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 1nb3_1_A DATA FIRST_RESID 1 DATA SEQUENCE YPPSMDWRKG NFVSPVKNQG ScGSCWTFST TGALESAVAI ATGKMLSLAE DATA SEQUENCE QQLVDcAFNN HGcQGGLPSQ AFEYIRYKGI MGEDTYPYKG QDDHcKFQPX DATA SEQUENCE XKAIAFVKDV ANITMNDEEA MVEAVLYNPV SFAFEVXTND FLMYRKGIYS DATA SEQUENCE STScDKVNHA VLAVGYGIPY WIVKNSWGPQ WGMNGYFLIE RGXXKXXNMc DATA SEQUENCE GLAACASYPI PV 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.879 175.900 -0.035 0.000 1.272 1 Y CA 0.000 58.067 58.100 -0.055 0.000 1.940 1 Y CB 0.000 38.417 38.460 -0.072 0.000 1.050 2 P HA 0.210 nan 4.420 nan 0.000 0.269 2 P C -1.924 175.462 177.300 0.144 0.000 1.215 2 P CA -1.162 61.990 63.100 0.087 0.000 0.780 2 P CB 0.515 32.229 31.700 0.023 0.000 0.898 3 P HA -0.100 nan 4.420 nan 0.000 0.219 3 P C -0.109 177.277 177.300 0.143 0.000 1.146 3 P CA 1.216 64.332 63.100 0.026 0.000 0.808 3 P CB 0.399 32.083 31.700 -0.026 0.000 0.779 4 S N -1.123 114.649 115.700 0.120 0.000 2.627 4 S HA 0.715 5.184 4.470 -0.001 0.000 0.283 4 S C -0.691 173.628 174.600 -0.468 0.000 1.127 4 S CA -0.400 57.744 58.200 -0.094 0.000 0.863 4 S CB 1.791 64.899 63.200 -0.153 0.000 1.121 4 S HN -0.067 nan 8.310 nan 0.000 0.479 5 M N 2.272 121.306 119.600 -0.945 0.000 2.534 5 M HA 0.589 5.069 4.480 -0.001 0.000 0.280 5 M C -2.598 173.310 176.300 -0.653 0.000 1.217 5 M CA -0.688 54.057 55.300 -0.924 0.000 0.893 5 M CB 2.097 33.869 32.600 -1.380 0.000 1.730 5 M HN 0.602 nan 8.290 nan 0.000 0.483 6 D N 2.246 122.339 120.400 -0.512 0.000 2.492 6 D HA 0.207 4.847 4.640 -0.001 0.000 0.229 6 D C -0.374 175.844 176.300 -0.137 0.000 1.345 6 D CA 0.024 53.868 54.000 -0.258 0.000 0.912 6 D CB -0.021 40.676 40.800 -0.171 0.000 1.526 6 D HN 0.701 nan 8.370 nan 0.000 0.505 7 W N 2.429 123.731 121.300 0.004 0.000 2.321 7 W HA -0.165 4.495 4.660 -0.001 0.000 0.285 7 W C 2.247 178.852 176.519 0.143 0.000 1.213 7 W CA 0.594 58.005 57.345 0.110 0.000 1.205 7 W CB -0.087 29.445 29.460 0.120 0.000 1.134 7 W HN 0.283 nan 8.180 nan 0.000 0.549 8 R N 0.596 121.248 120.500 0.253 0.000 2.091 8 R HA -0.121 4.219 4.340 -0.001 0.000 0.238 8 R C 1.478 177.820 176.300 0.070 0.000 1.136 8 R CA 1.032 57.212 56.100 0.133 0.000 0.959 8 R CB -0.757 29.555 30.300 0.021 0.000 0.856 8 R HN 0.137 nan 8.270 nan 0.000 0.437 9 K N 1.554 121.975 120.400 0.036 0.000 2.773 9 K HA 0.022 4.342 4.320 -0.001 0.000 0.222 9 K C 0.660 177.268 176.600 0.012 0.000 0.985 9 K CA 0.081 56.365 56.287 -0.005 0.000 1.126 9 K CB 0.066 32.539 32.500 -0.045 0.000 0.919 9 K HN 0.227 nan 8.250 nan 0.000 0.487 10 G N 0.655 109.434 108.800 -0.034 0.000 2.702 10 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.254 10 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.254 10 G C -0.317 174.291 174.900 -0.487 0.000 1.380 10 G CA -0.559 44.275 45.100 -0.442 0.000 1.042 10 G HN 0.157 nan 8.290 nan 0.000 0.557 11 N N 0.060 118.388 118.700 -0.620 0.000 2.819 11 N HA 0.213 4.953 4.740 -0.001 0.000 0.284 11 N C -0.238 175.098 175.510 -0.290 0.000 1.196 11 N CA -0.085 52.780 53.050 -0.310 0.000 1.114 11 N CB -0.669 37.699 38.487 -0.198 0.000 1.437 11 N HN 0.391 nan 8.380 nan 0.000 0.518 12 F N 0.037 120.035 119.950 0.080 0.000 2.831 12 F HA 0.247 4.774 4.527 -0.000 0.000 0.334 12 F C 0.051 175.872 175.800 0.036 0.000 1.071 12 F CA -0.501 57.530 58.000 0.051 0.000 1.172 12 F CB 0.966 40.029 39.000 0.105 0.000 1.054 12 F HN 0.020 nan 8.300 nan 0.000 0.572 13 V N 1.139 121.192 119.914 0.230 0.000 2.531 13 V HA 0.284 4.404 4.120 -0.001 0.000 0.301 13 V C 0.079 176.262 176.094 0.147 0.000 1.034 13 V CA -1.189 61.223 62.300 0.188 0.000 0.865 13 V CB 1.657 33.622 31.823 0.236 0.000 0.995 13 V HN 0.189 nan 8.190 nan 0.000 0.424 14 S N 5.552 121.326 115.700 0.123 0.000 2.608 14 S HA 0.483 4.953 4.470 -0.001 0.000 0.261 14 S C -2.407 172.264 174.600 0.119 0.000 1.314 14 S CA -0.911 57.348 58.200 0.099 0.000 0.992 14 S CB 0.277 63.521 63.200 0.072 0.000 0.935 14 S HN 0.540 nan 8.310 nan 0.000 0.564 15 P HA 0.187 nan 4.420 nan 0.000 0.271 15 P C -0.663 176.690 177.300 0.088 0.000 1.244 15 P CA -0.475 62.687 63.100 0.102 0.000 0.793 15 P CB 0.262 32.009 31.700 0.077 0.000 0.984 16 V N 2.013 121.973 119.914 0.077 0.000 2.614 16 V HA 0.085 4.205 4.120 -0.001 0.000 0.291 16 V C 0.717 176.810 176.094 -0.001 0.000 1.049 16 V CA 0.424 62.726 62.300 0.004 0.000 1.038 16 V CB 0.177 31.988 31.823 -0.020 0.000 0.980 16 V HN 0.433 nan 8.190 nan 0.000 0.481 17 K N 3.097 123.473 120.400 -0.039 0.000 2.166 17 K HA 0.435 4.755 4.320 -0.001 0.000 0.245 17 K C -0.504 175.941 176.600 -0.259 0.000 0.967 17 K CA -0.928 55.319 56.287 -0.067 0.000 0.863 17 K CB 1.249 33.829 32.500 0.133 0.000 1.107 17 K HN 0.512 nan 8.250 nan 0.000 0.436 18 N N 2.075 120.612 118.700 -0.270 0.000 2.400 18 N HA 0.035 4.775 4.740 -0.001 0.000 0.288 18 N C -0.222 174.983 175.510 -0.509 0.000 1.024 18 N CA -0.018 52.864 53.050 -0.279 0.000 0.894 18 N CB 1.628 40.050 38.487 -0.109 0.000 1.173 18 N HN 0.671 nan 8.380 nan 0.000 0.487 19 Q N 3.042 122.532 119.800 -0.516 0.000 2.280 19 Q HA 0.186 4.526 4.340 -0.001 0.000 0.228 19 Q C 0.656 176.593 176.000 -0.105 0.000 0.857 19 Q CA 0.362 55.825 55.803 -0.566 0.000 0.939 19 Q CB 0.156 28.416 28.738 -0.797 0.000 1.114 19 Q HN 0.794 nan 8.270 nan 0.000 0.514 20 G N 1.783 110.521 108.800 -0.103 0.000 2.575 20 G HA2 -0.407 3.553 3.960 -0.001 0.000 0.267 20 G HA3 -0.407 3.553 3.960 -0.001 0.000 0.267 20 G C 0.416 175.266 174.900 -0.083 0.000 1.264 20 G CA 0.758 45.823 45.100 -0.058 0.000 0.935 20 G HN 0.735 nan 8.290 nan 0.000 0.568 21 S N -1.250 114.422 115.700 -0.045 0.000 2.650 21 S HA 0.292 4.761 4.470 -0.001 0.000 0.219 21 S C 1.090 175.683 174.600 -0.012 0.000 0.960 21 S CA 1.037 59.203 58.200 -0.057 0.000 0.925 21 S CB -0.625 62.544 63.200 -0.052 0.000 0.775 21 S HN 1.752 nan 8.310 nan 0.000 0.525 22 c N 2.179 120.805 118.600 0.042 0.000 2.350 22 c HA 0.776 5.346 4.570 -0.001 0.000 0.348 22 c C 1.435 175.589 174.090 0.107 0.000 1.260 22 c CA -0.469 55.912 56.329 0.087 0.000 1.966 22 c CB -0.226 42.373 42.510 0.149 0.000 2.380 22 c HN 0.566 nan 8.230 nan 0.000 0.535 23 G N 4.150 113.022 108.800 0.120 0.000 3.180 23 G HA2 0.173 4.132 3.960 -0.001 0.000 0.252 23 G HA3 0.173 4.132 3.960 -0.001 0.000 0.252 23 G C 0.838 175.889 174.900 0.252 0.000 0.871 23 G CA 0.246 45.447 45.100 0.168 0.000 1.979 23 G HN 0.852 nan 8.290 nan 0.000 0.624 24 S N -0.418 115.396 115.700 0.189 0.000 2.557 24 S HA -0.041 4.429 4.470 -0.001 0.000 0.223 24 S C 2.419 177.078 174.600 0.098 0.000 0.969 24 S CA 0.259 58.503 58.200 0.073 0.000 0.927 24 S CB -0.473 62.871 63.200 0.240 0.000 0.806 24 S HN 0.787 nan 8.310 nan 0.000 0.489 25 C N 0.447 119.858 119.300 0.185 0.000 2.403 25 C HA -0.073 4.386 4.460 -0.001 0.000 0.282 25 C C 2.297 177.324 174.990 0.062 0.000 1.297 25 C CA 0.565 59.667 59.018 0.141 0.000 1.785 25 C CB -2.193 25.668 27.740 0.202 0.000 1.963 25 