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_V 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 0.000 175.642 175.800 -0.263 0.000 0.967 8 F CA 0.000 57.969 58.000 -0.052 0.000 1.383 8 F CB 0.000 39.013 39.000 0.021 0.000 1.145 9 F N 2.913 122.939 119.950 0.128 0.000 2.397 9 F HA 0.732 5.259 4.527 -0.001 0.000 0.331 9 F C 0.391 176.296 175.800 0.174 0.000 1.090 9 F CA -0.547 57.468 58.000 0.025 0.000 1.065 9 F CB 1.900 40.770 39.000 -0.217 0.000 1.184 9 F HN 0.618 nan 8.300 nan 0.000 0.499 10 K N -0.114 120.476 120.400 0.318 0.000 2.395 10 K HA 0.434 4.753 4.320 -0.001 0.000 0.245 10 K C -0.807 175.923 176.600 0.217 0.000 1.017 10 K CA -0.844 55.588 56.287 0.241 0.000 0.852 10 K CB 1.840 34.453 32.500 0.188 0.000 1.311 10 K HN 0.574 nan 8.250 nan 0.000 0.452 11 T N 2.011 116.666 114.554 0.168 0.000 2.849 11 T HA -0.099 4.250 4.350 -0.001 0.000 0.289 11 T C -0.021 174.778 174.700 0.166 0.000 1.010 11 T CA 0.420 62.630 62.100 0.182 0.000 1.161 11 T CB -0.354 68.584 68.868 0.117 0.000 0.989 11 T HN 0.313 nan 8.240 nan 0.000 0.523 12 F N 3.252 123.287 119.950 0.141 0.000 2.623 12 F HA 0.018 4.544 4.527 -0.001 0.000 0.383 12 F C 0.918 176.716 175.800 -0.004 0.000 1.077 12 F CA -0.374 57.707 58.000 0.135 0.000 1.268 12 F CB 0.219 39.358 39.000 0.231 0.000 1.053 12 F HN 0.560 nan 8.300 nan 0.000 0.571 13 E N 7.369 127.148 120.200 -0.701 0.000 1.856 13 E HA 0.063 4.412 4.350 -0.001 0.000 0.263 13 E C -1.023 175.162 176.600 -0.692 0.000 1.137 13 E CA -0.359 55.626 56.400 -0.693 0.000 1.007 13 E CB -0.117 29.287 29.700 -0.494 0.000 1.117 13 E HN 0.516 nan 8.360 nan 0.000 0.438 14 W N 3.476 124.671 121.300 -0.175 0.000 2.158 14 W HA 0.299 4.958 4.660 -0.001 0.000 0.339 14 W C -2.205 174.321 176.519 0.011 0.000 1.294 14 W CA -2.609 54.770 57.345 0.057 0.000 1.231 14 W CB -0.376 29.221 29.460 0.228 0.000 1.143 14 W HN 0.171 nan 8.180 nan 0.000 0.571 15 P HA 0.081 nan 4.420 nan 0.000 0.275 15 P C 0.353 177.843 177.300 0.317 0.000 1.227 15 P CA -0.134 63.088 63.100 0.203 0.000 0.781 15 P CB 1.614 33.417 31.700 0.172 0.000 0.906 16 S N 1.387 117.216 115.700 0.215 0.000 2.382 16 S HA -0.130 4.339 4.470 -0.001 0.000 0.228 16 S C 1.034 175.736 174.600 0.171 0.000 1.027 16 S CA 1.098 59.435 58.200 0.227 0.000 0.991 16 S CB -0.277 63.003 63.200 0.134 0.000 0.823 16 S HN 0.530 nan 8.310 nan 0.000 0.469 17 K N 2.340 122.818 120.400 0.129 0.000 2.292 17 K HA 0.426 4.745 4.320 -0.001 0.000 0.290 17 K C -0.202 176.467 176.600 0.115 0.000 1.083 17 K CA -0.383 55.965 56.287 0.103 0.000 0.918 17 K CB 0.329 32.877 32.500 0.079 0.000 1.089 17 K HN 0.208 nan 8.250 nan 0.000 0.473 18 A N 3.484 126.365 122.820 0.101 0.000 2.520 18 A HA 0.277 4.597 4.320 -0.001 0.000 0.235 18 A C 0.212 177.844 177.584 0.081 0.000 1.065 18 A CA 0.160 52.252 52.037 0.092 0.000 0.764 18 A CB 0.147 19.178 19.000 0.052 0.000 1.002 18 A HN 0.916 nan 8.150 nan 0.000 0.502 19 A N 1.922 124.793 122.820 0.085 0.000 2.561 19 A HA 0.458 4.778 4.320 -0.001 0.000 0.234 19 A C 1.115 178.721 177.584 0.038 0.000 1.055 19 A CA 0.375 52.449 52.037 0.063 0.000 0.756 19 A CB -0.528 18.494 19.000 0.037 0.000 0.986 19 A HN 1.974 nan 8.150 nan 0.000 0.505 20 G N 0.447 109.269 108.800 0.036 0.000 2.554 20 G HA2 0.316 4.275 3.960 -0.001 0.000 0.238 20 G HA3 0.316 4.275 3.960 -0.001 0.000 0.238 20 G C 0.944 175.849 174.900 0.009 0.000 1.259 20 G CA -0.277 44.839 45.100 0.026 0.000 0.843 20 G HN 0.783 nan 8.290 nan 0.000 0.582 21 L N 0.585 121.814 121.223 0.010 0.000 2.081 21 L HA -0.172 4.168 4.340 -0.001 0.000 0.212 21 L C 2.767 179.636 176.870 -0.002 0.000 1.080 21 L CA 1.583 56.426 54.840 0.005 0.000 0.754 21 L CB -0.365 41.700 42.059 0.010 0.000 0.893 21 L HN 0.539 nan 8.230 nan 0.000 0.433 22 E N 0.039 120.240 120.200 0.001 0.000 2.072 22 E HA -0.195 4.155 4.350 -0.001 0.000 0.190 22 E C 1.954 178.545 176.600 -0.015 0.000 0.982 22 E CA 0.834 57.234 56.400 0.000 0.000 0.803 22 E CB -0.251 29.454 29.700 0.009 0.000 0.755 22 E HN 0.234 nan 8.360 nan 0.000 0.453 23 L N 0.648 121.852 121.223 -0.031 0.000 2.109 23 L HA -0.116 4.223 4.340 -0.001 0.000 0.207 23 L C 2.186 178.974 176.870 -0.137 0.000 1.086 23 L CA 1.599 56.385 54.840 -0.090 0.000 0.760 23 L CB -0.435 41.558 42.059 -0.110 0.000 0.910 23 L HN 0.021 nan 8.230 nan 0.000 0.437 24 Q N 0.132 119.879 119.800 -0.088 0.000 2.061 24 Q HA -0.265 4.074 4.340 -0.001 0.000 0.204 24 Q C 2.189 178.133 176.000 -0.093 0.000 0.984 24 Q CA 2.331 58.084 55.803 -0.084 0.000 0.846 24 Q CB -0.592 28.125 28.738 -0.036 0.000 0.902 24 Q HN 0.672 nan 8.270 nan 0.000 0.421 25 N N -0.383 118.282 118.700 -0.058 0.000 2.043 25 N HA -0.205 4.534 4.740 -0.001 0.000 0.193 25 N C 1.529 176.997 175.510 -0.069 0.000 1.037 25 N CA 1.649 54.671 53.050 -0.046 0.000 0.851 25 N CB -0.032 38.451 38.487 -0.007 0.000 1.027 25 N HN 0.399 nan 8.380 nan 0.000 0.422 26 E N 0.421 120.597 120.200 -0.040 0.000 2.070 26 E HA -0.165 4.184 4.350 -0.001 0.000 0.197 26 E C 2.135 178.695 176.600 -0.066 0.000 1.004 26 E CA 1.145 57.567 56.400 0.037 0.000 0.805 26 E CB -0.033 29.759 29.700 0.153 0.000 0.744 26 E HN 0.461 nan 8.360 nan 0.000 0.451 27 I N 0.835 121.220 120.570 -0.308 0.000 2.406 27 I HA -0.198 3.971 4.170 -0.001 0.000 0.249 27 I C 2.251 178.120 176.117 -0.413 0.000 1.122 27 I CA 0.867 61.814 61.300 -0.588 0.000 1.431 27 I CB -0.149 37.427 38.000 -0.708 0.000 1.087 27 I HN 0.102 nan 8.210 nan 0.000 0.424 28 E N 0.484 120.501 120.200 -0.305 0.000 2.038 28 E HA -0.267 4.082 4.350 -0.001 0.000 0.195 28 E C 2.220 178.334 176.600 -0.810 0.000 1.000 28 E CA 1.155 57.279 56.400 -0.460 0.000 0.803 28 E CB -0.059 29.429 29.700 -0.354 0.000 0.750 28 E HN 0.422 nan 8.360 nan 0.000 0.448 29 Q N -0.041 119.498 119.800 -0.435 0.000 2.124 29 Q HA -0.171 4.169 4.340 -0.001 0.000 0.202 29 Q C 2.033 177.984 176.000 -0.082 0.000 0.977 29 Q CA 0.996 56.672 55.803 -0.213 0.000 0.850 29 Q CB -0.500 28.232 28.738 -0.009 0.000 0.901 29 Q HN 0.311 nan 8.270 nan 0.000 0.429 30 F N 0.571 120.391 119.950 -0.217 0.000 2.091 30 F HA -0.305 4.222 4.527 -0.001 0.000 0.299 30 F C 1.862 177.591 175.800 -0.118 0.000 1.103 30 F CA 1.459 59.355 58.000 -0.174 0.000 1.228 30 F CB -0.384 38.409 39.000 -0.345 0.000 0.984 30 F HN 0.007 nan 8.300 nan 0.000 0.477 31 Y N -0.709 119.508 120.300 -0.138 0.000 2.242 