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 1sy6_1_A DATA FIRST_RESID 0 DATA SEQUENCE MQSIKGNHLV KVYDYQEDGS VLLTcDAEAK NITWFKDGKM IGFLTEDKKK DATA SEQUENCE WNLGSNAKDP RGMYQcKGSQ NKSKPLQVYY RMXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXQT PYKVSISGTT VILTcPQYPG SEILWQHNDK DATA SEQUENCE NIGGDEDDKN IGSDEDHLSL KEFSELEQSG YYVcYPRGSK PEDANFYLYL DATA SEQUENCE RARV 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 175.922 176.300 -0.630 0.000 1.140 0 M CA 0.000 54.816 55.300 -0.807 0.000 0.988 0 M CB 0.000 32.224 32.600 -0.627 0.000 1.302 1 Q N 1.006 120.587 119.800 -0.366 0.000 2.172 1 Q HA 0.152 4.492 4.340 0.000 0.000 0.200 1 Q C 0.951 176.885 176.000 -0.109 0.000 0.964 1 Q CA 1.479 57.159 55.803 -0.205 0.000 0.855 1 Q CB 0.106 28.766 28.738 -0.130 0.000 0.918 1 Q HN 0.393 nan 8.270 nan 0.000 0.444 2 S N 0.587 116.233 115.700 -0.090 0.000 2.610 2 S HA 0.342 4.812 4.470 0.000 0.000 0.273 2 S C 0.884 175.524 174.600 0.067 0.000 1.274 2 S CA -0.806 57.389 58.200 -0.009 0.000 1.023 2 S CB 0.868 64.063 63.200 -0.009 0.000 0.962 2 S HN 0.450 nan 8.310 nan 0.000 0.523 3 I N 1.076 121.697 120.570 0.085 0.000 3.968 3 I HA 0.316 4.486 4.170 0.000 0.000 0.328 3 I C 0.675 176.871 176.117 0.132 0.000 1.290 3 I CA -0.642 60.736 61.300 0.129 0.000 1.163 3 I CB -0.256 37.800 38.000 0.092 0.000 1.024 3 I HN 0.518 nan 8.210 nan 0.000 0.413 4 K N 2.057 122.521 120.400 0.106 0.000 2.414 4 K HA 0.343 4.663 4.320 0.000 0.000 0.272 4 K C 0.903 177.595 176.600 0.154 0.000 0.993 4 K CA 0.541 56.883 56.287 0.091 0.000 0.964 4 K CB 0.360 32.895 32.500 0.057 0.000 0.925 4 K HN 0.338 nan 8.250 nan 0.000 0.487 5 G N 1.581 110.435 108.800 0.091 0.000 2.141 5 G HA2 -0.357 3.603 3.960 0.000 0.000 0.231 5 G HA3 -0.357 3.603 3.960 0.000 0.000 0.231 5 G C 0.273 175.128 174.900 -0.076 0.000 0.984 5 G CA 0.157 45.305 45.100 0.081 0.000 0.660 5 G HN 1.120 nan 8.290 nan 0.000 0.525 6 N N -1.135 117.528 118.700 -0.062 0.000 2.818 6 N HA -0.205 4.535 4.740 0.000 0.000 0.250 6 N C -0.031 175.346 175.510 -0.221 0.000 1.108 6 N CA 0.876 53.844 53.050 -0.138 0.000 0.745 6 N CB -1.033 37.349 38.487 -0.174 0.000 1.104 6 N HN 0.736 nan 8.380 nan 0.000 0.557 7 H N 0.768 119.812 119.070 -0.042 0.000 2.745 7 H HA 0.222 4.778 4.556 0.000 0.000 0.235 7 H C 1.326 176.684 175.328 0.050 0.000 1.815 7 H CA -0.251 55.773 56.048 -0.040 0.000 1.321 7 H CB 0.242 29.926 29.762 -0.130 0.000 1.716 7 H HN 0.257 nan 8.280 nan 0.000 0.546 8 L N 0.366 121.643 121.223 0.090 0.000 2.313 8 L HA 0.029 4.369 4.340 0.000 0.000 0.214 8 L C 0.265 177.219 176.870 0.139 0.000 1.119 8 L CA 0.286 55.176 54.840 0.083 0.000 0.809 8 L CB 0.108 42.168 42.059 0.002 0.000 0.933 8 L HN 0.240 nan 8.230 nan 0.000 0.449 9 V N 1.712 121.745 119.914 0.198 0.000 2.461 9 V HA 0.257 4.377 4.120 0.000 0.000 0.275 9 V C 0.105 176.421 176.094 0.370 0.000 1.047 9 V CA -0.275 62.210 62.300 0.308 0.000 0.955 9 V CB 1.093 33.140 31.823 0.373 0.000 0.988 9 V HN 0.111 nan 8.190 nan 0.000 0.471 10 K N 3.323 123.940 120.400 0.362 0.000 2.443 10 K HA 0.634 4.954 4.320 0.000 0.000 0.251 10 K C -1.064 175.711 176.600 0.291 0.000 0.972 10 K CA -0.835 55.683 56.287 0.384 0.000 0.833 10 K CB 2.553 35.236 32.500 0.306 0.000 1.317 10 K HN 0.309 nan 8.250 nan 0.000 0.441 11 V N 2.005 122.051 119.914 0.219 0.000 2.465 11 V HA 0.113 4.233 4.120 0.000 0.000 0.279 11 V C -0.440 175.724 176.094 0.117 0.000 1.045 11 V CA -0.729 61.548 62.300 -0.039 0.000 0.938 11 V CB 0.554 31.978 31.823 -0.666 0.000 0.986 11 V HN 0.572 nan 8.190 nan 0.000 0.467 12 Y N 3.445 123.744 120.300 -0.001 0.000 2.584 12 Y HA 0.206 4.756 4.550 0.000 0.000 0.351 12 Y C 0.457 176.380 175.900 0.038 0.000 1.030 12 Y CA -0.692 57.429 58.100 0.034 0.000 1.332 12 Y CB 0.380 38.847 38.460 0.012 0.000 1.148 12 Y HN 0.717 nan 8.280 nan 0.000 0.528 13 D N 5.873 126.122 120.400 -0.253 0.000 2.631 13 D HA 0.236 4.876 4.640 0.000 0.000 0.227 13 D C -0.557 175.522 176.300 -0.369 0.000 1.146 13 D CA 1.054 54.941 54.000 -0.189 0.000 1.009 13 D CB -0.551 40.235 40.800 -0.024 0.000 1.057 13 D HN 0.606 nan 8.370 nan 0.000 0.509 14 Y N 0.474 120.492 120.300 -0.471 0.000 3.270 14 Y HA 0.228 4.778 4.550 0.000 0.000 0.211 14 Y C -0.447 175.405 175.900 -0.081 0.000 0.778 14 Y CA -1.077 56.811 58.100 -0.353 0.000 1.127 14 Y CB -0.614 37.509 38.460 -0.562 0.000 1.229 14 Y HN 0.045 nan 8.280 nan 0.000 0.632 15 Q N 1.522 121.328 119.800 0.011 0.000 2.256 15 Q HA 0.288 4.628 4.340 0.000 0.000 0.257 15 Q C 0.891 176.921 176.000 0.049 0.000 0.936 15 Q CA 0.287 56.142 55.803 0.087 0.000 0.903 15 Q CB 2.206 31.000 28.738 0.093 0.000 1.263 15 Q HN 0.963 nan 8.270 nan 0.000 0.440 16 E N 0.583 120.812 120.200 0.049 0.000 2.122 16 E HA -0.090 4.260 4.350 0.000 0.000 0.190 16 E C -0.490 176.123 176.600 0.022 0.000 0.977 16 E CA 0.789 57.207 56.400 0.030 0.000 0.820 16 E CB 0.152 29.868 29.700 0.026 0.000 0.770 16 E HN 0.558 nan 8.360 nan 0.000 0.462 17 D N -0.149 120.262 120.400 0.019 0.000 2.272 17 D HA 0.290 4.930 4.640 0.000 0.000 0.247 17 D C 0.571 176.878 176.300 0.013 0.000 0.990 17 D CA -0.798 53.207 54.000 0.008 0.000 0.931 17 D CB 1.313 42.109 40.800 -0.007 0.000 1.195 17 D HN 0.047 nan 8.370 nan 0.000 0.477 18 G N -0.002 108.804 108.800 0.011 0.000 3.324 18 G HA2 0.134 4.095 3.960 0.000 0.000 0.232 18 G HA3 0.134 4.095 3.960 0.000 0.000 0.232 18 G C 0.177 175.070 174.900 -0.012 0.000 1.213 18 G CA -0.222 44.890 45.100 0.019 0.000 1.637 18 G HN 0.378 nan 8.290 nan 0.000 0.572 19 S N -0.721 114.963 115.700 -0.026 0.000 2.541 19 S HA 0.500 4.970 4.470 0.000 0.000 0.283 19 S C -0.016 174.537 174.600 -0.079 0.000 1.196 19 S CA -0.546 57.608 58.200 -0.076 0.000 1.062 19 S CB 1.430 64.579 63.200 -0.086 0.000 1.009 19 S HN 0.032 nan 8.310 nan 0.000 