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 2xsh_1_D DATA FIRST_RESID 9 DATA SEQUENCE FKTFEWPSKA AGLELQNEIE QFYYREAQLL DHRAYEAWFA LLDKDIHYFM DATA SEQUENCE PLRTNRMIRE GELEYSGDQD LAHFDETHET MYGRIRKVTS DVGWAENPPS DATA SEQUENCE RTRHLVSNVI VKETATPDTF EVNSAFILYR NRLERQVDIF AGERRDVLRR DATA SEQUENCE ADNNLGFSIA KRTILLDAST LLSNNLSMFF 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 9 F HA 0.000 nan 4.527 nan 0.000 0.279 9 F C 0.000 175.817 175.800 0.028 0.000 0.967 9 F CA 0.000 57.949 58.000 -0.085 0.000 1.383 9 F CB 0.000 38.761 39.000 -0.398 0.000 1.145 10 K N 0.343 120.839 120.400 0.159 0.000 2.362 10 K HA 0.615 4.929 4.320 -0.010 0.000 0.245 10 K C 0.190 176.891 176.600 0.170 0.000 1.040 10 K CA -0.584 55.783 56.287 0.134 0.000 0.961 10 K CB 0.432 32.965 32.500 0.054 0.000 1.252 10 K HN 0.344 nan 8.250 nan 0.000 0.503 11 T N 1.387 116.024 114.554 0.139 0.000 2.939 11 T HA -0.083 4.260 4.350 -0.010 0.000 0.312 11 T C -0.026 174.790 174.700 0.194 0.000 1.064 11 T CA 0.179 62.386 62.100 0.180 0.000 1.136 11 T CB -0.150 68.791 68.868 0.121 0.000 1.035 11 T HN 0.263 nan 8.240 nan 0.000 0.538 12 F N 2.688 122.736 119.950 0.163 0.000 2.578 12 F HA 0.074 4.595 4.527 -0.010 0.000 0.376 12 F C 0.980 176.827 175.800 0.079 0.000 1.085 12 F CA -0.585 57.516 58.000 0.168 0.000 1.260 12 F CB 0.173 39.324 39.000 0.252 0.000 1.095 12 F HN 0.564 nan 8.300 nan 0.000 0.573 13 E N 7.542 127.342 120.200 -0.667 0.000 1.892 13 E HA 0.012 4.356 4.350 -0.010 0.000 0.271 13 E C -0.987 175.209 176.600 -0.673 0.000 1.146 13 E CA -0.379 55.636 56.400 -0.641 0.000 1.096 13 E CB -0.162 29.263 29.700 -0.460 0.000 1.155 13 E HN 0.543 nan 8.360 nan 0.000 0.458 14 W N 3.212 124.339 121.300 -0.289 0.000 2.158 14 W HA 0.292 4.946 4.660 -0.011 0.000 0.339 14 W C -2.239 174.258 176.519 -0.037 0.000 1.294 14 W CA -2.539 54.776 57.345 -0.050 0.000 1.231 14 W CB -0.347 29.224 29.460 0.184 0.000 1.143 14 W HN 0.130 nan 8.180 nan 0.000 0.571 15 P HA 0.097 nan 4.420 nan 0.000 0.275 15 P C 0.408 177.880 177.300 0.287 0.000 1.228 15 P CA -0.194 63.009 63.100 0.172 0.000 0.786 15 P CB 1.745 33.536 31.700 0.151 0.000 0.927 16 S N 0.896 116.704 115.700 0.180 0.000 2.356 16 S HA -0.127 4.336 4.470 -0.010 0.000 0.223 16 S C 0.990 175.689 174.600 0.165 0.000 1.032 16 S CA 1.162 59.480 58.200 0.197 0.000 1.005 16 S CB -0.337 62.928 63.200 0.109 0.000 0.867 16 S HN 0.502 nan 8.310 nan 0.000 0.449 17 K N 1.932 122.404 120.400 0.120 0.000 2.316 17 K HA 0.402 4.716 4.320 -0.010 0.000 0.289 17 K C -0.363 176.304 176.600 0.112 0.000 1.070 17 K CA -0.397 55.949 56.287 0.098 0.000 0.928 17 K CB 0.516 33.060 32.500 0.074 0.000 1.039 17 K HN 0.232 nan 8.250 nan 0.000 0.480 18 A N 3.495 126.372 122.820 0.095 0.000 2.462 18 A HA 0.389 4.703 4.320 -0.010 0.000 0.243 18 A C 0.085 177.713 177.584 0.073 0.000 1.076 18 A CA -0.126 51.962 52.037 0.086 0.000 0.773 18 A CB 0.331 19.360 19.000 0.047 0.000 1.010 18 A HN 0.919 nan 8.150 nan 0.000 0.493 19 A N 1.925 124.791 122.820 0.077 0.000 2.586 19 A HA 0.444 4.758 4.320 -0.010 0.000 0.231 19 A C 1.128 178.731 177.584 0.032 0.000 1.055 19 A CA 0.427 52.498 52.037 0.058 0.000 0.756 19 A CB -0.512 18.509 19.000 0.035 0.000 0.988 19 A HN 1.978 nan 8.150 nan 0.000 0.509 20 G N 0.127 108.946 108.800 0.031 0.000 2.630 20 G HA2 0.300 4.254 3.960 -0.010 0.000 0.236 20 G HA3 0.300 4.254 3.960 -0.010 0.000 0.236 20 G C 0.946 175.849 174.900 0.005 0.000 1.248 20 G CA -0.175 44.938 45.100 0.021 0.000 0.844 20 G HN 0.782 nan 8.290 nan 0.000 0.588 21 L N 0.478 121.705 121.223 0.007 0.000 2.081 21 L HA -0.175 4.158 4.340 -0.010 0.000 0.212 21 L C 2.805 179.671 176.870 -0.006 0.000 1.080 21 L CA 1.751 56.592 54.840 0.001 0.000 0.754 21 L CB -0.364 41.700 42.059 0.007 0.000 0.893 21 L HN 0.607 nan 8.230 nan 0.000 0.433 22 E N -0.059 120.138 120.200 -0.004 0.000 2.072 22 E HA -0.199 4.145 4.350 -0.010 0.000 0.190 22 E C 1.962 178.546 176.600 -0.026 0.000 0.982 22 E CA 0.788 57.184 56.400 -0.006 0.000 0.803 22 E CB -0.255 29.447 29.700 0.004 0.000 0.755 22 E HN 0.233 nan 8.360 nan 0.000 0.453 23 L N 0.998 122.194 121.223 -0.044 0.000 2.027 23 L HA -0.194 4.139 4.340 -0.010 0.000 0.206 23 L C 2.352 179.129 176.870 -0.156 0.000 1.074 23 L CA 1.838 56.610 54.840 -0.114 0.000 0.745 23 L CB -0.605 41.371 42.059 -0.138 0.000 0.898 23 L HN 0.034 nan 8.230 nan 0.000 0.433 24 Q N 0.143 119.880 119.800 -0.105 0.000 2.096 24 Q HA -0.297 4.036 4.340 -0.010 0.000 0.208 24 Q C 2.209 178.148 176.000 -0.102 0.000 0.993 24 Q CA 2.508 58.254 55.803 -0.095 0.000 0.862 24 Q CB -0.680 28.031 28.738 -0.044 0.000 0.915 24 Q HN 0.700 nan 8.270 nan 0.000 0.416 25 N N -0.490 118.170 118.700 -0.067 0.000 2.142 25 N HA -0.183 4.550 4.740 -0.010 0.000 0.186 25 N C 1.502 176.968 175.510 -0.074 0.000 1.023 25 N CA 1.458 54.476 53.050 -0.054 0.000 0.852 25 N CB -0.022 38.456 38.487 -0.014 0.000 0.998 25 N HN 0.404 nan 8.380 nan 0.000 0.424 26 E N 0.427 120.596 120.200 -0.052 0.000 2.085 26 E HA -0.150 4.193 4.350 -0.010 0.000 0.194 26 E C 2.083 178.644 176.600 -0.066 0.000 0.994 26 E CA 1.077 57.485 56.400 0.013 0.000 0.801 26 E CB 0.027 29.786 29.700 0.098 0.000 0.743 26 E HN 0.462 nan 8.360 nan 0.000 0.453 27 I N 0.782 121.186 120.570 -0.277 0.000 2.333 27 I HA -0.193 3.970 4.170 -0.010 0.000 0.246 27 I C 2.132 178.011 176.117 -0.397 0.000 1.106 27 I CA 0.882 61.870 61.300 -0.520 0.000 1.411 27 I CB -0.196 37.410 38.000 -0.656 0.000 1.082 27 I HN 0.098 nan 8.210 nan 0.000 0.420 28 E N 0.557 120.569 120.200 -0.314 0.000 2.058 28 E HA -0.253 4.090 4.350 -0.010 0.000 0.194 28 E C 2.196 178.269 176.600 -0.879 0.000 0.997 28 E CA 1.022 57.118 56.400 -0.506 0.000 0.801 28 E CB -0.077 29.368 29.700 -0.425 0.000 0.746 28 E HN 0.445 nan 8.360 nan 0.000 0.450 29 Q N 0.051 119.574 119.800 -0.461 0.000 2.124 29 Q HA -0.166 4.168 4.340 -0.010 0.000 0.202 29 Q C 2.068 178.027 176.000 -0.068 0.000 0.977 29 Q CA 1.012 56.690 55.803 -0.209 0.000 0.850 29 Q CB -0.458 28.274 28.738 -0.010 0.000 0.901 29 Q HN 0.320 nan 8.270 nan 0.000 0.429 30 F N 0.621 120.457 119.950 -0.190 0.000 2.095 30 F HA -0.293 4.228 4.527 -0.010 0.000 0.298 30 F C 1.871 177.626 175.800 -0.075 0.000 1.104 30 F CA 1.385 59.306 58.000 -0.132 0.000 1.232 30 F CB -0.404 38.446 39.000 -0.250 0.000 0.987 30 F HN -0.016 nan 