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 2o3h_1_A DATA FIRST_RESID 37 DATA SEQUENCE MASEGPALYE DPPDQKTSPS GKPATLKIAS WNVDGLRAWI KKKGLDWVKE DATA SEQUENCE EAPDILCLQE TKCSENKLPA ELQELPGLSH QYWSAPSXXE GYSGVGLLSR DATA SEQUENCE QCPLKVSYGI GDEEHDQEGR VIVAEFDSFV LVTAYVPNAG RGLVRLEYRQ DATA SEQUENCE RWDEAFRKFL KGLASRKPLV LCGDLNVAHE EIDLRNPKGN KKNAGFTPQE DATA SEQUENCE RQGFGELLQA VPLADSFRHL YPNTPYAYTF WTYMMNARSK NVGWRLDYFL DATA SEQUENCE LSHSLLPALC DSKIRSKALG SDHCPITLYL AL 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 37 M HA 0.000 nan 4.480 nan 0.000 0.227 37 M C 0.000 176.301 176.300 0.002 0.000 1.140 37 M CA 0.000 55.303 55.300 0.005 0.000 0.988 37 M CB 0.000 32.604 32.600 0.007 0.000 1.302 38 A N 1.204 124.025 122.820 0.002 0.000 2.488 38 A HA 0.475 4.769 4.320 -0.043 0.000 0.249 38 A C 0.930 178.510 177.584 -0.006 0.000 1.083 38 A CA 0.459 52.495 52.037 -0.002 0.000 0.768 38 A CB -0.242 18.758 19.000 -0.000 0.000 1.017 38 A HN 0.771 nan 8.150 nan 0.000 0.496 39 S N 1.187 116.881 115.700 -0.011 0.000 2.575 39 S HA 0.131 4.576 4.470 -0.043 0.000 0.215 39 S C 0.037 174.627 174.600 -0.017 0.000 0.966 39 S CA 0.022 58.215 58.200 -0.012 0.000 0.911 39 S CB -0.124 63.070 63.200 -0.010 0.000 0.780 39 S HN 0.690 nan 8.310 nan 0.000 0.514 40 E N 1.408 121.595 120.200 -0.020 0.000 2.197 40 E HA 0.670 4.994 4.350 -0.043 0.000 0.281 40 E C 0.420 177.005 176.600 -0.026 0.000 0.995 40 E CA -0.146 56.238 56.400 -0.026 0.000 0.808 40 E CB 1.322 31.004 29.700 -0.029 0.000 1.093 40 E HN 0.389 nan 8.360 nan 0.000 0.394 41 G N 2.475 111.253 108.800 -0.037 0.000 2.887 41 G HA2 0.537 4.471 3.960 -0.043 0.000 0.277 41 G HA3 0.537 4.471 3.960 -0.043 0.000 0.277 41 G C -2.471 172.398 174.900 -0.052 0.000 1.346 41 G CA -1.756 43.321 45.100 -0.038 0.000 1.058 41 G HN 0.313 nan 8.290 nan 0.000 0.535 42 P HA 0.399 nan 4.420 nan 0.000 0.271 42 P C -0.715 176.516 177.300 -0.115 0.000 1.216 42 P CA 0.217 63.279 63.100 -0.064 0.000 0.771 42 P CB 1.300 32.969 31.700 -0.051 0.000 0.864 43 A N 4.339 127.070 122.820 -0.149 0.000 2.310 43 A HA 0.471 4.765 4.320 -0.043 0.000 0.304 43 A C -0.331 177.158 177.584 -0.158 0.000 1.231 43 A CA -0.722 51.114 52.037 -0.335 0.000 0.799 43 A CB 0.212 18.801 19.000 -0.684 0.000 1.162 43 A HN 0.462 nan 8.150 nan 0.000 0.486 44 L N 2.058 123.227 121.223 -0.090 0.000 2.456 44 L HA 0.271 4.585 4.340 -0.043 0.000 0.272 44 L C -0.450 176.527 176.870 0.178 0.000 1.189 44 L CA 0.079 54.937 54.840 0.031 0.000 0.846 44 L CB 0.316 42.383 42.059 0.014 0.000 1.111 44 L HN 0.744 nan 8.230 nan 0.000 0.475 45 Y N 2.283 122.603 120.300 0.033 0.000 2.330 45 Y HA 0.343 4.867 4.550 -0.043 0.000 0.324 45 Y C -0.923 174.991 175.900 0.024 0.000 1.093 45 Y CA -1.081 57.047 58.100 0.047 0.000 1.103 45 Y CB 1.510 39.997 38.460 0.045 0.000 1.183 45 Y HN 0.551 nan 8.280 nan 0.000 0.433 46 E N 4.342 124.125 120.200 -0.694 0.000 2.141 46 E HA 0.244 4.568 4.350 -0.043 0.000 0.259 46 E C -1.455 174.670 176.600 -0.792 0.000 0.883 46 E CA -0.566 55.507 56.400 -0.545 0.000 0.744 46 E CB 0.745 30.291 29.700 -0.255 0.000 1.150 46 E HN 0.622 nan 8.360 nan 0.000 0.420 47 D N 5.413 125.386 120.400 -0.711 0.000 2.458 47 D HA 0.071 4.685 4.640 -0.043 0.000 0.243 47 D C -1.909 174.267 176.300 -0.206 0.000 1.146 47 D CA -0.987 52.779 54.000 -0.390 0.000 0.877 47 D CB 0.738 41.524 40.800 -0.024 0.000 1.176 47 D HN 0.280 nan 8.370 nan 0.000 0.461 48 P HA 0.179 nan 4.420 nan 0.000 0.271 48 P C -2.585 174.714 177.300 -0.001 0.000 1.233 48 P CA -1.104 61.948 63.100 -0.080 0.000 0.789 48 P CB -0.287 31.377 31.700 -0.061 0.000 0.951 49 P HA 0.032 nan 4.420 nan 0.000 0.267 49 P C -0.572 176.749 177.300 0.036 0.000 1.201 49 P CA 0.484 63.595 63.100 0.019 0.000 0.775 49 P CB 0.003 31.704 31.700 0.002 0.000 0.854 50 D N 1.572 121.985 120.400 0.022 0.000 2.434 50 D HA 0.048 4.662 4.640 -0.043 0.000 0.252 50 D C 0.327 176.544 176.300 -0.138 0.000 1.185 50 D CA 0.531 54.509 54.000 -0.038 0.000 0.886 50 D CB -0.005 40.741 40.800 -0.090 0.000 1.148 50 D HN 0.167 nan 8.370 nan 0.000 0.483 51 Q N 2.107 121.833 119.800 -0.124 0.000 2.377 51 Q HA 0.135 4.449 4.340 -0.043 0.000 0.249 51 Q C -0.231 175.606 176.000 -0.271 0.000 1.005 51 Q CA -0.032 55.693 55.803 -0.129 0.000 0.912 51 Q CB 0.554 29.269 28.738 -0.039 0.000 1.223 51 Q HN 0.239 nan 8.270 nan 0.000 0.459 52 K N 2.112 122.332 120.400 -0.299 0.000 2.437 52 K HA 0.157 4.451 4.320 -0.043 0.000 0.205 52 K C -0.311 176.191 176.600 -0.162 0.000 1.026 52 K CA 0.251 56.329 56.287 -0.349 0.000 1.153 52 K CB 0.491 32.771 32.500 -0.366 0.000 0.863 52 K HN 0.698 nan 8.250 nan 0.000 0.502 53 T N -1.818 112.669 114.554 -0.112 0.000 2.886 53 T HA 0.324 4.648 4.350 -0.043 0.000 0.292 53 T C 0.208 174.877 174.700 -0.052 0.000 1.012 53 T CA -0.938 61.122 62.100 -0.067 0.000 0.982 53 T CB 1.831 70.666 68.868 -0.055 0.000 1.018 53 T HN 0.060 nan 8.240 nan 0.000 0.451 54 S N 2.213 117.890 115.700 -0.039 0.000 2.617 54 S HA 0.328 4.772 4.470 -0.043 0.000 0.259 54 S C -1.658 172.924 174.600 -0.030 0.000 1.301 54 S CA -0.982 57.199 58.200 -0.031 0.000 0.984 54 S CB -0.083 63.100 63.200 -0.028 0.000 0.954 54 S HN 0.528 nan 8.310 nan 0.000 0.572 55 P HA -0.037 nan 4.420 nan 0.000 0.221 55 P C 1.177 178.463 177.300 -0.023 0.000 1.145 55 P CA 1.298 64.383 63.100 -0.025 0.000 0.795 55 P CB -0.119 31.570 31.700 -0.019 0.000 0.775 56 S N -2.907 112.780 115.700 -0.021 0.000 2.556 56 S HA 0.371 4.815 4.470 -0.043 0.000 0.216 56 S C 1.572 176.160 174.600 -0.020 0.000 0.970 56 S CA 0.355 58.544 58.200 -0.019 0.000 0.912 56 S CB -0.589 62.601 63.200 -0.017 0.000 0.790 56 S HN 0.254 nan 8.310 nan 0.000 0.504 57 G N 1.380 110.166 108.800 -0.023 0.000 2.176 57 G HA2 -0.271 3.664 3.960 -0.043 0.000 0.232 57 G HA3 -0.271 3.664 3.960 -0.043 0.000 0.232 57 G C -0.054 174.832 174.900 -0.024 0.000 0.986 57 G CA 0.064 45.150 45.100 -0.024 0.000 0.643 57 G HN 0.689 nan 8.290 nan 0.000 0.522 58 K N 2.288 122.674 120.400 -0.023 0.000 2.383 58 K HA 0.394 4.688 4.320 -0.043 0.000 0.286 58 K C -1.857 174.728 176.600 -0.025 0.000 1.051 58 K CA -1.515 54.759 56.287 -0.021 0.000 0.974 58 K CB 0.942 33.429 32.500 -0.020 0.000 0.968 58 K HN 0.151 nan 8.250 nan 0.000 0.475 59 P HA -0.003 nan 4.420 nan 0.000 0.271 59 P C -0.877 176.415 177.300 -0.014 0.000 1.218 59 P CA -0.295 62.790 63.100 -0.025 0.000 0.780 59 P CB 0.923 32.611 31.700 -0.020 0.000 0.901 60 A N 2.621 125.437 122.820 -0.007 0.000 2.540 60 A HA 0.247 4.541 4.320 -0.043 0.000 0.239 60 A C 1.390 178.997 177.584 0.038 0.000 1.061 60 A CA 0.731 52.792 52.037 0.039 0.000 0.758 60 A CB -0.623 18.463 19.000 0.145 0.000 0.991 60 A HN 0.686 nan 8.150 nan 0.000 0.502 61 T N -0.277 114.284 114.554 0.011 0.000 2.959 61 T HA 0.359 4.684 4.350 -0.043 0.000 0.254 61 T C 0.060 174.748 174.700 -0.020 0.000 1.003 61 T CA 0.184 62.283 62.100 -0.002 0.000 0.950 61 T CB -0.106 68.752 68.868 -0.016 0.000 1.090 61 T HN 0.586 nan 8.240 nan 0.000 0.503 62 L N 1.436 122.630 121.223 -0.049 0.000 2.381 62 L HA 0.686 5.000 4.340 -0.043 0.000 0.274 62 L C -0.986 175.809 176.870 -0.124 0.000 0.988 62 L CA -0.845 53.932 54.840 -0.105 0.000 0.824 62 L CB 1.980 43.916 42.059 -0.205 0.000 1.263 62 L HN 0.095 nan 8.230 nan 0.000 0.410 63 K N 6.162 126.476 120.400 -0.143 0.000 2.450 63 K HA 0.623 4.917 4.320 -0.043 0.000 0.257 63 K C -1.575 174.915 176.600 -0.184 0.000 0.953 63 K CA -0.451 55.673 56.287 -0.270 0.000 0.844 63 K CB 0.957 33.297 32.500 -0.268 0.000 1.103 63 K HN 0.691 nan 8.250 nan 0.000 0.429 64 I N 3.305 123.749 120.570 -0.210 0.000 2.433 64 I HA 0.442 4.586 4.170 -0.043 0.000 0.292 64 I C -0.383 175.810 176.117 0.128 0.000 1.001 64 I CA -0.938 60.349 61.300 -0.022 0.000 1.119 64 I CB 2.002 40.008 38.000 0.011 0.000 1.289 64 I HN 0.639 nan 8.210 nan 0.000 0.438 65 A N 4.295 127.277 122.820 0.270 0.000 2.337 65 A HA 0.793 5.087 4.320 -0.043 0.000 0.329 65 A C -0.584 177.252 177.584 0.420 0.000 1.146 65 A CA -0.490 51.788 52.037 0.402 0.000 0.800 65 A CB 1.714 20.971 19.000 0.428 0.000 1.220 65 A HN 0.590 nan 8.150 nan 0.000 0.472 66 S N 1.117 117.034 115.700 0.362 0.000 2.538 66 S HA 0.728 5.172 4.470 -0.043 0.000 0.288 66 S C -2.012 172.694 174.600 0.177 0.000 1.108 66 S CA -0.259 58.051 58.200 0.184 0.000 0.971 66 S CB 0.982 64.133 63.200 -0.082 0.000 1.041 66 S HN 0.887 nan 8.310 nan 0.000 0.483 67 W N 4.406 125.657 121.300 -0.082 0.000 3.615 67 W HA 0.363 4.997 4.660 -0.044 0.000 0.319 67 W C -1.280 175.056 176.519 -0.306 0.000 1.172 67 W CA -1.179 56.063 57.345 -0.173 0.000 1.240 67 W CB 0.706 30.057 29.460 -0.183 0.000 1.313 67 W HN 0.797 nan 8.180 nan 0.000 0.487 68 N N 3.120 121.846 118.700 0.044 0.000 2.402 68 N HA 0.245 4.959 4.740 -0.043 0.000 0.252 68 N C 0.920 176.145 175.510 -0.474 0.000 1.118 68 N CA -0.002 52.824 53.050 -0.375 0.000 0.945 68 N CB 1.166 39.179 38.487 -0.791 0.000 1.147 68 N HN 0.253 nan 8.380 nan 0.000 0.495 69 V N 0.346 119.823 119.914 -0.728 0.000 3.623 69 V HA 0.119 4.213 4.120 -0.043 0.000 0.271 69 V C 0.563 176.396 176.094 -0.434 0.000 1.248 69 V CA 0.363 62.076 62.300 -0.979 0.000 1.156 69 V CB -1.005 29.947 31.823 -1.451 0.000 0.870 69 V HN 0.855 nan 8.190 nan 0.000 0.453 70 D N 1.167 121.383 120.400 -0.308 0.000 2.697 70 D HA 0.075 4.689 4.640 -0.043 0.000 0.235 70 D C 0.521 176.786 176.300 -0.059 0.000 1.167 70 D CA 1.569 55.495 54.000 -0.122 0.000 0.656 70 D CB -1.450 39.377 40.800 0.046 0.000 1.025 70 D HN 1.849 nan 8.370 nan 0.000 0.419 71 G N -0.201 108.530 108.800 -0.115 0.000 3.380 71 G HA2 -0.051 3.883 3.960 -0.043 0.000 0.685 71 G HA3 -0.051 3.883 3.960 -0.043 0.000 0.685 71 G C 0.501 175.400 174.900 -0.002 0.000 1.136 71 G CA -0.161 44.913 45.100 -0.044 0.000 1.011 71 G HN 0.592 nan 8.290 nan 0.000 0.471 72 L N 2.456 123.670 121.223 -0.015 0.000 2.013 72 L HA -0.017 4.297 4.340 -0.043 0.000 0.212 72 L C 2.868 179.832 176.870 0.158 0.000 1.073 72 L CA 2.816 57.709 54.840 0.089 0.000 0.753 72 L CB -0.341 41.725 42.059 0.012 0.000 0.890 72 L HN 0.705 nan 8.230 nan 0.000 0.432 73 R N -1.061 119.473 120.500 0.056 0.000 2.075 73 R HA -0.093 4.221 4.340 -0.043 0.000 0.232 73 R C 2.194 178.524 176.300 0.050 0.000 1.126 73 R CA 1.252 57.373 56.100 0.035 0.000 0.963 73 R CB -0.608 29.690 30.300 -0.004 0.000 0.858 73 R HN 0.528 nan 8.270 nan 0.000 0.435 74 A N 0.511 123.369 122.820 0.063 0.000 1.877 74 A HA -0.220 4.075 4.320 -0.043 0.000 0.216 74 A C 1.891 179.536 177.584 0.101 0.000 1.186 74 A CA 1.363 53.438 52.037 0.064 0.000 0.620 74 A CB -0.910 18.132 19.000 0.069 0.000 0.822 74 A HN 0.611 nan 8.150 nan 0.000 0.443 75 W N 0.693 121.940 121.300 -0.089 0.000 2.355 75 W HA -0.171 4.464 4.660 -0.042 0.000 0.309 75 W C 1.774 178.236 176.519 -0.096 0.000 1.206 75 W CA 1.916 59.176 57.345 -0.142 0.000 1.284 75 W CB -0.347 28.957 29.460 -0.258 0.000 1.145 75 W HN 0.296 nan 8.180 nan 0.000 0.502 76 I N 0.848 121.362 120.570 -0.094 0.000 2.286 76 I HA -0.297 3.847 4.170 -0.043 0.000 0.248 76 I C 2.365 178.365 176.117 -0.196 0.000 1.115 76 I CA 1.730 62.861 61.300 -0.282 0.000 1.392 76 I CB -0.699 37.246 38.000 -0.092 0.000 1.065 76 I HN -0.078 nan 8.210 nan 0.000 0.418 77 K N 1.899 122.243 120.400 -0.094 0.000 2.147 77 K HA -0.152 4.142 4.320 -0.043 0.000 0.205 77 K C 1.546 178.100 176.600 -0.076 0.000 1.049 77 K CA 1.569 57.817 56.287 -0.066 0.000 0.936 77 K CB -0.103 32.379 32.500 -0.031 0.000 0.722 77 K HN 0.149 nan 8.250 nan 0.000 0.446 78 K N 0.837 121.182 120.400 -0.091 0.000 2.546 78 K HA 0.067 4.361 4.320 -0.043 0.000 0.198 78 K C -0.462 176.067 176.600 -0.118 0.000 1.028 78 K CA 0.037 56.283 56.287 -0.069 0.000 1.150 78 K CB 0.356 32.852 32.500 -0.008 0.000 0.876 78 K HN 0.008 nan 8.250 nan 0.000 0.508 79 K N -1.365 118.924 120.400 -0.184 0.000 3.192 79 K HA -0.165 4.129 4.320 -0.043 0.000 0.278 79 K C 0.886 177.318 176.600 -0.280 0.000 1.164 79 K CA 0.738 56.918 56.287 -0.178 0.000 0.816 79 K CB -2.430 30.038 32.500 -0.053 0.000 1.256 79 K HN 0.538 nan 8.250 nan 0.000 0.497 80 G N 0.827 109.185 108.800 -0.737 0.000 2.442 80 G HA2 -0.205 3.729 3.960 -0.043 0.000 0.219 80 G HA3 -0.205 3.729 3.960 -0.043 0.000 0.219 80 G C 1.528 176.070 174.900 -0.595 0.000 1.141 80 G CA 0.825 45.212 45.100 -1.189 0.000 0.763 80 G HN 0.343 nan 8.290 nan 0.000 0.554 81 L N 0.472 121.340 121.223 -0.593 0.000 2.275 81 L HA -0.021 4.293 4.340 -0.043 0.000 0.215 81 L C 2.191 179.073 176.870 0.020 0.000 1.119 81 L CA 0.700 55.439 54.840 -0.169 0.000 0.790 81 L CB -0.296 41.679 42.059 -0.140 0.000 0.919 81 L HN 0.092 nan 8.230 nan 0.000 0.443 82 D N -0.648 119.761 120.400 0.015 0.000 2.178 82 D HA -0.216 4.398 4.640 -0.043 0.000 0.202 82 D C 1.755 178.141 176.300 0.144 0.000 0.974 82 D CA 0.992 55.031 54.000 0.065 0.000 0.841 82 D CB -0.117 40.717 40.800 0.056 0.000 0.953 82 D HN 0.430 nan 8.370 nan 0.000 0.478 83 W N 1.396 122.763 121.300 0.111 0.000 2.409 83 W HA -0.141 4.492 4.660 -0.044 0.000 0.299 83 W C 2.011 178.655 176.519 0.209 0.000 1.203 83 W CA 0.878 58.338 57.345 0.191 0.000 1.298 83 W CB -0.250 29.414 29.460 0.340 0.000 1.127 83 W HN -0.265 nan 8.180 nan 0.000 0.528 84 V N 1.581 121.712 119.914 0.362 0.000 2.295 84 V HA -0.348 3.746 4.120 -0.043 0.000 0.246 84 V C 2.299 178.371 176.094 -0.036 0.000 1.049 84 V CA 2.474 64.895 62.300 0.202 0.000 1.024 84 V CB -0.958 31.112 31.823 0.411 0.000 0.648 84 V HN 0.143 nan 8.190 nan 0.000 0.447 85 K N -0.124 120.280 120.400 0.006 0.000 2.103 85 K HA -0.258 4.036 4.320 -0.043 0.000 0.207 85 K C 2.196 178.741 176.600 -0.092 0.000 1.048 85 K CA 1.828 58.101 56.287 -0.024 0.000 0.930 85 K CB -0.179 32.322 32.500 0.001 0.000 0.716 85 K HN 0.411 nan 8.250 nan 0.000 0.444 86 E N 1.360 121.466 120.200 -0.157 0.000 2.107 86 E HA -0.188 4.137 4.350 -0.043 0.000 0.191 86 E C 1.809 178.237 176.600 -0.287 0.000 0.982 86 E CA 1.280 57.566 56.400 -0.191 0.000 0.809 86 E CB 0.067 29.658 29.700 -0.181 0.000 0.756 86 E HN 0.207 nan 8.360 nan 0.000 0.459 87 E N 0.452 120.337 120.200 -0.526 0.000 2.152 87 E HA 0.038 4.362 4.350 -0.043 0.000 0.192 87 E C 0.277 176.720 176.600 -0.261 0.000 0.983 87 E CA 1.064 57.132 56.400 -0.553 0.000 0.818 87 E CB -0.266 28.770 29.700 -1.107 0.000 0.758 87 E HN 0.285 nan 8.360 nan 0.000 0.467 88 A N 0.858 123.567 122.820 -0.185 0.000 2.466 88 A HA -0.157 4.137 4.320 -0.043 0.000 0.295 88 A C -2.113 175.440 177.584 -0.052 0.000 1.465 88 A CA 0.708 52.700 52.037 -0.076 0.000 0.744 88 A CB -2.006 16.964 19.000 -0.050 0.000 1.098 88 A HN 0.353 nan 8.150 nan 0.000 0.402 89 P HA 0.327 nan 4.420 nan 0.000 0.279 89 P C 0.213 177.526 177.300 0.022 0.000 1.252 89 P CA -0.328 62.761 63.100 -0.018 0.000 0.811 89 P CB 0.784 32.503 31.700 0.031 0.000 1.035 90 D N 0.224 120.629 120.400 0.008 0.000 2.194 90 D HA 0.089 4.703 4.640 -0.043 0.000 0.204 90 D C 0.711 177.054 176.300 0.072 0.000 0.964 90 D CA 1.349 55.367 54.000 0.030 0.000 0.846 90 D CB 0.365 41.159 40.800 -0.010 0.000 0.962 90 D HN 0.367 nan 8.370 nan 0.000 0.490 91 I N 0.708 121.327 120.570 0.082 0.000 2.619 91 I HA 0.242 4.386 4.170 -0.043 0.000 0.292 91 I C -1.321 174.902 176.117 0.176 0.000 1.100 91 I CA -0.999 60.388 61.300 0.145 0.000 1.043 91 I CB 3.023 41.117 38.000 0.156 0.000 1.239 91 I HN -0.252 nan 8.210 nan 0.000 0.420 92 L N 6.461 127.802 121.223 0.196 0.000 2.376 92 L HA 0.620 4.934 4.340 -0.043 0.000 0.275 92 L C -1.170 175.810 176.870 0.183 0.000 0.987 92 L CA -0.025 54.951 54.840 0.228 0.000 0.828 92 L CB 1.300 43.513 42.059 0.256 0.000 1.249 92 L HN 0.666 nan 8.230 nan 0.000 0.409 93 C N 5.749 125.168 119.300 0.199 0.000 2.322 93 C HA 0.695 5.129 4.460 -0.043 0.000 0.324 93 C C -0.167 174.874 174.990 0.086 0.000 1.284 93 C CA -0.957 58.142 59.018 0.134 0.000 1.606 93 C CB 0.548 28.388 27.740 0.167 0.000 2.251 93 C HN 0.705 nan 8.230 nan 0.000 0.502 94 L N 3.228 124.455 121.223 0.006 0.000 2.362 94 L HA 0.615 4.929 4.340 -0.043 0.000 0.271 94 L C -0.626 176.177 176.870 -0.112 0.000 1.002 94 L CA -0.451 54.332 54.840 -0.095 0.000 0.818 94 L CB 1.578 43.550 42.059 -0.146 0.000 1.298 94 L HN 0.581 nan 8.230 nan 0.000 0.420 95 Q N 0.717 120.382 119.800 -0.224 0.000 2.387 95 Q HA 0.383 4.697 4.340 -0.043 0.000 0.273 95 Q C -0.759 174.910 176.000 -0.552 0.000 1.089 95 Q CA -0.809 54.803 55.803 -0.319 0.000 0.824 95 Q CB 1.857 30.427 28.738 -0.280 0.000 1.367 95 Q HN 0.511 nan 8.270 nan 0.000 0.443 96 E N 0.131 119.870 120.200 -0.767 0.000 2.246 96 E HA -0.254 4.070 4.350 -0.043 0.000 0.211 96 E C -0.143 176.235 176.600 -0.371 0.000 1.278 96 E CA 0.610 56.568 56.400 -0.737 0.000 0.694 96 E CB -0.718 28.451 29.700 -0.884 0.000 1.166 96 E HN 0.861 nan 8.360 nan 0.000 0.370 97 T N -1.489 112.924 114.554 -0.234 0.000 2.985 97 T HA -0.070 4.254 4.350 -0.043 0.000 0.266 97 T C 0.956 175.590 174.700 -0.109 0.000 1.076 97 T CA 0.811 62.833 62.100 -0.130 0.000 1.135 97 T CB -0.145 68.719 68.868 -0.007 0.000 0.890 97 T HN 0.441 nan 8.240 nan 0.000 0.480 98 K N -0.104 120.229 120.400 -0.111 0.000 3.012 98 K HA -0.171 4.123 4.320 -0.043 0.000 0.259 98 K C -0.262 176.297 176.600 -0.069 0.000 0.989 98 K CA 0.319 56.566 56.287 -0.068 0.000 0.728 98 K CB -2.451 30.028 32.500 -0.035 0.000 1.260 98 K HN 0.601 nan 8.250 nan 0.000 0.480 99 C N 0.251 119.493 119.300 -0.096 0.000 2.547 99 C HA 0.463 4.897 4.460 -0.043 0.000 0.313 99 C C 0.553 175.461 174.990 -0.137 0.000 1.191 99 C CA -0.515 58.432 59.018 -0.118 0.000 1.474 99 C CB 1.790 29.434 27.740 -0.160 0.000 2.081 99 C HN 0.478 nan 8.230 nan 0.000 0.476 100 S N 2.874 118.499 115.700 -0.125 0.000 2.562 100 S HA 0.115 4.559 4.470 -0.043 0.000 0.281 100 S C 1.061 175.562 174.600 -0.165 0.000 1.333 100 S CA 0.244 58.372 58.200 -0.120 0.000 1.052 100 S CB 0.515 63.661 63.200 -0.090 0.000 0.884 100 S HN 0.850 nan 8.310 nan 0.000 0.506 101 E N 3.157 123.273 120.200 -0.140 0.000 2.333 101 E HA -0.129 4.195 4.350 -0.043 0.000 0.198 101 E C 0.978 177.483 176.600 -0.158 0.000 1.007 101 E CA 1.006 57.309 56.400 -0.162 0.000 0.845 101 E CB -0.152 29.512 29.700 -0.061 0.000 0.766 101 E HN 0.730 nan 8.360 nan 0.000 0.507 102 N N 0.082 118.710 118.700 -0.119 0.000 2.230 102 N HA 0.062 4.776 4.740 -0.043 0.000 0.202 102 N C 0.032 175.480 175.510 -0.104 0.000 1.119 102 N CA 0.081 53.075 53.050 -0.093 0.000 0.851 102 N CB 0.494 38.945 38.487 -0.061 0.000 0.990 102 N HN -0.078 nan 8.380 nan 0.000 0.497 103 K N 0.969 121.286 120.400 -0.139 0.000 2.972 103 K HA 0.250 4.544 4.320 -0.043 0.000 0.209 103 K C -0.726 175.768 176.600 -0.177 0.000 1.128 103 K CA -0.168 56.042 56.287 -0.128 0.000 1.024 103 K CB 0.858 33.298 32.500 -0.101 0.000 0.754 103 K HN 0.021 nan 8.250 nan 0.000 0.454 104 L N 2.621 123.697 121.223 -0.244 0.000 2.455 104 L HA 0.168 4.483 4.340 -0.043 0.000 0.272 104 L C -2.030 174.723 176.870 -0.195 0.000 1.174 104 L CA -1.800 52.843 54.840 -0.329 0.000 0.869 104 L CB -0.207 41.561 42.059 -0.485 0.000 1.130 104 L HN -0.119 nan 8.230 nan 0.000 0.474 105 P HA -0.011 nan 4.420 nan 0.000 0.265 105 P C 0.191 177.455 177.300 -0.059 0.000 1.193 105 P CA -0.011 63.039 63.100 -0.083 0.000 0.765 105 P CB 0.937 32.605 31.700 -0.052 0.000 0.823 106 A N 3.234 126.030 122.820 -0.041 0.000 2.070 106 A HA -0.187 4.107 4.320 -0.043 0.000 0.220 106 A C 1.747 179.328 177.584 -0.005 0.000 1.159 106 A CA 1.402 53.425 52.037 -0.023 0.000 0.656 106 A CB -0.835 18.152 19.000 -0.021 0.000 0.800 106 A