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 2hku_1_B DATA FIRST_RESID 19 DATA SEQUENCE TRDALFTAAT ELFLEHGEGV PITQICAAAG AHPNQVTYYY GSKERLFVEV DATA SEQUENCE ACAAVLRAGK RAEDDAATAE TVGDYTEKLV GSLLGPGAPS VELFTSAXLX DATA SEQUENCE TGRRSELRDL ITDTLRTLHS SGEVALIRTL XRTGWQLRAG IDVESKAFWS DATA SEQUENCE AIFGLVIQKT AXXXXXXXSL EEAVAVIFAN LQIPETVRNT SI 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 19 T HA 0.000 nan 4.350 nan 0.000 0.228 19 T C 0.000 174.646 174.700 -0.090 0.000 1.109 19 T CA 0.000 62.060 62.100 -0.066 0.000 1.349 19 T CB 0.000 68.871 68.868 0.005 0.000 0.612 20 R N 0.943 121.235 120.500 -0.346 0.000 2.228 20 R HA -0.201 4.139 4.340 -0.001 0.000 0.264 20 R C 0.851 177.205 176.300 0.090 0.000 1.179 20 R CA 2.483 58.438 56.100 -0.241 0.000 0.998 20 R CB -0.035 30.003 30.300 -0.437 0.000 0.885 20 R HN 0.420 nan 8.270 nan 0.000 0.466 21 D N -1.024 119.393 120.400 0.029 0.000 2.240 21 D HA 0.024 4.664 4.640 -0.001 0.000 0.206 21 D C 1.633 178.014 176.300 0.135 0.000 0.963 21 D CA 1.033 55.090 54.000 0.095 0.000 0.863 21 D CB -0.161 40.650 40.800 0.018 0.000 0.973 21 D HN 0.249 nan 8.370 nan 0.000 0.501 22 A N 0.864 123.738 122.820 0.090 0.000 1.883 22 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 22 A C 2.232 179.879 177.584 0.104 0.000 1.186 22 A CA 1.022 53.108 52.037 0.082 0.000 0.624 22 A CB -0.888 18.150 19.000 0.063 0.000 0.822 22 A HN 0.185 nan 8.150 nan 0.000 0.444 23 L N -2.313 119.001 121.223 0.152 0.000 1.971 23 L HA -0.215 4.125 4.340 -0.001 0.000 0.215 23 L C 2.487 179.423 176.870 0.111 0.000 1.072 23 L CA 1.996 56.932 54.840 0.160 0.000 0.758 23 L CB -0.709 41.530 42.059 0.300 0.000 0.889 23 L HN 0.444 nan 8.230 nan 0.000 0.433 24 F N 0.730 120.720 119.950 0.068 0.000 2.087 24 F HA -0.331 4.195 4.527 -0.000 0.000 0.299 24 F C 2.575 178.373 175.800 -0.002 0.000 1.100 24 F CA 2.354 60.368 58.000 0.024 0.000 1.226 24 F CB -0.489 38.563 39.000 0.086 0.000 0.983 24 F HN 0.052 nan 8.300 nan 0.000 0.479 25 T N 0.070 114.733 114.554 0.180 0.000 2.674 25 T HA -0.183 4.167 4.350 -0.001 0.000 0.265 25 T C 2.209 176.889 174.700 -0.032 0.000 1.039 25 T CA 1.448 63.592 62.100 0.073 0.000 1.150 25 T CB -0.978 67.944 68.868 0.089 0.000 0.864 25 T HN 0.350 nan 8.240 nan 0.000 0.427 26 A N 1.663 124.458 122.820 -0.041 0.000 1.883 26 A HA 0.097 4.417 4.320 -0.001 0.000 0.217 26 A C 2.681 180.144 177.584 -0.201 0.000 1.186 26 A CA 2.029 54.012 52.037 -0.090 0.000 0.624 26 A CB -1.254 17.707 19.000 -0.066 0.000 0.822 26 A HN 0.522 nan 8.150 nan 0.000 0.444 27 A N -0.955 121.702 122.820 -0.271 0.000 1.902 27 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 27 A C 2.457 179.795 177.584 -0.410 0.000 1.181 27 A CA 2.643 54.369 52.037 -0.517 0.000 0.623 27 A CB -1.418 17.323 19.000 -0.431 0.000 0.818 27 A HN 0.701 nan 8.150 nan 0.000 0.443 28 T N 0.109 114.484 114.554 -0.298 0.000 2.684 28 T HA -0.219 4.131 4.350 -0.001 0.000 0.267 28 T C 1.665 176.304 174.700 -0.101 0.000 1.036 28 T CA 1.933 63.921 62.100 -0.187 0.000 1.148 28 T CB -0.552 68.193 68.868 -0.204 0.000 0.863 28 T HN 0.703 nan 8.240 nan 0.000 0.436 29 E N 0.865 121.004 120.200 -0.102 0.000 2.110 29 E HA -0.045 4.305 4.350 -0.001 0.000 0.193 29 E C 2.428 178.984 176.600 -0.074 0.000 0.988 29 E CA 1.128 57.487 56.400 -0.069 0.000 0.804 29 E CB -0.367 29.302 29.700 -0.052 0.000 0.745 29 E HN 0.476 nan 8.360 nan 0.000 0.458 30 L N -0.039 121.104 121.223 -0.133 0.000 2.095 30 L HA -0.076 4.263 4.340 -0.001 0.000 0.204 30 L C 2.329 179.196 176.870 -0.005 0.000 1.080 30 L CA 0.619 55.401 54.840 -0.097 0.000 0.759 30 L CB -0.299 41.627 42.059 -0.221 0.000 0.914 30 L HN 0.020 nan 8.230 nan 0.000 0.439 31 F N 0.353 120.320 119.950 0.029 0.000 2.095 31 F HA -0.253 4.274 4.527 -0.001 0.000 0.298 31 F C 2.369 178.184 175.800 0.025 0.000 1.104 31 F CA 1.260 59.302 58.000 0.069 0.000 1.232 31 F CB -1.126 37.906 39.000 0.053 0.000 0.987 31 F HN -0.065 nan 8.300 nan 0.000 0.475 32 L N -0.437 120.871 121.223 0.142 0.000 2.042 32 L HA -0.234 4.105 4.340 -0.001 0.000 0.210 32 L C 2.497 179.367 176.870 0.001 0.000 1.076 32 L CA 1.833 56.704 54.840 0.053 0.000 0.749 32 L CB -0.535 41.527 42.059 0.006 0.000 0.893 32 L HN 0.210 nan 8.230 nan 0.000 0.432 33 E N -1.270 118.884 120.200 -0.076 0.000 2.060 33 E HA -0.154 4.195 4.350 -0.001 0.000 0.189 33 E C 1.804 178.171 176.600 -0.389 0.000 0.974 33 E CA 0.809 57.036 56.400 -0.288 0.000 0.808 33 E CB 0.242 29.679 29.700 -0.438 0.000 0.768 33 E HN 0.534 nan 8.360 nan 0.000 0.453 34 H N -1.148 117.981 119.070 0.098 0.000 2.874 34 H HA 0.292 4.848 4.556 -0.001 0.000 0.264 34 H C 0.906 176.319 175.328 0.142 0.000 1.007 34 H CA 0.674 56.781 56.048 0.099 0.000 1.207 34 H CB 1.396 31.199 29.762 0.068 0.000 1.487 34 H HN 0.296 nan 8.280 nan 0.000 0.505 35 G N 1.880 110.867 108.800 0.313 0.000 2.660 35 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.247 35 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.247 35 G C 0.895 175.991 174.900 0.326 0.000 1.328 35 G CA 0.022 45.301 45.100 0.298 0.000 0.884 35 G HN 0.404 nan 8.290 nan 0.000 0.531 36 E N -0.392 119.799 120.200 -0.015 0.000 2.401 36 E HA 0.081 4.431 4.350 -0.001 0.000 0.199 36 E C 2.068 178.610 176.600 -0.098 0.000 1.023 36 E CA 1.464 57.599 56.400 -0.442 0.000 0.859 36 E CB -0.397 28.452 29.700 -1.418 0.000 0.780 36 E HN 1.142 nan 8.360 nan 0.000 0.523 37 G N 1.337 110.147 108.800 0.015 0.000 2.650 37 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.214 37 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.214 37 G C 0.660 175.616 174.900 0.093 0.000 1.136 37 G CA -0.051 45.065 45.100 0.026 0.000 0.789 37 G HN 0.143 nan 8.290 nan 0.000 0.536 38 V N 2.677 122.709 119.914 0.197 0.000 2.583 38 V HA 0.033 4.153 4.120 -0.001 0.000 0.302 38 V C -1.700 174.452 176.094 0.097 0.000 1.033 38 V CA -0.868 61.511 62.300 0.132 0.000 1.194 38 V CB 0.580 32.464 31.823 0.101 0.000 0.879 38 V HN 0.133 nan 8.190 nan 0.000 0.482 39 P HA 0.111 nan 4.420 nan 0.000 0.268 39 P C 0.793 178.099 177.300 0.009 0.000 1.205 39 P CA -0.357 62.754 63.100 0.019 0.000 0.771 39 P CB 0.616 32.312 31.700 -0.007 0.000 0.858 40 I N 3.028 123.615 120.570 0.029 0.000 2.361 