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 2aq1_1_F DATA FIRST_RESID 1 DATA SEQUENCE ESQPDPMPDD LHKSSEFTGT MGNMKYLYDD HYVSATKVKS VDKFLAHDLI DATA SEQUENCE YNISDKKLKN YDKVKTELLN EDLAKKYKDE VVDVYGSNYY VNcYFSSKDN DATA SEQUENCE VWWHGKTcMY GGITKHEGNH FDNGNLQNVL VRVYENKRNT ISFEVQTDKK DATA SEQUENCE SVTAQELDIK ARNFLINKKN LYEFNSSPYE TGYIKFIENN GNTFWYDMMP DATA SEQUENCE APGDKFDQSK YLMMYNDNKT VDSKSVKIEV HLTTKNG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.616 176.600 0.026 0.000 1.382 1 E CA 0.000 56.404 56.400 0.006 0.000 0.976 1 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 2 S N 3.390 119.117 115.700 0.045 0.000 2.566 2 S HA 0.259 4.728 4.470 -0.001 0.000 0.324 2 S C -0.567 174.083 174.600 0.083 0.000 1.081 2 S CA -0.663 57.585 58.200 0.079 0.000 1.105 2 S CB 0.728 63.974 63.200 0.077 0.000 0.981 2 S HN 0.388 nan 8.310 nan 0.000 0.464 3 Q N 4.662 124.526 119.800 0.107 0.000 2.314 3 Q HA 0.426 4.765 4.340 -0.001 0.000 0.258 3 Q C -2.370 173.751 176.000 0.201 0.000 0.954 3 Q CA -1.693 54.183 55.803 0.121 0.000 0.890 3 Q CB -0.181 28.591 28.738 0.056 0.000 1.210 3 Q HN 0.286 nan 8.270 nan 0.000 0.410 4 P HA 0.015 nan 4.420 nan 0.000 0.271 4 P C -0.623 176.783 177.300 0.177 0.000 1.218 4 P CA -0.210 62.967 63.100 0.128 0.000 0.780 4 P CB 0.550 32.292 31.700 0.069 0.000 0.901 5 D N 2.806 123.179 120.400 -0.045 0.000 2.474 5 D HA 0.010 4.649 4.640 -0.001 0.000 0.232 5 D C -1.756 174.204 176.300 -0.567 0.000 1.177 5 D CA -0.058 53.696 54.000 -0.411 0.000 0.876 5 D CB -0.447 40.134 40.800 -0.365 0.000 1.208 5 D HN 0.332 nan 8.370 nan 0.000 0.464 6 P HA 0.189 nan 4.420 nan 0.000 0.277 6 P C -0.488 176.482 177.300 -0.550 0.000 1.240 6 P CA -0.359 62.180 63.100 -0.935 0.000 0.798 6 P CB 0.872 31.604 31.700 -1.614 0.000 0.979 7 M N 2.438 121.857 119.600 -0.302 0.000 2.578 7 M HA 0.284 4.763 4.480 -0.001 0.000 0.321 7 M C -1.537 174.684 176.300 -0.131 0.000 1.182 7 M CA -2.370 52.822 55.300 -0.180 0.000 0.965 7 M CB 2.027 34.564 32.600 -0.106 0.000 1.694 7 M HN 0.131 nan 8.290 nan 0.000 0.461 8 P HA -0.223 nan 4.420 nan 0.000 0.217 8 P C 0.118 177.411 177.300 -0.011 0.000 1.158 8 P CA 1.766 64.848 63.100 -0.030 0.000 0.887 8 P CB -0.080 31.617 31.700 -0.004 0.000 0.792 9 D N -0.773 119.624 120.400 -0.006 0.000 2.203 9 D HA -0.180 4.459 4.640 -0.001 0.000 0.199 9 D C 1.231 177.548 176.300 0.028 0.000 0.997 9 D CA 1.247 55.258 54.000 0.019 0.000 0.863 9 D CB -0.717 40.093 40.800 0.017 0.000 0.928 9 D HN 0.327 nan 8.370 nan 0.000 0.458 10 D N -0.091 120.306 120.400 -0.005 0.000 2.363 10 D HA 0.021 4.660 4.640 -0.001 0.000 0.220 10 D C 0.411 176.725 176.300 0.023 0.000 0.994 10 D CA 0.366 54.382 54.000 0.027 0.000 0.890 10 D CB 0.445 41.258 40.800 0.022 0.000 0.906 10 D HN 0.284 nan 8.370 nan 0.000 0.530 11 L N 0.703 121.925 121.223 -0.001 0.000 2.329 11 L HA 0.299 4.638 4.340 -0.001 0.000 0.279 11 L C 0.223 177.147 176.870 0.090 0.000 1.014 11 L CA -0.784 54.056 54.840 -0.000 0.000 0.814 11 L CB 1.709 43.780 42.059 0.020 0.000 1.257 11 L HN -0.105 nan 8.230 nan 0.000 0.424 12 H N 2.255 121.425 119.070 0.167 0.000 2.771 12 H HA 0.197 4.753 4.556 0.000 0.000 0.364 12 H C -0.618 174.793 175.328 0.137 0.000 1.133 12 H CA -0.271 55.867 56.048 0.149 0.000 1.423 12 H CB 0.681 30.537 29.762 0.157 0.000 1.425 12 H HN 0.330 nan 8.280 nan 0.000 0.606 13 K N 1.322 121.879 120.400 0.261 0.000 2.376 13 K HA 0.124 4.443 4.320 -0.001 0.000 0.257 13 K C 0.606 177.317 176.600 0.185 0.000 0.939 13 K CA -0.400 56.000 56.287 0.189 0.000 0.809 13 K CB 2.070 34.657 32.500 0.145 0.000 1.121 13 K HN 0.723 nan 8.250 nan 0.000 0.425 14 S N 0.558 116.364 115.700 0.177 0.000 2.419 14 S HA -0.198 4.271 4.470 -0.001 0.000 0.233 14 S C 1.832 176.536 174.600 0.173 0.000 1.016 14 S CA 1.599 59.910 58.200 0.184 0.000 0.974 14 S CB -0.340 62.964 63.200 0.173 0.000 0.786 14 S HN 0.666 nan 8.310 nan 0.000 0.492 15 S N 1.539 117.317 115.700 0.129 0.000 2.474 15 S HA 0.008 4.477 4.470 -0.001 0.000 0.235 15 S C 1.355 176.006 174.600 0.085 0.000 0.997 15 S CA 0.679 58.934 58.200 0.092 0.000 0.949 15 S CB -0.448 62.795 63.200 0.071 0.000 0.766 15 S HN 0.733 nan 8.310 nan 0.000 0.517 16 E N -0.246 120.023 120.200 0.116 0.000 2.481 16 E HA 0.264 4.613 4.350 -0.001 0.000 0.198 16 E C -0.447 176.227 176.600 0.125 0.000 1.027 16 E CA -0.395 56.064 56.400 0.098 0.000 0.900 16 E CB 0.202 29.964 29.700 0.103 0.000 0.993 16 E HN 0.595 nan 8.360 nan 0.000 0.482 17 F N 1.864 121.820 119.950 0.010 0.000 2.411 17 F HA 0.132 4.663 4.527 0.008 0.000 0.350 17 F C 1.010 176.800 175.800 -0.015 0.000 1.114 17 F CA -0.036 57.957 58.000 -0.012 0.000 1.135 17 F CB 1.123 40.102 39.000 -0.035 0.000 1.120 17 F HN -0.188 nan 8.300 nan 0.000 0.495 18 T N 1.446 115.578 114.554 -0.704 0.000 3.043 18 T HA 0.383 4.732 4.350 -0.001 0.000 0.272 18 T C 0.882 175.201 174.700 -0.635 0.000 0.990 18 T CA 0.171 61.992 62.100 -0.465 0.000 0.897 18 T CB -0.401 68.330 68.868 -0.229 0.000 1.111 18 T HN 0.655 nan 8.240 nan 0.000 0.529 19 G N 1.202 109.243 108.800 -1.265 0.000 2.485 19 G HA2 0.445 4.404 3.960 -0.001 0.000 0.260 19 G HA3 0.445 4.404 3.960 -0.001 0.000 0.260 19 G C -0.565 174.043 174.900 -0.486 0.000 1.459 19 G CA -0.457 44.151 45.100 -0.820 0.000 1.060 19 G HN 0.283 nan 8.290 nan 0.000 0.546 20 T N 1.158 115.615 114.554 -0.162 0.000 2.747 20 T HA 0.155 4.504 4.350 -0.001 0.000 0.301 20 T C 1.250 175.946 174.700 -0.007 0.000 0.952 20 T CA -0.262 61.711 62.100 -0.212 0.000 0.983 20 T CB 1.135 69.800 68.868 -0.338 0.000 0.930 20 T HN 0.361 nan 8.240 nan 0.000 0.494 21 M N 3.535 123.140 119.600 0.009 0.000 2.539 21 M HA 0.095 4.574 4.480 -0.001 0.000 0.261 21 M C 2.111 178.305 176.300 -0.177 0.000 1.069 21 M CA 1.052 56.324 55.300 -0.046 0.000 1.081 21 M CB -0.698 31.916 32.600 0.023 0.000 1.412 21 M HN 0.686 nan 8.290 nan 0.000 0.482 22 G N -0.033 108.622 108.800 -0.241 0.000 2.470 22 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.220 22 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.220 22 G C 1.408 176.305 174.900 -0.005 0.000 1.121 22 G CA 0.846 45.890 45.100 -0.094 0.000 0.766 22 G HN 0.498 nan 8.290 nan 0.000 0.553 23 N N -0.086 118.582 118.700 -0.054 0.000 2.354 23 N HA -0.030 4.709 4.740 -0.001 0.000 0.179 23 N C 2.001 177.542 175.510 0.053 0.000 1.021 23 N CA 1.041 54.139 53.050 0.081 0.000 0.887 23 N CB -0.154 38.464 38.487 0.218 0.000 0.974 23 N HN 0.363 nan 8.380 nan 0.000 0.437 24 M N 1.481 120.829 119.600 -0.420 0.000 2.160 24 M HA 0.011 4.490 4.480 -0.001 0.000 0.264 24 M C 1.908 178.021 176.300 -0.312 0.000 1.073 24 M CA 1.504 56.382 55.300 -0.704 0.000 1.142 24 M CB -0.239 31.502 32.600 -1.432 0.000 1.358 24 M HN -0.146 nan 8.290 nan 0.000 0.422 25 K N -1.061 119.209 120.400 -0.216 0.000 2.059 25 K HA -0.285 4.034 4.320 -0.001 0.000 0.212 25 K C 2.110 178.822 176.600 0.186 0.000 1.050 25 K CA 2.179 58.552 56.287 0.143 0.000 0.927 25 K CB -0.711 31.916 32.500 0.213 0.000 0.714 25 K HN 0.494 nan 8.250 nan 0.000 0.447 26 Y N 1.355 121.670 120.300 0.026 0.000 2.132 26 Y HA -0.265 4.284 4.550 -0.000 0.000 0.280 26 Y C 1.647 177.426 175.900 -0.202 0.000 1.193 26 Y CA 1.855 59.926 58.100 -0.049 0.000 1.157 26 Y CB -0.157 38.272 38.460 -0.051 0.000 0.966 26 Y HN 0.079 nan 8.280 nan 0.000 0.511 27 L N -1.774 119.364 121.223 -0.141 0.000 2.313 27 L HA -0.151 4.188 4.340 -0.001 0.000 0.214 27 L C 1.115 177.766 176.870 -0.366 0.000 1.119 27 L CA 0.995 55.659 54.840 -0.294 0.000 0.809 27 L CB -0.310 41.643 42.059 -0.178 0.000 0.933 27 L HN 0.277 nan 8.230 nan 0.000 0.449 28 Y N -2.417 118.019 120.300 0.226 0.000 2.426 28 Y HA 0.131 4.680 4.550 -0.002 0.000 0.249 28 Y C 0.589 176.652 175.900 0.271 0.000 1.103 28 Y CA -0.790 57.500 58.100 0.317 0.000 1.256 28 Y CB 0.571 39.267 38.460 0.395 0.000 1.208 28 Y HN -0.055 nan 8.280 nan 0.000 0.519 29 D N 1.617 122.194 120.400 0.295 0.000 2.422 29 D HA 0.063 4.702 4.640 -0.001 0.000 0.227 29 D C -0.421 176.003 176.300 0.207 0.000 1.190 29 D CA 0.082 54.222 54.000 0.234 0.000 0.905 29 D CB -0.208 40.708 40.800 0.193 0.000 1.034 29 D HN 0.149 nan 8.370 nan 0.000 0.507 30 D N 2.764 123.320 120.400 0.260 0.000 2.740 30 D HA -0.308 4.332 4.640 -0.001 0.000 0.231 30 D C -1.414 175.025 176.300 0.232 0.000 1.194 30 D CA 1.060 55.225 54.000 0.275 0.000 0.673 30 D CB -1.287 39.626 40.800 0.189 0.000 0.995 