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 2bbz_1_B DATA FIRST_RESID 2 DATA SEQUENCE SDSKEVPSLP FLRHLLEELD SHEDSLLLFL CHDAAPGCTT VTQALCSLSQ DATA SEQUENCE QRKLTLAALV EMLYVLQRMD LLKSRFGLSK EGAEQLLGTS FLTRYRKLMV DATA SEQUENCE CVGEELDSSE LRALRLFACN LNPSLSTALS ESSRFVELVL ALENVGLVSP DATA SEQUENCE SSVSVLADML RTLRRLDLCQ QLVEYEQQEQ ARYRYCYAAS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.610 174.600 0.017 0.000 1.055 2 S CA 0.000 58.211 58.200 0.018 0.000 1.107 2 S CB 0.000 63.212 63.200 0.021 0.000 0.593 3 D N 0.850 121.262 120.400 0.020 0.000 2.712 3 D HA 0.507 5.147 4.640 0.000 0.000 0.252 3 D C -0.430 175.881 176.300 0.020 0.000 1.123 3 D CA -0.372 53.639 54.000 0.017 0.000 1.109 3 D CB 1.084 41.894 40.800 0.015 0.000 1.313 3 D HN 0.187 nan 8.370 nan 0.000 0.629 4 S N -0.687 115.021 115.700 0.012 0.000 2.743 4 S HA 0.002 4.472 4.470 0.000 0.000 0.230 4 S C 0.984 175.593 174.600 0.016 0.000 0.950 4 S CA 0.035 58.239 58.200 0.007 0.000 0.976 4 S CB -0.268 62.924 63.200 -0.013 0.000 0.779 4 S HN 0.313 nan 8.310 nan 0.000 0.487 5 K N -0.204 120.215 120.400 0.032 0.000 2.533 5 K HA 0.344 4.664 4.320 0.000 0.000 0.202 5 K C -0.131 176.509 176.600 0.066 0.000 1.096 5 K CA -0.222 56.094 56.287 0.048 0.000 1.056 5 K CB 0.507 33.028 32.500 0.036 0.000 0.890 5 K HN -0.058 nan 8.250 nan 0.000 0.552 6 E N 0.653 120.893 120.200 0.067 0.000 2.703 6 E HA 0.141 4.491 4.350 0.000 0.000 0.214 6 E C -0.817 175.831 176.600 0.079 0.000 0.944 6 E CA -0.015 56.429 56.400 0.074 0.000 1.299 6 E CB 1.863 31.597 29.700 0.056 0.000 1.189 6 E HN 0.047 nan 8.360 nan 0.000 0.597 7 V N 3.283 123.245 119.914 0.081 0.000 2.509 7 V HA 0.322 4.442 4.120 0.000 0.000 0.289 7 V C -2.478 173.684 176.094 0.113 0.000 1.026 7 V CA -1.488 60.862 62.300 0.084 0.000 0.872 7 V CB 2.021 33.878 31.823 0.056 0.000 1.017 7 V HN -0.058 nan 8.190 nan 0.000 0.436 8 P HA 0.451 nan 4.420 nan 0.000 0.274 8 P C 0.052 177.510 177.300 0.262 0.000 1.256 8 P CA -0.117 63.153 63.100 0.282 0.000 0.795 8 P CB 0.665 32.571 31.700 0.343 0.000 1.038 9 S N -0.460 115.518 115.700 0.464 0.000 2.671 9 S HA 0.319 4.789 4.470 0.000 0.000 0.272 9 S C 1.170 175.858 174.600 0.147 0.000 1.174 9 S CA -0.548 57.846 58.200 0.323 0.000 1.004 9 S CB 0.139 63.617 63.200 0.462 0.000 1.077 9 S HN 0.313 nan 8.310 nan 0.000 0.553 10 L N 0.432 121.709 121.223 0.089 0.000 2.526 10 L HA 0.154 4.494 4.340 0.000 0.000 0.210 10 L C -1.261 175.589 176.870 -0.033 0.000 1.048 10 L CA -0.035 54.796 54.840 -0.016 0.000 0.852 10 L CB -1.052 41.007 42.059 0.000 0.000 1.128 10 L HN 0.406 nan 8.230 nan 0.000 0.482 11 P HA -0.185 nan 4.420 nan 0.000 0.217 11 P C 1.489 178.905 177.300 0.193 0.000 1.150 11 P CA 1.347 64.508 63.100 0.102 0.000 0.832 11 P CB -0.008 31.782 31.700 0.150 0.000 0.787 12 F N -0.488 119.535 119.950 0.122 0.000 2.367 12 F HA 0.047 4.574 4.527 -0.000 0.000 0.298 12 F C 1.852 177.727 175.800 0.125 0.000 1.094 12 F CA 0.405 58.494 58.000 0.148 0.000 1.409 12 F CB -1.247 37.778 39.000 0.041 0.000 1.064 12 F HN -0.221 nan 8.300 nan 0.000 0.528 13 L N 0.732 121.394 121.223 -0.934 0.000 1.989 13 L HA -0.174 4.166 4.340 0.000 0.000 0.211 13 L C 2.678 179.367 176.870 -0.301 0.000 1.071 13 L CA 1.560 55.936 54.840 -0.773 0.000 0.749 13 L CB -0.458 41.281 42.059 -0.532 0.000 0.890 13 L HN 0.065 nan 8.230 nan 0.000 0.431 14 R N -0.583 119.782 120.500 -0.225 0.000 2.139 14 R HA -0.169 4.171 4.340 0.000 0.000 0.243 14 R C 2.270 178.458 176.300 -0.185 0.000 1.145 14 R CA 1.531 57.512 56.100 -0.198 0.000 0.976 14 R CB -0.626 29.526 30.300 -0.247 0.000 0.866 14 R HN 0.565 nan 8.270 nan 0.000 0.449 15 H N -1.283 117.772 119.070 -0.026 0.000 2.535 15 H HA 0.009 4.565 4.556 -0.000 0.000 0.273 15 H C 1.533 176.896 175.328 0.059 0.000 0.983 15 H CA 0.891 56.961 56.048 0.036 0.000 1.238 15 H CB 0.240 30.053 29.762 0.084 0.000 1.412 15 H HN 0.113 nan 8.280 nan 0.000 0.562 16 L N 0.498 121.796 121.223 0.125 0.000 2.145 16 L HA -0.013 4.327 4.340 0.000 0.000 0.201 16 L C 1.983 178.900 176.870 0.079 0.000 1.075 16 L CA 0.862 55.788 54.840 0.144 0.000 0.773 16 L CB -0.599 41.550 42.059 0.150 0.000 0.936 16 L HN 0.067 nan 8.230 nan 0.000 0.451 17 L N -0.216 121.014 121.223 0.012 0.000 2.651 17 L HA -0.130 4.210 4.340 0.000 0.000 0.236 17 L C 1.939 178.818 176.870 0.015 0.000 1.173 17 L CA 1.414 56.255 54.840 0.003 0.000 0.843 17 L CB -0.783 41.255 42.059 -0.035 0.000 0.964 17 L HN 0.433 nan 8.230 nan 0.000 0.454 18 E N -0.744 119.477 120.200 0.035 0.000 2.057 18 E HA -0.088 4.262 4.350 0.000 0.000 0.190 18 E C 1.608 178.241 176.600 0.055 0.000 0.969 18 E CA 0.673 57.098 56.400 0.042 0.000 0.812 18 E CB -0.012 29.726 29.700 0.064 0.000 0.777 18 E HN 0.566 nan 8.360 nan 0.000 0.455 19 E N 0.499 120.744 120.200 0.074 0.000 2.515 19 E HA -0.032 4.318 4.350 0.000 0.000 0.201 19 E C -0.083 176.552 176.600 0.058 0.000 1.071 19 E CA 0.151 56.593 56.400 0.069 0.000 0.880 19 E CB 0.153 29.903 29.700 0.084 0.000 0.828 19 E HN 0.168 nan 8.360 nan 0.000 0.540 20 L N 2.692 123.947 121.223 0.053 0.000 2.261 20 L HA 0.112 4.452 4.340 0.000 0.000 0.289 20 L C 0.358 177.252 176.870 0.040 0.000 1.059 20 L CA -0.917 53.950 54.840 0.045 0.000 0.816 20 L CB 0.512 42.594 42.059 0.039 0.000 1.191 20 L HN 0.077 nan 8.230 nan 0.000 0.431 21 D N 1.018 121.446 120.400 0.047 0.000 2.192 21 D HA -0.158 4.482 4.640 0.000 0.000 0.238 21 D C 1.227 177.558 176.300 0.051 0.000 1.348 21 D CA 0.057 54.087 54.000 0.050 0.000 0.938 21 D CB 0.428 41.265 40.800 0.062 0.000 1.256 21 D HN 0.341 nan 8.370 nan 0.000 0.529 22 S N -2.179 113.556 115.700 0.059 0.000 2.436 22 S HA -0.176 4.294 4.470 0.000 0.000 0.228 22 S C 1.709 176.355 174.600 0.075 0.000 1.014 22 S CA 1.061 59.293 58.200 0.053 0.000 0.950 22 S CB -0.607 62.620 63.200 0.046 0.000 0.784 22 S HN 0.582 nan 8.310 nan 0.000 0.504 23 H N 1.420 120.486 119.070 -0.007 0.000 2.276 23 H HA 0.132 4.688 4.556 0.000 0.000 0.301 23 H C 1.843 177.164 175.328 -0.013 0.000 1.073 23 H CA 2.166 58.206 56.048 -0.014 0.000 1.311 23 H CB -0.345 29.407 29.762 -0.018 0.000 1.379 23 H HN 0.465 nan 8.280 nan 0.000 0.494 24 E N -0.336 119.865 120.200 0.002 0.000 2.463 24 E HA -0.127 4.223 4.350 0.000 0.000 0.201 24 E C 0.889 177.456 176.600 -0.054 0.000 1.045 24 E CA 0.878 57.242 56.400 -0.060 0.000 0.872 24 E CB 0.107 29.816 29.700 0.016 0.000 0.797 24 E HN 0.626 nan 8.360 nan 0.000 0.538 25 D N -0.321 120.057 120.400 -0.038 0.000 2.255 25 D HA -0.074 4.566 4.640 0.000 0.000 0.224 25 D C 1.864 178.145 176.300 -0.032 0.000 0.997 25 D CA 0.864 54.853 54.000 -0.019 0.000 0.906 25 D CB -0.328 40.472 40.800 -0.001 0.000 1.047 