40 I HA -0.201 3.969 4.170 -0.001 0.000 0.251 40 I C 1.993 178.104 176.117 -0.009 0.000 1.133 40 I CA 1.966 63.281 61.300 0.025 0.000 1.413 40 I CB -1.360 36.676 38.000 0.061 0.000 1.073 40 I HN 0.417 nan 8.210 nan 0.000 0.424 41 T N -1.780 112.762 114.554 -0.019 0.000 2.759 41 T HA -0.301 4.049 4.350 -0.001 0.000 0.269 41 T C 1.828 176.504 174.700 -0.040 0.000 1.042 41 T CA 1.708 63.786 62.100 -0.038 0.000 1.140 41 T CB -0.616 68.227 68.868 -0.042 0.000 0.864 41 T HN 0.518 nan 8.240 nan 0.000 0.455 42 Q N 0.847 120.621 119.800 -0.042 0.000 2.079 42 Q HA -0.000 4.340 4.340 -0.001 0.000 0.200 42 Q C 2.305 178.266 176.000 -0.065 0.000 0.974 42 Q CA 1.384 57.157 55.803 -0.050 0.000 0.840 42 Q CB -0.448 28.258 28.738 -0.054 0.000 0.898 42 Q HN 0.675 nan 8.270 nan 0.000 0.430 43 I N 0.015 120.530 120.570 -0.092 0.000 2.208 43 I HA -0.364 3.806 4.170 -0.001 0.000 0.245 43 I C 2.321 178.409 176.117 -0.048 0.000 1.097 43 I CA 0.865 62.098 61.300 -0.112 0.000 1.363 43 I CB -0.350 37.548 38.000 -0.171 0.000 1.051 43 I HN 0.424 nan 8.210 nan 0.000 0.413 44 C N 0.611 119.897 119.300 -0.024 0.000 2.440 44 C HA -0.062 4.397 4.460 -0.001 0.000 0.278 44 C C 3.192 178.179 174.990 -0.006 0.000 1.295 44 C CA 0.838 59.856 59.018 0.000 0.000 1.738 44 C CB -1.136 26.596 27.740 -0.013 0.000 1.987 44 C HN 0.595 nan 8.230 nan 0.000 0.492 45 A N 0.617 123.425 122.820 -0.021 0.000 1.898 45 A HA 0.096 4.416 4.320 -0.001 0.000 0.216 45 A C 2.373 179.950 177.584 -0.011 0.000 1.181 45 A CA 1.893 53.921 52.037 -0.015 0.000 0.620 45 A CB -0.945 18.042 19.000 -0.021 0.000 0.819 45 A HN 0.557 nan 8.150 nan 0.000 0.442 46 A N -0.589 122.219 122.820 -0.021 0.000 2.024 46 A HA 0.169 4.489 4.320 -0.001 0.000 0.220 46 A C 2.083 179.665 177.584 -0.004 0.000 1.164 46 A CA 2.018 54.044 52.037 -0.018 0.000 0.643 46 A CB -0.564 18.415 19.000 -0.036 0.000 0.806 46 A HN 1.181 nan 8.150 nan 0.000 0.451 47 A N -1.714 121.109 122.820 0.005 0.000 2.430 47 A HA 0.473 4.793 4.320 -0.001 0.000 0.243 47 A C 1.475 179.081 177.584 0.038 0.000 1.254 47 A CA 0.851 52.903 52.037 0.025 0.000 0.914 47 A CB -0.840 18.183 19.000 0.040 0.000 0.998 47 A HN 1.767 nan 8.150 nan 0.000 0.515 48 G N -0.112 108.707 108.800 0.031 0.000 2.412 48 G HA2 0.095 4.055 3.960 -0.001 0.000 0.297 48 G HA3 0.095 4.055 3.960 -0.001 0.000 0.297 48 G C 0.351 175.289 174.900 0.063 0.000 0.965 48 G CA 0.753 45.877 45.100 0.040 0.000 1.134 48 G HN 1.523 nan 8.290 nan 0.000 0.511 49 A N 0.238 123.102 122.820 0.074 0.000 2.346 49 A HA 0.821 5.141 4.320 -0.001 0.000 0.313 49 A C -0.013 177.646 177.584 0.125 0.000 1.140 49 A CA -0.683 51.424 52.037 0.116 0.000 0.826 49 A CB 1.147 20.232 19.000 0.141 0.000 1.332 49 A HN 0.663 nan 8.150 nan 0.000 0.457 50 H N 0.274 119.381 119.070 0.062 0.000 2.467 50 H HA 0.291 4.847 4.556 -0.001 0.000 0.331 50 H C -1.971 173.397 175.328 0.067 0.000 1.120 50 H CA -1.610 54.467 56.048 0.049 0.000 1.270 50 H CB 1.827 31.606 29.762 0.029 0.000 1.466 50 H HN 0.236 nan 8.280 nan 0.000 0.504 51 P HA -0.179 nan 4.420 nan 0.000 0.217 51 P C 0.901 178.295 177.300 0.156 0.000 1.148 51 P CA 1.379 64.464 63.100 -0.025 0.000 0.834 51 P CB 0.369 31.980 31.700 -0.149 0.000 0.783 52 N N -1.070 117.833 118.700 0.338 0.000 2.192 52 N HA -0.175 4.564 4.740 -0.001 0.000 0.188 52 N C 1.703 177.325 175.510 0.186 0.000 1.013 52 N CA 1.047 54.241 53.050 0.240 0.000 0.863 52 N CB -0.573 38.023 38.487 0.183 0.000 0.990 52 N HN 0.284 nan 8.380 nan 0.000 0.430 53 Q N -0.088 119.842 119.800 0.216 0.000 2.124 53 Q HA -0.059 4.281 4.340 -0.001 0.000 0.202 53 Q C 2.017 178.236 176.000 0.365 0.000 0.977 53 Q CA 0.939 56.898 55.803 0.260 0.000 0.850 53 Q CB -0.351 28.586 28.738 0.331 0.000 0.901 53 Q HN 0.310 nan 8.270 nan 0.000 0.429 54 V N 0.952 121.068 119.914 0.336 0.000 2.307 54 V HA -0.211 3.908 4.120 -0.001 0.000 0.245 54 V C 2.270 178.561 176.094 0.328 0.000 1.045 54 V CA 2.153 64.693 62.300 0.399 0.000 1.024 54 V CB -0.983 31.010 31.823 0.283 0.000 0.651 54 V HN 0.361 nan 8.190 nan 0.000 0.449 55 T N -1.183 113.502 114.554 0.217 0.000 2.833 55 T HA -0.210 4.139 4.350 -0.001 0.000 0.269 55 T C 1.640 176.396 174.700 0.093 0.000 1.054 55 T CA 1.863 64.053 62.100 0.151 0.000 1.135 55 T CB -0.326 68.613 68.868 0.118 0.000 0.869 55 T HN 0.572 nan 8.240 nan 0.000 0.466 56 Y N 0.330 120.585 120.300 -0.075 0.000 2.092 56 Y HA -0.138 4.411 4.550 -0.001 0.000 0.282 56 Y C 1.971 177.649 175.900 -0.371 0.000 1.126 56 Y CA 1.315 59.236 58.100 -0.298 0.000 1.111 56 Y CB -0.203 37.929 38.460 -0.546 0.000 0.987 56 Y HN 0.215 nan 8.280 nan 0.000 0.489 57 Y N -2.531 117.747 120.300 -0.037 0.000 2.516 57 Y HA -0.127 4.423 4.550 -0.001 0.000 0.291 57 Y C 0.845 176.359 175.900 -0.643 0.000 1.131 57 Y CA 0.796 58.652 58.100 -0.407 0.000 1.281 57 Y CB 0.072 38.233 38.460 -0.499 0.000 1.013 57 Y HN 0.222 nan 8.280 nan 0.000 0.554 58 Y N -2.677 117.730 120.300 0.179 0.000 2.425 58 Y HA 0.380 4.929 4.550 -0.001 0.000 0.261 58 Y C 1.914 177.868 175.900 0.089 0.000 1.084 58 Y CA 0.008 58.197 58.100 0.150 0.000 1.248 58 Y CB 0.734 39.315 38.460 0.201 0.000 1.270 58 Y HN 0.021 nan 8.280 nan 0.000 0.524 59 G N 0.802 109.703 108.800 0.167 0.000 2.550 59 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.233 59 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.233 59 G C 0.400 175.371 174.900 0.118 0.000 1.170 59 G CA 0.550 45.711 45.100 0.102 0.000 0.693 59 G HN 0.756 nan 8.290 nan 0.000 0.512 60 S N -1.112 114.684 115.700 0.159 0.000 2.579 60 S HA 0.702 5.171 4.470 -0.001 0.000 0.272 60 S C 0.502 175.196 174.600 0.157 0.000 1.141 60 S CA 0.466 58.744 58.200 0.131 0.000 0.843 60 S CB 2.094 65.345 63.200 0.085 0.000 1.122 60 S HN 0.591 nan 8.310 nan 0.000 0.468 61 K N 0.540 121.016 120.400 0.127 0.000 2.103 61 K HA -0.154 4.165 4.320 -0.001 0.000 0.207 61 K C 1.269 177.941 176.600 0.119 0.000 1.048 61 K CA 2.037 58.408 56.287 0.140 0.000 0.930 61 K CB -0.312 32.258 32.500 0.117 0.000 0.716 61 K HN 0.678 nan 8.250 nan 0.000 0.444 62 E N 0.265 120.502 120.200 0.063 0.000 2.106 62 E HA -0.182 4.168 4.350 -0.001 0.000 0.192 62 E C 1.966 178.634 176.600 0.114 0.000 0.984 62 E CA 1.280 57.707 56.400 0.044 0.000 0.806 