059 0.036 0.000 1.146 161 L HN 0.453 nan 8.230 nan 0.000 0.484 162 S N 0.000 115.694 115.700 -0.010 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.201 58.200 0.002 0.000 1.107 162 S CB 0.000 63.205 63.200 0.009 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517