25 D HN -0.099 nan 8.370 nan 0.000 0.458 26 S N -0.362 115.310 115.700 -0.045 0.000 2.420 26 S HA -0.145 4.325 4.470 0.000 0.000 0.237 26 S C 1.882 176.440 174.600 -0.069 0.000 1.023 26 S CA 0.732 58.906 58.200 -0.044 0.000 0.991 26 S CB -0.331 62.839 63.200 -0.050 0.000 0.792 26 S HN 0.194 nan 8.310 nan 0.000 0.488 27 L N 0.561 121.691 121.223 -0.156 0.000 2.072 27 L HA 0.091 4.431 4.340 0.000 0.000 0.205 27 L C 2.181 179.025 176.870 -0.044 0.000 1.079 27 L CA 1.307 56.033 54.840 -0.190 0.000 0.752 27 L CB -0.410 41.438 42.059 -0.351 0.000 0.906 27 L HN 0.393 nan 8.230 nan 0.000 0.436 28 L N -0.638 120.567 121.223 -0.029 0.000 2.056 28 L HA -0.139 4.201 4.340 0.000 0.000 0.207 28 L C 2.266 179.173 176.870 0.061 0.000 1.078 28 L CA 1.855 56.705 54.840 0.017 0.000 0.749 28 L CB -0.737 41.328 42.059 0.010 0.000 0.901 28 L HN 0.434 nan 8.230 nan 0.000 0.433 29 L N -0.958 120.300 121.223 0.059 0.000 2.043 29 L HA -0.227 4.113 4.340 0.000 0.000 0.212 29 L C 2.331 179.270 176.870 0.114 0.000 1.075 29 L CA 2.302 57.189 54.840 0.078 0.000 0.752 29 L CB -1.390 40.703 42.059 0.056 0.000 0.891 29 L HN 0.338 nan 8.230 nan 0.000 0.432 30 F N 0.252 120.172 119.950 -0.051 0.000 2.046 30 F HA -0.244 4.283 4.527 0.000 0.000 0.297 30 F C 2.218 177.995 175.800 -0.038 0.000 1.123 30 F CA 2.094 60.050 58.000 -0.074 0.000 1.199 30 F CB -0.569 38.343 39.000 -0.147 0.000 0.972 30 F HN 0.071 nan 8.300 nan 0.000 0.474 31 L N 0.294 121.606 121.223 0.148 0.000 2.386 31 L HA -0.256 4.084 4.340 0.000 0.000 0.220 31 L C 0.326 177.105 176.870 -0.152 0.000 1.115 31 L CA 1.234 56.055 54.840 -0.033 0.000 0.780 31 L CB -0.771 41.290 42.059 0.004 0.000 0.902 31 L HN 0.602 nan 8.230 nan 0.000 0.442 32 C N -4.009 115.274 119.300 -0.029 0.000 3.362 32 C HA 0.393 4.853 4.460 0.000 0.000 0.276 32 C C 0.483 175.545 174.990 0.119 0.000 1.102 32 C CA -0.840 58.264 59.018 0.144 0.000 1.361 32 C CB -0.492 27.491 27.740 0.404 0.000 1.822 32 C HN 0.409 nan 8.230 nan 0.000 0.538 33 H N -0.274 118.739 119.070 -0.095 0.000 3.170 33 H HA 0.308 4.864 4.556 0.000 0.000 0.264 33 H C 0.981 176.271 175.328 -0.063 0.000 1.113 33 H CA 0.602 56.592 56.048 -0.096 0.000 1.194 33 H CB 0.455 30.099 29.762 -0.197 0.000 1.553 33 H HN 0.501 nan 8.280 nan 0.000 0.538 34 D N -0.244 120.072 120.400 -0.139 0.000 2.366 34 D HA 0.196 4.836 4.640 0.000 0.000 0.205 34 D C 1.477 177.741 176.300 -0.059 0.000 1.022 34 D CA 0.881 54.794 54.000 -0.145 0.000 0.868 34 D CB 0.769 41.537 40.800 -0.054 0.000 0.953 34 D HN 0.501 nan 8.370 nan 0.000 0.514 35 A N 0.505 123.333 122.820 0.013 0.000 2.013 35 A HA 0.460 4.780 4.320 0.000 0.000 0.204 35 A C 1.481 179.009 177.584 -0.094 0.000 1.262 35 A CA 0.525 52.537 52.037 -0.041 0.000 0.800 35 A CB 0.421 19.355 19.000 -0.109 0.000 0.909 35 A HN 0.093 nan 8.150 nan 0.000 0.472 36 A N 1.464 124.248 122.820 -0.059 0.000 3.257 36 A HA 0.535 4.855 4.320 0.000 0.000 0.308 36 A C -2.510 175.046 177.584 -0.048 0.000 1.175 36 A CA -1.398 50.606 52.037 -0.055 0.000 1.018 36 A CB -0.423 18.560 19.000 -0.028 0.000 1.088 36 A HN 0.260 nan 8.150 nan 0.000 0.567 37 P HA 0.113 nan 4.420 nan 0.000 0.255 37 P C 1.006 178.284 177.300 -0.037 0.000 1.173 37 P CA 2.115 65.146 63.100 -0.115 0.000 0.780 37 P CB 0.446 32.066 31.700 -0.134 0.000 0.758 38 G N 2.883 111.694 108.800 0.018 0.000 2.604 38 G HA2 -0.246 3.714 3.960 0.000 0.000 0.205 38 G HA3 -0.246 3.714 3.960 0.000 0.000 0.205 38 G C 0.283 175.208 174.900 0.042 0.000 1.186 38 G CA -0.135 44.986 45.100 0.035 0.000 0.753 38 G HN 0.650 nan 8.290 nan 0.000 0.526 39 C N 2.278 121.595 119.300 0.028 0.000 2.591 39 C HA 0.434 4.894 4.460 0.000 0.000 0.391 39 C C 1.951 176.963 174.990 0.036 0.000 1.324 39 C CA 1.191 60.223 59.018 0.025 0.000 1.675 39 C CB 0.219 27.970 27.740 0.018 0.000 2.600 39 C HN 0.729 nan 8.230 nan 0.000 0.609 40 T N 0.723 115.291 114.554 0.023 0.000 3.066 40 T HA 0.105 4.455 4.350 0.000 0.000 0.176 40 T C 0.518 175.228 174.700 0.018 0.000 0.826 40 T CA -0.041 62.072 62.100 0.022 0.000 1.280 40 T CB -0.538 68.338 68.868 0.014 0.000 2.214 40 T HN 0.741 nan 8.240 nan 0.000 0.399 41 T N 2.750 117.310 114.554 0.009 0.000 2.860 41 T HA -0.035 4.315 4.350 0.000 0.000 0.295 41 T C 1.655 176.360 174.700 0.008 0.000 1.041 41 T CA 0.007 62.110 62.100 0.005 0.000 1.132 41 T CB 0.248 69.115 68.868 -0.001 0.000 1.072 41 T HN 0.160 nan 8.240 nan 0.000 0.504 42 V N 3.446 123.365 119.914 0.008 0.000 2.380 42 V HA -0.225 3.895 4.120 0.000 0.000 0.251 42 V C 2.678 178.776 176.094 0.005 0.000 1.063 42 V CA 2.415 64.723 62.300 0.013 0.000 1.055 42 V CB -1.142 30.687 31.823 0.009 0.000 0.657 42 V HN 1.055 nan 8.190 nan 0.000 0.455 43 T N -1.195 113.355 114.554 -0.007 0.000 2.652 43 T HA -0.259 4.091 4.350 0.000 0.000 0.267 43 T C 1.979 176.672 174.700 -0.012 0.000 1.039 43 T CA 1.518 63.608 62.100 -0.018 0.000 1.153 43 T CB -0.320 68.533 68.868 -0.025 0.000 0.863 43 T HN 0.372 nan 8.240 nan 0.000 0.428 44 Q N 0.642 120.438 119.800 -0.007 0.000 2.082 44 Q HA -0.233 4.107 4.340 0.000 0.000 0.211 44 Q C 2.656 178.654 176.000 -0.004 0.000 1.002 44 Q CA 2.256 58.056 55.803 -0.004 0.000 0.868 44 Q CB -0.787 27.953 28.738 0.003 0.000 0.931 44 Q HN 0.581 nan 8.270 nan 0.000 0.414 45 A N 0.571 123.396 122.820 0.008 0.000 1.865 45 A HA -0.176 4.144 4.320 0.000 0.000 0.217 45 A C 2.325 179.907 177.584 -0.003 0.000 1.191 45 A CA 1.540 53.586 52.037 0.014 0.000 0.623 45 A CB -0.897 18.129 19.000 0.044 0.000 0.826 45 A HN 0.380 nan 8.150 nan 0.000 0.444 46 L N -0.965 120.258 121.223 0.001 0.000 2.012 46 L HA -0.275 4.065 4.340 0.000 0.000 0.210 46 L C 2.813 179.664 176.870 -0.032 0.000 1.073 46 L CA 1.490 56.322 54.840 -0.012 0.000 0.748 46 L CB -0.944 41.107 42.059 -0.014 0.000 0.891 46 L HN 0.629 nan 8.230 nan 0.000 0.431 47 C N -0.697 118.586 119.300 -0.029 0.000 2.396 47 C HA -0.238 4.222 4.460 0.000 0.000 0.277 47 C C 3.382 178.349 174.990 -0.039 0.000 1.231 47 C CA 1.743 60.742 59.018 -0.032 0.000 1.775 47 C CB -0.576 27.148 27.740 -0.026 0.000 2.036 47 C HN 0.609 nan 8.230 nan 0.000 0.484 48 S N -0.978 114.696 115.700 -0.044 0.000 2.446 48 S HA 0.080 4.550 4.470 0.000 0.000 0.225 48 S C 1.699 176.247 174.600 -0.088 0.000 1.016 48 S CA 0.869 59.035 58.200 -0.057 0.000 0.943 48 S CB -0.196 62.972 63.200 -0.053 0.000 0.786 48 S HN 0.679 nan 8.310 nan 0.000 0.508 49 L N 0.652 121.812 121.223 -0.104 0.000 2.095 49 L HA 0.019 4.359 4.340 0.000 0.000 0.204 49 L C 2.801 179.599 176.870 -0.119 0.000 1.080 49 L CA 1.122 55.861 54.840 -0.169 0.000 0.759 49 L CB -0.807 41.135 42.059 -0.194 0.000 0.914 49 L HN 0.352 nan 8.230 nan 0.000 0.439 50 S N -0.179 115.478 115.700 -0.071 0.000 2.359 50 S HA -0.340 4.130 4.470 0.000 0.000 0.222 50 S C 2.007 176.580 174.600 -0.044 0.000 1.038 50 S CA 2.206 60.380 58.200 -0.044 0.000 1.051 50 S CB -0.193 62.989 63.200 -0.031 0.000 0.944 50 S HN 0.464 nan 8.310 nan 0.000 0.433 51 Q N 0.186 119.958 119.800 -0.047 0.000 1.993 51 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 51 Q C 2.346 178.316 176.000 -0.051 0.000 0.984 51 Q CA 1.813 57.592 55.803 -0.041 0.000 0.837 51 Q CB -0.469 28.247 28.738 -0.038 0.000 0.902 51 Q HN 0.688 nan 8.270 nan 0.000 0.423 52 Q N -0.369 119.389 119.800 -0.071 0.000 2.404 52 Q HA -0.219 4.121 4.340 0.000 0.000 0.214 52 Q C 0.322 176.275 176.000 -0.078 0.000 0.992 52 Q CA 1.122 56.876 55.803 -0.082 0.000 0.899 52 Q CB 0.107 28.773 28.738 -0.120 0.000 0.921 52 Q HN 0.268 nan 8.270 nan 0.000 0.453 53 R N -1.437 119.021 120.500 -0.071 0.000 3.919 53 R HA -0.199 4.141 4.340 0.000 0.000 0.412 53 R C 0.193 176.453 176.300 -0.067 0.000 1.102 53 R CA 1.525 57.595 56.100 -0.050 0.000 1.082 53 R CB -1.346 28.935 30.300 -0.031 0.000 1.671 53 R HN 0.347 nan 8.270 nan 0.000 0.540 54 K N -0.170 120.149 120.400 -0.136 0.000 2.166 54 K HA 0.051 4.371 4.320 0.000 0.000 0.201 54 K C 1.140 177.635 176.600 -0.174 0.000 1.052 54 K CA 0.536 56.701 56.287 -0.203 0.000 0.969 54 K CB 0.019 32.261 32.500 -0.430 0.000 0.761 54 K HN -0.023 nan 8.250 nan 0.000 0.459 55 L N 3.774 124.898 121.223 -0.165 0.000 3.515 55 L HA -0.047 4.293 4.340 0.000 0.000 0.248 55 L C 0.362 177.266 176.870 0.056 0.000 1.499 55 L CA 0.599 55.416 54.840 -0.040 0.000 1.101 55 L CB -1.667 40.370 42.059 -0.036 0.000 1.434 55 L HN 0.150 nan 8.230 nan 0.000 0.451 56 T N -2.013 112.598 114.554 0.094 0.000 2.698 56 T HA 0.044 4.394 4.350 0.000 0.000 0.295 56 T C 1.223 176.015 174.700 0.154 0.000 1.007 56 T CA -0.292 61.875 62.100 0.112 0.000 0.980 56 T CB 0.686 69.621 68.868 0.111 0.000 1.036 56 T HN 0.290 nan 8.240 nan 0.000 0.526 57 L N 0.668 121.985 121.223 0.156 0.000 2.068 57 L HA 0.139 4.479 4.340 0.000 0.000 0.204 57 L C 2.766 179.750 176.870 0.190 0.000 1.076 57 L CA 2.310 57.276 54.840 0.210 0.000 0.753 57 L CB -1.947 40.228 42.059 0.193 0.000 0.910 57 L HN 0.964 nan 8.230 nan 0.000 0.439 58 A N 0.468 123.369 122.820 0.135 0.000 1.851 58 A HA -0.209 4.111 4.320 0.000 0.000 0.216 58 A C 2.503 180.139 177.584 0.088 0.000 1.195 58 A CA 2.391 54.484 52.037 0.092 0.000 0.622 58 A CB -1.204 17.838 19.000 0.070 0.000 0.831 58 A HN 0.559 nan 8.150 nan 0.000 0.444 59 A N -0.693 122.203 122.820 0.127 0.000 1.971 59 A HA -0.188 4.132 4.320 0.000 0.000 0.222 59 A C 2.161 179.819 177.584 0.123 0.000 1.182 59 A CA 1.949 54.075 52.037 0.148 0.000 0.649 59 A CB -0.606 18.599 19.000 0.342 0.000 0.818 59 A HN 0.543 nan 8.150 nan 0.000 0.458 60 L N 0.130 121.446 121.223 0.154 0.000 2.005 60 L HA -0.099 4.241 4.340 0.000 0.000 0.207 60 L C 2.512 179.397 176.870 0.026 0.000 1.072 60 L CA 2.196 57.115 54.840 0.132 0.000 0.744 60 L CB -1.187 41.000 42.059 0.214 0.000 0.895 60 L HN 0.277 nan 8.230 nan 0.000 0.433 61 V N 0.597 120.505 119.914 -0.010 0.000 2.439 61 V HA -0.321 3.799 4.120 0.000 0.000 0.253 61 V C 2.521 178.574 176.094 -0.068 0.000 1.074 61 V CA 1.936 64.147 62.300 -0.149 0.000 1.076 61 V CB -0.685 31.078 31.823 -0.100 0.000 0.664 61 V HN 0.514 nan 8.190 nan 0.000 0.461 62 E N -0.307 119.891 120.200 -0.005 0.000 2.021 62 E HA -0.138 4.212 4.350 0.000 0.000 0.189 62 E C 2.276 178.901 176.600 0.042 0.000 0.980 62 E CA 1.271 57.705 56.400 0.056 0.000 0.803 62 E CB -0.276 29.433 29.700 0.014 0.000 0.766 62 E HN 0.510 nan 8.360 nan 0.000 0.449 63 M N 0.861 120.455 119.600 -0.010 0.000 2.146 63 M HA -0.241 4.239 4.480 0.000 0.000 0.256 63 M C 2.465 178.757 176.300 -0.013 0.000 1.075 63 M CA 1.439 56.728 55.300 -0.019 0.000 1.082 63 M CB -0.390 32.213 32.600 0.005 0.000 1.355 63 M HN 0.168 nan 8.290 nan 0.000 0.402 64 L N -1.277 119.934 121.223 -0.020 0.000 2.068 64 L HA -0.191 4.149 4.340 0.000 0.000 0.204 64 L C 2.576 179.449 176.870 0.005 0.000 1.076 64 L CA 1.059 55.876 54.840 -0.038 0.000 0.753 64 L CB -0.437 41.536 42.059 -0.143 0.000 0.910 64 L HN 0.184 nan 8.230 nan 0.000 0.439 65 Y N 0.001 120.235 120.300 -0.110 0.000 2.298 65 Y HA -0.256 4.294 4.550 0.000 0.000 0.287 65 Y C 2.100 177.965 175.900 -0.059 0.000 1.164 65 Y CA 1.772 59.823 58.100 -0.082 0.000 1.229 65 Y CB -0.419 37.995 38.460 -0.077 0.000 0.977 65 Y HN -0.003 nan 8.280 nan 0.000 0.538 66 V N -0.064 119.782 119.914 -0.112 0.000 2.379 66 V HA -0.243 3.877 4.120 0.000 0.000 0.243 66 V C 2.197 178.205 176.094 -0.143 0.000 1.035 66 V CA 1.457 63.651 62.300 -0.177 0.000 1.035 66 V CB -0.657 31.109 31.823 -0.094 0.000 0.673 66 V HN 0.315 nan 8.190 nan 0.000 0.457 67 L N 0.239 121.411 121.223 -0.085 0.000 2.721 67 L HA -0.034 4.306 4.340 0.000 0.000 0.241 67 L C 0.656 177.489 176.870 -0.061 0.000 1.168 67 L CA 0.502 55.306 54.840 -0.059 0.000 0.866 67 L CB -1.283 40.758 42.059 -0.030 0.000 0.996 67 L HN 0.509 nan 8.230 nan 0.000 0.451 68 Q N 1.161 120.896 119.800 -0.109 0.000 2.448 68 Q HA -0.194 4.146 4.340 0.000 0.000 0.356 68 Q C 0.010 175.983 176.000 -0.045 0.000 1.430 68 Q CA 0.623 56.359 55.803 -0.111 0.000 1.011 68 Q CB -0.900 27.770 28.738 -0.113 0.000 1.203 68 Q HN 0.532 nan 8.270 nan 0.000 0.351 69 R N 1.040 121.529 120.500 -0.019 0.000 2.564 69 R HA 0.185 4.525 4.340 0.000 0.000 0.282 69 R C 0.509 176.827 176.300 0.029 0.000 1.573 69 R CA -0.538 55.568 56.100 0.010 0.000 1.588 69 R CB 0.432 30.743 30.300 0.018 0.000 1.154 69 R HN 0.264 nan 8.270 nan 0.000 0.606 70 M N 0.974 120.596 119.600 0.037 0.000 2.202 70 M HA -0.205 4.275 4.480 0.000 0.000 0.262 70 M C 1.815 178.147 176.300 0.054 0.000 1.063 70 M CA 1.666 56.999 55.300 0.055 0.000 1.097 70 M CB -0.372 32.259 32.600 0.053 0.000 1.382 70 M HN 0.416 nan 8.290 nan 0.000 0.413 71 D N 0.034 120.463 120.400 0.048 0.000 2.103 71 D HA -0.236 4.404 4.640 0.000 0.000 0.190 71 D C 1.982 178.330 176.300 0.080 0.000 0.997 71 D CA 1.563 55.596 54.000 0.055 0.000 0.833 71 D CB -0.858 39.969 40.800 0.046 0.000 0.961 71 D HN 0.385 nan 8.370 nan 0.000 0.447 72 L N -0.068 121.206 121.223 0.086 0.000 2.275 72 L HA -0.023 4.317 4.340 0.000 0.000 0.215 72 L C 2.702 179.675 176.870 0.172 0.000 1.119 72 L CA 0.242 55.163 54.840 0.134 0.000 0.790 72 L CB -0.161 41.970 42.059 0.121 0.000 0.919 72 L HN 0.048 nan 8.230 nan 0.000 0.443 73 L N -0.840 120.435 121.223 0.087 0.000 2.395 73 L HA -0.141 4.199 4.340 0.000 0.000 0.218 73 L C 2.208 179.173 176.870 0.159 0.000 1.130 73 L CA 0.987 55.858 54.840 0.052 0.000 0.826 73 L CB -0.099 41.961 42.059 0.001 0.000 