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 3hy2_1_B DATA FIRST_RESID 3 DATA SEQUENCE SGNAKIGHPA PNFKATAVMP DGQFKDISLS DYKGKYVVFF FYPLDFTFVD DATA SEQUENCE PTEIIAFSDR AEEFKKLNSQ VIGASVDSHF EHLEWVNTPK KQGGLGPMNI DATA SEQUENCE PLVSDPKRTI AQDYGVLKAD EGISFRGLFI IDDKGILRQI TVNDLPVGRS DATA SEQUENCE VDETLRLVQA FQFTDKHGEV SPAGWKPGSD TICP 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.598 174.600 -0.003 0.000 1.055 3 S CA 0.000 58.205 58.200 0.008 0.000 1.107 3 S CB 0.000 63.205 63.200 0.009 0.000 0.593 4 G N 1.557 110.344 108.800 -0.021 0.000 2.782 4 G HA2 -0.124 3.954 3.960 0.197 0.000 0.228 4 G HA3 -0.124 3.954 3.960 0.197 0.000 0.228 4 G C -0.498 174.353 174.900 -0.082 0.000 1.372 4 G CA 0.248 45.318 45.100 -0.050 0.000 0.862 4 G HN 0.802 nan 8.290 nan 0.000 0.547 5 N N 0.370 118.984 118.700 -0.143 0.000 2.200 5 N HA 0.397 5.255 4.740 0.197 0.000 0.224 5 N C 0.670 176.051 175.510 -0.215 0.000 1.179 5 N CA 0.577 53.528 53.050 -0.164 0.000 0.877 5 N CB 1.216 39.610 38.487 -0.154 0.000 1.072 5 N HN 1.105 nan 8.380 nan 0.000 0.519 6 A N 1.307 123.986 122.820 -0.235 0.000 2.376 6 A HA 0.349 4.787 4.320 0.197 0.000 0.298 6 A C 0.093 177.656 177.584 -0.036 0.000 1.271 6 A CA 0.063 51.973 52.037 -0.212 0.000 0.926 6 A CB 0.065 18.910 19.000 -0.257 0.000 1.141 6 A HN 0.018 nan 8.150 nan 0.000 0.539 7 K N 3.129 123.518 120.400 -0.019 0.000 2.426 7 K HA 0.421 4.859 4.320 0.197 0.000 0.254 7 K C -0.527 176.174 176.600 0.168 0.000 0.936 7 K CA -0.755 55.557 56.287 0.042 0.000 0.801 7 K CB 1.856 34.282 32.500 -0.123 0.000 1.139 7 K HN 0.574 nan 8.250 nan 0.000 0.424 8 I N 2.262 122.936 120.570 0.172 0.000 2.752 8 I HA -0.079 4.209 4.170 0.197 0.000 0.289 8 I C 1.482 177.703 176.117 0.173 0.000 1.197 8 I CA 1.366 62.760 61.300 0.157 0.000 1.432 8 I CB -0.169 37.916 38.000 0.141 0.000 1.359 8 I HN 1.081 nan 8.210 nan 0.000 0.571 9 G N 5.369 114.217 108.800 0.080 0.000 2.179 9 G HA2 -0.213 3.865 3.960 0.197 0.000 0.260 9 G HA3 -0.213 3.865 3.960 0.197 0.000 0.260 9 G C 0.329 175.115 174.900 -0.190 0.000 0.977 9 G CA -0.127 44.952 45.100 -0.034 0.000 0.641 9 G HN 0.736 nan 8.290 nan 0.000 0.533 10 H N 0.173 119.243 119.070 -0.000 0.000 2.616 10 H HA 0.379 5.053 4.556 0.196 0.000 0.353 10 H C -2.473 172.838 175.328 -0.028 0.000 1.170 10 H CA -1.937 54.102 56.048 -0.015 0.000 1.212 10 H CB 1.719 31.469 29.762 -0.019 0.000 1.653 10 H HN -0.014 nan 8.280 nan 0.000 0.537 11 P HA -0.045 nan 4.420 nan 0.000 0.261 11 P C -0.593 176.710 177.300 0.004 0.000 1.183 11 P CA 0.197 63.307 63.100 0.018 0.000 0.761 11 P CB 0.211 31.915 31.700 0.005 0.000 0.785 12 A N 6.446 129.263 122.820 -0.005 0.000 2.511 12 A HA 0.254 4.692 4.320 0.197 0.000 0.242 12 A C -1.900 175.645 177.584 -0.066 0.000 1.069 12 A CA -0.977 51.054 52.037 -0.011 0.000 0.763 12 A CB -1.166 17.894 19.000 0.100 0.000 1.001 12 A HN 0.416 nan 8.150 nan 0.000 0.498 13 P HA -0.014 nan 4.420 nan 0.000 0.260 13 P C -0.152 177.170 177.300 0.038 0.000 1.185 13 P CA 0.164 63.170 63.100 -0.156 0.000 0.763 13 P CB 0.248 31.711 31.700 -0.396 0.000 0.776 14 N N 2.886 121.570 118.700 -0.028 0.000 2.444 14 N HA 0.345 5.203 4.740 0.197 0.000 0.255 14 N C -0.734 174.776 175.510 -0.001 0.000 1.255 14 N CA -0.013 52.966 53.050 -0.118 0.000 0.933 14 N CB 0.012 38.422 38.487 -0.129 0.000 1.143 14 N HN 0.272 nan 8.380 nan 0.000 0.453 15 F N -1.356 118.575 119.950 -0.033 0.000 2.626 15 F HA 0.568 5.215 4.527 0.201 0.000 0.311 15 F C -0.523 175.247 175.800 -0.049 0.000 1.088 15 F CA -1.200 56.785 58.000 -0.026 0.000 0.949 15 F CB 1.404 40.389 39.000 -0.025 0.000 1.322 15 F HN 0.212 nan 8.300 nan 0.000 0.461 16 K N 1.921 122.451 120.400 0.216 0.000 2.376 16 K HA 0.875 5.313 4.320 0.197 0.000 0.257 16 K C -1.591 175.129 176.600 0.200 0.000 0.939 16 K CA -0.707 55.671 56.287 0.151 0.000 0.809 16 K CB 1.820 34.346 32.500 0.043 0.000 1.121 16 K HN 1.106 nan 8.250 nan 0.000 0.425 17 A N 2.269 125.205 122.820 0.193 0.000 2.594 17 A HA 0.465 4.903 4.320 0.197 0.000 0.295 17 A C -1.076 176.515 177.584 0.012 0.000 1.071 17 A CA -0.805 51.282 52.037 0.082 0.000 0.685 17 A CB 1.563 20.584 19.000 0.036 0.000 1.285 17 A HN 0.598 nan 8.150 nan 0.000 0.405 18 T N 1.763 116.264 114.554 -0.088 0.000 2.814 18 T HA 0.546 5.014 4.350 0.197 0.000 0.297 18 T C 0.339 174.978 174.700 -0.102 0.000 0.956 18 T CA 0.732 62.708 62.100 -0.206 0.000 1.123 18 T CB 0.745 69.255 68.868 -0.597 0.000 0.902 18 T HN 1.305 nan 8.240 nan 0.000 0.528 19 A N 3.137 125.951 122.820 -0.010 0.000 2.356 19 A HA 0.755 5.193 4.320 0.197 0.000 0.323 19 A C -0.379 177.322 177.584 0.195 0.000 1.119 19 A CA -0.772 51.328 52.037 0.106 0.000 0.790 19 A CB 1.242 20.308 19.000 0.111 0.000 1.273 19 A HN 0.647 nan 8.150 nan 0.000 0.452 20 V N 3.536 123.617 119.914 0.279 0.000 2.406 20 V HA 0.297 4.535 4.120 0.197 0.000 0.272 20 V C 0.007 176.196 176.094 0.159 0.000 1.043 20 V CA -0.422 62.059 62.300 0.302 0.000 0.915 20 V CB 0.908 32.954 31.823 0.371 0.000 0.988 20 V HN 0.850 nan 8.190 nan 0.000 0.466 21 M N 6.260 125.924 119.600 0.107 0.000 2.283 21 M HA 0.377 4.975 4.480 0.197 0.000 0.314 21 M C -1.344 174.983 176.300 0.045 0.000 1.153 21 M CA -2.823 52.520 55.300 0.070 0.000 1.084 21 M CB 0.317 32.951 32.600 0.057 0.000 1.468 21 M HN 0.203 nan 8.290 nan 0.000 0.474 22 P HA -0.170 nan 4.420 nan 0.000 0.218 22 P C 0.404 177.711 177.300 0.012 0.000 1.146 22 P CA 1.314 64.429 63.100 0.025 0.000 0.813 22 P CB -0.072 31.646 31.700 0.030 0.000 0.778 23 D N -1.843 118.561 120.400 0.008 0.000 2.363 23 D HA 0.047 4.805 4.640 0.197 0.000 0.226 23 D C 1.457 177.741 176.300 -0.027 0.000 1.020 23 D CA 0.752 54.748 54.000 -0.007 0.000 0.892 23 D CB -1.039 39.757 40.800 -0.008 0.000 0.900 23 D HN 0.239 nan 8.370 nan 0.000 0.531 24 G N -0.589 108.194 108.800 -0.028 0.000 2.176 24 G HA2 -0.293 3.785 3.960 0.197 0.000 0.253 24 G HA3 -0.293 3.785 3.960 0.197 0.000 0.253 24 G C 0.125 174.918 174.900 -0.179 0.000 0.979 24 G CA 0.081 45.143 45.100 -0.064 0.000 0.641 24 G HN 0.463 nan 8.290 nan 0.000 0.530 25 Q N -0.562 119.148 119.800 -0.151 0.000 2.227 25 Q HA 0.584 5.041 4.340 0.197 0.000 0.245 25 Q C -0.194 175.708 176.000 -0.164 0.000 0.926 25 Q CA -0.586 55.074 55.803 -0.239 0.000 0.895 25 Q CB 0.696 29.367 28.738 -0.111 0.000 1.230 25 Q HN 0.193 nan 8.270 nan 0.000 0.450 