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 2b05_1_B DATA FIRST_RESID 2 DATA SEQUENCE VDREQLVQKA RLAEQAERYD DMAAAMKNVT ELNEPLSNEE RNLLSVAYKN DATA SEQUENCE VVGARRSSWR VISSIEQKTS ADGNEKKIEM VRAYREKIEK ELEAVCQDVL DATA SEQUENCE SLLDNYLIKN CSETQYESKV FYLKMKGDYY RYLAEVATGE KRATVVESSE DATA SEQUENCE KAYSEAHEIS KEHMQPTHPI RLGLALNYSV FYYEIQNAPE QACHLAKTAF DATA SEQUENCE DDAIAELDTL NEDSYKDSTL IMQLLRDNLT LWT 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.089 176.094 -0.008 0.000 1.182 2 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 2 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 3 D N 3.415 123.809 120.400 -0.009 0.000 2.414 3 D HA 0.374 5.013 4.640 -0.003 0.000 0.232 3 D C 1.019 177.313 176.300 -0.010 0.000 1.070 3 D CA -0.559 53.436 54.000 -0.008 0.000 0.839 3 D CB 1.935 42.731 40.800 -0.007 0.000 1.079 3 D HN 0.501 nan 8.370 nan 0.000 0.521 4 R N 2.667 123.160 120.500 -0.010 0.000 2.091 4 R HA -0.211 4.128 4.340 -0.003 0.000 0.238 4 R C 1.845 178.140 176.300 -0.009 0.000 1.136 4 R CA 2.172 58.265 56.100 -0.012 0.000 0.959 4 R CB -0.021 30.272 30.300 -0.011 0.000 0.856 4 R HN 0.576 nan 8.270 nan 0.000 0.437 5 E N 0.118 120.314 120.200 -0.007 0.000 2.077 5 E HA -0.205 4.143 4.350 -0.003 0.000 0.193 5 E C 1.836 178.433 176.600 -0.006 0.000 0.989 5 E CA 1.560 57.956 56.400 -0.006 0.000 0.800 5 E CB -0.922 28.774 29.700 -0.005 0.000 0.746 5 E HN 0.462 nan 8.360 nan 0.000 0.452 6 Q N -0.510 119.286 119.800 -0.007 0.000 2.124 6 Q HA 0.003 4.342 4.340 -0.003 0.000 0.202 6 Q C 2.640 178.635 176.000 -0.009 0.000 0.977 6 Q CA 1.308 57.106 55.803 -0.008 0.000 0.850 6 Q CB -0.482 28.252 28.738 -0.008 0.000 0.901 6 Q HN 0.775 nan 8.270 nan 0.000 0.429 7 L N -0.409 120.808 121.223 -0.010 0.000 2.083 7 L HA -0.132 4.206 4.340 -0.003 0.000 0.209 7 L C 2.387 179.253 176.870 -0.006 0.000 1.083 7 L CA 1.010 55.844 54.840 -0.010 0.000 0.752 7 L CB -0.495 41.556 42.059 -0.014 0.000 0.899 7 L HN 0.211 nan 8.230 nan 0.000 0.433 8 V N -0.412 119.500 119.914 -0.004 0.000 2.453 8 V HA -0.287 3.832 4.120 -0.003 0.000 0.247 8 V C 3.047 179.142 176.094 0.002 0.000 1.048 8 V CA 2.122 64.423 62.300 0.001 0.000 1.049 8 V CB -1.033 30.790 31.823 0.001 0.000 0.672 8 V HN 0.606 nan 8.190 nan 0.000 0.457 9 Q N -0.059 119.739 119.800 -0.002 0.000 2.119 9 Q HA -0.233 4.105 4.340 -0.003 0.000 0.201 9 Q C 2.311 178.307 176.000 -0.006 0.000 0.972 9 Q CA 1.872 57.673 55.803 -0.003 0.000 0.847 9 Q CB -0.601 28.134 28.738 -0.005 0.000 0.903 9 Q HN 0.500 nan 8.270 nan 0.000 0.433 10 K N 0.145 120.540 120.400 -0.009 0.000 2.057 10 K HA 0.014 4.333 4.320 -0.003 0.000 0.207 10 K C 2.335 178.926 176.600 -0.014 0.000 1.049 10 K CA 1.404 57.683 56.287 -0.014 0.000 0.931 10 K CB -0.693 31.797 32.500 -0.016 0.000 0.714 10 K HN 0.515 nan 8.250 nan 0.000 0.440 11 A N 1.367 124.184 122.820 -0.005 0.000 1.940 11 A HA -0.177 4.142 4.320 -0.003 0.000 0.219 11 A C 2.209 179.798 177.584 0.008 0.000 1.176 11 A CA 1.541 53.581 52.037 0.004 0.000 0.631 11 A CB -0.399 18.612 19.000 0.019 0.000 0.814 11 A HN 0.348 nan 8.150 nan 0.000 0.446 12 R N -0.808 119.697 120.500 0.007 0.000 2.092 12 R HA 0.058 4.396 4.340 -0.003 0.000 0.231 12 R C 2.035 178.332 176.300 -0.005 0.000 1.119 12 R CA 1.117 57.223 56.100 0.010 0.000 0.970 12 R CB -0.406 29.899 30.300 0.009 0.000 0.864 12 R HN 0.493 nan 8.270 nan 0.000 0.440 13 L N 0.069 121.283 121.223 -0.015 0.000 2.027 13 L HA -0.131 4.207 4.340 -0.003 0.000 0.206 13 L C 2.635 179.475 176.870 -0.050 0.000 1.074 13 L CA 1.216 56.039 54.840 -0.027 0.000 0.745 13 L CB -0.512 41.532 42.059 -0.026 0.000 0.898 13 L HN 0.240 nan 8.230 nan 0.000 0.433 14 A N -0.378 122.408 122.820 -0.058 0.000 1.933 14 A HA -0.270 4.048 4.320 -0.003 0.000 0.218 14 A C 2.213 179.700 177.584 -0.162 0.000 1.175 14 A CA 1.882 53.858 52.037 -0.103 0.000 0.628 14 A CB -0.517 18.431 19.000 -0.086 0.000 0.814 14 A HN 0.493 nan 8.150 nan 0.000 0.444 15 E N -0.283 119.864 120.200 -0.088 0.000 2.051 15 E HA -0.279 4.069 4.350 -0.003 0.000 0.192 15 E C 2.144 178.698 176.600 -0.078 0.000 0.991 15 E CA 1.524 57.889 56.400 -0.058 0.000 0.799 15 E CB -0.208 29.530 29.700 0.064 0.000 0.748 15 E HN 0.745 nan 8.360 nan 0.000 0.449 16 Q N -0.465 119.308 119.800 -0.045 0.000 2.181 16 Q HA -0.132 4.206 4.340 -0.003 0.000 0.205 16 Q C 1.803 177.761 176.000 -0.070 0.000 0.980 16 Q CA 1.394 57.175 55.803 -0.038 0.000 0.862 16 Q CB -0.055 28.671 28.738 -0.020 0.000 0.905 16 Q HN 0.326 nan 8.270 nan 0.000 0.429 17 A N 0.289 123.043 122.820 -0.111 0.000 2.275 17 A HA 0.005 4.323 4.320 -0.003 0.000 0.212 17 A C -0.057 177.416 177.584 -0.185 0.000 1.201 17 A CA 0.057 52.024 52.037 -0.117 0.000 0.843 17 A CB 0.049 18.989 19.000 -0.101 0.000 0.873 17 A HN 0.382 nan 8.150 nan 0.000 0.492 18 E N -0.778 119.238 120.200 -0.307 0.000 2.320 18 E HA -0.203 4.146 4.350 -0.003 0.000 0.234 18 E C -0.492 175.715 176.600 -0.655 0.000 1.183 18 E CA 0.409 56.464 56.400 -0.574 0.000 0.713 18 E CB -1.285 28.285 29.700 -0.218 0.000 1.226 18 E HN 0.660 nan 8.360 nan 0.000 0.382 19 R N 0.688 120.830 120.500 -0.596 0.000 2.505 19 R HA 0.189 4.527 4.340 -0.003 0.000 0.284 19 R C 0.115 176.217 176.300 -0.330 0.000 1.324 19 R CA -0.336 55.556 56.100 -0.346 0.000 1.432 19 R CB 0.290 30.477 30.300 -0.188 0.000 1.107 19 R HN 0.157 nan 8.270 nan 0.000 0.587 20 Y N 0.221 120.497 120.300 -0.040 0.000 2.373 20 Y HA -0.154 4.395 4.550 -0.003 0.000 0.293 20 Y C 1.614 177.447 175.900 -0.113 0.000 1.129 20 Y CA 0.865 58.926 58.100 -0.065 0.000 1.226 20 Y CB 0.110 38.541 38.460 -0.050 0.000 1.000 20 Y HN 0.357 nan 8.280 nan 0.000 0.549 21 D N 0.181 120.589 120.400 0.013 0.000 2.097 21 D HA -0.169 4.470 4.640 -0.003 0.000 0.195 21 D C 1.604 177.861 176.300 -0.073 0.000 0.989 21 D CA 1.616 55.585 54.000 -0.051 0.000 0.827 21 D CB -0.368 40.414 40.800 -0.030 0.000 0.966 21 D HN 0.294 nan 8.370 nan 0.000 0.456 22 D N -0.081 120.282 120.400 -0.062 0.000 2.144 22 D HA -0.123 4.516 4.640 -0.003 0.000 0.199 22 D C 2.029 178.295 176.300 -0.056 0.000 0.984 22 D CA 0.460 54.425 54.000 -0.058 0.000 0.834 22 D CB -0.267 40.495 40.800 -0.063 0.000 0.955 22 D HN 0.206 nan 8.370 nan 0.000 0.465 23 M N 0.220 119.789 119.600 -0.052 0.000 2.132 23 M HA -0.110 4.368 4.480 -0.003 0.000 0.263 23 M C 1.983 178.255 176.300 -0.046 0.000 1.065 23 M CA 1.340 56.627 55.300 -0.020 0.000 1.122 23 M CB 0.107 32.735 32.600 0.047 0.000 1.365 23 M HN 0.005 nan 8.290 nan 0.000 0.411 24 A N -0.009 122.722 122.820 -0.148 0.000 1.930 24 A HA 0.001 4.319 4.320 -0.003 0.000 0.217 24 A C 2.218 179.710 177.584 -0.153 0.000 1.175 24 A CA 1.647 53.478 52.037 -0.344 0.000 0.627 24 A CB -0.907 17.549 19.000 -0.908 0.000 0.815 24 A HN 0.610 nan 8.150 nan 0.000 0.443 25 A N -0.152 122.606 122.820 -0.104 0.000 1.898 25 A HA 0.232 4.550 4.320 -0.003 0.000 0.216 25 A C 2.468 180.041 177.584 -0.017 0.000 1.181 25 A CA 1.844 53.857 52.037 -0.040 0.000 0.620 25 A CB -0.884 18.093 19.000 -0.037 0.000 0.819 25 A HN 0.954 nan 8.150 nan 0.000 0.442 26 A N -1.027 121.781 122.820 -0.021 0.000 1.898 26 A HA -0.053 4.265 4.320 -0.003 0.000 0.216 26 A C 2.099 179.683 177.584 -0.001 0.000 1.181 26 A CA 1.856 53.886 52.037 -0.012 0.000 0.620 26 A CB -0.415 18.578 19.000 -0.012 0.000 0.819 26 A HN 0.394 nan 8.150 nan 0.000 0.442 27 M N -0.320 119.293 119.600 0.020 0.000 2.319 27 M HA -0.030 4.448 4.480 -0.003 0.000 0.265 27 M C 1.963 178.288 176.300 0.041 0.000 1.068 27 M CA 1.598 56.925 55.300 0.045 0.000 1.118 27 M CB -1.059 31.597 32.600 0.092 0.000 1.395 27 M HN 0.614 nan 8.290 nan 0.000 0.435 28 K N 0.466 120.907 120.400 0.068 0.000 2.026 28 K HA -0.190 4.128 4.320 -0.003 0.000 0.208 28 K C 1.955 178.507 176.600 -0.080 0.000 1.048 28 K CA 1.453 57.756 56.287 0.027 0.000 0.929 28 K CB -0.121 32.439 32.500 0.100 0.000 0.713 28 K HN 0.119 nan 8.250 nan 0.000 0.439 29 N N 0.657 119.326 118.700 -0.053 0.000 2.104 29 N HA -0.151 4.587 4.740 -0.003 0.000 0.190 29 N C 1.695 177.148 175.510 -0.095 0.000 1.024 29 N CA 1.460 54.467 53.050 -0.072 0.000 0.853 29 N CB -0.215 38.248 38.487 -0.040 0.000 1.008 29 N HN 0.097 nan 8.380 nan 0.000 0.424 30 V N 0.452 120.323 119.914 -0.071 0.000 2.261 30 V HA -0.209 3.909 4.120 -0.003 0.000 