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 2bkq_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDPVVLSYMD SLLRQSDVSL LDPPSWLNDH IIGFAFEYFA NSQFHDSSDH DATA SEQUENCE VSFISPEVTQ FIKCTSNPAE IAMFLEPLDL PNKRVVFLAI NDNSNQAAGG DATA SEQUENCE SHWSLLVYLQ DKNSFFHYDS HSRSNSVHAK QVAEKLEAFL GRXXXXLAFV DATA SEQUENCE EEKAPAQQNS YDCGMYVICN TEALCQNFFR QQTESLLQLL TPAYITKKRG DATA SEQUENCE EWKDLIATLA KK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 D N 2.319 122.712 120.400 -0.012 0.000 3.038 2 D HA -0.083 4.553 4.640 -0.006 0.000 0.229 2 D C -2.381 173.905 176.300 -0.024 0.000 1.182 2 D CA 1.110 55.100 54.000 -0.017 0.000 0.852 2 D CB 0.064 40.856 40.800 -0.012 0.000 0.932 2 D HN 0.456 nan 8.370 nan 0.000 0.406 3 P HA 0.100 nan 4.420 nan 0.000 0.272 3 P C 0.017 177.293 177.300 -0.039 0.000 1.223 3 P CA -0.593 62.489 63.100 -0.028 0.000 0.784 3 P CB 0.865 32.550 31.700 -0.026 0.000 0.923 4 V N 3.296 123.186 119.914 -0.040 0.000 2.540 4 V HA -0.060 4.056 4.120 -0.006 0.000 0.297 4 V C 1.894 177.959 176.094 -0.050 0.000 1.024 4 V CA 0.527 62.797 62.300 -0.050 0.000 1.105 4 V CB 0.749 32.548 31.823 -0.040 0.000 0.938 4 V HN 0.541 nan 8.190 nan 0.000 0.482 5 V N 3.428 123.302 119.914 -0.066 0.000 3.431 5 V HA 0.462 4.579 4.120 -0.006 0.000 0.253 5 V C 0.141 176.192 176.094 -0.072 0.000 1.184 5 V CA 0.393 62.652 62.300 -0.068 0.000 1.104 5 V CB 0.601 32.376 31.823 -0.080 0.000 0.799 5 V HN 0.535 nan 8.190 nan 0.000 0.462 6 L N 0.652 121.826 121.223 -0.082 0.000 2.505 6 L HA 0.753 5.090 4.340 -0.006 0.000 0.266 6 L C -0.730 176.131 176.870 -0.015 0.000 0.954 6 L CA -0.175 54.627 54.840 -0.063 0.000 0.852 6 L CB 2.079 44.042 42.059 -0.159 0.000 1.282 6 L HN 0.105 nan 8.230 nan 0.000 0.403 7 S N 4.377 120.102 115.700 0.042 0.000 2.438 7 S HA 0.613 5.080 4.470 -0.006 0.000 0.316 7 S C -1.548 173.159 174.600 0.177 0.000 1.084 7 S CA -0.259 57.989 58.200 0.080 0.000 1.107 7 S CB 0.280 63.506 63.200 0.043 0.000 0.981 7 S HN 0.592 nan 8.310 nan 0.000 0.466 8 Y N 7.851 128.212 120.300 0.102 0.000 2.331 8 Y HA 0.455 5.001 4.550 -0.006 0.000 0.326 8 Y C 0.315 176.319 175.900 0.172 0.000 1.020 8 Y CA -0.780 57.426 58.100 0.176 0.000 1.136 8 Y CB 0.501 39.170 38.460 0.347 0.000 1.157 8 Y HN 0.785 nan 8.280 nan 0.000 0.444 9 M N 2.478 121.860 119.600 -0.363 0.000 7.319 9 M HA -0.406 4.070 4.480 -0.006 0.000 0.305 9 M C 0.221 176.498 176.300 -0.037 0.000 0.480 9 M CA 2.281 57.422 55.300 -0.265 0.000 1.311 9 M CB -1.599 30.791 32.600 -0.350 0.000 0.421 9 M HN 0.836 nan 8.290 nan 0.000 0.673 10 D N 0.222 120.646 120.400 0.040 0.000 2.368 10 D HA 0.292 4.929 4.640 -0.006 0.000 0.218 10 D C -0.483 175.899 176.300 0.137 0.000 1.112 10 D CA 0.186 54.233 54.000 0.079 0.000 0.834 10 D CB 0.388 41.232 40.800 0.073 0.000 0.953 10 D HN 0.286 nan 8.370 nan 0.000 0.505 11 S N 0.149 115.975 115.700 0.210 0.000 2.489 11 S HA 0.525 4.992 4.470 -0.006 0.000 0.291 11 S C -0.373 174.322 174.600 0.159 0.000 1.151 11 S CA -0.668 57.676 58.200 0.241 0.000 1.082 11 S CB 1.457 64.916 63.200 0.432 0.000 1.019 11 S HN 0.115 nan 8.310 nan 0.000 0.492 12 L N 3.422 124.683 121.223 0.064 0.000 2.333 12 L HA 0.541 4.878 4.340 -0.006 0.000 0.280 12 L C -1.050 175.765 176.870 -0.092 0.000 1.004 12 L CA -0.527 54.304 54.840 -0.015 0.000 0.820 12 L CB 1.162 43.195 42.059 -0.044 0.000 1.247 12 L HN 0.396 nan 8.230 nan 0.000 0.416 13 L N 3.956 125.109 121.223 -0.117 0.000 2.313 13 L HA 0.565 4.901 4.340 -0.006 0.000 0.283 13 L C 0.001 176.791 176.870 -0.133 0.000 1.013 13 L CA -0.606 54.138 54.840 -0.161 0.000 0.816 13 L CB 1.801 43.710 42.059 -0.250 0.000 1.236 13 L HN 0.599 nan 8.230 nan 0.000 0.419 14 R N 0.797 121.222 120.500 -0.124 0.000 2.607 14 R HA 0.203 4.539 4.340 -0.006 0.000 0.261 14 R C 0.557 176.814 176.300 -0.071 0.000 1.051 14 R CA -0.796 55.251 56.100 -0.088 0.000 1.110 14 R CB 0.850 31.103 30.300 -0.078 0.000 1.158 14 R HN 0.412 nan 8.270 nan 0.000 0.543 15 Q N 1.006 120.773 119.800 -0.054 0.000 2.096 15 Q HA -0.181 4.156 4.340 -0.006 0.000 0.204 15 Q C 1.759 177.738 176.000 -0.034 0.000 0.982 15 Q CA 2.566 58.342 55.803 -0.046 0.000 0.850 15 Q CB -0.298 28.419 28.738 -0.036 0.000 0.901 15 Q HN 0.742 nan 8.270 nan 0.000 0.422 16 S N -0.272 115.415 115.700 -0.021 0.000 2.383 16 S HA -0.176 4.291 4.470 -0.006 0.000 0.229 16 S C 1.476 176.081 174.600 0.008 0.000 1.030 16 S CA 1.366 59.566 58.200 -0.001 0.000 1.002 16 S CB -0.424 62.783 63.200 0.012 0.000 0.829 16 S HN 0.400 nan 8.310 nan 0.000 0.467 17 D N 1.630 122.029 120.400 -0.002 0.000 2.097 17 D HA -0.019 4.617 4.640 -0.006 0.000 0.197 17 D C 2.241 178.525 176.300 -0.026 0.000 0.984 17 D CA 1.304 55.310 54.000 0.011 0.000 0.826 17 D CB -0.527 40.274 40.800 0.002 0.000 0.973 17 D HN 0.375 nan 8.370 nan 0.000 0.460 18 V N 1.363 121.241 119.914 -0.061 0.000 2.490 18 V HA -0.193 3.924 4.120 -0.006 0.000 0.250 18 V C 2.471 178.538 176.094 -0.045 0.000 1.061 18 V CA 1.449 63.704 62.300 -0.075 0.000 1.064 18 V CB -0.585 31.178 31.823 -0.101 0.000 0.670 18 V HN 0.101 nan 8.190 nan 0.000 0.461 19 S N 0.246 115.927 115.700 -0.031 0.000 2.419 19 S HA -0.055 4.412 4.470 -0.006 0.000 0.233 19 S C 1.793 176.387 174.600 -0.010 0.000 1.016 19 S CA 1.178 59.365 58.200 -0.020 0.000 0.974 19 S CB -0.370 62.822 63.200 -0.013 0.000 0.786 19 S HN 0.535 nan 8.310 nan 0.000 0.492 20 L N 0.793 122.016 121.223 0.001 0.000 2.362 20 L HA -0.014 4.323 4.340 -0.006 0.000 0.219 20 L C 1.712 178.584 176.870 0.002 0.000 1.134 20 L CA 0.669 55.522 54.840 0.022 0.000 0.807 20 L CB -0.580 41.507 42.059 0.046 0.000 0.927 20 L HN 0.302 nan 8.230 nan 0.000 0.447 21 L N -0.838 120.375 121.223 -0.017 0.000 2.465 21 L HA -0.040 4.297 4.340 -0.006 0.000 0.224 21 L C 0.122 176.981 176.870 -0.018 0.000 1.145 21 L CA 0.264 55.092 54.840 -0.019 0.000 0.834 21 L CB -0.326 41.725 42.059 -0.013 0.000 0.944 21 L HN 0.178 nan 8.230 nan 0.000 0.451 22 D N 0.784 121.168 120.400 -0.028 0.000 2.312 22 D HA 0.209 4.846 4.640 -0.006 0.000 0.252 22 D C -2.168 174.084 176.300 -0.079 0.000 1.150 22 D CA -1.604 52.371 54.000 -0.041 0.000 0.870 22 D CB 0.855 41.631 40.800 -0.040 0.000 1.153 22 D HN -0.103 nan 8.370 nan 0.000 0.457 23 P HA 0.100 nan 4.420 nan 0.000 0.269 23 P C -1.879 175.254 177.300 -0.278 0.000 1.209 23 P CA -0.883 62.066 63.100 -0.253 0.000 0.776 23 P CB 0.080 31.710 31.700 -0.116 0.000 0.876 24 P HA 0.142 nan 4.420 nan 0.000 0.254 24 P C -0.576 176.296 177.300 -0.712 0.000 1.620 24 P CA -0.011 62.411 63.100 -1.131 0.000 1.050 24 P CB 0.187 31.375 31.700 -0.852 0.000 1.539 25 S N 0.498 116.041 115.700 -0.261 0.000 2.568 25 S HA 0.113 4.580 4.470 -0.006 0.000 0.282 25 S C -0.127 174.557 174.600 0.141 0.000 1.338 25 S CA -0.132 58.089 58.200 0.035 0.000 1.045 25 S CB 0.237 63.466 63.200 0.048 0.000 0.873 25 S HN 0.169 nan 8.310 nan 0.000 0.516 26 W N 2.070 123.421 121.300 0.084 0.000 2.303 26 W HA 0.481 5.143 4.660 0.004 0.000 0.334 26 W C 0.024 176.599 176.519 0.093 0.000 1.197 26 W CA -0.804 56.638 57.345 0.161 0.000 1.262 26 W CB 0.161 29.738 29.460 0.195 0.000 1.153 26 W HN 0.382 nan 8.180 nan 0.000 0.596 27 L N 3.529 124.908 121.223 0.259 0.000 2.399 27 L HA 0.340 4.677 