8.300 nan 0.000 0.475 31 Y N -0.510 119.673 120.300 -0.194 0.000 2.181 31 Y HA -0.224 4.321 4.550 -0.009 0.000 0.288 31 Y C 2.438 178.318 175.900 -0.035 0.000 1.146 31 Y CA 1.331 59.318 58.100 -0.189 0.000 1.164 31 Y CB -1.465 36.971 38.460 -0.039 0.000 0.982 31 Y HN 0.128 nan 8.280 nan 0.000 0.515 32 Y N -0.150 120.199 120.300 0.080 0.000 2.224 32 Y HA -0.198 4.346 4.550 -0.010 0.000 0.289 32 Y C 2.440 178.326 175.900 -0.024 0.000 1.146 32 Y CA 0.822 58.942 58.100 0.033 0.000 1.182 32 Y CB -1.045 37.440 38.460 0.042 0.000 0.983 32 Y HN 0.078 nan 8.280 nan 0.000 0.524 33 R N -0.040 120.510 120.500 0.083 0.000 2.075 33 R HA -0.136 4.197 4.340 -0.010 0.000 0.232 33 R C 2.262 178.517 176.300 -0.075 0.000 1.126 33 R CA 1.259 57.354 56.100 -0.008 0.000 0.963 33 R CB -0.343 29.937 30.300 -0.034 0.000 0.858 33 R HN 0.377 nan 8.270 nan 0.000 0.435 34 E N 0.764 120.845 120.200 -0.199 0.000 2.058 34 E HA -0.221 4.123 4.350 -0.010 0.000 0.194 34 E C 1.906 178.437 176.600 -0.116 0.000 0.997 34 E CA 1.353 57.664 56.400 -0.149 0.000 0.801 34 E CB -0.028 29.529 29.700 -0.239 0.000 0.746 34 E HN 0.367 nan 8.360 nan 0.000 0.450 35 A N 0.956 123.717 122.820 -0.097 0.000 1.902 35 A HA -0.207 4.107 4.320 -0.010 0.000 0.217 35 A C 2.136 179.670 177.584 -0.083 0.000 1.181 35 A CA 1.265 53.213 52.037 -0.147 0.000 0.623 35 A CB -0.441 18.566 19.000 0.012 0.000 0.818 35 A HN 0.247 nan 8.150 nan 0.000 0.443 36 Q N -0.202 119.597 119.800 -0.001 0.000 2.061 36 Q HA -0.141 4.193 4.340 -0.010 0.000 0.204 36 Q C 2.211 178.242 176.000 0.051 0.000 0.984 36 Q CA 1.437 57.281 55.803 0.068 0.000 0.846 36 Q CB -0.505 28.256 28.738 0.038 0.000 0.902 36 Q HN 0.744 nan 8.270 nan 0.000 0.421 37 L N 0.042 121.247 121.223 -0.031 0.000 2.012 37 L HA -0.212 4.121 4.340 -0.010 0.000 0.210 37 L C 2.484 179.239 176.870 -0.191 0.000 1.073 37 L CA 1.001 55.806 54.840 -0.059 0.000 0.748 37 L CB -0.534 41.534 42.059 0.015 0.000 0.891 37 L HN 0.202 nan 8.230 nan 0.000 0.431 38 L N -0.636 120.404 121.223 -0.305 0.000 2.056 38 L HA -0.183 4.150 4.340 -0.010 0.000 0.207 38 L C 1.938 178.628 176.870 -0.300 0.000 1.078 38 L CA 0.966 55.526 54.840 -0.467 0.000 0.749 38 L CB -0.514 41.104 42.059 -0.735 0.000 0.901 38 L HN 0.263 nan 8.230 nan 0.000 0.433 39 D N -1.349 118.946 120.400 -0.175 0.000 2.347 39 D HA -0.095 4.538 4.640 -0.010 0.000 0.215 39 D C 1.015 177.124 176.300 -0.319 0.000 0.976 39 D CA 1.014 54.927 54.000 -0.146 0.000 0.884 39 D CB -0.007 40.747 40.800 -0.076 0.000 0.915 39 D HN 0.412 nan 8.370 nan 0.000 0.526 40 H N -0.518 118.458 119.070 -0.156 0.000 2.486 40 H HA 0.330 4.880 4.556 -0.010 0.000 0.284 40 H C -0.121 175.074 175.328 -0.222 0.000 1.103 40 H CA -0.269 55.695 56.048 -0.141 0.000 1.089 40 H CB 0.252 29.954 29.762 -0.101 0.000 1.603 40 H HN -0.159 nan 8.280 nan 0.000 0.557 41 R N -0.110 120.185 120.500 -0.341 0.000 3.516 41 R HA -0.189 4.145 4.340 -0.010 0.000 0.271 41 R C -0.117 175.818 176.300 -0.609 0.000 1.098 41 R CA 0.533 56.199 56.100 -0.723 0.000 0.732 41 R CB -1.865 28.301 30.300 -0.224 0.000 1.152 41 R HN 0.352 nan 8.270 nan 0.000 0.455 42 A N 0.297 122.860 122.820 -0.429 0.000 3.091 42 A HA 0.280 4.594 4.320 -0.010 0.000 0.264 42 A C 0.706 178.214 177.584 -0.127 0.000 1.673 42 A CA -0.415 51.512 52.037 -0.183 0.000 1.362 42 A CB -0.391 18.566 19.000 -0.072 0.000 1.137 42 A HN 0.459 nan 8.150 nan 0.000 0.617 43 Y N -0.041 120.281 120.300 0.036 0.000 2.263 43 Y HA -0.170 4.373 4.550 -0.011 0.000 0.292 43 Y C 2.336 178.302 175.900 0.110 0.000 1.130 43 Y CA 1.779 59.898 58.100 0.033 0.000 1.179 43 Y CB 0.097 38.540 38.460 -0.029 0.000 0.998 43 Y HN 0.570 nan 8.280 nan 0.000 0.532 44 E N 0.114 120.445 120.200 0.219 0.000 2.072 44 E HA -0.144 4.199 4.350 -0.010 0.000 0.190 44 E C 2.355 179.068 176.600 0.189 0.000 0.982 44 E CA 1.069 57.584 56.400 0.192 0.000 0.803 44 E CB -0.283 29.489 29.700 0.120 0.000 0.755 44 E HN 0.390 nan 8.360 nan 0.000 0.453 45 A N 0.089 122.989 122.820 0.134 0.000 1.908 45 A HA -0.213 4.101 4.320 -0.010 0.000 0.218 45 A C 1.996 179.653 177.584 0.121 0.000 1.181 45 A CA 1.583 53.680 52.037 0.099 0.000 0.627 45 A CB -1.095 17.943 19.000 0.064 0.000 0.818 45 A HN 0.585 nan 8.150 nan 0.000 0.445 46 W N -0.528 120.759 121.300 -0.021 0.000 2.388 46 W HA -0.137 4.518 4.660 -0.009 0.000 0.294 46 W C 1.728 178.248 176.519 0.002 0.000 1.212 46 W CA 1.584 58.903 57.345 -0.044 0.000 1.271 46 W CB -0.421 28.969 29.460 -0.115 0.000 1.126 46 W HN 0.348 nan 8.180 nan 0.000 0.535 47 F N 1.481 121.366 119.950 -0.107 0.000 2.234 47 F HA -0.028 4.493 4.527 -0.011 0.000 0.299 47 F C 2.158 177.796 175.800 -0.271 0.000 1.087 47 F CA 1.867 59.664 58.000 -0.339 0.000 1.340 47 F CB -0.881 38.039 39.000 -0.133 0.000 1.031 47 F HN -0.087 nan 8.300 nan 0.000 0.500 48 A N 0.345 123.032 122.820 -0.223 0.000 2.186 48 A HA -0.108 4.206 4.320 -0.010 0.000 0.219 48 A C 2.159 179.591 177.584 -0.253 0.000 1.159 48 A CA 1.449 53.353 52.037 -0.222 0.000 0.680 48 A CB -1.123 17.843 19.000 -0.055 0.000 0.787 48 A HN 0.522 nan 8.150 nan 0.000 0.467 49 L N -0.738 120.288 121.223 -0.329 0.000 2.418 49 L HA 0.110 4.444 4.340 -0.010 0.000 0.218 49 L C 0.249 176.959 176.870 -0.267 0.000 1.125 49 L CA -0.047 54.650 54.840 -0.237 0.000 0.835 49 L CB -0.275 41.637 42.059 -0.244 0.000 0.953 49 L HN 0.273 nan 8.230 nan 0.000 0.454 50 L N 0.827 121.782 121.223 -0.447 0.000 2.313 50 L HA 0.158 4.492 4.340 -0.010 0.000 0.282 50 L C -0.201 176.585 176.870 -0.141 0.000 1.092 50 L CA -0.473 54.172 54.840 -0.325 0.000 0.831 50 L CB 0.490 42.259 42.059 -0.484 0.000 1.159 50 L HN 0.004 nan 8.230 nan 0.000 0.442 51 D N 3.163 123.536 120.400 -0.046 0.000 2.382 51 D HA 0.025 4.658 4.640 -0.010 0.000 0.240 51 D C 1.008 177.300 176.300 -0.015 0.000 1.146 51 D CA -0.226 53.749 54.000 -0.040 0.000 0.897 51 D CB 1.160 41.949 40.800 -0.019 0.000 1.197 51 D HN 0.330 nan 8.370 nan 0.000 0.432 52 K N 0.947 121.238 120.400 -0.181 0.000 2.360 52 K HA -0.125 4.189 4.320 -0.010 0.000 0.201 52 K C 0.746 177.301 176.600 -0.076 0.000 1.046 52 K CA 0.913 56.994 56.287 -0.344 0.000 0.940 52 K CB 0.011 32.306 32.500 -0.340 0.000 0.748 52 K HN 0.520 nan 8.250 nan 0.000 0.465 53 D N 0.008 120.407 120.400 -0.002 0.000 2.424 53 D HA -0.006 4.627 4.640 -0.010 0.000 0.220 53 D C 0.463 176.834 176.300 