62 E CB -0.089 29.611 29.700 0.000 0.000 0.750 62 E HN 0.275 nan 8.360 nan 0.000 0.458 63 R N 0.485 121.055 120.500 0.117 0.000 2.075 63 R HA -0.105 4.235 4.340 -0.001 0.000 0.232 63 R C 2.102 178.485 176.300 0.139 0.000 1.126 63 R CA 0.942 57.127 56.100 0.142 0.000 0.963 63 R CB -0.504 29.899 30.300 0.171 0.000 0.858 63 R HN 0.243 nan 8.270 nan 0.000 0.435 64 L N 0.099 121.375 121.223 0.089 0.000 2.012 64 L HA -0.076 4.263 4.340 -0.001 0.000 0.210 64 L C 1.996 178.847 176.870 -0.030 0.000 1.073 64 L CA 1.856 56.618 54.840 -0.129 0.000 0.748 64 L CB -0.956 40.957 42.059 -0.244 0.000 0.891 64 L HN 0.290 nan 8.230 nan 0.000 0.431 65 F N -0.426 119.442 119.950 -0.137 0.000 2.065 65 F HA -0.270 4.257 4.527 -0.000 0.000 0.298 65 F C 2.218 177.885 175.800 -0.223 0.000 1.112 65 F CA 2.372 60.134 58.000 -0.398 0.000 1.212 65 F CB -0.681 37.949 39.000 -0.617 0.000 0.975 65 F HN -0.040 nan 8.300 nan 0.000 0.476 66 V N 0.502 120.389 119.914 -0.044 0.000 2.295 66 V HA -0.307 3.812 4.120 -0.001 0.000 0.246 66 V C 2.294 178.368 176.094 -0.033 0.000 1.049 66 V CA 2.334 64.597 62.300 -0.060 0.000 1.024 66 V CB -0.802 31.059 31.823 0.063 0.000 0.648 66 V HN 0.373 nan 8.190 nan 0.000 0.447 67 E N -0.027 120.204 120.200 0.051 0.000 2.085 67 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 67 E C 2.313 179.006 176.600 0.154 0.000 0.994 67 E CA 1.753 58.259 56.400 0.177 0.000 0.801 67 E CB -0.377 29.540 29.700 0.362 0.000 0.743 67 E HN 0.566 nan 8.360 nan 0.000 0.453 68 V N 0.288 120.115 119.914 -0.145 0.000 2.407 68 V HA -0.176 3.944 4.120 -0.001 0.000 0.248 68 V C 2.080 178.058 176.094 -0.195 0.000 1.055 68 V CA 2.040 64.114 62.300 -0.376 0.000 1.049 68 V CB -0.280 31.193 31.823 -0.584 0.000 0.662 68 V HN 0.247 nan 8.190 nan 0.000 0.455 69 A N -0.721 121.937 122.820 -0.270 0.000 1.897 69 A HA -0.154 4.165 4.320 -0.001 0.000 0.215 69 A C 2.371 179.971 177.584 0.028 0.000 1.181 69 A CA 1.836 53.761 52.037 -0.186 0.000 0.620 69 A CB -1.314 17.457 19.000 -0.380 0.000 0.821 69 A HN 0.686 nan 8.150 nan 0.000 0.443 70 C N -0.857 118.490 119.300 0.079 0.000 2.413 70 C HA -0.027 4.433 4.460 -0.001 0.000 0.276 70 C C 3.328 178.295 174.990 -0.039 0.000 1.236 70 C CA 1.023 60.061 59.018 0.033 0.000 1.735 70 C CB -1.340 26.456 27.740 0.094 0.000 2.031 70 C HN 0.697 nan 8.230 nan 0.000 0.474 71 A N 0.311 123.176 122.820 0.076 0.000 1.933 71 A HA 0.073 4.392 4.320 -0.001 0.000 0.218 71 A C 2.346 179.956 177.584 0.044 0.000 1.175 71 A CA 2.090 54.189 52.037 0.103 0.000 0.628 71 A CB -0.861 18.327 19.000 0.314 0.000 0.814 71 A HN 0.594 nan 8.150 nan 0.000 0.444 72 A N -0.808 122.023 122.820 0.018 0.000 1.877 72 A HA -0.044 4.275 4.320 -0.001 0.000 0.216 72 A C 2.307 179.876 177.584 -0.025 0.000 1.186 72 A CA 1.779 53.817 52.037 0.002 0.000 0.620 72 A CB -1.089 17.903 19.000 -0.014 0.000 0.822 72 A HN 0.663 nan 8.150 nan 0.000 0.443 73 V N 0.067 119.924 119.914 -0.094 0.000 2.515 73 V HA -0.179 3.941 4.120 -0.001 0.000 0.250 73 V C 2.400 178.398 176.094 -0.160 0.000 1.058 73 V CA 1.849 64.055 62.300 -0.157 0.000 1.064 73 V CB -0.425 31.133 31.823 -0.443 0.000 0.675 73 V HN 0.579 nan 8.190 nan 0.000 0.461 74 L N -0.535 120.588 121.223 -0.168 0.000 2.017 74 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 74 L C 2.695 179.547 176.870 -0.030 0.000 1.073 74 L CA 2.122 56.899 54.840 -0.105 0.000 0.745 74 L CB -0.688 41.318 42.059 -0.089 0.000 0.894 74 L HN 0.256 nan 8.230 nan 0.000 0.432 75 R N 0.238 120.731 120.500 -0.011 0.000 2.096 75 R HA -0.218 4.122 4.340 -0.001 0.000 0.240 75 R C 2.347 178.660 176.300 0.023 0.000 1.139 75 R CA 1.730 57.839 56.100 0.015 0.000 0.952 75 R CB -0.316 30.000 30.300 0.027 0.000 0.854 75 R HN 0.374 nan 8.270 nan 0.000 0.436 76 A N -0.248 122.587 122.820 0.026 0.000 1.902 76 A HA -0.078 4.242 4.320 -0.001 0.000 0.217 76 A C 2.336 179.965 177.584 0.076 0.000 1.181 76 A CA 1.743 53.809 52.037 0.049 0.000 0.623 76 A CB -1.217 17.822 19.000 0.065 0.000 0.818 76 A HN 0.586 nan 8.150 nan 0.000 0.443 77 G N -0.342 108.515 108.800 0.094 0.000 2.408 77 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.217 77 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.217 77 G C 1.621 176.579 174.900 0.096 0.000 1.150 77 G CA 1.417 46.613 45.100 0.160 0.000 0.776 77 G HN 0.576 nan 8.290 nan 0.000 0.542 78 K N 0.628 121.062 120.400 0.057 0.000 2.025 78 K HA -0.017 4.303 4.320 -0.001 0.000 0.207 78 K C 2.455 179.073 176.600 0.031 0.000 1.049 78 K CA 1.179 57.490 56.287 0.040 0.000 0.933 78 K CB -0.297 32.220 32.500 0.027 0.000 0.714 78 K HN 0.108 nan 8.250 nan 0.000 0.438 79 R N 0.641 121.157 120.500 0.026 0.000 2.113 79 R HA -0.137 4.202 4.340 -0.001 0.000 0.244 79 R C 1.986 178.290 176.300 0.006 0.000 1.142 79 R CA 2.119 58.228 56.100 0.016 0.000 0.953 79 R CB -1.113 29.197 30.300 0.017 0.000 0.860 79 R HN 0.339 nan 8.270 nan 0.000 0.438 80 A N 0.347 123.174 122.820 0.012 0.000 1.902 80 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 80 A C 2.041 179.591 177.584 -0.057 0.000 1.181 80 A CA 1.813 53.837 52.037 -0.023 0.000 0.623 80 A CB -0.530 18.472 19.000 0.002 0.000 0.818 80 A HN 0.580 nan 8.150 nan 0.000 0.443 81 E N -0.381 119.812 120.200 -0.012 0.000 2.106 81 E HA -0.164 4.186 4.350 -0.001 0.000 0.192 81 E C 1.435 178.043 176.600 0.013 0.000 0.984 81 E CA 1.024 57.428 56.400 0.008 0.000 0.806 81 E CB -0.184 29.546 29.700 0.051 0.000 0.750 81 E HN 0.540 nan 8.360 nan 0.000 0.458 82 D N 1.194 121.600 120.400 0.009 0.000 2.077 82 D HA -0.152 4.487 4.640 -0.001 0.000 0.193 82 D C 1.544 177.842 176.300 -0.004 0.000 0.989 82 D CA 1.103 55.109 54.000 0.010 0.000 0.831 82 D CB -0.435 40.370 40.800 0.009 0.000 0.979 82 D HN 0.055 nan 8.370 nan 0.000 0.449 83 D N 0.137 120.523 120.400 -0.022 0.000 2.203 83 D HA -0.141 4.499 4.640 -0.001 0.000 0.199 83 D C 1.542 177.807 176.300 -0.059 0.000 0.997 83 D CA 1.287 55.265 54.000 -0.038 0.000 0.863 83 D CB -0.180 40.591 40.800 -0.049 0.000 0.928 83 D HN 0.228 nan 8.370 nan 0.000 0.458 84 A N -0.033 122.730 122.820 -0.094 0.000 2.267 84 A HA 0.452 4.772 4.320 -0.001 0.000 0.213 84 A C 2.064 179.679 177.584 0.050 0.000 1.192 84 A CA 0.691 52.634 52.037 -0.155 0.000 0.851 