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 1dtp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GADDVVDSSK SFVMENFSSY HGTKPGYVDS IQKGIQKPKS GTQGNYDDDW DATA SEQUENCE KGFYSTDNKY DAAGYSVDNE NPLSGKAGGV VKVTYPGLTK VLALKVDNAE DATA SEQUENCE TIKKELGLSL TEPLMEQVGT EEFIKRFGDG ASRVVLSLPF AEGSSSVEYI DATA SEQUENCE NNWEQAKALS VELEINFETR GKRGQDAMYE YMAQACAGNR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.938 174.900 0.064 0.000 0.946 1 G CA 0.000 45.127 45.100 0.045 0.000 0.502 2 A N 1.635 124.503 122.820 0.081 0.000 1.969 2 A HA 0.071 4.391 4.320 -0.001 0.000 0.218 2 A C 1.759 179.395 177.584 0.087 0.000 1.169 2 A CA 2.184 54.292 52.037 0.119 0.000 0.635 2 A CB -0.337 18.767 19.000 0.174 0.000 0.810 2 A HN 0.664 nan 8.150 nan 0.000 0.445 3 D N -0.510 119.928 120.400 0.063 0.000 2.315 3 D HA -0.123 4.517 4.640 -0.001 0.000 0.211 3 D C 0.853 177.181 176.300 0.046 0.000 0.977 3 D CA 1.246 55.276 54.000 0.050 0.000 0.894 3 D CB 0.059 40.881 40.800 0.036 0.000 0.910 3 D HN 0.390 nan 8.370 nan 0.000 0.490 4 D N -1.027 119.401 120.400 0.047 0.000 2.501 4 D HA 0.105 4.744 4.640 -0.001 0.000 0.224 4 D C 0.542 176.869 176.300 0.045 0.000 1.202 4 D CA 0.068 54.093 54.000 0.042 0.000 0.829 4 D CB 1.170 41.992 40.800 0.036 0.000 1.023 4 D HN 0.064 nan 8.370 nan 0.000 0.499 5 V N -0.175 119.769 119.914 0.051 0.000 3.332 5 V HA 0.134 4.253 4.120 -0.001 0.000 0.263 5 V C 0.053 176.180 176.094 0.055 0.000 1.562 5 V CA 0.275 62.607 62.300 0.053 0.000 1.040 5 V CB 2.288 34.141 31.823 0.051 0.000 0.857 5 V HN -0.148 nan 8.190 nan 0.000 0.428 6 V N 0.827 120.776 119.914 0.057 0.000 2.588 6 V HA 0.490 4.609 4.120 -0.001 0.000 0.304 6 V C -1.017 175.111 176.094 0.057 0.000 1.042 6 V CA -0.748 61.588 62.300 0.059 0.000 0.877 6 V CB 2.025 33.889 31.823 0.069 0.000 0.996 6 V HN 0.204 nan 8.190 nan 0.000 0.425 7 D N 2.721 123.155 120.400 0.056 0.000 2.365 7 D HA 0.145 4.784 4.640 -0.001 0.000 0.237 7 D C 1.311 177.647 176.300 0.060 0.000 1.190 7 D CA 0.257 54.290 54.000 0.056 0.000 0.867 7 D CB 1.695 42.531 40.800 0.059 0.000 1.050 7 D HN 0.646 nan 8.370 nan 0.000 0.491 8 S N 1.554 117.287 115.700 0.055 0.000 2.453 8 S HA -0.159 4.310 4.470 -0.001 0.000 0.231 8 S C 1.655 176.293 174.600 0.064 0.000 1.005 8 S CA 0.773 59.006 58.200 0.055 0.000 0.949 8 S CB -0.183 63.043 63.200 0.044 0.000 0.774 8 S HN 0.359 nan 8.310 nan 0.000 0.510 9 S N 0.727 116.464 115.700 0.063 0.000 2.701 9 S HA 0.261 4.730 4.470 -0.001 0.000 0.220 9 S C 0.587 175.242 174.600 0.092 0.000 0.954 9 S CA -0.479 57.762 58.200 0.069 0.000 0.936 9 S CB -0.116 63.115 63.200 0.053 0.000 0.777 9 S HN 0.342 nan 8.310 nan 0.000 0.518 10 K N 1.155 121.623 120.400 0.113 0.000 2.706 10 K HA 0.409 4.728 4.320 -0.001 0.000 0.203 10 K C -0.740 175.987 176.600 0.212 0.000 1.102 10 K CA -0.141 56.244 56.287 0.163 0.000 1.058 10 K CB 0.745 33.326 32.500 0.134 0.000 0.779 10 K HN 0.240 nan 8.250 nan 0.000 0.483 11 S N 1.047 116.849 115.700 0.171 0.000 2.566 11 S HA 0.853 5.322 4.470 -0.001 0.000 0.298 11 S C -0.552 174.149 174.600 0.168 0.000 1.083 11 S CA -0.748 57.493 58.200 0.070 0.000 0.978 11 S CB 1.274 64.465 63.200 -0.015 0.000 1.073 11 S HN 0.312 nan 8.310 nan 0.000 0.491 12 F N -1.330 118.597 119.950 -0.037 0.000 2.817 12 F HA 0.824 5.350 4.527 -0.001 0.000 0.317 12 F C -1.839 173.901 175.800 -0.100 0.000 1.168 12 F CA -1.169 56.800 58.000 -0.051 0.000 0.911 12 F CB 0.520 39.499 39.000 -0.036 0.000 1.337 12 F HN 0.344 nan 8.300 nan 0.000 0.464 13 V N 2.459 122.420 119.914 0.077 0.000 2.769 13 V HA 0.762 4.881 4.120 -0.001 0.000 0.312 13 V C -0.660 175.528 176.094 0.158 0.000 1.061 13 V CA -0.659 61.614 62.300 -0.044 0.000 0.931 13 V CB 1.948 33.754 31.823 -0.029 0.000 1.010 13 V HN 0.977 nan 8.190 nan 0.000 0.433 14 M N 3.128 122.775 119.600 0.079 0.000 2.520 14 M HA 0.536 5.015 4.480 -0.001 0.000 0.280 14 M C -1.413 174.950 176.300 0.106 0.000 1.232 14 M CA -0.644 54.756 55.300 0.168 0.000 0.892 14 M CB 2.476 35.288 32.600 0.352 0.000 1.728 14 M HN 0.836 nan 8.290 nan 0.000 0.475 15 E N 2.053 122.314 120.200 0.100 0.000 2.223 15 E HA 0.339 4.689 4.350 -0.001 0.000 0.282 15 E C -0.832 175.834 176.600 0.111 0.000 1.046 15 E CA -0.156 56.292 56.400 0.080 0.000 0.857 15 E CB 0.104 29.838 29.700 0.056 0.000 1.055 15 E HN 0.693 nan 8.360 nan 0.000 0.409 16 N N 1.676 120.447 118.700 0.120 0.000 2.696 16 N HA -0.240 4.500 4.740 -0.001 0.000 0.256 16 N C -1.555 174.053 175.510 0.163 0.000 1.031 16 N CA 0.578 53.703 53.050 0.125 0.000 0.730 16 N CB -1.178 37.352 38.487 0.071 0.000 0.894 16 N HN 0.580 nan 8.380 nan 0.000 0.544 17 F N 1.490 121.470 119.950 0.050 0.000 2.444 17 F HA 0.394 4.920 4.527 -0.001 0.000 0.360 17 F C 0.715 176.502 175.800 -0.022 0.000 1.106 17 F CA -1.007 57.010 58.000 0.028 0.000 1.170 17 F CB 0.271 39.301 39.000 0.049 0.000 1.113 17 F HN 0.184 nan 8.300 nan 0.000 0.521 18 S N 4.438 119.873 115.700 -0.440 0.000 2.565 18 S HA 0.888 5.358 4.470 -0.001 0.000 0.290 18 S C -0.530 173.508 174.600 -0.937 0.000 1.150 18 S CA -0.119 57.729 58.200 -0.588 0.000 1.058 18 S CB 1.492 64.483 63.200 -0.347 0.000 1.032 18 S HN 0.928 nan 8.310 nan 0.000 0.510 19 S N 0.882 116.060 115.700 -0.870 0.000 2.596 19 S HA 0.675 5.144 4.470 -0.001 0.000 0.270 19 S C -1.888 172.277 174.600 -0.724 0.000 1.155 19 S CA -0.939 56.806 58.200 -0.758 0.000 0.827 19 S CB 0.283 63.160 63.200 -0.538 0.000 1.130 19 S HN 0.694 nan 8.310 nan 0.000 0.467 20 Y N 0.153 120.470 120.300 0.029 0.000 2.360 20 Y HA 0.663 5.213 4.550 -0.001 0.000 0.337 20 Y C 0.364 176.324 175.900 0.101 0.000 1.039 20 Y CA -0.584 57.550 58.100 0.056 0.000 1.109 20 Y CB 1.155 39.634 38.460 0.032 0.000 1.201 20 Y HN 0.963 nan 8.280 nan 0.000 0.458 21 H N 0.390 119.579 119.070 0.198 0.000 2.621 21 H HA 0.703 5.259 4.556 -0.001 0.000 0.360 21 H C -0.273 175.122 175.328 0.110 0.000 1.163 21 H CA -0.826 55.276 56.048 0.089 0.000 1.194 21 H CB 1.565 31.393 29.762 0.110 0.000 1.649 21 H HN 0.898 nan 8.280 nan 0.000 0.532 22 G N 2.185 110.946 108.800 -0.067 0.000 2.335 22 G HA2 0.419 4.378 3.960 -0.001 0.000 0.314 22 G HA3 0.419 4.378 3.960 -0.001 0.000 0.314 22 G C -1.003 174.066 174.900 0.283 0.000 1.129 22 G CA -0.565 44.626 45.100 0.151 0.000 0.912 22 G HN 0.635 nan 8.290 nan 0.000 0.443 23 T N 2.215 116.947 114.554 0.296 0.000 2.797 23 T HA 0.434 4.783 4.350 -0.001 0.000 0.279 23 T C 0.290 175.127 174.700 0.228 0.000 0.991 23 T CA -0.825 61.445 62.100 0.283 0.000 0.979 23 T CB 2.142 71.162 68.868 0.255 0.000 0.943 23 T HN 0.331 nan 8.240 nan 0.000 0.444 24 K N 2.333 122.862 120.400 0.215 0.000 2.143 24 K HA 0.362 4.682 4.320 -0.001 0.000 0.239 24 K C -2.499 