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 1g3l_1_B DATA FIRST_RESID 2 DATA SEQUENCE KRKGIILAGG SGTRLHPATL AISKQLLPVY DKPMIYYPLS TLMLAGIREI DATA SEQUENCE LIISTPQDTP RFQQLLGDGS NWGLDLQYAV QPSPDGLAQA FLIGESFIGN DATA SEQUENCE DLSALVLGDN LYYGHDFHEL LGSASQRQTG ASVFAYHVLD PERYGVVEFD DATA SEQUENCE QGGKAISLEE KPLEPKSNYA VTGLYFYDQQ VVDIARDLKP SPRGELEITD DATA SEQUENCE VNRAYLERGQ LSVEIMGRGY AWLDTGTHDS LLEAGQFIAT LENRQGLKVA DATA SEQUENCE CPEEIAYRQK WIDAAQLEKL AAPLAKNGYG QYLKRLLTET VY 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.615 176.600 0.025 0.000 0.988 2 K CA 0.000 56.296 56.287 0.016 0.000 0.838 2 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 3 R N 2.789 123.321 120.500 0.053 0.000 2.532 3 R HA 0.516 4.856 4.340 0.000 0.000 0.295 3 R C -0.748 175.593 176.300 0.068 0.000 0.968 3 R CA -0.725 55.422 56.100 0.078 0.000 0.916 3 R CB 0.976 31.360 30.300 0.139 0.000 1.124 3 R HN 0.457 nan 8.270 nan 0.000 0.463 4 K N 1.203 121.642 120.400 0.064 0.000 2.123 4 K HA 0.424 4.744 4.320 0.000 0.000 0.259 4 K C -0.310 176.405 176.600 0.191 0.000 0.960 4 K CA -0.728 55.615 56.287 0.093 0.000 0.872 4 K CB 2.060 34.515 32.500 -0.074 0.000 1.079 4 K HN 0.728 nan 8.250 nan 0.000 0.440 5 G N 1.988 110.922 108.800 0.223 0.000 2.448 5 G HA2 0.651 4.611 3.960 0.000 0.000 0.324 5 G HA3 0.651 4.611 3.960 0.000 0.000 0.324 5 G C -0.748 174.204 174.900 0.086 0.000 1.203 5 G CA -0.673 44.508 45.100 0.135 0.000 0.954 5 G HN 0.465 nan 8.290 nan 0.000 0.480 6 I N 1.219 121.790 120.570 0.003 0.000 2.509 6 I HA 0.395 4.565 4.170 0.000 0.000 0.293 6 I C -0.612 175.455 176.117 -0.085 0.000 1.020 6 I CA -0.720 60.509 61.300 -0.119 0.000 1.088 6 I CB 2.364 40.259 38.000 -0.176 0.000 1.267 6 I HN 0.187 nan 8.210 nan 0.000 0.430 7 I N 6.382 126.886 120.570 -0.111 0.000 2.362 7 I HA 0.251 4.421 4.170 0.000 0.000 0.289 7 I C -0.626 175.443 176.117 -0.081 0.000 0.994 7 I CA -0.727 60.545 61.300 -0.047 0.000 1.158 7 I CB 1.863 39.853 38.000 -0.016 0.000 1.315 7 I HN 0.335 nan 8.210 nan 0.000 0.451 8 L N 7.505 128.712 121.223 -0.026 0.000 2.282 8 L HA 0.556 4.896 4.340 0.000 0.000 0.287 8 L C 0.387 177.248 176.870 -0.016 0.000 1.075 8 L CA 0.309 55.126 54.840 -0.039 0.000 0.839 8 L CB 0.716 42.777 42.059 0.002 0.000 1.219 8 L HN 0.705 nan 8.230 nan 0.000 0.434 9 A N 3.987 126.752 122.820 -0.090 0.000 2.985 9 A HA 0.722 5.042 4.320 0.000 0.000 0.303 9 A C 0.530 178.084 177.584 -0.050 0.000 1.048 9 A CA 0.133 52.134 52.037 -0.059 0.000 1.016 9 A CB -0.301 18.608 19.000 -0.151 0.000 1.118 9 A HN 0.769 nan 8.150 nan 0.000 0.529 10 G N -0.278 108.516 108.800 -0.009 0.000 3.392 10 G HA2 0.697 4.657 3.960 0.000 0.000 0.188 10 G HA3 0.697 4.657 3.960 0.000 0.000 0.188 10 G C 0.683 175.619 174.900 0.061 0.000 1.485 10 G CA -0.113 45.002 45.100 0.027 0.000 0.943 10 G HN 1.840 nan 8.290 nan 0.000 0.627 11 G N -1.461 107.367 108.800 0.047 0.000 2.746 11 G HA2 0.347 4.307 3.960 0.000 0.000 0.685 11 G HA3 0.347 4.307 3.960 0.000 0.000 0.685 11 G C 0.040 174.968 174.900 0.046 0.000 1.350 11 G CA 0.459 45.585 45.100 0.043 0.000 0.837 11 G HN 1.911 nan 8.290 nan 0.000 0.564 12 S N -0.565 115.149 115.700 0.023 0.000 2.617 12 S HA 0.735 5.205 4.470 0.000 0.000 0.283 12 S C 1.114 175.700 174.600 -0.024 0.000 1.189 12 S CA 0.543 58.748 58.200 0.009 0.000 1.036 12 S CB 2.001 65.187 63.200 -0.024 0.000 1.014 12 S HN 2.268 nan 8.310 nan 0.000 0.522 13 G N 0.852 109.626 108.800 -0.043 0.000 3.605 13 G HA2 0.232 4.192 3.960 0.000 0.000 0.277 13 G HA3 0.232 4.192 3.960 0.000 0.000 0.277 13 G C 0.793 175.447 174.900 -0.411 0.000 1.093 13 G CA 0.089 45.131 45.100 -0.096 0.000 0.821 13 G HN 0.787 nan 8.290 nan 0.000 0.532 14 T N 0.512 114.763 114.554 -0.504 0.000 2.620 14 T HA -0.308 4.042 4.350 0.000 0.000 0.267 14 T C 2.240 176.631 174.700 -0.516 0.000 1.044 14 T CA 1.434 63.072 62.100 -0.769 0.000 1.161 14 T CB -0.164 68.520 68.868 -0.306 0.000 0.862 14 T HN 0.394 nan 8.240 nan 0.000 0.438 15 R N 0.828 121.167 120.500 -0.268 0.000 2.154 15 R HA -0.109 4.231 4.340 0.000 0.000 0.236 15 R C 2.159 178.363 176.300 -0.161 0.000 1.121 15 R CA 1.743 57.736 56.100 -0.179 0.000 0.915 15 R CB -0.698 29.507 30.300 -0.158 0.000 0.856 15 R HN 0.397 nan 8.270 nan 0.000 0.431 16 L N 1.064 122.191 121.223 -0.160 0.000 2.749 16 L HA -0.048 4.292 4.340 0.000 0.000 0.245 16 L C 0.435 177.437 176.870 0.220 0.000 1.156 16 L CA 0.047 54.861 54.840 -0.044 0.000 0.890 16 L CB -0.914 41.139 42.059 -0.011 0.000 1.036 16 L HN 0.363 nan 8.230 nan 0.000 0.441 17 H N 1.111 120.218 119.070 0.060 0.000 2.836 17 H HA 0.013 4.569 4.556 0.000 0.000 0.368 17 H C -1.097 174.293 175.328 0.104 0.000 1.164 17 H CA -1.447 54.645 56.048 0.073 0.000 1.425 17 H CB 0.605 30.393 29.762 0.042 0.000 1.414 17 H HN 0.001 nan 8.280 nan 0.000 0.614 18 P HA 0.011 nan 4.420 nan 0.000 0.249 18 P C 0.920 178.247 177.300 0.045 0.000 1.229 18 P CA 0.542 63.672 63.100 0.049 0.000 0.788 18 P CB 0.112 31.808 31.700 -0.005 0.000 1.072 19 A N 1.405 124.301 122.820 0.127 0.000 1.927 19 A HA -0.167 4.153 4.320 0.000 0.000 0.220 19 A C 1.920 179.557 177.584 0.088 0.000 1.185 19 A CA 2.476 54.572 52.037 0.097 0.000 0.639 19 A CB -1.723 17.373 19.000 0.160 0.000 0.820 19 A HN 0.394 nan 8.150 nan 0.000 0.451 20 T N -2.815 111.835 114.554 0.158 0.000 3.251 20 T HA 0.498 4.848 4.350 0.000 0.000 0.259 20 T C 1.071 175.811 174.700 0.067 0.000 0.998 20 T CA -0.111 62.073 62.100 0.140 0.000 0.905 20 T CB -0.010 68.981 68.868 0.205 0.000 1.067 20 T HN 0.261 nan 8.240 nan 0.000 0.569 21 L N -0.060 121.108 121.223 -0.092 0.000 2.240 21 L HA 0.217 4.557 4.340 0.000 0.000 0.211 21 L C 2.747 179.563 176.870 -0.091 0.000 1.106 21 L CA 1.070 55.777 54.840 -0.222 0.000 0.793 21 L CB -0.250 41.640 42.059 -0.282 0.000 0.927 21 L HN 0.519 nan 8.230 nan 0.000 0.446 22 A N -0.487 122.303 122.820 -0.050 0.000 2.014 22 A HA 0.282 4.602 4.320 0.000 0.000 0.210 22 A C 0.631 178.201 177.584 -0.022 0.000 1.188 22 A CA 0.446 52.461 52.037 -0.036 0.000 0.731 22 A CB 0.183 19.161 19.000 -0.037 0.000 0.858 22 A HN 0.259 nan 8.150 nan 0.000 0.464 23 I N -3.217 117.347 120.570 -0.010 0.000 3.102 23 I HA 0.418 4.588 4.170 0.000 0.000 0.310 23 I C -0.252 175.879 176.117 0.024 0.000 1.246 23 I CA -0.860 60.432 61.300 -0.013 0.000 0.979 23 I CB 1.577 39.549 38.000 -0.047 0.000 1.267 23 I HN -0.203 nan 8.210 nan 0.000 0.451 24 S N 1.423 117.139 115.700 0.028 0.000 2.549 24 S HA 0.155 4.625 4.470 0.000 0.000 0.279 24 S C 1.151 175.799 174.600 0.080 0.000 1.321 24 S CA -0.450 57.809 58.200 0.098 0.000 1.054 24 S CB 0.812 64.137 63.200 0.208 0.000 0.899 24 S HN 0.747 nan 8.310 nan 0.000 0.497 25 K N 2.494 122.958 120.400 0.106 0.000 2.077 25 K HA -0.271 4.050 4.320 0.000 0.000 0.213 25 K C 1.517 178.181 176.600 0.107 0.000 1.051 25 K CA 1.889 58.231 56.287 0.092 0.000 0.929 25 K CB -0.140 32.413 32.500 0.088 0.000 0.715 25 K HN 0.552 nan 8.250 nan 0.000 0.451 26 Q N 0.161 120.073 119.800 0.187 0.000 2.508 26 Q HA -0.046 4.294 4.340 0.000 0.000 0.214 26 Q C 1.376 177.478 176.000 0.171 0.000 0.979 26 Q CA 0.805 56.763 55.803 0.258 0.000 0.911 26 Q CB 0.102 29.102 28.738 0.438 0.000 0.969 26 Q HN 0.375 nan 8.270 nan 0.000 0.504 27 L N -0.458 120.760 121.223 -0.008 0.000 2.607 27 L HA 0.197 4.537 4.340 0.000 0.000 0.228 27 L C 0.150 176.983 176.870 -0.061 0.000 1.123 27 L CA -0.271 54.496 54.840 -0.122 0.000 0.890 27 L CB 0.117 41.997 42.059 -0.299 0.000 1.103 27 L HN 0.157 nan 8.230 nan 0.000 0.468 28 L N 0.672 121.889 121.223 -0.010 0.000 2.453 28 L HA 0.255 4.595 4.340 0.000 0.000 0.261 28 L C -2.136 174.735 176.870 0.002 0.000 1.179 28 L CA -1.815 53.020 54.840 -0.008 0.000 0.813 28 L CB 0.149 42.218 42.059 0.016 0.000 1.110 28 L HN -0.200 nan 8.230 nan 0.000 0.466 29 P HA 0.160 nan 4.420 nan 0.000 0.282 29 P C -1.004 176.322 177.300 0.044 0.000 1.249 29 P CA -0.344 62.756 63.100 -0.000 0.000 0.806 29 P CB 1.144 32.820 31.700 -0.040 0.000 0.984 30 V N 5.310 125.288 119.914 0.106 0.000 2.311 30 V HA 0.152 4.272 4.120 0.000 0.000 0.275 30 V C 0.554 176.772 176.094 0.207 0.000 1.022 30 V CA 0.121 62.466 62.300 0.075 0.000 0.830 30 V CB -0.613 31.130 31.823 -0.133 0.000 1.012 30 V HN 0.679 nan 8.190 nan 0.000 0.452 31 Y N 4.768 125.077 120.300 0.015 0.000 2.740 31 Y HA -0.437 4.113 4.550 0.000 0.000 0.477 31 Y C 1.404 177.319 175.900 0.024 0.000 1.087 31 Y CA 2.599 60.712 58.100 0.021 0.000 2.923 31 Y CB -0.913 37.566 38.460 0.031 0.000 1.083 31 Y HN 0.774 nan 8.280 nan 0.000 0.601 32 D N 0.964 121.270 120.400 -0.157 0.000 2.503 32 D HA 0.220 4.860 4.640 0.000 0.000 0.218 32 D C -0.061 176.144 176.300 -0.158 0.000 1.183 32 D CA 0.503 54.311 54.000 -0.320 0.000 0.827 32 D CB 0.124 40.641 40.800 -0.472 0.000 1.034 32 D HN 0.711 nan 8.370 nan 0.000 0.510 33 K N -0.981 119.372 120.400 -0.079 0.000 2.555 33 K HA 0.564 4.884 4.320 0.000 0.000 0.279 33 K C -3.419 173.055 176.600 -0.211 0.000 0.986 33 K CA -1.956 54.163 56.287 -0.279 0.000 0.880 33 K CB 1.431 33.733 32.500 -0.330 0.000 1.474 33 K HN -0.352 nan 8.250 nan 0.000 0.433 34 P HA -0.001 nan 4.420 nan 0.000 0.268 34 P C 0.777 178.136 177.300 0.099 0.000 1.204 34 P CA -0.172 62.819 63.100 -0.183 0.000 0.768 34 P CB 0.510 32.056 31.700 -0.257 0.000 0.842 35 M N 3.887 123.620 119.600 0.222 0.000 2.124 35 M HA -0.256 4.224 4.480 0.000 0.000 0.253 35 M C 1.716 178.300 176.300 0.473 0.000 1.077 35 M CA 2.109 57.627 55.300 0.362 0.000 1.085 35 M CB -0.534 32.181 32.600 0.191 0.000 1.320 35 M HN 0.335 nan 8.290 nan 0.000 0.404 36 I N -0.290 120.513 120.570 0.388 0.000 2.530 36 I HA -0.317 3.853 4.170 0.000 0.000 0.257 36 I C 1.541 177.939 176.117 0.469 0.000 1.179 36 I CA 1.174 62.730 61.300 0.426 0.000 1.440 36 I CB -0.203 38.086 38.000 0.481 0.000 1.087 36 I HN 0.314 nan 8.210 nan 0.000 0.440 37 Y N 0.373 120.791 120.300 0.197 0.000 2.165 37 Y HA -0.294 4.256 4.550 0.000 0.000 0.286 37 Y C 2.210 178.104 175.900 -0.010 0.000 1.155 37 Y CA 1.594 59.720 58.100 0.043 0.000 1.164 37 Y CB -1.334 37.035 38.460 -0.152 0.000 0.978 37 Y HN 0.254 nan 8.280 nan 0.000 0.513 38 Y N -0.047 120.448 120.300 0.326 0.000 2.049 38 Y HA -0.228 4.322 4.550 0.000 0.000 0.277 