31 Y HA -0.214 4.335 4.550 -0.001 0.000 0.291 31 Y C 2.375 178.283 175.900 0.014 0.000 1.137 31 Y CA 1.301 59.326 58.100 -0.124 0.000 1.181 31 Y CB -1.349 37.099 38.460 -0.020 0.000 0.989 31 Y HN 0.131 nan 8.280 nan 0.000 0.527 32 Y N -0.260 120.105 120.300 0.107 0.000 2.242 32 Y HA -0.151 4.399 4.550 -0.001 0.000 0.291 32 Y C 2.380 178.275 175.900 -0.009 0.000 1.137 32 Y CA 0.669 58.800 58.100 0.052 0.000 1.181 32 Y CB -1.021 37.472 38.460 0.054 0.000 0.989 32 Y HN 0.065 nan 8.280 nan 0.000 0.527 33 R N 0.044 120.600 120.500 0.094 0.000 2.075 33 R HA -0.135 4.204 4.340 -0.001 0.000 0.232 33 R C 2.209 178.468 176.300 -0.068 0.000 1.126 33 R CA 1.260 57.357 56.100 -0.005 0.000 0.963 33 R CB -0.326 29.953 30.300 -0.035 0.000 0.858 33 R HN 0.366 nan 8.270 nan 0.000 0.435 34 E N 0.771 120.869 120.200 -0.169 0.000 2.110 34 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 34 E C 1.851 178.405 176.600 -0.076 0.000 0.988 34 E CA 1.179 57.507 56.400 -0.120 0.000 0.804 34 E CB 0.038 29.617 29.700 -0.201 0.000 0.745 34 E HN 0.369 nan 8.360 nan 0.000 0.458 35 A N 0.851 123.639 122.820 -0.053 0.000 1.898 35 A HA -0.168 4.152 4.320 -0.001 0.000 0.216 35 A C 2.119 179.666 177.584 -0.063 0.000 1.181 35 A CA 0.966 52.939 52.037 -0.106 0.000 0.620 35 A CB -0.350 18.686 19.000 0.059 0.000 0.819 35 A HN 0.193 nan 8.150 nan 0.000 0.442 36 Q N -0.119 119.688 119.800 0.011 0.000 2.096 36 Q HA -0.131 4.209 4.340 -0.001 0.000 0.204 36 Q C 2.169 178.192 176.000 0.037 0.000 0.982 36 Q CA 1.381 57.221 55.803 0.061 0.000 0.850 36 Q CB -0.474 28.265 28.738 0.002 0.000 0.901 36 Q HN 0.740 nan 8.270 nan 0.000 0.422 37 L N -0.103 121.099 121.223 -0.036 0.000 2.046 37 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 37 L C 2.415 179.167 176.870 -0.197 0.000 1.077 37 L CA 0.882 55.684 54.840 -0.064 0.000 0.747 37 L CB -0.476 41.594 42.059 0.020 0.000 0.896 37 L HN 0.186 nan 8.230 nan 0.000 0.432 38 L N -0.700 120.344 121.223 -0.298 0.000 2.072 38 L HA -0.151 4.189 4.340 -0.001 0.000 0.205 38 L C 1.944 178.655 176.870 -0.265 0.000 1.079 38 L CA 0.870 55.447 54.840 -0.440 0.000 0.752 38 L CB -0.481 41.145 42.059 -0.723 0.000 0.906 38 L HN 0.231 nan 8.230 nan 0.000 0.436 39 D N -1.389 118.925 120.400 -0.144 0.000 2.347 39 D HA -0.086 4.554 4.640 -0.001 0.000 0.215 39 D C 1.397 177.524 176.300 -0.288 0.000 0.976 39 D CA 0.994 54.929 54.000 -0.109 0.000 0.884 39 D CB 0.040 40.825 40.800 -0.025 0.000 0.915 39 D HN 0.447 nan 8.370 nan 0.000 0.526 40 H N -0.216 118.758 119.070 -0.159 0.000 2.581 40 H HA 0.303 4.859 4.556 -0.001 0.000 0.275 40 H C 0.258 175.438 175.328 -0.246 0.000 1.126 40 H CA -0.108 55.849 56.048 -0.152 0.000 1.097 40 H CB 0.865 30.564 29.762 -0.106 0.000 1.626 40 H HN -0.016 nan 8.280 nan 0.000 0.565 41 R N -0.351 119.921 120.500 -0.379 0.000 3.989 41 R HA -0.152 4.187 4.340 -0.001 0.000 0.377 41 R C 0.521 176.371 176.300 -0.751 0.000 1.158 41 R CA 0.564 56.172 56.100 -0.822 0.000 1.035 41 R CB -1.850 28.212 30.300 -0.397 0.000 1.557 41 R HN 0.263 nan 8.270 nan 0.000 0.551 42 A N 0.580 123.161 122.820 -0.398 0.000 3.052 42 A HA 0.161 4.480 4.320 -0.001 0.000 0.266 42 A C 0.838 178.355 177.584 -0.111 0.000 1.855 42 A CA 0.051 51.981 52.037 -0.178 0.000 1.473 42 A CB -0.697 18.261 19.000 -0.071 0.000 1.038 42 A HN 0.442 nan 8.150 nan 0.000 0.619 43 Y N -0.172 120.131 120.300 0.004 0.000 2.200 43 Y HA -0.190 4.359 4.550 -0.001 0.000 0.290 43 Y C 2.429 178.377 175.900 0.081 0.000 1.137 43 Y CA 1.624 59.716 58.100 -0.013 0.000 1.163 43 Y CB 0.058 38.462 38.460 -0.093 0.000 0.988 43 Y HN 0.600 nan 8.280 nan 0.000 0.518 44 E N 0.308 120.624 120.200 0.192 0.000 2.106 44 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 44 E C 2.238 178.939 176.600 0.169 0.000 0.984 44 E CA 1.078 57.573 56.400 0.160 0.000 0.806 44 E CB -0.239 29.516 29.700 0.091 0.000 0.750 44 E HN 0.368 nan 8.360 nan 0.000 0.458 45 A N -0.434 122.460 122.820 0.124 0.000 1.969 45 A HA -0.147 4.173 4.320 -0.001 0.000 0.218 45 A C 1.960 179.613 177.584 0.115 0.000 1.169 45 A CA 1.265 53.358 52.037 0.092 0.000 0.635 45 A CB -0.917 18.116 19.000 0.054 0.000 0.810 45 A HN 0.590 nan 8.150 nan 0.000 0.445 46 W N -0.640 120.645 121.300 -0.025 0.000 2.441 46 W HA -0.085 4.575 4.660 -0.001 0.000 0.302 46 W C 1.720 178.239 176.519 0.000 0.000 1.191 46 W CA 1.470 58.786 57.345 -0.049 0.000 1.327 46 W CB -0.520 28.872 29.460 -0.113 0.000 1.128 46 W HN 0.316 nan 8.180 nan 0.000 0.522 47 F N 1.800 121.701 119.950 -0.081 0.000 2.236 47 F HA -0.188 4.339 4.527 -0.001 0.000 0.302 47 F C 2.151 177.815 175.800 -0.226 0.000 1.073 47 F CA 2.179 60.005 58.000 -0.291 0.000 1.336 47 F CB -0.863 38.067 39.000 -0.117 0.000 1.040 47 F HN -0.045 nan 8.300 nan 0.000 0.507 48 A N 0.271 122.998 122.820 -0.156 0.000 2.076 48 A HA -0.137 4.182 4.320 -0.001 0.000 0.220 48 A C 2.214 179.661 177.584 -0.229 0.000 1.160 48 A CA 1.641 53.579 52.037 -0.165 0.000 0.653 48 A CB -1.085 17.899 19.000 -0.026 0.000 0.801 48 A HN 0.514 nan 8.150 nan 0.000 0.455 49 L N -0.639 120.404 121.223 -0.301 0.000 2.313 49 L HA 0.057 4.397 4.340 -0.001 0.000 0.214 49 L C 0.280 176.995 176.870 -0.258 0.000 1.119 49 L CA 0.004 54.708 54.840 -0.227 0.000 0.809 49 L CB -0.393 41.525 42.059 -0.235 0.000 0.933 49 L HN 0.267 nan 8.230 nan 0.000 0.449 50 L N 1.170 122.129 121.223 -0.440 0.000 2.325 50 L HA 0.117 4.457 4.340 -0.001 0.000 0.284 50 L C -0.081 176.694 176.870 -0.158 0.000 1.089 50 L CA -0.434 54.218 54.840 -0.313 0.000 0.836 50 L CB 0.211 42.008 42.059 -0.437 0.000 1.184 50 L HN 0.046 nan 8.230 nan 0.000 0.444 51 D N 3.172 123.523 120.400 -0.082 0.000 2.378 51 D HA -0.007 4.632 4.640 -0.001 0.000 0.238 51 D C 1.057 177.291 176.300 -0.111 0.000 1.180 51 D CA -0.136 53.807 54.000 -0.095 0.000 0.895 51 D CB 1.069 41.837 40.800 -0.054 0.000 1.192 51 D HN 0.329 nan 8.370 nan 0.000 0.438 52 K N 0.858 121.103 120.400 -0.258 0.000 2.147 52 K HA -0.126 4.194 4.320 -0.001 0.000 0.205 52 K C 0.927 177.467 176.600 -0.099 0.000 1.049 52 K CA 1.030 57.089 56.287 -0.381 0.000 0.936 52 K CB -0.148 32.153 32.500 -0.333 0.000 0.722 52 K HN 0.504 nan 8.250 nan 0.000 0.446 53 D N 0.387 120.765 120.400 -0.037 0.000 2.328 53 D HA -0.046 4.593 4.640 -0.001 0.000 0.226 53 D C 0.742 177.098 176.300 0.093 0.000 1.066 53 D CA -0.440 53.574 54.000 