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 2xso_1_N DATA FIRST_RESID 8 DATA SEQUENCE FFKTFEWPSK AAGLELQNEI EQFYYREAQL LDHRAYEAWF ALLDKDIHYF DATA SEQUENCE MPLRTNRMIR EGELEYSGDQ DLAHFDETHE TMYGRIRKVT SDVGWAENPP DATA SEQUENCE SRTRHLVSNV IVKETATPDT FEVNSAFILY RNRLERQVDI FAGERRDVLR DATA SEQUENCE RADNNLGFSI AKRTILLDAS TLLSNNLSMF F 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 8 F HA 0.000 nan 4.527 nan 0.000 0.279 8 F C 0.000 175.644 175.800 -0.261 0.000 0.967 8 F CA 0.000 57.932 58.000 -0.114 0.000 1.383 8 F CB 0.000 38.973 39.000 -0.046 0.000 1.145 9 F N 3.558 123.574 119.950 0.110 0.000 2.334 9 F HA 0.521 5.048 4.527 0.000 0.000 0.365 9 F C 0.495 176.370 175.800 0.126 0.000 1.124 9 F CA -0.627 57.377 58.000 0.006 0.000 1.166 9 F CB 0.676 39.474 39.000 -0.337 0.000 1.355 9 F HN 0.232 nan 8.300 nan 0.000 0.532 10 K N 0.239 120.784 120.400 0.242 0.000 2.419 10 K HA 0.452 4.773 4.320 0.000 0.000 0.246 10 K C 0.067 176.786 176.600 0.198 0.000 1.037 10 K CA -0.937 55.464 56.287 0.190 0.000 0.982 10 K CB 0.169 32.729 32.500 0.100 0.000 1.283 10 K HN 0.212 nan 8.250 nan 0.000 0.500 11 T N 1.783 116.430 114.554 0.154 0.000 2.831 11 T HA -0.034 4.316 4.350 0.000 0.000 0.291 11 T C -0.251 174.548 174.700 0.165 0.000 0.981 11 T CA 0.103 62.312 62.100 0.183 0.000 1.174 11 T CB -0.374 68.575 68.868 0.135 0.000 0.929 11 T HN 0.293 nan 8.240 nan 0.000 0.532 12 F N 3.459 123.493 119.950 0.140 0.000 2.612 12 F HA 0.002 4.530 4.527 0.000 0.000 0.389 12 F C 0.960 176.773 175.800 0.021 0.000 1.055 12 F CA -0.409 57.671 58.000 0.134 0.000 1.232 12 F CB 0.184 39.315 39.000 0.219 0.000 1.044 12 F HN 0.573 nan 8.300 nan 0.000 0.560 13 E N 7.743 127.543 120.200 -0.667 0.000 1.852 13 E HA 0.012 4.362 4.350 0.000 0.000 0.276 13 E C -0.839 175.332 176.600 -0.714 0.000 1.163 13 E CA -0.414 55.575 56.400 -0.685 0.000 1.117 13 E CB -0.214 29.195 29.700 -0.486 0.000 1.124 13 E HN 0.559 nan 8.360 nan 0.000 0.458 14 W N 3.040 124.166 121.300 -0.290 0.000 2.274 14 W HA 0.142 4.802 4.660 0.000 0.000 0.345 14 W C -2.175 174.311 176.519 -0.055 0.000 1.265 14 W CA -2.148 55.165 57.345 -0.055 0.000 1.293 14 W CB -0.485 29.070 29.460 0.158 0.000 1.175 14 W HN 0.154 nan 8.180 nan 0.000 0.577 15 P HA 0.062 nan 4.420 nan 0.000 0.271 15 P C 0.315 177.787 177.300 0.286 0.000 1.218 15 P CA -0.140 63.059 63.100 0.165 0.000 0.780 15 P CB 1.546 33.337 31.700 0.152 0.000 0.901 16 S N 0.689 116.496 115.700 0.178 0.000 2.383 16 S HA -0.092 4.378 4.470 0.000 0.000 0.227 16 S C 1.004 175.700 174.600 0.160 0.000 1.026 16 S CA 1.025 59.345 58.200 0.200 0.000 0.981 16 S CB -0.226 63.041 63.200 0.112 0.000 0.818 16 S HN 0.493 nan 8.310 nan 0.000 0.472 17 K N 2.108 122.580 120.400 0.120 0.000 2.285 17 K HA 0.463 4.783 4.320 0.000 0.000 0.286 17 K C -0.258 176.407 176.600 0.107 0.000 1.072 17 K CA -0.392 55.952 56.287 0.095 0.000 0.913 17 K CB 0.628 33.171 32.500 0.073 0.000 1.067 17 K HN 0.201 nan 8.250 nan 0.000 0.479 18 A N 3.310 126.184 122.820 0.090 0.000 2.425 18 A HA 0.358 4.679 4.320 0.000 0.000 0.242 18 A C 0.056 177.684 177.584 0.073 0.000 1.077 18 A CA -0.041 52.045 52.037 0.082 0.000 0.781 18 A CB 0.277 19.303 19.000 0.044 0.000 1.020 18 A HN 0.900 nan 8.150 nan 0.000 0.494 19 A N 1.440 124.304 122.820 0.074 0.000 2.531 19 A HA 0.471 4.791 4.320 0.000 0.000 0.236 19 A C 1.094 178.695 177.584 0.028 0.000 1.062 19 A CA 0.315 52.383 52.037 0.052 0.000 0.760 19 A CB -0.551 18.462 19.000 0.022 0.000 0.995 19 A HN 1.972 nan 8.150 nan 0.000 0.501 20 G N 0.546 109.362 108.800 0.027 0.000 2.474 20 G HA2 0.279 4.239 3.960 0.000 0.000 0.233 20 G HA3 0.279 4.239 3.960 0.000 0.000 0.233 20 G C 0.903 175.804 174.900 0.001 0.000 1.278 20 G CA -0.249 44.861 45.100 0.018 0.000 0.861 20 G HN 0.781 nan 8.290 nan 0.000 0.567 21 L N 0.959 122.185 121.223 0.004 0.000 2.129 21 L HA -0.157 4.183 4.340 0.000 0.000 0.212 21 L C 2.755 179.621 176.870 -0.006 0.000 1.087 21 L CA 1.487 56.327 54.840 0.000 0.000 0.757 21 L CB -0.329 41.734 42.059 0.007 0.000 0.896 21 L HN 0.542 nan 8.230 nan 0.000 0.434 22 E N 0.061 120.259 120.200 -0.003 0.000 2.047 22 E HA -0.205 4.145 4.350 0.000 0.000 0.191 22 E C 1.948 178.535 176.600 -0.021 0.000 0.987 22 E CA 0.861 57.259 56.400 -0.004 0.000 0.799 22 E CB -0.369 29.335 29.700 0.006 0.000 0.752 22 E HN 0.209 nan 8.360 nan 0.000 0.449 23 L N 0.911 122.109 121.223 -0.041 0.000 2.046 23 L HA -0.198 4.142 4.340 0.000 0.000 0.208 23 L C 2.278 179.053 176.870 -0.158 0.000 1.077 23 L CA 1.823 56.596 54.840 -0.112 0.000 0.747 23 L CB -0.622 41.347 42.059 -0.150 0.000 0.896 23 L HN 0.068 nan 8.230 nan 0.000 0.432 24 Q N 0.006 119.743 119.800 -0.106 0.000 2.061 24 Q HA -0.267 4.073 4.340 0.000 0.000 0.204 24 Q C 2.217 178.157 176.000 -0.100 0.000 0.984 24 Q CA 2.384 58.128 55.803 -0.099 0.000 0.846 24 Q CB -0.623 28.088 28.738 -0.046 0.000 0.902 24 Q HN 0.679 nan 8.270 nan 0.000 0.421 25 N N -0.451 118.214 118.700 -0.059 0.000 2.084 25 N HA -0.203 4.537 4.740 0.000 0.000 0.190 25 N C 1.534 177.008 175.510 -0.061 0.000 1.030 25 N CA 1.514 54.539 53.050 -0.043 0.000 0.849 25 N CB -0.020 38.466 38.487 -0.002 0.000 1.012 25 N HN 0.412 nan 8.380 nan 0.000 0.423 26 E N 0.503 120.683 120.200 -0.034 0.000 2.049 26 E HA -0.192 4.158 4.350 0.000 0.000 0.198 26 E C 2.169 178.761 176.600 -0.013 0.000 1.007 26 E CA 1.273 57.706 56.400 0.054 0.000 0.809 26 E CB -0.075 29.707 29.700 0.136 0.000 0.749 26 E HN 0.466 nan 8.360 nan 0.000 0.450 27 I N 0.887 121.282 120.570 -0.292 0.000 2.286 27 I HA -0.217 3.953 4.170 0.000 0.000 0.245 27 I C 2.344 178.207 176.117 -0.424 0.000 1.104 27 I CA 0.949 61.906 61.300 -0.573 0.000 1.397 27 I CB -0.301 37.271 38.000 -0.713 0.000 1.072 27 I HN 0.112 nan 8.210 nan 0.000 0.417 28 E N 0.586 120.595 120.200 -0.319 0.000 2.070 28 E HA -0.280 4.070 4.350 0.000 0.000 0.197 28 E C 2.248 178.352 176.600 -0.827 0.000 1.004 28 E CA 1.312 57.433 56.400 -0.465 0.000 0.805 28 E CB -0.067 29.428 29.700 -0.341 0.000 0.744 28 E HN 0.466 nan 8.360 nan 0.000 0.451 29 Q N -0.194 119.344 119.800 -0.437 0.000 2.119 29 Q HA -0.154 4.186 4.340 0.000 0.000 0.201 29 Q C 2.052 178.022 176.000 -0.050 0.000 0.972 29 Q CA 0.825 56.508 55.803 -0.200 