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 3ls1_1_A DATA FIRST_RESID 17 DATA SEQUENCE GPLGSCSSPQ VEIPTTYSPE KIAQLQVYVN PIAVARDGME KRLQGLIADQ DATA SEQUENCE NWVDTQTYIH GPLGQLRRDM LGLASSLLPK DQDKAKTLAK EVFGHLERLD DATA SEQUENCE AAAKDRNGSQ AKIQYQEALA DFDSFLNLLP QAS 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.981 3.960 0.035 0.000 0.244 17 G C 0.000 174.900 174.900 -0.001 0.000 0.946 17 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 18 P HA 0.252 nan 4.420 nan 0.000 0.261 18 P C 0.819 178.119 177.300 -0.001 0.000 1.183 18 P CA -0.388 62.711 63.100 -0.001 0.000 0.761 18 P CB 1.023 32.723 31.700 -0.001 0.000 0.785 19 L N 1.211 122.434 121.223 -0.001 0.000 2.416 19 L HA 0.154 4.516 4.340 0.035 0.000 0.216 19 L C 1.187 178.057 176.870 -0.001 0.000 1.098 19 L CA 0.272 55.111 54.840 -0.001 0.000 0.840 19 L CB -0.326 41.732 42.059 -0.001 0.000 0.981 19 L HN 0.614 nan 8.230 nan 0.000 0.462 20 G N 0.162 108.962 108.800 -0.001 0.000 2.432 20 G HA2 0.017 3.998 3.960 0.035 0.000 0.239 20 G HA3 0.017 3.998 3.960 0.035 0.000 0.239 20 G C -0.077 174.822 174.900 -0.001 0.000 1.291 20 G CA -0.027 45.072 45.100 -0.001 0.000 0.863 20 G HN 0.194 nan 8.290 nan 0.000 0.560 21 S N 0.263 115.962 115.700 -0.002 0.000 2.549 21 S HA 0.078 4.569 4.470 0.035 0.000 0.279 21 S C 1.113 175.712 174.600 -0.002 0.000 1.321 21 S CA -0.727 57.472 58.200 -0.002 0.000 1.054 21 S CB 0.481 63.679 63.200 -0.002 0.000 0.899 21 S HN 0.559 nan 8.310 nan 0.000 0.497 22 C N 3.785 123.084 119.300 -0.002 0.000 2.791 22 C HA 0.313 4.794 4.460 0.035 0.000 0.270 22 C C 1.269 176.258 174.990 -0.002 0.000 1.257 22 C CA -0.351 58.666 59.018 -0.002 0.000 1.699 22 C CB -1.578 26.161 27.740 -0.002 0.000 1.904 22 C HN 0.849 nan 8.230 nan 0.000 0.603 23 S N 1.400 117.099 115.700 -0.002 0.000 2.576 23 S HA 0.091 4.582 4.470 0.035 0.000 0.272 23 S C 0.473 175.071 174.600 -0.003 0.000 1.352 23 S CA 0.024 58.222 58.200 -0.003 0.000 1.021 23 S CB 0.462 63.660 63.200 -0.003 0.000 0.887 23 S HN 0.541 nan 8.310 nan 0.000 0.542 24 S N 3.794 119.492 115.700 -0.003 0.000 2.546 24 S HA 0.117 4.608 4.470 0.035 0.000 0.290 24 S C -1.953 172.644 174.600 -0.004 0.000 1.262 24 S CA -0.819 57.379 58.200 -0.004 0.000 1.083 24 S CB -0.334 62.863 63.200 -0.004 0.000 0.859 24 S HN 0.452 nan 8.310 nan 0.000 0.495 25 P HA 0.085 nan 4.420 nan 0.000 0.271 25 P C -0.717 176.580 177.300 -0.006 0.000 1.226 25 P CA -0.272 62.825 63.100 -0.004 0.000 0.765 25 P CB 0.289 31.987 31.700 -0.004 0.000 0.835 26 Q N 1.745 121.541 119.800 -0.006 0.000 2.916 26 Q HA 0.289 4.650 4.340 0.035 0.000 0.314 26 Q C -0.601 175.394 176.000 -0.009 0.000 1.194 26 Q CA -0.782 55.017 55.803 -0.008 0.000 1.079 26 Q CB 0.086 28.820 28.738 -0.008 0.000 1.322 26 Q HN 0.112 nan 8.270 nan 0.000 0.500 27 V N 3.927 123.835 119.914 -0.009 0.000 2.400 27 V HA -0.062 4.079 4.120 0.035 0.000 0.263 27 V C 0.999 177.085 176.094 -0.014 0.000 1.026 27 V CA 0.241 62.535 62.300 -0.010 0.000 1.077 27 V CB -0.386 31.432 31.823 -0.009 0.000 1.054 27 V HN 0.638 nan 8.190 nan 0.000 0.477 28 E N 6.718 126.909 120.200 -0.016 0.000 2.416 28 E HA 0.094 4.465 4.350 0.035 0.000 0.254 28 E C 0.003 176.587 176.600 -0.026 0.000 1.241 28 E CA -0.564 55.824 56.400 -0.020 0.000 0.969 28 E CB 0.857 30.545 29.700 -0.020 0.000 0.999 28 E HN 0.523 nan 8.360 nan 0.000 0.481 29 I N 1.663 122.214 120.570 -0.032 0.000 2.662 29 I HA 0.058 4.249 4.170 0.035 0.000 0.285 29 I C -1.572 174.512 176.117 -0.056 0.000 1.161 29 I CA -1.425 59.849 61.300 -0.043 0.000 1.415 29 I CB -0.363 37.610 38.000 -0.044 0.000 1.385 29 I HN 0.308 nan 8.210 nan 0.000 0.552 30 P HA 0.157 nan 4.420 nan 0.000 0.279 30 P C 0.275 177.491 177.300 -0.140 0.000 1.239 30 P CA -0.333 62.709 63.100 -0.096 0.000 0.789 30 P CB 1.175 32.813 31.700 -0.102 0.000 0.933 31 T N -2.821 111.648 114.554 -0.142 0.000 3.043 31 T HA 0.146 4.517 4.350 0.035 0.000 0.272 31 T C 0.647 175.226 174.700 -0.202 0.000 0.990 31 T CA -0.017 61.987 62.100 -0.160 0.000 0.897 31 T CB -0.325 68.486 68.868 -0.095 0.000 1.111 31 T HN 0.557 nan 8.240 nan 0.000 0.529 32 T N -0.249 114.186 114.554 -0.199 0.000 2.924 32 T HA 0.674 5.045 4.350 0.035 0.000 0.291 32 T C -1.189 173.355 174.700 -0.260 0.000 1.045 32 T CA -0.826 61.155 62.100 -0.197 0.000 1.015 32 T CB 1.245 70.077 68.868 -0.061 0.000 1.103 32 T HN 0.102 nan 8.240 nan 0.000 0.496 33 Y N 2.088 122.385 120.300 -0.005 0.000 2.336 33 Y HA 0.423 4.994 4.550 0.035 0.000 0.335 33 Y C 1.526 177.427 175.900 0.002 0.000 1.046 33 Y CA -0.472 57.627 58.100 -0.002 0.000 1.198 33 Y CB 0.717 39.176 