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 2ime_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVDFYFDFL SPFSYLANQR LSKLAQDYGL TIRYNAIDLA RVKIAIGNVG DATA SEQUENCE PSNRDLKVKL DYLKVDLQRW AQLYGIPLVF PANYNSRRMN IGFYYSGAEA DATA SEQUENCE QAAAYVNVVF NAVWGEGIAP DLESLPALVS EKLGWDRSAF EHFLSSNAAT DATA SEQUENCE ERYDEQTHAA IERKVFGVPT MFLGDEMWWG NDRLFMLESA MGRLCRQNAD DATA SEQUENCE LSS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.044 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 I N 4.741 125.344 120.570 0.055 0.000 2.406 2 I HA 0.594 4.764 4.170 0.001 0.000 0.290 2 I C -0.950 175.215 176.117 0.079 0.000 0.999 2 I CA -1.064 60.270 61.300 0.058 0.000 1.124 2 I CB 2.017 40.054 38.000 0.062 0.000 1.289 2 I HN 0.418 nan 8.210 nan 0.000 0.441 3 V N 5.067 125.018 119.914 0.061 0.000 2.459 3 V HA 0.308 4.428 4.120 0.001 0.000 0.295 3 V C -0.515 175.642 176.094 0.105 0.000 1.029 3 V CA -0.721 61.641 62.300 0.103 0.000 0.874 3 V CB 1.968 33.818 31.823 0.045 0.000 0.985 3 V HN 0.574 nan 8.190 nan 0.000 0.438 4 D N 4.116 124.639 120.400 0.206 0.000 2.277 4 D HA 0.333 4.973 4.640 0.001 0.000 0.249 4 D C -0.738 175.725 176.300 0.272 0.000 1.134 4 D CA 0.050 54.148 54.000 0.163 0.000 0.863 4 D CB 1.564 42.486 40.800 0.203 0.000 1.143 4 D HN 0.313 nan 8.370 nan 0.000 0.458 5 F N 3.529 123.396 119.950 -0.139 0.000 2.449 5 F HA 0.372 4.899 4.527 0.001 0.000 0.342 5 F C -1.652 174.090 175.800 -0.097 0.000 1.127 5 F CA -1.272 56.720 58.000 -0.014 0.000 0.975 5 F CB 0.572 39.518 39.000 -0.090 0.000 1.146 5 F HN 0.147 nan 8.300 nan 0.000 0.444 6 Y N 7.501 127.851 120.300 0.083 0.000 2.335 6 Y HA 0.575 5.126 4.550 0.001 0.000 0.338 6 Y C -0.546 175.187 175.900 -0.279 0.000 0.977 6 Y CA -0.840 57.173 58.100 -0.146 0.000 1.114 6 Y CB 1.284 39.748 38.460 0.007 0.000 1.182 6 Y HN 0.519 nan 8.280 nan 0.000 0.463 7 F N -0.391 119.344 119.950 -0.358 0.000 2.711 7 F HA 0.739 5.266 4.527 0.001 0.000 0.313 7 F C -1.837 173.865 175.800 -0.163 0.000 1.141 7 F CA -1.176 56.648 58.000 -0.293 0.000 0.941 7 F CB 1.814 40.492 39.000 -0.536 0.000 1.349 7 F HN 0.259 nan 8.300 nan 0.000 0.464 8 D N 0.645 121.104 120.400 0.098 0.000 2.936 8 D HA 0.301 4.941 4.640 0.001 0.000 0.238 8 D C -0.229 176.249 176.300 0.296 0.000 1.248 8 D CA -0.542 53.505 54.000 0.078 0.000 0.903 8 D CB 1.454 42.351 40.800 0.163 0.000 1.544 8 D HN 0.438 nan 8.370 nan 0.000 0.543 9 F N 2.102 122.230 119.950 0.296 0.000 2.408 9 F HA -0.100 4.427 4.527 0.001 0.000 0.300 9 F C 2.197 178.270 175.800 0.455 0.000 1.090 9 F CA 0.443 58.525 58.000 0.135 0.000 1.427 9 F CB -0.359 38.587 39.000 -0.090 0.000 1.070 9 F HN 0.419 nan 8.300 nan 0.000 0.549 10 L N -2.095 119.491 121.223 0.605 0.000 2.549 10 L HA 0.067 4.408 4.340 0.001 0.000 0.229 10 L C 0.953 178.273 176.870 0.750 0.000 1.158 10 L CA 0.525 55.791 54.840 0.711 0.000 0.842 10 L CB -1.396 40.996 42.059 0.555 0.000 0.952 10 L HN -0.034 nan 8.230 nan 0.000 0.452 11 S N 1.407 117.414 115.700 0.513 0.000 2.422 11 S HA 0.473 4.944 4.470 0.001 0.000 0.298 11 S C -1.436 172.955 174.600 -0.348 0.000 1.118 11 S CA -1.321 56.992 58.200 0.187 0.000 1.083 11 S CB 0.793 64.161 63.200 0.279 0.000 0.971 11 S HN 0.168 nan 8.310 nan 0.000 0.478 12 P HA 0.002 nan 4.420 nan 0.000 0.222 12 P C 0.962 177.806 177.300 -0.760 0.000 1.153 12 P CA 0.803 62.994 63.100 -1.514 0.000 0.798 12 P CB -0.041 30.572 31.700 -1.811 0.000 0.796 13 F N 0.663 120.404 119.950 -0.349 0.000 2.325 13 F HA -0.047 4.480 4.527 0.001 0.000 0.299 13 F C 2.532 178.198 175.800 -0.223 0.000 1.090 13 F CA 1.191 59.019 58.000 -0.287 0.000 1.392 13 F CB -1.101 37.741 39.000 -0.262 0.000 1.053 13 F HN -0.093 nan 8.300 nan 0.000 0.521 14 S N -0.980 114.741 115.700 0.036 0.000 2.387 14 S HA -0.206 4.265 4.470 0.001 0.000 0.226 14 S C 1.843 176.190 174.600 -0.421 0.000 1.026 14 S CA 0.858 59.096 58.200 0.063 0.000 0.972 14 S CB -0.616 62.805 63.200 0.368 0.000 0.814 14 S HN 0.498 nan 8.310 nan 0.000 0.477 15 Y N 2.642 122.457 120.300 -0.808 0.000 2.128 15 Y HA -0.125 4.426 4.550 0.001 0.000 0.284 15 Y C 1.784 177.374 175.900 -0.518 0.000 1.154 15 Y CA 1.284 58.756 58.100 -1.047 0.000 1.149 15 Y CB -0.665 37.496 38.460 -0.499 0.000 0.976 15 Y HN 0.137 nan 8.280 nan 0.000 0.505 16 L N -0.049 120.903 121.223 -0.452 0.000 2.017 16 L HA -0.222 4.118 4.340 0.001 0.000 0.208 16 L C 2.843 179.602 176.870 -0.185 0.000 1.073 16 L CA 1.304 55.943 54.840 -0.334 0.000 0.745 16 L CB -1.113 40.790 42.059 -0.259 0.000 0.894 16 L HN 0.363 nan 8.230 nan 0.000 0.432 17 A N 0.308 123.011 122.820 -0.194 0.000 1.902 17 A HA -0.276 4.044 4.320 0.001 0.000 0.217 17 A C 2.042 179.418 177.584 -0.347 0.000 1.181 17 A CA 2.250 54.167 52.037 -0.198 0.000 0.623 17 A CB -0.805 18.153 19.000 -0.071 0.000 0.818 17 A HN 0.509 nan 8.150 nan 0.000 0.443 18 N N -0.492 118.021 118.700 -0.311 0.000 2.120 18 N HA -0.234 4.506 4.740 0.001 0.000 0.188 18 N C 1.887 177.233 175.510 -0.274 0.000 1.024 18 N CA 1.912 54.795 53.050 -0.279 0.000 0.852 18 N CB -0.307 38.081 38.487 -0.166 0.000 1.003 18 N HN 0.518 nan 8.380 nan 0.000 0.424 19 Q N 0.776 120.371 119.800 -0.341 0.000 2.061 19 Q HA -0.144 4.196 4.340 0.001 0.000 0.204 19 Q C 2.180 177.988 176.000 -0.319 0.000 0.984 19 Q CA 1.760 57.384 55.803 -0.299 0.000 0.846 19 Q CB -0.336 28.196 28.738 -0.344 0.000 0.902 19 Q HN 0.424 nan 8.270 nan 0.000 0.421 20 R N -0.645 119.622 120.500 -0.387 0.000 2.075 20 R HA -0.043 4.298 4.340 0.001 0.000 0.232 20 R C 2.218 178.328 176.300 -0.317 0.000 1.126 20 R CA 1.344 57.180 56.100 -0.440 0.000 0.963 20 R CB -0.278 29.759 30.300 -0.439 0.000 0.858 20 R HN 0.402 nan 8.270 nan 0.000 0.435 21 L N 0.018 121.040 121.223 -0.335 0.000 2.141 21 L HA -0.122 4.218 4.340 0.001 0.000 0.209 21 L C 2.575 179.317 176.870 -0.213 0.000 1.094 21 L CA 1.329 55.975 54.840 -0.323 0.000 0.763 21 L CB -0.340 41.396 42.059 -0.538 0.000 0.908 21 L HN 0.274 nan 8.230 nan 0.000 0.437 22 S N -0.367 115.228 115.700 -0.174 0.000 2.387 22 S HA -0.133 4.338 4.470 0.001 0.000 0.226 22 S C 1.989 176.517 174.600 -0.121 0.000 1.026 22 S CA 1.050 59.202 58.200 -0.080 0.000 0.972 22 S CB 0.048 63.225 63.200 -0.039 0.000 0.814 22 S HN 0.317 nan 8.310 nan 0.000 0.477 23 K N 0.575 120.868 120.400 -0.179 0.000 2.155 23 K HA 0.072 4.393 4.320 0.001 0.000 0.203 23 K C 1.995 178.433 176.600 -0.270 0.000 1.052 23 K CA 0.983 57.140 56.287 -0.216 0.000 0.948 23 K CB -0.271 32.087 32.500 -0.235 0.000 0.728 23 K HN 0.378 nan 8.250 nan 0.000 0.448 24 L N 0.554 121.657 121.223 -0.201 0.000 2.046 24 L HA -0.190 4.150 4.340 0.001 0.000 0.208 24 L C 2.596 179.404 176.870 -0.104 0.000 1.077 24 L CA 1.180 55.949 54.840 -0.119 0.000 0.747 24 L CB -0.624 41.429 42.059 -0.009 0.000 0.896 24 L HN 0.176 nan 8.230 nan 0.000 0.432 25 A N 0.476 123.242 122.820 -0.091 0.000 1.902 25 A HA -0.260 4.060 4.320 0.001 0.000 0.217 25 A C 2.303 179.846 177.584 -0.068 0.000 1.181 25 A CA 1.881 53.892 52.037 -0.043 0.000 0.623 25 A CB -0.558 18.441 19.000 -0.002 0.000 0.818 25 A HN 0.635 nan 8.150 nan 0.000 0.443 26 Q N -1.239 118.490 