0.118 0.000 1.150 53 D CA -0.612 53.418 54.000 0.051 0.000 0.831 53 D CB -0.539 40.272 40.800 0.019 0.000 0.981 53 D HN -0.058 nan 8.370 nan 0.000 0.500 54 I N 2.121 122.785 120.570 0.157 0.000 2.906 54 I HA -0.065 4.099 4.170 -0.010 0.000 0.301 54 I C -0.209 176.087 176.117 0.299 0.000 1.221 54 I CA 0.405 61.831 61.300 0.211 0.000 1.435 54 I CB 0.020 38.139 38.000 0.198 0.000 1.345 54 I HN 0.125 nan 8.210 nan 0.000 0.558 55 H N 7.821 127.005 119.070 0.191 0.000 2.551 55 H HA 0.237 4.787 4.556 -0.010 0.000 0.321 55 H C -1.829 173.688 175.328 0.315 0.000 1.028 55 H CA -0.860 55.318 56.048 0.217 0.000 1.215 55 H CB 0.801 30.642 29.762 0.132 0.000 1.414 55 H HN 0.703 nan 8.280 nan 0.000 0.480 56 Y N 7.152 127.450 120.300 -0.003 0.000 2.376 56 Y HA 0.292 4.836 4.550 -0.010 0.000 0.326 56 Y C -2.014 173.928 175.900 0.069 0.000 0.970 56 Y CA -0.949 57.188 58.100 0.062 0.000 1.248 56 Y CB 0.546 39.102 38.460 0.161 0.000 1.117 56 Y HN 0.527 nan 8.280 nan 0.000 0.476 57 F N 8.124 127.873 119.950 -0.335 0.000 2.539 57 F HA 0.570 5.092 4.527 -0.008 0.000 0.318 57 F C -1.562 174.161 175.800 -0.130 0.000 1.135 57 F CA -1.374 56.503 58.000 -0.206 0.000 0.915 57 F CB 1.705 40.510 39.000 -0.325 0.000 1.176 57 F HN 0.500 nan 8.300 nan 0.000 0.440 58 M N 10.145 129.482 119.600 -0.438 0.000 2.007 58 M HA 0.424 4.897 4.480 -0.010 0.000 0.285 58 M C -2.869 173.076 176.300 -0.591 0.000 0.893 58 M CA -1.909 53.116 55.300 -0.458 0.000 0.925 58 M CB 1.550 34.109 32.600 -0.067 0.000 1.568 58 M HN 0.277 nan 8.290 nan 0.000 0.414 59 P HA 0.192 nan 4.420 nan 0.000 0.274 59 P C -0.859 176.337 177.300 -0.174 0.000 1.246 59 P CA -0.323 62.474 63.100 -0.506 0.000 0.795 59 P CB 0.806 32.356 31.700 -0.250 0.000 1.006 60 L N 0.912 122.031 121.223 -0.174 0.000 2.439 60 L HA 0.346 4.680 4.340 -0.010 0.000 0.269 60 L C 1.254 178.101 176.870 -0.039 0.000 1.179 60 L CA -0.002 54.737 54.840 -0.169 0.000 0.828 60 L CB -0.042 41.903 42.059 -0.190 0.000 1.106 60 L HN 0.405 nan 8.230 nan 0.000 0.467 61 R N 0.772 121.238 120.500 -0.056 0.000 2.561 61 R HA 0.529 4.863 4.340 -0.010 0.000 0.297 61 R C -0.813 175.403 176.300 -0.141 0.000 0.969 61 R CA -0.382 55.589 56.100 -0.214 0.000 0.879 61 R CB 2.003 32.140 30.300 -0.272 0.000 1.178 61 R HN 0.833 nan 8.270 nan 0.000 0.445 62 T N -0.266 114.190 114.554 -0.163 0.000 2.916 62 T HA 0.415 4.759 4.350 -0.010 0.000 0.292 62 T C -0.459 174.190 174.700 -0.085 0.000 1.064 62 T CA -1.065 60.982 62.100 -0.089 0.000 1.011 62 T CB 1.395 70.231 68.868 -0.052 0.000 1.152 62 T HN 0.428 nan 8.240 nan 0.000 0.510 63 N N 2.526 121.195 118.700 -0.051 0.000 2.415 63 N HA 0.275 5.008 4.740 -0.010 0.000 0.246 63 N C -0.490 175.004 175.510 -0.027 0.000 1.078 63 N CA -0.429 52.597 53.050 -0.039 0.000 0.942 63 N CB 0.551 39.021 38.487 -0.027 0.000 1.140 63 N HN 0.377 nan 8.380 nan 0.000 0.501 64 R N 1.607 122.092 120.500 -0.025 0.000 2.711 64 R HA 0.442 4.776 4.340 -0.010 0.000 0.284 64 R C 0.530 176.827 176.300 -0.004 0.000 0.968 64 R CA -0.854 55.240 56.100 -0.010 0.000 0.924 64 R CB 1.180 31.477 30.300 -0.004 0.000 1.162 64 R HN 0.359 nan 8.270 nan 0.000 0.465 65 M N 2.309 121.910 119.600 0.001 0.000 2.250 65 M HA 0.041 4.515 4.480 -0.010 0.000 0.325 65 M C 1.969 178.274 176.300 0.010 0.000 1.084 65 M CA 0.199 55.502 55.300 0.005 0.000 1.161 65 M CB -0.101 32.502 32.600 0.006 0.000 1.481 65 M HN 0.582 nan 8.290 nan 0.000 0.449 66 I N 1.559 122.136 120.570 0.012 0.000 2.145 66 I HA -0.369 3.795 4.170 -0.010 0.000 0.244 66 I C 2.236 178.365 176.117 0.019 0.000 1.075 66 I CA 1.416 62.727 61.300 0.017 0.000 1.332 66 I CB -0.359 37.651 38.000 0.017 0.000 1.033 66 I HN 0.626 nan 8.210 nan 0.000 0.410 67 R N 0.862 121.372 120.500 0.016 0.000 2.211 67 R HA -0.157 4.176 4.340 -0.010 0.000 0.240 67 R C 0.999 177.310 176.300 0.018 0.000 1.144 67 R CA 1.217 57.326 56.100 0.016 0.000 0.992 67 R CB -0.687 29.621 30.300 0.012 0.000 0.869 67 R HN 0.572 nan 8.270 nan 0.000 0.462 68 E N -1.162 119.049 120.200 0.019 0.000 2.734 68 E HA 0.147 4.491 4.350 -0.010 0.000 0.211 68 E C 1.184 177.801 176.600 0.029 0.000 0.991 68 E CA -0.039 56.374 56.400 0.022 0.000 1.065 68 E CB 0.839 30.549 29.700 0.017 0.000 1.047 68 E HN 0.281 nan 8.360 nan 0.000 0.470 69 G N 2.106 110.926 108.800 0.034 0.000 2.470 69 G HA2 -0.281 3.672 3.960 -0.010 0.000 0.220 69 G HA3 -0.281 3.672 3.960 -0.010 0.000 0.220 69 G C 1.466 176.409 174.900 0.072 0.000 1.121 69 G CA 0.627 45.755 45.100 0.046 0.000 0.766 69 G HN 0.285 nan 8.290 nan 0.000 0.553 70 E N 0.855 121.097 120.200 0.070 0.000 2.409 70 E HA -0.058 4.286 4.350 -0.010 0.000 0.198 70 E C 1.852 178.515 176.600 0.104 0.000 1.024 70 E CA 0.418 56.870 56.400 0.088 0.000 0.861 70 E CB -0.411 29.325 29.700 0.060 0.000 0.788 70 E HN 0.494 nan 8.360 nan 0.000 0.521 71 L N 0.790 122.061 121.223 0.080 0.000 2.628 71 L HA 0.201 4.535 4.340 -0.010 0.000 0.229 71 L C 2.302 179.211 176.870 0.066 0.000 1.137 71 L CA -0.004 54.882 54.840 0.076 0.000 0.909 71 L CB -0.155 41.932 42.059 0.047 0.000 1.137 71 L HN 0.087 nan 8.230 nan 0.000 0.470 72 E N 0.914 121.150 120.200 0.061 0.000 2.058 72 E HA -0.175 4.169 4.350 -0.010 0.000 0.194 72 E C -0.100 176.414 176.600 -0.143 0.000 0.997 72 E CA 1.246 57.606 56.400 -0.066 0.000 0.801 72 E CB 0.155 29.782 29.700 -0.121 0.000 0.746 72 E HN 0.346 nan 8.360 nan 0.000 0.450 73 Y N 0.783 121.156 120.300 0.122 0.000 2.334 73 Y HA 0.143 4.687 4.550 -0.010 0.000 0.328 73 Y C 0.514 176.500 175.900 0.145 0.000 1.130 73 Y CA -0.723 57.465 58.100 0.147 0.000 1.163 73 Y CB 1.555 40.191 38.460 0.293 0.000 1.207 73 Y HN -0.028 nan 8.280 nan 0.000 0.471 74 S N 1.111 116.974 115.700 0.272 0.000 2.573 74 S HA 0.467 4.930 4.470 -0.010 0.000 0.277 74 S C 0.445 175.243 174.600 0.330 0.000 1.346 74 S CA -0.349 57.984 58.200 0.222 0.000 1.034 74 S CB 0.760 64.042 63.200 0.136 0.000 0.879 74 S HN 0.903 nan 8.310 nan 0.000 0.528 75 G N 0.641 109.591 108.800 0.249 0.000 2.557 75 G HA2 0.401 4.354 3.960 -0.010 0.000 0.302 75 G HA3 0.401 4.354 3.960 -0.010 0.000 0.302 75 G C -0.223 174.810 174.900 0.221 0.000 1.311 75 G CA -0.717 44.519 45.100 0.227 0.000 1.030 75 G HN 0.675 nan 8.290 nan 0.000 0.509 76 D N -0.617 119.845 120.400 0.102 0.000 2.264 76 D HA -0.037 4.597 4.640 -0.010 0.000 0.208 76 D C 1.961 178.285 176.300 