38 Y C 0.050 176.104 175.900 0.257 0.000 1.143 38 Y CA 1.952 60.207 58.100 0.260 0.000 1.115 38 Y CB -2.220 36.364 38.460 0.207 0.000 0.975 38 Y HN 0.093 nan 8.280 nan 0.000 0.487 39 P HA -0.172 nan 4.420 nan 0.000 0.217 39 P C 1.838 179.281 177.300 0.239 0.000 1.150 39 P CA 1.288 64.578 63.100 0.317 0.000 0.832 39 P CB -0.096 31.768 31.700 0.274 0.000 0.787 40 L N 1.192 122.547 121.223 0.221 0.000 2.042 40 L HA -0.163 4.177 4.340 0.000 0.000 0.210 40 L C 2.536 179.494 176.870 0.147 0.000 1.076 40 L CA 2.665 57.605 54.840 0.167 0.000 0.749 40 L CB -1.632 40.521 42.059 0.157 0.000 0.893 40 L HN 0.032 nan 8.230 nan 0.000 0.432 41 S N -2.562 113.218 115.700 0.134 0.000 2.402 41 S HA -0.185 4.285 4.470 0.000 0.000 0.229 41 S C 1.869 176.571 174.600 0.170 0.000 1.021 41 S CA 1.429 59.698 58.200 0.115 0.000 0.974 41 S CB -1.206 62.051 63.200 0.095 0.000 0.800 41 S HN 0.553 nan 8.310 nan 0.000 0.484 42 T N 3.447 118.137 114.554 0.228 0.000 2.652 42 T HA 0.005 4.355 4.350 0.000 0.000 0.267 42 T C 1.740 176.519 174.700 0.133 0.000 1.039 42 T CA 1.771 64.008 62.100 0.228 0.000 1.153 42 T CB -0.668 68.364 68.868 0.273 0.000 0.863 42 T HN 0.345 nan 8.240 nan 0.000 0.428 43 L N 0.108 121.408 121.223 0.129 0.000 2.042 43 L HA -0.133 4.207 4.340 0.000 0.000 0.210 43 L C 2.742 179.723 176.870 0.186 0.000 1.076 43 L CA 1.413 56.327 54.840 0.124 0.000 0.749 43 L CB -0.610 41.513 42.059 0.107 0.000 0.893 43 L HN 0.324 nan 8.230 nan 0.000 0.432 44 M N -0.524 119.200 119.600 0.207 0.000 2.108 44 M HA -0.239 4.241 4.480 0.000 0.000 0.261 44 M C 2.262 178.682 176.300 0.200 0.000 1.066 44 M CA 1.802 57.281 55.300 0.297 0.000 1.107 44 M CB -0.369 32.377 32.600 0.243 0.000 1.356 44 M HN 0.212 nan 8.290 nan 0.000 0.406 45 L N -0.405 120.888 121.223 0.117 0.000 2.265 45 L HA -0.115 4.226 4.340 0.000 0.000 0.215 45 L C 2.397 179.370 176.870 0.172 0.000 1.117 45 L CA 0.586 55.487 54.840 0.102 0.000 0.782 45 L CB -0.606 41.508 42.059 0.092 0.000 0.914 45 L HN 0.277 nan 8.230 nan 0.000 0.441 46 A N -0.482 122.421 122.820 0.138 0.000 2.238 46 A HA 0.285 4.605 4.320 0.000 0.000 0.208 46 A C 1.738 179.437 177.584 0.191 0.000 1.177 46 A CA 0.675 52.791 52.037 0.133 0.000 0.804 46 A CB -0.485 18.644 19.000 0.216 0.000 0.823 46 A HN 0.493 nan 8.150 nan 0.000 0.482 47 G N -0.786 108.182 108.800 0.281 0.000 2.143 47 G HA2 -0.224 3.736 3.960 0.000 0.000 0.248 47 G HA3 -0.224 3.736 3.960 0.000 0.000 0.248 47 G C 0.051 175.177 174.900 0.376 0.000 0.991 47 G CA 0.296 45.642 45.100 0.410 0.000 0.689 47 G HN 0.493 nan 8.290 nan 0.000 0.522 48 I N -0.062 120.690 120.570 0.304 0.000 2.342 48 I HA 0.369 4.539 4.170 0.000 0.000 0.291 48 I C 1.497 177.659 176.117 0.074 0.000 1.010 48 I CA -0.547 60.851 61.300 0.163 0.000 1.308 48 I CB 1.209 39.301 38.000 0.153 0.000 1.400 48 I HN 0.079 nan 8.210 nan 0.000 0.488 49 R N 3.182 123.612 120.500 -0.117 0.000 2.344 49 R HA 0.151 4.491 4.340 0.000 0.000 0.209 49 R C 0.233 176.464 176.300 -0.114 0.000 0.886 49 R CA -0.047 55.880 56.100 -0.287 0.000 1.040 49 R CB 0.561 30.488 30.300 -0.622 0.000 1.114 49 R HN 0.556 nan 8.270 nan 0.000 0.547 50 E N 1.715 121.898 120.200 -0.029 0.000 2.109 50 E HA 0.374 4.724 4.350 0.000 0.000 0.278 50 E C -1.096 175.622 176.600 0.196 0.000 0.954 50 E CA -0.257 56.182 56.400 0.065 0.000 0.779 50 E CB 0.784 30.509 29.700 0.043 0.000 1.093 50 E HN 0.043 nan 8.360 nan 0.000 0.401 51 I N 4.660 125.308 120.570 0.131 0.000 2.619 51 I HA 0.246 4.416 4.170 0.000 0.000 0.292 51 I C -1.225 174.681 176.117 -0.353 0.000 1.100 51 I CA -1.128 60.168 61.300 -0.006 0.000 1.043 51 I CB 1.863 39.841 38.000 -0.037 0.000 1.239 51 I HN 0.457 nan 8.210 nan 0.000 0.420 52 L N 7.431 128.235 121.223 -0.698 0.000 2.272 52 L HA 0.583 4.923 4.340 0.000 0.000 0.289 52 L C -0.853 175.691 176.870 -0.544 0.000 1.032 52 L CA 0.064 54.349 54.840 -0.926 0.000 0.810 52 L CB 0.928 42.074 42.059 -1.522 0.000 1.205 52 L HN 0.405 nan 8.230 nan 0.000 0.422 53 I N 6.475 126.732 120.570 -0.522 0.000 2.315 53 I HA 0.338 4.508 4.170 0.000 0.000 0.291 53 I C -0.284 175.677 176.117 -0.260 0.000 1.006 53 I CA -0.176 60.915 61.300 -0.348 0.000 1.265 53 I CB 0.986 38.804 38.000 -0.304 0.000 1.387 53 I HN 0.517 nan 8.210 nan 0.000 0.475 54 I N 6.225 126.646 120.570 -0.249 0.000 2.392 54 I HA 0.446 4.616 4.170 0.000 0.000 0.295 54 I C 0.225 176.202 176.117 -0.232 0.000 0.985 54 I CA 0.007 61.190 61.300 -0.195 0.000 1.221 54 I CB 1.697 39.599 38.000 -0.164 0.000 1.366 54 I HN 0.672 nan 8.210 nan 0.000 0.467 55 S N 2.812 118.409 115.700 -0.173 0.000 2.727 55 S HA 0.482 4.952 4.470 0.000 0.000 0.278 55 S C -0.368 174.217 174.600 -0.024 0.000 1.186 55 S CA -0.749 57.353 58.200 -0.163 0.000 0.836 55 S CB 1.412 64.391 63.200 -0.369 0.000 1.186 55 S HN 0.654 nan 8.310 nan 0.000 0.499 56 T N -0.540 114.046 114.554 0.053 0.000 2.856 56 T HA 0.412 4.762 4.350 0.000 0.000 0.306 56 T C -1.969 172.770 174.700 0.065 0.000 1.062 56 T CA -0.860 61.279 62.100 0.065 0.000 1.083 56 T CB -0.021 68.901 68.868 0.090 0.000 0.984 56 T HN 0.388 nan 8.240 nan 0.000 0.542 57 P HA -0.122 nan 4.420 nan 0.000 0.218 57 P C 1.610 178.937 177.300 0.046 0.000 1.148 57 P CA 1.013 64.135 63.100 0.037 0.000 0.822 57 P CB 0.053 31.769 31.700 0.027 0.000 0.784 58 Q N -0.627 119.207 119.800 0.056 0.000 2.187 58 Q HA -0.120 4.220 4.340 0.000 0.000 0.199 58 Q C 0.902 176.940 176.000 0.064 0.000 0.957 58 Q CA 1.277 57.109 55.803 0.049 0.000 0.857 58 Q CB -0.200 28.565 28.738 0.045 0.000 0.929 58 Q HN 0.082 nan 8.270 nan 0.000 0.453 59 D N -0.656 119.817 120.400 0.121 0.000 2.379 59 D HA 0.034 4.674 4.640 0.000 0.000 0.208 59 D C 1.323 177.785 176.300 0.269 0.000 1.065 59 D CA 0.261 54.359 54.000 0.164 0.000 0.848 59 D CB 0.273 41.210 40.800 0.229 0.000 0.949 59 D HN 0.125 nan 8.370 nan 0.000 0.509 60 T N 1.406 116.091 114.554 0.218 0.000 2.624 60 T HA -0.151 4.199 4.350 0.000 0.000 0.268 60 T C -0.977 173.753 174.700 0.050 0.000 1.041 60 T CA 1.531 63.733 62.100 0.168 0.000 1.159 60 T CB -0.677 68.211 68.868 0.033 0.000 0.863 60 T HN 0.145 nan 8.240 nan 0.000 0.434 61 P HA -0.126 nan 4.420 nan 0.000 0.216 61 P C 1.583 178.841 177.300 -0.072 0.000 1.154 61 P CA 1.375 64.435 63.100 -0.067 0.000 0.865 61 P CB -0.067 31.609 31.700 -0.041 0.000 0.789 62 R N -1.991 118.480 120.500 -0.049 0.000 2.090 62 R HA -0.011 4.329 4.340 0.000 0.000 0.228 62 R C 2.403 178.634 176.300 -0.114 0.000 1.110 62 R CA 1.106 57.142 56.100 -0.107 0.000 0.973 62 R CB -1.227 28.974 30.300 -0.165 0.000 0.869 62 R HN 0.296 nan 8.270 nan 0.000 0.440 63 F N 1.744 121.667 119.950 -0.045 0.000 2.102 63 F HA -0.177 4.350 4.527 0.000 0.000 0.298 63 F C 2.743 178.507 175.800 -0.060 0.000 1.105 63 F CA 1.439 59.450 58.000 0.019 0.000 1.239 63 F CB -0.241 38.818 39.000 0.097 0.000 0.991 63 F HN 0.043 nan 8.300 nan 0.000 0.474 64 Q N -0.307 119.402 119.800 -0.152 0.000 2.124 64 Q HA -0.294 4.046 4.340 0.000 0.000 0.202 64 Q C 2.192 178.115 176.000 -0.128 0.000 0.977 64 Q CA 1.655 57.227 55.803 -0.385 0.000 0.850 64 Q CB -0.335 28.041 28.738 -0.603 0.000 0.901 64 Q HN 0.503 nan 8.270 nan 0.000 0.429 65 Q N 0.441 120.185 119.800 -0.092 0.000 2.181 65 Q HA -0.203 4.137 4.340 0.000 0.000 0.205 65 Q C 1.948 177.932 176.000 -0.026 0.000 0.980 65 Q CA 1.115 56.882 55.803 -0.061 0.000 0.862 65 Q CB 0.027 28.728 28.738 -0.061 0.000 0.905 65 Q HN 0.348 nan 8.270 nan 0.000 0.429 66 L N -0.597 120.631 121.223 0.009 0.000 2.102 66 L HA 0.043 4.383 4.340 0.000 0.000 0.202 66 L C 1.533 178.452 176.870 0.081 0.000 1.076 66 L CA 1.516 56.394 54.840 0.064 0.000 0.761 66 L CB 0.034 42.147 42.059 0.090 0.000 0.921 66 L HN 0.273 nan 8.230 nan 0.000 0.444 67 L N -0.614 120.663 121.223 0.090 0.000 2.616 67 L HA 0.453 4.793 4.340 0.000 0.000 0.229 67 L C 1.288 178.079 176.870 -0.132 0.000 1.110 67 L CA 0.091 54.919 54.840 -0.020 0.000 0.884 67 L CB -0.748 41.414 42.059 0.172 0.000 1.115 67 L HN 0.438 nan 8.230 nan 0.000 0.481 68 G N 2.192 110.971 108.800 -0.035 0.000 2.633 68 G HA2 -0.382 3.578 3.960 0.000 0.000 0.263 68 G HA3 -0.382 3.578 3.960 0.000 0.000 0.263 68 G C 0.268 175.196 174.900 0.047 0.000 1.310 68 G CA 0.383 45.454 45.100 -0.048 0.000 0.914 68 G HN 0.523 nan 8.290 nan 0.000 0.569 69 D N -0.443 119.959 120.400 0.004 0.000 2.355 69 D HA 0.361 5.001 4.640 0.000 0.000 0.218 69 D C 1.862 178.144 176.300 -0.031 0.000 1.004 69 D CA 1.521 55.544 54.000 0.038 0.000 0.880 69 D CB -0.194 40.620 40.800 0.023 0.000 0.911 69 D HN 2.186 nan 8.370 nan 0.000 0.528 70 G N -0.207 108.523 108.800 -0.116 0.000 2.232 70 G HA2 -0.347 3.613 3.960 0.000 0.000 0.226 70 G HA3 -0.347 3.613 3.960 0.000 0.000 0.226 70 G C 1.317 176.165 174.900 -0.087 0.000 0.996 70 G CA 0.581 45.605 45.100 -0.126 0.000 0.626 70 G HN 0.540 nan 8.290 nan 0.000 0.509 71 S N 0.919 116.575 115.700 -0.074 0.000 2.419 71 S HA -0.084 4.386 4.470 0.000 0.000 0.233 71 S C 1.838 176.440 174.600 0.003 0.000 1.016 71 S CA 1.430 59.618 58.200 -0.021 0.000 0.974 71 S CB -0.269 62.921 63.200 -0.017 0.000 0.786 71 S HN 0.473 nan 8.310 nan 0.000 0.492 72 N N 0.337 118.984 118.700 -0.089 0.000 2.381 72 N HA -0.027 4.713 4.740 0.000 0.000 0.182 72 N C 0.027 175.686 175.510 0.248 0.000 1.025 72 N CA 0.856 53.899 53.050 -0.013 0.000 0.888 72 N CB -0.208 38.188 38.487 -0.151 0.000 0.965 72 N HN 0.619 nan 8.380 nan 0.000 0.438 73 W N -0.053 121.297 121.300 0.083 0.000 2.771 73 W HA 0.456 5.116 4.660 0.000 0.000 0.412 73 W C 1.117 177.731 176.519 0.158 0.000 0.965 73 W CA -0.582 56.833 57.345 0.117 0.000 2.045 73 W CB -0.789 28.729 29.460 0.096 0.000 1.176 73 W HN 0.037 nan 8.180 nan 0.000 0.634 74 G N 0.929 109.906 108.800 0.295 0.000 2.175 74 G HA2 -0.322 3.638 3.960 0.000 0.000 0.265 74 G HA3 -0.322 3.638 3.960 0.000 0.000 0.265 74 G C 0.248 175.183 174.900 0.059 0.000 0.979 74 G CA 0.571 45.787 45.100 0.194 0.000 0.663 74 G HN 0.219 nan 8.290 nan 0.000 0.533 75 L N -0.548 120.737 121.223 0.103 0.000 2.448 75 L HA 0.691 5.031 4.340 0.000 0.000 0.258 75 L C 0.078 176.932 176.870 -0.027 0.000 1.104 75 L CA -0.880 53.965 54.840 0.008 0.000 0.800 75 L CB 0.898 43.017 42.059 0.099 0.000 1.241 75 L HN 0.072 nan 8.230 nan 0.000 