C HN 0.940 nan 8.230 nan 0.000 0.507 26 W N 3.723 125.026 121.300 0.006 0.000 2.379 26 W HA -0.068 4.592 4.660 -0.001 0.000 0.307 26 W C 2.355 178.810 176.519 -0.107 0.000 1.200 26 W CA 2.444 59.740 57.345 -0.081 0.000 1.297 26 W CB -1.327 28.079 29.460 -0.090 0.000 1.140 26 W HN 0.352 nan 8.180 nan 0.000 0.507 27 T N -1.865 111.877 114.554 -1.354 0.000 2.849 27 T HA -0.262 4.088 4.350 -0.001 0.000 0.270 27 T C 1.549 175.838 174.700 -0.686 0.000 1.066 27 T CA 1.448 62.839 62.100 -1.181 0.000 1.130 27 T CB -1.046 67.089 68.868 -1.222 0.000 0.864 27 T HN 0.219 nan 8.240 nan 0.000 0.481 28 F N 0.993 120.692 119.950 -0.417 0.000 2.456 28 F HA 0.243 4.769 4.527 -0.001 0.000 0.298 28 F C 2.975 178.643 175.800 -0.220 0.000 1.104 28 F CA 0.513 58.340 58.000 -0.289 0.000 1.435 28 F CB -0.391 38.451 39.000 -0.263 0.000 1.078 28 F HN 0.180 nan 8.300 nan 0.000 0.546 29 S N -0.473 115.174 115.700 -0.089 0.000 2.335 29 S HA -0.152 4.317 4.470 -0.001 0.000 0.217 29 S C 2.210 176.779 174.600 -0.051 0.000 1.032 29 S CA 1.911 60.068 58.200 -0.072 0.000 0.985 29 S CB -0.466 62.685 63.200 -0.081 0.000 0.896 29 S HN 0.320 nan 8.310 nan 0.000 0.445 30 T N 1.912 116.362 114.554 -0.174 0.000 2.597 30 T HA -0.180 4.170 4.350 -0.001 0.000 0.267 30 T C 2.178 176.865 174.700 -0.022 0.000 1.053 30 T CA 2.311 64.281 62.100 -0.217 0.000 1.165 30 T CB -1.294 67.331 68.868 -0.404 0.000 0.863 30 T HN 0.788 nan 8.240 nan 0.000 0.427 31 T N 0.262 114.716 114.554 -0.167 0.000 2.788 31 T HA -0.024 4.326 4.350 -0.001 0.000 0.268 31 T C 2.204 176.872 174.700 -0.052 0.000 1.044 31 T CA 1.441 63.457 62.100 -0.141 0.000 1.139 31 T CB -1.187 67.507 68.868 -0.289 0.000 0.867 31 T HN 0.425 nan 8.240 nan 0.000 0.454 32 G N 1.844 110.624 108.800 -0.033 0.000 2.511 32 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.216 32 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.216 32 G C 1.956 176.879 174.900 0.039 0.000 1.218 32 G CA 1.398 46.508 45.100 0.017 0.000 0.788 32 G HN 0.753 nan 8.290 nan 0.000 0.560 33 A N 0.503 123.380 122.820 0.094 0.000 1.859 33 A HA -0.114 4.206 4.320 -0.001 0.000 0.218 33 A C 2.444 180.033 177.584 0.008 0.000 1.209 33 A CA 2.144 54.236 52.037 0.091 0.000 0.639 33 A CB -0.869 18.294 19.000 0.271 0.000 0.835 33 A HN 0.518 nan 8.150 nan 0.000 0.450 34 L N 0.076 121.335 121.223 0.061 0.000 2.013 34 L HA -0.235 4.105 4.340 -0.001 0.000 0.212 34 L C 2.340 179.187 176.870 -0.037 0.000 1.073 34 L CA 2.658 57.492 54.840 -0.008 0.000 0.753 34 L CB -0.809 41.275 42.059 0.041 0.000 0.890 34 L HN 0.602 nan 8.230 nan 0.000 0.432 35 E N -1.083 119.105 120.200 -0.021 0.000 2.023 35 E HA -0.228 4.122 4.350 -0.001 0.000 0.196 35 E C 2.108 178.695 176.600 -0.021 0.000 1.003 35 E CA 1.706 58.096 56.400 -0.016 0.000 0.809 35 E CB -0.301 29.399 29.700 0.000 0.000 0.755 35 E HN 0.504 nan 8.360 nan 0.000 0.449 36 S N 1.032 116.706 115.700 -0.042 0.000 2.359 36 S HA -0.265 4.205 4.470 -0.001 0.000 0.223 36 S C 2.181 176.647 174.600 -0.222 0.000 1.039 36 S CA 1.135 59.270 58.200 -0.109 0.000 1.042 36 S CB -0.496 62.599 63.200 -0.175 0.000 0.915 36 S HN 0.434 nan 8.310 nan 0.000 0.439 37 A N 1.493 124.182 122.820 -0.220 0.000 1.869 37 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 37 A C 2.407 179.896 177.584 -0.158 0.000 1.203 37 A CA 2.120 54.024 52.037 -0.223 0.000 0.638 37 A CB -1.305 17.599 19.000 -0.160 0.000 0.831 37 A HN 0.334 nan 8.150 nan 0.000 0.450 38 V N -0.225 119.638 119.914 -0.086 0.000 2.231 38 V HA -0.312 3.807 4.120 -0.001 0.000 0.248 38 V C 3.099 179.191 176.094 -0.002 0.000 1.054 38 V CA 2.372 64.653 62.300 -0.031 0.000 1.015 38 V CB -1.433 30.384 31.823 -0.010 0.000 0.638 38 V HN 0.693 nan 8.190 nan 0.000 0.444 39 A N -0.299 122.541 122.820 0.033 0.000 1.873 39 A HA -0.257 4.063 4.320 -0.001 0.000 0.218 39 A C 2.188 179.871 177.584 0.165 0.000 1.193 39 A CA 2.375 54.515 52.037 0.172 0.000 0.629 39 A CB -0.715 18.464 19.000 0.297 0.000 0.826 39 A HN 0.513 nan 8.150 nan 0.000 0.447 40 I N -0.454 119.973 120.570 -0.239 0.000 2.194 40 I HA -0.319 3.851 4.170 -0.001 0.000 0.246 40 I C 2.737 178.708 176.117 -0.244 0.000 1.093 40 I CA 1.308 62.172 61.300 -0.727 0.000 1.355 40 I CB -0.121 37.356 38.000 -0.871 0.000 1.046 40 I HN 0.379 nan 8.210 nan 0.000 0.413 41 A N -0.735 122.012 122.820 -0.123 0.000 2.169 41 A HA -0.045 4.275 4.320 -0.001 0.000 0.212 41 A C 1.982 179.581 177.584 0.024 0.000 1.153 41 A CA 1.606 53.620 52.037 -0.039 0.000 0.756 41 A CB -0.433 18.541 19.000 -0.042 0.000 0.813 41 A HN 0.509 nan 8.150 nan 0.000 0.471 42 T N -7.412 107.179 114.554 0.061 0.000 3.100 42 T HA 0.421 4.771 4.350 -0.001 0.000 0.255 42 T C 1.352 176.119 174.700 0.112 0.000 0.893 42 T CA 1.016 63.163 62.100 0.078 0.000 0.882 42 T CB 0.181 69.087 68.868 0.063 0.000 1.266 42 T HN 1.654 nan 8.240 nan 0.000 0.528 43 G N 2.001 110.902 108.800 0.168 0.000 2.175 43 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.244 43 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.244 43 G C -0.230 174.736 174.900 0.111 0.000 0.982 43 G CA 0.006 45.208 45.100 0.169 0.000 0.641 43 G HN 0.733 nan 8.290 nan 0.000 0.527 44 K N 0.072 120.532 120.400 0.099 0.000 2.253 44 K HA 0.663 4.983 4.320 -0.001 0.000 0.277 44 K C -0.032 176.612 176.600 0.073 0.000 1.053 44 K CA -0.651 55.679 56.287 0.071 0.000 0.892 44 K CB 1.546 34.081 32.500 0.058 0.000 1.102 44 K HN 0.150 nan 8.250 nan 0.000 0.469 45 M N 5.107 124.744 119.600 0.061 0.000 2.077 45 M HA 0.276 4.755 4.480 -0.001 0.000 0.348 45 M C -1.556 174.768 176.300 0.041 0.000 1.252 45 M CA -0.227 55.108 55.300 0.058 0.000 1.096 45 M CB 0.195 32.826 32.600 0.051 0.000 1.568 45 M HN 0.543 nan 8.290 nan 0.000 0.456 46 L N 2.560 123.802 121.223 0.032 0.000 2.333 46 L HA 0.618 4.957 4.340 -0.001 0.000 0.269 46 L C -0.165 176.710 176.870 0.009 0.000 1.010 46 L CA -0.851 53.999 54.840 0.017 0.000 0.818 46 L CB 2.178 44.237 42.059 0.001 0.000 1.306 46 L HN 0.592 nan 8.230 nan 0.000 0.430 47 S N 2.146 117.849 115.700 0.005 0.000 2.516 47 S HA 0.484 4.953 4.470 -0.001 0.000 0.268 47 S C -0.502 174.081 174.600 -0.028 0.000 1.251 47 S CA -0.657 57.541 58.200 -0.003 0.000 1.153 47 S CB -0.083 63.127 63.200 0.016 0.000 1.009 47 S HN 0.275 nan 8.310 nan 0.000 0.479 48 L N 3.514 124.700 121.223 -0.062 0.000 2.426 48 L HA 0.413 4.753 4.340 -0.001 0.000 0.271 48 L C 0.879 177.663 176.870 -0.143 0.000 1.169 48 L CA 0.113 54.895 54.840 -0.097 0.000 0.836 48 L CB 0.073 42.062 42.059 -0.117 0.000 1.112 48 L HN 0.640 nan 8.230 nan 0.000 0.465 49 A N 2.699 125.443 122.820 -0.127 0.000 2.444 49 A HA 0.283 4.603 4.320 -0.001 0.000 0.273 49 A C 0.935 178.340 177.584 -0.300 0.000 1.136 49 A CA -0.306 51.637 52.037 -0.157 0.000 0.799 49 A CB -0.158 18.777 19.000 -0.108 0.000 1.081 49 A HN 0.858 nan 8.150 nan 0.000 0.509 50 E N 1.190 121.182 120.200 -0.348 0.000 2.230 50 E HA -0.103 4.247 4.350 -0.001 0.000 0.192 50 E C 1.791 