0.024 0.000 0.861 53 D CB -0.705 40.097 40.800 0.004 0.000 0.912 53 D HN -0.009 nan 8.370 nan 0.000 0.521 54 I N 1.854 122.498 120.570 0.123 0.000 2.906 54 I HA -0.094 4.075 4.170 -0.001 0.000 0.302 54 I C -0.215 176.070 176.117 0.281 0.000 1.220 54 I CA 0.462 61.875 61.300 0.187 0.000 1.441 54 I CB 0.009 38.118 38.000 0.182 0.000 1.336 54 I HN 0.139 nan 8.210 nan 0.000 0.565 55 H N 7.584 126.756 119.070 0.169 0.000 2.646 55 H HA 0.245 4.801 4.556 -0.001 0.000 0.328 55 H C -1.843 173.652 175.328 0.277 0.000 0.998 55 H CA -0.924 55.240 56.048 0.192 0.000 1.225 55 H CB 0.801 30.628 29.762 0.108 0.000 1.457 55 H HN 0.687 nan 8.280 nan 0.000 0.505 56 Y N 6.794 127.124 120.300 0.049 0.000 2.402 56 Y HA 0.269 4.818 4.550 -0.001 0.000 0.332 56 Y C -1.815 174.142 175.900 0.095 0.000 0.960 56 Y CA -0.899 57.245 58.100 0.073 0.000 1.228 56 Y CB 0.499 39.056 38.460 0.161 0.000 1.120 56 Y HN 0.519 nan 8.280 nan 0.000 0.491 57 F N 8.005 127.772 119.950 -0.305 0.000 2.507 57 F HA 0.510 5.036 4.527 -0.001 0.000 0.328 57 F C -1.342 174.406 175.800 -0.086 0.000 1.136 57 F CA -1.592 56.306 58.000 -0.171 0.000 0.930 57 F CB 1.574 40.380 39.000 -0.324 0.000 1.166 57 F HN 0.509 nan 8.300 nan 0.000 0.436 58 M N 10.293 129.777 119.600 -0.194 0.000 2.016 58 M HA 0.437 4.916 4.480 -0.001 0.000 0.315 58 M C -2.689 173.313 176.300 -0.496 0.000 0.930 58 M CA -2.015 53.096 55.300 -0.315 0.000 0.899 58 M CB 1.028 33.647 32.600 0.031 0.000 1.401 58 M HN 0.233 nan 8.290 nan 0.000 0.386 59 P HA 0.094 nan 4.420 nan 0.000 0.272 59 P C -0.882 176.298 177.300 -0.200 0.000 1.230 59 P CA -0.099 62.682 63.100 -0.531 0.000 0.788 59 P CB 0.677 32.172 31.700 -0.342 0.000 0.949 60 L N 1.249 122.359 121.223 -0.189 0.000 2.436 60 L HA 0.430 4.769 4.340 -0.001 0.000 0.265 60 L C 1.211 178.047 176.870 -0.057 0.000 1.168 60 L CA -0.232 54.489 54.840 -0.198 0.000 0.815 60 L CB 0.096 42.026 42.059 -0.213 0.000 1.109 60 L HN 0.398 nan 8.230 nan 0.000 0.462 61 R N 0.509 120.964 120.500 -0.076 0.000 2.628 61 R HA 0.561 4.900 4.340 -0.001 0.000 0.288 61 R C -1.073 175.145 176.300 -0.137 0.000 0.980 61 R CA -0.386 55.575 56.100 -0.232 0.000 0.891 61 R CB 2.008 32.136 30.300 -0.287 0.000 1.188 61 R HN 0.830 nan 8.270 nan 0.000 0.450 62 T N -0.062 114.398 114.554 -0.156 0.000 2.907 62 T HA 0.414 4.764 4.350 -0.001 0.000 0.292 62 T C -0.498 174.158 174.700 -0.074 0.000 1.043 62 T CA -1.098 60.954 62.100 -0.080 0.000 1.003 62 T CB 1.424 70.264 68.868 -0.047 0.000 1.084 62 T HN 0.436 nan 8.240 nan 0.000 0.483 63 N N 2.880 121.554 118.700 -0.044 0.000 2.405 63 N HA 0.249 4.989 4.740 -0.001 0.000 0.260 63 N C -0.410 175.087 175.510 -0.022 0.000 1.152 63 N CA -0.342 52.689 53.050 -0.032 0.000 0.948 63 N CB 0.491 38.965 38.487 -0.022 0.000 1.111 63 N HN 0.396 nan 8.380 nan 0.000 0.485 64 R N 1.665 122.154 120.500 -0.020 0.000 2.750 64 R HA 0.435 4.774 4.340 -0.001 0.000 0.281 64 R C 0.468 176.765 176.300 -0.004 0.000 0.972 64 R CA -0.857 55.237 56.100 -0.008 0.000 0.912 64 R CB 1.210 31.507 30.300 -0.004 0.000 1.187 64 R HN 0.358 nan 8.270 nan 0.000 0.464 65 M N 2.120 121.719 119.600 -0.001 0.000 2.245 65 M HA 0.035 4.514 4.480 -0.001 0.000 0.312 65 M C 1.934 178.235 176.300 0.002 0.000 1.070 65 M CA 0.371 55.671 55.300 0.000 0.000 1.162 65 M CB -0.149 32.451 32.600 0.000 0.000 1.448 65 M HN 0.593 nan 8.290 nan 0.000 0.446 66 I N 0.985 121.557 120.570 0.002 0.000 2.264 66 I HA -0.299 3.871 4.170 -0.001 0.000 0.248 66 I C 2.299 178.415 176.117 -0.001 0.000 1.111 66 I CA 1.121 62.423 61.300 0.003 0.000 1.382 66 I CB -0.402 37.600 38.000 0.003 0.000 1.060 66 I HN 0.607 nan 8.210 nan 0.000 0.418 67 R N 1.077 121.576 120.500 -0.003 0.000 2.159 67 R HA -0.137 4.203 4.340 -0.001 0.000 0.237 67 R C 0.720 177.017 176.300 -0.005 0.000 1.131 67 R CA 1.135 57.231 56.100 -0.006 0.000 0.982 67 R CB -0.449 29.849 30.300 -0.004 0.000 0.868 67 R HN 0.526 nan 8.270 nan 0.000 0.453 68 E N -0.925 119.276 120.200 0.002 0.000 2.989 68 E HA 0.147 4.497 4.350 -0.001 0.000 0.207 68 E C 0.973 177.584 176.600 0.018 0.000 0.989 68 E CA -0.236 56.169 56.400 0.008 0.000 1.186 68 E CB 0.992 30.698 29.700 0.011 0.000 1.141 68 E HN 0.265 nan 8.360 nan 0.000 0.454 69 G N 1.620 110.429 108.800 0.016 0.000 2.509 69 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.218 69 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.218 69 G C 1.406 176.350 174.900 0.073 0.000 1.124 69 G CA 0.423 45.544 45.100 0.035 0.000 0.776 69 G HN 0.298 nan 8.290 nan 0.000 0.547 70 E N 0.659 120.891 120.200 0.053 0.000 2.427 70 E HA -0.010 4.339 4.350 -0.001 0.000 0.196 70 E C 1.813 178.512 176.600 0.165 0.000 1.028 70 E CA 0.307 56.768 56.400 0.102 0.000 0.864 70 E CB -0.328 29.382 29.700 0.018 0.000 0.813 70 E HN 0.474 nan 8.360 nan 0.000 0.514 71 L N 0.812 122.101 121.223 0.110 0.000 2.628 71 L HA 0.185 4.525 4.340 -0.001 0.000 0.229 71 L C 2.303 179.224 176.870 0.084 0.000 1.137 71 L CA -0.031 54.870 54.840 0.103 0.000 0.909 71 L CB -0.059 42.037 42.059 0.063 0.000 1.137 71 L HN 0.078 nan 8.230 nan 0.000 0.470 72 E N 0.690 120.939 120.200 0.082 0.000 2.070 72 E HA -0.188 4.161 4.350 -0.001 0.000 0.197 72 E C -0.097 176.412 176.600 -0.152 0.000 1.004 72 E CA 1.373 57.748 56.400 -0.042 0.000 0.805 72 E CB 0.156 29.831 29.700 -0.042 0.000 0.744 72 E HN 0.338 nan 8.360 nan 0.000 0.451 73 Y N 0.346 120.739 120.300 0.155 0.000 2.419 73 Y HA 0.162 4.712 4.550 -0.001 0.000 0.328 73 Y C 0.561 176.548 175.900 0.146 0.000 1.162 73 Y CA -0.786 57.414 58.100 0.167 0.000 1.174 73 Y CB 1.570 40.216 38.460 0.311 0.000 1.228 73 Y HN -0.050 nan 8.280 nan 0.000 0.473 74 S N 0.478 116.351 115.700 0.288 0.000 2.593 74 S HA 0.603 5.073 4.470 -0.001 0.000 0.269 74 S C 0.422 175.206 174.600 0.306 0.000 1.334 74 S CA -0.357 57.977 58.200 0.224 0.000 1.015 74 S CB 1.043 64.334 63.200 0.152 0.000 0.912 74 S HN 0.896 nan 8.310 nan 0.000 0.541 75 G N 0.157 109.095 108.800 0.231 0.000 2.606 75 G HA2 0.338 4.298 3.960 -0.001 0.000 0.262 75 G HA3 0.338 4.298 3.960 -0.001 0.000 0.262 75 G C 0.022 175.044 174.900 0.204 0.000 1.394 75 G CA -0.495 44.727 45.100 0.203 0.000 1.044 75 G HN 0.705 nan 8.290 nan 0.000 0.553 76 D N -0.231 120.218 120.400 0.082 0.000 2.162 76 D HA -0.065 4.574 4.640 -0.001 0.000 0.203 76 D C 2.087 178.407 176.300 0.033 0.000 0.967 76 D CA 