0.472 76 D N 1.349 121.723 120.400 -0.043 0.000 2.408 76 D HA 0.376 5.016 4.640 0.000 0.000 0.261 76 D C -1.000 175.281 176.300 -0.033 0.000 1.190 76 D CA -0.258 53.725 54.000 -0.029 0.000 0.910 76 D CB 0.538 41.325 40.800 -0.022 0.000 1.097 76 D HN 0.268 nan 8.370 nan 0.000 0.522 77 L N 2.623 123.802 121.223 -0.073 0.000 2.312 77 L HA 0.465 4.805 4.340 0.000 0.000 0.281 77 L C 0.661 177.361 176.870 -0.284 0.000 1.070 77 L CA -0.540 54.177 54.840 -0.206 0.000 0.805 77 L CB 1.418 43.335 42.059 -0.237 0.000 1.174 77 L HN 0.267 nan 8.230 nan 0.000 0.434 78 Q N 1.786 121.304 119.800 -0.471 0.000 2.587 78 Q HA 0.589 4.929 4.340 0.000 0.000 0.293 78 Q C -1.791 173.765 176.000 -0.740 0.000 1.083 78 Q CA -0.862 54.688 55.803 -0.421 0.000 0.792 78 Q CB 2.914 31.546 28.738 -0.177 0.000 1.484 78 Q HN 0.360 nan 8.270 nan 0.000 0.446 79 Y N -0.872 119.350 120.300 -0.130 0.000 2.553 79 Y HA 0.798 5.348 4.550 0.000 0.000 0.347 79 Y C -0.439 175.388 175.900 -0.121 0.000 1.019 79 Y CA -0.753 57.269 58.100 -0.131 0.000 1.032 79 Y CB 2.502 40.919 38.460 -0.070 0.000 1.284 79 Y HN 0.747 nan 8.280 nan 0.000 0.466 80 A N 0.770 123.607 122.820 0.027 0.000 2.581 80 A HA 0.887 5.207 4.320 0.000 0.000 0.290 80 A C -2.110 175.464 177.584 -0.017 0.000 1.119 80 A CA -0.720 51.309 52.037 -0.013 0.000 0.670 80 A CB 1.389 20.346 19.000 -0.072 0.000 1.280 80 A HN 0.469 nan 8.150 nan 0.000 0.425 81 V N 0.185 120.089 119.914 -0.018 0.000 2.962 81 V HA 0.641 4.761 4.120 0.000 0.000 0.313 81 V C -0.690 175.394 176.094 -0.017 0.000 1.099 81 V CA -0.387 61.906 62.300 -0.012 0.000 0.971 81 V CB 1.991 33.817 31.823 0.006 0.000 1.028 81 V HN 0.900 nan 8.190 nan 0.000 0.430 82 Q N 4.430 124.223 119.800 -0.013 0.000 2.394 82 Q HA 0.386 4.726 4.340 0.000 0.000 0.261 82 Q C -2.129 173.875 176.000 0.007 0.000 1.023 82 Q CA -1.672 54.127 55.803 -0.007 0.000 0.720 82 Q CB 2.325 31.055 28.738 -0.014 0.000 1.241 82 Q HN 0.456 nan 8.270 nan 0.000 0.483 83 P HA -0.082 nan 4.420 nan 0.000 0.219 83 P C -0.139 177.172 177.300 0.018 0.000 1.146 83 P CA 0.811 63.920 63.100 0.016 0.000 0.808 83 P CB 0.382 32.090 31.700 0.013 0.000 0.779 84 S N -1.609 114.100 115.700 0.015 0.000 2.546 84 S HA 0.494 4.964 4.470 0.000 0.000 0.272 84 S C -2.958 171.652 174.600 0.016 0.000 1.140 84 S CA -1.710 56.500 58.200 0.017 0.000 0.920 84 S CB 1.221 64.430 63.200 0.015 0.000 1.083 84 S HN -0.256 nan 8.310 nan 0.000 0.476 85 P HA 0.346 nan 4.420 nan 0.000 0.231 85 P C -0.719 176.593 177.300 0.019 0.000 1.811 85 P CA -0.185 62.926 63.100 0.019 0.000 1.051 85 P CB -0.143 31.570 31.700 0.021 0.000 1.951 86 D N 1.401 121.812 120.400 0.018 0.000 2.336 86 D HA 0.319 4.959 4.640 0.000 0.000 0.228 86 D C 1.126 177.440 176.300 0.023 0.000 1.120 86 D CA 0.626 54.636 54.000 0.018 0.000 0.839 86 D CB 0.008 40.817 40.800 0.015 0.000 0.932 86 D HN 0.357 nan 8.370 nan 0.000 0.509 87 G N -0.247 108.571 108.800 0.029 0.000 2.528 87 G HA2 -0.148 3.812 3.960 0.000 0.000 0.681 87 G HA3 -0.148 3.812 3.960 0.000 0.000 0.681 87 G C 0.487 175.415 174.900 0.047 0.000 1.340 87 G CA -0.860 44.263 45.100 0.039 0.000 0.855 87 G HN 0.071 nan 8.290 nan 0.000 0.649 88 L N 0.854 122.114 121.223 0.062 0.000 2.079 88 L HA -0.138 4.202 4.340 0.000 0.000 0.210 88 L C 3.245 180.172 176.870 0.095 0.000 1.081 88 L CA 2.434 57.319 54.840 0.075 0.000 0.752 88 L CB -1.002 41.105 42.059 0.080 0.000 0.896 88 L HN 0.944 nan 8.230 nan 0.000 0.433 89 A N -0.649 122.227 122.820 0.093 0.000 2.070 89 A HA -0.235 4.085 4.320 0.000 0.000 0.220 89 A C 2.228 179.914 177.584 0.170 0.000 1.159 89 A CA 1.230 53.363 52.037 0.160 0.000 0.656 89 A CB -0.477 18.559 19.000 0.060 0.000 0.800 89 A HN 0.468 nan 8.150 nan 0.000 0.453 90 Q N -0.816 119.031 119.800 0.078 0.000 2.234 90 Q HA -0.159 4.181 4.340 0.000 0.000 0.206 90 Q C 2.249 178.253 176.000 0.007 0.000 0.980 90 Q CA 1.045 56.875 55.803 0.045 0.000 0.869 90 Q CB -0.323 28.427 28.738 0.019 0.000 0.912 90 Q HN 0.725 nan 8.270 nan 0.000 0.436 91 A N -0.185 122.601 122.820 -0.056 0.000 2.024 91 A HA -0.184 4.136 4.320 0.000 0.000 0.220 91 A C 1.521 178.890 177.584 -0.359 0.000 1.164 91 A CA 1.178 53.068 52.037 -0.245 0.000 0.643 91 A CB -0.648 18.124 19.000 -0.379 0.000 0.806 91 A HN 0.400 nan 8.150 nan 0.000 0.451 92 F N -0.369 119.577 119.950 -0.007 0.000 2.367 92 F HA 0.071 4.598 4.527 0.000 0.000 0.298 92 F C 1.982 177.783 175.800 0.002 0.000 1.094 92 F CA 0.701 58.698 58.000 -0.004 0.000 1.409 92 F CB -0.201 38.767 39.000 -0.052 0.000 1.064 92 F HN 0.099 nan 8.300 nan 0.000 0.528 93 L N -0.410 120.887 121.223 0.123 0.000 2.044 93 L HA -0.135 4.205 4.340 0.000 0.000 0.205 93 L C 2.214 179.109 176.870 0.042 0.000 1.075 93 L CA 1.224 56.108 54.840 0.073 0.000 0.747 93 L CB -0.682 41.407 42.059 0.050 0.000 0.903 93 L HN 0.091 nan 8.230 nan 0.000 0.435 94 I N 0.205 120.780 120.570 0.008 0.000 2.493 94 I HA -0.149 4.021 4.170 0.000 0.000 0.254 94 I C 2.054 178.169 176.117 -0.002 0.000 1.160 94 I CA 1.306 62.600 61.300 -0.009 0.000 1.445 94 I CB -0.419 37.556 38.000 -0.042 0.000 1.086 94 I HN 0.260 nan 8.210 nan 0.000 0.433 95 G N -0.460 108.339 108.800 -0.001 0.000 3.277 95 G HA2 0.003 3.963 3.960 0.000 0.000 0.243 95 G HA3 0.003 3.963 3.960 0.000 0.000 0.243 95 G C 1.165 176.161 174.900 0.161 0.000 1.107 95 G CA -0.204 44.932 45.100 0.060 0.000 0.771 95 G HN 0.324 nan 8.290 nan 0.000 0.544 96 E N 1.384 121.655 120.200 0.118 0.000 2.021 96 E HA -0.249 4.101 4.350 0.000 0.000 0.200 96 E C 2.666 179.325 176.600 0.097 0.000 1.015 96 E CA 1.966 58.434 56.400 0.113 0.000 0.824 96 E CB -0.149 29.598 29.700 0.079 0.000 0.762 96 E HN 0.404 nan 8.360 nan 0.000 0.454 97 S N -0.407 115.346 115.700 0.089 0.000 2.423 97 S HA -0.179 4.291 4.470 0.000 0.000 0.231 97 S C 1.909 176.558 174.600 0.081 0.000 1.014 97 S CA 0.990 59.230 58.200 0.068 0.000 0.965 97 S CB -0.581 62.654 63.200 0.059 0.000 0.785 97 S HN 0.484 nan 8.310 nan 0.000 0.495 98 F N 1.811 121.760 119.950 -0.002 0.000 2.186 98 F HA 0.200 4.727 4.527 0.000 0.000 0.299 98 F C 1.731 177.532 175.800 0.001 0.000 1.090 98 F CA 1.011 59.005 58.000 -0.011 0.000 1.307 98 F CB -0.245 38.736 39.000 -0.032 0.000 1.019 98 F HN 0.208 nan 8.300 nan 0.000 0.489 99 I N -0.072 120.429 120.570 -0.115 0.000 2.333 99 I HA 0.038 4.208 4.170 0.000 0.000 0.246 99 I C 2.083 178.112 176.117 -0.147 0.000 1.106 99 I CA 0.778 61.974 61.300 -0.172 0.000 1.411 99 I CB -1.148 36.902 38.000 0.083 0.000 1.082 99 I HN 0.411 nan 8.210 nan 0.000 0.420 100 G N 1.608 110.367 108.800 -0.069 0.000 2.611 100 G HA2 -0.352 3.608 3.960 0.000 0.000 0.301 100 G HA3 -0.352 3.608 3.960 0.000 0.000 0.301 100 G C 0.380 175.263 174.900 -0.028 0.000 1.233 100 G CA 0.488 45.557 45.100 -0.051 0.000 0.993 100 G HN 0.374 nan 8.290 nan 0.000 0.553 101 N N 2.600 121.280 118.700 -0.034 0.000 2.376 101 N HA 0.230 4.970 4.740 0.000 0.000 0.249 101 N C -0.590 174.913 175.510 -0.011 0.000 1.140 101 N CA 0.278 53.319 53.050 -0.014 0.000 0.870 101 N CB 0.196 38.675 38.487 -0.013 0.000 1.124 101 N HN 0.442 nan 8.380 nan 0.000 0.505 102 D N 0.149 120.537 120.400 -0.020 0.000 2.326 102 D HA 0.332 4.972 4.640 0.000 0.000 0.248 102 D C 0.865 177.190 176.300 0.042 0.000 1.001 102 D CA -0.481 53.515 54.000 -0.008 0.000 0.961 102 D CB 1.911 42.677 40.800 -0.055 0.000 1.183 102 D HN -0.070 nan 8.370 nan 0.000 0.502 103 L N 0.565 121.825 121.223 0.062 0.000 2.479 103 L HA 0.248 4.588 4.340 0.000 0.000 0.270 103 L C 1.033 177.989 176.870 0.144 0.000 1.236 103 L CA 0.310 55.218 54.840 0.113 0.000 0.823 103 L CB 0.226 42.351 42.059 0.109 0.000 1.098 103 L HN 0.486 nan 8.230 nan 0.000 0.500 104 S N -0.143 115.686 115.700 0.216 0.000 2.688 104 S HA 0.929 5.399 4.470 0.000 0.000 0.275 104 S C -1.107 173.632 174.600 0.232 0.000 1.175 104 S CA -0.423 57.923 58.200 0.243 0.000 0.818 104 S CB 1.990 65.387 63.200 0.328 0.000 1.157 104 S HN 0.886 nan 8.310 nan 0.000 0.482 105 A N 0.042 122.953 122.820 0.152 0.000 2.549 105 A HA 0.834 5.154 4.320 0.000 0.000 0.297 105 A C -1.735 175.875 177.584 0.043 0.000 1.061 105 A CA -0.661 51.327 52.037 -0.082 0.000 0.690 105 A CB 1.616 20.355 19.000 -0.435 0.000 1.287 105 A HN 1.497 nan 8.150 nan 0.000 0.402 106 L N 1.755 123.025 121.223 0.079 0.000 2.386 106 L HA 0.883 5.223 4.340 0.000 0.000 0.271 106 L C -1.353 175.600 176.870 0.138 0.000 0.993 106 L CA -0.616 54.332 54.840 0.180 0.000 0.819 106 L CB 1.867 44.184 42.059 0.430 0.000 1.294 106 L HN 0.873 nan 8.230 nan 0.000 0.414 107 V N 5.664 125.641 119.914 0.105 0.000 2.841 107 V HA 0.527 4.647 4.120 0.000 0.000 0.310 107 V C -0.625 175.569 176.094 0.167 0.000 1.090 107 V CA -0.699 61.671 62.300 0.117 0.000 0.930 107 V CB 2.316 34.190 31.823 0.086 0.000 1.014 107 V HN 0.776 nan 8.190 nan 0.000 0.425 108 L N 4.732 126.086 121.223 0.219 0.000 2.417 108 L HA 0.385 4.725 4.340 0.000 0.000 0.268 108 L C 1.699 178.677 176.870 0.180 0.000 1.158 108 L CA 0.592 55.555 54.840 0.204 0.000 0.819 108 L CB 1.043 43.247 42.059 0.242 0.000 1.112 108 L HN 0.847 nan 8.230 nan 0.000 0.458 109 G N 0.422 109.309 108.800 0.146 0.000 2.848 109 G HA2 -0.124 3.836 3.960 0.000 0.000 0.208 109 G HA3 -0.124 3.836 3.960 0.000 0.000 0.208 109 G C 0.519 175.523 174.900 0.172 0.000 1.152 109 G CA 0.327 45.525 45.100 0.162 0.000 0.789 109 G HN 0.836 nan 8.290 nan 0.000 0.531 110 D N -1.202 119.278 120.400 0.133 0.000 2.571 110 D HA 0.048 4.688 4.640 0.000 0.000 0.239 110 D C -0.080 176.230 176.300 0.016 0.000 1.267 110 D CA -0.604 53.445 54.000 0.081 0.000 0.823 110 D CB -0.713 40.119 40.800 0.054 0.000 1.056 110 D HN 0.073 nan 8.370 nan 0.000 0.494 111 N N 0.901 119.641 118.700 0.067 0.000 2.425 111 N HA 0.343 5.083 4.740 0.000 0.000 0.268 111 N C -1.165 174.329 175.510 -0.027 0.000 0.991 111 N CA -0.516 52.526 53.050 -0.013 0.000 0.931 111 N CB 2.066 40.658 38.487 0.175 0.000 1.130 111 N HN 0.124 nan 8.380 nan 0.000 0.493 112 L N 4.002 125.080 121.223 -0.241 0.000 2.305 112 L HA 0.449 4.789 4.340 0.000 0.000 0.284 112 L C -1.422 175.280 176.870 -0.280 0.000 1.013 112 L CA -0.715 54.032 54.840 -0.155 0.000 0.819 112 L CB 0.622 42.514 42.059 -0.279 0.000 1.227 112 L HN 0.497 nan 8.230 nan 0.000 