0.000 0.847 29 Q CB -0.443 28.302 28.738 0.011 0.000 0.903 29 Q HN 0.308 nan 8.270 nan 0.000 0.433 30 F N 0.795 120.650 119.950 -0.159 0.000 2.091 30 F HA -0.304 4.223 4.527 0.000 0.000 0.299 30 F C 1.803 177.574 175.800 -0.048 0.000 1.103 30 F CA 1.478 59.419 58.000 -0.100 0.000 1.228 30 F CB -0.367 38.506 39.000 -0.211 0.000 0.984 30 F HN 0.010 nan 8.300 nan 0.000 0.477 31 Y N -1.038 119.140 120.300 -0.203 0.000 2.314 31 Y HA -0.160 4.390 4.550 0.000 0.000 0.293 31 Y C 2.300 178.177 175.900 -0.039 0.000 1.129 31 Y CA 0.874 58.852 58.100 -0.203 0.000 1.201 31 Y CB -1.318 37.108 38.460 -0.056 0.000 0.999 31 Y HN 0.123 nan 8.280 nan 0.000 0.541 32 Y N -0.210 120.143 120.300 0.088 0.000 2.242 32 Y HA -0.135 4.415 4.550 0.000 0.000 0.291 32 Y C 2.388 178.282 175.900 -0.010 0.000 1.137 32 Y CA 0.587 58.715 58.100 0.045 0.000 1.181 32 Y CB -0.949 37.543 38.460 0.052 0.000 0.989 32 Y HN 0.042 nan 8.280 nan 0.000 0.527 33 R N 0.048 120.607 120.500 0.099 0.000 2.075 33 R HA -0.151 4.189 4.340 0.000 0.000 0.232 33 R C 2.246 178.508 176.300 -0.063 0.000 1.126 33 R CA 1.402 57.505 56.100 0.006 0.000 0.963 33 R CB -0.324 29.966 30.300 -0.017 0.000 0.858 33 R HN 0.378 nan 8.270 nan 0.000 0.435 34 E N 0.829 120.918 120.200 -0.186 0.000 2.077 34 E HA -0.181 4.170 4.350 0.000 0.000 0.193 34 E C 1.940 178.472 176.600 -0.114 0.000 0.989 34 E CA 1.152 57.460 56.400 -0.152 0.000 0.800 34 E CB -0.023 29.520 29.700 -0.262 0.000 0.746 34 E HN 0.340 nan 8.360 nan 0.000 0.452 35 A N 1.072 123.833 122.820 -0.099 0.000 1.986 35 A HA -0.222 4.098 4.320 0.000 0.000 0.220 35 A C 2.113 179.655 177.584 -0.070 0.000 1.171 35 A CA 1.389 53.343 52.037 -0.139 0.000 0.640 35 A CB -0.400 18.621 19.000 0.035 0.000 0.811 35 A HN 0.263 nan 8.150 nan 0.000 0.451 36 Q N -0.532 119.271 119.800 0.004 0.000 2.123 36 Q HA -0.004 4.336 4.340 0.000 0.000 0.199 36 Q C 2.190 178.221 176.000 0.051 0.000 0.966 36 Q CA 0.942 56.789 55.803 0.074 0.000 0.845 36 Q CB -0.331 28.439 28.738 0.054 0.000 0.907 36 Q HN 0.750 nan 8.270 nan 0.000 0.439 37 L N 0.156 121.367 121.223 -0.020 0.000 1.994 37 L HA -0.214 4.126 4.340 0.000 0.000 0.208 37 L C 2.461 179.229 176.870 -0.170 0.000 1.071 37 L CA 1.071 55.886 54.840 -0.041 0.000 0.745 37 L CB -0.646 41.438 42.059 0.042 0.000 0.892 37 L HN 0.184 nan 8.230 nan 0.000 0.431 38 L N -0.456 120.598 121.223 -0.281 0.000 2.017 38 L HA -0.240 4.100 4.340 0.000 0.000 0.208 38 L C 2.161 178.874 176.870 -0.263 0.000 1.073 38 L CA 1.216 55.802 54.840 -0.423 0.000 0.745 38 L CB -0.632 41.019 42.059 -0.681 0.000 0.894 38 L HN 0.306 nan 8.230 nan 0.000 0.432 39 D N -1.521 118.794 120.400 -0.142 0.000 2.312 39 D HA -0.109 4.531 4.640 0.000 0.000 0.211 39 D C 1.630 177.717 176.300 -0.355 0.000 0.964 39 D CA 1.042 54.956 54.000 -0.144 0.000 0.877 39 D CB -0.008 40.746 40.800 -0.076 0.000 0.924 39 D HN 0.442 nan 8.370 nan 0.000 0.515 40 H N -0.070 118.917 119.070 -0.140 0.000 2.542 40 H HA 0.285 4.841 4.556 0.000 0.000 0.283 40 H C 0.258 175.455 175.328 -0.218 0.000 1.059 40 H CA -0.057 55.911 56.048 -0.133 0.000 1.162 40 H CB 0.697 30.403 29.762 -0.092 0.000 1.539 40 H HN 0.032 nan 8.280 nan 0.000 0.543 41 R N -0.162 120.132 120.500 -0.344 0.000 3.770 41 R HA -0.148 4.192 4.340 0.000 0.000 0.305 41 R C 0.304 176.211 176.300 -0.655 0.000 1.184 41 R CA 0.510 56.155 56.100 -0.757 0.000 0.823 41 R CB -1.888 28.180 30.300 -0.386 0.000 1.285 41 R HN 0.251 nan 8.270 nan 0.000 0.499 42 A N 0.486 123.087 122.820 -0.365 0.000 3.048 42 A HA 0.222 4.542 4.320 0.000 0.000 0.264 42 A C 0.830 178.358 177.584 -0.094 0.000 1.796 42 A CA -0.211 51.733 52.037 -0.154 0.000 1.445 42 A CB -0.560 18.410 19.000 -0.050 0.000 1.074 42 A HN 0.433 nan 8.150 nan 0.000 0.621 43 Y N -0.208 120.123 120.300 0.051 0.000 2.274 43 Y HA -0.202 4.348 4.550 0.000 0.000 0.290 43 Y C 2.397 178.382 175.900 0.142 0.000 1.145 43 Y CA 1.559 59.702 58.100 0.072 0.000 1.203 43 Y CB 0.031 38.498 38.460 0.012 0.000 0.984 43 Y HN 0.597 nan 8.280 nan 0.000 0.533 44 E N 0.492 120.828 120.200 0.226 0.000 2.047 44 E HA -0.146 4.204 4.350 0.000 0.000 0.191 44 E C 2.313 179.028 176.600 0.191 0.000 0.987 44 E CA 1.217 57.727 56.400 0.183 0.000 0.799 44 E CB -0.396 29.371 29.700 0.111 0.000 0.752 44 E HN 0.324 nan 8.360 nan 0.000 0.449 45 A N -0.118 122.788 122.820 0.142 0.000 1.883 45 A HA -0.188 4.132 4.320 0.000 0.000 0.217 45 A C 2.153 179.812 177.584 0.125 0.000 1.186 45 A CA 1.627 53.728 52.037 0.108 0.000 0.624 45 A CB -1.314 17.731 19.000 0.075 0.000 0.822 45 A HN 0.591 nan 8.150 nan 0.000 0.444 46 W N -0.258 121.033 121.300 -0.015 0.000 2.355 46 W HA -0.217 4.443 4.660 0.000 0.000 0.309 46 W C 1.841 178.344 176.519 -0.027 0.000 1.206 46 W CA 1.982 59.298 57.345 -0.048 0.000 1.284 46 W CB -0.628 28.767 29.460 -0.107 0.000 1.145 46 W HN 0.365 nan 8.180 nan 0.000 0.502 47 F N 1.627 121.518 119.950 -0.097 0.000 2.154 47 F HA -0.229 4.298 4.527 0.000 0.000 0.301 47 F C 2.206 177.831 175.800 -0.293 0.000 1.087 47 F CA 2.521 60.321 58.000 -0.333 0.000 1.274 47 F CB -1.027 37.889 39.000 -0.142 0.000 1.009 47 F HN -0.067 nan 8.300 nan 0.000 0.485 48 A N 0.112 122.801 122.820 -0.219 0.000 2.186 48 A HA -0.101 4.219 4.320 0.000 0.000 0.219 48 A C 2.105 179.542 177.584 -0.245 0.000 1.159 48 A CA 1.563 53.476 52.037 -0.206 0.000 0.680 48 A CB -1.131 17.851 19.000 -0.030 0.000 0.787 48 A HN 0.542 nan 8.150 nan 0.000 0.467 49 L N -0.856 120.171 121.223 -0.326 0.000 2.446 49 L HA 0.145 4.485 4.340 0.000 0.000 0.219 49 L C 0.170 176.882 176.870 -0.263 0.000 1.116 49 L CA -0.152 54.556 54.840 -0.219 0.000 0.844 49 L CB -0.346 41.618 42.059 -0.160 0.000 0.970 49 L HN 0.235 nan 8.230 nan 0.000 0.457 50 L N 1.027 121.973 121.223 -0.462 0.000 2.361 50 L HA 0.140 4.480 4.340 0.000 0.000 0.278 50 L C -0.041 176.721 176.870 -0.179 0.000 1.113 50 L CA -0.347 54.282 54.840 -0.352 0.000 0.849 50 L CB 0.139 41.878 42.059 -0.533 0.000 1.155 50 L HN 0.035 nan 8.230 nan 0.000 0.452 51 D N 2.909 123.264 120.400 -0.076 0.000 2.371 51 D HA 0.040 4.681 4.640 0.000 0.000 0.242 51 D C 1.019 177.301 176.300 -0.029 0.000 1.218 51 D CA -0.328 53.638 54.000 -0.057 0.000 0.945 51 D CB 0.993 41.771 40.800 -0.036 0.000 1.137 51 D HN 