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 2xrx_1_N DATA FIRST_RESID 8 DATA SEQUENCE FFKTFEWPSK AAGLELQNEI EQFYYREAQL LDHRAYEAWF ALLDKDIHYF DATA SEQUENCE MPLRTNRMIR EGELEYSGDQ DLAHFDETHE TMYGRIRKVT SDVGWAENPP DATA SEQUENCE SRTRHLVSNV IVKETATPDT FEVNSAFILY RNRLERQVDI FAGERRDVLR DATA SEQUENCE RADNNLGFSI AKRTILLDAS TLLSNNLSMF F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 F HA 0.000 nan 4.527 nan 0.000 0.279 8 F C 0.000 175.759 175.800 -0.068 0.000 0.967 8 F CA 0.000 57.942 58.000 -0.096 0.000 1.383 8 F CB 0.000 38.928 39.000 -0.120 0.000 1.145 9 F N 0.928 120.868 119.950 -0.017 0.000 2.186 9 F HA -0.018 4.507 4.527 -0.004 0.000 0.299 9 F C 2.556 178.444 175.800 0.146 0.000 1.090 9 F CA 1.131 59.193 58.000 0.103 0.000 1.307 9 F CB 0.112 39.180 39.000 0.113 0.000 1.019 9 F HN 0.304 nan 8.300 nan 0.000 0.489 10 K N 0.278 120.851 120.400 0.287 0.000 2.286 10 K HA -0.194 4.123 4.320 -0.005 0.000 0.203 10 K C 1.635 178.300 176.600 0.107 0.000 1.045 10 K CA 1.650 58.047 56.287 0.184 0.000 0.935 10 K CB -0.258 32.320 32.500 0.131 0.000 0.737 10 K HN 0.230 nan 8.250 nan 0.000 0.460 11 T N 0.441 115.017 114.554 0.037 0.000 2.759 11 T HA -0.152 4.195 4.350 -0.005 0.000 0.269 11 T C 1.427 176.021 174.700 -0.177 0.000 1.042 11 T CA 1.569 63.596 62.100 -0.122 0.000 1.140 11 T CB -0.309 68.460 68.868 -0.165 0.000 0.864 11 T HN 0.241 nan 8.240 nan 0.000 0.455 12 F N 1.116 121.143 119.950 0.128 0.000 2.367 12 F HA 0.153 4.678 4.527 -0.004 0.000 0.298 12 F C 1.431 177.293 175.800 0.104 0.000 1.094 12 F CA 0.096 58.163 58.000 0.112 0.000 1.409 12 F CB -0.070 39.009 39.000 0.131 0.000 1.064 12 F HN 0.125 nan 8.300 nan 0.000 0.528 13 E N 0.447 120.802 120.200 0.259 0.000 2.290 13 E HA -0.057 4.290 4.350 -0.005 0.000 0.277 13 E C -0.981 175.725 176.600 0.177 0.000 1.035 13 E CA -0.629 55.897 56.400 0.210 0.000 0.873 13 E CB 0.429 30.231 29.700 0.171 0.000 1.029 13 E HN 0.238 nan 8.360 nan 0.000 0.419 14 W N 7.269 128.620 121.300 0.083 0.000 2.469 14 W HA 0.108 4.765 4.660 -0.004 0.000 0.321 14 W C -1.413 175.139 176.519 0.054 0.000 1.415 14 W CA -1.876 55.508 57.345 0.063 0.000 1.308 14 W CB 0.786 30.278 29.460 0.055 0.000 1.368 14 W HN 0.498 nan 8.180 nan 0.000 0.546 15 P HA -0.097 nan 4.420 nan 0.000 0.272 15 P C -0.485 176.944 177.300 0.215 0.000 1.542 15 P CA 0.806 63.913 63.100 0.011 0.000 0.846 15 P CB -0.540 31.023 31.700 -0.228 0.000 1.782 16 S N -1.043 114.856 115.700 0.332 0.000 3.400 16 S HA -0.159 4.308 4.470 -0.005 0.000 0.854 16 S C 0.119 174.891 174.600 0.287 0.000 1.167 16 S CA -0.133 58.222 58.200 0.259 0.000 0.985 16 S CB -0.438 62.857 63.200 0.158 0.000 0.666 16 S HN 0.606 nan 8.310 nan 0.000 0.276 17 K N 1.400 121.904 120.400 0.174 0.000 2.350 17 K HA 0.470 4.787 4.320 -0.005 0.000 0.279 17 K C 0.441 177.106 176.600 0.109 0.000 1.027 17 K CA 0.072 56.429 56.287 0.116 0.000 0.969 17 K CB 0.446 32.978 32.500 0.053 0.000 0.954 17 K HN 0.826 nan 8.250 nan 0.000 0.474 18 A N 3.480 126.363 122.820 0.104 0.000 2.451 18 A HA 0.342 4.659 4.320 -0.005 0.000 0.266 18 A C 0.017 177.629 177.584 0.047 0.000 1.119 18 A CA -0.114 51.969 52.037 0.077 0.000 0.786 18 A CB 0.113 19.160 19.000 0.077 0.000 1.061 18 A HN 0.833 nan 8.150 nan 0.000 0.503 19 A N 3.153 125.991 122.820 0.030 0.000 2.488 19 A HA 0.526 4.843 4.320 -0.005 0.000 0.249 19 A C 1.035 178.615 177.584 -0.006 0.000 1.083 19 A CA 0.293 52.328 52.037 -0.002 0.000 0.768 19 A CB -0.162 18.816 19.000 -0.037 0.000 1.017 19 A HN 1.622 nan 8.150 nan 0.000 0.496 20 G N 0.598 109.390 108.800 -0.012 0.000 2.594 20 G HA2 0.350 4.307 3.960 -0.005 0.000 0.243 20 G HA3 0.350 4.307 3.960 -0.005 0.000 0.243 20 G C 0.927 175.819 174.900 -0.014 0.000 1.229 20 G CA -0.543 44.553 45.100 -0.006 0.000 0.843 20 G HN 0.761 nan 8.290 nan 0.000 0.578 21 L N 0.211 121.432 121.223 -0.003 0.000 2.129 21 L HA -0.159 4.178 4.340 -0.005 0.000 0.212 21 L C 2.764 179.629 176.870 -0.009 0.000 1.087 21 L CA 1.487 56.326 54.840 -0.001 0.000 0.757 21 L CB -0.347 41.717 42.059 0.008 0.000 0.896 21 L HN 0.552 nan 8.230 nan 0.000 0.434 22 E N 0.080 120.274 120.200 -0.010 0.000 2.028 22 E HA -0.192 4.155 4.350 -0.005 0.000 0.190 22 E C 1.971 178.553 176.600 -0.031 0.000 0.984 22 E CA 0.831 57.225 56.400 -0.010 0.000 0.800 22 E CB -0.268 29.431 29.700 -0.001 0.000 0.758 22 E HN 0.199 nan 8.360 nan 0.000 0.448 23 L N 0.821 122.008 121.223 -0.060 0.000 2.093 23 L HA -0.183 4.154 4.340 -0.005 0.000 0.208 23 L C 2.282 179.048 176.870 -0.174 0.000 1.085 23 L CA 1.698 56.457 54.840 -0.136 0.000 0.755 23 L CB -0.436 41.504 42.059 -0.198 0.000 0.904 23 L HN 0.060 nan 8.230 nan 0.000 0.435 24 Q N 0.005 119.734 119.800 -0.118 0.000 2.030 24 Q HA -0.270 4.067 4.340 -0.005 0.000 0.204 24 Q C 2.193 178.132 176.000 -0.102 0.000 0.986 24 Q CA 2.351 58.092 55.803 -0.102 0.000 0.843 24 Q CB -0.645 28.065 28.738 -0.046 0.000 0.904 24 Q HN 0.641 nan 8.270 nan 0.000 0.420 25 N N -0.342 118.318 118.700 -0.065 0.000 2.166 25 N HA -0.208 4.529 4.740 -0.005 0.000 0.186 25 N C 1.646 177.109 175.510 -0.078 0.000 1.019 25 N CA 1.371 54.389 53.050 -0.053 0.000 0.856 25 N CB -0.046 38.436 38.487 -0.009 0.000 0.993 25 N HN 0.418 nan 8.380 nan 0.000 0.426 26 E N 0.103 120.264 120.200 -0.065 0.000 2.077 26 E HA -0.130 4.217 4.350 -0.005 0.000 0.193 26 E C 2.015 178.527 176.600 -0.146 0.000 0.989 26 E CA 0.861 57.259 56.400 -0.004 0.000 0.800 26 E CB 0.140 29.894 29.700 0.089 0.000 0.746 26 E HN 0.316 nan 8.360 nan 0.000 0.452 27 I N 1.025 121.376 120.570 -0.366 0.000 2.286 27 I HA -0.174 3.993 4.170 -0.005 0.000 0.245 27 I C 2.082 177.972 176.117 -0.378 0.000 1.104 27 I CA 1.252 62.205 61.300 -0.578 0.000 1.397 27 I CB -1.083 36.578 38.000 -0.564 0.000 1.072 27 I HN 0.197 nan 8.210 nan 0.000 0.417 28 E N 0.511 120.537 120.200 -0.290 0.000 2.058 28 E HA -0.239 4.108 4.350 -0.005 0.000 0.194 28 E C 2.173 178.310 176.600 -0.773 0.000 0.997 28 E CA 1.029 57.150 56.400 -0.464 0.000 0.801 28 E CB -0.049 29.403 29.700 -0.413 0.000 0.746 28 E HN 0.450 nan 8.360 nan 0.000 0.450 29 Q N -0.091 119.467 119.800 -0.402 0.000 2.124 29 Q HA -0.159 4.178 4.340 -0.005 0.000 0.202 29 Q C 2.024 178.001 176.000 -0.038 0.000 0.977 29 Q CA 0.948 56.647 55.803 -0.172 0.000 0.850 29 Q CB -0.378 28.362 28.738 0.003 0.000 0.901 29 Q HN 0.313 nan 8.270 nan 0.000 0.429 30 