HN 0.558 nan 8.150 nan 0.000 0.453 107 E N 0.062 120.258 120.200 -0.006 0.000 2.267 107 E HA -0.111 4.213 4.350 -0.043 0.000 0.197 107 E C 1.560 178.181 176.600 0.035 0.000 0.998 107 E CA 0.667 57.069 56.400 0.004 0.000 0.830 107 E CB -0.384 29.307 29.700 -0.015 0.000 0.751 107 E HN 0.678 nan 8.360 nan 0.000 0.491 108 L N 0.316 121.574 121.223 0.058 0.000 2.362 108 L HA -0.148 4.166 4.340 -0.043 0.000 0.219 108 L C 1.702 178.633 176.870 0.103 0.000 1.134 108 L CA 0.857 55.773 54.840 0.125 0.000 0.807 108 L CB -0.162 42.002 42.059 0.175 0.000 0.927 108 L HN 0.139 nan 8.230 nan 0.000 0.447 109 Q N -0.421 119.414 119.800 0.058 0.000 2.415 109 Q HA -0.045 4.269 4.340 -0.043 0.000 0.206 109 Q C 0.713 176.732 176.000 0.032 0.000 0.946 109 Q CA 0.290 56.118 55.803 0.041 0.000 0.951 109 Q CB 0.322 29.073 28.738 0.022 0.000 1.026 109 Q HN 0.243 nan 8.270 nan 0.000 0.510 110 E N 0.331 120.554 120.200 0.038 0.000 2.585 110 E HA 0.152 4.476 4.350 -0.043 0.000 0.206 110 E C -0.645 175.979 176.600 0.038 0.000 1.007 110 E CA -0.000 56.417 56.400 0.029 0.000 1.028 110 E CB 0.543 30.255 29.700 0.020 0.000 1.087 110 E HN 0.291 nan 8.360 nan 0.000 0.455 111 L N 1.394 122.648 121.223 0.052 0.000 2.504 111 L HA 0.271 4.585 4.340 -0.043 0.000 0.249 111 L C -1.697 175.196 176.870 0.039 0.000 1.120 111 L CA -1.526 53.350 54.840 0.060 0.000 0.997 111 L CB 1.186 43.305 42.059 0.100 0.000 1.349 111 L HN -0.186 nan 8.230 nan 0.000 0.439 112 P HA -0.151 nan 4.420 nan 0.000 0.216 112 P C 1.506 178.816 177.300 0.015 0.000 1.150 112 P CA 0.982 64.090 63.100 0.013 0.000 0.843 112 P CB 0.322 32.031 31.700 0.014 0.000 0.787 113 G N -1.662 107.156 108.800 0.031 0.000 2.920 113 G HA2 0.091 4.026 3.960 -0.043 0.000 0.208 113 G HA3 0.091 4.026 3.960 -0.043 0.000 0.208 113 G C 0.452 175.390 174.900 0.063 0.000 1.159 113 G CA 0.073 45.199 45.100 0.044 0.000 0.784 113 G HN 0.241 nan 8.290 nan 0.000 0.535 114 L N 1.210 122.466 121.223 0.054 0.000 2.804 114 L HA 0.157 4.471 4.340 -0.043 0.000 0.294 114 L C 1.654 178.530 176.870 0.011 0.000 1.355 114 L CA -0.154 54.729 54.840 0.073 0.000 0.749 114 L CB 1.072 43.195 42.059 0.106 0.000 1.103 114 L HN 0.181 nan 8.230 nan 0.000 0.542 115 S N -2.267 113.376 115.700 -0.094 0.000 2.453 115 S HA -0.009 4.435 4.470 -0.043 0.000 0.231 115 S C 0.847 175.247 174.600 -0.334 0.000 1.005 115 S CA 0.478 58.544 58.200 -0.223 0.000 0.949 115 S CB -0.287 62.725 63.200 -0.312 0.000 0.774 115 S HN 0.414 nan 8.310 nan 0.000 0.510 116 H N 2.513 121.580 119.070 -0.005 0.000 2.820 116 H HA 0.464 4.995 4.556 -0.042 0.000 0.278 116 H C -0.425 174.712 175.328 -0.319 0.000 1.142 116 H CA -0.047 55.936 56.048 -0.109 0.000 1.346 116 H CB 0.078 29.910 29.762 0.117 0.000 1.438 116 H HN 0.571 nan 8.280 nan 0.000 0.473 117 Q N 3.196 122.691 119.800 -0.508 0.000 2.330 117 Q HA 0.402 4.716 4.340 -0.043 0.000 0.269 117 Q C -1.068 174.369 176.000 -0.939 0.000 1.022 117 Q CA -0.726 54.740 55.803 -0.561 0.000 0.796 117 Q CB 2.193 30.865 28.738 -0.109 0.000 1.271 117 Q HN 0.509 nan 8.270 nan 0.000 0.450 118 Y N 0.426 120.473 120.300 -0.421 0.000 2.499 118 Y HA 0.639 5.165 4.550 -0.041 0.000 0.347 118 Y C -0.892 174.669 175.900 -0.564 0.000 0.987 118 Y CA -0.852 57.108 58.100 -0.233 0.000 1.044 118 Y CB 1.505 39.971 38.460 0.011 0.000 1.245 118 Y HN 0.561 nan 8.280 nan 0.000 0.461 119 W N 0.056 121.520 121.300 0.275 0.000 3.031 119 W HA 0.719 5.354 4.660 -0.041 0.000 0.337 119 W C -0.767 175.743 176.519 -0.015 0.000 1.187 119 W CA -0.935 56.484 57.345 0.123 0.000 1.166 119 W CB 2.111 31.589 29.460 0.030 0.000 1.437 119 W HN 0.334 nan 8.180 nan 0.000 0.551 120 S N 1.112 116.932 115.700 0.199 0.000 2.668 120 S HA 0.822 5.266 4.470 -0.043 0.000 0.277 120 S C -1.077 173.525 174.600 0.003 0.000 1.170 120 S CA -0.333 57.855 58.200 -0.020 0.000 0.994 120 S CB 0.340 63.561 63.200 0.035 0.000 1.051 120 S HN 0.741 nan 8.310 nan 0.000 0.484 121 A N 5.254 128.033 122.820 -0.068 0.000 2.386 121 A HA 0.969 5.263 4.320 -0.043 0.000 0.308 121 A C -2.936 174.554 177.584 -0.158 0.000 1.128 121 A CA -2.029 49.939 52.037 -0.116 0.000 0.789 121 A CB 0.483 19.413 19.000 -0.116 0.000 1.325 121 A HN 0.586 nan 8.150 nan 0.000 0.437 122 P HA 0.085 nan 4.420 nan 0.000 0.267 122 P C 0.280 177.507 177.300 -0.121 0.000 1.201 122 P CA 0.290 63.235 63.100 -0.258 0.000 0.775 122 P CB 0.385 31.720 31.700 -0.609 0.000 0.854 127 G N 0.355 109.180 108.800 0.041 0.000 2.157 127 G HA2 -0.261 3.673 3.960 -0.043 0.000 0.239 127 G HA3 -0.261 3.673 3.960 -0.043 0.000 0.239 127 G C -0.552 174.448 174.900 0.166 0.000 0.982 127 G CA 0.802 45.951 45.100 0.081 0.000 0.650 127 G HN 0.694 nan 8.290 nan 0.000 0.527 128 Y N -1.834 118.452 120.300 -0.022 0.000 2.625 128 Y HA 0.720 5.244 4.550 -0.043 0.000 0.338 128 Y C 0.635 176.538 175.900 0.006 0.000 1.123 128 Y CA -0.160 57.934 58.100 -0.010 0.000 1.046 128 Y CB 0.913 39.371 38.460 -0.004 0.000 1.299 128 Y HN 1.308 nan 8.280 nan 0.000 0.464 129 S N 0.576 116.341 115.700 0.107 0.000 3.469 129 S HA 0.074 4.518 4.470 -0.043 0.000 0.628 129 S C 0.396 174.933 174.600 -0.104 0.000 2.687 129 S CA 2.765 61.015 58.200 0.083 0.000 3.829 129 S CB -1.856 61.351 63.200 0.011 0.000 0.258 129 S HN 3.107 nan 8.310 nan 0.000 1.222 130 G N -0.819 107.936 108.800 -0.074 0.000 2.879 130 G HA2 0.381 4.315 3.960 -0.043 0.000 0.686 130 G HA3 0.381 4.315 3.960 -0.043 0.000 0.686 130 G C -0.355 174.532 174.900 -0.022 0.000 1.115 130 G CA -0.064 45.002 45.100 -0.058 0.000 0.770 130 G HN 2.085 nan 8.290 nan 0.000 0.601 131 V N 0.319 120.275 119.914 0.070 0.000 3.130 131 V HA 1.098 5.192 4.120 -0.043 0.000 0.310 131 V C 0.593 176.787 176.094 0.168 0.000 1.158 131 V CA -0.053 62.299 62.300 0.086 0.000 1.029 131 V CB 1.861 33.746 31.823 0.103 0.000 1.057 131 V HN 2.553 nan 8.190 nan 0.000 0.436 132 G N 0.373 109.211 108.800 0.064 0.000 2.660 132 G HA2 0.734 4.668 3.960 -0.043 0.000 0.294 132 G HA3 0.734 4.668 3.960 -0.043 0.000 0.294 132 G C -2.052 172.719 174.900 -0.216 0.000 1.369 132 G CA -0.796 44.179 45.100 -0.208 0.000 0.912 132 G HN 1.286 nan 8.290 nan 0.000 0.479 133 L N 0.864 121.895 121.223 -0.321 0.000 2.528 133 L HA 0.632 4.946 4.340 -0.043 0.000 0.267 133 L C -1.684 175.146 176.870 -0.067 0.000 0.961 133 L CA -0.766 54.038 54.840 -0.061 0.000 0.866 133 L CB 1.627 43.743 42.059 0.094 0.000 1.248 133 L HN 0.388 nan 8.230 nan 0.000 0.404 134 L N 3.966 125.185 121.223 -0.008 0.000 2.322 134 L HA 0.702 5.016 4.340 -0.043 0.000 0.281 134 L C -0.077 176.898 176.870 0.175 0.000 1.014 134 L CA -0.065 54.797 54.840 0.037 0.000 0.815 134 L CB 1.841 43.922 42.059 0.037 0.000 1.247 134 L HN 0.495 nan 8.230 nan 0.000 0.421 135 S N 1.513 117.362 115.700 0.249 0.000 2.548 135 S HA 0.498 4.942 4.470 -0.043 0.000 0.286 135 S C 0.747 175.544 174.600 0.329 0.000 1.098 135 S CA -0.643 57.743 58.200 0.311 0.000 0.930 135 S CB 1.599 65.065 63.200 0.442 0.000 1.070 135 S HN 0.742 nan 8.310 nan 0.000 0.480 136 R N 2.124 122.777 120.500 0.254 0.000 2.066 136 R HA 0.096 4.410 4.340 -0.043 0.000 0.232 136 R C 0.198 176.712 176.300 0.356 0.000 1.131 136 R CA 1.158 57.398 56.100 0.233 0.000 0.955 136 R CB -0.073 30.309 30.300 0.138 0.000 0.851 136 R HN 0.687 nan 8.270 nan 0.000 0.432 137 Q N -0.101 119.870 119.800 0.285 0.000 2.235 137 Q HA 0.202 4.516 4.340 -0.043 0.000 0.256 137 Q C -1.119 174.902 176.000 0.034 0.000 0.951 137 Q CA -0.800 55.119 55.803 0.193 0.000 0.890 137 Q CB 2.454 31.289 28.738 0.163 0.000 1.279 137 Q HN 0.242 nan 8.270 nan 0.000 0.444 138 C N 3.700 122.761 119.300 -0.398 0.000 2.576 138 C HA 0.349 4.783 4.460 -0.043 0.000 0.401 138 C C -1.998 172.872 174.990 -0.200 0.000 1.314 138 C CA -1.312 57.354 59.018 -0.586 0.000 1.855 138 C CB -0.527 26.828 27.740 -0.643 0.000 2.537 138 C HN 0.581 nan 8.230 nan 0.000 0.578 139 P HA 0.142 nan 4.420 nan 0.000 0.272 139 P C 0.769 177.815 177.300 -0.422 0.000 1.230 139 P CA -0.132 62.593 63.100 -0.626 0.000 0.788 139 P CB 0.443 31.603 31.700 -0.900 0.000 0.949 140 L N -0.199 120.769 121.223 -0.426 0.000 2.141 140 L HA -0.029 4.285 4.340 -0.043 0.000 0.209 140 L C 1.214 177.923 176.870 -0.268 0.000 1.094 140 L CA 1.445 56.127 54.840 -0.264 0.000 0.763 140 L CB -0.378 41.550 42.059 -0.218 0.000 0.908 140 L HN 0.462 nan 8.230 nan 0.000 0.437 141 K N -0.697 119.482 120.400 -0.370 0.000 2.572 141 K HA 0.454 4.748 4.320 -0.043 0.000 0.263 141 K C -1.816 174.513 176.600 -0.451 0.000 0.932 141 K CA -0.515 55.571 56.287 -0.335 0.000 0.838 141 K CB 2.482 34.836 32.500 -0.242 0.000 1.366 141 K HN -0.308 nan 8.250 nan 0.000 0.425 142 V N 2.267 121.895 119.914 -0.475 0.000 2.604 142 V HA 0.579 4.673 4.120 -0.043 0.000 0.305 142 V C -0.703 175.052 176.094 -0.565 0.000 1.043 142 V CA -0.548 61.380 62.300 -0.619 0.000 0.888 142 V CB 1.874 33.152 31.823 -0.908 0.000 0.995 142 V HN 0.842 nan 8.190 nan 0.000 0.429 143 S N 2.659 118.017 115.700 -0.570 0.000 2.599 143 S HA 0.814 5.258 4.470 -0.043 0.000 0.287 143 S C -1.608 172.644 174.600 -0.579 0.000 1.105 143 S CA -0.596 57.321 58.200 -0.471 0.000 0.899 143 S CB 1.775 64.872 63.200 -0.172 0.000 1.100 143 S HN 0.544 nan 8.310 nan 0.000 0.482 144 Y N 0.393 120.697 120.300 0.007 0.000 2.425 144 Y HA 0.659 5.185 4.550 -0.041 0.000 0.344 144 Y C 0.782 176.678 175.900 -0.007 0.000 0.969 144 Y CA -0.046 58.066 58.100 0.020 0.000 1.052 144 Y CB 1.844 40.324 38.460 0.033 0.000 1.215 144 Y HN 1.127 nan 8.280 nan 0.000 0.451 145 G N 1.704 110.586 108.800 0.137 0.000 2.728 145 G HA2 -0.201 3.733 3.960 -0.043 0.000 0.294 145 G HA3 -0.201 3.733 3.960 -0.043 0.000 0.294 145 G C -0.210 174.512 174.900 -0.297 0.000 1.342 145 G CA -0.270 44.829 45.100 -0.002 0.000 0.866 145 G HN 