0.831 54.832 54.000 0.002 0.000 0.840 76 D CB 0.157 40.923 40.800 -0.057 0.000 0.972 76 D HN 0.338 nan 8.370 nan 0.000 0.482 77 Q N 0.863 120.691 119.800 0.046 0.000 2.320 77 Q HA 0.086 4.425 4.340 -0.001 0.000 0.201 77 Q C -0.354 175.683 176.000 0.061 0.000 0.910 77 Q CA 0.328 56.157 55.803 0.042 0.000 0.946 77 Q CB 0.478 29.235 28.738 0.030 0.000 1.062 77 Q HN 0.264 nan 8.270 nan 0.000 0.503 78 D N 0.527 120.981 120.400 0.090 0.000 2.268 78 D HA 0.359 4.999 4.640 -0.001 0.000 0.249 78 D C 0.341 176.703 176.300 0.104 0.000 1.008 78 D CA -0.650 53.405 54.000 0.091 0.000 0.939 78 D CB 1.361 42.224 40.800 0.105 0.000 1.170 78 D HN -0.081 nan 8.370 nan 0.000 0.468 79 L N 0.460 121.725 121.223 0.069 0.000 2.479 79 L HA 0.420 4.759 4.340 -0.001 0.000 0.270 79 L C 0.651 177.548 176.870 0.044 0.000 1.236 79 L CA 0.317 55.191 54.840 0.057 0.000 0.823 79 L CB 0.253 42.323 42.059 0.018 0.000 1.098 79 L HN 0.485 nan 8.230 nan 0.000 0.500 80 A N -0.928 121.903 122.820 0.018 0.000 2.567 80 A HA 0.473 4.792 4.320 -0.001 0.000 0.289 80 A C 0.128 177.600 177.584 -0.185 0.000 1.177 80 A CA -0.587 51.401 52.037 -0.081 0.000 0.694 80 A CB 0.748 19.856 19.000 0.180 0.000 1.292 80 A HN 0.747 nan 8.150 nan 0.000 0.425 81 H N -0.796 118.218 119.070 -0.092 0.000 2.384 81 H HA 0.236 4.791 4.556 -0.001 0.000 0.300 81 H C -0.528 174.535 175.328 -0.441 0.000 1.057 81 H CA 1.319 57.196 56.048 -0.284 0.000 1.370 81 H CB 0.065 29.614 29.762 -0.355 0.000 1.417 81 H HN 0.454 nan 8.280 nan 0.000 0.527 82 F N 0.462 120.523 119.950 0.185 0.000 2.556 82 F HA 0.296 4.822 4.527 -0.001 0.000 0.314 82 F C -0.599 175.404 175.800 0.337 0.000 1.106 82 F CA -0.991 57.163 58.000 0.258 0.000 0.911 82 F CB 2.591 41.805 39.000 0.356 0.000 1.190 82 F HN -0.183 nan 8.300 nan 0.000 0.448 83 D N 2.986 123.728 120.400 0.569 0.000 2.319 83 D HA 0.192 4.831 4.640 -0.001 0.000 0.237 83 D C -1.238 175.329 176.300 0.444 0.000 1.353 83 D CA -0.224 54.099 54.000 0.538 0.000 0.992 83 D CB 0.865 41.945 40.800 0.467 0.000 1.368 83 D HN 0.395 nan 8.370 nan 0.000 0.564 84 E N 1.121 121.607 120.200 0.477 0.000 2.288 84 E HA 0.493 4.842 4.350 -0.001 0.000 0.268 84 E C 0.209 177.037 176.600 0.380 0.000 0.885 84 E CA -0.705 55.926 56.400 0.384 0.000 0.767 84 E CB 1.931 31.827 29.700 0.327 0.000 1.220 84 E HN 0.454 nan 8.360 nan 0.000 0.427 85 T N -2.503 112.223 114.554 0.287 0.000 2.889 85 T HA 0.205 4.554 4.350 -0.001 0.000 0.278 85 T C 1.099 175.963 174.700 0.275 0.000 0.995 85 T CA -0.563 61.695 62.100 0.264 0.000 0.966 85 T CB 1.208 70.193 68.868 0.195 0.000 1.237 85 T HN 0.539 nan 8.240 nan 0.000 0.591 86 H N -0.113 119.066 119.070 0.182 0.000 2.387 86 H HA -0.061 4.495 4.556 -0.001 0.000 0.299 86 H C 1.889 177.401 175.328 0.307 0.000 1.090 86 H CA 2.233 58.417 56.048 0.226 0.000 1.332 86 H CB 0.160 29.993 29.762 0.118 0.000 1.386 86 H HN 0.859 nan 8.280 nan 0.000 0.516 87 E N -0.355 120.015 120.200 0.283 0.000 2.047 87 E HA -0.128 4.221 4.350 -0.001 0.000 0.191 87 E C 2.224 178.922 176.600 0.163 0.000 0.987 87 E CA 1.824 58.340 56.400 0.192 0.000 0.799 87 E CB 0.140 29.921 29.700 0.135 0.000 0.752 87 E HN 0.612 nan 8.360 nan 0.000 0.449 88 T N -1.134 113.517 114.554 0.163 0.000 2.904 88 T HA -0.096 4.253 4.350 -0.001 0.000 0.267 88 T C 1.906 176.680 174.700 0.123 0.000 1.059 88 T CA 0.662 62.848 62.100 0.143 0.000 1.137 88 T CB -0.037 68.928 68.868 0.161 0.000 0.879 88 T HN -0.007 nan 8.240 nan 0.000 0.467 89 M N 0.445 120.127 119.600 0.137 0.000 2.086 89 M HA 0.036 4.516 4.480 -0.001 0.000 0.261 89 M C 2.176 178.388 176.300 -0.147 0.000 1.067 89 M CA 1.388 56.742 55.300 0.089 0.000 1.116 89 M CB -1.351 31.375 32.600 0.211 0.000 1.348 89 M HN 0.407 nan 8.290 nan 0.000 0.407 90 Y N 0.979 121.040 120.300 -0.400 0.000 2.151 90 Y HA -0.236 4.313 4.550 -0.001 0.000 0.284 90 Y C 2.292 177.965 175.900 -0.378 0.000 1.166 90 Y CA 2.090 59.755 58.100 -0.726 0.000 1.163 90 Y CB -0.702 37.525 38.460 -0.387 0.000 0.974 90 Y HN 0.285 nan 8.280 nan 0.000 0.511 91 G N -0.181 108.628 108.800 0.015 0.000 2.440 91 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.218 91 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.218 91 G C 1.676 176.518 174.900 -0.096 0.000 1.154 91 G CA 1.024 46.122 45.100 -0.004 0.000 0.767 91 G HN 0.407 nan 8.290 nan 0.000 0.552 92 R N -0.298 120.159 120.500 -0.071 0.000 2.115 92 R HA 0.077 4.416 4.340 -0.001 0.000 0.226 92 R C 2.397 178.644 176.300 -0.089 0.000 1.100 92 R CA 0.661 56.743 56.100 -0.029 0.000 0.980 92 R CB -0.241 30.119 30.300 0.100 0.000 0.875 92 R HN 0.265 nan 8.270 nan 0.000 0.445 93 I N 0.843 121.255 120.570 -0.263 0.000 2.315 93 I HA -0.203 3.966 4.170 -0.001 0.000 0.248 93 I C 2.396 178.284 176.117 -0.383 0.000 1.117 93 I CA 1.354 62.418 61.300 -0.394 0.000 1.404 93 I CB -0.806 36.775 38.000 -0.699 0.000 1.071 93 I HN 0.115 nan 8.210 nan 0.000 0.419 94 R N 1.390 121.634 120.500 -0.426 0.000 2.075 94 R HA -0.192 4.148 4.340 -0.001 0.000 0.232 94 R C 2.357 178.528 176.300 -0.215 0.000 1.126 94 R CA 1.602 57.506 56.100 -0.326 0.000 0.963 94 R CB -0.136 29.988 30.300 -0.293 0.000 0.858 94 R HN 0.299 nan 8.270 nan 0.000 0.435 95 K N -0.297 119.991 120.400 -0.187 0.000 2.026 95 K HA -0.098 4.221 4.320 -0.001 0.000 0.208 95 K C 1.834 178.317 176.600 -0.194 0.000 1.048 95 K CA 1.579 57.764 56.287 -0.170 0.000 0.929 95 K CB -0.304 32.117 32.500 -0.132 0.000 0.713 95 K HN 0.136 nan 8.250 nan 0.000 0.439 96 V N 1.597 121.382 119.914 -0.216 0.000 2.626 96 V HA -0.160 3.960 4.120 -0.001 0.000 0.252 96 V C 1.979 177.947 176.094 -0.210 0.000 1.067 96 V CA 2.368 64.506 62.300 -0.271 0.000 1.081 96 V CB -0.362 31.192 31.823 -0.449 0.000 0.686 96 V HN 0.802 nan 8.190 nan 0.000 0.468 97 T N -3.236 111.217 114.554 -0.168 0.000 3.060 97 T HA 0.113 4.463 4.350 -0.001 0.000 0.249 97 T C 1.105 175.752 174.700 -0.088 0.000 1.079 97 T CA 0.703 62.764 62.100 -0.065 0.000 1.013 97 T CB -0.052 68.790 68.868 -0.043 0.000 0.975 97 T HN 0.378 nan 8.240 nan 0.000 0.518 98 S N 0.955 116.571 115.700 -0.141 0.000 2.564 98 S HA 0.112 4.581 4.470 -0.001 0.000 0.278 98 S C 0.788 175.271 174.600 -0.195 0.000 1.333 98 S CA -0.539 57.563 58.200 -0.163 0.000 1.048 98 S CB 0.366 63.446 63.200 -0.199 0.000 0.900 98 S HN 0.247 nan 8.310 nan 0.000 0.505 99 D N 2.294 122.586 120.400 -0.180 