119.800 -0.118 0.000 2.096 26 Q HA -0.131 4.209 4.340 0.001 0.000 0.197 26 Q C 0.998 176.883 176.000 -0.191 0.000 0.964 26 Q CA 1.479 57.209 55.803 -0.121 0.000 0.838 26 Q CB -0.342 28.331 28.738 -0.110 0.000 0.906 26 Q HN 0.419 nan 8.270 nan 0.000 0.444 27 D N -0.187 119.987 120.400 -0.376 0.000 2.162 27 D HA -0.062 4.578 4.640 0.001 0.000 0.203 27 D C 0.605 176.599 176.300 -0.509 0.000 0.967 27 D CA 1.042 54.682 54.000 -0.600 0.000 0.840 27 D CB 0.176 40.295 40.800 -1.135 0.000 0.972 27 D HN 0.417 nan 8.370 nan 0.000 0.482 28 Y N -1.394 118.887 120.300 -0.033 0.000 2.527 28 Y HA 0.379 4.930 4.550 0.001 0.000 0.247 28 Y C 1.616 177.504 175.900 -0.019 0.000 1.138 28 Y CA -0.294 57.790 58.100 -0.028 0.000 1.228 28 Y CB 0.361 38.799 38.460 -0.037 0.000 1.252 28 Y HN -0.060 nan 8.280 nan 0.000 0.531 29 G N 1.333 110.169 108.800 0.061 0.000 2.179 29 G HA2 -0.302 3.659 3.960 0.001 0.000 0.257 29 G HA3 -0.302 3.659 3.960 0.001 0.000 0.257 29 G C 0.248 175.180 174.900 0.055 0.000 1.010 29 G CA 0.330 45.459 45.100 0.047 0.000 0.736 29 G HN 0.389 nan 8.290 nan 0.000 0.513 30 L N 1.046 122.305 121.223 0.061 0.000 2.514 30 L HA 0.317 4.658 4.340 0.001 0.000 0.280 30 L C 0.320 177.205 176.870 0.025 0.000 1.223 30 L CA 0.834 55.699 54.840 0.041 0.000 0.864 30 L CB 0.394 42.471 42.059 0.029 0.000 1.118 30 L HN 0.158 nan 8.230 nan 0.000 0.494 31 T N 7.043 121.613 114.554 0.027 0.000 2.728 31 T HA 0.438 4.789 4.350 0.001 0.000 0.296 31 T C 0.181 174.881 174.700 -0.001 0.000 0.940 31 T CA -0.157 61.962 62.100 0.032 0.000 1.013 31 T CB 0.345 69.241 68.868 0.048 0.000 0.912 31 T HN 0.395 nan 8.240 nan 0.000 0.484 32 I N 3.848 124.396 120.570 -0.036 0.000 2.336 32 I HA 0.365 4.536 4.170 0.001 0.000 0.292 32 I C 0.634 176.663 176.117 -0.146 0.000 0.991 32 I CA -0.756 60.428 61.300 -0.194 0.000 1.227 32 I CB 1.160 38.867 38.000 -0.488 0.000 1.366 32 I HN 0.306 nan 8.210 nan 0.000 0.466 33 R N 6.053 126.509 120.500 -0.073 0.000 2.207 33 R HA 0.393 4.733 4.340 0.001 0.000 0.334 33 R C -1.356 174.960 176.300 0.027 0.000 1.013 33 R CA -0.646 55.487 56.100 0.055 0.000 0.858 33 R CB 0.776 31.121 30.300 0.075 0.000 1.094 33 R HN 0.436 nan 8.270 nan 0.000 0.457 34 Y N 1.645 122.087 120.300 0.236 0.000 2.310 34 Y HA 0.221 4.771 4.550 0.001 0.000 0.326 34 Y C 0.624 176.475 175.900 -0.083 0.000 1.151 34 Y CA -0.316 57.892 58.100 0.181 0.000 1.195 34 Y CB 1.202 39.860 38.460 0.330 0.000 1.210 34 Y HN 0.381 nan 8.280 nan 0.000 0.483 35 N N 2.138 120.688 118.700 -0.251 0.000 2.549 35 N HA 0.428 5.168 4.740 0.001 0.000 0.281 35 N C -1.376 173.572 175.510 -0.938 0.000 1.084 35 N CA -0.519 52.272 53.050 -0.432 0.000 0.862 35 N CB 1.936 40.139 38.487 -0.473 0.000 1.333 35 N HN 0.657 nan 8.380 nan 0.000 0.523 36 A N 3.236 125.407 122.820 -1.081 0.000 2.354 36 A HA 0.613 4.933 4.320 0.001 0.000 0.281 36 A C 0.415 177.910 177.584 -0.149 0.000 1.174 36 A CA -0.354 50.991 52.037 -1.153 0.000 0.828 36 A CB -0.203 18.372 19.000 -0.709 0.000 1.099 36 A HN 0.748 nan 8.150 nan 0.000 0.516 37 I N -1.135 119.328 120.570 -0.179 0.000 3.145 37 I HA 0.558 4.729 4.170 0.001 0.000 0.313 37 I C -0.864 175.310 176.117 0.095 0.000 1.122 37 I CA -1.098 60.233 61.300 0.053 0.000 0.987 37 I CB 2.130 40.126 38.000 -0.005 0.000 1.236 37 I HN 0.361 nan 8.210 nan 0.000 0.453 38 D N 3.023 123.369 120.400 -0.089 0.000 2.422 38 D HA 0.137 4.777 4.640 0.001 0.000 0.227 38 D C 0.667 176.976 176.300 0.015 0.000 1.190 38 D CA -0.257 53.740 54.000 -0.006 0.000 0.905 38 D CB 1.175 41.854 40.800 -0.203 0.000 1.034 38 D HN 0.670 nan 8.370 nan 0.000 0.507 39 L N 5.232 126.502 121.223 0.079 0.000 2.043 39 L HA -0.148 4.193 4.340 0.001 0.000 0.212 39 L C 2.017 178.920 176.870 0.055 0.000 1.075 39 L CA 2.376 57.258 54.840 0.069 0.000 0.752 39 L CB -0.795 41.337 42.059 0.121 0.000 0.891 39 L HN 0.430 nan 8.230 nan 0.000 0.432 40 A N -0.379 122.484 122.820 0.072 0.000 1.883 40 A HA -0.289 4.031 4.320 0.001 0.000 0.217 40 A C 2.589 180.189 177.584 0.026 0.000 1.186 40 A CA 2.067 54.138 52.037 0.057 0.000 0.624 40 A CB -0.711 18.334 19.000 0.076 0.000 0.822 40 A HN 0.538 nan 8.150 nan 0.000 0.444 41 R N -0.720 119.782 120.500 0.003 0.000 2.092 41 R HA -0.054 4.286 4.340 0.001 0.000 0.231 41 R C 1.952 178.236 176.300 -0.026 0.000 1.119 41 R CA 1.484 57.571 56.100 -0.021 0.000 0.970 41 R CB -0.311 29.954 30.300 -0.059 0.000 0.864 41 R HN 0.324 nan 8.270 nan 0.000 0.440 42 V N 1.302 121.197 119.914 -0.032 0.000 2.427 42 V HA -0.221 3.899 4.120 0.001 0.000 0.248 42 V C 2.080 178.165 176.094 -0.016 0.000 1.051 42 V CA 1.734 64.010 62.300 -0.040 0.000 1.048 42 V CB -0.285 31.502 31.823 -0.059 0.000 0.666 42 V HN 0.359 nan 8.190 nan 0.000 0.456 43 K N -0.399 120.003 120.400 0.003 0.000 2.032 43 K HA -0.149 4.171 4.320 0.001 0.000 0.209 43 K C 2.085 178.685 176.600 -0.000 0.000 1.048 43 K CA 1.438 57.732 56.287 0.012 0.000 0.927 43 K CB -0.264 32.253 32.500 0.029 0.000 0.712 43 K HN 0.254 nan 8.250 nan 0.000 0.441 44 I N 1.307 121.878 120.570 0.002 0.000 2.208 44 I HA -0.241 3.930 4.170 0.001 0.000 0.245 44 I C 2.455 178.566 176.117 -0.010 0.000 1.097 44 I CA 1.288 62.588 61.300 -0.001 0.000 1.363 44 I CB -1.237 36.766 38.000 0.004 0.000 1.051 44 I HN 0.141 nan 8.210 nan 0.000 0.413 45 A N 1.152 123.963 122.820 -0.015 0.000 1.978 45 A HA -0.179 4.142 4.320 0.001 0.000 0.220 45 A C 2.037 179.605 177.584 -0.027 0.000 1.170 45 A CA 1.835 53.859 52.037 -0.022 0.000 0.636 45 A CB -0.802 18.178 19.000 -0.033 0.000 0.810 45 A HN 0.624 nan 8.150 nan 0.000 0.448 46 I N -5.253 115.300 120.570 -0.028 0.000 3.928 46 I HA 0.544 4.715 4.170 0.001 0.000 0.335 46 I C 1.061 177.151 176.117 -0.046 0.000 1.325 46 I CA 0.569 61.844 61.300 -0.041 0.000 1.107 46 I CB 0.116 38.087 38.000 -0.049 0.000 1.014 46 I HN 0.316 nan 8.210 nan 0.000 0.400 47 G N 2.168 110.949 108.800 -0.032 0.000 2.132 47 G HA2 -0.341 3.619 3.960 0.001 0.000 0.234 47 G HA3 -0.341 3.619 3.960 0.001 0.000 0.234 47 G C 0.025 174.907 174.900 -0.030 0.000 0.989 47 G CA 0.251 45.333 45.100 -0.029 0.000 0.676 47 G HN 0.703 nan 8.290 nan 0.000 0.522 48 N N 0.038 118.721 118.700 -0.028 0.000 2.807 48 N HA 0.371 5.112 4.740 0.001 0.000 0.259 48 N C 1.399 176.907 175.510 -0.002 0.000 1.149 48 N CA 0.139 53.175 53.050 -0.023 0.000 1.042 48 N CB 0.288 38.758 38.487 -0.028 0.000 1.367 48 N HN 0.571 nan 8.380 nan 0.000 0.516 49 V N 0.494 120.408 119.914 -0.001 0.000 3.477 49 V HA 0.464 4.584 4.120 0.001 0.000 0.297 49 V C 1.192 177.295 176.094 0.014 0.000 1.433 49 V CA -0.293 62.012 62.300 0.009 0.000 1.052 49 V CB -0.207 31.620 31.823 0.006 0.000 0.895 49 V HN 0.352 nan 8.190 nan 0.000 0.438 50 G N 1.609 110.417 108.800 0.013 0.000 2.647 50 G HA2 0.401 4.362 3.960 0.001 0.000 0.271 50 G HA3 0.401 4.362 3.960 0.001 0.000 0.271 50 G C -2.297 172.621 174.900 0.030 0.000 1.300 50 G CA -0.711 44.401 45.100 0.020 0.000 0.997 50 G HN 0.456 nan 8.290 nan 0.000 0.533 51 P HA 0.165 nan 4.420 nan 0.000 0.266 51 P C -0.097 177.233 177.300 0.051 0.000 1.195 51 P CA 0.004 63.129 63.100 0.043 0.000 0.768 51 P CB 