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 2pjq_1_A DATA FIRST_RESID 2 DATA SEQUENCE ITETQLTAIQ TYALQKLAHD HSGHGRDHLQ RVNRLARRLA KDEGANLNLT DATA SEQUENCE LAAAWLHDVI DXXXXXXXXX AHQDLIVQLN AQNVTADDQT AIFAIIDHXS DATA SEQUENCE FSKSFNGPQK LSLEGQVVQD ADRLDAIGAI GIARALYYSG HVGEKIYDPA DATA SEQUENCE IAPREHXTRE QYRHQPGTAI NHFYEKLFKL AALXNTDTAK ALAAHRTAVX DATA SEQUENCE HEFVDQFKAE WTAD 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.128 176.117 0.018 0.000 1.063 2 I CA 0.000 61.312 61.300 0.019 0.000 1.566 2 I CB 0.000 38.015 38.000 0.025 0.000 1.214 3 T N -0.181 114.382 114.554 0.014 0.000 2.913 3 T HA 0.264 4.614 4.350 -0.000 0.000 0.287 3 T C 0.848 175.557 174.700 0.016 0.000 1.008 3 T CA -0.397 61.710 62.100 0.012 0.000 1.067 3 T CB 2.070 70.942 68.868 0.007 0.000 0.996 3 T HN 0.788 nan 8.240 nan 0.000 0.513 4 E N 1.116 121.325 120.200 0.016 0.000 2.273 4 E HA -0.146 4.204 4.350 -0.000 0.000 0.198 4 E C 1.817 178.424 176.600 0.012 0.000 1.002 4 E CA 1.604 58.016 56.400 0.021 0.000 0.828 4 E CB -0.523 29.188 29.700 0.018 0.000 0.747 4 E HN 0.805 nan 8.360 nan 0.000 0.491 5 T N 0.134 114.690 114.554 0.003 0.000 2.812 5 T HA -0.120 4.230 4.350 -0.000 0.000 0.264 5 T C 1.585 176.276 174.700 -0.014 0.000 1.042 5 T CA 1.363 63.459 62.100 -0.007 0.000 1.140 5 T CB -0.099 68.764 68.868 -0.008 0.000 0.870 5 T HN 0.299 nan 8.240 nan 0.000 0.445 6 Q N 0.255 120.050 119.800 -0.008 0.000 2.172 6 Q HA 0.135 4.475 4.340 -0.000 0.000 0.200 6 Q C 2.265 178.257 176.000 -0.014 0.000 0.964 6 Q CA 0.600 56.394 55.803 -0.015 0.000 0.855 6 Q CB -0.168 28.565 28.738 -0.007 0.000 0.918 6 Q HN 0.425 nan 8.270 nan 0.000 0.444 7 L N 0.667 121.897 121.223 0.012 0.000 1.948 7 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 7 L C 2.341 179.185 176.870 -0.043 0.000 1.074 7 L CA 2.037 56.903 54.840 0.044 0.000 0.753 7 L CB -0.774 41.344 42.059 0.097 0.000 0.888 7 L HN 0.384 nan 8.230 nan 0.000 0.432 8 T N -1.163 113.366 114.554 -0.041 0.000 2.714 8 T HA -0.281 4.069 4.350 -0.000 0.000 0.268 8 T C 1.746 176.358 174.700 -0.146 0.000 1.036 8 T CA 1.340 63.380 62.100 -0.101 0.000 1.148 8 T CB -0.786 68.051 68.868 -0.052 0.000 0.856 8 T HN 0.505 nan 8.240 nan 0.000 0.462 9 A N 1.329 124.090 122.820 -0.097 0.000 1.898 9 A HA 0.144 4.464 4.320 -0.000 0.000 0.216 9 A C 2.406 179.925 177.584 -0.109 0.000 1.181 9 A CA 1.121 53.105 52.037 -0.089 0.000 0.620 9 A CB -0.751 18.213 19.000 -0.061 0.000 0.819 9 A HN 0.542 nan 8.150 nan 0.000 0.442 10 I N -0.494 120.007 120.570 -0.115 0.000 2.163 10 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 10 I C 2.796 178.760 176.117 -0.255 0.000 1.085 10 I CA 1.896 63.137 61.300 -0.099 0.000 1.347 10 I CB -0.411 37.578 38.000 -0.019 0.000 1.044 10 I HN 0.568 nan 8.210 nan 0.000 0.408 11 Q N 0.703 120.122 119.800 -0.636 0.000 1.895 11 Q HA -0.269 4.071 4.340 -0.000 0.000 0.217 11 Q C 2.108 177.708 176.000 -0.667 0.000 1.003 11 Q CA 3.268 58.291 55.803 -1.300 0.000 0.871 11 Q CB -0.298 27.590 28.738 -1.416 0.000 0.941 11 Q HN 0.395 nan 8.270 nan 0.000 0.421 12 T N 0.388 114.684 114.554 -0.429 0.000 2.635 12 T HA -0.319 4.031 4.350 -0.000 0.000 0.265 12 T C 1.402 176.013 174.700 -0.149 0.000 1.058 12 T CA 2.063 64.020 62.100 -0.239 0.000 1.162 12 T CB -0.976 67.807 68.868 -0.142 0.000 0.859 12 T HN 0.487 nan 8.240 nan 0.000 0.449 13 Y N 2.188 122.367 120.300 -0.201 0.000 2.040 13 Y HA -0.231 4.319 4.550 -0.000 0.000 0.275 13 Y C 2.551 178.381 175.900 -0.116 0.000 1.171 13 Y CA 1.522 59.545 58.100 -0.128 0.000 1.123 13 Y CB -1.092 37.308 38.460 -0.099 0.000 0.963 13 Y HN 0.218 nan 8.280 nan 0.000 0.493 14 A N 0.435 123.168 122.820 -0.145 0.000 1.851 14 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 14 A C 2.325 179.807 177.584 -0.170 0.000 1.195 14 A CA 2.085 54.027 52.037 -0.158 0.000 0.622 14 A CB -1.369 17.671 19.000 0.067 0.000 0.831 14 A HN 0.575 nan 8.150 nan 0.000 0.444 15 L N -1.433 119.685 121.223 -0.176 0.000 2.263 15 L HA -0.217 4.123 4.340 -0.000 0.000 0.216 15 L C 2.002 178.770 176.870 -0.170 0.000 1.111 15 L CA 1.284 56.040 54.840 -0.141 0.000 0.773 15 L CB -0.421 41.536 42.059 -0.170 0.000 0.906 15 L HN 0.443 nan 8.230 nan 0.000 0.439 16 Q N -0.940 118.737 119.800 -0.205 0.000 2.189 16 Q HA 0.108 4.448 4.340 -0.000 0.000 0.221 16 Q C 0.876 176.727 176.000 -0.248 0.000 0.848 16 Q CA 0.104 55.785 55.803 -0.203 0.000 1.007 16 Q CB 0.587 29.232 28.738 -0.155 0.000 1.116 16 Q HN 0.025 nan 8.270 nan 0.000 0.481 17 K N -0.461 119.772 120.400 -0.278 0.000 2.582 17 K HA 0.311 4.631 4.320 -0.000 0.000 0.204 17 K C -0.097 176.401 176.600 -0.170 0.000 1.221 17 K CA 0.179 56.294 56.287 -0.287 0.000 1.048 17 K CB 1.159 33.339 32.500 -0.532 0.000 1.011 17 K HN 0.176 nan 8.250 nan 0.000 0.597 18 L N 0.237 121.374 121.223 -0.145 0.000 3.521 18 L HA 0.354 4.694 4.340 -0.000 0.000 0.323 18 L C 0.120 176.916 176.870 -0.123 0.000 1.268 18 L CA -0.193 54.597 54.840 -0.084 0.000 1.064 18 L CB 1.246 43.289 42.059 -0.027 0.000 1.455 18 L HN -0.087 nan 8.230 nan 0.000 0.622 19 A N -0.839 121.846 122.820 -0.225 0.000 2.354 19 A HA 0.489 4.809 4.320 -0.000 0.000 0.269 19 A C 0.309 177.652 177.584 -0.403 0.000 1.109 19 A CA 0.133 51.937 52.037 -0.389 0.000 0.800 19 A CB -0.026 18.629 19.000 -0.575 0.000 1.045 19 A HN 0.542 nan 8.150 nan 0.000 0.489 20 H N 0.111 119.115 119.070 -0.110 0.000 2.999 20 H HA -0.155 4.401 4.556 -0.000 0.000 0.262 20 H C 0.498 175.786 175.328 -0.067 0.000 1.240 20 H CA 1.014 57.023 56.048 -0.065 0.000 1.115 20 H CB -1.848 27.961 29.762 0.079 0.000 1.274 20 H HN 0.963 nan 8.280 nan 0.000 0.358 21 D N -0.352 119.968 120.400 -0.133 0.000 2.083 21 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 21 D C 1.121 177.420 176.300 -0.003 0.000 0.980 21 D CA 1.974 55.949 54.000 -0.042 0.000 0.851 21 D CB 0.118 40.888 40.800 -0.051 0.000 0.997 21 D HN 0.589 nan 8.370 nan 0.000 0.449 22 H N -1.824 117.238 119.070 -0.013 0.000 3.109 22 H HA -0.127 4.429 4.556 -0.000 0.000 0.245 22 H C 0.273 175.415 175.328 -0.311 0.000 1.187 22 H CA 1.102 57.108 56.048 -0.070 0.000 1.136 22 H CB -2.158 27.560 29.762 -0.073 0.000 1.243 22 H HN 0.301 nan 8.280 nan 0.000 0.328 23 S N -1.757 113.907 115.700 -0.060 0.000 2.952 23 S HA 0.460 4.930 4.470 -0.000 0.000 0.251 23 S C 1.384 176.056 174.600 0.120 0.000 1.021 23 S CA 0.755 58.992 58.200 0.061 0.000 1.067 23 S CB 1.060 64.403 63.200 0.238 0.000 1.002 23 S HN 1.041 nan 8.310 nan 0.000 0.574 24 G N 1.911 110.637 108.800 -0.123 0.000 2.143 24 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.249 24 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.249 24 G C -0.043 174.379 174.900 -0.797 0.000 0.981 24 G CA 0.250 45.066 45.100 -0.473 0.000 0.665 24 G HN 0.747 nan 8.290 nan 0.000 0.528 25 H N -0.451 118.550 119.070 -0.114 0.000 2.712 25 H HA 