1.206 nan 8.290 nan 0.000 0.534 146 I N -2.773 117.502 120.570 -0.491 0.000 3.833 146 I HA 0.587 4.731 4.170 -0.043 0.000 0.328 146 I C 1.422 177.066 176.117 -0.789 0.000 1.554 146 I CA 0.582 61.113 61.300 -1.282 0.000 1.116 146 I CB 0.274 37.718 38.000 -0.926 0.000 1.182 146 I HN 2.469 nan 8.210 nan 0.000 0.459 147 G N 1.360 109.956 108.800 -0.341 0.000 2.148 147 G HA2 -0.280 3.654 3.960 -0.043 0.000 0.254 147 G HA3 -0.280 3.654 3.960 -0.043 0.000 0.254 147 G C -0.258 174.613 174.900 -0.050 0.000 0.981 147 G CA 0.515 45.547 45.100 -0.113 0.000 0.670 147 G HN 0.615 nan 8.290 nan 0.000 0.528 148 D N -0.071 120.301 120.400 -0.048 0.000 2.462 148 D HA 0.351 4.965 4.640 -0.043 0.000 0.245 148 D C 1.128 177.436 176.300 0.013 0.000 1.122 148 D CA -0.372 53.638 54.000 0.016 0.000 0.864 148 D CB 1.045 41.911 40.800 0.111 0.000 1.098 148 D HN 0.261 nan 8.370 nan 0.000 0.541 149 E N 2.757 122.954 120.200 -0.006 0.000 2.114 149 E HA -0.281 4.044 4.350 -0.043 0.000 0.199 149 E C 1.317 177.900 176.600 -0.030 0.000 1.008 149 E CA 1.468 57.862 56.400 -0.009 0.000 0.810 149 E CB 0.256 29.949 29.700 -0.012 0.000 0.739 149 E HN 0.655 nan 8.360 nan 0.000 0.456 150 E N -0.698 119.438 120.200 -0.107 0.000 2.153 150 E HA -0.209 4.115 4.350 -0.043 0.000 0.194 150 E C 1.283 177.783 176.600 -0.167 0.000 0.988 150 E CA 1.182 57.462 56.400 -0.200 0.000 0.811 150 E CB 0.013 29.497 29.700 -0.360 0.000 0.746 150 E HN 0.469 nan 8.360 nan 0.000 0.466 151 H N -0.674 118.507 119.070 0.186 0.000 2.586 151 H HA 0.134 4.664 4.556 -0.043 0.000 0.273 151 H C 0.172 175.652 175.328 0.254 0.000 0.997 151 H CA 0.203 56.439 56.048 0.314 0.000 1.177 151 H CB 0.641 30.561 29.762 0.264 0.000 1.471 151 H HN 0.181 nan 8.280 nan 0.000 0.538 152 D N 0.527 121.047 120.400 0.199 0.000 2.388 152 D HA 0.022 4.636 4.640 -0.043 0.000 0.221 152 D C 1.181 177.537 176.300 0.093 0.000 1.133 152 D CA 0.166 54.249 54.000 0.137 0.000 0.831 152 D CB 0.651 41.493 40.800 0.070 0.000 0.962 152 D HN 0.237 nan 8.370 nan 0.000 0.502 153 Q N -0.093 119.761 119.800 0.089 0.000 2.282 153 Q HA 0.134 4.448 4.340 -0.043 0.000 0.206 153 Q C 0.474 176.492 176.000 0.031 0.000 0.878 153 Q CA 0.228 56.059 55.803 0.046 0.000 0.944 153 Q CB 0.595 29.354 28.738 0.034 0.000 1.100 153 Q HN 0.434 nan 8.270 nan 0.000 0.509 154 E N 0.317 120.542 120.200 0.042 0.000 2.569 154 E HA 0.262 4.586 4.350 -0.043 0.000 0.205 154 E C 0.043 176.593 176.600 -0.084 0.000 1.006 154 E CA -0.223 56.162 56.400 -0.026 0.000 0.985 154 E CB 0.615 30.353 29.700 0.064 0.000 1.060 154 E HN 0.288 nan 8.360 nan 0.000 0.460 155 G N 2.657 111.436 108.800 -0.035 0.000 2.372 155 G HA2 -0.339 3.595 3.960 -0.043 0.000 0.290 155 G HA3 -0.339 3.595 3.960 -0.043 0.000 0.290 155 G C 0.526 175.451 174.900 0.042 0.000 0.965 155 G CA 0.435 45.528 45.100 -0.012 0.000 1.263 155 G HN 0.318 nan 8.290 nan 0.000 0.498 156 R N -1.391 119.161 120.500 0.087 0.000 2.404 156 R HA 0.349 4.663 4.340 -0.043 0.000 0.237 156 R C 0.278 176.677 176.300 0.166 0.000 0.907 156 R CA 0.225 56.381 56.100 0.094 0.000 1.063 156 R CB 1.243 31.503 30.300 -0.067 0.000 1.134 156 R HN 0.332 nan 8.270 nan 0.000 0.529 157 V N 1.686 121.722 119.914 0.203 0.000 2.808 157 V HA 0.448 4.542 4.120 -0.043 0.000 0.308 157 V C -0.799 175.440 176.094 0.242 0.000 1.099 157 V CA -0.740 61.703 62.300 0.238 0.000 0.920 157 V CB 2.817 34.795 31.823 0.259 0.000 1.014 157 V HN 0.047 nan 8.190 nan 0.000 0.425 158 I N 3.938 124.638 120.570 0.218 0.000 2.533 158 I HA 0.579 4.723 4.170 -0.043 0.000 0.290 158 I C -1.022 175.146 176.117 0.084 0.000 1.056 158 I CA -0.943 60.445 61.300 0.146 0.000 1.057 158 I CB 2.385 40.477 38.000 0.152 0.000 1.240 158 I HN 0.273 nan 8.210 nan 0.000 0.423 159 V N 5.023 124.918 119.914 -0.031 0.000 2.409 159 V HA 0.672 4.766 4.120 -0.043 0.000 0.291 159 V C 0.043 176.012 176.094 -0.207 0.000 1.020 159 V CA -0.521 61.761 62.300 -0.031 0.000 0.848 159 V CB 1.539 33.389 31.823 0.045 0.000 0.990 159 V HN 0.810 nan 8.190 nan 0.000 0.430 160 A N 3.832 126.525 122.820 -0.213 0.000 2.291 160 A HA 0.663 4.957 4.320 -0.043 0.000 0.311 160 A C -0.300 176.929 177.584 -0.591 0.000 1.224 160 A CA -0.529 51.237 52.037 -0.451 0.000 0.821 160 A CB 0.730 19.506 19.000 -0.374 0.000 1.172 160 A HN 0.827 nan 8.150 nan 0.000 0.494 161 E N 2.448 122.259 120.200 -0.649 0.000 2.227 161 E HA 0.565 4.889 4.350 -0.043 0.000 0.282 161 E C -1.307 174.804 176.600 -0.816 0.000 1.015 161 E CA -0.146 55.912 56.400 -0.570 0.000 0.823 161 E CB 0.600 30.088 29.700 -0.352 0.000 1.081 161 E HN 0.520 nan 8.360 nan 0.000 0.396 162 F N 1.476 121.158 119.950 -0.447 0.000 2.631 162 F HA 0.215 4.714 4.527 -0.046 0.000 0.350 162 F C 1.448 177.120 175.800 -0.213 0.000 1.080 162 F CA -0.750 57.033 58.000 -0.361 0.000 1.026 162 F CB 0.824 39.496 39.000 -0.546 0.000 1.347 162 F HN 0.447 nan 8.300 nan 0.000 0.501 163 D N -0.144 120.330 120.400 0.124 0.000 2.104 163 D HA -0.140 4.474 4.640 -0.043 0.000 0.194 163 D C 1.837 178.199 176.300 0.103 0.000 0.994 163 D CA 2.268 56.317 54.000 0.082 0.000 0.830 163 D CB -0.262 40.593 40.800 0.092 0.000 0.959 163 D HN 0.420 nan 8.370 nan 0.000 0.452 164 S N -0.970 114.853 115.700 0.205 0.000 2.540 164 S HA 0.217 4.661 4.470 -0.043 0.000 0.218 164 S C 0.324 175.133 174.600 0.347 0.000 0.977 164 S CA -0.569 57.770 58.200 0.231 0.000 0.918 164 S CB -0.019 63.308 63.200 0.212 0.000 0.806 164 S HN 0.276 nan 8.310 nan 0.000 0.496 165 F N -1.462 118.539 119.950 0.084 0.000 2.807 165 F HA 0.770 5.268 4.527 -0.048 0.000 0.316 165 F C -2.005 173.875 175.800 0.134 0.000 1.162 165 F CA -1.718 56.328 58.000 0.077 0.000 0.910 165 F CB 0.952 39.986 39.000 0.058 0.000 1.314 165 F HN -0.202 nan 8.300 nan 0.000 0.454 166 V N 2.562 122.462 119.914 -0.024 0.000 2.495 166 V HA 0.636 4.731 4.120 -0.043 0.000 0.298 166 V C -1.069 175.061 176.094 0.061 0.000 1.031 166 V CA -0.643 61.578 62.300 -0.133 0.000 0.871 166 V CB 1.500 33.266 31.823 -0.095 0.000 0.988 166 V HN 0.853 nan 8.190 nan 0.000 0.432 167 L N 6.342 127.594 121.223 0.048 0.000 2.307 167 L HA 0.786 5.100 4.340 -0.043 0.000 0.284 167 L C -0.630 176.343 176.870 0.173 0.000 1.023 167 L CA 0.060 55.053 54.840 0.254 0.000 0.810 167 L CB 1.759 44.070 42.059 0.420 0.000 1.231 167 L HN 0.443 nan 8.230 nan 0.000 0.423 168 V N 3.828 123.868 119.914 0.211 0.000 2.540 168 V HA 0.591 4.685 4.120 -0.043 0.000 0.302 168 V C -0.144 176.106 176.094 0.261 0.000 1.035 168 V CA -0.503 61.930 62.300 0.222 0.000 0.873 168 V CB 1.850 33.814 31.823 0.236 0.000 0.992 168 V HN 0.848 nan 8.190 nan 0.000 0.428 169 T N 3.393 118.097 114.554 0.249 0.000 2.841 169 T HA 0.852 5.176 4.350 -0.043 0.000 0.283 169 T C -0.601 174.252 174.700 0.255 0.000 1.000 169 T CA 0.086 62.325 62.100 0.232 0.000 0.977 169 T CB 1.405 70.381 68.868 0.180 0.000 0.979 169 T HN 1.162 nan 8.240 nan 0.000 0.446 170 A N 3.349 126.320 122.820 0.251 0.000 2.572 170 A HA 0.692 4.986 4.320 -0.043 0.000 0.295 170 A C -2.079 175.615 177.584 0.184 0.000 1.072 170 A CA -0.643 51.532 52.037 0.229 0.000 0.691 170 A CB 1.527 20.701 19.000 0.291 0.000 1.291 170 A HN 0.839 nan 8.150 nan 0.000 0.404 171 Y N 2.461 122.721 120.300 -0.066 0.000 2.686 171 Y HA 0.508 5.032 4.550 -0.044 0.000 0.331 171 Y C -0.567 175.147 175.900 -0.311 0.000 0.996 171 Y CA -1.158 56.851 58.100 -0.150 0.000 1.293 171 Y CB 0.666 39.039 38.460 -0.144 0.000 1.092 171 Y HN 0.491 nan 8.280 nan 0.000 0.524 172 V N 8.456 128.064 119.914 -0.510 0.000 2.740 172 V HA 0.145 4.239 4.120 -0.043 0.000 0.303 172 V C -1.814 173.693 176.094 -0.978 0.000 1.054 172 V CA -1.308 60.501 62.300 -0.818 0.000 1.106 172 V CB 0.470 32.058 31.823 -0.391 0.000 0.957 172 V HN 0.638 nan 8.190 nan 0.000 0.486 173 P HA -0.008 nan 4.420 nan 0.000 0.267 173 P C -0.367 176.662 177.300 -0.452 0.000 1.205 173 P CA -0.022 62.674 63.100 -0.674 0.000 0.765 173 P CB 0.439 31.865 31.700 -0.457 0.000 0.828 174 N N 2.372 120.855 118.700 -0.363 0.000 2.518 174 N HA 0.062 4.776 4.740 -0.043 0.000 0.266 174 N C 1.312 176.737 175.510 -0.141 0.000 1.196 174 N CA -0.051 52.851 53.050 -0.245 0.000 0.947 174 N CB 1.085 39.440 38.487 -0.220 0.000 1.098 174 N HN 0.331 nan 8.380 nan 0.000 0.450 175 A N 2.639 125.398 122.820 -0.100 0.000 2.067 175 A HA 0.178 4.472 4.320 -0.043 0.000 0.219 175 A C 1.058 178.624 177.584 -0.029 0.000 1.158 175 A CA 1.244 53.257 52.037 -0.040 0.000 0.661 175 A CB -1.045 17.945 19.000 -0.016 0.000 0.801 175 A HN 1.111 nan 8.150 nan 0.000 0.452 176 G N -0.531 108.237 108.800 -0.054 0.000 2.733 176 G HA2 -0.113 3.821 3.960 -0.043 0.000 0.686 176 G HA3 -0.113 3.821 3.960 -0.043 0.000 0.686 176 G C -0.224 174.662 174.900 -0.025 0.000 1.373 176 G CA -0.437 44.637 45.100 -0.043 0.000 0.838 176 G HN 1.231 nan 8.290 nan 0.000 0.588 177 R N 0.645 121.131 120.500 -0.022 0.000 2.570 177 R HA 0.452 4.766 4.340 -0.043 0.000 0.277 177 R C 1.375 177.677 176.300 0.002 0.000 1.039 177 R CA 0.490 56.587 56.100 -0.006 0.000 1.065 177 R CB 0.270 30.566 30.300 -0.006 0.000 0.964 177 R HN 2.581 nan 8.270 nan 0.000 0.428 178 G N 2.294 111.102 108.800 0.014 0.000 2.175 178 G HA2 -0.339 3.595 3.960 -0.043 0.000 0.265 178 G HA3 -0.339 3.595 3.960 -0.043 0.000 0.265 178 G C 0.563 175.474 174.900 0.018 0.000 0.979 178 G CA 0.226 45.336 45.100 0.017 0.000 0.663 178 G HN 0.776 nan 8.290 nan 0.000 0.533 179 L N -2.403 118.830 121.223 0.017 0.000 4.040 179 L HA -0.314 4.000 4.340 -0.043 0.000 0.410 179 L C 2.186 179.068 176.870 0.020 0.000 1.187 179 L CA 0.894 55.746 54.840 0.020 0.000 0.956 179 L CB -2.325 39.751 42.059 0.029 0.000 2.022 179 L HN 0.962 nan 8.230 nan 0.000 0.897 180 V N -3.154 116.767 119.914 0.012 0.000 3.026 180 V HA -0.141 