0.502 20 V N 6.441 126.255 119.914 -0.167 0.000 2.333 20 V HA 0.405 4.525 4.120 0.000 0.000 0.274 20 V C -0.300 175.684 176.094 -0.184 0.000 1.028 20 V CA -0.459 61.730 62.300 -0.186 0.000 0.851 20 V CB 0.584 32.163 31.823 -0.407 0.000 1.000 20 V HN 0.707 nan 8.190 nan 0.000 0.456 21 L N 6.188 127.359 121.223 -0.087 0.000 2.317 21 L HA 0.622 4.962 4.340 0.000 0.000 0.281 21 L C -0.482 176.350 176.870 -0.062 0.000 1.024 21 L CA -0.503 54.272 54.840 -0.109 0.000 0.810 21 L CB 1.717 43.736 42.059 -0.068 0.000 1.240 21 L HN 0.396 nan 8.230 nan 0.000 0.427 22 L N 2.246 123.386 121.223 -0.138 0.000 2.331 22 L HA 0.635 4.975 4.340 0.000 0.000 0.275 22 L C 0.266 177.202 176.870 0.110 0.000 1.022 22 L CA -0.494 54.317 54.840 -0.048 0.000 0.812 22 L CB 2.098 44.020 42.059 -0.229 0.000 1.257 22 L HN 0.655 nan 8.230 nan 0.000 0.435 23 T N -1.572 113.179 114.554 0.329 0.000 2.912 23 T HA 0.469 4.819 4.350 0.000 0.000 0.288 23 T C -0.775 174.228 174.700 0.506 0.000 1.030 23 T CA -0.736 61.599 62.100 0.391 0.000 1.020 23 T CB 1.830 70.857 68.868 0.264 0.000 1.056 23 T HN 0.626 nan 8.240 nan 0.000 0.480 24 c N 2.871 121.697 118.600 0.377 0.000 2.322 24 c HA 0.511 5.081 4.570 0.000 0.000 0.324 24 c C -0.166 173.971 174.090 0.077 0.000 1.249 24 c CA -0.603 55.799 56.329 0.121 0.000 1.453 24 c CB -0.145 42.275 42.510 -0.151 0.000 2.145 24 c HN 1.013 nan 8.230 nan 0.000 0.466 25 D N 4.335 124.773 120.400 0.062 0.000 2.563 25 D HA 0.502 5.142 4.640 0.000 0.000 0.222 25 D C -0.016 176.292 176.300 0.012 0.000 1.145 25 D CA 0.382 54.412 54.000 0.050 0.000 1.001 25 D CB 0.613 41.453 40.800 0.068 0.000 1.049 25 D HN 0.824 nan 8.370 nan 0.000 0.515 26 A N 2.234 125.050 122.820 -0.006 0.000 2.527 26 A HA 0.504 4.824 4.320 0.000 0.000 0.293 26 A C -0.414 177.161 177.584 -0.014 0.000 1.117 26 A CA -0.769 51.254 52.037 -0.023 0.000 0.723 26 A CB 0.947 19.912 19.000 -0.059 0.000 1.313 26 A HN 0.202 nan 8.150 nan 0.000 0.411 27 E N 1.332 121.524 120.200 -0.014 0.000 2.752 27 E HA 0.282 4.632 4.350 0.000 0.000 0.241 27 E C 0.529 177.123 176.600 -0.011 0.000 1.016 27 E CA 0.951 57.346 56.400 -0.008 0.000 0.952 27 E CB -0.045 29.650 29.700 -0.007 0.000 0.921 27 E HN 0.833 nan 8.360 nan 0.000 0.515 28 A N 4.741 127.558 122.820 -0.004 0.000 2.515 28 A HA -0.042 4.278 4.320 0.000 0.000 0.276 28 A C 0.700 178.278 177.584 -0.011 0.000 1.104 28 A CA 0.552 52.585 52.037 -0.006 0.000 0.822 28 A CB -0.075 18.927 19.000 0.002 0.000 1.016 28 A HN 0.464 nan 8.150 nan 0.000 0.530 29 K N 1.414 121.800 120.400 -0.023 0.000 2.889 29 K HA 0.145 4.465 4.320 0.000 0.000 0.271 29 K C -0.841 175.722 176.600 -0.061 0.000 2.413 29 K CA 0.111 56.383 56.287 -0.026 0.000 1.326 29 K CB 0.118 32.611 32.500 -0.011 0.000 2.681 29 K HN 0.590 nan 8.250 nan 0.000 0.360 30 N N 1.151 119.800 118.700 -0.084 0.000 2.519 30 N HA 0.360 5.100 4.740 0.000 0.000 0.286 30 N C -1.251 174.134 175.510 -0.209 0.000 1.079 30 N CA -0.348 52.575 53.050 -0.211 0.000 0.878 30 N CB 1.524 39.898 38.487 -0.187 0.000 1.375 30 N HN 0.131 nan 8.380 nan 0.000 0.514 31 I N 1.594 122.020 120.570 -0.239 0.000 2.342 31 I HA 0.327 4.497 4.170 0.000 0.000 0.291 31 I C 0.285 176.278 176.117 -0.207 0.000 1.010 31 I CA -0.237 60.942 61.300 -0.202 0.000 1.308 31 I CB 0.789 38.710 38.000 -0.133 0.000 1.400 31 I HN 0.347 nan 8.210 nan 0.000 0.488 32 T N 5.863 120.320 114.554 -0.162 0.000 2.770 32 T HA 0.387 4.738 4.350 0.000 0.000 0.283 32 T C -0.633 173.866 174.700 -0.336 0.000 0.988 32 T CA -0.353 61.688 62.100 -0.098 0.000 0.957 32 T CB 0.629 69.542 68.868 0.076 0.000 0.930 32 T HN 0.334 nan 8.240 nan 0.000 0.443 33 W N 2.586 123.632 121.300 -0.423 0.000 2.512 33 W HA 0.700 5.360 4.660 0.000 0.000 0.335 33 W C -0.747 175.343 176.519 -0.715 0.000 1.088 33 W CA -0.809 56.263 57.345 -0.454 0.000 1.236 33 W CB 0.937 29.946 29.460 -0.752 0.000 1.307 33 W HN 0.493 nan 8.180 nan 0.000 0.567 34 F N 1.469 121.455 119.950 0.060 0.000 2.588 34 F HA 0.500 5.027 4.527 0.000 0.000 0.314 34 F C -0.259 175.520 175.800 -0.034 0.000 1.069 34 F CA -1.660 56.331 58.000 -0.015 0.000 0.931 34 F CB 2.024 41.002 39.000 -0.037 0.000 1.260 34 F HN 0.049 nan 8.300 nan 0.000 0.465 35 K N 1.392 121.819 120.400 0.044 0.000 2.541 35 K HA 0.293 4.613 4.320 0.000 0.000 0.250 35 K C -1.226 175.287 176.600 -0.145 0.000 0.950 35 K CA -0.446 55.704 56.287 -0.229 0.000 0.805 35 K CB 1.031 33.354 32.500 -0.294 0.000 1.166 35 K HN 0.686 nan 8.250 nan 0.000 0.430 36 D N 3.575 123.865 120.400 -0.184 0.000 2.708 36 D HA -0.217 4.423 4.640 0.000 0.000 0.236 36 D C 0.740 177.012 176.300 -0.046 0.000 1.146 36 D CA 1.957 55.890 54.000 -0.111 0.000 0.662 36 D CB -1.059 39.681 40.800 -0.101 0.000 1.059 36 D HN 1.104 nan 8.370 nan 0.000 0.428 37 G N -0.384 108.408 108.800 -0.013 0.000 2.336 37 G HA2 -0.359 3.601 3.960 0.000 0.000 0.233 37 G HA3 -0.359 3.601 3.960 0.000 0.000 0.233 37 G C 0.299 175.278 174.900 0.131 0.000 1.053 37 G CA 0.701 45.814 45.100 0.021 0.000 0.625 37 G HN 0.711 nan 8.290 nan 0.000 0.511 38 K N 0.834 121.299 120.400 0.109 0.000 2.143 38 K HA 0.729 5.049 4.320 0.000 0.000 0.272 38 K C 0.433 177.091 176.600 0.097 0.000 1.001 38 K CA -0.937 55.419 56.287 0.116 0.000 0.915 38 K CB 1.681 34.206 32.500 0.041 0.000 1.047 38 K HN 0.248 nan 8.250 nan 0.000 0.458 39 M N 4.634 124.236 119.600 0.003 0.000 2.238 39 M HA 0.060 4.540 4.480 0.000 0.000 0.350 39 M C 0.368 176.550 176.300 -0.196 0.000 1.321 39 M CA 0.157 55.267 55.300 -0.316 0.000 1.097 39 M CB 0.321 32.730 32.600 -0.318 0.000 1.713 39 M HN 0.914 nan 8.290 nan 0.000 0.455 40 I N 1.291 121.698 120.570 -0.271 0.000 4.240 40 I HA 0.608 4.778 4.170 0.000 0.000 0.331 40 I C 0.319 176.339 176.117 -0.162 0.000 1.381 40 I CA -0.269 60.938 61.300 -0.156 0.000 1.136 40 I