0.246 30 V C 2.280 178.302 176.094 -0.121 0.000 1.047 30 V CA 2.083 64.342 62.300 -0.069 0.000 1.015 30 V CB -1.113 30.691 31.823 -0.032 0.000 0.642 30 V HN 0.363 nan 8.190 nan 0.000 0.446 31 T N -0.272 114.187 114.554 -0.159 0.000 2.699 31 T HA -0.260 4.088 4.350 -0.003 0.000 0.268 31 T C 1.682 176.050 174.700 -0.554 0.000 1.036 31 T CA 1.782 63.718 62.100 -0.272 0.000 1.147 31 T CB -0.359 68.344 68.868 -0.275 0.000 0.862 31 T HN 0.584 nan 8.240 nan 0.000 0.446 32 E N 0.487 120.322 120.200 -0.609 0.000 2.463 32 E HA 0.022 4.371 4.350 -0.003 0.000 0.201 32 E C 1.583 178.009 176.600 -0.291 0.000 1.045 32 E CA 0.306 56.251 56.400 -0.759 0.000 0.872 32 E CB -0.241 29.220 29.700 -0.398 0.000 0.797 32 E HN 0.480 nan 8.360 nan 0.000 0.538 33 L N 0.160 121.277 121.223 -0.177 0.000 2.599 33 L HA 0.036 4.375 4.340 -0.003 0.000 0.230 33 L C 0.609 177.485 176.870 0.009 0.000 1.141 33 L CA -0.070 54.739 54.840 -0.052 0.000 0.877 33 L CB -0.223 41.810 42.059 -0.043 0.000 1.009 33 L HN 0.189 nan 8.230 nan 0.000 0.447 34 N N -0.104 118.611 118.700 0.026 0.000 2.782 34 N HA -0.192 4.546 4.740 -0.003 0.000 0.251 34 N C -0.120 175.437 175.510 0.078 0.000 1.101 34 N CA 1.201 54.346 53.050 0.159 0.000 0.764 34 N CB -0.853 37.750 38.487 0.195 0.000 1.122 34 N HN 0.581 nan 8.380 nan 0.000 0.561 35 E N -0.510 119.711 120.200 0.034 0.000 2.244 35 E HA 0.705 5.053 4.350 -0.003 0.000 0.266 35 E C -2.502 174.112 176.600 0.023 0.000 0.914 35 E CA -1.259 55.155 56.400 0.023 0.000 0.794 35 E CB 0.482 30.188 29.700 0.010 0.000 1.210 35 E HN 0.237 nan 8.360 nan 0.000 0.414 36 P HA 0.280 nan 4.420 nan 0.000 0.270 36 P C -0.848 176.475 177.300 0.037 0.000 1.227 36 P CA -0.609 62.517 63.100 0.043 0.000 0.788 36 P CB 0.369 32.089 31.700 0.033 0.000 0.926 37 L N 0.880 122.143 121.223 0.067 0.000 2.309 37 L HA 0.307 4.646 4.340 -0.003 0.000 0.282 37 L C 0.876 177.749 176.870 0.005 0.000 1.036 37 L CA -0.062 54.806 54.840 0.046 0.000 0.806 37 L CB 0.776 42.894 42.059 0.097 0.000 1.220 37 L HN 0.482 nan 8.230 nan 0.000 0.429 38 S N 1.901 117.592 115.700 -0.014 0.000 2.606 38 S HA 0.023 4.491 4.470 -0.003 0.000 0.257 38 S C 1.134 175.686 174.600 -0.079 0.000 1.327 38 S CA 0.107 58.284 58.200 -0.038 0.000 0.984 38 S CB 0.258 63.441 63.200 -0.027 0.000 0.941 38 S HN 0.656 nan 8.310 nan 0.000 0.576 39 N N 0.836 119.480 118.700 -0.094 0.000 2.061 39 N HA -0.213 4.525 4.740 -0.003 0.000 0.193 39 N C 1.726 177.166 175.510 -0.116 0.000 1.030 39 N CA 2.114 55.081 53.050 -0.140 0.000 0.856 39 N CB -0.454 37.975 38.487 -0.097 0.000 1.023 39 N HN 0.810 nan 8.380 nan 0.000 0.424 40 E N 0.150 120.315 120.200 -0.059 0.000 2.051 40 E HA -0.195 4.153 4.350 -0.003 0.000 0.192 40 E C 1.568 178.159 176.600 -0.015 0.000 0.991 40 E CA 1.115 57.498 56.400 -0.027 0.000 0.799 40 E CB -0.071 29.622 29.700 -0.010 0.000 0.748 40 E HN 0.516 nan 8.360 nan 0.000 0.449 41 E N 0.132 120.323 120.200 -0.016 0.000 2.077 41 E HA -0.194 4.155 4.350 -0.003 0.000 0.193 41 E C 2.288 178.904 176.600 0.026 0.000 0.989 41 E CA 0.878 57.284 56.400 0.010 0.000 0.800 41 E CB -0.057 29.648 29.700 0.010 0.000 0.746 41 E HN 0.111 nan 8.360 nan 0.000 0.452 42 R N 0.614 121.091 120.500 -0.038 0.000 2.083 42 R HA -0.125 4.214 4.340 -0.003 0.000 0.237 42 R C 2.070 178.391 176.300 0.035 0.000 1.137 42 R CA 1.508 57.568 56.100 -0.067 0.000 0.951 42 R CB -0.036 29.962 30.300 -0.502 0.000 0.851 42 R HN 0.131 nan 8.270 nan 0.000 0.434 43 N N 0.555 119.245 118.700 -0.018 0.000 2.120 43 N HA -0.164 4.574 4.740 -0.003 0.000 0.188 43 N C 1.839 177.442 175.510 0.155 0.000 1.024 43 N CA 1.164 54.288 53.050 0.124 0.000 0.852 43 N CB -0.255 38.275 38.487 0.072 0.000 1.003 43 N HN 0.213 nan 8.380 nan 0.000 0.424 44 L N 0.264 121.553 121.223 0.110 0.000 2.042 44 L HA -0.158 4.180 4.340 -0.003 0.000 0.210 44 L C 2.310 179.274 176.870 0.157 0.000 1.076 44 L CA 0.698 55.608 54.840 0.117 0.000 0.749 44 L CB -0.453 41.654 42.059 0.080 0.000 0.893 44 L HN 0.138 nan 8.230 nan 0.000 0.432 45 L N -0.791 120.541 121.223 0.182 0.000 2.046 45 L HA -0.211 4.128 4.340 -0.003 0.000 0.208 45 L C 2.745 179.809 176.870 0.324 0.000 1.077 45 L CA 2.080 57.070 54.840 0.251 0.000 0.747 45 L CB -0.514 41.687 42.059 0.237 0.000 0.896 45 L HN 0.221 nan 8.230 nan 0.000 0.432 46 S N -1.450 114.451 115.700 0.336 0.000 2.355 46 S HA -0.139 4.330 4.470 -0.003 0.000 0.222 46 S C 1.993 176.753 174.600 0.267 0.000 1.031 46 S CA 1.417 59.827 58.200 0.350 0.000 0.993 46 S CB -0.496 62.972 63.200 0.446 0.000 0.859 46 S HN 0.287 nan 8.310 nan 0.000 0.453 47 V N 2.443 122.480 119.914 0.206 0.000 2.324 47 V HA -0.188 3.930 4.120 -0.003 0.000 0.250 47 V C 2.920 179.051 176.094 0.060 0.000 1.060 47 V CA 1.911 64.280 62.300 0.115 0.000 1.042 47 V CB -1.473 30.419 31.823 0.115 0.000 0.650 47 V HN 0.642 nan 8.190 nan 0.000 0.450 48 A N -1.074 121.825 122.820 0.132 0.000 1.845 48 A HA -0.222 4.096 4.320 -0.003 0.000 0.215 48 A C 2.066 179.653 177.584 0.004 0.000 1.195 48 A CA 1.961 54.052 52.037 0.090 0.000 0.616 48 A CB -0.846 18.187 19.000 0.054 0.000 0.832 48 A HN 0.550 nan 8.150 nan 0.000 0.443 49 Y N -0.283 120.074 120.300 0.096 0.000 2.352 49 Y HA -0.120 4.429 4.550 -0.003 0.000 0.292 49 Y C 2.389 178.394 175.900 0.176 0.000 1.136 49 Y CA 1.707 59.877 58.100 0.118 0.000 1.227 49 Y CB -0.101 38.400 38.460 0.067 0.000 0.991 49 Y HN 0.310 nan 8.280 nan 0.000 0.545 50 K N 0.569 121.136 120.400 0.280 0.000 2.057 50 K HA -0.150 4.168 4.320 -0.003 0.000 0.207 50 K C 1.688 178.258 176.600 -0.050 0.000 1.049 50 K CA 1.621 57.988 56.287 0.132 0.000 0.931 50 K CB -0.178 32.374 32.500 0.087 0.000 0.714 50 K HN 0.205 nan 8.250 nan 0.000 0.440 51 N N -0.261 118.330 118.700 -0.181 0.000 2.171 51 N HA -0.108 4.630 4.740 -0.003 0.000 0.184 51 N C 1.707 177.131 175.510 -0.144 0.000 1.021 51 N CA 1.299 54.144 53.050 -0.342 0.000 0.854 51 N CB -0.010 37.855 38.487 -1.036 0.000 0.994 51 N HN -0.004 nan 8.380 nan 0.000 0.426 52 V N 0.956 120.838 119.914 -0.054 0.000 2.295 52 V HA -0.143 3.975 4.120 -0.003 0.000 0.246 52 V C 2.371 178.482 176.094 0.030 0.000 1.049 52 V CA 1.235 63.541 62.300 0.009 0.000 1.024 52 V CB -0.443 31.363 31.823 -0.028 0.000 0.648 52 V HN 0.094 nan 8.190 nan 0.000 0.447 53 V N 0.544 120.496 119.914 0.064 0.000 2.488 53 V HA -0.041 4.077 4.120 -0.003 0.000 0.246 53 V C 2.449 178.474 176.094 -0.115 0.000 1.046 53 V CA 1.970 64.282 62.300 0.019 0.000 1.053 53 V CB -0.437 31.450 31.823 0.106 0.000 0.679 53 V HN 0.567 nan 8.190 nan 0.000 0.458 54 G N -0.336 108.379 108.800 -0.141 0.000 2.469 54 G HA2 -0.285 3.674 3.960 -0.003 0.000 0.219 54 G HA3 -0.285 3.674 3.960 -0.003 0.000 0.219 54 G C 1.731 176.579 174.900 -0.087 0.000 1.150 54 G CA 1.113 46.118 45.100 -0.159 0.000 0.763 54 G HN 0.709 nan 8.290 nan 0.000 0.561 55 A N 0.436 123.228 122.820 -0.046 0.000 1.930 55 A HA 0.088 4.406 4.320 -0.003 0.000 0.217 55 A C 2.475 180.062 177.584 0.005 0.000 1.175 55 A CA 1.711 53.744 52.037 -0.006 0.000 0.627 55 A CB -0.272 18.741 19.000 0.021 0.000 0.815 55 A HN 0.315 nan 8.150 nan 0.000 0.443 56 R N -0.458 120.040 120.500 -0.003 0.000 2.073 56 R HA 0.036 4.375 4.340 -0.003 0.000 0.229 56 R C 2.341 178.664 176.300 0.038 0.000 1.120 56 R CA 1.402 57.511 56.100 0.015 0.000 0.967 56 R CB -0.277 30.028 30.300 0.009 0.000 0.862 56 R HN 0.512 nan 8.270 nan 0.000 0.436 57 R N -0.585 119.898 120.500 -0.029 0.000 2.081 57 R HA -0.082 4.257 4.340 -0.003 0.000 0.235 57 R C 2.400 178.752 176.300 0.086 0.000 1.131 57 R CA 1.644 57.731 56.100 -0.021 0.000 0.960 57 R CB -0.410 29.790 30.300 -0.167 0.000 0.856 57 R HN 0.130 nan 8.270 nan 0.000 0.436 58 S N 0.092 115.817 115.700 0.041 0.000 2.368 58 S HA -0.115 4.354 4.470 -0.003 0.000 0.224 58 S C 1.934 176.586 174.600 0.087 0.000 1.029 58 S CA 1.601 59.836 58.200 0.059 0.000 0.988 58 S CB -0.064 63.151 63.200 0.025 0.000 0.838 58 S HN 0.259 nan 8.310 nan 0.000 0.462 59 S N 0.139 115.886 115.700 0.079 0.000 2.356 59 S HA -0.124 4.344 4.470 -0.003 0.000 0.223 59 S C 1.231 175.881 174.600 0.084 0.000 1.032 59 S CA 1.328 59.567 58.200 0.064 0.000 1.005 59 S CB -0.684 62.533 63.200 0.028 0.000 0.867 59 S HN 0.793 nan 8.310 nan 0.000 0.449 60 W N 2.789 124.057 121.300 -0.054 0.000 2.318 60 