0.344 nan 8.370 nan 0.000 0.464 52 K N 0.631 120.947 120.400 -0.140 0.000 2.097 52 K HA -0.119 4.201 4.320 0.000 0.000 0.206 52 K C 0.835 177.399 176.600 -0.060 0.000 1.049 52 K CA 1.026 57.166 56.287 -0.244 0.000 0.933 52 K CB -0.206 32.149 32.500 -0.242 0.000 0.717 52 K HN 0.501 nan 8.250 nan 0.000 0.442 53 D N 0.555 120.948 120.400 -0.012 0.000 2.460 53 D HA -0.001 4.639 4.640 0.000 0.000 0.229 53 D C 0.407 176.761 176.300 0.089 0.000 1.170 53 D CA -0.532 53.487 54.000 0.032 0.000 0.827 53 D CB -0.829 39.977 40.800 0.010 0.000 0.973 53 D HN -0.007 nan 8.370 nan 0.000 0.496 54 I N 1.364 122.008 120.570 0.124 0.000 2.683 54 I HA 0.021 4.191 4.170 0.000 0.000 0.286 54 I C -0.324 175.954 176.117 0.268 0.000 1.175 54 I CA 0.192 61.597 61.300 0.175 0.000 1.429 54 I CB 0.282 38.372 38.000 0.149 0.000 1.371 54 I HN 0.131 nan 8.210 nan 0.000 0.569 55 H N 7.437 126.604 119.070 0.162 0.000 2.587 55 H HA 0.241 4.797 4.556 0.000 0.000 0.325 55 H C -1.882 173.620 175.328 0.290 0.000 1.012 55 H CA -0.889 55.274 56.048 0.192 0.000 1.213 55 H CB 0.850 30.680 29.762 0.114 0.000 1.431 55 H HN 0.706 nan 8.280 nan 0.000 0.492 56 Y N 6.822 127.140 120.300 0.030 0.000 2.334 56 Y HA 0.309 4.859 4.550 0.000 0.000 0.336 56 Y C -1.916 174.025 175.900 0.068 0.000 0.960 56 Y CA -0.926 57.206 58.100 0.054 0.000 1.164 56 Y CB 0.609 39.151 38.460 0.138 0.000 1.155 56 Y HN 0.534 nan 8.280 nan 0.000 0.478 57 F N 8.264 127.994 119.950 -0.368 0.000 2.579 57 F HA 0.499 5.026 4.527 0.000 0.000 0.325 57 F C -1.527 174.189 175.800 -0.140 0.000 1.162 57 F CA -1.418 56.443 58.000 -0.232 0.000 0.946 57 F CB 1.586 40.353 39.000 -0.387 0.000 1.211 57 F HN 0.524 nan 8.300 nan 0.000 0.447 58 M N 10.021 129.401 119.600 -0.366 0.000 1.987 58 M HA 0.395 4.875 4.480 0.000 0.000 0.298 58 M C -2.738 173.247 176.300 -0.525 0.000 0.892 58 M CA -1.975 53.085 55.300 -0.400 0.000 0.885 58 M CB 1.142 33.719 32.600 -0.039 0.000 1.469 58 M HN 0.239 nan 8.290 nan 0.000 0.389 59 P HA 0.103 nan 4.420 nan 0.000 0.272 59 P C -0.744 176.449 177.300 -0.178 0.000 1.230 59 P CA -0.129 62.655 63.100 -0.528 0.000 0.788 59 P CB 0.689 32.185 31.700 -0.340 0.000 0.949 60 L N 1.399 122.506 121.223 -0.193 0.000 2.452 60 L HA 0.311 4.651 4.340 0.000 0.000 0.267 60 L C 1.287 178.128 176.870 -0.047 0.000 1.188 60 L CA 0.074 54.806 54.840 -0.180 0.000 0.821 60 L CB -0.098 41.826 42.059 -0.224 0.000 1.102 60 L HN 0.413 nan 8.230 nan 0.000 0.470 61 R N 0.665 121.133 120.500 -0.054 0.000 2.575 61 R HA 0.499 4.839 4.340 0.000 0.000 0.293 61 R C -0.970 175.248 176.300 -0.136 0.000 0.983 61 R CA -0.400 55.586 56.100 -0.190 0.000 0.887 61 R CB 1.935 32.091 30.300 -0.239 0.000 1.184 61 R HN 0.831 nan 8.270 nan 0.000 0.445 62 T N 0.054 114.510 114.554 -0.163 0.000 2.924 62 T HA 0.416 4.766 4.350 0.000 0.000 0.291 62 T C -0.387 174.258 174.700 -0.092 0.000 1.045 62 T CA -1.091 60.952 62.100 -0.096 0.000 1.015 62 T CB 1.412 70.239 68.868 -0.068 0.000 1.103 62 T HN 0.440 nan 8.240 nan 0.000 0.496 63 N N 2.796 121.461 118.700 -0.058 0.000 2.411 63 N HA 0.262 5.002 4.740 0.000 0.000 0.259 63 N C -0.373 175.118 175.510 -0.032 0.000 1.103 63 N CA -0.402 52.622 53.050 -0.044 0.000 0.954 63 N CB 0.572 39.040 38.487 -0.030 0.000 1.085 63 N HN 0.403 nan 8.380 nan 0.000 0.485 64 R N 1.539 122.023 120.500 -0.028 0.000 2.750 64 R HA 0.439 4.779 4.340 0.000 0.000 0.281 64 R C 0.371 176.671 176.300 -0.001 0.000 0.972 64 R CA -0.899 55.195 56.100 -0.011 0.000 0.912 64 R CB 1.144 31.441 30.300 -0.006 0.000 1.187 64 R HN 0.373 nan 8.270 nan 0.000 0.464 65 M N 2.252 121.856 119.600 0.006 0.000 2.252 65 M HA 0.047 4.527 4.480 0.000 0.000 0.333 65 M C 1.902 178.215 176.300 0.021 0.000 1.111 65 M CA 0.220 55.527 55.300 0.012 0.000 1.140 65 M CB -0.195 32.413 32.600 0.013 0.000 1.538 65 M HN 0.585 nan 8.290 nan 0.000 0.448 66 I N 1.597 122.181 120.570 0.022 0.000 2.185 66 I HA -0.356 3.814 4.170 0.000 0.000 0.246 66 I C 2.207 178.347 176.117 0.038 0.000 1.088 66 I CA 1.271 62.590 61.300 0.032 0.000 1.347 66 I CB -0.393 37.624 38.000 0.029 0.000 1.041 66 I HN 0.624 nan 8.210 nan 0.000 0.415 67 R N 0.951 121.470 120.500 0.031 0.000 2.170 67 R HA -0.162 4.178 4.340 0.000 0.000 0.242 67 R C 0.953 177.280 176.300 0.044 0.000 1.145 67 R CA 1.250 57.370 56.100 0.034 0.000 0.984 67 R CB -0.669 29.646 30.300 0.026 0.000 0.869 67 R HN 0.538 nan 8.270 nan 0.000 0.455 68 E N -1.208 119.019 120.200 0.045 0.000 2.869 68 E HA 0.165 4.515 4.350 0.000 0.000 0.207 68 E C 1.100 177.738 176.600 0.065 0.000 0.986 68 E CA -0.096 56.336 56.400 0.053 0.000 1.131 68 E CB 0.826 30.548 29.700 0.036 0.000 1.098 68 E HN 0.277 nan 8.360 nan 0.000 0.459 69 G N 1.767 110.616 108.800 0.081 0.000 2.470 69 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 69 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 69 G C 1.436 176.427 174.900 0.152 0.000 1.121 69 G CA 0.587 45.746 45.100 0.098 0.000 0.766 69 G HN 0.324 nan 8.290 nan 0.000 0.553 70 E N 0.854 121.177 120.200 0.205 0.000 2.338 70 E HA -0.081 4.269 4.350 0.000 0.000 0.197 70 E C 1.828 178.453 176.600 0.041 0.000 1.007 70 E CA 0.540 57.122 56.400 0.304 0.000 0.849 70 E CB -0.402 29.634 29.700 0.559 0.000 0.774 70 E HN 0.509 nan 8.360 nan 0.000 0.506 71 L N 0.721 121.970 121.223 0.043 0.000 2.667 71 L HA 0.222 4.562 4.340 0.000 0.000 0.232 71 L C 2.269 179.130 176.870 -0.014 0.000 1.138 71 L CA -0.071 54.767 54.840 -0.003 0.000 0.921 71 L CB -0.118 41.947 42.059 0.010 0.000 1.180 71 L HN 0.034 nan 8.230 nan 0.000 0.487 72 E N 1.145 121.337 120.200 -0.014 0.000 2.035 72 E HA -0.209 4.141 4.350 0.000 0.000 0.204 72 E C -0.086 176.381 176.600 -0.223 0.000 1.025 72 E CA 1.553 57.870 56.400 -0.138 0.000 0.835 72 E CB 0.007 29.599 29.700 -0.181 0.000 0.764 72 E HN 0.363 nan 8.360 nan 0.000 0.457 73 Y N 0.853 121.178 120.300 0.042 0.000 2.299 73 Y HA 0.151 4.701 4.550 0.000 0.000 0.326 73 Y C 0.589 176.510 175.900 0.036 0.000 1.164 73 Y CA -0.593 57.546 58.100 0.065 0.000 1.234 73 Y CB 1.392 39.987 38.460 0.225 0.000 1.219 73 Y HN 0.031 nan 8.280 nan 0.000 0.497 74 S N 0.915 116.727 115.700 0.187 0.000 2.593 74 S HA 0.576 5.046 4.470 0.000 0.000 0.269 74 S C 0.446 175.181 174.600 0.226 0.000 1.334 