F N 0.351 120.187 119.950 -0.190 0.000 2.095 30 F HA -0.271 4.253 4.527 -0.004 0.000 0.298 30 F C 1.807 177.563 175.800 -0.074 0.000 1.104 30 F CA 1.323 59.237 58.000 -0.143 0.000 1.232 30 F CB -0.346 38.453 39.000 -0.334 0.000 0.987 30 F HN -0.017 nan 8.300 nan 0.000 0.475 31 Y N -0.653 119.535 120.300 -0.187 0.000 2.242 31 Y HA -0.193 4.354 4.550 -0.005 0.000 0.291 31 Y C 2.400 178.290 175.900 -0.015 0.000 1.137 31 Y CA 1.213 59.207 58.100 -0.176 0.000 1.181 31 Y CB -1.367 37.082 38.460 -0.018 0.000 0.989 31 Y HN 0.110 nan 8.280 nan 0.000 0.527 32 Y N -0.250 120.111 120.300 0.102 0.000 2.224 32 Y HA -0.176 4.372 4.550 -0.005 0.000 0.289 32 Y C 2.418 178.313 175.900 -0.010 0.000 1.146 32 Y CA 0.850 58.980 58.100 0.049 0.000 1.182 32 Y CB -0.939 37.557 38.460 0.060 0.000 0.983 32 Y HN 0.047 nan 8.280 nan 0.000 0.524 33 R N -0.170 120.397 120.500 0.112 0.000 2.153 33 R HA -0.074 4.264 4.340 -0.005 0.000 0.218 33 R C 2.248 178.519 176.300 -0.048 0.000 1.072 33 R CA 0.837 56.956 56.100 0.032 0.000 0.990 33 R CB -0.141 30.180 30.300 0.034 0.000 0.889 33 R HN 0.361 nan 8.270 nan 0.000 0.452 34 E N 0.777 120.883 120.200 -0.156 0.000 2.047 34 E HA -0.178 4.169 4.350 -0.005 0.000 0.191 34 E C 1.865 178.412 176.600 -0.089 0.000 0.987 34 E CA 1.197 57.528 56.400 -0.114 0.000 0.799 34 E CB -0.006 29.557 29.700 -0.227 0.000 0.752 34 E HN 0.331 nan 8.360 nan 0.000 0.449 35 A N 1.319 124.077 122.820 -0.104 0.000 1.908 35 A HA -0.285 4.032 4.320 -0.005 0.000 0.218 35 A C 2.163 179.624 177.584 -0.205 0.000 1.181 35 A CA 1.955 53.868 52.037 -0.207 0.000 0.627 35 A CB -0.774 18.219 19.000 -0.011 0.000 0.818 35 A HN 0.450 nan 8.150 nan 0.000 0.445 36 Q N -0.400 119.331 119.800 -0.116 0.000 2.096 36 Q HA -0.152 4.185 4.340 -0.005 0.000 0.204 36 Q C 2.005 177.909 176.000 -0.161 0.000 0.982 36 Q CA 1.601 57.309 55.803 -0.158 0.000 0.850 36 Q CB -0.263 28.474 28.738 -0.002 0.000 0.901 36 Q HN 0.690 nan 8.270 nan 0.000 0.422 37 L N 0.232 121.408 121.223 -0.078 0.000 2.017 37 L HA -0.226 4.111 4.340 -0.005 0.000 0.208 37 L C 2.458 179.195 176.870 -0.221 0.000 1.073 37 L CA 1.021 55.826 54.840 -0.059 0.000 0.745 37 L CB -0.385 41.703 42.059 0.049 0.000 0.894 37 L HN 0.341 nan 8.230 nan 0.000 0.432 38 L N -0.675 120.337 121.223 -0.350 0.000 2.093 38 L HA -0.186 4.151 4.340 -0.005 0.000 0.208 38 L C 2.018 178.703 176.870 -0.309 0.000 1.085 38 L CA 0.912 55.461 54.840 -0.484 0.000 0.755 38 L CB -0.483 41.124 42.059 -0.754 0.000 0.904 38 L HN 0.276 nan 8.230 nan 0.000 0.435 39 D N -1.392 118.849 120.400 -0.265 0.000 2.277 39 D HA -0.106 4.531 4.640 -0.005 0.000 0.208 39 D C 1.627 177.779 176.300 -0.247 0.000 0.962 39 D CA 1.005 54.880 54.000 -0.208 0.000 0.865 39 D CB 0.016 40.673 40.800 -0.237 0.000 0.939 39 D HN 0.345 nan 8.370 nan 0.000 0.510 40 H N 0.105 119.104 119.070 -0.119 0.000 2.549 40 H HA 0.292 4.845 4.556 -0.005 0.000 0.279 40 H C 0.265 175.472 175.328 -0.201 0.000 1.018 40 H CA -0.035 55.944 56.048 -0.116 0.000 1.175 40 H CB 0.325 30.038 29.762 -0.082 0.000 1.485 40 H HN 0.059 nan 8.280 nan 0.000 0.543 41 R N -0.208 120.117 120.500 -0.291 0.000 3.531 41 R HA -0.145 4.192 4.340 -0.005 0.000 0.280 41 R C 0.102 176.032 176.300 -0.616 0.000 1.130 41 R CA 0.561 56.242 56.100 -0.699 0.000 0.757 41 R CB -2.081 28.040 30.300 -0.298 0.000 1.218 41 R HN 0.277 nan 8.270 nan 0.000 0.454 42 A N 0.462 123.047 122.820 -0.391 0.000 3.056 42 A HA 0.297 4.614 4.320 -0.005 0.000 0.274 42 A C 0.800 178.326 177.584 -0.096 0.000 1.661 42 A CA -0.387 51.556 52.037 -0.157 0.000 1.363 42 A CB -0.410 18.571 19.000 -0.031 0.000 1.139 42 A HN 0.445 nan 8.150 nan 0.000 0.598 43 Y N 0.113 120.451 120.300 0.063 0.000 2.242 43 Y HA -0.189 4.358 4.550 -0.005 0.000 0.291 43 Y C 2.339 178.332 175.900 0.155 0.000 1.137 43 Y CA 1.731 59.871 58.100 0.067 0.000 1.181 43 Y CB 0.065 38.529 38.460 0.006 0.000 0.989 43 Y HN 0.578 nan 8.280 nan 0.000 0.527 44 E N 0.234 120.590 120.200 0.259 0.000 2.051 44 E HA -0.185 4.162 4.350 -0.005 0.000 0.192 44 E C 2.351 179.094 176.600 0.239 0.000 0.991 44 E CA 1.209 57.748 56.400 0.231 0.000 0.799 44 E CB -0.315 29.480 29.700 0.158 0.000 0.748 44 E HN 0.407 nan 8.360 nan 0.000 0.449 45 A N -0.021 122.906 122.820 0.178 0.000 1.908 45 A HA -0.206 4.111 4.320 -0.005 0.000 0.218 45 A C 2.014 179.693 177.584 0.159 0.000 1.181 45 A CA 1.565 53.685 52.037 0.138 0.000 0.627 45 A CB -1.093 17.967 19.000 0.100 0.000 0.818 45 A HN 0.574 nan 8.150 nan 0.000 0.445 46 W N -0.458 120.847 121.300 0.008 0.000 2.379 46 W HA -0.160 4.498 4.660 -0.005 0.000 0.307 46 W C 1.792 178.317 176.519 0.009 0.000 1.200 46 W CA 1.696 59.023 57.345 -0.029 0.000 1.297 46 W CB -0.532 28.871 29.460 -0.094 0.000 1.140 46 W HN 0.342 nan 8.180 nan 0.000 0.507 47 F N 1.571 121.490 119.950 -0.051 0.000 2.202 47 F HA -0.142 4.382 4.527 -0.005 0.000 0.301 47 F C 2.188 177.863 175.800 -0.209 0.000 1.082 47 F CA 2.199 60.044 58.000 -0.257 0.000 1.313 47 F CB -0.836 38.139 39.000 -0.041 0.000 1.024 47 F HN -0.065 nan 8.300 nan 0.000 0.495 48 A N 0.225 122.982 122.820 -0.104 0.000 2.125 48 A HA -0.110 4.207 4.320 -0.005 0.000 0.219 48 A C 2.128 179.584 177.584 -0.213 0.000 1.156 48 A CA 1.550 53.507 52.037 -0.134 0.000 0.671 48 A CB -1.070 17.931 19.000 0.002 0.000 0.794 48 A HN 0.518 nan 8.150 nan 0.000 0.459 49 L N -0.564 120.490 121.223 -0.281 0.000 2.418 49 L HA 0.131 4.468 4.340 -0.005 0.000 0.218 49 L C 0.250 176.956 176.870 -0.274 0.000 1.125 49 L CA -0.179 54.538 54.840 -0.205 0.000 0.835 49 L CB -0.342 41.618 42.059 -0.166 0.000 0.953 49 L HN 0.259 nan 8.230 nan 0.000 0.454 50 L N 0.454 121.387 121.223 -0.484 0.000 2.367 50 L HA 0.135 4.472 4.340 -0.005 0.000 0.275 50 L C 0.328 177.040 176.870 -0.264 0.000 1.129 50 L CA -0.124 54.471 54.840 -0.410 0.000 0.839 50 L CB 0.557 42.259 42.059 -0.595 0.000 1.133 50 L HN 0.057 nan 8.230 nan 0.000 0.453 51 D N 2.159 122.461 120.400 -0.163 0.000 2.344 51 D HA 0.031 4.668 4.640 -0.005 0.000 0.244 51 D C 0.701 176.857 176.300 -0.240 0.000 1.134 51 D CA -0.216 53.680 54.000 -0.173 0.000 0.930 51 D CB 1.313 42.049 40.800 -0.107 0.000 1.175 51 D HN 0.474 nan 8.370 nan 0.000 0.437 52 K N 0.375 120.561 120.400 -0.357 0.000 2.365 52 K HA -0.112 4.205 4.320 -0.005 0.000 0.199 52 K C 0.359 176.801 176.600 -0.263 0.000 1.045 52 K CA 0.873 56.842 56.287 -0.530 0.000 0.962 52 K CB 0.065 32.301 32.500 -0.440 0.000 0.759 52 K HN 0.393 nan 8.250 nan 0.000 0.469 53 D N 0.177 120.473 120.400 -0.173 0.000 2.772 53 D HA 0.097 4.734 4.640 -0.005 0.000 0.272 53 D C -0.034 176.134 176.300 -0.220 0.000 1.314 53 D CA -0.398 53.510 54.000 -0.153 0.000 0.835 53 D CB -0.227 40.533 40.800 -0.067 0.000 1.080 53 D HN 0.037 nan 8.370 nan 0.000 0.482 54 I N 0.976 121.450 120.570 -0.160 0.000 2.648 54 I HA 0.072 4.239 4.170 -0.005 0.000 0.284 54 I C -0.364 175.613 176.117 -0.234 0.000 1.153 54 I CA -0.098 61.152 61.300 -0.084 0.000 1.426 54 I CB 0.399 38.415 38.000 0.026 0.000 1.381 54 I HN 0.198 nan 8.210 nan 0.000 0.571 55 H N 7.670 126.831 119.070 0.151 0.000 2.725 55 H HA 0.133 4.686 4.556 -0.005 0.000 0.283 55 H C -1.458 174.032 175.328 0.269 0.000 1.110 55 H CA -0.416 55.738 56.048 0.176 0.000 1.289 55 H CB 0.666 30.477 29.762 0.083 0.000 1.400 55 H HN 0.551 nan 8.280 nan 0.000 0.493 56 Y N 4.130 124.592 120.300 0.270 0.000 2.454 56 Y HA 0.232 4.779 4.550 -0.005 0.000 0.345 56 Y C -1.418 174.720 175.900 0.397 0.000 0.970 56 Y CA -0.952 57.316 58.100 0.280 0.000 1.204 56 Y CB 0.220 38.812 38.460 0.220 0.000 1.122 56 Y HN 0.411 nan 8.280 nan 0.000 0.514 57 F N 7.802 127.733 119.950 -0.031 0.000 2.536 57 F HA 0.532 5.056 4.527 -0.004 0.000 0.322 57 F C -1.384 174.425 175.800 0.014 0.000 1.144 57 F CA -1.401 56.642 58.000 0.073 0.000 0.924 57 F CB 1.435 40.487 39.000 0.086 0.000 1.181 57 F HN 0.447 nan 8.300 nan 0.000 0.438 58 M N 9.847 129.230 119.600 -0.361 0.000 2.006 58 M HA 0.384 4.861 4.480 -0.005 0.000 0.314 58 M C -2.695 173.274 176.300 -0.552 0.000 0.926 58 M CA -2.075 53.018 55.300 -0.345 0.000 0.906 58 M CB 1.357 33.999 32.600 0.070 0.000 1.422 58 M HN 0.276 nan 8.290 nan 0.000 0.397 59 P HA 0.157 nan 4.420 nan 0.000 0.274 59 P C -0.823 176.433 177.300 -0.073 0.000 1.237 59 P CA -0.253 62.558 63.100 -0.482 0.000 0.793 59 P CB 0.710 32.288 31.700 -0.203 0.000 0.977 60 L N 1.242 122.397 121.223 -0.113 0.000 2.461 60 L HA 0.306 4.643 4.340 -0.005 0.000 0.272 60 L C 1.279 178.156 176.870 0.011 0.000 1.197 60 L CA 0.113 54.904 54.840 -0.082 0.000 0.836 60 L CB -0.120 41.843 42.059 -0.158 0.000 1.105 60 L HN 0.405 nan 8.230 nan 0.000 0.477 61 R N 0.852 121.336 120.500 -0.028 0.000 2.513 61 R HA 0.490 4.827 4.340 -0.005 0.000 0.301 61 R C -0.867 175.339 176.300 -0.156 0.000 0.968 61 R CA -0.390 55.565 56.100 -0.240 0.000 0.872 61 R CB 1.783 31.901 30.300 -0.304 0.000 1.177 61 R HN 0.832 nan 8.270 nan 0.000 0.444 62 T N 0.073 114.517 114.554 -0.184 0.000 2.940 62 T HA 0.433 4.780 4.350 -0.005 0.000 0.288 62 T C -0.295 174.344 174.700 -0.101 0.000 1.045 62 T CA -1.080 60.958 62.100 -0.103 0.000 1.018 62 T CB 1.321 70.148 68.868 -0.069 0.000 1.151 62 T HN 0.408 nan 8.240 nan 0.000 0.529 63 N N 2.293 120.955 118.700 -0.062 0.000 2.406 63 N HA 0.326 5.063 4.740 -0.005 0.000 0.251 63 N C -0.450 175.038 175.510 -0.037 0.000 1.069 63 N CA -0.459 52.562 53.050 -0.049 0.000 0.947 63 N CB 0.699 39.166 38.487 -0.034 0.000 1.111 63 N HN 0.401 nan 8.380 nan 0.000 0.497 64 R N 1.454 121.932 120.500 -0.036 0.000 2.807 64 R HA 0.463 4.800 4.340 -0.005 0.000 0.276 64 R C 0.387 176.680 176.300 -0.012 0.000 0.979 64 R CA -0.837 55.251 56.100 -0.021 0.000 0.928 64 R CB 1.282 31.572 30.300 -0.018 0.000 1.191 64 R HN 0.366 nan 8.270 nan 0.000 0.471 65 M N 2.091 121.688 119.600 -0.005 0.000 2.232 65 M HA 0.066 4.543 4.480 -0.005 0.000 0.321 65 M C 1.939 178.242 176.300 0.005 0.000 1.101 65 M CA -0.075 55.225 55.300 0.000 0.000 1.181 65 M CB 0.103 32.705 32.600 0.002 0.000 1.432 65 M HN 0.469 nan 8.290 nan 0.000 0.457 66 I N 0.868 121.443 120.570 0.008 0.000 2.194 66 I HA -0.292 3.875 4.170 -0.005 0.000 0.246 66 I C 2.193 178.321 176.117 0.019 0.000 1.093 66 I CA 1.671 62.980 61.300 0.015 0.000 1.355 66 I CB -1.072 36.937 38.000 0.015 0.000 1.046 66 I HN 0.691 nan 8.210 nan 0.000 0.413 67 R N 1.222 121.732 120.500 0.016 0.000 2.120 67 R HA -0.122 4.215 4.340 -0.005 0.000 0.234 67 R C 1.434 177.746 176.300 0.020 0.000 1.123 67 R CA 1.194 57.305 56.100 0.018 0.000 0.975 67 R CB -0.309 29.999 30.300 0.014 0.000 0.866 67 R HN 0.415 nan 8.270 nan 0.000 0.446 68 E N -1.474 118.736 120.200 0.017 0.000 2.423 68 E HA 0.153 4.500 4.350 -0.005 0.000 0.198 68 E C 0.942 177.556 176.600 0.023 0.000 1.038 68 E CA 0.127 56.538 56.400 0.019 0.000 1.011 68 E CB 0.539 30.247 29.700 0.012 0.000 1.118 68 E HN 0.436 nan 8.360 nan 0.000 0.451 69 G N 1.873 110.691 108.800 0.029 0.000 2.498 69 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.219 69 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.219 69 G C 1.400 176.333 174.900 0.056 0.000 1.119 69 G CA 0.487 45.609 45.100 0.037 0.000 0.766 69 G HN 0.308 nan 8.290 nan 0.000 0.552 70 E N 0.607 120.841 120.200 0.056 0.000 2.478 70 E HA -0.026 4.322 4.350 -0.005 0.000 0.198 70 E C 1.682 178.327 176.600 0.075 0.000 1.046 70 E CA 0.334 56.776 56.400 0.070 0.000 0.870 70 E CB -0.311 29.423 29.700 0.057 0.000 0.818 70 E HN 0.481 nan 8.360 nan 0.000 0.527 71 L N 0.760 122.015 121.223 0.055 0.000 2.769 71 L HA 0.224 4.561 4.340 -0.005 0.000 0.240 71 L C 2.177 179.062 176.870 0.026 0.000 1.163 71 L CA -0.087 54.781 54.840 0.046 0.000 0.962 71 L CB 0.078 42.154 42.059 0.027 0.000 1.258 71 L HN 0.069 nan 8.230 nan 0.000 0.513 72 E N 0.801 121.011 120.200 0.017 0.000 2.051 72 E HA -0.164 4.183 4.350 -0.005 0.000 0.192 72 E C -0.108 176.365 176.600 -0.213 0.000 0.991 72 E CA 1.281 57.615 56.400 -0.110 0.000 0.799 72 E CB 0.169 29.784 29.700 -0.140 0.000 0.748 72 E HN 0.332 nan 8.360 nan 0.000 0.449 73 Y N 0.662 120.984 120.300 0.037 0.000 2.419 73 Y HA 0.184 4.731 4.550 -0.005 0.000 0.328 73 Y C 0.456 176.387 175.900 0.053 0.000 1.162 73 Y CA -0.804 57.322 58.100 0.042 0.000 1.174 73 Y CB 1.593 40.090 38.460 0.061 0.000 1.228 73 Y HN -0.030 nan 8.280 nan 0.000 0.473 74 S N 0.672 116.499 115.700 0.212 0.000 2.579 74 S HA 0.447 4.914 4.470 -0.005 0.000 0.275 74 S C 0.527 175.258 174.600 0.218 0.000 1.345 74 S CA -0.434 57.861 58.200 0.159 0.000 1.031 74 S CB 0.798 64.060 63.200 0.104 0.000 0.892 74 S HN 0.916 nan 8.310 nan 0.000 0.529 75 G N 0.367 109.260 108.800 0.154 0.000 2.508 75 G HA2 0.229 4.186 3.960 -0.005 0.000 0.278 75 G HA3 0.229 4.186 3.960 -0.005 0.000 0.278 75 G C 0.331 175.299 174.900 