0.518 5.074 4.556 -0.000 0.000 0.226 25 H C 0.822 176.144 175.328 -0.009 0.000 1.422 25 H CA 0.101 56.083 56.048 -0.110 0.000 1.270 25 H CB 0.389 30.083 29.762 -0.114 0.000 1.891 25 H HN 0.482 nan 8.280 nan 0.000 0.518 26 G N 0.225 109.051 108.800 0.043 0.000 3.122 26 G HA2 0.186 4.146 3.960 -0.000 0.000 0.180 26 G HA3 0.186 4.146 3.960 -0.000 0.000 0.180 26 G C 1.039 175.964 174.900 0.041 0.000 1.279 26 G CA -0.784 44.323 45.100 0.011 0.000 0.987 26 G HN 0.171 nan 8.290 nan 0.000 0.589 27 R N -0.288 120.207 120.500 -0.008 0.000 2.159 27 R HA -0.165 4.175 4.340 -0.000 0.000 0.249 27 R C 1.968 178.291 176.300 0.039 0.000 1.136 27 R CA 2.221 58.332 56.100 0.017 0.000 0.951 27 R CB -0.356 29.927 30.300 -0.028 0.000 0.876 27 R HN 0.448 nan 8.270 nan 0.000 0.440 28 D N -0.878 119.523 120.400 0.002 0.000 2.144 28 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 28 D C 1.795 178.109 176.300 0.024 0.000 0.984 28 D CA 1.345 55.343 54.000 -0.004 0.000 0.834 28 D CB -0.406 40.366 40.800 -0.046 0.000 0.955 28 D HN 0.368 nan 8.370 nan 0.000 0.465 29 H N 0.951 119.986 119.070 -0.057 0.000 2.293 29 H HA -0.015 4.541 4.556 -0.000 0.000 0.300 29 H C 2.217 177.519 175.328 -0.044 0.000 1.082 29 H CA 1.266 57.283 56.048 -0.052 0.000 1.308 29 H CB -0.560 29.188 29.762 -0.023 0.000 1.375 29 H HN 0.029 nan 8.280 nan 0.000 0.495 30 L N 0.085 121.248 121.223 -0.101 0.000 1.971 30 L HA -0.283 4.057 4.340 -0.000 0.000 0.215 30 L C 2.725 179.432 176.870 -0.272 0.000 1.072 30 L CA 2.065 56.795 54.840 -0.183 0.000 0.758 30 L CB -0.713 41.458 42.059 0.186 0.000 0.889 30 L HN 0.451 nan 8.230 nan 0.000 0.433 31 Q N -0.535 119.226 119.800 -0.064 0.000 2.096 31 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 31 Q C 2.394 178.303 176.000 -0.151 0.000 0.982 31 Q CA 1.432 57.196 55.803 -0.065 0.000 0.850 31 Q CB -0.163 28.598 28.738 0.039 0.000 0.901 31 Q HN 0.422 nan 8.270 nan 0.000 0.422 32 R N 0.010 120.431 120.500 -0.133 0.000 2.083 32 R HA -0.139 4.201 4.340 -0.000 0.000 0.237 32 R C 2.387 178.571 176.300 -0.193 0.000 1.137 32 R CA 1.487 57.511 56.100 -0.127 0.000 0.951 32 R CB -0.568 29.685 30.300 -0.078 0.000 0.851 32 R HN 0.129 nan 8.270 nan 0.000 0.434 33 V N 1.785 121.519 119.914 -0.300 0.000 2.255 33 V HA -0.330 3.790 4.120 -0.000 0.000 0.247 33 V C 2.062 177.953 176.094 -0.338 0.000 1.051 33 V CA 2.225 64.323 62.300 -0.337 0.000 1.018 33 V CB -0.814 30.712 31.823 -0.494 0.000 0.641 33 V HN 0.433 nan 8.190 nan 0.000 0.445 34 N N 0.389 118.806 118.700 -0.471 0.000 2.073 34 N HA -0.316 4.424 4.740 -0.000 0.000 0.199 34 N C 1.925 177.271 175.510 -0.273 0.000 1.023 34 N CA 2.570 55.316 53.050 -0.507 0.000 0.880 34 N CB -0.322 37.798 38.487 -0.613 0.000 1.052 34 N HN 0.452 nan 8.380 nan 0.000 0.449 35 R N -0.105 120.279 120.500 -0.194 0.000 2.081 35 R HA -0.006 4.334 4.340 -0.000 0.000 0.235 35 R C 2.190 178.423 176.300 -0.111 0.000 1.131 35 R CA 1.250 57.278 56.100 -0.120 0.000 0.960 35 R CB -0.341 29.906 30.300 -0.089 0.000 0.856 35 R HN 0.336 nan 8.270 nan 0.000 0.436 36 L N 0.096 121.244 121.223 -0.126 0.000 2.056 36 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 36 L C 2.672 179.479 176.870 -0.106 0.000 1.078 36 L CA 1.233 56.011 54.840 -0.103 0.000 0.749 36 L CB -0.532 41.466 42.059 -0.101 0.000 0.901 36 L HN 0.382 nan 8.230 nan 0.000 0.433 37 A N -0.126 122.609 122.820 -0.141 0.000 1.855 37 A HA -0.204 4.116 4.320 -0.000 0.000 0.215 37 A C 2.377 179.898 177.584 -0.106 0.000 1.191 37 A CA 1.341 53.298 52.037 -0.133 0.000 0.613 37 A CB -0.524 18.366 19.000 -0.183 0.000 0.829 37 A HN 0.253 nan 8.150 nan 0.000 0.442 38 R N -0.956 119.476 120.500 -0.112 0.000 2.119 38 R HA -0.202 4.138 4.340 -0.000 0.000 0.246 38 R C 2.567 178.833 176.300 -0.057 0.000 1.146 38 R CA 1.978 58.033 56.100 -0.076 0.000 0.962 38 R CB -0.283 29.977 30.300 -0.067 0.000 0.863 38 R HN 0.616 nan 8.270 nan 0.000 0.442 39 R N 0.279 120.743 120.500 -0.059 0.000 2.052 39 R HA -0.111 4.229 4.340 -0.000 0.000 0.226 39 R C 2.181 178.455 176.300 -0.042 0.000 1.145 39 R CA 1.000 57.073 56.100 -0.046 0.000 0.952 39 R CB -0.296 29.977 30.300 -0.045 0.000 0.847 39 R HN 0.042 nan 8.270 nan 0.000 0.431 40 L N 1.377 122.570 121.223 -0.049 0.000 1.997 40 L HA -0.205 4.135 4.340 -0.000 0.000 0.216 40 L C 2.587 179.433 176.870 -0.039 0.000 1.074 40 L CA 2.286 57.100 54.840 -0.044 0.000 0.763 40 L CB -1.141 40.887 42.059 -0.052 0.000 0.890 40 L HN 0.385 nan 8.230 nan 0.000 0.434 41 A N -1.255 121.538 122.820 -0.045 0.000 1.986 41 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 41 A C 2.301 179.868 177.584 -0.028 0.000 1.171 41 A CA 2.022 54.036 52.037 -0.038 0.000 0.640 41 A CB -0.500 18.474 19.000 -0.044 0.000 0.811 41 A HN 0.481 nan 8.150 nan 0.000 0.451 42 K N -0.682 119.702 120.400 -0.027 0.000 2.366 42 K HA -0.035 4.285 4.320 -0.000 0.000 0.198 42 K C 0.365 176.954 176.600 -0.018 0.000 1.044 42 K CA 1.002 57.277 56.287 -0.020 0.000 0.973 42 K CB 0.056 32.544 32.500 -0.019 0.000 0.767 42 K HN 0.401 nan 8.250 nan 0.000 0.475 43 D N 0.395 120.783 120.400 -0.020 0.000 2.360 43 D HA -0.029 4.611 4.640 -0.000 0.000 0.210 43 D C 1.203 177.493 176.300 -0.016 0.000 1.047 43 D CA 0.516 54.506 54.000 -0.017 0.000 0.854 43 D CB 0.461 41.250 40.800 -0.017 0.000 0.936 43 D HN 0.058 nan 8.370 nan 0.000 0.514 44 E N -0.111 120.079 120.200 -0.018 0.000 2.447 44 E HA 0.168 4.518 4.350 -0.000 0.000 0.204 44 E C 1.070 177.662 176.600 -0.014 0.000 0.977 44 E CA 0.256 56.646 56.400 -0.016 0.000 0.950 44 E CB 0.788 30.476 29.700 -0.020 0.000 0.975 44 E HN 0.196 nan 8.360 nan 0.000 0.496 45 G N 1.809 110.601 108.800 -0.014 0.000 2.248 45 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.263 45 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.263 45 G C 0.189 175.082 174.900 -0.011 0.000 1.082 45 G CA 0.347 45.441 45.100 -0.011 0.000 0.863 45 G HN 0.418 nan 8.290 nan 0.000 0.495 46 A N -0.330 122.482 122.820 -0.014 0.000 2.312 46 A HA 0.751 5.071 4.320 -0.000 0.000 0.326 46 A C 0.428 178.006 177.584 -0.012 0.000 1.172 46 A CA -0.078 51.950 52.037 -0.014 0.000 0.821 46 A CB 0.625 19.613 19.000 -0.019 0.000 1.166 46 A HN 1.085 nan 8.150 nan 0.000 0.493 47 N N 1.750 120.445 118.700 -0.008 0.000 2.347 47 N HA -0.049 4.691 4.740 -0.000 0.000 0.278 47 N C 0.870 176.377 175.510 -0.005 0.000 1.367 47 N CA 0.239 53.287 53.050 -0.003 0.000 0.898 47 N CB -0.080 38.407 38.487 0.000 0.000 1.203 47 N HN 0.680 nan 8.380 nan 0.000 0.491 48 L N 3.989 125.209 121.223 -0.004 0.000 2.042 48 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 48 L C 1.401 178.274 176.870 0.005 0.000 1.076 48 L CA 1.635 56.472 54.840 -0.005 0.000 0.749 48 L CB -0.302 41.756 42.059 -0.003 0.000 0.893 48 L HN 0.607 nan 8.230 nan 0.000 0.432 49 N N -0.182 118.528 118.700 0.017 0.000 2.120 49 N HA -0.219 