74 S CA -0.428 57.854 58.200 0.136 0.000 1.015 74 S CB 1.005 64.250 63.200 0.075 0.000 0.912 74 S HN 0.895 nan 8.310 nan 0.000 0.541 75 G N 0.379 109.279 108.800 0.166 0.000 2.568 75 G HA2 0.391 4.351 3.960 0.000 0.000 0.293 75 G HA3 0.391 4.351 3.960 0.000 0.000 0.293 75 G C -0.285 174.726 174.900 0.186 0.000 1.347 75 G CA -0.693 44.500 45.100 0.155 0.000 1.039 75 G HN 0.686 nan 8.290 nan 0.000 0.523 76 D N -0.535 119.911 120.400 0.076 0.000 2.219 76 D HA -0.043 4.597 4.640 0.000 0.000 0.205 76 D C 2.001 178.313 176.300 0.021 0.000 0.970 76 D CA 0.934 54.931 54.000 -0.005 0.000 0.851 76 D CB 0.306 41.075 40.800 -0.051 0.000 0.943 76 D HN 0.228 nan 8.370 nan 0.000 0.488 77 Q N 0.344 120.167 119.800 0.039 0.000 2.247 77 Q HA 0.121 4.461 4.340 0.000 0.000 0.204 77 Q C -0.397 175.634 176.000 0.051 0.000 0.872 77 Q CA 0.321 56.144 55.803 0.034 0.000 0.951 77 Q CB 0.801 29.552 28.738 0.022 0.000 1.099 77 Q HN 0.352 nan 8.270 nan 0.000 0.501 78 D N 0.282 120.729 120.400 0.079 0.000 2.326 78 D HA 0.337 4.977 4.640 0.000 0.000 0.248 78 D C 0.326 176.681 176.300 0.090 0.000 1.001 78 D CA -0.657 53.388 54.000 0.075 0.000 0.961 78 D CB 1.569 42.415 40.800 0.077 0.000 1.183 78 D HN -0.051 nan 8.370 nan 0.000 0.502 79 L N 0.584 121.836 121.223 0.048 0.000 2.483 79 L HA 0.343 4.683 4.340 0.000 0.000 0.275 79 L C 0.571 177.451 176.870 0.016 0.000 1.220 79 L CA 0.254 55.112 54.840 0.029 0.000 0.833 79 L CB 0.407 42.456 42.059 -0.017 0.000 1.102 79 L HN 0.444 nan 8.230 nan 0.000 0.490 80 A N 0.696 123.521 122.820 0.009 0.000 2.483 80 A HA 0.460 4.780 4.320 0.000 0.000 0.286 80 A C 0.378 177.825 177.584 -0.228 0.000 1.207 80 A CA -0.591 51.385 52.037 -0.101 0.000 0.764 80 A CB 0.814 19.889 19.000 0.124 0.000 1.341 80 A HN 0.800 nan 8.150 nan 0.000 0.428 81 H N -0.807 118.182 119.070 -0.136 0.000 2.372 81 H HA 0.166 4.722 4.556 0.000 0.000 0.301 81 H C -0.562 174.481 175.328 -0.475 0.000 1.065 81 H CA 1.404 57.263 56.048 -0.316 0.000 1.364 81 H CB 0.051 29.585 29.762 -0.379 0.000 1.406 81 H HN 0.468 nan 8.280 nan 0.000 0.521 82 F N 0.482 120.526 119.950 0.157 0.000 2.556 82 F HA 0.285 4.812 4.527 0.000 0.000 0.314 82 F C -0.477 175.512 175.800 0.316 0.000 1.106 82 F CA -0.961 57.182 58.000 0.239 0.000 0.911 82 F CB 2.532 41.727 39.000 0.325 0.000 1.190 82 F HN -0.176 nan 8.300 nan 0.000 0.448 83 D N 2.843 123.581 120.400 0.563 0.000 2.411 83 D HA 0.162 4.802 4.640 0.000 0.000 0.239 83 D C -1.116 175.456 176.300 0.453 0.000 1.307 83 D CA -0.206 54.127 54.000 0.556 0.000 0.930 83 D CB 0.676 41.782 40.800 0.510 0.000 1.395 83 D HN 0.364 nan 8.370 nan 0.000 0.536 84 E N 0.716 121.200 120.200 0.474 0.000 2.244 84 E HA 0.528 4.878 4.350 0.000 0.000 0.266 84 E C 0.340 177.166 176.600 0.377 0.000 0.914 84 E CA -0.638 56.000 56.400 0.397 0.000 0.794 84 E CB 1.775 31.701 29.700 0.376 0.000 1.210 84 E HN 0.432 nan 8.360 nan 0.000 0.414 85 T N -2.547 112.182 114.554 0.292 0.000 2.938 85 T HA 0.205 4.555 4.350 0.000 0.000 0.285 85 T C 1.141 176.000 174.700 0.265 0.000 1.028 85 T CA -0.594 61.664 62.100 0.264 0.000 1.005 85 T CB 1.281 70.272 68.868 0.205 0.000 1.157 85 T HN 0.510 nan 8.240 nan 0.000 0.550 86 H N 0.238 119.409 119.070 0.169 0.000 2.319 86 H HA -0.150 4.406 4.556 0.000 0.000 0.297 86 H C 1.905 177.405 175.328 0.287 0.000 1.097 86 H CA 2.596 58.767 56.048 0.205 0.000 1.285 86 H CB -0.043 29.784 29.762 0.108 0.000 1.368 86 H HN 0.914 nan 8.280 nan 0.000 0.495 87 E N -0.499 119.900 120.200 0.331 0.000 2.049 87 E HA -0.185 4.165 4.350 0.000 0.000 0.198 87 E C 2.192 178.917 176.600 0.209 0.000 1.007 87 E CA 2.494 59.031 56.400 0.228 0.000 0.809 87 E CB 0.020 29.811 29.700 0.151 0.000 0.749 87 E HN 0.671 nan 8.360 nan 0.000 0.450 88 T N -1.468 113.204 114.554 0.195 0.000 2.942 88 T HA -0.067 4.283 4.350 0.000 0.000 0.265 88 T C 1.925 176.724 174.700 0.164 0.000 1.062 88 T CA 0.718 62.923 62.100 0.176 0.000 1.139 88 T CB -0.043 68.936 68.868 0.185 0.000 0.883 88 T HN 0.007 nan 8.240 nan 0.000 0.468 89 M N 0.458 120.161 119.600 0.173 0.000 2.149 89 M HA 0.017 4.497 4.480 0.000 0.000 0.261 89 M C 2.123 178.405 176.300 -0.029 0.000 1.064 89 M CA 1.297 56.677 55.300 0.133 0.000 1.102 89 M CB -1.362 31.335 32.600 0.161 0.000 1.369 89 M HN 0.406 nan 8.290 nan 0.000 0.408 90 Y N 0.897 121.062 120.300 -0.226 0.000 2.165 90 Y HA -0.188 4.362 4.550 0.000 0.000 0.286 90 Y C 2.329 178.031 175.900 -0.330 0.000 1.155 90 Y CA 2.083 59.848 58.100 -0.558 0.000 1.164 90 Y CB -0.646 37.649 38.460 -0.275 0.000 0.978 90 Y HN 0.254 nan 8.280 nan 0.000 0.513 91 G N -0.502 108.284 108.800 -0.024 0.000 2.403 91 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 91 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 91 G C 1.693 176.536 174.900 -0.095 0.000 1.154 91 G CA 0.559 45.633 45.100 -0.044 0.000 0.784 91 G HN 0.342 nan 8.290 nan 0.000 0.538 92 R N -0.146 120.332 120.500 -0.036 0.000 2.081 92 R HA -0.000 4.340 4.340 0.000 0.000 0.235 92 R C 2.416 178.686 176.300 -0.049 0.000 1.131 92 R CA 0.951 57.059 56.100 0.013 0.000 0.960 92 R CB -0.307 30.091 30.300 0.164 0.000 0.856 92 R HN 0.258 nan 8.270 nan 0.000 0.436 93 I N 0.641 121.103 120.570 -0.180 0.000 2.226 93 I HA -0.230 3.940 4.170 0.000 0.000 0.245 93 I C 2.389 178.304 176.117 -0.336 0.000 1.100 93 I CA 1.387 62.503 61.300 -0.307 0.000 1.374 93 I CB -0.800 36.862 38.000 -0.564 0.000 1.057 93 I HN 0.143 nan 8.210 nan 0.000 0.413 94 R N 1.175 121.436 120.500 -0.398 0.000 2.075 94 R HA -0.202 4.138 4.340 0.000 0.000 0.232 94 R C 2.348 178.519 176.300 -0.215 0.000 1.126 94 R CA 1.637 57.547 56.100 -0.317 0.000 0.963 94 R CB -0.121 29.988 30.300 -0.319 0.000 0.858 94 R HN 0.281 nan 8.270 nan 0.000 0.435 95 K N -0.286 120.002 120.400 -0.186 0.000 2.057 95 K HA -0.102 4.218 4.320 0.000 0.000 0.207 95 K C 1.795 178.277 176.600 -0.198 0.000 1.049 95 K CA 1.524 57.709 56.287 -0.169 0.000 0.931 95 K CB -0.244 32.179 32.500 -0.128 0.000 0.714 95 K HN 0.112 nan 8.250 nan 0.000 0.440 96 V N 1.491 121.268 119.914 -0.228 0.000 2.667 96 V HA -0.133 3.987 4.120 0.000 0.000 0.252 96 V C 1.692 177.642 176.094 -0.239 0.000 1.065 96 V CA 2.198 64.317 62.300 -0.303 0.000 1.083 96 V CB -0.293 31.214 31.823 -0.527 0.000 