26 F N 1.448 121.399 119.950 0.003 0.000 2.399 26 F HA 0.383 5.028 4.527 0.196 0.000 0.342 26 F C 0.558 176.317 175.800 -0.068 0.000 1.106 26 F CA -0.194 57.768 58.000 -0.064 0.000 1.196 26 F CB 0.461 39.369 39.000 -0.153 0.000 1.163 26 F HN 0.212 nan 8.300 nan 0.000 0.547 27 K N 1.434 121.907 120.400 0.121 0.000 2.525 27 K HA 0.287 4.725 4.320 0.197 0.000 0.254 27 K C -1.895 174.709 176.600 0.006 0.000 0.934 27 K CA -0.807 55.508 56.287 0.046 0.000 0.802 27 K CB 1.601 34.128 32.500 0.045 0.000 1.295 27 K HN 0.447 nan 8.250 nan 0.000 0.433 28 D N 4.342 124.731 120.400 -0.019 0.000 2.317 28 D HA 0.270 5.028 4.640 0.197 0.000 0.252 28 D C 0.037 176.342 176.300 0.008 0.000 1.174 28 D CA 0.037 54.025 54.000 -0.020 0.000 0.866 28 D CB 0.594 41.373 40.800 -0.035 0.000 1.127 28 D HN 0.469 nan 8.370 nan 0.000 0.467 29 I N -1.781 118.819 120.570 0.050 0.000 2.892 29 I HA 0.680 4.968 4.170 0.197 0.000 0.306 29 I C -0.608 175.533 176.117 0.040 0.000 1.078 29 I CA -0.783 60.550 61.300 0.055 0.000 1.032 29 I CB 2.294 40.385 38.000 0.152 0.000 1.229 29 I HN -0.020 nan 8.210 nan 0.000 0.435 30 S N 2.895 118.544 115.700 -0.086 0.000 2.536 30 S HA 0.376 4.964 4.470 0.197 0.000 0.298 30 S C 0.407 174.754 174.600 -0.422 0.000 1.083 30 S CA -0.628 57.401 58.200 -0.285 0.000 0.995 30 S CB 1.934 64.998 63.200 -0.226 0.000 1.058 30 S HN 0.769 nan 8.310 nan 0.000 0.488 31 L N 3.436 124.056 121.223 -1.004 0.000 2.051 31 L HA -0.171 4.287 4.340 0.197 0.000 0.214 31 L C 2.312 179.029 176.870 -0.255 0.000 1.076 31 L CA 2.625 57.023 54.840 -0.736 0.000 0.758 31 L CB -1.090 40.364 42.059 -1.007 0.000 0.890 31 L HN 0.867 nan 8.230 nan 0.000 0.433 32 S N -1.852 113.682 115.700 -0.276 0.000 2.469 32 S HA -0.164 4.424 4.470 0.197 0.000 0.238 32 S C 1.577 176.078 174.600 -0.164 0.000 0.998 32 S CA 0.956 59.053 58.200 -0.172 0.000 0.957 32 S CB -0.833 62.272 63.200 -0.158 0.000 0.764 32 S HN 0.537 nan 8.310 nan 0.000 0.514 33 D N 0.890 121.150 120.400 -0.233 0.000 2.263 33 D HA -0.069 4.689 4.640 0.197 0.000 0.208 33 D C 0.561 176.568 176.300 -0.488 0.000 0.971 33 D CA 1.026 54.798 54.000 -0.381 0.000 0.867 33 D CB -0.335 40.133 40.800 -0.553 0.000 0.929 33 D HN 0.662 nan 8.370 nan 0.000 0.492 34 Y N 0.344 120.577 120.300 -0.111 0.000 2.524 34 Y HA 0.198 4.869 4.550 0.201 0.000 0.266 34 Y C 0.756 176.619 175.900 -0.061 0.000 1.180 34 Y CA -0.407 57.650 58.100 -0.071 0.000 1.244 34 Y CB 0.096 38.515 38.460 -0.068 0.000 1.125 34 Y HN -0.334 nan 8.280 nan 0.000 0.524 35 K N 0.170 120.572 120.400 0.004 0.000 2.485 35 K HA 0.185 4.623 4.320 0.197 0.000 0.277 35 K C 1.199 177.803 176.600 0.007 0.000 0.990 35 K CA 1.290 57.570 56.287 -0.011 0.000 0.994 35 K CB 0.169 32.644 32.500 -0.042 0.000 0.906 35 K HN 0.509 nan 8.250 nan 0.000 0.488 36 G N 1.936 110.746 108.800 0.016 0.000 2.217 36 G HA2 -0.246 3.832 3.960 0.197 0.000 0.246 36 G HA3 -0.246 3.832 3.960 0.197 0.000 0.246 36 G C -0.121 174.831 174.900 0.087 0.000 0.990 36 G CA -0.043 45.081 45.100 0.041 0.000 0.627 36 G HN 0.505 nan 8.290 nan 0.000 0.522 37 K N -0.463 120.001 120.400 0.108 0.000 2.375 37 K HA 0.539 4.977 4.320 0.197 0.000 0.249 37 K C -0.807 175.893 176.600 0.167 0.000 0.942 37 K CA -0.974 55.417 56.287 0.174 0.000 0.806 37 K CB 1.685 34.306 32.500 0.201 0.000 1.227 37 K HN 0.031 nan 8.250 nan 0.000 0.430 38 Y N 0.872 121.234 120.300 0.103 0.000 2.597 38 Y HA 0.033 4.699 4.550 0.194 0.000 0.336 38 Y C 0.248 176.203 175.900 0.092 0.000 1.216 38 Y CA 0.323 58.486 58.100 0.106 0.000 1.463 38 Y CB 0.724 39.267 38.460 0.140 0.000 1.303 38 Y HN 0.104 nan 8.280 nan 0.000 0.576 39 V N 4.626 124.618 119.914 0.131 0.000 2.540 39 V HA 0.326 4.564 4.120 0.197 0.000 0.302 39 V C -0.826 175.361 176.094 0.155 0.000 1.035 39 V CA -1.063 61.284 62.300 0.078 0.000 0.873 39 V CB 1.747 33.553 31.823 -0.027 0.000 0.992 39 V HN 0.415 nan 8.190 nan 0.000 0.428 40 V N 5.671 125.656 119.914 0.119 0.000 2.318 40 V HA 0.367 4.605 4.120 0.197 0.000 0.271 40 V C -0.561 175.620 176.094 0.144 0.000 1.030 40 V CA -0.327 62.052 62.300 0.132 0.000 0.844 40 V CB 0.893 32.731 31.823 0.025 0.000 1.015 40 V HN 0.677 nan 8.190 nan 0.000 0.460 41 F N 8.434 128.400 119.950 0.026 0.000 2.388 41 F HA 0.757 5.420 4.527 0.228 0.000 0.358 41 F C -0.564 175.231 175.800 -0.008 0.000 1.122 41 F CA -2.066 55.874 58.000 -0.100 0.000 1.056 41 F CB 1.005 39.929 39.000 -0.126 0.000 1.155 41 F HN 0.447 nan 8.300 nan 0.000 0.461 42 F N 4.937 124.522 119.950 -0.609 0.000 2.563 42 F HA 0.806 5.436 4.527 0.171 0.000 0.316 42 F C -2.045 173.363 175.800 -0.654 0.000 1.076 42 F CA -1.621 56.070 58.000 -0.516 0.000 0.921 42 F CB 0.993 39.740 39.000 -0.421 0.000 1.209 42 F HN 0.197 nan 8.300 nan 0.000 0.462 43 F N 2.332 122.143 119.950 -0.232 0.000 2.470 43 F HA 0.665 5.333 4.527 0.236 0.000 0.329 43 F C -0.546 175.322 175.800 0.113 0.000 1.072 43 F CA -1.000 56.857 58.000 -0.239 0.000 0.989 43 F CB 1.743 40.623 39.000 -0.200 0.000 1.193 43 F HN 0.636 nan 8.300 nan 0.000 0.481 44 Y N -0.118 120.293 120.300 0.186 0.000 2.562 44 Y HA 0.539 5.201 4.550 0.187 0.000 0.345 44 Y C -2.595 173.381 175.900 0.126 0.000 1.045 44 Y CA -2.722 55.489 58.100 0.186 0.000 1.028 44 Y CB 0.931 39.526 38.460 0.224 0.000 1.297 44 Y HN 0.214 nan 8.280 nan 0.000 0.463 45 P HA -0.015 nan 4.420 nan 0.000 0.215 45 P C -0.454 176.825 177.300 -0.036 0.000 1.157 45 P CA 1.364 64.476 63.100 0.020 0.000 0.863 45 P CB 1.125 32.847 31.700 0.038 0.000 0.787 46 L N -1.549 119.725 121.223 0.085 0.000 2.545 46 L HA 0.328 4.786 4.340 0.197 0.000 0.258 46 L C -0.882 175.976 176.870 -0.020 0.000 0.942 46 L CA -1.071 53.777 54.840 0.013 0.000 0.855 46 L CB 2.269 44.319 42.059 -0.015 0.000 1.374 46 L HN -0.292 nan 8.230 nan 0.000 0.411 47 D N 1.211 121.483 120.400 -0.212 0.000 2.382 47 D HA 0.309 5.067 4.640 0.197 0.000 0.240 47 D C 0.102 175.887 176.300 -0.857 0.000 1.146 47 D CA 0.482 53.861 54.000 -1.036 0.000 0.897 47 D CB 0.338 40.800 40.800 -0.563 0.000 1.197 47 D HN 0.361 nan 8.370 nan 0.000 0.432 48 F N -1.526 117.543 119.950 -1.468 0.000 3.080 48 F HA -0.259 4.386 4.527 0.197 0.000 0.292 48 F C 1.176 176.736 175.800 -0.400 0.000 0.891 48 F CA 0.714 58.297 58.000 -0.694 0.000 1.086 48 F CB -2.328 36.362 39.000 -0.517 0.000 1.095 48 F HN 0.296 nan 8.300 nan 0.000 0.633 49 T N -3.909 