178.194 176.600 -0.329 0.000 0.987 50 E CA 0.568 56.673 56.400 -0.492 0.000 0.841 50 E CB 0.021 29.158 29.700 -0.938 0.000 0.783 50 E HN 0.751 nan 8.360 nan 0.000 0.481 51 Q N 0.597 120.282 119.800 -0.192 0.000 2.124 51 Q HA -0.204 4.136 4.340 -0.001 0.000 0.202 51 Q C 2.077 177.779 176.000 -0.497 0.000 0.977 51 Q CA 1.195 56.864 55.803 -0.224 0.000 0.850 51 Q CB -0.057 28.678 28.738 -0.005 0.000 0.901 51 Q HN 0.439 nan 8.270 nan 0.000 0.429 52 Q N -0.277 118.960 119.800 -0.939 0.000 2.062 52 Q HA -0.200 4.139 4.340 -0.001 0.000 0.209 52 Q C 1.939 177.642 176.000 -0.495 0.000 0.996 52 Q CA 1.153 56.446 55.803 -0.850 0.000 0.859 52 Q CB 0.019 28.417 28.738 -0.567 0.000 0.920 52 Q HN 0.297 nan 8.270 nan 0.000 0.415 53 L N -0.191 120.757 121.223 -0.458 0.000 2.201 53 L HA -0.110 4.230 4.340 -0.001 0.000 0.212 53 L C 2.345 179.047 176.870 -0.281 0.000 1.105 53 L CA 0.950 55.535 54.840 -0.426 0.000 0.775 53 L CB -1.209 40.585 42.059 -0.442 0.000 0.913 53 L HN 0.098 nan 8.230 nan 0.000 0.440 54 V N -0.306 119.441 119.914 -0.278 0.000 2.488 54 V HA -0.172 3.947 4.120 -0.001 0.000 0.246 54 V C 1.939 178.000 176.094 -0.056 0.000 1.046 54 V CA 1.389 63.617 62.300 -0.121 0.000 1.053 54 V CB -0.334 31.431 31.823 -0.096 0.000 0.679 54 V HN 0.333 nan 8.190 nan 0.000 0.458 55 D N -0.822 119.523 120.400 -0.092 0.000 2.305 55 D HA -0.010 4.630 4.640 -0.001 0.000 0.206 55 D C 1.661 177.915 176.300 -0.077 0.000 0.974 55 D CA 1.229 55.214 54.000 -0.025 0.000 0.871 55 D CB 0.106 40.985 40.800 0.133 0.000 0.947 55 D HN 0.578 nan 8.370 nan 0.000 0.516 56 c N -0.157 118.325 118.600 -0.197 0.000 3.637 56 c HA 0.631 5.201 4.570 -0.001 0.000 0.439 56 c C 1.216 175.082 174.090 -0.374 0.000 1.443 56 c CA -0.969 55.226 56.329 -0.222 0.000 2.037 56 c CB -0.568 41.895 42.510 -0.079 0.000 2.957 56 c HN 0.191 nan 8.230 nan 0.000 0.669 57 A N 0.665 123.129 122.820 -0.593 0.000 2.547 57 A HA 0.422 4.741 4.320 -0.001 0.000 0.233 57 A C 0.194 177.731 177.584 -0.077 0.000 1.067 57 A CA 0.654 52.474 52.037 -0.362 0.000 0.763 57 A CB -0.725 18.189 19.000 -0.143 0.000 1.007 57 A HN 0.789 nan 8.150 nan 0.000 0.506 58 F N -0.420 119.465 119.950 -0.110 0.000 3.030 58 F HA -0.218 4.309 4.527 -0.001 0.000 0.309 58 F C 0.772 176.442 175.800 -0.217 0.000 0.941 58 F CA 0.970 58.887 58.000 -0.139 0.000 1.082 58 F CB -2.239 36.710 39.000 -0.086 0.000 1.113 58 F HN 0.930 nan 8.300 nan 0.000 0.716 59 N N -0.600 117.949 118.700 -0.251 0.000 2.690 59 N HA -0.274 4.465 4.740 -0.001 0.000 0.249 59 N C 0.048 175.245 175.510 -0.522 0.000 1.125 59 N CA 1.302 54.161 53.050 -0.318 0.000 0.794 59 N CB -0.314 38.061 38.487 -0.187 0.000 1.152 59 N HN 0.613 nan 8.380 nan 0.000 0.571 60 N N -0.456 117.922 118.700 -0.536 0.000 2.434 60 N HA 0.188 4.927 4.740 -0.001 0.000 0.266 60 N C -0.509 174.514 175.510 -0.811 0.000 1.223 60 N CA 0.176 52.797 53.050 -0.715 0.000 0.972 60 N CB 0.459 38.551 38.487 -0.658 0.000 1.207 60 N HN 0.317 nan 8.380 nan 0.000 0.525 61 H N -0.572 118.309 119.070 -0.314 0.000 2.535 61 H HA 0.293 4.848 4.556 -0.001 0.000 0.232 61 H C 1.154 176.523 175.328 0.069 0.000 1.405 61 H CA 0.013 56.001 56.048 -0.100 0.000 1.224 61 H CB 0.289 29.991 29.762 -0.100 0.000 1.763 61 H HN 0.895 nan 8.280 nan 0.000 0.529 62 G N 0.177 109.159 108.800 0.304 0.000 2.684 62 G HA2 -0.446 3.513 3.960 -0.001 0.000 0.332 62 G HA3 -0.446 3.513 3.960 -0.001 0.000 0.332 62 G C 1.662 176.807 174.900 0.408 0.000 1.306 62 G CA 0.696 46.012 45.100 0.359 0.000 1.002 62 G HN 0.564 nan 8.290 nan 0.000 0.545 63 c N 1.853 120.584 118.600 0.219 0.000 2.449 63 c HA 0.093 4.663 4.570 -0.001 0.000 0.283 63 c C 1.993 176.196 174.090 0.189 0.000 1.453 63 c CA 1.417 57.859 56.329 0.188 0.000 1.779 63 c CB -1.128 41.444 42.510 0.105 0.000 1.779 63 c HN 0.618 nan 8.230 nan 0.000 0.546 64 Q N 0.913 120.821 119.800 0.180 0.000 2.286 64 Q HA 0.456 4.796 4.340 -0.001 0.000 0.281 64 Q C 0.462 176.530 176.000 0.113 0.000 0.897 64 Q CA 0.534 56.402 55.803 0.109 0.000 1.023 64 Q CB -0.075 28.684 28.738 0.035 0.000 1.151 64 Q HN 0.550 nan 8.270 nan 0.000 0.445 65 G N -0.833 108.110 108.800 0.238 0.000 2.570 65 G HA2 0.291 4.250 3.960 -0.001 0.000 0.686 65 G HA3 0.291 4.250 3.960 -0.001 0.000 0.686 65 G C -0.403 174.256 174.900 -0.401 0.000 1.257 65 G CA -0.356 44.819 45.100 0.125 0.000 0.846 65 G HN 0.830 nan 8.290 nan 0.000 0.627 66 G N -1.493 106.953 108.800 -0.590 0.000 2.313 66 G HA2 0.664 4.624 3.960 -0.001 0.000 0.296 66 G HA3 0.664 4.624 3.960 -0.001 0.000 0.296 66 G C -2.030 172.317 174.900 -0.923 0.000 1.356 66 G CA 0.205 44.476 45.100 -1.382 0.000 0.833 66 G HN 1.871 nan 8.290 nan 0.000 0.552 67 L N 0.260 120.959 121.223 -0.874 0.000 2.370 67 L HA 0.768 5.108 4.340 -0.001 0.000 0.266 67 L C -1.845 174.910 176.870 -0.192 0.000 1.002 67 L CA -2.285 52.355 54.840 -0.334 0.000 0.818 67 L CB 2.480 44.425 42.059 -0.190 0.000 1.325 67 L HN 0.285 nan 8.230 nan 0.000 0.418 68 P HA -0.077 nan 4.420 nan 0.000 0.217 68 P C 1.378 178.404 177.300 -0.456 0.000 1.151 68 P CA 1.517 64.476 63.100 -0.234 0.000 0.828 68 P CB 0.264 31.826 31.700 -0.229 0.000 0.788 69 S N 0.209 115.833 115.700 -0.127 0.000 2.353 69 S HA -0.287 4.183 4.470 -0.001 0.000 0.222 69 S C 2.004 176.592 174.600 -0.021 0.000 1.035 69 S CA 1.304 59.532 58.200 0.047 0.000 1.025 69 S CB -1.596 61.648 63.200 0.075 0.000 0.902 69 S HN 0.255 nan 8.310 nan 0.000 0.440 70 Q N 1.701 121.459 119.800 -0.069 0.000 2.096 70 Q HA -0.010 4.329 4.340 -0.001 0.000 0.204 70 Q C 2.628 178.593 176.000 -0.059 0.000 0.982 70 Q CA 1.395 57.175 55.803 -0.038 0.000 0.850 70 Q CB -0.643 28.057 28.738 -0.063 0.000 0.901 70 Q HN 0.720 nan 8.270 nan 0.000 0.422 71 A N 0.835 123.608 122.820 -0.078 0.000 1.883 71 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 71 A C 1.789 179.322 177.584 -0.084 0.000 1.186 71 A CA 1.339 53.377 52.037 0.001 0.000 0.624 71 A CB -0.775 18.266 19.000 0.069 0.000 0.822 71 A HN 0.282 nan 8.150 nan 0.000 0.444 72 F N 0.707 120.643 119.950 -0.023 0.000 2.091 72 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 72 F C 2.519 178.200 175.800 -0.199 0.000 1.103 72 F CA 1.436 59.384 58.000 -0.087 0.000 1.228 72 F CB -0.805 38.151 39.000 -0.075 0.000 0.984 72 F HN 0.248 nan 8.300 nan 0.000 0.477 73 E N -0.655 119.450 120.200 -0.158 0.000 2.085 73 E HA -0.278 4.071 4.350 -0.001 0.000 0.194 73 E C 2.132 178.147 176.600 -0.974 0.000 0.994 73 E CA 1.484 57.560 56.400 -0.539 0.000 0.801 73 E CB -1.237 28.049 29.700 -0.690 0.000 0.743 73 E HN 0.542 nan 8.360 nan 0.000 0.453 74 Y N 1.752 121.379 120.300 -1.121 0.000 2.081 74 Y HA -0.233 4.316 4.550 -0.001 0.000 0.280 74 Y C 2.227 177.923 175.900 -0.340 0.000 1.163 74 Y CA 1.721 59.356 58.100 -0.776 0.000 1.135 74 Y CB -0.504 37.841 38.460 -0.191 0.000 0.970 74 Y HN -0.057 nan 8.280 nan 0.000 0.498 75 I N -0.031 120.364 120.570 -0.292 0.000 2.335 75 I HA -0.295 3.874 4.170 -0.001 0.000 0.251 