0.692 96 V HN 0.766 nan 8.190 nan 0.000 0.468 97 T N -2.881 111.563 114.554 -0.182 0.000 3.107 97 T HA 0.145 4.495 4.350 0.000 0.000 0.249 97 T C 0.957 175.600 174.700 -0.095 0.000 1.096 97 T CA 0.620 62.673 62.100 -0.078 0.000 1.012 97 T CB 0.011 68.854 68.868 -0.042 0.000 0.977 97 T HN 0.344 nan 8.240 nan 0.000 0.527 98 S N 0.849 116.460 115.700 -0.148 0.000 2.565 98 S HA 0.189 4.659 4.470 0.000 0.000 0.274 98 S C 0.451 174.931 174.600 -0.201 0.000 1.309 98 S CA -0.528 57.569 58.200 -0.173 0.000 1.043 98 S CB 0.694 63.765 63.200 -0.215 0.000 0.939 98 S HN 0.268 nan 8.310 nan 0.000 0.504 99 D N 1.956 122.246 120.400 -0.183 0.000 2.312 99 D HA -0.056 4.584 4.640 0.000 0.000 0.211 99 D C 1.449 177.503 176.300 -0.411 0.000 0.964 99 D CA 1.044 54.931 54.000 -0.189 0.000 0.877 99 D CB 0.041 40.786 40.800 -0.092 0.000 0.924 99 D HN 0.440 nan 8.370 nan 0.000 0.515 100 V N -2.508 117.067 119.914 -0.565 0.000 3.596 100 V HA 0.385 4.505 4.120 0.000 0.000 0.289 100 V C 1.119 176.360 176.094 -1.423 0.000 1.336 100 V CA -0.074 61.549 62.300 -1.128 0.000 1.137 100 V CB -0.059 31.428 31.823 -0.561 0.000 0.966 100 V HN 0.018 nan 8.190 nan 0.000 0.428 101 G N 0.118 108.419 108.800 -0.833 0.000 2.770 101 G HA2 0.299 4.259 3.960 0.000 0.000 0.307 101 G HA3 0.299 4.259 3.960 0.000 0.000 0.307 101 G C 0.218 174.881 174.900 -0.395 0.000 0.863 101 G CA -0.484 44.282 45.100 -0.556 0.000 1.595 101 G HN 0.613 nan 8.290 nan 0.000 0.496 102 W N 2.263 123.549 121.300 -0.023 0.000 2.363 102 W HA -0.032 4.628 4.660 0.000 0.000 0.296 102 W C 2.511 179.016 176.519 -0.023 0.000 1.212 102 W CA 0.614 57.948 57.345 -0.019 0.000 1.260 102 W CB -0.056 29.395 29.460 -0.015 0.000 1.131 102 W HN 0.553 nan 8.180 nan 0.000 0.530 103 A N 0.667 123.572 122.820 0.141 0.000 1.903 103 A HA -0.229 4.091 4.320 0.000 0.000 0.219 103 A C 1.677 179.281 177.584 0.034 0.000 1.191 103 A CA 1.963 54.039 52.037 0.064 0.000 0.638 103 A CB -0.503 18.502 19.000 0.007 0.000 0.823 103 A HN 0.190 nan 8.150 nan 0.000 0.451 104 E N -0.698 119.500 120.200 -0.003 0.000 2.569 104 E HA 0.152 4.502 4.350 0.000 0.000 0.205 104 E C -0.858 175.750 176.600 0.014 0.000 1.006 104 E CA -0.115 56.281 56.400 -0.007 0.000 0.985 104 E CB -0.002 29.665 29.700 -0.056 0.000 1.060 104 E HN 0.468 nan 8.360 nan 0.000 0.460 105 N N 1.451 120.179 118.700 0.048 0.000 2.577 105 N HA 0.250 4.990 4.740 0.000 0.000 0.275 105 N C -2.906 172.701 175.510 0.161 0.000 1.091 105 N CA -1.789 51.309 53.050 0.079 0.000 0.843 105 N CB 1.436 39.938 38.487 0.024 0.000 1.295 105 N HN -0.234 nan 8.380 nan 0.000 0.530 106 P HA 0.231 nan 4.420 nan 0.000 0.268 106 P C -2.567 174.767 177.300 0.055 0.000 1.205 106 P CA -0.789 62.353 63.100 0.071 0.000 0.771 106 P CB 0.136 31.870 31.700 0.056 0.000 0.858 107 P HA 0.014 nan 4.420 nan 0.000 0.269 107 P C -0.344 176.977 177.300 0.035 0.000 1.209 107 P CA 0.186 63.317 63.100 0.051 0.000 0.776 107 P CB 0.517 32.257 31.700 0.068 0.000 0.876 108 S N 1.994 117.711 115.700 0.028 0.000 2.608 108 S HA 0.251 4.722 4.470 0.000 0.000 0.261 108 S C 0.503 175.105 174.600 0.004 0.000 1.314 108 S CA -0.497 57.709 58.200 0.010 0.000 0.992 108 S CB 0.225 63.423 63.200 -0.004 0.000 0.935 108 S HN 0.339 nan 8.310 nan 0.000 0.564 109 R N 1.131 121.630 120.500 -0.001 0.000 2.338 109 R HA 0.489 4.829 4.340 0.000 0.000 0.317 109 R C -0.297 176.008 176.300 0.007 0.000 0.968 109 R CA -0.426 55.671 56.100 -0.005 0.000 0.849 109 R CB 1.436 31.744 30.300 0.013 0.000 1.128 109 R HN 0.757 nan 8.270 nan 0.000 0.448 110 T N -0.286 114.258 114.554 -0.017 0.000 2.907 110 T HA 0.609 4.959 4.350 0.000 0.000 0.292 110 T C -0.579 174.119 174.700 -0.003 0.000 1.043 110 T CA -1.084 61.004 62.100 -0.020 0.000 1.003 110 T CB 2.145 70.954 68.868 -0.098 0.000 1.084 110 T HN 0.347 nan 8.240 nan 0.000 0.483 111 R N 0.685 121.193 120.500 0.014 0.000 2.534 111 R HA 0.508 4.848 4.340 0.000 0.000 0.301 111 R C -1.575 174.688 176.300 -0.061 0.000 0.961 111 R CA -0.662 55.447 56.100 0.015 0.000 0.871 111 R CB 0.553 30.861 30.300 0.014 0.000 1.170 111 R HN 0.870 nan 8.270 nan 0.000 0.446 112 H N 3.832 122.898 119.070 -0.008 0.000 2.724 112 H HA 0.306 4.862 4.556 0.000 0.000 0.278 112 H C -0.745 174.615 175.328 0.053 0.000 1.159 112 H CA -0.547 55.505 56.048 0.006 0.000 1.254 112 H CB 0.711 30.436 29.762 -0.062 0.000 1.412 112 H HN 0.234 nan 8.280 nan 0.000 0.488 113 L N 4.614 125.935 121.223 0.162 0.000 2.278 113 L HA 0.269 4.609 4.340 0.000 0.000 0.287 113 L C -0.751 176.231 176.870 0.186 0.000 1.072 113 L CA -0.237 54.681 54.840 0.130 0.000 0.819 113 L CB 0.428 42.535 42.059 0.080 0.000 1.176 113 L HN 0.347 nan 8.230 nan 0.000 0.435 114 V N 5.007 125.035 119.914 0.188 0.000 2.398 114 V HA 0.734 4.854 4.120 0.000 0.000 0.286 114 V C 0.103 176.337 176.094 0.233 0.000 1.026 114 V CA -0.183 62.255 62.300 0.231 0.000 0.868 114 V CB 1.263 33.261 31.823 0.292 0.000 0.982 114 V HN 0.897 nan 8.190 nan 0.000 0.443 115 S N 2.924 118.724 115.700 0.168 0.000 2.843 115 S HA 0.510 4.980 4.470 0.000 0.000 0.301 115 S C -0.301 174.355 174.600 0.092 0.000 1.206 115 S CA -0.433 57.853 58.200 0.143 0.000 0.875 115 S CB 1.168 64.424 63.200 0.094 0.000 1.248 115 S HN 0.881 nan 8.310 nan 0.000 0.555 116 N N -0.155 118.584 118.700 0.065 0.000 2.735 116 N HA -0.129 4.611 4.740 0.000 0.000 0.248 116 N C -0.685 174.841 175.510 0.027 0.000 1.083 116 N CA 0.877 53.944 53.050 0.030 0.000 0.703 116 N CB -1.719 36.775 38.487 0.011 0.000 1.005 116 N HN 0.332 nan 8.380 nan 0.000 0.550 117 V N 1.061 121.008 119.914 0.054 0.000 2.415 117 V HA 0.175 4.296 4.120 0.000 0.000 0.267 117 V C 0.979 177.092 176.094 0.031 0.000 1.042 117 V CA 0.120 62.458 62.300 0.062 0.000 1.000 117 V CB 0.267 32.152 31.823 0.103 0.000 1.015 117 V HN 0.175 nan 8.190 nan 0.000 0.478 118 I N 5.711 126.290 120.570 0.016 0.000 2.362 118 I HA 0.411 4.581 4.170 0.000 0.000 0.289 118 I C -0.333 175.851 176.117 0.111 0.000 0.994 118 I CA -0.562 60.782 61.300 0.073 0.000 1.158 118 I CB 1.926 40.015 38.000 0.148 0.000 1.315 118 I HN 0.277 nan 8.210 nan 0.000 0.451 119 V N 6.690 126.692 119.914 0.146 0.000 2.472 119 V HA 0.429 4.549 4.120 0.000 0.000 0.290 119 V C -0.071 176.189 176.094 0.276 