0.114 0.000 1.389 75 G CA -0.298 44.877 45.100 0.125 0.000 1.050 75 G HN 0.732 nan 8.290 nan 0.000 0.522 76 D N -1.127 119.293 120.400 0.032 0.000 2.144 76 D HA -0.061 4.576 4.640 -0.005 0.000 0.200 76 D C 2.033 178.327 176.300 -0.010 0.000 0.978 76 D CA 0.944 54.919 54.000 -0.042 0.000 0.833 76 D CB 0.218 40.981 40.800 -0.061 0.000 0.961 76 D HN 0.253 nan 8.370 nan 0.000 0.470 77 Q N 0.616 120.428 119.800 0.019 0.000 2.204 77 Q HA 0.161 4.498 4.340 -0.005 0.000 0.209 77 Q C -0.578 175.450 176.000 0.046 0.000 0.861 77 Q CA 0.049 55.868 55.803 0.027 0.000 0.971 77 Q CB 0.887 29.636 28.738 0.018 0.000 1.095 77 Q HN 0.299 nan 8.270 nan 0.000 0.486 78 D N 0.171 120.613 120.400 0.071 0.000 2.384 78 D HA 0.357 4.994 4.640 -0.005 0.000 0.250 78 D C 0.503 176.854 176.300 0.086 0.000 1.029 78 D CA -0.673 53.370 54.000 0.071 0.000 0.990 78 D CB 1.495 42.340 40.800 0.075 0.000 1.175 78 D HN -0.044 nan 8.370 nan 0.000 0.532 79 L N 0.312 121.561 121.223 0.044 0.000 2.479 79 L HA 0.406 4.743 4.340 -0.005 0.000 0.270 79 L C 0.510 177.376 176.870 -0.006 0.000 1.236 79 L CA 0.189 55.040 54.840 0.018 0.000 0.823 79 L CB 0.343 42.384 42.059 -0.029 0.000 1.098 79 L HN 0.479 nan 8.230 nan 0.000 0.500 80 A N -0.397 122.389 122.820 -0.055 0.000 2.588 80 A HA 0.424 4.741 4.320 -0.005 0.000 0.290 80 A C 0.075 177.492 177.584 -0.279 0.000 1.136 80 A CA -0.616 51.316 52.037 -0.175 0.000 0.681 80 A CB 0.873 19.870 19.000 -0.005 0.000 1.282 80 A HN 0.785 nan 8.150 nan 0.000 0.421 81 H N -0.890 118.092 119.070 -0.146 0.000 2.482 81 H HA 0.252 4.805 4.556 -0.005 0.000 0.286 81 H C -0.715 174.285 175.328 -0.547 0.000 1.017 81 H CA 1.284 57.152 56.048 -0.301 0.000 1.322 81 H CB 0.161 29.765 29.762 -0.263 0.000 1.426 81 H HN 0.440 nan 8.280 nan 0.000 0.546 82 F N 0.233 120.247 119.950 0.105 0.000 2.596 82 F HA 0.265 4.789 4.527 -0.005 0.000 0.311 82 F C -0.789 175.163 175.800 0.254 0.000 1.116 82 F CA -1.019 57.097 58.000 0.195 0.000 0.957 82 F CB 2.661 41.821 39.000 0.267 0.000 1.250 82 F HN -0.227 nan 8.300 nan 0.000 0.444 83 D N 2.678 123.400 120.400 0.537 0.000 2.411 83 D HA 0.201 4.838 4.640 -0.005 0.000 0.239 83 D C -1.283 175.277 176.300 0.433 0.000 1.307 83 D CA -0.194 54.140 54.000 0.556 0.000 0.930 83 D CB 0.730 41.815 40.800 0.475 0.000 1.395 83 D HN 0.355 nan 8.370 nan 0.000 0.536 84 E N 1.035 121.519 120.200 0.473 0.000 2.222 84 E HA 0.449 4.796 4.350 -0.005 0.000 0.267 84 E C 0.290 177.058 176.600 0.279 0.000 0.884 84 E CA -0.646 55.983 56.400 0.382 0.000 0.764 84 E CB 1.835 31.801 29.700 0.442 0.000 1.169 84 E HN 0.434 nan 8.360 nan 0.000 0.413 85 T N -2.130 112.539 114.554 0.192 0.000 2.910 85 T HA 0.191 4.538 4.350 -0.005 0.000 0.279 85 T C 1.167 175.958 174.700 0.151 0.000 0.989 85 T CA -0.544 61.619 62.100 0.106 0.000 0.968 85 T CB 1.189 70.105 68.868 0.080 0.000 1.135 85 T HN 0.535 nan 8.240 nan 0.000 0.562 86 H N -0.034 119.057 119.070 0.034 0.000 2.352 86 H HA -0.115 4.438 4.556 -0.005 0.000 0.299 86 H C 1.978 177.440 175.328 0.223 0.000 1.097 86 H CA 2.409 58.513 56.048 0.093 0.000 1.311 86 H CB 0.103 29.860 29.762 -0.007 0.000 1.377 86 H HN 0.910 nan 8.280 nan 0.000 0.504 87 E N -0.161 120.168 120.200 0.217 0.000 2.051 87 E HA -0.146 4.201 4.350 -0.005 0.000 0.192 87 E C 2.217 178.918 176.600 0.169 0.000 0.991 87 E CA 2.109 58.618 56.400 0.182 0.000 0.799 87 E CB 0.052 29.840 29.700 0.146 0.000 0.748 87 E HN 0.608 nan 8.360 nan 0.000 0.449 88 T N -1.070 113.576 114.554 0.152 0.000 2.904 88 T HA -0.094 4.253 4.350 -0.005 0.000 0.267 88 T C 1.919 176.700 174.700 0.134 0.000 1.059 88 T CA 0.828 63.013 62.100 0.141 0.000 1.137 88 T CB -0.070 68.895 68.868 0.162 0.000 0.879 88 T HN 0.034 nan 8.240 nan 0.000 0.467 89 M N 0.380 120.070 119.600 0.151 0.000 2.213 89 M HA 0.052 4.530 4.480 -0.005 0.000 0.263 89 M C 2.145 178.449 176.300 0.005 0.000 1.062 89 M CA 1.210 56.593 55.300 0.140 0.000 1.105 89 M CB -1.162 31.539 32.600 0.169 0.000 1.385 89 M HN 0.438 nan 8.290 nan 0.000 0.417 90 Y N 0.872 121.038 120.300 -0.224 0.000 2.200 90 Y HA -0.057 4.490 4.550 -0.005 0.000 0.290 90 Y C 2.275 177.967 175.900 -0.347 0.000 1.137 90 Y CA 1.795 59.521 58.100 -0.622 0.000 1.163 90 Y CB -0.852 37.329 38.460 -0.464 0.000 0.988 90 Y HN 0.219 nan 8.280 nan 0.000 0.518 91 G N 0.306 108.946 108.800 -0.265 0.000 2.440 91 G HA2 -0.277 3.681 3.960 -0.005 0.000 0.218 91 G HA3 -0.277 3.681 3.960 -0.005 0.000 0.218 91 G C 1.763 176.523 174.900 -0.234 0.000 1.154 91 G CA 0.952 45.892 45.100 -0.268 0.000 0.767 91 G HN 0.395 nan 8.290 nan 0.000 0.552 92 R N -0.407 120.028 120.500 -0.108 0.000 2.120 92 R HA 0.039 4.376 4.340 -0.005 0.000 0.234 92 R C 2.444 178.705 176.300 -0.064 0.000 1.123 92 R CA 0.981 57.076 56.100 -0.009 0.000 0.975 92 R CB -0.319 30.092 30.300 0.185 0.000 0.866 92 R HN 0.379 nan 8.270 nan 0.000 0.446 93 I N 0.196 120.636 120.570 -0.217 0.000 2.617 93 I HA -0.160 4.007 4.170 -0.005 0.000 0.256 93 I C 2.274 178.183 176.117 -0.347 0.000 1.167 93 I CA 0.932 62.058 61.300 -0.290 0.000 1.469 93 I CB 0.012 37.778 38.000 -0.390 0.000 1.098 93 I HN 0.044 nan 8.210 nan 0.000 0.436 94 R N 0.545 120.765 120.500 -0.467 0.000 2.066 94 R HA -0.208 4.129 4.340 -0.005 0.000 0.232 94 R C 2.284 178.428 176.300 -0.260 0.000 1.131 94 R CA 1.574 57.438 56.100 -0.392 0.000 0.955 94 R CB -0.321 29.701 30.300 -0.464 0.000 0.851 94 R HN 0.255 nan 8.270 nan 0.000 0.432 95 K N 0.716 120.977 120.400 -0.232 0.000 2.026 95 K HA -0.122 4.195 4.320 -0.005 0.000 0.208 95 K C 1.961 178.436 176.600 -0.208 0.000 1.048 95 K CA 1.443 57.612 56.287 -0.197 0.000 0.929 95 K CB -0.248 32.160 32.500 -0.154 0.000 0.713 95 K HN 0.050 nan 8.250 nan 0.000 0.439 96 V N 1.613 121.390 119.914 -0.229 0.000 2.626 96 V HA -0.151 3.966 4.120 -0.005 0.000 0.252 96 V C 1.830 177.782 176.094 -0.238 0.000 1.067 96 V CA 2.328 64.447 62.300 -0.302 0.000 1.081 96 V CB -0.373 31.137 31.823 -0.521 0.000 0.686 96 V HN 0.773 nan 8.190 nan 0.000 0.468 97 T N -2.728 111.720 114.554 -0.178 0.000 3.107 97 T HA 0.121 4.468 4.350 -0.005 0.000 0.249 97 T C 0.994 175.643 174.700 -0.084 0.000 1.096 97 T CA 0.675 62.738 62.100 -0.062 0.000 1.012 97 T CB -0.066 68.790 68.868 -0.020 0.000 0.977 97 T HN 0.369 nan 8.240 nan 0.000 0.527 98 S N 0.667 116.281 115.700 -0.144 0.000 2.565 98 S HA 0.136 4.603 4.470 -0.005 0.000 0.274 