174.225 176.600 0.207 0.000 1.048 24 K CA -1.669 54.728 56.287 0.184 0.000 0.867 24 K CB -0.249 32.339 32.500 0.146 0.000 1.088 24 K HN 0.296 nan 8.250 nan 0.000 0.510 25 P HA 0.219 nan 4.420 nan 0.000 0.278 25 P C 0.050 177.462 177.300 0.187 0.000 1.238 25 P CA 0.299 63.487 63.100 0.146 0.000 0.794 25 P CB 1.122 32.884 31.700 0.102 0.000 0.955 26 G N 1.398 110.249 108.800 0.084 0.000 3.597 26 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.202 26 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.202 26 G C 0.750 175.537 174.900 -0.187 0.000 1.702 26 G CA -0.293 44.759 45.100 -0.080 0.000 1.354 26 G HN 0.436 nan 8.290 nan 0.000 0.609 27 Y N 1.872 122.201 120.300 0.048 0.000 2.716 27 Y HA 0.205 4.754 4.550 -0.002 0.000 0.302 27 Y C 2.798 178.731 175.900 0.055 0.000 1.160 27 Y CA 1.018 59.150 58.100 0.054 0.000 1.362 27 Y CB -0.271 38.231 38.460 0.070 0.000 0.988 27 Y HN 0.277 nan 8.280 nan 0.000 0.546 28 V N 0.420 120.408 119.914 0.123 0.000 2.216 28 V HA -0.324 3.795 4.120 -0.001 0.000 0.243 28 V C 1.545 177.669 176.094 0.051 0.000 1.044 28 V CA 2.505 64.861 62.300 0.093 0.000 0.995 28 V CB -0.483 31.374 31.823 0.056 0.000 0.633 28 V HN 0.327 nan 8.190 nan 0.000 0.446 29 D N 0.220 120.625 120.400 0.007 0.000 2.221 29 D HA -0.155 4.485 4.640 -0.001 0.000 0.204 29 D C 2.190 178.489 176.300 -0.001 0.000 0.982 29 D CA 1.483 55.480 54.000 -0.005 0.000 0.857 29 D CB -0.171 40.614 40.800 -0.024 0.000 0.934 29 D HN 0.588 nan 8.370 nan 0.000 0.475 30 S N -0.170 115.529 115.700 -0.002 0.000 2.436 30 S HA -0.031 4.438 4.470 -0.001 0.000 0.228 30 S C 1.956 176.591 174.600 0.058 0.000 1.014 30 S CA -0.057 58.153 58.200 0.017 0.000 0.950 30 S CB -0.292 62.910 63.200 0.003 0.000 0.784 30 S HN 0.301 nan 8.310 nan 0.000 0.504 31 I N 1.407 122.032 120.570 0.092 0.000 2.546 31 I HA -0.139 4.030 4.170 -0.001 0.000 0.255 31 I C 2.369 178.511 176.117 0.043 0.000 1.163 31 I CA 1.100 62.454 61.300 0.091 0.000 1.457 31 I CB -0.120 37.952 38.000 0.121 0.000 1.092 31 I HN 0.354 nan 8.210 nan 0.000 0.434 32 Q N 0.096 119.915 119.800 0.032 0.000 2.369 32 Q HA -0.135 4.204 4.340 -0.001 0.000 0.206 32 Q C 1.866 177.867 176.000 0.001 0.000 0.963 32 Q CA 0.587 56.396 55.803 0.011 0.000 0.894 32 Q CB 0.134 28.876 28.738 0.008 0.000 0.965 32 Q HN 0.307 nan 8.270 nan 0.000 0.475 33 K N -0.024 120.380 120.400 0.006 0.000 2.097 33 K HA 0.027 4.346 4.320 -0.001 0.000 0.205 33 K C 0.980 177.577 176.600 -0.005 0.000 1.050 33 K CA 1.147 57.434 56.287 0.000 0.000 0.938 33 K CB 0.175 32.678 32.500 0.004 0.000 0.718 33 K HN 0.286 nan 8.250 nan 0.000 0.442 34 G N -0.092 108.706 108.800 -0.002 0.000 2.356 34 G HA2 0.217 4.176 3.960 -0.001 0.000 0.300 34 G HA3 0.217 4.176 3.960 -0.001 0.000 0.300 34 G C -1.732 173.150 174.900 -0.029 0.000 1.331 34 G CA -0.967 44.115 45.100 -0.030 0.000 0.905 34 G HN -0.052 nan 8.290 nan 0.000 0.587 35 I N 1.251 121.768 120.570 -0.089 0.000 2.498 35 I HA 0.773 4.942 4.170 -0.001 0.000 0.301 35 I C 0.294 176.422 176.117 0.019 0.000 0.984 35 I CA -0.246 61.011 61.300 -0.071 0.000 1.204 35 I CB 1.813 39.568 38.000 -0.408 0.000 1.362 35 I HN 0.738 nan 8.210 nan 0.000 0.471 36 Q N 4.769 124.636 119.800 0.112 0.000 2.721 36 Q HA 0.245 4.584 4.340 -0.001 0.000 0.282 36 Q C -1.742 174.154 176.000 -0.174 0.000 0.932 36 Q CA -0.868 54.954 55.803 0.033 0.000 0.816 36 Q CB 1.600 30.332 28.738 -0.009 0.000 1.506 36 Q HN 0.624 nan 8.270 nan 0.000 0.399 37 K N 2.059 122.134 120.400 -0.542 0.000 2.154 37 K HA 0.503 4.823 4.320 -0.001 0.000 0.264 37 K C -2.224 174.074 176.600 -0.504 0.000 1.008 37 K CA -1.291 54.339 56.287 -1.095 0.000 0.937 37 K CB 0.524 32.172 32.500 -1.420 0.000 1.002 37 K HN 0.308 nan 8.250 nan 0.000 0.469 38 P HA -0.004 nan 4.420 nan 0.000 0.266 38 P C -0.594 176.608 177.300 -0.163 0.000 1.195 38 P CA 0.099 63.101 63.100 -0.163 0.000 0.768 38 P CB 0.673 32.335 31.700 -0.064 0.000 0.838 39 K N 0.400 120.745 120.400 -0.092 0.000 2.202 39 K HA 0.034 4.354 4.320 -0.001 0.000 0.201 39 K C 0.681 177.260 176.600 -0.035 0.000 1.051 39 K CA 0.602 56.850 56.287 -0.065 0.000 0.977 39 K CB -0.224 32.251 32.500 -0.040 0.000 0.792 39 K HN 0.435 nan 8.250 nan 0.000 0.469 40 S N 1.391 117.079 115.700 -0.020 0.000 3.716 40 S HA 0.210 4.679 4.470 -0.001 0.000 0.254 40 S C 1.298 175.904 174.600 0.009 0.000 1.209 40 S CA -0.059 58.140 58.200 -0.003 0.000 1.026 40 S CB -0.498 62.703 63.200 0.001 0.000 1.625 40 S HN 0.518 nan 8.310 nan 0.000 0.500 41 G N 3.258 112.063 108.800 0.010 0.000 4.116 41 G HA2 -0.492 3.468 3.960 -0.001 0.000 0.257 41 G HA3 -0.492 3.468 3.960 -0.001 0.000 0.257 41 G C 1.261 176.199 174.900 0.064 0.000 1.857 41 G CA 1.353 46.469 45.100 0.027 0.000 1.973 41 G HN 0.664 nan 8.290 nan 0.000 0.865 42 T N 0.840 115.452 114.554 0.097 0.000 2.622 42 T HA -0.062 4.288 4.350 -0.001 0.000 0.266 42 T C 1.464 176.277 174.700 0.189 0.000 1.047 42 T CA 2.314 64.509 62.100 0.159 0.000 1.159 42 T CB -0.398 68.558 68.868 0.147 0.000 0.863 42 T HN 0.870 nan 8.240 nan 0.000 0.422 43 Q N -0.392 119.527 119.800 0.198 0.000 2.437 43 Q HA -0.252 4.088 4.340 -0.001 0.000 0.274 43 Q C 0.819 177.161 176.000 0.571 0.000 1.165 43 Q CA 0.441 56.475 55.803 0.385 0.000 0.925 43 Q CB -1.787 27.097 28.738 0.243 0.000 1.327 43 Q HN 0.735 nan 8.270 nan 0.000 0.505 44 G N -0.709 108.273 108.800 0.303 0.000 3.330 44 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.197 44 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.197 44 G C -0.267 174.562 174.900 -0.118 0.000 1.284 44 G CA -0.064 45.130 45.100 0.157 0.000 0.921 44 G HN 0.402 nan 8.290 nan 0.000 0.466 45 N N -1.340 117.410 118.700 0.083 0.000 2.591 45 N HA 0.378 5.117 4.740 -0.001 0.000 0.263 45 N C 0.412 176.073 175.510 0.253 0.000 1.308 45 N CA -0.509 52.570 53.050 0.048 0.000 0.837 45 N CB 0.857 39.413 38.487 0.114 0.000 1.548 45 N HN -0.115 nan 8.380 nan 0.000 0.493 46 Y N 0.701 121.019 120.300 0.030 0.000 2.114 46 Y HA -0.086 4.463 4.550 -0.002 0.000 0.284 46 Y C 0.932 176.885 175.900 0.088 0.000 1.143 46 Y CA 1.203 59.330 58.100 0.045 0.000 1.135 46 Y CB -0.511 37.958 38.460 0.015 0.000 0.980 46 Y HN 0.585 nan 8.280 nan 0.000 0.499 47 D N 0.738 121.312 120.400 0.290 0.000 2.351 47 D HA -0.017 4.622 4.640 -0.001 0.000 0.251 47 D C 0.878 177.337 176.300 0.265 0.000 1.137 47 D CA 0.167 54.323 54.000 0.259 0.000 0.879 47 D CB 0.507 41.502 40.800 0.324 0.000 1.181 47 D HN 0.151 nan 8.370 nan 0.000 0.448 48 D N 2.902 123.400 120.400 0.163 0.000 2.133 48 D HA -0.191 4.449 4.640 -0.001 0.000 0.195 48 D C 0.894 177.233 176.300 0.065 0.000 0.997 48 D CA 1.035 55.103 54.000 0.113 0.000 0.840 48 D CB 0.273 41.107 