4.340 -0.006 0.000 0.266 27 L C 0.446 177.389 176.870 0.122 0.000 1.114 27 L CA -0.924 53.953 54.840 0.061 0.000 0.804 27 L CB 0.318 42.271 42.059 -0.176 0.000 1.146 27 L HN 0.515 nan 8.230 nan 0.000 0.451 28 N N -0.386 118.339 118.700 0.042 0.000 2.592 28 N HA 0.144 4.881 4.740 -0.006 0.000 0.292 28 N C -0.006 175.479 175.510 -0.041 0.000 1.260 28 N CA -0.772 52.348 53.050 0.116 0.000 0.910 28 N CB 0.441 38.977 38.487 0.081 0.000 1.257 28 N HN 0.563 nan 8.380 nan 0.000 0.569 29 D N -1.334 119.093 120.400 0.044 0.000 2.264 29 D HA -0.143 4.493 4.640 -0.006 0.000 0.208 29 D C 1.114 177.358 176.300 -0.094 0.000 0.966 29 D CA 1.301 55.277 54.000 -0.041 0.000 0.864 29 D CB -0.773 40.131 40.800 0.173 0.000 0.933 29 D HN 0.718 nan 8.370 nan 0.000 0.499 30 H N -0.073 119.012 119.070 0.026 0.000 2.352 30 H HA -0.032 4.520 4.556 -0.006 0.000 0.299 30 H C 1.864 177.194 175.328 0.003 0.000 1.097 30 H CA 0.973 57.037 56.048 0.027 0.000 1.311 30 H CB 0.194 29.971 29.762 0.025 0.000 1.377 30 H HN 0.068 nan 8.280 nan 0.000 0.504 31 I N 0.424 121.021 120.570 0.045 0.000 2.202 31 I HA -0.197 3.970 4.170 -0.006 0.000 0.242 31 I C 2.299 178.319 176.117 -0.161 0.000 1.091 31 I CA 1.264 62.540 61.300 -0.041 0.000 1.368 31 I CB -0.717 37.212 38.000 -0.118 0.000 1.058 31 I HN 0.284 nan 8.210 nan 0.000 0.410 32 I N 0.794 121.155 120.570 -0.348 0.000 2.252 32 I HA -0.189 3.977 4.170 -0.006 0.000 0.245 32 I C 2.681 178.569 176.117 -0.382 0.000 1.102 32 I CA 1.519 62.493 61.300 -0.542 0.000 1.385 32 I CB -0.711 36.738 38.000 -0.918 0.000 1.064 32 I HN 0.199 nan 8.210 nan 0.000 0.414 33 G N 0.607 109.297 108.800 -0.183 0.000 2.446 33 G HA2 -0.335 3.622 3.960 -0.006 0.000 0.217 33 G HA3 -0.335 3.622 3.960 -0.006 0.000 0.217 33 G C 1.628 176.590 174.900 0.104 0.000 1.168 33 G CA 0.779 45.884 45.100 0.007 0.000 0.771 33 G HN 0.387 nan 8.290 nan 0.000 0.551 34 F N 2.587 122.533 119.950 -0.006 0.000 2.095 34 F HA 0.008 4.531 4.527 -0.006 0.000 0.298 34 F C 2.724 178.501 175.800 -0.038 0.000 1.104 34 F CA 1.517 59.533 58.000 0.027 0.000 1.232 34 F CB -0.432 38.559 39.000 -0.015 0.000 0.987 34 F HN 0.227 nan 8.300 nan 0.000 0.475 35 A N 0.024 122.519 122.820 -0.542 0.000 1.933 35 A HA -0.147 4.169 4.320 -0.006 0.000 0.218 35 A C 2.096 179.299 177.584 -0.634 0.000 1.175 35 A CA 1.583 53.055 52.037 -0.942 0.000 0.628 35 A CB -1.442 16.825 19.000 -1.223 0.000 0.814 35 A HN 0.439 nan 8.150 nan 0.000 0.444 36 F N 0.412 120.108 119.950 -0.422 0.000 2.146 36 F HA -0.081 4.444 4.527 -0.004 0.000 0.298 36 F C 2.429 178.148 175.800 -0.135 0.000 1.096 36 F CA 1.340 59.266 58.000 -0.123 0.000 1.275 36 F CB -0.711 38.374 39.000 0.143 0.000 1.008 36 F HN 0.362 nan 8.300 nan 0.000 0.480 37 E N -1.548 118.711 120.200 0.098 0.000 2.150 37 E HA -0.267 4.080 4.350 -0.006 0.000 0.193 37 E C 2.029 178.684 176.600 0.093 0.000 0.985 37 E CA 1.213 57.695 56.400 0.137 0.000 0.814 37 E CB -0.442 29.412 29.700 0.255 0.000 0.752 37 E HN 0.483 nan 8.360 nan 0.000 0.466 38 Y N 0.460 120.567 120.300 -0.322 0.000 2.200 38 Y HA -0.240 4.307 4.550 -0.006 0.000 0.290 38 Y C 1.854 177.630 175.900 -0.207 0.000 1.137 38 Y CA 1.373 59.230 58.100 -0.405 0.000 1.163 38 Y CB -0.164 37.774 38.460 -0.870 0.000 0.988 38 Y HN -0.079 nan 8.280 nan 0.000 0.518 39 F N 0.186 119.996 119.950 -0.233 0.000 2.095 39 F HA -0.242 4.282 4.527 -0.005 0.000 0.298 39 F C 2.653 178.135 175.800 -0.530 0.000 1.104 39 F CA 1.164 58.869 58.000 -0.492 0.000 1.232 39 F CB -1.591 36.703 39.000 -1.177 0.000 0.987 39 F HN 0.161 nan 8.300 nan 0.000 0.475 40 A N -0.007 122.616 122.820 -0.328 0.000 1.877 40 A HA -0.179 4.138 4.320 -0.006 0.000 0.216 40 A C 1.998 179.631 177.584 0.082 0.000 1.186 40 A CA 1.996 54.074 52.037 0.067 0.000 0.620 40 A CB -0.643 18.493 19.000 0.228 0.000 0.822 40 A HN 0.427 nan 8.150 nan 0.000 0.443 41 N N -1.741 116.981 118.700 0.037 0.000 2.254 41 N HA 0.040 4.776 4.740 -0.006 0.000 0.190 41 N C 1.221 176.770 175.510 0.065 0.000 1.107 41 N CA 1.043 54.152 53.050 0.098 0.000 0.869 41 N CB 0.811 39.336 38.487 0.063 0.000 0.983 41 N HN 0.568 nan 8.380 nan 0.000 0.487 42 S N -0.164 115.410 115.700 -0.210 0.000 4.207 42 S HA 0.029 4.496 4.470 -0.006 0.000 0.177 42 S C 1.485 175.791 174.600 -0.490 0.000 0.981 42 S CA -0.063 57.867 58.200 -0.449 0.000 1.097 42 S CB -0.157 62.552 63.200 -0.817 0.000 1.525 42 S HN -0.005 nan 8.310 nan 0.000 0.686 43 Q N -0.466 118.885 119.800 -0.748 0.000 2.096 43 Q HA -0.013 4.324 4.340 -0.006 0.000 0.204 43 Q C 0.039 175.541 176.000 -0.830 0.000 0.982 43 Q CA 1.817 57.236 55.803 -0.640 0.000 0.850 43 Q CB -0.123 28.321 28.738 -0.489 0.000 0.901 43 Q HN 0.655 nan 8.270 nan 0.000 0.422 44 F N -1.331 118.631 119.950 0.019 0.000 2.923 44 F HA 0.193 4.717 4.527 -0.006 0.000 0.314 44 F C 0.917 176.752 175.800 0.057 0.000 1.196 44 F CA -0.342 57.701 58.000 0.070 0.000 1.320 44 F CB -0.045 39.055 39.000 0.167 0.000 0.953 44 F HN 0.167 nan 8.300 nan 0.000 0.505 45 H N 1.508 120.578 119.070 -0.001 0.000 2.353 45 H HA -0.199 4.354 4.556 -0.006 0.000 0.298 45 H C 1.900 177.237 175.328 0.015 0.000 1.103 45 H CA 2.492 58.537 56.048 -0.006 0.000 1.293 45 H CB 0.170 29.895 29.762 -0.061 0.000 1.372 45 H HN 0.297 nan 8.280 nan 0.000 0.501 46 D N -1.036 119.443 120.400 0.131 0.000 2.363 46 D HA -0.037 4.600 4.640 -0.006 0.000 0.226 46 D C 1.065 177.378 176.300 0.022 0.000 1.020 46 D CA 0.685 54.730 54.000 0.076 0.000 0.892 46 D CB -0.233 40.630 40.800 0.105 0.000 0.900 46 D HN 0.270 nan 8.370 nan 0.000 0.531 47 S N -0.568 115.128 115.700 -0.007 0.000 2.593 47 S HA 0.028 4.494 4.470 -0.006 0.000 0.236 47 S C 1.567 176.069 174.600 -0.164 0.000 0.991 47 S CA 0.079 58.190 58.200 -0.150 0.000 0.963 47 S CB 0.333 63.237 63.200 -0.493 0.000 0.865 47 S HN 0.416 nan 8.310 nan 0.000 0.488 48 S N 1.525 117.156 115.700 -0.115 0.000 2.474 48 S HA -0.095 4.372 4.470 -0.006 0.000 0.235 48 S C 1.040 175.531 174.600 -0.183 0.000 0.997 48 S CA 0.814 58.952 58.200 -0.103 0.000 0.949 48 S CB -0.250 62.879 63.200 -0.119 0.000 0.766 48 S HN 0.284 nan 8.310 nan 0.000 0.517 49 D N 1.168 121.363 120.400 -0.342 0.000 2.269 49 D HA -0.016 4.621 4.640 -0.006 0.000 0.208 49 D C 1.289 177.207 176.300 -0.636 0.000 0.963 49 D CA 0.960 54.630 54.000 -0.551 0.000 0.864 49 D CB -0.162 40.155 40.800 -0.805 0.000 0.936 49 D HN 0.628 nan 8.370 nan 0.000 0.505 50 H N -1.393 117.618 119.070 -0.099 0.000 2.986 50 H HA 0.307 4.859 4.556 -0.006 0.000 0.267 50 H C 0.142 175.462 175.328 -0.014 0.000 1.072 50 H CA -0.003 56.013 56.048 -0.053 0.000 1.202 50 H CB 1.480 31.216 29.762 -0.044 0.000 1.535 50 H HN -0.094 nan 8.280 nan 0.000 0.522 51 V N 0.601 120.499 119.914 -0.026 0.000 2.925 51 V HA 0.534 4.651 4.120 -0.006 0.000 0.311 51 V C -1.079 174.932 176.094 -0.138 0.000 1.104 51 V CA -0.600 61.668 62.300 -0.053 0.000 0.954 51 V CB 2.700 34.507 31.823 -0.026 0.000 1.022 51 V HN 0.176 nan 8.190 nan 0.000 0.427 52 S N 5.195 120.768 115.700 -0.212 0.000 2.561 52 S HA 0.743 5.210 4.470 -0.006 0.000 0.303 52 S C -1.365 173.102 174.600 -0.222 0.000 1.110 52 S CA -0.393 57.741 58.200 -0.110 0.000 1.034 52 S CB 0.875 64.089 63.200 0.022 0.000 1.010 52 S HN 0.521 