84 A CB 0.110 18.756 19.000 -0.590 0.000 0.881 84 A HN 0.150 nan 8.150 nan 0.000 0.494 85 A N 0.252 123.115 122.820 0.072 0.000 2.121 85 A HA -0.024 4.296 4.320 -0.001 0.000 0.218 85 A C 2.009 179.645 177.584 0.087 0.000 1.154 85 A CA 1.938 54.042 52.037 0.112 0.000 0.679 85 A CB -0.823 18.218 19.000 0.069 0.000 0.795 85 A HN 0.670 nan 8.150 nan 0.000 0.458 86 T N -2.970 111.621 114.554 0.061 0.000 3.105 86 T HA 0.595 4.945 4.350 -0.001 0.000 0.253 86 T C 0.668 175.401 174.700 0.055 0.000 1.047 86 T CA 0.285 62.413 62.100 0.046 0.000 0.944 86 T CB -0.283 68.601 68.868 0.026 0.000 1.016 86 T HN 0.545 nan 8.240 nan 0.000 0.544 87 A N 1.580 124.455 122.820 0.091 0.000 2.466 87 A HA 0.312 4.631 4.320 -0.001 0.000 0.238 87 A C 1.141 178.774 177.584 0.080 0.000 1.074 87 A CA -0.351 51.744 52.037 0.096 0.000 0.774 87 A CB 0.316 19.419 19.000 0.171 0.000 1.015 87 A HN 0.549 nan 8.150 nan 0.000 0.498 88 E N -0.075 120.160 120.200 0.058 0.000 2.307 88 E HA 0.053 4.402 4.350 -0.001 0.000 0.195 88 E C 0.389 177.009 176.600 0.033 0.000 0.975 88 E CA 1.026 57.448 56.400 0.037 0.000 0.878 88 E CB 0.181 29.895 29.700 0.023 0.000 0.845 88 E HN 0.840 nan 8.360 nan 0.000 0.488 89 T N -2.721 111.862 114.554 0.050 0.000 2.901 89 T HA 0.294 4.643 4.350 -0.001 0.000 0.293 89 T C 1.169 175.915 174.700 0.077 0.000 1.084 89 T CA -0.781 61.340 62.100 0.036 0.000 1.008 89 T CB 1.878 70.756 68.868 0.016 0.000 1.170 89 T HN -0.226 nan 8.240 nan 0.000 0.509 90 V N 1.408 121.349 119.914 0.044 0.000 2.324 90 V HA -0.061 4.059 4.120 -0.001 0.000 0.250 90 V C 2.802 179.010 176.094 0.189 0.000 1.060 90 V CA 2.671 65.022 62.300 0.086 0.000 1.042 90 V CB -1.359 30.470 31.823 0.009 0.000 0.650 90 V HN 1.107 nan 8.190 nan 0.000 0.450 91 G N -0.770 108.107 108.800 0.128 0.000 2.403 91 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.216 91 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.216 91 G C 1.324 176.359 174.900 0.225 0.000 1.154 91 G CA 0.922 46.171 45.100 0.249 0.000 0.784 91 G HN 0.536 nan 8.290 nan 0.000 0.538 92 D N -0.206 120.273 120.400 0.132 0.000 2.106 92 D HA -0.217 4.422 4.640 -0.001 0.000 0.191 92 D C 1.988 178.341 176.300 0.088 0.000 0.997 92 D CA 1.055 55.110 54.000 0.092 0.000 0.834 92 D CB -0.430 40.412 40.800 0.071 0.000 0.956 92 D HN 0.323 nan 8.370 nan 0.000 0.448 93 Y N 0.949 121.264 120.300 0.024 0.000 2.053 93 Y HA -0.283 4.266 4.550 -0.001 0.000 0.277 93 Y C 2.450 178.344 175.900 -0.010 0.000 1.159 93 Y CA 2.858 60.959 58.100 0.002 0.000 1.125 93 Y CB -0.826 37.631 38.460 -0.005 0.000 0.969 93 Y HN -0.016 nan 8.280 nan 0.000 0.492 94 T N 0.300 114.900 114.554 0.077 0.000 2.759 94 T HA -0.209 4.140 4.350 -0.001 0.000 0.269 94 T C 1.587 176.193 174.700 -0.157 0.000 1.042 94 T CA 1.842 63.908 62.100 -0.056 0.000 1.140 94 T CB -0.273 68.618 68.868 0.038 0.000 0.864 94 T HN 0.499 nan 8.240 nan 0.000 0.455 95 E N 0.738 120.890 120.200 -0.080 0.000 2.072 95 E HA -0.053 4.296 4.350 -0.001 0.000 0.190 95 E C 2.408 178.941 176.600 -0.112 0.000 0.982 95 E CA 0.788 57.136 56.400 -0.086 0.000 0.803 95 E CB -0.002 29.689 29.700 -0.015 0.000 0.755 95 E HN 0.418 nan 8.360 nan 0.000 0.453 96 K N 0.490 120.812 120.400 -0.129 0.000 2.097 96 K HA -0.162 4.157 4.320 -0.001 0.000 0.206 96 K C 2.240 178.719 176.600 -0.202 0.000 1.049 96 K CA 0.764 56.963 56.287 -0.147 0.000 0.933 96 K CB -0.157 32.255 32.500 -0.148 0.000 0.717 96 K HN 0.048 nan 8.250 nan 0.000 0.442 97 L N 0.926 121.956 121.223 -0.321 0.000 1.988 97 L HA -0.162 4.178 4.340 -0.001 0.000 0.207 97 L C 2.148 178.926 176.870 -0.153 0.000 1.071 97 L CA 1.383 56.035 54.840 -0.313 0.000 0.744 97 L CB -0.300 41.462 42.059 -0.494 0.000 0.893 97 L HN -0.125 nan 8.230 nan 0.000 0.433 98 V N 0.026 119.859 119.914 -0.135 0.000 2.343 98 V HA -0.212 3.907 4.120 -0.001 0.000 0.247 98 V C 2.613 178.641 176.094 -0.109 0.000 1.051 98 V CA 1.761 63.988 62.300 -0.121 0.000 1.036 98 V CB -1.664 30.064 31.823 -0.159 0.000 0.654 98 V HN 0.650 nan 8.190 nan 0.000 0.451 99 G N -1.023 107.715 108.800 -0.103 0.000 2.469 99 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.219 99 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.219 99 G C 1.936 176.800 174.900 -0.061 0.000 1.150 99 G CA 1.441 46.496 45.100 -0.076 0.000 0.763 99 G HN 0.493 nan 8.290 nan 0.000 0.561 100 S N -0.171 115.489 115.700 -0.066 0.000 2.355 100 S HA 0.035 4.505 4.470 -0.001 0.000 0.222 100 S C 2.456 177.044 174.600 -0.021 0.000 1.031 100 S CA 0.958 59.133 58.200 -0.042 0.000 0.993 100 S CB -0.272 62.901 63.200 -0.046 0.000 0.859 100 S HN 0.328 nan 8.310 nan 0.000 0.453 101 L N 0.622 121.830 121.223 -0.024 0.000 2.083 101 L HA -0.069 4.271 4.340 -0.001 0.000 0.209 101 L C 1.890 178.755 176.870 -0.007 0.000 1.083 101 L CA 0.768 55.610 54.840 0.003 0.000 0.752 101 L CB -0.343 41.703 42.059 -0.022 0.000 0.899 101 L HN 0.311 nan 8.230 nan 0.000 0.433 102 L N -1.029 120.171 121.223 -0.039 0.000 2.558 102 L HA 0.133 4.472 4.340 -0.001 0.000 0.225 102 L C 1.649 178.507 176.870 -0.019 0.000 1.128 102 L CA 0.804 55.624 54.840 -0.034 0.000 0.868 102 L CB -0.649 41.374 42.059 -0.059 0.000 1.006 102 L HN 0.104 nan 8.230 nan 0.000 0.454 103 G N -0.477 108.312 108.800 -0.018 0.000 2.992 103 G HA2 0.134 4.093 3.960 -0.001 0.000 0.201 103 G HA3 0.134 4.093 3.960 -0.001 0.000 0.201 103 G C -1.164 173.734 174.900 -0.003 0.000 2.057 103 G CA 0.297 45.390 45.100 -0.013 0.000 0.800 103 G HN 0.121 nan 8.290 nan 0.000 0.700 104 P HA -0.043 nan 4.420 nan 0.000 0.217 104 P C 1.615 178.922 177.300 0.013 0.000 1.148 104 P CA 1.923 65.025 63.100 0.003 0.000 0.828 104 P CB -0.268 31.432 31.700 0.000 0.000 0.783 105 G N -0.621 108.190 108.800 0.018 0.000 2.939 105 G HA2 0.144 4.104 3.960 -0.001 0.000 0.210 105 G HA3 0.144 4.104 3.960 -0.001 0.000 0.210 105 G C 1.662 176.592 174.900 0.050 0.000 1.160 105 G CA 0.560 45.682 45.100 0.037 0.000 0.770 105 G HN 0.314 nan 8.290 nan 0.000 0.543 106 A N 2.035 124.878 122.820 0.037 0.000 1.892 106 A HA -0.023 4.297 4.320 -0.001 0.000 0.218 106 A C 0.650 178.270 177.584 0.060 0.000 1.188 106 A CA 1.872 53.938 52.037 0.049 0.000 0.631 106 A CB -1.184 17.834 19.000 0.029 0.000 0.822 106 A HN 0.339 nan 