CB 0.480 38.392 38.000 -0.146 0.000 1.137 40 I HN 0.677 nan 8.210 nan 0.000 0.411 41 G N 1.240 109.899 108.800 -0.234 0.000 2.519 41 G HA2 0.461 4.421 3.960 0.000 0.000 0.292 41 G HA3 0.461 4.421 3.960 0.000 0.000 0.292 41 G C -2.308 172.664 174.900 0.120 0.000 1.507 41 G CA -0.491 44.617 45.100 0.012 0.000 0.806 41 G HN 0.054 nan 8.290 nan 0.000 0.523 42 F N 1.746 121.744 119.950 0.080 0.000 2.612 42 F HA 0.634 5.161 4.527 0.000 0.000 0.332 42 F C -1.012 174.865 175.800 0.129 0.000 1.167 42 F CA -1.115 56.917 58.000 0.054 0.000 0.970 42 F CB 1.331 40.334 39.000 0.005 0.000 1.234 42 F HN 0.360 nan 8.300 nan 0.000 0.453 43 L N 6.106 127.144 121.223 -0.309 0.000 2.262 43 L HA 0.379 4.719 4.340 0.000 0.000 0.288 43 L C -0.061 176.515 176.870 -0.490 0.000 1.035 43 L CA -0.469 54.239 54.840 -0.221 0.000 0.820 43 L CB 1.288 43.373 42.059 0.044 0.000 1.204 43 L HN 0.544 nan 8.230 nan 0.000 0.424 44 T N 3.700 118.032 114.554 -0.370 0.000 2.875 44 T HA 0.250 4.600 4.350 0.000 0.000 0.307 44 T C 0.189 174.823 174.700 -0.110 0.000 1.013 44 T CA -0.308 61.635 62.100 -0.262 0.000 0.970 44 T CB 0.079 68.921 68.868 -0.044 0.000 0.986 44 T HN 0.684 nan 8.240 nan 0.000 0.536 45 E N 2.264 122.402 120.200 -0.104 0.000 3.611 45 E HA -0.306 4.044 4.350 0.000 0.000 0.238 45 E C 0.603 177.183 176.600 -0.033 0.000 1.468 45 E CA 0.769 57.139 56.400 -0.049 0.000 2.235 45 E CB -0.799 28.886 29.700 -0.024 0.000 2.090 45 E HN 0.877 nan 8.360 nan 0.000 0.483 46 D N 0.304 120.693 120.400 -0.018 0.000 4.078 46 D HA -0.289 4.351 4.640 0.000 0.000 0.196 46 D C 0.216 176.508 176.300 -0.013 0.000 0.717 46 D CA 2.283 56.274 54.000 -0.014 0.000 0.950 46 D CB -1.030 39.763 40.800 -0.013 0.000 0.423 46 D HN 0.468 nan 8.370 nan 0.000 0.373 47 K N 1.770 122.162 120.400 -0.013 0.000 2.276 47 K HA 0.255 4.575 4.320 0.000 0.000 0.259 47 K C 1.051 177.670 176.600 0.030 0.000 1.001 47 K CA 0.355 56.637 56.287 -0.008 0.000 0.927 47 K CB 0.763 33.249 32.500 -0.024 0.000 0.969 47 K HN 0.329 nan 8.250 nan 0.000 0.490 48 K N 0.694 121.129 120.400 0.058 0.000 2.598 48 K HA 0.079 4.399 4.320 0.000 0.000 0.214 48 K C -0.374 176.384 176.600 0.262 0.000 1.575 48 K CA -0.020 56.358 56.287 0.151 0.000 1.042 48 K CB 0.798 33.359 32.500 0.101 0.000 1.338 48 K HN 0.292 nan 8.250 nan 0.000 0.590 49 K N 1.101 121.563 120.400 0.103 0.000 2.185 49 K HA 0.129 4.449 4.320 0.000 0.000 0.271 49 K C -0.897 175.666 176.600 -0.062 0.000 1.013 49 K CA -0.427 55.885 56.287 0.041 0.000 0.943 49 K CB 1.059 33.480 32.500 -0.132 0.000 0.998 49 K HN 0.056 nan 8.250 nan 0.000 0.468 50 W N 4.067 125.055 121.300 -0.520 0.000 2.429 50 W HA 0.192 4.852 4.660 0.000 0.000 0.314 50 W C -0.800 175.400 176.519 -0.531 0.000 1.062 50 W CA -0.612 56.277 57.345 -0.760 0.000 1.211 50 W CB 1.182 29.642 29.460 -1.666 0.000 1.305 50 W HN 0.531 nan 8.180 nan 0.000 0.476 51 N N 5.207 123.294 118.700 -1.022 0.000 2.434 51 N HA 0.170 4.910 4.740 0.000 0.000 0.272 51 N C 0.364 175.429 175.510 -0.741 0.000 1.040 51 N CA 0.020 52.642 53.050 -0.715 0.000 0.956 51 N CB 1.218 39.370 38.487 -0.557 0.000 1.108 51 N HN 0.599 nan 8.380 nan 0.000 0.481 52 L N 2.410 123.382 121.223 -0.419 0.000 2.607 52 L HA 0.305 4.645 4.340 0.000 0.000 0.228 52 L C 1.270 178.006 176.870 -0.222 0.000 1.123 52 L CA 0.040 54.722 54.840 -0.263 0.000 0.890 52 L CB -0.490 41.411 42.059 -0.264 0.000 1.103 52 L HN 0.787 nan 8.230 nan 0.000 0.468 53 G N 0.285 108.937 108.800 -0.246 0.000 2.610 53 G HA2 -0.218 3.742 3.960 0.000 0.000 0.304 53 G HA3 -0.218 3.742 3.960 0.000 0.000 0.304 53 G C -0.195 174.601 174.900 -0.173 0.000 1.309 53 G CA -0.353 44.635 45.100 -0.185 0.000 0.906 53 G HN 0.264 nan 8.290 nan 0.000 0.521 54 S N -0.425 115.198 115.700 -0.128 0.000 2.562 54 S HA 0.341 4.811 4.470 0.000 0.000 0.281 54 S C 1.448 175.969 174.600 -0.131 0.000 1.333 54 S CA 0.664 58.802 58.200 -0.104 0.000 1.052 54 S CB 1.199 64.361 63.200 -0.063 0.000 0.884 54 S HN 1.938 nan 8.310 nan 0.000 0.506 55 N N 2.398 121.028 118.700 -0.116 0.000 2.585 55 N HA -0.063 4.677 4.740 0.000 0.000 0.188 55 N C 1.321 176.835 175.510 0.007 0.000 1.102 55 N CA 0.989 53.968 53.050 -0.118 0.000 0.920 55 N CB -0.304 38.248 38.487 0.108 0.000 0.963 55 N HN 0.722 nan 8.380 nan 0.000 0.447 56 A N 0.674 123.490 122.820 -0.006 0.000 2.066 56 A HA -0.011 4.309 4.320 0.000 0.000 0.218 56 A C 1.720 179.303 177.584 -0.002 0.000 1.157 56 A CA 0.646 52.691 52.037 0.013 0.000 0.670 56 A CB -0.162 18.840 19.000 0.004 0.000 0.804 56 A HN 0.320 nan 8.150 nan 0.000 0.453 57 K N 0.475 120.856 120.400 -0.031 0.000 2.504 57 K HA 0.068 4.388 4.320 0.000 0.000 0.199 57 K C -0.811 175.771 176.600 -0.031 0.000 1.028 57 K CA 0.126 56.395 56.287 -0.031 0.000 1.164 57 K CB 0.040 32.515 32.500 -0.041 0.000 0.877 57 K HN 0.256 nan 8.250 nan 0.000 0.508 58 D N 2.189 122.580 120.400 -0.016 0.000 2.803 58 D HA -0.113 4.527 4.640 0.000 0.000 0.233 58 D C -2.438 173.845 176.300 -0.028 0.000 1.182 58 D CA 0.529 54.531 54.000 0.004 0.000 0.726 58 D CB -0.681 40.102 40.800 -0.028 0.000 0.987 58 D HN 0.287 nan 8.370 nan 0.000 0.412 59 P HA 0.140 nan 4.420 nan 0.000 0.268 59 P C -0.029 177.323 177.300 0.086 0.000 1.204 59 P CA 0.351 63.427 63.100 -0.039 0.000 0.768 59 P CB 0.878 32.466 31.700 -0.188 0.000 0.842 60 R N 1.125 121.717 120.500 0.154 0.000 2.707 60 R HA 0.806 5.146 4.340 0.000 0.000 0.272 60 R C -0.383 176.061 176.300 0.240 0.000 1.011 60 R CA -0.751 55.465 56.100 0.193 0.000 0.893 60 R CB 2.523 32.831 30.300 0.014 0.000 1.233 60 R HN 0.798 nan 8.270 nan 0.000 0.464 61 G N 1.284 110.232 108.800 0.247 0.000 2.353 61 G HA2 0.140 4.100 3.960 0.000 0.000 0.308 61 G HA3 0.140 4.100 3.960 0.000 0.000 0.308 61 G C -1.443 173.445 174.900 -0.020 0.000 1.418 61 G CA -1.068 44.028 45.100 -0.007 0.000 0.966 61 G HN 0.207 nan 8.290 nan 0.000 0.638 62 M N 1.239 120.721 119.600 -0.197 0.000 2.111 62 M HA 0.384 4.864 4.480 0.000 0.000 0.351 62 M C -1.161 175.034 176.300 -0.174 0.000 1.214 62 M CA -0.266 54.960 55.300 -0.123 0.000 1.120 62 M CB -0.007 32.482 32.600 -0.184 0.000 1.443 62 M HN 0.443 nan 8.290 nan 0.000 0.429 63 Y N 2.355 122.733 120.300 0.131 0.000 2.360 63 Y HA 0.507 5.057 4.550 -0.000 0.000 0.337 63 Y C 0.475 176.503 175.900 0.214 0.000 1.039 63 Y CA -0.576 57.644 58.100 0.199 0.000 1.109 63 Y CB 1.372 39.987 38.460 0.258 0.000 1.201 63 Y HN 0.529 nan 8.280 nan 0.000 0.458 64 Q N 1.917 121.932 119.800 0.358 0.000 2.418 64 Q HA 0.763 5.103 4.340 0.000 0.000 0.282 64 Q C -1.226 174.836 176.000 0.103 0.000 1.044 64 Q CA -1.071 54.836 55.803 0.174 0.000 0.813 64 Q CB 2.065 30.808 28.738 0.008 0.000 1.428 64 Q HN 0.794 nan 8.270 nan 0.000 0.402 65 c N -0.509 117.977 118.600 -0.189 0.000 2.710 65 c HA 0.970 5.540 4.570 0.000 0.000 0.367 65 c C -0.882 173.080 174.090 -0.214 0.000 1.315 65 c CA -0.677 55.369 56.329 -0.471 0.000 1.764 65 c CB 1.658 43.459 42.510 -1.182 0.000 2.182 65 c HN 1.089 nan 8.230 nan 0.000 0.491 66 K N 0.096 120.382 120.400 -0.189 0.000 2.575 66 K HA 0.521 4.841 4.320 0.000 0.000 0.255 66 K C -0.048 176.512 176.600 -0.067 0.000 0.953 66 K CA 0.180 56.427 56.287 -0.066 0.000 0.840 66 K CB 1.514 34.061 32.500 0.079 0.000 1.303 66 K HN 1.120 nan 8.250 nan 0.000 0.438 67 G N 0.755 109.518 108.800 -0.062 0.000 3.434 67 G HA2 0.068 4.028 3.960 0.000 0.000 0.192 67 G HA3 0.068 4.028 3.960 0.000 0.000 0.192 67 G C 0.713 175.612 174.900 -0.001 0.000 1.704 67 G CA 0.338 45.413 45.100 -0.042 0.000 0.936 67 G HN 0.626 nan 8.290 nan 0.000 0.623 68 S N -0.721 114.978 115.700 -0.003 0.000 2.496 68 S HA 0.128 4.598 4.470 0.000 0.000 0.224 68 S C 1.357 175.958 174.600 0.002 0.000 0.996 68 S CA 0.496 58.702 58.200 0.010 0.000 0.927 68 S CB -0.005 63.199 63.200 0.007 0.000 0.774 68 S HN 0.375 nan 8.310 nan 0.000 0.524 69 Q N 1.929 121.722 119.800 -0.012 0.000 2.963 69 Q HA 0.420 4.760 4.340 0.000 0.000 0.196 69 Q C -0.082 175.899 176.000 -0.031 0.000 1.137 69 Q CA -0.350 55.441 55.803 -0.021 0.000 0.567 69 Q CB -0.392 28.329 28.738 -0.028 0.000 4.889 69 Q HN 0.445 nan 8.270 nan 0.000 0.337 70 N N 0.146 118.817 118.700 -0.049 0.000 2.434 70 N HA 0.150 4.890 4.740 0.000 0.000 0.266 70 N C -0.493 174.957 175.510 -0.101 0.000 1.223 70 N CA -0.471 52.536 53.050 -0.072 0.000 0.972 70 N CB 0.800 39.243 38.487 -0.074 0.000 1.207 70 N HN 0.089 nan 8.380 nan 0.000 0.525 71 K N 0.533 120.842 120.400 -0.152 0.000 2.380 71 K HA 0.036 4.356 4.320 0.000 0.000 0.267 71 K C 0.227 176.730 176.600 -0.162 0.000 0.990 71 K CA -0.165 55.995 56.287 -0.211 0.000 0.946 71 K CB 0.485 32.779 32.500 -0.344 0.000 0.937 71 K HN 0.563 nan 8.250 nan 0.000 0.491 72 S N 1.673 117.282 115.700 -0.153 0.000 2.669 72 S HA 0.222 4.692 4.470 0.000 0.000 0.270 72 S C -0.031 174.496 174.600 -0.122 0.000 1.225 72 S CA -0.809 57.317 58.200 -0.123 0.000 0.991 72 S CB 0.952 64.095 63.200 -0.095 0.000 0.987 72 S HN 0.396 nan 8.310 nan 0.000 0.552 73 K N 1.169 121.482 120.400 -0.145 0.000 2.219 73 K HA 0.329 4.649 4.320 0.000 0.000 0.258 73 K C -2.437 174.159 176.600 -0.007 0.000 1.008 73 K CA -1.471 54.741 56.287 -0.125 0.000 0.928 73 K CB -0.089 32.219 32.500 -0.321 0.000 0.983 73 K HN 0.441 nan 8.250 nan 0.000 0.484 74 P HA 0.095 nan 4.420 nan 0.000 0.276 74 P C -1.323 176.129 177.300 0.254 0.000 1.261 74 P CA -0.487 62.672 63.100 0.099 0.000 0.800 74 P CB 0.505 32.166 31.700 -0.065 0.000 1.066 75 L N 1.020 122.433 121.223 0.316 0.000 2.372 75 L HA 0.343 4.684 4.340 0.000 0.000 0.273 75 L C -0.510 176.616 176.870 0.427 0.000 0.989 75 L CA -0.398 54.712 54.840 0.450 0.000 0.841 75 L CB 1.136 43.483 42.059 0.479 0.000 1.225 75 L HN 0.241 nan 8.230 nan 0.000 0.414 76 Q N 3.847 123.908 119.800 0.435 0.000 2.307 76 Q HA 0.409 4.749 4.340 0.000 0.000 0.261 76 Q C -1.245 175.037 176.000 0.470 0.000 1.051 76 Q CA -0.334 55.698 55.803 0.382 0.000 0.911 76 Q CB 0.917 29.897 28.738 0.403 0.000 1.227 76 Q HN 0.642 nan 8.270 nan 0.000 0.418 77 V N 5.449 125.661 119.914 0.497 0.000 2.439 77 V HA 0.244 4.364 4.120 0.000 0.000 0.282 77 V C -0.910 175.500 176.094 0.526 0.000 1.039 77 V CA -0.447 62.169 62.300 0.527 0.000 0.913 77 V CB 0.974 33.078 31.823 0.469 0.000 0.983 77 V HN 0.706 nan 8.190 nan 0.000 0.460 78 Y N 5.276 125.798 120.300 0.371 0.000 2.344 78 Y HA 0.547 5.097 4.550 0.000 0.000 0.328 78 Y C -1.252 174.775 175.900 0.213 0.000 1.067 78 Y CA -0.666 57.588 58.100 0.257 0.000 1.247 78 Y CB 0.966 39.507 38.460 0.135 0.000 1.113 78 Y HN 0.577 nan 8.280 nan 0.000 0.465 79 Y N 4.379 124.633 120.300 -0.076 0.000 2.387 79 Y HA 0.655 5.205 4.550 0.000 0.000 0.336 79 Y C 0.120 175.930 175.900 -0.150 0.000 1.067 79 Y CA -0.946 57.143 58.100 -0.017 0.000 1.114 79 Y CB 1.668 40.139 38.460 0.019 0.000 1.208 79 Y HN 0.466 nan 8.280 nan 0.000 0.458 80 R N 4.308 124.856 120.500 0.079 0.000 2.984 80 R HA 0.299 4.639 4.340 0.000 0.000 0.252 80 R C -1.407 174.930 176.300 0.062 0.000 1.842 80 R CA -0.275 55.846 56.100 0.035 0.000 1.389 80 R CB 0.350 30.683 30.300 0.053 0.000 1.454 80 R HN 0.656 nan 8.270 nan 0.000 0.578 119 T N 6.258 120.872 114.554 0.099 0.000 2.822 119 T HA 0.148 4.498 4.350 0.000 0.000 0.288 119 T C -2.171 172.656 174.700 0.211 0.000 0.991 119 T CA -0.044 62.120 62.100 0.106 0.000 1.176 119 T CB -0.003 68.905 68.868 0.066 0.000 0.951 119 T HN 0.349 nan 8.240 nan 0.000 0.526 120 P HA 0.321 nan 4.420 nan 0.000 0.283 120 P C -0.780 176.671 177.300 0.251 0.000 1.278 120 P CA -0.945 62.318 63.100 0.272 0.000 0.834 120 P CB 0.769 32.556 31.700 0.146 0.000 1.150 121 Y N 0.017 120.533 120.300 0.360 0.000 2.610 121 