nan 8.310 nan 0.000 0.482 53 F N 5.158 125.216 119.950 0.181 0.000 2.332 53 F HA 0.482 5.005 4.527 -0.006 0.000 0.368 53 F C 0.354 176.349 175.800 0.326 0.000 1.110 53 F CA -0.979 57.096 58.000 0.126 0.000 1.087 53 F CB 0.757 39.711 39.000 -0.077 0.000 1.235 53 F HN 0.335 nan 8.300 nan 0.000 0.470 54 I N 2.727 123.635 120.570 0.564 0.000 2.496 54 I HA 0.074 4.241 4.170 -0.006 0.000 0.285 54 I C 0.772 177.220 176.117 0.551 0.000 1.080 54 I CA -0.196 61.389 61.300 0.475 0.000 1.404 54 I CB 0.946 39.181 38.000 0.391 0.000 1.403 54 I HN 0.573 nan 8.210 nan 0.000 0.539 55 S N 7.326 123.264 115.700 0.396 0.000 2.585 55 S HA 0.234 4.701 4.470 -0.006 0.000 0.273 55 S C -1.737 173.029 174.600 0.277 0.000 1.339 55 S CA -0.870 57.530 58.200 0.332 0.000 1.028 55 S CB 1.014 64.368 63.200 0.257 0.000 0.906 55 S HN 0.414 nan 8.310 nan 0.000 0.528 56 P HA -0.141 nan 4.420 nan 0.000 0.216 56 P C 1.374 178.793 177.300 0.198 0.000 1.150 56 P CA 1.470 64.689 63.100 0.198 0.000 0.843 56 P CB 0.059 31.856 31.700 0.162 0.000 0.787 57 E N -0.685 119.634 120.200 0.199 0.000 2.051 57 E HA -0.147 4.200 4.350 -0.006 0.000 0.192 57 E C 1.794 178.551 176.600 0.262 0.000 0.991 57 E CA 1.176 57.698 56.400 0.204 0.000 0.799 57 E CB -0.538 29.280 29.700 0.197 0.000 0.748 57 E HN -0.065 nan 8.360 nan 0.000 0.449 58 V N 0.150 120.250 119.914 0.309 0.000 2.379 58 V HA -0.207 3.910 4.120 -0.006 0.000 0.245 58 V C 2.284 178.576 176.094 0.331 0.000 1.044 58 V CA 2.055 64.605 62.300 0.417 0.000 1.036 58 V CB -0.603 31.445 31.823 0.376 0.000 0.664 58 V HN 0.371 nan 8.190 nan 0.000 0.453 59 T N -0.739 113.978 114.554 0.271 0.000 2.759 59 T HA -0.282 4.065 4.350 -0.006 0.000 0.269 59 T C 1.935 176.728 174.700 0.155 0.000 1.042 59 T CA 1.823 64.057 62.100 0.223 0.000 1.140 59 T CB -0.192 68.820 68.868 0.241 0.000 0.864 59 T HN 0.352 nan 8.240 nan 0.000 0.455 60 Q N -0.184 119.706 119.800 0.149 0.000 2.187 60 Q HA 0.115 4.452 4.340 -0.006 0.000 0.199 60 Q C 1.745 177.779 176.000 0.056 0.000 0.957 60 Q CA 0.882 56.733 55.803 0.080 0.000 0.857 60 Q CB -0.489 28.292 28.738 0.071 0.000 0.929 60 Q HN 0.550 nan 8.270 nan 0.000 0.453 61 F N 0.165 120.070 119.950 -0.076 0.000 2.095 61 F HA -0.180 4.343 4.527 -0.006 0.000 0.298 61 F C 1.635 177.331 175.800 -0.173 0.000 1.104 61 F CA 1.394 59.259 58.000 -0.226 0.000 1.232 61 F CB -0.243 38.421 39.000 -0.561 0.000 0.987 61 F HN 0.077 nan 8.300 nan 0.000 0.475 62 I N 0.257 120.822 120.570 -0.009 0.000 2.194 62 I HA -0.386 3.781 4.170 -0.006 0.000 0.246 62 I C 2.347 178.373 176.117 -0.152 0.000 1.093 62 I CA 1.731 62.989 61.300 -0.070 0.000 1.355 62 I CB -0.497 37.538 38.000 0.059 0.000 1.046 62 I HN 0.136 nan 8.210 nan 0.000 0.413 63 K N -0.283 120.055 120.400 -0.103 0.000 2.097 63 K HA -0.107 4.209 4.320 -0.006 0.000 0.205 63 K C 2.000 178.507 176.600 -0.155 0.000 1.050 63 K CA 1.346 57.574 56.287 -0.099 0.000 0.938 63 K CB -0.151 32.314 32.500 -0.058 0.000 0.718 63 K HN 0.386 nan 8.250 nan 0.000 0.442 64 C N 0.796 119.961 119.300 -0.225 0.000 2.594 64 C HA 0.093 4.550 4.460 -0.006 0.000 0.265 64 C C 0.752 175.549 174.990 -0.321 0.000 1.351 64 C CA -0.124 58.753 59.018 -0.234 0.000 1.744 64 C CB -0.380 27.239 27.740 -0.201 0.000 1.890 64 C HN 0.294 nan 8.230 nan 0.000 0.551 65 T N 0.418 114.697 114.554 -0.459 0.000 2.824 65 T HA 0.273 4.619 4.350 -0.006 0.000 0.280 65 T C 0.786 175.316 174.700 -0.283 0.000 0.995 65 T CA -0.152 61.647 62.100 -0.501 0.000 1.009 65 T CB 1.763 70.056 68.868 -0.959 0.000 0.955 65 T HN 0.257 nan 8.240 nan 0.000 0.452 66 S N 1.807 117.389 115.700 -0.196 0.000 2.475 66 S HA 0.064 4.530 4.470 -0.006 0.000 0.224 66 S C 1.005 175.553 174.600 -0.087 0.000 1.042 66 S CA -0.278 57.850 58.200 -0.121 0.000 0.935 66 S CB -0.043 63.103 63.200 -0.090 0.000 0.801 66 S HN 0.709 nan 8.310 nan 0.000 0.509 67 N N 2.969 121.621 118.700 -0.081 0.000 2.405 67 N HA 0.125 4.862 4.740 -0.006 0.000 0.260 67 N C -2.261 173.250 175.510 0.002 0.000 1.152 67 N CA -1.505 51.529 53.050 -0.028 0.000 0.948 67 N CB 1.352 39.835 38.487 -0.008 0.000 1.111 67 N HN -0.046 nan 8.380 nan 0.000 0.485 68 P HA -0.104 nan 4.420 nan 0.000 0.215 68 P C 0.869 178.236 177.300 0.112 0.000 1.153 68 P CA 1.306 64.444 63.100 0.063 0.000 0.853 68 P CB 0.188 31.924 31.700 0.060 0.000 0.788 69 A N -0.305 122.574 122.820 0.098 0.000 1.972 69 A HA -0.232 4.085 4.320 -0.006 0.000 0.219 69 A C 2.308 179.981 177.584 0.147 0.000 1.169 69 A CA 1.603 53.713 52.037 0.121 0.000 0.635 69 A CB -1.185 17.867 19.000 0.088 0.000 0.810 69 A HN 0.190 nan 8.150 nan 0.000 0.446 70 E N -0.382 119.898 120.200 0.134 0.000 2.072 70 E HA -0.131 4.216 4.350 -0.006 0.000 0.190 70 E C 1.815 178.600 176.600 0.308 0.000 0.982 70 E CA 1.001 57.517 56.400 0.192 0.000 0.803 70 E CB -0.163 29.620 29.700 0.137 0.000 0.755 70 E HN 0.645 nan 8.360 nan 0.000 0.453 71 I N 1.225 121.928 120.570 0.221 0.000 2.142 71 I HA -0.293 3.874 4.170 -0.006 0.000 0.240 71 I C 2.559 178.787 176.117 0.186 0.000 1.078 71 I CA 1.273 62.721 61.300 0.246 0.000 1.343 71 I CB -0.371 37.673 38.000 0.073 0.000 1.046 71 I HN 0.138 nan 8.210 nan 0.000 0.405 72 A N 0.422 123.364 122.820 0.202 0.000 1.869 72 A HA -0.324 3.993 4.320 -0.006 0.000 0.218 72 A C 2.443 180.172 177.584 0.242 0.000 1.203 72 A CA 2.371 54.598 52.037 0.316 0.000 0.638 72 A CB -0.876 18.375 19.000 0.418 0.000 0.831 72 A HN 0.499 nan 8.150 nan 0.000 0.450 73 M N -2.184 117.550 119.600 0.222 0.000 2.446 73 M HA -0.089 4.388 4.480 -0.006 0.000 0.263 73 M C 1.677 178.067 176.300 0.150 0.000 1.066 73 M CA 1.562 56.966 55.300 0.173 0.000 1.087 73 M CB -0.165 32.527 32.600 0.153 0.000 1.406 73 M HN 0.503 nan 8.290 nan 0.000 0.459 74 F N -0.053 119.899 119.950 0.004 0.000 2.530 74 F HA 0.097 4.622 4.527 -0.005 0.000 0.292 74 F C 1.416 177.148 175.800 -0.113 0.000 1.109 74 F CA 0.845 58.784 58.000 -0.102 0.000 1.450 74 F CB 0.248 39.146 39.000 -0.170 0.000 1.114 74 F HN 0.009 nan 8.300 nan 0.000 0.560 75 L N 0.064 121.244 121.223 -0.072 0.000 2.513 75 L HA 0.029 4.366 4.340 -0.006 0.000 0.222 75 L C 2.079 178.888 176.870 -0.102 0.000 1.096 75 L CA 0.500 55.194 54.840 -0.244 0.000 0.857 75 L CB -0.517 41.122 42.059 -0.700 0.000 1.026 75 L HN 0.164 nan 8.230 nan 0.000 0.469 76 E N 0.913 121.139 120.200 0.044 0.000 2.086 76 E HA -0.250 4.097 4.350 -0.006 0.000 0.200 76 E C -0.794 175.850 176.600 0.073 0.000 1.012 76 E CA 1.296 57.797 56.400 0.169 0.000 0.812 76 E CB -1.731 28.058 29.700 0.148 0.000 0.743 76 E HN 0.356 nan 8.360 nan 0.000 0.453 77 P HA -0.094 nan 4.420 nan 0.000 0.222 77 P C 1.028 178.318 177.300 -0.017 0.000 1.147 77 P CA 0.974 64.052 63.100 -0.036 0.000 0.790 77 P CB 0.007 31.645 31.700 -0.103 0.000 0.780 78 L N -1.548 119.672 121.223 -0.005 0.000 2.478 78 L HA -0.020 4.317 4.340 -0.006 0.000 0.223 78 L C 0.590 177.490 176.870 0.051 0.000 1.140 78 L CA 0.473 55.325 54.840 0.021 0.000 0.842 78 L CB -1.008 41.068 42.059 0.028 0.000 0.953 78 L HN 0.053 nan 8.230 nan 0.000 0.452 79 D N 0.102 120.547 120.400 0.075 0.000 2.689 79 D HA -0.214 4.423 4.640 -0.006 0.000 0.237 79 D C 1.000 177.356 176.300 0.094 0.000 1.148 79 D CA 0.399 54.446 54.000 0.077 0.000 0.656 79 D CB -0.993 39.826 40.800 0.031 0.000 1.050 79 D HN 0.244 nan 8.370 nan 0.000 0.426 80 L N -0.726 120.596 121.223 0.164 0.000 2.079 80 L HA -0.086 4.251 4.340 -0.006 0.000 0.210 80 L C -0.376 176.571 176.870 0.129 0.000 1.081 80 L CA 1.309 56.253 54.840 0.172 0.000 0.752 80 L CB -1.434 40.787 42.059 0.271 0.000 0.896 80 L HN 0.240 nan 8.230 nan 0.000 0.433 81 P HA -0.151 nan 4.420 nan 0.000 0.220 81 P C 0.775 178.102 177.300 0.044 0.000 1.144 81 P CA 1.318 64.437 63.100 0.032 0.000 0.800 81 P CB -0.034 31.652 31.700 -0.023 0.000 0.772 82 N N -1.119 117.606 118.700 0.043 0.000 2.238 82 N HA 0.054 4.790 4.740 -0.006 0.000 0.222 82 N C -0.063 175.465 175.510 0.030 0.000 1.133 82 N CA 0.262 53.330 53.050 0.029 0.000 0.854 82 N CB 0.369 38.861 38.487 0.009 0.000 1.041 82 N HN 0.148 nan 8.380 nan 0.000 0.510 83 K N 0.648 121.076 120.400 0.048 0.000 2.182 83 K HA 0.339 4.656 4.320 -0.006 0.000 0.262 83 K C 1.084 177.709 176.600 0.042 0.000 0.957 83 K CA -0.464 55.850 56.287 0.045 0.000 0.842 83 K CB 2.074 34.596 32.500 0.037 0.000 1.099 83 K HN -0.036 nan 8.250 nan 0.000 0.438 84 R N 0.233 120.764 120.500 0.052 0.000 2.115 84 R HA 0.034 4.370 4.340 -0.006 0.000 0.226 84 R C 0.342 176.525 176.300 -0.195 0.000 1.100 84 R CA 0.738 56.809 56.100 -0.048 0.000 0.980 84 R CB 0.227 30.528 30.300 0.003 0.000 0.875 84 R HN 0.222 nan 8.270 nan 0.000 0.445 85 V N 0.793 120.624 119.914 -0.138 0.000 2.733 85 V HA 0.312 4.429 4.120 -0.006 0.000 0.306 85 V C -0.796 175.134 176.094 -0.274 0.000 1.084 85 V CA -0.848 61.262 62.300 -0.317 0.000 0.905 85 V CB 2.513 34.114 31.823 -0.370 0.000 1.010 85 V HN -0.248 nan 8.190 nan 0.000 0.424 86 V N 4.473 124.190 119.914 -0.328 0.000 2.577 86 V HA 0.596 4.712 4.120 -0.006 0.000 0.303 86 V C -1.088 174.846 176.094 -0.267 0.000 1.042 86 V CA -0.503 61.694 62.300 -0.171 0.000 0.872 86 V CB 1.803 33.677 31.823 0.085 0.000 0.998 86 V HN 0.684 nan 8.190 nan 0.000 0.423 87 F N 5.028 124.984 119.950 0.009 0.000 2.469 87 F HA 0.799 5.323 4.527 -0.006 0.000 0.332 87 F C -0.350 175.708 175.800 0.429 0.000 1.103 87 F CA -0.744 57.358 58.000 0.170 0.000 0.979 87 F CB 1.788 40.764 39.000 -0.040 0.000 1.137 87 F HN 0.201 nan 8.300 nan 0.000 0.463 88 L N 3.054 124.709 121.223 0.718 0.000 2.409 88 L HA 0.702 5.039 4.340 -0.006 0.000 0.272 88 L C -0.320 176.935 176.870 0.642 0.000 0.980 88 L CA -0.799 54.438 54.840 0.662 0.000 0.826 88 L CB 1.923 44.259 42.059 0.461 0.000 1.268 88 L HN 0.692 nan 8.230 nan 0.000 0.407 89 A N 4.495 127.610 122.820 0.490 0.000 2.302 89 A HA 0.700 5.017 4.320 -0.006 0.000 0.295 89 A C -0.299 177.553 177.584 0.447 0.000 1.235 89 A CA -0.290 51.965 52.037 0.362 0.000 0.876 89 A CB -0.081 18.875 19.000 -0.073 0.000 1.133 89 A HN 0.508 nan 8.150 nan 0.000 0.533 90 I N 3.774 124.604 120.570 0.433 0.000 2.312 90 I HA 0.189 4.355 4.170 -0.006 0.000 0.290 90 I C 0.024 176.152 176.117 0.019 0.000 1.008 90 I CA -0.431 61.020 61.300 0.253 0.000 1.226 90 I CB 0.563 38.734 38.000 0.285 0.000 1.371 90 I HN 0.864 nan 8.210 nan 0.000 0.468 91 N N 4.330 122.807 118.700 -0.371 0.000 2.485 91 N HA 0.314 5.051 4.740 -0.006 0.000 0.280 91 N C -0.011 175.160 175.510 -0.564 0.000 1.205 91 N CA -0.687 51.861 53.050 -0.837 0.000 0.959 91 N CB 0.905 38.411 38.487 -1.636 0.000 1.206 91 N HN 0.442 nan 8.380 nan 0.000 0.545 92 D N -1.462 118.609 120.400 -0.548 0.000 2.358 92 D HA 0.112 4.748 4.640 -0.006 0.000 0.224 92 D C -0.485 175.486 176.300 -0.548 0.000 1.123 92 D CA -0.413 53.206 54.000 -0.636 0.000 0.833 92 D CB -0.727 39.955 40.800 -0.196 0.000 0.946 92 D HN 0.540 nan 8.370 nan 0.000 0.505 93 N N -0.540 117.889 118.700 -0.451 0.000 2.936 93 N HA -0.200 4.537 4.740 -0.006 0.000 0.236 93 N C -0.084 175.305 175.510 -0.202 0.000 0.930 93 N CA 1.245 54.121 53.050 -0.290 0.000 0.966 93 N CB -2.002 36.339 38.487 -0.244 0.000 1.090 93 N HN 0.575 nan 8.380 nan 0.000 0.592 94 S N 0.567 116.146 115.700 -0.202 0.000 2.600 94 S HA 0.218 4.685 4.470 -0.006 0.000 0.265 94 S C 0.386 174.908 174.600 -0.131 0.000 1.325 94 S CA -0.588 57.527 58.200 -0.141 0.000 1.002 94 S CB 1.474 64.597 63.200 -0.128 0.000 0.921 94 S HN 0.293 nan 8.310 nan 0.000 0.554 95 N N 1.269 119.908 118.700 -0.103 0.000 2.427 95 N HA 0.049 4.786 4.740 -0.006 0.000 0.269 95 N C 0.932 176.391 175.510 -0.086 0.000 1.235 95 N CA 0.205 53.206 53.050 -0.081 0.000 0.934 95 N CB 0.355 38.801 38.487 -0.068 0.000 1.121 95 N HN 0.729 nan 8.380 nan 0.000 0.480 96 Q N 2.773 122.541 119.800 -0.054 0.000 2.181 96 Q HA -0.126 4.211 4.340 -0.006 0.000 0.205 96 Q C 1.365 177.343 176.000 -0.037 0.000 0.980 96 Q CA 1.796 57.589 55.803 -0.017 0.000 0.862 96 Q CB -0.027 28.745 28.738 0.058 0.000 0.905 96 Q HN 0.804 nan 8.270 nan 0.000 0.429 97 A N 0.475 123.275 122.820 -0.035 0.000 2.168 97 A HA 0.079 4.396 4.320 -0.006 0.000 0.215 97 A C 2.055 179.594 177.584 -0.076 0.000 1.152 97 A CA 1.022 53.037 52.037 -0.037 0.000 0.716 97 A CB -0.310 18.681 19.000 -0.015 0.000 0.794 97 A HN 0.356 nan 8.150 nan 0.000 0.465 98 A N -1.262 121.492 122.820 -0.110 0.000 2.209 98 A HA 0.374 4.691 4.320 -0.006 0.000 0.212 98 A C 1.829 179.273 177.584 -0.233 0.000 1.158 98 A CA 1.157 53.112 52.037 -0.136 0.000 0.742 98 A CB -0.978 17.947 19.000 -0.125 0.000 0.790 98 A HN 1.797 nan 8.150 nan 0.000 0.472 99 G N -2.179 106.428 108.800 -0.321 0.000 2.198 99 G HA2 -0.093 3.864 3.960 -0.006 0.000 0.260 99 G HA3 -0.093 3.864 3.960 -0.006 0.000 0.260 99 G C 0.800 174.930 174.900 -1.283 0.000 1.025 99 G CA 0.463 45.185 45.100 -0.628 0.000 0.769 99 G HN 1.497 nan 8.290 nan 0.000 0.507 100 G N -0.859 107.362 108.800 -0.964 0.000 3.695 100 G HA2 0.449 4.406 3.960 -0.006 0.000 0.277 100 G HA3 0.449 4.406 3.960 -0.006 0.000 0.277 100 G C 0.399 174.967 174.900 -0.552 0.000 1.001 100 G CA 0.795 45.252 45.100 -1.072 0.000 0.837 100 G HN 0.688 nan 8.290 nan 0.000 0.492 101 S N 1.169 116.673 115.700 -0.327 0.000 2.481 101 S HA 0.169 4.635 4.470 -0.006 0.000 0.282 101 S C -0.281 174.483 174.600 0.273 0.000 1.243 101 S CA -0.196 57.987 58.200 -0.029 0.000 1.078 101 S CB 0.484 63.636 63.200 -0.079 0.000 0.916 101 S HN 0.517 nan 8.310 nan 0.000 0.495 102 H N 2.121 121.241 119.070 0.082 0.000 2.580 102 H HA 0.408 4.960 4.556 -0.007 0.000 0.322 102 H C -1.209 174.109 175.328 -0.016 0.000 1.082 102 H CA -0.451 55.718 56.048 0.203 0.000 1.383 102 H CB 0.382 30.276 29.762 0.221 0.000 1.450 102 H HN 0.597 nan 8.280 nan 0.000 0.505 103 W N 3.729 124.806 121.300 -0.371 0.000 2.606 103 W HA 0.497 5.154 4.660 -0.006 0.000 0.332 103 W C -0.418 175.906 176.519 -0.325 0.000 1.052 103 W CA -0.477 56.734 57.345 -0.223 0.000 1.223 103 W CB 1.686 31.111 29.460 -0.059 0.000 1.383 103 W HN 0.759 nan 8.180 nan 0.000 0.524 104 S N 1.681 117.530 115.700 0.248 0.000 2.651 104 S HA 0.795 5.262 4.470 -0.006 0.000 0.279 104 S C -1.866 173.011 174.600 0.462 0.000 1.148 104 S CA -0.965 57.430 58.200 0.325 0.000 0.837 104 S CB 1.716 65.180 63.200 0.440 0.000 1.138 104 S HN 0.457 nan 8.310 nan 0.000 0.478 105 L N 1.400 122.922 121.223 0.498 0.000 2.313 105 L HA 0.794 5.131 4.340 -0.006 0.000 0.283 105 L C -1.424 175.866 176.870 0.700 0.000 1.013 105 L CA -0.784 54.406 54.840 0.583 