0.000 2.269 99 D HA -0.052 4.587 4.640 -0.001 0.000 0.208 99 D C 1.587 177.634 176.300 -0.423 0.000 0.963 99 D CA 1.070 54.959 54.000 -0.185 0.000 0.864 99 D CB -0.047 40.703 40.800 -0.083 0.000 0.936 99 D HN 0.501 nan 8.370 nan 0.000 0.505 100 V N -1.957 117.606 119.914 -0.586 0.000 3.577 100 V HA 0.375 4.494 4.120 -0.001 0.000 0.294 100 V C 1.208 176.429 176.094 -1.455 0.000 1.317 100 V CA -0.056 61.520 62.300 -1.208 0.000 1.169 100 V CB -0.074 31.407 31.823 -0.570 0.000 1.011 100 V HN -0.021 nan 8.190 nan 0.000 0.426 101 G N 0.174 108.461 108.800 -0.853 0.000 3.064 101 G HA2 0.270 4.229 3.960 -0.001 0.000 0.286 101 G HA3 0.270 4.229 3.960 -0.001 0.000 0.286 101 G C 0.301 174.954 174.900 -0.412 0.000 0.834 101 G CA -0.541 44.214 45.100 -0.575 0.000 1.856 101 G HN 0.655 nan 8.290 nan 0.000 0.559 102 W N 1.832 123.124 121.300 -0.014 0.000 2.364 102 W HA -0.068 4.591 4.660 -0.001 0.000 0.281 102 W C 2.356 178.867 176.519 -0.013 0.000 1.219 102 W CA 0.520 57.859 57.345 -0.011 0.000 1.220 102 W CB -0.030 29.424 29.460 -0.009 0.000 1.127 102 W HN 0.520 nan 8.180 nan 0.000 0.556 103 A N 0.370 123.269 122.820 0.130 0.000 2.019 103 A HA -0.152 4.167 4.320 -0.001 0.000 0.219 103 A C 1.625 179.228 177.584 0.031 0.000 1.164 103 A CA 1.511 53.587 52.037 0.066 0.000 0.644 103 A CB -0.251 18.759 19.000 0.016 0.000 0.805 103 A HN 0.174 nan 8.150 nan 0.000 0.449 104 E N -0.725 119.478 120.200 0.005 0.000 2.887 104 E HA 0.141 4.490 4.350 -0.001 0.000 0.206 104 E C -1.001 175.616 176.600 0.027 0.000 0.983 104 E CA -0.109 56.294 56.400 0.006 0.000 1.141 104 E CB 0.167 29.847 29.700 -0.033 0.000 1.061 104 E HN 0.426 nan 8.360 nan 0.000 0.468 105 N N 1.511 120.246 118.700 0.058 0.000 2.653 105 N HA 0.223 4.963 4.740 -0.001 0.000 0.261 105 N C -2.944 172.659 175.510 0.155 0.000 1.216 105 N CA -1.534 51.565 53.050 0.082 0.000 0.784 105 N CB 1.301 39.805 38.487 0.029 0.000 1.327 105 N HN -0.232 nan 8.380 nan 0.000 0.539 106 P HA 0.181 nan 4.420 nan 0.000 0.265 106 P C -2.498 174.839 177.300 0.062 0.000 1.193 106 P CA -0.560 62.584 63.100 0.074 0.000 0.765 106 P CB 0.052 31.788 31.700 0.059 0.000 0.823 107 P HA -0.000 nan 4.420 nan 0.000 0.269 107 P C -0.304 177.025 177.300 0.048 0.000 1.215 107 P CA 0.196 63.334 63.100 0.062 0.000 0.780 107 P CB 0.562 32.303 31.700 0.068 0.000 0.898 108 S N 1.641 117.370 115.700 0.049 0.000 2.655 108 S HA 0.336 4.806 4.470 -0.001 0.000 0.265 108 S C 0.444 175.063 174.600 0.032 0.000 1.240 108 S CA -0.567 57.655 58.200 0.036 0.000 0.986 108 S CB 0.364 63.582 63.200 0.029 0.000 0.985 108 S HN 0.343 nan 8.310 nan 0.000 0.562 109 R N 0.852 121.370 120.500 0.031 0.000 2.494 109 R HA 0.565 4.904 4.340 -0.001 0.000 0.305 109 R C -0.542 175.793 176.300 0.059 0.000 0.959 109 R CA -0.473 55.643 56.100 0.026 0.000 0.864 109 R CB 1.722 32.041 30.300 0.031 0.000 1.159 109 R HN 0.790 nan 8.270 nan 0.000 0.446 110 T N -0.477 114.102 114.554 0.041 0.000 2.906 110 T HA 0.675 5.025 4.350 -0.001 0.000 0.295 110 T C -0.805 173.938 174.700 0.073 0.000 1.075 110 T CA -1.106 61.033 62.100 0.064 0.000 1.005 110 T CB 2.243 71.136 68.868 0.041 0.000 1.136 110 T HN 0.399 nan 8.240 nan 0.000 0.498 111 R N 0.482 121.029 120.500 0.079 0.000 2.515 111 R HA 0.476 4.815 4.340 -0.001 0.000 0.291 111 R C -1.897 174.422 176.300 0.031 0.000 1.046 111 R CA -0.526 55.623 56.100 0.082 0.000 0.914 111 R CB 0.560 30.880 30.300 0.033 0.000 1.191 111 R HN 0.883 nan 8.270 nan 0.000 0.435 112 H N 4.060 123.139 119.070 0.015 0.000 2.724 112 H HA 0.302 4.857 4.556 -0.001 0.000 0.278 112 H C -0.671 174.695 175.328 0.063 0.000 1.159 112 H CA -0.536 55.531 56.048 0.032 0.000 1.254 112 H CB 0.771 30.513 29.762 -0.034 0.000 1.412 112 H HN 0.272 nan 8.280 nan 0.000 0.488 113 L N 4.849 126.168 121.223 0.161 0.000 2.295 113 L HA 0.240 4.580 4.340 -0.001 0.000 0.288 113 L C -0.768 176.199 176.870 0.162 0.000 1.079 113 L CA -0.270 54.639 54.840 0.115 0.000 0.830 113 L CB 0.154 42.255 42.059 0.070 0.000 1.200 113 L HN 0.336 nan 8.230 nan 0.000 0.438 114 V N 4.935 124.951 119.914 0.169 0.000 2.407 114 V HA 0.634 4.753 4.120 -0.001 0.000 0.278 114 V C 0.289 176.508 176.094 0.210 0.000 1.037 114 V CA -0.069 62.358 62.300 0.213 0.000 0.900 114 V CB 1.101 33.096 31.823 0.287 0.000 0.983 114 V HN 0.883 nan 8.190 nan 0.000 0.459 115 S N 3.105 118.891 115.700 0.143 0.000 2.840 115 S HA 0.530 4.999 4.470 -0.001 0.000 0.307 115 S C -0.295 174.345 174.600 0.067 0.000 1.180 115 S CA -0.561 57.710 58.200 0.118 0.000 0.846 115 S CB 1.150 64.393 63.200 0.073 0.000 1.233 115 S HN 0.884 nan 8.310 nan 0.000 0.548 116 N N -0.108 118.618 118.700 0.044 0.000 2.740 116 N HA -0.125 4.614 4.740 -0.001 0.000 0.248 116 N C -0.830 174.675 175.510 -0.008 0.000 1.062 116 N CA 0.758 53.811 53.050 0.006 0.000 0.704 116 N CB -1.730 36.750 38.487 -0.012 0.000 0.968 116 N HN 0.307 nan 8.380 nan 0.000 0.547 117 V N 1.103 121.030 119.914 0.021 0.000 2.405 117 V HA 0.241 4.361 4.120 -0.001 0.000 0.264 117 V C 0.936 177.028 176.094 -0.004 0.000 1.048 117 V CA -0.009 62.305 62.300 0.024 0.000 0.966 117 V CB 0.415 32.289 31.823 0.085 0.000 1.015 117 V HN 0.192 nan 8.190 nan 0.000 0.477 118 I N 5.817 126.360 120.570 -0.045 0.000 2.382 118 I HA 0.410 4.579 4.170 -0.001 0.000 0.286 118 I C -0.422 175.734 176.117 0.065 0.000 1.002 118 I CA -0.632 60.677 61.300 0.014 0.000 1.135 118 I CB 1.932 39.966 38.000 0.057 0.000 1.288 118 I HN 0.261 nan 8.210 nan 0.000 0.448 119 V N 6.572 126.562 119.914 0.127 0.000 2.394 119 V HA 0.407 4.527 4.120 -0.001 0.000 0.282 119 V C -0.039 176.211 176.094 0.260 0.000 1.031 119 V CA -0.660 61.721 62.300 0.134 0.000 0.881 119 V CB 1.587 33.400 31.823 -0.017 0.000 0.982 119 V HN 0.632 nan 8.190 nan 0.000 0.451 120 K N 3.727 124.329 120.400 0.337 0.000 2.426 120 K HA 0.462 4.782 4.320 -0.001 0.000 0.254 120 K C -0.419 176.367 176.600 0.311 0.000 0.936 120 K CA -0.570 55.904 56.287 0.313 0.000 0.801 120 K CB 1.741 34.430 32.500 0.315 0.000 1.139 120 K HN 0.764 nan 8.250 nan 0.000 0.424 121 E N 1.904 122.263 120.200 0.264 0.000 2.354 121 E HA 0.050 4.399 4.350 -0.001 0.000 0.269 121 E C 0.099 176.743 176.600 0.073 0.000 1.036 121 E CA -0.124 56.405 56.400 0.215 0.000 0.876 121 E CB 1.252 31.064 29.700 0.187 0.000 1.009 121 E HN 0.691 nan 8.360 nan 0.000 0.416 122 T N -1.403 113.134 