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 1axt_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPLS LPVSLGDQAS IScRSSSYGN TFLNWYLQKS GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYFcSQ GTHVPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 0.000 176.588 176.600 -0.019 0.000 1.382 1 E CA 0.000 56.388 56.400 -0.021 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 2 L N 4.743 125.956 121.223 -0.016 0.000 2.477 2 L HA 0.306 4.641 4.340 -0.008 0.000 0.272 2 L C -0.631 176.249 176.870 0.018 0.000 1.157 2 L CA 0.082 54.920 54.840 -0.003 0.000 0.889 2 L CB 0.559 42.637 42.059 0.032 0.000 1.158 2 L HN 0.375 nan 8.230 nan 0.000 0.473 3 V N 6.729 126.657 119.914 0.024 0.000 2.432 3 V HA 0.306 4.421 4.120 -0.008 0.000 0.275 3 V C 0.492 176.618 176.094 0.055 0.000 1.043 3 V CA -0.556 61.769 62.300 0.042 0.000 0.925 3 V CB 1.482 33.330 31.823 0.042 0.000 0.985 3 V HN 0.647 nan 8.190 nan 0.000 0.466 4 M N 4.033 123.671 119.600 0.062 0.000 2.114 4 M HA 0.390 4.865 4.480 -0.008 0.000 0.332 4 M C -0.231 176.129 176.300 0.099 0.000 1.014 4 M CA -0.120 55.221 55.300 0.069 0.000 0.956 4 M CB 1.180 33.804 32.600 0.040 0.000 1.551 4 M HN 0.542 nan 8.290 nan 0.000 0.427 5 T N 4.475 119.093 114.554 0.107 0.000 2.770 5 T HA 0.534 4.879 4.350 -0.008 0.000 0.283 5 T C 0.042 174.825 174.700 0.138 0.000 0.988 5 T CA -0.684 61.484 62.100 0.114 0.000 0.957 5 T CB 1.212 70.139 68.868 0.098 0.000 0.930 5 T HN 0.520 nan 8.240 nan 0.000 0.443 6 Q N 1.566 121.456 119.800 0.150 0.000 2.301 6 Q HA 0.795 5.130 4.340 -0.008 0.000 0.267 6 Q C -0.559 175.528 176.000 0.145 0.000 1.035 6 Q CA -1.208 54.703 55.803 0.181 0.000 0.856 6 Q CB 1.954 30.827 28.738 0.225 0.000 1.337 6 Q HN 0.701 nan 8.270 nan 0.000 0.450 7 T N -2.009 112.634 114.554 0.148 0.000 2.894 7 T HA 0.610 4.955 4.350 -0.008 0.000 0.309 7 T C -2.886 171.874 174.700 0.100 0.000 1.208 7 T CA -1.792 60.373 62.100 0.108 0.000 1.016 7 T CB 1.903 70.822 68.868 0.086 0.000 1.192 7 T HN 0.363 nan 8.240 nan 0.000 0.491 8 P HA 0.400 nan 4.420 nan 0.000 0.281 8 P C 0.777 178.120 177.300 0.071 0.000 1.281 8 P CA -0.910 62.228 63.100 0.064 0.000 0.811 8 P CB 1.427 33.155 31.700 0.047 0.000 1.154 9 L N -0.800 120.461 121.223 0.064 0.000 2.093 9 L HA -0.027 4.308 4.340 -0.008 0.000 0.208 9 L C 1.199 178.108 176.870 0.064 0.000 1.085 9 L CA 1.525 56.403 54.840 0.064 0.000 0.755 9 L CB -0.089 42.006 42.059 0.060 0.000 0.904 9 L HN 0.443 nan 8.230 nan 0.000 0.435 10 S N -0.808 114.929 115.700 0.062 0.000 2.571 10 S HA 0.466 4.931 4.470 -0.008 0.000 0.284 10 S C -1.176 173.462 174.600 0.064 0.000 1.128 10 S CA -0.659 57.582 58.200 0.070 0.000 0.970 10 S CB 1.692 64.932 63.200 0.067 0.000 1.039 10 S HN 0.031 nan 8.310 nan 0.000 0.485 11 L N 6.742 128.009 121.223 0.072 0.000 2.417 11 L HA 0.606 4.941 4.340 -0.008 0.000 0.259 11 L C -2.530 174.381 176.870 0.069 0.000 1.023 11 L CA -1.665 53.208 54.840 0.054 0.000 0.901 11 L CB 1.847 43.921 42.059 0.025 0.000 1.227 11 L HN 0.445 nan 8.230 nan 0.000 0.454 12 P HA 0.338 nan 4.420 nan 0.000 0.282 12 P C -1.143 176.194 177.300 0.062 0.000 1.262 12 P CA -0.087 63.073 63.100 0.100 0.000 0.773 12 P CB 1.522 33.293 31.700 0.120 0.000 0.879 13 V N 0.106 120.051 119.914 0.051 0.000 3.049 13 V HA 0.596 4.711 4.120 -0.008 0.000 0.309 13 V C -0.112 175.988 176.094 0.010 0.000 1.148 13 V CA -0.913 61.398 62.300 0.018 0.000 0.990 13 V CB 1.764 33.582 31.823 -0.009 0.000 1.039 13 V HN 0.406 nan 8.190 nan 0.000 0.430 14 S N 2.667 118.365 115.700 -0.005 0.000 2.610 14 S HA 0.671 5.136 4.470 -0.008 0.000 0.273 14 S C -0.028 174.555 174.600 -0.029 0.000 1.274 14 S CA -0.672 57.517 58.200 -0.018 0.000 1.023 14 S CB 1.060 64.249 63.200 -0.018 0.000 0.962 14 S HN 0.697 nan 8.310 nan 0.000 0.523 15 L N 2.156 123.359 121.223 -0.034 0.000 2.559 15 L HA 0.285 4.620 4.340 -0.008 0.000 0.274 15 L C 1.519 178.367 176.870 -0.038 0.000 1.205 15 L CA 0.492 55.310 54.840 -0.036 0.000 0.907 15 L CB -0.569 41.468 42.059 -0.037 0.000 1.153 15 L HN 1.089 nan 8.230 nan 0.000 0.490 16 G N 1.421 110.194 108.800 -0.045 0.000 2.195 16 G HA2 -0.219 3.736 3.960 -0.008 0.000 0.246 16 G HA3 -0.219 3.736 3.960 -0.008 0.000 0.246 16 G C 0.162 175.030 174.900 -0.053 0.000 0.984 16 G CA -0.145 44.926 45.100 -0.048 0.000 0.633 16 G HN 0.616 nan 8.290 nan 0.000 0.525 17 D N 0.120 120.488 120.400 -0.053 0.000 2.432 17 D HA 0.522 5.157 4.640 -0.008 0.000 0.258 17 D C 0.613 176.867 176.300 -0.076 0.000 1.146 17 D CA -0.060 53.907 54.000 -0.054 0.000 1.015 17 D CB 1.101 41.877 40.800 -0.041 0.000 1.107 17 D HN 0.395 nan 8.370 nan 0.000 0.529 18 Q N 0.098 119.853 119.800 -0.075 0.000 2.271 18 Q HA 0.568 4.903 4.340 -0.008 0.000 0.258 18 Q C -1.704 174.236 176.000 -0.099 0.000 0.936 18 Q CA -0.724 55.021 55.803 -0.097 0.000 0.909 18 Q CB 1.523 30.210 28.738 -0.084 0.000 1.253 18 Q HN 0.303 nan 8.270 nan 0.000 0.440 19 A N 3.125 125.863 122.820 -0.137 0.000 2.318 19 A HA 0.657 4.972 4.320 -0.008 0.000 0.324 19 A C -0.860 176.625 177.584 -0.164 0.000 1.170 19 A CA -0.603 51.349 52.037 -0.141 0.000 0.810 19 A CB 1.716 20.614 19.000 -0.168 0.000 1.198 19 A HN 0.684 nan 8.150 nan 0.000 0.484 20 S N 2.579 118.202 115.700 -0.129 0.000 2.519 20 S HA 0.732 5.197 4.470 -0.008 0.000 0.309 20 S C -0.848 173.683 174.600 -0.115 0.000 1.100 20 S CA -0.519 57.605 58.200 -0.126 0.000 1.059 20 S CB 0.159 63.313 63.200 -0.078 0.000 1.008 20 S HN 0.533 nan 8.310 nan 0.000 0.478 21 I N 3.533 124.007 120.570 -0.159 0.000 2.466 21 I HA 0.357 4.522 4.170 -0.008 0.000 0.289 21 I C -0.292 175.839 176.117 0.023 0.000 1.026 21 I CA -0.647 60.588 61.300 -0.108 0.000 1.078 21 I CB 2.312 40.158 38.000 -0.257 0.000 1.249 21 I HN 0.471 nan 8.210 nan 0.000 0.429 22 S N 4.435 120.233 115.700 0.163 0.000 2.451 22 S HA 0.432 4.897 4.470 -0.008 0.000 0.301 22 S C -0.810 174.023 174.600 0.388 0.000 1.116 22 S CA -0.507 57.847 58.200 0.257 0.000 1.093 22 S CB 1.633 64.926 63.200 0.155 0.000 1.017 22 S HN 0.724 nan 8.310 nan 0.000 0.482 23 c N 5.405 124.285 118.600 0.466 0.000 2.364 23 c HA 0.753 5.318 4.570 -0.008 0.000 0.324 23 c C -0.335 173.948 174.090 0.322 0.000 1.234 23 c CA -0.749 55.787 56.329 0.346 0.000 1.417 23 c CB -0.006 42.618 42.510 0.191 0.000 2.101 23 c HN 1.073 nan 8.230 nan 0.000 0.466 24 R N 4.077 124.713 120.500 0.227 0.000 2.637 24 R HA 0.819 5.154 4.340 -0.008 0.000 0.291 24 R C -0.565 175.845 176.300 0.185 0.000 0.963 24 R CA -0.075 56.152 56.100 0.211 0.000 0.901 24 R CB 1.759 32.139 30.300 0.132 0.000 1.160 24 R HN 0.798 nan 8.270 nan 0.000 0.457 25 S N 1.162 116.990 115.700 0.214 0.000 2.621 25 S HA 0.210 4.675 4.470 -0.008 0.000 0.302 25 S C 0.634 175.302 174.600 0.112 0.000 1.093 25 S CA -0.377 57.919 58.200 0.160 0.000 1.017 25 S CB 1.821 65.146 63.200 0.209 0.000 1.077 25 S HN 0.769 nan 8.310 nan 0.000 0.517 26 S N 0.796 116.539 115.700 0.073 0.000 2.527 26 S HA 0.090 4.555 4.470 -0.008 0.000 0.222 26 S C 1.020 175.640 174.600 0.033 0.000 0.985 26 S CA 0.162 58.388 58.200 0.044 0.000 0.921 26 S CB -0.860 62.352 63.200 0.021 0.000 0.772 26 S HN 1.048 nan 8.310 nan 0.000 0.529 27 S N 0.554 116.114 115.700 -0.233 0.000 2.655 27 S HA 0.436 4.901 4.470 -0.008 0.000 0.265 27 S C -0.395 174.114 174.600 -0.152 0.000 1.240 27 S CA -0.781 57.299 58.200 -0.200 0.000 0.986 27 S CB -0.333 