Y HA 0.075 4.625 4.550 -0.000 0.000 0.332 121 Y C 1.467 177.446 175.900 0.132 0.000 1.201 121 Y CA 0.751 59.001 58.100 0.249 0.000 1.465 121 Y CB 0.269 38.893 38.460 0.274 0.000 1.283 121 Y HN 0.073 nan 8.280 nan 0.000 0.563 122 K N 2.571 123.111 120.400 0.233 0.000 2.183 122 K HA 0.552 4.872 4.320 0.000 0.000 0.274 122 K C -1.224 175.375 176.600 -0.002 0.000 1.009 122 K CA -0.667 55.685 56.287 0.109 0.000 0.888 122 K CB 1.418 33.983 32.500 0.109 0.000 1.078 122 K HN 0.307 nan 8.250 nan 0.000 0.459 123 V N 1.737 121.548 119.914 -0.172 0.000 2.495 123 V HA 0.336 4.456 4.120 0.000 0.000 0.298 123 V C -0.505 175.453 176.094 -0.227 0.000 1.031 123 V CA -0.682 61.393 62.300 -0.375 0.000 0.871 123 V CB 1.668 32.869 31.823 -1.037 0.000 0.988 123 V HN 0.779 nan 8.190 nan 0.000 0.432 124 S N 5.437 121.022 115.700 -0.192 0.000 2.557 124 S HA 0.771 5.241 4.470 0.000 0.000 0.291 124 S C -1.154 173.359 174.600 -0.144 0.000 1.116 124 S CA -0.591 57.538 58.200 -0.118 0.000 0.992 124 S CB 0.944 64.091 63.200 -0.089 0.000 1.028 124 S HN 0.474 nan 8.310 nan 0.000 0.484 125 I N 3.571 124.083 120.570 -0.097 0.000 2.406 125 I HA 0.487 4.657 4.170 0.000 0.000 0.290 125 I C -0.097 175.979 176.117 -0.069 0.000 0.999 125 I CA -0.521 60.714 61.300 -0.108 0.000 1.124 125 I CB 1.366 39.313 38.000 -0.088 0.000 1.289 125 I HN 0.645 nan 8.210 nan 0.000 0.441 126 S N 4.297 119.955 115.700 -0.070 0.000 2.746 126 S HA 0.644 5.114 4.470 0.000 0.000 0.273 126 S C 0.467 175.045 174.600 -0.037 0.000 1.172 126 S CA 0.362 58.534 58.200 -0.047 0.000 1.116 126 S CB 0.552 63.723 63.200 -0.049 0.000 1.057 126 S HN 1.197 nan 8.310 nan 0.000 0.483 127 G N 3.887 112.672 108.800 -0.025 0.000 2.675 127 G HA2 -0.327 3.633 3.960 0.000 0.000 0.312 127 G HA3 -0.327 3.633 3.960 0.000 0.000 0.312 127 G C 0.871 175.765 174.900 -0.011 0.000 1.186 127 G CA 0.919 46.010 45.100 -0.014 0.000 0.965 127 G HN 1.375 nan 8.290 nan 0.000 0.548 128 T N 0.705 115.257 114.554 -0.004 0.000 3.132 128 T HA 0.510 4.860 4.350 0.000 0.000 0.274 128 T C 0.393 175.106 174.700 0.021 0.000 1.011 128 T CA 1.405 63.516 62.100 0.019 0.000 0.899 128 T CB -0.117 68.770 68.868 0.032 0.000 1.089 128 T HN 0.661 nan 8.240 nan 0.000 0.543 129 T N 1.857 116.398 114.554 -0.023 0.000 2.771 129 T HA 0.604 4.954 4.350 0.000 0.000 0.281 129 T C -0.670 173.960 174.700 -0.117 0.000 0.982 129 T CA -0.378 61.696 62.100 -0.043 0.000 0.978 129 T CB 1.617 70.457 68.868 -0.046 0.000 0.930 129 T HN 0.021 nan 8.240 nan 0.000 0.447 130 V N 5.449 125.265 119.914 -0.165 0.000 2.384 130 V HA 0.498 4.618 4.120 0.000 0.000 0.287 130 V C -0.155 175.781 176.094 -0.262 0.000 1.020 130 V CA -0.751 61.361 62.300 -0.314 0.000 0.850 130 V CB 1.226 32.659 31.823 -0.651 0.000 0.987 130 V HN 0.784 nan 8.190 nan 0.000 0.436 131 I N 6.002 126.426 120.570 -0.244 0.000 2.404 131 I HA 0.491 4.661 4.170 0.000 0.000 0.293 131 I C -0.617 175.372 176.117 -0.214 0.000 0.992 131 I CA -0.452 60.725 61.300 -0.205 0.000 1.149 131 I CB 1.723 39.639 38.000 -0.140 0.000 1.315 131 I HN 0.334 nan 8.210 nan 0.000 0.446 132 L N 5.433 126.514 121.223 -0.236 0.000 2.334 132 L HA 0.587 4.927 4.340 0.000 0.000 0.276 132 L C -0.405 176.536 176.870 0.118 0.000 1.014 132 L CA -0.497 54.254 54.840 -0.149 0.000 0.815 132 L CB 2.066 43.898 42.059 -0.379 0.000 1.268 132 L HN 0.509 nan 8.230 nan 0.000 0.428 133 T N 0.907 115.648 114.554 0.311 0.000 2.809 133 T HA 0.158 4.508 4.350 0.000 0.000 0.284 133 T C -0.454 174.484 174.700 0.396 0.000 0.992 133 T CA -0.334 61.991 62.100 0.374 0.000 0.957 133 T CB 1.382 70.445 68.868 0.325 0.000 0.942 133 T HN 0.611 nan 8.240 nan 0.000 0.439 134 c N 5.873 124.678 118.600 0.340 0.000 2.648 134 c HA 0.215 4.785 4.570 0.000 0.000 0.419 134 c C -0.753 173.255 174.090 -0.136 0.000 1.352 134 c CA -1.422 54.917 56.329 0.016 0.000 1.816 134 c CB 0.050 42.454 42.510 -0.176 0.000 2.598 134 c HN 0.715 nan 8.230 nan 0.000 0.598 135 P HA -0.058 nan 4.420 nan 0.000 0.216 135 P C -0.293 176.913 177.300 -0.157 0.000 1.153 135 P CA 1.477 64.444 63.100 -0.221 0.000 0.848 135 P CB 0.055 31.562 31.700 -0.321 0.000 0.787 136 Q N -0.880 118.796 119.800 -0.206 0.000 2.425 136 Q HA 0.344 4.684 4.340 0.000 0.000 0.254 136 Q C -0.707 175.208 176.000 -0.141 0.000 1.032 136 Q CA -0.328 55.387 55.803 -0.146 0.000 0.798 136 Q CB 0.467 29.115 28.738 -0.149 0.000 1.210 136 Q HN 0.311 nan 8.270 nan 0.000 0.491 137 Y N 1.600 121.836 120.300 -0.106 0.000 2.638 137 Y HA 0.381 4.931 4.550 0.000 0.000 0.367 137 Y C -1.741 174.117 175.900 -0.071 0.000 1.001 137 Y CA -2.251 55.788 58.100 -0.101 0.000 1.133 137 Y CB 0.495 nan 38.460 nan 0.000 1.199 137 Y HN 0.470 nan 8.280 nan 0.000 0.642 138 P HA 0.181 nan 4.420 nan 0.000 0.261 138 P C 1.456 178.733 177.300 -0.039 0.000 1.297 138 P CA 2.104 65.177 63.100 -0.046 0.000 0.757 138 P CB -0.146 31.526 31.700 -0.046 0.000 1.149 139 G N -1.311 107.463 108.800 -0.044 0.000 2.176 139 G HA2 -0.256 3.704 3.960 0.000 0.000 0.253 139 G HA3 -0.256 3.704 3.960 0.000 0.000 0.253 139 G C 0.445 175.323 174.900 -0.036 0.000 0.979 139 G CA 0.241 45.321 45.100 -0.033 0.000 0.641 139 G HN 0.522 nan 8.290 nan 0.000 0.530 140 S N -0.380 115.291 115.700 -0.048 0.000 2.652 140 S HA 0.562 5.032 4.470 0.000 0.000 0.270 140 S C 0.201 174.762 174.600 -0.066 0.000 1.243 140 S CA -0.096 58.074 58.200 -0.051 0.000 0.999 140 S CB 1.974 65.143 63.200 -0.053 0.000 0.973 140 S HN 0.547 nan 8.310 nan 0.000 0.544 141 E N 0.874 121.035 120.200 -0.065 0.000 2.383 141 E HA 0.039 4.389 4.350 0.000 0.000 0.257 141 E C -0.688 175.830 176.600 -0.138 0.000 1.079 141 E CA -0.269 56.085 56.400 -0.077 0.000 0.934 141 E CB 0.075 29.738 29.700 -0.062 0.000 0.978 141 E HN 0.394 nan 8.360 nan 0.000 0.462 142 I N 6.707 127.193 120.570 -0.140 