75 I C 2.693 178.683 176.117 -0.213 0.000 1.129 75 I CA 1.523 62.656 61.300 -0.278 0.000 1.402 75 I CB -0.535 37.438 38.000 -0.045 0.000 1.069 75 I HN 0.247 nan 8.210 nan 0.000 0.424 76 R N 0.923 121.350 120.500 -0.122 0.000 2.082 76 R HA -0.139 4.201 4.340 -0.001 0.000 0.218 76 R C 1.535 177.839 176.300 0.006 0.000 1.171 76 R CA 1.164 57.268 56.100 0.007 0.000 0.914 76 R CB -0.437 29.943 30.300 0.134 0.000 0.806 76 R HN 0.094 nan 8.270 nan 0.000 0.453 77 Y N 1.423 121.582 120.300 -0.235 0.000 2.996 77 Y HA -0.133 4.416 4.550 -0.001 0.000 0.340 77 Y C -0.006 175.812 175.900 -0.136 0.000 1.187 77 Y CA 1.122 59.152 58.100 -0.116 0.000 1.360 77 Y CB -0.656 37.825 38.460 0.035 0.000 1.209 77 Y HN 0.198 nan 8.280 nan 0.000 0.507 78 K N -0.867 119.476 120.400 -0.094 0.000 3.542 78 K HA 0.439 4.759 4.320 -0.001 0.000 0.161 78 K C 0.025 176.810 176.600 0.308 0.000 1.001 78 K CA 0.174 56.517 56.287 0.094 0.000 0.817 78 K CB 0.511 33.073 32.500 0.104 0.000 0.742 78 K HN 0.255 nan 8.250 nan 0.000 0.466 79 G N 0.975 109.851 108.800 0.127 0.000 2.357 79 G HA2 0.081 4.040 3.960 -0.001 0.000 0.643 79 G HA3 0.081 4.040 3.960 -0.001 0.000 0.643 79 G C -1.955 172.810 174.900 -0.224 0.000 1.358 79 G CA -0.968 44.118 45.100 -0.023 0.000 0.986 79 G HN 0.115 nan 8.290 nan 0.000 0.620 80 I N 0.824 121.230 120.570 -0.274 0.000 2.692 80 I HA 0.555 4.724 4.170 -0.001 0.000 0.293 80 I C 0.468 176.540 176.117 -0.075 0.000 1.200 80 I CA -1.376 59.844 61.300 -0.133 0.000 1.036 80 I CB 1.855 39.767 38.000 -0.147 0.000 1.258 80 I HN 0.812 nan 8.210 nan 0.000 0.421 81 M N 5.409 125.054 119.600 0.075 0.000 2.219 81 M HA 0.573 5.053 4.480 -0.001 0.000 0.280 81 M C 0.470 176.780 176.300 0.017 0.000 1.189 81 M CA -0.512 54.839 55.300 0.085 0.000 1.010 81 M CB 0.517 33.245 32.600 0.214 0.000 1.422 81 M HN 0.550 nan 8.290 nan 0.000 0.504 82 G N -0.865 107.957 108.800 0.037 0.000 2.473 82 G HA2 0.384 4.344 3.960 -0.001 0.000 0.321 82 G HA3 0.384 4.344 3.960 -0.001 0.000 0.321 82 G C 0.331 175.266 174.900 0.059 0.000 1.200 82 G CA -0.556 44.553 45.100 0.016 0.000 0.963 82 G HN 0.783 nan 8.290 nan 0.000 0.483 83 E N 1.142 121.368 120.200 0.045 0.000 2.240 83 E HA -0.335 4.015 4.350 -0.001 0.000 0.236 83 E C 1.980 178.642 176.600 0.102 0.000 1.085 83 E CA 2.079 58.528 56.400 0.082 0.000 0.979 83 E CB -0.394 29.346 29.700 0.067 0.000 0.845 83 E HN 0.812 nan 8.360 nan 0.000 0.483 84 D N 0.237 120.683 120.400 0.077 0.000 2.271 84 D HA -0.152 4.488 4.640 -0.001 0.000 0.207 84 D C 1.700 178.044 176.300 0.074 0.000 0.983 84 D CA 2.203 56.244 54.000 0.068 0.000 0.878 84 D CB -0.458 40.373 40.800 0.052 0.000 0.920 84 D HN 0.399 nan 8.370 nan 0.000 0.479 85 T N -4.466 110.146 114.554 0.098 0.000 3.023 85 T HA 0.077 4.427 4.350 -0.001 0.000 0.253 85 T C -0.128 174.654 174.700 0.136 0.000 1.038 85 T CA -0.525 61.631 62.100 0.095 0.000 0.962 85 T CB -0.211 68.707 68.868 0.084 0.000 1.018 85 T HN 0.109 nan 8.240 nan 0.000 0.521 86 Y N 1.637 121.962 120.300 0.041 0.000 2.583 86 Y HA 0.433 4.983 4.550 -0.000 0.000 0.303 86 Y C -3.084 172.843 175.900 0.045 0.000 1.108 86 Y CA -3.143 54.984 58.100 0.045 0.000 1.252 86 Y CB 0.961 39.459 38.460 0.063 0.000 1.114 86 Y HN 0.047 nan 8.280 nan 0.000 0.594 87 P HA -0.071 nan 4.420 nan 0.000 0.266 87 P C -0.991 176.433 177.300 0.206 0.000 1.193 87 P CA 0.548 63.756 63.100 0.179 0.000 0.770 87 P CB 0.355 32.116 31.700 0.101 0.000 0.836 88 Y N 2.845 123.204 120.300 0.098 0.000 2.393 88 Y HA 0.168 4.718 4.550 -0.000 0.000 0.338 88 Y C 1.130 177.080 175.900 0.084 0.000 1.029 88 Y CA 0.449 58.601 58.100 0.086 0.000 1.239 88 Y CB 0.769 39.285 38.460 0.092 0.000 1.170 88 Y HN 0.320 nan 8.280 nan 0.000 0.515 89 K N 3.589 123.594 120.400 -0.658 0.000 2.425 89 K HA 0.227 4.547 4.320 -0.001 0.000 0.201 89 K C 1.225 177.517 176.600 -0.514 0.000 1.128 89 K CA 0.463 56.497 56.287 -0.422 0.000 1.000 89 K CB 0.749 33.135 32.500 -0.190 0.000 0.961 89 K HN 1.042 nan 8.250 nan 0.000 0.555 90 G N 2.551 110.776 108.800 -0.958 0.000 2.189 90 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.267 90 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.267 90 G C -0.064 174.755 174.900 -0.134 0.000 0.975 90 G CA 1.106 45.975 45.100 -0.386 0.000 0.644 90 G HN 0.449 nan 8.290 nan 0.000 0.537 91 Q N -0.398 119.321 119.800 -0.135 0.000 2.496 91 Q HA 0.635 4.974 4.340 -0.001 0.000 0.286 91 Q C -1.658 174.333 176.000 -0.014 0.000 1.103 91 Q CA -1.091 54.687 55.803 -0.043 0.000 0.813 91 Q CB 1.293 30.014 28.738 -0.029 0.000 1.444 91 Q HN 0.045 nan 8.270 nan 0.000 0.443 92 D N 1.803 122.218 120.400 0.025 0.000 2.346 92 D HA 0.273 4.913 4.640 -0.001 0.000 0.260 92 D C -1.041 175.312 176.300 0.087 0.000 1.252 92 D CA 0.564 54.595 54.000 0.052 0.000 0.895 92 D CB 0.568 41.406 40.800 0.064 0.000 1.097 92 D HN 0.285 nan 8.370 nan 0.000 0.489 93 D N 0.585 121.044 120.400 0.099 0.000 2.497 93 D HA 0.327 4.967 4.640 -0.001 0.000 0.243 93 D C -0.358 176.069 176.300 0.211 0.000 1.039 93 D CA -0.521 53.577 54.000 0.164 0.000 1.052 93 D CB 0.715 41.585 40.800 0.116 0.000 1.344 93 D HN 0.253 nan 8.370 nan 0.000 0.553 94 H N -0.660 118.443 119.070 0.054 0.000 2.467 94 H HA 0.261 4.816 4.556 -0.000 0.000 0.331 94 H C -0.198 175.193 175.328 0.104 0.000 1.120 94 H CA -0.609 55.478 56.048 0.065 0.000 1.270 94 H CB 0.904 30.693 29.762 0.045 0.000 1.466 94 H HN 0.253 nan 8.280 nan 0.000 0.504 95 c N 3.395 122.088 118.600 0.155 0.000 2.437 95 c HA -0.023 4.547 4.570 -0.001 0.000 0.399 95 c C 0.641 174.877 174.090 0.244 0.000 1.478 95 c CA 0.220 56.686 56.329 0.227 0.000 1.538 95 c CB -1.257 41.377 42.510 0.207 0.000 2.506 95 c HN 0.777 nan 8.230 nan 0.000 0.603 96 K N 5.166 125.750 120.400 0.307 0.000 2.896 96 K HA 0.160 4.480 4.320 -0.001 0.000 0.210 96 K C -0.295 176.453 176.600 0.247 0.000 1.116 96 K CA -0.341 55.996 56.287 0.084 0.000 1.050 96 K CB 0.293 32.607 32.500 -0.310 0.000 0.812 96 K HN 0.627 nan 8.250 nan 0.000 0.462 97 F N 2.504 122.634 119.950 0.300 0.000 2.495 97 F HA 0.092 4.618 4.527 -0.000 0.000 0.365 97 F C -0.218 175.685 175.800 0.172 0.000 1.090 97 F CA -0.000 58.186 58.000 0.310 0.000 1.235 97 F CB 0.632 39.803 39.000 0.284 0.000 1.119 97 F HN 0.091 nan 8.300 nan 0.000 0.562 98 Q N 7.914 127.369 119.800 -0.576 0.000 2.394 98 Q HA 0.358 4.698 4.340 -0.001 0.000 0.261 98 Q C -2.342 173.168 176.000 -0.817 0.000 1.023 98 Q CA -1.935 53.541 55.803 -0.545 0.000 0.720 98 Q CB 1.542 30.154 28.738 -0.209 0.000 1.241 98 Q HN 0.439 nan 8.270 nan 0.000 0.483 103 A N 1.547 124.468 122.820 0.169 0.000 2.511 103 A HA 0.295 4.615 4.320 -0.001 0.000 0.242 103 A C 0.875 178.473 177.584 0.024 0.000 1.069 103 A CA 0.269 52.411 52.037 0.175 0.000 0.763 103 A CB -0.509 18.690 19.000 0.330 0.000 1.001 103 A HN 0.453 nan 8.150 nan 0.000 0.498 104 I N -0.632 119.840 120.570 -0.163 0.000 4.081 104 I HA 0.620 4.790 4.170 -0.001 0.000 0.333 104 I C 0.449 176.337 