98 S C 0.940 175.426 174.600 -0.190 0.000 1.309 98 S CA -0.620 57.478 58.200 -0.170 0.000 1.043 98 S CB 0.556 63.623 63.200 -0.221 0.000 0.939 98 S HN 0.249 nan 8.310 nan 0.000 0.504 99 D N 2.082 122.378 120.400 -0.173 0.000 2.219 99 D HA -0.086 4.551 4.640 -0.005 0.000 0.205 99 D C 1.585 177.656 176.300 -0.382 0.000 0.970 99 D CA 1.397 55.295 54.000 -0.170 0.000 0.851 99 D CB 0.119 40.866 40.800 -0.087 0.000 0.943 99 D HN 0.536 nan 8.370 nan 0.000 0.488 100 V N -2.111 117.469 119.914 -0.558 0.000 3.514 100 V HA 0.380 4.497 4.120 -0.005 0.000 0.301 100 V C 1.027 176.279 176.094 -1.403 0.000 1.346 100 V CA -0.119 61.483 62.300 -1.163 0.000 1.156 100 V CB 0.169 31.615 31.823 -0.628 0.000 1.029 100 V HN -0.051 nan 8.190 nan 0.000 0.428 101 G N 0.087 108.410 108.800 -0.794 0.000 2.639 101 G HA2 0.296 4.253 3.960 -0.005 0.000 0.312 101 G HA3 0.296 4.253 3.960 -0.005 0.000 0.312 101 G C 0.203 174.883 174.900 -0.367 0.000 0.911 101 G CA -0.488 44.292 45.100 -0.533 0.000 1.410 101 G HN 0.621 nan 8.290 nan 0.000 0.469 102 W N 2.190 123.477 121.300 -0.022 0.000 2.402 102 W HA 0.020 4.677 4.660 -0.005 0.000 0.286 102 W C 2.401 178.910 176.519 -0.017 0.000 1.221 102 W CA 0.465 57.801 57.345 -0.015 0.000 1.257 102 W CB 0.145 29.597 29.460 -0.013 0.000 1.120 102 W HN 0.566 nan 8.180 nan 0.000 0.551 103 A N 0.256 123.165 122.820 0.149 0.000 2.070 103 A HA -0.134 4.183 4.320 -0.005 0.000 0.220 103 A C 1.500 179.109 177.584 0.041 0.000 1.159 103 A CA 1.364 53.446 52.037 0.076 0.000 0.656 103 A CB -0.242 18.773 19.000 0.026 0.000 0.800 103 A HN 0.170 nan 8.150 nan 0.000 0.453 104 E N -0.520 119.691 120.200 0.019 0.000 2.995 104 E HA 0.145 4.492 4.350 -0.005 0.000 0.203 104 E C -1.117 175.508 176.600 0.042 0.000 0.980 104 E CA -0.126 56.285 56.400 0.018 0.000 1.172 104 E CB 0.105 29.788 29.700 -0.028 0.000 1.088 104 E HN 0.391 nan 8.360 nan 0.000 0.463 105 N N 1.639 120.390 118.700 0.084 0.000 2.607 105 N HA 0.252 4.989 4.740 -0.005 0.000 0.271 105 N C -2.895 172.722 175.510 0.179 0.000 1.142 105 N CA -1.535 51.584 53.050 0.116 0.000 0.810 105 N CB 1.424 39.961 38.487 0.083 0.000 1.306 105 N HN -0.194 nan 8.380 nan 0.000 0.536 106 P HA 0.233 nan 4.420 nan 0.000 0.269 106 P C -2.509 174.837 177.300 0.078 0.000 1.209 106 P CA -0.670 62.483 63.100 0.087 0.000 0.776 106 P CB 0.225 31.966 31.700 0.070 0.000 0.876 107 P HA 0.095 nan 4.420 nan 0.000 0.274 107 P C -0.420 176.921 177.300 0.068 0.000 1.246 107 P CA -0.127 63.020 63.100 0.079 0.000 0.795 107 P CB 0.666 32.427 31.700 0.102 0.000 1.006 108 S N 0.350 116.090 115.700 0.066 0.000 2.661 108 S HA 0.394 4.861 4.470 -0.005 0.000 0.265 108 S C 0.286 174.923 174.600 0.060 0.000 1.225 108 S CA -0.627 57.604 58.200 0.052 0.000 0.986 108 S CB 0.242 63.464 63.200 0.036 0.000 1.008 108 S HN 0.334 nan 8.310 nan 0.000 0.565 109 R N 1.270 121.805 120.500 0.059 0.000 2.422 109 R HA 0.414 4.751 4.340 -0.005 0.000 0.307 109 R C -0.701 175.647 176.300 0.080 0.000 1.004 109 R CA -0.396 55.747 56.100 0.070 0.000 0.882 109 R CB 1.478 31.827 30.300 0.082 0.000 1.164 109 R HN 0.747 nan 8.270 nan 0.000 0.489 110 T N -0.564 114.023 114.554 0.055 0.000 2.940 110 T HA 0.629 4.976 4.350 -0.005 0.000 0.288 110 T C -0.274 174.444 174.700 0.031 0.000 1.033 110 T CA -1.053 61.063 62.100 0.026 0.000 1.033 110 T CB 2.147 70.991 68.868 -0.040 0.000 1.079 110 T HN 0.296 nan 8.240 nan 0.000 0.496 111 R N 0.650 121.153 120.500 0.005 0.000 2.473 111 R HA 0.397 4.734 4.340 -0.005 0.000 0.303 111 R C -1.666 174.598 176.300 -0.061 0.000 1.002 111 R CA -0.641 55.464 56.100 0.009 0.000 0.884 111 R CB 0.221 30.532 30.300 0.018 0.000 1.173 111 R HN 0.868 nan 8.270 nan 0.000 0.464 112 H N 3.984 123.046 119.070 -0.013 0.000 2.821 112 H HA 0.263 4.816 4.556 -0.005 0.000 0.262 112 H C -0.522 174.831 175.328 0.042 0.000 1.402 112 H CA -0.500 55.553 56.048 0.009 0.000 1.293 112 H CB 0.435 30.156 29.762 -0.069 0.000 1.533 112 H HN 0.236 nan 8.280 nan 0.000 0.528 113 L N 4.341 125.653 121.223 0.148 0.000 2.325 113 L HA 0.195 4.533 4.340 -0.005 0.000 0.284 113 L C -0.690 176.283 176.870 0.172 0.000 1.089 113 L CA -0.094 54.811 54.840 0.109 0.000 0.836 113 L CB 0.063 42.163 42.059 0.069 0.000 1.184 113 L HN 0.290 nan 8.230 nan 0.000 0.444 114 V N 4.719 124.735 119.914 0.170 0.000 2.483 114 V HA 0.799 4.917 4.120 -0.005 0.000 0.295 114 V C 0.148 176.385 176.094 0.238 0.000 1.035 114 V CA -0.259 62.178 62.300 0.229 0.000 0.896 114 V CB 1.380 33.365 31.823 0.270 0.000 0.986 114 V HN 0.871 nan 8.190 nan 0.000 0.447 115 S N 2.543 118.360 115.700 0.196 0.000 2.724 115 S HA 0.459 4.926 4.470 -0.005 0.000 0.278 115 S C -0.657 174.022 174.600 0.132 0.000 1.190 115 S CA -0.352 57.955 58.200 0.179 0.000 0.860 115 S CB 1.084 64.360 63.200 0.127 0.000 1.206 115 S HN 0.919 nan 8.310 nan 0.000 0.507 116 N N -0.167 118.599 118.700 0.110 0.000 2.740 116 N HA -0.129 4.608 4.740 -0.005 0.000 0.248 116 N C -0.751 174.814 175.510 0.091 0.000 1.062 116 N CA 0.905 54.006 53.050 0.085 0.000 0.704 116 N CB -1.658 36.867 38.487 0.065 0.000 0.968 116 N HN 0.381 nan 8.380 nan 0.000 0.547 117 V N 1.027 121.007 119.914 0.109 0.000 2.439 117 V HA 0.238 4.355 4.120 -0.005 0.000 0.271 117 V C 0.881 177.027 176.094 0.087 0.000 1.040 117 V CA 0.015 62.388 62.300 0.121 0.000 1.002 117 V CB 0.374 32.291 31.823 0.158 0.000 1.000 117 V HN 0.187 nan 8.190 nan 0.000 0.477 118 I N 5.875 126.497 120.570 0.088 0.000 2.382 118 I HA 0.413 4.580 4.170 -0.005 0.000 0.286 118 I C -0.406 175.749 176.117 0.064 0.000 1.002 118 I CA -0.513 60.827 61.300 0.067 0.000 1.135 118 I CB 1.883 39.924 38.000 0.068 0.000 1.288 118 I HN 0.268 nan 8.210 nan 0.000 0.448 119 V N 6.526 126.458 119.914 0.031 0.000 2.398 119 V HA 0.441 4.558 4.120 -0.005 0.000 0.286 119 V C -0.042 176.075 176.094 0.039 0.000 1.026 119 V CA -0.723 61.578 62.300 0.003 0.000 0.868 119 V CB 1.628 33.384 31.823 -0.111 0.000 0.982 119 V HN 0.622 nan 8.190 nan 0.000 0.443 120 K N 3.222 123.675 120.400 0.088 0.000 2.324 120 K HA 0.521 4.838 4.320 -0.005 0.000 0.253 120 K C -0.780 175.943 176.600 0.205 0.000 0.932 120 K CA -0.647 55.713 56.287 0.120 0.000 0.799 120 K CB 2.161 34.725 32.500 0.107 0.000 1.154 120 K HN 0.780 nan 8.250 nan 0.000 0.425 121 E N 2.258 122.581 120.200 0.204 0.000 2.146 121 E HA 0.094 4.441 4.350 -0.005 0.000 0.282 121 E