0.941 73 L HN 0.247 nan 8.230 nan 0.000 0.451 74 K N -0.742 119.740 120.400 0.138 0.000 2.240 74 K HA 0.023 4.343 4.320 0.000 0.000 0.202 74 K C 2.091 178.759 176.600 0.114 0.000 1.053 74 K CA 0.972 57.328 56.287 0.115 0.000 0.973 74 K CB 0.078 32.621 32.500 0.072 0.000 0.924 74 K HN 0.143 nan 8.250 nan 0.000 0.477 75 S N 0.957 116.723 115.700 0.110 0.000 2.584 75 S HA 0.001 4.471 4.470 0.000 0.000 0.240 75 S C 1.502 176.153 174.600 0.087 0.000 0.975 75 S CA 0.597 58.848 58.200 0.084 0.000 0.949 75 S CB -0.001 63.246 63.200 0.079 0.000 0.761 75 S HN 0.142 nan 8.310 nan 0.000 0.536 76 R N -1.235 119.359 120.500 0.156 0.000 2.650 76 R HA 0.324 4.664 4.340 0.000 0.000 0.212 76 R C 0.247 176.447 176.300 -0.166 0.000 0.904 76 R CA 0.328 56.456 56.100 0.046 0.000 1.021 76 R CB -0.313 30.135 30.300 0.248 0.000 1.519 76 R HN 0.528 nan 8.270 nan 0.000 0.639 77 F N 0.288 120.230 119.950 -0.013 0.000 2.682 77 F HA 0.349 4.876 4.527 0.000 0.000 0.308 77 F C 1.574 177.361 175.800 -0.021 0.000 1.093 77 F CA 0.339 58.325 58.000 -0.024 0.000 1.244 77 F CB 0.438 39.443 39.000 0.009 0.000 1.052 77 F HN 0.256 nan 8.300 nan 0.000 0.573 78 G N 1.137 110.023 108.800 0.143 0.000 2.413 78 G HA2 -0.351 3.609 3.960 0.000 0.000 0.259 78 G HA3 -0.351 3.609 3.960 0.000 0.000 0.259 78 G C 0.492 175.438 174.900 0.078 0.000 1.003 78 G CA 0.491 45.637 45.100 0.078 0.000 0.629 78 G HN 0.291 nan 8.290 nan 0.000 0.548 79 L N 1.434 122.721 121.223 0.107 0.000 2.367 79 L HA 0.512 4.852 4.340 0.000 0.000 0.275 79 L C 1.093 177.991 176.870 0.048 0.000 1.129 79 L CA -0.016 54.861 54.840 0.063 0.000 0.839 79 L CB 1.382 43.474 42.059 0.054 0.000 1.133 79 L HN 0.253 nan 8.230 nan 0.000 0.453 80 S N 1.957 117.675 115.700 0.030 0.000 2.713 80 S HA 0.127 4.597 4.470 0.000 0.000 0.277 80 S C 1.172 175.787 174.600 0.025 0.000 1.168 80 S CA -0.552 57.668 58.200 0.033 0.000 0.994 80 S CB 1.147 64.364 63.200 0.029 0.000 1.054 80 S HN 0.676 nan 8.310 nan 0.000 0.555 81 K N 1.015 121.445 120.400 0.050 0.000 2.160 81 K HA -0.162 4.158 4.320 0.000 0.000 0.206 81 K C 1.449 178.061 176.600 0.019 0.000 1.047 81 K CA 2.256 58.589 56.287 0.078 0.000 0.930 81 K CB -0.664 31.902 32.500 0.110 0.000 0.720 81 K HN 0.792 nan 8.250 nan 0.000 0.450 82 E N -1.649 118.558 120.200 0.011 0.000 2.478 82 E HA -0.015 4.335 4.350 0.000 0.000 0.198 82 E C 1.280 177.864 176.600 -0.026 0.000 1.046 82 E CA 1.071 57.468 56.400 -0.004 0.000 0.870 82 E CB -0.141 29.563 29.700 0.006 0.000 0.818 82 E HN 0.290 nan 8.360 nan 0.000 0.527 83 G N -0.558 108.218 108.800 -0.040 0.000 3.651 83 G HA2 0.401 4.361 3.960 0.000 0.000 0.267 83 G HA3 0.401 4.361 3.960 0.000 0.000 0.267 83 G C 1.037 175.883 174.900 -0.090 0.000 1.009 83 G CA 0.098 45.170 45.100 -0.047 0.000 0.866 83 G HN 0.318 nan 8.290 nan 0.000 0.488 84 A N 1.012 123.731 122.820 -0.169 0.000 2.063 84 A HA 0.292 4.612 4.320 0.000 0.000 0.211 84 A C 1.801 179.109 177.584 -0.460 0.000 1.177 84 A CA 1.081 52.940 52.037 -0.296 0.000 0.759 84 A CB 0.103 18.891 19.000 -0.352 0.000 0.857 84 A HN 0.236 nan 8.150 nan 0.000 0.468 85 E N 0.962 120.891 120.200 -0.451 0.000 2.516 85 E HA -0.093 4.257 4.350 0.000 0.000 0.199 85 E C 0.877 177.366 176.600 -0.184 0.000 1.069 85 E CA 0.543 56.717 56.400 -0.377 0.000 0.876 85 E CB -0.401 29.177 29.700 -0.204 0.000 0.843 85 E HN 0.690 nan 8.360 nan 0.000 0.530 86 Q N 0.805 120.516 119.800 -0.148 0.000 2.247 86 Q HA 0.229 4.569 4.340 0.000 0.000 0.234 86 Q C 0.323 176.287 176.000 -0.061 0.000 0.899 86 Q CA 0.070 55.826 55.803 -0.078 0.000 0.951 86 Q CB -0.149 28.556 28.738 -0.054 0.000 1.057 86 Q HN 0.434 nan 8.270 nan 0.000 0.444 87 L N -4.790 116.388 121.223 -0.076 0.000 3.982 87 L HA 0.314 4.654 4.340 0.000 0.000 0.402 87 L C -0.795 176.054 176.870 -0.034 0.000 1.254 87 L CA -0.358 54.459 54.840 -0.040 0.000 1.286 87 L CB -0.471 41.573 42.059 -0.025 0.000 1.420 87 L HN -0.020 nan 8.230 nan 0.000 0.591 88 L N 1.567 122.763 121.223 -0.046 0.000 2.418 88 L HA 0.671 5.011 4.340 0.000 0.000 0.265 88 L C 1.546 178.423 176.870 0.012 0.000 1.143 88 L CA 0.926 55.757 54.840 -0.015 0.000 0.809 88 L CB 1.125 43.183 42.059 -0.001 0.000 1.124 88 L HN 0.445 nan 8.230 nan 0.000 0.456 89 G N 0.372 109.184 108.800 0.019 0.000 2.299 89 G HA2 -0.357 3.603 3.960 0.000 0.000 0.237 89 G HA3 -0.357 3.603 3.960 0.000 0.000 0.237 89 G C 0.884 175.808 174.900 0.040 0.000 1.027 89 G CA 0.527 45.646 45.100 0.031 0.000 0.619 89 G HN 0.706 nan 8.290 nan 0.000 0.513 90 T N -0.011 114.567 114.554 0.039 0.000 3.400 90 T HA 0.489 4.839 4.350 0.000 0.000 0.254 90 T C 1.132 175.880 174.700 0.080 0.000 1.153 90 T CA 1.421 63.554 62.100 0.055 0.000 1.012 90 T CB -0.320 68.576 68.868 0.046 0.000 0.994 90 T HN 1.649 nan 8.240 nan 0.000 0.555 91 S N 0.676 116.420 115.700 0.072 0.000 2.801 91 S HA 0.643 5.113 4.470 0.000 0.000 0.312 91 S C 0.390 175.078 174.600 0.147 0.000 1.112 91 S CA -1.067 57.204 58.200 0.118 0.000 0.943 91 S CB 0.507 63.706 63.200 -0.001 0.000 1.269 91 S HN 0.394 nan 8.310 nan 0.000 0.558 92 F N -0.611 119.348 119.950 0.015 0.000 2.641 92 F HA 0.537 5.064 4.527 0.000 0.000 0.302 92 F C -0.279 175.518 175.800 -0.005 0.000 1.098 92 F CA -0.945 57.057 58.000 0.004 0.000 1.318 92 F CB -0.258 38.740 39.000 -0.004 0.000 1.035 92 F HN 0.135 nan 8.300 nan 0.000 0.551 93 L N 3.101 124.034 121.223 -0.484 0.000 2.261 93 L HA 0.307 4.647 4.340 0.000 0.000 0.289 93 L C 0.373 177.141 176.870 -0.169 0.000 1.059 93 L CA -0.721 53.861 54.840 -0.430 0.000 0.816 93 L CB 0.699 42.512 42.059 -0.411 0.000 1.191 93 L HN 0.217 nan 8.230 nan 0.000 0.431 94 T N -0.588 113.897 114.554 -0.115 0.000 2.903 94 T HA 0.023 4.373 4.350 0.000 0.000 0.314 94 T C 1.132 175.833 174.700 0.001 0.000 1.078 94 T CA -0.641 61.444 62.100 -0.023 0.000 1.114 94 T CB 1.316 70.206 68.868 0.037 0.000 0.987 94 T HN 0.486 nan 8.240 nan 0.000 0.548 95 R N 0.343 120.880 120.500 0.061 0.000 2.105 95 R HA -0.117 4.223 4.340 0.000 0.000 0.239 95 R C 1.967 178.301 176.300 0.057 0.000 1.135 95 R CA 1.410 57.570 56.100 0.100 0.000 0.967 95 R CB -1.155 29.270 30.300 0.208 0.000 0.861 95 R HN 0.824 nan 8.270 nan 0.000 0.442 96 Y N 1.037 121.281 120.300 -0.095 0.000 2.070 96 Y HA -0.228 4.322 4.550 -0.000 0.000 0.279 96 Y C 1.927 177.751 175.900 -0.126 0.000 1.134 96 Y CA 1.741 59.688 58.100 -0.254 0.000 1.113 96 Y CB -0.426 37.949 38.460 -0.142 0.000 0.981 96 Y HN -0.076 nan 8.280 nan 0.000 0.487 97 R N 0.965 121.273 120.500 -0.321 0.000 2.136 97 R HA -0.224 4.116 4.340 0.000 0.000 0.242 97 R C 2.136 178.395 176.300 -0.068 0.000 1.131 97 R CA 2.119 58.044 56.100 -0.291 0.000 0.937 97 R CB -0.997 