0.647 32.373 31.700 0.044 0.000 0.838 52 S N 2.227 117.959 115.700 0.053 0.000 2.585 52 S HA 0.048 4.519 4.470 0.001 0.000 0.273 52 S C 1.459 176.105 174.600 0.076 0.000 1.339 52 S CA -0.515 57.721 58.200 0.061 0.000 1.028 52 S CB 0.198 63.422 63.200 0.040 0.000 0.906 52 S HN 0.419 nan 8.310 nan 0.000 0.528 53 N N 2.556 121.317 118.700 0.101 0.000 2.132 53 N HA -0.216 4.525 4.740 0.001 0.000 0.191 53 N C 1.836 177.421 175.510 0.125 0.000 1.015 53 N CA 1.499 54.627 53.050 0.130 0.000 0.864 53 N CB -0.424 38.173 38.487 0.182 0.000 1.006 53 N HN 0.737 nan 8.380 nan 0.000 0.430 54 R N 0.415 120.966 120.500 0.085 0.000 2.193 54 R HA -0.021 4.319 4.340 0.001 0.000 0.229 54 R C 0.207 176.572 176.300 0.109 0.000 1.110 54 R CA 1.449 57.604 56.100 0.091 0.000 0.988 54 R CB -0.092 30.162 30.300 -0.076 0.000 0.871 54 R HN 0.093 nan 8.270 nan 0.000 0.458 55 D N 0.279 120.731 120.400 0.086 0.000 2.340 55 D HA 0.085 4.726 4.640 0.001 0.000 0.217 55 D C -0.483 175.863 176.300 0.077 0.000 1.081 55 D CA 0.160 54.210 54.000 0.083 0.000 0.842 55 D CB 0.504 41.346 40.800 0.070 0.000 0.934 55 D HN 0.100 nan 8.370 nan 0.000 0.511 56 L N 1.344 122.618 121.223 0.085 0.000 2.356 56 L HA 0.190 4.531 4.340 0.001 0.000 0.264 56 L C 1.441 178.362 176.870 0.084 0.000 1.029 56 L CA -0.449 54.438 54.840 0.079 0.000 0.897 56 L CB 1.350 43.459 42.059 0.084 0.000 1.256 56 L HN -0.215 nan 8.230 nan 0.000 0.444 57 K N 1.774 122.216 120.400 0.071 0.000 2.063 57 K HA -0.124 4.196 4.320 0.001 0.000 0.208 57 K C 1.489 178.133 176.600 0.073 0.000 1.048 57 K CA 1.631 57.958 56.287 0.066 0.000 0.928 57 K CB 0.343 32.873 32.500 0.051 0.000 0.713 57 K HN 0.391 nan 8.250 nan 0.000 0.442 58 V N 1.472 121.429 119.914 0.070 0.000 2.343 58 V HA -0.247 3.874 4.120 0.001 0.000 0.247 58 V C 2.449 178.611 176.094 0.114 0.000 1.051 58 V CA 2.082 64.428 62.300 0.077 0.000 1.036 58 V CB -0.439 31.418 31.823 0.058 0.000 0.654 58 V HN 0.414 nan 8.190 nan 0.000 0.451 59 K N -0.373 120.099 120.400 0.120 0.000 2.057 59 K HA -0.166 4.154 4.320 0.001 0.000 0.206 59 K C 2.130 178.863 176.600 0.223 0.000 1.050 59 K CA 1.364 57.754 56.287 0.173 0.000 0.935 59 K CB -0.219 32.368 32.500 0.145 0.000 0.715 59 K HN 0.321 nan 8.250 nan 0.000 0.439 60 L N 1.762 123.085 121.223 0.168 0.000 2.079 60 L HA -0.194 4.147 4.340 0.001 0.000 0.210 60 L C 1.348 178.285 176.870 0.113 0.000 1.081 60 L CA 1.932 56.866 54.840 0.157 0.000 0.752 60 L CB -0.488 41.647 42.059 0.126 0.000 0.896 60 L HN 0.198 nan 8.230 nan 0.000 0.433 61 D N -1.382 119.077 120.400 0.099 0.000 2.123 61 D HA -0.283 4.357 4.640 0.001 0.000 0.196 61 D C 1.979 178.341 176.300 0.103 0.000 0.992 61 D CA 1.862 55.904 54.000 0.070 0.000 0.833 61 D CB -0.346 40.499 40.800 0.075 0.000 0.954 61 D HN 0.549 nan 8.370 nan 0.000 0.455 62 Y N 1.113 121.454 120.300 0.067 0.000 2.200 62 Y HA -0.081 4.469 4.550 0.001 0.000 0.290 62 Y C 2.140 178.116 175.900 0.128 0.000 1.137 62 Y CA 1.159 59.310 58.100 0.085 0.000 1.163 62 Y CB -0.404 38.108 38.460 0.086 0.000 0.988 62 Y HN -0.089 nan 8.280 nan 0.000 0.518 63 L N 0.177 121.436 121.223 0.059 0.000 2.083 63 L HA -0.218 4.123 4.340 0.001 0.000 0.209 63 L C 2.397 179.264 176.870 -0.005 0.000 1.083 63 L CA 1.547 56.420 54.840 0.055 0.000 0.752 63 L CB -0.498 41.745 42.059 0.307 0.000 0.899 63 L HN 0.145 nan 8.230 nan 0.000 0.433 64 K N -0.384 120.029 120.400 0.022 0.000 2.103 64 K HA -0.154 4.166 4.320 0.001 0.000 0.207 64 K C 2.027 178.617 176.600 -0.016 0.000 1.048 64 K CA 1.271 57.578 56.287 0.033 0.000 0.930 64 K CB -0.234 32.208 32.500 -0.096 0.000 0.716 64 K HN 0.115 nan 8.250 nan 0.000 0.444 65 V N 1.541 121.389 119.914 -0.111 0.000 2.307 65 V HA -0.249 3.871 4.120 0.001 0.000 0.245 65 V C 1.997 177.997 176.094 -0.157 0.000 1.045 65 V CA 2.079 64.303 62.300 -0.127 0.000 1.024 65 V CB -0.476 31.266 31.823 -0.136 0.000 0.651 65 V HN 0.349 nan 8.190 nan 0.000 0.449 66 D N 0.166 120.379 120.400 -0.312 0.000 2.116 66 D HA -0.184 4.456 4.640 0.001 0.000 0.193 66 D C 2.046 178.436 176.300 0.151 0.000 0.998 66 D CA 1.572 55.513 54.000 -0.099 0.000 0.836 66 D CB -0.215 40.544 40.800 -0.069 0.000 0.951 66 D HN 0.371 nan 8.370 nan 0.000 0.449 67 L N -0.024 121.228 121.223 0.047 0.000 2.046 67 L HA -0.185 4.155 4.340 0.001 0.000 0.208 67 L C 2.638 179.548 176.870 0.066 0.000 1.077 67 L CA 0.964 55.799 54.840 -0.008 0.000 0.747 67 L CB -0.440 41.560 42.059 -0.098 0.000 0.896 67 L HN 0.123 nan 8.230 nan 0.000 0.432 68 Q N -0.036 119.797 119.800 0.056 0.000 2.124 68 Q HA -0.185 4.155 4.340 0.001 0.000 0.202 68 Q C 2.292 178.290 176.000 -0.003 0.000 0.977 68 Q CA 1.382 57.211 55.803 0.044 0.000 0.850 68 Q CB -0.301 28.458 28.738 0.035 0.000 0.901 68 Q HN 0.500 nan 8.270 nan 0.000 0.429 69 R N -0.582 119.890 120.500 -0.047 0.000 2.083 69 R HA -0.180 4.161 4.340 0.001 0.000 0.237 69 R C 2.120 178.277 176.300 -0.238 0.000 1.137 69 R CA 1.761 57.764 56.100 -0.162 0.000 0.951 69 R CB -0.330 29.824 30.300 -0.244 0.000 0.851 69 R HN 0.311 nan 8.270 nan 0.000 0.434 70 W N 0.200 121.379 121.300 -0.201 0.000 2.418 70 W HA -0.009 4.651 4.660 0.000 0.000 0.292 70 W C 2.523 178.784 176.519 -0.431 0.000 1.213 70 W CA 0.944 58.054 57.345 -0.392 0.000 1.283 70 W CB -0.354 28.835 29.460 -0.452 0.000 1.119 70 W HN 0.181 nan 8.180 nan 0.000 0.542 71 A N -0.162 122.654 122.820 -0.007 0.000 1.908 71 A HA -0.259 4.062 4.320 0.001 0.000 0.218 71 A C 1.996 179.605 177.584 0.041 0.000 1.181 71 A CA 1.585 53.644 52.037 0.036 0.000 0.627 71 A CB -0.700 18.362 19.000 0.102 0.000 0.818 71 A HN 0.229 nan 8.150 nan 0.000 0.445 72 Q N -0.351 119.449 119.800 -0.000 0.000 2.079 72 Q HA -0.073 4.268 4.340 0.001 0.000 0.200 72 Q C 2.204 178.205 176.000 0.001 0.000 0.974 72 Q CA 1.214 57.016 55.803 -0.002 0.000 0.840 72 Q CB -0.473 28.243 28.738 -0.036 0.000 0.898 72 Q HN 0.740 nan 8.270 nan 0.000 0.430 73 L N -0.553 120.640 121.223 -0.051 0.000 2.079 73 L HA -0.200 4.140 4.340 0.001 0.000 0.210 73 L C 1.892 178.895 176.870 0.222 0.000 1.081 73 L CA 1.082 55.923 54.840 0.002 0.000 0.752 73 L CB -0.429 41.557 42.059 -0.122 0.000 0.896 73 L HN 0.203 nan 8.230 nan 0.000 0.433 74 Y N 0.015 120.333 120.300 0.029 0.000 2.511 74 Y HA 0.225 4.776 4.550 0.001 0.000 0.279 74 Y C 1.802 177.698 175.900 -0.006 0.000 1.157 74 Y CA -0.128 57.980 58.100 0.013 0.000 1.300 74 Y CB -0.766 37.696 38.460 0.003 0.000 1.052 74 Y HN 0.251 nan 8.280 nan 0.000 0.529 75 G N 1.878 110.769 108.800 0.152 0.000 2.295 75 G HA2 -0.273 3.687 3.960 0.001 0.000 0.287 75 G HA3 -0.273 3.687 3.960 0.001 0.000 0.287 75 G C 0.109 175.060 174.900 0.086 0.000 1.055 75 G CA 0.608 45.759 45.100 0.086 0.000 0.922 75 G HN 0.495 nan 8.290 nan 0.000 0.503 76 I N -3.022 117.616 120.570 0.115 0.000 2.785 76 I HA 0.833 5.003 4.170 0.001 0.000 0.302 76 I C -2.207 174.006 176.117 0.160 0.000 1.069 76 I CA -3.257 58.121 61.300 0.130 0.000 1.045 76 I CB 2.360 40.435 38.000 0.125 0.000 1.236 76 I HN -0.067 nan 8.210 nan 0.000 0.429 77 P HA 0.337 nan 4.420 nan 0.000 0.274 77 P C -1.272 176.185 177.300 0.262 0.000 1.231 77 P CA -0.313 