C -0.200 176.470 176.600 0.116 0.000 0.989 121 E CA -0.393 56.167 56.400 0.267 0.000 0.799 121 E CB 1.087 30.935 29.700 0.246 0.000 1.088 121 E HN 0.681 nan 8.360 nan 0.000 0.397 122 T N 0.703 115.284 114.554 0.045 0.000 2.793 122 T HA 0.325 4.672 4.350 -0.005 0.000 0.299 122 T C 1.345 176.030 174.700 -0.026 0.000 1.038 122 T CA -0.044 62.054 62.100 -0.004 0.000 0.948 122 T CB 1.009 69.853 68.868 -0.040 0.000 1.231 122 T HN 0.404 nan 8.240 nan 0.000 0.538 123 A N 0.529 123.330 122.820 -0.031 0.000 1.972 123 A HA 0.141 4.458 4.320 -0.005 0.000 0.219 123 A C 1.485 179.036 177.584 -0.054 0.000 1.169 123 A CA 1.212 53.229 52.037 -0.034 0.000 0.635 123 A CB -1.446 17.537 19.000 -0.030 0.000 0.810 123 A HN 0.968 nan 8.150 nan 0.000 0.446 124 T N 0.439 114.944 114.554 -0.081 0.000 2.806 124 T HA 0.514 4.861 4.350 -0.005 0.000 0.290 124 T C -2.823 171.783 174.700 -0.157 0.000 0.966 124 T CA -1.868 60.167 62.100 -0.108 0.000 1.060 124 T CB 1.255 70.052 68.868 -0.119 0.000 0.927 124 T HN 0.023 nan 8.240 nan 0.000 0.485 125 P HA 0.267 nan 4.420 nan 0.000 0.271 125 P C 0.063 177.209 177.300 -0.256 0.000 1.218 125 P CA 0.103 63.115 63.100 -0.147 0.000 0.780 125 P CB 0.188 31.845 31.700 -0.073 0.000 0.901 126 D N -1.367 118.808 120.400 -0.374 0.000 3.059 126 D HA -0.124 4.513 4.640 -0.005 0.000 0.220 126 D C -0.581 175.252 176.300 -0.778 0.000 1.169 126 D CA 1.478 55.191 54.000 -0.478 0.000 0.902 126 D CB -2.009 38.699 40.800 -0.154 0.000 1.116 126 D HN 0.331 nan 8.370 nan 0.000 0.417 127 T N 0.136 114.086 114.554 -1.007 0.000 2.841 127 T HA 0.661 5.008 4.350 -0.005 0.000 0.285 127 T C -0.317 173.882 174.700 -0.835 0.000 0.991 127 T CA -0.508 61.161 62.100 -0.719 0.000 0.966 127 T CB 1.152 69.828 68.868 -0.319 0.000 0.962 127 T HN -0.057 nan 8.240 nan 0.000 0.438 128 F N 0.749 120.695 119.950 -0.007 0.000 2.576 128 F HA 0.461 4.985 4.527 -0.004 0.000 0.313 128 F C 0.537 176.334 175.800 -0.005 0.000 1.078 128 F CA -1.204 56.788 58.000 -0.014 0.000 0.921 128 F CB 1.693 40.667 39.000 -0.044 0.000 1.232 128 F HN 0.357 nan 8.300 nan 0.000 0.459 129 E N 1.892 122.210 120.200 0.197 0.000 2.229 129 E HA 0.509 4.856 4.350 -0.005 0.000 0.283 129 E C -1.225 175.460 176.600 0.142 0.000 1.030 129 E CA -0.485 55.998 56.400 0.138 0.000 0.836 129 E CB 1.820 31.582 29.700 0.104 0.000 1.068 129 E HN 0.306 nan 8.360 nan 0.000 0.401 130 V N 3.688 123.690 119.914 0.147 0.000 2.483 130 V HA 0.250 4.367 4.120 -0.005 0.000 0.297 130 V C -0.440 175.756 176.094 0.169 0.000 1.027 130 V CA -1.012 61.386 62.300 0.163 0.000 0.855 130 V CB 1.705 33.657 31.823 0.214 0.000 0.995 130 V HN 0.575 nan 8.190 nan 0.000 0.424 131 N N 2.784 121.565 118.700 0.135 0.000 2.400 131 N HA 0.737 5.474 4.740 -0.005 0.000 0.288 131 N C -0.507 175.067 175.510 0.107 0.000 1.024 131 N CA -0.097 53.020 53.050 0.112 0.000 0.894 131 N CB 1.628 40.167 38.487 0.087 0.000 1.173 131 N HN 0.924 nan 8.380 nan 0.000 0.487 132 S N 1.550 117.301 115.700 0.084 0.000 2.607 132 S HA 0.872 5.339 4.470 -0.005 0.000 0.273 132 S C -1.212 173.444 174.600 0.093 0.000 1.148 132 S CA -1.005 57.234 58.200 0.064 0.000 0.833 132 S CB 1.276 64.449 63.200 -0.046 0.000 1.130 132 S HN 0.631 nan 8.310 nan 0.000 0.470 133 A N 1.034 123.911 122.820 0.095 0.000 2.337 133 A HA 0.954 5.271 4.320 -0.005 0.000 0.331 133 A C -0.748 176.939 177.584 0.172 0.000 1.137 133 A CA -0.918 51.162 52.037 0.070 0.000 0.807 133 A CB 0.563 19.572 19.000 0.014 0.000 1.250 133 A HN 1.647 nan 8.150 nan 0.000 0.468 134 F N -0.764 119.229 119.950 0.070 0.000 2.626 134 F HA 0.834 5.358 4.527 -0.005 0.000 0.311 134 F C -1.321 174.545 175.800 0.110 0.000 1.088 134 F CA -1.311 56.745 58.000 0.093 0.000 0.949 134 F CB 1.236 40.310 39.000 0.123 0.000 1.322 134 F HN 0.354 nan 8.300 nan 0.000 0.461 135 I N 3.176 123.923 120.570 0.296 0.000 2.436 135 I HA 0.388 4.555 4.170 -0.005 0.000 0.289 135 I C -1.279 175.056 176.117 0.362 0.000 1.010 135 I CA -0.772 60.684 61.300 0.260 0.000 1.098 135 I CB 2.068 40.150 38.000 0.137 0.000 1.266 135 I HN 0.666 nan 8.210 nan 0.000 0.434 136 L N 7.351 128.840 121.223 0.444 0.000 2.264 136 L HA 0.367 4.704 4.340 -0.005 0.000 0.287 136 L C -1.178 175.842 176.870 0.250 0.000 1.039 136 L CA -0.618 54.344 54.840 0.203 0.000 0.829 136 L CB 0.652 42.762 42.059 0.084 0.000 1.211 136 L HN 0.538 nan 8.230 nan 0.000 0.427 137 Y N 5.954 126.264 120.300 0.016 0.000 2.535 137 Y HA 0.324 4.871 4.550 -0.005 0.000 0.349 137 Y C -0.139 175.758 175.900 -0.004 0.000 0.992 137 Y CA -0.445 57.660 58.100 0.009 0.000 1.248 137 Y CB 0.224 38.677 38.460 -0.012 0.000 1.124 137 Y HN 0.490 nan 8.280 nan 0.000 0.520 138 R N 6.423 126.825 120.500 -0.163 0.000 2.255 138 R HA 0.245 4.582 4.340 -0.005 0.000 0.326 138 R C -1.380 174.774 176.300 -0.243 0.000 0.986 138 R CA -0.192 55.853 56.100 -0.092 0.000 0.847 138 R CB 0.720 31.064 30.300 0.073 0.000 1.111 138 R HN 0.847 nan 8.270 nan 0.000 0.452 139 N N 4.345 122.996 118.700 -0.083 0.000 2.346 139 N HA 0.317 5.054 4.740 -0.005 0.000 0.289 139 N C -1.208 174.307 175.510 0.009 0.000 1.027 139 N CA -0.461 52.559 53.050 -0.049 0.000 0.864 139 N CB 1.759 40.311 38.487 0.109 0.000 1.370 139 N HN 0.718 nan 8.380 nan 0.000 0.481 140 R N 3.322 123.820 120.500 -0.003 0.000 2.799 140 R HA 0.566 4.903 4.340 -0.005 0.000 0.270 140 R C 0.301 176.610 176.300 0.015 0.000 1.010 140 R CA -0.551 55.559 56.100 0.016 0.000 0.916 140 R CB 1.016 31.327 30.300 0.018 0.000 1.228 140 R HN 0.442 nan 8.270 nan 0.000 0.469 141 L N -1.132 120.105 121.223 0.024 0.000 6.780 141 L HA -0.413 3.925 4.340 -0.005 0.000 0.053 141 L C 1.485 178.366 176.870 0.018 0.000 1.778 141 L CA 1.533 56.385 54.840 0.020 0.000 1.657 141 L CB -1.042 41.025 42.059 0.014 0.000 2.738 141 L HN 0.870 nan 8.230 nan 0.000 1.065 142 E N -0.354 119.852 120.200 0.011 0.000 2.033 142 E HA -0.044 4.303 4.350 -0.005 0.000 0.189 142 E C 1.557 178.163 176.600 0.011 0.000 0.979 142 E CA 1.481 57.888 56.400 0.011 0.000 0.802 142 E CB 0.080 29.783 29.700 0.006 0.000 0.763 142 E HN 0.355 nan 8.360 nan 0.000 0.449 143 R N -0.054 120.448 120.500 0.003 0.000 2.539 143 R HA 0.129 4.466 4.340 -0.005 0.000 0.342 143 R C -0.035 176.255 176.300 -0.016 0.000 0.941 143 R CA -0.081 56.019 56.100 -0.000 0.000 1.146 143 R CB 0.816 31.115 30.300 -0.003 0.000 1.541 143 R HN 0.087 nan 8.270 