8.150 nan 0.000 0.447 107 P HA -0.107 nan 4.420 nan 0.000 0.216 107 P C 1.694 179.027 177.300 0.055 0.000 1.150 107 P CA 1.846 64.971 63.100 0.041 0.000 0.843 107 P CB -0.082 31.629 31.700 0.018 0.000 0.787 108 S N -1.068 114.666 115.700 0.057 0.000 2.371 108 S HA -0.083 4.386 4.470 -0.001 0.000 0.224 108 S C 1.983 176.656 174.600 0.123 0.000 1.029 108 S CA 1.035 59.272 58.200 0.062 0.000 0.978 108 S CB -1.102 62.126 63.200 0.047 0.000 0.833 108 S HN -0.034 nan 8.310 nan 0.000 0.466 109 V N 1.919 121.927 119.914 0.157 0.000 2.307 109 V HA -0.172 3.948 4.120 -0.001 0.000 0.245 109 V C 2.493 178.746 176.094 0.264 0.000 1.045 109 V CA 1.849 64.316 62.300 0.278 0.000 1.024 109 V CB -0.613 31.378 31.823 0.280 0.000 0.651 109 V HN 0.519 nan 8.190 nan 0.000 0.449 110 E N -0.098 120.202 120.200 0.166 0.000 2.070 110 E HA -0.293 4.057 4.350 -0.001 0.000 0.197 110 E C 2.204 178.862 176.600 0.095 0.000 1.004 110 E CA 1.682 58.153 56.400 0.119 0.000 0.805 110 E CB -0.163 29.587 29.700 0.084 0.000 0.744 110 E HN 0.403 nan 8.360 nan 0.000 0.451 111 L N 0.320 121.593 121.223 0.083 0.000 2.042 111 L HA -0.159 4.181 4.340 -0.001 0.000 0.210 111 L C 2.176 179.047 176.870 0.002 0.000 1.076 111 L CA 1.704 56.562 54.840 0.029 0.000 0.749 111 L CB -0.709 41.328 42.059 -0.036 0.000 0.893 111 L HN 0.267 nan 8.230 nan 0.000 0.432 112 F N -0.205 119.689 119.950 -0.092 0.000 2.234 112 F HA -0.184 4.342 4.527 -0.000 0.000 0.299 112 F C 2.557 178.267 175.800 -0.149 0.000 1.087 112 F CA 1.727 59.650 58.000 -0.128 0.000 1.340 112 F CB -0.672 38.285 39.000 -0.072 0.000 1.031 112 F HN 0.311 nan 8.300 nan 0.000 0.500 113 T N -2.704 111.755 114.554 -0.158 0.000 2.777 113 T HA -0.147 4.203 4.350 -0.001 0.000 0.266 113 T C 2.232 176.811 174.700 -0.203 0.000 1.040 113 T CA 1.509 63.438 62.100 -0.285 0.000 1.141 113 T CB -0.953 67.856 68.868 -0.098 0.000 0.868 113 T HN 0.233 nan 8.240 nan 0.000 0.444 114 S N 2.298 117.958 115.700 -0.068 0.000 2.359 114 S HA 0.131 4.601 4.470 -0.001 0.000 0.223 114 S C 1.661 176.277 174.600 0.027 0.000 1.039 114 S CA 0.831 59.038 58.200 0.011 0.000 1.042 114 S CB -1.023 62.266 63.200 0.149 0.000 0.915 114 S HN 0.973 nan 8.310 nan 0.000 0.439 120 G N 3.251 112.024 108.800 -0.045 0.000 2.341 120 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.292 120 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.292 120 G C 0.567 175.450 174.900 -0.028 0.000 1.021 120 G CA 1.007 46.084 45.100 -0.038 0.000 0.905 120 G HN 0.897 nan 8.290 nan 0.000 0.508 121 R N -2.454 118.029 120.500 -0.028 0.000 4.000 121 R HA -0.184 4.156 4.340 -0.001 0.000 0.362 121 R C 0.806 177.097 176.300 -0.015 0.000 1.183 121 R CA 1.717 57.804 56.100 -0.021 0.000 1.011 121 R CB -0.986 29.302 30.300 -0.019 0.000 1.501 121 R HN 0.714 nan 8.270 nan 0.000 0.553 122 R N 0.321 120.813 120.500 -0.013 0.000 2.248 122 R HA 0.177 4.516 4.340 -0.001 0.000 0.328 122 R C 1.286 177.586 176.300 -0.000 0.000 1.067 122 R CA -0.080 56.017 56.100 -0.004 0.000 0.924 122 R CB 0.846 31.146 30.300 -0.000 0.000 1.013 122 R HN 0.018 nan 8.270 nan 0.000 0.454 123 S N 3.058 118.758 115.700 0.001 0.000 2.387 123 S HA -0.235 4.234 4.470 -0.001 0.000 0.230 123 S C 1.445 176.052 174.600 0.012 0.000 1.035 123 S CA 2.010 60.213 58.200 0.004 0.000 1.014 123 S CB -0.014 63.188 63.200 0.003 0.000 0.836 123 S HN 0.693 nan 8.310 nan 0.000 0.466 124 E N 0.861 121.071 120.200 0.017 0.000 2.110 124 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 124 E C 1.690 178.311 176.600 0.036 0.000 0.988 124 E CA 0.901 57.318 56.400 0.028 0.000 0.804 124 E CB -0.335 29.386 29.700 0.034 0.000 0.745 124 E HN 0.280 nan 8.360 nan 0.000 0.458 125 L N 0.875 122.116 121.223 0.029 0.000 2.049 125 L HA 0.022 4.362 4.340 -0.001 0.000 0.203 125 L C 2.661 179.541 176.870 0.016 0.000 1.074 125 L CA 1.641 56.498 54.840 0.029 0.000 0.749 125 L CB -0.986 41.086 42.059 0.022 0.000 0.907 125 L HN 0.091 nan 8.230 nan 0.000 0.439 126 R N -0.041 120.459 120.500 0.001 0.000 2.096 126 R HA -0.206 4.133 4.340 -0.001 0.000 0.240 126 R C 1.865 178.169 176.300 0.008 0.000 1.139 126 R CA 1.952 58.047 56.100 -0.008 0.000 0.952 126 R CB -0.252 30.040 30.300 -0.013 0.000 0.854 126 R HN 0.317 nan 8.270 nan 0.000 0.436 127 D N 0.515 120.925 120.400 0.015 0.000 2.149 127 D HA -0.158 4.481 4.640 -0.001 0.000 0.198 127 D C 1.985 178.306 176.300 0.035 0.000 0.990 127 D CA 1.139 55.151 54.000 0.021 0.000 0.839 127 D CB -0.137 40.675 40.800 0.020 0.000 0.948 127 D HN 0.316 nan 8.370 nan 0.000 0.460 128 L N 0.398 121.649 121.223 0.047 0.000 2.046 128 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 128 L C 2.412 179.340 176.870 0.096 0.000 1.077 128 L CA 0.589 55.471 54.840 0.069 0.000 0.747 128 L CB -0.256 41.853 42.059 0.084 0.000 0.896 128 L HN 0.056 nan 8.230 nan 0.000 0.432 129 I N 0.120 120.742 120.570 0.086 0.000 2.252 129 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 129 I C 2.805 178.996 176.117 0.123 0.000 1.102 129 I CA 2.204 63.578 61.300 0.123 0.000 1.385 129 I CB -1.312 36.670 38.000 -0.030 0.000 1.064 129 I HN 0.454 nan 8.210 nan 0.000 0.414 130 T N -1.919 112.668 114.554 0.055 0.000 2.857 130 T HA -0.112 4.237 4.350 -0.001 0.000 0.266 130 T C 1.555 176.276 174.700 0.035 0.000 1.048 130 T CA 1.005 63.125 62.100 0.034 0.000 1.139 130 T CB -0.327 68.544 68.868 0.005 0.000 0.874 130 T HN 0.123 nan 8.240 nan 0.000 0.455 131 D N 1.628 122.050 120.400 0.036 0.000 2.116 131 D HA -0.083 4.557 4.640 -0.001 0.000 0.193 131 D C 2.352 178.664 176.300 0.020 0.000 0.998 131 D CA 1.835 55.851 54.000 0.026 0.000 0.836 131 D CB -0.861 39.955 40.800 0.026 0.000 0.951 131 D HN 0.445 nan 8.370 nan 0.000 0.449 132 T N 1.076 115.651 114.554 0.035 0.000 2.708 132 T HA -0.068 4.282 4.350 -0.001 0.000 0.266 132 T C 2.242 176.915 174.700 -0.044 0.000 1.037 132 T CA 0.544 62.625 62.100 -0.031 0.000 1.146 132 T CB -0.318 68.531 68.868 -0.032 0.000 0.865 132 T HN 0.121 nan 8.240 nan 0.000 0.435 133 L N 0.369 121.644 121.223 0.086 0.000 2.083 133 L HA -0.070 4.269 4.340 -0.001 0.000 0.209 133 L C 2.918 179.846 176.870 0.096 0.000 1.083 133 L CA 1.271 56.184 54.840 0.123 0.000 0.752 133 L CB -0.458 41.681 42.059 0.134 0.000 0.899 