30 D HN 0.629 nan 8.370 nan 0.000 0.411 31 H N 0.832 120.004 119.070 0.170 0.000 2.934 31 H HA 0.572 5.128 4.556 -0.000 0.000 0.340 31 H C -1.289 174.092 175.328 0.088 0.000 1.008 31 H CA -0.562 55.460 56.048 -0.044 0.000 1.317 31 H CB 0.597 30.238 29.762 -0.200 0.000 1.670 31 H HN 0.176 nan 8.280 nan 0.000 0.516 32 Y N 1.551 121.547 120.300 -0.506 0.000 2.598 32 Y HA 0.443 4.992 4.550 -0.002 0.000 0.333 32 Y C -2.212 173.412 175.900 -0.461 0.000 1.196 32 Y CA -1.364 56.423 58.100 -0.523 0.000 1.145 32 Y CB -0.064 38.053 38.460 -0.570 0.000 1.349 32 Y HN 0.353 nan 8.280 nan 0.000 0.469 33 V N 3.228 122.937 119.914 -0.340 0.000 2.546 33 V HA 0.727 4.847 4.120 -0.001 0.000 0.284 33 V C -0.106 175.852 176.094 -0.226 0.000 1.050 33 V CA 0.383 62.540 62.300 -0.239 0.000 0.981 33 V CB 1.301 32.963 31.823 -0.267 0.000 0.990 33 V HN 0.996 nan 8.190 nan 0.000 0.474 34 S N 3.643 119.287 115.700 -0.093 0.000 2.566 34 S HA 0.876 5.345 4.470 -0.001 0.000 0.273 34 S C -0.943 173.668 174.600 0.018 0.000 1.157 34 S CA -0.063 58.121 58.200 -0.028 0.000 0.938 34 S CB 1.892 65.135 63.200 0.072 0.000 1.087 34 S HN 1.520 nan 8.310 nan 0.000 0.474 35 A N 2.195 125.019 122.820 0.006 0.000 2.515 35 A HA 0.869 5.188 4.320 -0.001 0.000 0.298 35 A C -0.543 177.048 177.584 0.012 0.000 1.059 35 A CA -0.775 51.256 52.037 -0.010 0.000 0.698 35 A CB 1.924 20.879 19.000 -0.075 0.000 1.289 35 A HN 0.834 nan 8.150 nan 0.000 0.404 36 T N 1.691 116.255 114.554 0.016 0.000 2.812 36 T HA 0.556 4.905 4.350 -0.001 0.000 0.282 36 T C -0.384 174.249 174.700 -0.112 0.000 0.990 36 T CA -0.350 61.768 62.100 0.031 0.000 0.960 36 T CB 0.740 69.670 68.868 0.103 0.000 0.948 36 T HN 0.754 nan 8.240 nan 0.000 0.438 37 K N 1.683 121.935 120.400 -0.247 0.000 3.549 37 K HA -0.101 4.218 4.320 -0.001 0.000 0.275 37 K C -0.467 176.026 176.600 -0.180 0.000 1.060 37 K CA 0.012 56.029 56.287 -0.449 0.000 0.812 37 K CB -1.427 30.715 32.500 -0.597 0.000 1.374 37 K HN 0.545 nan 8.250 nan 0.000 0.455 38 V N -1.896 117.970 119.914 -0.080 0.000 3.074 38 V HA 0.755 4.874 4.120 -0.001 0.000 0.314 38 V C -0.362 175.813 176.094 0.135 0.000 1.117 38 V CA -1.018 61.294 62.300 0.020 0.000 1.014 38 V CB 2.231 34.075 31.823 0.035 0.000 1.057 38 V HN 0.305 nan 8.190 nan 0.000 0.438 39 K N 1.317 121.820 120.400 0.172 0.000 2.378 39 K HA 0.632 4.951 4.320 -0.001 0.000 0.252 39 K C 0.026 176.657 176.600 0.051 0.000 0.931 39 K CA -0.168 56.218 56.287 0.165 0.000 0.794 39 K CB 2.116 34.650 32.500 0.057 0.000 1.181 39 K HN 1.234 nan 8.250 nan 0.000 0.425 40 S N 1.654 117.239 115.700 -0.192 0.000 2.568 40 S HA 0.066 4.535 4.470 -0.001 0.000 0.282 40 S C 0.834 175.243 174.600 -0.318 0.000 1.338 40 S CA -0.109 57.671 58.200 -0.700 0.000 1.045 40 S CB 1.012 63.713 63.200 -0.833 0.000 0.873 40 S HN 0.609 nan 8.310 nan 0.000 0.516 41 V N -1.956 117.775 119.914 -0.306 0.000 3.477 41 V HA 0.505 4.625 4.120 -0.001 0.000 0.297 41 V C -0.058 175.950 176.094 -0.143 0.000 1.433 41 V CA 0.182 62.383 62.300 -0.165 0.000 1.052 41 V CB -0.774 30.981 31.823 -0.112 0.000 0.895 41 V HN 0.885 nan 8.190 nan 0.000 0.438 42 D N 0.151 120.439 120.400 -0.187 0.000 2.926 42 D HA 0.389 5.028 4.640 -0.001 0.000 0.282 42 D C -1.551 174.654 176.300 -0.158 0.000 1.201 42 D CA -0.310 53.611 54.000 -0.130 0.000 0.735 42 D CB 1.816 42.567 40.800 -0.081 0.000 1.257 42 D HN 0.532 nan 8.370 nan 0.000 0.428 43 K N -0.183 120.161 120.400 -0.094 0.000 2.482 43 K HA 0.635 4.954 4.320 -0.001 0.000 0.257 43 K C -0.458 176.154 176.600 0.021 0.000 0.969 43 K CA -0.854 55.380 56.287 -0.088 0.000 0.842 43 K CB 2.216 34.662 32.500 -0.090 0.000 1.359 43 K HN 0.293 nan 8.250 nan 0.000 0.441 44 F N 0.993 120.845 119.950 -0.162 0.000 2.453 44 F HA 0.410 4.936 4.527 -0.001 0.000 0.239 44 F C -0.046 175.700 175.800 -0.091 0.000 1.013 44 F CA -0.450 57.501 58.000 -0.081 0.000 1.025 44 F CB 0.379 39.349 39.000 -0.050 0.000 1.214 44 F HN 0.302 nan 8.300 nan 0.000 0.681 45 L N 0.465 121.558 121.223 -0.217 0.000 2.490 45 L HA 0.290 4.629 4.340 -0.001 0.000 0.245 45 L C 1.524 178.243 176.870 -0.251 0.000 1.185 45 L CA 0.003 54.639 54.840 -0.340 0.000 0.813 45 L CB 0.462 42.312 42.059 -0.348 0.000 1.233 45 L HN 0.384 nan 8.230 nan 0.000 0.489 46 A N -0.736 121.995 122.820 -0.149 0.000 2.119 46 A HA -0.100 4.219 4.320 -0.001 0.000 0.216 46 A C 1.377 178.971 177.584 0.017 0.000 1.152 46 A CA 0.777 52.794 52.037 -0.033 0.000 0.708 46 A CB -0.631 18.392 19.000 0.038 0.000 0.805 46 A HN 0.825 nan 8.150 nan 0.000 0.460 47 H N -0.474 118.604 119.070 0.014 0.000 2.507 47 H HA 0.344 4.899 4.556 -0.002 0.000 0.294 47 H C -0.838 174.516 175.328 0.044 0.000 1.064 47 H CA 0.192 56.261 56.048 0.036 0.000 1.138 47 H CB -0.538 29.253 29.762 0.049 0.000 1.515 47 H HN 0.605 nan 8.280 nan 0.000 0.547 48 D N 0.016 120.326 120.400 -0.150 0.000 2.744 48 D HA 0.521 5.160 4.640 -0.001 0.000 0.304 48 D C -1.149 175.082 176.300 -0.114 0.000 1.179 48 D CA -0.965 52.965 54.000 -0.116 0.000 1.024 48 D CB 1.552 42.244 40.800 -0.181 0.000 1.453 48 D HN -0.015 nan 8.370 nan 0.000 0.529 49 L N -0.276 120.856 121.223 -0.151 0.000 2.565 49 L HA 0.487 4.826 4.340 -0.001 0.000 0.261 49 L C -1.388 175.293 176.870 -0.314 0.000 0.932 49 L CA -0.617 54.095 54.840 -0.214 0.000 0.878 49 L CB 1.874 43.868 42.059 -0.108 0.000 1.333 49 L HN 0.664 nan 8.230 nan 0.000 0.409 50 I N 3.594 123.905 120.570 -0.431 0.000 2.378 50 I HA 0.412 4.582 4.170 -0.001 0.000 0.291 50 I C -1.079 174.758 176.117 -0.467 0.000 0.992 50 I CA -0.617 60.435 61.300 -0.414 0.000 1.154 50 I CB 1.391 39.176 38.000 -0.357 0.000 1.315 50 I HN 0.432 nan 8.210 nan 0.000 0.448 51 Y N 3.917 124.122 120.300 -0.158 0.000 2.468 51 Y HA 0.350 4.899 4.550 -0.002 0.000 0.342 51 Y C 0.290 176.150 175.900 -0.066 0.000 1.021 51 Y CA -0.960 57.082 58.100 -0.098 0.000 1.079 51 Y CB 1.280 39.682 38.460 -0.096 0.000 1.226 51 Y HN 0.421 nan 8.280 nan 0.000 0.460 52 N N 3.627 122.385 118.700 0.097 0.000 2.555 52 N HA 0.301 5.041 4.740 -0.001 0.000 0.244 52 N C -1.190 174.360 175.510 0.068 0.000 1.114 52 N CA 0.224 53.306 53.050 0.054 0.000 0.963 52 N CB -0.072 38.419 38.487 0.007 0.000 1.276 52 N HN 0.497 nan 8.380 nan 0.000 0.510 53 I N 0.541 121.165 120.570 0.090 0.000 2.466 53 I HA 0.234 4.403 4.170 -0.001 0.000 0.289 53 I C -0.003 176.193 176.117 0.131 0.000 1.026 53 I CA -0.607 60.751 61.300 0.095 0.000 1.078 53 I CB 1.770 39.830 38.000 0.100 0.000 1.249 53 I HN 0.057 nan 8.210 nan 0.000 0.429 54 S N 3.442 119.141 115.700 -0.002 0.000 2.541 54 S HA 0.183 4.652 4.470 -0.001 0.000 0.283 54 S C -0.403 174.021 174.600 -0.292 0.000 1.196 54 S CA -0.483 57.624 58.200 -0.156 0.000 1.062 54 S CB 1.276 64.363 63.200 -0.188 0.000 1.009 54 S HN 0.549 nan 8.310 nan 0.000 0.502 55 D N 1.382 121.327 120.400 -0.759 0.000 2.472 55 D HA 0.090 4.730 4.640 -0.001 0.000 0.248 55 D C 0.469 176.584 176.300 -0.308 0.000 1.174 55 D CA 0.415 53.943 54.000 -0.786 0.000 0.883 55 D CB 0.744 40.969 40.800 -0.958 0.000 1.149 55 D HN 0.254 nan 8.370 nan 0.000 0.488 56 K N 3.134 123.416 120.400 -0.197 0.000 2.365 56 K HA 0.136 4.456 4.320 -0.001 0.000 0.195 56 K C 1.626 178.178 176.600 -0.079 0.000 1.079 56 K CA 0.298 56.520 56.287 -0.108 0.000 0.979 56 K CB 0.279 32.740 32.500 -0.066 0.000 0.929 56 K HN 0.249 nan 8.250 nan 0.000 0.523 57 K N 0.271 120.617 120.400 -0.091 0.000 1.975 57 K HA -0.127 4.193 4.320 -0.001 0.000 0.225 57 K C 0.755 177.328 176.600 -0.045 0.000 1.050 57 K CA 1.440 57.691 56.287 -0.060 0.000 0.992 57 K CB -0.372 32.088 32.500 -0.066 0.000 0.738 57 K HN 0.023 nan 8.250 nan 0.000 0.446 58 L N 0.150 121.342 121.223 -0.051 0.000 2.578 58 L HA 0.191 4.531 4.340 -0.001 0.000 0.259 58 L C 0.782 177.616 176.870 -0.060 0.000 1.082 58 L CA -0.670 54.149 54.840 -0.035 0.000 0.843 58 L CB 0.356 42.413 42.059 -0.003 0.000 1.535 58 L HN -0.043 nan 8.230 nan 0.000 0.510 59 K N 0.983 121.359 120.400 -0.039 0.000 2.814 59 K HA 0.205 4.524 4.320 -0.001 0.000 0.213 59 K C 0.194 176.807 176.600 0.021 0.000 1.113 59 K CA -0.081 56.203 56.287 -0.006 0.000 1.145 59 K CB 0.113 32.586 32.500 -0.044 0.000 0.948 59 K HN 0.377 nan 8.250 nan 0.000 0.464 60 N N 0.927 119.628 118.700 0.001 0.000 2.459 60 N HA -0.073 4.667 4.740 -0.001 0.000 0.181 60 N C 0.099 175.827 175.510 0.364 0.000 1.046 60 N CA 0.767 53.906 53.050 0.148 0.000 0.904 60 N CB 