3.953 4.120 -0.043 0.000 0.265 180 V C 1.888 177.996 176.094 0.023 0.000 1.121 180 V CA 1.867 64.174 62.300 0.012 0.000 1.142 180 V CB -0.470 31.352 31.823 -0.002 0.000 0.730 180 V HN 0.579 nan 8.190 nan 0.000 0.503 181 R N -1.007 119.511 120.500 0.031 0.000 2.596 181 R HA 0.381 4.695 4.340 -0.043 0.000 0.369 181 R C 1.407 177.765 176.300 0.096 0.000 1.042 181 R CA -0.199 55.945 56.100 0.073 0.000 1.120 181 R CB 0.530 30.861 30.300 0.053 0.000 1.353 181 R HN 0.472 nan 8.270 nan 0.000 0.564 182 L N 1.121 122.380 121.223 0.060 0.000 2.109 182 L HA -0.037 4.277 4.340 -0.043 0.000 0.207 182 L C 1.621 178.525 176.870 0.056 0.000 1.086 182 L CA 1.936 56.803 54.840 0.046 0.000 0.760 182 L CB -0.002 42.078 42.059 0.035 0.000 0.910 182 L HN 0.139 nan 8.230 nan 0.000 0.437 183 E N -1.551 118.695 120.200 0.076 0.000 2.077 183 E HA -0.284 4.040 4.350 -0.043 0.000 0.193 183 E C 2.034 178.698 176.600 0.106 0.000 0.989 183 E CA 1.567 58.015 56.400 0.079 0.000 0.800 183 E CB -0.372 29.377 29.700 0.082 0.000 0.746 183 E HN 0.590 nan 8.360 nan 0.000 0.452 184 Y N 1.951 122.286 120.300 0.058 0.000 2.163 184 Y HA -0.220 4.305 4.550 -0.042 0.000 0.288 184 Y C 2.393 178.371 175.900 0.129 0.000 1.136 184 Y CA 1.811 59.970 58.100 0.098 0.000 1.147 184 Y CB -0.149 38.352 38.460 0.070 0.000 0.987 184 Y HN -0.158 nan 8.280 nan 0.000 0.509 185 R N 0.883 121.315 120.500 -0.114 0.000 2.117 185 R HA -0.200 4.114 4.340 -0.043 0.000 0.243 185 R C 2.097 178.349 176.300 -0.079 0.000 1.143 185 R CA 2.231 58.238 56.100 -0.154 0.000 0.968 185 R CB -0.688 29.581 30.300 -0.052 0.000 0.863 185 R HN 0.568 nan 8.270 nan 0.000 0.444 186 Q N -0.559 119.216 119.800 -0.042 0.000 2.119 186 Q HA -0.075 4.239 4.340 -0.043 0.000 0.201 186 Q C 2.235 178.208 176.000 -0.044 0.000 0.972 186 Q CA 1.611 57.405 55.803 -0.014 0.000 0.847 186 Q CB -0.051 28.691 28.738 0.007 0.000 0.903 186 Q HN 0.350 nan 8.270 nan 0.000 0.433 187 R N -0.112 120.344 120.500 -0.073 0.000 2.075 187 R HA -0.136 4.178 4.340 -0.043 0.000 0.232 187 R C 2.087 178.248 176.300 -0.232 0.000 1.126 187 R CA 1.293 57.361 56.100 -0.053 0.000 0.963 187 R CB -0.344 30.006 30.300 0.084 0.000 0.858 187 R HN 0.479 nan 8.270 nan 0.000 0.435 188 W N 2.644 123.580 121.300 -0.607 0.000 2.355 188 W HA -0.217 4.421 4.660 -0.038 0.000 0.309 188 W C 0.720 177.004 176.519 -0.391 0.000 1.206 188 W CA 1.521 58.382 57.345 -0.806 0.000 1.284 188 W CB -0.454 28.564 29.460 -0.736 0.000 1.145 188 W HN 0.057 nan 8.180 nan 0.000 0.502 189 D N 0.361 120.729 120.400 -0.052 0.000 2.133 189 D HA -0.258 4.356 4.640 -0.043 0.000 0.195 189 D C 2.013 178.241 176.300 -0.120 0.000 0.997 189 D CA 2.216 56.218 54.000 0.003 0.000 0.840 189 D CB -0.626 40.226 40.800 0.087 0.000 0.947 189 D HN 0.437 nan 8.370 nan 0.000 0.452 190 E N 0.029 120.148 120.200 -0.135 0.000 2.047 190 E HA -0.128 4.196 4.350 -0.043 0.000 0.191 190 E C 2.004 178.511 176.600 -0.155 0.000 0.987 190 E CA 0.984 57.315 56.400 -0.114 0.000 0.799 190 E CB -0.010 29.648 29.700 -0.070 0.000 0.752 190 E HN 0.181 nan 8.360 nan 0.000 0.449 191 A N 0.553 123.225 122.820 -0.248 0.000 1.902 191 A HA -0.175 4.119 4.320 -0.043 0.000 0.217 191 A C 1.977 179.423 177.584 -0.231 0.000 1.181 191 A CA 1.156 53.052 52.037 -0.236 0.000 0.623 191 A CB -0.785 18.017 19.000 -0.331 0.000 0.818 191 A HN 0.466 nan 8.150 nan 0.000 0.443 192 F N 0.580 120.136 119.950 -0.657 0.000 2.146 192 F HA -0.088 4.417 4.527 -0.035 0.000 0.298 192 F C 2.324 177.988 175.800 -0.226 0.000 1.096 192 F CA 1.557 59.217 58.000 -0.567 0.000 1.275 192 F CB -0.466 38.009 39.000 -0.876 0.000 1.008 192 F HN 0.251 nan 8.300 nan 0.000 0.480 193 R N 0.540 120.927 120.500 -0.189 0.000 2.073 193 R HA -0.177 4.138 4.340 -0.043 0.000 0.234 193 R C 2.243 178.426 176.300 -0.195 0.000 1.134 193 R CA 1.859 57.822 56.100 -0.228 0.000 0.952 193 R CB -0.194 30.014 30.300 -0.154 0.000 0.850 193 R HN 0.225 nan 8.270 nan 0.000 0.433 194 K N -0.404 119.922 120.400 -0.124 0.000 2.057 194 K HA -0.176 4.118 4.320 -0.043 0.000 0.207 194 K C 1.951 178.509 176.600 -0.070 0.000 1.049 194 K CA 1.611 57.846 56.287 -0.087 0.000 0.931 194 K CB -0.362 32.110 32.500 -0.045 0.000 0.714 194 K HN 0.135 nan 8.250 nan 0.000 0.440 195 F N 2.082 121.919 119.950 -0.188 0.000 2.095 195 F HA -0.179 4.330 4.527 -0.031 0.000 0.298 195 F C 1.735 177.410 175.800 -0.209 0.000 1.104 195 F CA 1.403 59.303 58.000 -0.167 0.000 1.232 195 F CB -0.325 38.593 39.000 -0.138 0.000 0.987 195 F HN -0.113 nan 8.300 nan 0.000 0.475 196 L N 0.194 121.147 121.223 -0.450 0.000 2.083 196 L HA -0.225 4.089 4.340 -0.043 0.000 0.209 196 L C 2.592 179.217 176.870 -0.408 0.000 1.083 196 L CA 1.746 56.257 54.840 -0.548 0.000 0.752 196 L CB -0.827 40.907 42.059 -0.541 0.000 0.899 196 L HN 0.136 nan 8.230 nan 0.000 0.433 197 K N 0.364 120.579 120.400 -0.308 0.000 2.097 197 K HA -0.153 4.141 4.320 -0.043 0.000 0.206 197 K C 2.048 178.510 176.600 -0.230 0.000 1.049 197 K CA 1.352 57.497 56.287 -0.237 0.000 0.933 197 K CB -0.237 32.153 32.500 -0.183 0.000 0.717 197 K HN 0.346 nan 8.250 nan 0.000 0.442 198 G N 1.251 109.895 108.800 -0.259 0.000 2.421 198 G HA2 -0.215 3.719 3.960 -0.043 0.000 0.216 198 G HA3 -0.215 3.719 3.960 -0.043 0.000 0.216 198 G C 1.475 176.212 174.900 -0.272 0.000 1.171 198 G CA 0.630 45.590 45.100 -0.233 0.000 0.775 198 G HN 0.194 nan 8.290 nan 0.000 0.543 199 L N 0.649 121.627 121.223 -0.408 0.000 2.017 199 L HA -0.038 4.277 4.340 -0.043 0.000 0.208 199 L C 3.372 180.105 176.870 -0.228 0.000 1.073 199 L CA 1.055 55.682 54.840 -0.356 0.000 0.745 199 L CB -0.447 41.323 42.059 -0.481 0.000 0.894 199 L HN 0.305 nan 8.230 nan 0.000 0.432 200 A N 0.061 122.747 122.820 -0.223 0.000 2.070 200 A HA -0.170 4.124 4.320 -0.043 0.000 0.220 200 A C 2.432 179.939 177.584 -0.129 0.000 1.159 200 A CA 1.599 53.542 52.037 -0.157 0.000 0.656 200 A CB -0.552 18.347 19.000 -0.167 0.000 0.800 200 A HN 0.535 nan 8.150 nan 0.000 0.453 201 S N -0.912 114.705 115.700 -0.139 0.000 2.515 201 S HA -0.027 4.417 4.470 -0.043 0.000 0.231 201 S C 1.661 176.207 174.600 -0.089 0.000 0.987 201 S CA 0.971 59.105 58.200 -0.109 0.000 0.936 201 S CB -0.160 62.975 63.200 -0.109 0.000 0.766 201 S HN 0.667 nan 8.310 nan 0.000 0.528 202 R N -0.115 120.329 120.500 -0.093 0.000 2.310 202 R HA 0.446 4.760 4.340 -0.043 0.000 0.199 202 R C 0.205 176.471 176.300 -0.057 0.000 0.891 202 R CA 0.173 56.229 56.100 -0.073 0.000 1.060 202 R CB 0.430 30.681 30.300 -0.082 0.000 1.188 202 R HN 0.227 nan 8.270 nan 0.000 0.607 203 K N 0.737 121.102 120.400 -0.059 0.000 2.527 203 K HA 0.358 4.652 4.320 -0.043 0.000 0.260 203 K C -2.905 173.692 176.600 -0.004 0.000 0.937 203 K CA -2.298 53.974 56.287 -0.024 0.000 0.826 203 K CB 2.448 34.931 32.500 -0.029 0.000 1.359 203 K HN -0.294 nan 8.250 nan 0.000 0.434 204 P HA -0.036 nan 4.420 nan 0.000 0.264 204 P C -1.328 176.037 177.300 0.109 0.000 1.183 204 P CA -0.219 62.919 63.100 0.064 0.000 0.763 204 P CB 0.410 32.166 31.700 0.093 0.000 0.807 205 L N 4.963 126.227 121.223 0.068 0.000 2.346 205 L HA 0.599 4.913 4.340 -0.043 0.000 0.274 205 L C -1.239 175.710 176.870 0.131 0.000 1.007 205 L CA -0.507 54.385 54.840 0.087 0.000 0.818 205 L CB 2.098 44.144 42.059 -0.022 0.000 1.284 205 L HN 0.063 nan 8.230 nan 0.000 0.424 206 V N 5.666 125.710 119.914 0.217 0.000 2.443 206 V HA 0.476 4.570 4.120 -0.043 0.000 0.293 206 V C -0.850 175.393 176.094 0.248 0.000 1.021 206 V CA -0.521 61.923 62.300 0.238 0.000 0.848 206 V CB 1.525 33.529 31.823 0.301 0.000 0.998 206 V HN 0.691 nan 8.190 nan 0.000 0.424 207 L N 7.304 128.660 121.223 0.222 0.000 2.322 207 L HA 0.940 5.254 4.340 -0.043 0.000 0.281 207 L C -0.276 176.753 176.870 0.265 0.000 1.014 207 L CA -0.019 54.952 54.840 0.218 0.000 0.815 207 L CB 1.253 43.388 42.059 0.127 0.000 1.247 207 L HN 0.938 nan 8.230 nan 0.000 0.421 208 C N 2.329 121.772 119.300 0.237 0.000 3.090 208 C HA 1.085 5.519 4.460 -0.043 0.000 0.305 208 C C 0.113 175.154 174.990 0.084 0.000 1.292 208 C CA 0.152 59.213 59.018 0.073 0.000 1.482 208 C CB 0.989 28.716 27.740 -0.021 0.000 1.897 208 C HN 1.591 nan 8.230 nan 0.000 0.469 209 G N 1.115 109.912 108.800 -0.005 0.000 2.346 209 G HA2 0.317 4.251 3.960 -0.043 0.000 0.294 209 G HA3 0.317 4.251 3.960 -0.043 0.000 0.294 209 G C -1.956 173.010 174.900 0.109 0.000 1.294 209 G CA -0.036 45.103 45.100 0.065 0.000 0.962 209 G HN 1.048 nan 8.290 nan 0.000 0.508 210 D N 0.848 121.322 120.400 0.122 0.000 2.411 210 D HA 0.396 5.010 4.640 -0.043 0.000 0.225 210 D C 1.574 177.967 176.300 0.155 0.000 1.156 210 D CA -0.423 53.660 54.000 0.138 0.000 0.874 210 D CB 0.415 41.282 40.800 0.113 0.000 1.034 210 D HN 0.362 nan 8.370 nan 0.000 0.502 211 L N 2.880 124.243 121.223 0.233 0.000 2.591 211 L HA 0.145 4.459 4.340 -0.043 0.000 0.228 211 L C 0.595 177.531 176.870 0.109 0.000 1.133 211 L CA -0.200 54.766 54.840 0.211 0.000 0.880 211 L CB -0.823 41.428 42.059 0.321 0.000 1.033 211 L HN 0.458 nan 8.230 nan 0.000 0.450 212 N N 0.116 118.845 118.700 0.049 0.000 2.714 212 N HA -0.189 4.525 4.740 -0.043 0.000 0.252 212 N C -0.717 174.801 175.510 0.013 0.000 1.014 212 N CA 0.519 53.537 53.050 -0.052 0.000 0.735 212 N CB -0.363 38.013 38.487 -0.184 0.000 0.924 212 N HN 0.172 nan 8.380 nan 0.000 0.540 213 V N -0.707 119.275 119.914 0.113 0.000 2.966 213 V HA 0.676 4.770 4.120 -0.043 0.000 0.288 213 V C -1.454 174.768 176.094 0.215 0.000 1.380 213 V CA -0.226 62.166 62.300 0.155 0.000 0.966 213 V CB 1.927 33.809 31.823 0.099 0.000 1.115 213 V HN 0.145 nan 8.190 nan 0.000 0.436 214 A N 4.249 127.276 122.820 0.344 0.000 2.280 214 A HA 0.475 4.769 4.320 -0.043 0.000 0.320 214 A C 0.714 178.500 177.584 0.337 0.000 1.366 