0.000 0.816 105 L CB 1.417 43.787 42.059 0.519 0.000 1.236 105 L HN 0.827 nan 8.230 nan 0.000 0.419 106 L N 5.985 127.594 121.223 0.643 0.000 2.322 106 L HA 0.734 5.071 4.340 -0.006 0.000 0.281 106 L C -1.199 175.993 176.870 0.536 0.000 1.014 106 L CA -0.256 54.935 54.840 0.586 0.000 0.815 106 L CB 1.862 44.215 42.059 0.491 0.000 1.247 106 L HN 0.419 nan 8.230 nan 0.000 0.421 107 V N 5.291 125.497 119.914 0.487 0.000 2.487 107 V HA 0.323 4.440 4.120 -0.006 0.000 0.298 107 V C -1.104 175.133 176.094 0.237 0.000 1.028 107 V CA -0.698 61.753 62.300 0.252 0.000 0.860 107 V CB 1.361 33.337 31.823 0.255 0.000 0.991 107 V HN 0.635 nan 8.190 nan 0.000 0.427 108 Y N 5.802 126.044 120.300 -0.097 0.000 2.326 108 Y HA 0.679 5.226 4.550 -0.006 0.000 0.337 108 Y C -0.624 175.103 175.900 -0.288 0.000 1.023 108 Y CA -0.974 56.922 58.100 -0.340 0.000 1.143 108 Y CB 1.201 39.374 38.460 -0.478 0.000 1.183 108 Y HN 0.528 nan 8.280 nan 0.000 0.485 109 L N 7.272 127.925 121.223 -0.949 0.000 2.319 109 L HA 0.311 4.648 4.340 -0.006 0.000 0.281 109 L C 1.150 177.360 176.870 -1.100 0.000 1.005 109 L CA -0.388 53.959 54.840 -0.821 0.000 0.828 109 L CB 1.868 43.665 42.059 -0.436 0.000 1.227 109 L HN 0.758 nan 8.230 nan 0.000 0.415 110 Q N 1.266 120.564 119.800 -0.837 0.000 2.084 110 Q HA -0.201 4.136 4.340 -0.006 0.000 0.202 110 Q C 0.710 176.525 176.000 -0.308 0.000 0.978 110 Q CA 1.871 57.376 55.803 -0.496 0.000 0.844 110 Q CB 0.366 28.992 28.738 -0.187 0.000 0.898 110 Q HN 0.708 nan 8.270 nan 0.000 0.426 111 D N -0.151 120.076 120.400 -0.287 0.000 2.269 111 D HA -0.074 4.563 4.640 -0.006 0.000 0.208 111 D C 0.882 177.091 176.300 -0.152 0.000 0.963 111 D CA 1.058 54.944 54.000 -0.190 0.000 0.864 111 D CB 0.187 40.869 40.800 -0.197 0.000 0.936 111 D HN 0.248 nan 8.370 nan 0.000 0.505 112 K N -0.310 119.981 120.400 -0.180 0.000 2.374 112 K HA 0.079 4.395 4.320 -0.006 0.000 0.202 112 K C 0.190 176.735 176.600 -0.092 0.000 1.040 112 K CA -0.223 56.013 56.287 -0.085 0.000 1.085 112 K CB 0.547 33.058 32.500 0.018 0.000 0.873 112 K HN -0.185 nan 8.250 nan 0.000 0.539 113 N N 1.848 120.439 118.700 -0.181 0.000 2.714 113 N HA -0.161 4.576 4.740 -0.006 0.000 0.252 113 N C -1.643 173.849 175.510 -0.030 0.000 1.014 113 N CA 0.727 53.730 53.050 -0.077 0.000 0.735 113 N CB -1.004 37.502 38.487 0.031 0.000 0.924 113 N HN 0.103 nan 8.380 nan 0.000 0.540 114 S N -0.187 115.388 115.700 -0.209 0.000 2.588 114 S HA 0.667 5.134 4.470 -0.006 0.000 0.275 114 S C -0.713 173.640 174.600 -0.412 0.000 1.130 114 S CA -0.675 57.377 58.200 -0.247 0.000 0.855 114 S CB 1.242 64.169 63.200 -0.455 0.000 1.116 114 S HN 0.182 nan 8.310 nan 0.000 0.472 115 F N 1.395 121.175 119.950 -0.284 0.000 2.422 115 F HA 0.649 5.173 4.527 -0.005 0.000 0.333 115 F C -0.535 174.824 175.800 -0.734 0.000 1.095 115 F CA -0.568 57.310 58.000 -0.202 0.000 1.038 115 F CB 0.918 39.931 39.000 0.022 0.000 1.156 115 F HN 0.398 nan 8.300 nan 0.000 0.483 116 F N 1.488 121.458 119.950 0.033 0.000 2.507 116 F HA 0.310 4.834 4.527 -0.006 0.000 0.325 116 F C -0.155 175.612 175.800 -0.055 0.000 1.116 116 F CA -0.806 57.125 58.000 -0.116 0.000 0.930 116 F CB 1.376 40.367 39.000 -0.016 0.000 1.146 116 F HN 0.434 nan 8.300 nan 0.000 0.447 117 H N 3.685 122.590 119.070 -0.275 0.000 2.511 117 H HA 0.346 4.899 4.556 -0.006 0.000 0.328 117 H C -1.653 173.602 175.328 -0.122 0.000 1.044 117 H CA -0.733 55.256 56.048 -0.099 0.000 1.212 117 H CB 0.986 30.646 29.762 -0.170 0.000 1.428 117 H HN 0.649 nan 8.280 nan 0.000 0.483 118 Y N 3.983 124.256 120.300 -0.046 0.000 2.491 118 Y HA 0.120 4.666 4.550 -0.006 0.000 0.334 118 Y C -0.050 175.748 175.900 -0.170 0.000 0.969 118 Y CA -0.738 57.331 58.100 -0.052 0.000 1.241 118 Y CB 0.898 39.429 38.460 0.118 0.000 1.105 118 Y HN 0.595 nan 8.280 nan 0.000 0.503 119 D N 1.555 121.858 120.400 -0.163 0.000 2.425 119 D HA 0.086 4.722 4.640 -0.006 0.000 0.240 119 D C 0.653 177.019 176.300 0.110 0.000 1.080 119 D CA -0.233 53.746 54.000 -0.035 0.000 0.836 119 D CB 1.490 42.222 40.800 -0.112 0.000 1.125 119 D HN 0.491 nan 8.370 nan 0.000 0.525 120 S N 2.943 118.744 115.700 0.168 0.000 2.727 120 S HA -0.046 4.420 4.470 -0.006 0.000 0.226 120 S C 0.630 175.245 174.600 0.025 0.000 0.963 120 S CA 0.385 58.569 58.200 -0.027 0.000 0.950 120 S CB -0.157 62.909 63.200 -0.223 0.000 0.779 120 S HN 0.557 nan 8.310 nan 0.000 0.532 121 H N 1.025 120.123 119.070 0.047 0.000 2.959 121 H HA 0.438 4.990 4.556 -0.006 0.000 0.296 121 H C 0.257 175.578 175.328 -0.012 0.000 1.421 121 H CA -0.503 55.532 56.048 -0.022 0.000 1.206 121 H CB 1.254 30.944 29.762 -0.121 0.000 1.891 121 H HN 0.119 nan 8.280 nan 0.000 0.573 122 S N 1.115 116.960 115.700 0.242 0.000 3.170 122 S HA -0.097 4.370 4.470 -0.006 0.000 0.251 122 S C 0.256 174.803 174.600 -0.088 0.000 1.036 122 S CA 0.894 59.073 58.200 -0.035 0.000 1.181 122 S CB -1.068 62.005 63.200 -0.212 0.000 0.922 122 S HN 0.663 nan 8.310 nan 0.000 0.514 123 R N -0.669 119.839 120.500 0.013 0.000 3.875 123 R HA -0.201 4.135 4.340 -0.006 0.000 0.321 123 R C 1.416 177.767 176.300 0.086 0.000 1.196 123 R CA 0.873 57.034 56.100 0.101 0.000 0.868 123 R CB -2.975 27.390 30.300 0.108 0.000 1.333 123 R HN 0.856 nan 8.270 nan 0.000 0.522 124 S N -0.582 115.110 115.700 -0.014 0.000 2.419 124 S HA -0.141 4.326 4.470 -0.006 0.000 0.235 124 S C 1.394 176.087 174.600 0.154 0.000 1.019 124 S CA 1.371 59.562 58.200 -0.016 0.000 0.982 124 S CB -0.047 63.047 63.200 -0.176 0.000 0.789 124 S HN 0.376 nan 8.310 nan 0.000 0.490 125 N N 1.009 119.916 118.700 0.346 0.000 2.398 125 N HA 0.286 5.023 4.740 -0.006 0.000 0.188 125 N C 1.289 176.942 175.510 0.239 0.000 1.122 125 N CA 0.440 53.746 53.050 0.427 0.000 0.866 125 N CB -0.273 38.547 38.487 0.556 0.000 0.970 125 N HN 0.418 nan 8.380 nan 0.000 0.462 126 S N -0.440 115.381 115.700 0.202 0.000 2.383 126 S HA -0.090 4.377 4.470 -0.006 0.000 0.229 126 S C 2.075 176.566 174.600 -0.182 0.000 1.030 126 S CA 0.844 59.083 58.200 0.064 0.000 1.002 126 S CB -0.132 63.151 63.200 0.138 0.000 0.829 126 S HN 0.119 nan 8.310 nan 0.000 0.467 127 V N 2.121 121.886 119.914 -0.248 0.000 2.295 127 V HA -0.208 3.908 4.120 -0.006 0.000 0.246 127 V C 2.255 178.122 176.094 -0.377 0.000 1.049 127 V CA 1.746 63.821 62.300 -0.374 0.000 1.024 127 V CB -0.842 30.704 31.823 -0.461 0.000 0.648 127 V HN 0.573 nan 8.190 nan 0.000 0.447 128 H N 0.347 119.360 119.070 -0.094 0.000 2.357 128 H HA 0.023 4.575 4.556 -0.005 0.000 0.301 128 H C 2.415 177.681 175.328 -0.105 0.000 1.082 128 H CA 1.619 57.616 56.048 -0.085 0.000 1.342 128 H CB -0.552 29.184 29.762 -0.044 0.000 1.389 128 H HN 0.470 nan 8.280 nan 0.000 0.511 129 A N 1.749 124.542 122.820 -0.045 0.000 1.933 129 A HA -0.163 4.154 4.320 -0.006 0.000 0.218 129 A C 2.363 179.869 177.584 -0.130 0.000 1.175 129 A CA 1.466 53.455 52.037 -0.079 0.000 0.628 129 A CB -0.266 18.480 19.000 -0.422 0.000 0.814 129 A HN 0.312 nan 8.150 nan 0.000 0.444 130 K N -0.890 119.252 120.400 -0.431 0.000 2.057 130 K HA -0.174 4.143 4.320 -0.006 0.000 0.206 130 K C 2.354 178.723 176.600 -0.384 0.000 1.050 130 K CA 1.457 57.333 56.287 -0.686 0.000 0.935 130 K CB -0.161 31.827 