W HA -0.172 4.486 4.660 -0.003 0.000 0.313 60 W C 2.376 178.886 176.519 -0.015 0.000 1.221 60 W CA 1.526 58.845 57.345 -0.044 0.000 1.266 60 W CB -0.221 29.217 29.460 -0.037 0.000 1.150 60 W HN 0.141 nan 8.180 nan 0.000 0.496 61 R N -0.590 120.088 120.500 0.298 0.000 2.073 61 R HA -0.180 4.158 4.340 -0.003 0.000 0.234 61 R C 1.947 178.230 176.300 -0.029 0.000 1.134 61 R CA 2.080 58.267 56.100 0.145 0.000 0.952 61 R CB -1.099 29.323 30.300 0.203 0.000 0.850 61 R HN 0.184 nan 8.270 nan 0.000 0.433 62 V N 1.470 121.384 119.914 -0.001 0.000 2.343 62 V HA -0.240 3.879 4.120 -0.003 0.000 0.247 62 V C 2.326 178.381 176.094 -0.064 0.000 1.051 62 V CA 1.471 63.761 62.300 -0.016 0.000 1.036 62 V CB -0.430 31.404 31.823 0.019 0.000 0.654 62 V HN 0.235 nan 8.190 nan 0.000 0.451 63 I N 0.538 121.046 120.570 -0.103 0.000 2.202 63 I HA -0.154 4.014 4.170 -0.003 0.000 0.242 63 I C 2.590 178.565 176.117 -0.237 0.000 1.091 63 I CA 1.634 62.859 61.300 -0.125 0.000 1.368 63 I CB -1.538 36.383 38.000 -0.133 0.000 1.058 63 I HN 0.305 nan 8.210 nan 0.000 0.410 64 S N 0.507 115.932 115.700 -0.458 0.000 2.368 64 S HA -0.183 4.285 4.470 -0.003 0.000 0.225 64 S C 2.224 176.659 174.600 -0.275 0.000 1.030 64 S CA 1.712 59.593 58.200 -0.532 0.000 0.999 64 S CB -0.409 62.233 63.200 -0.930 0.000 0.844 64 S HN 0.458 nan 8.310 nan 0.000 0.459 65 S N 1.162 116.744 115.700 -0.196 0.000 2.382 65 S HA -0.024 4.444 4.470 -0.003 0.000 0.228 65 S C 1.745 176.301 174.600 -0.074 0.000 1.027 65 S CA 0.941 59.081 58.200 -0.100 0.000 0.991 65 S CB -0.409 62.758 63.200 -0.054 0.000 0.823 65 S HN 0.462 nan 8.310 nan 0.000 0.469 66 I N 1.185 121.712 120.570 -0.073 0.000 2.439 66 I HA -0.062 4.107 4.170 -0.003 0.000 0.251 66 I C 2.575 178.661 176.117 -0.052 0.000 1.139 66 I CA 1.101 62.372 61.300 -0.047 0.000 1.438 66 I CB -0.324 37.660 38.000 -0.028 0.000 1.085 66 I HN 0.393 nan 8.210 nan 0.000 0.427 67 E N 0.837 120.989 120.200 -0.079 0.000 2.085 67 E HA -0.259 4.089 4.350 -0.003 0.000 0.194 67 E C 2.130 178.695 176.600 -0.058 0.000 0.994 67 E CA 1.231 57.587 56.400 -0.072 0.000 0.801 67 E CB 0.104 29.738 29.700 -0.109 0.000 0.743 67 E HN 0.516 nan 8.360 nan 0.000 0.453 68 Q N 0.103 119.863 119.800 -0.066 0.000 2.020 68 Q HA -0.154 4.185 4.340 -0.003 0.000 0.202 68 Q C 2.398 178.380 176.000 -0.029 0.000 0.982 68 Q CA 1.412 57.188 55.803 -0.044 0.000 0.838 68 Q CB -0.324 28.388 28.738 -0.043 0.000 0.899 68 Q HN 0.069 nan 8.270 nan 0.000 0.423 69 K N 0.565 120.948 120.400 -0.029 0.000 2.026 69 K HA -0.102 4.217 4.320 -0.003 0.000 0.208 69 K C 2.501 179.090 176.600 -0.017 0.000 1.048 69 K CA 1.723 57.999 56.287 -0.019 0.000 0.929 69 K CB -1.274 31.215 32.500 -0.017 0.000 0.713 69 K HN 0.731 nan 8.250 nan 0.000 0.439 70 T N -0.918 113.624 114.554 -0.020 0.000 2.951 70 T HA -0.097 4.251 4.350 -0.003 0.000 0.268 70 T C 2.094 176.786 174.700 -0.014 0.000 1.073 70 T CA 1.532 63.622 62.100 -0.016 0.000 1.134 70 T CB -0.355 68.503 68.868 -0.017 0.000 0.884 70 T HN 0.330 nan 8.240 nan 0.000 0.479 71 S N 2.202 117.892 115.700 -0.017 0.000 2.359 71 S HA -0.025 4.443 4.470 -0.003 0.000 0.224 71 S C 2.477 177.071 174.600 -0.010 0.000 1.035 71 S CA 1.301 59.493 58.200 -0.014 0.000 1.018 71 S CB -1.062 62.128 63.200 -0.017 0.000 0.876 71 S HN 0.764 nan 8.310 nan 0.000 0.448 72 A N 0.456 123.269 122.820 -0.010 0.000 2.125 72 A HA -0.069 4.249 4.320 -0.003 0.000 0.219 72 A C 1.849 179.429 177.584 -0.006 0.000 1.156 72 A CA 1.865 53.898 52.037 -0.008 0.000 0.671 72 A CB -0.812 18.184 19.000 -0.008 0.000 0.794 72 A HN 0.715 nan 8.150 nan 0.000 0.459 73 D N -1.874 118.521 120.400 -0.007 0.000 2.338 73 D HA 0.238 4.876 4.640 -0.003 0.000 0.208 73 D C 1.081 177.377 176.300 -0.006 0.000 0.997 73 D CA 1.245 55.241 54.000 -0.007 0.000 0.880 73 D CB 0.013 40.808 40.800 -0.008 0.000 0.980 73 D HN 0.585 nan 8.370 nan 0.000 0.509 74 G N 1.210 110.006 108.800 -0.005 0.000 2.303 74 G HA2 -0.248 3.711 3.960 -0.003 0.000 0.260 74 G HA3 -0.248 3.711 3.960 -0.003 0.000 0.260 74 G C -0.230 174.668 174.900 -0.004 0.000 1.106 74 G CA 0.108 45.205 45.100 -0.004 0.000 0.900 74 G HN 0.418 nan 8.290 nan 0.000 0.495 75 N N 0.030 118.727 118.700 -0.005 0.000 2.746 75 N HA 0.557 5.296 4.740 -0.003 0.000 0.250 75 N C 1.180 176.687 175.510 -0.005 0.000 1.146 75 N CA 0.925 53.971 53.050 -0.006 0.000 0.828 75 N CB 0.750 39.232 38.487 -0.007 0.000 1.158 75 N HN 0.607 nan 8.380 nan 0.000 0.519 76 E N 2.011 122.209 120.200 -0.003 0.000 2.058 76 E HA -0.266 4.083 4.350 -0.003 0.000 0.194 76 E C 1.961 178.560 176.600 -0.001 0.000 0.997 76 E CA 2.390 58.790 56.400 -0.001 0.000 0.801 76 E CB -1.011 28.689 29.700 0.000 0.000 0.746 76 E HN 0.737 nan 8.360 nan 0.000 0.450 77 K N 0.599 120.997 120.400 -0.002 0.000 2.044 77 K HA -0.153 4.165 4.320 -0.003 0.000 0.210 77 K C 2.429 179.026 176.600 -0.006 0.000 1.049 77 K CA 2.326 58.611 56.287 -0.003 0.000 0.927 77 K CB -1.126 31.371 32.500 -0.005 0.000 0.713 77 K HN 0.397 nan 8.250 nan 0.000 0.443 78 K N -0.445 119.951 120.400 -0.008 0.000 2.057 78 K HA 0.012 4.330 4.320 -0.003 0.000 0.206 78 K C 2.577 179.172 176.600 -0.008 0.000 1.050 78 K CA 1.544 57.824 56.287 -0.011 0.000 0.935 78 K CB -1.268 31.224 32.500 -0.014 0.000 0.715 78 K HN 0.681 nan 8.250 nan 0.000 0.439 79 I N 1.142 121.709 120.570 -0.005 0.000 2.163 79 I HA -0.115 4.053 4.170 -0.003 0.000 0.243 79 I C 2.640 178.759 176.117 0.003 0.000 1.085 79 I CA 2.978 64.276 61.300 -0.003 0.000 1.347 79 I CB -2.161 35.837 38.000 -0.004 0.000 1.044 79 I HN 0.699 nan 8.210 nan 0.000 0.408 80 E N 1.011 121.215 120.200 0.006 0.000 2.070 80 E HA -0.330 4.018 4.350 -0.003 0.000 0.197 80 E C 2.123 178.735 176.600 0.020 0.000 1.004 80 E CA 2.825 59.233 56.400 0.013 0.000 0.805 80 E CB -1.066 28.641 29.700 0.011 0.000 0.744 80 E HN 1.100 nan 8.360 nan 0.000 0.451 81 M N -0.251 119.357 119.600 0.013 0.000 2.156 81 M HA 0.047 4.525 4.480 -0.003 0.000 0.264 81 M C 2.295 178.618 176.300 0.040 0.000 1.067 81 M CA 1.940 57.250 55.300 0.016 0.000 1.131 81 M CB -0.254 32.338 32.600 -0.012 0.000 1.368 81 M HN 0.081 nan 8.290 nan 0.000 0.416 82 V N 0.354 120.284 119.914 0.027 0.000 2.343 82 V HA -0.242 3.876 4.120 -0.003 0.000 0.247 82 V C 2.830 178.961 176.094 0.061 0.000 1.051 82 V CA 2.212 64.542 62.300 0.050 0.000 1.036 82 V CB -1.257 30.573 31.823 0.012 0.000 0.654 82 V HN 0.718 nan 8.190 nan 0.000 0.451 83 R N -0.019 120.501 120.500 0.033 0.000 2.073 83 R HA -0.126 4.212 4.340 -0.003 0.000 0.234 83 R C 2.402 178.736 176.300 0.057 0.000 1.134 83 R CA 1.783 57.899 56.100 0.027 0.000 0.952 83 R CB -1.207 29.105 30.300 0.020 0.000 0.850 83 R HN 0.678 nan 8.270 nan 0.000 0.433 84 A N -0.723 122.142 122.820 0.074 0.000 1.908 84 A HA -0.146 4.172 4.320 -0.003 0.000 0.218 84 A C 2.191 179.860 177.584 0.142 0.000 1.181 84 A CA 1.743 53.835 52.037 0.091 0.000 0.627 84 A CB -0.959 18.090 19.000 0.083 0.000 0.818 84 A HN 0.697 nan 8.150 nan 0.000 0.445 85 Y N 0.284 120.588 120.300 0.007 0.000 2.181 85 Y HA -0.181 4.367 4.550 -0.003 0.000 0.288 85 Y C 2.540 178.451 175.900 0.018 0.000 1.146 85 Y CA 1.860 59.965 58.100 0.010 0.000 1.164 85 Y CB -0.488 37.970 38.460 -0.004 0.000 0.982 85 Y HN 0.317 nan 8.280 nan 0.000 0.515 86 R N 0.342 120.852 120.500 0.016 0.000 2.091 86 R HA -0.203 4.135 4.340 -0.003 0.000 0.238 86 R C 2.116 178.436 176.300 0.033 0.000 1.136 86 R CA 2.066 58.125 56.100 -0.068 0.000 0.959 86 R CB -0.213 30.021 30.300 -0.111 0.000 0.856 86 R HN 0.480 nan 8.270 nan 0.000 0.437 87 E N 0.170 120.405 120.200 0.059 0.000 2.077 87 E HA -0.240 4.108 4.350 -0.003 0.000 0.193 87 E C 1.992 178.629 176.600 0.061 0.000 0.989 87 E CA 1.350 57.799 56.400 0.082 0.000 0.800 87 E CB -0.062 29.681 29.700 0.073 0.000 0.746 87 E HN 0.287 nan 8.360 nan 0.000 0.452 88 K N 1.178 121.598 120.400 0.033 0.000 2.009 88 K HA -0.199 4.119 4.320 -0.003 0.000 0.210 88 K C 2.077 178.666 176.600 -0.018 0.000 1.049 88 K CA 1.471 57.767 56.287 0.016 0.000 0.929 88 K CB -0.168 32.351 32.500 0.032 0.000 0.714 88 K HN 0.075 nan 8.250 nan 0.000 0.440 89 I N 1.100 121.620 120.570 -0.083 0.000 2.286 89 I HA -0.238 3.930 4.170 -0.003 0.000 0.248 89 I C 2.220 178.377 176.117 0.066 0.000 1.115 89 I CA 1.317 62.589 61.300 -0.047 0.000 1.392 89 I CB -0.194 37.737 38.000 -0.115 0.000 1.065 89 I HN 0.322 nan 8.210 nan 0.000 0.418 90 E N 0.432 120.712 120.200 0.134 0.000 2.058 90 E HA -0.224 4.124 4.350 -0.003 0.000 0.194 90 E C 2.416 179.049 176.600 0.055 0.000 0.997 90 E CA 1.462 57.932 56.400 0.116 0.000 0.801 90 E CB -0.009 29.794 29.700 0.172 0.000 0.746 90 E HN 0.206 nan 8.360 nan 0.000 0.450 91 K N 0.658 121.090 120.400 0.054 0.000 2.074 91 K HA -0.199 4.119 4.320 -0.003 0.000 0.209 91 K C 2.006 178.627 176.600 0.035 0.000 1.048 91 K CA 1.601 57.913 56.287 0.041 0.000 0.926 91 K CB -0.455 32.069 32.500 0.041 0.000 0.713 91 K HN 0.337 nan 8.250 nan 0.000 0.444 92 E N 0.041 120.260 120.200 0.032 0.000 2.051 92 E HA -0.125 4.224 4.350 -0.003 0.000 0.192 92 E C 2.167 178.790 176.600 0.038 0.000 0.991 92 E CA 1.385 57.805 56.400 0.032 0.000 0.799 92 E CB -0.232 29.483 29.700 0.023 0.000 0.748 92 E HN 0.281 nan 8.360 nan 0.000 0.449 93 L N 1.239 122.480 121.223 0.030 0.000 2.046 93 L HA -0.227 4.111 4.340 -0.003 0.000 0.208 93 L C 2.091 178.984 176.870 0.039 0.000 1.077 93 L CA 1.540 56.396 54.840 0.025 0.000 0.747 93 L CB -0.060 41.986 42.059 -0.022 0.000 0.896 93 L HN 0.118 nan 8.230 nan 0.000 0.432 94 E N -0.264 119.952 120.200 0.026 0.000 2.150 94 E HA -0.199 4.149 4.350 -0.003 0.000 0.193 94 E C 2.161 178.779 176.600 0.030 0.000 0.985 94 E CA 0.993 57.408 56.400 0.026 0.000 0.814 94 E CB -0.157 29.556 29.700 0.021 0.000 0.752 94 E HN 0.666 nan 8.360 nan 0.000 0.466 95 A N 0.806 123.648 122.820 0.036 0.000 1.898 95 A HA -0.118 4.200 4.320 -0.003 0.000 0.216 95 A C 2.465 180.079 177.584 0.050 0.000 1.181 95 A CA 0.945 53.004 52.037 0.036 0.000 0.620 95 A CB -0.522 18.502 19.000 0.040 0.000 0.819 95 A HN 0.102 nan 8.150 nan 0.000 0.442 96 V N -0.629 119.335 119.914 0.083 0.000 2.295 96 V HA -0.332 3.786 4.120 -0.003 0.000 0.246 96 V C 2.672 178.818 176.094 0.086 0.000 1.049 96 V CA 2.091 64.476 62.300 0.141 0.000 1.024 96 V CB -1.180 30.756 31.823 0.188 0.000 0.648 96 V HN 0.710 nan 8.190 nan 0.000 0.447 97 C N -0.570 118.793 119.300 0.104 0.000 2.413 97 C HA -0.184 4.275 4.460 -0.003 0.000 0.276 97 C C 2.869 177.785 174.990 -0.123 0.000 1.248 97 C CA 0.782 59.846 59.018 0.076 0.000 1.742 97 C CB -1.118 26.695 27.740 0.121 0.000 2.017 97 C HN 0.576 nan 8.230 nan 0.000 0.481 98 Q N 0.487 120.236 119.800 -0.085 0.000 2.079 98 Q HA -0.177 4.161 4.340 -0.003 0.000 0.200 98 Q C 1.774 177.694 176.000 -0.134 0.000 0.974 98 Q CA 1.746 57.482 55.803 -0.110 0.000 0.840 98 Q CB -0.628 28.081 28.738 -0.048 0.000 0.898 98 Q HN 0.686 nan 8.270 nan 0.000 0.430 99 D N 0.174 120.509 120.400 -0.108 0.000 2.092 99 D HA -0.136 4.502 4.640 -0.003 0.000 0.193 99 D C 1.951 178.066 176.300 -0.307 0.000 0.994 99 D CA 1.203 55.131 54.000 -0.120 0.000 0.828 99 D CB 0.051 40.855 40.800 0.006 0.000 0.963 99 D HN -0.004 nan 8.370 nan 0.000 0.450 100 V N 0.504 120.095 119.914 -0.539 0.000 2.287 100 V HA -0.245 3.873 4.120 -0.003 0.000 0.248 100 V C 2.707 178.484 176.094 -0.528 0.000 1.053 100 V CA 1.488 63.301 62.300 -0.812 0.000 1.027 100 V CB -0.596 30.492 31.823 -1.225 0.000 0.646 100 V HN 0.301 nan 8.190 nan 0.000 0.447 101 L N -0.111 120.855 121.223 -0.428 0.000 2.083 101 L HA -0.147 4.191 4.340 -0.003 0.000 0.209 101 L C 2.585 179.327 176.870 -0.213 0.000 1.083 101 L CA 1.595 56.236 54.840 -0.331 0.000 0.752 101 L CB -0.612 41.219 42.059 -0.380 0.000 0.899 101 L HN 0.308 nan 8.230 nan 0.000 0.433 102 S N 0.021 115.614 115.700 -0.178 0.000 2.368 102 S HA -0.089 4.379 4.470 -0.003 0.000 0.224 102 S C 1.988 176.550 174.600 -0.063 0.000 1.029 102 S CA 0.994 59.135 58.200 -0.099 0.000 0.988 102 S CB -0.274 62.891 63.200 -0.059 0.000 0.838 102 S HN 0.279 nan 8.310 nan 0.000 0.462 103 L N 1.044 122.207 121.223 -0.100 0.000 2.012 103 L HA -0.160 4.178 4.340 -0.003 0.000 0.210 103 L C 2.286 179.098 176.870 -0.096 0.000 1.073 103 L CA 1.246 56.055 54.840 -0.052 0.000 0.748 103 L CB -0.723 41.217 42.059 -0.199 0.000 0.891 103 L HN 0.291 nan 8.230 nan 0.000 0.431 104 L N -0.715 120.390 121.223 -0.197 0.000 2.046 104 L HA -0.229 4.109 4.340 -0.003 0.000 0.208 104 L C 2.219 179.002 176.870 -0.145 0.000 1.077 104 L CA 1.228 55.940 54.840 -0.213 0.000 0.747 104 L CB -0.579 41.370 42.059 -0.185 0.000 0.896 104 L HN 0.248 nan 8.230 nan 0.000 0.432 105 D N -0.472 119.863 120.400 -0.109 0.000 2.162 105 D HA -0.084 4.554 4.640 -0.003 0.000 0.203 105 D C 1.707 177.943 176.300 -0.108 0.000 0.967 105 D CA 0.947 54.897 54.000 -0.084 0.000 0.840 105 D CB -0.089 40.675 40.800 -0.061 0.000 0.972 105 D HN 0.343 nan 8.370 nan 0.000 0.482 106 N N -0.937 117.685 118.700 -0.129 0.000 2.299 106 N HA 0.005 4.744 4.740 -0.003 0.000 0.187 106 N C 0.610 175.865 175.510 -0.426 0.000 1.099 106 N CA 0.250 53.146 53.050 -0.257 0.000 0.867 106 N CB 0.802 39.119 38.487 -0.284 0.000 0.974 106 N HN 0.273 nan 8.380 nan 0.000 0.477 107 Y N -0.031 120.190 120.300 -0.131 0.000 3.116 107 Y HA 0.289 4.837 4.550 -0.003 0.000 0.220 107 Y C 2.039 177.828 175.900 -0.184 0.000 0.965 107 Y CA -0.199 57.819 58.100 -0.137 0.000 1.476 107 Y CB -0.002 38.376 38.460 -0.136 0.000 1.493 107 Y HN -0.214 nan 8.280 nan 0.000 0.423 108 L N -0.166 120.972 121.223 -0.140 0.000 2.023 108 L HA -0.119 4.219 4.340 -0.003 0.000 0.205 108 L C 1.951 178.631 176.870 -0.317 0.000 1.073 108 L CA 1.529 56.089 54.840 -0.468 0.000 0.745 108 L CB -0.525 40.867 42.059 -1.113 0.000 0.900 108 L HN 0.206 nan 8.230 nan 0.000 0.435 109 I N -0.120 120.329 120.570 -0.202 0.000 2.286 109 I HA -0.260 3.908 4.170 -0.003 0.000 0.245 109 I C 2.663 178.779 176.117 -0.002 0.000 1.104 109 I CA 1.095 62.392 61.300 -0.005 0.000 1.397 109 I CB -0.241 37.763 38.000 0.007 0.000 1.072 109 I HN 0.222 nan 8.210 nan 0.000 0.417 110 K N 1.003 121.376 120.400 -0.045 0.000 2.113 110 K HA -0.207 4.111 4.320 -0.003 0.000 0.208 110 K C 1.571 178.159 176.600 -0.020 0.000 1.047 110 K CA 1.659 57.920 56.287 -0.043 0.000 0.928 110 K CB 0.012 32.460 32.500 -0.086 0.000 0.716 110 K HN 0.235 nan 8.250 nan 0.000 0.446 111 N N -0.041 118.655 118.700 -0.007 0.000 2.336 111 N HA 0.018 4.756 4.740 -0.003 0.000 0.189 111 N C -0.576 174.952 175.510 0.030 0.000 1.113 111 N CA 0.151 53.208 53.050 0.012 0.000 0.858 111 N CB -0.084 38.419 38.487 0.027 0.000 0.970 111 N HN 0.133 nan 8.380 nan 0.000 0.471 112 C N 2.314 121.645 119.300 0.052 0.000 2.627 112 C HA 0.218 4.676 4.460 -0.003 0.000 0.404 112 C C 1.428 176.421 174.990 0.006 0.000 1.340 112 C CA -0.982 58.068 59.018 0.054 0.000 1.758 112 C CB -1.007 26.794 27.740 0.103 0.000 2.501 112 C HN 0.367 nan 8.230 nan 0.000 0.588 113 S N 2.753 118.436 115.700 -0.027 0.000 2.624 113 S HA 0.119 4.587 4.470 -0.003 0.000 0.263 113 S C 0.979 175.530 174.600 -0.082 0.000 1.287 113 S CA -0.220 57.950 58.200 -0.050 0.000 0.990 113 S CB 0.686 63.848 63.200 -0.063 0.000 0.950 113 S HN 0.712 nan 8.310 nan 0.000 0.561 114 E N 0.170 120.328 120.200 -0.072 0.000 2.160 114 E HA -0.093 4.255 4.350 -0.003 0.000 0.195 114 E C 2.082 178.555 176.600 -0.212 0.000 0.991 114 E CA 1.590 57.953 56.400 -0.062 0.000 0.810 114 E CB -1.239 28.457 29.700 -0.007 0.000 0.742 114 E HN 0.959 nan 8.360 nan 0.000 0.466 115 T N -2.170 112.172 114.554 -0.354 0.000 3.086 115 T HA 0.077 4.425 4.350 -0.003 0.000 0.250 115 T C 0.984 175.115 174.700 -0.949 0.000 1.074 115 T CA -0.065 61.569 62.100 -0.776 0.000 0.988 115 T CB -0.070 68.547 68.868 -0.418 0.000 0.988 115 T HN 0.163 nan 8.240 nan 0.000 0.530 116 Q N 1.065 120.546 119.800 -0.531 0.000 3.170 116 Q HA 0.229 4.568 4.340 -0.003 0.000 0.346 116 Q C 0.042 175.886 176.000 -0.260 0.000 1.333 116 Q CA -0.494 55.103 55.803 -0.343 0.000 0.958 116 Q CB -0.261 28.387 28.738 -0.151 0.000 1.600 116 Q HN 0.574 nan 8.270 nan 0.000 0.482 117 Y N 0.141 120.370 120.300 -0.118 0.000 2.102 117 Y HA -0.319 4.229 4.550 -0.003 0.000 0.280 117 Y C 1.837 177.690 175.900 -0.080 0.000 1.178 117 Y CA 1.395 59.421 58.100 -0.125 0.000 1.146 117 Y CB -0.412 37.942 38.460 -0.176 0.000 0.968 117 Y HN 0.345 nan 8.280 nan 0.000 0.504 118 E N -0.206 120.027 120.200 0.054 0.000 2.058 118 E HA -0.179 4.169 4.350 -0.003 0.000 0.194 118 E C 2.528 179.114 176.600 -0.022 0.000 0.997 118 E CA 1.737 58.141 56.400 0.006 