110.568 114.554 -0.127 0.000 2.814 49 T HA 0.463 4.931 4.350 0.197 0.000 0.284 49 T C 0.866 175.512 174.700 -0.090 0.000 0.998 49 T CA -0.355 61.721 62.100 -0.039 0.000 0.935 49 T CB 0.591 69.515 68.868 0.094 0.000 1.167 49 T HN -0.021 nan 8.240 nan 0.000 0.545 50 F N -0.344 119.665 119.950 0.098 0.000 2.797 50 F HA 0.356 4.999 4.527 0.193 0.000 0.302 50 F C 0.973 176.834 175.800 0.102 0.000 1.130 50 F CA -0.286 57.774 58.000 0.099 0.000 1.387 50 F CB 0.163 39.205 39.000 0.071 0.000 1.107 50 F HN 0.259 nan 8.300 nan 0.000 0.577 51 V N 0.556 120.604 119.914 0.224 0.000 2.472 51 V HA 0.264 4.502 4.120 0.197 0.000 0.290 51 V C -0.279 175.911 176.094 0.160 0.000 1.037 51 V CA -0.870 61.534 62.300 0.173 0.000 0.908 51 V CB 0.949 32.862 31.823 0.151 0.000 0.985 51 V HN -0.113 nan 8.190 nan 0.000 0.454 52 D N 7.853 128.323 120.400 0.118 0.000 2.455 52 D HA 0.182 4.940 4.640 0.197 0.000 0.241 52 D C -2.008 174.330 176.300 0.063 0.000 1.138 52 D CA -0.968 53.081 54.000 0.081 0.000 0.877 52 D CB 1.079 41.901 40.800 0.036 0.000 1.187 52 D HN 0.492 nan 8.370 nan 0.000 0.451 53 P HA 0.067 nan 4.420 nan 0.000 0.220 53 P C 0.522 177.751 177.300 -0.118 0.000 1.778 53 P CA -0.129 62.931 63.100 -0.066 0.000 0.912 53 P CB -0.035 31.481 31.700 -0.307 0.000 1.861 54 T N 0.850 115.372 114.554 -0.053 0.000 2.665 54 T HA -0.223 4.245 4.350 0.197 0.000 0.268 54 T C 1.671 176.336 174.700 -0.058 0.000 1.035 54 T CA 2.189 64.255 62.100 -0.055 0.000 1.151 54 T CB -0.269 68.584 68.868 -0.026 0.000 0.862 54 T HN 0.523 nan 8.240 nan 0.000 0.438 55 E N 1.101 121.284 120.200 -0.029 0.000 2.106 55 E HA -0.076 4.392 4.350 0.197 0.000 0.192 55 E C 2.171 178.793 176.600 0.036 0.000 0.984 55 E CA 1.044 57.444 56.400 0.000 0.000 0.806 55 E CB -0.616 29.109 29.700 0.041 0.000 0.750 55 E HN 0.479 nan 8.360 nan 0.000 0.458 56 I N 1.115 121.661 120.570 -0.040 0.000 2.226 56 I HA -0.240 4.048 4.170 0.197 0.000 0.245 56 I C 2.548 178.647 176.117 -0.029 0.000 1.100 56 I CA 1.108 62.392 61.300 -0.027 0.000 1.374 56 I CB -0.337 37.540 38.000 -0.205 0.000 1.057 56 I HN 0.104 nan 8.210 nan 0.000 0.413 57 I N 1.065 121.568 120.570 -0.111 0.000 2.226 57 I HA -0.289 3.998 4.170 0.197 0.000 0.245 57 I C 2.845 178.925 176.117 -0.063 0.000 1.100 57 I CA 1.393 62.629 61.300 -0.107 0.000 1.374 57 I CB -0.512 37.406 38.000 -0.136 0.000 1.057 57 I HN 0.181 nan 8.210 nan 0.000 0.413 58 A N 0.760 123.534 122.820 -0.076 0.000 1.883 58 A HA -0.219 4.219 4.320 0.197 0.000 0.217 58 A C 2.128 179.626 177.584 -0.144 0.000 1.186 58 A CA 1.670 53.627 52.037 -0.133 0.000 0.624 58 A CB -1.077 17.796 19.000 -0.212 0.000 0.822 58 A HN 0.335 nan 8.150 nan 0.000 0.444 59 F N 0.027 119.924 119.950 -0.088 0.000 2.134 59 F HA -0.136 4.511 4.527 0.201 0.000 0.299 59 F C 3.007 178.802 175.800 -0.007 0.000 1.097 59 F CA 1.614 59.575 58.000 -0.064 0.000 1.264 59 F CB -0.429 38.423 39.000 -0.247 0.000 1.001 59 F HN 0.269 nan 8.300 nan 0.000 0.479 60 S N -0.173 115.614 115.700 0.144 0.000 2.355 60 S HA -0.190 4.398 4.470 0.197 0.000 0.222 60 S C 1.885 176.517 174.600 0.053 0.000 1.031 60 S CA 1.730 59.976 58.200 0.077 0.000 0.993 60 S CB -0.425 62.784 63.200 0.016 0.000 0.859 60 S HN 0.265 nan 8.310 nan 0.000 0.453 61 D N 0.881 121.291 120.400 0.017 0.000 2.149 61 D HA -0.042 4.715 4.640 0.197 0.000 0.198 61 D C 1.661 177.975 176.300 0.024 0.000 0.990 61 D CA 1.015 55.016 54.000 0.001 0.000 0.839 61 D CB -0.193 40.588 40.800 -0.031 0.000 0.948 61 D HN 0.434 nan 8.370 nan 0.000 0.460 62 R N 0.119 120.650 120.500 0.051 0.000 2.480 62 R HA 0.369 4.827 4.340 0.197 0.000 0.277 62 R C 1.549 177.981 176.300 0.220 0.000 1.008 62 R CA 0.000 56.147 56.100 0.078 0.000 1.090 62 R CB 0.469 30.777 30.300 0.013 0.000 1.234 62 R HN 0.001 nan 8.270 nan 0.000 0.549 63 A N 1.200 124.149 122.820 0.214 0.000 2.024 63 A HA -0.236 4.202 4.320 0.197 0.000 0.220 63 A C 2.024 179.754 177.584 0.244 0.000 1.164 63 A CA 1.605 53.807 52.037 0.275 0.000 0.643 63 A CB -0.138 18.957 19.000 0.158 0.000 0.806 63 A HN 0.265 nan 8.150 nan 0.000 0.451 64 E N 0.503 120.786 120.200 0.138 0.000 2.110 64 E HA -0.185 4.283 4.350 0.197 0.000 0.193 64 E C 1.782 178.417 176.600 0.059 0.000 0.988 64 E CA 1.759 58.212 56.400 0.087 0.000 0.804 64 E CB -0.293 29.433 29.700 0.044 0.000 0.745 64 E HN 0.726 nan 8.360 nan 0.000 0.458 65 E N -0.988 119.219 120.200 0.012 0.000 2.153 65 E HA -0.159 4.309 4.350 0.197 0.000 0.194 65 E C 1.774 178.271 176.600 -0.172 0.000 0.988 65 E CA 1.073 57.401 56.400 -0.121 0.000 0.811 65 E CB -0.220 29.335 29.700 -0.240 0.000 0.746 65 E HN 0.349 nan 8.360 nan 0.000 0.466 66 F N 1.207 121.186 119.950 0.049 0.000 2.163 66 F HA -0.086 4.560 4.527 0.198 0.000 0.297 66 F C 2.414 178.256 175.800 0.070 0.000 1.094 66 F CA 0.929 58.974 58.000 0.075 0.000 1.290 66 F CB -0.091 38.979 39.000 0.116 0.000 1.017 66 F HN -0.147 nan 8.300 nan 0.000 0.483 67 K N 1.013 121.555 120.400 0.236 0.000 2.063 67 K HA -0.211 4.227 4.320 0.197 0.000 0.208 67 K C 1.924 178.584 176.600 0.101 0.000 1.048 67 K CA 1.483 57.862 56.287 0.154 0.000 0.928 67 K CB -0.119 32.454 32.500 0.122 0.000 0.713 67 K HN 0.162 nan 8.250 nan 0.000 0.442 68 K N 0.274 120.711 120.400 0.063 0.000 2.211 68 K HA -0.105 4.333 4.320 0.197 0.000 0.204 68 K C 1.402 178.017 176.600 0.025 0.000 1.047 68 K CA 0.954 57.258 56.287 0.028 0.000 0.935 68 K CB -0.000 32.497 32.500 -0.005 0.000 0.728 68 K HN 0.232 nan 8.250 nan 0.000 0.452 69 L N 0.758 122.003 121.223 0.037 0.000 2.685 69 L HA 0.094 4.552 4.340 0.197 0.000 0.233 69 L C 0.054 176.972 176.870 0.080 0.000 1.173 69 L CA -0.385 54.473 54.840 0.030 0.000 0.961 69 L CB -0.519 41.539 42.059 -0.002 0.000 1.217 69 L HN 0.231 nan 8.230 nan 0.000 0.478 70 N N 1.041 119.805 118.700 0.106 0.000 2.727 70 N HA -0.203 4.655 4.740 0.197 0.000 0.249 70 N C -0.279 175.352 175.510 0.201 0.000 1.048 70 N CA 0.833 53.965 53.050 0.137 0.000 0.714 70 N CB -0.663 37.897 38.487 0.122 0.000 0.959 70 N HN 0.540 nan 8.380 nan 0.000 0.544 71 S N -1.022 114.815 115.700 0.229 0.000 2.526 71 S HA 0.615 5.203 4.470 0.197 0.000 0.293 71 S C -0.599 174.132 174.600 0.219 0.000 1.092 71 S CA -0.909 57.461 58.200 0.283 0.000 0.980 71 S CB 2.333 65.762 63.200 0.382 0.000 1.048 71 S HN 0.335 nan 8.310 nan 0.000 0.483 72 Q N 1.870 121.746 119.800 0.127 0.000 2.307 72 