40.800 0.056 0.000 0.947 48 D HN 0.587 nan 8.370 nan 0.000 0.452 49 D N -0.121 120.267 120.400 -0.021 0.000 2.149 49 D HA -0.179 4.460 4.640 -0.001 0.000 0.194 49 D C 1.220 177.309 176.300 -0.353 0.000 1.001 49 D CA 0.958 54.776 54.000 -0.304 0.000 0.849 49 D CB -0.313 40.168 40.800 -0.533 0.000 0.939 49 D HN 0.465 nan 8.370 nan 0.000 0.449 50 W N 1.171 122.518 121.300 0.079 0.000 3.194 50 W HA 0.225 4.884 4.660 -0.001 0.000 0.408 50 W C 0.519 177.161 176.519 0.205 0.000 1.072 50 W CA -0.684 56.733 57.345 0.120 0.000 1.953 50 W CB 0.285 29.833 29.460 0.146 0.000 1.091 50 W HN -0.372 nan 8.180 nan 0.000 0.699 51 K N 1.042 121.646 120.400 0.340 0.000 2.249 51 K HA 0.576 4.895 4.320 -0.001 0.000 0.280 51 K C 0.533 177.285 176.600 0.254 0.000 1.033 51 K CA 0.194 56.704 56.287 0.372 0.000 0.946 51 K CB 0.939 33.661 32.500 0.371 0.000 1.005 51 K HN 0.128 nan 8.250 nan 0.000 0.469 52 G N 1.715 110.562 108.800 0.079 0.000 2.340 52 G HA2 0.182 4.141 3.960 -0.001 0.000 0.299 52 G HA3 0.182 4.141 3.960 -0.001 0.000 0.299 52 G C -2.157 172.333 174.900 -0.682 0.000 1.291 52 G CA -0.937 43.832 45.100 -0.550 0.000 0.841 52 G HN 0.421 nan 8.290 nan 0.000 0.500 53 F N 0.963 120.354 119.950 -0.933 0.000 2.410 53 F HA 0.756 5.282 4.527 -0.001 0.000 0.349 53 F C -0.989 174.737 175.800 -0.123 0.000 1.117 53 F CA -0.981 56.667 58.000 -0.588 0.000 1.104 53 F CB 0.941 39.514 39.000 -0.712 0.000 1.122 53 F HN 0.350 nan 8.300 nan 0.000 0.483 54 Y N 4.375 124.362 120.300 -0.522 0.000 2.328 54 Y HA 0.484 5.034 4.550 -0.001 0.000 0.337 54 Y C 0.259 175.957 175.900 -0.335 0.000 1.008 54 Y CA -0.407 57.508 58.100 -0.308 0.000 1.129 54 Y CB 1.492 39.763 38.460 -0.316 0.000 1.185 54 Y HN 0.677 nan 8.280 nan 0.000 0.476 55 S N 0.984 116.704 115.700 0.034 0.000 2.732 55 S HA 0.871 5.341 4.470 -0.001 0.000 0.293 55 S C -0.687 174.025 174.600 0.187 0.000 1.159 55 S CA -0.806 57.456 58.200 0.103 0.000 0.847 55 S CB 2.458 65.802 63.200 0.240 0.000 1.169 55 S HN 0.528 nan 8.310 nan 0.000 0.501 56 T N -0.751 113.945 114.554 0.238 0.000 2.816 56 T HA 0.393 4.743 4.350 -0.001 0.000 0.299 56 T C -0.511 174.375 174.700 0.310 0.000 1.230 56 T CA -0.151 62.070 62.100 0.202 0.000 1.007 56 T CB 1.361 70.308 68.868 0.132 0.000 1.289 56 T HN 0.764 nan 8.240 nan 0.000 0.508 57 D N 1.220 121.769 120.400 0.248 0.000 2.277 57 D HA -0.027 4.612 4.640 -0.001 0.000 0.208 57 D C 0.498 176.975 176.300 0.296 0.000 0.962 57 D CA 0.432 54.622 54.000 0.317 0.000 0.865 57 D CB -0.043 40.910 40.800 0.254 0.000 0.939 57 D HN 0.324 nan 8.370 nan 0.000 0.510 58 N N 0.977 119.771 118.700 0.157 0.000 2.469 58 N HA 0.054 4.793 4.740 -0.001 0.000 0.253 58 N C 0.919 176.394 175.510 -0.058 0.000 0.970 58 N CA -0.384 52.663 53.050 -0.005 0.000 0.940 58 N CB 1.636 40.049 38.487 -0.123 0.000 1.128 58 N HN 0.109 nan 8.380 nan 0.000 0.503 59 K N 2.794 122.981 120.400 -0.354 0.000 2.155 59 K HA -0.100 4.219 4.320 -0.001 0.000 0.203 59 K C 0.734 177.279 176.600 -0.092 0.000 1.052 59 K CA 1.071 57.089 56.287 -0.448 0.000 0.948 59 K CB -0.214 31.704 32.500 -0.970 0.000 0.728 59 K HN 0.330 nan 8.250 nan 0.000 0.448 60 Y N 2.738 122.999 120.300 -0.065 0.000 2.089 60 Y HA -0.163 4.386 4.550 -0.001 0.000 0.282 60 Y C 1.886 177.793 175.900 0.013 0.000 1.139 60 Y CA 1.247 59.327 58.100 -0.032 0.000 1.123 60 Y CB -0.958 37.417 38.460 -0.141 0.000 0.980 60 Y HN 0.108 nan 8.280 nan 0.000 0.493 61 D N -0.366 120.066 120.400 0.053 0.000 2.221 61 D HA -0.139 4.501 4.640 -0.001 0.000 0.204 61 D C 2.186 178.562 176.300 0.125 0.000 0.982 61 D CA 1.284 55.224 54.000 -0.100 0.000 0.857 61 D CB -0.446 39.910 40.800 -0.739 0.000 0.934 61 D HN 0.333 nan 8.370 nan 0.000 0.475 62 A N 0.775 123.681 122.820 0.143 0.000 1.898 62 A HA 0.005 4.324 4.320 -0.001 0.000 0.216 62 A C 2.277 180.059 177.584 0.331 0.000 1.181 62 A CA 1.789 53.975 52.037 0.249 0.000 0.620 62 A CB -0.738 18.372 19.000 0.183 0.000 0.819 62 A HN 0.222 nan 8.150 nan 0.000 0.442 63 A N -0.595 122.417 122.820 0.320 0.000 2.076 63 A HA 0.127 4.446 4.320 -0.001 0.000 0.220 63 A C 2.065 179.765 177.584 0.195 0.000 1.160 63 A CA 1.629 53.878 52.037 0.353 0.000 0.653 63 A CB -0.954 18.378 19.000 0.554 0.000 0.801 63 A HN 0.795 nan 8.150 nan 0.000 0.455 64 G N -3.236 105.656 108.800 0.153 0.000 3.088 64 G HA2 0.192 4.151 3.960 -0.001 0.000 0.212 64 G HA3 0.192 4.151 3.960 -0.001 0.000 0.212 64 G C 0.773 175.623 174.900 -0.084 0.000 1.173 64 G CA 0.179 45.273 45.100 -0.009 0.000 0.779 64 G HN 0.528 nan 8.290 nan 0.000 0.540 65 Y N 0.810 121.135 120.300 0.043 0.000 2.457 65 Y HA 0.099 4.648 4.550 -0.001 0.000 0.263 65 Y C 2.318 178.230 175.900 0.021 0.000 1.164 65 Y CA 0.428 58.535 58.100 0.012 0.000 1.274 65 Y CB 0.784 39.233 38.460 -0.020 0.000 1.097 65 Y HN 0.242 nan 8.280 nan 0.000 0.523 66 S N -1.122 114.672 115.700 0.156 0.000 2.743 66 S HA 0.290 4.760 4.470 -0.001 0.000 0.230 66 S C 0.115 174.753 174.600 0.064 0.000 0.950 66 S CA -0.212 58.084 58.200 0.159 0.000 0.976 66 S CB -0.754 62.599 63.200 0.255 0.000 0.779 66 S HN -0.044 nan 8.310 nan 0.000 0.487 67 V N 2.003 121.922 119.914 0.008 0.000 3.113 67 V HA 0.442 4.561 4.120 -0.001 0.000 0.316 67 V C 0.311 176.398 176.094 -0.012 0.000 1.125 67 V CA 0.016 62.292 62.300 -0.040 0.000 1.026 67 V CB 1.760 33.515 31.823 -0.112 0.000 1.080 67 V HN 0.621 nan 8.190 nan 0.000 0.444 68 D N 2.395 122.786 120.400 -0.015 0.000 3.287 68 D HA -0.311 4.328 4.640 -0.001 0.000 0.177 68 D C -0.029 176.280 176.300 0.014 0.000 1.205 68 D CA 1.575 55.572 54.000 -0.004 0.000 1.054 68 D CB -0.972 39.816 40.800 -0.020 0.000 0.550 68 D HN 1.023 nan 8.370 nan 0.000 0.595 69 N N 1.011 119.715 118.700 0.007 0.000 2.728 69 N HA -0.122 4.617 4.740 -0.001 0.000 0.271 69 N C -1.368 174.155 175.510 0.022 0.000 1.212 69 N CA 1.378 54.435 53.050 0.012 0.000 0.646 69 N CB -1.262 37.236 38.487 0.018 0.000 0.976 69 N HN 0.707 nan 8.380 nan 0.000 0.544 70 E N 1.143 121.352 120.200 0.015 0.000 3.439 70 E HA -0.241 4.108 4.350 -0.001 0.000 0.149 70 E C -0.874 175.738 176.600 0.020 0.000 1.846 70 E CA 0.654 57.065 56.400 0.018 0.000 0.770 70 E CB -0.599 29.116 29.700 0.025 0.000 1.082 70 E HN 0.713 nan 8.360 nan 0.000 0.357 71 N N 0.353 119.060 118.700 0.013 0.000 2.933 71 N HA -0.082 4.658 4.740 -0.001 0.000 0.269 71 N C -2.424 173.089 175.510 0.006 0.000 1.154 71 N CA 0.384 53.440 53.050 0.010 0.000 0.662 71 N CB -0.306 38.189 38.487 0.013 0.000 1.049 71 N HN 0.176 nan 8.380 nan 0.000 0.549 72 P HA 0.027 nan 4.420 nan 0.000 0.237 72 P C 1.547 178.847 177.300 0.001 0.000 1.178 72 P CA 0.174 63.273 63.100 -0.003 0.000 0.766 72 P CB 0.443 32.140 31.700 -0.005 0.000 0.876 73 L