0.000 0.801 118 E CB -0.498 29.206 29.700 0.007 0.000 0.746 118 E HN 0.246 nan 8.360 nan 0.000 0.450 119 S N -0.359 115.289 115.700 -0.087 0.000 2.356 119 S HA -0.192 4.276 4.470 -0.003 0.000 0.223 119 S C 2.040 176.571 174.600 -0.115 0.000 1.032 119 S CA 1.203 59.276 58.200 -0.211 0.000 1.005 119 S CB -0.119 63.016 63.200 -0.107 0.000 0.867 119 S HN 0.075 nan 8.310 nan 0.000 0.449 120 K N 0.716 121.142 120.400 0.043 0.000 2.009 120 K HA -0.066 4.252 4.320 -0.003 0.000 0.210 120 K C 2.139 178.797 176.600 0.098 0.000 1.049 120 K CA 1.451 57.809 56.287 0.118 0.000 0.929 120 K CB -1.069 31.495 32.500 0.106 0.000 0.714 120 K HN 0.369 nan 8.250 nan 0.000 0.440 121 V N -0.001 119.957 119.914 0.073 0.000 2.343 121 V HA -0.154 3.965 4.120 -0.003 0.000 0.247 121 V C 2.004 178.130 176.094 0.053 0.000 1.051 121 V CA 2.295 64.630 62.300 0.059 0.000 1.036 121 V CB -0.704 31.145 31.823 0.044 0.000 0.654 121 V HN 0.482 nan 8.190 nan 0.000 0.451 122 F N 0.245 120.122 119.950 -0.121 0.000 2.069 122 F HA -0.259 4.266 4.527 -0.003 0.000 0.298 122 F C 2.348 178.088 175.800 -0.100 0.000 1.113 122 F CA 1.993 59.896 58.000 -0.163 0.000 1.214 122 F CB -0.425 38.370 39.000 -0.342 0.000 0.978 122 F HN 0.159 nan 8.300 nan 0.000 0.474 123 Y N 0.339 120.779 120.300 0.233 0.000 2.181 123 Y HA -0.184 4.364 4.550 -0.003 0.000 0.288 123 Y C 2.357 178.240 175.900 -0.028 0.000 1.146 123 Y CA 1.272 59.429 58.100 0.095 0.000 1.164 123 Y CB -1.259 37.267 38.460 0.110 0.000 0.982 123 Y HN 0.095 nan 8.280 nan 0.000 0.515 124 L N -0.114 121.177 121.223 0.113 0.000 2.141 124 L HA -0.181 4.157 4.340 -0.003 0.000 0.209 124 L C 2.525 179.328 176.870 -0.113 0.000 1.094 124 L CA 1.314 56.151 54.840 -0.006 0.000 0.763 124 L CB -0.424 41.632 42.059 -0.006 0.000 0.908 124 L HN 0.142 nan 8.230 nan 0.000 0.437 125 K N 0.349 120.697 120.400 -0.087 0.000 2.025 125 K HA -0.181 4.137 4.320 -0.003 0.000 0.207 125 K C 2.225 178.732 176.600 -0.155 0.000 1.049 125 K CA 1.354 57.584 56.287 -0.095 0.000 0.933 125 K CB -0.049 32.409 32.500 -0.070 0.000 0.714 125 K HN 0.173 nan 8.250 nan 0.000 0.438 126 M N 0.893 120.412 119.600 -0.135 0.000 2.108 126 M HA -0.224 4.255 4.480 -0.003 0.000 0.261 126 M C 2.346 178.646 176.300 0.000 0.000 1.066 126 M CA 1.798 57.087 55.300 -0.017 0.000 1.107 126 M CB -0.196 32.428 32.600 0.041 0.000 1.356 126 M HN 0.136 nan 8.290 nan 0.000 0.406 127 K N -0.134 120.213 120.400 -0.088 0.000 2.057 127 K HA -0.125 4.193 4.320 -0.003 0.000 0.207 127 K C 1.873 178.343 176.600 -0.216 0.000 1.049 127 K CA 1.609 57.830 56.287 -0.111 0.000 0.931 127 K CB -0.342 32.120 32.500 -0.062 0.000 0.714 127 K HN 0.383 nan 8.250 nan 0.000 0.440 128 G N 0.934 109.407 108.800 -0.545 0.000 2.418 128 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.217 128 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.217 128 G C 1.016 175.409 174.900 -0.845 0.000 1.158 128 G CA 1.026 45.407 45.100 -1.199 0.000 0.771 128 G HN 0.326 nan 8.290 nan 0.000 0.545 129 D N 0.067 120.138 120.400 -0.548 0.000 2.104 129 D HA -0.116 4.522 4.640 -0.003 0.000 0.194 129 D C 2.102 177.685 176.300 -1.195 0.000 0.994 129 D CA 0.990 54.592 54.000 -0.663 0.000 0.830 129 D CB -0.334 40.156 40.800 -0.517 0.000 0.959 129 D HN 0.456 nan 8.370 nan 0.000 0.452 130 Y N -0.708 119.209 120.300 -0.638 0.000 2.314 130 Y HA -0.134 4.415 4.550 -0.003 0.000 0.293 130 Y C 2.134 177.816 175.900 -0.363 0.000 1.129 130 Y CA 0.632 58.455 58.100 -0.462 0.000 1.201 130 Y CB -0.294 37.988 38.460 -0.298 0.000 0.999 130 Y HN 0.016 nan 8.280 nan 0.000 0.541 131 Y N -0.221 119.974 120.300 -0.175 0.000 2.293 131 Y HA -0.175 4.373 4.550 -0.003 0.000 0.291 131 Y C 2.584 178.424 175.900 -0.100 0.000 1.137 131 Y CA 1.268 59.292 58.100 -0.127 0.000 1.202 131 Y CB -0.395 37.968 38.460 -0.162 0.000 0.990 131 Y HN 0.006 nan 8.280 nan 0.000 0.537 132 R N -0.891 119.583 120.500 -0.043 0.000 2.092 132 R HA -0.180 4.158 4.340 -0.003 0.000 0.231 132 R C 1.595 177.928 176.300 0.055 0.000 1.119 132 R CA 1.443 57.586 56.100 0.072 0.000 0.970 132 R CB -0.426 29.962 30.300 0.147 0.000 0.864 132 R HN 0.230 nan 8.270 nan 0.000 0.440 133 Y N 0.968 121.238 120.300 -0.050 0.000 2.200 133 Y HA -0.127 4.421 4.550 -0.003 0.000 0.290 133 Y C 2.136 177.966 175.900 -0.116 0.000 1.137 133 Y CA 0.625 58.650 58.100 -0.125 0.000 1.163 133 Y CB -0.724 37.613 38.460 -0.205 0.000 0.988 133 Y HN 0.026 nan 8.280 nan 0.000 0.518 134 L N -0.621 120.655 121.223 0.088 0.000 2.042 134 L HA -0.243 4.095 4.340 -0.003 0.000 0.210 134 L C 2.629 179.513 176.870 0.022 0.000 1.076 134 L CA 1.300 56.166 54.840 0.044 0.000 0.749 134 L CB -0.858 41.255 42.059 0.089 0.000 0.893 134 L HN 0.213 nan 8.230 nan 0.000 0.432 135 A N -0.251 122.608 122.820 0.065 0.000 1.969 135 A HA -0.205 4.113 4.320 -0.003 0.000 0.218 135 A C 2.102 179.676 177.584 -0.017 0.000 1.169 135 A CA 1.420 53.490 52.037 0.054 0.000 0.635 135 A CB -0.401 18.670 19.000 0.119 0.000 0.810 135 A HN 0.451 nan 8.150 nan 0.000 0.445 136 E N -0.488 119.677 120.200 -0.058 0.000 2.160 136 E HA -0.158 4.190 4.350 -0.003 0.000 0.195 136 E C 1.744 178.121 176.600 -0.372 0.000 0.991 136 E CA 1.724 58.020 56.400 -0.173 0.000 0.810 136 E CB -0.184 29.396 29.700 -0.199 0.000 0.742 136 E HN 0.702 nan 8.360 nan 0.000 0.466 137 V N -3.278 116.403 119.914 -0.389 0.000 3.645 137 V HA 0.437 4.555 4.120 -0.003 0.000 0.275 137 V C 0.652 176.702 176.094 -0.073 0.000 1.356 137 V CA -0.030 62.011 62.300 -0.431 0.000 1.051 137 V CB 0.315 31.746 31.823 -0.654 0.000 0.828 137 V HN 0.067 nan 8.190 nan 0.000 0.441 138 A N 1.674 124.469 122.820 -0.042 0.000 2.322 138 A HA 0.747 5.065 4.320 -0.003 0.000 0.269 138 A C 0.503 178.111 177.584 0.041 0.000 1.094 138 A CA 0.564 52.612 52.037 0.019 0.000 0.807 138 A CB 0.463 19.478 19.000 0.026 0.000 1.047 138 A HN 0.906 nan 8.150 nan 0.000 0.487 139 T N -1.784 112.800 114.554 0.050 0.000 2.864 139 T HA 0.740 5.088 4.350 -0.003 0.000 0.289 139 T C 0.728 175.450 174.700 0.037 0.000 1.082 139 T CA 0.372 62.502 62.100 0.049 0.000 1.009 139 T CB 0.951 69.857 68.868 0.063 0.000 1.234 139 T HN 2.581 nan 8.240 nan 0.000 0.526 140 G N 1.069 109.887 108.800 0.030 0.000 2.594 140 G HA2 -0.333 3.626 3.960 -0.003 0.000 0.297 140 G HA3 -0.333 3.626 3.960 -0.003 0.000 0.297 140 G C 0.731 175.643 174.900 0.020 0.000 1.273 140 G CA 0.886 46.000 45.100 0.023 0.000 0.974 140 G HN 1.184 nan 8.290 nan 0.000 0.552 141 E N -0.215 119.996 120.200 0.018 0.000 2.110 141 E HA -0.119 4.229 4.350 -0.003 0.000 0.193 141 E C 2.732 179.343 176.600 0.018 0.000 0.988 141 E CA 1.880 58.289 56.400 0.015 0.000 0.804 141 E CB -0.555 29.152 29.700 0.013 0.000 0.745 141 E HN 0.746 nan 8.360 nan 0.000 0.458 142 K N 0.454 120.869 120.400 0.025 0.000 2.103 142 K HA -0.150 4.168 4.320 -0.003 0.000 0.207 142 K C 2.292 178.913 176.600 0.035 0.000 1.048 142 K CA 1.673 57.979 56.287 0.031 0.000 0.930 142 K CB -0.458 32.064 32.500 0.037 0.000 0.716 142 K HN 0.372 nan 8.250 nan 0.000 0.444 143 R N -0.640 119.879 120.500 0.032 0.000 2.073 143 R HA -0.065 4.273 4.340 -0.003 0.000 0.234 143 R C 2.462 178.781 176.300 0.030 0.000 1.134 143 R CA 1.599 57.718 56.100 0.033 0.000 0.952 143 R CB -0.632 29.684 30.300 0.026 0.000 0.850 143 R HN 0.430 nan 8.270 nan 0.000 0.433 144 A N -0.133 122.699 122.820 0.020 0.000 1.940 144 A HA -0.152 4.166 4.320 -0.003 0.000 0.219 144 A C 2.174 179.762 177.584 0.007 0.000 1.176 144 A CA 2.075 54.122 52.037 0.015 0.000 0.631 144 A CB -0.814 18.192 19.000 0.009 0.000 0.814 144 A HN 0.417 nan 8.150 nan 0.000 0.446 145 T N -0.048 114.506 114.554 0.001 0.000 2.674 145 T HA -0.136 4.212 4.350 -0.003 0.000 0.265 145 T C 2.006 176.668 174.700 -0.063 0.000 1.039 145 T CA 2.213 64.297 62.100 -0.027 0.000 1.150 145 T CB -0.725 68.136 68.868 -0.012 0.000 0.864 145 T HN 0.643 nan 8.240 nan 0.000 0.427 146 V N 0.103 120.013 119.914 -0.007 0.000 2.626 146 V HA -0.029 4.089 4.120 -0.003 0.000 0.252 146 V C 2.375 178.471 176.094 0.002 0.000 1.067 146 V CA 0.957 63.261 62.300 0.008 0.000 1.081 146 V CB -1.201 30.733 31.823 0.186 0.000 0.686 146 V HN 0.288 nan 8.190 nan 0.000 0.468 147 V N 0.823 120.774 119.914 0.062 0.000 2.358 147 V HA -0.254 3.864 4.120 -0.003 0.000 0.246 147 V C 