62.889 63.100 0.170 0.000 0.790 77 P CB 1.857 33.633 31.700 0.126 0.000 0.951 78 L N 1.895 123.243 121.223 0.207 0.000 2.482 78 L HA 0.438 4.778 4.340 0.001 0.000 0.269 78 L C -1.503 175.479 176.870 0.188 0.000 0.967 78 L CA -0.618 54.353 54.840 0.219 0.000 0.851 78 L CB 1.727 43.948 42.059 0.270 0.000 1.242 78 L HN 0.042 nan 8.230 nan 0.000 0.404 79 V N 4.595 124.583 119.914 0.124 0.000 2.577 79 V HA 0.395 4.515 4.120 0.001 0.000 0.303 79 V C -0.359 175.755 176.094 0.035 0.000 1.042 79 V CA -0.556 61.816 62.300 0.121 0.000 0.872 79 V CB 1.716 33.549 31.823 0.017 0.000 0.998 79 V HN 0.466 nan 8.190 nan 0.000 0.423 80 F N 7.295 127.224 119.950 -0.035 0.000 2.538 80 F HA 0.330 4.858 4.527 0.001 0.000 0.371 80 F C -1.210 174.342 175.800 -0.413 0.000 1.087 80 F CA -1.235 56.640 58.000 -0.209 0.000 1.250 80 F CB 0.533 39.527 39.000 -0.009 0.000 1.110 80 F HN 0.334 nan 8.300 nan 0.000 0.570 81 P HA 0.179 nan 4.420 nan 0.000 0.277 81 P C -0.217 176.875 177.300 -0.348 0.000 1.271 81 P CA -0.297 62.503 63.100 -0.500 0.000 0.795 81 P CB 0.878 32.158 31.700 -0.700 0.000 1.101 82 A N 0.571 123.235 122.820 -0.261 0.000 2.067 82 A HA -0.014 4.306 4.320 0.001 0.000 0.217 82 A C 0.844 178.308 177.584 -0.200 0.000 1.156 82 A CA 1.287 53.219 52.037 -0.175 0.000 0.683 82 A CB -1.037 17.892 19.000 -0.118 0.000 0.808 82 A HN 0.840 nan 8.150 nan 0.000 0.455 83 N N -4.193 114.329 118.700 -0.296 0.000 2.972 83 N HA 0.424 5.164 4.740 0.001 0.000 0.262 83 N C -0.908 174.357 175.510 -0.408 0.000 1.478 83 N CA -0.723 52.167 53.050 -0.266 0.000 0.841 83 N CB 0.254 38.701 38.487 -0.067 0.000 1.512 83 N HN -0.057 nan 8.380 nan 0.000 0.548 84 Y N -1.176 119.175 120.300 0.085 0.000 2.751 84 Y HA 0.430 4.980 4.550 0.001 0.000 0.289 84 Y C -0.324 175.654 175.900 0.130 0.000 1.110 84 Y CA -0.744 57.439 58.100 0.139 0.000 1.251 84 Y CB -0.071 38.513 38.460 0.206 0.000 1.178 84 Y HN 0.402 nan 8.280 nan 0.000 0.540 85 N N 0.674 119.468 118.700 0.157 0.000 2.968 85 N HA 0.011 4.751 4.740 0.001 0.000 0.271 85 N C 0.745 176.333 175.510 0.130 0.000 1.174 85 N CA 0.126 53.259 53.050 0.138 0.000 1.096 85 N CB 0.608 39.142 38.487 0.078 0.000 1.403 85 N HN 0.282 nan 8.380 nan 0.000 0.522 86 S N -0.256 115.563 115.700 0.200 0.000 2.556 86 S HA 0.033 4.503 4.470 0.001 0.000 0.216 86 S C 1.668 176.389 174.600 0.202 0.000 0.970 86 S CA -0.382 57.953 58.200 0.226 0.000 0.912 86 S CB 0.414 63.818 63.200 0.340 0.000 0.790 86 S HN 0.449 nan 8.310 nan 0.000 0.504 87 R N 2.180 122.774 120.500 0.158 0.000 2.083 87 R HA -0.066 4.275 4.340 0.001 0.000 0.237 87 R C 2.516 178.817 176.300 0.002 0.000 1.137 87 R CA 1.508 57.671 56.100 0.106 0.000 0.951 87 R CB -0.313 30.068 30.300 0.135 0.000 0.851 87 R HN 0.501 nan 8.270 nan 0.000 0.434 88 R N -0.233 120.287 120.500 0.032 0.000 2.073 88 R HA -0.103 4.237 4.340 0.001 0.000 0.234 88 R C 2.141 178.489 176.300 0.079 0.000 1.134 88 R CA 1.707 57.811 56.100 0.006 0.000 0.952 88 R CB -0.102 30.193 30.300 -0.008 0.000 0.850 88 R HN 0.234 nan 8.270 nan 0.000 0.433 89 M N 1.025 120.703 119.600 0.131 0.000 2.229 89 M HA -0.088 4.393 4.480 0.001 0.000 0.264 89 M C 1.629 178.244 176.300 0.525 0.000 1.063 89 M CA 1.246 56.684 55.300 0.231 0.000 1.114 89 M CB -1.154 31.406 32.600 -0.067 0.000 1.387 89 M HN 0.154 nan 8.290 nan 0.000 0.420 90 N N 1.044 120.002 118.700 0.431 0.000 2.058 90 N HA -0.071 4.669 4.740 0.001 0.000 0.191 90 N C 1.813 177.415 175.510 0.152 0.000 1.037 90 N CA 1.303 54.541 53.050 0.313 0.000 0.848 90 N CB -0.459 37.990 38.487 -0.062 0.000 1.021 90 N HN 0.348 nan 8.380 nan 0.000 0.422 91 I N 0.484 120.967 120.570 -0.145 0.000 2.194 91 I HA -0.228 3.942 4.170 0.001 0.000 0.246 91 I C 2.263 178.631 176.117 0.418 0.000 1.093 91 I CA 1.459 62.786 61.300 0.045 0.000 1.355 91 I CB -0.635 37.295 38.000 -0.117 0.000 1.046 91 I HN 0.190 nan 8.210 nan 0.000 0.413 92 G N 0.326 109.379 108.800 0.421 0.000 2.448 92 G HA2 -0.303 3.657 3.960 0.001 0.000 0.219 92 G HA3 -0.303 3.657 3.960 0.001 0.000 0.219 92 G C 1.558 176.566 174.900 0.180 0.000 1.127 92 G CA 0.287 45.728 45.100 0.568 0.000 0.766 92 G HN 0.386 nan 8.290 nan 0.000 0.552 93 F N 1.094 121.054 119.950 0.017 0.000 2.154 93 F HA -0.142 4.386 4.527 0.001 0.000 0.301 93 F C 1.979 177.531 175.800 -0.414 0.000 1.087 93 F CA 0.960 58.740 58.000 -0.368 0.000 1.274 93 F CB -0.214 38.746 39.000 -0.067 0.000 1.009 93 F HN 0.210 nan 8.300 nan 0.000 0.485 94 Y N -1.663 118.657 120.300 0.033 0.000 2.632 94 Y HA -0.106 4.445 4.550 0.001 0.000 0.301 94 Y C 1.797 177.528 175.900 -0.282 0.000 1.172 94 Y CA 0.658 58.736 58.100 -0.036 0.000 1.328 94 Y CB -1.288 37.371 38.460 0.333 0.000 1.016 94 Y HN 0.263 nan 8.280 nan 0.000 0.529 95 Y N 0.760 120.675 120.300 -0.642 0.000 2.457 95 Y HA -0.025 4.525 4.550 0.001 0.000 0.292 95 Y C 1.399 176.768 175.900 -0.885 0.000 1.125 95 Y CA -0.179 57.245 58.100 -1.128 0.000 1.254 95 Y CB -0.004 37.850 38.460 -1.011 0.000 1.012 95 Y HN 0.024 nan 8.280 nan 0.000 0.555 96 S N -0.393 114.952 115.700 -0.592 0.000 2.576 96 S HA 0.399 4.869 4.470 0.001 0.000 0.276 96 S C 1.003 175.386 174.600 -0.361 0.000 1.339 96 S CA -0.277 57.707 58.200 -0.359 0.000 1.039 96 S CB 1.420 64.471 63.200 -0.248 0.000 0.902 96 S HN 0.397 nan 8.310 nan 0.000 0.516 97 G N 1.631 110.301 108.800 -0.216 0.000 2.548 97 G HA2 0.528 4.489 3.960 0.001 0.000 0.221 97 G HA3 0.528 4.489 3.960 0.001 0.000 0.221 97 G C 0.457 175.317 174.900 -0.067 0.000 1.796 97 G CA -0.056 44.942 45.100 -0.170 0.000 0.889 97 G HN 1.173 nan 8.290 nan 0.000 0.599 98 A N -0.160 122.651 122.820 -0.014 0.000 2.313 98 A HA 0.471 4.792 4.320 0.001 0.000 0.261 98 A C 1.331 178.958 177.584 0.072 0.000 1.090 98 A CA 0.763 52.819 52.037 0.031 0.000 0.807 98 A CB 0.680 19.700 19.000 0.034 0.000 1.055 98 A HN 0.572 nan 8.150 nan 0.000 0.492 99 E N 0.987 121.252 120.200 0.109 0.000 2.108 99 E HA -0.256 4.095 4.350 0.001 0.000 0.203 99 E C 1.814 178.507 176.600 0.155 0.000 1.022 99 E CA 2.864 59.368 56.400 0.173 0.000 0.823 99 E CB -0.384 29.416 29.700 0.166 0.000 0.744 99 E HN 0.736 nan 8.360 nan 0.000 0.456 100 A N -0.036 122.846 122.820 0.104 0.000 1.930 100 A HA -0.165 4.155 4.320 0.001 0.000 0.217 100 A C 2.214 179.838 177.584 0.068 0.000 1.175 100 A CA 1.539 53.625 52.037 0.082 0.000 0.627 100 A CB -0.428 18.606 19.000 0.057 0.000 0.815 100 A HN 0.293 nan 8.150 nan 0.000 0.443 101 Q N -0.742 119.105 119.800 0.078 0.000 2.187 101 Q HA 0.030 4.370 4.340 0.001 0.000 0.199 101 Q C 2.406 178.475 176.000 0.115 0.000 0.957 101 Q CA 1.294 57.158 55.803 0.103 0.000 0.857 101 Q CB -0.490 28.353 28.738 0.175 0.000 0.929 101 Q HN 0.641 nan 8.270 nan 0.000 0.453 102 A N 1.007 123.874 122.820 0.078 0.000 1.898 102 A HA -0.061 4.259 4.320 0.001 0.000 0.216 102 A C 2.294 179.853 177.584 -0.042 0.000 1.181 102 A CA 1.776 53.847 52.037 0.058 0.000 0.620 102 A CB -0.595 18.470 19.000 0.108 0.000 0.819 102 A HN 0.342 nan 8.150 nan 0.000 0.442 103 A N -0.210 122.538 122.820 -0.120 0.000 1.930 103 A HA 0.195 4.515 4.320 0.001 0.000 0.217 103 A C 2.465 180.019 177.584 -0.050 