32.500 -0.854 0.000 0.715 130 K HN 0.609 nan 8.250 nan 0.000 0.439 131 Q N 1.148 120.793 119.800 -0.259 0.000 2.077 131 Q HA -0.187 4.150 4.340 -0.006 0.000 0.206 131 Q C 1.915 177.832 176.000 -0.138 0.000 0.989 131 Q CA 1.905 57.607 55.803 -0.169 0.000 0.853 131 Q CB -0.083 28.591 28.738 -0.107 0.000 0.907 131 Q HN 0.070 nan 8.270 nan 0.000 0.418 132 V N 0.563 120.416 119.914 -0.101 0.000 2.323 132 V HA -0.217 3.900 4.120 -0.006 0.000 0.244 132 V C 2.324 178.346 176.094 -0.120 0.000 1.041 132 V CA 1.608 63.878 62.300 -0.051 0.000 1.025 132 V CB -1.168 30.679 31.823 0.039 0.000 0.656 132 V HN 0.571 nan 8.190 nan 0.000 0.451 133 A N -0.282 122.378 122.820 -0.267 0.000 1.883 133 A HA -0.296 4.021 4.320 -0.006 0.000 0.217 133 A C 2.149 179.377 177.584 -0.594 0.000 1.186 133 A CA 2.170 53.750 52.037 -0.761 0.000 0.624 133 A CB -0.561 17.901 19.000 -0.896 0.000 0.822 133 A HN 0.628 nan 8.150 nan 0.000 0.444 134 E N -0.359 119.631 120.200 -0.351 0.000 2.070 134 E HA -0.242 4.105 4.350 -0.006 0.000 0.197 134 E C 2.140 178.683 176.600 -0.095 0.000 1.004 134 E CA 1.700 57.980 56.400 -0.200 0.000 0.805 134 E CB -0.179 29.420 29.700 -0.169 0.000 0.744 134 E HN 0.614 nan 8.360 nan 0.000 0.451 135 K N 0.433 120.787 120.400 -0.076 0.000 2.057 135 K HA -0.138 4.179 4.320 -0.006 0.000 0.207 135 K C 2.191 178.839 176.600 0.080 0.000 1.049 135 K CA 1.018 57.303 56.287 -0.004 0.000 0.931 135 K CB -0.132 32.355 32.500 -0.022 0.000 0.714 135 K HN 0.079 nan 8.250 nan 0.000 0.440 136 L N 0.808 122.084 121.223 0.089 0.000 2.083 136 L HA -0.181 4.155 4.340 -0.006 0.000 0.209 136 L C 2.597 179.613 176.870 0.244 0.000 1.083 136 L CA 1.184 56.158 54.840 0.223 0.000 0.752 136 L CB -0.318 41.934 42.059 0.321 0.000 0.899 136 L HN 0.295 nan 8.230 nan 0.000 0.433 137 E N 0.463 120.779 120.200 0.193 0.000 2.047 137 E HA -0.250 4.097 4.350 -0.006 0.000 0.191 137 E C 2.253 178.912 176.600 0.098 0.000 0.987 137 E CA 1.135 57.643 56.400 0.180 0.000 0.799 137 E CB -0.005 29.789 29.700 0.157 0.000 0.752 137 E HN 0.428 nan 8.360 nan 0.000 0.449 138 A N 1.189 124.058 122.820 0.082 0.000 1.869 138 A HA -0.260 4.057 4.320 -0.006 0.000 0.218 138 A C 2.096 179.745 177.584 0.108 0.000 1.203 138 A CA 1.902 53.986 52.037 0.077 0.000 0.638 138 A CB -1.285 17.757 19.000 0.071 0.000 0.831 138 A HN 0.565 nan 8.150 nan 0.000 0.450 139 F N 0.363 120.326 119.950 0.021 0.000 2.069 139 F HA -0.141 4.383 4.527 -0.005 0.000 0.298 139 F C 1.878 177.684 175.800 0.010 0.000 1.113 139 F CA 1.950 59.966 58.000 0.027 0.000 1.214 139 F CB -0.184 38.844 39.000 0.047 0.000 0.978 139 F HN 0.138 nan 8.300 nan 0.000 0.474 140 L N 0.242 121.384 121.223 -0.136 0.000 2.456 140 L HA 0.100 4.437 4.340 -0.006 0.000 0.224 140 L C 1.496 178.251 176.870 -0.192 0.000 1.148 140 L CA 0.449 55.133 54.840 -0.259 0.000 0.825 140 L CB -1.460 40.495 42.059 -0.173 0.000 0.937 140 L HN 0.584 nan 8.230 nan 0.000 0.450 141 G N -0.401 108.325 108.800 -0.123 0.000 2.542 141 G HA2 0.030 3.986 3.960 -0.006 0.000 0.235 141 G HA3 0.030 3.986 3.960 -0.006 0.000 0.235 141 G C 0.091 174.978 174.900 -0.021 0.000 1.286 141 G CA 0.563 45.621 45.100 -0.069 0.000 0.904 141 G HN 0.781 nan 8.290 nan 0.000 0.577 148 A N 4.816 127.740 122.820 0.174 0.000 2.343 148 A HA 0.639 4.956 4.320 -0.006 0.000 0.305 148 A C -1.102 176.597 177.584 0.191 0.000 1.308 148 A CA -0.060 52.047 52.037 0.118 0.000 0.949 148 A CB -0.332 18.690 19.000 0.035 0.000 1.148 148 A HN 0.701 nan 8.150 nan 0.000 0.545 149 F N 3.845 123.782 119.950 -0.021 0.000 2.496 149 F HA 0.543 5.067 4.527 -0.006 0.000 0.341 149 F C -0.939 174.814 175.800 -0.078 0.000 1.134 149 F CA -0.602 57.378 58.000 -0.033 0.000 0.968 149 F CB 1.677 40.645 39.000 -0.054 0.000 1.205 149 F HN 0.256 nan 8.300 nan 0.000 0.436 150 V N 4.941 124.542 119.914 -0.521 0.000 2.384 150 V HA 0.272 4.389 4.120 -0.006 0.000 0.287 150 V C -0.431 175.475 176.094 -0.314 0.000 1.020 150 V CA -0.768 61.342 62.300 -0.317 0.000 0.850 150 V CB 1.397 33.028 31.823 -0.319 0.000 0.987 150 V HN 0.623 nan 8.190 nan 0.000 0.436 151 E N 4.204 124.343 120.200 -0.102 0.000 2.070 151 E HA 0.198 4.544 4.350 -0.006 0.000 0.282 151 E C -0.041 176.507 176.600 -0.087 0.000 1.104 151 E CA -0.080 56.296 56.400 -0.040 0.000 0.876 151 E CB 0.379 30.145 29.700 0.110 0.000 1.055 151 E HN 0.528 nan 8.360 nan 0.000 0.401 152 E N 3.196 123.260 120.200 -0.225 0.000 2.331 152 E HA 0.064 4.410 4.350 -0.006 0.000 0.272 152 E C -0.360 176.148 176.600 -0.154 0.000 1.036 152 E CA -0.328 55.907 56.400 -0.276 0.000 0.864 152 E CB 0.943 30.179 29.700 -0.774 0.000 1.035 152 E HN 0.369 nan 8.360 nan 0.000 0.408 153 K N 1.748 122.110 120.400 -0.062 0.000 2.294 153 K HA 0.228 4.545 4.320 -0.006 0.000 0.288 153 K C -0.837 175.781 176.600 0.029 0.000 1.072 153 K CA -0.061 56.221 56.287 -0.009 0.000 0.960 153 K CB 0.032 32.538 32.500 0.009 0.000 1.043 153 K HN 0.445 nan 8.250 nan 0.000 0.455 154 A N 5.778 128.621 122.820 0.038 0.000 2.340 154 A HA 0.524 4.841 4.320 -0.006 0.000 0.331 154 A C -2.508 175.117 177.584 0.068 0.000 1.140 154 A CA -1.917 50.195 52.037 0.125 0.000 0.801 154 A CB 0.755 19.841 19.000 0.143 0.000 1.234 154 A HN 0.524 nan 8.150 nan 0.000 0.469 155 P HA 0.138 nan 4.420 nan 0.000 0.259 155 P C -0.418 176.767 177.300 -0.192 0.000 1.163 155 P CA 0.759 63.886 63.100 0.046 0.000 0.760 155 P CB 0.444 32.286 31.700 0.237 0.000 0.762 156 A N 4.108 126.819 122.820 -0.182 0.000 2.260 156 A HA 0.268 4.585 4.320 -0.006 0.000 0.312 156 A C 0.485 177.838 177.584 -0.385 0.000 1.321 156 A CA -0.594 51.286 52.037 -0.261 0.000 0.928 156 A CB -0.150 18.777 19.000 -0.121 0.000 1.158 156 A HN 0.618 nan 8.150 nan 0.000 0.542 157 Q N 1.923 121.337 119.800 -0.643 0.000 2.315 157 Q HA 0.073 4.410 4.340 -0.006 0.000 0.289 157 Q C -0.319 175.536 176.000 -0.243 0.000 1.044 157 Q CA 0.291 55.820 55.803 -0.458 0.000 0.920 157 Q CB 0.488 28.994 28.738 -0.385 0.000 1.214 157 Q HN 0.611 nan 8.270 nan 0.000 0.392 158 Q N 1.708 121.429 119.800 -0.131 0.000 2.220 158 Q HA 0.144 4.480 4.340 -0.006 0.000 0.205 158 Q C -1.122 174.771 176.000 -0.179 0.000 0.865 158 Q CA 0.240 55.968 55.803 -0.126 0.000 0.960 158 Q CB 0.441 29.148 28.738 -0.052 0.000 1.097 158 Q HN 0.864 nan 8.270 nan 0.000 0.493 159 N N -3.569 114.957 118.700 -0.291 0.000 2.934 159 N HA 0.148 4.885 4.740 -0.006 0.000 0.253 159 N C 0.028 175.272 175.510 -0.443 0.000 1.466 159 N CA -0.215 52.594 53.050 -0.402 0.000 0.858 159 N CB 0.412 38.459 38.487 -0.732 0.000 1.459 159 N HN -0.154 nan 8.380 nan 0.000 0.532 160 S N -1.510 113.997 115.700 -0.322 0.000 2.607 160 S HA -0.044 4.423 4.470 -0.006 0.000 0.224 160 S C 0.436 174.481 174.600 -0.924 0.000 0.969 160 S CA 0.754 58.833 58.200 -0.202 0.000 0.927 160 S CB -0.978 62.377 63.200 0.257 0.000 0.772 160 S HN 0.738 nan 8.310 nan 0.000 0.533 161 Y N -2.088 117.677 120.300 -0.892 0.000 2.499 161 Y HA 0.561 5.108 4.550 -0.006 0.000 0.253 161 Y C 0.752 176.244 175.900 -0.680 0.000 1.105 161 Y CA -0.703 56.514 58.100 -1.472 0.000 1.240 161 Y CB -0.084 37.776 38.460 -0.999 0.000 1.289 161 Y HN 0.071 nan 8.280 nan 0.000 0.534 162 D N 0.958 121.077 120.400 -0.468 0.000 2.339 162 D HA 0.004 