176.117 -0.381 0.000 1.413 104 I CA 0.295 61.502 61.300 -0.155 0.000 1.110 104 I CB 0.175 38.156 38.000 -0.033 0.000 1.082 104 I HN 0.538 nan 8.210 nan 0.000 0.402 105 A N 1.003 123.296 122.820 -0.879 0.000 2.547 105 A HA 0.818 5.138 4.320 -0.001 0.000 0.297 105 A C -1.562 175.367 177.584 -1.091 0.000 1.056 105 A CA -0.282 51.320 52.037 -0.726 0.000 0.688 105 A CB 1.105 19.921 19.000 -0.307 0.000 1.282 105 A HN 0.169 nan 8.150 nan 0.000 0.400 106 F N 0.701 120.643 119.950 -0.012 0.000 2.563 106 F HA 0.656 5.182 4.527 -0.001 0.000 0.316 106 F C -0.019 175.750 175.800 -0.051 0.000 1.076 106 F CA -0.981 57.001 58.000 -0.030 0.000 0.921 106 F CB 2.513 41.497 39.000 -0.027 0.000 1.209 106 F HN 0.286 nan 8.300 nan 0.000 0.462 107 V N 2.734 122.714 119.914 0.111 0.000 2.378 107 V HA 0.276 4.395 4.120 -0.001 0.000 0.288 107 V C 0.542 176.643 176.094 0.012 0.000 1.016 107 V CA -0.741 61.567 62.300 0.014 0.000 0.840 107 V CB 1.492 33.311 31.823 -0.006 0.000 0.994 107 V HN 0.884 nan 8.190 nan 0.000 0.431 108 K N 2.434 122.819 120.400 -0.025 0.000 2.099 108 K HA 0.103 4.423 4.320 -0.001 0.000 0.203 108 K C 0.191 176.759 176.600 -0.054 0.000 1.047 108 K CA 0.877 57.140 56.287 -0.040 0.000 0.963 108 K CB 0.397 32.868 32.500 -0.050 0.000 0.759 108 K HN 0.720 nan 8.250 nan 0.000 0.451 109 D N -0.696 119.649 120.400 -0.091 0.000 2.583 109 D HA 0.229 4.868 4.640 -0.001 0.000 0.248 109 D C -1.784 174.411 176.300 -0.176 0.000 1.209 109 D CA -0.537 53.401 54.000 -0.104 0.000 0.848 109 D CB 2.552 43.280 40.800 -0.120 0.000 1.431 109 D HN -0.049 nan 8.370 nan 0.000 0.436 110 V N -0.485 119.328 119.914 -0.167 0.000 2.443 110 V HA 0.879 4.999 4.120 -0.001 0.000 0.293 110 V C -0.154 175.766 176.094 -0.290 0.000 1.021 110 V CA -1.071 61.081 62.300 -0.246 0.000 0.848 110 V CB 1.046 32.806 31.823 -0.105 0.000 0.998 110 V HN 0.676 nan 8.190 nan 0.000 0.424 111 A N 4.185 126.685 122.820 -0.533 0.000 2.395 111 A HA 0.555 4.875 4.320 -0.001 0.000 0.286 111 A C 0.152 177.544 177.584 -0.320 0.000 1.193 111 A CA -0.184 51.493 52.037 -0.600 0.000 0.852 111 A CB -0.503 17.663 19.000 -1.391 0.000 1.118 111 A HN 0.847 nan 8.150 nan 0.000 0.524 112 N N 2.418 121.037 118.700 -0.134 0.000 2.439 112 N HA 0.289 5.029 4.740 -0.001 0.000 0.249 112 N C -0.549 174.979 175.510 0.029 0.000 1.003 112 N CA -0.069 52.970 53.050 -0.017 0.000 0.942 112 N CB 0.956 39.443 38.487 -0.000 0.000 1.115 112 N HN 0.604 nan 8.380 nan 0.000 0.505 113 I N 2.084 122.705 120.570 0.084 0.000 2.494 113 I HA -0.034 4.135 4.170 -0.001 0.000 0.289 113 I C 0.827 176.987 176.117 0.071 0.000 1.106 113 I CA 0.000 61.362 61.300 0.103 0.000 1.369 113 I CB -0.038 38.039 38.000 0.129 0.000 1.410 113 I HN 0.322 nan 8.210 nan 0.000 0.523 114 T N 6.830 121.419 114.554 0.059 0.000 2.816 114 T HA -0.186 4.164 4.350 -0.001 0.000 0.342 114 T C 0.360 175.088 174.700 0.046 0.000 1.066 114 T CA 0.096 62.224 62.100 0.047 0.000 1.130 114 T CB 0.195 69.089 68.868 0.043 0.000 1.074 114 T HN 0.518 nan 8.240 nan 0.000 0.525 115 M N 2.339 121.963 119.600 0.040 0.000 2.238 115 M HA 0.012 4.492 4.480 -0.001 0.000 0.350 115 M C 0.756 177.080 176.300 0.040 0.000 1.321 115 M CA 0.578 55.903 55.300 0.040 0.000 1.097 115 M CB -0.598 32.023 32.600 0.036 0.000 1.713 115 M HN 0.871 nan 8.290 nan 0.000 0.455 116 N N 0.998 119.724 118.700 0.043 0.000 2.778 116 N HA -0.208 4.532 4.740 -0.001 0.000 0.249 116 N C -0.798 174.735 175.510 0.039 0.000 1.069 116 N CA 0.872 53.947 53.050 0.042 0.000 0.831 116 N CB -0.855 37.657 38.487 0.041 0.000 1.142 116 N HN 0.640 nan 8.380 nan 0.000 0.573 117 D N 0.862 121.286 120.400 0.039 0.000 2.468 117 D HA 0.073 4.713 4.640 -0.001 0.000 0.218 117 D C 0.838 177.163 176.300 0.042 0.000 1.155 117 D CA 0.091 54.115 54.000 0.040 0.000 0.924 117 D CB 0.513 41.339 40.800 0.044 0.000 1.029 117 D HN 0.193 nan 8.370 nan 0.000 0.515 118 E N 1.937 122.165 120.200 0.046 0.000 2.047 118 E HA -0.148 4.202 4.350 -0.001 0.000 0.191 118 E C 1.161 177.805 176.600 0.072 0.000 0.987 118 E CA 0.771 57.217 56.400 0.076 0.000 0.799 118 E CB 0.421 30.176 29.700 0.091 0.000 0.752 118 E HN 0.527 nan 8.360 nan 0.000 0.449 119 E N 0.218 120.430 120.200 0.019 0.000 2.204 119 E HA -0.155 4.194 4.350 -0.001 0.000 0.195 119 E C 1.870 178.444 176.600 -0.043 0.000 0.990 119 E CA 0.749 57.130 56.400 -0.032 0.000 0.821 119 E CB -0.117 29.573 29.700 -0.016 0.000 0.750 119 E HN 0.204 nan 8.360 nan 0.000 0.477 120 A N 0.816 123.643 122.820 0.013 0.000 1.972 120 A HA -0.151 4.169 4.320 -0.001 0.000 0.219 120 A C 2.230 179.833 177.584 0.030 0.000 1.169 120 A CA 1.291 53.345 52.037 0.029 0.000 0.635 120 A CB -0.412 18.630 19.000 0.070 0.000 0.810 120 A HN 0.168 nan 8.150 nan 0.000 0.446 121 M N -0.523 119.113 119.600 0.059 0.000 2.132 121 M HA -0.121 4.359 4.480 -0.001 0.000 0.263 121 M C 2.048 178.450 176.300 0.170 0.000 1.065 121 M CA 1.463 56.817 55.300 0.091 0.000 1.122 121 M CB -0.569 32.045 32.600 0.024 0.000 1.365 121 M HN 0.236 nan 8.290 nan 0.000 0.411 122 V N 0.655 120.642 119.914 0.123 0.000 2.392 122 V HA -0.281 3.839 4.120 -0.001 0.000 0.249 122 V C 2.204 178.091 176.094 -0.345 0.000 1.059 122 V CA 2.317 64.537 62.300 -0.133 0.000 1.051 122 V CB -1.140 30.435 31.823 -0.414 0.000 0.658 122 V HN 0.556 nan 8.190 nan 0.000 0.455 123 E N 0.914 120.815 120.200 -0.499 0.000 2.006 123 E HA -0.201 4.148 4.350 -0.001 0.000 0.192 123 E C 2.263 178.646 176.600 -0.363 0.000 0.993 123 E CA 1.436 57.346 56.400 -0.816 0.000 0.808 123 E CB -0.412 28.980 29.700 -0.514 0.000 0.764 123 E HN 0.461 nan 8.360 nan 0.000 0.449 124 A N 0.962 123.693 122.820 -0.148 0.000 1.869 124 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 124 A C 2.312 179.831 177.584 -0.108 0.000 1.203 124 A CA 1.798 53.741 52.037 -0.157 0.000 0.638 124 A CB -1.121 17.741 19.000 -0.230 0.000 0.831 124 A HN 0.267 nan 8.150 nan 0.000 0.450 125 V N 1.023 120.964 119.914 0.045 0.000 3.485 125 V HA -0.188 3.932 4.120 -0.001 0.000 0.273 125 V C 1.888 178.117 176.094 0.225 0.000 1.243 125 V CA 1.025 63.479 62.300 0.257 0.000 1.201 125 V CB -1.442 30.623 31.823 0.404 0.000 0.927 125 V HN 0.507 nan 8.190 nan 0.000 0.540 126 L N -0.493 120.627 121.223 -0.172 0.000 2.494 126 L HA -0.322 4.018 4.340 -0.001 0.000 0.217 126 L C 1.656 178.323 176.870 -0.339 0.000 1.089 126 L CA 2.457 57.090 54.840 -0.346 0.000 0.828 126 L CB -0.701 40.984 42.059 -0.623 0.000 0.889 126 L HN 0.548 nan 8.230 nan 0.000 0.450 127 Y N -3.840 116.538 120.300 0.131 0.000 2.846 127 Y HA 0.316 4.866 4.550 -0.001 0.000 0.258 127 Y C 1.295 177.143 175.900 -0.086 0.000 1.077 127 Y CA -0.217 57.909 58.100 0.044 0.000 1.270 127 Y CB 0.043 38.422 38.460 -0.134 0.000 1.476 127 Y HN 0.202 nan 8.280 nan 0.000 0.460 128 N N -1.785 116.886 118.700 -0.048 0.000 3.106 128 N HA 0.418 5.158 4.740 -0.001 0.000 0.253 128 N C -3.183 172.210 175.510 -0.194 0.000 1.506 128 N CA -1.915 50.878 53.050 -0.429 0.000 0.876 