0.047 38.676 38.487 0.238 0.000 0.964 60 N HN 0.375 nan 8.380 nan 0.000 0.444 61 Y N -3.806 116.681 120.300 0.312 0.000 2.641 61 Y HA 0.504 5.053 4.550 -0.002 0.000 0.333 61 Y C -0.653 175.265 175.900 0.030 0.000 1.174 61 Y CA -1.143 57.095 58.100 0.229 0.000 1.057 61 Y CB 0.629 39.181 38.460 0.154 0.000 1.322 61 Y HN -0.362 nan 8.280 nan 0.000 0.457 62 D N -0.011 120.467 120.400 0.130 0.000 2.486 62 D HA 0.224 4.863 4.640 -0.001 0.000 0.243 62 D C -0.799 175.534 176.300 0.054 0.000 1.146 62 D CA 0.376 54.309 54.000 -0.112 0.000 0.821 62 D CB 0.741 41.346 40.800 -0.324 0.000 1.201 62 D HN 0.481 nan 8.370 nan 0.000 0.525 63 K N 0.597 121.095 120.400 0.163 0.000 2.513 63 K HA 0.542 4.861 4.320 -0.001 0.000 0.251 63 K C -1.401 175.291 176.600 0.154 0.000 0.939 63 K CA -0.660 55.719 56.287 0.154 0.000 0.793 63 K CB 3.435 36.041 32.500 0.176 0.000 1.241 63 K HN -0.279 nan 8.250 nan 0.000 0.431 64 V N 3.095 123.024 119.914 0.025 0.000 2.487 64 V HA 0.339 4.458 4.120 -0.001 0.000 0.298 64 V C -0.408 175.522 176.094 -0.274 0.000 1.028 64 V CA -0.865 61.338 62.300 -0.160 0.000 0.860 64 V CB 1.767 33.461 31.823 -0.216 0.000 0.991 64 V HN 0.639 nan 8.190 nan 0.000 0.427 65 K N 2.597 122.695 120.400 -0.502 0.000 2.185 65 K HA 0.630 4.949 4.320 -0.001 0.000 0.269 65 K C -0.584 175.772 176.600 -0.407 0.000 0.987 65 K CA -0.209 55.683 56.287 -0.658 0.000 0.865 65 K CB 1.682 33.492 32.500 -1.150 0.000 1.090 65 K HN 0.722 nan 8.250 nan 0.000 0.450 66 T N 2.416 116.817 114.554 -0.255 0.000 2.829 66 T HA 0.220 4.569 4.350 -0.001 0.000 0.280 66 T C -1.394 173.213 174.700 -0.154 0.000 0.999 66 T CA -0.672 61.310 62.100 -0.196 0.000 0.983 66 T CB 1.152 69.967 68.868 -0.088 0.000 0.968 66 T HN 0.770 nan 8.240 nan 0.000 0.446 67 E N 4.645 124.744 120.200 -0.168 0.000 2.183 67 E HA 0.606 4.955 4.350 -0.001 0.000 0.271 67 E C -1.117 175.595 176.600 0.187 0.000 0.919 67 E CA -0.731 55.660 56.400 -0.015 0.000 0.781 67 E CB 0.959 30.632 29.700 -0.044 0.000 1.140 67 E HN 0.556 nan 8.360 nan 0.000 0.402 68 L N 4.193 125.546 121.223 0.217 0.000 2.332 68 L HA 0.310 4.649 4.340 -0.001 0.000 0.269 68 L C 1.046 178.053 176.870 0.229 0.000 1.016 68 L CA -0.862 54.109 54.840 0.218 0.000 0.809 68 L CB 0.920 43.087 42.059 0.180 0.000 1.280 68 L HN 0.678 nan 8.230 nan 0.000 0.447 69 L N 1.529 122.840 121.223 0.146 0.000 2.043 69 L HA -0.154 4.185 4.340 -0.001 0.000 0.212 69 L C 0.469 177.358 176.870 0.032 0.000 1.075 69 L CA 1.920 56.804 54.840 0.073 0.000 0.752 69 L CB -0.514 41.565 42.059 0.033 0.000 0.891 69 L HN 0.989 nan 8.230 nan 0.000 0.432 70 N N -3.964 114.777 118.700 0.068 0.000 2.972 70 N HA 0.118 4.857 4.740 -0.001 0.000 0.262 70 N C 0.214 175.789 175.510 0.107 0.000 1.478 70 N CA -0.323 52.752 53.050 0.042 0.000 0.841 70 N CB 0.205 38.694 38.487 0.004 0.000 1.512 70 N HN 0.003 nan 8.380 nan 0.000 0.548 71 E N -0.642 119.608 120.200 0.083 0.000 2.208 71 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 71 E C -0.144 176.488 176.600 0.053 0.000 0.988 71 E CA 1.303 57.757 56.400 0.090 0.000 0.828 71 E CB -0.123 29.617 29.700 0.066 0.000 0.763 71 E HN 0.632 nan 8.360 nan 0.000 0.478 72 D N 0.550 120.970 120.400 0.033 0.000 2.117 72 D HA -0.183 4.456 4.640 -0.001 0.000 0.197 72 D C 1.813 178.121 176.300 0.013 0.000 0.987 72 D CA 0.584 54.590 54.000 0.010 0.000 0.829 72 D CB -0.056 40.742 40.800 -0.003 0.000 0.961 72 D HN 0.111 nan 8.370 nan 0.000 0.460 73 L N 0.997 122.253 121.223 0.055 0.000 1.990 73 L HA -0.195 4.144 4.340 -0.001 0.000 0.213 73 L C 2.373 179.335 176.870 0.154 0.000 1.072 73 L CA 1.796 56.707 54.840 0.118 0.000 0.755 73 L CB -1.432 40.730 42.059 0.171 0.000 0.889 73 L HN 0.079 nan 8.230 nan 0.000 0.432 74 A N -1.097 121.802 122.820 0.132 0.000 1.898 74 A HA -0.222 4.098 4.320 -0.001 0.000 0.216 74 A C 2.355 179.979 177.584 0.067 0.000 1.181 74 A CA 1.594 53.705 52.037 0.122 0.000 0.620 74 A CB -0.395 18.656 19.000 0.086 0.000 0.819 74 A HN 0.376 nan 8.150 nan 0.000 0.442 75 K N -0.320 120.095 120.400 0.024 0.000 2.044 75 K HA -0.215 4.104 4.320 -0.001 0.000 0.210 75 K C 2.236 178.802 176.600 -0.056 0.000 1.049 75 K CA 1.823 58.102 56.287 -0.014 0.000 0.927 75 K CB -0.181 32.308 32.500 -0.019 0.000 0.713 75 K HN 0.508 nan 8.250 nan 0.000 0.443 76 K N 0.138 120.465 120.400 -0.120 0.000 2.063 76 K HA -0.189 4.130 4.320 -0.001 0.000 0.208 76 K C 1.552 177.931 176.600 -0.369 0.000 1.048 76 K CA 1.694 57.799 56.287 -0.303 0.000 0.928 76 K CB -0.046 32.154 32.500 -0.499 0.000 0.713 76 K HN 0.224 nan 8.250 nan 0.000 0.442 77 Y N 0.280 120.599 120.300 0.031 0.000 2.482 77 Y HA 0.087 4.636 4.550 -0.001 0.000 0.270 77 Y C 2.026 177.951 175.900 0.043 0.000 1.152 77 Y CA 0.053 58.184 58.100 0.052 0.000 1.292 77 Y CB 0.255 38.765 38.460 0.084 0.000 1.070 77 Y HN 0.033 nan 8.280 nan 0.000 0.528 78 K N 0.804 121.264 120.400 0.100 0.000 2.059 78 K HA -0.231 4.088 4.320 -0.001 0.000 0.212 78 K C 0.435 177.047 176.600 0.021 0.000 1.050 78 K CA 2.321 58.630 56.287 0.036 0.000 0.927 78 K CB -0.087 32.410 32.500 -0.005 0.000 0.714 78 K HN 0.317 nan 8.250 nan 0.000 0.447 79 D N -0.040 120.377 120.400 0.027 0.000 2.433 79 D HA 0.007 4.646 4.640 -0.001 0.000 0.211 79 D C -0.280 176.050 176.300 0.049 0.000 1.114 79 D CA -0.050 53.962 54.000 0.020 0.000 0.837 79 D CB 0.455 41.255 40.800 0.001 0.000 0.984 79 D HN 0.143 nan 8.370 nan 0.000 0.505 80 E N 1.165 121.419 120.200 0.090 0.000 2.414 80 E HA 0.062 4.411 4.350 -0.001 0.000 0.263 80 E C -0.414 176.272 176.600 0.142 0.000 1.000 80 E CA -0.087 56.388 56.400 0.124 0.000 0.914 80 E CB 1.015 30.828 29.700 0.188 0.000 0.948 80 E HN -0.204 nan 8.360 nan 0.000 0.444 81 V N 5.738 125.720 119.914 0.113 0.000 2.439 81 V HA 0.223 4.342 4.120 -0.001 0.000 0.271 81 V C 0.298 176.477 176.094 0.142 0.000 1.040 81 V CA -0.237 62.121 62.300 0.097 0.000 1.002 81 V CB 0.122 31.971 31.823 0.044 0.000 1.000 81 V HN 0.501 nan 8.190 nan 0.000 0.477 82 V N 1.834 121.815 119.914 0.111 0.000 3.126 82 V HA 0.774 4.893 4.120 -0.001 0.000 0.314 82 V C -0.763 175.357 176.094 0.043 0.000 1.138 82 V CA -0.935 61.424 62.300 0.099 0.000 1.034 82 V CB 2.529 34.380 31.823 0.046 0.000 1.075 82 V HN 0.641 nan 8.190 nan 0.000 0.442 83 D N 0.587 121.025 120.400 0.063 0.000 2.272 83 D HA 0.732 5.371 4.640 -0.001 0.000 0.247 83 D C -0.924 175.326 176.300 -0.083 0.000 0.990 83 D CA -0.205 53.818 54.000 0.038 0.000 0.931 83 D CB 2.333 43.237 40.800 0.175 0.000 1.195 83 D HN 0.541 nan 8.370 nan 0.000 0.477 84 V N 1.376 121.236 119.914 -0.090 0.000 2.638 84 V HA 0.397 4.516 4.120 -0.001 0.000 0.306 84 V C -1.339 174.762 176.094 0.012 0.000 1.052 84 V CA -0.800 61.413 62.300 -0.145 0.000 0.885 84 V CB 1.896 33.531 31.823 -0.314 0.000 0.999 84 V HN 0.528 nan 8.190 nan 0.000 0.424 85 Y N 2.511 122.743 120.300 -0.113 0.000 2.399 85 Y HA 0.754 5.303 4.550 -0.001 0.000 0.327 85 Y C 0.043 175.894 175.900 -0.082 0.000 1.111 85 Y CA 0.088 58.149 58.100 -0.065 0.000 1.047 85 Y CB 2.164 40.587 38.460 -0.061 0.000 1.259 85 Y HN 0.897 nan 8.280 nan 0.000 0.434 86 G N 1.643 110.408 108.800 -0.058 0.000 2.441 86 G HA2 0.352 4.311 3.960 -0.001 0.000 0.294 86 G HA3 0.352 4.311 3.960 -0.001 0.000 0.294 86 G C -1.867 172.990 174.900 -0.072 0.000 1.393 86 G CA -0.835 44.259 45.100 -0.010 0.000 0.796 86 G HN 0.551 nan 8.290 nan 0.000 0.494 87 S N -0.672 115.044 115.700 0.027 0.000 2.438 87 S HA 0.505 4.974 4.470 -0.001 0.000 0.293 87 S C 0.419 175.086 174.600 0.111 0.000 1.141 87 S CA -0.545 57.696 58.200 0.068 0.000 1.080 87 S CB -0.431 62.847 63.200 0.130 0.000 0.978 87 S HN 0.829 nan 8.310 nan 0.000 0.479 88 N N 3.164 121.867 118.700 0.005 0.000 2.489 88 N HA 0.659 5.398 4.740 -0.001 0.000 0.284 88 N C -0.797 174.824 175.510 0.186 0.000 1.158 88 N CA -0.894 52.105 53.050 -0.086 0.000 0.965 88 N CB 0.730 38.960 38.487 -0.429 0.000 1.195 88 N HN 0.645 nan 8.380 nan 0.000 0.506 89 Y N -2.937 117.312 120.300 -0.085 0.000 2.605 89 Y HA 0.519 5.068 4.550 -0.001 0.000 0.343 89 Y C -0.763 174.973 175.900 -0.274 0.000 1.036 89 Y CA -1.123 56.987 58.100 0.015 0.000 1.065 89 Y CB 1.059 39.589 38.460 0.117 0.000 1.288 89 Y HN 0.573 nan 8.280 nan 0.000 0.481 90 Y N -0.108 120.328 120.300 0.227 0.000 2.572 90 Y HA 0.316 4.865 4.550 -0.002 0.000 0.274 90 Y C 0.264 176.240 175.900 0.127 0.000 1.135 90 Y CA -0.402 57.740 58.100 0.071 0.000 