4.641 4.640 -0.006 0.000 0.217 162 D C 1.882 178.251 176.300 0.115 0.000 1.050 162 D CA 0.824 54.759 54.000 -0.109 0.000 0.856 162 D CB -0.052 40.694 40.800 -0.091 0.000 0.922 162 D HN 0.596 nan 8.370 nan 0.000 0.518 163 C N -0.850 118.507 119.300 0.096 0.000 2.413 163 C HA -0.021 4.435 4.460 -0.006 0.000 0.277 163 C C 2.669 177.793 174.990 0.222 0.000 1.265 163 C CA 0.859 60.024 59.018 0.245 0.000 1.752 163 C CB -1.271 26.634 27.740 0.274 0.000 1.998 163 C HN 0.276 nan 8.230 nan 0.000 0.489 164 G N 0.393 109.258 108.800 0.108 0.000 2.422 164 G HA2 -0.048 3.908 3.960 -0.006 0.000 0.218 164 G HA3 -0.048 3.908 3.960 -0.006 0.000 0.218 164 G C 1.587 176.400 174.900 -0.145 0.000 1.140 164 G CA 0.997 46.001 45.100 -0.161 0.000 0.775 164 G HN 0.442 nan 8.290 nan 0.000 0.545 165 M N -0.299 119.247 119.600 -0.089 0.000 2.175 165 M HA 0.066 4.542 4.480 -0.006 0.000 0.264 165 M C 2.276 178.507 176.300 -0.114 0.000 1.063 165 M CA 0.761 55.972 55.300 -0.149 0.000 1.119 165 M CB -1.089 31.402 32.600 -0.180 0.000 1.377 165 M HN 0.342 nan 8.290 nan 0.000 0.415 166 Y N -0.138 120.174 120.300 0.020 0.000 2.224 166 Y HA -0.163 4.383 4.550 -0.006 0.000 0.289 166 Y C 2.554 178.507 175.900 0.087 0.000 1.146 166 Y CA 1.100 59.240 58.100 0.068 0.000 1.182 166 Y CB -0.951 37.557 38.460 0.081 0.000 0.983 166 Y HN -0.065 nan 8.280 nan 0.000 0.524 167 V N 0.123 120.170 119.914 0.221 0.000 2.287 167 V HA -0.323 3.793 4.120 -0.006 0.000 0.248 167 V C 2.153 178.376 176.094 0.216 0.000 1.053 167 V CA 1.983 64.413 62.300 0.216 0.000 1.027 167 V CB -0.626 31.295 31.823 0.164 0.000 0.646 167 V HN 0.382 nan 8.190 nan 0.000 0.447 168 I N -0.820 119.817 120.570 0.111 0.000 2.202 168 I HA -0.241 3.926 4.170 -0.006 0.000 0.242 168 I C 2.496 178.787 176.117 0.291 0.000 1.091 168 I CA 1.498 62.911 61.300 0.189 0.000 1.368 168 I CB -0.397 37.490 38.000 -0.187 0.000 1.058 168 I HN 0.348 nan 8.210 nan 0.000 0.410 169 C N 0.413 119.814 119.300 0.168 0.000 2.450 169 C HA -0.084 4.373 4.460 -0.006 0.000 0.279 169 C C 2.477 177.533 174.990 0.109 0.000 1.335 169 C CA 0.771 59.906 59.018 0.196 0.000 1.749 169 C CB -1.653 26.177 27.740 0.150 0.000 1.963 169 C HN 0.527 nan 8.230 nan 0.000 0.501 170 N N 0.604 119.346 118.700 0.070 0.000 2.069 170 N HA -0.148 4.589 4.740 -0.006 0.000 0.191 170 N C 1.651 177.044 175.510 -0.195 0.000 1.031 170 N CA 1.938 54.947 53.050 -0.069 0.000 0.852 170 N CB -0.209 38.225 38.487 -0.087 0.000 1.018 170 N HN 0.466 nan 8.380 nan 0.000 0.423 171 T N 0.637 115.084 114.554 -0.179 0.000 2.652 171 T HA -0.225 4.122 4.350 -0.006 0.000 0.267 171 T C 1.681 175.932 174.700 -0.748 0.000 1.039 171 T CA 1.229 62.968 62.100 -0.603 0.000 1.153 171 T CB -0.374 68.190 68.868 -0.506 0.000 0.863 171 T HN 0.348 nan 8.240 nan 0.000 0.428 172 E N 0.888 120.774 120.200 -0.524 0.000 2.058 172 E HA -0.176 4.171 4.350 -0.006 0.000 0.194 172 E C 2.421 178.912 176.600 -0.182 0.000 0.997 172 E CA 1.198 57.396 56.400 -0.336 0.000 0.801 172 E CB -0.235 29.564 29.700 0.164 0.000 0.746 172 E HN 0.475 nan 8.360 nan 0.000 0.450 173 A N 0.826 123.563 122.820 -0.138 0.000 1.930 173 A HA -0.117 4.200 4.320 -0.006 0.000 0.217 173 A C 2.204 179.587 177.584 -0.336 0.000 1.175 173 A CA 0.982 52.929 52.037 -0.150 0.000 0.627 173 A CB -0.509 18.424 19.000 -0.111 0.000 0.815 173 A HN 0.302 nan 8.150 nan 0.000 0.443 174 L N -1.096 119.845 121.223 -0.470 0.000 2.109 174 L HA -0.196 4.140 4.340 -0.006 0.000 0.207 174 L C 2.656 178.873 176.870 -1.088 0.000 1.086 174 L CA 0.962 55.301 54.840 -0.835 0.000 0.760 174 L CB -0.550 41.162 42.059 -0.579 0.000 0.910 174 L HN 0.469 nan 8.230 nan 0.000 0.437 175 C N -0.565 118.336 119.300 -0.665 0.000 2.413 175 C HA -0.160 4.297 4.460 -0.006 0.000 0.276 175 C C 2.903 177.663 174.990 -0.382 0.000 1.248 175 C CA 0.509 59.152 59.018 -0.626 0.000 1.742 175 C CB -0.728 26.271 27.740 -1.235 0.000 2.017 175 C HN 0.532 nan 8.230 nan 0.000 0.481 176 Q N 0.876 120.559 119.800 -0.195 0.000 2.061 176 Q HA -0.146 4.191 4.340 -0.006 0.000 0.204 176 Q C 1.899 177.832 176.000 -0.111 0.000 0.984 176 Q CA 1.459 57.266 55.803 0.007 0.000 0.846 176 Q CB -0.649 28.108 28.738 0.032 0.000 0.902 176 Q HN 0.681 nan 8.270 nan 0.000 0.421 177 N N 0.177 118.694 118.700 -0.305 0.000 2.120 177 N HA -0.099 4.638 4.740 -0.006 0.000 0.188 177 N C 1.628 177.024 175.510 -0.189 0.000 1.024 177 N CA 0.991 53.871 53.050 -0.284 0.000 0.852 177 N CB -0.377 37.863 38.487 -0.411 0.000 1.003 177 N HN 0.162 nan 8.380 nan 0.000 0.424 178 F N -0.356 119.358 119.950 -0.392 0.000 2.113 178 F HA 0.030 4.554 4.527 -0.006 0.000 0.297 178 F C 1.579 177.028 175.800 -0.585 0.000 1.103 178 F CA 0.637 58.239 58.000 -0.663 0.000 1.248 178 F CB -0.800 37.502 39.000 -1.164 0.000 0.999 178 F HN -0.032 nan 8.300 nan 0.000 0.475 179 F N -1.247 118.784 119.950 0.135 0.000 2.724 179 F HA 0.258 4.782 4.527 -0.006 0.000 0.306 179 F C 1.581 177.447 175.800 0.110 0.000 1.100 179 F CA -0.034 58.032 58.000 0.110 0.000 1.255 179 F CB -0.168 38.917 39.000 0.141 0.000 1.072 179 F HN -0.274 nan 8.300 nan 0.000 0.589 180 R N 0.240 120.875 120.500 0.225 0.000 2.472 180 R HA 0.197 4.534 4.340 -0.006 0.000 0.279 180 R C 0.129 176.483 176.300 0.090 0.000 0.953 180 R CA -0.034 56.169 56.100 0.172 0.000 1.088 180 R CB -0.377 30.033 30.300 0.183 0.000 1.197 180 R HN 0.170 nan 8.270 nan 0.000 0.536 181 Q N 0.026 119.864 119.800 0.064 0.000 2.468 181 Q HA -0.189 4.148 4.340 -0.006 0.000 0.256 181 Q C -0.261 175.744 176.000 0.008 0.000 0.984 181 Q CA 0.946 56.766 55.803 0.029 0.000 1.110 181 Q CB -1.406 27.352 28.738 0.032 0.000 1.527 181 Q HN 0.213 nan 8.270 nan 0.000 0.535 182 Q N -0.275 119.523 119.800 -0.004 0.000 2.443 182 Q HA 0.341 4.678 4.340 -0.006 0.000 0.232 182 Q C 1.050 177.023 176.000 -0.045 0.000 1.026 182 Q CA 1.108 56.897 55.803 -0.023 0.000 0.924 182 Q CB 0.486 29.207 28.738 -0.027 0.000 1.256 182 Q HN 0.406 nan 8.270 nan 0.000 0.519 183 T N -2.715 111.812 114.554 -0.044 0.000 3.487 183 T HA 0.230 4.577 4.350 -0.006 0.000 0.287 183 T C -0.108 174.558 174.700 -0.056 0.000 1.004 183 T CA -0.623 61.449 62.100 -0.047 0.000 0.977 183 T CB 0.352 69.202 68.868 -0.030 0.000 1.180 183 T HN 0.179 nan 8.240 nan 0.000 0.490 184 E N 2.077 122.232 120.200 -0.075 0.000 2.338 184 E HA 0.258 4.605 4.350 -0.006 0.000 0.272 184 E C -0.109 176.440 176.600 -0.086 0.000 1.029 184 E CA -0.095 56.255 56.400 -0.083 0.000 0.872 184 E CB 1.578 31.218 29.700 -0.099 0.000 1.015 184 E HN 0.393 nan 8.360 nan 0.000 0.417 185 S N 3.757 119.413 115.700 -0.072 0.000 2.474 185 S HA 0.139 4.606 4.470 -0.006 0.000 0.276 185 S C 1.467 176.029 174.600 -0.063 0.000 1.227 185 S CA -0.610 57.557 58.200 -0.055 0.000 1.050 185 S CB 0.181 63.359 63.200 -0.038 0.000 0.939 185 S HN 0.500 nan 8.310 nan 0.000 0.490 186 L N 4.920 126.118 121.223 -0.041 0.000 2.042 186 L HA -0.135 4.202 4.340 -0.006 0.000 0.210 186 L C 2.216 179.089 176.870 0.004 0.000 1.076 186 L CA 1.339 56.164 54.840 -0.025 0.000 0.749 186 L CB -0.468 41.607 42.059 0.026 0.000 0.893 186 L HN 0.706 nan 8.230 nan 0.000 0.432 187 L N -0.389 120.848 121.223 0.023 0.000 2.131 187 L HA -0.209 4.127 4.340 -0.006 0.000 0.210 