29.134 30.300 -0.281 0.000 0.863 97 R HN 0.469 nan 8.270 nan 0.000 0.435 98 K N 0.482 120.831 120.400 -0.086 0.000 2.281 98 K HA -0.160 4.160 4.320 0.000 0.000 0.203 98 K C 2.038 178.590 176.600 -0.079 0.000 1.046 98 K CA 0.900 57.149 56.287 -0.063 0.000 0.938 98 K CB -0.222 32.248 32.500 -0.051 0.000 0.737 98 K HN 0.028 nan 8.250 nan 0.000 0.458 99 L N 0.693 121.844 121.223 -0.119 0.000 2.004 99 L HA -0.114 4.226 4.340 0.000 0.000 0.205 99 L C 2.063 178.876 176.870 -0.094 0.000 1.089 99 L CA 1.501 56.269 54.840 -0.120 0.000 0.756 99 L CB -0.481 41.458 42.059 -0.200 0.000 0.900 99 L HN 0.053 nan 8.230 nan 0.000 0.440 100 M N -0.666 118.860 119.600 -0.124 0.000 2.146 100 M HA -0.286 4.194 4.480 0.000 0.000 0.251 100 M C 2.193 178.494 176.300 0.001 0.000 1.083 100 M CA 1.963 57.249 55.300 -0.023 0.000 1.076 100 M CB -1.657 30.800 32.600 -0.239 0.000 1.332 100 M HN 0.263 nan 8.290 nan 0.000 0.400 101 V N -0.793 119.046 119.914 -0.125 0.000 2.244 101 V HA -0.272 3.848 4.120 0.000 0.000 0.244 101 V C 2.322 178.363 176.094 -0.088 0.000 1.042 101 V CA 1.737 63.957 62.300 -0.133 0.000 1.006 101 V CB -0.800 30.958 31.823 -0.108 0.000 0.641 101 V HN 0.590 nan 8.190 nan 0.000 0.446 102 C N -0.289 118.957 119.300 -0.090 0.000 2.479 102 C HA 0.028 4.488 4.460 0.000 0.000 0.292 102 C C 2.177 177.102 174.990 -0.108 0.000 1.497 102 C CA 0.800 59.759 59.018 -0.098 0.000 1.714 102 C CB -1.724 25.959 27.740 -0.094 0.000 1.610 102 C HN 0.443 nan 8.230 nan 0.000 0.589 103 V N -0.873 118.967 119.914 -0.123 0.000 3.058 103 V HA 0.226 4.346 4.120 0.000 0.000 0.233 103 V C 2.372 178.228 176.094 -0.398 0.000 1.255 103 V CA 1.288 63.456 62.300 -0.220 0.000 1.267 103 V CB -0.835 30.877 31.823 -0.185 0.000 1.049 103 V HN 0.405 nan 8.190 nan 0.000 0.486 104 G N 0.181 108.773 108.800 -0.347 0.000 2.843 104 G HA2 -0.124 3.836 3.960 0.000 0.000 0.205 104 G HA3 -0.124 3.836 3.960 0.000 0.000 0.205 104 G C 1.102 175.905 174.900 -0.163 0.000 1.160 104 G CA 0.546 45.432 45.100 -0.356 0.000 0.819 104 G HN 0.464 nan 8.290 nan 0.000 0.516 105 E N 0.092 120.193 120.200 -0.165 0.000 2.290 105 E HA 0.026 4.376 4.350 0.000 0.000 0.199 105 E C 1.893 178.417 176.600 -0.127 0.000 0.912 105 E CA 0.243 56.587 56.400 -0.093 0.000 0.924 105 E CB 0.122 29.778 29.700 -0.072 0.000 0.901 105 E HN 0.544 nan 8.360 nan 0.000 0.487 106 E N 0.592 120.690 120.200 -0.170 0.000 2.427 106 E HA 0.081 4.431 4.350 0.000 0.000 0.196 106 E C 0.368 176.863 176.600 -0.175 0.000 1.028 106 E CA 0.050 56.358 56.400 -0.154 0.000 0.864 106 E CB 0.351 29.962 29.700 -0.149 0.000 0.813 106 E HN 0.054 nan 8.360 nan 0.000 0.514 107 L N 2.051 123.132 121.223 -0.236 0.000 2.334 107 L HA 0.181 4.521 4.340 0.000 0.000 0.277 107 L C 0.003 176.787 176.870 -0.144 0.000 1.075 107 L CA -0.736 53.970 54.840 -0.224 0.000 0.804 107 L CB 0.856 42.704 42.059 -0.352 0.000 1.174 107 L HN 0.061 nan 8.230 nan 0.000 0.438 108 D N -0.623 119.713 120.400 -0.106 0.000 2.442 108 D HA 0.219 4.859 4.640 0.000 0.000 0.254 108 D C 0.971 177.238 176.300 -0.056 0.000 1.069 108 D CA -0.333 53.621 54.000 -0.077 0.000 1.017 108 D CB 1.111 41.871 40.800 -0.066 0.000 1.172 108 D HN 0.443 nan 8.370 nan 0.000 0.561 109 S N -0.214 115.459 115.700 -0.046 0.000 2.407 109 S HA -0.308 4.162 4.470 0.000 0.000 0.235 109 S C 1.843 176.432 174.600 -0.018 0.000 1.036 109 S CA 1.601 59.783 58.200 -0.029 0.000 1.013 109 S CB -0.751 62.431 63.200 -0.030 0.000 0.820 109 S HN 0.442 nan 8.310 nan 0.000 0.476 110 S N 1.319 117.005 115.700 -0.023 0.000 2.387 110 S HA 0.013 4.483 4.470 0.000 0.000 0.221 110 S C 1.918 176.511 174.600 -0.012 0.000 1.041 110 S CA 0.693 58.885 58.200 -0.013 0.000 0.959 110 S CB -0.391 62.799 63.200 -0.016 0.000 0.843 110 S HN 0.721 nan 8.310 nan 0.000 0.488 111 E N 0.817 121.000 120.200 -0.028 0.000 2.072 111 E HA -0.124 4.226 4.350 0.000 0.000 0.191 111 E C 1.964 178.549 176.600 -0.024 0.000 0.985 111 E CA 0.961 57.340 56.400 -0.036 0.000 0.801 111 E CB -0.274 29.386 29.700 -0.067 0.000 0.750 111 E HN 0.324 nan 8.360 nan 0.000 0.452 112 L N 1.405 122.614 121.223 -0.024 0.000 2.191 112 L HA -0.120 4.220 4.340 0.000 0.000 0.212 112 L C 2.158 179.053 176.870 0.042 0.000 1.103 112 L CA 1.660 56.508 54.840 0.013 0.000 0.769 112 L CB -0.330 41.736 42.059 0.012 0.000 0.908 112 L HN -0.075 nan 8.230 nan 0.000 0.438 113 R N -1.308 119.209 120.500 0.029 0.000 2.276 113 R HA 0.119 4.459 4.340 0.000 0.000 0.196 113 R C 1.949 178.280 176.300 0.053 0.000 0.961 113 R CA 0.743 56.865 56.100 0.038 0.000 1.024 113 R CB 0.045 30.360 30.300 0.024 0.000 0.940 113 R HN 0.400 nan 8.270 nan 0.000 0.480 114 A N 0.778 123.628 122.820 0.051 0.000 1.930 114 A HA -0.003 4.317 4.320 0.000 0.000 0.215 114 A C 1.961 179.620 177.584 0.125 0.000 1.176 114 A CA 0.593 52.676 52.037 0.078 0.000 0.632 114 A CB -0.236 18.795 19.000 0.053 0.000 0.819 114 A HN 0.285 nan 8.150 nan 0.000 0.445 115 L N -1.278 119.995 121.223 0.083 0.000 2.093 115 L HA -0.145 4.195 4.340 0.000 0.000 0.208 115 L C 2.742 179.706 176.870 0.157 0.000 1.085 115 L CA 1.288 56.185 54.840 0.095 0.000 0.755 115 L CB -0.442 41.659 42.059 0.071 0.000 0.904 115 L HN 0.278 nan 8.230 nan 0.000 0.435 116 R N 0.641 121.210 120.500 0.115 0.000 2.096 116 R HA -0.126 4.214 4.340 0.000 0.000 0.229 116 R C 2.123 178.491 176.300 0.114 0.000 1.134 116 R CA 1.566 57.723 56.100 0.095 0.000 0.917 116 R CB -0.755 29.583 30.300 0.063 0.000 0.832 116 R HN 0.165 nan 8.270 nan 0.000 0.430 117 L N 0.261 121.545 121.223 0.103 0.000 2.651 117 L HA -0.172 4.168 4.340 0.000 0.000 0.236 117 L C 1.684 178.619 176.870 0.108 0.000 1.173 117 L CA 0.629 55.519 54.840 0.083 0.000 0.843 117 L CB -0.292 41.805 42.059 0.063 0.000 0.964 117 L HN 0.241 nan 8.230 nan 0.000 0.454 118 F N -0.137 119.823 119.950 0.016 0.000 2.298 118 F HA 0.045 4.572 4.527 -0.000 0.000 0.282 118 F C 2.485 178.295 175.800 0.016 0.000 1.045 118 F CA 0.960 58.971 58.000 0.017 0.000 1.280 118 F CB -0.108 38.906 39.000 0.023 0.000 1.114 118 F HN -0.046 nan 8.300 nan 0.000 0.546 119 A N -0.288 122.736 122.820 0.342 0.000 1.927 119 A HA -0.291 4.029 4.320 0.000 0.000 0.220 119 A C 1.969 179.602 177.584 0.081 0.000 1.185 119 A CA 1.917 54.079 52.037 0.208 0.000 0.639 119 A CB -1.867 17.217 19.000 0.140 0.000 0.820 119 A HN 0.569 nan 8.150 nan 0.000 0.451 120 C N 0.195 119.527 119.300 0.053 0.000 2.514 120 C HA 0.046 4.506 4.460 0.000 0.000 0.289 120 C C 2.061 177.033 174.990 -0.031 0.000 1.458 120 C CA 0.671 59.696 59.018 0.011 0.000 1.669 120 C CB -1.948 25.800 27.740 0.013 0.000 1.613 120 C HN 0.582 nan 8.230 nan 0.000 0.594 121 N N 0.520 119.175 118.700 -0.074 