1.230 90 Y CB 0.626 39.124 38.460 0.062 0.000 1.293 90 Y HN 0.359 nan 8.280 nan 0.000 0.501 91 V N 3.030 123.166 119.914 0.370 0.000 2.450 91 V HA -0.030 4.090 4.120 -0.001 0.000 0.281 91 V C 0.346 176.591 176.094 0.252 0.000 1.019 91 V CA 0.562 62.993 62.300 0.218 0.000 1.062 91 V CB -0.513 31.387 31.823 0.128 0.000 0.979 91 V HN 0.655 nan 8.190 nan 0.000 0.477 92 N N 1.538 120.354 118.700 0.194 0.000 2.776 92 N HA -0.187 4.552 4.740 -0.001 0.000 0.250 92 N C 0.142 175.862 175.510 0.350 0.000 1.112 92 N CA 0.568 53.814 53.050 0.328 0.000 0.733 92 N CB -0.800 37.859 38.487 0.287 0.000 1.097 92 N HN 0.726 nan 8.380 nan 0.000 0.558 93 c N 1.558 120.204 118.600 0.077 0.000 2.265 93 c HA 0.610 5.180 4.570 -0.001 0.000 0.332 93 c C -0.518 173.387 174.090 -0.308 0.000 1.248 93 c CA -0.309 56.012 56.329 -0.013 0.000 1.727 93 c CB -0.941 41.430 42.510 -0.232 0.000 2.348 93 c HN 0.271 nan 8.230 nan 0.000 0.519 94 Y N 6.062 126.347 120.300 -0.025 0.000 2.433 94 Y HA 0.718 5.267 4.550 -0.002 0.000 0.337 94 Y C -0.136 175.548 175.900 -0.361 0.000 1.026 94 Y CA -0.675 57.332 58.100 -0.155 0.000 1.037 94 Y CB 1.495 39.914 38.460 -0.067 0.000 1.245 94 Y HN 0.772 nan 8.280 nan 0.000 0.443 95 F N -0.693 118.993 119.950 -0.440 0.000 2.744 95 F HA 0.572 5.099 4.527 -0.002 0.000 0.311 95 F C -1.202 174.375 175.800 -0.372 0.000 1.144 95 F CA -1.278 56.148 58.000 -0.957 0.000 0.938 95 F CB 1.180 39.666 39.000 -0.857 0.000 1.292 95 F HN 0.251 nan 8.300 nan 0.000 0.444 96 S N 1.935 117.705 115.700 0.116 0.000 2.416 96 S HA 0.666 5.135 4.470 -0.001 0.000 0.287 96 S C -0.755 173.994 174.600 0.249 0.000 1.139 96 S CA 0.328 58.691 58.200 0.272 0.000 1.058 96 S CB -0.425 63.070 63.200 0.491 0.000 0.967 96 S HN 1.349 nan 8.310 nan 0.000 0.495 97 S N 4.884 120.614 115.700 0.050 0.000 2.614 97 S HA 0.406 4.875 4.470 -0.001 0.000 0.259 97 S C -0.138 174.429 174.600 -0.055 0.000 1.118 97 S CA -0.947 57.271 58.200 0.031 0.000 1.065 97 S CB 1.382 64.615 63.200 0.055 0.000 1.121 97 S HN 0.571 nan 8.310 nan 0.000 0.458 98 K N 1.109 121.520 120.400 0.019 0.000 2.444 98 K HA 0.105 4.424 4.320 -0.001 0.000 0.193 98 K C -0.606 175.995 176.600 0.001 0.000 1.024 98 K CA 0.169 56.475 56.287 0.033 0.000 1.077 98 K CB -0.143 32.416 32.500 0.099 0.000 0.833 98 K HN 0.694 nan 8.250 nan 0.000 0.517 99 D N 1.524 121.920 120.400 -0.006 0.000 2.571 99 D HA -0.087 4.553 4.640 -0.001 0.000 0.231 99 D C 0.973 177.235 176.300 -0.064 0.000 1.133 99 D CA 0.730 54.715 54.000 -0.026 0.000 0.862 99 D CB 0.345 41.140 40.800 -0.008 0.000 1.179 99 D HN 0.074 nan 8.370 nan 0.000 0.474 100 N N -0.032 118.618 118.700 -0.083 0.000 2.308 100 N HA -0.286 4.454 4.740 -0.001 0.000 0.217 100 N C -0.173 175.238 175.510 -0.165 0.000 0.387 100 N CA 2.329 55.312 53.050 -0.112 0.000 4.100 100 N CB -0.734 37.703 38.487 -0.084 0.000 0.810 100 N HN 0.316 nan 8.380 nan 0.000 0.245 101 V N -3.706 116.121 119.914 -0.144 0.000 3.096 101 V HA 0.615 4.734 4.120 -0.001 0.000 0.319 101 V C 1.232 177.271 176.094 -0.091 0.000 1.082 101 V CA -0.740 61.476 62.300 -0.139 0.000 1.022 101 V CB 1.015 32.787 31.823 -0.084 0.000 1.103 101 V HN 0.351 nan 8.190 nan 0.000 0.455 102 W N 0.061 121.358 121.300 -0.004 0.000 1.683 102 W HA 0.337 4.996 4.660 -0.001 0.000 0.639 102 W C 0.201 176.721 176.519 0.001 0.000 1.342 102 W CA -0.235 57.142 57.345 0.054 0.000 1.103 102 W CB -0.204 29.323 29.460 0.112 0.000 3.445 102 W HN 0.720 nan 8.180 nan 0.000 0.763 103 W N 1.146 122.627 121.300 0.301 0.000 1.770 103 W HA 0.157 4.816 4.660 -0.001 0.000 0.299 103 W C 1.683 178.287 176.519 0.142 0.000 0.803 103 W CA -0.296 57.139 57.345 0.150 0.000 2.429 103 W CB -0.601 28.897 29.460 0.065 0.000 2.381 103 W HN 0.196 nan 8.180 nan 0.000 0.496 104 H N 0.374 119.542 119.070 0.163 0.000 2.293 104 H HA 0.132 4.687 4.556 -0.001 0.000 0.300 104 H C 1.012 176.411 175.328 0.118 0.000 1.082 104 H CA 2.380 58.499 56.048 0.119 0.000 1.308 104 H CB 0.342 30.144 29.762 0.066 0.000 1.375 104 H HN 0.243 nan 8.280 nan 0.000 0.495 105 G N -0.350 108.624 108.800 0.290 0.000 2.352 105 G HA2 0.259 4.218 3.960 -0.001 0.000 0.305 105 G HA3 0.259 4.218 3.960 -0.001 0.000 0.305 105 G C -1.678 173.309 174.900 0.145 0.000 1.537 105 G CA -0.687 44.556 45.100 0.238 0.000 0.959 105 G HN 0.248 nan 8.290 nan 0.000 0.668 106 K N -0.206 120.236 120.400 0.071 0.000 2.426 106 K HA 0.830 5.150 4.320 -0.001 0.000 0.251 106 K C -0.827 175.753 176.600 -0.033 0.000 0.941 106 K CA -0.889 55.368 56.287 -0.051 0.000 0.808 106 K CB 2.730 34.906 32.500 -0.540 0.000 1.265 106 K HN 0.563 nan 8.250 nan 0.000 0.432 107 T N 0.106 114.551 114.554 -0.180 0.000 2.865 107 T HA 0.557 4.907 4.350 -0.001 0.000 0.294 107 T C -1.367 173.022 174.700 -0.518 0.000 1.119 107 T CA -0.402 61.355 62.100 -0.571 0.000 1.007 107 T CB 1.024 69.251 68.868 -1.069 0.000 1.225 107 T HN 0.699 nan 8.240 nan 0.000 0.515 108 c N 2.924 121.032 118.600 -0.821 0.000 2.802 108 c HA 0.938 5.507 4.570 -0.001 0.000 0.307 108 c C -0.207 173.382 174.090 -0.836 0.000 1.222 108 c CA -0.682 55.138 56.329 -0.848 0.000 1.580 108 c CB 0.794 42.608 42.510 -1.160 0.000 2.119 108 c HN 1.052 nan 8.230 nan 0.000 0.479 109 M N 0.779 120.048 119.600 -0.552 0.000 3.517 109 M HA 0.685 5.164 4.480 -0.001 0.000 0.293 109 M C -2.196 173.876 176.300 -0.380 0.000 1.404 109 M CA -0.743 54.401 55.300 -0.260 0.000 0.837 109 M CB 1.636 34.134 32.600 -0.170 0.000 1.756 109 M HN 0.519 nan 8.290 nan 0.000 0.474 110 Y N 0.012 120.380 120.300 0.114 0.000 2.477 110 Y HA 0.666 5.215 4.550 -0.002 0.000 0.347 110 Y C 0.899 176.845 175.900 0.077 0.000 0.981 110 Y CA 0.392 58.563 58.100 0.120 0.000 1.033 110 Y CB 2.018 40.585 38.460 0.177 0.000 1.245 110 Y HN 1.121 nan 8.280 nan 0.000 0.455 111 G N 1.645 110.557 108.800 0.187 0.000 2.634 111 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.309 111 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.309 111 G C 1.058 175.951 174.900 -0.011 0.000 1.265 111 G CA 0.526 45.676 45.100 0.084 0.000 0.998 111 G HN 2.034 nan 8.290 nan 0.000 0.551 112 G N -1.839 106.939 108.800 -0.037 0.000 2.258 112 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.274 112 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.274 112 G C 0.257 175.079 174.900 -0.130 0.000 1.021 112 G CA 0.853 45.913 45.100 -0.068 0.000 0.798 112 G HN 1.427 nan 8.290 nan 0.000 0.507 113 I N 1.560 121.998 120.570 -0.219 0.000 2.354 113 I HA 0.536 4.705 4.170 -0.001 0.000 0.292 113 I C 0.625 176.514 176.117 -0.380 0.000 0.989 113 I CA -0.303 60.770 61.300 -0.379 0.000 1.188 113 I CB 1.116 38.723 38.000 -0.655 0.000 1.342 113 I HN 0.296 nan 8.210 nan 0.000 0.457 114 T N 2.523 116.939 114.554 -0.231 0.000 2.916 114 T HA 0.443 4.792 4.350 -0.001 0.000 0.298 114 T C -0.393 174.318 174.700 0.019 0.000 1.031 114 T CA -1.052 60.992 62.100 -0.094 0.000 0.993 114 T CB 2.229 71.071 68.868 -0.043 0.000 1.045 114 T HN 0.411 nan 8.240 nan 0.000 0.454 115 K N 1.481 121.971 120.400 0.151 0.000 2.489 115 K HA 0.024 4.343 4.320 -0.001 0.000 0.278 115 K C 0.809 177.501 176.600 0.154 0.000 1.000 115 K CA 0.434 56.836 56.287 0.191 0.000 1.012 115 K CB 0.212 32.829 32.500 0.195 0.000 0.903 115 K HN 0.888 nan 8.250 nan 0.000 0.485 116 H N 2.280 121.395 119.070 0.075 0.000 2.306 116 H HA 0.143 4.698 4.556 -0.001 0.000 0.307 116 H C -0.361 174.992 175.328 0.042 0.000 1.061 116 H CA 0.971 57.060 56.048 0.070 0.000 1.359 116 H CB 0.045 29.814 29.762 0.012 0.000 1.407 116 H HN 0.749 nan 8.280 nan 0.000 0.517 117 E N -0.039 120.154 120.200 -0.012 0.000 2.694 117 E HA 0.179 4.529 4.350 -0.001 0.000 0.250 117 E C 1.026 177.576 176.600 -0.084 0.000 0.963 117 E CA 1.302 57.656 56.400 -0.077 0.000 0.949 117 E CB -0.077 29.639 29.700 0.027 0.000 0.911 117 E HN 0.757 nan 8.360 nan 0.000 0.500 118 G N 3.505 112.237 108.800 -0.114 0.000 2.175 118 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.244 118 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.244 118 G C 0.972 175.813 174.900 -0.098 0.000 0.982 118 G CA 0.375 45.429 45.100 -0.077 0.000 0.641 118 G HN 0.547 nan 8.290 nan 0.000 0.527 119 N N -0.248 118.389 118.700 -0.105 0.000 2.197 119 N HA 0.171 4.911 4.740 -0.001 0.000 0.201 119 N C 0.786 176.091 175.510 -0.341 0.000 1.148 119 N CA 0.067 53.021 53.050 -0.160 0.000 0.883 119 N CB 0.185 38.612 38.487 -0.099 0.000 1.012 119 