133 L HN 0.163 nan 8.230 nan 0.000 0.433 134 R N -0.416 120.101 120.500 0.029 0.000 2.081 134 R HA -0.151 4.188 4.340 -0.001 0.000 0.235 134 R C 2.253 178.586 176.300 0.055 0.000 1.131 134 R CA 1.957 58.073 56.100 0.027 0.000 0.960 134 R CB -0.225 30.080 30.300 0.009 0.000 0.856 134 R HN 0.270 nan 8.270 nan 0.000 0.436 135 T N 1.688 116.251 114.554 0.014 0.000 2.652 135 T HA -0.164 4.185 4.350 -0.001 0.000 0.267 135 T C 1.836 176.531 174.700 -0.008 0.000 1.039 135 T CA 1.543 63.642 62.100 -0.002 0.000 1.153 135 T CB -0.221 68.625 68.868 -0.036 0.000 0.863 135 T HN 0.168 nan 8.240 nan 0.000 0.428 136 L N -0.163 120.996 121.223 -0.107 0.000 2.012 136 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 136 L C 2.621 179.477 176.870 -0.022 0.000 1.073 136 L CA 1.736 56.420 54.840 -0.260 0.000 0.748 136 L CB -0.619 40.879 42.059 -0.935 0.000 0.891 136 L HN 0.354 nan 8.230 nan 0.000 0.431 137 H N -1.212 117.825 119.070 -0.055 0.000 2.357 137 H HA -0.102 4.453 4.556 -0.001 0.000 0.301 137 H C 2.555 177.987 175.328 0.173 0.000 1.082 137 H CA 1.580 57.734 56.048 0.177 0.000 1.342 137 H CB -0.054 29.788 29.762 0.134 0.000 1.389 137 H HN 0.186 nan 8.280 nan 0.000 0.511 138 S N -0.360 115.470 115.700 0.217 0.000 2.368 138 S HA -0.135 4.334 4.470 -0.001 0.000 0.224 138 S C 2.283 176.954 174.600 0.118 0.000 1.029 138 S CA 1.232 59.516 58.200 0.139 0.000 0.988 138 S CB -0.119 63.134 63.200 0.089 0.000 0.838 138 S HN 0.384 nan 8.310 nan 0.000 0.462 139 S N 1.301 117.072 115.700 0.119 0.000 2.402 139 S HA -0.033 4.437 4.470 -0.001 0.000 0.229 139 S C 2.181 176.852 174.600 0.119 0.000 1.021 139 S CA 1.003 59.266 58.200 0.105 0.000 0.974 139 S CB -0.816 62.445 63.200 0.101 0.000 0.800 139 S HN 0.643 nan 8.310 nan 0.000 0.484 140 G N 1.496 110.415 108.800 0.199 0.000 2.418 140 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.217 140 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.217 140 G C 1.267 176.190 174.900 0.039 0.000 1.158 140 G CA 0.679 45.849 45.100 0.117 0.000 0.771 140 G HN 0.509 nan 8.290 nan 0.000 0.545 141 E N -0.152 120.106 120.200 0.096 0.000 2.031 141 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 141 E C 2.777 179.392 176.600 0.025 0.000 0.994 141 E CA 1.212 57.650 56.400 0.063 0.000 0.800 141 E CB -0.227 29.524 29.700 0.084 0.000 0.752 141 E HN 0.250 nan 8.360 nan 0.000 0.447 142 V N 1.370 121.302 119.914 0.031 0.000 2.282 142 V HA -0.322 3.798 4.120 -0.001 0.000 0.249 142 V C 2.296 178.381 176.094 -0.016 0.000 1.057 142 V CA 2.006 64.312 62.300 0.011 0.000 1.032 142 V CB -0.778 31.058 31.823 0.022 0.000 0.645 142 V HN 0.358 nan 8.190 nan 0.000 0.447 143 A N -0.788 122.022 122.820 -0.016 0.000 1.930 143 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 143 A C 2.238 179.749 177.584 -0.121 0.000 1.175 143 A CA 1.599 53.607 52.037 -0.049 0.000 0.627 143 A CB -0.468 18.540 19.000 0.013 0.000 0.815 143 A HN 0.478 nan 8.150 nan 0.000 0.443 144 L N -0.334 120.831 121.223 -0.097 0.000 1.989 144 L HA -0.197 4.142 4.340 -0.001 0.000 0.211 144 L C 2.423 179.251 176.870 -0.070 0.000 1.071 144 L CA 1.116 55.903 54.840 -0.090 0.000 0.749 144 L CB -0.328 41.703 42.059 -0.048 0.000 0.890 144 L HN 0.308 nan 8.230 nan 0.000 0.431 145 I N -0.300 120.241 120.570 -0.047 0.000 2.226 145 I HA -0.273 3.896 4.170 -0.001 0.000 0.245 145 I C 2.663 178.745 176.117 -0.058 0.000 1.100 145 I CA 1.514 62.791 61.300 -0.038 0.000 1.374 145 I CB -1.180 36.806 38.000 -0.024 0.000 1.057 145 I HN 0.288 nan 8.210 nan 0.000 0.413 146 R N -0.142 120.311 120.500 -0.079 0.000 2.096 146 R HA -0.122 4.218 4.340 -0.001 0.000 0.235 146 R C 2.236 178.439 176.300 -0.161 0.000 1.127 146 R CA 1.783 57.824 56.100 -0.099 0.000 0.968 146 R CB -0.506 29.742 30.300 -0.088 0.000 0.861 146 R HN 0.351 nan 8.270 nan 0.000 0.440 147 T N 1.451 115.848 114.554 -0.261 0.000 2.708 147 T HA -0.038 4.312 4.350 -0.001 0.000 0.266 147 T C 1.152 175.747 174.700 -0.175 0.000 1.037 147 T CA 0.855 62.729 62.100 -0.377 0.000 1.146 147 T CB -0.024 68.429 68.868 -0.693 0.000 0.865 147 T HN 0.020 nan 8.240 nan 0.000 0.435 151 T N -1.774 112.803 114.554 0.038 0.000 3.055 151 T HA 0.162 4.512 4.350 -0.001 0.000 0.265 151 T C 1.497 176.257 174.700 0.100 0.000 1.111 151 T CA 1.307 63.447 62.100 0.066 0.000 1.118 151 T CB 0.040 68.963 68.868 0.092 0.000 0.909 151 T HN 0.581 nan 8.240 nan 0.000 0.501 152 G N 0.337 109.188 108.800 0.084 0.000 2.175 152 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.265 152 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.265 152 G C -0.174 174.796 174.900 0.116 0.000 0.979 152 G CA 0.287 45.430 45.100 0.072 0.000 0.663 152 G HN 0.749 nan 8.290 nan 0.000 0.533 153 W N 1.211 122.498 121.300 -0.022 0.000 2.351 153 W HA 0.677 5.336 4.660 -0.001 0.000 0.311 153 W C 0.237 176.747 176.519 -0.016 0.000 1.168 153 W CA -0.778 56.556 57.345 -0.019 0.000 1.200 153 W CB 0.892 30.339 29.460 -0.021 0.000 1.221 153 W HN 0.127 nan 8.180 nan 0.000 0.519 154 Q N 5.371 124.643 119.800 -0.881 0.000 2.316 154 Q HA 0.353 4.693 4.340 -0.001 0.000 0.264 154 Q C -0.410 174.773 176.000 -1.362 0.000 0.987 154 Q CA -0.831 54.501 55.803 -0.785 0.000 0.852 154 Q CB 1.419 29.884 28.738 -0.454 0.000 1.287 154 Q HN 0.569 nan 8.270 nan 0.000 0.448 155 L N 2.857 123.556 121.223 -0.874 0.000 2.499 155 L HA -0.000 4.339 4.340 -0.001 0.000 0.281 155 L C 1.646 178.250 176.870 -0.443 0.000 1.234 155 L CA -0.113 54.331 54.840 -0.661 0.000 0.839 155 L CB 0.315 42.261 42.059 -0.189 0.000 1.104 155 L HN 0.587 nan 8.230 nan 0.000 0.500 156 R N 1.584 121.951 120.500 -0.222 0.000 2.093 156 R HA 0.173 4.513 4.340 -0.001 0.000 0.224 156 R C 0.373 176.640 176.300 -0.054 0.000 1.101 156 R CA 0.846 56.885 56.100 -0.102 0.000 0.979 156 R CB -0.522 29.792 30.300 0.024 0.000 0.877 156 R HN 0.716 nan 8.270 nan 0.000 0.441 157 A N 0.048 122.857 122.820 -0.019 0.000 2.312 157 A HA 0.672 4.992 4.320 -0.001 0.000 0.310 157 A C 0.027 177.604 177.584 -0.012 0.000 1.139 157 A CA -0.202 51.833 52.037 -0.004 0.000 0.886 157 A CB 0.283 19.301 19.000 0.031 0.000 1.350 157 A HN 0.207 nan 8.150 nan 0.000 0.479 158 G N -0.634 108.168 108.800 0.003 0.000 2.287 158 G HA2 0.246 4.206 