0.000 1.037 119 V CA -0.663 61.722 62.300 0.143 0.000 0.908 119 V CB 1.758 33.573 31.823 -0.013 0.000 0.985 119 V HN 0.614 nan 8.190 nan 0.000 0.454 120 K N 3.205 123.814 120.400 0.347 0.000 2.471 120 K HA 0.473 4.793 4.320 0.000 0.000 0.252 120 K C -0.525 176.273 176.600 0.331 0.000 0.938 120 K CA -0.600 55.889 56.287 0.337 0.000 0.796 120 K CB 1.917 34.650 32.500 0.387 0.000 1.161 120 K HN 0.766 nan 8.250 nan 0.000 0.425 121 E N 1.393 121.759 120.200 0.277 0.000 2.383 121 E HA 0.046 4.396 4.350 0.000 0.000 0.264 121 E C 0.128 176.777 176.600 0.081 0.000 1.050 121 E CA 0.128 56.659 56.400 0.218 0.000 0.896 121 E CB 1.132 30.938 29.700 0.176 0.000 0.982 121 E HN 0.662 nan 8.360 nan 0.000 0.424 122 T N -1.296 113.240 114.554 -0.029 0.000 2.844 122 T HA 0.534 4.885 4.350 0.000 0.000 0.274 122 T C 0.954 175.619 174.700 -0.059 0.000 0.991 122 T CA -0.219 61.860 62.100 -0.036 0.000 0.983 122 T CB 1.273 70.112 68.868 -0.048 0.000 1.310 122 T HN 0.353 nan 8.240 nan 0.000 0.596 123 A N 0.138 122.929 122.820 -0.048 0.000 2.066 123 A HA 0.236 4.556 4.320 0.000 0.000 0.218 123 A C 1.269 178.814 177.584 -0.065 0.000 1.157 123 A CA 0.635 52.644 52.037 -0.046 0.000 0.670 123 A CB -0.976 18.004 19.000 -0.033 0.000 0.804 123 A HN 0.810 nan 8.150 nan 0.000 0.453 124 T N 2.526 117.026 114.554 -0.091 0.000 2.744 124 T HA 0.452 4.802 4.350 0.000 0.000 0.291 124 T C -2.735 171.865 174.700 -0.168 0.000 0.957 124 T CA -1.111 60.925 62.100 -0.107 0.000 1.002 124 T CB 1.254 70.064 68.868 -0.097 0.000 0.919 124 T HN 0.036 nan 8.240 nan 0.000 0.468 125 P HA 0.084 nan 4.420 nan 0.000 0.265 125 P C 0.271 177.437 177.300 -0.222 0.000 1.187 125 P CA 0.412 63.419 63.100 -0.154 0.000 0.766 125 P CB 0.264 31.917 31.700 -0.078 0.000 0.820 126 D N -1.082 119.114 120.400 -0.341 0.000 3.077 126 D HA -0.124 4.517 4.640 0.000 0.000 0.212 126 D C -0.354 175.630 176.300 -0.527 0.000 1.125 126 D CA 1.350 55.153 54.000 -0.328 0.000 0.970 126 D CB -1.802 38.965 40.800 -0.055 0.000 1.110 126 D HN 0.349 nan 8.370 nan 0.000 0.419 127 T N 0.251 114.357 114.554 -0.747 0.000 2.823 127 T HA 0.654 5.004 4.350 0.000 0.000 0.279 127 T C -0.184 174.056 174.700 -0.767 0.000 0.998 127 T CA -0.362 61.430 62.100 -0.513 0.000 0.994 127 T CB 1.083 69.816 68.868 -0.226 0.000 0.960 127 T HN -0.077 nan 8.240 nan 0.000 0.448 128 F N 0.947 120.906 119.950 0.016 0.000 2.556 128 F HA 0.417 4.944 4.527 0.000 0.000 0.314 128 F C 0.492 176.318 175.800 0.045 0.000 1.106 128 F CA -1.092 56.916 58.000 0.015 0.000 0.911 128 F CB 1.755 40.725 39.000 -0.051 0.000 1.190 128 F HN 0.395 nan 8.300 nan 0.000 0.448 129 E N 2.187 122.558 120.200 0.286 0.000 2.200 129 E HA 0.587 4.938 4.350 0.000 0.000 0.283 129 E C -1.219 175.572 176.600 0.318 0.000 1.015 129 E CA -0.529 56.051 56.400 0.301 0.000 0.819 129 E CB 1.934 31.850 29.700 0.360 0.000 1.081 129 E HN 0.319 nan 8.360 nan 0.000 0.397 130 V N 3.448 123.464 119.914 0.170 0.000 2.709 130 V HA 0.322 4.442 4.120 0.000 0.000 0.308 130 V C -0.566 175.424 176.094 -0.174 0.000 1.062 130 V CA -1.015 61.310 62.300 0.042 0.000 0.901 130 V CB 2.078 33.970 31.823 0.115 0.000 1.003 130 V HN 0.586 nan 8.190 nan 0.000 0.425 131 N N 2.239 120.680 118.700 -0.432 0.000 2.342 131 N HA 0.771 5.511 4.740 0.000 0.000 0.293 131 N C -0.812 174.586 175.510 -0.188 0.000 1.026 131 N CA -0.158 52.596 53.050 -0.493 0.000 0.857 131 N CB 2.024 39.858 38.487 -1.087 0.000 1.256 131 N HN 0.923 nan 8.380 nan 0.000 0.484 132 S N 1.357 116.989 115.700 -0.113 0.000 2.579 132 S HA 0.868 5.338 4.470 0.000 0.000 0.272 132 S C -1.048 173.539 174.600 -0.022 0.000 1.141 132 S CA -1.016 57.153 58.200 -0.051 0.000 0.843 132 S CB 1.125 64.268 63.200 -0.095 0.000 1.122 132 S HN 0.676 nan 8.310 nan 0.000 0.468 133 A N 1.173 123.993 122.820 -0.002 0.000 2.282 133 A HA 0.928 5.248 4.320 0.000 0.000 0.319 133 A C -0.537 177.092 177.584 0.076 0.000 1.121 133 A CA -0.825 51.190 52.037 -0.036 0.000 0.836 133 A CB 0.213 19.180 19.000 -0.056 0.000 1.146 133 A HN 1.561 nan 8.150 nan 0.000 0.494 134 F N -1.062 118.907 119.950 0.032 0.000 2.629 134 F HA 0.847 5.374 4.527 0.000 0.000 0.316 134 F C -1.164 174.685 175.800 0.082 0.000 1.081 134 F CA -1.482 56.556 58.000 0.062 0.000 0.954 134 F CB 1.230 40.285 39.000 0.090 0.000 1.337 134 F HN 0.351 nan 8.300 nan 0.000 0.474 135 I N 2.887 123.668 120.570 0.351 0.000 2.466 135 I HA 0.415 4.585 4.170 0.000 0.000 0.289 135 I C -1.423 174.914 176.117 0.367 0.000 1.026 135 I CA -0.778 60.717 61.300 0.325 0.000 1.078 135 I CB 2.165 40.258 38.000 0.156 0.000 1.249 135 I HN 0.676 nan 8.210 nan 0.000 0.429 136 L N 7.144 128.612 121.223 0.410 0.000 2.298 136 L HA 0.449 4.789 4.340 0.000 0.000 0.284 136 L C -1.458 175.537 176.870 0.208 0.000 1.013 136 L CA -0.680 54.227 54.840 0.113 0.000 0.824 136 L CB 1.199 43.176 42.059 -0.136 0.000 1.221 136 L HN 0.546 nan 8.230 nan 0.000 0.418 137 Y N 5.975 126.264 120.300 -0.018 0.000 2.335 137 Y HA 0.435 4.985 4.550 0.000 0.000 0.339 137 Y C -0.495 175.387 175.900 -0.030 0.000 0.987 137 Y CA -0.493 57.602 58.100 -0.009 0.000 1.140 137 Y CB 0.624 39.069 38.460 -0.026 0.000 1.173 137 Y HN 0.491 nan 8.280 nan 0.000 0.486 138 R N 6.861 127.195 120.500 -0.277 0.000 2.360 138 R HA 0.251 4.591 4.340 0.000 0.000 0.318 138 R C -1.581 174.530 176.300 -0.315 0.000 0.950 138 R CA -0.326 55.671 56.100 -0.172 0.000 0.837 138 R CB 0.862 31.172 30.300 0.015 0.000 1.165 138 R HN 0.917 nan 8.270 nan 0.000 0.458 139 N N 3.907 122.510 118.700 -0.162 0.000 2.392 139 N HA 0.262 5.002 4.740 0.000 0.000 0.283 139 N C -1.189 174.296 175.510 -0.041 0.000 1.003 139 N CA -0.379 52.609 53.050 -0.102 0.000 0.892 139 N CB 1.663 40.188 38.487 0.065 0.000 1.193 139 N HN 0.557 nan 8.380 nan 0.000 0.487 140 R N 4.568 125.041 120.500 -0.044 0.000 2.686 140 R HA 0.453 4.793 4.340 0.000 0.000 0.286 140 R C 0.696 176.990 176.300 -0.010 0.000 0.969 140 R CA -0.350 55.738 56.100 -0.020 0.000 0.898 140 R CB 1.048 31.335 30.300 -0.022 0.000 1.183 140 R HN 0.689 nan 8.270 nan 0.000 0.456 141 L N 0.810 122.035 121.223 0.002 0.000 5.891 141 L HA -0.483 3.857 4.340 0.000 0.000 0.053 141 L C 1.332 178.204 176.870 0.002 0.000 2.528 141 L CA 1.870 56.713 54.840 0.005 0.000 