N HN 0.640 nan 8.380 nan 0.000 0.507 120 H N -1.183 117.642 119.070 -0.407 0.000 2.500 120 H HA 0.213 4.769 4.556 -0.001 0.000 0.351 120 H C -0.479 174.561 175.328 -0.480 0.000 1.281 120 H CA -0.241 55.550 56.048 -0.428 0.000 1.368 120 H CB 0.824 30.435 29.762 -0.251 0.000 1.616 120 H HN -0.072 nan 8.280 nan 0.000 0.591 121 F N -0.213 119.779 119.950 0.069 0.000 2.483 121 F HA 0.130 4.656 4.527 -0.002 0.000 0.329 121 F C 1.112 176.943 175.800 0.051 0.000 1.064 121 F CA -0.673 57.346 58.000 0.032 0.000 0.986 121 F CB 1.292 40.292 39.000 0.000 0.000 1.218 121 F HN 0.479 nan 8.300 nan 0.000 0.484 122 D N 0.358 120.913 120.400 0.259 0.000 2.368 122 D HA 0.048 4.687 4.640 -0.001 0.000 0.218 122 D C 0.312 176.673 176.300 0.100 0.000 1.112 122 D CA 0.341 54.424 54.000 0.140 0.000 0.834 122 D CB 0.183 41.053 40.800 0.117 0.000 0.953 122 D HN 0.579 nan 8.370 nan 0.000 0.505 123 N N -0.807 117.958 118.700 0.109 0.000 2.216 123 N HA 0.006 4.745 4.740 -0.001 0.000 0.282 123 N C 1.336 176.894 175.510 0.079 0.000 0.914 123 N CA 0.786 53.881 53.050 0.074 0.000 0.805 123 N CB 1.096 39.614 38.487 0.052 0.000 1.883 123 N HN 0.145 nan 8.380 nan 0.000 0.871 124 G N -0.135 108.723 108.800 0.096 0.000 4.080 124 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.219 124 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.219 124 G C -0.404 174.543 174.900 0.078 0.000 0.843 124 G CA -0.333 44.821 45.100 0.090 0.000 0.856 124 G HN 0.282 nan 8.290 nan 0.000 0.616 125 N N 0.094 118.825 118.700 0.051 0.000 2.237 125 N HA 0.488 5.227 4.740 -0.001 0.000 0.222 125 N C -0.442 175.033 175.510 -0.059 0.000 1.311 125 N CA 0.532 53.558 53.050 -0.040 0.000 0.880 125 N CB 0.433 38.844 38.487 -0.127 0.000 1.106 125 N HN 0.166 nan 8.380 nan 0.000 0.435 126 L N 0.383 121.468 121.223 -0.230 0.000 2.434 126 L HA 0.342 4.681 4.340 -0.001 0.000 0.260 126 L C -0.566 176.061 176.870 -0.405 0.000 0.983 126 L CA -0.702 54.029 54.840 -0.182 0.000 0.820 126 L CB 1.772 43.795 42.059 -0.060 0.000 1.361 126 L HN 0.516 nan 8.230 nan 0.000 0.410 127 Q N 2.243 121.864 119.800 -0.299 0.000 2.257 127 Q HA 0.481 4.820 4.340 -0.001 0.000 0.255 127 Q C -1.101 174.833 176.000 -0.109 0.000 0.920 127 Q CA -0.111 55.545 55.803 -0.244 0.000 0.927 127 Q CB 0.960 29.689 28.738 -0.016 0.000 1.229 127 Q HN 0.514 nan 8.270 nan 0.000 0.433 128 N N 2.595 121.224 118.700 -0.118 0.000 2.473 128 N HA 0.461 5.200 4.740 -0.001 0.000 0.291 128 N C -1.267 174.185 175.510 -0.096 0.000 1.083 128 N CA -0.376 52.616 53.050 -0.097 0.000 0.951 128 N CB 1.785 40.214 38.487 -0.098 0.000 1.164 128 N HN 0.348 nan 8.380 nan 0.000 0.480 129 V N 1.936 121.781 119.914 -0.115 0.000 2.483 129 V HA 0.268 4.387 4.120 -0.001 0.000 0.297 129 V C -0.106 175.855 176.094 -0.221 0.000 1.027 129 V CA -0.946 61.275 62.300 -0.132 0.000 0.855 129 V CB 1.804 33.569 31.823 -0.096 0.000 0.995 129 V HN 0.478 nan 8.190 nan 0.000 0.424 130 L N 6.324 127.412 121.223 -0.225 0.000 2.380 130 L HA 0.599 4.938 4.340 -0.001 0.000 0.273 130 L C -0.329 176.287 176.870 -0.423 0.000 1.138 130 L CA 0.563 55.217 54.840 -0.311 0.000 0.832 130 L CB 1.311 43.236 42.059 -0.224 0.000 1.124 130 L HN 0.483 nan 8.230 nan 0.000 0.454 131 V N 5.965 125.479 119.914 -0.667 0.000 2.487 131 V HA 0.545 4.664 4.120 -0.001 0.000 0.298 131 V C 0.035 175.764 176.094 -0.609 0.000 1.028 131 V CA -0.728 61.133 62.300 -0.732 0.000 0.860 131 V CB 1.530 32.623 31.823 -1.217 0.000 0.991 131 V HN 0.711 nan 8.190 nan 0.000 0.427 132 R N 2.788 123.051 120.500 -0.395 0.000 2.368 132 R HA 0.716 5.055 4.340 -0.001 0.000 0.302 132 R C -1.136 174.942 176.300 -0.370 0.000 1.002 132 R CA -0.588 55.301 56.100 -0.351 0.000 0.929 132 R CB 2.072 32.211 30.300 -0.268 0.000 1.073 132 R HN 0.540 nan 8.270 nan 0.000 0.464 133 V N 4.289 123.964 119.914 -0.399 0.000 2.398 133 V HA 0.309 4.429 4.120 -0.001 0.000 0.286 133 V C -0.895 174.853 176.094 -0.577 0.000 1.026 133 V CA -0.753 61.341 62.300 -0.344 0.000 0.868 133 V CB 0.950 32.706 31.823 -0.110 0.000 0.982 133 V HN 0.589 nan 8.190 nan 0.000 0.443 134 Y N 2.345 122.467 120.300 -0.298 0.000 2.341 134 Y HA 0.570 5.119 4.550 -0.002 0.000 0.337 134 Y C 0.449 176.264 175.900 -0.141 0.000 1.014 134 Y CA -0.691 57.285 58.100 -0.207 0.000 1.111 134 Y CB 1.654 39.969 38.460 -0.241 0.000 1.194 134 Y HN 0.598 nan 8.280 nan 0.000 0.462 135 E N 3.319 123.553 120.200 0.057 0.000 2.216 135 E HA 0.250 4.599 4.350 -0.001 0.000 0.260 135 E C -0.960 175.703 176.600 0.105 0.000 0.880 135 E CA -0.889 55.561 56.400 0.083 0.000 0.765 135 E CB 1.035 30.797 29.700 0.103 0.000 1.174 135 E HN 0.605 nan 8.360 nan 0.000 0.417 136 N N 3.769 122.536 118.700 0.111 0.000 2.705 136 N HA -0.250 4.489 4.740 -0.001 0.000 0.255 136 N C -0.451 175.118 175.510 0.099 0.000 1.008 136 N CA 1.328 54.434 53.050 0.093 0.000 0.742 136 N CB -0.986 37.547 38.487 0.076 0.000 0.906 136 N HN 0.842 nan 8.380 nan 0.000 0.541 137 K N -3.106 117.376 120.400 0.136 0.000 3.529 137 K HA -0.289 4.030 4.320 -0.001 0.000 0.313 137 K C 0.321 177.064 176.600 0.238 0.000 1.316 137 K CA 1.424 57.806 56.287 0.159 0.000 0.988 137 K CB -0.543 32.000 32.500 0.072 0.000 1.252 137 K HN 0.472 nan 8.250 nan 0.000 0.438 138 R N 2.127 122.736 120.500 0.180 0.000 2.229 138 R HA 0.143 4.482 4.340 -0.001 0.000 0.328 138 R C -0.472 175.825 176.300 -0.005 0.000 1.009 138 R CA -0.209 55.957 56.100 0.110 0.000 0.864 138 R CB 0.617 30.944 30.300 0.045 0.000 1.085 138 R HN 0.214 nan 8.270 nan 0.000 0.453 139 N N 2.839 121.439 118.700 -0.166 0.000 2.400 139 N HA -0.060 4.679 4.740 -0.001 0.000 0.278 139 N C 0.671 176.009 175.510 -0.286 0.000 1.247 139 N CA -0.060 52.639 53.050 -0.585 0.000 0.970 139 N CB 0.674 38.795 38.487 -0.609 0.000 1.312 139 N HN 0.592 nan 8.380 nan 0.000 0.488 140 T N 1.409 115.824 114.554 -0.232 0.000 3.044 140 T HA 0.176 4.525 4.350 -0.001 0.000 0.255 140 T C 0.874 175.520 174.700 -0.089 0.000 1.073 140 T CA 0.169 62.202 62.100 -0.112 0.000 1.125 140 T CB 0.389 69.225 68.868 -0.052 0.000 0.908 140 T HN 0.455 nan 8.240 nan 0.000 0.480 141 I N 0.257 120.761 120.570 -0.110 0.000 2.918 141 I HA 0.569 4.739 4.170 -0.001 0.000 0.301 141 I C -1.884 174.198 176.117 -0.058 0.000 1.312 141 I CA -0.872 60.411 61.300 -0.028 0.000 1.007 141 I CB 2.338 40.382 38.000 0.073 0.000 1.281 141 I HN 0.062 nan 8.210 nan 0.000 0.440 142 S N 5.262 120.948 115.700 -0.024 0.000 2.549 142 S HA 0.827 5.297 4.470 -0.001 0.000 0.280 142 S C -1.190 173.397 174.600 -0.022 0.000 1.109 142 S CA -0.487 57.650 58.200 -0.106 0.000 0.905 142 S CB 1.947 65.045 63.200 -0.170 0.000 1.081 142 S HN 0.548 nan 8.310 nan 0.000 0.477 143 F N -0.720 119.024 119.950 -0.343 0.000 2.711 143 F HA 0.745 5.271 4.527 -0.001 0.000 0.313 143 F C -1.035 174.539 175.800 -0.378 0.000 1.141 143 F CA -1.051 56.680 58.000 -0.448 0.000 0.941 143 F CB 0.900 39.287 39.000 -1.021 0.000 1.349 143 F HN 0.395 nan 8.300 nan 0.000 0.464 144 E N 1.521 121.592 120.200 -0.215 0.000 2.207 144 E HA 0.580 4.929 4.350 -0.001 0.000 0.270 144 E C -0.967 175.579 176.600 -0.091 0.000 0.927 144 E CA -1.239 55.017 56.400 -0.240 0.000 0.799 144 E CB 2.951 32.563 29.700 -0.147 0.000 1.172 144 E HN 0.690 nan 8.360 nan 0.000 0.404 145 V N -0.233 119.599 119.914 -0.137 0.000 2.975 145 V HA 0.517 4.636 4.120 -0.001 0.000 0.318 145 V C -0.610 175.453 176.094 -0.050 0.000 1.077 145 V CA -0.762 61.522 62.300 -0.027 0.000 1.000 145 V CB 1.568 33.391 31.823 -0.001 0.000 1.066 145 V HN 0.624 nan 8.190 nan 0.000 0.452 146 Q N 0.861 120.642 119.800 -0.031 0.000 2.345 146 Q HA 0.725 5.064 4.340 -0.001 0.000 0.268 146 Q C -0.604 175.364 176.000 -0.053 0.000 1.054 146 Q CA -0.390 55.389 55.803 -0.039 0.000 0.835 146 Q CB 2.171 30.896 28.738 -0.022 0.000 1.339 146 Q HN 0.998 nan 8.270 nan 0.000 0.447 147 T N -0.428 114.108 114.554 -0.029 0.000 2.909 147 T HA 0.173 4.522 4.350 -0.001 0.000 0.299 147 T C -0.496 174.246 174.700 0.070 0.000 1.073 147 T CA -0.748 61.330 62.100 -0.036 0.000 0.999 147 T CB 0.907 69.727 68.868 -0.080 0.000 1.098 147 T HN 0.715 nan 8.240 nan 0.000 0.477 148 D N 2.584 122.996 120.400 0.020 0.000 2.371 148 D HA 0.074 4.714 4.640 -0.001 0.000 0.234 148 D C 0.137 176.290 176.300 -0.246 0.000 1.049 148 D CA 0.363 54.381 54.000 0.030 0.000 0.907 148 D CB 0.040 40.820 40.800 -0.034 0.000 0.891 148 D HN 0.395 nan 8.370 nan 0.000 0.531 