0.000 1.175 103 A CA 1.963 53.882 52.037 -0.197 0.000 0.627 103 A CB -0.897 18.160 19.000 0.096 0.000 0.815 103 A HN 1.009 nan 8.150 nan 0.000 0.443 104 A N -1.550 121.267 122.820 -0.004 0.000 1.930 104 A HA -0.055 4.266 4.320 0.001 0.000 0.217 104 A C 2.110 179.664 177.584 -0.051 0.000 1.175 104 A CA 1.555 53.571 52.037 -0.035 0.000 0.627 104 A CB -0.763 18.195 19.000 -0.071 0.000 0.815 104 A HN 0.697 nan 8.150 nan 0.000 0.443 105 Y N 0.666 120.891 120.300 -0.125 0.000 2.114 105 Y HA -0.201 4.349 4.550 0.001 0.000 0.284 105 Y C 2.372 178.294 175.900 0.036 0.000 1.143 105 Y CA 2.160 60.199 58.100 -0.103 0.000 1.135 105 Y CB -0.449 38.039 38.460 0.047 0.000 0.980 105 Y HN 0.056 nan 8.280 nan 0.000 0.499 106 V N 1.178 121.226 119.914 0.223 0.000 2.332 106 V HA -0.335 3.786 4.120 0.001 0.000 0.248 106 V C 2.040 178.254 176.094 0.199 0.000 1.055 106 V CA 2.182 64.620 62.300 0.229 0.000 1.038 106 V CB -0.743 31.052 31.823 -0.047 0.000 0.651 106 V HN 0.480 nan 8.190 nan 0.000 0.450 107 N N 0.047 118.808 118.700 0.103 0.000 2.171 107 N HA -0.094 4.646 4.740 0.001 0.000 0.184 107 N C 1.764 177.311 175.510 0.063 0.000 1.021 107 N CA 1.229 54.358 53.050 0.132 0.000 0.854 107 N CB -0.477 38.045 38.487 0.058 0.000 0.994 107 N HN 0.351 nan 8.380 nan 0.000 0.426 108 V N 0.700 120.562 119.914 -0.086 0.000 2.407 108 V HA -0.136 3.984 4.120 0.001 0.000 0.248 108 V C 2.336 178.288 176.094 -0.236 0.000 1.055 108 V CA 1.104 63.304 62.300 -0.167 0.000 1.049 108 V CB -0.364 31.302 31.823 -0.261 0.000 0.662 108 V HN 0.060 nan 8.190 nan 0.000 0.455 109 V N -1.267 118.397 119.914 -0.418 0.000 2.346 109 V HA -0.146 3.975 4.120 0.001 0.000 0.244 109 V C 2.198 178.081 176.094 -0.351 0.000 1.037 109 V CA 1.697 63.608 62.300 -0.649 0.000 1.029 109 V CB -0.689 30.309 31.823 -1.376 0.000 0.663 109 V HN 0.399 nan 8.190 nan 0.000 0.454 110 F N 1.459 121.404 119.950 -0.009 0.000 2.126 110 F HA -0.177 4.350 4.527 0.001 0.000 0.299 110 F C 2.220 178.128 175.800 0.181 0.000 1.096 110 F CA 1.852 60.018 58.000 0.277 0.000 1.255 110 F CB -0.976 38.309 39.000 0.475 0.000 0.997 110 F HN 0.251 nan 8.300 nan 0.000 0.479 111 N N -0.520 118.380 118.700 0.333 0.000 2.188 111 N HA -0.132 4.608 4.740 0.001 0.000 0.184 111 N C 1.968 177.499 175.510 0.034 0.000 1.018 111 N CA 0.814 53.999 53.050 0.225 0.000 0.858 111 N CB -0.242 38.335 38.487 0.151 0.000 0.989 111 N HN 0.245 nan 8.380 nan 0.000 0.426 112 A N 0.644 123.432 122.820 -0.054 0.000 1.873 112 A HA -0.073 4.248 4.320 0.001 0.000 0.215 112 A C 2.370 179.840 177.584 -0.190 0.000 1.186 112 A CA 1.166 53.124 52.037 -0.131 0.000 0.616 112 A CB -0.664 18.227 19.000 -0.181 0.000 0.823 112 A HN 0.082 nan 8.150 nan 0.000 0.442 113 V N -2.851 116.929 119.914 -0.223 0.000 2.302 113 V HA -0.199 3.922 4.120 0.001 0.000 0.243 113 V C 2.123 177.860 176.094 -0.595 0.000 1.036 113 V CA 1.701 63.767 62.300 -0.389 0.000 1.020 113 V CB -0.777 30.836 31.823 -0.349 0.000 0.657 113 V HN 0.798 nan 8.190 nan 0.000 0.453 114 W N -0.293 120.811 121.300 -0.327 0.000 2.907 114 W HA 0.321 4.982 4.660 0.001 0.000 0.271 114 W C 2.285 178.351 176.519 -0.756 0.000 1.253 114 W CA 0.571 57.522 57.345 -0.657 0.000 1.501 114 W CB -0.232 28.646 29.460 -0.970 0.000 1.047 114 W HN 0.225 nan 8.180 nan 0.000 0.610 115 G N 0.314 108.909 108.800 -0.341 0.000 2.395 115 G HA2 -0.138 3.823 3.960 0.001 0.000 0.214 115 G HA3 -0.138 3.823 3.960 0.001 0.000 0.214 115 G C 1.245 176.120 174.900 -0.042 0.000 1.177 115 G CA 0.788 45.857 45.100 -0.052 0.000 0.794 115 G HN 0.254 nan 8.290 nan 0.000 0.532 116 E N -0.586 119.559 120.200 -0.093 0.000 2.473 116 E HA 0.267 4.617 4.350 0.001 0.000 0.204 116 E C 1.410 177.931 176.600 -0.132 0.000 0.994 116 E CA 0.195 56.542 56.400 -0.087 0.000 0.945 116 E CB 0.592 30.243 29.700 -0.082 0.000 0.990 116 E HN 0.368 nan 8.360 nan 0.000 0.493 117 G N 2.345 111.012 108.800 -0.222 0.000 2.198 117 G HA2 -0.280 3.681 3.960 0.001 0.000 0.257 117 G HA3 -0.280 3.681 3.960 0.001 0.000 0.257 117 G C 0.112 174.851 174.900 -0.269 0.000 1.042 117 G CA -0.016 44.913 45.100 -0.284 0.000 0.791 117 G HN 0.195 nan 8.290 nan 0.000 0.502 118 I N 1.180 121.593 120.570 -0.262 0.000 2.441 118 I HA 0.454 4.624 4.170 0.001 0.000 0.287 118 I C 1.299 177.259 176.117 -0.261 0.000 1.049 118 I CA -0.190 60.980 61.300 -0.217 0.000 1.381 118 I CB 1.306 39.199 38.000 -0.179 0.000 1.409 118 I HN 0.378 nan 8.210 nan 0.000 0.523 119 A N 9.580 132.272 122.820 -0.212 0.000 2.546 119 A HA 0.158 4.479 4.320 0.001 0.000 0.243 119 A C -1.380 176.094 177.584 -0.183 0.000 1.063 119 A CA -0.824 51.089 52.037 -0.207 0.000 0.757 119 A CB -0.335 18.579 19.000 -0.143 0.000 0.991 119 A HN 0.619 nan 8.150 nan 0.000 0.503 120 P HA -0.094 nan 4.420 nan 0.000 0.226 120 P C 0.211 177.463 177.300 -0.079 0.000 1.153 120 P CA 1.227 64.243 63.100 -0.139 0.000 0.777 120 P CB 0.067 31.718 31.700 -0.082 0.000 0.794 121 D N -1.022 119.340 120.400 -0.063 0.000 2.342 121 D HA 0.019 4.659 4.640 0.001 0.000 0.221 121 D C 0.694 176.966 176.300 -0.047 0.000 1.101 121 D CA -0.704 53.273 54.000 -0.039 0.000 0.837 121 D CB -0.944 39.846 40.800 -0.018 0.000 0.938 121 D HN 0.030 nan 8.370 nan 0.000 0.508 122 L N 1.356 122.540 121.223 -0.066 0.000 2.578 122 L HA -0.032 4.309 4.340 0.001 0.000 0.279 122 L C 1.280 178.124 176.870 -0.043 0.000 1.227 122 L CA 0.508 55.312 54.840 -0.059 0.000 0.900 122 L CB 0.419 42.433 42.059 -0.075 0.000 1.144 122 L HN -0.070 nan 8.230 nan 0.000 0.496 123 E N 2.048 122.227 120.200 -0.036 0.000 2.204 123 E HA -0.132 4.219 4.350 0.001 0.000 0.194 123 E C 1.527 178.115 176.600 -0.021 0.000 0.989 123 E CA 1.391 57.774 56.400 -0.029 0.000 0.824 123 E CB 0.097 29.781 29.700 -0.027 0.000 0.756 123 E HN 0.926 nan 8.360 nan 0.000 0.477 124 S N 0.242 115.930 115.700 -0.020 0.000 2.575 124 S HA 0.017 4.487 4.470 0.001 0.000 0.215 124 S C 1.795 176.394 174.600 -0.003 0.000 0.966 124 S CA -0.191 58.005 58.200 -0.008 0.000 0.911 124 S CB 0.068 63.260 63.200 -0.014 0.000 0.780 124 S HN 0.049 nan 8.310 nan 0.000 0.514 125 L N 2.755 123.969 121.223 -0.015 0.000 2.046 125 L HA 0.176 4.516 4.340 0.001 0.000 0.208 125 L C -1.169 175.732 176.870 0.052 0.000 1.077 125 L CA 1.465 56.293 54.840 -0.020 0.000 0.747 125 L CB -1.367 40.657 42.059 -0.059 0.000 0.896 125 L HN 0.114 nan 8.230 nan 0.000 0.432 126 P HA -0.178 nan 4.420 nan 0.000 0.216 126 P C 1.559 179.033 177.300 0.291 0.000 1.153 126 P CA 2.115 65.411 63.100 0.326 0.000 0.858 126 P CB -0.156 31.630 31.700 0.143 0.000 0.789 127 A N -0.917 121.993 122.820 0.150 0.000 1.898 127 A HA -0.153 4.168 4.320 0.001 0.000 0.216 127 A C 2.216 179.832 177.584 0.054 0.000 1.181 127 A CA 1.354 53.458 52.037 0.111 0.000 0.620 127 A CB -1.639 17.402 19.000 0.068 0.000 0.819 127 A HN 0.098 nan 8.150 nan 0.000 0.442 128 L N -0.624 120.609 121.223 0.017 0.000 2.046 128 L HA -0.176 4.164 4.340 0.001 0.000 0.208 128 L C 2.539 179.367 176.870 -0.071 0.000 1.077 128 L CA 1.166 55.988 54.840 -0.031 0.000 0.747 128 L CB -0.507 41.523 42.059 -0.049 0.000 0.896 128 L HN 0.250 nan 8.230 nan 