4.521 4.740 -0.000 0.000 0.188 49 N C 1.817 177.347 175.510 0.034 0.000 1.024 49 N CA 1.503 54.573 53.050 0.033 0.000 0.852 49 N CB -0.332 38.175 38.487 0.032 0.000 1.003 49 N HN 0.350 nan 8.380 nan 0.000 0.424 50 L N 0.396 121.631 121.223 0.019 0.000 2.083 50 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 50 L C 1.512 178.385 176.870 0.005 0.000 1.083 50 L CA 1.274 56.124 54.840 0.016 0.000 0.752 50 L CB -0.552 41.514 42.059 0.011 0.000 0.899 50 L HN 0.284 nan 8.230 nan 0.000 0.433 51 T N 0.480 115.028 114.554 -0.010 0.000 2.614 51 T HA -0.209 4.141 4.350 -0.000 0.000 0.263 51 T C 1.926 176.592 174.700 -0.057 0.000 1.055 51 T CA 1.476 63.554 62.100 -0.037 0.000 1.162 51 T CB -0.435 68.405 68.868 -0.047 0.000 0.863 51 T HN 0.259 nan 8.240 nan 0.000 0.414 52 L N 0.932 122.126 121.223 -0.049 0.000 2.127 52 L HA -0.127 4.213 4.340 -0.000 0.000 0.211 52 L C 3.071 179.956 176.870 0.025 0.000 1.089 52 L CA 1.188 55.974 54.840 -0.090 0.000 0.757 52 L CB -0.929 41.131 42.059 0.001 0.000 0.899 52 L HN 0.278 nan 8.230 nan 0.000 0.434 53 A N 0.406 123.293 122.820 0.112 0.000 1.858 53 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 53 A C 2.614 180.265 177.584 0.112 0.000 1.190 53 A CA 1.749 53.892 52.037 0.176 0.000 0.617 53 A CB -0.722 18.333 19.000 0.092 0.000 0.827 53 A HN 0.377 nan 8.150 nan 0.000 0.443 54 A N -0.018 122.817 122.820 0.026 0.000 1.865 54 A HA 0.079 4.399 4.320 -0.000 0.000 0.217 54 A C 2.568 180.152 177.584 0.001 0.000 1.191 54 A CA 2.611 54.648 52.037 -0.000 0.000 0.623 54 A CB -1.303 17.684 19.000 -0.021 0.000 0.826 54 A HN 1.224 nan 8.150 nan 0.000 0.444 55 A N -1.309 121.460 122.820 -0.085 0.000 1.903 55 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 55 A C 2.028 179.523 177.584 -0.149 0.000 1.191 55 A CA 1.649 53.575 52.037 -0.185 0.000 0.638 55 A CB -1.094 17.691 19.000 -0.359 0.000 0.823 55 A HN 0.778 nan 8.150 nan 0.000 0.451 56 W N -0.179 121.108 121.300 -0.021 0.000 2.332 56 W HA -0.118 4.542 4.660 -0.000 0.000 0.321 56 W C 2.095 178.616 176.519 0.003 0.000 1.219 56 W CA 1.098 58.433 57.345 -0.015 0.000 1.277 56 W CB -0.490 28.968 29.460 -0.003 0.000 1.161 56 W HN 0.218 nan 8.180 nan 0.000 0.476 57 L N -0.368 121.010 121.223 0.259 0.000 2.465 57 L HA -0.173 4.167 4.340 -0.000 0.000 0.224 57 L C 2.433 179.340 176.870 0.062 0.000 1.145 57 L CA 0.790 55.714 54.840 0.140 0.000 0.834 57 L CB -1.091 41.010 42.059 0.069 0.000 0.944 57 L HN 0.263 nan 8.230 nan 0.000 0.451 58 H N 0.661 119.734 119.070 0.004 0.000 2.456 58 H HA -0.167 4.389 4.556 -0.000 0.000 0.296 58 H C 1.076 176.408 175.328 0.006 0.000 1.079 58 H CA 1.390 57.432 56.048 -0.011 0.000 1.322 58 H CB 0.351 30.110 29.762 -0.005 0.000 1.388 58 H HN 0.387 nan 8.280 nan 0.000 0.538 59 D N 0.235 120.587 120.400 -0.081 0.000 2.340 59 D HA -0.012 4.628 4.640 -0.000 0.000 0.220 59 D C 2.004 178.236 176.300 -0.113 0.000 1.039 59 D CA 0.079 54.010 54.000 -0.114 0.000 0.866 59 D CB 0.677 41.543 40.800 0.111 0.000 0.913 59 D HN 0.243 nan 8.370 nan 0.000 0.523 60 V N 1.397 121.259 119.914 -0.087 0.000 2.809 60 V HA -0.125 3.995 4.120 -0.000 0.000 0.256 60 V C 2.154 178.187 176.094 -0.101 0.000 1.080 60 V CA 0.938 63.197 62.300 -0.067 0.000 1.102 60 V CB 0.008 31.827 31.823 -0.007 0.000 0.705 60 V HN 0.278 nan 8.190 nan 0.000 0.475 61 I N -1.391 119.072 120.570 -0.179 0.000 2.962 61 I HA 0.135 4.305 4.170 -0.000 0.000 0.246 61 I C 0.999 177.005 176.117 -0.186 0.000 1.091 61 I CA 0.317 61.494 61.300 -0.205 0.000 1.469 61 I CB 0.010 37.822 38.000 -0.313 0.000 1.324 61 I HN 0.188 nan 8.210 nan 0.000 0.461 73 H N 0.667 119.811 119.070 0.124 0.000 2.272 73 H HA -0.279 4.277 4.556 -0.000 0.000 0.289 73 H C 2.202 177.618 175.328 0.148 0.000 1.100 73 H CA 2.576 58.727 56.048 0.173 0.000 1.209 73 H CB -0.406 29.424 29.762 0.113 0.000 1.348 73 H HN 0.720 nan 8.280 nan 0.000 0.481 74 Q N 0.558 120.501 119.800 0.238 0.000 2.012 74 Q HA -0.202 4.138 4.340 -0.000 0.000 0.211 74 Q C 1.799 177.883 176.000 0.140 0.000 1.009 74 Q CA 2.297 58.187 55.803 0.144 0.000 0.866 74 Q CB -0.036 28.766 28.738 0.106 0.000 0.945 74 Q HN 0.457 nan 8.270 nan 0.000 0.414 75 D N 0.003 120.490 120.400 0.145 0.000 2.435 75 D HA -0.249 4.391 4.640 -0.000 0.000 0.206 75 D C 1.953 178.342 176.300 0.147 0.000 1.055 75 D CA 1.646 55.742 54.000 0.159 0.000 0.908 75 D CB -0.645 40.279 40.800 0.207 0.000 1.151 75 D HN 0.263 nan 8.370 nan 0.000 0.479 76 L N 1.422 122.758 121.223 0.188 0.000 2.095 76 L HA -0.275 4.065 4.340 -0.000 0.000 0.229 76 L C 2.466 179.386 176.870 0.084 0.000 1.097 76 L CA 1.618 56.517 54.840 0.098 0.000 0.813 76 L CB -0.915 41.241 42.059 0.162 0.000 0.907 76 L HN 0.227 nan 8.230 nan 0.000 0.445 77 I N -1.519 119.173 120.570 0.204 0.000 2.143 77 I HA -0.393 3.777 4.170 -0.000 0.000 0.245 77 I C 2.253 178.408 176.117 0.063 0.000 1.068 77 I CA 1.882 63.282 61.300 0.166 0.000 1.326 77 I CB -0.691 37.377 38.000 0.113 0.000 1.028 77 I HN 0.242 nan 8.210 nan 0.000 0.412 78 V N -0.000 119.936 119.914 0.037 0.000 2.427 78 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 78 V C 2.383 178.449 176.094 -0.047 0.000 1.051 78 V CA 1.927 64.230 62.300 0.005 0.000 1.048 78 V CB -0.906 30.928 31.823 0.019 0.000 0.666 78 V HN 0.398 nan 8.190 nan 0.000 0.456 79 Q N 0.868 120.593 119.800 -0.124 0.000 2.016 79 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 79 Q C 2.065 177.938 176.000 -0.212 0.000 0.978 79 Q CA 1.859 57.497 55.803 -0.274 0.000 0.833 79 Q CB -0.675 27.617 28.738 -0.743 0.000 0.895 79 Q HN 0.597 nan 8.270 nan 0.000 0.427 80 L N 0.640 121.765 121.223 -0.164 0.000 2.081 80 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 80 L C 2.318 179.164 176.870 -0.040 0.000 1.080 80 L CA 1.198 55.988 54.840 -0.084 0.000 0.754 80 L CB -0.630 41.426 42.059 -0.004 0.000 0.893 80 L HN 0.354 nan 8.230 nan 0.000 0.433 81 N N 0.521 119.207 118.700 -0.024 0.000 2.039 81 N HA -0.134 4.606 4.740 -0.000 0.000 0.193 81 N C 1.560 177.056 175.510 -0.023 0.000 1.044 81 N CA 1.536 54.579 53.050 -0.010 0.000 0.847 81 N CB -0.196 38.289 38.487 -0.003 0.000 1.030 81 N HN 0.264 nan 8.380 nan 0.000 0.422 82 A N 0.619 123.418 122.820 -0.036 0.000 2.208 82 A HA -0.071 4.249 4.320 -0.000 0.000 0.202 82 A C 0.698 178.257 177.584 -0.041 0.000 1.327 82 A CA 0.833 52.849 52.037 -0.035 0.000 0.930 82 A CB -0.147 18.829 19.000 -0.040 0.000 0.757 82 A HN 0.274 nan 8.150 nan 0.000 0.507 83 Q N -0.415 119.361 119.800 -0.039 0.000 2.038 83 Q HA 0.088 4.428 4.340 -0.000 0.000 0.240 83 Q C -0.434 175.553 176.000 -0.021 0.000 0.831 83 Q CA -0.367 55.413 55.803 -0.037 0.000 1.068 83 Q CB 0.092 28.797 28.738 -0.056 0.000 1.241 83 Q HN 0.620 nan 8.270 nan 0.000 0.435 84 N N 0.590 119.281 118.700 -0.014 0.000 2.710 84 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 84 N C 0.508 