38.460 -0.001 0.000 1.182 33 Y HN 0.924 nan 8.280 nan 0.000 0.502 34 S N 3.769 119.554 115.700 0.142 0.000 2.593 34 S HA 0.201 4.692 4.470 0.035 0.000 0.269 34 S C -1.921 172.739 174.600 0.099 0.000 1.334 34 S CA -1.176 57.079 58.200 0.092 0.000 1.015 34 S CB 1.338 64.575 63.200 0.060 0.000 0.912 34 S HN 0.422 nan 8.310 nan 0.000 0.541 35 P HA -0.136 nan 4.420 nan 0.000 0.216 35 P C 1.108 178.433 177.300 0.043 0.000 1.154 35 P CA 1.405 64.532 63.100 0.046 0.000 0.865 35 P CB -0.032 31.687 31.700 0.032 0.000 0.789 36 E N -0.148 120.079 120.200 0.045 0.000 2.033 36 E HA -0.236 4.135 4.350 0.035 0.000 0.199 36 E C 1.974 178.608 176.600 0.056 0.000 1.011 36 E CA 1.562 57.987 56.400 0.043 0.000 0.815 36 E CB -0.814 28.910 29.700 0.042 0.000 0.755 36 E HN 0.106 nan 8.360 nan 0.000 0.451 37 K N 0.632 121.083 120.400 0.085 0.000 2.057 37 K HA -0.029 4.312 4.320 0.035 0.000 0.207 37 K C 1.868 178.516 176.600 0.079 0.000 1.049 37 K CA 1.173 57.532 56.287 0.121 0.000 0.931 37 K CB -0.323 32.305 32.500 0.213 0.000 0.714 37 K HN 0.141 nan 8.250 nan 0.000 0.440 38 I N 0.151 120.753 120.570 0.053 0.000 2.353 38 I HA -0.184 4.007 4.170 0.035 0.000 0.248 38 I C 2.162 178.270 176.117 -0.014 0.000 1.119 38 I CA 1.113 62.394 61.300 -0.033 0.000 1.417 38 I CB -0.507 37.479 38.000 -0.023 0.000 1.078 38 I HN 0.224 nan 8.210 nan 0.000 0.421 39 A N 0.401 123.227 122.820 0.011 0.000 1.898 39 A HA -0.219 4.122 4.320 0.035 0.000 0.216 39 A C 2.236 179.828 177.584 0.014 0.000 1.181 39 A CA 1.276 53.318 52.037 0.008 0.000 0.620 39 A CB -0.512 18.494 19.000 0.010 0.000 0.819 39 A HN 0.433 nan 8.150 nan 0.000 0.442 40 Q N -0.799 119.021 119.800 0.034 0.000 2.050 40 Q HA -0.160 4.201 4.340 0.035 0.000 0.202 40 Q C 1.906 177.967 176.000 0.102 0.000 0.980 40 Q CA 1.403 57.241 55.803 0.057 0.000 0.840 40 Q CB -0.358 28.432 28.738 0.086 0.000 0.898 40 Q HN 0.503 nan 8.270 nan 0.000 0.424 41 L N 0.658 121.939 121.223 0.096 0.000 2.129 41 L HA -0.241 4.120 4.340 0.035 0.000 0.212 41 L C 2.348 179.291 176.870 0.123 0.000 1.087 41 L CA 1.677 56.593 54.840 0.127 0.000 0.757 41 L CB -0.620 41.418 42.059 -0.034 0.000 0.896 41 L HN 0.212 nan 8.230 nan 0.000 0.434 42 Q N -0.888 118.937 119.800 0.042 0.000 2.224 42 Q HA -0.104 4.257 4.340 0.035 0.000 0.203 42 Q C 2.186 178.190 176.000 0.007 0.000 0.970 42 Q CA 1.015 56.833 55.803 0.024 0.000 0.865 42 Q CB -0.103 28.635 28.738 0.001 0.000 0.922 42 Q HN 0.337 nan 8.270 nan 0.000 0.445 43 V N 0.054 119.939 119.914 -0.048 0.000 2.392 43 V HA -0.278 3.863 4.120 0.035 0.000 0.249 43 V C 1.467 177.423 176.094 -0.229 0.000 1.059 43 V CA 1.948 64.144 62.300 -0.174 0.000 1.051 43 V CB -0.630 31.018 31.823 -0.290 0.000 0.658 43 V HN 0.436 nan 8.190 nan 0.000 0.455 44 Y N -0.958 119.362 120.300 0.035 0.000 2.314 44 Y HA -0.025 4.546 4.550 0.035 0.000 0.294 44 Y C 2.394 178.341 175.900 0.079 0.000 1.119 44 Y CA 0.868 59.003 58.100 0.058 0.000 1.179 44 Y CB -0.679 37.826 38.460 0.074 0.000 1.025 44 Y HN -0.006 nan 8.280 nan 0.000 0.541 45 V N 0.693 120.740 119.914 0.221 0.000 2.392 45 V HA -0.315 3.826 4.120 0.035 0.000 0.249 45 V C 1.913 178.084 176.094 0.129 0.000 1.059 45 V CA 1.858 64.263 62.300 0.175 0.000 1.051 45 V CB -0.622 31.266 31.823 0.108 0.000 0.658 45 V HN 0.463 nan 8.190 nan 0.000 0.455 46 N N 0.541 119.287 118.700 0.078 0.000 2.021 46 N HA -0.142 4.619 4.740 0.035 0.000 0.198 46 N C -0.330 175.222 175.510 0.069 0.000 1.041 46 N CA 2.310 55.391 53.050 0.052 0.000 0.862 46 N CB -1.816 36.681 38.487 0.017 0.000 1.048 46 N HN 0.414 nan 8.380 nan 0.000 0.427 47 P HA 0.024 nan 4.420 nan 0.000 0.222 47 P C 1.625 179.001 177.300 0.126 0.000 1.153 47 P CA 0.831 63.978 63.100 0.079 0.000 0.798 47 P CB 0.089 31.828 31.700 0.065 0.000 0.796 48 I N 0.121 120.793 120.570 0.171 0.000 2.315 48 I HA -0.175 4.016 4.170 0.035 0.000 0.248 48 I C 2.539 178.808 176.117 0.254 0.000 1.117 48 I CA 1.258 62.716 61.300 0.263 0.000 1.404 48 I CB -0.644 37.542 38.000 0.309 0.000 1.071 48 I HN -0.094 nan 8.210 nan 0.000 0.419 49 A N 0.320 123.231 122.820 0.151 0.000 1.930 49 A HA -0.123 4.218 4.320 0.035 0.000 0.217 49 A C 2.423 180.045 177.584 0.063 0.000 1.175 49 A CA 1.366 53.446 52.037 0.071 0.000 0.627 49 A CB -0.862 18.168 19.000 0.051 0.000 0.815 49 A HN 0.214 nan 8.150 nan 0.000 0.443 50 V N -0.029 119.935 119.914 0.083 0.000 2.287 50 V HA -0.302 3.839 4.120 0.035 0.000 0.248 50 V C 3.069 179.233 176.094 0.117 0.000 1.053 50 V CA 2.136 64.486 62.300 0.082 0.000 1.027 50 V CB -1.227 30.639 31.823 0.072 0.000 0.646 50 V HN 0.623 nan 8.190 nan 0.000 0.447 51 A