214 A CA 0.227 52.467 52.037 0.337 0.000 0.938 214 A CB -0.078 19.114 19.000 0.320 0.000 1.157 214 A HN 1.239 nan 8.150 nan 0.000 0.536 215 H N 1.661 120.714 119.070 -0.029 0.000 2.252 215 H HA -0.108 4.423 4.556 -0.042 0.000 0.292 215 H C 0.368 175.781 175.328 0.142 0.000 1.082 215 H CA 1.831 57.824 56.048 -0.091 0.000 1.229 215 H CB 0.331 29.968 29.762 -0.208 0.000 1.353 215 H HN 0.651 nan 8.280 nan 0.000 0.488 216 E N -0.521 119.743 120.200 0.107 0.000 2.281 216 E HA 0.051 4.375 4.350 -0.043 0.000 0.257 216 E C 1.078 177.820 176.600 0.237 0.000 0.971 216 E CA -0.305 56.127 56.400 0.054 0.000 0.839 216 E CB 1.610 31.249 29.700 -0.103 0.000 1.238 216 E HN 0.336 nan 8.360 nan 0.000 0.412 217 E N 0.475 120.796 120.200 0.203 0.000 2.118 217 E HA -0.158 4.166 4.350 -0.043 0.000 0.195 217 E C 1.761 178.354 176.600 -0.011 0.000 0.992 217 E CA 0.772 57.254 56.400 0.136 0.000 0.804 217 E CB -0.149 29.613 29.700 0.104 0.000 0.741 217 E HN 0.417 nan 8.360 nan 0.000 0.458 218 I N 0.939 121.518 120.570 0.015 0.000 2.916 218 I HA -0.196 3.948 4.170 -0.043 0.000 0.267 218 I C 0.474 176.616 176.117 0.041 0.000 1.263 218 I CA 1.066 62.362 61.300 -0.005 0.000 1.471 218 I CB 0.130 38.125 38.000 -0.009 0.000 1.089 218 I HN 0.008 nan 8.210 nan 0.000 0.468 219 D N 1.541 121.972 120.400 0.053 0.000 2.340 219 D HA 0.146 4.760 4.640 -0.043 0.000 0.220 219 D C 0.383 176.683 176.300 0.001 0.000 1.039 219 D CA 0.448 54.500 54.000 0.086 0.000 0.866 219 D CB 0.231 41.105 40.800 0.123 0.000 0.913 219 D HN 0.401 nan 8.370 nan 0.000 0.523 220 L N -3.304 117.787 121.223 -0.220 0.000 2.518 220 L HA 0.553 4.867 4.340 -0.043 0.000 0.257 220 L C 0.660 177.154 176.870 -0.625 0.000 0.980 220 L CA -1.023 53.364 54.840 -0.756 0.000 0.837 220 L CB 2.405 43.711 42.059 -1.255 0.000 1.410 220 L HN -0.451 nan 8.230 nan 0.000 0.410 221 R N 1.517 121.507 120.500 -0.851 0.000 2.115 221 R HA 0.042 4.356 4.340 -0.043 0.000 0.226 221 R C 0.444 176.559 176.300 -0.309 0.000 1.100 221 R CA 1.582 57.474 56.100 -0.348 0.000 0.980 221 R CB -0.101 30.018 30.300 -0.303 0.000 0.875 221 R HN 0.829 nan 8.270 nan 0.000 0.445 222 N N 0.165 118.565 118.700 -0.499 0.000 2.918 222 N HA 0.184 4.898 4.740 -0.043 0.000 0.270 222 N C -2.206 173.013 175.510 -0.486 0.000 1.536 222 N CA -2.244 50.582 53.050 -0.374 0.000 0.877 222 N CB 1.347 39.668 38.487 -0.276 0.000 1.190 222 N HN -0.005 nan 8.380 nan 0.000 0.492 223 P HA -0.138 nan 4.420 nan 0.000 0.216 223 P C 0.883 178.124 177.300 -0.098 0.000 1.153 223 P CA 1.117 63.914 63.100 -0.506 0.000 0.844 223 P CB 0.655 32.181 31.700 -0.290 0.000 0.787 224 K N -0.350 120.019 120.400 -0.051 0.000 2.097 224 K HA -0.049 4.245 4.320 -0.043 0.000 0.206 224 K C 2.299 178.909 176.600 0.018 0.000 1.049 224 K CA 1.599 57.896 56.287 0.017 0.000 0.933 224 K CB -0.714 31.789 32.500 0.004 0.000 0.717 224 K HN 0.194 nan 8.250 nan 0.000 0.442 225 G N 0.100 108.882 108.800 -0.029 0.000 2.880 225 G HA2 -0.083 3.851 3.960 -0.043 0.000 0.209 225 G HA3 -0.083 3.851 3.960 -0.043 0.000 0.209 225 G C 0.904 175.823 174.900 0.032 0.000 1.157 225 G CA 0.021 45.120 45.100 -0.002 0.000 0.779 225 G HN 0.183 nan 8.290 nan 0.000 0.539 226 N N 0.159 118.874 118.700 0.026 0.000 2.204 226 N HA 0.090 4.804 4.740 -0.043 0.000 0.219 226 N C 1.338 177.030 175.510 0.303 0.000 1.151 226 N CA -0.113 53.017 53.050 0.133 0.000 0.867 226 N CB 0.526 38.998 38.487 -0.026 0.000 1.043 226 N HN 0.269 nan 8.380 nan 0.000 0.516 227 K N 0.827 121.390 120.400 0.273 0.000 2.360 227 K HA -0.048 4.246 4.320 -0.043 0.000 0.201 227 K C 0.818 177.502 176.600 0.141 0.000 1.046 227 K CA 1.031 57.459 56.287 0.236 0.000 0.940 227 K CB 0.182 32.766 32.500 0.139 0.000 0.748 227 K HN 0.114 nan 8.250 nan 0.000 0.465 228 K N 0.046 120.530 120.400 0.140 0.000 2.506 228 K HA 0.145 4.439 4.320 -0.043 0.000 0.204 228 K C -0.499 176.174 176.600 0.121 0.000 1.045 228 K CA -0.151 56.198 56.287 0.102 0.000 1.074 228 K CB 0.648 33.192 32.500 0.074 0.000 0.842 228 K HN 0.128 nan 8.250 nan 0.000 0.514 229 N N 0.762 119.573 118.700 0.184 0.000 2.430 229 N HA 0.367 5.081 4.740 -0.043 0.000 0.298 229 N C -0.841 174.790 175.510 0.202 0.000 1.130 229 N CA -0.638 52.527 53.050 0.192 0.000 0.894 229 N CB 1.452 40.096 38.487 0.262 0.000 1.209 229 N HN 0.035 nan 8.380 nan 0.000 0.503 230 A N 0.541 123.424 122.820 0.104 0.000 2.567 230 A HA 0.386 4.680 4.320 -0.043 0.000 0.240 230 A C 1.350 178.963 177.584 0.049 0.000 1.053 230 A CA 0.978 53.039 52.037 0.040 0.000 0.755 230 A CB -0.841 18.129 19.000 -0.050 0.000 0.978 230 A HN 0.974 nan 8.150 nan 0.000 0.507 231 G N 0.397 109.261 108.800 0.106 0.000 2.232 231 G HA2 -0.204 3.730 3.960 -0.043 0.000 0.226 231 G HA3 -0.204 3.730 3.960 -0.043 0.000 0.226 231 G C 0.185 175.411 174.900 0.543 0.000 0.996 231 G CA 0.589 45.810 45.100 0.201 0.000 0.626 231 G HN 1.511 nan 8.290 nan 0.000 0.509 232 F N 2.638 122.757 119.950 0.282 0.000 2.802 232 F HA 0.386 4.887 4.527 -0.043 0.000 0.346 232 F C 1.030 176.900 175.800 0.117 0.000 1.229 232 F CA 0.465 58.584 58.000 0.200 0.000 1.142 232 F CB 0.240 39.338 39.000 0.164 0.000 1.146 232 F HN 0.298 nan 8.300 nan 0.000 0.510 233 T N -1.840 112.749 114.554 0.059 0.000 2.882 233 T HA 0.301 4.625 4.350 -0.043 0.000 0.287 233 T C -1.747 172.895 174.700 -0.096 0.000 1.014 233 T CA -1.543 60.547 62.100 -0.015 0.000 1.049 233 T CB 1.533 70.420 68.868 0.031 0.000 1.001 233 T HN -0.130 nan 8.240 nan 0.000 0.525 234 P HA -0.092 nan 4.420 nan 0.000 0.216 234 P C 1.603 178.884 177.300 -0.031 0.000 1.150 234 P CA 1.032 64.081 63.100 -0.085 0.000 0.837 234 P CB 0.031 31.698 31.700 -0.055 0.000 0.786 235 Q N -0.215 119.580 119.800 -0.008 0.000 2.061 235 Q HA -0.192 4.122 4.340 -0.043 0.000 0.204 235 Q C 2.105 178.124 176.000 0.032 0.000 0.984 235 Q CA 1.657 57.468 55.803 0.014 0.000 0.846 235 Q CB -0.722 28.027 28.738 0.018 0.000 0.902 235 Q HN 0.406 nan 8.270 nan 0.000 0.421 236 E N -0.032 120.190 120.200 0.036 0.000 2.072 236 E HA -0.119 4.206 4.350 -0.043 0.000 0.190 236 E C 2.082 178.744 176.600 0.102 0.000 0.982 236 E CA 0.718 57.160 56.400 0.070 0.000 0.803 236 E CB -0.017 29.727 29.700 0.074 0.000 0.755 236 E HN 0.237 nan 8.360 nan 0.000 0.453 237 R N 0.693 121.229 120.500 0.061 0.000 2.075 237 R HA -0.144 4.170 4.340 -0.043 0.000 0.232 237 R C 2.455 178.860 176.300 0.176 0.000 1.126 237 R CA 1.264 57.434 56.100 0.117 0.000 0.963 237 R CB -0.213 30.067 30.300 -0.033 0.000 0.858 237 R HN 0.192 nan 8.270 nan 0.000 0.435 238 Q N 0.220 120.076 119.800 0.094 0.000 2.119 238 Q HA -0.111 4.203 4.340 -0.043 0.000 0.201 238 Q C 2.026 178.076 176.000 0.084 0.000 0.972 238 Q CA 1.597 57.452 55.803 0.087 0.000 0.847 238 Q CB -0.126 28.638 28.738 0.043 0.000 0.903 238 Q HN 0.439 nan 8.270 nan 0.000 0.433 239 G N 0.199 109.051 108.800 0.087 0.000 2.418 239 G HA2 -0.296 3.638 3.960 -0.043 0.000 0.217 239 G HA3 -0.296 3.638 3.960 -0.043 0.000 0.217 239 G C 1.149 176.091 174.900 0.070 0.000 1.158 239 G CA 0.641 45.784 45.100 0.072 0.000 0.771 239 G HN 0.466 nan 8.290 nan 0.000 0.545 240 F N 2.223 122.144 119.950 -0.048 0.000 2.146 240 F HA 0.071 4.575 4.527 -0.037 0.000 0.298 240 F C 2.606 178.266 175.800 -0.233 0.000 1.096 240 F CA 1.588 59.494 58.000 -0.156 0.000 1.275 240 F CB -0.322 38.551 39.000 -0.211 0.000 1.008 240 F HN 0.125 nan 8.300 nan 0.000 0.480 241 G N -0.624 108.189 108.800 0.023 0.000 2.422 241 G HA2 -0.320 3.614 3.960 -0.043 0.000 0.218 241 G HA3 -0.320 3.614 3.960 -0.043 0.000 0.218 241 G C 1.441 176.299 174.900 -0.071 0.000 1.146 241 G CA 1.021 46.127 45.100 0.009 0.000 0.769 241 G HN 0.371 nan 8.290 nan 0.000 0.547 242 E N 0.040 120.206 120.200 -0.057 0.000 2.150 242 E HA -0.046 4.278 4.350 -0.043 0.000 0.193 242 E C 2.295 178.811 176.600 -0.141 0.000 0.985 242 E CA 0.391 56.747 56.400 -0.073 0.000 0.814 242 E CB -0.382 29.291 29.700 -0.044 0.000 0.752 242 E HN 0.299 nan 8.360 nan 0.000 0.466 243 L N 0.148 121.244 121.223 -0.211 0.000 2.017 243 L HA -0.104 4.210 4.340 -0.043 0.000 0.208 243 L C 2.074 178.759 176.870 -0.309 0.000 1.073 243 L CA 1.670 56.343 54.840 -0.279 0.000 0.745 243 L CB -0.571 41.270 42.059 -0.362 0.000 0.894 243 L HN 0.235 nan 8.230 nan 0.000 0.432 244 L N -0.969 120.028 121.223 -0.377 0.000 2.042 244 L HA -0.250 4.064 4.340 -0.043 0.000 0.210 244 L C 2.666 179.449 176.870 -0.143 0.000 1.076 244 L CA 1.651 56.328 54.840 -0.273 0.000 0.749 244 L CB -0.667 41.239 42.059 -0.255 0.000 0.893 244 L HN 0.434 nan 8.230 nan 0.000 0.432 245 Q N -0.460 119.270 119.800 -0.116 0.000 2.083 245 Q HA -0.108 4.207 4.340 -0.043 0.000 0.198 245 Q C 2.435 178.369 176.000 -0.110 0.000 0.969 245 Q CA 1.397 57.154 55.803 -0.076 0.000 0.838 245 Q CB -0.166 28.545 28.738 -0.044 0.000 0.900 245 Q HN 0.537 nan 8.270 nan 0.000 0.436 246 A N 0.446 123.190 122.820 -0.127 0.000 1.897 246 A HA -0.091 4.203 4.320 -0.043 0.000 0.215 246 A C 2.340 179.827 177.584 -0.163 0.000 1.181 246 A CA 0.964 52.922 52.037 -0.132 0.000 0.620 246 A CB -0.609 18.316 19.000 -0.124 0.000 0.821 246 A HN 0.171 nan 8.150 nan 0.000 0.443 247 V N 0.904 120.701 119.914 -0.195 0.000 2.233 247 V HA -0.086 4.008 4.120 -0.043 0.000 0.247 247 V C -0.985 174.975 176.094 -0.223 0.000 1.050 247 V CA 2.008 64.180 62.300 -0.214 0.000 1.010 247 V CB -1.646 30.039 31.823 -0.231 0.000 0.637 247 V HN 0.537 nan 8.190 nan 0.000 0.444 248 P HA 0.526 nan 4.420 nan 0.000 0.285 248 P C -1.198 175.933 177.300 -0.282 0.000 1.280 248 P CA -0.312 62.600 63.100 -0.314 0.000 0.862 248 P CB 2.124 33.553 31.700 -0.451 0.000 1.153 249 L N 0.093 121.233 121.223 -0.138 0.000 2.393 249 L HA 0.758 5.072 4.340 -0.043 0.000 0.260 249 L C -0.279 176.654 176.870 0.105 0.000 1.002 