114.554 -0.029 0.000 2.884 122 T HA 0.432 4.782 4.350 -0.001 0.000 0.277 122 T C 1.155 175.817 174.700 -0.063 0.000 0.976 122 T CA -0.235 61.841 62.100 -0.040 0.000 0.956 122 T CB 1.356 70.191 68.868 -0.054 0.000 1.113 122 T HN 0.405 nan 8.240 nan 0.000 0.554 123 A N 0.366 123.156 122.820 -0.051 0.000 2.019 123 A HA 0.144 4.463 4.320 -0.001 0.000 0.219 123 A C 1.350 178.894 177.584 -0.067 0.000 1.164 123 A CA 0.942 52.950 52.037 -0.049 0.000 0.644 123 A CB -1.217 17.761 19.000 -0.038 0.000 0.805 123 A HN 0.845 nan 8.150 nan 0.000 0.449 124 T N 2.306 116.804 114.554 -0.094 0.000 2.743 124 T HA 0.465 4.814 4.350 -0.001 0.000 0.293 124 T C -2.676 171.917 174.700 -0.179 0.000 0.945 124 T CA -1.126 60.905 62.100 -0.115 0.000 1.030 124 T CB 1.299 70.100 68.868 -0.111 0.000 0.912 124 T HN 0.071 nan 8.240 nan 0.000 0.483 125 P HA 0.180 nan 4.420 nan 0.000 0.269 125 P C 0.240 177.382 177.300 -0.262 0.000 1.209 125 P CA 0.162 63.155 63.100 -0.178 0.000 0.776 125 P CB 0.288 31.934 31.700 -0.090 0.000 0.876 126 D N -1.646 118.520 120.400 -0.389 0.000 3.046 126 D HA -0.128 4.511 4.640 -0.001 0.000 0.210 126 D C -0.437 175.522 176.300 -0.568 0.000 1.124 126 D CA 1.506 55.284 54.000 -0.370 0.000 0.986 126 D CB -1.923 38.820 40.800 -0.094 0.000 1.118 126 D HN 0.345 nan 8.370 nan 0.000 0.416 127 T N 0.343 114.437 114.554 -0.768 0.000 2.792 127 T HA 0.634 4.984 4.350 -0.001 0.000 0.280 127 T C -0.215 174.103 174.700 -0.638 0.000 0.990 127 T CA -0.410 61.399 62.100 -0.484 0.000 0.960 127 T CB 0.931 69.668 68.868 -0.218 0.000 0.939 127 T HN -0.088 nan 8.240 nan 0.000 0.439 128 F N 1.116 121.088 119.950 0.037 0.000 2.540 128 F HA 0.403 4.930 4.527 -0.001 0.000 0.317 128 F C 0.639 176.470 175.800 0.052 0.000 1.104 128 F CA -1.095 56.926 58.000 0.034 0.000 0.913 128 F CB 1.744 40.739 39.000 -0.009 0.000 1.170 128 F HN 0.381 nan 8.300 nan 0.000 0.450 129 E N 2.484 122.858 120.200 0.290 0.000 2.130 129 E HA 0.470 4.819 4.350 -0.001 0.000 0.284 129 E C -1.160 175.643 176.600 0.338 0.000 1.018 129 E CA -0.420 56.159 56.400 0.298 0.000 0.817 129 E CB 1.698 31.585 29.700 0.310 0.000 1.078 129 E HN 0.293 nan 8.360 nan 0.000 0.396 130 V N 3.756 123.806 119.914 0.228 0.000 2.540 130 V HA 0.287 4.406 4.120 -0.001 0.000 0.302 130 V C -0.224 175.829 176.094 -0.069 0.000 1.035 130 V CA -0.993 61.372 62.300 0.108 0.000 0.873 130 V CB 1.910 33.806 31.823 0.121 0.000 0.992 130 V HN 0.557 nan 8.190 nan 0.000 0.428 131 N N 2.299 120.751 118.700 -0.413 0.000 2.370 131 N HA 0.795 5.535 4.740 -0.001 0.000 0.303 131 N C -0.762 174.599 175.510 -0.248 0.000 1.103 131 N CA -0.147 52.574 53.050 -0.549 0.000 0.848 131 N CB 1.993 39.688 38.487 -1.321 0.000 1.235 131 N HN 0.944 nan 8.380 nan 0.000 0.496 132 S N 0.701 116.301 115.700 -0.168 0.000 2.565 132 S HA 0.843 5.313 4.470 -0.001 0.000 0.269 132 S C -1.284 173.287 174.600 -0.048 0.000 1.153 132 S CA -1.019 57.117 58.200 -0.106 0.000 0.835 132 S CB 0.880 63.956 63.200 -0.206 0.000 1.122 132 S HN 0.683 nan 8.310 nan 0.000 0.462 133 A N 1.157 123.967 122.820 -0.017 0.000 2.294 133 A HA 0.975 5.295 4.320 -0.001 0.000 0.330 133 A C -0.641 176.996 177.584 0.088 0.000 1.133 133 A CA -0.878 51.145 52.037 -0.023 0.000 0.836 133 A CB 0.457 19.421 19.000 -0.060 0.000 1.190 133 A HN 1.748 nan 8.150 nan 0.000 0.492 134 F N -1.141 118.815 119.950 0.010 0.000 2.631 134 F HA 0.809 5.335 4.527 -0.001 0.000 0.308 134 F C -1.367 174.470 175.800 0.061 0.000 1.097 134 F CA -1.312 56.712 58.000 0.039 0.000 0.952 134 F CB 1.177 40.213 39.000 0.061 0.000 1.307 134 F HN 0.347 nan 8.300 nan 0.000 0.450 135 I N 3.419 124.148 120.570 0.265 0.000 2.418 135 I HA 0.364 4.534 4.170 -0.001 0.000 0.287 135 I C -1.242 175.069 176.117 0.324 0.000 1.008 135 I CA -0.739 60.703 61.300 0.238 0.000 1.104 135 I CB 2.025 40.092 38.000 0.111 0.000 1.264 135 I HN 0.676 nan 8.210 nan 0.000 0.438 136 L N 7.689 129.152 121.223 0.400 0.000 2.272 136 L HA 0.359 4.699 4.340 -0.001 0.000 0.284 136 L C -1.029 175.959 176.870 0.197 0.000 1.045 136 L CA -0.561 54.360 54.840 0.135 0.000 0.842 136 L CB 0.467 42.498 42.059 -0.047 0.000 1.224 136 L HN 0.524 nan 8.230 nan 0.000 0.430 137 Y N 5.598 125.898 120.300 -0.001 0.000 2.336 137 Y HA 0.356 4.906 4.550 -0.001 0.000 0.335 137 Y C -0.196 175.693 175.900 -0.018 0.000 1.046 137 Y CA -0.377 57.717 58.100 -0.009 0.000 1.198 137 Y CB 0.498 38.945 38.460 -0.022 0.000 1.182 137 Y HN 0.456 nan 8.280 nan 0.000 0.502 138 R N 7.045 127.392 120.500 -0.255 0.000 2.358 138 R HA 0.165 4.505 4.340 -0.001 0.000 0.309 138 R C -1.446 174.719 176.300 -0.225 0.000 1.026 138 R CA -0.323 55.710 56.100 -0.111 0.000 0.909 138 R CB 0.488 30.802 30.300 0.024 0.000 1.153 138 R HN 0.895 nan 8.270 nan 0.000 0.515 139 N N 3.609 122.288 118.700 -0.035 0.000 2.419 139 N HA 0.151 4.891 4.740 -0.001 0.000 0.264 139 N C -0.941 174.577 175.510 0.012 0.000 1.031 139 N CA -0.178 52.877 53.050 0.009 0.000 0.951 139 N CB 1.112 39.722 38.487 0.205 0.000 1.101 139 N HN 0.432 nan 8.380 nan 0.000 0.488 140 R N 4.637 125.129 120.500 -0.014 0.000 2.599 140 R HA 0.413 4.753 4.340 -0.001 0.000 0.295 140 R C 0.664 176.967 176.300 0.004 0.000 0.963 140 R CA -0.311 55.789 56.100 0.000 0.000 0.883 140 R CB 0.929 31.226 30.300 -0.006 0.000 1.171 140 R HN 0.721 nan 8.270 nan 0.000 0.450 141 L N 0.985 122.216 121.223 0.013 0.000 6.267 141 L HA -0.480 3.860 4.340 -0.001 0.000 0.053 141 L C 1.234 178.110 176.870 0.010 0.000 2.435 141 L CA 1.815 56.663 54.840 0.013 0.000 1.548 141 L CB -0.945 41.120 42.059 0.010 0.000 2.870 141 L HN 0.797 nan 8.230 nan 0.000 1.048 142 E N -0.550 119.653 120.200 0.005 0.000 2.045 142 E HA 0.023 4.372 4.350 -0.001 0.000 0.190 142 E C 1.636 178.237 176.600 0.003 0.000 0.968 142 E CA 1.097 57.500 56.400 0.004 0.000 0.813 142 E CB 0.151 29.852 29.700 0.000 0.000 0.780 142 E HN 0.372 nan 8.360 nan 0.000 0.455 143 R N 0.080 120.578 120.500 -0.004 0.000 2.544 143 R HA 0.148 4.488 4.340 -0.001 0.000 0.303 143 R C 0.138 176.424 176.300 -0.023 0.000 0.939 143 R CA -0.081 56.014 56.100 -0.008 0.000 1.102 143 R CB 0.851 31.145 30.300 -0.010 0.000 1.440 143 R HN 0.099 nan 8.270 nan 0.000 0.532 144 Q N 1.813 121.595 119.800 -0.030 0.000 2.297 144 Q HA 0.201 4.540 4.340 -0.001 0.000 0.267 144 Q C -1.107 174.838 176.000 -0.092 0.000 1.006 144 Q CA 0.330 56.100 