N -0.782 120.443 121.223 0.003 0.000 2.240 73 L HA 0.042 4.381 4.340 -0.001 0.000 0.211 73 L C 0.707 177.580 176.870 0.006 0.000 1.106 73 L CA 1.225 56.068 54.840 0.005 0.000 0.793 73 L CB -1.464 40.598 42.059 0.005 0.000 0.927 73 L HN -0.028 nan 8.230 nan 0.000 0.446 74 S N 0.013 115.717 115.700 0.006 0.000 2.448 74 S HA 0.360 4.829 4.470 -0.001 0.000 0.279 74 S C 1.098 175.698 174.600 0.001 0.000 1.195 74 S CA -0.375 57.829 58.200 0.007 0.000 1.051 74 S CB 0.996 64.202 63.200 0.011 0.000 0.948 74 S HN 0.341 nan 8.310 nan 0.000 0.493 75 G N 3.521 112.321 108.800 -0.001 0.000 3.266 75 G HA2 0.054 4.014 3.960 -0.001 0.000 0.238 75 G HA3 0.054 4.014 3.960 -0.001 0.000 0.238 75 G C 0.566 175.451 174.900 -0.026 0.000 1.076 75 G CA -0.567 44.525 45.100 -0.013 0.000 1.804 75 G HN 0.712 nan 8.290 nan 0.000 0.600 76 K N -0.161 120.229 120.400 -0.016 0.000 2.731 76 K HA 0.834 5.154 4.320 -0.001 0.000 0.284 76 K C -0.072 176.510 176.600 -0.031 0.000 1.027 76 K CA -0.351 55.932 56.287 -0.006 0.000 1.040 76 K CB 0.753 33.266 32.500 0.021 0.000 1.334 76 K HN 0.297 nan 8.250 nan 0.000 0.498 77 A N -1.195 121.638 122.820 0.023 0.000 2.586 77 A HA 0.439 4.758 4.320 -0.001 0.000 0.298 77 A C 0.064 177.766 177.584 0.197 0.000 1.013 77 A CA -0.340 51.719 52.037 0.037 0.000 0.707 77 A CB 0.750 19.641 19.000 -0.182 0.000 1.276 77 A HN 0.673 nan 8.150 nan 0.000 0.414 78 G N 0.193 109.131 108.800 0.231 0.000 2.557 78 G HA2 0.574 4.534 3.960 -0.001 0.000 0.213 78 G HA3 0.574 4.534 3.960 -0.001 0.000 0.213 78 G C 0.977 175.983 174.900 0.177 0.000 1.221 78 G CA 1.205 46.419 45.100 0.190 0.000 0.832 78 G HN 2.349 nan 8.290 nan 0.000 0.556 79 G N -2.074 106.845 108.800 0.198 0.000 2.367 79 G HA2 0.419 4.378 3.960 -0.001 0.000 0.272 79 G HA3 0.419 4.378 3.960 -0.001 0.000 0.272 79 G C -2.092 172.820 174.900 0.020 0.000 1.271 79 G CA 0.125 45.162 45.100 -0.104 0.000 0.893 79 G HN 0.765 nan 8.290 nan 0.000 0.485 80 V N 0.185 120.052 119.914 -0.078 0.000 2.841 80 V HA 0.746 4.865 4.120 -0.001 0.000 0.310 80 V C 0.013 176.146 176.094 0.065 0.000 1.090 80 V CA -0.388 61.939 62.300 0.045 0.000 0.930 80 V CB 1.649 33.465 31.823 -0.011 0.000 1.014 80 V HN 1.479 nan 8.190 nan 0.000 0.425 81 V N 1.204 121.218 119.914 0.168 0.000 2.864 81 V HA 0.692 4.811 4.120 -0.001 0.000 0.314 81 V C -0.510 175.746 176.094 0.270 0.000 1.073 81 V CA -1.122 61.273 62.300 0.158 0.000 0.956 81 V CB 1.868 33.771 31.823 0.135 0.000 1.023 81 V HN 0.830 nan 8.190 nan 0.000 0.435 82 K N 2.377 122.909 120.400 0.221 0.000 2.281 82 K HA 0.649 4.969 4.320 -0.001 0.000 0.272 82 K C -0.638 175.944 176.600 -0.030 0.000 1.048 82 K CA -0.565 55.806 56.287 0.139 0.000 0.898 82 K CB 1.344 33.944 32.500 0.166 0.000 1.128 82 K HN 0.892 nan 8.250 nan 0.000 0.460 83 V N 0.762 120.603 119.914 -0.122 0.000 2.617 83 V HA 0.637 4.757 4.120 -0.001 0.000 0.298 83 V C -0.156 175.766 176.094 -0.285 0.000 1.048 83 V CA -0.649 61.541 62.300 -0.184 0.000 0.964 83 V CB 1.500 33.203 31.823 -0.199 0.000 1.004 83 V HN 0.776 nan 8.190 nan 0.000 0.466 84 T N 2.529 116.930 114.554 -0.255 0.000 3.071 84 T HA 0.522 4.871 4.350 -0.001 0.000 0.311 84 T C -1.603 173.036 174.700 -0.101 0.000 1.042 84 T CA -0.265 61.721 62.100 -0.190 0.000 1.028 84 T CB 0.925 69.728 68.868 -0.109 0.000 1.068 84 T HN 0.576 nan 8.240 nan 0.000 0.451 85 Y N 5.410 125.676 120.300 -0.056 0.000 2.336 85 Y HA 0.400 4.949 4.550 -0.001 0.000 0.335 85 Y C -1.954 173.953 175.900 0.012 0.000 1.046 85 Y CA -2.151 55.946 58.100 -0.005 0.000 1.198 85 Y CB 1.171 39.669 38.460 0.064 0.000 1.182 85 Y HN 0.460 nan 8.280 nan 0.000 0.502 86 P HA 0.247 nan 4.420 nan 0.000 0.277 86 P C 0.603 177.949 177.300 0.076 0.000 1.354 86 P CA 0.774 63.933 63.100 0.099 0.000 0.891 86 P CB 0.678 32.422 31.700 0.072 0.000 1.058 87 G N 3.608 112.450 108.800 0.069 0.000 3.076 87 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.256 87 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.256 87 G C -1.239 173.681 174.900 0.033 0.000 1.589 87 G CA -0.471 44.654 45.100 0.042 0.000 1.044 87 G HN 0.545 nan 8.290 nan 0.000 0.563 88 L N 2.155 123.373 121.223 -0.007 0.000 2.388 88 L HA 0.714 5.053 4.340 -0.001 0.000 0.267 88 L C -0.195 176.611 176.870 -0.106 0.000 0.995 88 L CA -0.020 54.798 54.840 -0.036 0.000 0.864 88 L CB 1.741 43.782 42.059 -0.030 0.000 1.216 88 L HN 0.694 nan 8.230 nan 0.000 0.430 89 T N 2.237 116.706 114.554 -0.141 0.000 2.841 89 T HA 0.519 4.869 4.350 -0.001 0.000 0.283 89 T C -0.401 174.082 174.700 -0.363 0.000 1.000 89 T CA -0.775 61.160 62.100 -0.276 0.000 0.977 89 T CB 2.193 70.878 68.868 -0.306 0.000 0.979 89 T HN 0.285 nan 8.240 nan 0.000 0.446 90 K N 1.356 121.544 120.400 -0.354 0.000 2.148 90 K HA 0.763 5.082 4.320 -0.001 0.000 0.239 90 K C -1.335 174.932 176.600 -0.555 0.000 1.018 90 K CA -0.666 55.379 56.287 -0.403 0.000 0.923 90 K CB 0.959 33.325 32.500 -0.224 0.000 1.117 90 K HN 0.364 nan 8.250 nan 0.000 0.477 91 V N 3.059 122.601 119.914 -0.619 0.000 2.653 91 V HA 0.313 4.432 4.120 -0.001 0.000 0.298 91 V C -1.431 174.480 176.094 -0.306 0.000 1.097 91 V CA -0.766 61.207 62.300 -0.544 0.000 0.908 91 V CB 1.582 32.802 31.823 -1.005 0.000 1.024 91 V HN 0.699 nan 8.190 nan 0.000 0.435 92 L N 4.935 126.089 121.223 -0.115 0.000 2.298 92 L HA 0.846 5.185 4.340 -0.001 0.000 0.284 92 L C 0.286 177.161 176.870 0.008 0.000 1.013 92 L CA -0.459 54.361 54.840 -0.034 0.000 0.824 92 L CB 1.570 43.641 42.059 0.021 0.000 1.221 92 L HN 0.756 nan 8.230 nan 0.000 0.418 93 A N 6.728 129.564 122.820 0.028 0.000 2.252 93 A HA 0.583 4.902 4.320 -0.001 0.000 0.309 93 A C -0.522 177.096 177.584 0.057 0.000 1.285 93 A CA -0.542 51.529 52.037 0.058 0.000 0.900 93 A CB 0.371 19.417 19.000 0.077 0.000 1.157 93 A HN 0.734 nan 8.150 nan 0.000 0.536 94 L N 2.261 123.521 121.223 0.062 0.000 2.350 94 L HA 0.362 4.701 4.340 -0.001 0.000 0.275 94 L C 1.341 178.248 176.870 0.061 0.000 1.099 94 L CA -0.302 54.579 54.840 0.068 0.000 0.808 94 L CB 1.170 43.288 42.059 0.099 0.000 1.149 94 L HN 0.877 nan 8.230 nan 0.000 0.442 95 K N 1.537 121.973 120.400 0.059 0.000 2.358 95 K HA 0.288 4.608 4.320 -0.001 0.000 0.200 95 K C -0.803 175.826 176.600 0.049 0.000 1.030 95 K CA 0.118 56.434 56.287 0.050 0.000 1.097 95 K CB 0.726 33.255 32.500 0.048 0.000 0.862 95 K HN 0.422 nan 8.250 nan 0.000 0.534 96 V N 3.044 122.996 119.914 0.063 0.000 2.532 96 V HA 0.049 4.168 4.120 -0.001 0.000 0.294 96 V C -1.005 175.154 176.094 0.107 0.000 1.036 96 V CA -0.933 61.411 62.300 0.073 0.000 0.876 96 V CB 1.556 33.425 31.823 0.076 0.000 1.012 96 V HN 0.276 nan 8.190 nan 0.000 0.432 97 D N 3.560 124.001 120.400 0.068 0.000 3.057 