176.018 175.510 -0.001 0.000 1.059 84 N CA 0.747 53.794 53.050 -0.006 0.000 0.720 84 N CB -1.220 37.264 38.487 -0.005 0.000 0.983 84 N HN 0.248 nan 8.380 nan 0.000 0.544 85 V N -0.142 119.772 119.914 -0.000 0.000 3.981 85 V HA 0.357 4.477 4.120 -0.000 0.000 0.186 85 V C 1.078 177.183 176.094 0.018 0.000 0.946 85 V CA 1.594 63.900 62.300 0.010 0.000 1.145 85 V CB 0.959 32.791 31.823 0.015 0.000 1.023 85 V HN 0.667 nan 8.190 nan 0.000 0.347 86 T N -2.413 112.159 114.554 0.031 0.000 3.559 86 T HA 0.459 4.809 4.350 -0.000 0.000 0.391 86 T C 0.255 174.983 174.700 0.047 0.000 1.522 86 T CA 0.336 62.455 62.100 0.032 0.000 1.159 86 T CB 0.486 69.370 68.868 0.026 0.000 1.384 86 T HN 1.391 nan 8.240 nan 0.000 0.475 87 A N 3.400 126.244 122.820 0.040 0.000 1.896 87 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 87 A C 1.832 179.450 177.584 0.058 0.000 1.206 87 A CA 2.838 54.902 52.037 0.045 0.000 0.647 87 A CB -1.171 17.845 19.000 0.026 0.000 0.828 87 A HN 0.911 nan 8.150 nan 0.000 0.455 88 D N -0.149 120.279 120.400 0.046 0.000 2.084 88 D HA -0.106 4.534 4.640 -0.000 0.000 0.194 88 D C 1.570 177.908 176.300 0.064 0.000 0.990 88 D CA 1.489 55.517 54.000 0.048 0.000 0.826 88 D CB -0.443 40.377 40.800 0.033 0.000 0.971 88 D HN 0.423 nan 8.370 nan 0.000 0.453 89 D N 0.304 120.738 120.400 0.058 0.000 2.144 89 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 89 D C 2.091 178.448 176.300 0.095 0.000 0.984 89 D CA 0.703 54.739 54.000 0.061 0.000 0.834 89 D CB -0.198 40.628 40.800 0.044 0.000 0.955 89 D HN 0.372 nan 8.370 nan 0.000 0.465 90 Q N -0.063 119.813 119.800 0.128 0.000 2.020 90 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 90 Q C 2.186 178.397 176.000 0.353 0.000 0.982 90 Q CA 1.418 57.364 55.803 0.238 0.000 0.838 90 Q CB -0.238 28.648 28.738 0.245 0.000 0.899 90 Q HN 0.196 nan 8.270 nan 0.000 0.423 91 T N 0.919 115.610 114.554 0.228 0.000 2.803 91 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 91 T C 1.774 176.596 174.700 0.203 0.000 1.052 91 T CA 1.211 63.435 62.100 0.208 0.000 1.136 91 T CB -0.205 68.724 68.868 0.102 0.000 0.864 91 T HN 0.395 nan 8.240 nan 0.000 0.467 92 A N 0.640 123.546 122.820 0.142 0.000 1.929 92 A HA 0.089 4.409 4.320 -0.000 0.000 0.216 92 A C 2.231 179.871 177.584 0.093 0.000 1.176 92 A CA 0.884 52.978 52.037 0.095 0.000 0.628 92 A CB -0.537 18.498 19.000 0.059 0.000 0.816 92 A HN 0.520 nan 8.150 nan 0.000 0.444 93 I N -1.894 118.730 120.570 0.090 0.000 2.353 93 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 93 I C 2.003 178.093 176.117 -0.044 0.000 1.119 93 I CA 1.142 62.434 61.300 -0.013 0.000 1.417 93 I CB -0.211 37.726 38.000 -0.105 0.000 1.078 93 I HN 0.309 nan 8.210 nan 0.000 0.421 94 F N 0.567 120.584 119.950 0.112 0.000 2.325 94 F HA -0.054 4.473 4.527 0.000 0.000 0.299 94 F C 2.510 178.444 175.800 0.223 0.000 1.090 94 F CA 0.954 59.049 58.000 0.158 0.000 1.392 94 F CB -0.575 38.516 39.000 0.152 0.000 1.053 94 F HN -0.022 nan 8.300 nan 0.000 0.521 95 A N 0.346 123.356 122.820 0.316 0.000 1.933 95 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 95 A C 2.128 179.840 177.584 0.213 0.000 1.175 95 A CA 1.489 53.643 52.037 0.194 0.000 0.628 95 A CB -0.785 18.243 19.000 0.046 0.000 0.814 95 A HN 0.348 nan 8.150 nan 0.000 0.444 96 I N -0.736 119.926 120.570 0.152 0.000 2.479 96 I HA -0.109 4.061 4.170 -0.000 0.000 0.226 96 I C 2.073 178.283 176.117 0.155 0.000 1.060 96 I CA 0.761 62.122 61.300 0.101 0.000 1.380 96 I CB -0.583 37.435 38.000 0.030 0.000 1.192 96 I HN 0.179 nan 8.210 nan 0.000 0.411 97 I N 1.123 121.762 120.570 0.116 0.000 2.356 97 I HA -0.377 3.793 4.170 -0.000 0.000 0.259 97 I C 1.252 177.545 176.117 0.293 0.000 1.096 97 I CA 1.502 62.929 61.300 0.212 0.000 1.389 97 I CB -0.614 37.398 38.000 0.021 0.000 1.070 97 I HN 0.434 nan 8.210 nan 0.000 0.445 98 D N -1.295 119.273 120.400 0.279 0.000 2.349 98 D HA 0.129 4.769 4.640 -0.000 0.000 0.214 98 D C 0.537 176.756 176.300 -0.135 0.000 1.063 98 D CA 0.441 54.527 54.000 0.144 0.000 0.847 98 D CB 0.305 41.193 40.800 0.146 0.000 0.933 98 D HN 0.413 nan 8.370 nan 0.000 0.513 102 F N 2.667 122.660 119.950 0.072 0.000 2.259 102 F HA 0.086 4.613 4.527 -0.000 0.000 0.298 102 F C 2.265 178.053 175.800 -0.020 0.000 1.088 102 F CA 2.068 60.046 58.000 -0.038 0.000 1.358 102 F CB -0.570 38.414 39.000 -0.026 0.000 1.040 102 F HN 0.683 nan 8.300 nan 0.000 0.505 103 S N 0.617 116.459 115.700 0.237 0.000 2.353 103 S HA -0.213 4.257 4.470 -0.000 0.000 0.222 103 S C 1.935 176.678 174.600 0.240 0.000 1.035 103 S CA 1.302 59.776 58.200 0.457 0.000 1.025 103 S CB -0.425 63.063 63.200 0.481 0.000 0.902 103 S HN 0.253 nan 8.310 nan 0.000 0.440 104 K N 1.913 122.372 120.400 0.098 0.000 2.218 104 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 104 K C 2.475 179.015 176.600 -0.099 0.000 1.046 104 K CA 1.338 57.647 56.287 0.037 0.000 0.933 104 K CB -0.936 31.591 32.500 0.046 0.000 0.728 104 K HN 0.612 nan 8.250 nan 0.000 0.454 105 S N 0.205 115.700 115.700 -0.342 0.000 2.419 105 S HA -0.133 4.337 4.470 -0.000 0.000 0.235 105 S C 1.922 176.171 174.600 -0.585 0.000 1.019 105 S CA 0.831 58.708 58.200 -0.538 0.000 0.982 105 S CB -0.531 62.137 63.200 -0.886 0.000 0.789 105 S HN 0.188 nan 8.310 nan 0.000 0.490 106 F N 2.528 122.319 119.950 -0.265 0.000 2.293 106 F HA 0.156 4.683 4.527 -0.000 0.000 0.300 106 F C 2.061 177.814 175.800 -0.077 0.000 1.086 106 F CA 0.657 58.555 58.000 -0.171 0.000 1.375 106 F CB -0.731 38.185 39.000 -0.140 0.000 1.045 106 F HN 0.223 nan 8.300 nan 0.000 0.516 107 N N -0.141 118.598 118.700 0.066 0.000 2.521 107 N HA 0.236 4.976 4.740 -0.000 0.000 0.188 107 N C 0.635 176.152 175.510 0.012 0.000 1.146 107 N CA 0.935 54.017 53.050 0.054 0.000 0.893 107 N CB 0.074 38.595 38.487 0.056 0.000 0.975 107 N HN 0.278 nan 8.380 nan 0.000 0.451 108 G N 0.266 109.043 108.800 -0.038 0.000 2.539 108 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.686 108 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.686 108 G C -3.092 171.773 174.900 -0.057 0.000 1.258 108 G CA -1.142 43.931 45.100 -0.044 0.000 0.846 108 G HN -0.075 nan 8.290 nan 0.000 0.647 109 P HA 0.231 nan 4.420 nan 0.000 0.263 109 P C -0.614 176.675 177.300 -0.019 0.000 1.195 109 P CA 0.504 63.573 63.100 -0.050 0.000 0.762 109 P CB 0.898 32.572 31.700 -0.043 0.000 0.799 110 Q N 2.160 121.956 119.800 -0.006 0.000 2.307 110 Q HA 0.357 4.697 4.340 -0.000 0.000 0.262 110 Q C 0.086 176.084 176.000 -0.002 0.000 0.961 110 Q CA -0.314 55.504 55.803 0.025 0.000 0.882 110 Q CB 1.750 30.547 28.738 0.099 0.000 1.264 110 Q HN 0.307 nan 8.270 nan 0.000 0.446 111 K N 2.400 122.786 120.400 -0.023 0.000 2.205 111 K HA 0.380 4.700 4.320 -0.000 0.000 0.279 111 K C -0.889 175.677 176.600 -0.057 0.000 1.027 111 K CA -0.421 55.845 56.287 -0.035 0.000 