187 L C 2.770 179.641 176.870 0.002 0.000 1.092 187 L CA 1.081 55.939 54.840 0.030 0.000 0.759 187 L CB -0.503 41.573 42.059 0.029 0.000 0.903 187 L HN 0.445 nan 8.230 nan 0.000 0.435 188 Q N 0.398 120.182 119.800 -0.028 0.000 2.212 188 Q HA -0.171 4.166 4.340 -0.006 0.000 0.199 188 Q C 2.127 178.072 176.000 -0.092 0.000 0.950 188 Q CA 1.367 57.143 55.803 -0.045 0.000 0.863 188 Q CB 0.010 28.722 28.738 -0.044 0.000 0.944 188 Q HN 0.451 nan 8.270 nan 0.000 0.465 189 L N 0.409 121.538 121.223 -0.158 0.000 2.127 189 L HA 0.162 4.499 4.340 -0.006 0.000 0.203 189 L C 1.054 177.661 176.870 -0.438 0.000 1.080 189 L CA 0.861 55.494 54.840 -0.345 0.000 0.768 189 L CB 0.001 41.806 42.059 -0.422 0.000 0.924 189 L HN 0.123 nan 8.230 nan 0.000 0.444 190 L N 1.919 123.024 121.223 -0.195 0.000 2.423 190 L HA 0.183 4.520 4.340 -0.006 0.000 0.249 190 L C 0.196 177.153 176.870 0.144 0.000 1.276 190 L CA -0.326 54.514 54.840 -0.001 0.000 1.199 190 L CB -0.965 41.179 42.059 0.143 0.000 1.407 190 L HN 0.325 nan 8.230 nan 0.000 0.410 191 T N -2.393 112.223 114.554 0.103 0.000 2.902 191 T HA 0.330 4.677 4.350 -0.006 0.000 0.280 191 T C -1.790 173.009 174.700 0.164 0.000 0.992 191 T CA -1.871 60.311 62.100 0.136 0.000 1.015 191 T CB 1.613 70.533 68.868 0.087 0.000 1.044 191 T HN 0.039 nan 8.240 nan 0.000 0.520 192 P HA -0.033 nan 4.420 nan 0.000 0.215 192 P C 1.718 179.059 177.300 0.069 0.000 1.153 192 P CA 1.499 64.663 63.100 0.106 0.000 0.853 192 P CB -0.353 31.395 31.700 0.080 0.000 0.788 193 A N -1.293 121.575 122.820 0.080 0.000 1.917 193 A HA -0.264 4.053 4.320 -0.006 0.000 0.219 193 A C 2.316 179.951 177.584 0.084 0.000 1.182 193 A CA 1.737 53.818 52.037 0.072 0.000 0.633 193 A CB -1.944 17.099 19.000 0.072 0.000 0.819 193 A HN 0.173 nan 8.150 nan 0.000 0.448 194 Y N 0.485 120.774 120.300 -0.017 0.000 2.163 194 Y HA -0.185 4.361 4.550 -0.006 0.000 0.288 194 Y C 2.143 178.010 175.900 -0.055 0.000 1.136 194 Y CA 1.608 59.692 58.100 -0.027 0.000 1.147 194 Y CB -0.129 38.318 38.460 -0.023 0.000 0.987 194 Y HN 0.235 nan 8.280 nan 0.000 0.509 195 I N -0.225 120.335 120.570 -0.016 0.000 2.208 195 I HA -0.334 3.833 4.170 -0.006 0.000 0.245 195 I C 2.155 178.195 176.117 -0.128 0.000 1.097 195 I CA 2.094 63.286 61.300 -0.180 0.000 1.363 195 I CB -1.668 36.109 38.000 -0.372 0.000 1.051 195 I HN 0.281 nan 8.210 nan 0.000 0.413 196 T N 0.924 115.441 114.554 -0.062 0.000 2.788 196 T HA -0.134 4.213 4.350 -0.006 0.000 0.268 196 T C 1.967 176.635 174.700 -0.053 0.000 1.044 196 T CA 0.992 63.077 62.100 -0.025 0.000 1.139 196 T CB -0.022 68.853 68.868 0.013 0.000 0.867 196 T HN 0.192 nan 8.240 nan 0.000 0.454 197 K N 1.207 121.551 120.400 -0.094 0.000 2.057 197 K HA 0.008 4.325 4.320 -0.006 0.000 0.207 197 K C 2.296 178.804 176.600 -0.154 0.000 1.049 197 K CA 0.932 57.144 56.287 -0.124 0.000 0.931 197 K CB -0.190 32.217 32.500 -0.156 0.000 0.714 197 K HN 0.205 nan 8.250 nan 0.000 0.440 198 K N 0.862 121.130 120.400 -0.219 0.000 2.147 198 K HA -0.080 4.236 4.320 -0.006 0.000 0.205 198 K C 2.157 178.804 176.600 0.078 0.000 1.049 198 K CA 0.862 57.077 56.287 -0.120 0.000 0.936 198 K CB -0.183 32.228 32.500 -0.150 0.000 0.722 198 K HN 0.165 nan 8.250 nan 0.000 0.446 199 R N -0.277 120.235 120.500 0.020 0.000 2.091 199 R HA -0.119 4.218 4.340 -0.006 0.000 0.238 199 R C 2.422 178.751 176.300 0.049 0.000 1.136 199 R CA 1.569 57.698 56.100 0.048 0.000 0.959 199 R CB -0.564 29.740 30.300 0.007 0.000 0.856 199 R HN 0.307 nan 8.270 nan 0.000 0.437 200 G N 0.568 109.365 108.800 -0.006 0.000 2.408 200 G HA2 -0.228 3.729 3.960 -0.006 0.000 0.217 200 G HA3 -0.228 3.729 3.960 -0.006 0.000 0.217 200 G C 1.070 175.934 174.900 -0.059 0.000 1.150 200 G CA 0.373 45.454 45.100 -0.031 0.000 0.776 200 G HN 0.331 nan 8.290 nan 0.000 0.542 201 E N -0.303 119.842 120.200 -0.091 0.000 2.077 201 E HA -0.138 4.208 4.350 -0.006 0.000 0.193 201 E C 2.207 178.641 176.600 -0.277 0.000 0.989 201 E CA 0.798 57.078 56.400 -0.200 0.000 0.800 201 E CB -0.177 29.360 29.700 -0.271 0.000 0.746 201 E HN 0.672 nan 8.360 nan 0.000 0.452 202 W N 1.605 122.812 121.300 -0.154 0.000 2.358 202 W HA -0.105 4.553 4.660 -0.004 0.000 0.303 202 W C 2.303 178.729 176.519 -0.154 0.000 1.208 202 W CA 0.822 58.070 57.345 -0.161 0.000 1.274 202 W CB -0.063 29.319 29.460 -0.130 0.000 1.138 202 W HN -0.047 nan 8.180 nan 0.000 0.515 203 K N -0.018 120.421 120.400 0.064 0.000 2.032 203 K HA -0.206 4.111 4.320 -0.006 0.000 0.209 203 K C 1.472 178.028 176.600 -0.074 0.000 1.048 203 K CA 1.868 58.143 56.287 -0.020 0.000 0.927 203 K CB -0.523 31.962 32.500 -0.025 0.000 0.712 203 K HN 0.057 nan 8.250 nan 0.000 0.441 204 D N 0.948 121.290 120.400 -0.097 0.000 2.117 204 D HA -0.160 4.477 4.640 -0.006 0.000 0.197 204 D C 1.837 178.045 176.300 -0.153 0.000 0.987 204 D CA 0.732 54.661 54.000 -0.119 0.000 0.829 204 D CB -0.314 40.408 40.800 -0.130 0.000 0.961 204 D HN -0.005 nan 8.370 nan 0.000 0.460 205 L N 1.061 122.149 121.223 -0.225 0.000 1.989 205 L HA -0.147 4.189 4.340 -0.006 0.000 0.211 205 L C 2.193 178.943 176.870 -0.200 0.000 1.071 205 L CA 1.450 56.113 54.840 -0.294 0.000 0.749 205 L CB -0.812 40.910 42.059 -0.562 0.000 0.890 205 L HN 0.029 nan 8.230 nan 0.000 0.431 206 I N -0.517 119.953 120.570 -0.167 0.000 2.208 206 I HA -0.354 3.813 4.170 -0.006 0.000 0.245 206 I C 2.577 178.609 176.117 -0.142 0.000 1.097 206 I CA 1.314 62.495 61.300 -0.200 0.000 1.363 206 I CB -0.668 37.175 38.000 -0.262 0.000 1.051 206 I HN 0.396 nan 8.210 nan 0.000 0.413 207 A N 0.286 123.037 122.820 -0.115 0.000 1.883 207 A HA -0.227 4.090 4.320 -0.006 0.000 0.217 207 A C 2.395 179.938 177.584 -0.068 0.000 1.186 207 A CA 2.587 54.573 52.037 -0.085 0.000 0.624 207 A CB -1.170 17.785 19.000 -0.075 0.000 0.822 207 A HN 0.388 nan 8.150 nan 0.000 0.444 208 T N 0.508 115.017 114.554 -0.075 0.000 2.746 208 T HA -0.091 4.256 4.350 -0.006 0.000 0.267 208 T C 1.759 176.445 174.700 -0.023 0.000 1.039 208 T CA 1.499 63.568 62.100 -0.053 0.000 1.142 208 T CB -0.413 68.415 68.868 -0.067 0.000 0.866 208 T HN 0.360 nan 8.240 nan 0.000 0.444 209 L N 0.700 121.911 121.223 -0.019 0.000 2.191 209 L HA -0.035 4.301 4.340 -0.006 0.000 0.212 209 L C 2.734 179.631 176.870 0.044 0.000 1.103 209 L CA 0.889 55.757 54.840 0.048 0.000 0.769 209 L CB -0.486 41.617 42.059 0.074 0.000 0.908 209 L HN 0.228 nan 8.230 nan 0.000 0.438 210 A N 0.277 123.095 122.820 -0.003 0.000 2.208 210 A HA -0.034 4.283 4.320 -0.006 0.000 0.209 210 A C 0.935 178.518 177.584 -0.002 0.000 1.161 210 A CA 0.212 52.245 52.037 -0.006 0.000 0.782 210 A CB -0.374 18.605 19.000 -0.036 0.000 0.816 210 A HN 0.429 nan 8.150 nan 0.000 0.477 211 K N -1.130 119.269 120.400 -0.002 0.000 2.118 211 K HA 0.778 5.095 4.320 -0.006 0.000 0.254 211 K C -0.385 176.217 176.600 0.003 0.000 0.961 211 K CA -0.028 56.256 56.287 -0.004 0.000 0.876 211 K CB 1.252 33.743 32.500 -0.014 0.000 1.077 211 K HN 0.161 nan 8.250 nan 0.000 0.440 212 K N 0.000 120.400 120.400 0.000 0.000 2.780 212 K HA 0.000 4.317 4.320 -0.006 0.000 0.191 212 K CA 0.000 nan 56.287 nan 0.000 0.838 212 K CB 0.000 nan 32.500 nan 0.000 1.064 212 K HN 0.000 nan 8.250 nan 0.000 0.543