0.000 2.371 142 I HA 0.187 4.357 4.170 0.000 0.000 0.290 142 I C 0.267 176.221 176.117 -0.271 0.000 1.028 142 I CA -0.262 60.890 61.300 -0.248 0.000 1.345 142 I CB 0.430 38.309 38.000 -0.200 0.000 1.407 142 I HN 0.563 nan 8.210 nan 0.000 0.501 143 L N 5.470 126.369 121.223 -0.540 0.000 2.322 143 L HA 0.566 4.906 4.340 0.000 0.000 0.269 143 L C -1.056 175.516 176.870 -0.498 0.000 1.012 143 L CA -0.778 53.775 54.840 -0.478 0.000 0.815 143 L CB 1.951 43.542 42.059 -0.779 0.000 1.295 143 L HN 0.464 nan 8.230 nan 0.000 0.438 144 W N 0.043 121.321 121.300 -0.036 0.000 2.962 144 W HA 0.639 5.299 4.660 0.000 0.000 0.341 144 W C -0.677 175.980 176.519 0.230 0.000 1.155 144 W CA -0.309 57.132 57.345 0.160 0.000 1.165 144 W CB 1.697 31.251 29.460 0.158 0.000 1.435 144 W HN 0.260 nan 8.180 nan 0.000 0.546 145 Q N 1.376 121.470 119.800 0.489 0.000 2.345 145 Q HA 0.231 4.571 4.340 0.000 0.000 0.275 145 Q C -1.534 174.531 176.000 0.108 0.000 1.063 145 Q CA -0.930 55.018 55.803 0.242 0.000 0.819 145 Q CB 3.200 32.008 28.738 0.117 0.000 1.356 145 Q HN 0.626 nan 8.270 nan 0.000 0.418 146 H N 3.673 122.641 119.070 -0.170 0.000 2.589 146 H HA 0.232 4.788 4.556 0.000 0.000 0.335 146 H C -0.623 174.531 175.328 -0.290 0.000 1.019 146 H CA -0.513 55.242 56.048 -0.487 0.000 1.213 146 H CB 0.785 30.218 29.762 -0.549 0.000 1.472 146 H HN 0.715 nan 8.280 nan 0.000 0.508 147 N N 5.172 123.618 118.700 -0.422 0.000 2.686 147 N HA -0.206 4.534 4.740 0.000 0.000 0.261 147 N C -0.616 174.721 175.510 -0.289 0.000 1.001 147 N CA 1.604 54.437 53.050 -0.362 0.000 0.764 147 N CB -0.924 37.258 38.487 -0.507 0.000 0.898 147 N HN 0.880 nan 8.380 nan 0.000 0.544 148 D N -2.123 118.129 120.400 -0.247 0.000 2.911 148 D HA -0.211 4.429 4.640 0.000 0.000 0.227 148 D C -0.365 175.856 176.300 -0.131 0.000 1.164 148 D CA 1.170 55.054 54.000 -0.192 0.000 0.782 148 D CB -0.718 39.974 40.800 -0.180 0.000 1.094 148 D HN 0.623 nan 8.370 nan 0.000 0.425 149 K N 0.554 120.888 120.400 -0.110 0.000 2.507 149 K HA 0.256 4.576 4.320 0.000 0.000 0.251 149 K C -0.128 176.487 176.600 0.025 0.000 0.943 149 K CA -0.836 55.421 56.287 -0.050 0.000 0.794 149 K CB 1.582 34.037 32.500 -0.076 0.000 1.188 149 K HN -0.115 nan 8.250 nan 0.000 0.428 150 N N 3.271 122.010 118.700 0.065 0.000 2.395 150 N HA 0.165 4.905 4.740 0.000 0.000 0.246 150 N C 0.060 175.643 175.510 0.121 0.000 1.246 150 N CA 0.406 53.534 53.050 0.129 0.000 0.879 150 N CB 0.358 38.919 38.487 0.123 0.000 1.098 150 N HN 0.543 nan 8.380 nan 0.000 0.444 151 I N -5.198 115.473 120.570 0.169 0.000 2.918 151 I HA 0.570 4.740 4.170 0.000 0.000 0.301 151 I C 0.754 176.956 176.117 0.142 0.000 1.312 151 I CA -1.032 60.349 61.300 0.135 0.000 1.007 151 I CB 1.980 40.062 38.000 0.137 0.000 1.281 151 I HN 0.532 nan 8.210 nan 0.000 0.440 152 G N 2.021 110.867 108.800 0.078 0.000 2.157 152 G HA2 -0.180 3.780 3.960 0.000 0.000 0.248 152 G HA3 -0.180 3.780 3.960 0.000 0.000 0.248 152 G C 0.603 175.549 174.900 0.077 0.000 0.979 152 G CA 0.474 45.609 45.100 0.058 0.000 0.650 152 G HN 1.402 nan 8.290 nan 0.000 0.529 153 G N 0.450 109.295 108.800 0.074 0.000 2.524 153 G HA2 0.276 4.236 3.960 0.000 0.000 0.210 153 G HA3 0.276 4.236 3.960 0.000 0.000 0.210 153 G C 0.628 175.552 174.900 0.040 0.000 1.187 153 G CA 0.899 46.035 45.100 0.060 0.000 0.825 153 G HN 0.850 nan 8.290 nan 0.000 0.558 154 D N 0.895 121.316 120.400 0.035 0.000 2.389 154 D HA 0.068 4.708 4.640 0.000 0.000 0.247 154 D C 0.268 176.579 176.300 0.019 0.000 1.128 154 D CA -0.062 53.952 54.000 0.024 0.000 0.884 154 D CB 1.695 42.507 40.800 0.021 0.000 1.194 154 D HN 0.363 nan 8.370 nan 0.000 0.441 155 E N 0.901 121.110 120.200 0.016 0.000 2.482 155 E HA -0.078 4.272 4.350 0.000 0.000 0.196 155 E C 0.283 176.888 176.600 0.008 0.000 1.047 155 E CA 0.178 56.585 56.400 0.012 0.000 0.869 155 E CB 0.200 29.906 29.700 0.011 0.000 0.836 155 E HN 0.481 nan 8.360 nan 0.000 0.520 156 D N 1.349 121.754 120.400 0.008 0.000 2.358 156 D HA -0.058 4.582 4.640 0.000 0.000 0.241 156 D C -0.067 176.235 176.300 0.003 0.000 1.094 156 D CA 0.781 54.785 54.000 0.006 0.000 0.907 156 D CB 0.055 40.858 40.800 0.006 0.000 0.893 156 D HN 0.054 nan 8.370 nan 0.000 0.528 157 D N 0.771 121.173 120.400 0.003 0.000 2.505 157 D HA 0.041 4.681 4.640 0.000 0.000 0.250 157 D C 0.916 177.214 176.300 -0.003 0.000 1.164 157 D CA -0.508 53.492 54.000 -0.000 0.000 0.870 157 D CB 1.262 42.063 40.800 0.001 0.000 1.160 157 D HN -0.343 nan 8.370 nan 0.000 0.549 158 K N 2.424 122.822 120.400 -0.005 0.000 2.211 158 K HA 0.003 4.323 4.320 0.000 0.000 0.203 158 K C 0.724 177.319 176.600 -0.009 0.000 1.050 158 K CA 0.694 56.977 56.287 -0.006 0.000 0.945 158 K CB 0.111 32.607 32.500 -0.006 0.000 0.732 158 K HN 0.542 nan 8.250 nan 0.000 0.451 159 N N -0.264 118.430 118.700 -0.011 0.000 2.270 159 N HA 0.134 4.874 4.740 0.000 0.000 0.198 159 N C -0.381 175.118 175.510 -0.018 0.000 1.117 159 N CA -0.033 53.009 53.050 -0.013 0.000 0.845 159 N CB 0.775 39.254 38.487 -0.014 0.000 0.980 159 N HN -0.003 nan 8.380 nan 0.000 0.486 160 I N 0.869 121.428 120.570 -0.019 0.000 2.517 160 I HA 0.333 4.503 4.170 0.000 0.000 0.280 160 I C -0.371 175.730 176.117 -0.028 0.000 1.061 160 I CA -0.745 60.539 61.300 -0.028 0.000 1.091 160 I CB 1.780 39.770 38.000 -0.016 0.000 1.205 160 I HN -0.118 nan 8.210 nan 0.000 0.459 161 G N 2.690 111.464 108.800 -0.043 0.000 2.482 161 G HA2 0.554 4.514 3.960 0.000 0.000 0.317 161 G HA3 0.554 4.514 3.960 0.000 0.000 0.317 161 G C -1.299 173.577 174.900 -0.040 0.000 1.241 161 G CA -0.474 44.609 45.100 -0.028 0.000 0.967 161 G HN 0.384 nan 8.290 nan 0.000 0.482 162 S N 0.406 116.106 115.700 0.001 0.000 2.530 162 S HA 0.479 4.949 4.470 0.000 0.000 0.322 162 S C -1.573 173.069 174.600 0.070 