0.000 0.432 129 V N -1.177 118.692 119.914 -0.075 0.000 2.358 129 V HA -0.264 3.857 4.120 0.001 0.000 0.246 129 V C 2.571 178.513 176.094 -0.252 0.000 1.047 129 V CA 1.889 64.080 62.300 -0.181 0.000 1.035 129 V CB -0.211 31.506 31.823 -0.176 0.000 0.658 129 V HN 0.371 nan 8.190 nan 0.000 0.452 130 S N -0.705 114.923 115.700 -0.120 0.000 2.359 130 S HA -0.288 4.182 4.470 0.001 0.000 0.224 130 S C 2.014 176.562 174.600 -0.087 0.000 1.035 130 S CA 1.950 60.110 58.200 -0.067 0.000 1.018 130 S CB -0.326 62.961 63.200 0.145 0.000 0.876 130 S HN 0.707 nan 8.310 nan 0.000 0.448 131 E N 0.769 120.936 120.200 -0.055 0.000 2.058 131 E HA -0.258 4.093 4.350 0.001 0.000 0.194 131 E C 2.057 178.590 176.600 -0.111 0.000 0.997 131 E CA 1.349 57.715 56.400 -0.056 0.000 0.801 131 E CB -0.076 29.602 29.700 -0.038 0.000 0.746 131 E HN 0.169 nan 8.360 nan 0.000 0.450 132 K N 0.625 120.929 120.400 -0.159 0.000 2.097 132 K HA -0.095 4.225 4.320 0.001 0.000 0.206 132 K C 1.809 178.261 176.600 -0.246 0.000 1.049 132 K CA 1.220 57.397 56.287 -0.184 0.000 0.933 132 K CB -0.170 32.211 32.500 -0.199 0.000 0.717 132 K HN 0.186 nan 8.250 nan 0.000 0.442 133 L N -0.947 120.040 121.223 -0.394 0.000 2.592 133 L HA 0.242 4.582 4.340 0.001 0.000 0.227 133 L C 0.905 177.538 176.870 -0.395 0.000 1.127 133 L CA 0.261 54.760 54.840 -0.568 0.000 0.884 133 L CB -0.076 41.226 42.059 -1.263 0.000 1.065 133 L HN 0.494 nan 8.230 nan 0.000 0.457 134 G N -0.696 107.985 108.800 -0.198 0.000 2.198 134 G HA2 -0.252 3.708 3.960 0.001 0.000 0.260 134 G HA3 -0.252 3.708 3.960 0.001 0.000 0.260 134 G C -0.168 174.826 174.900 0.157 0.000 1.025 134 G CA -0.233 44.853 45.100 -0.023 0.000 0.769 134 G HN 0.163 nan 8.290 nan 0.000 0.507 135 W N 0.029 121.314 121.300 -0.025 0.000 2.253 135 W HA 0.544 5.204 4.660 0.000 0.000 0.348 135 W C 0.481 177.016 176.519 0.027 0.000 1.229 135 W CA -1.585 55.764 57.345 0.006 0.000 1.335 135 W CB 0.412 29.828 29.460 -0.074 0.000 1.165 135 W HN 0.124 nan 8.180 nan 0.000 0.631 136 D N 2.288 122.873 120.400 0.309 0.000 2.352 136 D HA 0.021 4.662 4.640 0.001 0.000 0.245 136 D C 1.454 177.877 176.300 0.205 0.000 1.224 136 D CA -0.043 54.075 54.000 0.197 0.000 0.879 136 D CB 0.634 41.525 40.800 0.152 0.000 1.057 136 D HN 0.387 nan 8.370 nan 0.000 0.491 137 R N 2.880 123.491 120.500 0.185 0.000 2.096 137 R HA -0.184 4.156 4.340 0.001 0.000 0.240 137 R C 1.765 178.185 176.300 0.200 0.000 1.139 137 R CA 1.811 58.035 56.100 0.206 0.000 0.952 137 R CB -0.193 30.195 30.300 0.145 0.000 0.854 137 R HN 0.356 nan 8.270 nan 0.000 0.436 138 S N -0.339 115.456 115.700 0.158 0.000 2.368 138 S HA -0.073 4.398 4.470 0.001 0.000 0.224 138 S C 2.018 176.756 174.600 0.230 0.000 1.029 138 S CA 1.083 59.396 58.200 0.189 0.000 0.988 138 S CB -0.242 63.013 63.200 0.092 0.000 0.838 138 S HN 0.556 nan 8.310 nan 0.000 0.462 139 A N 0.994 123.899 122.820 0.141 0.000 1.892 139 A HA -0.075 4.245 4.320 0.001 0.000 0.218 139 A C 1.980 179.701 177.584 0.228 0.000 1.188 139 A CA 1.854 53.998 52.037 0.178 0.000 0.631 139 A CB -1.185 17.936 19.000 0.202 0.000 0.822 139 A HN 0.653 nan 8.150 nan 0.000 0.447 140 F N 1.094 120.953 119.950 -0.151 0.000 2.075 140 F HA -0.152 4.375 4.527 0.001 0.000 0.297 140 F C 2.193 177.944 175.800 -0.081 0.000 1.113 140 F CA 2.118 59.801 58.000 -0.527 0.000 1.218 140 F CB -0.638 38.058 39.000 -0.506 0.000 0.984 140 F HN 0.411 nan 8.300 nan 0.000 0.472 141 E N -1.326 118.805 120.200 -0.115 0.000 2.153 141 E HA -0.237 4.113 4.350 0.001 0.000 0.194 141 E C 1.957 178.470 176.600 -0.146 0.000 0.988 141 E CA 1.481 57.762 56.400 -0.197 0.000 0.811 141 E CB -0.350 29.310 29.700 -0.067 0.000 0.746 141 E HN 0.540 nan 8.360 nan 0.000 0.466 142 H N -0.415 118.627 119.070 -0.047 0.000 2.357 142 H HA -0.107 4.449 4.556 0.001 0.000 0.301 142 H C 1.652 176.981 175.328 0.000 0.000 1.082 142 H CA 1.472 57.515 56.048 -0.008 0.000 1.342 142 H CB -0.294 29.495 29.762 0.044 0.000 1.389 142 H HN 0.154 nan 8.280 nan 0.000 0.511 143 F N 1.016 120.990 119.950 0.041 0.000 2.095 143 F HA -0.206 4.321 4.527 0.001 0.000 0.298 143 F C 1.918 177.675 175.800 -0.072 0.000 1.104 143 F CA 1.218 59.242 58.000 0.040 0.000 1.232 143 F CB -0.569 38.540 39.000 0.182 0.000 0.987 143 F HN 0.058 nan 8.300 nan 0.000 0.475 144 L N -0.290 120.791 121.223 -0.236 0.000 2.129 144 L HA -0.263 4.078 4.340 0.001 0.000 0.212 144 L C 2.103 178.799 176.870 -0.290 0.000 1.087 144 L CA 1.709 56.356 54.840 -0.323 0.000 0.757 144 L CB -0.805 41.037 42.059 -0.363 0.000 0.896 144 L HN 0.174 nan 8.230 nan 0.000 0.434 145 S N -1.283 114.271 115.700 -0.243 0.000 2.575 145 S HA 0.037 4.507 4.470 0.001 0.000 0.215 145 S C 0.886 175.379 174.600 -0.177 0.000 0.966 145 S CA -0.041 58.046 58.200 -0.188 0.000 0.911 145 S CB -0.077 63.022 63.200 -0.169 0.000 0.780 145 S HN 0.493 nan 8.310 nan 0.000 0.514 146 S N 2.402 117.961 115.700 -0.234 0.000 2.572 146 S HA 0.234 4.704 4.470 0.001 0.000 0.279 146 S C 0.944 175.440 174.600 -0.173 0.000 1.341 146 S CA -0.665 57.425 58.200 -0.183 0.000 1.043 146 S CB 0.468 63.557 63.200 -0.186 0.000 0.887 146 S HN 0.154 nan 8.310 nan 0.000 0.516 147 N N 2.114 120.753 118.700 -0.101 0.000 2.120 147 N HA -0.114 4.627 4.740 0.001 0.000 0.188 147 N C 2.050 177.509 175.510 -0.084 0.000 1.024 147 N CA 1.603 54.608 53.050 -0.076 0.000 0.852 147 N CB -1.185 37.275 38.487 -0.045 0.000 1.003 147 N HN 0.853 nan 8.380 nan 0.000 0.424 148 A N 1.205 123.975 122.820 -0.083 0.000 1.908 148 A HA -0.056 4.264 4.320 0.001 0.000 0.218 148 A C 2.414 179.942 177.584 -0.094 0.000 1.181 148 A CA 2.072 54.077 52.037 -0.055 0.000 0.627 148 A CB -0.830 18.172 19.000 0.003 0.000 0.818 148 A HN 0.339 nan 8.150 nan 0.000 0.445 149 A N -1.247 121.402 122.820 -0.285 0.000 1.877 149 A HA -0.105 4.215 4.320 0.001 0.000 0.216 149 A C 2.322 179.835 177.584 -0.119 0.000 1.186 149 A CA 2.341 54.135 52.037 -0.405 0.000 0.620 149 A CB -1.282 17.080 19.000 -1.064 0.000 0.822 149 A HN 0.423 nan 8.150 nan 0.000 0.443 150 T N -0.142 114.355 114.554 -0.095 0.000 2.821 150 T HA -0.105 4.246 4.350 0.001 0.000 0.267 150 T C 1.738 176.463 174.700 0.043 0.000 1.046 150 T CA 1.570 63.691 62.100 0.034 0.000 1.139 150 T CB -0.241 68.638 68.868 0.018 0.000 0.871 150 T HN 0.651 nan 8.240 nan 0.000 0.454 151 E N 0.803 120.993 120.200 -0.017 0.000 2.077 151 E HA -0.130 4.220 4.350 0.001 0.000 0.193 151 E C 2.528 179.098 176.600 -0.050 0.000 0.989 151 E CA 0.936 57.319 56.400 -0.029 0.000 0.800 151 E CB -0.085 29.594 29.700 -0.034 0.000 0.746 151 E HN 0.359 nan 8.360 nan 0.000 0.452 152 R N -0.275 120.183 120.500 -0.070 0.000 2.081 152 R HA -0.167 4.173 4.340 0.001 0.000 0.235 152 R C 2.311 178.401 176.300 -0.351 0.000 1.131 152 R CA 1.393 57.377 56.100 -0.192 0.000 0.960 152 R CB -0.408 29.795 30.300 -0.162 0.000 0.856 152 R HN 0.219 nan 8.270 nan 0.000 0.436 153 Y N 2.209 122.281 120.300 -0.381 0.000 2.097 153 Y HA -0.262 4.289 4.550 0.001 0.000 0.282 153 Y C 1.604 177.442 175.900 -0.104 0.000 1.152 153 Y CA 1.646 59.610 58.100 -0.226 0.000 1.136 153 Y CB -0.466 38.008 