0.932 111 K CB 0.554 33.034 32.500 -0.033 0.000 1.032 111 K HN 0.390 nan 8.250 nan 0.000 0.466 112 L N 1.145 122.341 121.223 -0.044 0.000 2.298 112 L HA 0.364 4.704 4.340 -0.000 0.000 0.268 112 L C 0.943 177.788 176.870 -0.042 0.000 1.010 112 L CA -0.222 54.589 54.840 -0.049 0.000 0.812 112 L CB 1.304 43.344 42.059 -0.030 0.000 1.331 112 L HN 0.671 nan 8.230 nan 0.000 0.450 113 S N -0.205 115.473 115.700 -0.037 0.000 2.184 113 S HA 0.074 4.543 4.470 -0.000 0.000 0.202 113 S C 0.756 175.341 174.600 -0.024 0.000 1.373 113 S CA 0.291 58.474 58.200 -0.027 0.000 1.117 113 S CB -0.126 63.063 63.200 -0.019 0.000 0.715 113 S HN 0.540 nan 8.310 nan 0.000 0.427 114 L N 0.483 121.693 121.223 -0.021 0.000 2.766 114 L HA 0.308 4.648 4.340 -0.000 0.000 0.241 114 L C 1.757 178.612 176.870 -0.025 0.000 1.080 114 L CA 0.606 55.433 54.840 -0.021 0.000 0.909 114 L CB -0.632 41.416 42.059 -0.018 0.000 1.277 114 L HN 0.407 nan 8.230 nan 0.000 0.510 115 E N -0.181 120.005 120.200 -0.023 0.000 2.112 115 E HA 0.012 4.362 4.350 -0.000 0.000 0.190 115 E C 2.005 178.584 176.600 -0.034 0.000 0.979 115 E CA 1.087 57.470 56.400 -0.027 0.000 0.814 115 E CB -0.840 28.848 29.700 -0.019 0.000 0.762 115 E HN 0.457 nan 8.360 nan 0.000 0.460 116 G N 1.605 110.388 108.800 -0.028 0.000 2.446 116 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.217 116 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.217 116 G C 1.649 176.524 174.900 -0.041 0.000 1.168 116 G CA 0.930 46.011 45.100 -0.030 0.000 0.771 116 G HN 0.244 nan 8.290 nan 0.000 0.551 117 Q N -0.310 119.469 119.800 -0.035 0.000 2.020 117 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 117 Q C 2.902 178.876 176.000 -0.044 0.000 0.982 117 Q CA 1.659 57.441 55.803 -0.036 0.000 0.838 117 Q CB -0.402 28.318 28.738 -0.029 0.000 0.899 117 Q HN 0.327 nan 8.270 nan 0.000 0.423 118 V N 0.346 120.233 119.914 -0.045 0.000 2.278 118 V HA -0.307 3.813 4.120 -0.000 0.000 0.251 118 V C 2.257 178.309 176.094 -0.070 0.000 1.062 118 V CA 1.823 64.091 62.300 -0.053 0.000 1.038 118 V CB -0.707 31.085 31.823 -0.052 0.000 0.646 118 V HN 0.231 nan 8.190 nan 0.000 0.447 119 V N -0.664 119.203 119.914 -0.078 0.000 2.287 119 V HA -0.373 3.747 4.120 -0.000 0.000 0.248 119 V C 2.430 178.460 176.094 -0.106 0.000 1.053 119 V CA 2.472 64.710 62.300 -0.102 0.000 1.027 119 V CB -0.716 31.048 31.823 -0.099 0.000 0.646 119 V HN 0.604 nan 8.190 nan 0.000 0.447 120 Q N -0.339 119.406 119.800 -0.091 0.000 2.030 120 Q HA -0.294 4.045 4.340 -0.000 0.000 0.204 120 Q C 2.070 178.032 176.000 -0.065 0.000 0.986 120 Q CA 2.361 58.112 55.803 -0.086 0.000 0.843 120 Q CB -0.201 28.501 28.738 -0.060 0.000 0.904 120 Q HN 0.661 nan 8.270 nan 0.000 0.420 121 D N -0.042 120.325 120.400 -0.056 0.000 2.116 121 D HA -0.195 4.445 4.640 -0.000 0.000 0.193 121 D C 1.655 177.922 176.300 -0.055 0.000 0.998 121 D CA 1.634 55.605 54.000 -0.047 0.000 0.836 121 D CB -0.274 40.499 40.800 -0.044 0.000 0.951 121 D HN 0.408 nan 8.370 nan 0.000 0.449 122 A N 0.432 123.208 122.820 -0.074 0.000 1.858 122 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 122 A C 2.013 179.552 177.584 -0.076 0.000 1.190 122 A CA 2.188 54.171 52.037 -0.091 0.000 0.617 122 A CB -0.908 18.014 19.000 -0.130 0.000 0.827 122 A HN 0.252 nan 8.150 nan 0.000 0.443 123 D N -1.192 119.167 120.400 -0.068 0.000 2.144 123 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 123 D C 2.174 178.497 176.300 0.038 0.000 0.984 123 D CA 1.097 55.102 54.000 0.009 0.000 0.834 123 D CB 0.006 40.807 40.800 0.003 0.000 0.955 123 D HN 0.192 nan 8.370 nan 0.000 0.465 124 R N 0.000 120.492 120.500 -0.013 0.000 2.073 124 R HA -0.052 4.288 4.340 -0.000 0.000 0.234 124 R C 2.566 178.843 176.300 -0.038 0.000 1.134 124 R CA 0.557 56.638 56.100 -0.031 0.000 0.952 124 R CB -1.077 29.200 30.300 -0.038 0.000 0.850 124 R HN 0.351 nan 8.270 nan 0.000 0.433 125 L N 0.672 121.874 121.223 -0.034 0.000 2.129 125 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 125 L C 1.595 178.448 176.870 -0.029 0.000 1.087 125 L CA 1.386 56.206 54.840 -0.035 0.000 0.757 125 L CB -0.358 41.678 42.059 -0.039 0.000 0.896 125 L HN 0.112 nan 8.230 nan 0.000 0.434 126 D N -0.814 119.584 120.400 -0.003 0.000 2.349 126 D HA 0.021 4.661 4.640 -0.000 0.000 0.224 126 D C 1.511 177.808 176.300 -0.006 0.000 1.029 126 D CA 0.584 54.598 54.000 0.025 0.000 0.879 126 D CB 0.340 41.217 40.800 0.129 0.000 0.906 126 D HN 0.243 nan 8.370 nan 0.000 0.528 127 A N 0.040 122.833 122.820 -0.045 0.000 2.348 127 A HA 0.322 4.642 4.320 -0.000 0.000 0.224 127 A C 0.789 178.280 177.584 -0.155 0.000 1.227 127 A CA -0.269 51.702 52.037 -0.110 0.000 0.885 127 A CB -0.341 18.584 19.000 -0.125 0.000 0.933 127 A HN 0.399 nan 8.150 nan 0.000 0.506 128 I N -6.190 114.316 120.570 -0.106 0.000 3.322 128 I HA 0.871 5.041 4.170 -0.000 0.000 0.313 128 I C 0.508 176.596 176.117 -0.048 0.000 1.129 128 I CA -0.590 60.655 61.300 -0.093 0.000 0.963 128 I CB 1.431 39.391 38.000 -0.068 0.000 1.273 128 I HN 0.580 nan 8.210 nan 0.000 0.473 129 G N 0.854 109.650 108.800 -0.008 0.000 2.632 129 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.224 129 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.224 129 G C 0.443 175.332 174.900 -0.020 0.000 1.341 129 G CA 0.398 45.503 45.100 0.009 0.000 0.880 129 G HN 1.597 nan 8.290 nan 0.000 0.566 130 A N -0.800 122.003 122.820 -0.029 0.000 1.898 130 A HA 0.230 4.550 4.320 -0.000 0.000 0.216 130 A C 2.576 180.111 177.584 -0.083 0.000 1.181 130 A CA 2.162 54.162 52.037 -0.061 0.000 0.620 130 A CB -0.345 18.630 19.000 -0.041 0.000 0.819 130 A HN 0.924 nan 8.150 nan 0.000 0.442 131 I N -0.314 120.215 120.570 -0.068 0.000 2.394 131 I HA -0.181 3.989 4.170 -0.000 0.000 0.251 131 I C 2.581 178.642 176.117 -0.093 0.000 1.136 131 I CA 1.015 62.269 61.300 -0.076 0.000 1.425 131 I CB -0.565 37.397 38.000 -0.064 0.000 1.079 131 I HN 0.430 nan 8.210 nan 0.000 0.425 132 G N 1.345 110.089 108.800 -0.094 0.000 2.418 132 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 132 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 132 G C 1.661 176.476 174.900 -0.142 0.000 1.158 132 G CA 0.476 45.499 45.100 -0.128 0.000 0.771 132 G HN 0.294 nan 8.290 nan 0.000 0.545 133 I N 1.458 121.959 120.570 -0.114 0.000 2.179 133 I HA -0.165 4.005 4.170 -0.000 0.000 0.242 133 I C 3.323 179.392 176.117 -0.081 0.000 1.088 133 I CA 1.021 62.259 61.300 -0.104 0.000 1.357 133 I CB -0.316 37.401 38.000 -0.471 0.000 1.051 133 I HN 0.229 nan 8.210 nan 0.000 0.409 134 A N 1.132 123.894 122.820 -0.097 0.000 1.892 134 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 134 A C 2.406 180.004 177.584 0.024 0.000 1.188 134 A CA 1.853 53.875 52.037 -0.026 0.000 0.631 134 A CB -0.672 18.301 19.000 -0.045 0.000 0.822 134 A HN 0.362 nan 8.150 nan 0.000 