0.000 1.085 162 S CA -0.696 57.526 58.200 0.037 0.000 1.096 162 S CB 1.440 64.694 63.200 0.090 0.000 0.988 162 S HN 0.533 nan 8.310 nan 0.000 0.466 163 D N 4.533 124.994 120.400 0.102 0.000 2.420 163 D HA 0.322 4.962 4.640 0.000 0.000 0.255 163 D C 0.454 176.839 176.300 0.143 0.000 1.185 163 D CA -0.004 54.063 54.000 0.113 0.000 0.904 163 D CB 0.399 41.266 40.800 0.110 0.000 1.102 163 D HN 0.626 nan 8.370 nan 0.000 0.534 164 E N 1.971 122.227 120.200 0.093 0.000 3.132 164 E HA -0.246 4.104 4.350 0.000 0.000 0.362 164 E C 0.312 176.925 176.600 0.021 0.000 1.473 164 E CA 1.566 57.994 56.400 0.047 0.000 1.471 164 E CB -1.047 28.679 29.700 0.045 0.000 1.727 164 E HN 0.708 nan 8.360 nan 0.000 0.509 165 D N 2.627 122.937 120.400 -0.150 0.000 2.325 165 D HA 0.006 4.646 4.640 0.000 0.000 0.234 165 D C 0.203 176.359 176.300 -0.241 0.000 1.122 165 D CA 0.445 54.324 54.000 -0.200 0.000 0.850 165 D CB -0.398 40.221 40.800 -0.302 0.000 0.921 165 D HN 0.258 nan 8.370 nan 0.000 0.513 166 H N 0.434 119.638 119.070 0.224 0.000 2.547 166 H HA 0.406 4.962 4.556 0.000 0.000 0.342 166 H C -0.844 174.468 175.328 -0.027 0.000 1.048 166 H CA -0.933 55.187 56.048 0.120 0.000 1.204 166 H CB 2.294 32.079 29.762 0.038 0.000 1.493 166 H HN 0.004 nan 8.280 nan 0.000 0.511 167 L N 2.394 123.499 121.223 -0.197 0.000 2.287 167 L HA 0.363 4.703 4.340 0.000 0.000 0.287 167 L C -0.347 176.328 176.870 -0.324 0.000 1.022 167 L CA -0.163 54.369 54.840 -0.513 0.000 0.814 167 L CB 1.412 42.644 42.059 -1.379 0.000 1.217 167 L HN 0.401 nan 8.230 nan 0.000 0.420 168 S N 6.055 121.635 115.700 -0.200 0.000 2.451 168 S HA 0.678 5.148 4.470 0.000 0.000 0.301 168 S C -0.579 173.951 174.600 -0.118 0.000 1.116 168 S CA -0.462 57.653 58.200 -0.142 0.000 1.093 168 S CB 0.857 64.007 63.200 -0.084 0.000 1.017 168 S HN 0.525 nan 8.310 nan 0.000 0.482 169 L N 3.938 125.105 121.223 -0.094 0.000 2.353 169 L HA 0.456 4.796 4.340 0.000 0.000 0.270 169 L C -0.082 176.807 176.870 0.031 0.000 1.003 169 L CA -0.573 54.262 54.840 -0.009 0.000 0.862 169 L CB 0.981 43.093 42.059 0.088 0.000 1.221 169 L HN 0.388 nan 8.230 nan 0.000 0.430 170 K N 2.281 122.688 120.400 0.012 0.000 2.144 170 K HA 0.300 4.620 4.320 0.000 0.000 0.270 170 K C 0.038 176.659 176.600 0.034 0.000 1.005 170 K CA -0.600 55.696 56.287 0.015 0.000 0.932 170 K CB 0.857 33.354 32.500 -0.004 0.000 1.021 170 K HN 0.452 nan 8.250 nan 0.000 0.462 171 E N 1.011 121.236 120.200 0.042 0.000 2.297 171 E HA -0.254 4.096 4.350 0.000 0.000 0.228 171 E C -0.858 175.776 176.600 0.056 0.000 1.213 171 E CA 0.104 56.527 56.400 0.039 0.000 0.712 171 E CB -1.251 28.453 29.700 0.006 0.000 1.202 171 E HN 0.384 nan 8.360 nan 0.000 0.376 172 F N 1.360 121.276 119.950 -0.057 0.000 2.580 172 F HA -0.061 4.466 4.527 0.000 0.000 0.398 172 F C 0.740 176.511 175.800 -0.049 0.000 1.023 172 F CA 1.093 59.053 58.000 -0.067 0.000 1.188 172 F CB 0.666 39.615 39.000 -0.086 0.000 1.005 172 F HN -0.035 nan 8.300 nan 0.000 0.546 173 S N 5.734 121.076 115.700 -0.596 0.000 2.410 173 S HA 0.135 4.605 4.470 0.000 0.000 0.304 173 S C 1.078 175.357 174.600 -0.535 0.000 1.095 173 S CA -0.417 57.546 58.200 -0.395 0.000 1.089 173 S CB 0.670 63.702 63.200 -0.279 0.000 0.968 173 S HN 0.931 nan 8.310 nan 0.000 0.480 174 E N 3.624 123.717 120.200 -0.178 0.000 2.049 174 E HA -0.192 4.158 4.350 0.000 0.000 0.198 174 E C 1.121 177.675 176.600 -0.077 0.000 1.007 174 E CA 1.461 57.845 56.400 -0.026 0.000 0.809 174 E CB -0.098 29.647 29.700 0.074 0.000 0.749 174 E HN 0.678 nan 8.360 nan 0.000 0.450 175 L N 0.935 122.116 121.223 -0.070 0.000 2.313 175 L HA -0.034 4.306 4.340 0.000 0.000 0.214 175 L C 2.048 178.879 176.870 -0.065 0.000 1.119 175 L CA 1.316 56.129 54.840 -0.045 0.000 0.809 175 L CB -0.128 41.916 42.059 -0.025 0.000 0.933 175 L HN 0.150 nan 8.230 nan 0.000 0.449 176 E N -1.022 119.102 120.200 -0.126 0.000 2.201 176 E HA 0.013 4.363 4.350 0.000 0.000 0.193 176 E C 1.442 177.987 176.600 -0.093 0.000 0.957 176 E CA 0.445 56.783 56.400 -0.103 0.000 0.858 176 E CB 0.223 29.852 29.700 -0.120 0.000 0.816 176 E HN 0.571 nan 8.360 nan 0.000 0.475 177 Q N 0.359 119.960 119.800 -0.332 0.000 2.247 177 Q HA 0.205 4.545 4.340 0.000 0.000 0.211 177 Q C 0.247 176.106 176.000 -0.235 0.000 0.861 177 Q CA -0.146 55.393 55.803 -0.440 0.000 0.949 177 Q CB 1.173 29.407 28.738 -0.840 0.000 1.115 177 Q HN -0.099 nan 8.270 nan 0.000 0.507 178 S N 0.234 115.887 115.700 -0.078 0.000 2.603 178 S HA 0.655 5.125 4.470 0.000 0.000 0.268 178 S C 0.463 175.078 174.600 0.025 0.000 1.317 178 S CA 0.273 58.500 58.200 0.046 0.000 1.012 178 S CB 1.269 64.455 63.200 -0.024 0.000 0.926 178 S HN 0.536 nan 8.310 nan 0.000 0.539 179 G N 0.650 109.299 108.800 -0.253 0.000 2.302 179 G HA2 0.101 4.061 3.960 0.000 0.000 0.264 179 G HA3 0.101 4.061 3.960 0.000 0.000 0.264 179 G C -2.018 172.670 174.900 -0.354 0.000 1.335 179 G CA -1.010 43.895 45.100 -0.325 0.000 0.982 179 G HN 0.501 nan 8.290 nan 0.000 0.473 180 Y N 0.007 120.286 120.300 -0.035 0.000 2.304 180 Y HA 0.691 5.241 4.550 0.000 0.000 0.328 180 Y C 0.033 175.872 175.900 -0.102 0.000 1.123 180 Y CA 0.098 58.220 58.100 0.035 0.000 1.218 180 Y CB 1.153 39.614 38.460 0.002 0.000 1.207 180 Y HN 0.506 nan 8.280 nan 0.000 0.495 181 Y N 0.934 121.333 120.300 0.165 0.000 2.499 181 Y HA 0.686 5.236 4.550 0.000 0.000 0.347 181 Y C -0.756 175.209 175.900 0.109 0.000 0.987 181 Y CA -1.140 57.043 58.100 0.139 0.000 1.044 181 Y CB 2.279 40.780 38.460 0.067 0.000 1.245 181 Y HN 0.388 nan 8.280 nan 0.000 0.461 182 V N 2.350 122.481 119.914 0.361 0.000 3.000 182 V HA 0.656 4.776 4.120 0.000 0.000 0.300 182 V C -1.409 174.834 176.094 0.248 0.000 1.251 182 V CA -0.859 61.636 62.300 0.326 0.000 0.972 182 V CB 1.413 33.384 31.823 0.246 