3.960 -0.001 0.000 0.235 158 G HA3 0.246 4.206 3.960 -0.001 0.000 0.235 158 G C 0.725 175.641 174.900 0.026 0.000 1.258 158 G CA 0.352 45.457 45.100 0.009 0.000 0.884 158 G HN 0.817 nan 8.290 nan 0.000 0.518 159 I N 1.125 121.707 120.570 0.019 0.000 2.399 159 I HA -0.193 3.977 4.170 -0.001 0.000 0.254 159 I C 2.403 178.567 176.117 0.078 0.000 1.146 159 I CA 2.043 63.365 61.300 0.038 0.000 1.412 159 I CB -0.134 37.879 38.000 0.023 0.000 1.076 159 I HN 0.714 nan 8.210 nan 0.000 0.432 160 D N -0.743 119.707 120.400 0.084 0.000 2.194 160 D HA -0.106 4.534 4.640 -0.001 0.000 0.204 160 D C 2.031 178.423 176.300 0.154 0.000 0.964 160 D CA 1.124 55.198 54.000 0.123 0.000 0.846 160 D CB -0.798 40.058 40.800 0.093 0.000 0.962 160 D HN 0.310 nan 8.370 nan 0.000 0.490 161 V N 1.271 121.254 119.914 0.116 0.000 2.488 161 V HA -0.136 3.984 4.120 -0.001 0.000 0.246 161 V C 2.537 178.716 176.094 0.142 0.000 1.046 161 V CA 1.357 63.730 62.300 0.121 0.000 1.053 161 V CB -0.278 31.595 31.823 0.083 0.000 0.679 161 V HN 0.086 nan 8.190 nan 0.000 0.458 162 E N -0.021 120.253 120.200 0.123 0.000 2.106 162 E HA -0.176 4.174 4.350 -0.001 0.000 0.192 162 E C 2.451 179.149 176.600 0.164 0.000 0.984 162 E CA 1.498 57.975 56.400 0.129 0.000 0.806 162 E CB -0.383 29.377 29.700 0.100 0.000 0.750 162 E HN 0.516 nan 8.360 nan 0.000 0.458 163 S N 0.463 116.278 115.700 0.192 0.000 2.383 163 S HA -0.115 4.354 4.470 -0.001 0.000 0.227 163 S C 1.802 176.625 174.600 0.370 0.000 1.026 163 S CA 1.070 59.420 58.200 0.249 0.000 0.981 163 S CB 0.079 63.450 63.200 0.285 0.000 0.818 163 S HN 0.138 nan 8.310 nan 0.000 0.472 164 K N 0.696 121.352 120.400 0.426 0.000 2.148 164 K HA 0.067 4.387 4.320 -0.001 0.000 0.204 164 K C 2.290 179.081 176.600 0.318 0.000 1.050 164 K CA 1.067 57.650 56.287 0.492 0.000 0.942 164 K CB -0.267 32.450 32.500 0.362 0.000 0.724 164 K HN 0.406 nan 8.250 nan 0.000 0.446 165 A N 0.826 123.775 122.820 0.215 0.000 1.968 165 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 165 A C 1.921 179.544 177.584 0.064 0.000 1.169 165 A CA 0.833 52.951 52.037 0.135 0.000 0.638 165 A CB -0.521 18.550 19.000 0.119 0.000 0.812 165 A HN 0.342 nan 8.150 nan 0.000 0.446 166 F N -0.774 119.122 119.950 -0.089 0.000 2.075 166 F HA -0.151 4.376 4.527 -0.000 0.000 0.297 166 F C 1.975 177.527 175.800 -0.413 0.000 1.113 166 F CA 1.776 59.592 58.000 -0.306 0.000 1.218 166 F CB -0.516 38.206 39.000 -0.463 0.000 0.984 166 F HN 0.367 nan 8.300 nan 0.000 0.472 167 W N 0.445 121.632 121.300 -0.188 0.000 2.381 167 W HA -0.113 4.547 4.660 -0.001 0.000 0.301 167 W C 2.783 179.092 176.519 -0.351 0.000 1.205 167 W CA 1.333 58.403 57.345 -0.458 0.000 1.285 167 W CB -0.853 28.399 29.460 -0.347 0.000 1.133 167 W HN -0.107 nan 8.180 nan 0.000 0.521 168 S N 0.560 116.386 115.700 0.210 0.000 2.365 168 S HA -0.267 4.202 4.470 -0.001 0.000 0.225 168 S C 2.002 176.623 174.600 0.036 0.000 1.039 168 S CA 1.601 59.930 58.200 0.216 0.000 1.033 168 S CB -1.035 62.283 63.200 0.197 0.000 0.887 168 S HN 0.304 nan 8.310 nan 0.000 0.447 169 A N 2.094 124.844 122.820 -0.116 0.000 1.865 169 A HA -0.106 4.214 4.320 -0.001 0.000 0.217 169 A C 2.060 179.484 177.584 -0.267 0.000 1.191 169 A CA 1.422 53.345 52.037 -0.190 0.000 0.623 169 A CB -0.753 18.097 19.000 -0.250 0.000 0.826 169 A HN 0.395 nan 8.150 nan 0.000 0.444 170 I N -1.052 119.198 120.570 -0.533 0.000 2.163 170 I HA -0.225 3.945 4.170 -0.001 0.000 0.243 170 I C 2.390 178.378 176.117 -0.216 0.000 1.085 170 I CA 1.513 62.490 61.300 -0.538 0.000 1.347 170 I CB -1.706 35.744 38.000 -0.917 0.000 1.044 170 I HN 0.293 nan 8.210 nan 0.000 0.408 171 F N 1.150 121.124 119.950 0.040 0.000 2.171 171 F HA -0.083 4.443 4.527 -0.001 0.000 0.300 171 F C 2.659 178.475 175.800 0.027 0.000 1.090 171 F CA 1.223 59.272 58.000 0.082 0.000 1.293 171 F CB -1.640 37.439 39.000 0.131 0.000 1.013 171 F HN 0.085 nan 8.300 nan 0.000 0.486 172 G N -0.536 108.366 108.800 0.171 0.000 2.448 172 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.218 172 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.218 172 G C 1.742 176.663 174.900 0.035 0.000 1.135 172 G CA 0.444 45.596 45.100 0.087 0.000 0.784 172 G HN 0.333 nan 8.290 nan 0.000 0.543 173 L N -0.128 121.093 121.223 -0.003 0.000 2.202 173 L HA 0.075 4.414 4.340 -0.001 0.000 0.205 173 L C 2.852 179.719 176.870 -0.005 0.000 1.083 173 L CA 0.112 54.934 54.840 -0.029 0.000 0.790 173 L CB -0.137 41.869 42.059 -0.089 0.000 0.942 173 L HN 0.044 nan 8.230 nan 0.000 0.452 174 V N 1.071 120.997 119.914 0.021 0.000 2.427 174 V HA -0.265 3.855 4.120 -0.001 0.000 0.248 174 V C 2.339 178.467 176.094 0.056 0.000 1.051 174 V CA 1.990 64.316 62.300 0.044 0.000 1.048 174 V CB -0.301 31.578 31.823 0.094 0.000 0.666 174 V HN 0.479 nan 8.190 nan 0.000 0.456 175 I N -1.333 119.280 120.570 0.072 0.000 2.286 175 I HA -0.274 3.895 4.170 -0.001 0.000 0.248 175 I C 2.355 178.492 176.117 0.033 0.000 1.115 175 I CA 1.684 63.017 61.300 0.056 0.000 1.392 175 I CB -0.651 37.383 38.000 0.056 0.000 1.065 175 I HN 0.284 nan 8.210 nan 0.000 0.418 176 Q N 1.593 121.408 119.800 0.025 0.000 2.050 176 Q HA -0.146 4.194 4.340 -0.001 0.000 0.202 176 Q C 2.185 178.191 176.000 0.011 0.000 0.980 176 Q CA 1.592 57.403 55.803 0.014 0.000 0.840 176 Q CB -0.206 28.536 28.738 0.007 0.000 0.898 176 Q HN 0.545 nan 8.270 nan 0.000 0.424 177 K N 0.223 120.628 120.400 0.009 0.000 2.152 177 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 177 K C 2.031 178.637 176.600 0.010 0.000 1.048 177 K CA 1.336 57.625 56.287 0.005 0.000 0.933 177 K CB -0.611 31.890 32.500 0.001 0.000 0.721 177 K HN 0.222 nan 8.250 nan 0.000 0.447 178 T N 1.139 115.704 114.554 0.017 0.000 2.822 178 T HA -0.107 4.242 4.350 -0.001 0.000 0.270 178 T C 1.037 175.747 174.700 0.016 0.000 1.064 178 T CA 1.446 63.558 62.100 0.020 0.000 1.131 178 T CB -0.051 68.834 68.868 0.028 0.000 0.858 178 T HN 0.440 nan 8.240 nan 0.000 0.483 188 L N 4.198 125.397 121.223 -0.040 0.000 2.179 188 L HA 0.325 4.665 4.340 -0.001 0.000 0.208 188 L C 2.445 179.279 176.870 -0.061 0.000 1.096 188 L CA 1.684 56.490 54.840 -0.057 0.000 0.779 188 L CB -0.537 41.492 42.059 -0.050 0.000 0.922 188 L HN 0.875 