0.000 2.646 121 N HA 0.092 4.832 4.740 0.000 0.000 0.214 121 N C 1.457 176.903 175.510 -0.106 0.000 1.042 121 N CA 0.417 53.391 53.050 -0.128 0.000 0.925 121 N CB -0.416 37.916 38.487 -0.257 0.000 1.383 121 N HN 0.541 nan 8.380 nan 0.000 0.439 122 L N -0.694 120.468 121.223 -0.101 0.000 2.711 122 L HA 0.333 4.673 4.340 0.000 0.000 0.242 122 L C -0.168 176.695 176.870 -0.011 0.000 1.153 122 L CA 0.681 55.494 54.840 -0.046 0.000 0.898 122 L CB -0.557 41.505 42.059 0.005 0.000 1.044 122 L HN 0.119 nan 8.230 nan 0.000 0.437 123 N N 0.469 119.161 118.700 -0.013 0.000 3.466 123 N HA 0.115 4.855 4.740 0.000 0.000 0.217 123 N C -2.611 172.897 175.510 -0.003 0.000 1.265 123 N CA -0.560 52.489 53.050 -0.001 0.000 0.887 123 N CB 1.421 39.916 38.487 0.014 0.000 1.626 123 N HN -0.164 nan 8.380 nan 0.000 0.700 124 P HA 0.017 nan 4.420 nan 0.000 0.253 124 P C 0.604 177.903 177.300 -0.001 0.000 1.281 124 P CA 0.395 63.491 63.100 -0.008 0.000 0.792 124 P CB -0.024 31.669 31.700 -0.012 0.000 1.193 125 S N -1.654 114.047 115.700 0.002 0.000 2.597 125 S HA 0.195 4.665 4.470 0.000 0.000 0.224 125 S C 1.351 175.956 174.600 0.007 0.000 0.955 125 S CA -0.264 57.938 58.200 0.005 0.000 0.933 125 S CB -0.753 62.450 63.200 0.006 0.000 0.788 125 S HN 0.091 nan 8.310 nan 0.000 0.488 126 L N 1.356 122.584 121.223 0.009 0.000 2.609 126 L HA 0.212 4.552 4.340 0.000 0.000 0.230 126 L C 1.885 178.761 176.870 0.010 0.000 1.087 126 L CA 0.590 55.436 54.840 0.011 0.000 0.874 126 L CB 0.048 42.119 42.059 0.019 0.000 1.114 126 L HN 0.471 nan 8.230 nan 0.000 0.488 127 S N -1.581 114.124 115.700 0.008 0.000 2.786 127 S HA -0.044 4.426 4.470 0.000 0.000 0.223 127 S C 1.215 175.818 174.600 0.005 0.000 0.956 127 S CA 0.540 58.744 58.200 0.007 0.000 0.961 127 S CB -0.762 62.440 63.200 0.004 0.000 0.784 127 S HN 0.454 nan 8.310 nan 0.000 0.519 128 T N -3.710 110.846 114.554 0.004 0.000 3.252 128 T HA 0.730 5.080 4.350 0.000 0.000 0.286 128 T C 0.494 175.196 174.700 0.003 0.000 1.013 128 T CA 0.096 62.198 62.100 0.003 0.000 0.914 128 T CB 0.492 69.362 68.868 0.003 0.000 1.131 128 T HN 0.550 nan 8.240 nan 0.000 0.529 129 A N 1.001 123.822 122.820 0.002 0.000 2.504 129 A HA 0.554 4.874 4.320 0.000 0.000 0.233 129 A C -0.351 177.230 177.584 -0.004 0.000 1.079 129 A CA -0.329 51.707 52.037 -0.001 0.000 1.080 129 A CB 0.308 19.306 19.000 -0.002 0.000 1.144 129 A HN 0.461 nan 8.150 nan 0.000 0.491 130 L N 2.038 123.261 121.223 0.001 0.000 2.568 130 L HA 0.397 4.737 4.340 0.000 0.000 0.262 130 L C -0.265 176.609 176.870 0.007 0.000 0.980 130 L CA -0.411 54.430 54.840 0.003 0.000 0.882 130 L CB 2.119 44.183 42.059 0.007 0.000 1.198 130 L HN 0.342 nan 8.230 nan 0.000 0.425 131 S N 0.120 115.823 115.700 0.006 0.000 2.525 131 S HA 0.385 4.855 4.470 0.000 0.000 0.290 131 S C 0.297 174.904 174.600 0.011 0.000 1.152 131 S CA -0.962 57.243 58.200 0.008 0.000 1.072 131 S CB 1.668 64.871 63.200 0.005 0.000 1.027 131 S HN 0.466 nan 8.310 nan 0.000 0.500 132 E N 1.891 122.099 120.200 0.014 0.000 3.079 132 E HA 0.046 4.396 4.350 0.000 0.000 0.267 132 E C 0.520 177.129 176.600 0.014 0.000 1.509 132 E CA 0.143 56.553 56.400 0.017 0.000 1.630 132 E CB -1.047 28.664 29.700 0.017 0.000 1.373 132 E HN 0.790 nan 8.360 nan 0.000 0.439 133 S N -2.186 113.522 115.700 0.014 0.000 2.998 133 S HA 0.164 4.634 4.470 0.000 0.000 0.256 133 S C 0.244 174.855 174.600 0.017 0.000 0.970 133 S CA -0.619 57.589 58.200 0.013 0.000 1.238 133 S CB 0.371 63.576 63.200 0.009 0.000 1.170 133 S HN -0.021 nan 8.310 nan 0.000 0.663 134 S N 2.487 118.197 115.700 0.016 0.000 2.508 134 S HA 0.632 5.102 4.470 0.000 0.000 0.284 134 S C 0.086 174.700 174.600 0.022 0.000 1.192 134 S CA -0.708 57.498 58.200 0.010 0.000 1.070 134 S CB 0.891 64.088 63.200 -0.005 0.000 1.004 134 S HN 0.419 nan 8.310 nan 0.000 0.493 135 R N 0.919 121.432 120.500 0.022 0.000 2.774 135 R HA 0.205 4.545 4.340 0.000 0.000 0.269 135 R C 1.079 177.398 176.300 0.032 0.000 1.068 135 R CA -0.370 55.762 56.100 0.053 0.000 1.180 135 R CB -0.146 30.175 30.300 0.034 0.000 1.077 135 R HN 0.646 nan 8.270 nan 0.000 0.513 136 F N 1.785 121.682 119.950 -0.089 0.000 2.025 136 F HA -0.262 4.265 4.527 -0.000 0.000 0.297 136 F C 1.718 177.390 175.800 -0.214 0.000 1.132 136 F CA 2.086 60.007 58.000 -0.132 0.000 1.191 136 F CB -0.625 38.289 39.000 -0.142 0.000 0.963 136 F HN 0.194 nan 8.300 nan 0.000 0.481 137 V N 0.448 120.132 119.914 -0.384 0.000 2.495 137 V HA -0.380 3.740 4.120 0.000 0.000 0.260 137 V C 2.196 177.948 176.094 -0.570 0.000 1.097 137 V CA 2.351 64.196 62.300 -0.759 0.000 1.105 137 V CB -1.156 30.258 31.823 -0.681 0.000 0.678 137 V HN 0.496 nan 8.190 nan 0.000 0.469 138 E N -0.190 119.814 120.200 -0.325 0.000 2.030 138 E HA -0.035 4.315 4.350 0.000 0.000 0.189 138 E C 2.186 178.663 176.600 -0.204 0.000 0.974 138 E CA 0.885 57.167 56.400 -0.196 0.000 0.807 138 E CB -0.215 29.418 29.700 -0.111 0.000 0.771 138 E HN 0.524 nan 8.360 nan 0.000 0.451 139 L N 1.480 122.576 121.223 -0.211 0.000 2.197 139 L HA -0.225 4.115 4.340 0.000 0.000 0.215 139 L C 2.145 178.874 176.870 -0.235 0.000 1.095 139 L CA 0.824 55.562 54.840 -0.170 0.000 0.764 139 L CB -0.031 41.962 42.059 -0.111 0.000 0.897 139 L HN 0.004 nan 8.230 nan 0.000 0.436 140 V N -0.050 119.608 119.914 -0.426 0.000 2.270 140 V HA -0.304 3.816 4.120 0.000 0.000 0.245 140 V C 2.368 178.398 176.094 -0.106 0.000 1.043 140 V CA 1.982 64.070 62.300 -0.353 0.000 1.014 140 V CB -0.460 31.041 31.823 -0.537 0.000 0.645 140 V HN 0.411 nan 8.190 nan 0.000 0.447 141 L N 0.287 121.469 121.223 -0.068 0.000 2.127 141 L HA -0.189 4.151 4.340 0.000 0.000 0.211 141 L C 2.676 179.532 176.870 -0.022 0.000 1.089 141 L CA 1.532 56.364 54.840 -0.012 0.000 0.757 141 L CB -0.834 41.184 42.059 -0.068 0.000 0.899 141 L HN 0.389 nan 8.230 nan 0.000 0.434 142 A N 0.011 122.805 122.820 -0.043 0.000 1.930 142 A HA -0.106 4.214 4.320 0.000 0.000 0.217 142 A C 2.252 179.836 177.584 -0.001 0.000 1.175 142 A CA 1.138 53.162 52.037 -0.021 0.000 0.627 142 A CB -0.491 18.493 19.000 -0.027 0.000 0.815 142 A HN 0.358 nan 8.150 nan 0.000 0.443 143 L N -0.929 120.291 121.223 -0.005 0.000 2.156 143 L HA -0.133 4.207 4.340 0.000 0.000 0.208 143 L C 2.496 179.385 176.870 0.032 0.000 1.095 143 L CA 1.184 56.035 54.840 0.017 0.000 0.770 143 L CB -0.425 41.642 42.059 0.014 0.000 0.914 143 L HN 0.473 nan 8.230 nan 0.000 0.439 144 E N 0.042 120.267 120.200 0.041 0.000 2.204 144 E HA -0.188 4.162 4.350 0.000 0.000 0.195 144 E C 1.705 178.335 176.600 0.050 0.000 0.990 144 E CA 0.694 57.131 56.400 0.062 0.000 0.821 144 E CB 0.128 29.886 29.700 0.097 0.000 