Q HA 0.587 5.045 4.340 0.197 0.000 0.262 72 Q C -1.454 174.489 176.000 -0.095 0.000 0.961 72 Q CA -0.619 55.178 55.803 -0.011 0.000 0.882 72 Q CB 1.497 30.137 28.738 -0.164 0.000 1.264 72 Q HN 0.684 nan 8.270 nan 0.000 0.446 73 V N 6.182 126.019 119.914 -0.128 0.000 2.465 73 V HA 0.484 4.722 4.120 0.197 0.000 0.279 73 V C -0.023 175.992 176.094 -0.131 0.000 1.045 73 V CA -0.397 61.802 62.300 -0.169 0.000 0.938 73 V CB 0.952 32.616 31.823 -0.265 0.000 0.986 73 V HN 0.758 nan 8.190 nan 0.000 0.467 74 I N 3.667 124.162 120.570 -0.125 0.000 2.499 74 I HA 0.628 4.916 4.170 0.197 0.000 0.288 74 I C 0.588 176.419 176.117 -0.476 0.000 1.048 74 I CA -0.351 60.847 61.300 -0.170 0.000 1.062 74 I CB 2.072 40.028 38.000 -0.074 0.000 1.238 74 I HN 0.712 nan 8.210 nan 0.000 0.426 75 G N 3.905 112.278 108.800 -0.712 0.000 2.434 75 G HA2 0.854 4.932 3.960 0.197 0.000 0.330 75 G HA3 0.854 4.932 3.960 0.197 0.000 0.330 75 G C -1.206 173.279 174.900 -0.692 0.000 1.155 75 G CA -0.542 43.761 45.100 -1.329 0.000 0.917 75 G HN 0.800 nan 8.290 nan 0.000 0.493 76 A N -0.018 122.348 122.820 -0.756 0.000 2.547 76 A HA 0.874 5.312 4.320 0.197 0.000 0.297 76 A C -0.213 176.953 177.584 -0.697 0.000 1.056 76 A CA 0.089 51.757 52.037 -0.615 0.000 0.688 76 A CB 1.603 20.073 19.000 -0.883 0.000 1.282 76 A HN 2.051 nan 8.150 nan 0.000 0.400 77 S N -0.311 115.095 115.700 -0.491 0.000 2.671 77 S HA 0.568 5.156 4.470 0.197 0.000 0.277 77 S C 0.705 175.228 174.600 -0.128 0.000 1.165 77 S CA 0.088 58.012 58.200 -0.460 0.000 0.822 77 S CB 0.797 63.469 63.200 -0.879 0.000 1.150 77 S HN 2.019 nan 8.310 nan 0.000 0.479 78 V N -1.360 118.490 119.914 -0.107 0.000 3.305 78 V HA 0.178 4.416 4.120 0.197 0.000 0.269 78 V C 0.235 176.284 176.094 -0.074 0.000 1.157 78 V CA 0.718 62.978 62.300 -0.066 0.000 1.157 78 V CB -1.302 30.484 31.823 -0.063 0.000 0.772 78 V HN 0.718 nan 8.190 nan 0.000 0.498 79 D N 2.259 122.620 120.400 -0.064 0.000 2.344 79 D HA 0.244 5.002 4.640 0.197 0.000 0.244 79 D C 0.648 176.769 176.300 -0.298 0.000 1.134 79 D CA 0.839 54.773 54.000 -0.110 0.000 0.930 79 D CB 1.580 42.373 40.800 -0.012 0.000 1.175 79 D HN 0.610 nan 8.370 nan 0.000 0.437 80 S N 0.471 116.013 115.700 -0.264 0.000 2.584 80 S HA -0.038 4.549 4.470 0.197 0.000 0.270 80 S C 1.546 175.803 174.600 -0.572 0.000 1.346 80 S CA -0.410 57.590 58.200 -0.334 0.000 1.018 80 S CB 0.621 63.704 63.200 -0.194 0.000 0.899 80 S HN 0.594 nan 8.310 nan 0.000 0.542 81 H N 1.464 120.197 119.070 -0.562 0.000 2.421 81 H HA -0.121 4.552 4.556 0.195 0.000 0.298 81 H C 1.460 176.594 175.328 -0.324 0.000 1.087 81 H CA 1.568 57.300 56.048 -0.527 0.000 1.330 81 H CB -0.780 28.588 29.762 -0.657 0.000 1.388 81 H HN 0.694 nan 8.280 nan 0.000 0.526 82 F N 1.668 121.226 119.950 -0.653 0.000 2.095 82 F HA -0.164 4.481 4.527 0.197 0.000 0.298 82 F C 2.995 178.819 175.800 0.041 0.000 1.104 82 F CA 1.612 59.492 58.000 -0.200 0.000 1.232 82 F CB -0.234 38.593 39.000 -0.288 0.000 0.987 82 F HN 0.232 nan 8.300 nan 0.000 0.475 83 E N -0.502 119.795 120.200 0.161 0.000 2.077 83 E HA -0.234 4.234 4.350 0.197 0.000 0.193 83 E C 2.141 178.982 176.600 0.402 0.000 0.989 83 E CA 1.386 57.938 56.400 0.253 0.000 0.800 83 E CB -0.061 29.725 29.700 0.144 0.000 0.746 83 E HN 0.385 nan 8.360 nan 0.000 0.452 84 H N 0.115 119.342 119.070 0.262 0.000 2.319 84 H HA -0.180 4.493 4.556 0.195 0.000 0.297 84 H C 2.104 177.634 175.328 0.337 0.000 1.097 84 H CA 1.482 57.722 56.048 0.320 0.000 1.285 84 H CB -0.654 29.269 29.762 0.268 0.000 1.368 84 H HN 0.216 nan 8.280 nan 0.000 0.495 85 L N 1.363 122.871 121.223 0.475 0.000 2.056 85 L HA -0.110 4.348 4.340 0.197 0.000 0.207 85 L C 2.063 179.141 176.870 0.346 0.000 1.078 85 L CA 1.567 56.639 54.840 0.387 0.000 0.749 85 L CB -0.518 41.800 42.059 0.433 0.000 0.901 85 L HN 0.195 nan 8.230 nan 0.000 0.433 86 E N -1.438 119.008 120.200 0.411 0.000 2.097 86 E HA -0.303 4.165 4.350 0.197 0.000 0.196 86 E C 1.853 178.779 176.600 0.544 0.000 1.000 86 E CA 1.641 58.312 56.400 0.451 0.000 0.804 86 E CB -0.436 29.568 29.700 0.506 0.000 0.740 86 E HN 0.625 nan 8.360 nan 0.000 0.454 87 W N 1.066 122.475 121.300 0.181 0.000 2.381 87 W HA -0.138 4.635 4.660 0.187 0.000 0.301 87 W C 2.126 178.571 176.519 -0.122 0.000 1.205 87 W CA 0.682 57.845 57.345 -0.303 0.000 1.285 87 W CB -0.685 28.430 29.460 -0.575 0.000 1.133 87 W HN -0.176 nan 8.180 nan 0.000 0.521 88 V N 1.541 121.521 119.914 0.109 0.000 2.324 88 V HA -0.347 3.891 4.120 0.197 0.000 0.250 88 V C 1.724 177.828 176.094 0.017 0.000 1.060 88 V CA 2.238 64.533 62.300 -0.008 0.000 1.042 88 V CB -0.915 30.942 31.823 0.056 0.000 0.650 88 V HN 0.147 nan 8.190 nan 0.000 0.450 89 N N -0.330 118.434 118.700 0.106 0.000 2.434 89 N HA 0.014 4.872 4.740 0.197 0.000 0.196 89 N C 0.312 175.895 175.510 0.121 0.000 1.183 89 N CA 0.260 53.372 53.050 0.103 0.000 0.849 89 N CB 0.167 38.732 38.487 0.129 0.000 0.992 89 N HN 0.442 nan 8.380 nan 0.000 0.460 90 T N 2.134 116.764 114.554 0.128 0.000 2.771 90 T HA 0.346 4.814 4.350 0.197 0.000 0.281 90 T C -2.501 172.232 174.700 0.054 0.000 0.982 90 T CA -1.465 60.728 62.100 0.156 0.000 0.978 90 T CB 2.252 71.311 68.868 0.319 0.000 0.930 90 T HN -0.085 nan 8.240 nan 0.000 0.447 91 P HA 0.121 nan 4.420 nan 0.000 0.267 91 P C 0.720 178.018 177.300 -0.004 0.000 1.200 91 P CA -0.212 62.898 63.100 0.015 0.000 0.772 91 P CB 0.691 32.410 31.700 0.031 0.000 0.855 92 K N 2.333 122.711 120.400 -0.036 0.000 2.147 92 K HA -0.185 4.253 4.320 0.197 0.000 0.205 92 K C 1.706 178.303 176.600 -0.006 0.000 1.049 92 K CA 1.538 57.795 56.287 -0.050 0.000 0.936 92 K CB -0.158 32.303 32.500 -0.065 0.000 0.722 92 K HN 0.546 nan 8.250 nan 0.000 0.446 93 K N 0.734 121.140 120.400 0.010 0.000 2.362 93 K HA -0.150 4.288 4.320 0.197 0.000 0.200 93 K C 1.157 177.785 176.600 0.048 0.000 1.046 93 K CA 1.234 57.537 56.287 0.026 0.000 0.952 93 K CB 0.076 32.590 32.500 0.024 0.000 0.753 93 K HN 0.115 nan 8.250 nan 0.000 0.466 94 Q N 0.299 120.134 119.800 0.060 0.000 2.201 94 Q HA 0.162 4.620 4.340 0.197 0.000 0.217 94 Q C 0.030 176.103 176.000 0.122 0.000 0.860 94 Q CA 0.151 56.010 55.803 0.092 0.000 0.984 94 Q CB 1.003 29.806 28.738 0.107 0.000 1.095 94 Q HN 0.617 nan 8.270 nan 0.000 0.477 95 G N 0.167 109.023 108.800 0.094 0.000 2.160 95 G HA2 -0.256 3.822 3.960 