0.040 0.000 0.966 76 D CA 1.015 55.019 54.000 0.007 0.000 0.864 76 D CB 0.305 41.067 40.800 -0.062 0.000 0.933 76 D HN 0.354 nan 8.370 nan 0.000 0.499 77 Q N 0.233 120.068 119.800 0.060 0.000 2.198 77 Q HA 0.115 4.449 4.340 -0.010 0.000 0.209 77 Q C -0.452 175.591 176.000 0.071 0.000 0.848 77 Q CA 0.074 55.909 55.803 0.053 0.000 0.974 77 Q CB 0.919 29.678 28.738 0.034 0.000 1.115 77 Q HN 0.290 nan 8.270 nan 0.000 0.494 78 D N 0.277 120.740 120.400 0.104 0.000 2.384 78 D HA 0.338 4.972 4.640 -0.010 0.000 0.250 78 D C 0.445 176.811 176.300 0.109 0.000 1.029 78 D CA -0.631 53.427 54.000 0.098 0.000 0.990 78 D CB 1.395 42.259 40.800 0.108 0.000 1.175 78 D HN -0.050 nan 8.370 nan 0.000 0.532 79 L N 0.255 121.516 121.223 0.063 0.000 2.482 79 L HA 0.385 4.719 4.340 -0.010 0.000 0.273 79 L C 0.540 177.420 176.870 0.017 0.000 1.228 79 L CA 0.209 55.069 54.840 0.034 0.000 0.827 79 L CB 0.215 42.266 42.059 -0.014 0.000 1.099 79 L HN 0.472 nan 8.230 nan 0.000 0.494 80 A N -0.209 122.590 122.820 -0.035 0.000 2.581 80 A HA 0.427 4.740 4.320 -0.010 0.000 0.290 80 A C 0.156 177.587 177.584 -0.256 0.000 1.119 80 A CA -0.625 51.320 52.037 -0.152 0.000 0.670 80 A CB 0.869 19.900 19.000 0.053 0.000 1.280 80 A HN 0.776 nan 8.150 nan 0.000 0.425 81 H N -0.738 118.243 119.070 -0.148 0.000 2.403 81 H HA 0.213 4.764 4.556 -0.010 0.000 0.298 81 H C -0.557 174.435 175.328 -0.559 0.000 1.059 81 H CA 1.453 57.305 56.048 -0.327 0.000 1.363 81 H CB 0.076 29.649 29.762 -0.315 0.000 1.410 81 H HN 0.451 nan 8.280 nan 0.000 0.528 82 F N 0.240 120.250 119.950 0.099 0.000 2.569 82 F HA 0.293 4.813 4.527 -0.012 0.000 0.312 82 F C -0.578 175.368 175.800 0.244 0.000 1.109 82 F CA -0.987 57.120 58.000 0.180 0.000 0.919 82 F CB 2.563 41.720 39.000 0.261 0.000 1.211 82 F HN -0.203 nan 8.300 nan 0.000 0.446 83 D N 2.703 123.402 120.400 0.499 0.000 2.411 83 D HA 0.183 4.816 4.640 -0.010 0.000 0.239 83 D C -1.190 175.363 176.300 0.423 0.000 1.307 83 D CA -0.172 54.134 54.000 0.510 0.000 0.930 83 D CB 0.660 41.750 40.800 0.483 0.000 1.395 83 D HN 0.429 nan 8.370 nan 0.000 0.536 84 E N 0.720 121.183 120.200 0.439 0.000 2.277 84 E HA 0.535 4.878 4.350 -0.010 0.000 0.266 84 E C 0.243 177.066 176.600 0.371 0.000 0.901 84 E CA -0.722 55.909 56.400 0.385 0.000 0.782 84 E CB 1.898 31.828 29.700 0.383 0.000 1.228 84 E HN 0.433 nan 8.360 nan 0.000 0.424 85 T N -2.890 111.842 114.554 0.298 0.000 2.919 85 T HA 0.218 4.561 4.350 -0.010 0.000 0.282 85 T C 1.082 175.947 174.700 0.274 0.000 1.020 85 T CA -0.576 61.692 62.100 0.279 0.000 0.994 85 T CB 1.304 70.307 68.868 0.224 0.000 1.180 85 T HN 0.524 nan 8.240 nan 0.000 0.566 86 H N 0.054 119.236 119.070 0.187 0.000 2.352 86 H HA -0.112 4.438 4.556 -0.010 0.000 0.299 86 H C 1.875 177.376 175.328 0.289 0.000 1.097 86 H CA 2.473 58.653 56.048 0.221 0.000 1.311 86 H CB 0.074 29.908 29.762 0.119 0.000 1.377 86 H HN 0.881 nan 8.280 nan 0.000 0.504 87 E N -0.332 120.052 120.200 0.306 0.000 2.077 87 E HA -0.144 4.200 4.350 -0.010 0.000 0.193 87 E C 2.187 178.901 176.600 0.189 0.000 0.989 87 E CA 1.978 58.504 56.400 0.210 0.000 0.800 87 E CB 0.096 29.881 29.700 0.141 0.000 0.746 87 E HN 0.645 nan 8.360 nan 0.000 0.452 88 T N -1.163 113.501 114.554 0.183 0.000 2.896 88 T HA -0.097 4.247 4.350 -0.010 0.000 0.263 88 T C 1.930 176.718 174.700 0.145 0.000 1.050 88 T CA 0.745 62.944 62.100 0.165 0.000 1.140 88 T CB -0.085 68.890 68.868 0.178 0.000 0.877 88 T HN -0.005 nan 8.240 nan 0.000 0.457 89 M N 0.595 120.283 119.600 0.147 0.000 2.144 89 M HA 0.001 4.475 4.480 -0.010 0.000 0.260 89 M C 2.126 178.331 176.300 -0.158 0.000 1.067 89 M CA 1.316 56.665 55.300 0.082 0.000 1.095 89 M CB -1.449 31.248 32.600 0.161 0.000 1.365 89 M HN 0.481 nan 8.290 nan 0.000 0.406 90 Y N 0.764 120.858 120.300 -0.342 0.000 2.181 90 Y HA -0.124 4.420 4.550 -0.010 0.000 0.288 90 Y C 2.296 178.012 175.900 -0.307 0.000 1.146 90 Y CA 1.865 59.615 58.100 -0.583 0.000 1.164 90 Y CB -0.590 37.722 38.460 -0.247 0.000 0.982 90 Y HN 0.249 nan 8.280 nan 0.000 0.515 91 G N 0.283 109.118 108.800 0.060 0.000 2.440 91 G HA2 -0.265 3.689 3.960 -0.010 0.000 0.218 91 G HA3 -0.265 3.689 3.960 -0.010 0.000 0.218 91 G C 1.672 176.524 174.900 -0.081 0.000 1.154 91 G CA 0.977 46.087 45.100 0.016 0.000 0.767 91 G HN 0.391 nan 8.290 nan 0.000 0.552 92 R N -0.181 120.295 120.500 -0.040 0.000 2.096 92 R HA 0.023 4.357 4.340 -0.010 0.000 0.235 92 R C 2.432 178.694 176.300 -0.064 0.000 1.127 92 R CA 0.969 57.072 56.100 0.004 0.000 0.968 92 R CB -0.350 30.049 30.300 0.164 0.000 0.861 92 R HN 0.277 nan 8.270 nan 0.000 0.440 93 I N 0.771 121.202 120.570 -0.232 0.000 2.315 93 I HA -0.199 3.965 4.170 -0.010 0.000 0.248 93 I C 2.449 178.352 176.117 -0.356 0.000 1.117 93 I CA 1.247 62.339 61.300 -0.348 0.000 1.404 93 I CB -0.738 36.889 38.000 -0.622 0.000 1.071 93 I HN 0.140 nan 8.210 nan 0.000 0.419 94 R N 1.318 121.562 120.500 -0.426 0.000 2.073 94 R HA -0.204 4.130 4.340 -0.010 0.000 0.234 94 R C 2.381 178.546 176.300 -0.225 0.000 1.134 94 R CA 1.700 57.595 56.100 -0.342 0.000 0.952 94 R CB -0.162 29.931 30.300 -0.345 0.000 0.850 94 R HN 0.228 nan 8.270 nan 0.000 0.433 95 K N -0.275 120.010 120.400 -0.192 0.000 2.026 95 K HA -0.122 4.192 4.320 -0.010 0.000 0.208 95 K C 1.844 178.323 176.600 -0.202 0.000 1.048 95 K CA 1.663 57.845 56.287 -0.175 0.000 0.929 95 K CB -0.298 32.121 32.500 -0.133 0.000 0.713 95 K HN 0.156 nan 8.250 nan 0.000 0.439 96 V N 1.556 121.335 119.914 -0.226 0.000 2.759 96 V HA -0.147 3.967 4.120 -0.010 0.000 0.256 96 V C 1.800 177.733 176.094 -0.267 0.000 1.080 96 V CA 2.300 64.417 62.300 -0.305 0.000 1.101 96 V CB -0.363 31.159 31.823 -0.502 0.000 0.698 96 V HN 0.751 nan 8.190 nan 0.000 0.477 97 T N -3.152 111.278 114.554 -0.205 0.000 3.086 97 T HA 0.128 4.472 4.350 -0.010 0.000 0.250 97 T C 1.008 175.644 174.700 -0.106 0.000 1.074 97 T CA 0.638 62.676 62.100 -0.103 0.000 0.988 97 T CB -0.014 68.816 68.868 -0.063 0.000 0.988 97 T HN 0.348 nan 8.240 nan 0.000 0.530 98 S N 1.152 116.759 115.700 -0.155 0.000 2.528 98 S HA 0.136 4.600 4.470 -0.010 0.000 0.277 98 S C 0.891 175.374 174.600 -0.197 0.000 1.297 98 S CA -0.587 57.508 58.200 -0.175 0.000 1.052 98 S CB 0.362 63.430 63.200 -0.219 0.000 0.917 98 S HN 0.207 nan 8.310 nan 0.000 0.492 99 D N 2.688 122.989 120.400 -0.165 0.000 2.221 99 D HA -0.115 4.519 4.640 -0.010 0.000 0.204 99 D C 1.676 177.756 176.300 -0.366 0.000 0.982 99 D CA 1.486 55.390 54.000 -0.159 0.000 0.857 99 D CB -0.087 40.667 40.800 -0.078 0.000 0.934 99 D HN 0.529 nan 8.370 nan 0.000 0.475 100 V N -2.540 117.040 119.914 -0.557 0.000 3.647 100 V HA 0.376 4.490 4.120 -0.010 0.000 0.279 100 V C 1.186 176.399 176.094 -1.468 0.000 1.314 100 V CA 0.120 61.700 62.300 -1.199 0.000 1.125 100 V CB 0.024 31.459 31.823 -0.646 0.000 0.907 100 V HN -0.010 nan 8.190 nan 0.000 0.434 101 G N 0.121 108.449 108.800 -0.787 0.000 2.741 101 G HA2 0.250 4.203 3.960 -0.010 0.000 0.301 101 G HA3 0.250 4.203 3.960 -0.010 0.000 0.301 101 G C 0.275 174.974 174.900 -0.335 0.000 0.834 101 G CA -0.432 44.358 45.100 -0.518 0.000 1.683 101 G HN 0.621 nan 8.290 nan 0.000 0.506 102 W N 2.175 123.461 121.300 -0.024 0.000 2.381 102 W HA -0.041 4.612 4.660 -0.011 0.000 0.301 102 W C 2.529 179.036 176.519 -0.021 0.000 1.205 102 W CA 0.579 57.913 57.345 -0.018 0.000 1.285 102 W CB 0.006 29.457 29.460 -0.014 0.000 1.133 102 W HN 0.552 nan 8.180 nan 0.000 0.521 103 A N 0.343 123.261 122.820 0.163 0.000 1.997 103 A HA -0.203 4.110 4.320 -0.010 0.000 0.221 103 A C 1.551 179.161 177.584 0.043 0.000 1.172 103 A CA 1.780 53.865 52.037 0.079 0.000 0.645 103 A CB -0.353 18.663 19.000 0.026 0.000 0.813 103 A HN 0.228 nan 8.150 nan 0.000 0.454 104 E N -0.956 119.255 120.200 0.018 0.000 2.887 104 E HA 0.134 4.478 4.350 -0.010 0.000 0.206 104 E C -0.988 175.632 176.600 0.034 0.000 0.983 104 E CA -0.144 56.263 56.400 0.012 0.000 1.141 104 E CB 0.079 29.755 29.700 -0.041 0.000 1.061 104 E HN 0.432 nan 8.360 nan 0.000 0.468 105 N N 1.791 120.538 118.700 0.078 0.000 2.609 105 N HA 0.264 4.997 4.740 -0.010 0.000 0.268 105 N C -2.864 172.746 175.510 0.167 0.000 1.106 105 N CA -1.736 51.380 53.050 0.110 0.000 0.823 105 N CB 1.381 39.920 38.487 0.087 0.000 1.263 105 N HN -0.214 nan 8.380 nan 0.000 0.533 106 P HA 0.238 nan 4.420 nan 0.000 0.269 106 P C -2.580 174.760 177.300 0.066 0.000 1.209 106 P CA -0.774 62.372 63.100 0.076 0.000 0.776 106 P CB 0.123 31.858 31.700 0.059 0.000 0.876 107 P HA 0.045 nan 4.420 nan 0.000 0.272 107 P C -0.393 176.939 177.300 0.053 0.000 1.223 107 P CA 0.040 63.181 63.100 0.068 0.000 0.784 107 P CB 0.575 32.329 31.700 0.091 0.000 0.923 108 S N 1.690 117.420 115.700 0.051 0.000 2.608 108 S HA 0.245 4.709 4.470 -0.010 0.000 0.261 108 S C 0.468 175.087 174.600 0.030 0.000 1.314 108 S CA -0.450 57.772 58.200 0.035 0.000 0.992 108 S CB 0.152 63.368 63.200 0.027 0.000 0.935 108 S HN 0.336 nan 8.310 nan 0.000 0.564 109 R N 1.260 121.776 120.500 0.026 0.000 2.310 109 R HA 0.434 4.768 4.340 -0.010 0.000 0.324 109 R C -0.266 176.060 176.300 0.043 0.000 0.955 109 R CA -0.393 55.717 56.100 0.018 0.000 0.830 109 R CB 1.389 31.703 30.300 0.023 0.000 1.154 109 R HN 0.749 nan 8.270 nan 0.000 0.458 110 T N -0.360 114.205 114.554 0.020 0.000 2.912 110 T HA 0.610 4.953 4.350 -0.010 0.000 0.288 110 T C -0.391 174.332 174.700 0.039 0.000 1.030 110 T CA -1.059 61.061 62.100 0.033 0.000 1.020 110 T CB 2.063 70.926 68.868 -0.008 0.000 1.056 110 T HN 0.296 nan 8.240 nan 0.000 0.480 111 R N 0.787 121.319 120.500 0.052 0.000 2.476 111 R HA 0.446 4.780 4.340 -0.010 0.000 0.305 111 R C -1.603 174.695 176.300 -0.002 0.000 0.965 111 R CA -0.685 55.441 56.100 0.043 0.000 0.867 111 R CB 0.315 30.616 30.300 0.003 0.000 1.176 111 R HN 0.854 nan 8.270 nan 0.000 0.447 112 H N 3.857 122.919 119.070 -0.013 0.000 2.787 112 H HA 0.298 4.849 4.556 -0.008 0.000 0.275 112 H C -0.603 174.751 175.328 0.043 0.000 1.183 112 H CA -0.435 55.614 56.048 0.003 0.000 1.290 112 H CB 0.534 30.250 29.762 -0.076 0.000 1.438 112 H HN 0.281 nan 8.280 nan 0.000 0.487 113 L N 4.364 125.678 121.223 0.152 0.000 2.281 113 L HA 0.284 4.618 4.340 -0.010 0.000 0.285 113 L C -0.707 176.263 176.870 0.167 0.000 1.074 113 L CA -0.300 54.607 54.840 0.112 0.000 0.817 113 L CB 0.442 42.541 42.059 0.066 0.000 1.168 113 L HN 0.343 nan 8.230 nan 0.000 0.434 114 V N 4.832 124.845 119.914 0.165 0.000 2.417 114 V HA 0.700 4.814 4.120 -0.010 0.000 0.291 114 V C -0.004 176.211 176.094 0.201 0.000 1.024 114 V CA -0.157 62.264 62.300 0.202 0.000 0.861 114 V CB 1.443 33.411 31.823 0.243 0.000 0.985 114 V HN 0.879 nan 8.190 nan 0.000 0.436 115 S N 2.975 118.761 115.700 0.142 0.000 2.880 115 S HA 0.501 4.965 4.470 -0.010 0.000 0.308 115 S C -0.427 174.215 174.600 0.069 0.000 1.195 115 S CA -0.450 57.822 58.200 0.119 0.000 0.866 115 S CB 1.141 64.389 63.200 0.081 0.000 1.254 115 S HN 0.889 nan 8.310 nan 0.000 0.571 116 N N -0.068 118.659 118.700 0.045 0.000 2.740 116 N HA -0.128 4.606 4.740 -0.010 0.000 0.248 116 N C -0.723 174.789 175.510 0.004 0.000 1.062 116 N CA 0.829 53.884 53.050 0.009 0.000 0.704 116 N CB -1.762 36.721 38.487 -0.007 0.000 0.968 116 N HN 0.330 nan 8.380 nan 0.000 0.547 117 V N 1.057 120.990 119.914 0.032 0.000 2.439 117 V HA 0.192 4.306 4.120 -0.010 0.000 0.271 117 V C 0.983 177.084 176.094 0.010 0.000 1.040 117 V CA 0.064 62.389 62.300 0.042 0.000 1.002 117 V CB 0.381 32.261 31.823 0.094 0.000 1.000 117 V HN 0.196 nan 8.190 nan 0.000 0.477 118 I N 5.807 126.371 120.570 -0.010 0.000 2.389 118 I HA 0.419 4.583 4.170 -0.010 0.000 0.288 118 I C -0.386 175.785 176.117 0.090 0.000 0.999 118 I CA -0.626 60.698 61.300 0.040 0.000 1.129 118 I CB 1.933 39.985 38.000 0.087 0.000 1.288 118 I HN 0.269 nan 8.210 nan 0.000 0.444 119 V N 6.679 126.666 119.914 0.123 0.000 2.472 119 V HA 0.459 4.572 4.120 -0.010 0.000 0.290 119 V C -0.069 176.177 176.094 0.254 0.000 1.037 119 V CA -0.624 61.752 62.300 0.127 0.000 0.908 119 V CB 1.802 33.614 31.823 -0.018 0.000 0.985 119 V HN 0.641 nan 8.190 nan 0.000 0.454 120 K N 3.428 124.023 120.400 0.325 0.000 2.482 120 K HA 0.430 4.744 4.320 -0.010 0.000 0.251 120 K C -0.506 176.285 176.600 0.318 0.000 0.936 120 K CA -0.610 55.871 56.287 0.324 0.000 0.791 120 K CB 1.949 34.666 32.500 0.362 0.000 1.213 120 K HN 0.793 nan 8.250 nan 0.000 0.428 121 E N 1.801 122.151 120.200 0.250 0.000 2.390 121 E HA 0.068 4.412 4.350 -0.010 0.000 0.261 121 E C 0.170 176.811 176.600 0.070 0.000 1.076 121 E CA -0.059 56.444 56.400 0.171 0.000 0.905 121 E CB 1.051 30.828 29.700 0.128 0.000 0.984 121 E HN 0.729 nan 8.360 nan 0.000 0.427 122 T N -2.841 