0.750 144 E HN 0.501 nan 8.360 nan 0.000 0.477 145 N N -0.130 118.594 118.700 0.039 0.000 2.290 145 N HA -0.081 4.659 4.740 0.000 0.000 0.179 145 N C 1.630 177.156 175.510 0.028 0.000 1.016 145 N CA 0.711 53.782 53.050 0.035 0.000 0.871 145 N CB 0.294 38.798 38.487 0.029 0.000 0.987 145 N HN 0.029 nan 8.380 nan 0.000 0.431 146 V N 0.173 120.103 119.914 0.026 0.000 3.573 146 V HA 0.145 4.265 4.120 0.000 0.000 0.270 146 V C 1.211 177.320 176.094 0.025 0.000 1.221 146 V CA 0.693 63.007 62.300 0.024 0.000 1.163 146 V CB -0.748 31.090 31.823 0.025 0.000 0.847 146 V HN 0.427 nan 8.190 nan 0.000 0.468 147 G N 0.734 109.550 108.800 0.027 0.000 2.212 147 G HA2 -0.230 3.730 3.960 0.000 0.000 0.255 147 G HA3 -0.230 3.730 3.960 0.000 0.000 0.255 147 G C 0.353 175.269 174.900 0.026 0.000 1.062 147 G CA 0.462 45.577 45.100 0.024 0.000 0.815 147 G HN 0.475 nan 8.290 nan 0.000 0.497 148 L N -1.269 119.974 121.223 0.033 0.000 2.590 148 L HA 0.385 4.725 4.340 0.000 0.000 0.227 148 L C 1.298 178.192 176.870 0.039 0.000 1.099 148 L CA 0.763 55.627 54.840 0.040 0.000 0.872 148 L CB 0.195 42.285 42.059 0.051 0.000 1.088 148 L HN 0.518 nan 8.230 nan 0.000 0.479 149 V N -3.972 115.964 119.914 0.037 0.000 3.165 149 V HA 0.957 5.077 4.120 0.000 0.000 0.309 149 V C -0.633 175.459 176.094 -0.003 0.000 1.267 149 V CA -0.253 62.068 62.300 0.035 0.000 1.067 149 V CB 1.736 33.611 31.823 0.087 0.000 1.082 149 V HN 0.173 nan 8.190 nan 0.000 0.451 150 S N -1.253 114.386 115.700 -0.101 0.000 2.703 150 S HA 0.378 4.848 4.470 0.000 0.000 0.270 150 S C -2.926 171.310 174.600 -0.607 0.000 0.972 150 S CA 0.039 58.086 58.200 -0.254 0.000 0.949 150 S CB 0.557 63.683 63.200 -0.123 0.000 1.209 150 S HN 0.915 nan 8.310 nan 0.000 0.464 151 P HA 0.238 nan 4.420 nan 0.000 0.247 151 P C 0.510 177.703 177.300 -0.178 0.000 1.225 151 P CA 0.431 63.166 63.100 -0.608 0.000 0.768 151 P CB -0.085 31.385 31.700 -0.383 0.000 1.020 152 S N -1.604 114.008 115.700 -0.147 0.000 2.632 152 S HA 0.118 4.588 4.470 0.000 0.000 0.237 152 S C 0.688 175.266 174.600 -0.036 0.000 1.037 152 S CA -0.064 58.097 58.200 -0.065 0.000 1.009 152 S CB 0.256 63.429 63.200 -0.044 0.000 0.974 152 S HN 0.070 nan 8.310 nan 0.000 0.544 153 S N 1.865 117.542 115.700 -0.039 0.000 2.317 153 S HA 0.226 4.696 4.470 0.000 0.000 0.144 153 S C 0.574 175.182 174.600 0.013 0.000 1.660 153 S CA -0.432 57.764 58.200 -0.006 0.000 1.273 153 S CB 0.120 63.317 63.200 -0.006 0.000 1.330 153 S HN 0.226 nan 8.310 nan 0.000 0.395 154 V N 1.577 121.518 119.914 0.045 0.000 3.541 154 V HA 0.099 4.219 4.120 0.000 0.000 0.267 154 V C 2.088 178.221 176.094 0.065 0.000 1.213 154 V CA 1.254 63.598 62.300 0.074 0.000 1.149 154 V CB -0.871 31.031 31.823 0.131 0.000 0.822 154 V HN 0.752 nan 8.190 nan 0.000 0.462 155 S N 1.760 117.489 115.700 0.050 0.000 2.377 155 S HA -0.291 4.179 4.470 0.000 0.000 0.224 155 S C 1.858 176.482 174.600 0.039 0.000 1.042 155 S CA 1.975 60.199 58.200 0.041 0.000 1.086 155 S CB -1.486 61.734 63.200 0.033 0.000 0.995 155 S HN 0.550 nan 8.310 nan 0.000 0.428 156 V N 2.257 122.197 119.914 0.044 0.000 2.311 156 V HA -0.244 3.876 4.120 0.000 0.000 0.259 156 V C 2.513 178.630 176.094 0.039 0.000 1.086 156 V CA 2.324 64.656 62.300 0.053 0.000 1.078 156 V CB -1.133 30.727 31.823 0.061 0.000 0.668 156 V HN 0.507 nan 8.190 nan 0.000 0.452 157 L N -0.016 121.229 121.223 0.037 0.000 2.049 157 L HA 0.151 4.491 4.340 0.000 0.000 0.203 157 L C 2.449 179.318 176.870 -0.002 0.000 1.074 157 L CA 2.058 56.912 54.840 0.024 0.000 0.749 157 L CB -1.047 41.056 42.059 0.074 0.000 0.907 157 L HN 0.195 nan 8.230 nan 0.000 0.439 158 A N 0.660 123.493 122.820 0.022 0.000 1.870 158 A HA -0.335 3.985 4.320 0.000 0.000 0.219 158 A C 1.674 179.246 177.584 -0.020 0.000 1.286 158 A CA 2.415 54.459 52.037 0.012 0.000 0.682 158 A CB -1.614 17.403 19.000 0.029 0.000 0.844 158 A HN 0.699 nan 8.150 nan 0.000 0.460 159 D N -0.859 119.534 120.400 -0.012 0.000 2.348 159 D HA -0.015 4.625 4.640 0.000 0.000 0.248 159 D C 1.175 177.431 176.300 -0.073 0.000 1.142 159 D CA 0.728 54.715 54.000 -0.021 0.000 0.904 159 D CB -0.365 40.442 40.800 0.011 0.000 0.901 159 D HN 0.587 nan 8.370 nan 0.000 0.523 160 M N -0.606 118.906 119.600 -0.145 0.000 2.534 160 M HA 0.153 4.633 4.480 0.000 0.000 0.263 160 M C 1.296 177.399 176.300 -0.328 0.000 1.152 160 M CA 0.442 55.511 55.300 -0.385 0.000 1.145 160 M CB 0.326 32.696 32.600 -0.384 0.000 1.333 160 M HN 0.003 nan 8.290 nan 0.000 0.477 161 L N -0.684 120.436 121.223 -0.171 0.000 2.145 161 L HA 0.027 4.367 4.340 0.000 0.000 0.201 161 L C 2.459 179.271 176.870 -0.097 0.000 1.075 161 L CA 0.695 55.458 54.840 -0.129 0.000 0.773 161 L CB -0.555 41.451 42.059 -0.088 0.000 0.936 161 L HN 0.229 nan 8.230 nan 0.000 0.451 162 R N -0.430 120.028 120.500 -0.069 0.000 2.261 162 R HA -0.165 4.175 4.340 0.000 0.000 0.236 162 R C 2.034 178.310 176.300 -0.041 0.000 1.141 162 R CA 1.561 57.636 56.100 -0.042 0.000 1.001 162 R CB -0.139 30.148 30.300 -0.022 0.000 0.866 162 R HN 0.276 nan 8.270 nan 0.000 0.468 163 T N 0.634 115.148 114.554 -0.068 0.000 2.732 163 T HA -0.015 4.335 4.350 0.000 0.000 0.261 163 T C 1.285 175.962 174.700 -0.038 0.000 1.040 163 T CA 0.601 62.675 62.100 -0.044 0.000 1.145 163 T CB 0.057 68.874 68.868 -0.086 0.000 0.866 163 T HN 0.103 nan 8.240 nan 0.000 0.427 164 L N 1.359 122.537 121.223 -0.074 0.000 2.700 164 L HA 0.146 4.486 4.340 0.000 0.000 0.240 164 L C 0.776 177.620 176.870 -0.043 0.000 1.162 164 L CA 0.969 55.776 54.840 -0.055 0.000 0.874 164 L CB -1.084 40.927 42.059 -0.079 0.000 1.001 164 L HN 0.355 nan 8.230 nan 0.000 0.447 165 R N -0.054 120.424 120.500 -0.037 0.000 3.776 165 R HA -0.189 4.151 4.340 0.000 0.000 0.312 165 R C 0.377 176.656 176.300 -0.036 0.000 1.181 165 R CA 0.467 56.549 56.100 -0.029 0.000 0.836 165 R CB -2.039 28.249 30.300 -0.020 0.000 1.324 165 R HN 0.411 nan 8.270 nan 0.000 0.501 166 R N 1.426 121.897 120.500 -0.049 0.000 4.017 166 R HA 0.185 4.525 4.340 0.000 0.000 0.272 166 R C 1.550 177.823 176.300 -0.045 0.000 1.516 166 R CA -0.576 55.492 56.100 -0.053 0.000 1.519 166 R CB 0.277 30.532 30.300 -0.075 0.000 1.422 166 R HN -0.074 nan 8.270 nan 0.000 0.719 167 L N 1.348 122.552 121.223 -0.032 0.000 2.054 167 L HA -0.339 4.001 4.340 0.000 0.000 0.220 167 L C 1.978 178.834 176.870 -0.023 0.000 1.081 167 L CA 2.060 56.887 54.840 -0.022 0.000 0.780 167 L CB -1.241 40.809 42.059 -0.015 0.000 0.893 167 L HN 0.498 nan 8.230 nan 0.000 0.438 168 D N 0.256 120.640 120.400 -0.028 0.000 2.177 168 D HA -0.269 4.371 4.640 0.000 0.000 0.189 168 D C 2.216 178.498 176.300 -0.031 0.000 1.002 168 