128 N CB 1.998 40.297 38.487 -0.314 0.000 1.452 128 N HN -0.380 nan 8.380 nan 0.000 0.542 129 P HA 0.223 nan 4.420 nan 0.000 0.284 129 P C -1.118 176.215 177.300 0.054 0.000 1.253 129 P CA -0.201 62.905 63.100 0.011 0.000 0.800 129 P CB 1.068 32.756 31.700 -0.019 0.000 0.961 130 V N 3.409 123.394 119.914 0.119 0.000 2.427 130 V HA 0.193 4.313 4.120 -0.001 0.000 0.286 130 V C 0.448 176.692 176.094 0.250 0.000 1.034 130 V CA -0.091 62.310 62.300 0.168 0.000 0.893 130 V CB 1.398 33.281 31.823 0.100 0.000 0.982 130 V HN 0.493 nan 8.190 nan 0.000 0.452 131 S N 5.705 121.574 115.700 0.282 0.000 2.548 131 S HA 0.651 5.121 4.470 -0.001 0.000 0.277 131 S C -0.533 174.229 174.600 0.270 0.000 1.315 131 S CA -0.189 58.145 58.200 0.222 0.000 1.050 131 S CB 0.079 63.413 63.200 0.223 0.000 0.918 131 S HN 0.609 nan 8.310 nan 0.000 0.497 132 F N 0.266 120.206 119.950 -0.016 0.000 2.686 132 F HA 0.862 5.389 4.527 -0.000 0.000 0.311 132 F C -0.808 175.013 175.800 0.035 0.000 1.128 132 F CA -1.425 56.565 58.000 -0.018 0.000 0.946 132 F CB 0.796 39.736 39.000 -0.099 0.000 1.336 132 F HN 0.544 nan 8.300 nan 0.000 0.457 133 A N 2.160 125.108 122.820 0.214 0.000 2.355 133 A HA 0.945 5.264 4.320 -0.001 0.000 0.324 133 A C -1.438 176.405 177.584 0.431 0.000 1.117 133 A CA -0.673 51.477 52.037 0.188 0.000 0.785 133 A CB 1.124 20.184 19.000 0.099 0.000 1.254 133 A HN 1.455 nan 8.150 nan 0.000 0.453 134 F N -0.630 119.353 119.950 0.055 0.000 2.713 134 F HA 0.654 5.180 4.527 -0.000 0.000 0.311 134 F C -0.604 175.216 175.800 0.034 0.000 1.141 134 F CA -0.944 57.111 58.000 0.091 0.000 0.939 134 F CB 1.105 40.204 39.000 0.165 0.000 1.325 134 F HN 0.664 nan 8.300 nan 0.000 0.453 135 E N 2.032 122.247 120.200 0.024 0.000 2.344 135 E HA 0.490 4.840 4.350 -0.001 0.000 0.270 135 E C -1.419 174.994 176.600 -0.311 0.000 1.021 135 E CA -0.361 55.975 56.400 -0.107 0.000 0.887 135 E CB 1.215 30.952 29.700 0.061 0.000 0.997 135 E HN 0.613 nan 8.360 nan 0.000 0.429 139 N N 0.526 119.303 118.700 0.127 0.000 2.184 139 N HA -0.183 4.557 4.740 -0.001 0.000 0.190 139 N C 1.049 176.658 175.510 0.165 0.000 1.011 139 N CA 2.552 55.673 53.050 0.119 0.000 0.867 139 N CB -0.297 38.237 38.487 0.079 0.000 0.993 139 N HN 0.595 nan 8.380 nan 0.000 0.433 140 D N 0.124 120.656 120.400 0.220 0.000 2.137 140 D HA -0.234 4.405 4.640 -0.001 0.000 0.189 140 D C 1.498 177.938 176.300 0.233 0.000 0.998 140 D CA 1.038 55.198 54.000 0.266 0.000 0.839 140 D CB -0.922 40.149 40.800 0.453 0.000 0.962 140 D HN 0.324 nan 8.370 nan 0.000 0.446 141 F N 1.240 121.219 119.950 0.048 0.000 2.167 141 F HA -0.255 4.271 4.527 -0.001 0.000 0.301 141 F C 2.103 178.006 175.800 0.172 0.000 1.066 141 F CA 1.214 59.119 58.000 -0.158 0.000 1.285 141 F CB -0.190 38.619 39.000 -0.317 0.000 1.032 141 F HN -0.050 nan 8.300 nan 0.000 0.495 142 L N -0.827 120.518 121.223 0.203 0.000 2.046 142 L HA -0.281 4.058 4.340 -0.001 0.000 0.208 142 L C 2.455 179.450 176.870 0.208 0.000 1.077 142 L CA 1.767 56.751 54.840 0.241 0.000 0.747 142 L CB -0.688 41.446 42.059 0.124 0.000 0.896 142 L HN 0.240 nan 8.230 nan 0.000 0.432 143 M N -1.506 118.144 119.600 0.083 0.000 2.279 143 M HA -0.170 4.309 4.480 -0.001 0.000 0.264 143 M C 0.536 176.755 176.300 -0.134 0.000 1.062 143 M CA 0.601 55.901 55.300 0.001 0.000 1.099 143 M CB -0.426 32.176 32.600 0.003 0.000 1.394 143 M HN 0.028 nan 8.290 nan 0.000 0.426 144 Y N 1.667 121.793 120.300 -0.290 0.000 3.079 144 Y HA -0.331 4.219 4.550 -0.000 0.000 0.368 144 Y C 0.965 176.480 175.900 -0.642 0.000 1.224 144 Y CA 1.129 58.935 58.100 -0.490 0.000 1.599 144 Y CB 0.232 38.218 38.460 -0.788 0.000 1.098 144 Y HN 0.131 nan 8.280 nan 0.000 0.588 145 R N 2.615 122.304 120.500 -1.351 0.000 2.551 145 R HA 0.320 4.660 4.340 -0.001 0.000 0.202 145 R C -0.375 175.371 176.300 -0.924 0.000 0.861 145 R CA 0.004 55.547 56.100 -0.929 0.000 1.018 145 R CB 0.679 30.683 30.300 -0.493 0.000 1.435 145 R HN 0.568 nan 8.270 nan 0.000 0.659 146 K N -1.422 118.350 120.400 -1.047 0.000 2.680 146 K HA 0.479 4.799 4.320 -0.001 0.000 0.295 146 K C -1.087 175.381 176.600 -0.220 0.000 1.052 146 K CA -0.054 55.953 56.287 -0.467 0.000 0.863 146 K CB 1.699 34.059 32.500 -0.233 0.000 1.549 146 K HN 0.170 nan 8.250 nan 0.000 0.391 147 G N 0.477 109.278 108.800 0.001 0.000 2.632 147 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.224 147 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.224 147 G C -0.960 174.055 174.900 0.191 0.000 1.341 147 G CA -0.296 44.834 45.100 0.049 0.000 0.880 147 G HN 0.520 nan 8.290 nan 0.000 0.566 148 I N 0.502 121.156 120.570 0.140 0.000 2.330 148 I HA 0.313 4.483 4.170 -0.001 0.000 0.289 148 I C -0.036 176.247 176.117 0.276 0.000 1.001 148 I CA -0.636 60.770 61.300 0.177 0.000 1.193 148 I CB 1.466 39.508 38.000 0.071 0.000 1.345 148 I HN 0.545 nan 8.210 nan 0.000 0.461 149 Y N 7.215 127.710 120.300 0.323 0.000 2.531 149 Y HA 0.248 4.798 4.550 -0.000 0.000 0.347 149 Y C 0.380 176.454 175.900 0.291 0.000 1.024 149 Y CA 0.344 58.652 58.100 0.348 0.000 1.306 149 Y CB 0.661 39.345 38.460 0.373 0.000 1.149 149 Y HN 0.568 nan 8.280 nan 0.000 0.527 150 S N 4.247 119.635 115.700 -0.519 0.000 2.621 150 S HA 0.762 5.232 4.470 -0.001 0.000 0.302 150 S C -1.027 173.218 174.600 -0.591 0.000 1.093 150 S CA -0.538 57.438 58.200 -0.374 0.000 1.017 150 S CB 1.298 64.421 63.200 -0.128 0.000 1.077 150 S HN 0.699 nan 8.310 nan 0.000 0.517 151 S N 0.460 116.013 115.700 -0.245 0.000 2.546 151 S HA 0.545 5.015 4.470 -0.001 0.000 0.272 151 S C 0.122 174.743 174.600 0.036 0.000 1.140 151 S CA -0.217 57.938 58.200 -0.075 0.000 0.920 151 S CB 1.366 64.644 63.200 0.130 0.000 1.083 151 S HN 0.908 nan 8.310 nan 0.000 0.476 152 T N 0.286 114.876 114.554 0.061 0.000 3.040 152 T HA 0.222 4.571 4.350 -0.001 0.000 0.266 152 T C 1.362 176.114 174.700 0.087 0.000 1.005 152 T CA 0.193 62.332 62.100 0.065 0.000 0.906 152 T CB 0.155 69.053 68.868 0.049 0.000 1.082 152 T HN 0.326 nan 8.240 nan 0.000 0.531 153 S N 1.614 117.385 115.700 0.118 0.000 2.362 153 S HA 0.089 4.559 4.470 -0.001 0.000 0.221 153 S C 1.649 176.328 174.600 0.133 0.000 1.032 153 S CA 0.452 58.729 58.200 0.128 0.000 0.973 153 S CB -0.532 62.765 63.200 0.162 0.000 0.849 153 S HN 0.902 nan 8.310 nan 0.000 0.465 154 c N 1.955 120.658 118.600 0.172 0.000 2.639 154 c HA 0.368 4.937 4.570 -0.001 0.000 0.360 154 c C 1.040 175.207 174.090 0.128 0.000 1.351 154 c CA -0.950 55.477 56.329 0.164 0.000 2.408 154 c CB -0.429 42.220 42.510 0.232 0.000 2.517 154 c HN 0.687 nan 8.230 nan 0.000 0.696 155 D N -0.367 120.048 120.400 0.025 0.000 3.043 155 D HA -0.234 4.406 4.640 -0.001 0.000 0.215 155 D C 0.506 176.812 176.300 0.010 0.000 1.165 155 D CA 2.117 56.126 54.000 0.015 0.000 0.953 155 D CB -0.566 40.243 40.800 0.016 0.000 1.115 155 D HN 0.911 nan 8.370 nan 0.000 0.392 156 K N 0.267 120.676 120.400 0.016 0.000 2.887 156 K HA 0.078 4.398 4.320 -0.001 0.000 0.165 156 K C -0.142 176.460 176.600 0.002 0.000 1.121 156 K CA 0.011 56.301 56.287 0.006 0.000 1.128 156 K CB 0.606 33.112 32.500 0.010 0.000 0.763 156 K HN 0.057 nan 8.250 nan 0.000 0.422 157 V N 0.518 120.440 119.914 0.013 0.000 2.775 157 V HA 0.359 4.479 4.120 -0.001 0.000 0.299 157 V C -0.044 176.026 176.094 -0.041 0.000 1.062 157 V CA 0.341 62.645 62.300 0.007 0.000 1.063 157 V CB 1.090 32.953 31.823 0.066 0.000 0.994 157 V HN 0.535 nan 8.190 nan 0.000 0.483 158 N N 0.680 119.312 118.700 -0.113 0.000 2.286 158 N HA 0.266 5.006 4.740 -0.001 0.000 0.245 158 N C -0.582 174.896 175.510 -0.053 0.000 1.363 158 N CA -0.346 52.653 53.050 -0.085 0.000 0.822 158 N CB -0.056 38.373 38.487 -0.095 0.000 1.345 158 N HN 0.963 nan 8.380 nan 0.000 0.494 159 H N 0.358 119.261 119.070 -0.279 0.000 3.099 159 H HA 0.714 5.269 4.556 -0.001 0.000 0.342 159 H C -1.629 173.597 175.328 -0.171 0.000 1.054 159 H CA -0.738 55.150 56.048 -0.266 0.000 1.328 159 H CB 1.338 30.799 29.762 -0.502 0.000 1.876 159 H HN 0.275 nan 8.280 nan 0.000 0.495 160 A N 3.904 126.494 122.820 -0.382 0.000 2.306 160 A HA 0.751 5.071 4.320 -0.001 0.000 0.314 160 A C -0.556 176.663 177.584 -0.609 0.000 1.164 160 A CA 0.174 52.007 52.037 -0.340 0.000 0.822 160 A CB 0.346 19.279 19.000 -0.111 0.000 1.130 160 A HN 0.794 nan 8.150 nan 0.000 0.496 161 V N -0.404 119.130 119.914 -0.635 0.000 3.202 161 V HA 0.742 4.862 4.120 -0.001 0.000 0.306 161 V C -1.091 174.714 176.094 -0.482 0.000 1.283 161 V CA -0.969 60.970 62.300 -0.600 0.000 1.065 161 V CB 1.553 33.012 31.823 -0.606 0.000 1.079 161 V HN 0.789 nan 8.190 nan 0.000 0.448 162 L N 1.998 123.077 121.223 -0.239 0.000 2.298 162 L HA 0.858 5.198 4.340 -0.001 0.000 0.284 162 L C 0.480 177.428 176.870 0.129 0.000 1.013 162 L CA -0.325 54.505 54.840 -0.016 0.000 0.824 162 L CB 0.985 43.068 42.059 0.039 0.000 1.221 162 L HN 1.081 nan 8.230 nan 0.000 0.418 163 A N 4.462 127.453 122.820 0.286 0.000 2.395 163 A HA 0.441 4.761 4.320 -0.001 0.000 0.286 163 A C 0.788 178.532 177.584 0.266 0.000 1.193 163 A CA 0.088 52.270 52.037 0.243 0.000 0.852 163 A CB 0.052 18.989 19.000 -0.105 0.000 1.118 163 A HN 0.959 nan 8.150 nan 0.000 0.524 164 V N 0.884 120.982 119.914 0.307 0.000 3.578 164 V HA 0.637 4.757 4.120 -0.001 0.000 0.290 164 V C 0.662 176.952 176.094 0.327 0.000 1.376 164 V CA 0.572 63.086 62.300 0.356 0.000 1.083 164 V CB -0.881 31.144 31.823 0.337 0.000 0.911 164 V HN 1.458 nan 8.190 nan 0.000 0.433 165 G N -0.093 108.876 108.800 0.282 0.000 2.321 165 G HA2 0.539 4.499 3.960 -0.001 0.000 0.296 165 G HA3 0.539 4.499 3.960 -0.001 0.000 0.296 165 G C -1.639 173.375 174.900 0.191 0.000 1.287 165 G CA -0.105 45.030 45.100 0.059 0.000 0.846 165 G HN 0.912 nan 8.290 nan 0.000 0.508 166 Y N -2.881 117.389 120.300 -0.050 0.000 2.670 166 Y HA 0.874 5.424 4.550 -0.000 0.000 0.334 166 Y C 0.600 176.207 175.900 -0.487 0.000 1.185 166 Y CA -0.458 57.445 58.100 -0.328 0.000 1.053 166 Y CB 1.219 39.296 38.460 -0.638 0.000 1.298 166 Y HN 1.711 nan 8.280 nan 0.000 0.459 167 G N 0.680 109.110 108.800 -0.617 0.000 4.339 167 G HA2 0.132 4.091 3.960 -0.001 0.000 0.163 167 G HA3 0.132 4.091 3.960 -0.001 0.000 0.163 167 G C -0.114 174.161 174.900 -1.041 0.000 1.118 167 G CA -0.069 44.546 45.100 -0.808 0.000 1.022 167 G HN 1.252 nan 8.290 nan 0.000 0.337 168 I N 2.371 122.971 120.570 0.049 0.000 2.969 168 I HA -0.018 4.151 4.170 -0.001 0.000 0.226 168 I C -1.806 174.368 176.117 0.095 0.000 0.934 168 I CA -0.518 60.816 61.300 0.057 0.000 2.519 168 I CB -0.840 37.201 38.000 0.068 0.000 0.774 168 I HN 0.205 nan 8.210 nan 0.000 0.366 169 P HA 0.442 nan 4.420 nan 0.000 0.282 169 P C -1.201 176.108 177.300 0.014 0.000 1.249 169 P CA -0.040 63.013 63.100 -0.078 0.000 0.806 169 P CB 1.250 32.842 31.700 -0.179 0.000 0.984 170 Y N -1.900 118.311 120.300 -0.148 0.000 2.728 170 Y HA 0.717 5.266 4.550 -0.000 0.000 0.330 170 Y C -1.661 174.118 175.900 -0.202 0.000 1.234 170 Y CA -1.548 56.489 58.100 -0.105 0.000 1.070 170 Y CB 0.900 39.378 38.460 0.031 0.000 1.300 170 Y HN 0.302 nan 8.280 nan 0.000 0.467 171 W N 1.815 123.297 121.300 0.304 0.000 2.573 171 W HA 0.695 5.355 4.660 -0.001 0.000 0.326 171 W C -0.989 175.675 176.519 0.242 0.000 1.049 171 W CA -0.782 56.664 57.345 0.168 0.000 1.220 171 W CB 1.880 31.349 29.460 0.016 0.000 1.373 171 W HN 0.303 nan 8.180 nan 0.000 0.507 172 I N 5.019 125.889 120.570 0.500 0.000 2.291 172 I HA 0.210 4.380 4.170 -0.001 0.000 0.292 172 I C -0.432 175.834 176.117 0.248 0.000 1.064 172 I CA -0.634 60.860 61.300 0.324 0.000 1.269 172 I CB 0.081 38.220 38.000 0.231 0.000 1.418 172 I HN -0.010 nan 8.210 nan 0.000 0.485 173 V N 6.807 126.764 119.914 0.072 0.000 2.495 173 V HA 0.292 4.412 4.120 -0.001 0.000 0.298 173 V C 0.208 176.348 176.094 0.077 0.000 1.031 173 V CA -0.959 61.266 62.300 -0.125 0.000 0.871 173 V CB 2.115 33.435 31.823 -0.840 0.000 0.988 173 V HN 0.622 nan 8.190 nan 0.000 0.432 174 K N 3.819 124.282 120.400 0.105 0.000 2.276 174 K HA 0.294 4.613 4.320 -0.001 0.000 0.285 174 K C -0.423 176.065 176.600 -0.187 0.000 1.062 174 K CA -0.303 55.834 56.287 -0.251 0.000 0.918 174 K CB 0.605 33.056 32.500 -0.082 0.000 1.055 174 K HN 0.714 nan 8.250 nan 0.000 0.477 175 N N 0.716 119.282 118.700 -0.224 0.000 2.483 175 N HA 0.191 4.931 4.740 -0.001 0.000 0.285 175 N C -0.706 174.581 175.510 -0.373 0.000 1.210 175 N CA -0.491 52.390 53.050 -0.282 0.000 0.931 175 N CB 1.644 39.859 38.487 -0.452 0.000 1.220 175 N HN 0.532 nan 8.380 nan 0.000 0.542 176 S N 0.048 115.458 115.700 -0.483 0.000 2.525 176 S HA 0.275 4.744 4.470 -0.001 0.000 0.242 176 S C -0.383 174.079 174.600 -0.231 0.000 1.164 176 S CA -0.664 57.286 58.200 -0.416 0.000 1.154 176 S CB -0.504 62.385 63.200 -0.518 0.000 0.875 176 S HN 0.536 nan 8.310 nan 0.000 0.482 177 W N 1.851 122.930 121.300 -0.368 0.000 2.771 177 W HA 0.605 5.265 4.660 -0.000 0.000 0.412 177 W C 1.004 177.412 176.519 -0.186 0.000 0.965 177 W CA -0.641 56.492 57.345 -0.353 0.000 2.045 177 W CB -0.482 28.637 29.460 -0.569 0.000 1.176 177 W HN 0.711 nan 8.180 nan 0.000 0.634 178 G N 1.848 110.662 108.800 0.023 0.000 2.692 178 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.686 178 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.686 178 G C -1.146 173.825 174.900 0.118 0.000 1.243 178 G CA -0.507 44.623 45.100 0.050 0.000 0.782 178 G HN -0.130 nan 8.290 nan 0.000 0.625 179 P HA -0.090 nan 4.420 nan 0.000 0.223 179 P C 1.419 178.830 177.300 0.185 0.000 1.151 179 P CA 1.138 64.327 63.100 0.147 0.000 0.787 179 P CB 0.202 31.972 31.700 0.118 0.000 0.788 180 Q N -0.695 119.209 119.800 0.173 0.000 2.084 180 Q HA -0.110 4.230 4.340 -0.001 0.000 0.202 180 Q C 0.829 176.964 176.000 0.225 0.000 0.978 180 Q CA 0.822 56.723 55.803 0.163 0.000 0.844 180 Q CB -1.117 27.697 28.738 0.128 0.000 0.898 180 Q HN 0.418 nan 8.270 nan 0.000 0.426 181 W N 1.059 122.413 121.300 