97 D HA 0.129 4.769 4.640 -0.001 0.000 0.246 97 D C -0.194 176.176 176.300 0.117 0.000 1.238 97 D CA -0.137 53.884 54.000 0.036 0.000 0.949 97 D CB 0.383 41.103 40.800 -0.134 0.000 1.086 97 D HN 0.512 nan 8.370 nan 0.000 0.487 98 N N -0.564 118.330 118.700 0.323 0.000 2.616 98 N HA 0.277 5.016 4.740 -0.001 0.000 0.281 98 N C 0.208 175.912 175.510 0.323 0.000 1.145 98 N CA -0.432 52.824 53.050 0.344 0.000 0.919 98 N CB 1.677 40.262 38.487 0.163 0.000 1.509 98 N HN -0.065 nan 8.380 nan 0.000 0.537 99 A N 2.754 125.818 122.820 0.406 0.000 1.940 99 A HA -0.160 4.159 4.320 -0.001 0.000 0.219 99 A C 1.698 179.276 177.584 -0.010 0.000 1.176 99 A CA 1.842 53.897 52.037 0.030 0.000 0.631 99 A CB -0.567 18.326 19.000 -0.179 0.000 0.814 99 A HN 0.834 nan 8.150 nan 0.000 0.446 100 E N -1.163 119.057 120.200 0.033 0.000 2.158 100 E HA -0.094 4.255 4.350 -0.001 0.000 0.191 100 E C 1.728 178.341 176.600 0.022 0.000 0.982 100 E CA 1.254 57.660 56.400 0.011 0.000 0.823 100 E CB -0.002 29.712 29.700 0.023 0.000 0.766 100 E HN 0.539 nan 8.360 nan 0.000 0.468 101 T N 0.732 115.313 114.554 0.045 0.000 2.951 101 T HA -0.010 4.340 4.350 -0.001 0.000 0.268 101 T C 1.741 176.464 174.700 0.038 0.000 1.073 101 T CA 0.569 62.695 62.100 0.043 0.000 1.134 101 T CB 0.005 68.905 68.868 0.054 0.000 0.884 101 T HN 0.152 nan 8.240 nan 0.000 0.479 102 I N 0.809 121.400 120.570 0.035 0.000 2.133 102 I HA -0.149 4.021 4.170 -0.001 0.000 0.238 102 I C 2.386 178.494 176.117 -0.015 0.000 1.074 102 I CA 1.343 62.649 61.300 0.010 0.000 1.342 102 I CB -0.164 37.831 38.000 -0.008 0.000 1.053 102 I HN 0.119 nan 8.210 nan 0.000 0.404 103 K N 0.507 120.882 120.400 -0.041 0.000 2.211 103 K HA -0.234 4.085 4.320 -0.001 0.000 0.204 103 K C 2.060 178.667 176.600 0.011 0.000 1.047 103 K CA 1.310 57.580 56.287 -0.028 0.000 0.935 103 K CB -0.089 32.382 32.500 -0.047 0.000 0.728 103 K HN 0.085 nan 8.250 nan 0.000 0.452 104 K N 0.810 121.219 120.400 0.016 0.000 2.044 104 K HA -0.037 4.282 4.320 -0.001 0.000 0.204 104 K C 1.927 178.549 176.600 0.038 0.000 1.045 104 K CA 1.002 57.304 56.287 0.026 0.000 0.951 104 K CB 0.229 32.743 32.500 0.024 0.000 0.738 104 K HN -0.058 nan 8.250 nan 0.000 0.443 105 E N 0.483 120.708 120.200 0.040 0.000 2.204 105 E HA -0.113 4.236 4.350 -0.001 0.000 0.194 105 E C 1.784 178.427 176.600 0.072 0.000 0.989 105 E CA 0.822 57.252 56.400 0.050 0.000 0.824 105 E CB 0.083 29.811 29.700 0.047 0.000 0.756 105 E HN 0.348 nan 8.360 nan 0.000 0.477 106 L N -0.479 120.791 121.223 0.078 0.000 2.418 106 L HA 0.055 4.394 4.340 -0.001 0.000 0.218 106 L C 0.950 177.919 176.870 0.165 0.000 1.125 106 L CA 0.534 55.456 54.840 0.137 0.000 0.835 106 L CB -0.230 41.864 42.059 0.057 0.000 0.953 106 L HN 0.171 nan 8.230 nan 0.000 0.454 107 G N 1.487 110.348 108.800 0.102 0.000 2.368 107 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.290 107 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.290 107 G C -0.750 174.211 174.900 0.101 0.000 1.098 107 G CA -0.183 44.970 45.100 0.089 0.000 1.073 107 G HN 0.097 nan 8.290 nan 0.000 0.511 108 L N 0.141 121.411 121.223 0.078 0.000 2.319 108 L HA 0.857 5.196 4.340 -0.001 0.000 0.267 108 L C 0.941 177.833 176.870 0.037 0.000 1.011 108 L CA -0.436 54.452 54.840 0.080 0.000 0.818 108 L CB 1.945 44.046 42.059 0.071 0.000 1.316 108 L HN 0.388 nan 8.230 nan 0.000 0.432 109 S N 1.303 117.020 115.700 0.029 0.000 2.537 109 S HA 0.181 4.650 4.470 -0.001 0.000 0.286 109 S C 0.971 175.567 174.600 -0.007 0.000 1.299 109 S CA -0.336 57.872 58.200 0.012 0.000 1.067 109 S CB 0.029 63.235 63.200 0.009 0.000 0.864 109 S HN 0.489 nan 8.310 nan 0.000 0.494 110 L N 4.410 125.632 121.223 -0.002 0.000 2.737 110 L HA 0.149 4.489 4.340 -0.001 0.000 0.246 110 L C 0.815 177.676 176.870 -0.014 0.000 1.153 110 L CA 0.077 54.913 54.840 -0.007 0.000 0.920 110 L CB -1.260 40.801 42.059 0.003 0.000 1.090 110 L HN 0.816 nan 8.230 nan 0.000 0.430 111 T N -4.952 109.589 114.554 -0.021 0.000 4.553 111 T HA 0.265 4.614 4.350 -0.001 0.000 0.321 111 T C -0.123 174.563 174.700 -0.024 0.000 0.893 111 T CA -0.546 61.542 62.100 -0.019 0.000 0.879 111 T CB 0.108 68.971 68.868 -0.008 0.000 1.001 111 T HN 0.042 nan 8.240 nan 0.000 0.439 112 E N 1.447 121.623 120.200 -0.041 0.000 2.339 112 E HA 0.639 4.988 4.350 -0.001 0.000 0.262 112 E C -2.985 173.568 176.600 -0.078 0.000 0.934 112 E CA -2.393 53.978 56.400 -0.048 0.000 0.802 112 E CB 1.322 30.993 29.700 -0.049 0.000 1.275 112 E HN 0.020 nan 8.360 nan 0.000 0.427 113 P HA 0.002 nan 4.420 nan 0.000 0.271 113 P C 0.240 177.421 177.300 -0.198 0.000 1.226 113 P CA -0.090 62.933 63.100 -0.127 0.000 0.765 113 P CB 0.577 32.237 31.700 -0.067 0.000 0.835 114 L N 3.988 125.023 121.223 -0.314 0.000 2.043 114 L HA -0.186 4.154 4.340 -0.001 0.000 0.212 114 L C 1.609 178.244 176.870 -0.392 0.000 1.075 114 L CA 2.236 56.838 54.840 -0.397 0.000 0.752 114 L CB -0.848 40.868 42.059 -0.570 0.000 0.891 114 L HN 0.308 nan 8.230 nan 0.000 0.432 115 M N -0.689 118.712 119.600 -0.331 0.000 2.632 115 M HA -0.110 4.369 4.480 -0.001 0.000 0.256 115 M C 1.954 178.163 176.300 -0.152 0.000 1.080 115 M CA 0.987 56.148 55.300 -0.232 0.000 1.084 115 M CB -0.992 31.538 32.600 -0.116 0.000 1.439 115 M HN 0.388 nan 8.290 nan 0.000 0.509 116 E N 0.033 120.156 120.200 -0.128 0.000 2.051 116 E HA -0.089 4.260 4.350 -0.001 0.000 0.189 116 E C 2.021 178.563 176.600 -0.098 0.000 0.979 116 E CA 0.960 57.322 56.400 -0.064 0.000 0.803 116 E CB 0.076 29.753 29.700 -0.039 0.000 0.761 116 E HN 0.493 nan 8.360 nan 0.000 0.451 117 Q N -0.189 119.517 119.800 -0.157 0.000 2.124 117 Q HA -0.119 4.220 4.340 -0.001 0.000 0.202 117 Q C 2.170 177.967 176.000 -0.338 0.000 0.977 117 Q CA 1.181 56.882 55.803 -0.170 0.000 0.850 117 Q CB -0.045 28.596 28.738 -0.162 0.000 0.901 117 Q HN 0.160 nan 8.270 nan 0.000 0.429 118 V N 0.665 120.183 119.914 -0.659 0.000 2.636 118 V HA -0.265 3.854 4.120 -0.001 0.000 0.258 118 V C 2.013 177.971 176.094 -0.226 0.000 1.092 118 V CA 1.960 63.738 62.300 -0.870 0.000 1.110 118 V CB -0.813 30.623 31.823 -0.644 0.000 0.685 118 V HN 0.547 nan 8.190 nan 0.000 0.481 119 G N -0.423 108.305 108.800 -0.120 0.000 2.511 119 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.217 119 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.217 119 G C 0.842 175.768 174.900 0.043 0.000 1.133 119 G CA 0.741 45.834 45.100 -0.011 0.000 0.792 119 G HN 0.606 nan 8.290 nan 0.000 0.539 120 T N -0.258 114.335 114.554 0.066 0.000 2.900 120 T HA 0.249 4.598 4.350 -0.001 0.000 0.307 120 T C 1.409 176.175 174.700 0.111 0.000 1.065 120 T CA 0.472 62.626 62.100 0.089 0.000 1.105 120 T CB 