N 0.139 123.055 122.820 0.160 0.000 1.877 51 A HA -0.250 4.091 4.320 0.035 0.000 0.216 51 A C 2.290 180.023 177.584 0.249 0.000 1.186 51 A CA 2.106 54.281 52.037 0.230 0.000 0.620 51 A CB -0.560 18.602 19.000 0.269 0.000 0.822 51 A HN 0.464 nan 8.150 nan 0.000 0.443 52 R N 0.483 121.057 120.500 0.123 0.000 2.083 52 R HA -0.185 4.176 4.340 0.035 0.000 0.237 52 R C 1.728 177.982 176.300 -0.076 0.000 1.137 52 R CA 2.288 58.250 56.100 -0.231 0.000 0.951 52 R CB -0.975 28.925 30.300 -0.666 0.000 0.851 52 R HN 0.538 nan 8.270 nan 0.000 0.434 53 D N -1.405 118.987 120.400 -0.014 0.000 2.117 53 D HA -0.061 4.600 4.640 0.035 0.000 0.197 53 D C 1.739 178.080 176.300 0.068 0.000 0.987 53 D CA 1.725 55.735 54.000 0.016 0.000 0.829 53 D CB -0.557 40.258 40.800 0.025 0.000 0.961 53 D HN 0.415 nan 8.370 nan 0.000 0.460 54 G N -0.333 108.549 108.800 0.136 0.000 2.443 54 G HA2 -0.213 3.768 3.960 0.035 0.000 0.219 54 G HA3 -0.213 3.768 3.960 0.035 0.000 0.219 54 G C 1.609 176.609 174.900 0.165 0.000 1.131 54 G CA 0.452 45.678 45.100 0.209 0.000 0.775 54 G HN 0.255 nan 8.290 nan 0.000 0.547 55 M N -0.210 119.517 119.600 0.211 0.000 2.200 55 M HA 0.028 4.529 4.480 0.035 0.000 0.265 55 M C 2.402 178.831 176.300 0.215 0.000 1.066 55 M CA 1.401 56.842 55.300 0.235 0.000 1.127 55 M CB -0.052 32.704 32.600 0.261 0.000 1.379 55 M HN 0.247 nan 8.290 nan 0.000 0.420 56 E N 0.772 121.047 120.200 0.125 0.000 2.106 56 E HA -0.127 4.244 4.350 0.035 0.000 0.192 56 E C 1.621 178.254 176.600 0.055 0.000 0.984 56 E CA 1.511 57.981 56.400 0.117 0.000 0.806 56 E CB 0.223 29.946 29.700 0.037 0.000 0.750 56 E HN 0.354 nan 8.360 nan 0.000 0.458 57 K N -0.764 119.642 120.400 0.010 0.000 2.057 57 K HA 0.069 4.410 4.320 0.035 0.000 0.209 57 K C 2.352 178.892 176.600 -0.099 0.000 1.028 57 K CA 0.801 57.069 56.287 -0.032 0.000 0.950 57 K CB -0.205 32.288 32.500 -0.013 0.000 0.784 57 K HN -0.116 nan 8.250 nan 0.000 0.448 58 R N 1.401 121.810 120.500 -0.151 0.000 2.062 58 R HA -0.032 4.329 4.340 0.035 0.000 0.226 58 R C 2.153 178.204 176.300 -0.415 0.000 1.125 58 R CA 1.039 56.983 56.100 -0.261 0.000 0.966 58 R CB -0.810 29.335 30.300 -0.258 0.000 0.861 58 R HN 0.132 nan 8.270 nan 0.000 0.433 59 L N 1.115 122.001 121.223 -0.562 0.000 2.017 59 L HA -0.114 4.247 4.340 0.035 0.000 0.208 59 L C 2.307 178.965 176.870 -0.354 0.000 1.073 59 L CA 2.040 56.585 54.840 -0.493 0.000 0.745 59 L CB -0.940 40.974 42.059 -0.242 0.000 0.894 59 L HN 0.438 nan 8.230 nan 0.000 0.432 60 Q N -0.807 118.783 119.800 -0.350 0.000 2.062 60 Q HA -0.243 4.118 4.340 0.035 0.000 0.209 60 Q C 2.009 177.798 176.000 -0.351 0.000 0.996 60 Q CA 2.226 57.722 55.803 -0.511 0.000 0.859 60 Q CB -0.614 27.955 28.738 -0.283 0.000 0.920 60 Q HN 0.670 nan 8.270 nan 0.000 0.415 61 G N 0.254 108.904 108.800 -0.251 0.000 2.408 61 G HA2 -0.198 3.783 3.960 0.035 0.000 0.217 61 G HA3 -0.198 3.783 3.960 0.035 0.000 0.217 61 G C 1.363 176.127 174.900 -0.227 0.000 1.150 61 G CA 0.581 45.560 45.100 -0.203 0.000 0.776 61 G HN 0.299 nan 8.290 nan 0.000 0.542 62 L N 0.022 121.097 121.223 -0.246 0.000 2.046 62 L HA -0.023 4.338 4.340 0.035 0.000 0.208 62 L C 2.836 179.515 176.870 -0.318 0.000 1.077 62 L CA 0.756 55.449 54.840 -0.245 0.000 0.747 62 L CB -0.308 41.632 42.059 -0.198 0.000 0.896 62 L HN 0.205 nan 8.230 nan 0.000 0.432 63 I N -0.289 120.118 120.570 -0.272 0.000 2.252 63 I HA -0.267 3.924 4.170 0.035 0.000 0.245 63 I C 2.771 178.716 176.117 -0.286 0.000 1.102 63 I CA 1.141 62.306 61.300 -0.226 0.000 1.385 63 I CB -0.419 37.506 38.000 -0.124 0.000 1.064 63 I HN 0.191 nan 8.210 nan 0.000 0.414 64 A N 0.352 123.024 122.820 -0.246 0.000 1.933 64 A HA -0.209 4.132 4.320 0.035 0.000 0.218 64 A C 1.725 179.178 177.584 -0.219 0.000 1.175 64 A CA 1.834 53.759 52.037 -0.187 0.000 0.628 64 A CB -0.489 18.416 19.000 -0.158 0.000 0.814 64 A HN 0.350 nan 8.150 nan 0.000 0.444 65 D N -0.638 119.597 120.400 -0.276 0.000 2.363 65 D HA 0.051 4.712 4.640 0.035 0.000 0.226 65 D C 0.255 176.286 176.300 -0.448 0.000 1.020 65 D CA 0.472 54.299 54.000 -0.288 0.000 0.892 65 D CB -0.241 40.409 40.800 -0.250 0.000 0.900 65 D HN 0.573 nan 8.370 nan 0.000 0.531 66 Q N -0.470 118.895 119.800 -0.725 0.000 2.494 66 Q HA -0.206 4.155 4.340 0.035 0.000 0.266 66 Q C -0.228 174.882 176.000 -1.482 0.000 1.053 66 Q CA 0.254 55.264 55.803 -1.321 0.000 1.029 66 Q CB -1.646 26.779 28.738 -0.522 0.000 1.423 66 Q HN 0.131 nan 8.270 nan 0.000 0.516 67 N N -0.076 118.030 118.700 -0.991 0.000 2.868 67 N HA 0.082 4.843 4.740 0.035 0.000 0.252 67 N C 0.060 175.348 175.510 -0.371 