0.197 0.000 0.251 95 G HA3 -0.256 3.822 3.960 0.197 0.000 0.251 95 G C 0.334 175.322 174.900 0.147 0.000 1.008 95 G CA -0.103 45.069 45.100 0.119 0.000 0.724 95 G HN 0.516 nan 8.290 nan 0.000 0.514 96 G N -1.483 107.333 108.800 0.028 0.000 2.547 96 G HA2 0.606 4.683 3.960 0.197 0.000 0.291 96 G HA3 0.606 4.683 3.960 0.197 0.000 0.291 96 G C 1.111 175.705 174.900 -0.509 0.000 1.211 96 G CA -0.370 44.627 45.100 -0.172 0.000 0.950 96 G HN 0.362 nan 8.290 nan 0.000 0.504 97 L N 0.346 121.063 121.223 -0.844 0.000 2.162 97 L HA 0.223 4.681 4.340 0.197 0.000 0.205 97 L C 1.859 178.503 176.870 -0.376 0.000 1.086 97 L CA 1.119 55.501 54.840 -0.763 0.000 0.778 97 L CB -0.737 40.780 42.059 -0.903 0.000 0.928 97 L HN 0.981 nan 8.230 nan 0.000 0.446 98 G N -0.116 108.532 108.800 -0.253 0.000 2.750 98 G HA2 -0.223 3.855 3.960 0.197 0.000 0.228 98 G HA3 -0.223 3.855 3.960 0.197 0.000 0.228 98 G C -2.654 172.175 174.900 -0.118 0.000 1.367 98 G CA -0.873 44.145 45.100 -0.138 0.000 0.871 98 G HN 0.082 nan 8.290 nan 0.000 0.560 99 P HA 0.428 nan 4.420 nan 0.000 0.271 99 P C 0.029 177.295 177.300 -0.058 0.000 1.216 99 P CA 0.034 63.104 63.100 -0.050 0.000 0.776 99 P CB 0.609 32.292 31.700 -0.029 0.000 0.881 100 M N 2.832 122.406 119.600 -0.044 0.000 2.436 100 M HA 0.255 4.853 4.480 0.197 0.000 0.331 100 M C 0.718 177.014 176.300 -0.007 0.000 1.135 100 M CA -0.371 54.906 55.300 -0.039 0.000 0.987 100 M CB 1.712 34.283 32.600 -0.047 0.000 1.687 100 M HN 0.223 nan 8.290 nan 0.000 0.445 101 N N 1.952 120.657 118.700 0.008 0.000 2.280 101 N HA 0.247 5.105 4.740 0.197 0.000 0.192 101 N C -0.155 175.377 175.510 0.037 0.000 1.109 101 N CA 0.244 53.310 53.050 0.028 0.000 0.855 101 N CB 0.695 39.207 38.487 0.041 0.000 0.974 101 N HN 0.662 nan 8.380 nan 0.000 0.482 102 I N -2.699 117.886 120.570 0.025 0.000 2.730 102 I HA 0.636 4.924 4.170 0.197 0.000 0.298 102 I C -2.930 173.189 176.117 0.004 0.000 1.089 102 I CA -2.565 58.746 61.300 0.017 0.000 1.041 102 I CB 2.564 40.581 38.000 0.029 0.000 1.235 102 I HN -0.325 nan 8.210 nan 0.000 0.423 103 P HA 0.386 nan 4.420 nan 0.000 0.275 103 P C -1.168 176.112 177.300 -0.033 0.000 1.228 103 P CA -0.180 62.930 63.100 0.015 0.000 0.786 103 P CB 0.876 32.602 31.700 0.045 0.000 0.927 104 L N 2.283 123.508 121.223 0.004 0.000 2.342 104 L HA 0.343 4.801 4.340 0.197 0.000 0.276 104 L C -0.106 176.818 176.870 0.090 0.000 0.997 104 L CA -1.054 53.751 54.840 -0.058 0.000 0.838 104 L CB 1.719 43.682 42.059 -0.161 0.000 1.224 104 L HN 0.069 nan 8.230 nan 0.000 0.416 105 V N 1.984 121.902 119.914 0.005 0.000 2.686 105 V HA 0.125 4.363 4.120 0.197 0.000 0.295 105 V C 0.591 176.785 176.094 0.167 0.000 1.055 105 V CA 0.077 62.394 62.300 0.028 0.000 1.050 105 V CB 1.703 33.432 31.823 -0.158 0.000 0.984 105 V HN 0.780 nan 8.190 nan 0.000 0.482 106 S N 2.513 118.263 115.700 0.084 0.000 2.442 106 S HA 0.329 4.917 4.470 0.197 0.000 0.297 106 S C -0.307 174.261 174.600 -0.053 0.000 1.131 106 S CA -0.595 57.598 58.200 -0.011 0.000 1.092 106 S CB 0.755 63.883 63.200 -0.120 0.000 0.998 106 S HN 0.858 nan 8.310 nan 0.000 0.478 107 D N 5.005 125.373 120.400 -0.052 0.000 2.943 107 D HA 0.373 5.131 4.640 0.197 0.000 0.347 107 D C -1.478 174.805 176.300 -0.030 0.000 1.305 107 D CA -1.919 52.058 54.000 -0.038 0.000 0.870 107 D CB 0.899 41.693 40.800 -0.011 0.000 1.081 107 D HN 0.333 nan 8.370 nan 0.000 0.492 108 P HA -0.105 nan 4.420 nan 0.000 0.221 108 P C 0.920 178.207 177.300 -0.022 0.000 1.150 108 P CA 0.643 63.720 63.100 -0.038 0.000 0.800 108 P CB 0.351 32.026 31.700 -0.041 0.000 0.787 109 K N -0.559 119.835 120.400 -0.010 0.000 2.525 109 K HA 0.043 4.481 4.320 0.197 0.000 0.192 109 K C 0.505 177.106 176.600 0.002 0.000 1.029 109 K CA -0.004 56.282 56.287 -0.002 0.000 1.029 109 K CB -0.108 32.397 32.500 0.007 0.000 0.814 109 K HN -0.183 nan 8.250 nan 0.000 0.503 110 R N -1.083 119.419 120.500 0.002 0.000 4.016 110 R HA -0.178 4.280 4.340 0.197 0.000 0.385 110 R C 1.373 177.690 176.300 0.028 0.000 1.158 110 R CA 1.531 57.635 56.100 0.007 0.000 1.117 110 R CB -3.031 27.261 30.300 -0.013 0.000 1.635 110 R HN 0.514 nan 8.270 nan 0.000 0.560 111 T N -2.916 111.663 114.554 0.042 0.000 2.904 111 T HA 0.053 4.521 4.350 0.197 0.000 0.267 111 T C 1.772 176.540 174.700 0.114 0.000 1.059 111 T CA 1.280 63.416 62.100 0.060 0.000 1.137 111 T CB -0.110 68.790 68.868 0.054 0.000 0.879 111 T HN 0.335 nan 8.240 nan 0.000 0.467 112 I N 1.968 122.629 120.570 0.152 0.000 2.202 112 I HA -0.029 4.259 4.170 0.197 0.000 0.242 112 I C 3.258 179.599 176.117 0.374 0.000 1.091 112 I CA 1.088 62.561 61.300 0.289 0.000 1.368 112 I CB -0.734 37.372 38.000 0.177 0.000 1.058 112 I HN 0.301 nan 8.210 nan 0.000 0.410 113 A N 0.508 123.461 122.820 0.221 0.000 1.917 113 A HA -0.292 4.146 4.320 0.197 0.000 0.219 113 A C 2.277 179.826 177.584 -0.058 0.000 1.182 113 A CA 1.881 53.849 52.037 -0.114 0.000 0.633 113 A CB -0.744 18.161 19.000 -0.159 0.000 0.819 113 A HN 0.498 nan 8.150 nan 0.000 0.448 114 Q N -0.724 119.085 119.800 0.015 0.000 2.020 114 Q HA -0.200 4.258 4.340 0.197 0.000 0.202 114 Q C 1.720 177.732 176.000 0.020 0.000 0.982 114 Q CA 1.474 57.285 55.803 0.013 0.000 0.838 114 Q CB -0.282 28.465 28.738 0.016 0.000 0.899 114 Q HN 0.573 nan 8.270 nan 0.000 0.423 115 D N -0.312 120.122 120.400 0.056 0.000 2.158 115 D HA -0.161 4.596 4.640 0.197 0.000 0.197 115 D C 1.084 177.296 176.300 -0.146 0.000 0.995 115 D CA 1.276 55.269 54.000 -0.011 0.000 0.846 115 D CB -0.023 40.813 40.800 0.060 0.000 0.941 115 D HN 0.309 nan 8.370 nan 0.000 0.456 116 Y N -0.471 119.787 120.300 -0.071 0.000 2.466 116 Y HA 0.256 4.916 4.550 0.183 0.000 0.272 116 Y C 1.676 177.518 175.900 -0.096 0.000 1.169 116 Y CA 0.307 58.281 58.100 -0.212 0.000 1.285 116 Y CB 0.454 38.702 38.460 -0.355 0.000 1.078 116 Y HN -0.017 nan 8.280 nan 0.000 0.523 117 G N 0.707 109.522 108.800 0.026 0.000 2.225 117 G HA2 -0.297 3.781 3.960 0.197 0.000 0.267 117 G HA3 -0.297 3.781 3.960 0.197 0.000 0.267 117 G C 0.595 175.541 174.900 0.077 0.000 1.024 117 G CA 0.754 45.883 45.100 0.049 0.000 0.784 117 G HN 0.597 nan 8.290 nan 0.000 0.507 118 V N -2.867 117.049 119.914 0.003 0.000 3.176 118 V HA 0.556 4.794 4.120 0.197 0.000 0.332 118 V C 0.972 177.081 176.094 0.025 0.000 1.414 118 V CA -0.548 61.772 62.300 0.035 