55.803 -0.055 0.000 0.896 144 Q CB 0.979 29.691 28.738 -0.044 0.000 1.186 144 Q HN -0.133 nan 8.270 nan 0.000 0.392 145 V N 4.611 124.436 119.914 -0.148 0.000 2.638 145 V HA 0.381 4.501 4.120 -0.001 0.000 0.306 145 V C -1.021 174.876 176.094 -0.328 0.000 1.052 145 V CA -0.839 61.291 62.300 -0.284 0.000 0.885 145 V CB 2.162 33.812 31.823 -0.290 0.000 0.999 145 V HN 0.808 nan 8.190 nan 0.000 0.424 146 D N 4.756 124.902 120.400 -0.423 0.000 2.696 146 D HA 0.546 5.186 4.640 -0.001 0.000 0.251 146 D C -0.745 175.174 176.300 -0.635 0.000 1.188 146 D CA -0.112 53.595 54.000 -0.487 0.000 0.876 146 D CB 2.647 43.214 40.800 -0.389 0.000 1.334 146 D HN 0.342 nan 8.370 nan 0.000 0.540 147 I N 2.256 122.447 120.570 -0.631 0.000 2.378 147 I HA 0.395 4.564 4.170 -0.001 0.000 0.291 147 I C -0.504 175.311 176.117 -0.503 0.000 0.992 147 I CA -0.706 60.338 61.300 -0.427 0.000 1.154 147 I CB 0.840 38.708 38.000 -0.220 0.000 1.315 147 I HN 0.077 nan 8.210 nan 0.000 0.448 148 F N 4.308 124.292 119.950 0.058 0.000 2.522 148 F HA 0.813 5.339 4.527 -0.001 0.000 0.324 148 F C 0.365 176.235 175.800 0.117 0.000 1.077 148 F CA -0.646 57.446 58.000 0.153 0.000 0.944 148 F CB 1.926 41.161 39.000 0.391 0.000 1.175 148 F HN 0.435 nan 8.300 nan 0.000 0.468 149 A N 1.026 123.940 122.820 0.157 0.000 2.515 149 A HA 0.987 5.307 4.320 -0.001 0.000 0.296 149 A C -0.444 176.865 177.584 -0.457 0.000 1.094 149 A CA -0.169 51.749 52.037 -0.198 0.000 0.718 149 A CB 1.762 20.681 19.000 -0.136 0.000 1.307 149 A HN 1.268 nan 8.150 nan 0.000 0.408 150 G N -0.205 108.009 108.800 -0.977 0.000 2.317 150 G HA2 0.538 4.497 3.960 -0.001 0.000 0.293 150 G HA3 0.538 4.497 3.960 -0.001 0.000 0.293 150 G C -1.441 173.029 174.900 -0.716 0.000 1.287 150 G CA -0.001 44.652 45.100 -0.745 0.000 0.850 150 G HN 1.265 nan 8.290 nan 0.000 0.515 151 E N -0.906 119.165 120.200 -0.215 0.000 2.336 151 E HA 0.796 5.146 4.350 -0.001 0.000 0.267 151 E C -0.918 175.768 176.600 0.143 0.000 0.906 151 E CA -1.130 55.257 56.400 -0.021 0.000 0.781 151 E CB 2.417 32.082 29.700 -0.058 0.000 1.261 151 E HN 0.492 nan 8.360 nan 0.000 0.436 152 R N 0.989 121.554 120.500 0.110 0.000 2.599 152 R HA 0.466 4.805 4.340 -0.001 0.000 0.295 152 R C -0.608 175.688 176.300 -0.007 0.000 0.963 152 R CA -0.916 55.213 56.100 0.048 0.000 0.883 152 R CB 2.092 32.413 30.300 0.036 0.000 1.171 152 R HN 0.435 nan 8.270 nan 0.000 0.450 153 R N 2.144 122.649 120.500 0.007 0.000 2.288 153 R HA 0.313 4.652 4.340 -0.001 0.000 0.326 153 R C -1.115 175.255 176.300 0.117 0.000 0.959 153 R CA -0.807 55.337 56.100 0.073 0.000 0.834 153 R CB 1.285 31.665 30.300 0.133 0.000 1.157 153 R HN 0.451 nan 8.270 nan 0.000 0.470 154 D N 1.815 122.305 120.400 0.150 0.000 2.350 154 D HA 0.272 4.911 4.640 -0.001 0.000 0.245 154 D C -0.567 175.834 176.300 0.168 0.000 1.036 154 D CA -0.600 53.504 54.000 0.172 0.000 0.848 154 D CB 2.781 43.728 40.800 0.245 0.000 1.307 154 D HN 0.053 nan 8.370 nan 0.000 0.469 155 V N 3.098 123.098 119.914 0.144 0.000 2.350 155 V HA 0.380 4.499 4.120 -0.001 0.000 0.276 155 V C 0.037 176.187 176.094 0.094 0.000 1.028 155 V CA -0.558 61.815 62.300 0.122 0.000 0.860 155 V CB 0.758 32.642 31.823 0.100 0.000 0.990 155 V HN 0.305 nan 8.190 nan 0.000 0.453 156 L N 5.998 127.274 121.223 0.089 0.000 2.346 156 L HA 0.688 5.027 4.340 -0.001 0.000 0.274 156 L C -0.022 176.958 176.870 0.182 0.000 1.007 156 L CA -0.756 54.108 54.840 0.039 0.000 0.818 156 L CB 2.029 43.950 42.059 -0.231 0.000 1.284 156 L HN 0.517 nan 8.230 nan 0.000 0.424 157 R N 2.314 122.906 120.500 0.154 0.000 2.494 157 R HA 0.457 4.796 4.340 -0.001 0.000 0.305 157 R C -0.671 175.709 176.300 0.133 0.000 0.959 157 R CA -1.002 55.177 56.100 0.131 0.000 0.864 157 R CB 2.025 32.333 30.300 0.013 0.000 1.159 157 R HN 0.505 nan 8.270 nan 0.000 0.446 158 R N 1.463 121.996 120.500 0.054 0.000 2.502 158 R HA 0.133 4.473 4.340 -0.001 0.000 0.292 158 R C -0.345 175.821 176.300 -0.223 0.000 0.998 158 R CA 0.444 56.339 56.100 -0.342 0.000 1.056 158 R CB 0.614 30.753 30.300 -0.269 0.000 0.939 158 R HN 0.633 nan 8.270 nan 0.000 0.411 159 A N 2.337 124.999 122.820 -0.263 0.000 2.527 159 A HA 0.227 4.547 4.320 -0.001 0.000 0.293 159 A C -1.074 176.427 177.584 -0.138 0.000 1.117 159 A CA -0.791 51.158 52.037 -0.146 0.000 0.723 159 A CB 1.685 20.632 19.000 -0.088 0.000 1.313 159 A HN 0.601 nan 8.150 nan 0.000 0.411 160 D N 0.892 121.237 120.400 -0.091 0.000 2.517 160 D HA 0.401 5.041 4.640 -0.001 0.000 0.220 160 D C -0.130 176.142 176.300 -0.047 0.000 1.158 160 D CA 0.352 54.309 54.000 -0.071 0.000 0.992 160 D CB -0.266 40.500 40.800 -0.057 0.000 1.058 160 D HN 0.596 nan 8.370 nan 0.000 0.516 161 N N -0.084 118.592 118.700 -0.039 0.000 3.278 161 N HA 0.229 4.968 4.740 -0.001 0.000 0.307 161 N C 0.281 175.796 175.510 0.009 0.000 1.551 161 N CA -0.834 52.212 53.050 -0.007 0.000 0.794 161 N CB 0.334 38.828 38.487 0.011 0.000 1.770 161 N HN -0.093 nan 8.380 nan 0.000 0.612 162 N N -0.690 118.025 118.700 0.026 0.000 2.515 162 N HA 0.039 4.778 4.740 -0.001 0.000 0.185 162 N C 0.271 175.817 175.510 0.060 0.000 1.109 162 N CA 0.643 53.710 53.050 0.029 0.000 0.903 162 N CB 0.438 38.937 38.487 0.020 0.000 0.969 162 N HN 0.338 nan 8.380 nan 0.000 0.450 163 L N -1.002 120.290 121.223 0.114 0.000 2.672 163 L HA 0.340 4.680 4.340 -0.001 0.000 0.236 163 L C 1.670 178.743 176.870 0.339 0.000 1.092 163 L CA 0.472 55.445 54.840 0.221 0.000 0.887 163 L CB 0.387 42.592 42.059 0.243 0.000 1.168 163 L HN 0.252 nan 8.230 nan 0.000 0.502 164 G N -0.856 108.032 108.800 0.146 0.000 2.308 164 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.221 164 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.221 164 G C 0.233 174.874 174.900 -0.431 0.000 1.032 164 G CA -0.162 44.870 45.100 -0.114 0.000 0.623 164 G HN 0.092 nan 8.290 nan 0.000 0.506 165 F N 1.295 121.180 119.950 -0.107 0.000 2.640 165 F HA 0.757 5.283 4.527 -0.001 0.000 0.324 165 F C 0.567 176.251 175.800 -0.194 0.000 1.077 165 F CA -0.269 57.512 58.000 -0.366 0.000 0.965 165 F CB 2.205 40.582 39.000 -1.039 0.000 1.351 165 F HN 0.374 nan 8.300 nan 0.000 0.487 166 S N 0.379 116.082 115.700 0.005 0.000 2.600 166 S HA 0.803 5.272 4.470 -0.001 0.000 0.300 166 S C -1.007 173.603 174.600 0.016 0.000 1.087 166 S CA -0.762 57.454 58.200 0.027 0.000 