149 K N -0.009 120.274 120.400 -0.195 0.000 2.316 149 K HA 0.319 4.638 4.320 -0.001 0.000 0.251 149 K C 0.721 177.124 176.600 -0.328 0.000 0.934 149 K CA -0.776 55.275 56.287 -0.394 0.000 0.802 149 K CB 2.436 34.784 32.500 -0.252 0.000 1.171 149 K HN -0.247 nan 8.250 nan 0.000 0.426 150 K N 0.216 120.331 120.400 -0.474 0.000 2.076 150 K HA 0.000 4.319 4.320 -0.001 0.000 0.204 150 K C 0.772 177.314 176.600 -0.098 0.000 1.051 150 K CA 0.678 56.809 56.287 -0.261 0.000 0.949 150 K CB 0.209 32.531 32.500 -0.296 0.000 0.726 150 K HN 0.259 nan 8.250 nan 0.000 0.443 151 S N 1.513 117.145 115.700 -0.113 0.000 2.461 151 S HA 0.306 4.775 4.470 -0.001 0.000 0.322 151 S C -1.060 173.503 174.600 -0.063 0.000 1.063 151 S CA -0.668 57.500 58.200 -0.054 0.000 1.120 151 S CB 0.923 64.101 63.200 -0.037 0.000 0.968 151 S HN 0.052 nan 8.310 nan 0.000 0.467 152 V N 5.709 125.598 119.914 -0.041 0.000 2.628 152 V HA 0.683 4.803 4.120 -0.001 0.000 0.306 152 V C 0.310 176.381 176.094 -0.038 0.000 1.045 152 V CA -0.562 61.705 62.300 -0.056 0.000 0.905 152 V CB 2.050 33.840 31.823 -0.055 0.000 0.997 152 V HN 1.004 nan 8.190 nan 0.000 0.436 153 T N 3.873 118.394 114.554 -0.055 0.000 2.940 153 T HA 0.315 4.664 4.350 -0.001 0.000 0.309 153 T C 1.328 176.011 174.700 -0.027 0.000 1.056 153 T CA 0.228 62.301 62.100 -0.044 0.000 1.137 153 T CB 1.233 70.067 68.868 -0.057 0.000 0.976 153 T HN 1.286 nan 8.240 nan 0.000 0.547 154 A N 1.529 124.328 122.820 -0.036 0.000 2.024 154 A HA -0.150 4.169 4.320 -0.001 0.000 0.220 154 A C 2.406 180.055 177.584 0.108 0.000 1.164 154 A CA 1.832 53.805 52.037 -0.108 0.000 0.643 154 A CB -0.942 17.872 19.000 -0.311 0.000 0.806 154 A HN 1.014 nan 8.150 nan 0.000 0.451 155 Q N -0.152 119.641 119.800 -0.013 0.000 2.046 155 Q HA -0.250 4.089 4.340 -0.001 0.000 0.200 155 Q C 2.071 178.036 176.000 -0.059 0.000 0.975 155 Q CA 1.889 57.512 55.803 -0.300 0.000 0.836 155 Q CB -0.282 28.013 28.738 -0.739 0.000 0.896 155 Q HN 0.789 nan 8.270 nan 0.000 0.428 156 E N 0.012 120.182 120.200 -0.050 0.000 2.130 156 E HA -0.213 4.136 4.350 -0.001 0.000 0.196 156 E C 1.945 178.489 176.600 -0.093 0.000 0.998 156 E CA 1.309 57.610 56.400 -0.164 0.000 0.806 156 E CB -0.100 29.340 29.700 -0.434 0.000 0.738 156 E HN 0.492 nan 8.360 nan 0.000 0.459 157 L N 0.361 121.622 121.223 0.064 0.000 2.162 157 L HA -0.069 4.271 4.340 -0.001 0.000 0.205 157 L C 2.420 179.446 176.870 0.259 0.000 1.086 157 L CA 0.896 55.824 54.840 0.146 0.000 0.778 157 L CB -0.364 41.855 42.059 0.267 0.000 0.928 157 L HN 0.192 nan 8.230 nan 0.000 0.446 158 D N 0.989 121.654 120.400 0.440 0.000 2.104 158 D HA -0.212 4.428 4.640 -0.001 0.000 0.194 158 D C 2.127 178.675 176.300 0.413 0.000 0.994 158 D CA 1.601 55.895 54.000 0.490 0.000 0.830 158 D CB 0.037 41.287 40.800 0.749 0.000 0.959 158 D HN 0.253 nan 8.370 nan 0.000 0.452 159 I N -0.048 120.789 120.570 0.445 0.000 2.233 159 I HA -0.201 3.968 4.170 -0.001 0.000 0.243 159 I C 2.457 178.828 176.117 0.424 0.000 1.093 159 I CA 0.877 62.529 61.300 0.586 0.000 1.380 159 I CB -0.121 38.205 38.000 0.543 0.000 1.067 159 I HN -0.032 nan 8.210 nan 0.000 0.413 160 K N 0.938 121.502 120.400 0.273 0.000 2.063 160 K HA -0.200 4.119 4.320 -0.001 0.000 0.208 160 K C 2.243 179.022 176.600 0.298 0.000 1.048 160 K CA 1.671 58.090 56.287 0.220 0.000 0.928 160 K CB -0.341 32.210 32.500 0.085 0.000 0.713 160 K HN 0.324 nan 8.250 nan 0.000 0.442 161 A N 1.648 124.643 122.820 0.291 0.000 1.902 161 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 161 A C 2.058 179.851 177.584 0.349 0.000 1.181 161 A CA 1.379 53.649 52.037 0.388 0.000 0.623 161 A CB -0.344 18.775 19.000 0.199 0.000 0.818 161 A HN 0.214 nan 8.150 nan 0.000 0.443 162 R N -0.956 119.690 120.500 0.242 0.000 2.093 162 R HA -0.082 4.257 4.340 -0.001 0.000 0.224 162 R C 2.149 178.571 176.300 0.202 0.000 1.101 162 R CA 1.192 57.375 56.100 0.140 0.000 0.979 162 R CB -0.478 29.813 30.300 -0.015 0.000 0.877 162 R HN 0.655 nan 8.270 nan 0.000 0.441 163 N N 1.124 120.003 118.700 0.299 0.000 2.036 163 N HA -0.235 4.505 4.740 -0.001 0.000 0.195 163 N C 1.544 177.142 175.510 0.146 0.000 1.037 163 N CA 1.465 54.672 53.050 0.260 0.000 0.855 163 N CB -0.304 38.361 38.487 0.297 0.000 1.033 163 N HN 0.134 nan 8.380 nan 0.000 0.423 164 F N 0.734 120.667 119.950 -0.028 0.000 2.091 164 F HA -0.116 4.410 4.527 -0.001 0.000 0.299 164 F C 1.878 177.500 175.800 -0.297 0.000 1.103 164 F CA 1.439 59.293 58.000 -0.242 0.000 1.228 164 F CB -0.273 38.380 39.000 -0.579 0.000 0.984 164 F HN 0.093 nan 8.300 nan 0.000 0.477 165 L N -0.257 120.944 121.223 -0.036 0.000 2.217 165 L HA -0.164 4.175 4.340 -0.001 0.000 0.211 165 L C 2.343 179.106 176.870 -0.178 0.000 1.107 165 L CA 0.722 55.478 54.840 -0.140 0.000 0.783 165 L CB -0.507 41.516 42.059 -0.060 0.000 0.919 165 L HN 0.239 nan 8.230 nan 0.000 0.442 166 I N -0.057 120.450 120.570 -0.105 0.000 2.202 166 I HA -0.276 3.893 4.170 -0.001 0.000 0.242 166 I C 2.125 178.189 176.117 -0.088 0.000 1.091 166 I CA 1.127 62.396 61.300 -0.052 0.000 1.368 166 I CB -0.244 37.808 38.000 0.087 0.000 1.058 166 I HN 0.327 nan 8.210 nan 0.000 0.410 167 N N 0.787 119.393 118.700 -0.156 0.000 2.171 167 N HA -0.126 4.614 4.740 -0.001 0.000 0.184 167 N C 1.724 177.057 175.510 -0.295 0.000 1.021 167 N CA 1.219 54.153 53.050 -0.194 0.000 0.854 167 N CB -0.064 38.301 38.487 -0.203 0.000 0.994 167 N HN 0.201 nan 8.380 nan 0.000 0.426 168 K N 0.126 120.224 120.400 -0.504 0.000 2.334 168 K HA 0.229 4.549 4.320 -0.001 0.000 0.195 168 K C 0.753 177.192 176.600 -0.268 0.000 1.045 168 K CA 0.642 56.626 56.287 -0.505 0.000 1.004 168 K CB 0.591 32.498 32.500 -0.988 0.000 0.837 168 K HN -0.034 nan 8.250 nan 0.000 0.510 169 K N 0.444 120.729 120.400 -0.193 0.000 2.501 169 K HA 0.209 4.528 4.320 -0.001 0.000 0.204 169 K C -0.636 175.990 176.600 0.044 0.000 1.067 169 K CA -0.078 56.192 56.287 -0.028 0.000 1.060 169 K CB 0.901 33.432 32.500 0.052 0.000 0.873 169 K HN 0.039 nan 8.250 nan 0.000 0.540 170 N N 1.743 120.433 118.700 -0.017 0.000 2.708 170 N HA -0.214 4.525 4.740 -0.001 0.000 0.249 170 N C 0.997 176.544 175.510 0.062 0.000 1.097 170 N CA 0.538 53.599 53.050 0.019 0.000 0.710 170 N CB -1.357 37.135 38.487 0.007 0.000 1.032 170 N HN 0.218 nan 8.380 nan 0.000 0.551 171 L N -0.462 120.762 121.223 0.003 0.000 2.034 171 L HA -0.160 4.180 4.340 -0.001 0.000 0.217 171 L C 0.334 177.046 176.870 -0.264 0.000 1.077 171 L CA 1.947 56.697 54.840 -0.151 0.000 0.769 171 L CB -0.230 41.540 42.059 -0.482 0.000 0.890 171 L HN 0.341 nan 8.230 nan 0.000 0.435 172 Y N -0.816 119.545 120.300 0.102 0.000 2.425 172 Y HA 0.546 5.095 4.550 -0.001 0.000 0.344 172 Y C 0.339 176.288 175.900 0.081 0.000 0.969 172 Y CA -1.188 56.956 58.100 0.073 0.000 1.052 172 Y CB 1.330 39.819 38.460 0.049 0.000 1.215 172 Y HN 0.068 nan 8.280 nan 0.000 0.451 173 E N 1.118 121.463 120.200 0.241 0.000 2.390 173 E HA 0.225 4.574 4.350 -0.001 0.000 0.249 173 E C -0.005 176.721 176.600 0.210 0.000 0.981 173 E CA -0.824 55.696 56.400 0.200 0.000 0.860 173 E CB 1.203 30.993 29.700 0.150 0.000 1.278 173 E HN 0.617 nan 8.360 nan 0.000 0.416 174 F N 1.302 121.309 119.950 0.095 0.000 2.134 174 F HA -0.153 4.371 4.527 -0.006 0.000 0.299 174 F C 1.517 177.368 175.800 0.086 0.000 1.097 174 F CA 1.764 59.816 58.000 0.086 0.000 1.264 174 F CB 0.142 39.182 39.000 0.065 0.000 1.001 174 F HN 0.313 nan 8.300 nan 0.000 0.479 175 N N -1.134 117.616 118.700 0.084 0.000 2.245 175 N HA 0.000 4.739 4.740 -0.001 0.000 0.185 175 N C 1.020 176.538 175.510 0.013 0.000 1.036 175 N CA 1.086 54.138 53.050 0.002 0.000 0.857 175 N CB 0.055 38.609 38.487 0.112 0.000 1.015 175 N HN 0.253 nan 8.380 nan 0.000 0.436 176 S N -1.095 114.649 115.700 0.074 0.000 3.642 176 S HA 0.510 4.979 4.470 -0.001 0.000 0.312 176 S C -1.382 173.296 174.600 0.129 0.000 1.117 176 S CA -0.480 57.782 58.200 0.104 0.000 1.104 176 S CB 1.037 64.285 63.200 0.081 0.000 1.397 176 S HN 0.172 nan 8.310 nan 0.000 0.756 177 S N 0.186 115.958 115.700 0.121 0.000 2.541 177 S HA 0.613 5.082 4.470 -0.001 0.000 0.271 177 S C -2.535 172.076 174.600 0.017 0.000 1.133 177 S CA -1.182 57.094 58.200 0.127 0.000 0.876 177 S CB 1.505 64.844 63.200 0.231 0.000 1.105 177 S HN 0.395 nan 8.310 nan 0.000 0.470 178 P HA 0.083 nan 4.420 nan 0.000 0.223 178 P C -0.550 176.473 177.300 -0.463 