249 L CA -1.080 53.746 54.840 -0.023 0.000 0.818 249 L CB 2.245 44.236 42.059 -0.113 0.000 1.369 249 L HN 0.408 nan 8.230 nan 0.000 0.412 250 A N 0.284 123.174 122.820 0.116 0.000 2.350 250 A HA 0.460 4.754 4.320 -0.043 0.000 0.324 250 A C -1.053 176.598 177.584 0.111 0.000 1.118 250 A CA -0.471 51.607 52.037 0.068 0.000 0.783 250 A CB 1.223 20.162 19.000 -0.102 0.000 1.236 250 A HN 0.667 nan 8.150 nan 0.000 0.457 251 D N 2.357 122.874 120.400 0.195 0.000 2.359 251 D HA 0.127 4.741 4.640 -0.043 0.000 0.250 251 D C 1.612 178.123 176.300 0.352 0.000 1.264 251 D CA 0.789 54.999 54.000 0.351 0.000 0.911 251 D CB 0.756 41.846 40.800 0.482 0.000 1.056 251 D HN 0.522 nan 8.370 nan 0.000 0.499 252 S N 3.929 119.836 115.700 0.346 0.000 2.368 252 S HA -0.283 4.161 4.470 -0.043 0.000 0.226 252 S C 1.985 176.805 174.600 0.367 0.000 1.044 252 S CA 0.747 59.132 58.200 0.309 0.000 1.062 252 S CB -0.770 62.615 63.200 0.309 0.000 0.931 252 S HN 0.564 nan 8.310 nan 0.000 0.440 253 F N 2.832 122.984 119.950 0.338 0.000 2.102 253 F HA 0.041 4.541 4.527 -0.044 0.000 0.298 253 F C 2.689 178.685 175.800 0.327 0.000 1.105 253 F CA 1.749 59.966 58.000 0.361 0.000 1.239 253 F CB -0.378 38.818 39.000 0.328 0.000 0.991 253 F HN 0.119 nan 8.300 nan 0.000 0.474 254 R N -0.548 120.190 120.500 0.396 0.000 2.148 254 R HA -0.150 4.164 4.340 -0.043 0.000 0.227 254 R C 2.134 178.493 176.300 0.099 0.000 1.103 254 R CA 1.681 57.924 56.100 0.238 0.000 0.983 254 R CB -1.082 29.439 30.300 0.369 0.000 0.874 254 R HN 0.549 nan 8.270 nan 0.000 0.451 255 H N -0.499 118.590 119.070 0.031 0.000 2.353 255 H HA 0.005 4.536 4.556 -0.040 0.000 0.300 255 H C 1.515 176.736 175.328 -0.179 0.000 1.090 255 H CA 2.137 58.157 56.048 -0.047 0.000 1.327 255 H CB -0.028 29.717 29.762 -0.028 0.000 1.383 255 H HN 0.203 nan 8.280 nan 0.000 0.508 256 L N -1.049 119.962 121.223 -0.353 0.000 2.209 256 L HA -0.029 4.285 4.340 -0.043 0.000 0.207 256 L C 0.232 176.514 176.870 -0.981 0.000 1.094 256 L CA 0.484 54.870 54.840 -0.756 0.000 0.790 256 L CB 0.150 41.633 42.059 -0.961 0.000 0.932 256 L HN 0.271 nan 8.230 nan 0.000 0.447 257 Y N -0.833 119.255 120.300 -0.353 0.000 2.562 257 Y HA 0.267 4.792 4.550 -0.042 0.000 0.363 257 Y C -1.631 174.128 175.900 -0.235 0.000 0.991 257 Y CA -2.685 55.198 58.100 -0.360 0.000 1.121 257 Y CB -0.219 37.845 38.460 -0.661 0.000 1.159 257 Y HN -0.076 nan 8.280 nan 0.000 0.651 258 P HA -0.155 nan 4.420 nan 0.000 0.218 258 P C 0.163 177.472 177.300 0.016 0.000 1.148 258 P CA 1.625 64.718 63.100 -0.011 0.000 0.822 258 P CB 0.589 32.262 31.700 -0.045 0.000 0.784 259 N N -1.385 117.321 118.700 0.009 0.000 2.200 259 N HA 0.057 4.771 4.740 -0.043 0.000 0.224 259 N C -0.157 175.348 175.510 -0.009 0.000 1.179 259 N CA 0.192 53.242 53.050 0.000 0.000 0.877 259 N CB 0.386 38.869 38.487 -0.007 0.000 1.072 259 N HN 0.042 nan 8.380 nan 0.000 0.519 260 T N 4.175 118.743 114.554 0.022 0.000 2.737 260 T HA 0.222 4.546 4.350 -0.043 0.000 0.296 260 T C -2.117 172.542 174.700 -0.068 0.000 0.922 260 T CA -0.747 61.364 62.100 0.018 0.000 1.079 260 T CB 1.638 70.558 68.868 0.087 0.000 0.892 260 T HN 0.151 nan 8.240 nan 0.000 0.514 261 P HA 0.309 nan 4.420 nan 0.000 0.283 261 P C -0.697 176.214 177.300 -0.649 0.000 1.278 261 P CA -0.707 62.043 63.100 -0.584 0.000 0.834 261 P CB 0.584 31.682 31.700 -1.003 0.000 1.150 262 Y N -3.241 116.834 120.300 -0.374 0.000 4.409 262 Y HA -0.193 4.331 4.550 -0.043 0.000 0.228 262 Y C 0.539 175.631 175.900 -1.347 0.000 1.108 262 Y CA 0.263 57.915 58.100 -0.746 0.000 1.955 262 Y CB -3.019 35.328 38.460 -0.188 0.000 1.615 262 Y HN 0.495 nan 8.280 nan 0.000 0.665 263 A N 0.184 122.198 122.820 -1.343 0.000 2.444 263 A HA 0.706 5.000 4.320 -0.043 0.000 0.332 263 A C -0.550 176.400 177.584 -1.057 0.000 1.430 263 A CA -0.356 50.797 52.037 -1.474 0.000 0.975 263 A CB -0.018 18.329 19.000 -1.088 0.000 1.147 263 A HN 0.220 nan 8.150 nan 0.000 0.524 264 Y N 0.030 120.071 120.300 -0.432 0.000 2.630 264 Y HA 0.608 5.132 4.550 -0.044 0.000 0.337 264 Y C 1.387 176.910 175.900 -0.628 0.000 1.051 264 Y CA -0.567 57.230 58.100 -0.505 0.000 1.121 264 Y CB 1.737 39.855 38.460 -0.571 0.000 1.299 264 Y HN 0.553 nan 8.280 nan 0.000 0.498 265 T N -3.009 111.213 114.554 -0.554 0.000 3.058 265 T HA 0.332 4.656 4.350 -0.043 0.000 0.278 265 T C -0.659 173.650 174.700 -0.652 0.000 0.974 265 T CA -0.030 61.768 62.100 -0.503 0.000 0.893 265 T CB -0.251 68.469 68.868 -0.248 0.000 1.138 265 T HN 0.350 nan 8.240 nan 0.000 0.529 266 F N 1.099 120.327 119.950 -1.204 0.000 2.581 266 F HA 0.666 5.167 4.527 -0.043 0.000 0.311 266 F C -2.452 172.756 175.800 -0.987 0.000 1.113 266 F CA -1.663 55.701 58.000 -1.060 0.000 0.935 266 F CB 1.540 39.897 39.000 -1.072 0.000 1.232 266 F HN 0.086 nan 8.300 nan 0.000 0.445 267 W N 4.602 125.098 121.300 -1.340 0.000 3.097 267 W HA 0.273 4.908 4.660 -0.042 0.000 0.335 267 W C -0.767 175.000 176.519 -1.252 0.000 1.114 267 W CA -0.888 55.834 57.345 -1.039 0.000 1.231 267 W CB 2.104 31.304 29.460 -0.434 0.000 1.388 267 W HN 0.426 nan 8.180 nan 0.000 0.485 268 T N 2.321 116.441 114.554 -0.722 0.000 2.946 268 T HA -0.110 4.214 4.350 -0.043 0.000 0.311 268 T C 0.972 175.623 174.700 -0.082 0.000 1.063 268 T CA 0.558 62.475 62.100 -0.304 0.000 1.139 268 T CB 0.807 69.660 68.868 -0.025 0.000 0.994 268 T HN 0.221 nan 8.240 nan 0.000 0.547 269 Y N 0.742 121.047 120.300 0.008 0.000 2.333 269 Y HA 0.002 4.527 4.550 -0.043 0.000 0.290 269 Y C 1.552 177.461 175.900 0.016 0.000 1.144 269 Y CA 0.700 58.816 58.100 0.027 0.000 1.228 269 Y CB -0.209 38.285 38.460 0.056 0.000 0.985 269 Y HN 0.457 nan 8.280 nan 0.000 0.542 270 M N -0.522 119.185 119.600 0.179 0.000 2.267 270 M HA 0.090 4.544 4.480 -0.043 0.000 0.303 270 M C 0.941 177.283 176.300 0.071 0.000 1.164 270 M CA -0.205 55.159 55.300 0.108 0.000 1.060 270 M CB 0.591 33.248 32.600 0.095 0.000 1.455 270 M HN 0.168 nan 8.290 nan 0.000 0.483 271 M N -0.372 119.260 119.600 0.052 0.000 2.762 271 M HA -0.274 4.180 4.480 -0.043 0.000 0.190 271 M C -0.168 176.148 176.300 0.027 0.000 0.586 271 M CA 0.571 55.893 55.300 0.036 0.000 0.620 271 M CB -3.185 29.438 32.600 0.039 0.000 2.269 271 M HN 0.914 nan 8.290 nan 0.000 0.563 272 N N -1.808 116.909 118.700 0.027 0.000 2.710 272 N HA -0.200 4.514 4.740 -0.043 0.000 0.249 272 N C 1.027 176.535 175.510 -0.003 0.000 1.059 272 N CA 0.839 53.895 53.050 0.009 0.000 0.720 272 N CB -0.949 37.536 38.487 -0.003 0.000 0.983 272 N HN 0.767 nan 8.380 nan 0.000 0.544 273 A N 0.304 123.134 122.820 0.016 0.000 1.908 273 A HA -0.207 4.087 4.320 -0.043 0.000 0.218 273 A C 2.133 179.718 177.584 0.001 0.000 1.181 273 A CA 1.941 54.000 52.037 0.037 0.000 0.627 273 A CB -0.406 18.631 19.000 0.061 0.000 0.818 273 A HN 0.492 nan 8.150 nan 0.000 0.445 274 R N 0.236 120.655 120.500 -0.135 0.000 2.081 274 R HA -0.133 4.181 4.340 -0.043 0.000 0.235 274 R C 2.449 178.505 176.300 -0.406 0.000 1.131 274 R CA 1.889 57.655 56.100 -0.556 0.000 0.960 274 R CB -0.293 29.645 30.300 -0.604 0.000 0.856 274 R HN 0.675 nan 8.270 nan 0.000 0.436 275 S N -0.058 115.518 115.700 -0.207 0.000 2.447 275 S HA -0.094 4.350 4.470 -0.043 0.000 0.233 275 S C 1.424 175.965 174.600 -0.098 0.000 1.006 275 S CA 1.057 59.171 58.200 -0.143 0.000 0.957 275 S CB 0.019 63.166 63.200 -0.087 0.000 0.773 275 S HN 0.339 nan 8.310 nan 0.000 0.507 276 K N 0.820 121.180 120.400 -0.066 0.000 2.358 276 K HA 0.259 4.553 4.320 -0.043 0.000 0.197 276 K C 0.225 176.838 176.600 0.023 0.000 1.025 276 K CA 0.140 56.412 56.287 -0.025 0.000 1.104 276 K CB 0.020 32.513 32.500 -0.012 0.000 0.855 276 K HN 0.305 nan 8.250 nan 0.000 0.531 277 N N 0.979 119.708 118.700 0.049 0.000 2.738 277 N HA -0.155 4.559 4.740 -0.043 0.000 0.249 277 N C -1.402 174.340 175.510 0.388 0.000 1.047 277 N CA 0.313 53.537 53.050 0.289 0.000 0.707 277 N CB -1.196 37.442 38.487 0.252 0.000 0.937 277 N HN -0.070 nan 8.380 nan 0.000 0.545 278 V N 0.633 120.717 119.914 0.284 0.000 2.247 278 V HA 0.714 4.808 4.120 -0.043 0.000 0.262 278 V C 1.308 177.421 176.094 0.031 0.000 1.096 278 V CA 0.279 62.626 62.300 0.077 0.000 0.895 278 V CB 0.662 32.501 31.823 0.027 0.000 1.141 278 V HN 0.484 nan 8.190 nan 0.000 0.478 279 G N 2.545 111.119 108.800 -0.376 0.000 3.176 279 G HA2 0.734 4.668 3.960 -0.043 0.000 0.272 279 G HA3 0.734 4.668 3.960 -0.043 0.000 0.272 279 G C -2.150 172.153 174.900 -0.995 0.000 1.349 279 G CA -0.640 44.046 45.100 -0.689 0.000 0.953 279 G HN 0.392 nan 8.290 nan 0.000 0.559 280 W N -0.877 119.926 121.300 -0.828 0.000 3.022 280 W HA 0.651 5.284 4.660 -0.044 0.000 0.335 280 W C -0.022 176.310 176.519 -0.310 0.000 1.133 280 W CA -1.049 56.003 57.345 -0.489 0.000 1.219 280 W CB 1.805 31.149 29.460 -0.194 0.000 1.409 280 W HN 0.437 nan 8.180 nan 0.000 0.507 281 R N 2.847 123.376 120.500 0.048 0.000 2.287 281 R HA 0.411 4.725 4.340 -0.043 0.000 0.327 281 R C 0.038 176.216 176.300 -0.204 0.000 1.109 281 R CA -0.031 55.971 56.100 -0.162 0.000 1.013 281 R CB 0.012 30.167 30.300 -0.242 0.000 1.126 281 R HN 0.779 nan 8.270 nan 0.000 0.503 282 L N 2.123 123.250 121.223 -0.161 0.000 2.638 282 L HA 0.279 4.593 4.340 -0.043 0.000 0.232 282 L C -0.415 176.453 176.870 -0.003 0.000 1.099 282 L CA 0.094 54.927 54.840 -0.012 0.000 0.883 282 L CB 0.451 42.506 42.059 -0.006 0.000 1.136 282 L HN 0.525 nan 8.230 nan 0.000 0.492 283 D N -0.587 119.687 120.400 -0.210 0.000 2.193 283 D HA 0.503 5.117 4.640 -0.043 0.000 0.244 283 D C -1.068 175.046 176.300 -0.310 0.000 1.064 283 D CA -0.051 53.879 54.000 -0.118 0.000 0.845 283 D CB 1.201 41.956 40.800 -0.074 0.000 1.148 283 D HN -0.138 nan 8.370 nan 0.000 0.464 284 Y N 0.575 120.848 120.300 -0.045 