1.612 141 L CB -0.900 41.162 42.059 0.004 0.000 2.817 141 L HN 0.828 nan 8.230 nan 0.000 0.990 142 E N -0.763 119.436 120.200 -0.002 0.000 2.042 142 E HA -0.022 4.328 4.350 0.000 0.000 0.189 142 E C 1.651 178.250 176.600 -0.003 0.000 0.974 142 E CA 1.232 57.631 56.400 -0.002 0.000 0.806 142 E CB 0.183 29.881 29.700 -0.004 0.000 0.769 142 E HN 0.335 nan 8.360 nan 0.000 0.451 143 R N -0.293 120.201 120.500 -0.010 0.000 2.504 143 R HA 0.097 4.437 4.340 0.000 0.000 0.341 143 R C -0.141 176.140 176.300 -0.031 0.000 0.905 143 R CA -0.044 56.048 56.100 -0.014 0.000 1.133 143 R CB 0.841 31.133 30.300 -0.014 0.000 1.704 143 R HN 0.069 nan 8.270 nan 0.000 0.503 144 Q N 1.836 121.612 119.800 -0.039 0.000 2.296 144 Q HA 0.279 4.619 4.340 0.000 0.000 0.262 144 Q C -1.147 174.790 176.000 -0.105 0.000 0.981 144 Q CA 0.224 55.989 55.803 -0.063 0.000 0.905 144 Q CB 1.160 29.867 28.738 -0.051 0.000 1.186 144 Q HN -0.138 nan 8.270 nan 0.000 0.399 145 V N 4.902 124.725 119.914 -0.150 0.000 2.577 145 V HA 0.381 4.501 4.120 0.000 0.000 0.303 145 V C -0.989 174.925 176.094 -0.301 0.000 1.042 145 V CA -0.801 61.333 62.300 -0.277 0.000 0.872 145 V CB 2.063 33.729 31.823 -0.261 0.000 0.998 145 V HN 0.854 nan 8.190 nan 0.000 0.423 146 D N 5.141 125.311 120.400 -0.384 0.000 2.629 146 D HA 0.564 5.204 4.640 0.000 0.000 0.250 146 D C -0.744 175.202 176.300 -0.589 0.000 1.126 146 D CA -0.173 53.549 54.000 -0.463 0.000 0.852 146 D CB 3.001 43.573 40.800 -0.380 0.000 1.335 146 D HN 0.319 nan 8.370 nan 0.000 0.518 147 I N 1.916 122.132 120.570 -0.589 0.000 2.412 147 I HA 0.399 4.569 4.170 0.000 0.000 0.296 147 I C -0.695 175.124 176.117 -0.498 0.000 0.987 147 I CA -0.711 60.368 61.300 -0.368 0.000 1.180 147 I CB 1.022 38.938 38.000 -0.140 0.000 1.340 147 I HN 0.127 nan 8.210 nan 0.000 0.455 148 F N 4.303 124.314 119.950 0.101 0.000 2.540 148 F HA 0.767 5.294 4.527 0.000 0.000 0.317 148 F C 0.212 176.146 175.800 0.224 0.000 1.104 148 F CA -0.616 57.511 58.000 0.213 0.000 0.913 148 F CB 1.929 41.191 39.000 0.438 0.000 1.170 148 F HN 0.396 nan 8.300 nan 0.000 0.450 149 A N 1.498 124.453 122.820 0.225 0.000 2.413 149 A HA 1.011 5.331 4.320 0.000 0.000 0.307 149 A C -0.271 177.068 177.584 -0.408 0.000 1.087 149 A CA -0.159 51.813 52.037 -0.110 0.000 0.750 149 A CB 1.702 20.646 19.000 -0.093 0.000 1.296 149 A HN 1.215 nan 8.150 nan 0.000 0.423 150 G N -0.090 108.105 108.800 -1.008 0.000 2.335 150 G HA2 0.546 4.506 3.960 0.000 0.000 0.291 150 G HA3 0.546 4.506 3.960 0.000 0.000 0.291 150 G C -1.410 172.991 174.900 -0.831 0.000 1.261 150 G CA 0.033 44.621 45.100 -0.853 0.000 0.871 150 G HN 1.280 nan 8.290 nan 0.000 0.491 151 E N -0.957 119.039 120.200 -0.339 0.000 2.393 151 E HA 0.784 5.135 4.350 0.000 0.000 0.273 151 E C -1.044 175.624 176.600 0.112 0.000 0.918 151 E CA -1.124 55.221 56.400 -0.091 0.000 0.773 151 E CB 2.403 32.053 29.700 -0.083 0.000 1.275 151 E HN 0.486 nan 8.360 nan 0.000 0.451 152 R N 0.904 121.467 120.500 0.105 0.000 2.599 152 R HA 0.480 4.820 4.340 0.000 0.000 0.295 152 R C -0.651 175.642 176.300 -0.011 0.000 0.963 152 R CA -0.957 55.177 56.100 0.056 0.000 0.883 152 R CB 2.027 32.358 30.300 0.053 0.000 1.171 152 R HN 0.443 nan 8.270 nan 0.000 0.450 153 R N 2.189 122.695 120.500 0.010 0.000 2.310 153 R HA 0.280 4.620 4.340 0.000 0.000 0.316 153 R C -1.063 175.300 176.300 0.106 0.000 1.004 153 R CA -0.820 55.309 56.100 0.048 0.000 0.900 153 R CB 1.062 31.443 30.300 0.135 0.000 1.152 153 R HN 0.438 nan 8.270 nan 0.000 0.513 154 D N 1.498 121.974 120.400 0.126 0.000 2.217 154 D HA 0.283 4.923 4.640 0.000 0.000 0.248 154 D C -0.367 176.036 176.300 0.171 0.000 1.008 154 D CA -0.586 53.520 54.000 0.176 0.000 0.914 154 D CB 2.354 43.315 40.800 0.269 0.000 1.182 154 D HN 0.037 nan 8.370 nan 0.000 0.451 155 V N 2.723 122.731 119.914 0.157 0.000 2.347 155 V HA 0.352 4.472 4.120 0.000 0.000 0.280 155 V C -0.108 176.045 176.094 0.099 0.000 1.021 155 V CA -0.597 61.781 62.300 0.130 0.000 0.847 155 V CB 0.897 32.789 31.823 0.115 0.000 0.990 155 V HN 0.288 nan 8.190 nan 0.000 0.444 156 L N 6.167 127.438 121.223 0.080 0.000 2.346 156 L HA 0.692 5.033 4.340 0.000 0.000 0.276 156 L C -0.067 176.872 176.870 0.116 0.000 1.006 156 L CA -0.738 54.113 54.840 0.019 0.000 0.817 156 L CB 2.029 43.963 42.059 -0.208 0.000 1.272 156 L HN 0.524 nan 8.230 nan 0.000 0.421 157 R N 2.481 123.048 120.500 0.111 0.000 2.637 157 R HA 0.504 4.845 4.340 0.000 0.000 0.291 157 R C -0.656 175.774 176.300 0.217 0.000 0.963 157 R CA -1.076 55.102 56.100 0.131 0.000 0.901 157 R CB 2.081 32.395 30.300 0.023 0.000 1.160 157 R HN 0.538 nan 8.270 nan 0.000 0.457 158 R N 0.990 121.618 120.500 0.214 0.000 2.583 158 R HA 0.145 4.485 4.340 0.000 0.000 0.274 158 R C -0.240 175.976 176.300 -0.141 0.000 0.998 158 R CA 0.499 56.548 56.100 -0.086 0.000 1.081 158 R CB 0.499 30.760 30.300 -0.064 0.000 0.940 158 R HN 0.652 nan 8.270 nan 0.000 0.413 159 A N 1.671 124.338 122.820 -0.255 0.000 2.532 159 A HA 0.244 4.564 4.320 0.000 0.000 0.290 159 A C -0.418 177.065 177.584 -0.168 0.000 1.143 159 A CA -0.700 51.244 52.037 -0.155 0.000 0.728 159 A CB 1.672 20.613 19.000 -0.098 0.000 1.317 159 A HN 0.646 nan 8.150 nan 0.000 0.414 160 D N -0.160 120.177 120.400 -0.105 0.000 2.328 160 D HA 0.084 4.724 4.640 0.000 0.000 0.221 160 D C 0.555 176.816 176.300 -0.064 0.000 1.072 160 D CA 0.317 54.265 54.000 -0.086 0.000 0.850 160 D CB -0.155 40.608 40.800 -0.062 0.000 0.922 160 D HN 0.626 nan 8.370 nan 0.000 0.516 161 N N -0.608 118.059 118.700 -0.055 0.000 2.322 161 N HA -0.004 4.736 4.740 0.000 0.000 0.270 161 N C 0.819 176.325 175.510 -0.007 0.000 1.286 161 N CA -0.257 52.782 53.050 -0.019 0.000 0.948 161 N CB 0.039 38.530 38.487 0.006 0.000 1.164 161 N HN -0.145 nan 8.380 nan 0.000 0.551 162 N N -0.908 117.803 118.700 0.018 0.000 2.520 162 N HA -0.059 4.682 4.740 0.000 0.000 0.185 162 N C 0.633 176.176 175.510 0.056 0.000 1.068 162 N CA 0.695 53.761 53.050 0.025 0.000 0.911 162 N CB -0.033 38.469 38.487 0.025 0.000 0.961 162 N HN 0.369 nan 8.380 nan 0.000 0.446 163 L N -0.832 120.454 121.223 0.105 0.000 2.537 163 L HA 0.301 4.642 4.340 0.000 0.000 0.224 163 L C 1.720 178.748 176.870 0.263 0.000 