nan 0.000 0.525 144 Q N 1.793 121.579 119.800 -0.023 0.000 2.297 144 Q HA 0.222 4.559 4.340 -0.005 0.000 0.267 144 Q C -1.092 174.853 176.000 -0.092 0.000 1.006 144 Q CA 0.308 56.082 55.803 -0.049 0.000 0.896 144 Q CB 1.054 29.771 28.738 -0.035 0.000 1.186 144 Q HN -0.129 nan 8.270 nan 0.000 0.392 145 V N 5.209 125.037 119.914 -0.144 0.000 2.525 145 V HA 0.315 4.433 4.120 -0.005 0.000 0.299 145 V C -1.031 174.876 176.094 -0.311 0.000 1.034 145 V CA -0.785 61.346 62.300 -0.282 0.000 0.863 145 V CB 1.995 33.651 31.823 -0.278 0.000 0.999 145 V HN 0.827 nan 8.190 nan 0.000 0.423 146 D N 5.643 125.815 120.400 -0.379 0.000 2.481 146 D HA 0.519 5.156 4.640 -0.005 0.000 0.246 146 D C -0.542 175.371 176.300 -0.645 0.000 1.109 146 D CA -0.136 53.580 54.000 -0.474 0.000 0.845 146 D CB 2.767 43.365 40.800 -0.337 0.000 1.160 146 D HN 0.324 nan 8.370 nan 0.000 0.534 147 I N 2.208 122.394 120.570 -0.640 0.000 2.359 147 I HA 0.359 4.526 4.170 -0.005 0.000 0.294 147 I C -0.442 175.328 176.117 -0.579 0.000 0.987 147 I CA -0.574 60.469 61.300 -0.429 0.000 1.225 147 I CB 0.729 38.618 38.000 -0.186 0.000 1.366 147 I HN 0.117 nan 8.210 nan 0.000 0.466 148 F N 4.249 124.251 119.950 0.087 0.000 2.563 148 F HA 0.819 5.344 4.527 -0.005 0.000 0.316 148 F C 0.188 176.056 175.800 0.114 0.000 1.076 148 F CA -0.691 57.410 58.000 0.168 0.000 0.921 148 F CB 1.878 41.129 39.000 0.417 0.000 1.209 148 F HN 0.400 nan 8.300 nan 0.000 0.462 149 A N 0.950 123.860 122.820 0.149 0.000 2.498 149 A HA 0.995 5.312 4.320 -0.005 0.000 0.298 149 A C -0.464 176.861 177.584 -0.432 0.000 1.075 149 A CA -0.174 51.748 52.037 -0.191 0.000 0.714 149 A CB 1.784 20.712 19.000 -0.120 0.000 1.299 149 A HN 1.314 nan 8.150 nan 0.000 0.407 150 G N -0.117 108.123 108.800 -0.932 0.000 2.325 150 G HA2 0.541 4.498 3.960 -0.005 0.000 0.295 150 G HA3 0.541 4.498 3.960 -0.005 0.000 0.295 150 G C -1.527 173.035 174.900 -0.563 0.000 1.274 150 G CA -0.021 44.695 45.100 -0.640 0.000 0.857 150 G HN 1.246 nan 8.290 nan 0.000 0.499 151 E N -0.582 119.553 120.200 -0.108 0.000 2.256 151 E HA 0.729 5.076 4.350 -0.005 0.000 0.267 151 E C -0.874 175.872 176.600 0.243 0.000 0.892 151 E CA -1.039 55.409 56.400 0.080 0.000 0.775 151 E CB 2.442 32.168 29.700 0.043 0.000 1.207 151 E HN 0.424 nan 8.360 nan 0.000 0.420 152 R N 2.221 122.875 120.500 0.256 0.000 2.295 152 R HA 0.355 4.692 4.340 -0.005 0.000 0.324 152 R C -0.527 175.847 176.300 0.124 0.000 0.968 152 R CA -0.736 55.472 56.100 0.180 0.000 0.837 152 R CB 1.424 31.801 30.300 0.127 0.000 1.133 152 R HN 0.412 nan 8.270 nan 0.000 0.450 153 R N 2.152 122.716 120.500 0.107 0.000 2.233 153 R HA 0.189 4.526 4.340 -0.005 0.000 0.334 153 R C -0.846 175.531 176.300 0.128 0.000 1.037 153 R CA -0.454 55.708 56.100 0.104 0.000 0.920 153 R CB 0.602 30.944 30.300 0.070 0.000 1.137 153 R HN 0.428 nan 8.270 nan 0.000 0.492 154 D N 1.147 121.646 120.400 0.165 0.000 2.272 154 D HA 0.326 4.963 4.640 -0.005 0.000 0.247 154 D C -0.596 175.794 176.300 0.150 0.000 0.990 154 D CA -0.530 53.585 54.000 0.191 0.000 0.931 154 D CB 2.189 43.167 40.800 0.298 0.000 1.195 154 D HN 0.026 nan 8.370 nan 0.000 0.477 155 V N 2.231 122.225 119.914 0.132 0.000 2.350 155 V HA 0.347 4.464 4.120 -0.005 0.000 0.285 155 V C -0.288 175.852 176.094 0.077 0.000 1.014 155 V CA -0.638 61.718 62.300 0.094 0.000 0.831 155 V CB 0.960 32.823 31.823 0.067 0.000 1.000 155 V HN 0.293 nan 8.190 nan 0.000 0.433 156 L N 5.852 127.116 121.223 0.068 0.000 2.317 156 L HA 0.684 5.021 4.340 -0.005 0.000 0.281 156 L C 0.099 177.013 176.870 0.072 0.000 1.024 156 L CA -0.659 54.191 54.840 0.017 0.000 0.810 156 L CB 1.734 43.697 42.059 -0.160 0.000 1.240 156 L HN 0.507 nan 8.230 nan 0.000 0.427 157 R N 2.468 122.994 120.500 0.044 0.000 2.637 157 R HA 0.483 4.820 4.340 -0.005 0.000 0.291 157 R C -0.606 175.734 176.300 0.067 0.000 0.963 157 R CA -1.117 54.986 56.100 0.005 0.000 0.901 157 R CB 1.967 32.227 30.300 -0.066 0.000 1.160 157 R HN 0.485 nan 8.270 nan 0.000 0.457 158 R N 1.169 121.674 120.500 0.009 0.000 2.538 158 R HA 0.192 4.529 4.340 -0.005 0.000 0.282 158 R C -0.411 175.766 176.300 -0.205 0.000 1.009 158 R CA 0.412 56.385 56.100 -0.211 0.000 1.063 158 R CB 0.838 31.036 30.300 -0.171 0.000 0.945 158 R HN 0.706 nan 8.270 nan 0.000 0.414 159 A N 1.884 124.542 122.820 -0.269 0.000 2.566 159 A HA 0.236 4.553 4.320 -0.005 0.000 0.292 159 A C -0.839 176.645 177.584 -0.168 0.000 1.112 159 A CA -0.697 51.236 52.037 -0.175 0.000 0.707 159 A CB 1.705 20.629 19.000 -0.127 0.000 1.302 159 A HN 0.549 nan 8.150 nan 0.000 0.409 160 D N 0.704 121.034 120.400 -0.117 0.000 3.168 160 D HA 0.237 4.874 4.640 -0.005 0.000 0.255 160 D C 0.110 176.370 176.300 -0.068 0.000 1.314 160 D CA 0.021 53.965 54.000 -0.094 0.000 0.900 160 D CB -0.381 40.372 40.800 -0.078 0.000 1.072 160 D HN 0.581 nan 8.370 nan 0.000 0.487 161 N N -1.352 117.311 118.700 -0.062 0.000 2.725 161 N HA 0.196 4.934 4.740 -0.005 0.000 0.312 161 N C 0.904 176.410 175.510 -0.006 0.000 1.295 161 N CA -0.610 52.424 53.050 -0.028 0.000 0.914 161 N CB 0.219 38.696 38.487 -0.016 0.000 1.177 161 N HN -0.299 nan 8.380 nan 0.000 0.601 162 N N -0.955 117.756 118.700 0.019 0.000 2.223 162 N HA -0.051 4.686 4.740 -0.005 0.000 0.185 162 N C 0.984 176.531 175.510 0.061 0.000 1.016 162 N CA 0.918 53.989 53.050 0.034 0.000 0.863 162 N CB -0.323 38.188 38.487 0.040 0.000 0.983 162 N HN 0.441 nan 8.380 nan 0.000 0.429 163 L N -1.410 119.878 121.223 0.108 0.000 2.408 163 L HA 0.281 4.618 4.340 -0.005 0.000 0.215 163 L C 1.598 178.581 176.870 0.187 0.000 1.081 163 L CA 0.852 55.816 54.840 0.207 0.000 0.840 163 L CB -0.083 42.190 42.059 0.357 0.000 1.002 163 L HN 0.274 nan 8.230 nan 0.000 0.468 164 G N -1.719 107.097 108.800 0.026 0.000 2.184 164 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.206 164 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.206 164 G C 0.144 174.655 174.900 -0.648 0.000 0.995 164 G CA -0.330 44.607 45.100 -0.272 0.000 0.651 164 G HN 0.115 nan 8.290 nan 0.000 0.511 165 F N 1.127 120.974 119.950 -0.172 0.000 2.601 165 F HA 0.689 5.213 4.527 -0.005 0.000 0.309 165 F C 0.395 176.020 175.800 -0.293 0.000 1.089 165 F CA -0.333 57.421 58.000 -0.410 0.000 0.940 165 F CB 2.342 40.714 39.000 -1.048 0.000 1.273 165 F HN 0.297 nan 8.300 nan 0.000 0.450 166 S N 1.593 