0.000 2.638 284 Y HA 0.621 5.146 4.550 -0.041 0.000 0.339 284 Y C -0.928 174.880 175.900 -0.153 0.000 1.084 284 Y CA -1.308 56.802 58.100 0.017 0.000 1.068 284 Y CB 1.189 39.783 38.460 0.223 0.000 1.294 284 Y HN 0.245 nan 8.280 nan 0.000 0.480 285 F N 2.079 122.266 119.950 0.395 0.000 2.577 285 F HA 0.516 5.016 4.527 -0.045 0.000 0.344 285 F C -1.012 174.942 175.800 0.258 0.000 1.145 285 F CA -0.819 57.345 58.000 0.273 0.000 0.996 285 F CB 0.983 40.115 39.000 0.220 0.000 1.248 285 F HN 0.111 nan 8.300 nan 0.000 0.447 286 L N 5.266 126.699 121.223 0.349 0.000 2.307 286 L HA 0.653 4.967 4.340 -0.043 0.000 0.284 286 L C -0.646 176.318 176.870 0.156 0.000 1.023 286 L CA -0.699 54.264 54.840 0.205 0.000 0.810 286 L CB 1.591 43.692 42.059 0.071 0.000 1.231 286 L HN 0.431 nan 8.230 nan 0.000 0.423 287 L N 1.215 122.505 121.223 0.111 0.000 2.341 287 L HA 0.507 4.821 4.340 -0.043 0.000 0.267 287 L C 0.190 177.096 176.870 0.060 0.000 1.009 287 L CA -0.686 54.197 54.840 0.073 0.000 0.819 287 L CB 2.077 44.160 42.059 0.040 0.000 1.323 287 L HN 0.490 nan 8.230 nan 0.000 0.425 288 S N -0.343 115.381 115.700 0.040 0.000 2.572 288 S HA 0.033 4.477 4.470 -0.043 0.000 0.279 288 S C 0.900 175.565 174.600 0.109 0.000 1.341 288 S CA -0.412 57.807 58.200 0.031 0.000 1.043 288 S CB 0.470 63.667 63.200 -0.005 0.000 0.887 288 S HN 0.525 nan 8.310 nan 0.000 0.516 289 H N 2.103 121.129 119.070 -0.072 0.000 2.390 289 H HA -0.097 4.438 4.556 -0.034 0.000 0.298 289 H C 2.424 177.709 175.328 -0.072 0.000 1.106 289 H CA 1.804 57.803 56.048 -0.081 0.000 1.297 289 H CB -0.720 29.003 29.762 -0.065 0.000 1.375 289 H HN 0.668 nan 8.280 nan 0.000 0.509 290 S N -0.068 115.677 115.700 0.075 0.000 2.469 290 S HA -0.064 4.380 4.470 -0.043 0.000 0.238 290 S C 1.858 176.455 174.600 -0.004 0.000 0.998 290 S CA 0.759 58.973 58.200 0.023 0.000 0.957 290 S CB -0.414 62.793 63.200 0.011 0.000 0.764 290 S HN 0.374 nan 8.310 nan 0.000 0.514 291 L N 0.295 121.510 121.223 -0.014 0.000 2.567 291 L HA 0.302 4.616 4.340 -0.043 0.000 0.225 291 L C 2.010 178.838 176.870 -0.070 0.000 1.119 291 L CA 0.033 54.846 54.840 -0.045 0.000 0.871 291 L CB -0.317 41.711 42.059 -0.052 0.000 1.036 291 L HN 0.296 nan 8.230 nan 0.000 0.459 292 L N 0.591 121.760 121.223 -0.090 0.000 2.079 292 L HA -0.157 4.157 4.340 -0.043 0.000 0.210 292 L C -0.273 176.552 176.870 -0.074 0.000 1.081 292 L CA 1.425 56.178 54.840 -0.145 0.000 0.752 292 L CB -1.500 40.407 42.059 -0.254 0.000 0.896 292 L HN 0.246 nan 8.230 nan 0.000 0.433 293 P HA -0.077 nan 4.420 nan 0.000 0.230 293 P C 0.821 178.102 177.300 -0.033 0.000 1.158 293 P CA 1.018 64.100 63.100 -0.030 0.000 0.769 293 P CB 0.134 31.820 31.700 -0.024 0.000 0.807 294 A N -1.329 121.463 122.820 -0.046 0.000 2.348 294 A HA 0.160 4.454 4.320 -0.043 0.000 0.224 294 A C 0.653 178.206 177.584 -0.052 0.000 1.227 294 A CA -0.142 51.863 52.037 -0.053 0.000 0.885 294 A CB -0.613 18.343 19.000 -0.074 0.000 0.933 294 A HN 0.132 nan 8.150 nan 0.000 0.506 295 L N 0.218 121.415 121.223 -0.044 0.000 2.418 295 L HA 0.220 4.535 4.340 -0.043 0.000 0.274 295 L C 0.698 177.566 176.870 -0.003 0.000 1.135 295 L CA 0.145 54.970 54.840 -0.025 0.000 0.870 295 L CB 0.508 42.558 42.059 -0.014 0.000 1.154 295 L HN 0.321 nan 8.230 nan 0.000 0.462 296 C N 2.868 122.177 119.300 0.014 0.000 2.543 296 C HA 0.401 4.835 4.460 -0.043 0.000 0.289 296 C C 0.496 175.504 174.990 0.031 0.000 1.368 296 C CA -0.064 58.959 59.018 0.007 0.000 1.778 296 C CB -0.335 27.405 27.740 -0.000 0.000 2.155 296 C HN 0.936 nan 8.230 nan 0.000 0.529 297 D N -1.425 119.044 120.400 0.116 0.000 2.653 297 D HA 0.315 4.929 4.640 -0.043 0.000 0.258 297 D C -1.603 174.853 176.300 0.260 0.000 1.252 297 D CA 0.110 54.223 54.000 0.188 0.000 0.777 297 D CB 1.822 42.741 40.800 0.199 0.000 1.339 297 D HN 0.033 nan 8.370 nan 0.000 0.422 298 S N 1.205 117.118 115.700 0.355 0.000 2.756 298 S HA 0.531 4.975 4.470 -0.043 0.000 0.303 298 S C -1.083 173.855 174.600 0.564 0.000 1.135 298 S CA -0.779 57.669 58.200 0.414 0.000 1.066 298 S CB 0.347 63.840 63.200 0.488 0.000 1.008 298 S HN 0.224 nan 8.310 nan 0.000 0.482 299 K N 3.548 124.215 120.400 0.445 0.000 2.166 299 K HA 0.587 4.881 4.320 -0.043 0.000 0.245 299 K C -0.597 176.182 176.600 0.298 0.000 0.967 299 K CA -0.688 55.837 56.287 0.397 0.000 0.863 299 K CB 1.186 33.891 32.500 0.341 0.000 1.107 299 K HN 0.618 nan 8.250 nan 0.000 0.436 300 I N 2.849 123.554 120.570 0.225 0.000 2.448 300 I HA 0.206 4.350 4.170 -0.043 0.000 0.281 300 I C 0.020 176.221 176.117 0.140 0.000 1.027 300 I CA -0.881 60.480 61.300 0.102 0.000 1.111 300 I CB 1.215 39.207 38.000 -0.014 0.000 1.236 300 I HN 0.123 nan 8.210 nan 0.000 0.452 301 R N 4.268 124.807 120.500 0.065 0.000 3.710 301 R HA 0.172 4.486 4.340 -0.043 0.000 0.201 301 R C 1.040 177.343 176.300 0.004 0.000 1.641 301 R CA -0.133 55.993 56.100 0.044 0.000 1.390 301 R CB -0.345 29.939 30.300 -0.028 0.000 1.341 301 R HN 0.570 nan 8.270 nan 0.000 0.728 302 S N 1.155 116.925 115.700 0.117 0.000 2.402 302 S HA -0.181 4.263 4.470 -0.043 0.000 0.233 302 S C 1.317 175.924 174.600 0.012 0.000 1.030 302 S CA 1.398 59.690 58.200 0.152 0.000 1.003 302 S CB 0.089 63.417 63.200 0.214 0.000 0.813 302 S HN 0.484 nan 8.310 nan 0.000 0.477 303 K N 1.076 121.481 120.400 0.009 0.000 2.400 303 K HA 0.273 4.567 4.320 -0.043 0.000 0.194 303 K C 0.529 177.124 176.600 -0.007 0.000 1.033 303 K CA 0.192 56.476 56.287 -0.005 0.000 1.021 303 K CB 0.098 32.619 32.500 0.035 0.000 0.808 303 K HN 0.275 nan 8.250 nan 0.000 0.505 304 A N 2.155 124.917 122.820 -0.097 0.000 2.444 304 A HA 0.270 4.564 4.320 -0.043 0.000 0.273 304 A C 0.021 177.606 177.584 0.003 0.000 1.136 304 A CA -0.209 51.705 52.037 -0.206 0.000 0.799 304 A CB -0.084 18.324 19.000 -0.987 0.000 1.081 304 A HN 0.152 nan 8.150 nan 0.000 0.509 305 L N 1.804 123.122 121.223 0.158 0.000 2.416 305 L HA 0.734 5.048 4.340 -0.043 0.000 0.263 305 L C 1.419 178.536 176.870 0.410 0.000 1.065 305 L CA 0.264 55.253 54.840 0.249 0.000 0.798 305 L CB 1.144 43.297 42.059 0.157 0.000 1.267 305 L HN 0.990 nan 8.230 nan 0.000 0.467 306 G N -0.396 108.621 108.800 0.361 0.000 2.318 306 G HA2 -0.152 3.782 3.960 -0.043 0.000 0.172 306 G HA3 -0.152 3.782 3.960 -0.043 0.000 0.172 306 G C -0.070 175.048 174.900 0.362 0.000 1.002 306 G CA 0.145 45.437 45.100 0.320 0.000 0.697 306 G HN 0.754 nan 8.290 nan 0.000 0.483 307 S N -0.674 115.273 115.700 0.412 0.000 2.727 307 S HA 0.512 4.956 4.470 -0.043 0.000 0.278 307 S C -0.240 174.520 174.600 0.267 0.000 1.186 307 S CA 0.787 59.190 58.200 0.339 0.000 0.836 307 S CB 1.128 64.427 63.200 0.164 0.000 1.186 307 S HN 0.381 nan 8.310 nan 0.000 0.499 308 D N -0.127 120.281 120.400 0.015 0.000 2.339 308 D HA 0.172 4.786 4.640 -0.043 0.000 0.217 308 D C 0.258 176.671 176.300 0.188 0.000 1.050 308 D CA 0.411 54.244 54.000 -0.278 0.000 0.856 308 D CB -0.328 39.995 40.800 -0.795 0.000 0.922 308 D HN 0.501 nan 8.370 nan 0.000 0.518 309 H N -0.404 118.837 119.070 0.284 0.000 2.621 309 H HA 0.451 4.981 4.556 -0.043 0.000 0.360 309 H C -0.009 175.597 175.328 0.463 0.000 1.163 309 H CA -1.029 55.218 56.048 0.333 0.000 1.194 309 H CB 2.286 32.203 29.762 0.257 0.000 1.649 309 H HN 0.189 nan 8.280 nan 0.000 0.532 310 C N 1.795 121.322 119.300 0.378 0.000 2.401 310 C HA 0.624 5.058 4.460 -0.043 0.000 0.356 310 C C -2.407 172.298 174.990 -0.475 0.000 1.192 310 C CA -2.229 56.808 59.018 0.032 0.000 2.028 310 C CB 2.020 29.860 27.740 0.166 0.000 2.344 310 C HN 0.531 nan 8.230 nan 0.000 0.525 311 P HA 0.501 nan 4.420 nan 0.000 0.276 311 P C -0.846 176.241 177.300 -0.354 0.000 1.252 311 P CA -0.091 62.391 63.100 -1.031 0.000 0.802 311 P CB 0.928 31.594 31.700 -1.723 0.000 1.035 312 I N -2.934 117.586 120.570 -0.083 0.000 2.689 312 I HA 0.667 4.811 4.170 -0.043 0.000 0.299 312 I C -0.864 175.518 176.117 0.442 0.000 1.059 312 I CA -0.708 60.687 61.300 0.159 0.000 1.055 312 I CB 2.443 40.505 38.000 0.103 0.000 1.243 312 I HN 0.060 nan 8.210 nan 0.000 0.425 313 T N 5.642 120.470 114.554 0.456 0.000 2.881 313 T HA 0.589 4.913 4.350 -0.043 0.000 0.290 313 T C -0.963 173.704 174.700 -0.056 0.000 1.000 313 T CA -0.396 61.851 62.100 0.245 0.000 0.978 313 T CB 1.910 70.843 68.868 0.109 0.000 0.997 313 T HN 0.536 nan 8.240 nan 0.000 0.443 314 L N 3.375 124.256 121.223 -0.571 0.000 2.329 314 L HA 0.657 4.971 4.340 -0.043 0.000 0.279 314 L C -1.773 174.822 176.870 -0.458 0.000 1.014 314 L CA -0.627 53.798 54.840 -0.692 0.000 0.814 314 L CB 0.960 42.170 42.059 -1.415 0.000 1.257 314 L HN 0.655 nan 8.230 nan 0.000 0.424 315 Y N 5.510 125.703 120.300 -0.178 0.000 2.328 315 Y HA 0.618 5.142 4.550 -0.044 0.000 0.333 315 Y C -0.577 175.241 175.900 -0.137 0.000 0.958 315 Y CA -0.482 57.546 58.100 -0.120 0.000 1.167 315 Y CB 1.465 39.893 38.460 -0.053 0.000 1.151 315 Y HN 0.396 nan 8.280 nan 0.000 0.470 316 L N 2.852 124.059 121.223 -0.025 0.000 2.354 316 L HA 0.804 5.118 4.340 -0.043 0.000 0.269 316 L C -0.322 176.508 176.870 -0.066 0.000 1.005 316 L CA -1.301 53.485 54.840 -0.090 0.000 0.819 316 L CB 2.125 44.051 42.059 -0.221 0.000 1.311 316 L HN 0.636 nan 8.230 nan 0.000 0.423 317 A N 4.204 126.985 122.820 -0.064 0.000 2.690 317 A HA 0.668 4.962 4.320 -0.043 0.000 0.342 317 A C -0.433 177.112 177.584 -0.065 0.000 1.410 317 A CA -0.301 51.706 52.037 -0.049 0.000 0.958 317 A CB -0.103 18.877 19.000 -0.034 0.000 1.153 317 A HN 0.594 nan 8.150 nan 0.000 0.497 318 L N 0.000 121.175 121.223 -0.080 0.000 2.949 318 L HA 0.000 4.314 4.340 -0.043 0.000 0.249 318 L CA 0.000 54.797 54.840 -0.071 0.000 0.813 318 L CB 0.000 41.984 42.059 -0.125 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502