62.809 63.200 -0.096 0.000 0.985 27 S HN 0.236 nan 8.310 nan 0.000 0.562 28 Y N 1.147 121.419 120.300 -0.047 0.000 2.721 28 Y HA 0.360 4.905 4.550 -0.008 0.000 0.329 28 Y C 1.897 177.770 175.900 -0.045 0.000 1.211 28 Y CA 0.966 59.043 58.100 -0.038 0.000 1.512 28 Y CB -0.585 37.865 38.460 -0.017 0.000 1.249 28 Y HN 1.137 nan 8.280 nan 0.000 0.549 29 G N 2.770 111.647 108.800 0.128 0.000 2.205 29 G HA2 -0.295 3.660 3.960 -0.008 0.000 0.261 29 G HA3 -0.295 3.660 3.960 -0.008 0.000 0.261 29 G C 0.124 174.999 174.900 -0.043 0.000 0.980 29 G CA -0.007 45.119 45.100 0.044 0.000 0.632 29 G HN 0.585 nan 8.290 nan 0.000 0.533 30 N N 1.111 119.722 118.700 -0.149 0.000 2.626 30 N HA 0.403 5.138 4.740 -0.008 0.000 0.249 30 N C -1.095 174.011 175.510 -0.673 0.000 1.021 30 N CA -0.014 52.767 53.050 -0.447 0.000 0.886 30 N CB 1.463 39.668 38.487 -0.470 0.000 1.149 30 N HN 0.100 nan 8.380 nan 0.000 0.517 31 T N 2.595 116.846 114.554 -0.506 0.000 2.821 31 T HA 0.348 4.693 4.350 -0.008 0.000 0.307 31 T C -0.113 174.383 174.700 -0.341 0.000 1.034 31 T CA -0.347 61.531 62.100 -0.370 0.000 0.953 31 T CB -0.026 68.789 68.868 -0.088 0.000 0.968 31 T HN 0.139 nan 8.240 nan 0.000 0.462 32 F N 4.072 123.956 119.950 -0.111 0.000 2.499 32 F HA 0.431 4.954 4.527 -0.007 0.000 0.353 32 F C 0.098 175.756 175.800 -0.235 0.000 1.196 32 F CA -1.316 56.600 58.000 -0.141 0.000 1.244 32 F CB -0.150 38.768 39.000 -0.137 0.000 1.577 32 F HN 0.323 nan 8.300 nan 0.000 0.614 33 L N 3.348 124.488 121.223 -0.139 0.000 2.333 33 L HA 0.514 4.849 4.340 -0.008 0.000 0.280 33 L C -0.731 175.971 176.870 -0.280 0.000 1.004 33 L CA -0.116 54.511 54.840 -0.354 0.000 0.820 33 L CB 1.078 42.702 42.059 -0.725 0.000 1.247 33 L HN 0.368 nan 8.230 nan 0.000 0.416 34 N N 3.470 121.966 118.700 -0.340 0.000 2.335 34 N HA 0.493 5.228 4.740 -0.008 0.000 0.304 34 N C -1.868 173.355 175.510 -0.478 0.000 1.135 34 N CA -0.592 52.257 53.050 -0.335 0.000 0.817 34 N CB 1.386 39.658 38.487 -0.360 0.000 1.294 34 N HN 0.473 nan 8.380 nan 0.000 0.497 35 W N 1.694 122.850 121.300 -0.241 0.000 2.538 35 W HA 0.407 5.061 4.660 -0.010 0.000 0.322 35 W C -1.024 175.343 176.519 -0.254 0.000 1.028 35 W CA -0.565 56.730 57.345 -0.083 0.000 1.228 35 W CB 0.764 30.248 29.460 0.041 0.000 1.356 35 W HN 0.406 nan 8.180 nan 0.000 0.452 36 Y N 2.968 123.511 120.300 0.404 0.000 2.487 36 Y HA 0.638 5.182 4.550 -0.009 0.000 0.337 36 Y C -0.350 175.699 175.900 0.249 0.000 1.076 36 Y CA -1.427 56.829 58.100 0.259 0.000 1.115 36 Y CB 1.428 40.005 38.460 0.196 0.000 1.235 36 Y HN 0.136 nan 8.280 nan 0.000 0.468 37 L N 2.751 124.105 121.223 0.218 0.000 2.325 37 L HA 0.466 4.802 4.340 -0.008 0.000 0.281 37 L C -0.880 176.001 176.870 0.019 0.000 1.004 37 L CA -0.731 54.057 54.840 -0.086 0.000 0.823 37 L CB 1.626 43.511 42.059 -0.289 0.000 1.236 37 L HN 0.739 nan 8.230 nan 0.000 0.415 38 Q N 4.352 124.176 119.800 0.040 0.000 2.394 38 Q HA 0.413 4.748 4.340 -0.008 0.000 0.259 38 Q C -1.004 175.001 176.000 0.008 0.000 1.021 38 Q CA -0.546 55.305 55.803 0.081 0.000 0.805 38 Q CB 0.877 29.758 28.738 0.238 0.000 1.226 38 Q HN 0.646 nan 8.270 nan 0.000 0.476 39 K N 1.450 121.845 120.400 -0.008 0.000 2.098 39 K HA 0.256 4.571 4.320 -0.008 0.000 0.257 39 K C -0.123 176.482 176.600 0.008 0.000 0.999 39 K CA -0.531 55.751 56.287 -0.009 0.000 0.924 39 K CB 1.320 33.813 32.500 -0.011 0.000 1.028 39 K HN 0.480 nan 8.250 nan 0.000 0.466 40 S N 0.789 116.496 115.700 0.011 0.000 2.626 40 S HA 0.095 4.560 4.470 -0.008 0.000 0.303 40 S C 1.064 175.666 174.600 0.003 0.000 1.256 40 S CA 1.064 59.272 58.200 0.014 0.000 1.069 40 S CB -0.655 62.554 63.200 0.015 0.000 0.807 40 S HN 0.835 nan 8.310 nan 0.000 0.500 41 G N 3.382 112.183 108.800 0.000 0.000 2.203 41 G HA2 -0.240 3.715 3.960 -0.008 0.000 0.263 41 G HA3 -0.240 3.715 3.960 -0.008 0.000 0.263 41 G C -0.041 174.851 174.900 -0.013 0.000 1.012 41 G CA 0.736 45.830 45.100 -0.010 0.000 0.749 41 G HN 0.766 nan 8.290 nan 0.000 0.512 42 Q N -0.743 119.052 119.800 -0.009 0.000 2.445 42 Q HA 0.638 4.973 4.340 -0.008 0.000 0.281 42 Q C 0.054 176.039 176.000 -0.024 0.000 1.101 42 Q CA -0.620 55.175 55.803 -0.013 0.000 0.833 42 Q CB 1.574 30.309 28.738 -0.004 0.000 1.416 42 Q HN 0.263 nan 8.270 nan 0.000 0.451 43 S N 1.844 117.526 115.700 -0.030 0.000 2.603 43 S HA 0.304 4.769 4.470 -0.008 0.000 0.268 43 S C -2.374 172.202 174.600 -0.041 0.000 1.317 43 S CA -0.956 57.212 58.200 -0.055 0.000 1.012 43 S CB 0.333 63.502 63.200 -0.050 0.000 0.926 43 S HN 0.345 nan 8.310 nan 0.000 0.539 44 P HA 0.196 nan 4.420 nan 0.000 0.271 44 P C -0.808 176.523 177.300 0.052 0.000 1.216 44 P CA -0.137 62.938 63.100 -0.041 0.000 0.771 44 P CB 0.376 31.910 31.700 -0.278 0.000 0.864 45 K N 2.731 123.227 120.400 0.161 0.000 2.345 45 K HA 0.358 4.673 4.320 -0.008 0.000 0.255 45 K C -0.502 176.246 176.600 0.248 0.000 0.934 45 K CA -1.183 55.211 56.287 0.178 0.000 0.801 45 K CB 1.904 34.466 32.500 0.103 0.000 1.137 45 K HN 0.322 nan 8.250 nan 0.000 0.424 46 L N 3.865 125.184 121.223 0.159 0.000 2.513 46 L HA 0.026 4.362 4.340 -0.008 0.000 0.272 46 L C 0.614 177.460 176.870 -0.040 0.000 1.187 46 L CA 0.650 55.390 54.840 -0.167 0.000 0.895 46 L CB 0.055 41.773 42.059 -0.569 0.000 1.147 46 L HN 0.723 nan 8.230 nan 0.000 0.483 47 L N 5.072 126.266 121.223 -0.049 0.000 2.435 47 L HA 0.292 4.627 4.340 -0.008 0.000 0.195 47 L C -0.071 176.857 176.870 0.096 0.000 1.072 47 L CA 0.062 54.900 54.840 -0.003 0.000 0.833 47 L CB 0.197 42.219 42.059 -0.062 0.000 1.081 47 L HN 0.452 nan 8.230 nan 0.000 0.485 48 I N -0.230 120.408 120.570 0.114 0.000 2.582 48 I HA 0.291 4.457 4.170 -0.008 0.000 0.292 48 I C -1.065 175.134 176.117 0.137 0.000 1.066 48 I CA -0.647 60.751 61.300 0.163 0.000 1.053 48 I CB 1.609 39.764 38.000 0.258 0.000 1.241 48 I HN 0.008 nan 8.210 nan 0.000 0.421 49 Y N 2.306 122.622 120.300 0.027 0.000 2.570 49 Y HA 0.570 5.116 4.550 -0.007 0.000 0.345 49 Y C 0.304 176.239 175.900 0.059 0.000 1.014 49 Y CA -1.883 56.207 58.100 -0.018 0.000 1.063 49 Y CB 0.991 39.423 38.460 -0.047 0.000 1.272 49 Y HN 0.561 nan 8.280 nan 0.000 0.477 50 K N 1.978 122.471 120.400 0.155 0.000 3.177 50 K HA -0.234 4.081 4.320 -0.008 0.000 0.266 50 K C 0.199 176.797 176.600 -0.004 0.000 0.937 50 K CA 0.898 57.235 56.287 0.084 0.000 0.702 50 K CB -1.442 31.135 32.500 0.129 0.000 1.365 50 K HN 0.872 nan 8.250 nan 0.000 0.466 51 V N -3.321 116.608 119.914 0.024 0.000 0.441 51 V HA -0.445 3.670 4.120 -0.008 0.000 0.092 51 V C 1.221 177.410 176.094 0.159 0.000 2.557 51 V CA 2.636 65.009 62.300 0.122 0.000 3.721 51 V CB -1.380 30.543 31.823 0.166 0.000 0.992 51 V HN 0.832 nan 8.190 nan 0.000 1.042 52 S N -1.812 113.910 115.700 0.036 0.000 2.817 52 S HA 0.261 4.726 4.470 -0.008 0.000 0.262 52 S C 0.098 174.651 174.600 -0.079 0.000 1.051 52 S CA 0.044 58.257 58.200 0.020 0.000 1.185 52 S CB 0.174 63.393 63.200 0.032 0.000 1.152 52 S HN 0.657 nan 8.310 nan 0.000 0.653 53 N N 2.741 121.279 118.700 -0.270 0.000 2.444 53 N HA 0.268 5.003 4.740 -0.008 0.000 0.271 53 N C -0.695 174.640 175.510 -0.292 0.000 1.069 53 N CA -0.177 52.602 53.050 -0.452 0.000 0.965 53 N CB 0.962 38.785 38.487 -1.108 0.000 1.092 53 N HN 0.347 nan 8.380 nan 0.000 0.476 54 R N 1.536 122.016 120.500 -0.035 0.000 2.340 54 R HA 0.188 4.523 4.340 -0.008 0.000 