117.260 115.700 -0.055 0.000 2.537 166 S HA 0.803 5.270 4.470 -0.005 0.000 0.301 166 S C -0.897 173.686 174.600 -0.029 0.000 1.092 166 S CA -0.759 57.419 58.200 -0.036 0.000 1.048 166 S CB 1.419 64.577 63.200 -0.070 0.000 1.053 166 S HN 0.494 nan 8.310 nan 0.000 0.501 167 I N 2.571 123.151 120.570 0.017 0.000 2.291 167 I HA 0.396 4.563 4.170 -0.005 0.000 0.290 167 I C 1.086 177.225 176.117 0.037 0.000 1.050 167 I CA -0.603 60.738 61.300 0.069 0.000 1.245 167 I CB 1.062 39.150 38.000 0.146 0.000 1.405 167 I HN 0.928 nan 8.210 nan 0.000 0.478 168 A N 5.989 128.838 122.820 0.047 0.000 2.044 168 A HA 0.172 4.489 4.320 -0.005 0.000 0.213 168 A C 0.896 178.544 177.584 0.106 0.000 1.169 168 A CA 0.721 52.785 52.037 0.044 0.000 0.724 168 A CB 0.254 19.268 19.000 0.023 0.000 0.840 168 A HN 0.665 nan 8.150 nan 0.000 0.463 169 K N -0.711 119.771 120.400 0.138 0.000 2.543 169 K HA 0.496 4.813 4.320 -0.005 0.000 0.255 169 K C -1.542 175.170 176.600 0.187 0.000 0.934 169 K CA -0.640 55.756 56.287 0.182 0.000 0.810 169 K CB 1.701 34.292 32.500 0.153 0.000 1.315 169 K HN 0.237 nan 8.250 nan 0.000 0.433 170 R N 2.299 122.920 120.500 0.201 0.000 2.515 170 R HA 0.352 4.689 4.340 -0.005 0.000 0.291 170 R C -1.643 174.701 176.300 0.074 0.000 1.046 170 R CA -0.349 55.835 56.100 0.140 0.000 0.914 170 R CB 2.019 32.413 30.300 0.156 0.000 1.191 170 R HN 0.547 nan 8.270 nan 0.000 0.435 171 T N 6.021 120.626 114.554 0.085 0.000 2.770 171 T HA 0.422 4.769 4.350 -0.005 0.000 0.283 171 T C -0.217 174.483 174.700 0.000 0.000 0.988 171 T CA -0.442 61.706 62.100 0.080 0.000 0.957 171 T CB 0.716 69.677 68.868 0.155 0.000 0.930 171 T HN 0.394 nan 8.240 nan 0.000 0.443 172 I N 3.986 124.503 120.570 -0.088 0.000 2.297 172 I HA 0.282 4.449 4.170 -0.005 0.000 0.291 172 I C -0.087 176.010 176.117 -0.033 0.000 1.033 172 I CA -0.282 60.992 61.300 -0.044 0.000 1.253 172 I CB 0.660 38.556 38.000 -0.174 0.000 1.396 172 I HN 0.399 nan 8.210 nan 0.000 0.476 173 L N 7.045 128.293 121.223 0.042 0.000 2.259 173 L HA 0.383 4.720 4.340 -0.005 0.000 0.288 173 L C -0.451 176.472 176.870 0.088 0.000 1.051 173 L CA -0.634 54.251 54.840 0.075 0.000 0.824 173 L CB 0.733 42.817 42.059 0.042 0.000 1.206 173 L HN 0.414 nan 8.230 nan 0.000 0.429 174 L N 3.329 124.598 121.223 0.076 0.000 2.312 174 L HA 0.256 4.593 4.340 -0.005 0.000 0.281 174 L C 0.247 177.138 176.870 0.035 0.000 1.070 174 L CA 0.128 54.984 54.840 0.027 0.000 0.805 174 L CB 1.045 43.083 42.059 -0.034 0.000 1.174 174 L HN 0.393 nan 8.230 nan 0.000 0.434 175 D N 5.411 125.811 120.400 0.002 0.000 2.558 175 D HA 0.489 5.126 4.640 -0.005 0.000 0.221 175 D C -0.360 175.939 176.300 -0.002 0.000 1.143 175 D CA 0.313 54.309 54.000 -0.007 0.000 1.010 175 D CB 0.386 41.166 40.800 -0.034 0.000 1.068 175 D HN 0.572 nan 8.370 nan 0.000 0.511 176 A N 0.191 123.007 122.820 -0.005 0.000 2.597 176 A HA 0.519 4.836 4.320 -0.005 0.000 0.292 176 A C 0.527 178.100 177.584 -0.020 0.000 1.057 176 A CA -0.416 51.615 52.037 -0.010 0.000 0.674 176 A CB 1.057 20.062 19.000 0.009 0.000 1.278 176 A HN 0.198 nan 8.150 nan 0.000 0.416 177 S N -0.287 115.401 115.700 -0.019 0.000 2.998 177 S HA 0.251 4.718 4.470 -0.005 0.000 0.208 177 S C 0.662 175.275 174.600 0.022 0.000 0.876 177 S CA 1.009 59.203 58.200 -0.010 0.000 0.836 177 S CB -0.454 62.728 63.200 -0.029 0.000 0.817 177 S HN 0.924 nan 8.310 nan 0.000 0.631 178 T N 4.170 118.728 114.554 0.008 0.000 2.834 178 T HA 0.456 4.803 4.350 -0.005 0.000 0.298 178 T C -0.536 174.165 174.700 0.001 0.000 0.966 178 T CA -0.273 61.836 62.100 0.015 0.000 1.141 178 T CB 0.261 69.130 68.868 0.003 0.000 0.905 178 T HN 0.134 nan 8.240 nan 0.000 0.535 179 L N 4.311 125.534 121.223 -0.000 0.000 2.410 179 L HA 0.174 4.511 4.340 -0.005 0.000 0.273 179 L C 1.243 178.114 176.870 0.002 0.000 1.144 179 L CA 0.380 55.215 54.840 -0.009 0.000 0.863 179 L CB 0.268 42.296 42.059 -0.052 0.000 1.140 179 L HN 0.675 nan 8.230 nan 0.000 0.463 180 L N 1.123 122.336 121.223 -0.015 0.000 2.592 180 L HA 0.152 4.489 4.340 -0.005 0.000 0.227 180 L C 1.027 177.860 176.870 -0.062 0.000 1.127 180 L CA 0.136 54.941 54.840 -0.058 0.000 0.884 180 L CB -0.137 41.858 42.059 -0.107 0.000 1.065 180 L HN 0.600 nan 8.230 nan 0.000 0.457 181 S N 0.528 116.229 115.700 0.002 0.000 2.617 181 S HA 0.147 4.615 4.470 -0.005 0.000 0.283 181 S C 1.268 175.903 174.600 0.059 0.000 1.189 181 S CA -0.760 57.469 58.200 0.049 0.000 1.036 181 S CB 0.925 64.276 63.200 0.253 0.000 1.014 181 S HN 0.372 nan 8.310 nan 0.000 0.522 182 N N 2.660 121.384 118.700 0.040 0.000 2.309 182 N HA -0.080 4.657 4.740 -0.005 0.000 0.182 182 N C 0.127 175.660 175.510 0.037 0.000 1.018 182 N CA 0.991 54.059 53.050 0.029 0.000 0.876 182 N CB -0.752 37.745 38.487 0.016 0.000 0.972 182 N HN 0.718 nan 8.380 nan 0.000 0.434 183 N N -0.824 117.911 118.700 0.058 0.000 3.204 183 N HA 0.366 5.104 4.740 -0.005 0.000 0.285 183 N C -1.466 174.088 175.510 0.073 0.000 1.536 183 N CA -0.878 52.198 53.050 0.044 0.000 0.832 183 N CB 0.815 39.315 38.487 0.021 0.000 1.645 183 N HN -0.017 nan 8.380 nan 0.000 0.586 184 L N 0.915 122.158 121.223 0.033 0.000 2.637 184 L HA 0.369 4.706 4.340 -0.005 0.000 0.241 184 L C 0.580 177.447 176.870 -0.004 0.000 1.398 184 L CA -0.400 54.476 54.840 0.059 0.000 0.895 184 L CB 0.833 42.978 42.059 0.144 0.000 1.183 184 L HN 0.815 nan 8.230 nan 0.000 0.497 185 S N -0.236 115.418 115.700 -0.077 0.000 2.650 185 S HA 0.111 4.578 4.470 -0.005 0.000 0.219 185 S C 0.739 175.140 174.600 -0.331 0.000 0.960 185 S CA -0.334 57.763 58.200 -0.171 0.000 0.925 185 S CB 0.007 63.150 63.200 -0.096 0.000 0.775 185 S HN 0.503 nan 8.310 nan 0.000 0.525 186 M N -0.224 119.156 119.600 -0.366 0.000 2.811 186 M HA 0.689 5.166 4.480 -0.005 0.000 0.303 186 M C -1.466 174.392 176.300 -0.737 0.000 1.227 186 M CA -1.078 53.933 55.300 -0.481 0.000 0.874 186 M CB -0.079 32.275 32.600 -0.411 0.000 1.681 186 M HN -0.001 nan 8.290 nan 0.000 0.500 187 F N 0.280 120.006 119.950 -0.374 0.000 2.492 187 F HA 0.711 5.235 4.527 -0.005 0.000 0.327 187 F C -0.682 174.855 175.800 -0.438 0.000 1.079 187 F CA -0.344 57.423 58.000 -0.389 0.000 0.967 187 F CB 1.681 40.269 39.000 -0.688 0.000 1.169 187 F HN 0.438 nan 8.300 nan 0.000 0.472 188 F N 0.000 120.018 119.950 0.113 0.000 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