0.000 1.133 118 V CB 0.579 32.306 31.823 -0.160 0.000 1.088 118 V HN 0.364 nan 8.190 nan 0.000 0.473 119 L N 2.497 123.714 121.223 -0.010 0.000 2.361 119 L HA 0.386 4.844 4.340 0.197 0.000 0.278 119 L C 0.440 177.298 176.870 -0.021 0.000 1.113 119 L CA 0.105 54.911 54.840 -0.056 0.000 0.849 119 L CB 1.260 43.292 42.059 -0.044 0.000 1.155 119 L HN 0.361 nan 8.230 nan 0.000 0.452 120 K N 4.172 124.434 120.400 -0.229 0.000 2.219 120 K HA 0.229 4.667 4.320 0.197 0.000 0.280 120 K C 0.878 177.395 176.600 -0.139 0.000 1.104 120 K CA -0.039 56.075 56.287 -0.287 0.000 0.925 120 K CB 0.965 33.011 32.500 -0.756 0.000 1.261 120 K HN 0.791 nan 8.250 nan 0.000 0.445 121 A N 4.045 126.839 122.820 -0.044 0.000 1.969 121 A HA -0.185 4.253 4.320 0.197 0.000 0.218 121 A C 1.566 179.129 177.584 -0.035 0.000 1.169 121 A CA 1.711 53.729 52.037 -0.031 0.000 0.635 121 A CB -0.253 18.746 19.000 -0.003 0.000 0.810 121 A HN 0.947 nan 8.150 nan 0.000 0.445 122 D N 0.234 120.615 120.400 -0.031 0.000 2.097 122 D HA -0.216 4.542 4.640 0.197 0.000 0.195 122 D C 1.333 177.607 176.300 -0.043 0.000 0.989 122 D CA 1.569 55.553 54.000 -0.028 0.000 0.827 122 D CB -0.653 40.138 40.800 -0.016 0.000 0.966 122 D HN 0.643 nan 8.370 nan 0.000 0.456 123 E N 0.014 120.171 120.200 -0.072 0.000 2.442 123 E HA 0.173 4.641 4.350 0.197 0.000 0.195 123 E C 1.194 177.746 176.600 -0.080 0.000 1.030 123 E CA 0.367 56.720 56.400 -0.078 0.000 0.869 123 E CB 0.221 29.858 29.700 -0.105 0.000 0.857 123 E HN 0.484 nan 8.360 nan 0.000 0.505 124 G N 2.811 111.560 108.800 -0.085 0.000 2.249 124 G HA2 -0.280 3.798 3.960 0.197 0.000 0.273 124 G HA3 -0.280 3.798 3.960 0.197 0.000 0.273 124 G C 0.282 175.125 174.900 -0.094 0.000 1.036 124 G CA 0.992 46.046 45.100 -0.076 0.000 0.824 124 G HN 0.423 nan 8.290 nan 0.000 0.504 125 I N -2.974 117.514 120.570 -0.137 0.000 3.002 125 I HA 0.878 5.166 4.170 0.197 0.000 0.310 125 I C 0.283 176.272 176.117 -0.213 0.000 1.087 125 I CA -0.778 60.432 61.300 -0.149 0.000 1.017 125 I CB 2.195 40.112 38.000 -0.138 0.000 1.226 125 I HN 0.292 nan 8.210 nan 0.000 0.443 126 S N 2.035 117.628 115.700 -0.177 0.000 2.585 126 S HA 0.575 5.163 4.470 0.197 0.000 0.277 126 S C -0.416 174.078 174.600 -0.177 0.000 1.241 126 S CA -0.567 57.518 58.200 -0.192 0.000 1.041 126 S CB 0.838 63.947 63.200 -0.152 0.000 0.987 126 S HN 0.470 nan 8.310 nan 0.000 0.512 127 F N 1.022 120.931 119.950 -0.068 0.000 2.472 127 F HA 0.300 4.825 4.527 -0.003 0.000 0.312 127 F C 1.756 177.575 175.800 0.032 0.000 1.256 127 F CA -0.524 57.469 58.000 -0.011 0.000 1.275 127 F CB 0.575 39.564 39.000 -0.019 0.000 1.228 127 F HN 0.467 nan 8.300 nan 0.000 0.567 128 R N 1.125 121.810 120.500 0.309 0.000 3.688 128 R HA 0.168 4.626 4.340 0.197 0.000 0.194 128 R C 0.063 176.461 176.300 0.164 0.000 1.677 128 R CA -0.272 55.968 56.100 0.234 0.000 1.351 128 R CB -0.808 29.609 30.300 0.194 0.000 1.338 128 R HN 0.672 nan 8.270 nan 0.000 0.731 129 G N 1.453 110.368 108.800 0.193 0.000 2.400 129 G HA2 0.495 4.573 3.960 0.197 0.000 0.301 129 G HA3 0.495 4.573 3.960 0.197 0.000 0.301 129 G C -1.048 173.885 174.900 0.056 0.000 1.154 129 G CA -0.523 44.616 45.100 0.065 0.000 0.852 129 G HN 0.380 nan 8.290 nan 0.000 0.511 130 L N 0.960 121.977 121.223 -0.343 0.000 2.431 130 L HA 0.800 5.258 4.340 0.197 0.000 0.266 130 L C -1.711 174.848 176.870 -0.518 0.000 0.978 130 L CA -0.930 53.793 54.840 -0.194 0.000 0.822 130 L CB 1.799 43.814 42.059 -0.073 0.000 1.310 130 L HN 0.438 nan 8.230 nan 0.000 0.409 131 F N 5.052 125.109 119.950 0.178 0.000 2.547 131 F HA 0.549 5.188 4.527 0.187 0.000 0.316 131 F C -0.276 175.649 175.800 0.207 0.000 1.121 131 F CA -0.501 57.641 58.000 0.237 0.000 0.911 131 F CB 1.896 41.122 39.000 0.377 0.000 1.179 131 F HN 0.160 nan 8.300 nan 0.000 0.443 132 I N 4.856 125.606 120.570 0.299 0.000 2.339 132 I HA 0.448 4.736 4.170 0.197 0.000 0.290 132 I C -0.721 175.462 176.117 0.111 0.000 0.994 132 I CA -0.444 60.989 61.300 0.223 0.000 1.191 132 I CB 1.269 39.400 38.000 0.218 0.000 1.343 132 I HN 0.442 nan 8.210 nan 0.000 0.458 133 I N 5.627 126.235 120.570 0.064 0.000 2.436 133 I HA 0.230 4.518 4.170 0.197 0.000 0.289 133 I C -0.229 175.641 176.117 -0.412 0.000 1.010 133 I CA -0.703 60.549 61.300 -0.081 0.000 1.098 133 I CB 1.665 39.672 38.000 0.012 0.000 1.266 133 I HN 0.564 nan 8.210 nan 0.000 0.434 134 D N 4.201 124.244 120.400 -0.596 0.000 2.414 134 D HA -0.010 4.748 4.640 0.197 0.000 0.251 134 D C 0.813 176.726 176.300 -0.645 0.000 1.252 134 D CA -0.388 52.905 54.000 -1.178 0.000 0.999 134 D CB 0.538 40.892 40.800 -0.744 0.000 1.093 134 D HN 0.640 nan 8.370 nan 0.000 0.515 135 D N -0.621 119.485 120.400 -0.491 0.000 2.351 135 D HA -0.189 4.569 4.640 0.197 0.000 0.216 135 D C 0.764 177.015 176.300 -0.081 0.000 0.968 135 D CA 0.752 54.678 54.000 -0.123 0.000 0.899 135 D CB -0.138 40.698 40.800 0.060 0.000 0.907 135 D HN 0.447 nan 8.370 nan 0.000 0.514 136 K N -0.418 119.917 120.400 -0.108 0.000 2.374 136 K HA 0.232 4.670 4.320 0.197 0.000 0.196 136 K C 1.129 177.682 176.600 -0.079 0.000 1.023 136 K CA 0.460 56.706 56.287 -0.069 0.000 1.103 136 K CB 0.760 33.231 32.500 -0.047 0.000 0.848 136 K HN 0.265 nan 8.250 nan 0.000 0.528 137 G N 1.715 110.450 108.800 -0.109 0.000 2.157 137 G HA2 -0.191 3.887 3.960 0.197 0.000 0.248 137 G HA3 -0.191 3.887 3.960 0.197 0.000 0.248 137 G C 0.068 174.924 174.900 -0.073 0.000 0.979 137 G CA -0.399 44.649 45.100 -0.086 0.000 0.650 137 G HN 0.137 nan 8.290 nan 0.000 0.529 138 I N 1.049 121.562 120.570 -0.095 0.000 2.365 138 I HA 0.386 4.674 4.170 0.197 0.000 0.291 138 I C 0.779 176.857 176.117 -0.066 0.000 1.004 138 I CA -1.200 60.061 61.300 -0.066 0.000 1.311 138 I CB 1.194 39.153 38.000 -0.069 0.000 1.401 138 I HN 0.110 nan 8.210 nan 0.000 0.491 139 L N 8.524 129.749 121.223 0.003 0.000 2.477 139 L HA 0.120 4.578 4.340 0.197 0.000 0.272 139 L C 1.185 178.048 176.870 -0.013 0.000 1.157 139 L CA 0.706 55.574 54.840 0.046 0.000 0.889 139 L CB 0.028 42.164 42.059 0.127 0.000 1.158 139 L HN 0.465 nan 8.230 nan 0.000 0.473 140 R N 2.376 122.808 120.500 -0.113 0.000 2.287 140 R HA 0.305 4.763 4.340 0.197 0.000 0.197 140 R C -0.178 175.993 176.300 -0.214 0.000 0.900 140 R CA 0.169 56.069 56.100 -0.335 0.000 1.052 140 R CB 0.174 29.927 30.300 -0.910 0.000 1.117 140 R