111.699 114.554 -0.023 0.000 2.841 122 T HA 0.514 4.857 4.350 -0.010 0.000 0.276 122 T C 0.933 175.602 174.700 -0.052 0.000 1.003 122 T CA -0.315 61.766 62.100 -0.032 0.000 0.995 122 T CB 1.398 70.235 68.868 -0.051 0.000 1.260 122 T HN 0.401 nan 8.240 nan 0.000 0.581 123 A N 0.240 123.034 122.820 -0.044 0.000 2.067 123 A HA 0.235 4.549 4.320 -0.010 0.000 0.219 123 A C 1.235 178.783 177.584 -0.060 0.000 1.158 123 A CA 0.634 52.645 52.037 -0.043 0.000 0.661 123 A CB -0.997 17.982 19.000 -0.034 0.000 0.801 123 A HN 0.816 nan 8.150 nan 0.000 0.452 124 T N 2.090 116.594 114.554 -0.083 0.000 2.837 124 T HA 0.477 4.821 4.350 -0.010 0.000 0.285 124 T C -2.749 171.860 174.700 -0.152 0.000 0.984 124 T CA -1.107 60.933 62.100 -0.099 0.000 1.049 124 T CB 1.371 70.183 68.868 -0.093 0.000 0.947 124 T HN 0.026 nan 8.240 nan 0.000 0.472 125 P HA 0.188 nan 4.420 nan 0.000 0.268 125 P C 0.212 177.383 177.300 -0.214 0.000 1.204 125 P CA 0.156 63.163 63.100 -0.154 0.000 0.768 125 P CB 0.267 31.915 31.700 -0.087 0.000 0.842 126 D N -0.811 119.398 120.400 -0.318 0.000 3.079 126 D HA -0.124 4.510 4.640 -0.010 0.000 0.214 126 D C -0.468 175.533 176.300 -0.498 0.000 1.145 126 D CA 1.400 55.201 54.000 -0.332 0.000 0.958 126 D CB -1.619 39.127 40.800 -0.091 0.000 1.117 126 D HN 0.350 nan 8.370 nan 0.000 0.416 127 T N 0.560 114.728 114.554 -0.642 0.000 2.779 127 T HA 0.603 4.947 4.350 -0.010 0.000 0.280 127 T C -0.036 174.287 174.700 -0.627 0.000 0.987 127 T CA -0.376 61.464 62.100 -0.434 0.000 0.966 127 T CB 0.866 69.621 68.868 -0.188 0.000 0.933 127 T HN -0.091 nan 8.240 nan 0.000 0.442 128 F N 1.010 120.986 119.950 0.044 0.000 2.546 128 F HA 0.442 4.963 4.527 -0.010 0.000 0.320 128 F C 0.715 176.548 175.800 0.056 0.000 1.076 128 F CA -1.140 56.882 58.000 0.037 0.000 0.928 128 F CB 1.590 40.580 39.000 -0.016 0.000 1.189 128 F HN 0.382 nan 8.300 nan 0.000 0.465 129 E N 1.975 122.349 120.200 0.290 0.000 2.146 129 E HA 0.520 4.864 4.350 -0.010 0.000 0.282 129 E C -1.340 175.452 176.600 0.320 0.000 0.989 129 E CA -0.460 56.121 56.400 0.302 0.000 0.799 129 E CB 1.682 31.595 29.700 0.355 0.000 1.088 129 E HN 0.349 nan 8.360 nan 0.000 0.397 130 V N 3.825 123.856 119.914 0.195 0.000 2.540 130 V HA 0.280 4.393 4.120 -0.010 0.000 0.302 130 V C -0.286 175.725 176.094 -0.139 0.000 1.035 130 V CA -1.051 61.290 62.300 0.069 0.000 0.873 130 V CB 1.823 33.713 31.823 0.112 0.000 0.992 130 V HN 0.567 nan 8.190 nan 0.000 0.428 131 N N 2.506 120.917 118.700 -0.481 0.000 2.430 131 N HA 0.734 5.468 4.740 -0.010 0.000 0.292 131 N C -0.549 174.829 175.510 -0.219 0.000 1.051 131 N CA -0.075 52.636 53.050 -0.564 0.000 0.917 131 N CB 1.631 39.395 38.487 -1.206 0.000 1.164 131 N HN 0.965 nan 8.380 nan 0.000 0.484 132 S N 1.318 116.941 115.700 -0.129 0.000 2.607 132 S HA 0.863 5.327 4.470 -0.010 0.000 0.273 132 S C -1.161 173.434 174.600 -0.008 0.000 1.148 132 S CA -1.017 57.143 58.200 -0.067 0.000 0.833 132 S CB 1.110 64.236 63.200 -0.124 0.000 1.130 132 S HN 0.631 nan 8.310 nan 0.000 0.470 133 A N 0.978 123.807 122.820 0.014 0.000 2.311 133 A HA 0.963 5.276 4.320 -0.010 0.000 0.334 133 A C -0.643 177.012 177.584 0.119 0.000 1.139 133 A CA -0.866 51.175 52.037 0.008 0.000 0.830 133 A CB 0.399 19.377 19.000 -0.036 0.000 1.234 133 A HN 1.708 nan 8.150 nan 0.000 0.483 134 F N -1.108 118.849 119.950 0.013 0.000 2.645 134 F HA 0.812 5.335 4.527 -0.007 0.000 0.310 134 F C -1.429 174.407 175.800 0.059 0.000 1.102 134 F CA -1.304 56.718 58.000 0.037 0.000 0.952 134 F CB 1.138 40.171 39.000 0.055 0.000 1.326 134 F HN 0.354 nan 8.300 nan 0.000 0.456 135 I N 3.037 123.758 120.570 0.252 0.000 2.418 135 I HA 0.385 4.549 4.170 -0.010 0.000 0.287 135 I C -1.271 175.063 176.117 0.363 0.000 1.008 135 I CA -0.756 60.674 61.300 0.217 0.000 1.104 135 I CB 2.024 40.086 38.000 0.103 0.000 1.264 135 I HN 0.677 nan 8.210 nan 0.000 0.438 136 L N 7.428 128.919 121.223 0.447 0.000 2.255 136 L HA 0.372 4.705 4.340 -0.010 0.000 0.289 136 L C -1.206 175.789 176.870 0.209 0.000 1.046 136 L CA -0.568 54.362 54.840 0.150 0.000 0.816 136 L CB 0.599 42.611 42.059 -0.079 0.000 1.197 136 L HN 0.536 nan 8.230 nan 0.000 0.427 137 Y N 6.028 126.318 120.300 -0.017 0.000 2.404 137 Y HA 0.353 4.894 4.550 -0.016 0.000 0.344 137 Y C -0.254 175.625 175.900 -0.035 0.000 0.970 137 Y CA -0.446 57.640 58.100 -0.023 0.000 1.180 137 Y CB 0.407 38.846 38.460 -0.036 0.000 1.138 137 Y HN 0.489 nan 8.280 nan 0.000 0.510 138 R N 6.858 127.253 120.500 -0.175 0.000 2.310 138 R HA 0.241 4.575 4.340 -0.010 0.000 0.324 138 R C -1.452 174.716 176.300 -0.219 0.000 0.955 138 R CA -0.329 55.716 56.100 -0.091 0.000 0.830 138 R CB 0.858 31.181 30.300 0.038 0.000 1.154 138 R HN 0.892 nan 8.270 nan 0.000 0.458 139 N N 3.982 122.648 118.700 -0.057 0.000 2.372 139 N HA 0.279 5.013 4.740 -0.010 0.000 0.291 139 N C -1.227 174.280 175.510 -0.005 0.000 1.024 139 N CA -0.395 52.635 53.050 -0.032 0.000 0.873 139 N CB 1.702 40.261 38.487 0.120 0.000 1.206 139 N HN 0.574 nan 8.380 nan 0.000 0.486 140 R N 4.526 125.015 120.500 -0.019 0.000 2.686 140 R HA 0.439 4.773 4.340 -0.010 0.000 0.283 140 R C 0.315 176.615 176.300 -0.000 0.000 0.978 140 R CA -0.269 55.830 56.100 -0.002 0.000 0.897 140 R CB 1.056 31.354 30.300 -0.003 0.000 1.192 140 R HN 0.698 nan 8.270 nan 0.000 0.457 141 L N 0.767 121.996 121.223 0.010 0.000 6.706 141 L HA -0.446 3.888 4.340 -0.010 0.000 0.053 141 L C 1.260 178.133 176.870 0.006 0.000 1.950 141 L CA 1.637 56.482 54.840 0.009 0.000 1.620 141 L CB -0.941 41.120 42.059 0.005 0.000 2.781 141 L HN 0.811 nan 8.230 nan 0.000 1.068 142 E N -0.410 119.790 120.200 0.000 0.000 2.060 142 E HA -0.000 4.344 4.350 -0.010 0.000 0.189 142 E C 1.363 177.962 176.600 -0.002 0.000 0.974 142 E CA 1.294 57.694 56.400 -0.000 0.000 0.808 142 E CB 0.114 29.812 29.700 -0.004 0.000 0.768 142 E HN 0.325 nan 8.360 nan 0.000 0.453 143 R N 0.054 120.549 120.500 -0.009 0.000 2.527 143 R HA 0.151 4.485 4.340 -0.010 0.000 0.402 143 R C -0.287 175.995 176.300 -0.030 0.000 0.933 143 R CA -0.058 56.034 56.100 -0.014 0.000 1.171 143 R CB 0.895 31.186 30.300 -0.015 0.000 1.612 143 R HN 0.078 nan 8.270 nan 0.000 0.546 144 Q N 1.582 121.361 119.800 -0.035 0.000 2.288 144 Q HA 0.321 4.655 4.340 -0.010 0.000 0.258 144 Q C -1.104 174.835 176.000 -0.101 0.000 