0.000 1.130 67 N CA -0.038 52.690 53.050 -0.538 0.000 1.026 67 N CB -0.057 38.256 38.487 -0.289 0.000 1.335 67 N HN 0.300 nan 8.380 nan 0.000 0.516 68 W N 1.914 123.214 121.300 0.000 0.000 2.418 68 W HA -0.079 4.574 4.660 -0.012 0.000 0.292 68 W C 2.005 178.540 176.519 0.026 0.000 1.213 68 W CA -0.097 57.254 57.345 0.010 0.000 1.283 68 W CB -0.016 29.449 29.460 0.008 0.000 1.119 68 W HN 0.213 nan 8.180 nan 0.000 0.542 69 V N 0.949 120.990 119.914 0.211 0.000 2.295 69 V HA -0.306 3.835 4.120 0.035 0.000 0.246 69 V C 1.727 177.896 176.094 0.125 0.000 1.049 69 V CA 2.182 64.567 62.300 0.142 0.000 1.024 69 V CB -0.756 31.122 31.823 0.090 0.000 0.648 69 V HN 0.096 nan 8.190 nan 0.000 0.447 70 D N -0.683 119.770 120.400 0.089 0.000 2.224 70 D HA -0.091 4.570 4.640 0.035 0.000 0.205 70 D C 2.238 178.629 176.300 0.151 0.000 0.965 70 D CA 1.312 55.370 54.000 0.098 0.000 0.852 70 D CB -0.329 40.500 40.800 0.048 0.000 0.947 70 D HN 0.371 nan 8.370 nan 0.000 0.494 71 T N 1.219 115.862 114.554 0.148 0.000 2.665 71 T HA -0.196 4.175 4.350 0.035 0.000 0.268 71 T C 1.964 176.811 174.700 0.245 0.000 1.035 71 T CA 1.275 63.499 62.100 0.206 0.000 1.151 71 T CB -0.166 68.874 68.868 0.288 0.000 0.862 71 T HN 0.264 nan 8.240 nan 0.000 0.438 72 Q N 0.051 119.987 119.800 0.228 0.000 2.119 72 Q HA -0.072 4.289 4.340 0.035 0.000 0.201 72 Q C 2.626 178.781 176.000 0.258 0.000 0.972 72 Q CA 1.446 57.386 55.803 0.230 0.000 0.847 72 Q CB -0.291 28.571 28.738 0.207 0.000 0.903 72 Q HN 0.452 nan 8.270 nan 0.000 0.433 73 T N 0.113 114.790 114.554 0.206 0.000 2.821 73 T HA -0.181 4.190 4.350 0.035 0.000 0.267 73 T C 1.405 176.196 174.700 0.151 0.000 1.046 73 T CA 1.022 63.224 62.100 0.170 0.000 1.139 73 T CB -0.391 68.549 68.868 0.120 0.000 0.871 73 T HN 0.335 nan 8.240 nan 0.000 0.454 74 Y N 1.423 121.779 120.300 0.093 0.000 2.165 74 Y HA -0.116 4.456 4.550 0.037 0.000 0.286 74 Y C 2.016 177.957 175.900 0.068 0.000 1.155 74 Y CA 1.082 59.227 58.100 0.076 0.000 1.164 74 Y CB -0.355 38.146 38.460 0.067 0.000 0.978 74 Y HN 0.167 nan 8.280 nan 0.000 0.513 75 I N -1.062 119.585 120.570 0.128 0.000 2.252 75 I HA -0.341 3.850 4.170 0.035 0.000 0.245 75 I C 2.211 178.247 176.117 -0.135 0.000 1.102 75 I CA 1.385 62.684 61.300 -0.001 0.000 1.385 75 I CB -0.512 37.468 38.000 -0.033 0.000 1.064 75 I HN 0.309 nan 8.210 nan 0.000 0.414 76 H N 0.121 119.189 119.070 -0.003 0.000 2.470 76 H HA 0.022 4.598 4.556 0.033 0.000 0.289 76 H C 1.994 177.298 175.328 -0.040 0.000 1.033 76 H CA 1.372 57.415 56.048 -0.009 0.000 1.331 76 H CB 0.022 29.788 29.762 0.007 0.000 1.414 76 H HN 0.376 nan 8.280 nan 0.000 0.545 77 G N 1.098 109.906 108.800 0.013 0.000 2.618 77 G HA2 -0.047 3.934 3.960 0.035 0.000 0.222 77 G HA3 -0.047 3.934 3.960 0.035 0.000 0.222 77 G C -0.855 173.957 174.900 -0.147 0.000 1.520 77 G CA -0.095 44.973 45.100 -0.053 0.000 0.930 77 G HN 0.193 nan 8.290 nan 0.000 0.547 78 P HA -0.040 nan 4.420 nan 0.000 0.217 78 P C 1.335 178.479 177.300 -0.260 0.000 1.148 78 P CA 1.028 63.894 63.100 -0.390 0.000 0.834 78 P CB -0.030 31.080 31.700 -0.983 0.000 0.783 79 L N -2.714 118.367 121.223 -0.237 0.000 2.700 79 L HA 0.299 4.660 4.340 0.035 0.000 0.234 79 L C 2.054 178.895 176.870 -0.049 0.000 1.156 79 L CA 0.109 54.897 54.840 -0.087 0.000 0.946 79 L CB -0.465 41.583 42.059 -0.019 0.000 1.216 79 L HN -0.016 nan 8.230 nan 0.000 0.493 80 G N -0.409 108.365 108.800 -0.044 0.000 2.511 80 G HA2 -0.186 3.795 3.960 0.035 0.000 0.217 80 G HA3 -0.186 3.795 3.960 0.035 0.000 0.217 80 G C 1.320 176.233 174.900 0.020 0.000 1.133 80 G CA 0.115 45.217 45.100 0.003 0.000 0.792 80 G HN 0.268 nan 8.290 nan 0.000 0.539 81 Q N -0.619 119.182 119.800 0.003 0.000 2.282 81 Q HA 0.345 4.706 4.340 0.035 0.000 0.206 81 Q C 1.907 177.903 176.000 -0.007 0.000 0.878 81 Q CA -0.193 55.613 55.803 0.005 0.000 0.944 81 Q CB 0.141 28.884 28.738 0.009 0.000 1.100 81 Q HN 0.343 nan 8.270 nan 0.000 0.509 82 L N -0.114 121.097 121.223 -0.019 0.000 2.156 82 L HA -0.015 4.346 4.340 0.035 0.000 0.208 82 L C 2.112 178.911 176.870 -0.117 0.000 1.095 82 L CA 1.632 56.432 54.840 -0.067 0.000 0.770 82 L CB -0.193 41.808 42.059 -0.097 0.000 0.914 82 L HN 0.144 nan 8.230 nan 0.000 0.439 83 R N -0.481 119.972 120.500 -0.079 0.000 2.073 83 R HA -0.210 4.151 4.340 0.035 0.000 0.234 83 R C 2.565 178.779 176.300 -0.144 0.000 1.134 83 R CA 1.767 57.777 56.100 -0.151 0.000 0.952 83 R CB -0.294 29.853 30.300 -0.255 0.000 0.850 83 R HN 0.361 nan 8.270 nan 0.000 0.433 84 R N 0.272 120.717 120.500 -0.092 0.000 2.083 84 R HA -0.157 4.204 4.340 0.035 0.000 