2.728 178.902 176.094 0.133 0.000 1.047 147 V CA 2.531 64.934 62.300 0.171 0.000 1.035 147 V CB -0.597 31.307 31.823 0.135 0.000 0.658 147 V HN 0.732 nan 8.190 nan 0.000 0.452 148 E N 0.038 120.247 120.200 0.015 0.000 2.051 148 E HA -0.215 4.133 4.350 -0.003 0.000 0.192 148 E C 2.343 178.848 176.600 -0.159 0.000 0.991 148 E CA 1.703 58.084 56.400 -0.032 0.000 0.799 148 E CB -0.118 29.552 29.700 -0.049 0.000 0.748 148 E HN 0.561 nan 8.360 nan 0.000 0.449 149 S N -0.069 115.428 115.700 -0.338 0.000 2.368 149 S HA -0.160 4.309 4.470 -0.003 0.000 0.225 149 S C 1.998 176.260 174.600 -0.564 0.000 1.030 149 S CA 1.086 58.904 58.200 -0.636 0.000 0.999 149 S CB -0.283 62.071 63.200 -1.411 0.000 0.844 149 S HN 0.304 nan 8.310 nan 0.000 0.459 150 S N 1.420 116.875 115.700 -0.408 0.000 2.356 150 S HA -0.196 4.273 4.470 -0.003 0.000 0.223 150 S C 1.973 176.197 174.600 -0.627 0.000 1.032 150 S CA 1.832 59.771 58.200 -0.434 0.000 1.005 150 S CB -0.435 62.636 63.200 -0.215 0.000 0.867 150 S HN 0.554 nan 8.310 nan 0.000 0.449 151 E N 1.520 121.474 120.200 -0.410 0.000 2.085 151 E HA -0.178 4.171 4.350 -0.003 0.000 0.194 151 E C 2.051 178.536 176.600 -0.192 0.000 0.994 151 E CA 1.780 58.030 56.400 -0.251 0.000 0.801 151 E CB -0.471 29.312 29.700 0.138 0.000 0.743 151 E HN 0.598 nan 8.360 nan 0.000 0.453 152 K N -0.490 119.798 120.400 -0.187 0.000 2.097 152 K HA -0.074 4.244 4.320 -0.003 0.000 0.205 152 K C 2.043 178.529 176.600 -0.189 0.000 1.050 152 K CA 1.159 57.358 56.287 -0.147 0.000 0.938 152 K CB -0.273 32.142 32.500 -0.141 0.000 0.718 152 K HN 0.222 nan 8.250 nan 0.000 0.442 153 A N 0.328 122.975 122.820 -0.289 0.000 1.873 153 A HA -0.143 4.176 4.320 -0.003 0.000 0.215 153 A C 1.907 179.287 177.584 -0.341 0.000 1.186 153 A CA 1.178 53.037 52.037 -0.296 0.000 0.616 153 A CB -0.837 17.962 19.000 -0.335 0.000 0.823 153 A HN 0.344 nan 8.150 nan 0.000 0.442 154 Y N 0.305 120.299 120.300 -0.510 0.000 2.128 154 Y HA -0.180 4.368 4.550 -0.003 0.000 0.284 154 Y C 3.201 178.665 175.900 -0.726 0.000 1.154 154 Y CA 1.053 58.655 58.100 -0.831 0.000 1.149 154 Y CB -1.015 36.499 38.460 -1.577 0.000 0.976 154 Y HN 0.366 nan 8.280 nan 0.000 0.505 155 S N -0.332 115.159 115.700 -0.349 0.000 2.365 155 S HA -0.294 4.175 4.470 -0.003 0.000 0.225 155 S C 2.133 176.753 174.600 0.033 0.000 1.039 155 S CA 1.876 60.056 58.200 -0.033 0.000 1.033 155 S CB -0.384 62.850 63.200 0.056 0.000 0.887 155 S HN 0.603 nan 8.310 nan 0.000 0.447 156 E N 0.149 120.336 120.200 -0.022 0.000 2.051 156 E HA -0.104 4.245 4.350 -0.003 0.000 0.192 156 E C 2.299 178.916 176.600 0.028 0.000 0.991 156 E CA 0.930 57.336 56.400 0.010 0.000 0.799 156 E CB -0.392 29.302 29.700 -0.011 0.000 0.748 156 E HN 0.627 nan 8.360 nan 0.000 0.449 157 A N 0.987 123.807 122.820 -0.001 0.000 1.948 157 A HA -0.258 4.061 4.320 -0.003 0.000 0.220 157 A C 2.096 179.724 177.584 0.073 0.000 1.177 157 A CA 1.820 53.873 52.037 0.026 0.000 0.636 157 A CB -0.926 18.075 19.000 0.001 0.000 0.815 157 A HN 0.462 nan 8.150 nan 0.000 0.449 158 H N -0.433 118.636 119.070 -0.003 0.000 2.357 158 H HA -0.092 4.463 4.556 -0.003 0.000 0.301 158 H C 2.292 177.659 175.328 0.064 0.000 1.082 158 H CA 1.772 57.862 56.048 0.071 0.000 1.342 158 H CB 0.236 30.112 29.762 0.189 0.000 1.389 158 H HN 0.533 nan 8.280 nan 0.000 0.511 159 E N 0.544 120.797 120.200 0.088 0.000 2.049 159 E HA -0.181 4.168 4.350 -0.003 0.000 0.198 159 E C 2.522 179.100 176.600 -0.037 0.000 1.007 159 E CA 1.305 57.716 56.400 0.018 0.000 0.809 159 E CB -0.456 29.274 29.700 0.051 0.000 0.749 159 E HN 0.575 nan 8.360 nan 0.000 0.450 160 I N 1.220 121.798 120.570 0.014 0.000 2.252 160 I HA -0.231 3.937 4.170 -0.003 0.000 0.245 160 I C 2.819 178.937 176.117 0.002 0.000 1.102 160 I CA 1.613 62.950 61.300 0.062 0.000 1.385 160 I CB -0.475 37.592 38.000 0.113 0.000 1.064 160 I HN 0.302 nan 8.210 nan 0.000 0.414 161 S N 0.661 116.332 115.700 -0.049 0.000 2.383 161 S HA -0.153 4.315 4.470 -0.003 0.000 0.227 161 S C 2.234 176.739 174.600 -0.159 0.000 1.026 161 S CA 1.075 59.219 58.200 -0.093 0.000 0.981 161 S CB -0.244 62.913 63.200 -0.072 0.000 0.818 161 S HN 0.216 nan 8.310 nan 0.000 0.472 162 K N 0.883 121.145 120.400 -0.231 0.000 2.063 162 K HA 0.018 4.337 4.320 -0.003 0.000 0.208 162 K C 2.280 178.752 176.600 -0.213 0.000 1.048 162 K CA 1.632 57.782 56.287 -0.229 0.000 0.928 162 K CB -0.859 31.494 32.500 -0.246 0.000 0.713 162 K HN 0.752 nan 8.250 nan 0.000 0.442 163 E N -1.359 118.673 120.200 -0.280 0.000 2.152 163 E HA -0.111 4.237 4.350 -0.003 0.000 0.192 163 E C 1.339 177.548 176.600 -0.651 0.000 0.983 163 E CA 1.251 57.365 56.400 -0.478 0.000 0.818 163 E CB 0.076 29.398 29.700 -0.631 0.000 0.758 163 E HN 0.648 nan 8.360 nan 0.000 0.467 164 H N -2.178 116.726 119.070 -0.276 0.000 3.170 164 H HA 0.314 4.868 4.556 -0.003 0.000 0.264 164 H C -0.194 175.007 175.328 -0.212 0.000 1.113 164 H CA -0.240 55.584 56.048 -0.373 0.000 1.194 164 H CB 0.977 30.244 29.762 -0.825 0.000 1.553 164 H HN -0.053 nan 8.280 nan 0.000 0.538 165 M N 1.734 121.287 119.600 -0.079 0.000 2.465 165 M HA 0.211 4.689 4.480 -0.003 0.000 0.316 165 M C -0.695 175.598 176.300 -0.013 0.000 1.121 165 M CA -0.891 54.368 55.300 -0.068 0.000 0.934 165 M CB 2.487 34.977 32.600 -0.184 0.000 1.692 165 M HN 0.185 nan 8.290 nan 0.000 0.444 166 Q N 2.735 122.574 119.800 0.065 0.000 2.373 166 Q HA 0.272 4.610 4.340 -0.003 0.000 0.255 166 Q C -2.244 173.794 176.000 0.063 0.000 0.980 166 Q CA -1.520 54.318 55.803 0.058 0.000 0.882 166 Q CB 0.514 29.293 28.738 0.068 0.000 1.249 166 Q HN 0.321 nan 8.270 nan 0.000 0.438 167 P HA -0.204 nan 4.420 nan 0.000 0.217 167 P C 0.961 178.277 177.300 0.026 0.000 1.148 167 P CA 1.960 65.070 63.100 0.017 0.000 0.834 167 P CB -0.058 31.637 31.700 -0.007 0.000 0.783 168 T N -5.926 108.643 114.554 0.024 0.000 3.144 168 T HA -0.026 4.322 4.350 -0.003 0.000 0.249 168 T C 0.779 175.500 174.700 0.035 0.000 1.089 168 T CA -0.196 61.904 62.100 0.000 0.000 0.989 168 T CB -0.956 67.890 68.868 -0.037 0.000 0.992 168 T HN 0.125 nan 8.240 nan 0.000 0.540 169 H N 3.452 122.522 119.070 -0.000 0.000 2.975 169 H HA 0.139 4.693 4.556 -0.003 0.000 0.303 169 H C -1.506 173.837 175.328 0.025 0.000 1.023 169 H CA -1.810 54.249 56.048 0.017 0.000 1.473 169 H CB 1.632 31.412 29.762 0.030 0.000 1.498 169 H HN 0.054 nan 8.280 nan 0.000 0.549 170 P HA -0.201 nan 4.420 nan 0.000 0.216 170 P C 1.786 179.214 177.300 0.213 0.000 1.154 170 P CA 1.286 64.442 63.100 0.093 0.000 0.865 170 P CB 0.338 32.047 31.700 0.014 0.000 0.789 171 I N -0.567 120.240 120.570 0.396 0.000 2.226 171 I HA -0.223 3.945 4.170 -0.003 0.000 0.245 171 I C 3.011 179.235 176.117 0.177 0.000 1.100 171 I CA 1.387 62.857 61.300 0.284 0.000 1.374 171 I CB -0.505 37.671 38.000 0.294 0.000 1.057 171 I HN -0.110 nan 8.210 nan 0.000 0.413 172 R N 1.447 122.052 120.500 0.174 0.000 2.073 172 R HA -0.153 4.185 4.340 -0.003 0.000 0.234 172 R C 2.348 178.722 176.300 0.122 0.000 1.134 172 R CA 1.441 57.601 56.100 0.101 0.000 0.952 172 R CB -0.252 30.086 30.300 0.063 0.000 0.850 172 R HN 0.278 nan 8.270 nan 0.000 0.433 173 L N -0.148 121.149 121.223 0.124 0.000 2.046 173 L HA -0.095 4.244 4.340 -0.003 0.000 0.208 173 L C 2.588 179.518 176.870 0.099 0.000 1.077 173 L CA 1.514 56.415 54.840 0.102 0.000 0.747 173 L CB -0.682 41.420 42.059 0.071 0.000 0.896 173 L HN 0.494 nan 8.230 nan 0.000 0.432 174 G N -0.164 108.694 108.800 0.098 0.000 2.422 174 G HA2 -0.252 3.707 3.960 -0.003 0.000 0.218 174 G HA3 -0.252 3.707 3.960 -0.003 0.000 0.218 174 G C 1.567 176.512 174.900 0.075 0.000 1.140 174 G CA 0.664 45.812 45.100 0.080 0.000 0.775 174 G HN 0.236 nan 8.290 nan 0.000 0.545 175 L N 1.360 122.638 121.223 0.092 0.000 2.027 175 L HA 0.216 4.555 4.340 -0.003 0.000 0.206 175 L C 3.006 179.949 176.870 0.123 0.000 1.074 175 L CA 2.197 57.095 54.840 0.097 0.000 0.745 175 L CB -0.787 41.346 42.059 0.123 0.000 0.898 175 L HN 0.197 nan 8.230 nan 0.000 0.433 176 A N -0.412 122.511 122.820 0.173 0.000 1.908 176 A HA -0.226 4.092 4.320 -0.003 0.000 0.218 176 A C 2.270 179.927 177.584 0.122 0.000 1.181 176 A CA 2.104 54.250 52.037 0.183 0.000 0.627 176 A CB -1.097 18.014 19.000 0.186 0.000 0.818 176 A HN 0.543 