0.447 135 R N -0.654 119.818 120.500 -0.047 0.000 2.115 135 R HA 0.025 4.365 4.340 -0.000 0.000 0.230 135 R C 2.432 178.741 176.300 0.014 0.000 1.111 135 R CA 1.003 57.066 56.100 -0.063 0.000 0.976 135 R CB -0.432 29.757 30.300 -0.185 0.000 0.870 135 R HN 0.514 nan 8.270 nan 0.000 0.445 136 A N 1.235 124.047 122.820 -0.013 0.000 1.898 136 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 136 A C 2.127 179.786 177.584 0.124 0.000 1.181 136 A CA 1.097 53.137 52.037 0.004 0.000 0.620 136 A CB -0.351 18.595 19.000 -0.091 0.000 0.819 136 A HN 0.156 nan 8.150 nan 0.000 0.442 137 L N -2.674 118.643 121.223 0.156 0.000 2.095 137 L HA -0.084 4.256 4.340 -0.000 0.000 0.204 137 L C 2.500 179.466 176.870 0.160 0.000 1.080 137 L CA 1.294 56.239 54.840 0.174 0.000 0.759 137 L CB -0.582 41.593 42.059 0.193 0.000 0.914 137 L HN 0.530 nan 8.230 nan 0.000 0.439 138 Y N -0.510 119.828 120.300 0.064 0.000 2.151 138 Y HA -0.404 4.146 4.550 -0.000 0.000 0.284 138 Y C 2.622 178.569 175.900 0.079 0.000 1.166 138 Y CA 2.005 60.138 58.100 0.054 0.000 1.163 138 Y CB -0.356 38.113 38.460 0.016 0.000 0.974 138 Y HN 0.163 nan 8.280 nan 0.000 0.511 139 Y N -0.045 120.353 120.300 0.163 0.000 2.133 139 Y HA -0.226 4.324 4.550 -0.000 0.000 0.287 139 Y C 2.711 178.642 175.900 0.052 0.000 1.134 139 Y CA 1.984 60.148 58.100 0.106 0.000 1.133 139 Y CB -0.886 37.587 38.460 0.021 0.000 0.987 139 Y HN 0.070 nan 8.280 nan 0.000 0.502 140 S N -0.106 115.615 115.700 0.035 0.000 2.380 140 S HA -0.238 4.232 4.470 -0.000 0.000 0.229 140 S C 2.134 176.656 174.600 -0.130 0.000 1.043 140 S CA 1.426 59.593 58.200 -0.055 0.000 1.038 140 S CB -1.120 62.115 63.200 0.058 0.000 0.872 140 S HN 0.743 nan 8.310 nan 0.000 0.456 141 G N -0.205 108.533 108.800 -0.103 0.000 2.421 141 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 141 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 141 G C 1.109 175.890 174.900 -0.198 0.000 1.143 141 G CA 0.842 45.863 45.100 -0.132 0.000 0.784 141 G HN 0.658 nan 8.290 nan 0.000 0.541 142 H N -0.641 118.233 119.070 -0.327 0.000 2.521 142 H HA 0.204 4.760 4.556 -0.000 0.000 0.286 142 H C 1.893 177.048 175.328 -0.288 0.000 1.034 142 H CA 1.163 57.029 56.048 -0.302 0.000 1.278 142 H CB 0.243 29.850 29.762 -0.259 0.000 1.386 142 H HN 0.121 nan 8.280 nan 0.000 0.567 143 V N -1.107 118.521 119.914 -0.477 0.000 3.635 143 V HA 0.271 4.391 4.120 -0.000 0.000 0.266 143 V C 1.465 177.392 176.094 -0.278 0.000 1.316 143 V CA 0.802 62.832 62.300 -0.450 0.000 1.060 143 V CB 0.421 31.928 31.823 -0.527 0.000 0.820 143 V HN 0.775 nan 8.190 nan 0.000 0.447 144 G N 0.974 109.644 108.800 -0.218 0.000 2.141 144 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.242 144 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.242 144 G C 0.092 174.937 174.900 -0.092 0.000 0.982 144 G CA 0.445 45.465 45.100 -0.133 0.000 0.662 144 G HN 0.531 nan 8.290 nan 0.000 0.527 145 E N 0.546 120.686 120.200 -0.100 0.000 2.404 145 E HA 0.402 4.752 4.350 -0.000 0.000 0.261 145 E C 0.787 177.383 176.600 -0.008 0.000 1.074 145 E CA -0.173 56.197 56.400 -0.050 0.000 0.917 145 E CB 0.374 30.053 29.700 -0.036 0.000 0.965 145 E HN 0.345 nan 8.360 nan 0.000 0.433 146 K N 2.814 123.221 120.400 0.012 0.000 2.202 146 K HA 0.118 4.438 4.320 -0.000 0.000 0.264 146 K C 1.047 177.698 176.600 0.087 0.000 1.010 146 K CA -0.246 56.069 56.287 0.047 0.000 0.940 146 K CB 0.724 33.240 32.500 0.027 0.000 0.983 146 K HN 0.516 nan 8.250 nan 0.000 0.475 147 I N 0.880 121.540 120.570 0.149 0.000 2.162 147 I HA -0.170 4.000 4.170 -0.000 0.000 0.238 147 I C 0.468 176.700 176.117 0.193 0.000 1.076 147 I CA 1.057 62.475 61.300 0.196 0.000 1.353 147 I CB 0.058 38.253 38.000 0.325 0.000 1.063 147 I HN 0.495 nan 8.210 nan 0.000 0.408 148 Y N 0.488 120.805 120.300 0.028 0.000 2.504 148 Y HA 0.468 5.018 4.550 -0.000 0.000 0.344 148 Y C -1.690 174.104 175.900 -0.178 0.000 1.023 148 Y CA -1.558 56.452 58.100 -0.151 0.000 1.020 148 Y CB 1.565 39.827 38.460 -0.330 0.000 1.282 148 Y HN -0.073 nan 8.280 nan 0.000 0.454 149 D N 7.406 127.237 120.400 -0.949 0.000 2.602 149 D HA 0.312 4.952 4.640 -0.000 0.000 0.245 149 D C -2.299 173.431 176.300 -0.951 0.000 1.325 149 D CA -1.906 51.640 54.000 -0.756 0.000 0.952 149 D CB 2.871 43.487 40.800 -0.307 0.000 1.317 149 D HN 0.393 nan 8.370 nan 0.000 0.577 150 P HA 0.002 nan 4.420 nan 0.000 0.230 150 P C 0.549 177.714 177.300 -0.225 0.000 1.158 150 P CA 0.313 63.127 63.100 -0.476 0.000 0.769 150 P CB 0.413 31.990 31.700 -0.206 0.000 0.807 151 A N -0.237 122.460 122.820 -0.205 0.000 2.610 151 A HA 0.420 4.740 4.320 -0.000 0.000 0.286 151 A C 0.642 178.162 177.584 -0.106 0.000 1.306 151 A CA -0.236 51.733 52.037 -0.112 0.000 0.942 151 A CB -0.598 18.358 19.000 -0.072 0.000 1.112 151 A HN 0.132 nan 8.150 nan 0.000 0.527 152 I N 0.785 121.273 120.570 -0.137 0.000 2.787 152 I HA 0.246 4.416 4.170 -0.000 0.000 0.275 152 I C 0.448 176.515 176.117 -0.083 0.000 1.371 152 I CA -0.417 60.825 61.300 -0.096 0.000 0.949 152 I CB 1.093 39.036 38.000 -0.096 0.000 1.407 152 I HN 0.252 nan 8.210 nan 0.000 0.557 153 A N 5.794 128.575 122.820 -0.064 0.000 2.466 153 A HA 0.478 4.798 4.320 -0.000 0.000 0.238 153 A C -2.221 175.344 177.584 -0.032 0.000 1.074 153 A CA -0.652 51.352 52.037 -0.055 0.000 0.774 153 A CB -0.397 18.572 19.000 -0.052 0.000 1.015 153 A HN 0.316 nan 8.150 nan 0.000 0.498 154 P HA 0.215 nan 4.420 nan 0.000 0.271 154 P C -0.841 176.460 177.300 0.003 0.000 1.216 154 P CA -0.068 63.046 63.100 0.023 0.000 0.771 154 P CB 0.457 32.182 31.700 0.043 0.000 0.864 155 R N 2.402 122.915 120.500 0.022 0.000 2.401 155 R HA 0.084 4.424 4.340 -0.000 0.000 0.299 155 R C 1.542 177.809 176.300 -0.056 0.000 1.064 155 R CA 0.012 56.093 56.100 -0.031 0.000 1.000 155 R CB 0.108 30.408 30.300 -0.001 0.000 0.973 155 R HN 0.439 nan 8.270 nan 0.000 0.438 156 E N 2.206 122.269 120.200 -0.228 0.000 2.086 156 E HA -0.044 4.306 4.350 -0.000 0.000 0.190 156 E C 0.023 176.484 176.600 -0.231 0.000 0.975 156 E CA 1.230 57.467 56.400 -0.272 0.000 0.813 156 E CB 0.117 29.586 29.700 -0.385 0.000 0.768 156 E HN 0.670 nan 8.360 nan 0.000 0.457 160 R N 0.762 121.269 120.500 0.011 0.000 2.133 160 R HA -0.154 4.186 4.340 -0.000 0.000 0.247 160 R C 1.904 178.218 176.300 0.024 0.000 1.151 160 R CA 2.481 58.612 56.100 0.052 0.000 0.971 160 R CB -0.319 30.073 30.300 0.153 0.000 0.866 160 R HN 0.787 nan 8.270 nan 0.000 0.447 161 E N 0.068 120.281 120.200 0.022 0.000 2.007 161 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 161 E C 2.128 178.756 176.600 0.046 0.000 0.999 161 E CA 1.672 58.096 56.400 0.040 0.000 0.811 161 E CB -0.152 29.567 29.700 0.031 0.000 0.762 161 E HN 0.512 nan 8.360 nan 0.000 0.450 162 Q N -0.125 119.687 119.800 0.019 0.000 2.082 162 Q HA -0.274 4.066 4.340 -0.000 0.000 