1.065 163 L CA 0.728 55.706 54.840 0.231 0.000 0.860 163 L CB 0.087 42.360 42.059 0.357 0.000 1.086 163 L HN 0.277 nan 8.230 nan 0.000 0.482 164 G N -1.258 107.558 108.800 0.027 0.000 2.213 164 G HA2 -0.248 3.712 3.960 0.000 0.000 0.226 164 G HA3 -0.248 3.712 3.960 0.000 0.000 0.226 164 G C 0.200 174.602 174.900 -0.831 0.000 0.992 164 G CA -0.140 44.748 45.100 -0.354 0.000 0.632 164 G HN 0.130 nan 8.290 nan 0.000 0.511 165 F N 0.746 120.594 119.950 -0.171 0.000 2.645 165 F HA 0.699 5.226 4.527 0.000 0.000 0.310 165 F C 0.322 175.944 175.800 -0.297 0.000 1.102 165 F CA -0.321 57.424 58.000 -0.424 0.000 0.952 165 F CB 2.098 40.484 39.000 -1.023 0.000 1.326 165 F HN 0.362 nan 8.300 nan 0.000 0.456 166 S N 0.920 116.597 115.700 -0.038 0.000 2.568 166 S HA 0.829 5.299 4.470 0.000 0.000 0.302 166 S C -1.035 173.560 174.600 -0.009 0.000 1.082 166 S CA -0.775 57.419 58.200 -0.009 0.000 1.009 166 S CB 1.614 64.799 63.200 -0.024 0.000 1.069 166 S HN 0.509 nan 8.310 nan 0.000 0.500 167 I N 2.233 122.821 120.570 0.030 0.000 2.312 167 I HA 0.435 4.606 4.170 0.000 0.000 0.290 167 I C 1.005 177.153 176.117 0.051 0.000 1.008 167 I CA -0.773 60.570 61.300 0.071 0.000 1.226 167 I CB 1.408 39.491 38.000 0.139 0.000 1.371 167 I HN 0.936 nan 8.210 nan 0.000 0.468 168 A N 6.562 129.424 122.820 0.071 0.000 1.924 168 A HA 0.244 4.564 4.320 0.000 0.000 0.211 168 A C 0.886 178.544 177.584 0.122 0.000 1.198 168 A CA 0.806 52.888 52.037 0.074 0.000 0.657 168 A CB 0.384 19.418 19.000 0.057 0.000 0.852 168 A HN 0.614 nan 8.150 nan 0.000 0.454 169 K N -0.627 119.858 120.400 0.142 0.000 2.498 169 K HA 0.515 4.835 4.320 0.000 0.000 0.254 169 K C -1.357 175.344 176.600 0.168 0.000 0.933 169 K CA -0.566 55.825 56.287 0.175 0.000 0.806 169 K CB 2.679 35.286 32.500 0.178 0.000 1.301 169 K HN 0.318 nan 8.250 nan 0.000 0.432 170 R N 1.353 121.940 120.500 0.145 0.000 2.515 170 R HA 0.339 4.679 4.340 0.000 0.000 0.291 170 R C -1.434 174.845 176.300 -0.034 0.000 1.046 170 R CA -0.257 55.887 56.100 0.075 0.000 0.914 170 R CB 1.811 32.163 30.300 0.088 0.000 1.191 170 R HN 0.495 nan 8.270 nan 0.000 0.435 171 T N 5.698 120.253 114.554 0.001 0.000 2.797 171 T HA 0.466 4.816 4.350 0.000 0.000 0.279 171 T C -0.407 174.197 174.700 -0.160 0.000 0.991 171 T CA -0.428 61.641 62.100 -0.052 0.000 0.979 171 T CB 0.854 69.793 68.868 0.118 0.000 0.943 171 T HN 0.403 nan 8.240 nan 0.000 0.444 172 I N 3.796 124.207 120.570 -0.265 0.000 2.339 172 I HA 0.330 4.500 4.170 0.000 0.000 0.290 172 I C -0.249 175.706 176.117 -0.271 0.000 0.994 172 I CA -0.368 60.809 61.300 -0.205 0.000 1.191 172 I CB 1.025 38.863 38.000 -0.270 0.000 1.343 172 I HN 0.381 nan 8.210 nan 0.000 0.458 173 L N 7.047 128.137 121.223 -0.222 0.000 2.259 173 L HA 0.422 4.762 4.340 0.000 0.000 0.288 173 L C -0.534 176.290 176.870 -0.077 0.000 1.051 173 L CA -0.598 54.109 54.840 -0.221 0.000 0.824 173 L CB 0.769 42.634 42.059 -0.323 0.000 1.206 173 L HN 0.420 nan 8.230 nan 0.000 0.429 174 L N 3.285 124.481 121.223 -0.045 0.000 2.292 174 L HA 0.291 4.631 4.340 0.000 0.000 0.284 174 L C 0.241 177.104 176.870 -0.013 0.000 1.065 174 L CA 0.123 54.946 54.840 -0.028 0.000 0.806 174 L CB 1.044 43.055 42.059 -0.080 0.000 1.175 174 L HN 0.387 nan 8.230 nan 0.000 0.431 175 D N 5.839 126.225 120.400 -0.023 0.000 2.688 175 D HA 0.444 5.084 4.640 0.000 0.000 0.228 175 D C -0.444 175.847 176.300 -0.014 0.000 1.116 175 D CA 0.336 54.319 54.000 -0.028 0.000 1.023 175 D CB 0.310 41.080 40.800 -0.050 0.000 1.100 175 D HN 0.565 nan 8.370 nan 0.000 0.487 176 A N 0.138 122.949 122.820 -0.016 0.000 2.589 176 A HA 0.521 4.841 4.320 0.000 0.000 0.296 176 A C 0.619 178.191 177.584 -0.020 0.000 1.062 176 A CA -0.542 51.486 52.037 -0.014 0.000 0.686 176 A CB 1.269 20.273 19.000 0.006 0.000 1.282 176 A HN 0.187 nan 8.150 nan 0.000 0.404 177 S N 0.318 116.006 115.700 -0.019 0.000 2.696 177 S HA 0.242 4.712 4.470 0.000 0.000 0.172 177 S C 0.727 175.341 174.600 0.023 0.000 0.767 177 S CA 0.896 59.090 58.200 -0.010 0.000 0.856 177 S CB -0.691 62.491 63.200 -0.030 0.000 0.782 177 S HN 0.847 nan 8.310 nan 0.000 0.582 178 T N 4.106 118.665 114.554 0.008 0.000 2.867 178 T HA 0.327 4.677 4.350 0.000 0.000 0.297 178 T C -0.465 174.235 174.700 0.001 0.000 0.989 178 T CA -0.163 61.946 62.100 0.013 0.000 1.159 178 T CB -0.131 68.736 68.868 -0.001 0.000 0.928 178 T HN 0.145 nan 8.240 nan 0.000 0.538 179 L N 4.721 125.947 121.223 0.005 0.000 2.418 179 L HA 0.156 4.496 4.340 0.000 0.000 0.274 179 L C 1.366 178.227 176.870 -0.015 0.000 1.135 179 L CA 0.252 55.085 54.840 -0.012 0.000 0.870 179 L CB 0.199 42.236 42.059 -0.036 0.000 1.154 179 L HN 0.684 nan 8.230 nan 0.000 0.462 180 L N 1.144 122.340 121.223 -0.044 0.000 2.492 180 L HA 0.048 4.388 4.340 0.000 0.000 0.223 180 L C 1.161 177.986 176.870 -0.076 0.000 1.132 180 L CA 0.301 55.096 54.840 -0.075 0.000 0.850 180 L CB -0.201 41.786 42.059 -0.120 0.000 0.966 180 L HN 0.690 nan 8.230 nan 0.000 0.454 181 S N 0.485 116.161 115.700 -0.041 0.000 2.617 181 S HA 0.120 4.590 4.470 0.000 0.000 0.283 181 S C 1.283 175.899 174.600 0.026 0.000 1.189 181 S CA -0.764 57.437 58.200 0.001 0.000 1.036 181 S CB 1.034 64.310 63.200 0.126 0.000 1.014 181 S HN 0.360 nan 8.310 nan 0.000 0.522 182 N N 2.244 120.955 118.700 0.017 0.000 2.396 182 N HA -0.069 4.671 4.740 0.000 0.000 0.180 182 N C -0.003 175.520 175.510 0.021 0.000 1.028 182 N CA 0.643 53.700 53.050 0.013 0.000 0.893 182 N CB -0.749 37.741 38.487 0.004 0.000 0.967 182 N HN 0.739 nan 8.380 nan 0.000 0.440 183 N N -0.548 118.176 118.700 0.040 0.000 2.853 183 N HA 0.329 5.069 4.740 0.000 0.000 0.258 183 N C -1.517 174.023 175.510 0.049 0.000 1.444 183 N CA -0.860 52.206 53.050 0.025 0.000 0.837 183 N CB 0.808 39.300 38.487 0.007 0.000 1.489 183 N HN -0.025 nan 8.380 nan 0.000 0.529 184 L N 1.122 122.343 121.223 -0.003 0.000 2.679 184 L HA 0.352 4.692 4.340 0.000 0.000 0.238 184 L C 0.744 177.614 176.870 0.000 0.000 1.330 184 L CA -0.364 54.486 54.840 0.016 0.000 0.935 184 L CB 0.644 42.713 42.059 0.018 0.000 1.243 184 L HN 0.803 nan 8.230 nan 0.000 0.484 185 S N -0.449 115.204 115.700 -0.078 0.000 2.522 185 S 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