nan 8.230 nan 0.000 0.443 189 E N -0.103 120.075 120.200 -0.037 0.000 2.077 189 E HA -0.271 4.079 4.350 -0.001 0.000 0.193 189 E C 2.049 178.633 176.600 -0.028 0.000 0.989 189 E CA 1.314 57.700 56.400 -0.022 0.000 0.800 189 E CB 0.119 29.816 29.700 -0.004 0.000 0.746 189 E HN 0.468 nan 8.360 nan 0.000 0.452 190 E N -0.535 119.647 120.200 -0.031 0.000 2.106 190 E HA -0.161 4.189 4.350 -0.001 0.000 0.192 190 E C 1.774 178.338 176.600 -0.060 0.000 0.984 190 E CA 0.998 57.379 56.400 -0.032 0.000 0.806 190 E CB -0.039 29.645 29.700 -0.027 0.000 0.750 190 E HN 0.342 nan 8.360 nan 0.000 0.458 191 A N 0.007 122.776 122.820 -0.085 0.000 1.872 191 A HA -0.112 4.207 4.320 -0.001 0.000 0.214 191 A C 2.379 179.851 177.584 -0.186 0.000 1.187 191 A CA 1.157 53.119 52.037 -0.125 0.000 0.614 191 A CB -0.579 18.347 19.000 -0.124 0.000 0.826 191 A HN 0.164 nan 8.150 nan 0.000 0.442 192 V N 0.126 119.913 119.914 -0.212 0.000 2.295 192 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 192 V C 3.055 178.900 176.094 -0.414 0.000 1.049 192 V CA 1.975 64.042 62.300 -0.390 0.000 1.024 192 V CB -1.316 30.301 31.823 -0.343 0.000 0.648 192 V HN 0.599 nan 8.190 nan 0.000 0.447 193 A N -0.315 122.428 122.820 -0.129 0.000 1.978 193 A HA -0.165 4.155 4.320 -0.001 0.000 0.220 193 A C 2.394 179.981 177.584 0.005 0.000 1.170 193 A CA 2.001 54.058 52.037 0.033 0.000 0.636 193 A CB -0.660 18.379 19.000 0.065 0.000 0.810 193 A HN 0.352 nan 8.150 nan 0.000 0.448 194 V N 0.467 120.344 119.914 -0.062 0.000 2.343 194 V HA -0.253 3.867 4.120 -0.001 0.000 0.247 194 V C 2.434 178.493 176.094 -0.059 0.000 1.051 194 V CA 1.834 64.102 62.300 -0.053 0.000 1.036 194 V CB -0.587 31.188 31.823 -0.080 0.000 0.654 194 V HN 0.528 nan 8.190 nan 0.000 0.451 195 I N -0.788 119.693 120.570 -0.148 0.000 2.193 195 I HA -0.144 4.026 4.170 -0.001 0.000 0.240 195 I C 2.444 178.557 176.117 -0.006 0.000 1.084 195 I CA 1.638 62.862 61.300 -0.126 0.000 1.365 195 I CB -1.381 36.480 38.000 -0.232 0.000 1.064 195 I HN 0.215 nan 8.210 nan 0.000 0.410 196 F N 1.711 121.664 119.950 0.005 0.000 2.085 196 F HA -0.272 4.255 4.527 -0.001 0.000 0.299 196 F C 2.719 178.518 175.800 -0.002 0.000 1.096 196 F CA 1.401 59.394 58.000 -0.011 0.000 1.227 196 F CB -1.590 37.390 39.000 -0.034 0.000 0.983 196 F HN 0.080 nan 8.300 nan 0.000 0.482 197 A N 0.137 123.068 122.820 0.186 0.000 1.873 197 A HA -0.182 4.138 4.320 -0.001 0.000 0.215 197 A C 2.133 179.780 177.584 0.104 0.000 1.186 197 A CA 1.750 53.856 52.037 0.115 0.000 0.616 197 A CB -0.876 18.171 19.000 0.077 0.000 0.823 197 A HN 0.352 nan 8.150 nan 0.000 0.442 198 N N -0.337 118.416 118.700 0.088 0.000 2.272 198 N HA -0.098 4.642 4.740 -0.001 0.000 0.185 198 N C 1.055 176.639 175.510 0.122 0.000 1.014 198 N CA 1.135 54.236 53.050 0.086 0.000 0.870 198 N CB -0.318 38.202 38.487 0.056 0.000 0.975 198 N HN 0.368 nan 8.380 nan 0.000 0.433 199 L N 0.231 121.549 121.223 0.160 0.000 2.585 199 L HA 0.152 4.492 4.340 -0.001 0.000 0.226 199 L C -0.033 177.003 176.870 0.277 0.000 1.113 199 L CA 0.204 55.177 54.840 0.222 0.000 0.876 199 L CB -0.290 41.917 42.059 0.246 0.000 1.072 199 L HN -0.059 nan 8.230 nan 0.000 0.468 200 Q N 0.037 119.954 119.800 0.195 0.000 2.416 200 Q HA -0.217 4.123 4.340 -0.001 0.000 0.319 200 Q C -0.366 175.687 176.000 0.088 0.000 1.318 200 Q CA 0.883 56.783 55.803 0.163 0.000 0.915 200 Q CB -1.999 26.860 28.738 0.202 0.000 1.184 200 Q HN 0.404 nan 8.270 nan 0.000 0.444 201 I N 1.279 121.804 120.570 -0.074 0.000 2.379 201 I HA 0.189 4.358 4.170 -0.001 0.000 0.290 201 I C -1.739 174.060 176.117 -0.529 0.000 1.063 201 I CA -2.093 58.877 61.300 -0.551 0.000 1.351 201 I CB 0.577 38.339 38.000 -0.396 0.000 1.410 201 I HN 0.001 nan 8.210 nan 0.000 0.505 202 P HA -0.029 nan 4.420 nan 0.000 0.267 202 P C 0.649 177.698 177.300 -0.418 0.000 1.200 202 P CA -0.071 62.787 63.100 -0.402 0.000 0.772 202 P CB 0.718 32.203 31.700 -0.359 0.000 0.855 203 E N 2.128 122.142 120.200 -0.311 0.000 2.136 203 E HA -0.284 4.065 4.350 -0.001 0.000 0.208 203 E C 1.560 178.003 176.600 -0.262 0.000 1.035 203 E CA 2.871 59.097 56.400 -0.291 0.000 0.838 203 E CB -1.009 28.575 29.700 -0.193 0.000 0.748 203 E HN 0.600 nan 8.360 nan 0.000 0.459 204 T N -2.538 111.885 114.554 -0.218 0.000 2.904 204 T HA -0.061 4.288 4.350 -0.001 0.000 0.267 204 T C 1.981 176.568 174.700 -0.189 0.000 1.059 204 T CA 1.172 63.171 62.100 -0.167 0.000 1.137 204 T CB -0.575 68.224 68.868 -0.115 0.000 0.879 204 T HN 0.030 nan 8.240 nan 0.000 0.467 205 V N 2.158 121.898 119.914 -0.290 0.000 2.295 205 V HA -0.167 3.953 4.120 -0.001 0.000 0.246 205 V C 2.972 178.907 176.094 -0.265 0.000 1.049 205 V CA 1.972 64.078 62.300 -0.324 0.000 1.024 205 V CB -0.750 30.682 31.823 -0.651 0.000 0.648 205 V HN 0.465 nan 8.190 nan 0.000 0.447 206 R N 0.601 120.901 120.500 -0.333 0.000 2.117 206 R HA -0.195 4.144 4.340 -0.001 0.000 0.243 206 R C 1.919 178.125 176.300 -0.157 0.000 1.143 206 R CA 2.064 57.990 56.100 -0.288 0.000 0.968 206 R CB -0.501 29.501 30.300 -0.495 0.000 0.863 206 R HN 0.640 nan 8.270 nan 0.000 0.444 207 N N -0.572 118.038 118.700 -0.150 0.000 2.424 207 N HA -0.020 4.720 4.740 -0.001 0.000 0.178 207 N C -0.347 175.124 175.510 -0.065 0.000 1.060 207 N CA 0.295 53.290 53.050 -0.092 0.000 0.901 207 N CB 0.397 38.829 38.487 -0.091 0.000 0.979 207 N HN 0.045 nan 8.380 nan 0.000 0.451 208 T N 0.994 115.504 114.554 -0.073 0.000 2.902 208 T HA 0.068 4.418 4.350 -0.001 0.000 0.301 208 T C 0.459 175.141 174.700 -0.029 0.000 1.012 208 T CA -0.005 62.067 62.100 -0.047 0.000 1.151 208 T CB 0.870 69.712 68.868 -0.044 0.000 0.946 208 T HN -0.012 nan 8.240 nan 0.000 0.542 209 S N 2.537 118.226 115.700 -0.019 0.000 2.576 209 S HA 0.370 4.840 4.470 -0.001 0.000 0.272 209 S C 0.345 174.938 174.600 -0.012 0.000 1.352 209 S CA -0.538 57.656 58.200 -0.010 0.000 1.021 209 S CB 0.376 63.571 63.200 -0.007 0.000 0.887 209 S HN 0.549 nan 8.310 nan 0.000 0.542 210 I N 0.000 120.565 120.570 -0.009 0.000 2.984 210 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 210 I CA 0.000 61.287 61.300 -0.022 0.000 1.566 210 I CB 0.000 37.986 38.000 -0.022 0.000 1.214 210 I HN 0.000 nan 8.210 nan 0.000 0.494