0.211 162 Q C 2.168 178.146 176.000 -0.036 0.000 1.002 162 Q CA 2.175 57.981 55.803 0.005 0.000 0.868 162 Q CB -0.543 28.182 28.738 -0.022 0.000 0.931 162 Q HN 0.359 nan 8.270 nan 0.000 0.414 163 Y N 1.138 121.272 120.300 -0.277 0.000 2.165 163 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 163 Y C 2.490 178.341 175.900 -0.081 0.000 1.155 163 Y CA 2.094 60.020 58.100 -0.290 0.000 1.164 163 Y CB -0.165 37.855 38.460 -0.733 0.000 0.978 163 Y HN -0.040 nan 8.280 nan 0.000 0.513 164 R N -1.347 119.048 120.500 -0.174 0.000 2.093 164 R HA -0.122 4.218 4.340 -0.000 0.000 0.224 164 R C 2.515 178.775 176.300 -0.067 0.000 1.101 164 R CA 1.603 57.605 56.100 -0.165 0.000 0.979 164 R CB -0.596 29.706 30.300 0.003 0.000 0.877 164 R HN 0.564 nan 8.270 nan 0.000 0.441 165 H N -0.768 118.244 119.070 -0.096 0.000 2.604 165 H HA 0.127 4.683 4.556 -0.000 0.000 0.273 165 H C -0.230 175.067 175.328 -0.052 0.000 0.971 165 H CA -0.050 55.963 56.048 -0.059 0.000 1.249 165 H CB 0.494 30.235 29.762 -0.033 0.000 1.449 165 H HN 0.194 nan 8.280 nan 0.000 0.512 166 Q N 2.425 122.050 119.800 -0.293 0.000 2.278 166 Q HA 0.347 4.687 4.340 -0.000 0.000 0.257 166 Q C -2.569 173.327 176.000 -0.174 0.000 0.928 166 Q CA -2.082 53.543 55.803 -0.297 0.000 0.932 166 Q CB 1.769 30.425 28.738 -0.137 0.000 1.221 166 Q HN 0.208 nan 8.270 nan 0.000 0.434 167 P HA 0.386 nan 4.420 nan 0.000 0.282 167 P C -0.901 176.376 177.300 -0.038 0.000 1.249 167 P CA -0.297 62.754 63.100 -0.082 0.000 0.806 167 P CB 1.586 33.237 31.700 -0.080 0.000 0.984 168 G N 0.035 108.837 108.800 0.004 0.000 3.105 168 G HA2 0.620 4.580 3.960 -0.000 0.000 0.277 168 G HA3 0.620 4.580 3.960 -0.000 0.000 0.277 168 G C -0.797 174.131 174.900 0.047 0.000 1.375 168 G CA -0.593 44.526 45.100 0.032 0.000 0.962 168 G HN 0.529 nan 8.290 nan 0.000 0.541 169 T N -2.323 112.270 114.554 0.065 0.000 2.882 169 T HA 0.503 4.853 4.350 -0.000 0.000 0.287 169 T C 1.726 176.509 174.700 0.138 0.000 1.014 169 T CA 0.648 62.796 62.100 0.080 0.000 1.049 169 T CB 1.482 70.385 68.868 0.059 0.000 1.001 169 T HN 1.153 nan 8.240 nan 0.000 0.525 170 A N 2.322 125.223 122.820 0.135 0.000 1.917 170 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 170 A C 2.298 180.053 177.584 0.284 0.000 1.182 170 A CA 1.411 53.558 52.037 0.183 0.000 0.633 170 A CB -0.898 18.205 19.000 0.171 0.000 0.819 170 A HN 0.826 nan 8.150 nan 0.000 0.448 171 I N 0.540 121.215 120.570 0.174 0.000 2.179 171 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 171 I C 1.730 178.044 176.117 0.329 0.000 1.088 171 I CA 1.363 62.737 61.300 0.122 0.000 1.357 171 I CB -1.853 36.144 38.000 -0.006 0.000 1.051 171 I HN 0.286 nan 8.210 nan 0.000 0.409 172 N N 0.234 119.123 118.700 0.315 0.000 2.443 172 N HA -0.223 4.517 4.740 -0.000 0.000 0.184 172 N C 1.810 177.508 175.510 0.314 0.000 1.037 172 N CA 0.878 54.132 53.050 0.340 0.000 0.896 172 N CB -0.669 37.947 38.487 0.215 0.000 0.959 172 N HN 0.470 nan 8.380 nan 0.000 0.442 173 H N -0.528 118.635 119.070 0.156 0.000 2.457 173 H HA 0.015 4.571 4.556 -0.000 0.000 0.294 173 H C 1.298 176.503 175.328 -0.204 0.000 1.064 173 H CA 1.286 57.337 56.048 0.005 0.000 1.330 173 H CB -0.157 29.562 29.762 -0.070 0.000 1.395 173 H HN 0.111 nan 8.280 nan 0.000 0.541 174 F N -1.338 118.384 119.950 -0.380 0.000 2.163 174 F HA -0.095 4.432 4.527 -0.000 0.000 0.297 174 F C 1.781 176.929 175.800 -1.086 0.000 1.094 174 F CA 0.846 58.260 58.000 -0.978 0.000 1.290 174 F CB -0.739 37.416 39.000 -1.409 0.000 1.017 174 F HN 0.181 nan 8.300 nan 0.000 0.483 175 Y N 0.142 120.313 120.300 -0.214 0.000 2.242 175 Y HA -0.133 4.417 4.550 -0.000 0.000 0.291 175 Y C 2.292 178.252 175.900 0.100 0.000 1.137 175 Y CA 1.315 59.502 58.100 0.145 0.000 1.181 175 Y CB -0.743 37.850 38.460 0.222 0.000 0.989 175 Y HN 0.100 nan 8.280 nan 0.000 0.527 176 E N -0.492 119.813 120.200 0.174 0.000 2.216 176 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 176 E C 1.868 178.503 176.600 0.059 0.000 0.988 176 E CA 1.017 57.517 56.400 0.167 0.000 0.834 176 E CB 0.244 30.081 29.700 0.228 0.000 0.772 176 E HN 0.328 nan 8.360 nan 0.000 0.479 177 K N -0.418 119.796 120.400 -0.310 0.000 2.763 177 K HA 0.118 4.438 4.320 -0.000 0.000 0.207 177 K C 1.827 178.012 176.600 -0.693 0.000 1.532 177 K CA -0.071 55.762 56.287 -0.756 0.000 1.059 177 K CB -0.164 31.660 32.500 -1.126 0.000 1.854 177 K HN -0.076 nan 8.250 nan 0.000 0.497 178 L N 1.258 122.029 121.223 -0.753 0.000 2.051 178 L HA -0.194 4.146 4.340 -0.000 0.000 0.214 178 L C 2.334 179.041 176.870 -0.271 0.000 1.076 178 L CA 1.523 56.007 54.840 -0.595 0.000 0.758 178 L CB -0.582 40.972 42.059 -0.842 0.000 0.890 178 L HN 0.187 nan 8.230 nan 0.000 0.433 179 F N 0.491 120.311 119.950 -0.216 0.000 2.293 179 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 179 F C 2.324 178.093 175.800 -0.053 0.000 1.086 179 F CA 1.002 58.926 58.000 -0.126 0.000 1.375 179 F CB -0.678 38.291 39.000 -0.051 0.000 1.045 179 F HN 0.007 nan 8.300 nan 0.000 0.516 180 K N -0.130 120.329 120.400 0.099 0.000 2.459 180 K HA 0.042 4.362 4.320 -0.000 0.000 0.193 180 K C 1.908 178.522 176.600 0.022 0.000 1.030 180 K CA 0.163 56.497 56.287 0.078 0.000 1.026 180 K CB 0.002 32.569 32.500 0.112 0.000 0.809 180 K HN 0.250 nan 8.250 nan 0.000 0.504 181 L N 0.320 121.513 121.223 -0.051 0.000 1.961 181 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 181 L C 2.523 179.388 176.870 -0.008 0.000 1.075 181 L CA 1.368 56.174 54.840 -0.057 0.000 0.749 181 L CB -0.890 41.091 42.059 -0.129 0.000 0.890 181 L HN 0.178 nan 8.230 nan 0.000 0.433 182 A N 0.267 123.091 122.820 0.007 0.000 2.023 182 A HA -0.303 4.017 4.320 -0.000 0.000 0.223 182 A C 2.393 179.989 177.584 0.020 0.000 1.180 182 A CA 2.240 54.288 52.037 0.019 0.000 0.659 182 A CB -0.765 18.258 19.000 0.039 0.000 0.817 182 A HN 0.524 nan 8.150 nan 0.000 0.466 183 A N -1.239 121.598 122.820 0.028 0.000 2.067 183 A HA 0.378 4.698 4.320 -0.000 0.000 0.217 183 A C 1.226 178.820 177.584 0.017 0.000 1.156 183 A CA 0.429 52.481 52.037 0.026 0.000 0.683 183 A CB -0.232 18.790 19.000 0.036 0.000 0.808 183 A HN 0.463 nan 8.150 nan 0.000 0.455 187 T N 1.976 116.519 114.554 -0.019 0.000 2.856 187 T HA 0.040 4.390 4.350 -0.000 0.000 0.306 187 T C 0.987 175.679 174.700 -0.013 0.000 1.062 187 T CA 0.200 62.289 62.100 -0.018 0.000 1.083 187 T CB 1.314 70.168 68.868 -0.022 0.000 0.984 187 T HN 0.078 nan 8.240 nan 0.000 0.542 188 D N 0.707 121.100 120.400 -0.011 0.000 2.194 188 D HA -0.069 4.571 4.640 -0.000 0.000 0.204 188 D C 2.031 178.327 176.300 -0.007 0.000 0.964 188 D CA 1.052 55.047 54.000 -0.008 0.000 0.846 188 D CB -0.062 40.734 40.800 -0.007 0.000 0.962 188 D HN 0.493 nan 8.370 nan 0.000 0.490 189 T N -0.043 114.505 114.554 -0.011 0.000 2.788 189 T HA -0.061 4.289 4.350 -0.000 0.000 