0.000 1.065 182 V HN 1.030 nan 8.190 nan 0.000 0.431 183 c N 5.240 123.844 118.600 0.007 0.000 2.456 183 c HA 1.031 5.601 4.570 0.000 0.000 0.325 183 c C -0.762 173.261 174.090 -0.110 0.000 1.217 183 c CA -0.808 55.194 56.329 -0.545 0.000 1.687 183 c CB 0.239 41.952 42.510 -1.328 0.000 2.270 183 c HN 1.265 nan 8.230 nan 0.000 0.499 184 Y N -0.277 119.838 120.300 -0.308 0.000 2.581 184 Y HA 0.855 5.405 4.550 -0.000 0.000 0.337 184 Y C -3.167 172.641 175.900 -0.154 0.000 1.108 184 Y CA -2.579 55.417 58.100 -0.173 0.000 1.033 184 Y CB 1.015 39.425 38.460 -0.084 0.000 1.318 184 Y HN 0.580 nan 8.280 nan 0.000 0.459 185 P HA 0.214 nan 4.420 nan 0.000 0.284 185 P C -0.744 176.499 177.300 -0.096 0.000 1.253 185 P CA -0.435 62.574 63.100 -0.152 0.000 0.800 185 P CB 1.672 33.328 31.700 -0.074 0.000 0.961 186 R N 1.673 122.090 120.500 -0.137 0.000 2.523 186 R HA 0.194 4.534 4.340 0.000 0.000 0.281 186 R C 1.385 177.697 176.300 0.021 0.000 0.969 186 R CA 2.010 58.077 56.100 -0.055 0.000 1.093 186 R CB -0.868 29.398 30.300 -0.057 0.000 0.917 186 R HN 0.862 nan 8.270 nan 0.000 0.408 187 G N 1.919 110.763 108.800 0.074 0.000 2.279 187 G HA2 -0.257 3.703 3.960 0.000 0.000 0.223 187 G HA3 -0.257 3.703 3.960 0.000 0.000 0.223 187 G C -0.156 174.792 174.900 0.079 0.000 1.015 187 G CA 0.122 45.260 45.100 0.062 0.000 0.621 187 G HN 0.661 nan 8.290 nan 0.000 0.506 188 S N 0.923 116.697 115.700 0.124 0.000 2.687 188 S HA 0.618 5.088 4.470 0.000 0.000 0.283 188 S C 0.138 174.798 174.600 0.099 0.000 1.170 188 S CA -0.556 57.708 58.200 0.107 0.000 1.008 188 S CB 1.460 64.723 63.200 0.106 0.000 1.026 188 S HN 0.434 nan 8.310 nan 0.000 0.541 189 K N 1.517 121.924 120.400 0.011 0.000 2.205 189 K HA 0.231 4.551 4.320 0.000 0.000 0.279 189 K C -1.936 174.559 176.600 -0.174 0.000 1.027 189 K CA -1.926 54.308 56.287 -0.089 0.000 0.932 189 K CB 0.542 33.014 32.500 -0.046 0.000 1.032 189 K HN 0.236 nan 8.250 nan 0.000 0.466 190 P HA -0.253 nan 4.420 nan 0.000 0.216 190 P C 0.845 178.130 177.300 -0.025 0.000 1.150 190 P CA 1.253 64.102 63.100 -0.419 0.000 0.837 190 P CB 0.133 31.471 31.700 -0.604 0.000 0.786 191 E N -0.489 119.712 120.200 0.003 0.000 2.333 191 E HA -0.189 4.161 4.350 0.000 0.000 0.198 191 E C 0.654 177.380 176.600 0.209 0.000 1.007 191 E CA 1.017 57.501 56.400 0.138 0.000 0.845 191 E CB -0.790 28.974 29.700 0.106 0.000 0.766 191 E HN 0.251 nan 8.360 nan 0.000 0.507 192 D N 1.201 121.663 120.400 0.103 0.000 2.328 192 D HA 0.150 4.790 4.640 0.000 0.000 0.226 192 D C 0.303 176.647 176.300 0.072 0.000 1.066 192 D CA 0.366 54.412 54.000 0.077 0.000 0.861 192 D CB 0.313 41.133 40.800 0.033 0.000 0.912 192 D HN 0.280 nan 8.370 nan 0.000 0.521 193 A N 0.574 123.465 122.820 0.118 0.000 2.445 193 A HA 0.048 4.368 4.320 0.000 0.000 0.242 193 A C 1.205 178.804 177.584 0.024 0.000 1.075 193 A CA -0.186 51.884 52.037 0.056 0.000 0.777 193 A CB 0.124 19.197 19.000 0.121 0.000 1.013 193 A HN 0.139 nan 8.150 nan 0.000 0.493 194 N N -0.415 118.209 118.700 -0.128 0.000 2.289 194 N HA 0.061 4.801 4.740 0.000 0.000 0.184 194 N C -0.462 175.125 175.510 0.129 0.000 1.016 194 N CA 1.575 54.587 53.050 -0.063 0.000 0.872 194 N CB -0.185 38.256 38.487 -0.077 0.000 0.973 194 N HN 0.717 nan 8.380 nan 0.000 0.433 195 F N -3.727 116.330 119.950 0.177 0.000 2.804 195 F HA 0.356 4.884 4.527 0.000 0.000 0.320 195 F C -1.775 174.266 175.800 0.400 0.000 1.135 195 F CA -1.725 56.410 58.000 0.224 0.000 0.947 195 F CB 0.275 39.402 39.000 0.212 0.000 1.260 195 F HN -0.313 nan 8.300 nan 0.000 0.447 196 Y N 1.826 122.528 120.300 0.671 0.000 2.458 196 Y HA 0.749 5.299 4.550 -0.000 0.000 0.322 196 Y C -0.232 175.997 175.900 0.549 0.000 1.259 196 Y CA -1.590 56.797 58.100 0.479 0.000 1.302 196 Y CB 1.299 39.977 38.460 0.363 0.000 1.314 196 Y HN 0.763 nan 8.280 nan 0.000 0.509 197 L N 1.706 123.204 121.223 0.458 0.000 2.322 197 L HA 0.464 4.804 4.340 0.000 0.000 0.281 197 L C -1.766 175.306 176.870 0.336 0.000 1.014 197 L CA -0.894 54.118 54.840 0.288 0.000 0.815 197 L CB 0.949 42.881 42.059 -0.212 0.000 1.247 197 L HN 0.536 nan 8.230 nan 0.000 0.421 198 Y N 5.788 126.216 120.300 0.214 0.000 2.369 198 Y HA 0.612 5.162 4.550 0.000 0.000 0.337 198 Y C -1.316 174.622 175.900 0.062 0.000 0.961 198 Y CA -0.680 57.431 58.100 0.018 0.000 1.186 198 Y CB 1.390 39.805 38.460 -0.074 0.000 1.139 198 Y HN 0.717 nan 8.280 nan 0.000 0.494 199 L N 7.116 128.124 121.223 -0.358 0.000 2.296 199 L HA 0.664 5.004 4.340 0.000 0.000 0.286 199 L C -1.357 175.278 176.870 -0.393 0.000 1.023 199 L CA -0.588 54.114 54.840 -0.230 0.000 0.812 199 L CB 1.273 43.214 42.059 -0.196 0.000 1.223 199 L HN 0.686 nan 8.230 nan 0.000 0.421 200 R N 4.111 124.403 120.500 -0.347 0.000 2.500 200 R HA 0.863 5.203 4.340 0.000 0.000 0.299 200 R C -1.813 174.378 176.300 -0.181 0.000 1.038 200 R CA 0.057 55.920 56.100 -0.395 0.000 0.903 200 R CB 1.637 31.322 30.300 -1.025 0.000 1.177 200 R HN 0.819 nan 8.270 nan 0.000 0.455 201 A N 3.815 126.634 122.820 -0.003 0.000 2.488 201 A HA 0.615 4.935 4.320 0.000 0.000 0.298 201 A C -1.344 176.311 177.584 0.118 0.000 1.044 201 A CA -0.804 51.238 52.037 0.007 0.000 0.693 201 A CB 1.373 20.256 19.000 -0.194 0.000 1.272 201 A HN 0.664 nan 8.150 nan 0.000 0.402 202 R N 2.002 122.550 120.500 0.080 0.000 2.229 202 R HA 0.641 4.981 4.340 0.000 0.000 0.332 202 R C -1.066 175.278 176.300 0.073 0.000 0.989 202 R CA -0.168 55.988 56.100 0.093 0.000 0.842 202 R CB 1.101 31.444 30.300 0.072 0.000 1.119 202 R HN 0.711 nan 8.270 nan 0.000 0.456 203 V N 0.000 119.977 119.914 0.104 0.000 2.409 203 V HA 0.000 4.120 4.120 0.000 0.000 0.244 203 V CA 0.000 62.343 62.300 0.072 0.000 1.235 203 V CB 0.000 31.870 31.823 0.079 0.000 1.184 203 V HN 0.000 nan 8.190 nan 0.000 0.556