0.300 54 R C 0.198 176.695 176.300 0.329 0.000 1.069 54 R CA -0.357 55.822 56.100 0.131 0.000 0.984 54 R CB 0.595 30.963 30.300 0.114 0.000 1.003 54 R HN 0.427 nan 8.270 nan 0.000 0.459 55 F N 0.887 120.962 119.950 0.208 0.000 2.299 55 F HA 0.102 4.622 4.527 -0.011 0.000 0.293 55 F C 0.450 176.313 175.800 0.105 0.000 1.252 55 F CA -0.548 57.581 58.000 0.216 0.000 1.160 55 F CB 0.724 39.804 39.000 0.134 0.000 1.405 55 F HN 0.442 nan 8.300 nan 0.000 0.517 56 S N 0.917 116.207 115.700 -0.684 0.000 2.546 56 S HA 0.345 4.810 4.470 -0.008 0.000 0.290 56 S C 0.947 175.456 174.600 -0.153 0.000 1.290 56 S CA 0.223 58.148 58.200 -0.460 0.000 1.069 56 S CB -0.125 62.664 63.200 -0.685 0.000 0.846 56 S HN 1.367 nan 8.310 nan 0.000 0.495 57 G N 1.488 110.243 108.800 -0.076 0.000 2.189 57 G HA2 -0.278 3.677 3.960 -0.008 0.000 0.267 57 G HA3 -0.278 3.677 3.960 -0.008 0.000 0.267 57 G C 0.138 175.060 174.900 0.036 0.000 0.975 57 G CA 0.126 45.219 45.100 -0.011 0.000 0.644 57 G HN 0.836 nan 8.290 nan 0.000 0.537 58 V N 3.374 123.316 119.914 0.047 0.000 2.427 58 V HA 0.350 4.465 4.120 -0.008 0.000 0.268 58 V C -1.098 175.091 176.094 0.158 0.000 1.046 58 V CA -1.158 61.184 62.300 0.070 0.000 0.970 58 V CB 1.013 32.856 31.823 0.033 0.000 1.001 58 V HN 0.199 nan 8.190 nan 0.000 0.476 59 P HA 0.083 nan 4.420 nan 0.000 0.269 59 P C 0.432 177.883 177.300 0.252 0.000 1.215 59 P CA -0.227 63.021 63.100 0.246 0.000 0.780 59 P CB 0.558 32.413 31.700 0.258 0.000 0.898 60 D N 2.334 122.809 120.400 0.125 0.000 2.351 60 D HA -0.177 4.458 4.640 -0.008 0.000 0.216 60 D C 1.163 177.481 176.300 0.030 0.000 0.968 60 D CA 1.059 55.105 54.000 0.077 0.000 0.899 60 D CB -0.368 40.455 40.800 0.039 0.000 0.907 60 D HN 0.353 nan 8.370 nan 0.000 0.514 61 R N -0.578 119.910 120.500 -0.019 0.000 2.152 61 R HA -0.015 4.321 4.340 -0.008 0.000 0.232 61 R C 0.259 176.387 176.300 -0.287 0.000 1.117 61 R CA 0.472 56.457 56.100 -0.192 0.000 0.981 61 R CB -0.422 29.679 30.300 -0.331 0.000 0.870 61 R HN 0.203 nan 8.270 nan 0.000 0.451 62 F N 1.256 121.192 119.950 -0.022 0.000 2.411 62 F HA 0.164 4.687 4.527 -0.007 0.000 0.350 62 F C 0.541 176.312 175.800 -0.048 0.000 1.114 62 F CA -0.523 57.451 58.000 -0.044 0.000 1.135 62 F CB 1.390 40.387 39.000 -0.005 0.000 1.120 62 F HN -0.118 nan 8.300 nan 0.000 0.495 63 S N 1.676 117.413 115.700 0.063 0.000 2.547 63 S HA 0.882 5.347 4.470 -0.008 0.000 0.281 63 S C -0.542 174.051 174.600 -0.012 0.000 1.118 63 S CA -0.844 57.373 58.200 0.028 0.000 0.947 63 S CB 1.647 64.845 63.200 -0.004 0.000 1.053 63 S HN 0.877 nan 8.310 nan 0.000 0.482 64 G N 0.885 109.704 108.800 0.032 0.000 2.432 64 G HA2 0.753 4.709 3.960 -0.008 0.000 0.331 64 G HA3 0.753 4.709 3.960 -0.008 0.000 0.331 64 G C -0.529 174.446 174.900 0.126 0.000 1.170 64 G CA -0.503 44.641 45.100 0.075 0.000 0.943 64 G HN 1.567 nan 8.290 nan 0.000 0.483 65 S N -0.703 115.111 115.700 0.190 0.000 2.672 65 S HA 0.959 5.424 4.470 -0.008 0.000 0.271 65 S C -0.061 174.683 174.600 0.239 0.000 1.171 65 S CA 0.070 58.371 58.200 0.170 0.000 0.817 65 S CB 1.566 64.813 63.200 0.078 0.000 1.150 65 S HN 2.571 nan 8.310 nan 0.000 0.478 66 G N -0.181 108.691 108.800 0.120 0.000 2.343 66 G HA2 0.500 4.455 3.960 -0.008 0.000 0.465 66 G HA3 0.500 4.455 3.960 -0.008 0.000 0.465 66 G C -0.526 174.297 174.900 -0.129 0.000 1.282 66 G CA 0.441 45.496 45.100 -0.075 0.000 0.996 66 G HN 2.464 nan 8.290 nan 0.000 0.521 67 S N -2.377 113.042 115.700 -0.470 0.000 2.669 67 S HA 0.870 5.335 4.470 -0.008 0.000 0.266 67 S C 1.381 175.740 174.600 -0.402 0.000 1.149 67 S CA 0.746 58.784 58.200 -0.269 0.000 0.842 67 S CB 0.887 64.047 63.200 -0.066 0.000 1.160 67 S HN 3.059 nan 8.310 nan 0.000 0.487 68 G N 1.079 109.819 108.800 -0.100 0.000 2.686 68 G HA2 -0.330 3.625 3.960 -0.008 0.000 0.329 68 G HA3 -0.330 3.625 3.960 -0.008 0.000 0.329 68 G C 0.745 175.626 174.900 -0.031 0.000 1.187 68 G CA 1.500 46.570 45.100 -0.051 0.000 0.965 68 G HN 1.898 nan 8.290 nan 0.000 0.549 69 T N 1.118 115.588 114.554 -0.141 0.000 3.111 69 T HA 0.328 4.674 4.350 -0.008 0.000 0.284 69 T C -0.510 174.101 174.700 -0.147 0.000 0.983 69 T CA 0.615 62.717 62.100 0.003 0.000 0.900 69 T CB -0.072 68.829 68.868 0.054 0.000 1.132 69 T HN 0.482 nan 8.240 nan 0.000 0.531 70 D N 1.145 121.227 120.400 -0.530 0.000 2.408 70 D HA 0.419 5.054 4.640 -0.008 0.000 0.243 70 D C -1.127 174.728 176.300 -0.741 0.000 1.075 70 D CA -0.164 53.603 54.000 -0.388 0.000 0.832 70 D CB 1.411 42.099 40.800 -0.186 0.000 1.162 70 D HN 0.219 nan 8.370 nan 0.000 0.515 71 F N 0.251 120.285 119.950 0.139 0.000 2.563 71 F HA 0.420 4.943 4.527 -0.007 0.000 0.316 71 F C 0.483 176.480 175.800 0.328 0.000 1.076 71 F CA -0.617 57.514 58.000 0.219 0.000 0.921 71 F CB 2.317 41.446 39.000 0.215 0.000 1.209 71 F HN -0.076 nan 8.300 nan 0.000 0.462 72 T N 3.048 117.874 114.554 0.454 0.000 2.893 72 T HA 0.568 4.913 4.350 -0.008 0.000 0.293 72 T C -1.665 173.050 174.700 0.025 0.000 1.027 72 T CA -0.515 61.732 62.100 0.246 0.000 0.988 72 T CB 1.938 70.857 68.868 0.085 0.000 1.043 72 T HN 0.472 nan 8.240 nan 0.000 0.461 73 L N 3.096 124.077 121.223 -0.403 0.000 2.305 73 L HA 0.655 4.991 4.340 -0.008 0.000 0.284 73 L C -0.864 175.753 176.870 -0.420 0.000 1.013 73 L CA -0.205 54.185 54.840 -0.749 0.000 0.819 73 L CB 0.707 41.789 42.059 -1.628 0.000 1.227 73 L HN 0.499 nan 8.230 nan 0.000 0.417 74 K N 6.885 127.120 120.400 -0.275 0.000 2.345 74 K HA 0.573 4.888 4.320 -0.008 0.000 0.255 74 K C -1.194 175.274 176.600 -0.221 0.000 0.934 74 K CA -0.648 55.512 56.287 -0.213 0.000 0.801 74 K CB 2.606 35.023 32.500 -0.138 0.000 1.137 74 K HN 0.708 nan 8.250 nan 0.000 0.424 75 I N 0.280 120.684 120.570 -0.277 0.000 2.418 75 I HA 0.344 4.509 4.170 -0.008 0.000 0.287 75 I C -0.837 175.087 176.117 -0.322 0.000 1.008 75 I CA -0.259 60.797 61.300 -0.407 0.000 1.104 75 I CB 1.903 39.536 38.000 -0.611 0.000 1.264 75 I HN 0.446 nan 8.210 nan 0.000 0.438 76 S N 5.689 121.209 115.700 -0.299 0.000 2.601 76 S HA 0.441 4.906 4.470 -0.008 0.000 0.271 76 S C 0.074 174.550 174.600 -0.207 0.000 1.305 76 S CA -0.422 57.656 58.200 -0.203 0.000 1.022 76 S CB 0.652 63.763 63.200 -0.149 0.000 0.940 76 S HN 0.783 nan 8.310 nan 0.000 0.525 77 R N -0.115 120.301 120.500 -0.140 0.000 3.158 77 R HA -0.142 4.193 4.340 -0.008 0.000 0.244 77 R C 0.078 176.305 176.300 -0.122 0.000 0.900 77 R CA 0.338 56.371 56.100 -0.110 0.000 0.618 77 R CB -2.244 28.002 30.300 -0.091 0.000 1.061 77 R HN 0.509 nan 8.270 nan 0.000 0.471 78 V N -1.145 118.694 119.914 -0.124 0.000 2.584 78 V HA -0.005 4.111 4.120 -0.008 0.000 0.303 78 V C 0.915 176.973 176.094 -0.060 0.000 1.035 78 V CA 0.323 62.557 62.300 -0.110 0.000 1.172 78 V CB 0.705 32.479 31.823 -0.082 0.000 0.896 78 V HN 0.341 nan 8.190 nan 0.000 0.486 79 E N 3.550 123.727 120.200 -0.037 0.000 2.284 79 E HA 0.677 5.023 4.350 -0.008 0.000 0.255 79 E C 1.299 177.912 176.600 0.020 0.000 1.052 79 E CA -0.499 55.898 56.400 -0.005 0.000 0.904 79 E CB 1.763 31.468 29.700 0.010 0.000 1.217 79 E HN 0.805 nan 8.360 nan 0.000 0.438 80 A N 1.147 123.976 122.820 0.016 0.000 1.859 80 A HA -0.249 4.066 4.320 -0.008 0.000 0.217 80 A C 1.590 179.194 177.584 0.034 0.000 1.198 80 A CA 1.973 54.017 52.037 0.012 0.000 0.629 80 A CB -0.732 18.269 19.000 0.002 0.000 0.830 80 A HN 0.644 nan 8.150 