0.091 0.000 2.158 181 W HA 0.334 4.994 4.660 -0.001 0.000 0.339 181 W C 1.218 177.817 176.519 0.134 0.000 1.294 181 W CA 1.248 58.665 57.345 0.120 0.000 1.231 181 W CB 0.284 29.870 29.460 0.209 0.000 1.143 181 W HN 0.467 nan 8.180 nan 0.000 0.571 182 G N 4.524 112.981 108.800 -0.572 0.000 2.582 182 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.300 182 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.300 182 G C -0.084 174.765 174.900 -0.085 0.000 1.300 182 G CA 0.495 45.254 45.100 -0.568 0.000 0.959 182 G HN 0.739 nan 8.290 nan 0.000 0.548 183 M N 1.863 121.526 119.600 0.105 0.000 3.011 183 M HA 0.199 4.679 4.480 -0.001 0.000 0.292 183 M C 0.481 176.954 176.300 0.288 0.000 1.440 183 M CA 0.149 55.551 55.300 0.171 0.000 1.552 183 M CB -0.565 32.169 32.600 0.223 0.000 1.187 183 M HN 0.537 nan 8.290 nan 0.000 0.520 184 N N 2.073 120.907 118.700 0.222 0.000 2.705 184 N HA -0.203 4.537 4.740 -0.001 0.000 0.255 184 N C 0.802 176.502 175.510 0.317 0.000 1.008 184 N CA 1.349 54.551 53.050 0.252 0.000 0.742 184 N CB -1.660 36.969 38.487 0.237 0.000 0.906 184 N HN 1.058 nan 8.380 nan 0.000 0.541 185 G N -2.871 106.123 108.800 0.323 0.000 2.241 185 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.244 185 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.244 185 G C -0.092 174.921 174.900 0.189 0.000 0.998 185 G CA 0.356 45.587 45.100 0.219 0.000 0.621 185 G HN 0.479 nan 8.290 nan 0.000 0.519 186 Y N 0.376 120.925 120.300 0.416 0.000 2.453 186 Y HA 0.683 5.233 4.550 -0.001 0.000 0.326 186 Y C 0.522 176.750 175.900 0.546 0.000 1.186 186 Y CA -0.533 57.821 58.100 0.423 0.000 1.200 186 Y CB 1.146 39.749 38.460 0.238 0.000 1.247 186 Y HN 0.416 nan 8.280 nan 0.000 0.482 187 F N -0.055 120.124 119.950 0.380 0.000 2.643 187 F HA 0.795 5.322 4.527 -0.000 0.000 0.314 187 F C -2.273 173.622 175.800 0.158 0.000 1.096 187 F CA -1.401 56.646 58.000 0.077 0.000 0.953 187 F CB 1.277 40.145 39.000 -0.221 0.000 1.345 187 F HN 0.037 nan 8.300 nan 0.000 0.468 188 L N 3.832 125.184 121.223 0.216 0.000 2.377 188 L HA 0.505 4.845 4.340 -0.001 0.000 0.270 188 L C -0.608 176.447 176.870 0.309 0.000 0.991 188 L CA -0.485 54.468 54.840 0.188 0.000 0.851 188 L CB 1.127 43.198 42.059 0.020 0.000 1.218 188 L HN 0.829 nan 8.230 nan 0.000 0.420 189 I N 1.904 122.688 120.570 0.357 0.000 2.488 189 I HA 0.250 4.420 4.170 -0.001 0.000 0.299 189 I C 0.731 177.070 176.117 0.370 0.000 0.984 189 I CA -0.449 61.103 61.300 0.420 0.000 1.250 189 I CB 1.859 40.096 38.000 0.395 0.000 1.389 189 I HN 0.677 nan 8.210 nan 0.000 0.488 190 E N 6.414 126.773 120.200 0.265 0.000 2.415 190 E HA 0.004 4.354 4.350 -0.001 0.000 0.263 190 E C -0.347 176.359 176.600 0.177 0.000 0.995 190 E CA -0.048 56.465 56.400 0.188 0.000 0.915 190 E CB 0.643 30.409 29.700 0.110 0.000 0.951 190 E HN 0.466 nan 8.360 nan 0.000 0.449 191 R N 2.710 123.226 120.500 0.027 0.000 2.549 191 R HA 0.532 4.872 4.340 -0.001 0.000 0.267 191 R C -0.022 176.231 176.300 -0.077 0.000 1.045 191 R CA 0.539 56.547 56.100 -0.155 0.000 1.115 191 R CB 1.021 30.974 30.300 -0.579 0.000 1.121 191 R HN 0.800 nan 8.270 nan 0.000 0.543 199 M N 1.949 121.629 119.600 0.133 0.000 2.501 199 M HA 0.102 4.582 4.480 -0.001 0.000 0.363 199 M C 0.757 177.183 176.300 0.211 0.000 1.708 199 M CA 1.207 56.601 55.300 0.157 0.000 1.078 199 M CB -1.259 31.440 32.600 0.165 0.000 2.107 199 M HN 0.443 nan 8.290 nan 0.000 0.466 200 c N 2.872 121.613 118.600 0.235 0.000 4.784 200 c HA -0.133 4.437 4.570 -0.001 0.000 0.261 200 c C 1.303 175.568 174.090 0.291 0.000 1.492 200 c CA 0.795 57.313 56.329 0.315 0.000 1.622 200 c CB -2.623 40.222 42.510 0.558 0.000 1.855 200 c HN 1.843 nan 8.230 nan 0.000 0.662 201 G N -1.025 107.905 108.800 0.217 0.000 2.173 201 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.174 201 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.174 201 G C 0.278 175.287 174.900 0.181 0.000 1.025 201 G CA 0.205 45.412 45.100 0.179 0.000 0.706 201 G HN 0.462 nan 8.290 nan 0.000 0.499 202 L N 0.328 121.621 121.223 0.116 0.000 2.064 202 L HA -0.087 4.253 4.340 -0.001 0.000 0.216 202 L C 2.923 179.718 176.870 -0.124 0.000 1.077 202 L CA 3.017 57.806 54.840 -0.086 0.000 0.766 202 L CB -1.143 40.707 42.059 -0.349 0.000 0.890 202 L HN 0.967 nan 8.230 nan 0.000 0.435 203 A N -2.027 120.766 122.820 -0.045 0.000 2.370 203 A HA 0.452 4.771 4.320 -0.001 0.000 0.238 203 A C 2.173 179.781 177.584 0.041 0.000 1.289 203 A CA 0.698 52.722 52.037 -0.021 0.000 0.885 203 A CB -0.417 18.585 19.000 0.003 0.000 0.961 203 A HN 0.317 nan 8.150 nan 0.000 0.499 204 A N -0.254 122.612 122.820 0.078 0.000 1.841 204 A HA -0.052 4.268 4.320 -0.001 0.000 0.214 204 A C 1.482 179.111 177.584 0.074 0.000 1.195 204 A CA 1.579 53.664 52.037 0.080 0.000 0.611 204 A CB -0.877 18.181 19.000 0.097 0.000 0.835 204 A HN 1.350 nan 8.150 nan 0.000 0.443 205 C N -2.331 117.025 119.300 0.093 0.000 3.495 205 C HA 0.823 5.283 4.460 -0.001 0.000 0.201 205 C C 0.220 175.277 174.990 0.111 0.000 1.408 205 C CA -0.919 58.148 59.018 0.082 0.000 1.367 205 C CB -0.892 26.884 27.740 0.059 0.000 1.845 205 C HN 0.735 nan 8.230 nan 0.000 0.500 206 A N 2.202 125.093 122.820 0.118 0.000 2.294 206 A HA 1.022 5.342 4.320 -0.001 0.000 0.330 206 A C 0.173 177.859 177.584 0.171 0.000 1.133 206 A CA 0.121 52.253 52.037 0.159 0.000 0.836 206 A CB 1.140 20.209 19.000 0.116 0.000 1.190 206 A HN 1.755 nan 8.150 nan 0.000 0.492 207 S N -0.897 114.947 115.700 0.240 0.000 2.643 207 S HA 0.768 5.238 4.470 -0.001 0.000 0.270 207 S C -1.054 173.778 174.600 0.387 0.000 1.166 207 S CA -0.472 57.895 58.200 0.278 0.000 0.815 207 S CB 0.889 64.249 63.200 0.267 0.000 1.139 207 S HN 1.861 nan 8.310 nan 0.000 0.472 208 Y N -1.551 118.788 120.300 0.066 0.000 2.597 208 Y HA 0.935 5.485 4.550 -0.001 0.000 0.340 208 Y C -3.524 172.092 175.900 -0.473 0.000 1.097 208 Y CA -2.189 55.841 58.100 -0.117 0.000 1.037 208 Y CB 2.002 40.434 38.460 -0.046 0.000 1.305 208 Y HN 0.642 nan 8.280 nan 0.000 0.463 209 P HA 0.427 nan 4.420 nan 0.000 0.305 209 P C -1.456 175.609 177.300 -0.392 0.000 1.390 209 P CA -0.526 62.087 63.100 -0.813 0.000 1.054 209 P CB 3.196 34.049 31.700 -1.412 0.000 1.335 210 I N 5.573 125.930 120.570 -0.355 0.000 2.301 210 I HA 0.264 4.434 4.170 -0.001 0.000 0.292 210 I C -1.277 174.741 176.117 -0.166 0.000 1.046 210 I CA -2.339 58.829 61.300 -0.220 0.000 1.282 210 I CB 0.745 38.613 38.000 -0.219 0.000 1.409 210 I HN 0.285 nan 8.210 nan 0.000 0.484 211 P HA 0.438 nan 4.420 nan 0.000 0.322 211 P C -0.331 176.958 177.300 -0.018 0.000 1.414 211 P CA 0.409 63.472 63.100 -0.060 0.000 0.876 211 P CB 0.765 32.434 31.700 -0.052 0.000 2.176 212 V N 0.000 119.928 119.914 0.023 0.000 2.409 212 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 212 V CA 0.000 62.320 62.300 0.033 0.000 1.235 212 V CB 0.000 31.845 31.823 0.036 0.000 1.184 212 V HN 0.000 nan 8.190 nan 0.000 0.556