38.460 0.023 0.000 0.975 153 Y HN 0.039 nan 8.280 nan 0.000 0.498 154 D N 0.129 120.478 120.400 -0.084 0.000 2.123 154 D HA -0.184 4.456 4.640 0.001 0.000 0.196 154 D C 2.096 178.343 176.300 -0.089 0.000 0.992 154 D CA 1.793 55.705 54.000 -0.146 0.000 0.833 154 D CB -0.326 40.426 40.800 -0.080 0.000 0.954 154 D HN 0.555 nan 8.370 nan 0.000 0.455 155 E N 0.142 120.299 120.200 -0.072 0.000 2.038 155 E HA -0.198 4.152 4.350 0.001 0.000 0.195 155 E C 2.163 178.771 176.600 0.014 0.000 1.000 155 E CA 0.908 57.292 56.400 -0.027 0.000 0.803 155 E CB 0.041 29.713 29.700 -0.047 0.000 0.750 155 E HN 0.196 nan 8.360 nan 0.000 0.448 156 Q N -0.126 119.656 119.800 -0.029 0.000 2.119 156 Q HA -0.081 4.260 4.340 0.001 0.000 0.201 156 Q C 2.284 178.317 176.000 0.055 0.000 0.972 156 Q CA 1.325 57.162 55.803 0.056 0.000 0.847 156 Q CB -0.537 28.278 28.738 0.128 0.000 0.903 156 Q HN 0.266 nan 8.270 nan 0.000 0.433 157 T N 0.520 115.049 114.554 -0.041 0.000 2.777 157 T HA -0.145 4.205 4.350 0.001 0.000 0.266 157 T C 1.629 176.300 174.700 -0.049 0.000 1.040 157 T CA 1.191 63.239 62.100 -0.087 0.000 1.141 157 T CB -0.291 68.438 68.868 -0.231 0.000 0.868 157 T HN 0.418 nan 8.240 nan 0.000 0.444 158 H N 1.232 120.247 119.070 -0.091 0.000 2.319 158 H HA -0.058 4.498 4.556 0.001 0.000 0.299 158 H C 2.426 177.723 175.328 -0.052 0.000 1.092 158 H CA 1.705 57.711 56.048 -0.069 0.000 1.302 158 H CB -0.238 29.486 29.762 -0.062 0.000 1.373 158 H HN 0.354 nan 8.280 nan 0.000 0.497 159 A N 1.196 124.009 122.820 -0.012 0.000 1.908 159 A HA -0.142 4.178 4.320 0.001 0.000 0.218 159 A C 2.735 180.254 177.584 -0.109 0.000 1.181 159 A CA 1.954 53.969 52.037 -0.037 0.000 0.627 159 A CB -1.096 17.941 19.000 0.061 0.000 0.818 159 A HN 0.593 nan 8.150 nan 0.000 0.445 160 A N 0.007 122.777 122.820 -0.083 0.000 1.883 160 A HA -0.129 4.191 4.320 0.001 0.000 0.217 160 A C 2.133 179.567 177.584 -0.250 0.000 1.186 160 A CA 1.628 53.522 52.037 -0.239 0.000 0.624 160 A CB -0.663 18.216 19.000 -0.202 0.000 0.822 160 A HN 0.512 nan 8.150 nan 0.000 0.444 161 I N -0.406 120.029 120.570 -0.226 0.000 2.226 161 I HA -0.273 3.898 4.170 0.001 0.000 0.245 161 I C 2.433 178.415 176.117 -0.225 0.000 1.100 161 I CA 1.631 62.803 61.300 -0.213 0.000 1.374 161 I CB -0.495 37.372 38.000 -0.223 0.000 1.057 161 I HN 0.439 nan 8.210 nan 0.000 0.413 162 E N 0.356 120.374 120.200 -0.303 0.000 2.204 162 E HA -0.227 4.123 4.350 0.001 0.000 0.195 162 E C 2.045 178.555 176.600 -0.150 0.000 0.990 162 E CA 0.764 57.026 56.400 -0.230 0.000 0.821 162 E CB -0.095 29.466 29.700 -0.232 0.000 0.750 162 E HN 0.358 nan 8.360 nan 0.000 0.477 163 R N 0.505 120.905 120.500 -0.167 0.000 2.310 163 R HA 0.013 4.353 4.340 0.001 0.000 0.202 163 R C -0.105 176.185 176.300 -0.016 0.000 0.933 163 R CA 0.215 56.231 56.100 -0.140 0.000 1.054 163 R CB 0.169 30.287 30.300 -0.303 0.000 0.985 163 R HN -0.030 nan 8.270 nan 0.000 0.489 164 K N -0.818 119.552 120.400 -0.051 0.000 3.339 164 K HA -0.118 4.203 4.320 0.001 0.000 0.299 164 K C -0.624 175.975 176.600 -0.000 0.000 1.270 164 K CA 0.533 56.818 56.287 -0.004 0.000 0.875 164 K CB -2.178 30.341 32.500 0.031 0.000 1.298 164 K HN 0.022 nan 8.250 nan 0.000 0.485 165 V N 2.243 122.092 119.914 -0.108 0.000 2.521 165 V HA 0.057 4.177 4.120 0.001 0.000 0.286 165 V C 1.168 177.126 176.094 -0.228 0.000 1.034 165 V CA 0.559 62.696 62.300 -0.270 0.000 1.045 165 V CB -0.099 31.488 31.823 -0.392 0.000 0.974 165 V HN 0.354 nan 8.190 nan 0.000 0.480 166 F N 1.885 121.678 119.950 -0.262 0.000 2.767 166 F HA 0.793 5.320 4.527 0.001 0.000 0.323 166 F C 0.705 176.317 175.800 -0.314 0.000 1.091 166 F CA -0.041 57.789 58.000 -0.284 0.000 1.192 166 F CB 0.111 38.904 39.000 -0.345 0.000 1.056 166 F HN 0.542 nan 8.300 nan 0.000 0.571 167 G N 0.387 108.704 108.800 -0.805 0.000 2.606 167 G HA2 0.569 4.529 3.960 0.001 0.000 0.300 167 G HA3 0.569 4.529 3.960 0.001 0.000 0.300 167 G C -1.855 172.965 174.900 -0.134 0.000 1.360 167 G CA -0.250 44.612 45.100 -0.396 0.000 0.783 167 G HN 0.585 nan 8.290 nan 0.000 0.484 168 V N -2.668 117.397 119.914 0.252 0.000 3.078 168 V HA 0.918 5.039 4.120 0.001 0.000 0.311 168 V C -2.728 173.590 176.094 0.374 0.000 1.138 168 V CA -2.536 59.952 62.300 0.312 0.000 1.007 168 V CB 2.261 34.217 31.823 0.220 0.000 1.045 168 V HN 0.709 nan 8.190 nan 0.000 0.432 169 P HA 0.380 nan 4.420 nan 0.000 0.280 169 P C -0.466 177.050 177.300 0.361 0.000 1.244 169 P CA 0.318 63.631 63.100 0.355 0.000 0.784 169 P CB 1.084 33.030 31.700 0.410 0.000 0.913 170 T N 3.701 118.494 114.554 0.398 0.000 2.841 170 T HA 0.607 4.958 4.350 0.001 0.000 0.283 170 T C -0.258 174.725 174.700 0.471 0.000 1.000 170 T CA -0.295 61.989 62.100 0.308 0.000 0.977 170 T CB 0.855 69.767 68.868 0.073 0.000 0.979 170 T HN 0.241 nan 8.240 nan 0.000 0.446 171 M N 3.062 122.855 119.600 0.322 0.000 2.326 171 M HA 0.615 5.095 4.480 0.001 0.000 0.306 171 M C -1.418 175.062 176.300 0.301 0.000 1.054 171 M CA -0.387 55.153 55.300 0.399 0.000 0.922 171 M CB 1.438 34.207 32.600 0.282 0.000 1.632 171 M HN 0.446 nan 8.290 nan 0.000 0.436 172 F N 2.965 123.124 119.950 0.348 0.000 2.508 172 F HA 0.809 5.337 4.527 0.001 0.000 0.325 172 F C -0.819 175.143 175.800 0.270 0.000 1.090 172 F CA -0.909 57.240 58.000 0.249 0.000 0.945 172 F CB 1.673 40.784 39.000 0.185 0.000 1.156 172 F HN 0.400 nan 8.300 nan 0.000 0.463 173 L N 2.756 124.256 121.223 0.461 0.000 2.441 173 L HA 0.754 5.095 4.340 0.001 0.000 0.270 173 L C 0.128 177.142 176.870 0.240 0.000 0.973 173 L CA 0.164 55.220 54.840 0.360 0.000 0.842 173 L CB 1.056 43.375 42.059 0.432 0.000 1.239 173 L HN 0.833 nan 8.230 nan 0.000 0.406 174 G N 3.968 112.876 108.800 0.180 0.000 2.622 174 G HA2 -0.330 3.631 3.960 0.001 0.000 0.307 174 G HA3 -0.330 3.631 3.960 0.001 0.000 0.307 174 G C 0.425 175.397 174.900 0.121 0.000 1.226 174 G CA 0.574 45.745 45.100 0.120 0.000 0.997 174 G HN 0.649 nan 8.290 nan 0.000 0.551 175 D N 2.312 122.753 120.400 0.068 0.000 2.340 175 D HA 0.183 4.823 4.640 0.001 0.000 0.217 175 D C 0.677 176.965 176.300 -0.020 0.000 1.081 175 D CA 0.396 54.428 54.000 0.053 0.000 0.842 175 D CB 0.362 41.172 40.800 0.016 0.000 0.934 175 D HN 0.563 nan 8.370 nan 0.000 0.511 176 E N 0.876 120.998 120.200 -0.131 0.000 2.191 176 E HA 0.433 4.784 4.350 0.001 0.000 0.278 176 E C -0.433 175.714 176.600 -0.754 0.000 0.972 176 E CA -0.358 55.716 56.400 -0.543 0.000 0.804 176 E CB 2.556 31.757 29.700 -0.832 0.000 1.110 176 E HN -0.010 nan 8.360 nan 0.000 0.394 177 M N 3.421 122.444 119.600 -0.961 0.000 2.464 177 M HA 0.431 4.911 4.480 0.001 0.000 0.308 177 M C -1.903 173.888 176.300 -0.847 0.000 1.127 177 M CA -0.518 54.175 55.300 -1.012 0.000 0.913 177 M CB 1.631 33.595 32.600 -1.060 0.000 1.689 177 M HN 0.512 nan 8.290 nan 0.000 0.445 178 W N 3.628 124.771 121.300 -0.261 0.000 2.915 178 W HA 0.345 5.005 4.660 0.001 0.000 0.337 178 W C -1.676 174.827 176.519 -0.027 0.000 1.102 178 W CA -0.722 56.557 57.345 -0.109 0.000 1.224 178 W CB 1.537 30.923 29.460 -0.124 0.000 1.416 178 W HN 0.769 nan 8.180 nan 0.000 