0.957 144 Q CA 0.057 55.825 55.803 -0.060 0.000 0.919 144 Q CB 1.334 30.045 28.738 -0.045 0.000 1.185 144 Q HN -0.117 nan 8.270 nan 0.000 0.408 145 V N 4.676 124.498 119.914 -0.153 0.000 2.577 145 V HA 0.350 4.464 4.120 -0.010 0.000 0.303 145 V C -1.118 174.786 176.094 -0.316 0.000 1.042 145 V CA -0.836 61.294 62.300 -0.284 0.000 0.872 145 V CB 2.102 33.752 31.823 -0.289 0.000 0.998 145 V HN 0.810 nan 8.190 nan 0.000 0.423 146 D N 5.173 125.330 120.400 -0.404 0.000 2.593 146 D HA 0.556 5.190 4.640 -0.010 0.000 0.251 146 D C -0.644 175.238 176.300 -0.695 0.000 1.140 146 D CA -0.121 53.572 54.000 -0.512 0.000 0.855 146 D CB 2.786 43.341 40.800 -0.408 0.000 1.267 146 D HN 0.325 nan 8.370 nan 0.000 0.532 147 I N 2.262 122.421 120.570 -0.684 0.000 2.354 147 I HA 0.376 4.540 4.170 -0.010 0.000 0.292 147 I C -0.581 175.180 176.117 -0.593 0.000 0.989 147 I CA -0.682 60.326 61.300 -0.487 0.000 1.188 147 I CB 0.796 38.654 38.000 -0.237 0.000 1.342 147 I HN 0.102 nan 8.210 nan 0.000 0.457 148 F N 4.522 124.501 119.950 0.048 0.000 2.546 148 F HA 0.818 5.342 4.527 -0.005 0.000 0.320 148 F C 0.239 176.085 175.800 0.077 0.000 1.076 148 F CA -0.711 57.370 58.000 0.135 0.000 0.928 148 F CB 1.895 41.129 39.000 0.390 0.000 1.189 148 F HN 0.398 nan 8.300 nan 0.000 0.465 149 A N 1.145 124.024 122.820 0.098 0.000 2.475 149 A HA 0.986 5.300 4.320 -0.010 0.000 0.301 149 A C -0.434 176.861 177.584 -0.482 0.000 1.059 149 A CA -0.153 51.721 52.037 -0.272 0.000 0.710 149 A CB 1.738 20.638 19.000 -0.166 0.000 1.288 149 A HN 1.277 nan 8.150 nan 0.000 0.408 150 G N 0.061 108.266 108.800 -0.991 0.000 2.325 150 G HA2 0.551 4.504 3.960 -0.010 0.000 0.295 150 G HA3 0.551 4.504 3.960 -0.010 0.000 0.295 150 G C -1.439 173.117 174.900 -0.573 0.000 1.274 150 G CA 0.011 44.728 45.100 -0.638 0.000 0.857 150 G HN 1.244 nan 8.290 nan 0.000 0.499 151 E N -0.798 119.330 120.200 -0.119 0.000 2.336 151 E HA 0.780 5.124 4.350 -0.010 0.000 0.267 151 E C -0.925 175.781 176.600 0.177 0.000 0.906 151 E CA -1.085 55.341 56.400 0.043 0.000 0.781 151 E CB 2.471 32.162 29.700 -0.015 0.000 1.261 151 E HN 0.466 nan 8.360 nan 0.000 0.436 152 R N 1.192 121.776 120.500 0.141 0.000 2.562 152 R HA 0.471 4.805 4.340 -0.010 0.000 0.298 152 R C -0.559 175.745 176.300 0.007 0.000 0.961 152 R CA -0.932 55.205 56.100 0.062 0.000 0.881 152 R CB 1.996 32.311 30.300 0.026 0.000 1.159 152 R HN 0.452 nan 8.270 nan 0.000 0.450 153 R N 2.118 122.637 120.500 0.033 0.000 2.320 153 R HA 0.290 4.623 4.340 -0.010 0.000 0.319 153 R C -1.110 175.268 176.300 0.131 0.000 0.969 153 R CA -0.786 55.360 56.100 0.078 0.000 0.857 153 R CB 1.286 31.684 30.300 0.162 0.000 1.160 153 R HN 0.467 nan 8.270 nan 0.000 0.491 154 D N 1.549 122.039 120.400 0.151 0.000 2.228 154 D HA 0.346 4.980 4.640 -0.010 0.000 0.247 154 D C -0.445 175.962 176.300 0.178 0.000 0.995 154 D CA -0.615 53.498 54.000 0.187 0.000 0.903 154 D CB 2.552 43.507 40.800 0.260 0.000 1.205 154 D HN 0.033 nan 8.370 nan 0.000 0.459 155 V N 2.248 122.259 119.914 0.161 0.000 2.384 155 V HA 0.430 4.544 4.120 -0.010 0.000 0.287 155 V C -0.138 176.018 176.094 0.103 0.000 1.020 155 V CA -0.643 61.737 62.300 0.134 0.000 0.850 155 V CB 1.159 33.054 31.823 0.120 0.000 0.987 155 V HN 0.293 nan 8.190 nan 0.000 0.436 156 L N 5.743 127.019 121.223 0.088 0.000 2.362 156 L HA 0.705 5.039 4.340 -0.010 0.000 0.271 156 L C -0.217 176.751 176.870 0.164 0.000 1.002 156 L CA -0.797 54.070 54.840 0.045 0.000 0.818 156 L CB 2.290 44.231 42.059 -0.197 0.000 1.298 156 L HN 0.554 nan 8.230 nan 0.000 0.420 157 R N 2.068 122.658 120.500 0.150 0.000 2.562 157 R HA 0.534 4.868 4.340 -0.010 0.000 0.298 157 R C -0.664 175.719 176.300 0.138 0.000 0.961 157 R CA -1.032 55.143 56.100 0.126 0.000 0.881 157 R CB 1.933 32.242 30.300 0.016 0.000 1.159 157 R HN 0.497 nan 8.270 nan 0.000 0.450 158 R N 1.016 121.546 120.500 0.051 0.000 2.698 158 R HA 0.237 4.571 4.340 -0.010 0.000 0.266 158 R C -0.372 175.787 176.300 -0.235 0.000 1.026 158 R CA 0.474 56.379 56.100 -0.325 0.000 1.102 158 R CB 0.620 30.772 30.300 -0.247 0.000 0.978 158 R HN 0.717 nan 8.270 nan 0.000 0.436 159 A N 1.550 124.190 122.820 -0.301 0.000 2.574 159 A HA 0.154 4.467 4.320 -0.010 0.000 0.297 159 A C -1.168 176.326 177.584 -0.150 0.000 1.062 159 A CA -0.751 51.186 52.037 -0.167 0.000 0.686 159 A CB 1.725 20.661 19.000 -0.107 0.000 1.285 159 A HN 0.604 nan 8.150 nan 0.000 0.403 160 D N 1.486 121.826 120.400 -0.100 0.000 2.801 160 D HA 0.267 4.900 4.640 -0.010 0.000 0.232 160 D C 0.056 176.324 176.300 -0.053 0.000 1.128 160 D CA 0.312 54.266 54.000 -0.077 0.000 1.003 160 D CB -0.469 40.294 40.800 -0.061 0.000 1.110 160 D HN 0.593 nan 8.370 nan 0.000 0.477 161 N N -0.976 117.696 118.700 -0.046 0.000 2.966 161 N HA 0.230 4.964 4.740 -0.010 0.000 0.314 161 N C 0.532 176.044 175.510 0.004 0.000 1.397 161 N CA -0.757 52.285 53.050 -0.014 0.000 0.776 161 N CB 0.260 38.747 38.487 0.001 0.000 1.576 161 N HN -0.260 nan 8.380 nan 0.000 0.592 162 N N -0.747 117.966 118.700 0.021 0.000 2.609 162 N HA 0.017 4.751 4.740 -0.010 0.000 0.190 162 N C 0.353 175.899 175.510 0.061 0.000 1.157 162 N CA 0.650 53.717 53.050 0.029 0.000 0.918 162 N CB -0.092 38.408 38.487 0.023 0.000 0.978 162 N HN 0.450 nan 8.380 nan 0.000 0.448 163 L N -1.596 119.691 121.223 0.107 0.000 2.749 163 L HA 0.338 4.672 4.340 -0.010 0.000 0.242 163 L C 1.626 178.675 176.870 0.299 0.000 1.103 163 L CA 0.451 55.428 54.840 0.228 0.000 0.906 163 L CB 0.213 42.459 42.059 0.312 0.000 1.228 163 L HN 0.164 nan 8.230 nan 0.000 0.517 164 G N -0.737 108.113 108.800 0.083 0.000 2.217 164 G HA2 -0.284 3.670 3.960 -0.010 0.000 0.246 164 G HA3 -0.284 3.670 3.960 -0.010 0.000 0.246 164 G C 0.223 174.761 174.900 -0.603 0.000 0.990 164 G CA 0.101 45.084 45.100 -0.195 0.000 0.627 164 G HN 0.149 nan 8.290 nan 0.000 0.522 165 F N 0.635 120.504 119.950 -0.135 0.000 2.643 165 F HA 0.720 5.242 4.527 -0.009 0.000 0.314 165 F C 0.388 176.047 175.800 -0.236 0.000 1.096 165 F CA -0.242 57.525 58.000 -0.388 0.000 0.953 165 F CB 2.193 40.562 39.000 -1.052 0.000 1.345 165 F HN 0.390 nan 8.300 nan 0.000 0.468 166 S N 0.540 116.230 115.700 -0.017 0.000 2.599 166 S HA 0.828 5.292 4.470 -0.010 0.000 0.294 166 S C -1.101 173.503 174.600 0.007 0.000 1.094 166 S CA -0.802 57.405 58.200 0.011 0.000 