nan 0.000 0.446 81 E N 0.464 120.695 120.200 0.052 0.000 2.512 81 E HA 0.000 4.345 4.350 -0.008 0.000 0.195 81 E C 0.410 177.079 176.600 0.115 0.000 1.083 81 E CA 0.519 56.959 56.400 0.067 0.000 0.873 81 E CB -0.059 29.680 29.700 0.065 0.000 0.897 81 E HN 0.500 nan 8.360 nan 0.000 0.514 82 D N 0.608 121.095 120.400 0.146 0.000 2.347 82 D HA -0.031 4.604 4.640 -0.008 0.000 0.215 82 D C 0.485 176.934 176.300 0.249 0.000 0.976 82 D CA 0.194 54.349 54.000 0.258 0.000 0.884 82 D CB -0.081 40.863 40.800 0.240 0.000 0.915 82 D HN 0.178 nan 8.370 nan 0.000 0.526 83 L N -0.507 120.801 121.223 0.142 0.000 2.483 83 L HA 0.539 4.874 4.340 -0.008 0.000 0.275 83 L C 0.795 177.706 176.870 0.068 0.000 1.220 83 L CA -0.280 54.633 54.840 0.122 0.000 0.833 83 L CB -0.734 41.365 42.059 0.066 0.000 1.102 83 L HN 0.105 nan 8.230 nan 0.000 0.490 84 G N 0.881 109.718 108.800 0.061 0.000 2.362 84 G HA2 0.336 4.291 3.960 -0.008 0.000 0.288 84 G HA3 0.336 4.291 3.960 -0.008 0.000 0.288 84 G C -1.644 173.223 174.900 -0.056 0.000 1.305 84 G CA -0.405 44.674 45.100 -0.036 0.000 0.910 84 G HN 0.753 nan 8.290 nan 0.000 0.518 85 V N 0.591 120.432 119.914 -0.122 0.000 2.427 85 V HA 0.571 4.687 4.120 -0.008 0.000 0.286 85 V C -0.795 175.128 176.094 -0.286 0.000 1.034 85 V CA -0.576 61.621 62.300 -0.173 0.000 0.893 85 V CB 1.019 32.697 31.823 -0.241 0.000 0.982 85 V HN 0.562 nan 8.190 nan 0.000 0.452 86 Y N 4.362 124.604 120.300 -0.097 0.000 2.326 86 Y HA 0.639 5.186 4.550 -0.006 0.000 0.337 86 Y C -0.257 175.654 175.900 0.017 0.000 1.023 86 Y CA -0.401 57.751 58.100 0.088 0.000 1.143 86 Y CB 1.156 39.707 38.460 0.152 0.000 1.183 86 Y HN 0.496 nan 8.280 nan 0.000 0.485 87 F N 2.166 122.415 119.950 0.498 0.000 2.532 87 F HA 0.570 5.092 4.527 -0.009 0.000 0.321 87 F C 0.033 176.050 175.800 0.362 0.000 1.089 87 F CA -1.217 57.024 58.000 0.402 0.000 0.926 87 F CB 1.166 40.349 39.000 0.304 0.000 1.168 87 F HN 0.528 nan 8.300 nan 0.000 0.459 88 c N 0.669 119.390 118.600 0.201 0.000 2.335 88 c HA 0.941 5.506 4.570 -0.008 0.000 0.363 88 c C 0.006 174.090 174.090 -0.009 0.000 1.198 88 c CA -0.771 55.338 56.329 -0.367 0.000 2.279 88 c CB 0.798 42.724 42.510 -0.974 0.000 2.334 88 c HN 0.947 nan 8.230 nan 0.000 0.559 89 S N 0.978 116.582 115.700 -0.161 0.000 2.556 89 S HA 0.677 5.142 4.470 -0.008 0.000 0.271 89 S C -1.401 173.015 174.600 -0.307 0.000 1.135 89 S CA -0.559 57.500 58.200 -0.236 0.000 0.858 89 S CB 1.543 64.619 63.200 -0.207 0.000 1.114 89 S HN 1.154 nan 8.310 nan 0.000 0.468 90 Q N 0.791 120.403 119.800 -0.312 0.000 2.293 90 Q HA 0.736 5.071 4.340 -0.008 0.000 0.261 90 Q C 0.382 176.291 176.000 -0.151 0.000 0.960 90 Q CA -0.647 55.037 55.803 -0.200 0.000 0.882 90 Q CB 1.344 30.018 28.738 -0.107 0.000 1.275 90 Q HN 0.895 nan 8.270 nan 0.000 0.445 91 G N 1.555 110.290 108.800 -0.109 0.000 3.453 91 G HA2 0.082 4.037 3.960 -0.008 0.000 0.263 91 G HA3 0.082 4.037 3.960 -0.008 0.000 0.263 91 G C 0.351 175.297 174.900 0.077 0.000 1.060 91 G CA 0.049 45.032 45.100 -0.194 0.000 0.793 91 G HN 0.645 nan 8.290 nan 0.000 0.532 92 T N 0.308 114.912 114.554 0.084 0.000 2.939 92 T HA 0.106 4.451 4.350 -0.008 0.000 0.254 92 T C 0.482 175.030 174.700 -0.254 0.000 1.041 92 T CA 0.559 62.618 62.100 -0.068 0.000 1.142 92 T CB -0.010 68.662 68.868 -0.326 0.000 0.874 92 T HN 0.282 nan 8.240 nan 0.000 0.452 93 H N 0.543 119.690 119.070 0.129 0.000 2.489 93 H HA 0.511 5.062 4.556 -0.008 0.000 0.343 93 H C -0.811 174.454 175.328 -0.105 0.000 1.086 93 H CA -0.650 55.412 56.048 0.024 0.000 1.198 93 H CB 1.405 31.166 29.762 -0.003 0.000 1.490 93 H HN -0.032 nan 8.280 nan 0.000 0.504 94 V N 5.651 125.486 119.914 -0.131 0.000 2.461 94 V HA 0.137 4.252 4.120 -0.008 0.000 0.275 94 V C -1.504 174.468 176.094 -0.203 0.000 1.047 94 V CA -1.244 60.808 62.300 -0.412 0.000 0.955 94 V CB 0.846 32.422 31.823 -0.412 0.000 0.988 94 V HN 0.662 nan 8.190 nan 0.000 0.471 95 P HA 0.290 nan 4.420 nan 0.000 0.279 95 P C -1.012 176.156 177.300 -0.220 0.000 1.239 95 P CA -0.463 62.473 63.100 -0.273 0.000 0.789 95 P CB 0.359 31.986 31.700 -0.120 0.000 0.933 96 Y N 0.472 120.735 120.300 -0.061 0.000 2.597 96 Y HA 0.266 4.811 4.550 -0.008 0.000 0.336 96 Y C 1.453 177.222 175.900 -0.218 0.000 1.216 96 Y CA 0.486 58.487 58.100 -0.165 0.000 1.463 96 Y CB 0.090 38.431 38.460 -0.199 0.000 1.303 96 Y HN 0.282 nan 8.280 nan 0.000 0.576 97 T N 3.614 118.043 114.554 -0.209 0.000 2.903 97 T HA 0.677 5.022 4.350 -0.008 0.000 0.299 97 T C -1.371 173.024 174.700 -0.509 0.000 1.093 97 T CA -0.740 61.237 62.100 -0.206 0.000 1.002 97 T CB 0.898 69.745 68.868 -0.035 0.000 1.127 97 T HN 0.252 nan 8.240 nan 0.000 0.488 98 F N 0.279 120.249 119.950 0.033 0.000 2.577 98 F HA 0.674 5.197 4.527 -0.007 0.000 0.318 98 F C 1.002 176.861 175.800 0.098 0.000 1.065 98 F CA -0.914 57.113 58.000 0.045 0.000 0.929 98 F CB 1.472 40.465 39.000 -0.011 0.000 1.237 98 F HN 0.689 nan 8.300 nan 0.000 0.468 99 G N -0.077 108.916 108.800 0.322 0.000 2.572 99 G HA2 0.389 4.344 3.960 -0.008 0.000 0.261 99 G HA3 0.389 4.344 3.960 -0.008 0.000 0.261 99 G C 0.910 176.039 174.900 0.381 0.000 1.197 99 G CA -0.266 45.002 45.100 0.280 0.000 0.870 99 G HN 0.977 nan 8.290 nan 0.000 0.548 100 G N -1.046 107.914 108.800 0.267 0.000 2.776 100 G HA2 0.470 4.425 3.960 -0.008 0.000 0.209 100 G HA3 0.470 4.425 3.960 -0.008 0.000 0.209 100 G C 1.007 176.020 174.900 0.190 0.000 1.145 100 G CA 0.927 46.176 45.100 0.249 0.000 0.791 100 G HN 1.941 nan 8.290 nan 0.000 0.530 101 G N -1.798 107.058 108.800 0.093 0.000 2.705 101 G HA2 0.102 4.057 3.960 -0.008 0.000 0.686 101 G HA3 0.102 4.057 3.960 -0.008 0.000 0.686 101 G C -0.559 174.283 174.900 -0.096 0.000 1.285 101 G CA -0.348 44.555 45.100 -0.329 0.000 0.800 101 G HN 0.588 nan 8.290 nan 0.000 0.611 102 T N 1.572 116.083 114.554 -0.071 0.000 2.840 102 T HA 0.529 4.875 4.350 -0.008 0.000 0.287 102 T C 0.242 174.991 174.700 0.081 0.000 0.991 102 T CA -0.495 61.638 62.100 0.055 0.000 0.964 102 T CB 1.410 70.355 68.868 0.129 0.000 0.954 102 T HN 0.783 nan 8.240 nan 0.000 0.438 103 K N 4.167 124.613 120.400 0.076 0.000 2.227 103 K HA 0.504 4.819 4.320 -0.008 0.000 0.280 103 K C -0.603 176.091 176.600 0.157 0.000 1.041 103 K CA -0.701 55.652 56.287 0.110 0.000 0.905 103 K CB 0.647 33.206 32.500 0.097 0.000 1.068 103 K HN 0.420 nan 8.250 nan 0.000 0.470 104 L N 3.934 125.292 121.223 0.224 0.000 2.305 104 L HA 0.243 4.578 4.340 -0.008 0.000 0.281 104 L C -0.579 176.394 176.870 0.171 0.000 1.085 104 L CA 0.278 55.242 54.840 0.207 0.000 0.813 104 L CB 0.903 43.151 42.059 0.316 0.000 1.157 104 L HN 0.804 nan 8.230 nan 0.000 0.436 105 E N 5.916 126.207 120.200 0.152 0.000 2.191 105 E HA 0.303 4.648 4.350 -0.008 0.000 0.263 105 E C -1.147 175.535 176.600 0.136 0.000 0.881 105 E CA -0.863 55.642 56.400 0.176 0.000 0.757 105 E CB 1.070 30.913 29.700 0.239 0.000 1.147 105 E HN 0.456 nan 8.360 nan 0.000 0.414 106 I N 4.446 125.072 120.570 0.093 0.000 2.436 106 I HA 0.107 4.272 4.170 -0.008 0.000 0.289 106 I C 0.692 176.801 176.117 -0.013 0.000 1.083 106 I CA 0.011 61.326 61.300 0.025 0.000 1.372 106 I CB 0.183 38.169 38.000 -0.024 0.000 1.408 106 I HN 0.540 nan 8.210 nan 0.000 0.516 107 K N 7.487 127.880 120.400 -0.013 0.000 2.258 107 K HA 0.489 4.804 4.320 -0.008 0.000 0.264 107 K C 0.132 176.588 176.600 -0.240 0.000 1.007 107 K CA -0.391 55.855 56.287 -0.069 0.000 0.941 107 K CB 1.190 33.707 32.500 0.029 0.000 0.966 107 K HN 0.693 nan 8.250 nan 0.000 0.480 108 R N -0.826 119.404 120.500 -0.450 0.000 2.728 108 R HA 0.511 4.846 4.340 -0.008 0.000 0.274 108 R C -1.466 174.655 176.300 -0.299 0.000 1.030 108 R CA -1.011 54.862 56.100 -0.378 0.000 0.876 108 R CB 0.570 30.605 30.300 -0.442 0.000 1.259 108 R HN 0.519 nan 8.270 nan 0.000 0.468 109 A N 1.060 123.803 122.820 -0.127 0.000 2.466 109 A HA 0.215 4.530 4.320 -0.008 0.000 0.238 109 A C -0.550 177.101 177.584 0.110 0.000 1.074 109 A CA 0.027 52.067 52.037 0.006 0.000 0.774 109 A CB -0.165 18.845 19.000 0.017 0.000 1.015 109 A HN 0.651 nan 8.150 nan 0.000 0.498 110 D N 0.228 120.754 120.400 0.210 0.000 2.449 110 D HA 0.443 5.078 4.640 -0.008 0.000 0.236 110 D C 0.098 176.552 176.300 0.257 0.000 1.149 110 D CA 1.612 55.800 54.000 0.313 0.000 0.878 110 D CB 0.792 41.724 40.800 0.221 0.000 1.198 110 D HN 0.783 nan 8.370 nan 0.000 0.446 111 A N 1.071 124.093 122.820 0.337 0.000 2.408 111 A HA 0.675 4.990 4.320 -0.008 0.000 0.295 111 A C -0.432 177.298 177.584 0.243 0.000 1.040 111 A CA -0.695 51.488 52.037 0.244 0.000 0.707 111 A CB 1.344 20.470 19.000 0.210 0.000 1.235 111 A HN 0.561 nan 8.150 nan 0.000 0.418 112 A N 4.087 127.007 122.820 0.166 0.000 2.462 112 A HA 0.654 4.969 4.320 -0.008 0.000 0.243 112 A C -2.110 175.520 177.584 0.077 0.000 1.076 112 A CA -1.057 51.043 52.037 0.104 0.000 0.773 112 A CB -0.403 18.646 19.000 0.082 0.000 1.010 112 A HN 0.606 nan 8.150 nan 0.000 0.493 113 P HA 0.145 nan 4.420 nan 0.000 0.271 113 P C -0.456 176.886 177.300 0.069 0.000 1.218 113 P CA 0.091 63.229 63.100 0.063 0.000 0.780 113 P CB 0.527 32.135 31.700 -0.154 0.000 0.901 114 T N 2.139 116.763 114.554 0.117 0.000 2.727 114 T HA 0.260 4.605 4.350 -0.008 0.000 0.298 114 T C 0.194 174.962 174.700 0.113 0.000 0.942 114 T CA -0.286 61.872 62.100 0.096 0.000 0.997 114 T CB 0.059 68.986 68.868 0.099 0.000 0.917 114 T HN 0.085 nan 8.240 nan 0.000 0.487 115 V N 3.967 123.924 119.914 0.071 0.000 2.407 115 V HA 0.469 4.584 4.120 -0.008 0.000 0.278 115 V C 0.237 176.369 176.094 0.064 0.000 1.037 115 V CA -0.546 61.793 62.300 0.065 0.000 0.900 115 V CB 1.355 33.175 31.823 -0.004 0.000 0.983 115 V HN 0.888 nan 8.190 nan 0.000 0.459 116 S N 5.477 121.245 115.700 0.113 0.000 2.561 116 S HA 0.681 5.146 4.470 -0.008 0.000 0.303 116 S C -0.584 173.963 174.600 -0.088 0.000 1.110 116 S CA -0.393 57.818 58.200 0.017 0.000 1.034 116 S CB 1.763 65.114 63.200 0.252 0.000 1.010 116 S HN 0.689 nan 8.310 nan 0.000 0.482 117 I N 2.896 123.275 120.570 -0.318 0.000 2.530 117 I HA 0.686 4.851 4.170 -0.008 0.000 0.297 117 I C -1.878 173.947 176.117 -0.487 0.000 1.011 117 I CA -1.070 60.144 61.300 -0.144 0.000 1.107 117 I CB 1.003 39.074 38.000 0.118 0.000 1.285 117 I HN 0.536 nan 8.210 nan 0.000 0.436 118 F N 6.599 126.569 119.950 0.033 0.000 2.529 118 F HA 0.570 5.093 4.527 -0.007 0.000 0.320 118 F C -2.341 173.325 175.800 -0.224 0.000 1.118 118 F CA -2.204 55.730 58.000 -0.111 0.000 0.915 118 F CB 1.433 40.377 39.000 -0.093 0.000 1.161 118 F HN 0.249 nan 8.300 nan 0.000 0.445 119 P HA 0.232 nan 4.420 nan 0.000 0.274 119 P C -2.552 174.602 177.300 -0.243 0.000 1.246 119 P CA -1.218 61.599 63.100 -0.471 0.000 0.795 119 P CB 0.041 31.326 31.700 -0.692 0.000 1.006 120 P HA -0.024 nan 4.420 nan 0.000 0.264 120 P C 0.021 177.206 177.300 -0.191 0.000 1.179 120 P CA 0.422 63.330 63.100 -0.319 0.000 0.763 120 P CB 0.067 31.427 31.700 -0.567 0.000 0.806 121 S N 0.733 116.352 115.700 -0.135 0.000 2.632 121 S HA 0.179 4.645 4.470 -0.008 0.000 0.267 121 S C 1.276 175.836 174.600 -0.068 0.000 1.276 121 S CA -0.048 58.102 58.200 -0.083 0.000 0.998 121 S CB 0.543 63.704 63.200 -0.065 0.000 0.953 121 S HN 0.393 nan 8.310 nan 0.000 0.547 122 S N 1.086 116.763 115.700 -0.039 0.000 2.383 122 S HA -0.119 4.346 4.470 -0.008 0.000 0.227 122 S C 1.491 176.076 174.600 -0.025 0.000 1.026 122 S CA 1.185 59.372 58.200 -0.022 0.000 0.981 122 S CB -0.749 62.446 63.200 -0.009 0.000 0.818 122 S HN 0.821 nan 8.310 nan 0.000 0.472 123 E N 1.666 121.849 120.200 -0.029 0.000 2.085 123 E HA -0.198 4.147 4.350 -0.008 0.000 0.194 123 E C 2.233 178.812 176.600 -0.035 0.000 0.994 123 E CA 1.403 57.786 56.400 -0.028 0.000 0.801 123 E CB -0.278 29.404 29.700 -0.029 0.000 0.743 123 E HN 0.668 nan 8.360 nan 0.000 0.453 124 Q N 0.209 119.978 119.800 -0.052 0.000 2.046 124 Q HA -0.117 4.218 4.340 -0.008 0.000 0.200 124 Q C 2.133 178.100 176.000 -0.056 0.000 0.975 124 Q CA 0.999 56.765 55.803 -0.062 0.000 0.836 124 Q CB -0.039 28.644 28.738 -0.092 0.000 0.896 124 Q HN 0.291 nan 8.270 nan 0.000 0.428 125 L N -0.003 121.186 121.223 -0.057 0.000 2.127 125 L HA -0.186 4.149 4.340 -0.008 0.000 0.211 125 L C 2.355 179.221 176.870 -0.008 0.000 1.089 125 L CA 1.382 56.204 54.840 -0.030 0.000 0.757 125 L CB -0.472 41.581 42.059 -0.009 0.000 0.899 125 L HN 0.268 nan 8.230 nan 0.000 0.434 126 T N -1.011 113.537 114.554 -0.011 0.000 2.915 126 T HA -0.112 4.233 4.350 -0.008 0.000 0.269 126 T C 1.966 176.662 174.700 -0.007 0.000 1.071 126 T CA 1.445 63.542 62.100 -0.005 0.000 1.132 126 T CB -0.124 68.740 68.868 -0.007 0.000 0.878 126 T HN 0.527 nan 8.240 nan 0.000 0.479 127 S N 0.259 115.950 115.700 -0.015 0.000 2.562 127 S HA 0.342 4.807 4.470 -0.008 0.000 0.221 127 S C 1.735 176.328 174.600 -0.012 0.000 0.975 127 S CA 0.466 58.657 58.200 -0.015 0.000 0.918 127 S CB -0.110 63.077 63.200 -0.021 0.000 0.772 127 S HN 0.671 nan 8.310 nan 0.000 0.531 128 G N -0.169 108.625 108.800 -0.009 0.000 2.131 128 G HA2 0.040 3.995 3.960 -0.008 0.000 0.223 128 G HA3 0.040 3.995 3.960 -0.008 0.000 0.223 128 G C 0.182 175.077 174.900 -0.009 0.000 0.990 128 G CA -0.348 44.751 45.100 -0.002 0.000 0.671 128 G HN 1.117 nan 8.290 nan 0.000 0.521 129 G N -1.190 107.593 108.800 -0.029 0.000 2.533 129 G HA2 0.912 4.867 3.960 -0.008 0.000 0.304 129 G HA3 0.912 4.867 3.960 -0.008 0.000 0.304 129 G C -0.453 174.386 174.900 -0.101 0.000 1.263 129 G CA -0.148 44.921 45.100 -0.052 0.000 0.964 129 G HN 1.707 nan 8.290 nan 0.000 0.479 130 A N 0.769 123.503 122.820 -0.144 0.000 2.768 130 A HA 0.672 4.987 4.320 -0.008 0.000 0.299 130 A C -0.238 177.167 177.584 -0.298 0.000 1.171 130 A CA -0.451 51.403 52.037 -0.304 0.000 0.759 130 A CB 0.761 19.509 19.000 -0.420 0.000 1.267 130 A HN 0.725 nan 8.150 nan 0.000 0.421 131 S N 0.901 116.443 115.700 -0.263 0.000 2.480 131 S HA 0.575 5.041 4.470 -0.008 0.000 0.286 131 S C 0.107 174.554 174.600 -0.255 0.000 1.180 131 S CA -0.506 57.555 58.200 -0.232 0.000 1.075 131 S CB 1.439 64.544 63.200 -0.158 0.000 0.996 131 S HN 0.603 nan 8.310 nan 0.000 0.487 132 V N 3.711 123.463 119.914 -0.270 0.000 2.472 132 V HA 0.543 4.658 4.120 -0.008 0.000 0.290 132 V C -0.145 175.921 176.094 -0.046 0.000 1.037 132 V CA -0.647 61.565 62.300 -0.147 0.000 0.908 132 V CB 1.445 33.184 31.823 -0.141 0.000 0.985 132 V HN 0.661 nan 8.190 nan 0.000 0.454 133 V N 3.284 123.287 119.914 0.148 0.000 2.680 133 V HA 0.552 4.667 4.120 -0.008 0.000 0.309 133 V C -0.454 175.802 176.094 0.269 0.000 1.052 133 V CA -0.517 61.864 62.300 0.135 0.000 0.908 133 V CB 2.003 33.732 31.823 -0.156 0.000 1.001 133 V HN 1.050 nan 8.190 nan 0.000 0.431 134 c N 5.495 124.211 118.600 