1.521 70.449 68.868 0.101 0.000 0.979 120 T HN 0.488 nan 8.240 nan 0.000 0.544 121 E N 1.051 121.295 120.200 0.072 0.000 2.070 121 E HA -0.241 4.108 4.350 -0.001 0.000 0.197 121 E C 1.862 178.503 176.600 0.069 0.000 1.004 121 E CA 1.314 57.748 56.400 0.056 0.000 0.805 121 E CB -0.336 29.384 29.700 0.035 0.000 0.744 121 E HN 0.720 nan 8.360 nan 0.000 0.451 122 E N -0.511 119.737 120.200 0.080 0.000 2.267 122 E HA -0.153 4.196 4.350 -0.001 0.000 0.197 122 E C 1.523 178.212 176.600 0.148 0.000 0.998 122 E CA 0.838 57.289 56.400 0.085 0.000 0.830 122 E CB -0.109 29.640 29.700 0.083 0.000 0.751 122 E HN 0.359 nan 8.360 nan 0.000 0.491 123 F N 0.107 120.107 119.950 0.084 0.000 2.243 123 F HA -0.057 4.469 4.527 -0.001 0.000 0.287 123 F C 2.064 177.949 175.800 0.141 0.000 1.067 123 F CA 0.244 58.343 58.000 0.165 0.000 1.304 123 F CB -0.127 38.909 39.000 0.061 0.000 1.087 123 F HN -0.119 nan 8.300 nan 0.000 0.513 124 I N 1.377 122.096 120.570 0.248 0.000 2.113 124 I HA -0.384 3.785 4.170 -0.001 0.000 0.242 124 I C 2.481 178.613 176.117 0.024 0.000 1.057 124 I CA 1.813 63.183 61.300 0.117 0.000 1.314 124 I CB -0.871 37.165 38.000 0.059 0.000 1.022 124 I HN 0.147 nan 8.210 nan 0.000 0.408 125 K N 0.623 121.026 120.400 0.006 0.000 1.968 125 K HA -0.227 4.093 4.320 -0.001 0.000 0.215 125 K C 2.426 178.957 176.600 -0.114 0.000 1.040 125 K CA 1.741 58.000 56.287 -0.047 0.000 0.959 125 K CB -0.439 32.039 32.500 -0.035 0.000 0.740 125 K HN 0.095 nan 8.250 nan 0.000 0.443 126 R N -0.874 119.532 120.500 -0.158 0.000 2.139 126 R HA -0.143 4.197 4.340 -0.001 0.000 0.243 126 R C 1.730 177.645 176.300 -0.642 0.000 1.145 126 R CA 2.010 57.888 56.100 -0.370 0.000 0.976 126 R CB -0.140 29.929 30.300 -0.385 0.000 0.866 126 R HN 0.298 nan 8.270 nan 0.000 0.449 127 F N -2.486 117.234 119.950 -0.383 0.000 2.706 127 F HA 0.320 4.847 4.527 -0.001 0.000 0.308 127 F C 1.862 177.528 175.800 -0.224 0.000 1.095 127 F CA 0.224 58.001 58.000 -0.372 0.000 1.244 127 F CB 0.862 39.462 39.000 -0.668 0.000 1.063 127 F HN 0.061 nan 8.300 nan 0.000 0.582 128 G N -1.172 107.601 108.800 -0.045 0.000 2.985 128 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.209 128 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.209 128 G C 0.231 175.087 174.900 -0.074 0.000 1.165 128 G CA 0.095 45.167 45.100 -0.047 0.000 0.776 128 G HN 0.215 nan 8.290 nan 0.000 0.541 129 D N -0.750 119.598 120.400 -0.087 0.000 2.782 129 D HA -0.135 4.504 4.640 -0.001 0.000 0.231 129 D C 1.427 177.688 176.300 -0.064 0.000 1.163 129 D CA 1.924 55.877 54.000 -0.078 0.000 0.680 129 D CB -1.258 39.503 40.800 -0.066 0.000 1.062 129 D HN 0.929 nan 8.370 nan 0.000 0.425 130 G N -2.658 106.103 108.800 -0.064 0.000 2.145 130 G HA2 0.158 4.118 3.960 -0.001 0.000 0.176 130 G HA3 0.158 4.118 3.960 -0.001 0.000 0.176 130 G C 0.213 175.080 174.900 -0.056 0.000 1.013 130 G CA 0.192 45.260 45.100 -0.053 0.000 0.689 130 G HN 1.044 nan 8.290 nan 0.000 0.506 131 A N -0.337 122.443 122.820 -0.068 0.000 2.320 131 A HA 0.900 5.219 4.320 -0.001 0.000 0.334 131 A C 1.421 178.958 177.584 -0.078 0.000 1.147 131 A CA 0.815 52.800 52.037 -0.085 0.000 0.820 131 A CB 1.191 20.119 19.000 -0.120 0.000 1.218 131 A HN 0.762 nan 8.150 nan 0.000 0.482 132 S N 0.351 115.996 115.700 -0.092 0.000 2.382 132 S HA -0.037 4.432 4.470 -0.001 0.000 0.228 132 S C 0.950 175.480 174.600 -0.116 0.000 1.027 132 S CA 1.521 59.669 58.200 -0.087 0.000 0.991 132 S CB -0.220 62.927 63.200 -0.088 0.000 0.823 132 S HN 0.823 nan 8.310 nan 0.000 0.469 133 R N -0.625 119.765 120.500 -0.184 0.000 2.752 133 R HA 0.606 4.945 4.340 -0.001 0.000 0.271 133 R C -2.003 174.179 176.300 -0.196 0.000 1.026 133 R CA -0.654 55.335 56.100 -0.185 0.000 0.901 133 R CB 0.823 30.942 30.300 -0.301 0.000 1.243 133 R HN -0.017 nan 8.270 nan 0.000 0.463 134 V N 1.033 120.886 119.914 -0.101 0.000 2.555 134 V HA 0.506 4.626 4.120 -0.001 0.000 0.302 134 V C -0.482 175.574 176.094 -0.063 0.000 1.038 134 V CA -0.809 61.456 62.300 -0.058 0.000 0.887 134 V CB 1.991 33.899 31.823 0.142 0.000 0.991 134 V HN 0.524 nan 8.190 nan 0.000 0.434 135 V N 5.718 125.590 119.914 -0.071 0.000 2.495 135 V HA 0.478 4.598 4.120 -0.001 0.000 0.298 135 V C 0.066 176.178 176.094 0.029 0.000 1.031 135 V CA -0.533 61.786 62.300 0.032 0.000 0.871 135 V CB 1.759 33.655 31.823 0.121 0.000 0.988 135 V HN 0.639 nan 8.190 nan 0.000 0.432 136 L N 2.588 123.829 121.223 0.031 0.000 2.479 136 L HA 0.624 4.963 4.340 -0.001 0.000 0.248 136 L C 0.442 177.370 176.870 0.097 0.000 1.205 136 L CA 0.064 54.929 54.840 0.041 0.000 0.817 136 L CB 1.213 43.294 42.059 0.036 0.000 1.162 136 L HN 0.699 nan 8.230 nan 0.000 0.486 137 S N 0.403 116.154 115.700 0.084 0.000 2.566 137 S HA 0.741 5.210 4.470 -0.001 0.000 0.273 137 S C -1.211 173.410 174.600 0.034 0.000 1.157 137 S CA -0.589 57.653 58.200 0.070 0.000 0.938 137 S CB 0.903 64.182 63.200 0.131 0.000 1.087 137 S HN 0.443 nan 8.310 nan 0.000 0.474 138 L N 3.695 124.913 121.223 -0.008 0.000 2.415 138 L HA 0.660 4.999 4.340 -0.001 0.000 0.256 138 L C -2.528 174.329 176.870 -0.022 0.000 1.010 138 L CA -2.449 52.384 54.840 -0.011 0.000 0.826 138 L CB 2.210 44.243 42.059 -0.043 0.000 1.405 138 L HN 0.414 nan 8.230 nan 0.000 0.410 139 P HA 0.130 nan 4.420 nan 0.000 0.275 139 P C 0.165 177.500 177.300 0.057 0.000 1.270 139 P CA -0.353 62.772 63.100 0.042 0.000 0.791 139 P CB 0.579 32.309 31.700 0.051 0.000 1.089 140 F N 0.312 120.244 119.950 -0.030 0.000 2.098 140 F HA 0.235 4.761 4.527 -0.001 0.000 0.294 140 F C 0.670 176.474 175.800 0.006 0.000 1.107 140 F CA 1.862 59.858 58.000 -0.007 0.000 1.234 140 F CB -0.291 38.717 39.000 0.014 0.000 1.002 140 F HN 0.381 nan 8.300 nan 0.000 0.472 141 A N -0.656 122.173 122.820 0.014 0.000 2.581 141 A HA 0.342 4.661 4.320 -0.001 0.000 0.294 141 A C -0.993 176.617 177.584 0.043 0.000 1.035 141 A CA -0.935 51.076 52.037 -0.045 0.000 0.684 141 A CB 0.234 19.237 19.000 0.006 0.000 1.282 141 A HN -0.031 nan 8.150 nan 0.000 0.417 142 E N 0.630 120.834 120.200 0.006 0.000 2.652 142 E HA 0.252 4.602 4.350 -0.001 0.000 0.255 142 E C 1.410 178.032 176.600 0.038 0.000 0.952 142 E CA 1.864 58.272 56.400 0.014 0.000 0.947 142 E CB 0.153 29.851 29.700 -0.003 0.000 0.912 142 E HN 2.017 nan 8.360 nan 0.000 0.489 143 G N 3.129 111.950 108.800 0.036 0.000 2.196 143 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.268 143 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.268 143 G C 0.535 175.468 174.900 0.054 0.000 0.975 143 G CA 0.850 45.972 45.100 0.038 0.000 0.648 143 G HN 0.571 nan 8.290 nan 0.000 0.538 144 S N 0.245 115.997 115.700 0.085 0.000 2.523 144 S HA 0.513 