HN 0.623 nan 8.270 nan 0.000 0.568 141 Q N 0.501 120.289 119.800 -0.020 0.000 2.295 141 Q HA 0.435 4.893 4.340 0.197 0.000 0.268 141 Q C -1.559 174.536 176.000 0.159 0.000 1.010 141 Q CA -0.383 55.503 55.803 0.139 0.000 0.856 141 Q CB 2.480 31.356 28.738 0.231 0.000 1.349 141 Q HN 0.064 nan 8.270 nan 0.000 0.412 142 I N 2.084 122.723 120.570 0.115 0.000 2.406 142 I HA 0.442 4.730 4.170 0.197 0.000 0.290 142 I C -0.438 175.616 176.117 -0.104 0.000 0.999 142 I CA -0.439 60.848 61.300 -0.021 0.000 1.124 142 I CB 2.334 40.407 38.000 0.121 0.000 1.289 142 I HN 0.378 nan 8.210 nan 0.000 0.441 143 T N 5.560 119.944 114.554 -0.283 0.000 2.881 143 T HA 0.525 4.993 4.350 0.197 0.000 0.291 143 T C -0.631 173.935 174.700 -0.222 0.000 0.990 143 T CA -0.488 61.511 62.100 -0.169 0.000 0.976 143 T CB 1.697 70.510 68.868 -0.092 0.000 0.970 143 T HN 0.182 nan 8.240 nan 0.000 0.438 144 V N 4.159 123.995 119.914 -0.130 0.000 2.482 144 V HA 0.512 4.750 4.120 0.197 0.000 0.295 144 V C -0.672 175.376 176.094 -0.077 0.000 1.026 144 V CA -1.120 61.120 62.300 -0.100 0.000 0.856 144 V CB 1.775 33.536 31.823 -0.104 0.000 1.001 144 V HN 0.725 nan 8.190 nan 0.000 0.424 145 N N 2.301 120.990 118.700 -0.018 0.000 2.443 145 N HA 0.357 5.215 4.740 0.197 0.000 0.295 145 N C -0.418 175.115 175.510 0.037 0.000 1.076 145 N CA -0.582 52.470 53.050 0.003 0.000 0.919 145 N CB 1.301 39.817 38.487 0.048 0.000 1.176 145 N HN 0.749 nan 8.380 nan 0.000 0.487 146 D N 0.593 120.995 120.400 0.004 0.000 2.406 146 D HA -0.021 4.737 4.640 0.197 0.000 0.234 146 D C 1.404 177.827 176.300 0.204 0.000 1.196 146 D CA 0.076 54.148 54.000 0.121 0.000 0.881 146 D CB 0.774 41.611 40.800 0.062 0.000 1.205 146 D HN 0.381 nan 8.370 nan 0.000 0.453 147 L N 2.502 123.886 121.223 0.268 0.000 2.081 147 L HA -0.120 4.338 4.340 0.197 0.000 0.212 147 L C -0.432 176.519 176.870 0.136 0.000 1.080 147 L CA 0.885 55.840 54.840 0.192 0.000 0.754 147 L CB -1.500 40.644 42.059 0.142 0.000 0.893 147 L HN 0.548 nan 8.230 nan 0.000 0.433 148 P HA 0.011 nan 4.420 nan 0.000 0.237 148 P C 0.131 177.476 177.300 0.076 0.000 1.178 148 P CA 0.819 63.971 63.100 0.087 0.000 0.766 148 P CB 0.279 32.021 31.700 0.071 0.000 0.876 149 V N 0.237 120.197 119.914 0.078 0.000 2.487 149 V HA 0.591 4.829 4.120 0.197 0.000 0.298 149 V C 0.880 177.015 176.094 0.068 0.000 1.028 149 V CA -0.743 61.593 62.300 0.061 0.000 0.860 149 V CB 1.566 33.416 31.823 0.045 0.000 0.991 149 V HN 0.045 nan 8.190 nan 0.000 0.427 150 G N 3.854 112.689 108.800 0.059 0.000 2.580 150 G HA2 0.564 4.642 3.960 0.197 0.000 0.278 150 G HA3 0.564 4.642 3.960 0.197 0.000 0.278 150 G C -0.343 174.591 174.900 0.057 0.000 1.212 150 G CA -0.607 44.531 45.100 0.063 0.000 0.939 150 G HN 0.639 nan 8.290 nan 0.000 0.513 151 R N -0.850 119.696 120.500 0.076 0.000 2.573 151 R HA 0.525 4.983 4.340 0.197 0.000 0.272 151 R C -0.051 176.298 176.300 0.081 0.000 1.009 151 R CA -0.425 55.735 56.100 0.100 0.000 1.059 151 R CB 1.618 32.001 30.300 0.138 0.000 1.112 151 R HN 0.480 nan 8.270 nan 0.000 0.517 152 S N 0.668 116.406 115.700 0.064 0.000 2.429 152 S HA 0.144 4.732 4.470 0.197 0.000 0.302 152 S C 1.118 175.677 174.600 -0.069 0.000 1.115 152 S CA -0.809 57.374 58.200 -0.027 0.000 1.095 152 S CB 1.277 64.468 63.200 -0.015 0.000 0.987 152 S HN 0.405 nan 8.310 nan 0.000 0.474 153 V N 4.678 124.396 119.914 -0.327 0.000 2.343 153 V HA -0.116 4.122 4.120 0.197 0.000 0.247 153 V C 2.041 178.051 176.094 -0.140 0.000 1.051 153 V CA 2.084 64.129 62.300 -0.425 0.000 1.036 153 V CB -0.696 30.771 31.823 -0.592 0.000 0.654 153 V HN 0.792 nan 8.190 nan 0.000 0.451 154 D N -0.242 120.077 120.400 -0.136 0.000 2.104 154 D HA -0.209 4.549 4.640 0.197 0.000 0.194 154 D C 2.186 178.458 176.300 -0.046 0.000 0.994 154 D CA 1.705 55.646 54.000 -0.099 0.000 0.830 154 D CB -0.235 40.514 40.800 -0.086 0.000 0.959 154 D HN 0.516 nan 8.370 nan 0.000 0.452 155 E N 0.093 120.287 120.200 -0.010 0.000 2.085 155 E HA -0.144 4.324 4.350 0.197 0.000 0.194 155 E C 1.876 178.530 176.600 0.090 0.000 0.994 155 E CA 1.751 58.169 56.400 0.031 0.000 0.801 155 E CB -0.382 29.343 29.700 0.040 0.000 0.743 155 E HN 0.160 nan 8.360 nan 0.000 0.453 156 T N 0.676 115.328 114.554 0.163 0.000 2.746 156 T HA -0.095 4.373 4.350 0.197 0.000 0.267 156 T C 1.845 176.699 174.700 0.257 0.000 1.039 156 T CA 1.351 63.629 62.100 0.298 0.000 1.142 156 T CB -0.242 68.953 68.868 0.546 0.000 0.866 156 T HN 0.124 nan 8.240 nan 0.000 0.444 157 L N 0.411 121.686 121.223 0.087 0.000 2.093 157 L HA -0.007 4.451 4.340 0.197 0.000 0.208 157 L C 2.877 179.726 176.870 -0.035 0.000 1.085 157 L CA 1.057 55.843 54.840 -0.091 0.000 0.755 157 L CB -0.485 41.386 42.059 -0.312 0.000 0.904 157 L HN 0.150 nan 8.230 nan 0.000 0.435 158 R N 0.737 121.224 120.500 -0.021 0.000 2.094 158 R HA -0.212 4.246 4.340 0.197 0.000 0.239 158 R C 2.327 178.622 176.300 -0.008 0.000 1.137 158 R CA 1.771 57.854 56.100 -0.028 0.000 0.943 158 R CB -0.365 29.916 30.300 -0.032 0.000 0.850 158 R HN 0.292 nan 8.270 nan 0.000 0.433 159 L N 0.116 121.377 121.223 0.063 0.000 2.017 159 L HA -0.190 4.268 4.340 0.197 0.000 0.208 159 L C 2.566 179.591 176.870 0.258 0.000 1.073 159 L CA 1.144 56.059 54.840 0.125 0.000 0.745 159 L CB -0.480 41.754 42.059 0.291 0.000 0.894 159 L HN 0.087 nan 8.230 nan 0.000 0.432 160 V N -0.175 119.897 119.914 0.264 0.000 2.255 160 V HA -0.340 3.898 4.120 0.197 0.000 0.247 160 V C 2.511 178.613 176.094 0.013 0.000 1.051 160 V CA 2.032 64.443 62.300 0.184 0.000 1.018 160 V CB -0.745 31.169 31.823 0.151 0.000 0.641 160 V HN 0.543 nan 8.190 nan 0.000 0.445 161 Q N 0.093 119.891 119.800 -0.004 0.000 2.124 161 Q HA -0.156 4.302 4.340 0.197 0.000 0.202 161 Q C 2.389 178.407 176.000 0.029 0.000 0.977 161 Q CA 1.704 57.499 55.803 -0.014 0.000 0.850 161 Q CB -0.477 28.247 28.738 -0.024 0.000 0.901 161 Q HN 0.667 nan 8.270 nan 0.000 0.429 162 A N 0.731 123.533 122.820 -0.031 0.000 1.898 162 A HA -0.140 4.298 4.320 0.197 0.000 0.216 162 A C 1.834 179.391 177.584 -0.044 0.000 1.181 162 A CA 1.060 53.035 52.037 -0.105 0.000 0.620 162 A CB -0.778 18.060 19.000 -0.270 0.000 0.819 162 A HN 0.312 nan 8.150 nan 0.000 0.442 163 F N 0.068 120.079 119.950 0.102 0.000 2.102 163 F HA -0.218 4.425 4.527 0.193 0.000 0.298 163 F C 2.837 178.726 175.800 0.148 0.000 1.105 