0.000 1.151 178 P CA 0.940 63.825 63.100 -0.359 0.000 0.787 178 P CB -0.187 31.134 31.700 -0.630 0.000 0.788 179 Y N -0.626 119.687 120.300 0.022 0.000 2.334 179 Y HA 0.213 4.762 4.550 -0.001 0.000 0.328 179 Y C 1.924 177.857 175.900 0.055 0.000 1.130 179 Y CA -0.588 57.528 58.100 0.026 0.000 1.163 179 Y CB 1.106 39.568 38.460 0.003 0.000 1.207 179 Y HN -0.226 nan 8.280 nan 0.000 0.471 180 E N 1.067 121.388 120.200 0.202 0.000 2.060 180 E HA -0.007 4.342 4.350 -0.001 0.000 0.189 180 E C 0.038 176.745 176.600 0.179 0.000 0.974 180 E CA 1.091 57.585 56.400 0.157 0.000 0.808 180 E CB 0.221 29.990 29.700 0.114 0.000 0.768 180 E HN 0.679 nan 8.360 nan 0.000 0.453 181 T N -2.612 112.052 114.554 0.182 0.000 2.906 181 T HA 0.809 5.158 4.350 -0.001 0.000 0.295 181 T C -0.031 174.756 174.700 0.145 0.000 1.075 181 T CA -0.591 61.613 62.100 0.172 0.000 1.005 181 T CB 1.870 70.829 68.868 0.152 0.000 1.136 181 T HN 0.175 nan 8.240 nan 0.000 0.498 182 G N 0.933 109.826 108.800 0.155 0.000 2.753 182 G HA2 0.630 4.589 3.960 -0.001 0.000 0.297 182 G HA3 0.630 4.589 3.960 -0.001 0.000 0.297 182 G C -1.724 173.308 174.900 0.221 0.000 1.430 182 G CA -1.023 44.124 45.100 0.079 0.000 1.040 182 G HN 1.066 nan 8.290 nan 0.000 0.530 183 Y N 0.456 120.804 120.300 0.081 0.000 2.553 183 Y HA 0.799 5.347 4.550 -0.002 0.000 0.347 183 Y C -0.978 175.004 175.900 0.136 0.000 1.019 183 Y CA -1.805 56.389 58.100 0.155 0.000 1.032 183 Y CB 2.003 40.533 38.460 0.118 0.000 1.284 183 Y HN 0.581 nan 8.280 nan 0.000 0.466 184 I N 3.929 124.679 120.570 0.301 0.000 2.339 184 I HA 0.426 4.595 4.170 -0.001 0.000 0.290 184 I C -1.074 175.139 176.117 0.160 0.000 0.994 184 I CA -0.793 60.562 61.300 0.092 0.000 1.191 184 I CB 0.924 38.966 38.000 0.069 0.000 1.343 184 I HN 0.836 nan 8.210 nan 0.000 0.458 185 K N 7.611 128.021 120.400 0.016 0.000 2.307 185 K HA 0.417 4.736 4.320 -0.001 0.000 0.263 185 K C -1.707 174.717 176.600 -0.294 0.000 0.973 185 K CA -0.529 55.781 56.287 0.038 0.000 0.846 185 K CB 0.938 33.565 32.500 0.210 0.000 1.100 185 K HN 0.414 nan 8.250 nan 0.000 0.438 186 F N 4.638 124.298 119.950 -0.484 0.000 2.399 186 F HA 0.449 4.975 4.527 -0.002 0.000 0.334 186 F C 0.125 175.700 175.800 -0.374 0.000 1.097 186 F CA -0.710 56.962 58.000 -0.546 0.000 1.076 186 F CB 1.012 39.422 39.000 -0.984 0.000 1.162 186 F HN 0.277 nan 8.300 nan 0.000 0.495 187 I N 2.281 122.841 120.570 -0.016 0.000 2.468 187 I HA 0.270 4.439 4.170 -0.001 0.000 0.284 187 I C -0.513 175.639 176.117 0.059 0.000 1.038 187 I CA -0.487 60.826 61.300 0.022 0.000 1.083 187 I CB 1.499 39.500 38.000 0.002 0.000 1.223 187 I HN 0.565 nan 8.210 nan 0.000 0.443 188 E N 3.529 123.788 120.200 0.099 0.000 2.280 188 E HA 0.173 4.522 4.350 -0.001 0.000 0.264 188 E C 0.368 177.009 176.600 0.069 0.000 1.064 188 E CA -0.538 55.926 56.400 0.106 0.000 0.900 188 E CB 0.869 30.658 29.700 0.149 0.000 1.123 188 E HN 0.627 nan 8.360 nan 0.000 0.418 189 N N 0.932 119.667 118.700 0.057 0.000 2.573 189 N HA -0.168 4.571 4.740 -0.001 0.000 0.187 189 N C 0.471 176.002 175.510 0.035 0.000 1.107 189 N CA 0.726 53.799 53.050 0.038 0.000 0.918 189 N CB -0.270 38.236 38.487 0.032 0.000 0.966 189 N HN 0.368 nan 8.380 nan 0.000 0.448 190 N N -1.814 116.912 118.700 0.044 0.000 2.230 190 N HA 0.234 4.974 4.740 -0.001 0.000 0.202 190 N C 1.112 176.646 175.510 0.040 0.000 1.119 190 N CA 0.195 53.267 53.050 0.038 0.000 0.851 190 N CB 0.271 38.781 38.487 0.039 0.000 0.990 190 N HN 0.243 nan 8.380 nan 0.000 0.497 191 G N 0.182 109.009 108.800 0.045 0.000 2.284 191 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.230 191 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.230 191 G C -0.005 174.933 174.900 0.064 0.000 1.021 191 G CA -0.014 45.113 45.100 0.045 0.000 0.619 191 G HN 0.670 nan 8.290 nan 0.000 0.510 192 N N 1.905 120.654 118.700 0.083 0.000 2.447 192 N HA 0.443 5.182 4.740 -0.001 0.000 0.263 192 N C 0.468 176.079 175.510 0.168 0.000 1.226 192 N CA 1.329 54.452 53.050 0.122 0.000 0.906 192 N CB 0.563 39.129 38.487 0.131 0.000 1.060 192 N HN 0.709 nan 8.380 nan 0.000 0.468 193 T N 0.927 115.588 114.554 0.178 0.000 2.912 193 T HA 0.759 5.108 4.350 -0.001 0.000 0.288 193 T C -0.503 174.388 174.700 0.318 0.000 1.030 193 T CA -0.837 61.373 62.100 0.182 0.000 1.020 193 T CB 0.672 69.608 68.868 0.113 0.000 1.056 193 T HN 0.402 nan 8.240 nan 0.000 0.480 194 F N -0.553 119.467 119.950 0.116 0.000 2.654 194 F HA 0.841 5.367 4.527 -0.002 0.000 0.308 194 F C -1.625 174.240 175.800 0.109 0.000 1.108 194 F CA -1.524 56.494 58.000 0.029 0.000 0.957 194 F CB 1.320 40.254 39.000 -0.110 0.000 1.309 194 F HN 0.906 nan 8.300 nan 0.000 0.446 195 W N 0.994 122.296 121.300 0.004 0.000 3.031 195 W HA 0.748 5.407 4.660 -0.002 0.000 0.337 195 W C -2.657 173.875 176.519 0.022 0.000 1.187 195 W CA -1.874 55.440 57.345 -0.052 0.000 1.166 195 W CB 0.843 30.322 29.460 0.032 0.000 1.437 195 W HN 0.754 nan 8.180 nan 0.000 0.551 196 Y N 0.902 121.535 120.300 0.555 0.000 2.462 196 Y HA 0.164 4.713 4.550 -0.001 0.000 0.346 196 Y C 0.288 176.508 175.900 0.533 0.000 0.976 196 Y CA -1.186 57.130 58.100 0.360 0.000 1.044 196 Y CB 2.024 40.666 38.460 0.302 0.000 1.230 196 Y HN 0.262 nan 8.280 nan 0.000 0.455 197 D N 2.884 123.644 120.400 0.601 0.000 2.383 197 D HA 0.117 4.756 4.640 -0.001 0.000 0.252 197 D C 0.188 176.797 176.300 0.516 0.000 1.166 197 D CA 0.279 54.588 54.000 0.514 0.000 0.879 197 D CB 1.194 42.166 40.800 0.287 0.000 1.164 197 D HN 0.652 nan 8.370 nan 0.000 0.462 198 M N 2.489 122.351 119.600 0.436 0.000 2.502 198 M HA 0.096 4.576 4.480 -0.001 0.000 0.243 198 M C 0.190 176.689 176.300 0.332 0.000 1.130 198 M CA 0.229 55.766 55.300 0.394 0.000 1.055 198 M CB 0.340 33.099 32.600 0.265 0.000 1.457 198 M HN 0.186 nan 8.290 nan 0.000 0.488 199 M N 1.705 121.493 119.600 0.313 0.000 2.423 199 M HA 0.449 4.928 4.480 -0.001 0.000 0.335 199 M C -2.373 174.015 176.300 0.147 0.000 1.177 199 M CA -2.687 52.731 55.300 0.198 0.000 1.038 199 M CB 0.722 33.469 32.600 0.245 0.000 1.641 199 M HN -0.219 nan 8.290 nan 0.000 0.455 200 P HA 0.286 nan 4.420 nan 0.000 0.274 200 P C -0.877 176.272 177.300 -0.253 0.000 1.237 200 P CA -0.424 62.456 63.100 -0.366 0.000 0.793 200 P CB 0.451 31.443 31.700 -1.180 0.000 0.977 201 A N 3.419 126.065 122.820 -0.289 0.000 2.366 201 A HA 0.452 4.772 4.320 -0.001 0.000 0.249 201 A C -2.033 175.522 177.584 -0.049 0.000 1.084 201 A CA -1.142 50.583 52.037 -0.521 0.000 0.794 201 A CB -1.572 17.242 19.000 -0.309 0.000 1.034 201 A HN 0.427 nan 8.150 nan 0.000 0.491 202 P HA 0.444 nan 4.420 nan 0.000 0.270 202 P C 0.660 178.044 177.300 0.139 0.000 1.223 202 P CA 1.324 64.494 63.100 0.117 0.000 0.785 202 P CB 0.507 32.252 31.700 0.074 0.000 0.923 203 G N 1.153 110.011 108.800 0.097 0.000 2.396 203 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.254 203 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.254 203 G C -0.162 174.688 174.900 -0.084 0.000 1.248 203 G CA 0.104 45.222 45.100 0.029 0.000 1.033 203 G HN 0.421 nan 8.290 nan 0.000 0.502 204 D N -0.180 120.171 120.400 -0.082 0.000 2.417 204 D HA 0.257 4.896 4.640 -0.001 0.000 0.207 204 D C 0.645 176.890 176.300 -0.091 0.000 1.075 204 D CA 0.575 54.455 54.000 -0.200 0.000 0.851 204 D CB 0.227 40.959 40.800 -0.113 0.000 0.976 204 D HN 0.216 nan 8.370 nan 0.000 0.505 205 K N 0.241 120.707 120.400 0.110 0.000 2.259 205 K HA 0.352 4.671 4.320 -0.001 0.000 0.249 205 K C -1.295 175.556 176.600 0.417 0.000 0.942 205 K CA -0.836 55.569 56.287 0.198 0.000 0.816 205 K CB 1.966 34.524 32.500 0.098 0.000 1.155 205 K HN -0.078 nan 8.250 nan 0.000 0.428 206 F N 2.248 122.318 119.950 0.200 0.000 2.460 206 F HA 0.221 4.746 4.527 -0.004 0.000 0.341 206 F C -0.449 175.362 175.800 0.019 0.000 1.130 206 F CA -1.259 56.789 58.000 0.079 0.000 0.962 206 F CB 1.082 40.039 39.000 -0.072 0.000 1.171 206 F HN 0.333 nan 8.300 nan 0.000 0.436 207 D N 5.410 125.506 120.400 -0.505 0.000 2.365 207 D HA 0.130 4.769 4.640 -0.001 0.000 0.237 207 D C 0.743 176.518 176.300 -0.875 0.000 1.190 207 D CA 0.337 54.036 54.000 -0.502 0.000 0.867 207 D CB 1.253 41.895 40.800 -0.263 0.000 1.050 207 D HN 0.799 nan 8.370 nan 0.000 0.491 208 Q N 1.747 121.106 119.800 -0.735 0.000 2.016 208 Q HA -0.136 4.204 4.340 -0.001 0.000 0.200 208 Q C 1.849 177.609 176.000 -0.401 0.000 0.978 