0.268 189 T C 1.845 176.538 174.700 -0.012 0.000 1.044 189 T CA 1.495 63.588 62.100 -0.012 0.000 1.139 189 T CB -0.228 68.630 68.868 -0.017 0.000 0.867 189 T HN 0.248 nan 8.240 nan 0.000 0.454 190 A N 1.726 124.536 122.820 -0.015 0.000 1.855 190 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 190 A C 2.214 179.794 177.584 -0.006 0.000 1.191 190 A CA 1.450 53.477 52.037 -0.016 0.000 0.613 190 A CB -0.441 18.546 19.000 -0.022 0.000 0.829 190 A HN 0.426 nan 8.150 nan 0.000 0.442 191 K N -0.245 120.152 120.400 -0.004 0.000 2.127 191 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 191 K C 2.228 178.834 176.600 0.010 0.000 1.047 191 K CA 1.339 57.628 56.287 0.003 0.000 0.927 191 K CB -0.362 32.140 32.500 0.002 0.000 0.716 191 K HN 0.488 nan 8.250 nan 0.000 0.450 192 A N 1.172 123.997 122.820 0.008 0.000 1.872 192 A HA -0.119 4.201 4.320 -0.000 0.000 0.214 192 A C 2.088 179.685 177.584 0.022 0.000 1.187 192 A CA 0.935 52.981 52.037 0.014 0.000 0.614 192 A CB -0.489 18.516 19.000 0.009 0.000 0.826 192 A HN 0.203 nan 8.150 nan 0.000 0.442 193 L N -0.255 120.975 121.223 0.012 0.000 2.131 193 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 193 L C 2.648 179.535 176.870 0.028 0.000 1.092 193 L CA 1.824 56.671 54.840 0.012 0.000 0.759 193 L CB -0.448 41.607 42.059 -0.008 0.000 0.903 193 L HN 0.363 nan 8.230 nan 0.000 0.435 194 A N -0.949 121.886 122.820 0.025 0.000 2.015 194 A HA -0.024 4.296 4.320 -0.000 0.000 0.219 194 A C 2.444 180.065 177.584 0.062 0.000 1.163 194 A CA 1.305 53.362 52.037 0.034 0.000 0.646 194 A CB -0.888 18.124 19.000 0.020 0.000 0.806 194 A HN 0.509 nan 8.150 nan 0.000 0.448 195 A N -0.446 122.412 122.820 0.063 0.000 1.859 195 A HA -0.323 3.997 4.320 -0.000 0.000 0.218 195 A C 2.218 179.861 177.584 0.098 0.000 1.209 195 A CA 2.127 54.205 52.037 0.068 0.000 0.639 195 A CB -1.121 17.911 19.000 0.054 0.000 0.835 195 A HN 0.683 nan 8.150 nan 0.000 0.450 196 H N -0.001 119.085 119.070 0.026 0.000 2.357 196 H HA 0.012 4.568 4.556 -0.000 0.000 0.301 196 H C 2.202 177.553 175.328 0.038 0.000 1.082 196 H CA 1.705 57.772 56.048 0.032 0.000 1.342 196 H CB -0.234 29.541 29.762 0.021 0.000 1.389 196 H HN 0.476 nan 8.280 nan 0.000 0.511 197 R N -0.605 120.043 120.500 0.246 0.000 2.200 197 R HA -0.083 4.257 4.340 -0.000 0.000 0.234 197 R C 1.918 178.297 176.300 0.132 0.000 1.127 197 R CA 1.546 57.739 56.100 0.154 0.000 0.989 197 R CB -0.010 30.328 30.300 0.063 0.000 0.869 197 R HN 0.287 nan 8.270 nan 0.000 0.459 198 T N 0.025 114.655 114.554 0.127 0.000 3.031 198 T HA 0.113 4.463 4.350 -0.000 0.000 0.254 198 T C 1.845 176.644 174.700 0.164 0.000 1.060 198 T CA 0.698 62.875 62.100 0.127 0.000 1.135 198 T CB 0.174 69.117 68.868 0.125 0.000 0.896 198 T HN 0.300 nan 8.240 nan 0.000 0.472 199 A N 1.479 124.373 122.820 0.123 0.000 1.908 199 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 199 A C 1.566 179.219 177.584 0.116 0.000 1.181 199 A CA 0.907 52.996 52.037 0.086 0.000 0.627 199 A CB -0.997 17.944 19.000 -0.098 0.000 0.818 199 A HN 0.318 nan 8.150 nan 0.000 0.445 203 E N 0.813 121.138 120.200 0.209 0.000 2.072 203 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 203 E C 1.387 178.082 176.600 0.159 0.000 0.985 203 E CA 1.434 57.921 56.400 0.146 0.000 0.801 203 E CB 0.050 29.826 29.700 0.126 0.000 0.750 203 E HN 0.239 nan 8.360 nan 0.000 0.452 204 F N 1.260 121.230 119.950 0.032 0.000 2.069 204 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 204 F C 2.053 177.829 175.800 -0.039 0.000 1.113 204 F CA 1.269 59.266 58.000 -0.005 0.000 1.214 204 F CB -0.425 38.542 39.000 -0.055 0.000 0.978 204 F HN -0.192 nan 8.300 nan 0.000 0.474 205 V N 0.586 120.381 119.914 -0.198 0.000 2.358 205 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 205 V C 2.165 178.201 176.094 -0.097 0.000 1.047 205 V CA 2.077 64.178 62.300 -0.331 0.000 1.035 205 V CB -0.773 30.898 31.823 -0.254 0.000 0.658 205 V HN 0.297 nan 8.190 nan 0.000 0.452 206 D N -0.416 119.987 120.400 0.004 0.000 2.092 206 D HA -0.181 4.458 4.640 -0.000 0.000 0.193 206 D C 2.306 178.611 176.300 0.008 0.000 0.994 206 D CA 1.151 55.169 54.000 0.030 0.000 0.828 206 D CB -0.288 40.536 40.800 0.040 0.000 0.963 206 D HN 0.291 nan 8.370 nan 0.000 0.450 207 Q N -0.381 119.415 119.800 -0.008 0.000 2.135 207 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 207 Q C 2.098 178.070 176.000 -0.046 0.000 0.981 207 Q CA 0.646 56.438 55.803 -0.018 0.000 0.856 207 Q CB -0.522 28.215 28.738 -0.002 0.000 0.902 207 Q HN 0.339 nan 8.270 nan 0.000 0.425 208 F N 1.857 121.648 119.950 -0.266 0.000 2.000 208 F HA -0.220 4.307 4.527 -0.000 0.000 0.295 208 F C 2.125 177.841 175.800 -0.140 0.000 1.159 208 F CA 1.681 59.512 58.000 -0.281 0.000 1.171 208 F CB -0.143 38.537 39.000 -0.534 0.000 0.971 208 F HN -0.037 nan 8.300 nan 0.000 0.479 209 K N 0.500 120.971 120.400 0.118 0.000 2.160 209 K HA -0.207 4.113 4.320 -0.000 0.000 0.206 209 K C 2.138 178.759 176.600 0.036 0.000 1.047 209 K CA 1.243 57.540 56.287 0.016 0.000 0.930 209 K CB -0.811 31.679 32.500 -0.016 0.000 0.720 209 K HN 0.420 nan 8.250 nan 0.000 0.450 210 A N 1.847 124.673 122.820 0.010 0.000 1.854 210 A HA -0.155 4.165 4.320 -0.000 0.000 0.214 210 A C 2.017 179.589 177.584 -0.020 0.000 1.192 210 A CA 1.155 53.196 52.037 0.006 0.000 0.611 210 A CB -0.372 18.627 19.000 -0.003 0.000 0.832 210 A HN 0.289 nan 8.150 nan 0.000 0.442 211 E N -1.171 118.982 120.200 -0.077 0.000 2.160 211 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 211 E C 1.766 178.272 176.600 -0.158 0.000 0.991 211 E CA 0.885 57.204 56.400 -0.135 0.000 0.810 211 E CB -0.174 29.402 29.700 -0.206 0.000 0.742 211 E HN 0.824 nan 8.360 nan 0.000 0.466 212 W N 1.434 122.538 121.300 -0.327 0.000 2.352 212 W HA -0.204 4.456 4.660 -0.000 0.000 0.322 212 W C 2.038 178.487 176.519 -0.117 0.000 1.208 212 W CA 1.908 59.092 57.345 -0.268 0.000 1.286 212 W CB -0.678 28.620 29.460 -0.269 0.000 1.167 212 W HN 0.030 nan 8.180 nan 0.000 0.469 213 T N 1.745 116.432 114.554 0.222 0.000 2.624 213 T HA -0.259 4.091 4.350 -0.000 0.000 0.268 213 T C 1.880 176.587 174.700 0.012 0.000 1.041 213 T CA 2.662 64.847 62.100 0.142 0.000 1.159 213 T CB -0.997 67.942 68.868 0.117 0.000 0.863 213 T HN 0.257 nan 8.240 nan 0.000 0.434 214 A N 0.989 123.796 122.820 -0.022 0.000 2.234 214 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 214 A C 0.973 178.503 177.584 -0.091 0.000 1.167 214 A CA 1.003 53.011 52.037 -0.048 0.000 0.698 214 A CB -0.177 18.793 19.000 -0.051 0.000 0.779 214 A HN 0.417 nan 8.150 nan 0.000 0.475 215 D N 0.000 120.309 120.400 -0.151 0.000 6.856 215 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 215 D CA 0.000 53.865 54.000 -0.224 0.000 0.868 215 D CB 0.000 40.608 40.800 -0.319 0.000 0.688 215 D HN 0.000 nan 8.370 nan 0.000 0.683