0.237 84 R C 1.454 177.753 176.300 -0.001 0.000 1.137 84 R CA 2.206 58.276 56.100 -0.050 0.000 0.951 84 R CB -0.240 30.050 30.300 -0.016 0.000 0.851 84 R HN 0.247 nan 8.270 nan 0.000 0.434 85 D N 0.247 120.663 120.400 0.026 0.000 2.097 85 D HA -0.185 4.477 4.640 0.035 0.000 0.195 85 D C 1.980 178.321 176.300 0.069 0.000 0.989 85 D CA 1.644 55.716 54.000 0.121 0.000 0.827 85 D CB -0.160 40.705 40.800 0.109 0.000 0.966 85 D HN 0.348 nan 8.370 nan 0.000 0.456 86 M N -0.222 119.338 119.600 -0.067 0.000 2.200 86 M HA -0.041 4.460 4.480 0.035 0.000 0.265 86 M C 2.259 178.561 176.300 0.003 0.000 1.066 86 M CA 0.761 55.989 55.300 -0.120 0.000 1.127 86 M CB -0.082 32.162 32.600 -0.594 0.000 1.379 86 M HN -0.014 nan 8.290 nan 0.000 0.420 87 L N -0.390 120.791 121.223 -0.070 0.000 2.093 87 L HA -0.101 4.260 4.340 0.035 0.000 0.208 87 L C 2.654 179.454 176.870 -0.118 0.000 1.085 87 L CA 1.209 56.013 54.840 -0.061 0.000 0.755 87 L CB -1.034 40.972 42.059 -0.088 0.000 0.904 87 L HN 0.395 nan 8.230 nan 0.000 0.435 88 G N -0.057 108.630 108.800 -0.188 0.000 2.402 88 G HA2 -0.257 3.724 3.960 0.035 0.000 0.216 88 G HA3 -0.257 3.724 3.960 0.035 0.000 0.216 88 G C 1.528 175.848 174.900 -0.968 0.000 1.162 88 G CA 0.523 45.332 45.100 -0.486 0.000 0.777 88 G HN 0.178 nan 8.290 nan 0.000 0.539 89 L N 1.704 122.474 121.223 -0.754 0.000 1.989 89 L HA 0.039 4.400 4.340 0.035 0.000 0.211 89 L C 3.103 179.860 176.870 -0.190 0.000 1.071 89 L CA 2.338 56.937 54.840 -0.402 0.000 0.749 89 L CB -1.107 41.008 42.059 0.094 0.000 0.890 89 L HN 0.262 nan 8.230 nan 0.000 0.431 90 A N -0.575 122.228 122.820 -0.029 0.000 1.884 90 A HA -0.315 4.026 4.320 0.035 0.000 0.219 90 A C 2.405 179.949 177.584 -0.068 0.000 1.197 90 A CA 2.954 54.974 52.037 -0.028 0.000 0.637 90 A CB -1.492 17.569 19.000 0.102 0.000 0.827 90 A HN 0.729 nan 8.150 nan 0.000 0.450 91 S N -0.952 114.694 115.700 -0.090 0.000 2.500 91 S HA -0.041 4.450 4.470 0.035 0.000 0.239 91 S C 1.532 176.092 174.600 -0.067 0.000 0.989 91 S CA 1.450 59.606 58.200 -0.074 0.000 0.951 91 S CB -0.360 62.791 63.200 -0.082 0.000 0.759 91 S HN 0.426 nan 8.310 nan 0.000 0.523 92 S N 0.722 116.364 115.700 -0.097 0.000 2.517 92 S HA 0.398 4.889 4.470 0.035 0.000 0.214 92 S C 0.684 175.312 174.600 0.046 0.000 0.991 92 S CA -0.391 57.791 58.200 -0.029 0.000 0.906 92 S CB -0.164 63.009 63.200 -0.046 0.000 0.789 92 S HN 0.431 nan 8.310 nan 0.000 0.513 93 L N 1.592 122.833 121.223 0.030 0.000 2.468 93 L HA 0.163 4.524 4.340 0.035 0.000 0.253 93 L C 0.212 177.149 176.870 0.112 0.000 1.237 93 L CA -0.854 54.061 54.840 0.126 0.000 0.823 93 L CB -0.026 42.054 42.059 0.035 0.000 1.124 93 L HN 0.111 nan 8.230 nan 0.000 0.504 94 L N 1.904 123.188 121.223 0.101 0.000 2.514 94 L HA -0.002 4.359 4.340 0.035 0.000 0.280 94 L C -1.273 175.573 176.870 -0.040 0.000 1.223 94 L CA -0.871 53.922 54.840 -0.078 0.000 0.864 94 L CB -0.446 41.473 42.059 -0.232 0.000 1.118 94 L HN 0.347 nan 8.230 nan 0.000 0.494 95 P HA -0.210 nan 4.420 nan 0.000 0.216 95 P C 1.473 178.755 177.300 -0.030 0.000 1.153 95 P CA 1.258 64.338 63.100 -0.032 0.000 0.858 95 P CB 0.152 31.831 31.700 -0.034 0.000 0.789 96 K N -0.462 119.914 120.400 -0.040 0.000 2.173 96 K HA -0.193 4.148 4.320 0.035 0.000 0.207 96 K C 0.731 177.316 176.600 -0.025 0.000 1.046 96 K CA 1.698 57.965 56.287 -0.033 0.000 0.929 96 K CB -0.268 32.205 32.500 -0.044 0.000 0.720 96 K HN 0.140 nan 8.250 nan 0.000 0.453 97 D N -0.788 119.597 120.400 -0.024 0.000 2.441 97 D HA 0.002 4.663 4.640 0.035 0.000 0.210 97 D C 1.463 177.744 176.300 -0.032 0.000 1.102 97 D CA 0.097 54.081 54.000 -0.026 0.000 0.840 97 D CB 0.420 41.203 40.800 -0.027 0.000 0.990 97 D HN 0.257 nan 8.370 nan 0.000 0.505 98 Q N 0.660 120.445 119.800 -0.024 0.000 2.061 98 Q HA -0.182 4.179 4.340 0.035 0.000 0.204 98 Q C 1.441 177.436 176.000 -0.010 0.000 0.984 98 Q CA 1.495 57.285 55.803 -0.022 0.000 0.846 98 Q CB 0.078 28.806 28.738 -0.018 0.000 0.902 98 Q HN 0.163 nan 8.270 nan 0.000 0.421 99 D N 0.339 120.735 120.400 -0.006 0.000 2.097 99 D HA -0.153 4.509 4.640 0.035 0.000 0.197 99 D C 1.799 178.109 176.300 0.016 0.000 0.984 99 D CA 1.138 55.140 54.000 0.003 0.000 0.826 99 D CB 0.077 40.877 40.800 0.000 0.000 0.973 99 D HN 0.024 nan 8.370 nan 0.000 0.460 100 K N -0.150 120.258 120.400 0.014 0.000 2.063 100 K HA -0.149 4.192 4.320 0.035 0.000 0.208 100 K C 1.979 178.614 176.600 0.059 0.000 1.048 100 K CA 1.340 57.644 56.287 0.029 0.000 0.928 100 K CB -0.200 32.311 32.500 0.017 0.000 0.713 100 K HN 0.142 nan 8.250 nan 0.000 0.442 101 A N 1.437 124.274 