163 F CA 1.782 59.879 58.000 0.162 0.000 1.239 163 F CB -0.361 38.794 39.000 0.258 0.000 0.991 163 F HN 0.256 nan 8.300 nan 0.000 0.474 164 Q N -0.579 119.320 119.800 0.166 0.000 2.124 164 Q HA -0.221 4.237 4.340 0.197 0.000 0.202 164 Q C 2.107 178.184 176.000 0.128 0.000 0.977 164 Q CA 1.686 57.525 55.803 0.060 0.000 0.850 164 Q CB -0.476 28.185 28.738 -0.129 0.000 0.901 164 Q HN 0.471 nan 8.270 nan 0.000 0.429 165 F N 1.225 121.194 119.950 0.032 0.000 2.069 165 F HA -0.272 4.373 4.527 0.196 0.000 0.298 165 F C 2.197 178.089 175.800 0.153 0.000 1.113 165 F CA 1.874 59.911 58.000 0.061 0.000 1.214 165 F CB -0.217 38.816 39.000 0.054 0.000 0.978 165 F HN -0.062 nan 8.300 nan 0.000 0.474 166 T N -0.157 114.657 114.554 0.434 0.000 2.904 166 T HA -0.145 4.323 4.350 0.197 0.000 0.267 166 T C 1.361 176.189 174.700 0.214 0.000 1.059 166 T CA 1.329 63.634 62.100 0.341 0.000 1.137 166 T CB -0.383 68.667 68.868 0.304 0.000 0.879 166 T HN 0.249 nan 8.240 nan 0.000 0.467 167 D N 1.513 122.038 120.400 0.208 0.000 2.104 167 D HA -0.064 4.694 4.640 0.197 0.000 0.194 167 D C 2.142 178.482 176.300 0.067 0.000 0.994 167 D CA 1.144 55.243 54.000 0.165 0.000 0.830 167 D CB -0.159 40.775 40.800 0.225 0.000 0.959 167 D HN 0.351 nan 8.370 nan 0.000 0.452 168 K N -0.314 120.072 120.400 -0.023 0.000 2.147 168 K HA -0.100 4.338 4.320 0.197 0.000 0.205 168 K C 1.877 178.347 176.600 -0.218 0.000 1.049 168 K CA 0.756 56.952 56.287 -0.152 0.000 0.936 168 K CB -0.081 32.255 32.500 -0.273 0.000 0.722 168 K HN 0.318 nan 8.250 nan 0.000 0.446 169 H N -0.721 118.267 119.070 -0.135 0.000 2.563 169 H HA 0.013 4.686 4.556 0.196 0.000 0.272 169 H C 1.791 177.100 175.328 -0.032 0.000 1.005 169 H CA 0.946 56.928 56.048 -0.110 0.000 1.171 169 H CB 0.178 29.865 29.762 -0.126 0.000 1.351 169 H HN 0.325 nan 8.280 nan 0.000 0.602 170 G N 0.249 109.099 108.800 0.083 0.000 2.880 170 G HA2 -0.073 4.005 3.960 0.197 0.000 0.209 170 G HA3 -0.073 4.005 3.960 0.197 0.000 0.209 170 G C 0.475 175.398 174.900 0.038 0.000 1.157 170 G CA -0.256 44.884 45.100 0.067 0.000 0.779 170 G HN 0.305 nan 8.290 nan 0.000 0.539 171 E N 1.227 121.434 120.200 0.012 0.000 1.814 171 E HA 0.306 4.774 4.350 0.197 0.000 0.264 171 E C -0.352 176.252 176.600 0.005 0.000 1.179 171 E CA -0.225 56.175 56.400 0.001 0.000 0.972 171 E CB 0.785 30.470 29.700 -0.024 0.000 1.077 171 E HN 0.255 nan 8.360 nan 0.000 0.417 172 V N -0.881 119.045 119.914 0.020 0.000 3.078 172 V HA 0.747 4.985 4.120 0.197 0.000 0.311 172 V C -0.223 175.886 176.094 0.024 0.000 1.138 172 V CA -0.961 61.354 62.300 0.025 0.000 1.007 172 V CB 2.148 33.994 31.823 0.038 0.000 1.045 172 V HN 0.397 nan 8.190 nan 0.000 0.432 173 S N 0.826 116.541 115.700 0.026 0.000 2.667 173 S HA 0.827 5.414 4.470 0.197 0.000 0.292 173 S C -2.758 171.864 174.600 0.035 0.000 1.126 173 S CA -1.155 57.062 58.200 0.027 0.000 0.881 173 S CB 1.023 64.236 63.200 0.022 0.000 1.132 173 S HN 1.039 nan 8.310 nan 0.000 0.492 174 P HA 0.326 nan 4.420 nan 0.000 0.269 174 P C 0.835 178.173 177.300 0.063 0.000 1.215 174 P CA -0.388 62.741 63.100 0.049 0.000 0.780 174 P CB 0.438 32.164 31.700 0.042 0.000 0.898 175 A N 2.231 125.104 122.820 0.089 0.000 1.902 175 A HA 0.107 4.545 4.320 0.197 0.000 0.217 175 A C 1.713 179.382 177.584 0.142 0.000 1.181 175 A CA 1.740 53.851 52.037 0.123 0.000 0.623 175 A CB -1.549 17.567 19.000 0.192 0.000 0.818 175 A HN 0.963 nan 8.150 nan 0.000 0.443 176 G N -3.431 105.445 108.800 0.127 0.000 2.198 176 G HA2 -0.277 3.801 3.960 0.197 0.000 0.260 176 G HA3 -0.277 3.801 3.960 0.197 0.000 0.260 176 G C -0.218 174.798 174.900 0.193 0.000 1.025 176 G CA 0.662 45.831 45.100 0.116 0.000 0.769 176 G HN 1.256 nan 8.290 nan 0.000 0.507 177 W N 0.437 121.740 121.300 0.005 0.000 2.900 177 W HA 0.698 5.476 4.660 0.196 0.000 0.336 177 W C -0.592 175.930 176.519 0.005 0.000 1.064 177 W CA -1.250 56.098 57.345 0.005 0.000 1.237 177 W CB 1.193 30.656 29.460 0.005 0.000 1.391 177 W HN 0.001 nan 8.180 nan 0.000 0.468 178 K N 6.677 126.651 120.400 -0.709 0.000 2.323 178 K HA 0.410 4.848 4.320 0.197 0.000 0.259 178 K C -2.394 173.548 176.600 -1.097 0.000 0.947 178 K CA -1.657 54.220 56.287 -0.683 0.000 0.819 178 K CB 1.884 34.181 32.500 -0.338 0.000 1.109 178 K HN 0.161 nan 8.250 nan 0.000 0.429 179 P HA 0.230 nan 4.420 nan 0.000 0.272 179 P C -0.218 176.874 177.300 -0.346 0.000 1.223 179 P CA -0.236 62.461 63.100 -0.671 0.000 0.784 179 P CB 1.061 32.574 31.700 -0.311 0.000 0.923 180 G N -0.488 108.179 108.800 -0.220 0.000 2.428 180 G HA2 0.290 4.368 3.960 0.197 0.000 0.304 180 G HA3 0.290 4.368 3.960 0.197 0.000 0.304 180 G C 0.681 175.539 174.900 -0.070 0.000 1.303 180 G CA 0.071 45.094 45.100 -0.128 0.000 0.825 180 G HN 0.363 nan 8.290 nan 0.000 0.484 181 S N -0.331 115.341 115.700 -0.047 0.000 2.419 181 S HA -0.167 4.421 4.470 0.197 0.000 0.235 181 S C 1.612 176.206 174.600 -0.010 0.000 1.019 181 S CA 2.312 60.499 58.200 -0.021 0.000 0.982 181 S CB -0.367 62.822 63.200 -0.018 0.000 0.789 181 S HN 0.769 nan 8.310 nan 0.000 0.490 182 D N 1.713 122.100 120.400 -0.022 0.000 2.317 182 D HA -0.083 4.675 4.640 0.197 0.000 0.211 182 D C 1.656 177.976 176.300 0.035 0.000 0.966 182 D CA 1.356 55.355 54.000 -0.001 0.000 0.876 182 D CB -0.836 39.955 40.800 -0.015 0.000 0.927 182 D HN 0.681 nan 8.370 nan 0.000 0.519 183 T N -1.917 112.660 114.554 0.038 0.000 3.069 183 T HA 0.256 4.724 4.350 0.197 0.000 0.252 183 T C 1.163 175.946 174.700 0.139 0.000 1.053 183 T CA -0.556 61.629 62.100 0.141 0.000 0.964 183 T CB -0.252 68.733 68.868 0.195 0.000 1.005 183 T HN 0.028 nan 8.240 nan 0.000 0.532 184 I N 2.296 122.912 120.570 0.078 0.000 2.710 184 I HA 0.055 4.342 4.170 0.197 0.000 0.286 184 I C 0.693 176.849 176.117 0.065 0.000 1.181 184 I CA -0.758 60.581 61.300 0.066 0.000 1.430 184 I CB 0.180 38.203 38.000 0.039 0.000 1.367 184 I HN 0.267 nan 8.210 nan 0.000 0.577 185 C N 7.629 126.965 119.300 0.059 0.000 2.642 185 C HA 0.170 4.748 4.460 0.197 0.000 0.420 185 C C -0.691 174.320 174.990 0.034 0.000 1.349 185 C CA -0.950 58.095 59.018 0.046 0.000 1.821 185 C CB -1.007 26.755 27.740 0.036 0.000 2.637 185 C HN 0.631 nan 8.230 nan 0.000 0.605 186 P HA 0.000 nan 4.420 nan 0.000 0.216 186 P CA 0.000 63.114 63.100 0.023 0.000 0.800 186 P CB 0.000 31.713 31.700 0.022 0.000 0.726