0.965 166 S CB 1.518 64.710 63.200 -0.014 0.000 1.089 166 S HN 0.471 nan 8.310 nan 0.000 0.496 167 I N 2.291 122.892 120.570 0.053 0.000 2.307 167 I HA 0.432 4.602 4.170 -0.001 0.000 0.289 167 I C 1.038 177.191 176.117 0.061 0.000 1.021 167 I CA -0.632 60.718 61.300 0.084 0.000 1.224 167 I CB 1.290 39.374 38.000 0.141 0.000 1.376 167 I HN 0.942 nan 8.210 nan 0.000 0.470 168 A N 6.416 129.277 122.820 0.070 0.000 1.924 168 A HA 0.239 4.558 4.320 -0.001 0.000 0.211 168 A C 0.869 178.520 177.584 0.112 0.000 1.198 168 A CA 0.845 52.923 52.037 0.069 0.000 0.657 168 A CB 0.294 19.324 19.000 0.050 0.000 0.852 168 A HN 0.628 nan 8.150 nan 0.000 0.454 169 K N -1.047 119.429 120.400 0.127 0.000 2.498 169 K HA 0.565 4.884 4.320 -0.001 0.000 0.254 169 K C -1.230 175.447 176.600 0.129 0.000 0.933 169 K CA -0.619 55.756 56.287 0.148 0.000 0.806 169 K CB 2.623 35.213 32.500 0.150 0.000 1.301 169 K HN 0.249 nan 8.250 nan 0.000 0.432 170 R N 1.493 122.041 120.500 0.080 0.000 2.510 170 R HA 0.308 4.647 4.340 -0.001 0.000 0.294 170 R C -1.573 174.670 176.300 -0.094 0.000 1.056 170 R CA -0.275 55.820 56.100 -0.009 0.000 0.918 170 R CB 1.767 32.025 30.300 -0.070 0.000 1.187 170 R HN 0.546 nan 8.270 nan 0.000 0.437 171 T N 5.861 120.391 114.554 -0.040 0.000 2.770 171 T HA 0.458 4.808 4.350 -0.001 0.000 0.283 171 T C -0.367 174.223 174.700 -0.185 0.000 0.988 171 T CA -0.439 61.614 62.100 -0.078 0.000 0.957 171 T CB 0.873 69.767 68.868 0.044 0.000 0.930 171 T HN 0.390 nan 8.240 nan 0.000 0.443 172 I N 3.946 124.357 120.570 -0.264 0.000 2.328 172 I HA 0.302 4.471 4.170 -0.001 0.000 0.287 172 I C -0.203 175.771 176.117 -0.238 0.000 1.012 172 I CA -0.369 60.816 61.300 -0.192 0.000 1.195 172 I CB 0.932 38.785 38.000 -0.245 0.000 1.350 172 I HN 0.423 nan 8.210 nan 0.000 0.464 173 L N 6.910 128.010 121.223 -0.206 0.000 2.302 173 L HA 0.383 4.722 4.340 -0.001 0.000 0.285 173 L C -0.337 176.517 176.870 -0.027 0.000 1.090 173 L CA -0.506 54.229 54.840 -0.175 0.000 0.866 173 L CB 0.410 42.291 42.059 -0.298 0.000 1.244 173 L HN 0.440 nan 8.230 nan 0.000 0.435 174 L N 3.261 124.486 121.223 0.002 0.000 2.326 174 L HA 0.238 4.578 4.340 -0.001 0.000 0.278 174 L C 0.354 177.235 176.870 0.018 0.000 1.092 174 L CA 0.182 55.029 54.840 0.012 0.000 0.810 174 L CB 0.881 42.922 42.059 -0.031 0.000 1.153 174 L HN 0.404 nan 8.230 nan 0.000 0.439 175 D N 6.079 126.477 120.400 -0.003 0.000 2.619 175 D HA 0.408 5.047 4.640 -0.001 0.000 0.224 175 D C -0.420 175.884 176.300 0.007 0.000 1.133 175 D CA 0.264 54.258 54.000 -0.010 0.000 1.017 175 D CB 0.360 41.137 40.800 -0.039 0.000 1.077 175 D HN 0.557 nan 8.370 nan 0.000 0.503 176 A N 0.197 123.022 122.820 0.009 0.000 2.594 176 A HA 0.536 4.856 4.320 -0.001 0.000 0.295 176 A C 0.637 178.221 177.584 0.001 0.000 1.071 176 A CA -0.549 51.493 52.037 0.010 0.000 0.685 176 A CB 1.457 20.478 19.000 0.036 0.000 1.285 176 A HN 0.193 nan 8.150 nan 0.000 0.405 177 S N -0.003 115.695 115.700 -0.003 0.000 2.612 177 S HA 0.223 4.692 4.470 -0.001 0.000 0.193 177 S C 0.686 175.306 174.600 0.034 0.000 0.898 177 S CA 0.916 59.119 58.200 0.005 0.000 0.872 177 S CB -0.528 62.663 63.200 -0.015 0.000 0.843 177 S HN 0.765 nan 8.310 nan 0.000 0.611 178 T N 4.244 118.807 114.554 0.015 0.000 2.794 178 T HA 0.487 4.836 4.350 -0.001 0.000 0.296 178 T C -0.614 174.087 174.700 0.002 0.000 0.949 178 T CA -0.391 61.719 62.100 0.016 0.000 1.101 178 T CB 0.385 69.255 68.868 0.003 0.000 0.905 178 T HN 0.082 nan 8.240 nan 0.000 0.516 179 L N 4.504 125.725 121.223 -0.003 0.000 2.418 179 L HA 0.190 4.529 4.340 -0.001 0.000 0.274 179 L C 1.382 178.247 176.870 -0.009 0.000 1.135 179 L CA 0.164 55.002 54.840 -0.003 0.000 0.870 179 L CB 0.027 42.069 42.059 -0.029 0.000 1.154 179 L HN 0.684 nan 8.230 nan 0.000 0.462 180 L N 0.920 122.118 121.223 -0.041 0.000 2.478 180 L HA 0.038 4.377 4.340 -0.001 0.000 0.223 180 L C 1.258 178.082 176.870 -0.077 0.000 1.140 180 L CA 0.261 55.057 54.840 -0.075 0.000 0.842 180 L CB -0.263 41.725 42.059 -0.119 0.000 0.953 180 L HN 0.669 nan 8.230 nan 0.000 0.452 181 S N 0.678 116.353 115.700 -0.042 0.000 2.610 181 S HA 0.101 4.570 4.470 -0.001 0.000 0.273 181 S C 1.338 175.956 174.600 0.029 0.000 1.274 181 S CA -0.742 57.461 58.200 0.005 0.000 1.023 181 S CB 0.836 64.133 63.200 0.162 0.000 0.962 181 S HN 0.369 nan 8.310 nan 0.000 0.523 182 N N 2.505 121.216 118.700 0.019 0.000 2.331 182 N HA -0.068 4.672 4.740 -0.001 0.000 0.180 182 N C 0.009 175.531 175.510 0.019 0.000 1.019 182 N CA 0.651 53.709 53.050 0.013 0.000 0.881 182 N CB -0.756 37.734 38.487 0.005 0.000 0.972 182 N HN 0.727 nan 8.380 nan 0.000 0.435 183 N N -0.577 118.145 118.700 0.037 0.000 2.732 183 N HA 0.311 5.050 4.740 -0.001 0.000 0.259 183 N C -1.430 174.102 175.510 0.037 0.000 1.402 183 N CA -0.859 52.202 53.050 0.017 0.000 0.829 183 N CB 0.839 39.327 38.487 0.001 0.000 1.495 183 N HN -0.026 nan 8.380 nan 0.000 0.511 184 L N 1.288 122.494 121.223 -0.028 0.000 2.843 184 L HA 0.326 4.665 4.340 -0.001 0.000 0.234 184 L C 0.964 177.830 176.870 -0.008 0.000 1.264 184 L CA -0.344 54.486 54.840 -0.016 0.000 1.052 184 L CB 0.255 42.254 42.059 -0.102 0.000 1.372 184 L HN 0.787 nan 8.230 nan 0.000 0.466 185 S N -0.399 115.259 115.700 -0.070 0.000 2.453 185 S HA -0.007 4.462 4.470 -0.001 0.000 0.231 185 S C 1.072 175.469 174.600 -0.338 0.000 1.005 185 S CA 0.069 58.172 58.200 -0.163 0.000 0.949 185 S CB -0.062 63.077 63.200 -0.102 0.000 0.774 185 S HN 0.510 nan 8.310 nan 0.000 0.510 186 M N 0.454 119.875 119.600 -0.298 0.000 2.227 186 M HA 0.564 5.043 4.480 -0.001 0.000 0.316 186 M C -1.105 174.835 176.300 -0.600 0.000 1.144 186 M CA -0.791 54.274 55.300 -0.391 0.000 1.121 186 M CB -0.754 31.635 32.600 -0.352 0.000 1.440 186 M HN 0.036 nan 8.290 nan 0.000 0.473 187 F N 0.869 120.622 119.950 -0.329 0.000 2.443 187 F HA 0.628 5.154 4.527 -0.001 0.000 0.335 187 F C -0.521 175.090 175.800 -0.316 0.000 1.104 187 F CA -0.342 57.443 58.000 -0.357 0.000 1.013 187 F CB 1.262 39.859 39.000 -0.671 0.000 1.136 187 F HN 0.430 nan 8.300 nan 0.000 0.470 188 F N 0.000 120.021 119.950 0.118 0.000 2.286 188 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 188 F CA 0.000 57.979 58.000 -0.036 0.000 1.383 188 F CB 0.000 38.866 39.000 -0.223 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574