122.820 0.030 0.000 1.930 101 A HA -0.181 4.160 4.320 0.035 0.000 0.217 101 A C 2.036 179.757 177.584 0.229 0.000 1.175 101 A CA 1.708 53.792 52.037 0.078 0.000 0.627 101 A CB -0.458 18.431 19.000 -0.185 0.000 0.815 101 A HN 0.406 nan 8.150 nan 0.000 0.443 102 K N -0.789 119.678 120.400 0.111 0.000 2.057 102 K HA -0.134 4.207 4.320 0.035 0.000 0.207 102 K C 1.975 178.610 176.600 0.058 0.000 1.049 102 K CA 1.847 58.181 56.287 0.078 0.000 0.931 102 K CB -0.343 32.171 32.500 0.024 0.000 0.714 102 K HN 0.410 nan 8.250 nan 0.000 0.440 103 T N 1.854 116.442 114.554 0.058 0.000 2.746 103 T HA -0.114 4.257 4.350 0.035 0.000 0.267 103 T C 1.770 176.506 174.700 0.061 0.000 1.039 103 T CA 1.355 63.481 62.100 0.043 0.000 1.142 103 T CB -0.132 68.760 68.868 0.041 0.000 0.866 103 T HN 0.165 nan 8.240 nan 0.000 0.444 104 L N 0.695 121.991 121.223 0.121 0.000 2.083 104 L HA -0.105 4.256 4.340 0.035 0.000 0.209 104 L C 3.004 179.888 176.870 0.025 0.000 1.083 104 L CA 1.141 56.066 54.840 0.142 0.000 0.752 104 L CB -0.644 41.588 42.059 0.288 0.000 0.899 104 L HN 0.242 nan 8.230 nan 0.000 0.433 105 A N 0.114 122.929 122.820 -0.009 0.000 1.908 105 A HA -0.231 4.110 4.320 0.035 0.000 0.218 105 A C 2.334 179.848 177.584 -0.116 0.000 1.181 105 A CA 1.763 53.676 52.037 -0.207 0.000 0.627 105 A CB -0.331 18.570 19.000 -0.165 0.000 0.818 105 A HN 0.331 nan 8.150 nan 0.000 0.445 106 K N -0.716 119.653 120.400 -0.050 0.000 2.103 106 K HA -0.081 4.260 4.320 0.035 0.000 0.204 106 K C 1.965 178.579 176.600 0.023 0.000 1.052 106 K CA 1.076 57.352 56.287 -0.019 0.000 0.945 106 K CB -0.077 32.406 32.500 -0.029 0.000 0.722 106 K HN 0.363 nan 8.250 nan 0.000 0.443 107 E N 0.702 120.896 120.200 -0.010 0.000 2.077 107 E HA -0.144 4.227 4.350 0.035 0.000 0.193 107 E C 2.143 178.726 176.600 -0.029 0.000 0.989 107 E CA 0.906 57.273 56.400 -0.055 0.000 0.800 107 E CB -0.184 29.539 29.700 0.039 0.000 0.746 107 E HN 0.032 nan 8.360 nan 0.000 0.452 108 V N 1.218 121.139 119.914 0.011 0.000 2.295 108 V HA -0.243 3.898 4.120 0.035 0.000 0.246 108 V C 2.190 178.290 176.094 0.010 0.000 1.049 108 V CA 1.809 64.113 62.300 0.006 0.000 1.024 108 V CB -0.616 31.067 31.823 -0.232 0.000 0.648 108 V HN 0.174 nan 8.190 nan 0.000 0.447 109 F N 1.944 121.800 119.950 -0.156 0.000 2.091 109 F HA -0.132 4.418 4.527 0.039 0.000 0.299 109 F C 2.195 177.926 175.800 -0.114 0.000 1.103 109 F CA 1.808 59.728 58.000 -0.133 0.000 1.228 109 F CB -1.010 37.910 39.000 -0.133 0.000 0.984 109 F HN 0.145 nan 8.300 nan 0.000 0.477 110 G N -0.461 108.295 108.800 -0.075 0.000 2.476 110 G HA2 -0.303 3.678 3.960 0.035 0.000 0.218 110 G HA3 -0.303 3.678 3.960 0.035 0.000 0.218 110 G C 1.589 176.324 174.900 -0.276 0.000 1.164 110 G CA 1.247 46.209 45.100 -0.231 0.000 0.768 110 G HN 0.516 nan 8.290 nan 0.000 0.560 111 H N 0.365 119.383 119.070 -0.088 0.000 2.387 111 H HA 0.058 4.634 4.556 0.034 0.000 0.299 111 H C 2.752 178.019 175.328 -0.103 0.000 1.090 111 H CA 0.950 56.954 56.048 -0.074 0.000 1.332 111 H CB -0.330 29.410 29.762 -0.036 0.000 1.386 111 H HN 0.277 nan 8.280 nan 0.000 0.516 112 L N 0.717 121.908 121.223 -0.054 0.000 2.083 112 L HA -0.149 4.212 4.340 0.035 0.000 0.209 112 L C 2.467 179.212 176.870 -0.208 0.000 1.083 112 L CA 1.121 55.895 54.840 -0.110 0.000 0.752 112 L CB -0.311 41.656 42.059 -0.154 0.000 0.899 112 L HN 0.262 nan 8.230 nan 0.000 0.433 113 E N 0.040 120.019 120.200 -0.368 0.000 2.110 113 E HA -0.214 4.157 4.350 0.035 0.000 0.193 113 E C 2.329 178.831 176.600 -0.164 0.000 0.988 113 E CA 0.987 57.188 56.400 -0.332 0.000 0.804 113 E CB 0.019 29.459 29.700 -0.434 0.000 0.745 113 E HN 0.389 nan 8.360 nan 0.000 0.458 114 R N 0.465 120.895 120.500 -0.117 0.000 2.090 114 R HA -0.086 4.275 4.340 0.035 0.000 0.228 114 R C 2.313 178.593 176.300 -0.034 0.000 1.110 114 R CA 0.411 56.480 56.100 -0.052 0.000 0.973 114 R CB -0.408 29.889 30.300 -0.004 0.000 0.869 114 R HN 0.075 nan 8.270 nan 0.000 0.440 115 L N 1.209 122.427 121.223 -0.009 0.000 2.013 115 L HA -0.231 4.130 4.340 0.035 0.000 0.212 115 L C 1.656 178.522 176.870 -0.008 0.000 1.073 115 L CA 2.099 56.948 54.840 0.015 0.000 0.753 115 L CB -0.735 41.370 42.059 0.076 0.000 0.890 115 L HN 0.162 nan 8.230 nan 0.000 0.432 116 D N -0.710 119.674 120.400 -0.025 0.000 2.104 116 D HA -0.178 4.483 4.640 0.035 0.000 0.194 116 D C 2.099 178.382 176.300 -0.028 0.000 0.994 116 D CA 1.483 55.479 54.000 -0.007 0.000 0.830 116 D CB -0.063 40.717 40.800 -0.035 0.000 0.959 116 D HN 0.459 nan 8.370 nan 0.000 0.452 117 A N 0.368 123.157 122.820 -0.053 0.000 1.933 117 A HA 