0.503 179 W N 3.017 124.346 121.300 0.048 0.000 2.471 179 W HA 0.609 5.269 4.660 0.000 0.000 0.318 179 W C -0.062 176.453 176.519 -0.006 0.000 1.034 179 W CA -0.725 56.593 57.345 -0.046 0.000 1.224 179 W CB 1.205 30.597 29.460 -0.113 0.000 1.335 179 W HN 0.604 nan 8.180 nan 0.000 0.452 180 G N 4.239 112.776 108.800 -0.438 0.000 2.697 180 G HA2 -0.236 3.724 3.960 0.001 0.000 0.684 180 G HA3 -0.236 3.724 3.960 0.001 0.000 0.684 180 G C 0.017 174.710 174.900 -0.344 0.000 1.274 180 G CA -0.339 44.382 45.100 -0.632 0.000 0.806 180 G HN 0.917 nan 8.290 nan 0.000 0.644 181 N N 0.517 119.000 118.700 -0.361 0.000 2.205 181 N HA -0.143 4.598 4.740 0.001 0.000 0.186 181 N C 1.749 177.009 175.510 -0.416 0.000 1.015 181 N CA 2.303 55.148 53.050 -0.342 0.000 0.862 181 N CB 0.027 38.269 38.487 -0.408 0.000 0.986 181 N HN 0.691 nan 8.380 nan 0.000 0.429 182 D N -1.268 118.829 120.400 -0.505 0.000 2.371 182 D HA -0.059 4.581 4.640 0.001 0.000 0.234 182 D C 0.788 177.122 176.300 0.056 0.000 1.049 182 D CA 0.364 54.221 54.000 -0.237 0.000 0.907 182 D CB -0.048 40.675 40.800 -0.128 0.000 0.891 182 D HN 0.197 nan 8.370 nan 0.000 0.531 183 R N -0.348 120.101 120.500 -0.085 0.000 2.476 183 R HA 0.310 4.650 4.340 0.001 0.000 0.276 183 R C 1.874 177.940 176.300 -0.389 0.000 0.941 183 R CA -0.175 55.827 56.100 -0.165 0.000 1.088 183 R CB -0.184 30.076 30.300 -0.066 0.000 1.216 183 R HN 0.261 nan 8.270 nan 0.000 0.533 184 L N 0.882 121.972 121.223 -0.221 0.000 2.187 184 L HA -0.172 4.169 4.340 0.001 0.000 0.213 184 L C 2.141 178.851 176.870 -0.265 0.000 1.100 184 L CA 1.449 56.124 54.840 -0.275 0.000 0.765 184 L CB -0.595 41.365 42.059 -0.164 0.000 0.904 184 L HN 0.134 nan 8.230 nan 0.000 0.437 185 F N -1.073 118.770 119.950 -0.178 0.000 2.216 185 F HA -0.187 4.341 4.527 0.001 0.000 0.300 185 F C 2.215 177.879 175.800 -0.227 0.000 1.085 185 F CA 1.088 59.004 58.000 -0.140 0.000 1.326 185 F CB -0.745 38.230 39.000 -0.041 0.000 1.027 185 F HN -0.056 nan 8.300 nan 0.000 0.497 186 M N 0.114 118.973 119.600 -1.234 0.000 2.200 186 M HA -0.030 4.451 4.480 0.001 0.000 0.265 186 M C 2.174 177.849 176.300 -1.041 0.000 1.066 186 M CA 1.118 55.785 55.300 -1.055 0.000 1.127 186 M CB -0.441 31.559 32.600 -0.999 0.000 1.379 186 M HN 0.392 nan 8.290 nan 0.000 0.420 187 L N 0.914 121.318 121.223 -1.364 0.000 2.056 187 L HA -0.128 4.212 4.340 0.001 0.000 0.207 187 L C 1.951 178.479 176.870 -0.571 0.000 1.078 187 L CA 1.974 56.037 54.840 -1.295 0.000 0.749 187 L CB -0.567 40.910 42.059 -0.971 0.000 0.901 187 L HN 0.245 nan 8.230 nan 0.000 0.433 188 E N -0.604 119.359 120.200 -0.395 0.000 2.077 188 E HA -0.199 4.151 4.350 0.001 0.000 0.193 188 E C 2.239 178.743 176.600 -0.160 0.000 0.989 188 E CA 1.487 57.764 56.400 -0.206 0.000 0.800 188 E CB -0.202 29.428 29.700 -0.116 0.000 0.746 188 E HN 0.738 nan 8.360 nan 0.000 0.452 189 S N 1.071 116.674 115.700 -0.161 0.000 2.368 189 S HA -0.134 4.337 4.470 0.001 0.000 0.225 189 S C 2.286 176.845 174.600 -0.068 0.000 1.030 189 S CA 0.951 59.101 58.200 -0.084 0.000 0.999 189 S CB -0.281 62.894 63.200 -0.041 0.000 0.844 189 S HN 0.274 nan 8.310 nan 0.000 0.459 190 A N 1.968 124.733 122.820 -0.091 0.000 1.908 190 A HA 0.033 4.353 4.320 0.001 0.000 0.218 190 A C 2.400 179.982 177.584 -0.002 0.000 1.181 190 A CA 1.764 53.809 52.037 0.014 0.000 0.627 190 A CB -0.805 18.274 19.000 0.132 0.000 0.818 190 A HN 0.605 nan 8.150 nan 0.000 0.445 191 M N -0.802 118.763 119.600 -0.058 0.000 2.086 191 M HA -0.098 4.383 4.480 0.001 0.000 0.261 191 M C 2.357 178.627 176.300 -0.050 0.000 1.067 191 M CA 1.455 56.726 55.300 -0.047 0.000 1.116 191 M CB -0.629 31.921 32.600 -0.084 0.000 1.348 191 M HN 0.520 nan 8.290 nan 0.000 0.407 192 G N 0.097 108.856 108.800 -0.069 0.000 2.440 192 G HA2 -0.263 3.697 3.960 0.001 0.000 0.218 192 G HA3 -0.263 3.697 3.960 0.001 0.000 0.218 192 G C 1.525 176.403 174.900 -0.036 0.000 1.154 192 G CA 1.130 46.189 45.100 -0.068 0.000 0.767 192 G HN 0.409 nan 8.290 nan 0.000 0.552 193 R N -0.050 120.440 120.500 -0.017 0.000 2.083 193 R HA 0.032 4.373 4.340 0.001 0.000 0.237 193 R C 2.516 178.819 176.300 0.004 0.000 1.137 193 R CA 1.255 57.355 56.100 0.001 0.000 0.951 193 R CB -0.390 29.921 30.300 0.019 0.000 0.851 193 R HN 0.387 nan 8.270 nan 0.000 0.434 194 L N -0.044 121.184 121.223 0.009 0.000 2.056 194 L HA -0.209 4.131 4.340 0.001 0.000 0.207 194 L C 2.875 179.747 176.870 0.003 0.000 1.078 194 L CA 1.104 55.953 54.840 0.015 0.000 0.749 194 L CB -0.575 41.500 42.059 0.026 0.000 0.901 194 L HN 0.492 nan 8.230 nan 0.000 0.433 195 C N 0.626 119.919 119.300 -0.012 0.000 2.413 195 C HA -0.190 4.271 4.460 0.001 0.000 0.276 195 C C 3.029 178.010 174.990 -0.016 0.000 1.236 195 C CA 1.043 60.049 59.018 -0.020 0.000 1.735 195 C CB -0.726 26.987 27.740 -0.045 0.000 2.031 195 C HN 0.413 nan 8.230 nan 0.000 0.474 196 R N -0.150 120.340 120.500 -0.017 0.000 2.075 196 R HA -0.127 4.213 4.340 0.001 0.000 0.232 196 R C 2.475 178.773 176.300 -0.004 0.000 1.126 196 R CA 1.809 57.901 56.100 -0.012 0.000 0.963 196 R CB -0.417 29.876 30.300 -0.012 0.000 0.858 196 R HN 0.697 nan 8.270 nan 0.000 0.435 197 Q N 0.136 119.937 119.800 0.001 0.000 2.079 197 Q HA -0.096 4.244 4.340 0.001 0.000 0.200 197 Q C 1.667 177.670 176.000 0.006 0.000 0.974 197 Q CA 1.096 56.903 55.803 0.006 0.000 0.840 197 Q CB -0.058 28.687 28.738 0.011 0.000 0.898 197 Q HN 0.287 nan 8.270 nan 0.000 0.430 198 N N 0.300 119.003 118.700 0.006 0.000 2.453 198 N HA -0.070 4.671 4.740 0.001 0.000 0.183 198 N C 1.066 176.579 175.510 0.004 0.000 1.041 198 N CA 1.075 54.129 53.050 0.006 0.000 0.900 198 N CB 0.005 38.497 38.487 0.008 0.000 0.961 198 N HN 0.215 nan 8.380 nan 0.000 0.443 199 A N 0.207 123.027 122.820 -0.000 0.000 2.275 199 A HA 0.069 4.389 4.320 0.001 0.000 0.212 199 A C -0.036 177.548 177.584 -0.000 0.000 1.201 199 A CA 0.018 52.054 52.037 -0.001 0.000 0.843 199 A CB 0.233 19.229 19.000 -0.006 0.000 0.873 199 A HN 0.093 nan 8.150 nan 0.000 0.492 200 D N -1.488 118.913 120.400 0.001 0.000 2.870 200 D HA -0.171 4.470 4.640 0.001 0.000 0.228 200 D C 0.658 176.959 176.300 0.001 0.000 1.147 200 D CA 0.964 54.965 54.000 0.002 0.000 0.757 200 D CB -1.658 39.144 40.800 0.003 0.000 1.091 200 D HN 0.543 nan 8.370 nan 0.000 0.429 201 L N -1.266 119.956 121.223 -0.001 0.000 2.354 201 L HA 0.066 4.406 4.340 0.001 0.000 0.212 201 L C 0.896 177.766 176.870 -0.000 0.000 1.091 201 L CA 0.794 55.632 54.840 -0.002 0.000 0.828 201 L CB 0.189 42.245 42.059 -0.005 0.000 0.973 201 L HN -0.114 nan 8.230 nan 0.000 0.461 202 S N -0.957 114.744 115.700 0.001 0.000 2.542 202 S HA 0.424 4.895 4.470 0.001 0.000 0.293 202 S C 0.035 174.639 174.600 0.005 0.000 1.089 202 S CA -0.800 57.402 58.200 0.004 0.000 0.961 202 S CB 2.080 65.282 63.200 0.004 0.000 1.062 202 S HN 0.234 nan 8.310 nan 0.000 0.483 203 S N 0.000 115.704 115.700 0.007 0.000 2.498 203 S HA 0.000 4.470 4.470 0.001 0.000 0.327 203 S CA 0.000 58.205 58.200 0.008 0.000 1.107 203 S CB 0.000 63.205 63.200 0.008 0.000 0.593 203 S HN 0.000 nan 8.310 nan 0.000 0.517