0.194 0.000 2.431 134 c HA 0.768 5.333 4.570 -0.008 0.000 0.321 134 c C -1.002 173.074 174.090 -0.025 0.000 1.202 134 c CA -0.640 55.737 56.329 0.080 0.000 1.398 134 c CB 0.109 42.609 42.510 -0.016 0.000 2.047 134 c HN 0.653 nan 8.230 nan 0.000 0.465 135 F N 5.313 125.433 119.950 0.284 0.000 2.404 135 F HA 0.688 5.211 4.527 -0.007 0.000 0.339 135 F C 0.092 175.987 175.800 0.158 0.000 1.105 135 F CA -0.996 57.141 58.000 0.227 0.000 1.087 135 F CB 1.318 40.471 39.000 0.255 0.000 1.143 135 F HN 0.339 nan 8.300 nan 0.000 0.491 136 L N 3.919 125.357 121.223 0.358 0.000 2.433 136 L HA 0.381 4.716 4.340 -0.008 0.000 0.256 136 L C -0.708 176.396 176.870 0.391 0.000 1.063 136 L CA -0.078 54.904 54.840 0.236 0.000 0.922 136 L CB 0.483 42.579 42.059 0.061 0.000 1.238 136 L HN 0.554 nan 8.230 nan 0.000 0.466 137 N N 1.409 120.299 118.700 0.317 0.000 2.430 137 N HA 0.437 5.172 4.740 -0.008 0.000 0.298 137 N C -0.553 175.094 175.510 0.229 0.000 1.130 137 N CA -1.049 52.159 53.050 0.264 0.000 0.894 137 N CB 0.953 39.526 38.487 0.143 0.000 1.209 137 N HN 0.433 nan 8.380 nan 0.000 0.503 138 N N 0.213 118.978 118.700 0.108 0.000 2.708 138 N HA -0.200 4.535 4.740 -0.008 0.000 0.255 138 N C -1.540 174.035 175.510 0.108 0.000 1.046 138 N CA 0.507 53.578 53.050 0.036 0.000 0.715 138 N CB -1.374 37.139 38.487 0.044 0.000 0.895 138 N HN 0.399 nan 8.380 nan 0.000 0.545 139 F N -1.712 118.284 119.950 0.076 0.000 2.523 139 F HA 0.833 5.355 4.527 -0.007 0.000 0.329 139 F C -0.331 175.613 175.800 0.240 0.000 1.061 139 F CA -1.436 56.584 58.000 0.034 0.000 0.967 139 F CB 1.256 40.105 39.000 -0.252 0.000 1.218 139 F HN 0.026 nan 8.300 nan 0.000 0.480 140 Y N 2.605 123.101 120.300 0.327 0.000 2.479 140 Y HA 0.570 5.115 4.550 -0.009 0.000 0.338 140 Y C -2.946 173.266 175.900 0.521 0.000 1.055 140 Y CA -2.378 55.949 58.100 0.379 0.000 1.023 140 Y CB 2.593 41.185 38.460 0.219 0.000 1.287 140 Y HN 0.493 nan 8.280 nan 0.000 0.447 141 P HA 0.229 nan 4.420 nan 0.000 0.293 141 P C -0.434 176.854 177.300 -0.022 0.000 1.304 141 P CA -0.256 62.417 63.100 -0.711 0.000 0.767 141 P CB 1.018 32.323 31.700 -0.658 0.000 1.247 142 K N -0.917 119.237 120.400 -0.410 0.000 2.211 142 K HA -0.069 4.246 4.320 -0.008 0.000 0.203 142 K C -0.377 176.197 176.600 -0.043 0.000 1.050 142 K CA 1.140 57.127 56.287 -0.500 0.000 0.945 142 K CB -1.041 30.674 32.500 -1.309 0.000 0.732 142 K HN 0.297 nan 8.250 nan 0.000 0.451 143 D N 1.410 121.748 120.400 -0.103 0.000 2.401 143 D HA 0.269 4.905 4.640 -0.008 0.000 0.254 143 D C -0.586 175.706 176.300 -0.013 0.000 1.192 143 D CA 0.236 54.168 54.000 -0.114 0.000 0.885 143 D CB 0.828 41.529 40.800 -0.164 0.000 1.147 143 D HN 0.256 nan 8.370 nan 0.000 0.478 144 I N 1.709 122.228 120.570 -0.084 0.000 2.913 144 I HA 0.409 4.574 4.170 -0.008 0.000 0.302 144 I C -1.665 174.359 176.117 -0.154 0.000 1.246 144 I CA -0.837 60.391 61.300 -0.120 0.000 1.010 144 I CB 2.159 39.923 38.000 -0.393 0.000 1.259 144 I HN 0.219 nan 8.210 nan 0.000 0.434 145 N N 3.658 122.275 118.700 -0.139 0.000 2.240 145 N HA 0.739 5.474 4.740 -0.008 0.000 0.302 145 N C -1.968 173.467 175.510 -0.125 0.000 1.106 145 N CA -0.338 52.642 53.050 -0.117 0.000 0.778 145 N CB 2.498 40.929 38.487 -0.092 0.000 1.431 145 N HN 0.297 nan 8.380 nan 0.000 0.479 146 V N 2.404 122.257 119.914 -0.101 0.000 2.577 146 V HA 0.522 4.638 4.120 -0.008 0.000 0.303 146 V C -0.874 175.144 176.094 -0.127 0.000 1.042 146 V CA -0.675 61.538 62.300 -0.145 0.000 0.872 146 V CB 1.693 33.434 31.823 -0.136 0.000 0.998 146 V HN 0.600 nan 8.190 nan 0.000 0.423 147 K N 3.152 123.437 120.400 -0.193 0.000 2.318 147 K HA 0.627 4.942 4.320 -0.008 0.000 0.249 147 K C -1.539 174.912 176.600 -0.248 0.000 0.942 147 K CA -0.280 55.936 56.287 -0.118 0.000 0.808 147 K CB 1.810 34.274 32.500 -0.060 0.000 1.189 147 K HN 0.561 nan 8.250 nan 0.000 0.428 148 W N 2.563 123.868 121.300 0.007 0.000 2.478 148 W HA 0.442 5.097 4.660 -0.009 0.000 0.318 148 W C -0.314 176.194 176.519 -0.018 0.000 1.062 148 W CA -0.601 56.753 57.345 0.015 0.000 1.210 148 W CB 1.375 30.862 29.460 0.045 0.000 1.325 148 W HN 0.029 nan 8.180 nan 0.000 0.496 149 K N 5.237 125.755 120.400 0.196 0.000 2.463 149 K HA 0.513 4.828 4.320 -0.008 0.000 0.255 149 K C -1.151 175.424 176.600 -0.041 0.000 0.942 149 K CA -0.952 55.360 56.287 0.042 0.000 0.814 149 K CB 2.308 34.793 32.500 -0.025 0.000 1.122 149 K HN 0.437 nan 8.250 nan 0.000 0.425 150 I N 2.474 122.952 120.570 -0.154 0.000 2.330 150 I HA 0.073 4.238 4.170 -0.008 0.000 0.289 150 I C -0.220 175.628 176.117 -0.448 0.000 1.001 150 I CA -0.209 60.847 61.300 -0.407 0.000 1.193 150 I CB 0.954 38.702 38.000 -0.420 0.000 1.345 150 I HN 0.561 nan 8.210 nan 0.000 0.461 151 D N 5.817 125.954 120.400 -0.439 0.000 2.697 151 D HA -0.195 4.440 4.640 -0.008 0.000 0.238 151 D C 1.190 177.362 176.300 -0.214 0.000 1.152 151 D CA 1.560 55.378 54.000 -0.303 0.000 0.666 151 D CB -0.740 39.874 40.800 -0.310 0.000 1.037 151 D HN 1.100 nan 8.370 nan 0.000 0.423 152 G N -0.721 107.975 108.800 -0.174 0.000 2.609 152 G HA2 -0.376 3.579 3.960 -0.008 0.000 0.235 152 G HA3 -0.376 3.579 3.960 -0.008 0.000 0.235 152 G C 0.461 175.298 174.900 -0.106 0.000 1.177 152 G CA 1.104 46.133 45.100 -0.118 0.000 0.707 152 G HN 1.428 nan 8.290 nan 0.000 0.513 153 S N 1.204 116.827 115.700 -0.129 0.000 2.537 153 S HA 0.430 4.896 4.470 -0.008 0.000 0.286 153 S C 0.280 174.833 174.600 -0.078 0.000 1.299 153 S CA 0.610 58.749 58.200 -0.100 0.000 1.067 153 S CB 1.637 64.766 63.200 -0.119 0.000 0.864 153 S HN 0.968 nan 8.310 nan 0.000 0.494 154 E N 2.085 122.260 120.200 -0.042 0.000 2.415 154 E HA 0.124 4.469 4.350 -0.008 0.000 0.262 154 E C -0.356 176.246 176.600 0.002 0.000 1.038 154 E CA -0.156 56.239 56.400 -0.008 0.000 0.921 154 E CB 0.454 30.154 29.700 -0.000 0.000 0.950 154 E HN 0.602 nan 8.360 nan 0.000 0.438 155 R N 3.166 123.695 120.500 0.049 0.000 2.792 155 R HA 0.117 4.452 4.340 -0.008 0.000 0.285 155 R C -1.628 174.739 176.300 0.113 0.000 1.207 155 R CA -0.440 55.692 56.100 0.053 0.000 1.091 155 R CB 1.528 31.832 30.300 0.007 0.000 1.263 155 R HN 0.704 nan 8.270 nan 0.000 0.403 156 Q N 2.454 122.311 119.800 0.095 0.000 2.303 156 Q HA 0.438 4.773 4.340 -0.008 0.000 0.267 156 Q C -1.234 174.801 176.000 0.058 0.000 1.011 156 Q CA -0.758 55.110 55.803 0.108 0.000 0.740 156 Q CB 2.417 31.249 28.738 0.156 0.000 1.250 156 Q HN 0.320 nan 8.270 nan 0.000 0.458 157 N N 0.490 119.205 118.700 0.025 0.000 2.839 157 N HA 0.313 5.048 4.740 -0.008 0.000 0.258 157 N C -0.553 174.949 175.510 -0.013 0.000 1.150 157 N CA 0.742 53.801 53.050 0.015 0.000 0.957 157 N CB 1.603 40.102 38.487 0.020 0.000 1.560 157 N HN 0.731 nan 8.380 nan 0.000 0.588 158 G N 0.778 109.571 108.800 -0.011 0.000 2.167 158 G HA2 -0.169 3.786 3.960 -0.008 0.000 0.194 158 G HA3 -0.169 3.786 3.960 -0.008 0.000 0.194 158 G C -0.685 174.179 174.900 -0.060 0.000 1.027 158 G CA 0.079 45.159 45.100 -0.033 0.000 0.717 158 G HN 0.508 nan 8.290 nan 0.000 0.501 159 V N 1.207 121.110 119.914 -0.018 0.000 2.427 159 V HA 0.744 4.859 4.120 -0.008 0.000 0.286 159 V C 0.003 176.136 176.094 0.065 0.000 1.034 159 V CA -0.921 61.386 62.300 0.012 0.000 0.893 159 V CB 1.774 33.656 31.823 0.097 0.000 0.982 159 V HN 0.262 nan 8.190 nan 0.000 0.452 160 L N 5.257 126.530 121.223 0.084 0.000 