0.417 113 Y N 4.096 124.422 120.300 0.043 0.000 2.393 113 Y HA 0.524 5.074 4.550 0.000 0.000 0.341 113 Y C -0.905 174.920 175.900 -0.124 0.000 0.988 113 Y CA -0.444 57.550 58.100 -0.178 0.000 1.078 113 Y CB 1.860 40.023 38.460 -0.494 0.000 1.203 113 Y HN 0.438 nan 8.280 nan 0.000 0.453 114 Y N 0.774 120.991 120.300 -0.140 0.000 2.482 114 Y HA 0.717 5.267 4.550 0.000 0.000 0.334 114 Y C -0.435 175.551 175.900 0.143 0.000 1.091 114 Y CA -0.673 57.441 58.100 0.023 0.000 1.027 114 Y CB 2.191 40.787 38.460 0.227 0.000 1.306 114 Y HN 0.765 nan 8.280 nan 0.000 0.446 115 G N 3.081 111.658 108.800 -0.372 0.000 2.328 115 G HA2 0.109 4.069 3.960 0.000 0.000 0.299 115 G HA3 0.109 4.069 3.960 0.000 0.000 0.299 115 G C -2.141 172.740 174.900 -0.032 0.000 1.435 115 G CA -1.140 43.932 45.100 -0.046 0.000 0.865 115 G HN 0.877 nan 8.290 nan 0.000 0.601 116 H N 0.948 119.960 119.070 -0.096 0.000 2.929 116 H HA 0.233 4.790 4.556 0.000 0.000 0.317 116 H C 0.285 175.658 175.328 0.074 0.000 1.031 116 H CA 1.644 57.669 56.048 -0.039 0.000 1.466 116 H CB 0.578 30.297 29.762 -0.071 0.000 1.482 116 H HN 0.587 nan 8.280 nan 0.000 0.561 117 D N 3.860 123.953 120.400 -0.512 0.000 3.012 117 D HA -0.277 4.363 4.640 0.000 0.000 0.222 117 D C 0.967 177.332 176.300 0.109 0.000 1.167 117 D CA 0.865 54.719 54.000 -0.243 0.000 0.854 117 D CB -1.654 38.955 40.800 -0.318 0.000 1.107 117 D HN 0.534 nan 8.370 nan 0.000 0.421 118 F N 0.774 120.774 119.950 0.083 0.000 2.202 118 F HA -0.169 4.358 4.527 0.000 0.000 0.301 118 F C 2.290 178.066 175.800 -0.040 0.000 1.082 118 F CA 2.249 60.274 58.000 0.041 0.000 1.313 118 F CB -0.315 38.697 39.000 0.019 0.000 1.024 118 F HN 0.242 nan 8.300 nan 0.000 0.495 119 H N -0.095 118.906 119.070 -0.115 0.000 2.387 119 H HA -0.100 4.456 4.556 0.000 0.000 0.299 119 H C 1.903 177.105 175.328 -0.209 0.000 1.090 119 H CA 2.323 58.252 56.048 -0.199 0.000 1.332 119 H CB -0.145 29.554 29.762 -0.105 0.000 1.386 119 H HN 0.217 nan 8.280 nan 0.000 0.516 120 E N -0.001 120.031 120.200 -0.280 0.000 2.107 120 E HA -0.043 4.307 4.350 0.000 0.000 0.191 120 E C 2.195 178.628 176.600 -0.277 0.000 0.982 120 E CA 0.753 56.964 56.400 -0.316 0.000 0.809 120 E CB -0.443 29.157 29.700 -0.167 0.000 0.756 120 E HN 0.382 nan 8.360 nan 0.000 0.459 121 L N 0.460 121.543 121.223 -0.234 0.000 1.989 121 L HA -0.175 4.165 4.340 0.000 0.000 0.211 121 L C 1.916 178.556 176.870 -0.383 0.000 1.071 121 L CA 1.659 56.350 54.840 -0.249 0.000 0.749 121 L CB -0.552 41.345 42.059 -0.270 0.000 0.890 121 L HN 0.162 nan 8.230 nan 0.000 0.431 122 L N -0.831 120.060 121.223 -0.553 0.000 1.989 122 L HA -0.188 4.152 4.340 0.000 0.000 0.211 122 L C 2.563 179.198 176.870 -0.390 0.000 1.071 122 L CA 1.527 56.075 54.840 -0.486 0.000 0.749 122 L CB -1.535 40.252 42.059 -0.454 0.000 0.890 122 L HN 0.484 nan 8.230 nan 0.000 0.431 123 G N -0.966 107.606 108.800 -0.380 0.000 2.469 123 G HA2 -0.294 3.666 3.960 0.000 0.000 0.219 123 G HA3 -0.294 3.666 3.960 0.000 0.000 0.219 123 G C 1.739 176.474 174.900 -0.274 0.000 1.150 123 G CA 1.158 46.070 45.100 -0.312 0.000 0.763 123 G HN 0.364 nan 8.290 nan 0.000 0.561 124 S N 0.834 116.372 115.700 -0.271 0.000 2.356 124 S HA 0.003 4.473 4.470 0.000 0.000 0.223 124 S C 2.800 177.228 174.600 -0.287 0.000 1.032 124 S CA 1.300 59.367 58.200 -0.222 0.000 1.005 124 S CB -0.399 62.702 63.200 -0.165 0.000 0.867 124 S HN 0.613 nan 8.310 nan 0.000 0.449 125 A N 0.526 123.088 122.820 -0.429 0.000 1.898 125 A HA -0.024 4.296 4.320 0.000 0.000 0.216 125 A C 2.267 179.418 177.584 -0.722 0.000 1.181 125 A CA 1.760 53.405 52.037 -0.654 0.000 0.620 125 A CB -0.908 17.490 19.000 -1.004 0.000 0.819 125 A HN 0.438 nan 8.150 nan 0.000 0.442 126 S N -0.907 114.391 115.700 -0.671 0.000 2.423 126 S HA -0.140 4.330 4.470 0.000 0.000 0.231 126 S C 1.952 176.480 174.600 -0.120 0.000 1.014 126 S CA 1.412 59.439 58.200 -0.289 0.000 0.965 126 S CB -0.243 62.931 63.200 -0.043 0.000 0.785 126 S HN 0.690 nan 8.310 nan 0.000 0.495 127 Q N 0.194 119.903 119.800 -0.152 0.000 2.425 127 Q HA 0.172 4.512 4.340 0.000 0.000 0.204 127 Q C 0.323 176.276 176.000 -0.078 0.000 0.933 127 Q CA 0.096 55.847 55.803 -0.085 0.000 0.939 127 Q CB 0.270 28.957 28.738 -0.084 0.000 1.044 127 Q HN 0.331 nan 8.270 nan 0.000 0.513 128 R N 0.854 121.286 120.500 -0.113 0.000 2.679 128 R HA -0.008 4.332 4.340 0.000 0.000 0.268 128 R C 0.385 176.662 176.300 -0.039 0.000 1.044 128 R CA 0.653 56.701 56.100 -0.086 0.000 1.105 128 R CB 0.360 30.589 30.300 -0.119 0.000 0.989 128 R HN 0.288 nan 8.270 nan 0.000 0.447 129 Q N 0.141 119.929 119.800 -0.021 0.000 2.172 129 Q HA 0.104 4.444 4.340 0.000 0.000 0.217 129 Q C -0.197 175.814 176.000 0.019 0.000 0.832 129 Q CA 0.019 55.825 55.803 0.005 0.000 1.010 129 Q CB 1.404 30.145 28.738 0.004 0.000 1.133 129 Q HN 0.513 nan 8.270 nan 0.000 0.489 130 T N -1.458 113.104 114.554 0.013 0.000 2.885 130 T HA 0.585 4.935 4.350 0.000 0.000 0.322 130 T C -0.203 174.518 174.700 0.035 0.000 1.387 130 T CA 0.398 62.522 62.100 0.040 0.000 1.041 130 T CB 1.420 70.308 68.868 0.034 0.000 1.287 130 T HN 0.461 nan 8.240 nan 0.000 0.491 131 G N 1.571 110.434 108.800 0.105 0.000 2.593 131 G HA2 0.398 4.358 3.960 0.000 0.000 0.237 131 G HA3 0.398 4.358 3.960 0.000 0.000 0.237 131 G C -0.169 174.639 174.900 -0.154 0.000 1.312 131 G CA -0.190 44.969 45.100 0.100 0.000 0.896 131 G HN 1.817 nan 8.290 nan 0.000 0.574 132 A N -1.184 121.390 122.820 -0.411 0.000 2.435 132 A HA 0.909 5.229 4.320 0.000 0.000 0.304 132 A C -0.126 177.225 177.584 -0.389 0.000 1.064 132 A CA 0.666 52.341 52.037 -0.604 0.000 0.727 132 A CB 1.925 20.211 19.000 -1.190 0.000 1.284 132 A HN 1.850 nan 8.150 nan 0.000 0.415 133 S N -0.087 115.399 115.700 -0.356 0.000 2.532 133 S HA 0.721 5.191 4.470 0.000 0.000 0.299 133 S C -0.296 174.065 174.600 -0.398 0.000 1.105 133 S CA -0.310 57.675 58.200 -0.359 0.000 1.018 133 S CB 1.449 64.427 63.200 -0.370 0.000 1.021 133 S HN 1.728 nan 8.310 nan 0.000 0.483 134 V N 0.310 119.910 119.914 -0.523 0.000 3.158 134 V HA 0.848 4.968 4.120 0.000 0.000 0.311 134 V C -1.717 173.851 176.094 -0.876 0.000 1.181 134 V CA -1.040 60.957 62.300 -0.506 0.000 1.054 134 V CB 1.482 33.239 31.823 -0.109 0.000 1.085 134 V HN 0.671 nan 8.190 nan 0.000 0.446 135 F N 0.635 120.534 119.950 -0.084 0.000 2.532 135 F HA 0.912 5.439 4.527 0.000 0.000 0.321 135 F C 0.467 176.244 175.800 -0.039 0.000 1.089 135 F CA -0.296 57.663 58.000 -0.070 0.000 0.926 135 F CB 2.144 41.063 39.000 -0.136 0.000 1.168 135 F HN 0.905 nan 8.300 nan 0.000 0.459 136 A N 2.653 125.617 122.820 0.240 0.000 2.330 136 A HA 0.748 5.068 4.320 0.000 0.000 0.327 136 A C -2.156 175.710 177.584 0.471 0.000 1.155 136 A CA -0.650 51.573 52.037 0.310 0.000 0.803 136 A CB 0.904 20.142 19.000 0.398 0.000 1.208 136 A HN 0.774 nan 8.150 nan 0.000 0.477 137 Y N 2.232 122.686 120.300 0.257 0.000 2.396 137 Y HA 0.318 4.868 4.550 0.000 0.000 0.332 137 Y C -0.160 175.783 175.900 0.073 0.000 1.034 137 Y CA -0.596 57.640 58.100 0.226 0.000 1.057 137 Y CB 1.231 39.749 38.460 0.097 0.000 1.220 137 Y HN 0.846 nan 8.280 nan 0.000 0.440 138 H N 5.795 124.588 119.070 -0.461 0.000 3.004 138 H HA 0.428 4.984 4.556 0.000 0.000 0.316 138 H C -0.697 174.450 175.328 -0.302 0.000 1.014 138 H CA 1.213 56.851 56.048 -0.683 0.000 1.454 138 H CB 0.326 29.667 29.762 -0.701 0.000 1.472 138 H HN 0.628 nan 8.280 nan 0.000 0.571 139 V N 3.210 122.983 119.914 -0.235 0.000 3.167 139 V HA 0.207 4.327 4.120 0.000 0.000 0.310 139 V C 0.587 176.673 176.094 -0.012 0.000 1.207 139 V CA -0.988 61.340 62.300 0.048 0.000 1.059 139 V CB 1.603 33.555 31.823 0.214 0.000 1.079 139 V HN 0.569 nan 8.190 nan 0.000 0.446 140 L N 0.109 121.376 121.223 0.075 0.000 2.209 140 L HA 0.414 4.754 4.340 0.000 0.000 0.207 140 L C 0.814 177.714 176.870 0.050 0.000 1.094 140 L CA 1.703 56.577 54.840 0.058 0.000 0.790 140 L CB -0.271 41.823 42.059 0.059 0.000 0.932 140 L HN 0.851 nan 8.230 nan 0.000 0.447 141 D N 0.459 120.915 120.400 0.093 0.000 2.634 141 D HA 0.214 4.854 4.640 0.000 0.000 0.318 141 D C -1.830 174.562 176.300 0.155 0.000 1.226 141 D CA -1.119 52.932 54.000 0.085 0.000 0.899 141 D CB 0.814 41.639 40.800 0.042 0.000 1.025 141 D HN 0.200 nan 8.370 nan 0.000 0.501 142 P HA -0.187 nan 4.420 nan 0.000 0.219 142 P C 1.357 178.756 177.300 0.165 0.000 1.146 142 P CA 1.082 64.312 63.100 0.218 0.000 0.808 142 P CB 0.337 32.100 31.700 0.105 0.000 0.779 143 E N 0.722 120.964 120.200 0.070 0.000 2.463 143 E HA -0.173 4.177 4.350 0.000 0.000 0.201 143 E C 1.692 178.271 176.600 -0.035 0.000 1.045 143 E CA 0.749 57.165 56.400 0.027 0.000 0.872 143 E CB -0.733 28.973 29.700 0.010 0.000 0.797 143 E HN 0.291 nan 8.360 nan 0.000 0.538 144 R N -0.783 119.640 120.500 -0.129 0.000 2.275 144 R HA 0.136 4.476 4.340 0.000 0.000 0.199 144 R C 0.111 176.116 176.300 -0.492 0.000 0.989 144 R CA 0.455 56.321 56.100 -0.390 0.000 1.016 144 R CB 0.228 30.105 30.300 -0.705 0.000 0.918 144 R HN 0.179 nan 8.270 nan 0.000 0.473 145 Y N -1.915 118.452 120.300 0.112 0.000 2.773 145 Y HA 0.463 5.013 4.550 -0.000 0.000 0.323 145 Y C 0.821 176.794 175.900 0.122 0.000 1.183 145 Y CA -1.486 56.705 58.100 0.151 0.000 1.144 145 Y CB 0.742 39.339 38.460 0.229 0.000 1.340 145 Y HN -0.165 nan 8.280 nan 0.000 0.531 146 G N 0.781 109.780 108.800 0.332 0.000 2.364 146 G HA2 0.447 4.407 3.960 0.000 0.000 0.267 146 G HA3 0.447 4.407 3.960 0.000 0.000 0.267 146 G C -1.018 173.996 174.900 0.191 0.000 1.233 146 G CA -0.175 45.049 45.100 0.206 0.000 0.885 146 G HN 0.320 nan 8.290 nan 0.000 0.490 147 V N 2.846 122.841 119.914 0.135 0.000 2.612 147 V HA 0.559 4.679 4.120 0.000 0.000 0.301 147 V C 0.388 176.508 176.094 0.044 0.000 1.046 147 V CA -0.789 61.581 62.300 0.117 0.000 0.946 147 V CB 1.602 33.489 31.823 0.108 0.000 1.003 147 V HN 0.690 nan 8.190 nan 0.000 0.459 148 V N 2.909 122.830 119.914 0.011 0.000 2.667 148 V HA 0.670 4.790 4.120 0.000 0.000 0.308 148 V C -0.434 175.471 176.094 -0.316 0.000 1.048 148 V CA -0.339 61.844 62.300 -0.195 0.000 0.928 148 V CB 1.733 33.362 31.823 -0.323 0.000 1.004 148 V HN 1.035 nan 8.190 nan 0.000 0.444 149 E N 4.016 123.983 120.200 -0.389 0.000 2.171 149 E HA 0.546 4.896 4.350 0.000 0.000 0.271 149 E C -1.699 174.642 176.600 -0.431 0.000 0.916 149 E CA -0.631 55.608 56.400 -0.268 0.000 0.774 149 E CB 1.461 31.101 29.700 -0.101 0.000 1.128 149 E HN 0.688 nan 8.360 nan 0.000 0.403 150 F N 2.111 122.062 119.950 0.002 0.000 2.523 150 F HA 0.271 4.798 4.527 0.000 0.000 0.329 150 F C 0.518 176.313 175.800 -0.009 0.000 1.061 150 F CA -0.856 57.132 58.000 -0.021 0.000 0.967 150 F CB 1.110 40.074 39.000 -0.061 0.000 1.218 150 F HN 0.460 nan 8.300 nan 0.000 0.480 151 D N -0.412 120.099 120.400 0.185 0.000 2.466 151 D HA 0.130 4.770 4.640 0.000 0.000 0.262 151 D C 0.415 176.768 176.300 0.088 0.000 1.177 151 D CA -0.489 53.572 54.000 0.102 0.000 1.035 151 D CB 0.383 41.221 40.800 0.063 0.000 1.105 151 D HN 0.577 nan 8.370 nan 0.000 0.551 152 Q N -0.883 118.949 119.800 0.053 0.000 2.437 152 Q HA 0.014 4.354 4.340 0.000 0.000 0.210 152 Q C 1.536 177.547 176.000 0.017 0.000 0.972 152 Q CA 1.138 56.961 55.803 0.033 0.000 0.903 152 Q CB -0.113 28.641 28.738 0.027 0.000 0.967 152 Q HN 0.737 nan 8.270 nan 0.000 0.486 153 G N -0.803 108.010 108.800 0.022 0.000 3.088 153 G HA2 0.239 4.199 3.960 0.000 0.000 0.217 153 G HA3 0.239 4.199 3.960 0.000 0.000 0.217 153 G C 0.863 175.760 174.900 -0.005 0.000 1.159 153 G CA 0.279 45.383 45.100 0.007 0.000 0.760 153 G HN 0.419 nan 8.290 nan 0.000 0.550 154 G N -0.160 108.643 108.800 0.006 0.000 2.141 154 G HA2 -0.260 3.700 3.960 0.000 0.000 0.242 154 G HA3 -0.260 3.700 3.960 0.000 0.000 0.242 154 G C 0.287 175.243 174.900 0.094 0.000 0.982 154 G CA 0.346 45.412 45.100 -0.055 0.000 0.662 154 G HN 0.643 nan 8.290 nan 0.000 0.527 155 K N 0.935 121.425 120.400 0.150 0.000 2.227 155 K HA 0.687 5.007 4.320 0.000 0.000 0.280 155 K C 0.861 177.583 176.600 0.205 0.000 1.041 155 K CA 0.047 56.429 56.287 0.160 0.000 0.905 155 K CB 0.811 33.355 32.500 0.073 0.000 1.068 155 K HN 0.637 nan 8.250 nan 0.000 0.470 156 A N 5.032 127.947 122.820 0.158 0.000 2.540 156 A HA 0.119 4.439 4.320 0.000 0.000 0.239 156 A C 0.992 178.530 177.584 -0.077 0.000 1.061 156 A CA 0.158 52.130 52.037 -0.108 0.000 0.758 156 A CB -0.370 18.540 19.000 -0.150 0.000 0.991 156 A HN 0.911 nan 8.150 nan 0.000 0.502 157 I N -0.397 120.101 120.570 -0.119 0.000 4.730 157 I HA 0.328 4.498 4.170 0.000 0.000 0.332 157 I C 0.390 176.468 176.117 -0.065 0.000 1.299 157 I CA 0.495 61.759 61.300 -0.060 0.000 1.294 157 I CB 0.123 38.107 38.000 -0.027 0.000 1.317 157 I HN 0.644 nan 8.210 nan 0.000 0.457 158 S N 1.001 116.640 115.700 -0.102 0.000 2.611 158 S HA 0.755 5.225 4.470 0.000 0.000 0.268 158 S C -1.502 173.046 174.600 -0.086 0.000 1.156 158 S CA -0.699 57.459 58.200 -0.070 0.000 0.817 158 S CB 1.980 65.154 63.200 -0.043 0.000 1.122 158 S HN 0.237 nan 8.310 nan 0.000 0.466 159 L N 0.832 122.029 121.223 -0.043 0.000 2.422 159 L HA 0.721 5.061 4.340 0.000 0.000 0.264 159 L C -0.625 176.247 176.870 0.003 0.000 0.984 159 L CA -0.523 54.303 54.840 -0.023 0.000 0.819 159 L CB 2.283 44.340 42.059 -0.004 0.000 1.330 159 L HN 0.783 nan 8.230 nan 0.000 0.410 160 E N 1.188 121.399 120.200 0.020 0.000 2.275 160 E HA 0.287 4.637 4.350 0.000 0.000 0.270 160 E C -1.526 175.105 176.600 0.052 0.000 0.882 160 E CA -0.774 55.644 56.400 0.030 0.000 0.758 160 E CB 2.957 32.673 29.700 0.027 0.000 1.195 160 E HN 0.433 nan 8.360 nan 0.000 0.419 161 E N 3.189 123.420 120.200 0.051 0.000 2.115 161 E HA 0.127 4.477 4.350 0.000 0.000 0.282 161 E C -1.090 175.542 176.600 0.053 0.000 0.987 161 E CA -0.167 56.273 56.400 0.067 0.000 0.797 161 E CB 0.314 30.051 29.700 0.061 0.000 1.086 161 E HN 0.422 nan 8.360 nan 0.000 0.397 162 K N 3.511 123.947 120.400 0.060 0.000 3.244 162 K HA -0.110 4.210 4.320 0.000 0.000 0.270 162 K C -2.295 174.320 176.600 0.025 0.000 1.016 162 K CA 0.587 56.893 56.287 0.031 0.000 0.754 162 K CB -1.238 31.268 32.500 0.011 0.000 1.326 162 K HN 0.554 nan 8.250 nan 0.000 0.465 163 P HA 0.023 nan 4.420 nan 0.000 0.275 163 P C 0.973 178.286 177.300 0.022 0.000 1.227 163 P CA -0.252 62.865 63.100 0.028 0.000 0.781 163 P CB 0.878 32.599 31.700 0.035 0.000 0.906 164 L N 1.336 122.569 121.223 0.017 0.000 2.017 164 L HA -0.108 4.232 4.340 0.000 0.000 0.208 164 L C 1.089 177.970 176.870 0.018 0.000 1.073 164 L CA 1.663 56.511 54.840 0.013 0.000 0.745 164 L CB -0.288 41.777 42.059 0.011 0.000 0.894 164 L HN 0.453 nan 8.230 nan 0.000 0.432 165 E N 0.208 120.421 120.200 0.022 0.000 2.255 165 E HA 0.271 4.621 4.350 0.000 0.000 0.245 165 E C -2.308 174.311 176.600 0.033 0.000 0.909 165 E CA -1.983 54.432 56.400 0.026 0.000 0.747 165 E CB 1.109 30.823 29.700 0.023 0.000 1.215 165 E HN 0.047 nan 8.360 nan 0.000 0.424 166 P HA 0.055 nan 4.420 nan 0.000 0.268 166 P C 0.234 177.567 177.300 0.055 0.000 1.204 166 P CA -0.123 63.007 63.100 0.050 0.000 0.768 166 P CB 0.951 32.683 31.700 0.053 0.000 0.842 167 K N 0.598 121.034 120.400 0.060 0.000 2.366 167 K HA 0.054 4.374 4.320 0.000 0.000 0.198 167 K C 0.826 177.491 176.600 0.108 0.000 1.044 167 K CA 0.642 56.970 56.287 0.068 0.000 0.973 167 K CB 0.167 32.696 32.500 0.050 0.000 0.767 167 K HN 0.677 nan 8.250 nan 0.000 0.475 168 S N -1.720 114.056 115.700 0.128 0.000 2.661 168 S HA 0.259 4.729 4.470 0.000 0.000 0.268 168 S C -0.657 174.013 174.600 0.117 0.000 1.162 168 S CA -1.052 57.265 58.200 0.195 0.000 0.817 168 S CB 0.776 64.198 63.200 0.370 0.000 1.141 168 S HN -0.028 nan 8.310 nan 0.000 0.477 169 N N -0.106 118.609 118.700 0.025 0.000 2.235 169 N HA 0.203 4.943 4.740 0.000 0.000 0.209 169 N C -1.254 174.000 175.510 -0.427 0.000 1.122 169 N CA 0.191 53.067 53.050 -0.290 0.000 0.845 169 N CB -0.063 38.007 38.487 -0.696 0.000 1.004 169 N HN 0.540 nan 8.380 nan 0.000 0.499 170 Y N 1.186 121.513 120.300 0.046 0.000 2.404 170 Y HA 0.406 4.956 4.550 0.000 0.000 0.344 170 Y C 0.692 176.674 175.900 0.136 0.000 0.995 170 Y CA -0.779 57.407 58.100 0.144 0.000 1.201 170 Y CB 0.774 39.441 38.460 0.346 0.000 1.151 170 Y HN -0.066 nan 8.280 nan 0.000 0.517 171 A N 3.088 126.024 122.820 0.193 0.000 2.295 171 A HA 0.704 5.024 4.320 0.000 0.000 0.318 171 A C -0.833 176.777 177.584 0.043 0.000 1.134 171 A CA -0.747 51.382 52.037 0.153 0.000 0.827 171 A CB 0.663 19.741 19.000 0.129 0.000 1.136 171 A HN 0.513 nan 8.150 nan 0.000 0.493 172 V N 2.664 122.598 119.914 0.032 0.000 2.385 172 V HA 0.335 4.455 4.120 0.000 0.000 0.269 172 V C 1.157 177.108 176.094 -0.237 0.000 1.043 172 V CA 0.118 62.408 62.300 -0.017 0.000 0.906 172 V CB 0.589 32.489 31.823 0.129 0.000 0.995 172 V HN 1.116 nan 8.190 nan 0.000 0.467 173 T N 2.105 116.318 114.554 -0.569 0.000 2.726 173 T HA 0.296 4.646 4.350 0.000 0.000 0.294 173 T C 0.978 175.399 174.700 -0.465 0.000 1.013 173 T CA 0.105 61.547 62.100 -1.097 0.000 0.996 173 T CB 1.192 69.172 68.868 -1.480 0.000 1.016 173 T HN 0.829 nan 8.240 nan 0.000 0.529 174 G N 0.821 109.523 108.800 -0.164 0.000 3.741 174 G HA2 0.462 4.422 3.960 0.000 0.000 0.263 174 G HA3 0.462 4.422 3.960 0.000 0.000 0.263 174 G C -0.615 174.061 174.900 -0.372 0.000 1.175 174 G CA -0.379 44.643 45.100 -0.131 0.000 1.642 174 G HN 0.688 nan 8.290 nan 0.000 0.644 175 L N 0.550 121.265 121.223 -0.847 0.000 2.438 175 L HA 0.760 5.100 4.340 0.000 0.000 0.270 175 L C -1.871 174.556 176.870 -0.738 0.000 0.972 175 L CA -1.880 52.621 54.840 -0.565 0.000 0.831 175 L CB 1.281 43.105 42.059 -0.392 0.000 1.273 175 L HN 0.198 nan 8.230 nan 0.000 0.405 176 Y N 4.470 124.685 120.300 -0.141 0.000 2.470 176 Y HA 0.637 5.187 4.550 0.000 0.000 0.341 176 Y C -1.135 174.434 175.900 -0.551 0.000 1.021 176 Y CA -0.760 57.185 58.100 -0.257 0.000 1.025 176 Y CB 1.838 40.218 38.460 -0.134 0.000 1.266 176 Y HN 0.389 nan 8.280 nan 0.000 0.448 177 F N 2.639 122.372 119.950 -0.362 0.000 2.467 177 F HA 0.606 5.133 4.527 -0.000 0.000 0.336 177 F C -0.846 174.607 175.800 -0.579 0.000 1.123 177 F CA -1.196 56.620 58.000 -0.306 0.000 0.964 177 F CB 1.108 39.999 39.000 -0.182 0.000 1.136 177 F HN 0.368 nan 8.300 nan 0.000 0.447 178 Y N 1.268 121.640 120.300 0.121 0.000 2.499 178 Y HA 0.339 4.889 4.550 0.000 0.000 0.347 178 Y C 0.042 175.984 175.900 0.070 0.000 0.987 178 Y CA -1.332 56.765 58.100 -0.004 0.000 1.044 178 Y CB 1.531 39.972 38.460 -0.033 0.000 1.245 178 Y HN 0.596 nan 8.280 nan 0.000 0.461 179 D N -0.134 120.414 120.400 0.247 0.000 2.453 179 D HA 0.052 4.692 4.640 0.000 0.000 0.282 179 D C 0.054 176.473 176.300 0.198 0.000 1.222 179 D CA -0.339 53.778 54.000 0.195 0.000 1.079 179 D CB 0.365 41.271 40.800 0.178 0.000 1.128 179 D HN 0.599 nan 8.370 nan 0.000 0.568 180 Q N -1.233 118.645 119.800 0.130 0.000 2.431 180 Q HA 0.039 4.379 4.340 0.000 0.000 0.210 180 Q C 1.209 177.236 176.000 0.045 0.000 0.958 180 Q CA 0.340 56.191 55.803 0.081 0.000 0.957 180 Q CB -0.004 28.763 28.738 0.048 0.000 1.007 180 Q HN 0.423 nan 8.270 nan 0.000 0.511 181 Q N -0.852 118.986 119.800 0.064 0.000 2.408 181 Q HA 0.011 4.351 4.340 0.000 0.000 0.205 181 Q C 1.905 177.816 176.000 -0.148 0.000 0.919 181 Q CA 0.202 55.965 55.803 -0.067 0.000 0.932 181 Q CB 0.425 29.051 28.738 -0.188 0.000 1.058 181 Q HN 0.252 nan 8.270 nan 0.000 0.517 182 V N 0.060 119.898 119.914 -0.128 0.000 2.358 182 V HA -0.203 3.917 4.120 0.000 0.000 0.246 182 V C 1.972 177.849 176.094 -0.363 0.000 1.047 182 V CA 1.362 63.417 62.300 -0.408 0.000 1.035 182 V CB -0.046 31.255 31.823 -0.870 0.000 0.658 182 V HN 0.161 nan 8.190 nan 0.000 0.452 183 V N 0.595 120.410 119.914 -0.165 0.000 2.233 183 V HA -0.241 3.879 4.120 0.000 0.000 0.247 183 V C 2.397 178.448 176.094 -0.072 0.000 1.050 183 V CA 2.591 64.863 62.300 -0.047 0.000 1.010 183 V CB -0.849 30.993 31.823 0.032 0.000 0.637 183 V HN 0.579 nan 8.190 nan 0.000 0.444 184 D N -0.266 120.086 120.400 -0.079 0.000 2.144 184 D HA -0.111 4.529 4.640 0.000 0.000 0.199 184 D C 2.039 178.275 176.300 -0.106 0.000 0.984 184 D CA 1.195 55.150 54.000 -0.075 0.000 0.834 184 D CB -0.255 40.503 40.800 -0.070 0.000 0.955 184 D HN 0.406 nan 8.370 nan 0.000 0.465 185 I N 1.169 121.642 120.570 -0.162 0.000 2.208 185 I HA -0.288 3.882 4.170 0.000 0.000 0.245 185 I C 2.421 178.451 176.117 -0.145 0.000 1.097 185 I CA 1.206 62.396 61.300 -0.183 