4.983 4.470 -0.001 0.000 0.275 144 S C 1.594 176.245 174.600 0.085 0.000 1.281 144 S CA 0.654 58.917 58.200 0.105 0.000 1.050 144 S CB 0.827 64.150 63.200 0.205 0.000 0.937 144 S HN 1.096 nan 8.310 nan 0.000 0.492 145 S N 3.171 118.904 115.700 0.055 0.000 2.720 145 S HA 0.134 4.604 4.470 -0.001 0.000 0.222 145 S C 0.379 175.005 174.600 0.044 0.000 0.958 145 S CA -0.538 57.691 58.200 0.047 0.000 0.943 145 S CB -0.313 62.909 63.200 0.036 0.000 0.779 145 S HN 0.502 nan 8.310 nan 0.000 0.526 146 S N 1.735 117.460 115.700 0.042 0.000 2.608 146 S HA 0.672 5.141 4.470 -0.001 0.000 0.291 146 S C 0.243 174.878 174.600 0.059 0.000 1.146 146 S CA -0.818 57.383 58.200 0.001 0.000 1.043 146 S CB 1.666 64.764 63.200 -0.168 0.000 1.037 146 S HN 0.412 nan 8.310 nan 0.000 0.520 147 V N -0.437 119.468 119.914 -0.016 0.000 3.193 147 V HA 0.748 4.868 4.120 -0.001 0.000 0.320 147 V C -0.247 175.748 176.094 -0.165 0.000 1.112 147 V CA -0.932 61.316 62.300 -0.087 0.000 1.026 147 V CB 1.411 33.110 31.823 -0.207 0.000 1.128 147 V HN 0.993 nan 8.190 nan 0.000 0.452 148 E N 0.314 120.400 120.200 -0.191 0.000 2.238 148 E HA 0.512 4.862 4.350 -0.001 0.000 0.267 148 E C -2.188 174.258 176.600 -0.257 0.000 0.887 148 E CA -0.805 55.533 56.400 -0.104 0.000 0.769 148 E CB 2.208 31.930 29.700 0.036 0.000 1.187 148 E HN 0.712 nan 8.360 nan 0.000 0.416 149 Y N 2.857 123.189 120.300 0.054 0.000 2.326 149 Y HA 0.403 4.953 4.550 -0.001 0.000 0.331 149 Y C -0.404 175.415 175.900 -0.136 0.000 0.962 149 Y CA -0.837 57.289 58.100 0.043 0.000 1.167 149 Y CB 1.369 39.938 38.460 0.183 0.000 1.148 149 Y HN 0.436 nan 8.280 nan 0.000 0.463 150 I N 4.496 125.002 120.570 -0.107 0.000 2.306 150 I HA 0.224 4.393 4.170 -0.001 0.000 0.288 150 I C -0.240 175.793 176.117 -0.139 0.000 1.036 150 I CA -0.291 60.759 61.300 -0.416 0.000 1.221 150 I CB 0.264 38.006 38.000 -0.430 0.000 1.385 150 I HN 0.529 nan 8.210 nan 0.000 0.472 151 N N 5.944 124.593 118.700 -0.085 0.000 2.488 151 N HA 0.071 4.810 4.740 -0.001 0.000 0.274 151 N C -0.158 175.315 175.510 -0.061 0.000 1.111 151 N CA -0.242 52.834 53.050 0.043 0.000 0.974 151 N CB 1.057 39.633 38.487 0.150 0.000 1.089 151 N HN 0.633 nan 8.380 nan 0.000 0.465 152 N N 1.560 120.251 118.700 -0.015 0.000 2.381 152 N HA -0.087 4.652 4.740 -0.001 0.000 0.241 152 N C 0.696 176.208 175.510 0.003 0.000 1.279 152 N CA 0.141 53.170 53.050 -0.034 0.000 0.896 152 N CB 0.746 39.230 38.487 -0.004 0.000 1.118 152 N HN 0.579 nan 8.380 nan 0.000 0.438 153 W N 0.825 122.178 121.300 0.088 0.000 2.402 153 W HA -0.038 4.621 4.660 -0.002 0.000 0.286 153 W C 2.211 178.768 176.519 0.063 0.000 1.221 153 W CA 0.071 57.474 57.345 0.098 0.000 1.257 153 W CB 0.340 29.856 29.460 0.092 0.000 1.120 153 W HN 0.634 nan 8.180 nan 0.000 0.551 154 E N -0.405 119.975 120.200 0.300 0.000 2.060 154 E HA -0.155 4.195 4.350 -0.001 0.000 0.189 154 E C 1.983 178.675 176.600 0.155 0.000 0.974 154 E CA 0.770 57.286 56.400 0.193 0.000 0.808 154 E CB -0.536 29.240 29.700 0.127 0.000 0.768 154 E HN 0.272 nan 8.360 nan 0.000 0.453 155 Q N 0.131 120.012 119.800 0.136 0.000 2.508 155 Q HA -0.018 4.322 4.340 -0.001 0.000 0.214 155 Q C 1.621 177.758 176.000 0.228 0.000 0.979 155 Q CA 0.698 56.583 55.803 0.136 0.000 0.911 155 Q CB -0.192 28.597 28.738 0.085 0.000 0.969 155 Q HN 0.192 nan 8.270 nan 0.000 0.504 156 A N 0.114 123.039 122.820 0.174 0.000 2.132 156 A HA -0.032 4.288 4.320 -0.001 0.000 0.213 156 A C 1.902 179.452 177.584 -0.057 0.000 1.154 156 A CA 0.465 52.530 52.037 0.046 0.000 0.753 156 A CB 0.106 19.082 19.000 -0.040 0.000 0.826 156 A HN 0.031 nan 8.150 nan 0.000 0.469 157 K N 0.827 121.262 120.400 0.058 0.000 2.026 157 K HA 0.027 4.346 4.320 -0.001 0.000 0.208 157 K C 1.480 178.072 176.600 -0.014 0.000 1.048 157 K CA 1.292 57.594 56.287 0.024 0.000 0.929 157 K CB -0.649 31.887 32.500 0.060 0.000 0.713 157 K HN 0.346 nan 8.250 nan 0.000 0.439 158 A N 1.004 123.846 122.820 0.038 0.000 2.478 158 A HA 0.128 4.447 4.320 -0.001 0.000 0.239 158 A C -0.104 177.502 177.584 0.037 0.000 1.480 158 A CA 0.238 52.308 52.037 0.054 0.000 1.308 158 A CB -1.009 18.055 19.000 0.107 0.000 0.899 158 A HN 0.147 nan 8.150 nan 0.000 0.600 159 L N 0.035 121.192 121.223 -0.111 0.000 2.313 159 L HA 0.558 4.897 4.340 -0.001 0.000 0.268 159 L C 0.550 177.322 176.870 -0.163 0.000 1.010 159 L CA -0.584 54.097 54.840 -0.264 0.000 0.814 159 L CB 2.215 43.955 42.059 -0.531 0.000 1.304 159 L HN 0.428 nan 8.230 nan 0.000 0.441 160 S N 0.367 115.978 115.700 -0.148 0.000 2.600 160 S HA 0.830 5.299 4.470 -0.001 0.000 0.300 160 S C -0.984 173.554 174.600 -0.105 0.000 1.087 160 S CA -0.715 57.427 58.200 -0.097 0.000 0.965 160 S CB 2.179 65.347 63.200 -0.054 0.000 1.089 160 S HN 0.226 nan 8.310 nan 0.000 0.496 161 V N 1.540 121.414 119.914 -0.066 0.000 2.569 161 V HA 0.665 4.784 4.120 -0.001 0.000 0.301 161 V C -0.701 175.382 176.094 -0.018 0.000 1.044 161 V CA -0.442 61.830 62.300 -0.046 0.000 0.874 161 V CB 1.344 33.145 31.823 -0.035 0.000 1.002 161 V HN 1.024 nan 8.190 nan 0.000 0.424 162 E N 3.478 123.677 120.200 -0.002 0.000 2.263 162 E HA 0.573 4.922 4.350 -0.001 0.000 0.264 162 E C -1.024 175.586 176.600 0.017 0.000 0.923 162 E CA -0.736 55.667 56.400 0.006 0.000 0.802 162 E CB 1.986 31.690 29.700 0.007 0.000 1.228 162 E HN 0.616 nan 8.360 nan 0.000 0.417 163 L N 4.171 125.395 121.223 0.001 0.000 2.456 163 L HA 0.082 4.422 4.340 -0.001 0.000 0.277 163 L C 1.213 178.068 176.870 -0.024 0.000 1.124 163 L CA 0.098 54.928 54.840 -0.016 0.000 0.880 163 L CB 0.518 42.554 42.059 -0.037 0.000 1.192 163 L HN 0.694 nan 8.230 nan 0.000 0.463 164 E N 3.678 123.867 120.200 -0.018 0.000 2.046 164 E HA 0.064 4.413 4.350 -0.001 0.000 0.190 164 E C 0.263 176.772 176.600 -0.152 0.000 0.982 164 E CA 0.955 57.325 56.400 -0.050 0.000 0.800 164 E CB 0.535 30.202 29.700 -0.055 0.000 0.756 164 E HN 0.591 nan 8.360 nan 0.000 0.449 165 I N -0.696 119.700 120.570 -0.290 0.000 3.093 165 I HA 0.236 4.406 4.170 -0.001 0.000 0.308 165 I C -1.813 173.958 176.117 -0.576 0.000 1.303 165 I CA -0.715 60.287 61.300 -0.497 0.000 0.975 165 I CB 2.323 39.806 38.000 -0.862 0.000 1.286 165 I HN -0.188 nan 8.210 nan 0.000 0.459 166 N N 3.497 121.833 118.700 -0.605 0.000 2.621 166 N HA 0.335 5.075 4.740 -0.001 0.000 0.271 166 N C -0.940 174.389 175.510 -0.302 0.000 1.181 166 N CA -0.491 52.315 53.050 -0.406 0.000 0.805 166 N CB 0.497 38.870 38.487 -0.190 0.000 1.351 166 N HN 0.426 nan 8.380 nan 0.000 0.539 167 F N 0.706 120.602 119.950 -0.090 0.000 2.811 167 F HA 0.218 4.744 4.527 -0.001 0.000 0.301 167 F C 2.038 177.811 175.800 -0.045 0.000 1.151 167 F CA 0.040 57.993 