2.406 160 L HA 0.609 4.944 4.340 -0.008 0.000 0.272 160 L C -0.564 176.404 176.870 0.163 0.000 0.980 160 L CA -0.347 54.554 54.840 0.102 0.000 0.831 160 L CB 1.940 44.032 42.059 0.056 0.000 1.253 160 L HN 0.619 nan 8.230 nan 0.000 0.406 161 N N 1.810 120.633 118.700 0.204 0.000 2.362 161 N HA 0.595 5.330 4.740 -0.008 0.000 0.298 161 N C -0.846 174.833 175.510 0.283 0.000 1.048 161 N CA -0.304 52.922 53.050 0.292 0.000 0.858 161 N CB 2.547 41.246 38.487 0.354 0.000 1.218 161 N HN 0.454 nan 8.380 nan 0.000 0.488 162 S N 0.722 116.599 115.700 0.295 0.000 2.564 162 S HA 0.794 5.259 4.470 -0.008 0.000 0.274 162 S C -1.866 172.923 174.600 0.315 0.000 1.124 162 S CA -0.812 57.435 58.200 0.078 0.000 0.869 162 S CB 0.715 63.899 63.200 -0.027 0.000 1.105 162 S HN 0.566 nan 8.310 nan 0.000 0.472 163 W N 1.105 122.486 121.300 0.134 0.000 3.032 163 W HA 0.744 5.400 4.660 -0.006 0.000 0.341 163 W C -0.296 176.303 176.519 0.133 0.000 1.202 163 W CA -0.896 56.544 57.345 0.159 0.000 1.132 163 W CB -0.004 29.565 29.460 0.181 0.000 1.465 163 W HN 0.680 nan 8.180 nan 0.000 0.576 164 T N -1.235 113.532 114.554 0.355 0.000 2.927 164 T HA 0.339 4.684 4.350 -0.008 0.000 0.281 164 T C -0.240 174.638 174.700 0.297 0.000 0.998 164 T CA -0.628 61.591 62.100 0.200 0.000 1.019 164 T CB 1.350 70.288 68.868 0.117 0.000 1.061 164 T HN 0.439 nan 8.240 nan 0.000 0.518 165 D N 0.580 121.081 120.400 0.168 0.000 2.358 165 D HA 0.126 4.761 4.640 -0.008 0.000 0.244 165 D C 0.332 176.655 176.300 0.039 0.000 1.163 165 D CA -0.200 53.906 54.000 0.176 0.000 0.945 165 D CB 0.628 41.486 40.800 0.096 0.000 1.152 165 D HN 0.696 nan 8.370 nan 0.000 0.451 166 Q N 0.882 120.645 119.800 -0.061 0.000 2.286 166 Q HA -0.059 4.276 4.340 -0.008 0.000 0.290 166 Q C -0.697 175.165 176.000 -0.229 0.000 1.049 166 Q CA 0.150 55.706 55.803 -0.412 0.000 0.923 166 Q CB 0.419 28.961 28.738 -0.326 0.000 1.183 166 Q HN 0.254 nan 8.270 nan 0.000 0.383 167 D N 1.355 121.594 120.400 -0.268 0.000 2.425 167 D HA -0.034 4.601 4.640 -0.008 0.000 0.247 167 D C 0.797 177.027 176.300 -0.117 0.000 1.147 167 D CA 0.650 54.559 54.000 -0.152 0.000 0.879 167 D CB 0.880 41.596 40.800 -0.141 0.000 1.179 167 D HN 0.628 nan 8.370 nan 0.000 0.456 168 S N 3.431 119.088 115.700 -0.072 0.000 2.406 168 S HA -0.164 4.301 4.470 -0.008 0.000 0.228 168 S C 1.675 176.248 174.600 -0.045 0.000 1.020 168 S CA 0.594 58.766 58.200 -0.046 0.000 0.965 168 S CB -0.040 63.145 63.200 -0.025 0.000 0.798 168 S HN 0.541 nan 8.310 nan 0.000 0.488 169 K N 1.257 121.627 120.400 -0.050 0.000 2.202 169 K HA -0.029 4.286 4.320 -0.008 0.000 0.201 169 K C 0.939 177.506 176.600 -0.055 0.000 1.051 169 K CA 1.403 57.664 56.287 -0.044 0.000 0.977 169 K CB 0.081 32.560 32.500 -0.035 0.000 0.792 169 K HN 0.555 nan 8.250 nan 0.000 0.469 170 D N -1.961 118.395 120.400 -0.073 0.000 2.500 170 D HA 0.078 4.713 4.640 -0.008 0.000 0.217 170 D C -0.057 176.172 176.300 -0.118 0.000 1.159 170 D CA 0.029 53.980 54.000 -0.080 0.000 0.828 170 D CB 0.668 41.431 40.800 -0.062 0.000 1.039 170 D HN -0.035 nan 8.370 nan 0.000 0.512 171 S N -0.789 114.823 115.700 -0.147 0.000 3.382 171 S HA -0.169 4.296 4.470 -0.008 0.000 0.293 171 S C 0.574 175.031 174.600 -0.237 0.000 1.262 171 S CA 1.039 59.119 58.200 -0.200 0.000 0.969 171 S CB -2.451 60.627 63.200 -0.204 0.000 1.136 171 S HN 0.857 nan 8.310 nan 0.000 0.635 172 T N -1.308 113.111 114.554 -0.226 0.000 2.884 172 T HA 0.748 5.093 4.350 -0.008 0.000 0.277 172 T C -0.346 174.048 174.700 -0.510 0.000 0.976 172 T CA -0.537 61.438 62.100 -0.208 0.000 0.956 172 T CB 0.914 69.717 68.868 -0.108 0.000 1.113 172 T HN 0.167 nan 8.240 nan 0.000 0.554 173 Y N -0.839 119.244 120.300 -0.361 0.000 2.485 173 Y HA 0.653 5.198 4.550 -0.008 0.000 0.345 173 Y C 0.414 175.905 175.900 -0.681 0.000 0.998 173 Y CA -0.812 56.974 58.100 -0.523 0.000 1.059 173 Y CB 2.694 40.724 38.460 -0.717 0.000 1.234 173 Y HN 0.761 nan 8.280 nan 0.000 0.461 174 S N 2.746 118.401 115.700 -0.076 0.000 2.634 174 S HA 0.741 5.206 4.470 -0.008 0.000 0.296 174 S C -1.301 173.548 174.600 0.415 0.000 1.104 174 S CA -0.885 57.407 58.200 0.155 0.000 0.920 174 S CB 1.920 65.192 63.200 0.121 0.000 1.111 174 S HN 0.664 nan 8.310 nan 0.000 0.493 175 M N 1.798 121.712 119.600 0.524 0.000 2.433 175 M HA 0.566 5.041 4.480 -0.008 0.000 0.290 175 M C -1.451 175.118 176.300 0.448 0.000 1.173 175 M CA -0.273 55.327 55.300 0.501 0.000 0.905 175 M CB 2.079 34.965 32.600 0.476 0.000 1.692 175 M HN 0.624 nan 8.290 nan 0.000 0.462 176 S N 1.725 117.677 115.700 0.421 0.000 2.513 176 S HA 0.760 5.225 4.470 -0.008 0.000 0.299 176 S C -1.465 173.312 174.600 0.295 0.000 1.087 176 S CA -0.452 57.982 58.200 0.390 0.000 1.012 176 S CB 1.867 65.320 63.200 0.421 0.000 1.044 176 S HN 0.713 nan 8.310 nan 0.000 0.485 177 S N 2.515 118.368 115.700 0.255 0.000 2.594 177 S HA 0.657 5.122 4.470 -0.008 0.000 0.296 177 S C -1.229 173.596 174.600 0.375 0.000 1.124 177 S CA -0.418 57.988 58.200 0.343 0.000 1.011 177 S CB 1.241 64.678 63.200 0.395 0.000 1.016 177 S HN 0.730 nan 8.310 nan 0.000 0.485 178 T N 4.970 119.663 114.554 0.233 0.000 2.786 178 T HA 0.465 4.810 4.350 -0.008 0.000 0.283 178 T C -0.953 173.669 174.700 -0.131 0.000 0.992 178 T CA -0.381 61.749 62.100 0.050 0.000 0.954 178 T CB 1.043 69.912 68.868 0.003 0.000 0.934 178 T HN 0.520 nan 8.240 nan 0.000 0.440 179 L N 4.032 124.978 121.223 -0.461 0.000 2.276 179 L HA 0.543 4.878 4.340 -0.008 0.000 0.286 179 L C -0.251 176.395 176.870 -0.373 0.000 1.024 179 L CA 0.134 54.587 54.840 -0.646 0.000 0.826 179 L CB 1.025 42.264 42.059 -1.368 0.000 1.211 179 L HN 0.545 nan 8.230 nan 0.000 0.422 180 T N 6.579 121.000 114.554 -0.222 0.000 2.756 180 T HA 0.563 4.908 4.350 -0.008 0.000 0.290 180 T C -0.166 174.471 174.700 -0.104 0.000 0.985 180 T CA -0.236 61.772 62.100 -0.153 0.000 0.955 180 T CB 0.426 69.232 68.868 -0.103 0.000 0.930 180 T HN 0.407 nan 8.240 nan 0.000 0.451 181 L N 2.619 123.787 121.223 -0.092 0.000 2.313 181 L HA 0.606 4.941 4.340 -0.008 0.000 0.268 181 L C 1.141 178.006 176.870 -0.008 0.000 1.010 181 L CA -1.225 53.606 54.840 -0.015 0.000 0.814 181 L CB 1.720 43.819 42.059 0.067 0.000 1.304 181 L HN 0.606 nan 8.230 nan 0.000 0.441 182 T N -2.845 111.724 114.554 0.025 0.000 2.899 182 T HA 0.093 4.438 4.350 -0.008 0.000 0.295 182 T C 0.859 175.601 174.700 0.069 0.000 1.033 182 T CA -0.555 61.561 62.100 0.027 0.000 1.084 182 T CB 1.310 70.194 68.868 0.026 0.000 0.979 182 T HN 0.687 nan 8.240 nan 0.000 0.532 183 K N 0.890 121.326 120.400 0.060 0.000 2.063 183 K HA -0.188 4.127 4.320 -0.008 0.000 0.208 183 K C 1.562 178.244 176.600 0.136 0.000 1.048 183 K CA 2.046 58.403 56.287 0.116 0.000 0.928 183 K CB -0.308 32.235 32.500 0.071 0.000 0.713 183 K HN 0.774 nan 8.250 nan 0.000 0.442 184 D N 0.088 120.534 120.400 0.076 0.000 2.178 184 D HA -0.196 4.439 4.640 -0.008 0.000 0.201 184 D C 1.800 178.126 176.300 0.044 0.000 0.980 184 D CA 1.062 55.090 54.000 0.047 0.000 0.842 184 D CB -0.109 40.705 40.800 0.024 0.000 0.948 184 D HN 0.358 nan 8.370 nan 0.000 0.472 185 E N 0.228 120.473 120.200 0.076 0.000 2.112 185 E HA -0.176 4.169 4.350 -0.008 0.000 0.190 185 E C 2.029 178.724 176.600 0.159 0.000 0.979 185 E CA 0.344 56.795 56.400 0.084 0.000 0.814 185 E CB -0.470 29.291 29.700 0.101 0.000 0.762 185 E HN 