nan 8.150 nan 0.000 0.445 177 L N 0.248 121.529 121.223 0.096 0.000 1.994 177 L HA -0.163 4.175 4.340 -0.003 0.000 0.208 177 L C 1.865 178.782 176.870 0.078 0.000 1.071 177 L CA 2.549 57.436 54.840 0.079 0.000 0.745 177 L CB -0.757 41.335 42.059 0.054 0.000 0.892 177 L HN 0.332 nan 8.230 nan 0.000 0.431 178 N N -1.485 117.236 118.700 0.034 0.000 2.188 178 N HA -0.219 4.520 4.740 -0.003 0.000 0.184 178 N C 1.800 177.201 175.510 -0.182 0.000 1.018 178 N CA 1.266 54.308 53.050 -0.014 0.000 0.858 178 N CB -0.612 37.880 38.487 0.010 0.000 0.989 178 N HN 0.414 nan 8.380 nan 0.000 0.426 179 Y N 2.008 121.983 120.300 -0.542 0.000 2.181 179 Y HA -0.168 4.380 4.550 -0.002 0.000 0.288 179 Y C 2.522 178.220 175.900 -0.337 0.000 1.146 179 Y CA 1.288 58.914 58.100 -0.791 0.000 1.164 179 Y CB -0.840 37.249 38.460 -0.618 0.000 0.982 179 Y HN 0.158 nan 8.280 nan 0.000 0.515 180 S N -1.282 114.434 115.700 0.026 0.000 2.368 180 S HA -0.132 4.336 4.470 -0.003 0.000 0.224 180 S C 2.194 176.959 174.600 0.276 0.000 1.029 180 S CA 1.280 59.594 58.200 0.190 0.000 0.988 180 S CB -1.132 62.276 63.200 0.346 0.000 0.838 180 S HN 0.148 nan 8.310 nan 0.000 0.462 181 V N 1.539 121.654 119.914 0.334 0.000 2.332 181 V HA -0.137 3.981 4.120 -0.003 0.000 0.248 181 V C 2.138 178.358 176.094 0.210 0.000 1.055 181 V CA 2.198 64.713 62.300 0.358 0.000 1.038 181 V CB -1.095 30.903 31.823 0.292 0.000 0.651 181 V HN 0.578 nan 8.190 nan 0.000 0.450 182 F N 0.154 120.099 119.950 -0.009 0.000 2.065 182 F HA -0.276 4.250 4.527 -0.002 0.000 0.298 182 F C 2.281 178.074 175.800 -0.012 0.000 1.112 182 F CA 1.946 59.929 58.000 -0.028 0.000 1.212 182 F CB -0.535 38.400 39.000 -0.109 0.000 0.975 182 F HN 0.175 nan 8.300 nan 0.000 0.476 183 Y N -0.890 119.383 120.300 -0.045 0.000 2.165 183 Y HA -0.267 4.282 4.550 -0.002 0.000 0.286 183 Y C 2.425 178.132 175.900 -0.320 0.000 1.155 183 Y CA 1.786 59.749 58.100 -0.230 0.000 1.164 183 Y CB -1.549 36.807 38.460 -0.174 0.000 0.978 183 Y HN 0.294 nan 8.280 nan 0.000 0.513 184 Y N 0.749 120.876 120.300 -0.289 0.000 2.130 184 Y HA -0.149 4.399 4.550 -0.003 0.000 0.287 184 Y C 2.252 177.964 175.900 -0.314 0.000 1.124 184 Y CA 1.905 59.705 58.100 -0.500 0.000 1.118 184 Y CB -0.100 37.720 38.460 -1.067 0.000 0.994 184 Y HN 0.085 nan 8.280 nan 0.000 0.497 185 E N -0.644 119.533 120.200 -0.039 0.000 2.170 185 E HA -0.089 4.259 4.350 -0.003 0.000 0.191 185 E C 1.908 178.423 176.600 -0.142 0.000 0.981 185 E CA 0.966 57.350 56.400 -0.027 0.000 0.830 185 E CB 0.315 30.083 29.700 0.114 0.000 0.775 185 E HN 0.465 nan 8.360 nan 0.000 0.470 186 I N 0.611 121.027 120.570 -0.257 0.000 2.685 186 I HA -0.064 4.104 4.170 -0.003 0.000 0.251 186 I C 2.062 177.956 176.117 -0.370 0.000 1.102 186 I CA 0.661 61.762 61.300 -0.331 0.000 1.442 186 I CB -0.767 36.943 38.000 -0.483 0.000 1.194 186 I HN -0.007 nan 8.210 nan 0.000 0.448 187 Q N 0.826 120.340 119.800 -0.477 0.000 2.432 187 Q HA -0.032 4.307 4.340 -0.003 0.000 0.205 187 Q C 0.171 176.024 176.000 -0.244 0.000 0.945 187 Q CA 0.025 55.646 55.803 -0.304 0.000 0.924 187 Q CB -0.506 28.108 28.738 -0.206 0.000 1.016 187 Q HN 0.486 nan 8.270 nan 0.000 0.503 188 N N 0.289 118.803 118.700 -0.311 0.000 2.725 188 N HA -0.213 4.525 4.740 -0.003 0.000 0.251 188 N C -1.194 174.116 175.510 -0.333 0.000 1.031 188 N CA 0.806 53.637 53.050 -0.365 0.000 0.720 188 N CB -0.926 37.400 38.487 -0.269 0.000 0.930 188 N HN 0.258 nan 8.380 nan 0.000 0.543 189 A N 0.546 123.169 122.820 -0.328 0.000 2.938 189 A HA 0.486 4.805 4.320 -0.003 0.000 0.344 189 A C -1.041 176.371 177.584 -0.286 0.000 1.142 189 A CA -0.853 51.018 52.037 -0.277 0.000 0.841 189 A CB 0.865 19.712 19.000 -0.254 0.000 1.083 189 A HN 0.288 nan 8.150 nan 0.000 0.479 190 P HA -0.138 nan 4.420 nan 0.000 0.217 190 P C 1.433 178.685 177.300 -0.080 0.000 1.150 190 P CA 2.070 65.073 63.100 -0.163 0.000 0.832 190 P CB 0.272 31.905 31.700 -0.111 0.000 0.787 191 E N 1.038 121.176 120.200 -0.105 0.000 2.031 191 E HA -0.243 4.105 4.350 -0.003 0.000 0.193 191 E C 2.179 178.722 176.600 -0.096 0.000 0.994 191 E CA 1.566 57.922 56.400 -0.074 0.000 0.800 191 E CB -1.621 28.023 29.700 -0.094 0.000 0.752 191 E HN 0.351 nan 8.360 nan 0.000 0.447 192 Q N -0.798 118.864 119.800 -0.229 0.000 2.096 192 Q HA -0.095 4.243 4.340 -0.003 0.000 0.204 192 Q C 2.556 178.417 176.000 -0.231 0.000 0.982 192 Q CA 1.524 57.095 55.803 -0.385 0.000 0.850 192 Q CB -0.273 27.962 28.738 -0.838 0.000 0.901 192 Q HN 0.623 nan 8.270 nan 0.000 0.422 193 A N -0.270 122.476 122.820 -0.122 0.000 1.873 193 A HA -0.195 4.124 4.320 -0.003 0.000 0.215 193 A C 2.296 179.992 177.584 0.187 0.000 1.186 193 A CA 1.340 53.407 52.037 0.050 0.000 0.616 193 A CB -0.945 17.928 19.000 -0.212 0.000 0.823 193 A HN 0.535 nan 8.150 nan 0.000 0.442 194 C N -1.430 117.970 119.300 0.167 0.000 2.429 194 C HA -0.108 4.350 4.460 -0.003 0.000 0.277 194 C C 2.640 177.722 174.990 0.154 0.000 1.262 194 C CA 1.116 60.272 59.018 0.230 0.000 1.733 194 C CB -1.477 26.369 27.740 0.177 0.000 2.010 194 C HN 0.743 nan 8.230 nan 0.000 0.483 195 H N 0.113 119.203 119.070 0.034 0.000 2.353 195 H HA -0.137 4.417 4.556 -0.003 0.000 0.300 195 H C 2.166 177.522 175.328 0.046 0.000 1.090 195 H CA 1.806 57.864 56.048 0.018 0.000 1.327 195 H CB -0.304 29.436 29.762 -0.036 0.000 1.383 195 H HN 0.357 nan 8.280 nan 0.000 0.508 196 L N 1.155 122.423 121.223 0.075 0.000 2.027 196 L HA -0.049 4.289 4.340 -0.003 0.000 0.206 196 L C 2.735 179.640 176.870 0.058 0.000 1.074 196 L CA 2.078 56.949 54.840 0.052 0.000 0.745 196 L CB -1.130 40.976 42.059 0.078 0.000 0.898 196 L HN 0.297 nan 8.230 nan 0.000 0.433 197 A N -0.749 122.141 122.820 0.116 0.000 1.898 197 A HA -0.237 4.081 4.320 -0.003 0.000 0.216 197 A C 2.445 180.072 177.584 0.072 0.000 1.181 197 A CA 1.849 53.952 52.037 0.109 0.000 0.620 197 A CB -0.578 18.500 19.000 0.129 0.000 0.819 197 A HN 0.492 nan 8.150 nan 0.000 0.442 198 K N -0.897 119.517 120.400 0.024 0.000 2.057 198 K HA -0.118 4.200 4.320 -0.003 0.000 0.206 198 K C 2.039 178.660 176.600 0.035 0.000 1.050 198 K CA 1.842 58.137 56.287 0.014 0.000 0.935 198 K CB -0.316 32.171 32.500 -0.021 0.000 0.715 198 K HN 0.418 nan 8.250 nan 0.000 0.439 199 T N 0.720 115.222 114.554 -0.087 0.000 2.708 199 T HA -0.129 4.220 4.350 -0.003 0.000 0.266 199 T C 1.842 176.560 174.700 0.030 0.000 1.037 199 T CA 1.359 63.407 62.100 -0.085 0.000 1.146 199 T CB -0.376 68.349 68.868 -0.240 0.000 0.865 199 T HN 0.422 nan 8.240 nan 0.000 0.435 200 A N 1.078 123.941 122.820 0.072 0.000 1.892 200 A HA -0.109 4.209 4.320 -0.003 0.000 0.218 200 A C 2.045 179.692 177.584 0.106 0.000 1.188 200 A CA 1.744 53.843 52.037 0.104 0.000 0.631 200 A CB -1.109 17.973 19.000 0.135 0.000 0.822 200 A HN 0.500 nan 8.150 nan 0.000 0.447 201 F N 1.110 121.052 119.950 -0.013 0.000 2.075 201 F HA -0.210 4.315 4.527 -0.003 0.000 0.297 201 F C 1.906 177.692 175.800 -0.023 0.000 1.113 201 F CA 2.277 60.263 58.000 -0.023 0.000 1.218 201 F CB -0.188 38.792 39.000 -0.034 0.000 0.984 201 F HN 0.243 nan 8.300 nan 0.000 0.472 202 D N 0.324 120.813 120.400 0.149 0.000 2.117 202 D HA -0.171 4.468 4.640 -0.003 0.000 0.197 202 D C 1.867 178.141 176.300 -0.043 0.000 0.987 202 D CA 1.600 55.627 54.000 0.046 0.000 0.829 202 D CB -0.580 40.274 40.800 0.090 0.000 0.961 202 D HN 0.345 nan 8.370 nan 0.000 0.460 203 D N 0.491 120.878 120.400 -0.021 0.000 2.117 203 D HA -0.065 4.573 4.640 -0.003 0.000 0.198 203 D C 2.029 178.294 176.300 -0.059 0.000 0.982 203 D CA 1.155 55.138 54.000 -0.027 0.000 0.828 203 D CB -0.355 40.444 40.800 -0.002 0.000 0.967 203 D HN 0.131 nan 8.370 nan 0.000 0.464 204 A N 0.668 123.433 122.820 -0.092 0.000 1.940 204 A HA -0.145 4.173 4.320 -0.003 0.000 0.219 204 A C 2.351 179.830 177.584 -0.176 0.000 1.176 204 A CA 0.912 52.872 52.037 -0.129 0.000 0.631 204 A CB -0.694 18.210 19.000 -0.160 0.000 0.814 204 A HN 0.198 nan 8.150 nan 0.000 0.446 205 I N -0.574 119.845 120.570 -0.251 0.000 2.286 205 I HA -0.223 3.946 4.170 -0.003 0.000 0.245 205 I C 2.935 178.983 176.117 -0.115 0.000 1.104 205 I CA 0.859 62.023 61.300 -0.226 0.000 1.397 205 I CB -0.232 37.578 38.000 -0.316 0.000 1.072 205 I HN 0.363 nan 8.210 nan 0.000 0.417 206 A N 0.089 