208 Q CA 1.136 56.608 55.803 -0.552 0.000 0.833 208 Q CB -0.146 28.487 28.738 -0.176 0.000 0.895 208 Q HN 0.473 nan 8.270 nan 0.000 0.427 209 S N 0.749 116.057 115.700 -0.654 0.000 2.372 209 S HA -0.273 4.196 4.470 -0.001 0.000 0.227 209 S C 1.926 176.359 174.600 -0.278 0.000 1.044 209 S CA 1.894 59.656 58.200 -0.731 0.000 1.050 209 S CB -0.133 62.651 63.200 -0.693 0.000 0.901 209 S HN 0.264 nan 8.310 nan 0.000 0.447 210 K N -1.220 119.018 120.400 -0.270 0.000 2.103 210 K HA -0.101 4.218 4.320 -0.001 0.000 0.204 210 K C 2.068 178.529 176.600 -0.231 0.000 1.052 210 K CA 1.293 57.448 56.287 -0.220 0.000 0.945 210 K CB -0.371 32.034 32.500 -0.159 0.000 0.722 210 K HN 0.564 nan 8.250 nan 0.000 0.443 211 Y N 1.206 121.319 120.300 -0.312 0.000 2.163 211 Y HA -0.120 4.430 4.550 -0.000 0.000 0.288 211 Y C 1.511 177.276 175.900 -0.226 0.000 1.136 211 Y CA 1.438 59.430 58.100 -0.181 0.000 1.147 211 Y CB -0.073 38.363 38.460 -0.040 0.000 0.987 211 Y HN -0.024 nan 8.280 nan 0.000 0.509 212 L N 0.127 121.247 121.223 -0.171 0.000 2.456 212 L HA -0.193 4.146 4.340 -0.001 0.000 0.224 212 L C 2.487 179.020 176.870 -0.562 0.000 1.148 212 L CA 1.052 55.789 54.840 -0.172 0.000 0.825 212 L CB -0.438 41.824 42.059 0.338 0.000 0.937 212 L HN 0.413 nan 8.230 nan 0.000 0.450 213 M N 0.480 119.557 119.600 -0.872 0.000 2.296 213 M HA -0.215 4.264 4.480 -0.001 0.000 0.265 213 M C 2.418 178.300 176.300 -0.697 0.000 1.064 213 M CA 1.360 55.917 55.300 -1.238 0.000 1.109 213 M CB -0.031 32.081 32.600 -0.813 0.000 1.396 213 M HN 0.370 nan 8.290 nan 0.000 0.430 214 M N -0.990 118.214 119.600 -0.661 0.000 2.252 214 M HA -0.267 4.213 4.480 -0.001 0.000 0.257 214 M C 0.750 176.766 176.300 -0.475 0.000 1.077 214 M CA 1.966 56.895 55.300 -0.618 0.000 1.066 214 M CB -1.215 30.880 32.600 -0.842 0.000 1.380 214 M HN 0.309 nan 8.290 nan 0.000 0.412 215 Y N 1.368 121.491 120.300 -0.294 0.000 2.482 215 Y HA 0.077 4.627 4.550 -0.001 0.000 0.270 215 Y C 2.148 178.036 175.900 -0.021 0.000 1.152 215 Y CA 0.316 58.338 58.100 -0.130 0.000 1.292 215 Y CB -0.622 37.832 38.460 -0.011 0.000 1.070 215 Y HN 0.592 nan 8.280 nan 0.000 0.528 216 N N 0.765 119.530 118.700 0.108 0.000 2.258 216 N HA -0.249 4.490 4.740 -0.001 0.000 0.187 216 N C 1.119 176.693 175.510 0.107 0.000 1.012 216 N CA 1.356 54.509 53.050 0.172 0.000 0.870 216 N CB -0.482 38.108 38.487 0.173 0.000 0.977 216 N HN 0.353 nan 8.380 nan 0.000 0.434 217 D N 0.489 120.914 120.400 0.042 0.000 2.350 217 D HA -0.219 4.420 4.640 -0.001 0.000 0.216 217 D C 0.418 176.737 176.300 0.032 0.000 0.968 217 D CA 0.629 54.639 54.000 0.017 0.000 0.894 217 D CB -0.894 39.882 40.800 -0.040 0.000 0.909 217 D HN 0.423 nan 8.370 nan 0.000 0.520 218 N N -0.824 117.910 118.700 0.058 0.000 2.693 218 N HA -0.285 4.454 4.740 -0.001 0.000 0.249 218 N C -0.751 174.761 175.510 0.003 0.000 1.119 218 N CA 0.963 54.034 53.050 0.035 0.000 0.717 218 N CB -1.125 37.387 38.487 0.042 0.000 1.071 218 N HN 0.302 nan 8.380 nan 0.000 0.555 219 K N 0.676 121.061 120.400 -0.026 0.000 2.504 219 K HA 0.036 4.355 4.320 -0.001 0.000 0.278 219 K C -0.156 176.406 176.600 -0.064 0.000 1.025 219 K CA 0.924 57.151 56.287 -0.100 0.000 1.093 219 K CB 0.186 32.544 32.500 -0.237 0.000 0.873 219 K HN 0.304 nan 8.250 nan 0.000 0.483 220 T N 0.859 115.384 114.554 -0.049 0.000 2.932 220 T HA 0.703 5.052 4.350 -0.001 0.000 0.289 220 T C -0.231 174.470 174.700 0.002 0.000 1.039 220 T CA -0.584 61.504 62.100 -0.019 0.000 1.024 220 T CB 1.423 70.288 68.868 -0.004 0.000 1.090 220 T HN 0.480 nan 8.240 nan 0.000 0.496 221 V N -1.435 118.494 119.914 0.025 0.000 3.130 221 V HA 0.733 4.852 4.120 -0.001 0.000 0.310 221 V C -1.134 174.990 176.094 0.049 0.000 1.158 221 V CA -1.288 61.052 62.300 0.066 0.000 1.029 221 V CB 1.787 33.685 31.823 0.125 0.000 1.057 221 V HN 1.013 nan 8.190 nan 0.000 0.436 222 D N 1.411 121.846 120.400 0.058 0.000 2.339 222 D HA 0.369 5.008 4.640 -0.001 0.000 0.241 222 D C 1.372 177.705 176.300 0.056 0.000 1.183 222 D CA 0.483 54.509 54.000 0.044 0.000 0.859 222 D CB 1.705 42.530 40.800 0.042 0.000 1.067 222 D HN 0.825 nan 8.370 nan 0.000 0.484 223 S N 4.001 119.734 115.700 0.056 0.000 2.399 223 S HA -0.284 4.186 4.470 -0.001 0.000 0.231 223 S C 1.699 176.336 174.600 0.062 0.000 1.022 223 S CA 1.012 59.252 58.200 0.067 0.000 0.983 223 S CB -0.434 62.818 63.200 0.086 0.000 0.803 223 S HN 0.713 nan 8.310 nan 0.000 0.480 224 K N 1.559 122.005 120.400 0.076 0.000 2.365 224 K HA 0.056 4.375 4.320 -0.001 0.000 0.199 224 K C 1.786 178.400 176.600 0.022 0.000 1.045 224 K CA 1.368 57.684 56.287 0.048 0.000 0.962 224 K CB -0.256 32.284 32.500 0.066 0.000 0.759 224 K HN 0.561 nan 8.250 nan 0.000 0.469 225 S N -0.134 115.584 115.700 0.030 0.000 2.589 225 S HA 0.118 4.588 4.470 -0.001 0.000 0.235 225 S C 0.566 175.179 174.600 0.022 0.000 1.051 225 S CA -0.513 57.699 58.200 0.020 0.000 0.978 225 S CB 0.183 63.399 63.200 0.026 0.000 0.929 225 S HN 0.092 nan 8.310 nan 0.000 0.523 226 V N 2.939 122.879 119.914 0.042 0.000 2.872 226 V HA 0.287 4.406 4.120 -0.001 0.000 0.307 226 V C -0.487 175.611 176.094 0.007 0.000 1.072 226 V CA 0.113 62.449 62.300 0.060 0.000 1.148 226 V CB 0.774 32.680 31.823 0.138 0.000 0.954 226 V HN 0.419 nan 8.190 nan 0.000 0.490 227 K N 6.759 127.151 120.400 -0.013 0.000 2.182 227 K HA 0.614 4.933 4.320 -0.001 0.000 0.262 227 K C -1.027 175.471 176.600 -0.169 0.000 0.957 227 K CA -0.419 55.819 56.287 -0.083 0.000 0.842 227 K CB 1.898 34.360 32.500 -0.062 0.000 1.099 227 K HN 0.563 nan 8.250 nan 0.000 0.438 228 I N 2.298 122.704 120.570 -0.273 0.000 2.433 228 I HA 0.252 4.421 4.170 -0.001 0.000 0.292 228 I C -0.362 175.551 176.117 -0.340 0.000 1.001 228 I CA -0.675 60.356 61.300 -0.449 0.000 1.119 228 I CB 1.806 39.457 38.000 -0.582 0.000 1.289 228 I HN 0.481 nan 8.210 nan 0.000 0.438 229 E N 5.335 125.354 120.200 -0.301 0.000 2.210 229 E HA 0.525 4.875 4.350 -0.001 0.000 0.266 229 E C -1.321 175.082 176.600 -0.329 0.000 0.883 229 E CA -0.805 55.452 56.400 -0.238 0.000 0.761 229 E CB 3.289 32.937 29.700 -0.087 0.000 1.156 229 E HN 0.227 nan 8.360 nan 0.000 0.412 230 V N 3.943 123.637 119.914 -0.368 0.000 2.370 230 V HA 0.203 4.322 4.120 -0.001 0.000 0.283 230 V C -0.488 175.312 176.094 -0.490 0.000 1.023 230 V CA -0.641 61.450 62.300 -0.347 0.000 0.857 230 V CB 0.962 32.657 31.823 -0.214 0.000 0.985 230 V HN 0.643 nan 8.190 nan 0.000 0.443 231 H N 6.248 125.016 119.070 -0.505 0.000 2.587 231 H HA 0.587 5.142 4.556 -0.002 0.000 0.325 231 H C -0.881 174.193 175.328 -0.422 0.000 1.012 231 H CA -0.363 55.366 56.048 -0.532 0.000 1.213 231 H CB 1.926 31.100 29.762 -0.979 0.000 1.431 231 H HN 0.417 nan 8.280 nan 0.000 0.492 232 L N 2.615 123.755 121.223 -0.138 0.000 2.381 232 L HA 0.423 4.762 4.340 -0.001 0.000 0.268 232 L C 0.339 177.233 176.870 0.040 0.000 0.997 232 L CA -0.847 53.914 54.840 -0.131 0.000 0.818 232 L CB 2.472 44.277 42.059 -0.423 0.000 1.310 232 L HN 0.580 nan 8.230 nan 0.000 0.416 233 T N -2.087 112.546 114.554 0.131 0.000 2.908 233 T HA 0.696 5.045 4.350 -0.001 0.000 0.290 233 T C -0.217 174.635 174.700 0.253 0.000 1.034 233 T CA -0.677 61.525 62.100 0.170 0.000 1.010 233 T CB 2.005 70.942 68.868 0.116 0.000 1.068 233 T HN 0.639 nan 8.240 nan 0.000 0.481 234 T N -0.967 113.690 114.554 0.172 0.000 2.925 234 T HA 0.503 4.852 4.350 -0.001 0.000 0.285 234 T C 0.089 174.818 174.700 0.048 0.000 1.021 234 T CA -1.052 61.098 62.100 0.083 0.000 1.042 234 T CB 1.506 70.382 68.868 0.013 0.000 1.037 234 T HN 0.719 nan 8.240 nan 0.000 0.481 235 K N 1.266 121.676 120.400 0.016 0.000 3.165 235 K HA 0.138 4.457 4.320 -0.001 0.000 0.259 235 K C -0.049 176.555 176.600 0.008 0.000 1.282 235 K CA -0.110 56.190 56.287 0.021 0.000 1.259 235 K CB -0.909 31.608 32.500 0.028 0.000 1.546 235 K HN 0.765 nan 8.250 nan 0.000 0.384 236 N N -0.732 117.973 118.700 0.008 0.000 2.900 236 N HA -0.233 4.506 4.740 -0.001 0.000 0.240 236 N C 0.059 175.569 175.510 0.001 0.000 0.953 236 N CA 1.298 54.352 53.050 0.008 0.000 0.950 236 N CB -0.975 37.521 38.487 0.015 0.000 1.102 236 N HN 0.665 nan 8.380 nan 0.000 0.593 237 G N 0.000 108.795 108.800 -0.008 0.000 5.446 237 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 237 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 237 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925