D CA 1.358 55.341 54.000 -0.028 0.000 0.845 168 D CB -0.764 40.016 40.800 -0.035 0.000 0.960 168 D HN 0.212 nan 8.370 nan 0.000 0.447 169 L N 0.669 121.862 121.223 -0.050 0.000 2.042 169 L HA -0.130 4.210 4.340 0.000 0.000 0.210 169 L C 3.077 179.931 176.870 -0.027 0.000 1.076 169 L CA 1.010 55.817 54.840 -0.056 0.000 0.749 169 L CB -1.203 40.797 42.059 -0.097 0.000 0.893 169 L HN 0.373 nan 8.230 nan 0.000 0.432 170 C N -0.465 118.819 119.300 -0.026 0.000 2.401 170 C HA -0.256 4.204 4.460 0.000 0.000 0.276 170 C C 3.055 178.051 174.990 0.010 0.000 1.233 170 C CA 1.656 60.668 59.018 -0.009 0.000 1.753 170 C CB -0.773 26.958 27.740 -0.015 0.000 2.029 170 C HN 0.725 nan 8.230 nan 0.000 0.478 171 Q N -0.270 119.534 119.800 0.006 0.000 1.994 171 Q HA -0.243 4.097 4.340 0.000 0.000 0.198 171 Q C 2.320 178.338 176.000 0.031 0.000 0.976 171 Q CA 1.728 57.540 55.803 0.016 0.000 0.828 171 Q CB -0.727 28.016 28.738 0.008 0.000 0.894 171 Q HN 0.811 nan 8.270 nan 0.000 0.432 172 Q N -0.113 119.699 119.800 0.021 0.000 2.376 172 Q HA -0.160 4.180 4.340 0.000 0.000 0.211 172 Q C 1.512 177.551 176.000 0.064 0.000 0.986 172 Q CA 0.877 56.699 55.803 0.032 0.000 0.886 172 Q CB 0.096 28.835 28.738 0.002 0.000 0.927 172 Q HN 0.419 nan 8.270 nan 0.000 0.457 173 L N -0.982 120.281 121.223 0.067 0.000 2.607 173 L HA 0.098 4.438 4.340 0.000 0.000 0.228 173 L C 0.916 177.883 176.870 0.161 0.000 1.123 173 L CA 0.407 55.312 54.840 0.109 0.000 0.890 173 L CB 1.057 43.161 42.059 0.075 0.000 1.103 173 L HN 0.005 nan 8.230 nan 0.000 0.468 174 V N -1.939 118.044 119.914 0.114 0.000 3.572 174 V HA 0.117 4.237 4.120 0.000 0.000 0.260 174 V C 1.923 178.061 176.094 0.073 0.000 1.324 174 V CA 0.244 62.598 62.300 0.090 0.000 1.068 174 V CB 0.309 32.162 31.823 0.050 0.000 0.837 174 V HN 0.271 nan 8.190 nan 0.000 0.450 175 E N -0.023 120.229 120.200 0.086 0.000 2.268 175 E HA -0.212 4.138 4.350 0.000 0.000 0.195 175 E C 1.866 178.521 176.600 0.093 0.000 0.995 175 E CA 1.483 57.924 56.400 0.068 0.000 0.836 175 E CB -0.005 29.735 29.700 0.066 0.000 0.763 175 E HN 0.793 nan 8.360 nan 0.000 0.491 176 Y N 1.478 121.788 120.300 0.017 0.000 2.201 176 Y HA -0.061 4.489 4.550 -0.000 0.000 0.292 176 Y C 2.077 177.979 175.900 0.004 0.000 1.119 176 Y CA 1.498 59.609 58.100 0.019 0.000 1.127 176 Y CB -0.238 38.247 38.460 0.041 0.000 1.019 176 Y HN -0.120 nan 8.280 nan 0.000 0.514 177 E N 0.034 120.169 120.200 -0.107 0.000 2.339 177 E HA -0.293 4.057 4.350 0.000 0.000 0.201 177 E C 1.868 178.327 176.600 -0.234 0.000 1.015 177 E CA 1.596 57.863 56.400 -0.222 0.000 0.841 177 E CB -0.014 29.683 29.700 -0.004 0.000 0.754 177 E HN 0.713 nan 8.360 nan 0.000 0.508 178 Q N -0.331 119.370 119.800 -0.165 0.000 1.940 178 Q HA -0.114 4.226 4.340 0.000 0.000 0.200 178 Q C 2.248 178.144 176.000 -0.172 0.000 0.977 178 Q CA 0.910 56.638 55.803 -0.126 0.000 0.841 178 Q CB -0.153 28.555 28.738 -0.051 0.000 0.901 178 Q HN 0.258 nan 8.270 nan 0.000 0.446 179 Q N 0.691 120.412 119.800 -0.133 0.000 2.045 179 Q HA -0.282 4.058 4.340 0.000 0.000 0.215 179 Q C 2.119 178.017 176.000 -0.171 0.000 1.026 179 Q CA 1.923 57.662 55.803 -0.107 0.000 0.885 179 Q CB -0.208 28.503 28.738 -0.045 0.000 0.984 179 Q HN 0.271 nan 8.270 nan 0.000 0.414 180 E N 0.670 120.667 120.200 -0.338 0.000 2.021 180 E HA -0.256 4.094 4.350 0.000 0.000 0.200 180 E C 1.925 178.381 176.600 -0.241 0.000 1.015 180 E CA 1.464 57.645 56.400 -0.363 0.000 0.824 180 E CB -0.213 29.023 29.700 -0.774 0.000 0.762 180 E HN 0.373 nan 8.360 nan 0.000 0.454 181 Q N -0.495 119.126 119.800 -0.299 0.000 2.576 181 Q HA -0.127 4.213 4.340 0.000 0.000 0.218 181 Q C 1.193 177.011 176.000 -0.303 0.000 0.983 181 Q CA 0.766 56.438 55.803 -0.219 0.000 0.920 181 Q CB 0.079 28.692 28.738 -0.208 0.000 0.973 181 Q HN 0.258 nan 8.270 nan 0.000 0.528 182 A N 0.876 123.520 122.820 -0.294 0.000 2.984 182 A HA -0.008 4.312 4.320 0.000 0.000 0.212 182 A C 1.605 179.015 177.584 -0.290 0.000 2.164 182 A CA 0.544 52.318 52.037 -0.439 0.000 0.982 182 A CB -0.601 18.280 19.000 -0.199 0.000 1.352 182 A HN 0.431 nan 8.150 nan 0.000 0.491 183 R N -1.283 119.194 120.500 -0.039 0.000 2.234 183 R HA -0.319 4.021 4.340 0.000 0.000 0.241 183 R C 1.699 178.131 176.300 0.221 0.000 1.115 183 R CA 2.431 58.608 56.100 0.129 0.000 0.913 183 R CB -1.526 28.873 30.300 0.164 0.000 0.911 183 R HN 0.488 nan 8.270 nan 0.000 0.430 184 Y N 2.094 122.402 120.300 0.013 0.000 2.940 184 Y HA -0.182 4.368 4.550 -0.000 0.000 0.313 184 Y C 0.978 176.807 175.900 -0.119 0.000 1.178 184 Y CA 0.966 58.982 58.100 -0.140 0.000 1.441 184 Y CB 0.035 38.348 38.460 -0.245 0.000 0.997 184 Y HN 0.250 nan 8.280 nan 0.000 0.553 185 R N -3.439 117.040 120.500 -0.036 0.000 2.771 185 R HA 0.032 4.372 4.340 0.000 0.000 0.177 185 R C 1.209 177.633 176.300 0.207 0.000 0.937 185 R CA 0.375 56.441 56.100 -0.056 0.000 1.536 185 R CB -0.338 29.860 30.300 -0.170 0.000 1.696 185 R HN 0.439 nan 8.270 nan 0.000 0.550 186 Y N -0.329 120.005 120.300 0.057 0.000 2.509 186 Y HA 0.046 4.596 4.550 -0.000 0.000 0.270 186 Y C 2.349 178.285 175.900 0.059 0.000 1.103 186 Y CA 0.153 58.281 58.100 0.045 0.000 1.278 186 Y CB 0.520 39.002 38.460 0.037 0.000 1.087 186 Y HN 0.064 nan 8.280 nan 0.000 0.542 187 C N -0.384 119.074 119.300 0.264 0.000 2.568 187 C HA -0.028 4.432 4.460 0.000 0.000 0.284 187 C C 1.809 176.863 174.990 0.106 0.000 1.338 187 C CA 0.265 59.375 59.018 0.153 0.000 1.724 187 C CB -1.009 26.809 27.740 0.130 0.000 2.131 187 C HN 0.464 nan 8.230 nan 0.000 0.513 188 Y N 1.674 121.991 120.300 0.028 0.000 2.497 188 Y HA 0.305 4.855 4.550 0.000 0.000 0.345 188 Y C 1.474 177.363 175.900 -0.019 0.000 1.204 188 Y CA 0.377 58.471 58.100 -0.009 0.000 1.265 188 Y CB -0.995 37.426 38.460 -0.065 0.000 1.121 188 Y HN 0.440 nan 8.280 nan 0.000 0.493 189 A N 0.562 123.464 122.820 0.135 0.000 2.984 189 A HA 0.562 4.882 4.320 0.000 0.000 0.212 189 A C 1.491 179.103 177.584 0.047 0.000 2.164 189 A CA 0.249 52.340 52.037 0.091 0.000 0.982 189 A CB -0.951 18.119 19.000 0.117 0.000 1.352 189 A HN 0.222 nan 8.150 nan 0.000 0.491 190 A N 0.510 123.348 122.820 0.031 0.000 3.029 190 A HA 0.550 4.870 4.320 0.000 0.000 0.251 190 A C 0.320 177.905 177.584 0.001 0.000 1.749 190 A CA 0.691 52.733 52.037 0.009 0.000 1.386 190 A CB -1.526 17.473 19.000 -0.002 0.000 1.043 190 A HN 1.570 nan 8.150 nan 0.000 0.638 191 S N 0.000 115.700 115.700 0.000 0.000 2.498 191 S HA 0.000 4.470 4.470 0.000 0.000 0.327 191 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 191 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 191 S HN 0.000 nan 8.310 nan 0.000 0.517