0.277 nan 8.360 nan 0.000 0.460 186 Y N 1.530 121.876 120.300 0.076 0.000 2.165 186 Y HA -0.165 4.381 4.550 -0.007 0.000 0.286 186 Y C 1.795 177.786 175.900 0.151 0.000 1.155 186 Y CA 2.241 60.413 58.100 0.121 0.000 1.164 186 Y CB -0.281 38.181 38.460 0.004 0.000 0.978 186 Y HN 0.112 nan 8.280 nan 0.000 0.513 187 E N -0.369 119.792 120.200 -0.065 0.000 2.265 187 E HA -0.213 4.133 4.350 -0.008 0.000 0.196 187 E C 2.093 178.603 176.600 -0.151 0.000 0.996 187 E CA 0.700 57.011 56.400 -0.148 0.000 0.832 187 E CB -0.113 29.570 29.700 -0.029 0.000 0.756 187 E HN 0.304 nan 8.360 nan 0.000 0.491 188 R N -0.251 120.149 120.500 -0.167 0.000 2.316 188 R HA -0.005 4.330 4.340 -0.008 0.000 0.202 188 R C 0.032 175.986 176.300 -0.576 0.000 1.029 188 R CA 0.663 56.554 56.100 -0.349 0.000 1.018 188 R CB 0.194 30.253 30.300 -0.403 0.000 0.888 188 R HN 0.093 nan 8.270 nan 0.000 0.471 189 H N -2.932 116.106 119.070 -0.055 0.000 2.977 189 H HA 0.196 4.747 4.556 -0.008 0.000 0.350 189 H C -0.231 175.030 175.328 -0.113 0.000 1.238 189 H CA -0.802 55.179 56.048 -0.112 0.000 1.124 189 H CB 1.443 31.087 29.762 -0.196 0.000 1.866 189 H HN -0.073 nan 8.280 nan 0.000 0.550 190 N N -0.175 118.510 118.700 -0.025 0.000 2.646 190 N HA -0.066 4.669 4.740 -0.008 0.000 0.214 190 N C 0.084 175.527 175.510 -0.111 0.000 1.042 190 N CA 0.329 53.362 53.050 -0.028 0.000 0.925 190 N CB 0.796 39.270 38.487 -0.021 0.000 1.383 190 N HN 0.381 nan 8.380 nan 0.000 0.439 191 S N 0.272 115.806 115.700 -0.277 0.000 2.438 191 S HA 0.350 4.815 4.470 -0.008 0.000 0.293 191 S C -1.387 172.882 174.600 -0.551 0.000 1.141 191 S CA -0.554 57.467 58.200 -0.299 0.000 1.080 191 S CB 0.118 63.203 63.200 -0.191 0.000 0.978 191 S HN 0.180 nan 8.310 nan 0.000 0.479 192 Y N 2.803 122.862 120.300 -0.402 0.000 2.328 192 Y HA 0.443 4.989 4.550 -0.008 0.000 0.336 192 Y C 0.509 176.315 175.900 -0.157 0.000 0.960 192 Y CA -0.558 57.365 58.100 -0.295 0.000 1.134 192 Y CB 2.222 40.379 38.460 -0.506 0.000 1.166 192 Y HN 0.595 nan 8.280 nan 0.000 0.464 193 T N 2.553 117.177 114.554 0.116 0.000 2.848 193 T HA 0.242 4.588 4.350 -0.008 0.000 0.285 193 T C -1.137 173.540 174.700 -0.039 0.000 0.995 193 T CA -0.603 61.520 62.100 0.039 0.000 0.970 193 T CB 1.058 69.902 68.868 -0.040 0.000 0.976 193 T HN 0.733 nan 8.240 nan 0.000 0.441 194 c N 4.160 122.583 118.600 -0.295 0.000 2.285 194 c HA 0.611 5.176 4.570 -0.008 0.000 0.335 194 c C 0.185 174.035 174.090 -0.401 0.000 1.267 194 c CA -0.398 55.496 56.329 -0.724 0.000 1.762 194 c CB -1.071 40.986 42.510 -0.754 0.000 2.365 194 c HN 0.987 nan 8.230 nan 0.000 0.527 195 E N 4.467 124.433 120.200 -0.391 0.000 2.199 195 E HA 0.655 5.000 4.350 -0.008 0.000 0.265 195 E C -0.999 175.472 176.600 -0.214 0.000 0.882 195 E CA -0.360 55.902 56.400 -0.230 0.000 0.759 195 E CB 1.731 31.336 29.700 -0.158 0.000 1.148 195 E HN 0.899 nan 8.360 nan 0.000 0.412 196 A N 3.497 126.215 122.820 -0.169 0.000 2.318 196 A HA 0.527 4.842 4.320 -0.008 0.000 0.324 196 A C -0.541 176.975 177.584 -0.114 0.000 1.170 196 A CA -0.562 51.377 52.037 -0.163 0.000 0.810 196 A CB 1.793 20.683 19.000 -0.183 0.000 1.198 196 A HN 0.533 nan 8.150 nan 0.000 0.484 197 T N 3.062 117.553 114.554 -0.105 0.000 2.756 197 T HA 0.465 4.810 4.350 -0.008 0.000 0.290 197 T C -0.774 173.905 174.700 -0.035 0.000 0.985 197 T CA 0.047 62.105 62.100 -0.069 0.000 0.955 197 T CB -0.145 68.678 68.868 -0.075 0.000 0.930 197 T HN 0.664 nan 8.240 nan 0.000 0.451 198 H N 2.305 121.293 119.070 -0.137 0.000 2.851 198 H HA 0.238 4.790 4.556 -0.008 0.000 0.372 198 H C 0.899 176.182 175.328 -0.074 0.000 1.158 198 H CA -0.739 55.228 56.048 -0.134 0.000 1.159 198 H CB 1.839 31.500 29.762 -0.168 0.000 1.757 198 H HN 0.614 nan 8.280 nan 0.000 0.546 199 K N 0.621 120.735 120.400 -0.477 0.000 2.218 199 K HA -0.146 4.169 4.320 -0.008 0.000 0.205 199 K C 1.279 177.822 176.600 -0.095 0.000 1.046 199 K CA 2.212 58.338 56.287 -0.269 0.000 0.933 199 K CB -0.233 32.076 32.500 -0.318 0.000 0.728 199 K HN 0.493 nan 8.250 nan 0.000 0.454 200 T N -1.494 113.073 114.554 0.021 0.000 3.051 200 T HA -0.063 4.282 4.350 -0.008 0.000 0.269 200 T C 0.830 175.566 174.700 0.060 0.000 1.127 200 T CA 0.395 62.556 62.100 0.102 0.000 1.107 200 T CB -0.339 68.659 68.868 0.217 0.000 0.898 200 T HN 0.349 nan 8.240 nan 0.000 0.517 201 S N 0.164 115.887 115.700 0.037 0.000 2.538 201 S HA 0.486 4.952 4.470 -0.008 0.000 0.288 201 S C 0.842 175.438 174.600 -0.007 0.000 1.108 201 S CA -0.327 57.883 58.200 0.017 0.000 0.971 201 S CB 1.986 65.197 63.200 0.020 0.000 1.041 201 S HN 0.239 nan 8.310 nan 0.000 0.483 202 T N 0.818 115.366 114.554 -0.009 0.000 2.857 202 T HA 0.063 4.408 4.350 -0.008 0.000 0.266 202 T C 1.059 175.746 174.700 -0.021 0.000 1.048 202 T CA 1.003 63.092 62.100 -0.017 0.000 1.139 202 T CB -0.664 68.196 68.868 -0.013 0.000 0.874 202 T HN 0.817 nan 8.240 nan 0.000 0.455 203 S N 2.510 118.199 115.700 -0.018 0.000 2.713 203 S HA 0.589 5.055 4.470 -0.008 0.000 0.283 203 S C -2.730 171.853 174.600 -0.028 0.000 1.161 203 S CA -1.716 56.470 58.200 -0.024 0.000 0.999 203 S CB 1.024 64.212 63.200 -0.021 0.000 1.039 203 S HN 0.214 nan 8.310 nan 0.000 0.548 204 P HA 0.371 nan 4.420 nan 0.000 0.276 204 P C -0.770 176.502 177.300 -0.046 0.000 1.252 204 P CA -0.620 62.451 63.100 -0.048 0.000 0.802 204 P CB 0.474 32.137 31.700 -0.062 0.000 1.035 205 I N 0.868 121.405 120.570 -0.056 0.000 2.362 205 I HA 0.542 4.707 4.170 -0.008 0.000 0.289 205 I C -0.763 175.309 176.117 -0.074 0.000 0.994 205 I CA -1.056 60.213 61.300 -0.051 0.000 1.158 205 I CB 1.686 39.664 38.000 -0.037 0.000 1.315 205 I HN 0.160 nan 8.210 nan 0.000 0.451 206 V N 4.651 124.527 119.914 -0.063 0.000 2.823 206 V HA 0.710 4.825 4.120 -0.008 0.000 0.312 206 V C -0.997 175.066 176.094 -0.053 0.000 1.072 206 V CA -0.463 61.791 62.300 -0.077 0.000 0.937 206 V CB 2.022 33.801 31.823 -0.073 0.000 1.013 206 V HN 0.907 nan 8.190 nan 0.000 0.430 207 K N 2.406 122.772 120.400 -0.057 0.000 2.375 207 K HA 0.868 5.183 4.320 -0.008 0.000 0.249 207 K C -0.775 175.834 176.600 0.015 0.000 0.942 207 K CA 0.114 56.391 56.287 -0.018 0.000 0.806 207 K CB 2.167 34.655 32.500 -0.019 0.000 1.227 207 K HN 1.274 nan 8.250 nan 0.000 0.430 208 S N 1.793 117.531 115.700 0.063 0.000 2.615 208 S HA 0.816 5.281 4.470 -0.008 0.000 0.269 208 S C -1.773 172.944 174.600 0.194 0.000 1.161 208 S CA -0.838 57.415 58.200 0.088 0.000 0.817 208 S CB 0.590 63.790 63.200 0.000 0.000 1.131 208 S HN 0.519 nan 8.310 nan 0.000 0.467 209 F N 0.009 120.030 119.950 0.118 0.000 2.685 209 F HA 0.803 5.326 4.527 -0.008 0.000 0.315 209 F C -1.470 174.430 175.800 0.165 0.000 1.126 209 F CA -0.999 57.069 58.000 0.114 0.000 0.950 209 F CB 0.939 40.001 39.000 0.103 0.000 1.360 209 F HN 0.508 nan 8.300 nan 0.000 0.469 210 N N 1.315 120.141 118.700 0.209 0.000 2.314 210 N HA 0.423 5.158 4.740 -0.008 0.000 0.294 210 N C -0.894 174.819 175.510 0.337 0.000 1.029 210 N CA -0.928 52.202 53.050 0.133 0.000 0.845 210 N CB 2.303 40.832 38.487 0.071 0.000 1.321 210 N HN 0.773 nan 8.380 nan 0.000 0.481 211 R N 0.000 120.696 120.500 0.326 0.000 2.786 211 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 211 R CA 0.000 56.292 56.100 0.321 0.000 0.921 211 R CB 0.000 30.415 30.300 0.192 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535