0.042 4.383 4.320 0.035 0.000 0.218 117 A C 2.345 179.861 177.584 -0.113 0.000 1.175 117 A CA 2.184 54.181 52.037 -0.067 0.000 0.628 117 A CB -0.842 18.122 19.000 -0.061 0.000 0.814 117 A HN 0.307 nan 8.150 nan 0.000 0.444 118 A N -0.256 122.484 122.820 -0.133 0.000 1.930 118 A HA 0.240 4.581 4.320 0.035 0.000 0.217 118 A C 2.451 179.782 177.584 -0.422 0.000 1.175 118 A CA 1.774 53.673 52.037 -0.230 0.000 0.627 118 A CB -0.842 18.044 19.000 -0.190 0.000 0.815 118 A HN 0.971 nan 8.150 nan 0.000 0.443 119 A N -0.094 122.529 122.820 -0.328 0.000 1.898 119 A HA -0.148 4.193 4.320 0.035 0.000 0.216 119 A C 2.129 179.540 177.584 -0.288 0.000 1.181 119 A CA 1.845 53.656 52.037 -0.376 0.000 0.620 119 A CB -0.446 18.597 19.000 0.072 0.000 0.819 119 A HN 0.507 nan 8.150 nan 0.000 0.442 120 K N -0.505 119.807 120.400 -0.145 0.000 2.103 120 K HA -0.197 4.144 4.320 0.035 0.000 0.207 120 K C 0.535 177.046 176.600 -0.149 0.000 1.048 120 K CA 1.723 57.955 56.287 -0.092 0.000 0.930 120 K CB -0.164 32.305 32.500 -0.051 0.000 0.716 120 K HN 0.359 nan 8.250 nan 0.000 0.444 121 D N 0.365 120.632 120.400 -0.222 0.000 2.349 121 D HA 0.012 4.673 4.640 0.035 0.000 0.215 121 D C -0.205 175.914 176.300 -0.302 0.000 1.016 121 D CA 0.233 54.106 54.000 -0.211 0.000 0.870 121 D CB 0.172 40.867 40.800 -0.175 0.000 0.917 121 D HN 0.177 nan 8.370 nan 0.000 0.524 122 R N 0.314 120.472 120.500 -0.571 0.000 3.422 122 R HA -0.178 4.183 4.340 0.035 0.000 0.267 122 R C -0.193 175.776 176.300 -0.551 0.000 1.074 122 R CA 0.231 55.837 56.100 -0.822 0.000 0.718 122 R CB -2.408 27.761 30.300 -0.218 0.000 1.157 122 R HN 0.019 nan 8.270 nan 0.000 0.440 123 N N 0.194 118.527 118.700 -0.612 0.000 2.699 123 N HA 0.195 4.956 4.740 0.035 0.000 0.232 123 N C 1.066 176.406 175.510 -0.284 0.000 1.027 123 N CA 0.381 53.251 53.050 -0.300 0.000 0.920 123 N CB 1.170 39.533 38.487 -0.207 0.000 1.148 123 N HN 0.299 nan 8.380 nan 0.000 0.509 124 G N 1.151 109.920 108.800 -0.052 0.000 2.421 124 G HA2 -0.162 3.819 3.960 0.035 0.000 0.217 124 G HA3 -0.162 3.819 3.960 0.035 0.000 0.217 124 G C 1.300 176.266 174.900 0.109 0.000 1.143 124 G CA 0.424 45.650 45.100 0.210 0.000 0.784 124 G HN 0.530 nan 8.290 nan 0.000 0.541 125 S N 0.080 115.809 115.700 0.048 0.000 2.368 125 S HA -0.131 4.360 4.470 0.035 0.000 0.225 125 S C 2.319 176.930 174.600 0.019 0.000 1.030 125 S CA 1.589 59.810 58.200 0.036 0.000 0.999 125 S CB -0.182 63.030 63.200 0.021 0.000 0.844 125 S HN 0.412 nan 8.310 nan 0.000 0.459 126 Q N 1.719 121.508 119.800 -0.018 0.000 2.084 126 Q HA 0.059 4.420 4.340 0.035 0.000 0.202 126 Q C 2.066 178.061 176.000 -0.007 0.000 0.978 126 Q CA 1.819 57.607 55.803 -0.024 0.000 0.844 126 Q CB -0.766 27.936 28.738 -0.060 0.000 0.898 126 Q HN 0.455 nan 8.270 nan 0.000 0.426 127 A N 0.588 123.389 122.820 -0.032 0.000 1.908 127 A HA -0.249 4.092 4.320 0.035 0.000 0.218 127 A C 2.090 179.748 177.584 0.123 0.000 1.181 127 A CA 1.969 54.026 52.037 0.034 0.000 0.627 127 A CB -0.652 18.371 19.000 0.037 0.000 0.818 127 A HN 0.431 nan 8.150 nan 0.000 0.445 128 K N -0.436 120.035 120.400 0.117 0.000 2.057 128 K HA -0.023 4.318 4.320 0.035 0.000 0.206 128 K C 1.803 178.495 176.600 0.153 0.000 1.050 128 K CA 1.336 57.703 56.287 0.135 0.000 0.935 128 K CB -0.287 32.268 32.500 0.091 0.000 0.715 128 K HN 0.490 nan 8.250 nan 0.000 0.439 129 I N 1.098 121.720 120.570 0.086 0.000 2.226 129 I HA -0.286 3.905 4.170 0.035 0.000 0.245 129 I C 2.446 178.582 176.117 0.032 0.000 1.100 129 I CA 1.012 62.342 61.300 0.050 0.000 1.374 129 I CB -0.187 37.828 38.000 0.025 0.000 1.057 129 I HN 0.271 nan 8.210 nan 0.000 0.413 130 Q N -0.234 119.601 119.800 0.059 0.000 2.119 130 Q HA -0.222 4.139 4.340 0.035 0.000 0.201 130 Q C 2.049 178.084 176.000 0.058 0.000 0.972 130 Q CA 1.555 57.386 55.803 0.047 0.000 0.847 130 Q CB -0.646 28.144 28.738 0.086 0.000 0.903 130 Q HN 0.582 nan 8.270 nan 0.000 0.433 131 Y N 1.822 122.126 120.300 0.007 0.000 2.128 131 Y HA -0.290 4.286 4.550 0.045 0.000 0.284 131 Y C 2.251 178.145 175.900 -0.010 0.000 1.154 131 Y CA 2.094 60.206 58.100 0.020 0.000 1.149 131 Y CB -0.121 38.361 38.460 0.038 0.000 0.976 131 Y HN 0.139 nan 8.280 nan 0.000 0.505 132 Q N -0.011 119.777 119.800 -0.020 0.000 2.084 132 Q HA -0.213 4.148 4.340 0.035 0.000 0.202 132 Q C 2.239 178.112 176.000 -0.212 0.000 0.978 132 Q CA 2.015 57.736 55.803 -0.137 0.000 0.844 132 Q CB -0.153 28.580 28.738 -0.007 0.000 0.898 132 Q HN 0.635 nan 8.270 nan 0.000 0.426 133 E N 0.154 120.197 120.200 -0.261 0.000 2.077 133 E HA -0.193 4.178 4.350 0.035 0.000 0.193 133 