122.860 122.820 -0.082 0.000 1.940 206 A HA -0.194 4.124 4.320 -0.003 0.000 0.219 206 A C 1.740 179.302 177.584 -0.037 0.000 1.176 206 A CA 1.534 53.544 52.037 -0.044 0.000 0.631 206 A CB -0.412 18.571 19.000 -0.028 0.000 0.814 206 A HN 0.483 nan 8.150 nan 0.000 0.446 207 E N -0.796 119.378 120.200 -0.043 0.000 2.511 207 E HA 0.215 4.563 4.350 -0.003 0.000 0.214 207 E C 0.726 177.307 176.600 -0.031 0.000 1.062 207 E CA -0.359 56.024 56.400 -0.028 0.000 1.213 207 E CB 0.201 29.889 29.700 -0.020 0.000 1.214 207 E HN 0.472 nan 8.360 nan 0.000 0.441 208 L N 1.580 122.779 121.223 -0.041 0.000 2.265 208 L HA -0.169 4.170 4.340 -0.003 0.000 0.215 208 L C 1.459 178.331 176.870 0.002 0.000 1.117 208 L CA 1.722 56.540 54.840 -0.036 0.000 0.782 208 L CB -0.002 42.030 42.059 -0.046 0.000 0.914 208 L HN 0.126 nan 8.230 nan 0.000 0.441 209 D N -2.356 118.047 120.400 0.005 0.000 2.350 209 D HA -0.168 4.471 4.640 -0.003 0.000 0.216 209 D C 1.674 177.984 176.300 0.017 0.000 0.968 209 D CA 1.052 55.062 54.000 0.016 0.000 0.894 209 D CB -1.054 39.752 40.800 0.009 0.000 0.909 209 D HN 0.456 nan 8.370 nan 0.000 0.520 210 T N -1.925 112.635 114.554 0.011 0.000 3.380 210 T HA 0.218 4.567 4.350 -0.003 0.000 0.250 210 T C 0.448 175.157 174.700 0.015 0.000 1.082 210 T CA -0.418 61.689 62.100 0.013 0.000 0.968 210 T CB -0.647 68.227 68.868 0.010 0.000 1.027 210 T HN 0.092 nan 8.240 nan 0.000 0.575 211 L N 0.773 122.014 121.223 0.030 0.000 2.333 211 L HA 0.674 5.013 4.340 -0.003 0.000 0.269 211 L C -0.408 176.506 176.870 0.073 0.000 1.010 211 L CA -1.173 53.697 54.840 0.051 0.000 0.818 211 L CB 2.121 44.227 42.059 0.079 0.000 1.306 211 L HN 0.079 nan 8.230 nan 0.000 0.430 212 N N -0.262 118.484 118.700 0.077 0.000 2.262 212 N HA 0.154 4.893 4.740 -0.003 0.000 0.295 212 N C 0.350 175.901 175.510 0.068 0.000 1.161 212 N CA -0.519 52.561 53.050 0.051 0.000 0.767 212 N CB 2.015 40.516 38.487 0.023 0.000 1.499 212 N HN 0.620 nan 8.380 nan 0.000 0.476 213 E N 0.480 120.696 120.200 0.026 0.000 2.233 213 E HA -0.302 4.046 4.350 -0.003 0.000 0.210 213 E C -0.100 176.523 176.600 0.037 0.000 1.046 213 E CA 1.950 58.358 56.400 0.014 0.000 0.844 213 E CB 0.143 29.838 29.700 -0.008 0.000 0.741 213 E HN 0.559 nan 8.360 nan 0.000 0.465 214 D N -1.210 119.207 120.400 0.030 0.000 2.323 214 D HA -0.036 4.603 4.640 -0.003 0.000 0.209 214 D C 1.656 177.970 176.300 0.024 0.000 0.973 214 D CA 1.150 55.163 54.000 0.021 0.000 0.874 214 D CB 0.385 41.188 40.800 0.004 0.000 0.930 214 D HN 0.248 nan 8.370 nan 0.000 0.521 215 S N -1.210 114.512 115.700 0.037 0.000 2.549 215 S HA -0.008 4.460 4.470 -0.003 0.000 0.225 215 S C 1.783 176.401 174.600 0.031 0.000 1.039 215 S CA -0.565 57.638 58.200 0.006 0.000 0.942 215 S CB -0.296 62.882 63.200 -0.037 0.000 0.881 215 S HN 0.170 nan 8.310 nan 0.000 0.503 216 Y N 3.224 123.507 120.300 -0.028 0.000 2.097 216 Y HA -0.125 4.423 4.550 -0.003 0.000 0.282 216 Y C 2.165 178.056 175.900 -0.015 0.000 1.152 216 Y CA 1.998 60.084 58.100 -0.023 0.000 1.136 216 Y CB -0.245 38.203 38.460 -0.020 0.000 0.975 216 Y HN 0.131 nan 8.280 nan 0.000 0.498 217 K N -0.253 120.250 120.400 0.172 0.000 2.026 217 K HA -0.187 4.131 4.320 -0.003 0.000 0.208 217 K C 1.643 178.239 176.600 -0.007 0.000 1.048 217 K CA 1.718 58.061 56.287 0.093 0.000 0.929 217 K CB -0.250 32.313 32.500 0.104 0.000 0.713 217 K HN 0.355 nan 8.250 nan 0.000 0.439 218 D N 0.282 120.678 120.400 -0.006 0.000 2.117 218 D HA -0.073 4.565 4.640 -0.003 0.000 0.198 218 D C 2.022 178.297 176.300 -0.041 0.000 0.982 218 D CA 1.042 55.034 54.000 -0.012 0.000 0.828 218 D CB -0.178 40.623 40.800 0.002 0.000 0.967 218 D HN 0.000 nan 8.370 nan 0.000 0.464 219 S N 0.056 115.704 115.700 -0.085 0.000 2.345 219 S HA -0.128 4.340 4.470 -0.003 0.000 0.220 219 S C 2.212 176.723 174.600 -0.148 0.000 1.031 219 S CA 1.812 59.947 58.200 -0.108 0.000 0.996 219 S CB -0.550 62.569 63.200 -0.135 0.000 0.882 219 S HN 0.528 nan 8.310 nan 0.000 0.445 220 T N 1.072 115.467 114.554 -0.265 0.000 2.929 220 T HA 0.041 4.389 4.350 -0.003 0.000 0.271 220 T C 1.745 176.379 174.700 -0.110 0.000 1.085 220 T CA 0.894 62.840 62.100 -0.258 0.000 1.125 220 T CB -0.528 68.068 68.868 -0.454 0.000 0.874 220 T HN 0.303 nan 8.240 nan 0.000 0.494 221 L N 0.244 121.422 121.223 -0.075 0.000 2.027 221 L HA 0.136 4.475 4.340 -0.003 0.000 0.206 221 L C 2.494 179.357 176.870 -0.010 0.000 1.074 221 L CA 1.418 56.243 54.840 -0.025 0.000 0.745 221 L CB -0.299 41.755 42.059 -0.008 0.000 0.898 221 L HN 0.231 nan 8.230 nan 0.000 0.433 222 I N -0.534 120.030 120.570 -0.009 0.000 2.394 222 I HA -0.308 3.860 4.170 -0.003 0.000 0.251 222 I C 2.513 178.650 176.117 0.034 0.000 1.136 222 I CA 1.321 62.629 61.300 0.013 0.000 1.425 222 I CB -0.277 37.737 38.000 0.024 0.000 1.079 222 I HN 0.341 nan 8.210 nan 0.000 0.425 223 M N -0.223 119.394 119.600 0.029 0.000 2.159 223 M HA -0.200 4.279 4.480 -0.003 0.000 0.263 223 M C 2.369 178.791 176.300 0.204 0.000 1.063 223 M CA 1.537 56.906 55.300 0.114 0.000 1.110 223 M CB -0.304 32.280 32.600 -0.026 0.000 1.374 223 M HN 0.227 nan 8.290 nan 0.000 0.411 224 Q N 0.356 120.210 119.800 0.091 0.000 2.119 224 Q HA -0.057 4.282 4.340 -0.003 0.000 0.201 224 Q C 2.081 178.074 176.000 -0.011 0.000 0.972 224 Q CA 1.341 57.178 55.803 0.058 0.000 0.847 224 Q CB -0.386 28.364 28.738 0.019 0.000 0.903 224 Q HN 0.568 nan 8.270 nan 0.000 0.433 225 L N 0.076 121.288 121.223 -0.019 0.000 2.093 225 L HA -0.168 4.170 4.340 -0.003 0.000 0.208 225 L C 2.403 179.197 176.870 -0.126 0.000 1.085 225 L CA 0.657 55.454 54.840 -0.071 0.000 0.755 225 L CB -0.497 41.535 42.059 -0.045 0.000 0.904 225 L HN 0.179 nan 8.230 nan 0.000 0.435 226 L N -0.357 120.831 121.223 -0.059 0.000 2.012 226 L HA -0.249 4.090 4.340 -0.003 0.000 0.210 226 L C 2.858 179.569 176.870 -0.265 0.000 1.073 226 L CA 1.455 56.236 54.840 -0.098 0.000 0.748 226 L CB -0.524 41.583 42.059 0.080 0.000 0.891 226 L HN 0.264 nan 8.230 nan 0.000 0.431 227 R N 0.024 120.349 120.500 -0.293 0.000 2.092 227 R HA -0.173 4.165 4.340 -0.003 0.000 0.231 227 R C 1.881 177.969 176.300 -0.354 0.000 1.119 227 R CA 1.733 57.542 56.100 -0.485 0.000 0.970 227 R CB -0.130 29.882 30.300 -0.479 0.000 0.864 227 R HN 0.297 nan 8.270 nan 0.000 0.440 228 D N 0.448 120.684 120.400 -0.273 0.000 2.084 228 D HA -0.146 4.492 4.640 -0.003 0.000 0.194 228 D C 1.547 177.601 176.300 -0.409 0.000 0.990 228 D CA 1.155 54.994 54.000 -0.268 0.000 0.826 228 D CB -0.454 40.227 40.800 -0.198 0.000 0.971 228 D HN 0.233 nan 8.370 nan 0.000 0.453 229 N N 0.480 118.844 118.700 -0.559 0.000 2.104 229 N HA -0.112 4.626 4.740 -0.003 0.000 0.190 229 N C 2.052 176.874 175.510 -1.146 0.000 1.024 229 N CA 0.355 52.769 53.050 -1.060 0.000 0.853 229 N CB -0.478 37.219 38.487 -1.317 0.000 1.008 229 N HN 0.237 nan 8.380 nan 0.000 0.424 230 L N 0.538 121.361 121.223 -0.666 0.000 2.083 230 L HA -0.155 4.184 4.340 -0.003 0.000 0.209 230 L C 2.001 178.717 176.870 -0.257 0.000 1.083 230 L CA 1.136 55.757 54.840 -0.366 0.000 0.752 230 L CB -0.518 41.361 42.059 -0.299 0.000 0.899 230 L HN 0.206 nan 8.230 nan 0.000 0.433 231 T N -0.836 113.548 114.554 -0.284 0.000 2.777 231 T HA -0.182 4.166 4.350 -0.003 0.000 0.266 231 T C 1.964 176.570 174.700 -0.157 0.000 1.040 231 T CA 1.248 63.237 62.100 -0.185 0.000 1.141 231 T CB -0.407 68.360 68.868 -0.169 0.000 0.868 231 T HN 0.124 nan 8.240 nan 0.000 0.444 232 L N -0.136 120.939 121.223 -0.247 0.000 2.017 232 L HA -0.039 4.299 4.340 -0.003 0.000 0.208 232 L C 2.300 179.146 176.870 -0.040 0.000 1.073 232 L CA 1.473 56.204 54.840 -0.183 0.000 0.745 232 L CB -1.323 40.564 42.059 -0.286 0.000 0.894 232 L HN 0.648 nan 8.230 nan 0.000 0.432 233 W N 0.251 121.432 121.300 -0.198 0.000 2.699 233 W HA 0.117 4.775 4.660 -0.003 0.000 0.249 233 W C 1.348 177.823 176.519 -0.072 0.000 1.280 233 W CA 0.810 58.029 57.345 -0.210 0.000 1.345 233 W CB -1.474 27.798 29.460 -0.313 0.000 1.128 233 W HN 0.544 nan 8.180 nan 0.000 0.642 234 T N 0.000 114.625 114.554 0.118 0.000 3.816 234 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 234 T CA 0.000 62.144 62.100 0.073 0.000 1.349 234 T CB 0.000 68.898 68.868 0.050 0.000 0.612 234 T HN 0.000 nan 8.240 nan 0.000 0.658