0.000 1.363 185 I CB -0.134 37.704 38.000 -0.270 0.000 1.051 185 I HN -0.064 nan 8.210 nan 0.000 0.413 186 A N 0.480 123.207 122.820 -0.155 0.000 1.933 186 A HA -0.200 4.120 4.320 0.000 0.000 0.218 186 A C 2.349 179.908 177.584 -0.041 0.000 1.175 186 A CA 1.404 53.388 52.037 -0.089 0.000 0.628 186 A CB -0.556 18.422 19.000 -0.037 0.000 0.814 186 A HN 0.319 nan 8.150 nan 0.000 0.444 187 R N -0.234 120.244 120.500 -0.038 0.000 2.152 187 R HA -0.097 4.243 4.340 0.000 0.000 0.232 187 R C 0.262 176.546 176.300 -0.027 0.000 1.117 187 R CA 1.326 57.413 56.100 -0.021 0.000 0.981 187 R CB -0.170 30.119 30.300 -0.018 0.000 0.870 187 R HN 0.421 nan 8.270 nan 0.000 0.451 188 D N 0.197 120.571 120.400 -0.043 0.000 2.358 188 D HA 0.095 4.735 4.640 0.000 0.000 0.224 188 D C -0.056 176.221 176.300 -0.037 0.000 1.123 188 D CA 0.234 54.210 54.000 -0.040 0.000 0.833 188 D CB 0.218 40.988 40.800 -0.049 0.000 0.946 188 D HN 0.130 nan 8.370 nan 0.000 0.505 189 L N 0.895 122.098 121.223 -0.033 0.000 2.350 189 L HA 0.249 4.589 4.340 0.000 0.000 0.275 189 L C 0.743 177.603 176.870 -0.016 0.000 1.099 189 L CA -0.356 54.468 54.840 -0.027 0.000 0.808 189 L CB 1.054 43.098 42.059 -0.025 0.000 1.149 189 L HN -0.373 nan 8.230 nan 0.000 0.442 190 K N 2.656 123.048 120.400 -0.014 0.000 2.156 190 K HA 0.470 4.790 4.320 0.000 0.000 0.254 190 K C -2.406 174.192 176.600 -0.004 0.000 0.950 190 K CA -1.954 54.329 56.287 -0.008 0.000 0.849 190 K CB 1.407 33.903 32.500 -0.008 0.000 1.100 190 K HN 0.220 nan 8.250 nan 0.000 0.434 191 P HA -0.030 nan 4.420 nan 0.000 0.264 191 P C -0.139 177.163 177.300 0.003 0.000 1.193 191 P CA 0.181 63.283 63.100 0.003 0.000 0.763 191 P CB 0.409 32.112 31.700 0.004 0.000 0.810 192 S N 4.328 120.031 115.700 0.005 0.000 2.617 192 S HA 0.218 4.688 4.470 0.000 0.000 0.259 192 S C -1.505 173.098 174.600 0.005 0.000 1.301 192 S CA -0.941 57.262 58.200 0.005 0.000 0.984 192 S CB -0.476 62.730 63.200 0.009 0.000 0.954 192 S HN 0.250 nan 8.310 nan 0.000 0.572 193 P HA -0.105 nan 4.420 nan 0.000 0.217 193 P C 1.491 178.794 177.300 0.004 0.000 1.148 193 P CA 1.150 64.252 63.100 0.004 0.000 0.834 193 P CB 0.012 31.714 31.700 0.004 0.000 0.783 194 R N -1.660 118.843 120.500 0.006 0.000 2.152 194 R HA -0.031 4.309 4.340 0.000 0.000 0.232 194 R C 1.389 177.693 176.300 0.006 0.000 1.117 194 R CA 1.381 57.484 56.100 0.006 0.000 0.981 194 R CB -0.768 29.537 30.300 0.009 0.000 0.870 194 R HN 0.286 nan 8.270 nan 0.000 0.451 195 G N 0.851 109.655 108.800 0.007 0.000 2.144 195 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 195 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 195 G C -0.407 174.499 174.900 0.010 0.000 0.988 195 G CA 0.037 45.141 45.100 0.007 0.000 0.659 195 G HN 0.419 nan 8.290 nan 0.000 0.522 196 E N -0.402 119.805 120.200 0.012 0.000 2.277 196 E HA 0.652 5.003 4.350 0.000 0.000 0.266 196 E C -0.144 176.466 176.600 0.016 0.000 0.901 196 E CA -1.186 55.224 56.400 0.017 0.000 0.782 196 E CB 1.817 31.530 29.700 0.022 0.000 1.228 196 E HN 0.174 nan 8.360 nan 0.000 0.424 197 L N 2.404 123.638 121.223 0.018 0.000 2.315 197 L HA 0.159 4.499 4.340 0.000 0.000 0.283 197 L C 0.190 177.072 176.870 0.020 0.000 1.089 197 L CA -0.214 54.635 54.840 0.016 0.000 0.833 197 L CB 0.099 42.169 42.059 0.019 0.000 1.170 197 L HN 0.313 nan 8.230 nan 0.000 0.442 198 E N 3.417 123.624 120.200 0.012 0.000 2.146 198 E HA 0.081 4.431 4.350 0.000 0.000 0.282 198 E C 0.785 177.385 176.600 -0.000 0.000 0.989 198 E CA -0.456 55.954 56.400 0.016 0.000 0.799 198 E CB 2.379 32.090 29.700 0.019 0.000 1.088 198 E HN 0.485 nan 8.360 nan 0.000 0.397 199 I N 3.021 123.586 120.570 -0.009 0.000 2.423 199 I HA -0.260 3.910 4.170 0.000 0.000 0.254 199 I C 1.864 177.963 176.117 -0.030 0.000 1.151 199 I CA 1.630 62.891 61.300 -0.065 0.000 1.421 199 I CB -0.033 37.857 38.000 -0.183 0.000 1.079 199 I HN 0.447 nan 8.210 nan 0.000 0.431 200 T N 0.170 114.733 114.554 0.015 0.000 2.746 200 T HA -0.164 4.186 4.350 0.000 0.000 0.267 200 T C 1.538 176.253 174.700 0.024 0.000 1.039 200 T CA 1.646 63.769 62.100 0.039 0.000 1.142 200 T CB -0.319 68.582 68.868 0.055 0.000 0.866 200 T HN 0.355 nan 8.240 nan 0.000 0.444 201 D N 0.753 121.158 120.400 0.008 0.000 2.149 201 D HA -0.065 4.575 4.640 0.000 0.000 0.198 201 D C 2.197 178.491 176.300 -0.011 0.000 0.990 201 D CA 0.608 54.606 54.000 -0.004 0.000 0.839 201 D CB -0.494 40.298 40.800 -0.014 0.000 0.948 201 D HN 0.214 nan 8.370 nan 0.000 0.460 202 V N 1.556 121.455 119.914 -0.025 0.000 2.307 202 V HA -0.211 3.909 4.120 0.000 0.000 0.245 202 V C 2.041 178.207 176.094 0.120 0.000 1.045 202 V CA 1.433 63.715 62.300 -0.030 0.000 1.024 202 V CB -0.437 31.300 31.823 -0.143 0.000 0.651 202 V HN 0.168 nan 8.190 nan 0.000 0.449 203 N N 0.139 118.913 118.700 0.123 0.000 2.205 203 N HA -0.187 4.553 4.740 0.000 0.000 0.186 203 N C 1.956 177.549 175.510 0.139 0.000 1.015 203 N CA 1.390 54.542 53.050 0.170 0.000 0.862 203 N CB -0.432 38.122 38.487 0.111 0.000 0.986 203 N HN 0.458 nan 8.380 nan 0.000 0.429 204 R N 0.808 121.353 120.500 0.076 0.000 2.075 204 R HA 0.013 4.353 4.340 0.000 0.000 0.232 204 R C 2.067 178.391 176.300 0.041 0.000 1.126 204 R CA 1.199 57.325 56.100 0.044 0.000 0.963 204 R CB -0.151 30.159 30.300 0.017 0.000 0.858 204 R HN 0.163 nan 8.270 nan 0.000 0.435 205 A N 0.064 122.896 122.820 0.021 0.000 1.883 205 A HA -0.213 4.107 4.320 0.000 0.000 0.217 205 A C 1.938 179.494 177.584 -0.048 0.000 1.186 205 A CA 1.402 53.406 52.037 -0.055 0.000 0.624 205 A CB -0.889 18.027 19.000 -0.140 0.000 0.822 205 A HN 0.491 nan 8.150 nan 0.000 0.444 206 Y N -1.073 119.219 120.300 -0.014 0.000 2.200 206 Y HA -0.132 4.418 4.550 0.000 0.000 0.290 206 Y C 2.275 178.171 175.900 -0.007 0.000 1.137 206 Y CA 1.432 59.532 58.100 0.001 0.000 1.163 206 Y CB -0.318 38.164 38.460 0.036 0.000 0.988 206 Y HN 0.351 nan 8.280 nan 0.000 0.518 207 L N 0.523 121.838 121.223 0.153 0.000 2.042 207 L HA -0.219 4.121 4.340 0.000 0.000 0.210 207 L C 1.933 178.826 176.870 0.037 0.000 1.076 207 L CA 1.879 56.762 54.840 0.071 0.000 0.749 207 L CB -0.543 41.538 42.059 0.037 0.000 0.893 207 L HN 0.169 nan 8.230 nan 0.000 0.432 208 E N -0.622 119.590 120.200 0.020 0.000 2.265 208 E HA -0.202 4.148 4.350 0.000 0.000 0.196 208 E C 1.577 178.174 176.600 -0.004 0.000 0.996 208 E CA 0.978 57.378 56.400 -0.001 0.000 0.832 208 E CB 0.019 29.711 29.700 -0.014 0.000 0.756 208 E HN 0.479 nan 8.360 nan 0.000 0.491 209 R N -0.813 119.687 120.500 -0.001 0.000 2.388 209 R HA 0.183 4.523 4.340 0.000 0.000 0.247 209 R C 0.793 177.105 176.300 0.020 0.000 0.931 209 R CA 0.467 56.566 56.100 -0.000 0.000 1.082 209 R CB 0.708 30.999 30.300 -0.015 0.000 1.135 209 R HN 0.130 nan 8.270 nan 0.000 0.525 210 G N 1.200 110.017 108.800 0.029 0.000 2.176 210 G HA2 -0.327 3.633 3.960 0.000 0.000 0.252 210 G HA3 -0.327 3.633 3.960 0.000 0.000 0.252 210 G C 0.391 175.317 174.900 0.043 0.000 1.024 210 G CA 0.189 45.306 45.100 0.028 0.000 0.755 210 G HN 0.477 nan 8.290 nan 0.000 0.507 211 Q N -1.503 118.348 119.800 0.084 0.000 2.139 211 Q HA 0.414 4.754 4.340 0.000 0.000 0.219 211 Q C 0.344 176.421 176.000 0.128 0.000 0.805 211 Q CA -0.416 55.462 55.803 0.124 0.000 1.024 211 Q CB 0.983 29.839 28.738 0.197 0.000 1.163 211 Q HN 0.452 nan 8.270 nan 0.000 0.485 212 L N 1.016 122.287 121.223 0.081 0.000 2.275 212 L HA 0.422 4.762 4.340 0.000 0.000 0.288 212 L C -0.544 176.295 176.870 -0.052 0.000 1.046 212 L CA -0.049 54.791 54.840 -0.000 0.000 0.805 212 L CB 1.806 43.884 42.059 0.032 0.000 1.193 212 L HN -0.141 nan 8.230 nan 0.000 0.426 213 S N 4.882 120.512 115.700 -0.118 0.000 2.438 213 S HA 0.614 5.084 4.470 0.000 0.000 0.316 213 S C -0.848 173.644 174.600 -0.180 0.000 1.084 213 S CA -0.627 57.495 58.200 -0.129 0.000 1.107 213 S CB 0.732 63.840 63.200 -0.154 0.000 0.981 213 S HN 0.449 nan 8.310 nan 0.000 0.466 214 V N 6.190 126.037 119.914 -0.113 0.000 2.328 214 V HA 0.441 4.561 4.120 0.000 0.000 0.278 214 V C -0.230 175.826 176.094 -0.063 0.000 1.021 214 V CA -0.613 61.625 62.300 -0.103 0.000 0.838 214 V CB 1.202 33.020 31.823 -0.008 0.000 0.999 214 V HN 0.804 nan 8.190 nan 0.000 0.447 215 E N 4.642 124.752 120.200 -0.150 0.000 2.156 215 E HA 0.396 4.746 4.350 0.000 0.000 0.279 215 E C -0.451 176.235 176.600 0.142 0.000 0.965 215 E CA -0.829 55.568 56.400 -0.006 0.000 0.789 215 E CB 2.294 32.009 29.700 0.026 0.000 1.098 215 E HN 0.366 nan 8.360 nan 0.000 0.397 216 I N 2.879 123.528 120.570 0.131 0.000 2.598 216 I HA 0.009 4.179 4.170 0.000 0.000 0.284 216 I C 0.692 176.975 176.117 0.277 0.000 1.140 216 I CA 0.301 61.706 61.300 0.175 0.000 1.420 216 I CB -0.325 37.699 38.000 0.040 0.000 1.387 216 I HN 0.491 nan 8.210 nan 0.000 0.553 217 M N 6.331 126.153 119.600 0.371 0.000 2.055 217 M HA 0.464 4.944 4.480 0.000 0.000 0.347 217 M C 0.450 177.067 176.300 0.528 0.000 1.123 217 M CA -0.357 55.196 55.300 0.422 0.000 1.035 217 M CB 0.695 33.507 32.600 0.353 0.000 1.484 217 M HN 0.702 nan 8.290 nan 0.000 0.428 218 G N 3.738 112.845 108.800 0.511 0.000 2.636 218 G HA2 0.121 4.082 3.960 0.000 0.000 0.246 218 G HA3 0.121 4.082 3.960 0.000 0.000 0.246 218 G C 0.715 175.761 174.900 0.244 0.000 1.216 218 G CA -0.680 44.604 45.100 0.307 0.000 0.854 218 G HN 0.983 nan 8.290 nan 0.000 0.572 219 R N 0.051 120.589 120.500 0.063 0.000 2.303 219 R HA -0.056 4.284 4.340 0.000 0.000 0.225 219 R C 1.906 178.254 176.300 0.079 0.000 1.114 219 R CA 1.311 57.406 56.100 -0.008 0.000 1.007 219 R CB -0.475 29.784 30.300 -0.069 0.000 0.861 219 R HN 0.488 nan 8.270 nan 0.000 0.471 220 G N 0.332 109.169 108.800 0.061 0.000 2.448 220 G HA2 -0.120 3.841 3.960 0.000 0.000 0.218 220 G HA3 -0.120 3.841 3.960 0.000 0.000 0.218 220 G C 0.107 175.028 174.900 0.035 0.000 1.135 220 G CA 0.052 45.149 45.100 -0.005 0.000 0.784 220 G HN 0.269 nan 8.290 nan 0.000 0.543 221 Y N 0.060 120.502 120.300 0.236 0.000 2.298 221 Y HA 0.516 5.066 4.550 0.000 0.000 0.329 221 Y C 0.549 176.634 175.900 0.309 0.000 1.293 221 Y CA -0.504 57.738 58.100 0.236 0.000 1.388 221 Y CB 1.293 39.884 38.460 0.220 0.000 1.309 221 Y HN 0.111 nan 8.280 nan 0.000 0.544 222 A N 1.482 124.523 