E C 1.986 178.284 176.600 -0.502 0.000 0.989 133 E CA 0.847 56.959 56.400 -0.480 0.000 0.800 133 E CB -0.132 29.058 29.700 -0.850 0.000 0.746 133 E HN 0.353 nan 8.360 nan 0.000 0.452 134 A N 1.382 123.988 122.820 -0.357 0.000 1.883 134 A HA -0.195 4.146 4.320 0.035 0.000 0.217 134 A C 2.201 179.765 177.584 -0.032 0.000 1.186 134 A CA 1.193 53.188 52.037 -0.070 0.000 0.624 134 A CB -0.722 18.283 19.000 0.008 0.000 0.822 134 A HN 0.155 nan 8.150 nan 0.000 0.444 135 L N -1.043 120.076 121.223 -0.172 0.000 2.093 135 L HA -0.193 4.168 4.340 0.035 0.000 0.208 135 L C 3.122 179.974 176.870 -0.030 0.000 1.085 135 L CA 0.991 55.761 54.840 -0.117 0.000 0.755 135 L CB -0.608 41.249 42.059 -0.337 0.000 0.904 135 L HN 0.487 nan 8.230 nan 0.000 0.435 136 A N -0.023 122.757 122.820 -0.068 0.000 1.877 136 A HA -0.234 4.107 4.320 0.035 0.000 0.216 136 A C 1.896 179.515 177.584 0.059 0.000 1.186 136 A CA 2.020 54.047 52.037 -0.017 0.000 0.620 136 A CB -0.472 18.501 19.000 -0.045 0.000 0.822 136 A HN 0.354 nan 8.150 nan 0.000 0.443 137 D N -1.355 119.089 120.400 0.074 0.000 2.183 137 D HA -0.066 4.595 4.640 0.035 0.000 0.203 137 D C 1.554 177.986 176.300 0.220 0.000 0.969 137 D CA 0.675 54.760 54.000 0.142 0.000 0.842 137 D CB -0.349 40.549 40.800 0.163 0.000 0.957 137 D HN 0.369 nan 8.370 nan 0.000 0.484 138 F N 2.155 122.114 119.950 0.014 0.000 2.134 138 F HA -0.141 4.406 4.527 0.033 0.000 0.299 138 F C 1.732 177.592 175.800 0.100 0.000 1.097 138 F CA 1.068 59.071 58.000 0.005 0.000 1.264 138 F CB -0.226 38.746 39.000 -0.047 0.000 1.001 138 F HN -0.163 nan 8.300 nan 0.000 0.479 139 D N -0.767 119.781 120.400 0.247 0.000 2.178 139 D HA -0.107 4.554 4.640 0.035 0.000 0.202 139 D C 2.480 178.877 176.300 0.163 0.000 0.974 139 D CA 1.132 55.207 54.000 0.125 0.000 0.841 139 D CB -0.252 40.564 40.800 0.026 0.000 0.953 139 D HN 0.182 nan 8.370 nan 0.000 0.478 140 S N 0.215 116.021 115.700 0.178 0.000 2.370 140 S HA -0.164 4.327 4.470 0.035 0.000 0.226 140 S C 1.711 176.438 174.600 0.211 0.000 1.033 140 S CA 0.632 58.928 58.200 0.160 0.000 1.011 140 S CB -0.367 62.916 63.200 0.139 0.000 0.852 140 S HN 0.342 nan 8.310 nan 0.000 0.457 141 F N 2.139 122.158 119.950 0.116 0.000 2.102 141 F HA -0.041 4.508 4.527 0.037 0.000 0.298 141 F C 1.793 177.662 175.800 0.115 0.000 1.105 141 F CA 1.255 59.323 58.000 0.113 0.000 1.239 141 F CB -0.288 38.796 39.000 0.141 0.000 0.991 141 F HN 0.072 nan 8.300 nan 0.000 0.474 142 L N 0.353 121.845 121.223 0.447 0.000 2.191 142 L HA -0.227 4.134 4.340 0.035 0.000 0.212 142 L C 1.857 178.762 176.870 0.058 0.000 1.103 142 L CA 1.393 56.378 54.840 0.242 0.000 0.769 142 L CB -0.860 41.327 42.059 0.214 0.000 0.908 142 L HN 0.222 nan 8.230 nan 0.000 0.438 143 N N 0.047 118.780 118.700 0.056 0.000 2.512 143 N HA -0.075 4.686 4.740 0.035 0.000 0.183 143 N C 1.540 177.042 175.510 -0.013 0.000 1.073 143 N CA 0.583 53.645 53.050 0.020 0.000 0.911 143 N CB 0.018 38.525 38.487 0.033 0.000 0.964 143 N HN 0.278 nan 8.380 nan 0.000 0.447 144 L N -0.571 120.614 121.223 -0.064 0.000 2.554 144 L HA 0.122 4.483 4.340 0.035 0.000 0.226 144 L C -0.164 176.653 176.870 -0.087 0.000 1.137 144 L CA -0.161 54.625 54.840 -0.091 0.000 0.863 144 L CB -0.087 41.862 42.059 -0.183 0.000 0.985 144 L HN 0.068 nan 8.230 nan 0.000 0.451 145 L N 0.556 121.717 121.223 -0.102 0.000 2.418 145 L HA 0.178 4.539 4.340 0.035 0.000 0.265 145 L C -1.033 175.792 176.870 -0.075 0.000 1.143 145 L CA -1.519 53.250 54.840 -0.118 0.000 0.809 145 L CB -0.250 41.750 42.059 -0.097 0.000 1.124 145 L HN -0.207 nan 8.230 nan 0.000 0.456 146 P HA -0.183 nan 4.420 nan 0.000 0.221 146 P C 1.004 178.283 177.300 -0.034 0.000 1.145 146 P CA 0.952 64.016 63.100 -0.060 0.000 0.795 146 P CB 0.329 31.932 31.700 -0.162 0.000 0.775 147 Q N 0.152 119.921 119.800 -0.051 0.000 2.181 147 Q HA -0.066 4.295 4.340 0.035 0.000 0.205 147 Q C 2.169 178.164 176.000 -0.009 0.000 0.980 147 Q CA 2.004 57.792 55.803 -0.025 0.000 0.862 147 Q CB -1.092 27.634 28.738 -0.022 0.000 0.905 147 Q HN 0.263 nan 8.270 nan 0.000 0.429 148 A N -0.862 121.954 122.820 -0.007 0.000 2.275 148 A HA 0.236 4.577 4.320 0.035 0.000 0.212 148 A C 0.614 178.203 177.584 0.008 0.000 1.201 148 A CA -0.075 51.963 52.037 0.001 0.000 0.843 148 A CB 0.363 19.365 19.000 0.003 0.000 0.873 148 A HN 0.161 nan 8.150 nan 0.000 0.492 149 S N 0.000 115.708 115.700 0.013 0.000 2.498 149 S HA 0.000 4.491 4.470 0.035 0.000 0.327 149 S CA 0.000 58.212 58.200 0.020 0.000 1.107 149 S CB 0.000 63.222 63.200 0.036 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517