58.000 -0.080 0.000 1.412 167 F CB 0.101 39.042 39.000 -0.099 0.000 1.113 167 F HN 0.559 nan 8.300 nan 0.000 0.579 168 E N 0.858 121.128 120.200 0.116 0.000 2.338 168 E HA -0.155 4.194 4.350 -0.001 0.000 0.197 168 E C 1.793 178.422 176.600 0.048 0.000 1.007 168 E CA 1.582 58.030 56.400 0.080 0.000 0.849 168 E CB -0.009 29.724 29.700 0.056 0.000 0.774 168 E HN 0.442 nan 8.360 nan 0.000 0.506 169 T N -1.288 113.286 114.554 0.033 0.000 2.942 169 T HA 0.005 4.354 4.350 -0.001 0.000 0.265 169 T C 1.639 176.358 174.700 0.032 0.000 1.062 169 T CA 0.325 62.439 62.100 0.022 0.000 1.139 169 T CB -0.174 68.699 68.868 0.007 0.000 0.883 169 T HN 0.082 nan 8.240 nan 0.000 0.468 170 R N 1.592 122.123 120.500 0.051 0.000 2.340 170 R HA 0.246 4.585 4.340 -0.001 0.000 0.215 170 R C 2.207 178.529 176.300 0.035 0.000 1.017 170 R CA 0.205 56.332 56.100 0.045 0.000 1.111 170 R CB -0.888 29.449 30.300 0.062 0.000 1.049 170 R HN 0.571 nan 8.270 nan 0.000 0.490 171 G N 1.765 110.584 108.800 0.033 0.000 3.023 171 G HA2 -0.545 3.414 3.960 -0.001 0.000 0.311 171 G HA3 -0.545 3.414 3.960 -0.001 0.000 0.311 171 G C 1.446 176.358 174.900 0.019 0.000 1.098 171 G CA 2.224 47.340 45.100 0.025 0.000 1.027 171 G HN 0.469 nan 8.290 nan 0.000 0.991 172 K N -0.016 120.393 120.400 0.016 0.000 2.097 172 K HA 0.109 4.429 4.320 -0.001 0.000 0.205 172 K C 2.438 179.043 176.600 0.008 0.000 1.050 172 K CA 1.963 58.257 56.287 0.011 0.000 0.938 172 K CB -0.388 32.119 32.500 0.012 0.000 0.718 172 K HN 0.591 nan 8.250 nan 0.000 0.442 173 R N -0.016 120.492 120.500 0.013 0.000 2.320 173 R HA 0.068 4.407 4.340 -0.001 0.000 0.211 173 R C 2.274 178.571 176.300 -0.004 0.000 0.931 173 R CA 0.557 56.663 56.100 0.011 0.000 1.071 173 R CB -0.504 29.810 30.300 0.023 0.000 1.025 173 R HN 0.500 nan 8.270 nan 0.000 0.495 174 G N 0.836 109.629 108.800 -0.011 0.000 2.511 174 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.216 174 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.216 174 G C 1.117 175.883 174.900 -0.223 0.000 1.218 174 G CA 0.445 45.522 45.100 -0.037 0.000 0.788 174 G HN 0.378 nan 8.290 nan 0.000 0.560 175 Q N 0.218 119.878 119.800 -0.233 0.000 2.234 175 Q HA -0.099 4.240 4.340 -0.001 0.000 0.206 175 Q C 2.120 177.902 176.000 -0.363 0.000 0.980 175 Q CA 1.486 57.077 55.803 -0.354 0.000 0.869 175 Q CB -0.065 28.561 28.738 -0.187 0.000 0.912 175 Q HN 0.499 nan 8.270 nan 0.000 0.436 176 D N 0.448 120.776 120.400 -0.120 0.000 2.121 176 D HA -0.073 4.566 4.640 -0.001 0.000 0.209 176 D C 1.794 178.075 176.300 -0.032 0.000 0.981 176 D CA 1.277 55.308 54.000 0.051 0.000 0.875 176 D CB -0.667 40.169 40.800 0.059 0.000 1.016 176 D HN 0.178 nan 8.370 nan 0.000 0.452 177 A N 1.295 124.096 122.820 -0.031 0.000 1.969 177 A HA -0.361 3.959 4.320 -0.001 0.000 0.223 177 A C 2.142 179.699 177.584 -0.045 0.000 1.218 177 A CA 2.703 54.748 52.037 0.013 0.000 0.667 177 A CB -1.103 17.942 19.000 0.076 0.000 0.826 177 A HN 0.369 nan 8.150 nan 0.000 0.472 178 M N -2.017 117.329 119.600 -0.423 0.000 2.195 178 M HA -0.236 4.243 4.480 -0.001 0.000 0.260 178 M C 1.881 178.009 176.300 -0.287 0.000 1.066 178 M CA 2.078 56.961 55.300 -0.694 0.000 1.089 178 M CB -0.296 31.530 32.600 -1.290 0.000 1.377 178 M HN 0.515 nan 8.290 nan 0.000 0.411 179 Y N 0.578 120.845 120.300 -0.056 0.000 2.224 179 Y HA -0.210 4.339 4.550 -0.001 0.000 0.289 179 Y C 2.471 178.376 175.900 0.010 0.000 1.146 179 Y CA 1.853 59.940 58.100 -0.023 0.000 1.182 179 Y CB -0.908 37.527 38.460 -0.041 0.000 0.983 179 Y HN 0.445 nan 8.280 nan 0.000 0.524 180 E N -0.791 119.526 120.200 0.195 0.000 2.051 180 E HA -0.286 4.063 4.350 -0.001 0.000 0.192 180 E C 2.064 178.759 176.600 0.157 0.000 0.991 180 E CA 1.262 57.749 56.400 0.145 0.000 0.799 180 E CB -0.455 29.328 29.700 0.138 0.000 0.748 180 E HN 0.499 nan 8.360 nan 0.000 0.449 181 Y N 0.926 121.279 120.300 0.089 0.000 2.097 181 Y HA -0.190 4.359 4.550 -0.001 0.000 0.282 181 Y C 2.171 178.080 175.900 0.015 0.000 1.152 181 Y CA 2.065 60.245 58.100 0.133 0.000 1.136 181 Y CB -0.253 38.395 38.460 0.313 0.000 0.975 181 Y HN 0.035 nan 8.280 nan 0.000 0.498 182 M N -0.436 119.199 119.600 0.058 0.000 2.632 182 M HA -0.082 4.397 4.480 -0.001 0.000 0.256 182 M C 1.834 177.948 176.300 -0.311 0.000 1.080 182 M CA 1.096 56.287 55.300 -0.182 0.000 1.084 182 M CB -0.150 32.479 32.600 0.048 0.000 1.439 182 M HN 0.427 nan 8.290 nan 0.000 0.509 183 A N -0.506 122.202 122.820 -0.187 0.000 2.251 183 A HA -0.007 4.312 4.320 -0.001 0.000 0.209 183 A C 1.791 179.223 177.584 -0.253 0.000 1.187 183 A CA 0.297 52.229 52.037 -0.175 0.000 0.823 183 A CB -0.248 18.715 19.000 -0.061 0.000 0.846 183 A HN 0.499 nan 8.150 nan 0.000 0.486 184 Q N -0.545 119.013 119.800 -0.403 0.000 2.297 184 Q HA 0.005 4.344 4.340 -0.001 0.000 0.204 184 Q C 2.260 177.995 176.000 -0.442 0.000 0.962 184 Q CA 0.850 56.444 55.803 -0.348 0.000 0.879 184 Q CB -0.221 28.354 28.738 -0.272 0.000 0.947 184 Q HN 0.698 nan 8.270 nan 0.000 0.462 185 A N 0.603 122.978 122.820 -0.743 0.000 1.858 185 A HA -0.185 4.135 4.320 -0.001 0.000 0.216 185 A C 2.235 179.721 177.584 -0.163 0.000 1.190 185 A CA 1.298 53.092 52.037 -0.405 0.000 0.617 185 A CB -0.890 17.876 19.000 -0.390 0.000 0.827 185 A HN 0.535 nan 8.150 nan 0.000 0.443 186 C N -0.866 118.331 119.300 -0.170 0.000 2.422 186 C HA 0.270 4.729 4.460 -0.001 0.000 0.286 186 C C 2.189 177.136 174.990 -0.072 0.000 1.412 186 C CA 0.528 59.488 59.018 -0.096 0.000 1.786 186 C CB -1.490 26.193 27.740 -0.095 0.000 1.835 186 C HN 0.653 nan 8.230 nan 0.000 0.533 187 A N -0.393 122.374 122.820 -0.089 0.000 2.631 187 A HA 0.590 4.909 4.320 -0.001 0.000 0.294 187 A C 0.888 178.448 177.584 -0.039 0.000 1.156 187 A CA 0.627 52.629 52.037 -0.059 0.000 0.963 187 A CB -0.169 18.793 19.000 -0.064 0.000 1.202 187 A HN 0.824 nan 8.150 nan 0.000 0.523 188 G N -1.635 107.151 108.800 -0.024 0.000 3.583 188 G HA2 0.384 4.343 3.960 -0.001 0.000 0.233 188 G HA3 0.384 4.343 3.960 -0.001 0.000 0.233 188 G C -0.172 174.774 174.900 0.075 0.000 3.737 188 G CA 0.462 45.575 45.100 0.022 0.000 0.625 188 G HN 0.892 nan 8.290 nan 0.000 0.309 189 N N 0.529 119.255 118.700 0.043 0.000 2.299 189 N HA 0.593 5.332 4.740 -0.001 0.000 0.246 189 N C 0.563 176.091 175.510 0.031 0.000 1.254 189 N CA 0.561 53.646 53.050 0.058 0.000 0.879 189 N CB 0.463 38.980 38.487 0.049 0.000 1.214 189 N HN 0.949 nan 8.380 nan 0.000 0.510 190 R N 0.000 120.513 120.500 0.022 0.000 2.786 190 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 190 R CA 0.000 56.108 56.100 0.013 0.000 0.921 190 R CB 0.000 30.304 30.300 0.006 0.000 0.687 190 R HN 0.000 nan 8.270 nan 0.000 0.535