122.820 0.367 0.000 2.304 222 A HA 0.449 4.769 4.320 0.000 0.000 0.314 222 A C -2.063 175.485 177.584 -0.060 0.000 1.187 222 A CA -0.452 51.674 52.037 0.147 0.000 0.810 222 A CB 0.160 19.149 19.000 -0.019 0.000 1.183 222 A HN 0.752 nan 8.150 nan 0.000 0.487 223 W N 5.077 126.068 121.300 -0.515 0.000 2.391 223 W HA 0.637 5.297 4.660 0.000 0.000 0.312 223 W C -1.947 174.228 176.519 -0.574 0.000 1.003 223 W CA -0.990 55.857 57.345 -0.830 0.000 1.375 223 W CB 0.774 29.456 29.460 -1.297 0.000 1.253 223 W HN 0.526 nan 8.180 nan 0.000 0.416 224 L N 6.483 127.234 121.223 -0.787 0.000 2.346 224 L HA 0.472 4.812 4.340 0.000 0.000 0.276 224 L C -0.329 176.063 176.870 -0.797 0.000 1.006 224 L CA -0.980 53.417 54.840 -0.738 0.000 0.817 224 L CB 1.799 43.536 42.059 -0.537 0.000 1.272 224 L HN 0.393 nan 8.230 nan 0.000 0.421 225 D N -0.318 119.657 120.400 -0.707 0.000 2.481 225 D HA 0.278 4.918 4.640 0.000 0.000 0.244 225 D C -0.073 176.049 176.300 -0.296 0.000 1.057 225 D CA -0.618 53.089 54.000 -0.489 0.000 0.848 225 D CB 2.002 42.513 40.800 -0.482 0.000 1.388 225 D HN 0.447 nan 8.370 nan 0.000 0.475 226 T N -0.438 113.996 114.554 -0.200 0.000 3.379 226 T HA 0.489 4.839 4.350 0.000 0.000 0.274 226 T C 1.047 175.684 174.700 -0.106 0.000 1.555 226 T CA -0.456 61.558 62.100 -0.144 0.000 1.297 226 T CB -0.140 68.660 68.868 -0.113 0.000 1.132 226 T HN 0.494 nan 8.240 nan 0.000 0.722 227 G N 1.314 110.041 108.800 -0.121 0.000 2.986 227 G HA2 0.357 4.317 3.960 0.000 0.000 0.213 227 G HA3 0.357 4.317 3.960 0.000 0.000 0.213 227 G C 0.535 175.352 174.900 -0.139 0.000 1.156 227 G CA 0.303 45.339 45.100 -0.107 0.000 0.763 227 G HN 0.875 nan 8.290 nan 0.000 0.547 228 T N -4.609 109.861 114.554 -0.141 0.000 2.883 228 T HA 0.350 4.700 4.350 0.000 0.000 0.301 228 T C 0.854 175.481 174.700 -0.121 0.000 1.158 228 T CA -0.631 61.353 62.100 -0.194 0.000 1.007 228 T CB 1.577 70.359 68.868 -0.143 0.000 1.186 228 T HN 0.029 nan 8.240 nan 0.000 0.499 229 H N 1.163 120.217 119.070 -0.027 0.000 2.321 229 H HA -0.118 4.438 4.556 0.000 0.000 0.295 229 H C 1.561 176.872 175.328 -0.029 0.000 1.102 229 H CA 2.354 58.389 56.048 -0.021 0.000 1.266 229 H CB -0.239 29.516 29.762 -0.012 0.000 1.363 229 H HN 0.696 nan 8.280 nan 0.000 0.492 230 D N 0.209 120.663 120.400 0.091 0.000 2.117 230 D HA -0.096 4.544 4.640 0.000 0.000 0.198 230 D C 2.322 178.619 176.300 -0.006 0.000 0.982 230 D CA 1.659 55.681 54.000 0.037 0.000 0.828 230 D CB -0.058 40.752 40.800 0.017 0.000 0.967 230 D HN 0.443 nan 8.370 nan 0.000 0.464 231 S N 0.960 116.638 115.700 -0.037 0.000 2.406 231 S HA -0.111 4.359 4.470 0.000 0.000 0.228 231 S C 2.103 176.654 174.600 -0.082 0.000 1.020 231 S CA 0.227 58.380 58.200 -0.079 0.000 0.965 231 S CB -0.474 62.655 63.200 -0.117 0.000 0.798 231 S HN 0.144 nan 8.310 nan 0.000 0.488 232 L N 0.997 122.189 121.223 -0.052 0.000 2.042 232 L HA 0.053 4.393 4.340 0.000 0.000 0.210 232 L C 2.201 179.057 176.870 -0.023 0.000 1.076 232 L CA 1.433 56.249 54.840 -0.040 0.000 0.749 232 L CB -0.968 41.093 42.059 0.003 0.000 0.893 232 L HN 0.330 nan 8.230 nan 0.000 0.432 233 L N -0.036 121.186 121.223 -0.002 0.000 1.970 233 L HA -0.225 4.115 4.340 0.000 0.000 0.212 233 L C 2.521 179.384 176.870 -0.011 0.000 1.071 233 L CA 2.000 56.842 54.840 0.004 0.000 0.751 233 L CB -0.905 41.160 42.059 0.011 0.000 0.889 233 L HN 0.405 nan 8.230 nan 0.000 0.432 234 E N -0.980 119.205 120.200 -0.025 0.000 2.085 234 E HA -0.258 4.092 4.350 0.000 0.000 0.194 234 E C 2.130 178.714 176.600 -0.027 0.000 0.994 234 E CA 1.235 57.620 56.400 -0.025 0.000 0.801 234 E CB -0.277 29.395 29.700 -0.047 0.000 0.743 234 E HN 0.621 nan 8.360 nan 0.000 0.453 235 A N 0.834 123.608 122.820 -0.077 0.000 1.933 235 A HA -0.112 4.208 4.320 0.000 0.000 0.218 235 A C 2.397 179.956 177.584 -0.042 0.000 1.175 235 A CA 1.691 53.663 52.037 -0.109 0.000 0.628 235 A CB -1.062 17.825 19.000 -0.190 0.000 0.814 235 A HN 0.384 nan 8.150 nan 0.000 0.444 236 G N -1.091 107.694 108.800 -0.025 0.000 2.418 236 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 236 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 236 G C 1.617 176.486 174.900 -0.051 0.000 1.158 236 G CA 1.045 46.160 45.100 0.024 0.000 0.771 236 G HN 0.602 nan 8.290 nan 0.000 0.545 237 Q N -1.125 118.649 119.800 -0.043 0.000 2.167 237 Q HA -0.011 4.329 4.340 0.000 0.000 0.202 237 Q C 2.109 178.049 176.000 -0.100 0.000 0.970 237 Q CA 0.845 56.593 55.803 -0.091 0.000 0.855 237 Q CB -0.203 28.515 28.738 -0.035 0.000 0.911 237 Q HN 0.525 nan 8.270 nan 0.000 0.438 238 F N 0.731 120.574 119.950 -0.177 0.000 2.051 238 F HA -0.254 4.273 4.527 -0.000 0.000 0.296 238 F C 1.805 177.471 175.800 -0.223 0.000 1.122 238 F CA 1.128 59.026 58.000 -0.169 0.000 1.201 238 F CB -0.129 38.783 39.000 -0.147 0.000 0.978 238 F HN 0.013 nan 8.300 nan 0.000 0.472 239 I N 0.940 121.480 120.570 -0.050 0.000 2.208 239 I HA -0.305 3.865 4.170 0.000 0.000 0.245 239 I C 2.747 178.637 176.117 -0.378 0.000 1.097 239 I CA 1.576 62.777 61.300 -0.166 0.000 1.363 239 I CB -2.197 35.815 38.000 0.019 0.000 1.051 239 I HN 0.272 nan 8.210 nan 0.000 0.413 240 A N 0.166 122.572 122.820 -0.690 0.000 1.902 240 A HA -0.206 4.114 4.320 0.000 0.000 0.217 240 A C 2.441 179.715 177.584 -0.516 0.000 1.181 240 A CA 2.411 53.767 52.037 -1.135 0.000 0.623 240 A CB -1.070 17.019 19.000 -1.517 0.000 0.818 240 A HN 0.417 nan 8.150 nan 0.000 0.443 241 T N 0.403 114.717 114.554 -0.400 0.000 2.746 241 T HA -0.090 4.260 4.350 0.000 0.000 0.267 241 T C 1.815 176.344 174.700 -0.284 0.000 1.039 241 T CA 1.530 63.452 62.100 -0.297 0.000 1.142 241 T CB -0.381 68.319 68.868 -0.280 0.000 0.866 241 T HN 0.381 nan 8.240 nan 0.000 0.444 242 L N 0.566 121.569 121.223 -0.367 0.000 2.017 242 L HA -0.088 4.252 4.340 0.000 0.000 0.208 242 L C 2.785 179.547 176.870 -0.180 0.000 1.073 242 L CA 1.457 56.118 54.840 -0.299 0.000 0.745 242 L CB -0.540 41.264 42.059 -0.425 0.000 0.894 242 L HN 0.294 nan 8.230 nan 0.000 0.432 243 E N 0.141 120.236 120.200 -0.175 0.000 2.058 243 E HA -0.204 4.146 4.350 0.000 0.000 0.194 243 E C 1.763 178.331 176.600 -0.052 0.000 0.997 243 E CA 1.259 57.609 56.400 -0.083 0.000 0.801 243 E CB -0.119 29.577 29.700 -0.008 0.000 0.746 243 E HN 0.489 nan 8.360 nan 0.000 0.450 244 N N 0.470 119.128 118.700 -0.070 0.000 2.494 244 N HA -0.088 4.652 4.740 0.000 0.000 0.182 244 N C 1.669 177.158 175.510 -0.035 0.000 1.076 244 N CA 0.514 53.544 53.050 -0.033 0.000 0.908 244 N CB 0.041 38.508 38.487 -0.034 0.000 0.967 244 N HN 0.006 nan 8.380 nan 0.000 0.449 245 R N 1.354 121.821 120.500 -0.055 0.000 2.066 245 R HA 0.148 4.488 4.340 0.000 0.000 0.224 245 R C 1.857 178.149 176.300 -0.012 0.000 1.122 245 R CA 1.326 57.403 56.100 -0.039 0.000 0.974 245 R CB -0.296 29.969 30.300 -0.059 0.000 0.871 245 R HN 0.202 nan 8.270 nan 0.000 0.435 246 Q N -1.044 118.751 119.800 -0.008 0.000 2.163 246 Q HA 0.162 4.502 4.340 0.000 0.000 0.198 246 Q C 0.619 176.647 176.000 0.045 0.000 0.954 246 Q CA 0.901 56.719 55.803 0.024 0.000 0.851 246 Q CB 0.308 29.068 28.738 0.037 0.000 0.928 246 Q HN 0.599 nan 8.270 nan 0.000 0.459 247 G N 0.947 109.771 108.800 0.039 0.000 2.176 247 G HA2 -0.256 3.704 3.960 0.000 0.000 0.252 247 G HA3 -0.256 3.704 3.960 0.000 0.000 0.252 247 G C -0.221 174.769 174.900 0.151 0.000 1.024 247 G CA 0.191 45.335 45.100 0.074 0.000 0.755 247 G HN 0.178 nan 8.290 nan 0.000 0.507 248 L N -1.243 120.043 121.223 0.104 0.000 2.333 248 L HA 0.700 5.040 4.340 0.000 0.000 0.263 248 L C 0.250 177.068 176.870 -0.087 0.000 1.014 248 L CA -1.190 53.755 54.840 0.176 0.000 0.820 248 L CB 2.026 44.199 42.059 0.189 0.000 1.352 248 L HN -0.035 nan 8.230 nan 0.000 0.421 249 K N 0.722 120.960 120.400 -0.269 0.000 2.208 249 K HA 0.647 4.967 4.320 0.000 0.000 0.247 249 K C -1.212 175.367 176.600 -0.035 0.000 0.953 249 K CA -0.850 55.261 56.287 -0.294 0.000 0.837 249 K CB 2.817 34.917 32.500 -0.666 0.000 1.131 249 K HN 0.188 nan 8.250 nan 0.000 0.431 250 V N 1.516 121.452 119.914 0.036 0.000 2.567 250 V HA 0.312 4.432 4.120 0.000 0.000 0.289 250 V C 0.270 176.413 176.094 0.082 0.000 1.049 250 V CA -0.176 62.211 62.300 0.144 0.000 0.969 250 V CB 0.987 32.911 31.823 0.169 0.000 0.995 250 V HN 1.036 nan 8.190 nan 0.000 0.471 251 A N 3.026 125.899 122.820 0.087 0.000 2.578 251 A HA -0.194 4.126 4.320 0.000 0.000 0.298 251 A C 0.336 177.891 177.584 -0.048 0.000 1.472 251 A CA 0.635 52.645 52.037 -0.045 0.000 0.734 251 A CB -1.790 17.000 19.000 -0.350 0.000 1.091 251 A HN 1.675 nan 8.150 nan 0.000 0.426 252 C N 1.179 120.476 119.300 -0.004 0.000 2.301 252 C HA 0.701 5.161 4.460 0.000 0.000 0.313 252 C C -0.441 174.460 174.990 -0.148 0.000 1.121 252 C CA -1.546 57.485 59.018 0.023 0.000 1.507 252 C CB 0.089 27.841 27.740 0.020 0.000 1.975 252 C HN 0.478 nan 8.230 nan 0.000 0.425 253 P HA -0.141 nan 4.420 nan 0.000 0.216 253 P C 1.218 178.172 177.300 -0.577 0.000 1.150 253 P CA 1.669 64.403 63.100 -0.609 0.000 0.843 253 P CB 0.279 31.187 31.700 -1.321 0.000 0.787 254 E N -0.246 119.599 120.200 -0.591 0.000 2.058 254 E HA -0.226 4.124 4.350 0.000 0.000 0.194 254 E C 2.073 178.593 176.600 -0.133 0.000 0.997 254 E CA 1.381 57.573 56.400 -0.346 0.000 0.801 254 E CB -0.744 28.858 29.700 -0.164 0.000 0.746 254 E HN 0.445 nan 8.360 nan 0.000 0.450 255 E N 0.395 120.538 120.200 -0.096 0.000 2.077 255 E HA -0.194 4.156 4.350 0.000 0.000 0.193 255 E C 1.998 178.574 176.600 -0.039 0.000 0.989 255 E CA 1.064 57.455 56.400 -0.015 0.000 0.800 255 E CB -0.114 29.597 29.700 0.019 0.000 0.746 255 E HN 0.249 nan 8.360 nan 0.000 0.452 256 I N 0.989 121.497 120.570 -0.102 0.000 2.202 256 I HA -0.238 3.932 4.170 0.000 0.000 0.242 256 I C 2.589 178.568 176.117 -0.231 0.000 1.091 256 I CA 1.032 62.233 61.300 -0.164 0.000 1.368 256 I CB -0.315 37.601 38.000 -0.141 0.000 1.058 256 I HN 0.217 nan 8.210 nan 0.000 0.410 257 A N 0.212 122.962 122.820 -0.117 0.000 1.883 257 A HA -0.317 4.003 4.320 0.000 0.000 0.217 257 A C 2.325 179.888 177.584 -0.035 0.000 1.186 257 A CA 1.952 53.980 52.037 -0.015 0.000 0.624 257 A CB -1.167 17.965 19.000 0.219 0.000 0.822 257 A HN 0.556 nan 8.150 nan 0.000 0.444 