0.931 166 S CB 1.653 64.841 63.200 -0.020 0.000 1.093 166 S HN 0.479 nan 8.310 nan 0.000 0.488 167 I N 2.119 122.715 120.570 0.044 0.000 2.315 167 I HA 0.486 4.650 4.170 -0.010 0.000 0.291 167 I C 1.029 177.189 176.117 0.071 0.000 1.006 167 I CA -0.685 60.667 61.300 0.087 0.000 1.265 167 I CB 1.391 39.482 38.000 0.151 0.000 1.387 167 I HN 0.930 nan 8.210 nan 0.000 0.475 168 A N 6.541 129.412 122.820 0.086 0.000 1.924 168 A HA 0.268 4.582 4.320 -0.010 0.000 0.211 168 A C 0.829 178.493 177.584 0.134 0.000 1.198 168 A CA 0.763 52.852 52.037 0.086 0.000 0.657 168 A CB 0.350 19.389 19.000 0.066 0.000 0.852 168 A HN 0.629 nan 8.150 nan 0.000 0.454 169 K N -0.794 119.699 120.400 0.155 0.000 2.502 169 K HA 0.549 4.863 4.320 -0.010 0.000 0.257 169 K C -1.293 175.418 176.600 0.185 0.000 0.938 169 K CA -0.614 55.788 56.287 0.192 0.000 0.819 169 K CB 2.713 35.330 32.500 0.195 0.000 1.333 169 K HN 0.283 nan 8.250 nan 0.000 0.434 170 R N 1.215 121.812 120.500 0.161 0.000 2.533 170 R HA 0.328 4.662 4.340 -0.010 0.000 0.288 170 R C -1.481 174.806 176.300 -0.022 0.000 1.039 170 R CA -0.249 55.899 56.100 0.079 0.000 0.909 170 R CB 1.913 32.255 30.300 0.070 0.000 1.195 170 R HN 0.569 nan 8.270 nan 0.000 0.438 171 T N 5.613 120.179 114.554 0.020 0.000 2.807 171 T HA 0.485 4.829 4.350 -0.010 0.000 0.279 171 T C -0.433 174.185 174.700 -0.137 0.000 0.993 171 T CA -0.429 61.663 62.100 -0.013 0.000 0.970 171 T CB 0.906 69.872 68.868 0.164 0.000 0.950 171 T HN 0.397 nan 8.240 nan 0.000 0.441 172 I N 3.594 124.014 120.570 -0.250 0.000 2.362 172 I HA 0.361 4.525 4.170 -0.010 0.000 0.289 172 I C -0.365 175.614 176.117 -0.230 0.000 0.994 172 I CA -0.448 60.733 61.300 -0.199 0.000 1.158 172 I CB 1.218 39.049 38.000 -0.282 0.000 1.315 172 I HN 0.376 nan 8.210 nan 0.000 0.451 173 L N 6.980 128.112 121.223 -0.151 0.000 2.264 173 L HA 0.445 4.778 4.340 -0.010 0.000 0.287 173 L C -0.617 176.235 176.870 -0.029 0.000 1.039 173 L CA -0.589 54.176 54.840 -0.126 0.000 0.829 173 L CB 0.933 42.892 42.059 -0.167 0.000 1.211 173 L HN 0.423 nan 8.230 nan 0.000 0.427 174 L N 3.388 124.595 121.223 -0.025 0.000 2.289 174 L HA 0.301 4.634 4.340 -0.010 0.000 0.285 174 L C 0.123 176.984 176.870 -0.014 0.000 1.049 174 L CA 0.037 54.864 54.840 -0.021 0.000 0.804 174 L CB 1.124 43.142 42.059 -0.069 0.000 1.195 174 L HN 0.403 nan 8.230 nan 0.000 0.428 175 D N 6.210 126.593 120.400 -0.029 0.000 2.551 175 D HA 0.448 5.081 4.640 -0.010 0.000 0.223 175 D C -0.451 175.839 176.300 -0.018 0.000 1.144 175 D CA 0.292 54.272 54.000 -0.032 0.000 1.025 175 D CB 0.425 41.193 40.800 -0.054 0.000 1.085 175 D HN 0.568 nan 8.370 nan 0.000 0.506 176 A N 0.570 123.378 122.820 -0.019 0.000 2.582 176 A HA 0.448 4.762 4.320 -0.010 0.000 0.297 176 A C 0.582 178.155 177.584 -0.018 0.000 1.059 176 A CA -0.582 51.447 52.037 -0.014 0.000 0.705 176 A CB 1.114 20.119 19.000 0.008 0.000 1.279 176 A HN 0.225 nan 8.150 nan 0.000 0.404 177 S N 0.544 116.234 115.700 -0.017 0.000 2.460 177 S HA 0.221 4.685 4.470 -0.010 0.000 0.185 177 S C 0.802 175.418 174.600 0.027 0.000 0.908 177 S CA 1.006 59.202 58.200 -0.006 0.000 0.894 177 S CB -0.653 62.532 63.200 -0.024 0.000 0.855 177 S HN 0.872 nan 8.310 nan 0.000 0.574 178 T N 4.130 118.691 114.554 0.011 0.000 2.853 178 T HA 0.341 4.685 4.350 -0.010 0.000 0.298 178 T C -0.414 174.288 174.700 0.004 0.000 0.978 178 T CA -0.243 61.867 62.100 0.017 0.000 1.152 178 T CB -0.024 68.846 68.868 0.002 0.000 0.914 178 T HN 0.122 nan 8.240 nan 0.000 0.539 179 L N 4.781 126.006 121.223 0.003 0.000 2.477 179 L HA 0.126 4.459 4.340 -0.010 0.000 0.272 179 L C 1.366 178.232 176.870 -0.006 0.000 1.157 179 L CA 0.277 55.110 54.840 -0.012 0.000 0.889 179 L CB 0.061 42.093 42.059 -0.046 0.000 1.158 179 L HN 0.695 nan 8.230 nan 0.000 0.473 180 L N 1.088 122.297 121.223 -0.023 0.000 2.418 180 L HA 0.040 4.374 4.340 -0.010 0.000 0.218 180 L C 1.265 178.098 176.870 -0.061 0.000 1.125 180 L CA 0.254 55.059 54.840 -0.059 0.000 0.835 180 L CB -0.198 41.798 42.059 -0.104 0.000 0.953 180 L HN 0.632 nan 8.230 nan 0.000 0.454 181 S N 0.822 116.509 115.700 -0.021 0.000 2.601 181 S HA 0.055 4.519 4.470 -0.010 0.000 0.271 181 S C 1.361 175.982 174.600 0.035 0.000 1.305 181 S CA -0.686 57.527 58.200 0.022 0.000 1.022 181 S CB 0.761 64.080 63.200 0.198 0.000 0.940 181 S HN 0.394 nan 8.310 nan 0.000 0.525 182 N N 2.342 121.056 118.700 0.023 0.000 2.459 182 N HA -0.078 4.656 4.740 -0.010 0.000 0.181 182 N C -0.008 175.518 175.510 0.027 0.000 1.046 182 N CA 0.707 53.767 53.050 0.018 0.000 0.904 182 N CB -0.687 37.804 38.487 0.008 0.000 0.964 182 N HN 0.721 nan 8.380 nan 0.000 0.444 183 N N -0.895 117.835 118.700 0.051 0.000 3.116 183 N HA 0.257 4.991 4.740 -0.010 0.000 0.244 183 N C -1.736 173.821 175.510 0.078 0.000 1.485 183 N CA -0.826 52.247 53.050 0.039 0.000 0.884 183 N CB 0.576 39.075 38.487 0.020 0.000 1.415 183 N HN -0.033 nan 8.380 nan 0.000 0.524 184 L N 1.214 122.459 121.223 0.036 0.000 2.679 184 L HA 0.364 4.698 4.340 -0.010 0.000 0.238 184 L C 0.787 177.691 176.870 0.057 0.000 1.330 184 L CA -0.400 54.489 54.840 0.080 0.000 0.935 184 L CB 0.784 42.918 42.059 0.125 0.000 1.243 184 L HN 0.821 nan 8.230 nan 0.000 0.484 185 S N -0.240 115.445 115.700 -0.024 0.000 2.607 185 S HA 0.070 4.534 4.470 -0.010 0.000 0.224 185 S C 0.864 175.312 174.600 -0.253 0.000 0.969 185 S CA -0.270 57.861 58.200 -0.114 0.000 0.927 185 S CB 0.021 63.178 63.200 -0.071 0.000 0.772 185 S HN 0.513 nan 8.310 nan 0.000 0.533 186 M N 0.011 119.457 119.600 -0.257 0.000 2.494 186 M HA 0.624 5.098 4.480 -0.010 0.000 0.300 186 M C -1.265 174.685 176.300 -0.584 0.000 1.189 186 M CA -0.839 54.241 55.300 -0.366 0.000 0.982 186 M CB -0.352 32.029 32.600 -0.366 0.000 1.534 186 M HN 0.000 nan 8.290 nan 0.000 0.488 187 F N 0.827 120.598 119.950 -0.299 0.000 2.421 187 F HA 0.625 5.146 4.527 -0.010 0.000 0.337 187 F C -0.548 175.046 175.800 -0.342 0.000 1.105 187 F CA -0.270 57.529 58.000 -0.334 0.000 1.049 187 F CB 1.183 39.781 39.000 -0.670 0.000 1.139 187 F HN 0.403 nan 8.300 nan 0.000 0.479 188 F N 0.000 119.962 119.950 0.019 0.000 2.286 188 F HA 0.000 4.519 4.527 -0.013 0.000 0.279 188 F CA 0.000 57.932 58.000 -0.112 0.000 1.383 188 F CB 0.000 38.810 39.000 -0.317 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574