258 Y N 0.482 120.718 120.300 -0.106 0.000 2.224 258 Y HA -0.142 4.408 4.550 0.000 0.000 0.289 258 Y C 2.401 178.214 175.900 -0.144 0.000 1.146 258 Y CA 1.825 59.871 58.100 -0.090 0.000 1.182 258 Y CB -0.325 38.084 38.460 -0.085 0.000 0.983 258 Y HN 0.273 nan 8.280 nan 0.000 0.524 259 R N -0.330 119.976 120.500 -0.325 0.000 2.090 259 R HA -0.088 4.252 4.340 0.000 0.000 0.228 259 R C 1.885 177.928 176.300 -0.428 0.000 1.110 259 R CA 1.344 57.192 56.100 -0.420 0.000 0.973 259 R CB -0.167 29.955 30.300 -0.297 0.000 0.869 259 R HN 0.426 nan 8.270 nan 0.000 0.440 260 Q N 0.777 120.269 119.800 -0.515 0.000 2.415 260 Q HA 0.007 4.347 4.340 0.000 0.000 0.206 260 Q C -0.073 175.620 176.000 -0.512 0.000 0.946 260 Q CA 0.326 55.724 55.803 -0.675 0.000 0.951 260 Q CB 0.513 28.406 28.738 -1.408 0.000 1.026 260 Q HN 0.234 nan 8.270 nan 0.000 0.510 261 K N -1.428 118.791 120.400 -0.301 0.000 3.274 261 K HA -0.181 4.139 4.320 0.000 0.000 0.300 261 K C 0.161 176.857 176.600 0.160 0.000 1.230 261 K CA 0.971 57.212 56.287 -0.076 0.000 0.884 261 K CB -1.721 30.754 32.500 -0.043 0.000 1.242 261 K HN 0.343 nan 8.250 nan 0.000 0.467 262 W N 1.224 122.542 121.300 0.031 0.000 2.678 262 W HA 0.207 4.867 4.660 0.000 0.000 0.256 262 W C 1.503 178.078 176.519 0.092 0.000 1.280 262 W CA 0.395 57.777 57.345 0.061 0.000 1.345 262 W CB -0.321 29.180 29.460 0.069 0.000 1.118 262 W HN 0.287 nan 8.180 nan 0.000 0.629 263 I N -1.051 119.705 120.570 0.310 0.000 2.865 263 I HA 0.474 4.644 4.170 0.000 0.000 0.302 263 I C -0.581 175.689 176.117 0.255 0.000 1.140 263 I CA -1.210 60.242 61.300 0.254 0.000 1.021 263 I CB 2.229 40.381 38.000 0.254 0.000 1.233 263 I HN -0.286 nan 8.210 nan 0.000 0.427 264 D N 3.588 124.111 120.400 0.206 0.000 2.442 264 D HA 0.548 5.188 4.640 0.000 0.000 0.254 264 D C 0.984 177.389 176.300 0.175 0.000 1.069 264 D CA -0.353 53.775 54.000 0.214 0.000 1.017 264 D CB 1.610 42.492 40.800 0.136 0.000 1.172 264 D HN 0.698 nan 8.370 nan 0.000 0.561 265 A N 0.250 123.170 122.820 0.167 0.000 1.940 265 A HA -0.013 4.307 4.320 0.000 0.000 0.219 265 A C 2.135 179.692 177.584 -0.044 0.000 1.176 265 A CA 2.580 54.608 52.037 -0.015 0.000 0.631 265 A CB -1.368 17.650 19.000 0.030 0.000 0.814 265 A HN 0.717 nan 8.150 nan 0.000 0.446 266 A N -0.765 122.063 122.820 0.014 0.000 1.902 266 A HA -0.211 4.109 4.320 0.000 0.000 0.217 266 A C 2.117 179.708 177.584 0.010 0.000 1.181 266 A CA 1.701 53.743 52.037 0.009 0.000 0.623 266 A CB -0.566 18.449 19.000 0.026 0.000 0.818 266 A HN 0.651 nan 8.150 nan 0.000 0.443 267 Q N -1.089 118.733 119.800 0.037 0.000 2.084 267 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 267 Q C 2.076 178.097 176.000 0.035 0.000 0.978 267 Q CA 1.401 57.239 55.803 0.058 0.000 0.844 267 Q CB -0.350 28.449 28.738 0.103 0.000 0.898 267 Q HN 0.568 nan 8.270 nan 0.000 0.426 268 L N 1.260 122.464 121.223 -0.033 0.000 2.046 268 L HA -0.204 4.136 4.340 0.000 0.000 0.208 268 L C 2.031 178.852 176.870 -0.082 0.000 1.077 268 L CA 1.920 56.696 54.840 -0.106 0.000 0.747 268 L CB -0.546 41.292 42.059 -0.369 0.000 0.896 268 L HN 0.193 nan 8.230 nan 0.000 0.432 269 E N -0.466 119.682 120.200 -0.086 0.000 2.049 269 E HA -0.325 4.025 4.350 0.000 0.000 0.198 269 E C 2.278 178.873 176.600 -0.008 0.000 1.007 269 E CA 1.760 58.127 56.400 -0.055 0.000 0.809 269 E CB -0.145 29.528 29.700 -0.045 0.000 0.749 269 E HN 0.470 nan 8.360 nan 0.000 0.450 270 K N 0.247 120.653 120.400 0.011 0.000 2.103 270 K HA -0.148 4.172 4.320 0.000 0.000 0.207 270 K C 2.070 178.707 176.600 0.061 0.000 1.048 270 K CA 1.036 57.344 56.287 0.035 0.000 0.930 270 K CB -0.057 32.468 32.500 0.040 0.000 0.716 270 K HN 0.167 nan 8.250 nan 0.000 0.444 271 L N -0.210 121.062 121.223 0.082 0.000 2.291 271 L HA -0.088 4.252 4.340 0.000 0.000 0.214 271 L C 2.299 179.247 176.870 0.131 0.000 1.120 271 L CA 0.799 55.723 54.840 0.139 0.000 0.799 271 L CB -0.228 41.949 42.059 0.197 0.000 0.925 271 L HN 0.263 nan 8.230 nan 0.000 0.446 272 A N -0.365 122.502 122.820 0.080 0.000 1.984 272 A HA 0.116 4.436 4.320 0.000 0.000 0.214 272 A C 2.530 180.155 177.584 0.068 0.000 1.173 272 A CA 0.916 52.998 52.037 0.077 0.000 0.673 272 A CB -0.371 18.643 19.000 0.024 0.000 0.830 272 A HN 0.296 nan 8.150 nan 0.000 0.453 273 A N 1.239 124.088 122.820 0.049 0.000 1.882 273 A HA -0.199 4.121 4.320 0.000 0.000 0.220 273 A C 0.245 177.859 177.584 0.050 0.000 1.253 273 A CA 2.411 54.472 52.037 0.040 0.000 0.664 273 A CB -2.031 16.989 19.000 0.033 0.000 0.838 273 A HN 0.455 nan 8.150 nan 0.000 0.460 274 P HA -0.079 nan 4.420 nan 0.000 0.218 274 P C 0.883 178.221 177.300 0.062 0.000 1.148 274 P CA 0.977 64.111 63.100 0.055 0.000 0.822 274 P CB -0.145 31.593 31.700 0.062 0.000 0.784 275 L N -1.883 119.393 121.223 0.088 0.000 2.653 275 L HA 0.290 4.630 4.340 0.000 0.000 0.231 275 L C 2.166 179.091 176.870 0.092 0.000 1.153 275 L CA 0.002 54.904 54.840 0.104 0.000 0.933 275 L CB -0.706 41.460 42.059 0.178 0.000 1.175 275 L HN -0.123 nan 8.230 nan 0.000 0.473 276 A N 0.369 123.229 122.820 0.066 0.000 1.940 276 A HA -0.170 4.150 4.320 0.000 0.000 0.219 276 A C 2.111 179.721 177.584 0.044 0.000 1.176 276 A CA 1.391 53.458 52.037 0.050 0.000 0.631 276 A CB -0.178 18.842 19.000 0.034 0.000 0.814 276 A HN 0.187 nan 8.150 nan 0.000 0.446 277 K N 0.523 120.946 120.400 0.039 0.000 2.574 277 K HA -0.058 4.262 4.320 0.000 0.000 0.193 277 K C 0.160 176.781 176.600 0.034 0.000 1.035 277 K CA 0.853 57.158 56.287 0.030 0.000 0.982 277 K CB -0.784 31.729 32.500 0.022 0.000 0.795 277 K HN 0.904 nan 8.250 nan 0.000 0.491 278 N N -3.022 115.708 118.700 0.051 0.000 2.761 278 N HA 0.267 5.007 4.740 0.000 0.000 0.283 278 N C 1.158 176.716 175.510 0.079 0.000 1.377 278 N CA -0.288 52.794 53.050 0.055 0.000 0.791 278 N CB 0.253 38.769 38.487 0.048 0.000 1.540 278 N HN -0.192 nan 8.380 nan 0.000 0.539 279 G N -0.589 108.255 108.800 0.073 0.000 2.446 279 G HA2 -0.316 3.644 3.960 0.000 0.000 0.217 279 G HA3 -0.316 3.644 3.960 0.000 0.000 0.217 279 G C 0.984 175.958 174.900 0.124 0.000 1.168 279 G CA 0.932 46.079 45.100 0.078 0.000 0.771 279 G HN 0.600 nan 8.290 nan 0.000 0.551 280 Y N 1.767 122.079 120.300 0.020 0.000 2.128 280 Y HA -0.090 4.460 4.550 0.000 0.000 0.284 280 Y C 2.874 178.839 175.900 0.109 0.000 1.154 280 Y CA 1.825 59.955 58.100 0.050 0.000 1.149 280 Y CB -0.407 38.065 38.460 0.021 0.000 0.976 280 Y HN 0.159 nan 8.280 nan 0.000 0.505 281 G N -0.891 108.056 108.800 0.246 0.000 2.421 281 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 281 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 281 G C 1.418 176.367 174.900 0.082 0.000 1.171 281 G CA 0.912 46.108 45.100 0.160 0.000 0.775 281 G HN 0.450 nan 8.290 nan 0.000 0.543 282 Q N -0.973 118.875 119.800 0.081 0.000 2.096 282 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 282 Q C 2.199 178.228 176.000 0.048 0.000 0.982 282 Q CA 1.591 57.425 55.803 0.052 0.000 0.850 282 Q CB -0.360 28.412 28.738 0.056 0.000 0.901 282 Q HN 0.631 nan 8.270 nan 0.000 0.422 283 Y N 1.218 121.471 120.300 -0.079 0.000 2.070 283 Y HA -0.275 4.275 4.550 0.000 0.000 0.280 283 Y C 1.803 177.618 175.900 -0.141 0.000 1.148 283 Y CA 1.613 59.639 58.100 -0.123 0.000 1.125 283 Y CB -0.343 37.999 38.460 -0.196 0.000 0.975 283 Y HN 0.022 nan 8.280 nan 0.000 0.492 284 L N 0.247 121.405 121.223 -0.110 0.000 2.021 284 L HA -0.333 4.007 4.340 0.000 0.000 0.215 284 L C 2.503 179.245 176.870 -0.213 0.000 1.074 284 L CA 2.047 56.767 54.840 -0.201 0.000 0.760 284 L CB -0.766 41.245 42.059 -0.080 0.000 0.889 284 L HN 0.263 nan 8.230 nan 0.000 0.433 285 K N -0.078 120.246 120.400 -0.127 0.000 2.063 285 K HA -0.238 4.082 4.320 0.000 0.000 0.208 285 K C 2.203 178.712 176.600 -0.152 0.000 1.048 285 K CA 1.530 57.746 56.287 -0.117 0.000 0.928 285 K CB -0.300 32.163 32.500 -0.062 0.000 0.713 285 K HN 0.258 nan 8.250 nan 0.000 0.442 286 R N 1.470 121.871 120.500 -0.165 0.000 2.115 286 R HA -0.045 4.295 4.340 0.000 0.000 0.230 286 R C 2.202 178.374 176.300 -0.213 0.000 1.111 286 R CA 0.696 56.700 56.100 -0.160 0.000 0.976 286 R CB -0.164 30.055 30.300 -0.135 0.000 0.870 286 R HN 0.129 nan 8.270 nan 0.000 0.445 287 L N 0.712 121.744 121.223 -0.318 0.000 2.261 287 L HA -0.176 4.164 4.340 0.000 0.000 0.216 287 L C 2.014 178.782 176.870 -0.171 0.000 1.114 287 L CA 0.943 55.614 54.840 -0.282 0.000 0.777 287 L CB -0.281 41.572 42.059 -0.343 0.000 0.910 287 L HN 0.325 nan 8.230 nan 0.000 0.440 288 L N -0.542 120.560 121.223 -0.201 0.000 2.362 288 L HA -0.098 4.242 4.340 0.000 0.000 0.219 288 L C 1.412 178.241 176.870 -0.067 0.000 1.134 288 L CA 1.262 56.007 54.840 -0.158 0.000 0.807 288 L CB -0.396 41.564 42.059 -0.165 0.000 0.927 288 L HN 0.389 nan 8.230 nan 0.000 0.447 289 T N -4.333 110.176 114.554 -0.074 0.000 3.571 289 T HA 0.261 4.611 4.350 0.000 0.000 0.292 289 T C -0.205 174.460 174.700 -0.059 0.000 0.994 289 T CA -0.542 61.527 62.100 -0.052 0.000 0.996 289 T CB 0.146 68.986 68.868 -0.048 0.000 1.185 289 T HN 0.215 nan 8.240 nan 0.000 0.482 290 E N 0.930 121.085 120.200 -0.074 0.000 2.278 290 E HA 0.385 4.735 4.350 0.000 0.000 0.272 290 E C -1.331 175.193 176.600 -0.126 0.000 0.890 290 E CA -0.510 55.835 56.400 -0.091 0.000 0.770 290 E CB 1.838 31.480 29.700 -0.097 0.000 1.212 290 E HN 0.099 nan 8.360 nan 0.000 0.415 291 T N 2.911 117.365 114.554 -0.167 0.000 2.814 291 T HA 0.266 4.616 4.350 0.000 0.000 0.297 291 T C -0.519 173.938 174.700 -0.405 0.000 0.956 291 T CA -0.182 61.742 62.100 -0.294 0.000 1.123 291 T CB 0.713 69.372 68.868 -0.349 0.000 0.902 291 T HN 0.239 nan 8.240 nan 0.000 0.528 292 V N 5.546 125.232 119.914 -0.380 0.000 2.376 292 V HA 0.346 4.466 4.120 0.000 0.000 0.287 292 V C -0.501 175.405 176.094 -0.313 0.000 1.015 292 V CA -1.051 61.067 62.300 -0.302 0.000 0.834 292 V CB 0.345 32.086 31.823 -0.137 0.000 1.001 292 V HN 0.810 nan 8.190 nan 0.000 0.428 293 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 293 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 293 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 293 Y CB 0.000 38.465 38.460 0.008 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758