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 3kug_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ DATA SEQUENCE PDYLNAAVAL ETSLAPEELL NHTQRIELQQ GRVRKAERWG PRTLDLDIML DATA SEQUENCE FGNEVINTER LTVPAYDMKN RGFMLWPLFE IAPELVFPDG EMLRQILHTR DATA SEQUENCE AFDKLNKW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.475 174.700 -0.375 0.000 1.109 1 T CA 0.000 61.936 62.100 -0.273 0.000 1.349 1 T CB 0.000 68.626 68.868 -0.403 0.000 0.612 2 V N 2.552 122.249 119.914 -0.361 0.000 2.372 2 V HA 0.655 4.615 4.120 -0.267 0.000 0.261 2 V C 0.654 176.399 176.094 -0.581 0.000 1.055 2 V CA -0.417 61.621 62.300 -0.436 0.000 0.930 2 V CB 0.430 32.027 31.823 -0.378 0.000 1.031 2 V HN 1.081 nan 8.190 nan 0.000 0.479 3 A N 5.272 127.743 122.820 -0.582 0.000 2.306 3 A HA 0.787 4.947 4.320 -0.267 0.000 0.314 3 A C -1.090 176.242 177.584 -0.420 0.000 1.164 3 A CA -0.413 51.363 52.037 -0.435 0.000 0.822 3 A CB 0.510 19.343 19.000 -0.278 0.000 1.130 3 A HN 0.694 nan 8.150 nan 0.000 0.496 4 Y N 1.687 121.961 120.300 -0.043 0.000 2.342 4 Y HA 0.518 4.902 4.550 -0.277 0.000 0.338 4 Y C 0.067 175.980 175.900 0.021 0.000 0.965 4 Y CA -0.250 57.837 58.100 -0.023 0.000 1.159 4 Y CB 1.330 39.760 38.460 -0.051 0.000 1.157 4 Y HN 0.461 nan 8.280 nan 0.000 0.486 5 I N 3.259 123.922 120.570 0.156 0.000 2.404 5 I HA 0.624 4.634 4.170 -0.267 0.000 0.293 5 I C -0.217 175.979 176.117 0.131 0.000 0.992 5 I CA -1.050 60.327 61.300 0.128 0.000 1.149 5 I CB 1.678 39.733 38.000 0.091 0.000 1.315 5 I HN 0.634 nan 8.210 nan 0.000 0.446 6 A N 7.741 130.636 122.820 0.126 0.000 2.274 6 A HA 0.743 4.903 4.320 -0.267 0.000 0.309 6 A C -0.466 177.197 177.584 0.131 0.000 1.226 6 A CA -0.401 51.715 52.037 0.132 0.000 0.853 6 A CB 0.351 19.428 19.000 0.128 0.000 1.146 6 A HN 0.670 nan 8.150 nan 0.000 0.518 7 I N 2.140 122.789 120.570 0.131 0.000 2.377 7 I HA 0.566 4.576 4.170 -0.267 0.000 0.293 7 I C 0.646 176.830 176.117 0.111 0.000 0.987 7 I CA -0.333 61.025 61.300 0.096 0.000 1.185 7 I CB 2.160 40.191 38.000 0.052 0.000 1.341 7 I HN 0.702 nan 8.210 nan 0.000 0.455 8 G N 3.058 111.920 108.800 0.104 0.000 2.723 8 G HA2 0.518 4.318 3.960 -0.267 0.000 0.295 8 G HA3 0.518 4.318 3.960 -0.267 0.000 0.295 8 G C -1.390 173.577 174.900 0.111 0.000 1.464 8 G CA -0.362 44.821 45.100 0.138 0.000 1.012 8 G HN 0.484 nan 8.290 nan 0.000 0.522 9 S N 1.306 117.045 115.700 0.064 0.000 2.619 9 S HA 0.476 4.786 4.470 -0.267 0.000 0.280 9 S C -0.256 174.273 174.600 -0.119 0.000 1.150 9 S CA -0.830 57.347 58.200 -0.038 0.000 0.978 9 S CB 0.950 64.070 63.200 -0.135 0.000 1.041 9 S HN 0.802 nan 8.310 nan 0.000 0.485 10 N N 4.591 123.158 118.700 -0.222 0.000 2.433 10 N HA 0.194 4.774 4.740 -0.267 0.000 0.270 10 N C -0.969 174.413 175.510 -0.212 0.000 1.354 10 N CA -0.370 52.459 53.050 -0.368 0.000 0.889 10 N CB 0.207 38.100 38.487 -0.991 0.000 1.285 10 N HN 0.428 nan 8.380 nan 0.000 0.503 11 L N 0.873 122.015 121.223 -0.135 0.000 2.307 11 L HA 0.739 4.919 4.340 -0.267 0.000 0.284 11 L C 0.972 177.802 176.870 -0.067 0.000 1.023 11 L CA 0.393 55.179 54.840 -0.089 0.000 0.810 11 L CB 1.218 43.234 42.059 -0.072 0.000 1.231 11 L HN 0.415 nan 8.230 nan 0.000 0.423 12 A N 3.343 126.136 122.820 -0.045 0.000 5.251 12 A HA -0.294 3.866 4.320 -0.267 0.000 0.334 12 A C 0.670 178.249 177.584 -0.009 0.000 1.764 12 A CA 1.575 53.597 52.037 -0.025 0.000 0.708 12 A CB -2.073 16.911 19.000 -0.027 0.000 1.420 12 A HN 0.800 nan 8.150 nan 0.000 0.394 13 S N 2.075 117.768 115.700 -0.011 0.000 2.466 13 S HA 0.516 4.826 4.470 -0.267 0.000 0.313 13 S C -1.811 172.752 174.600 -0.061 0.000 1.078 13 S CA -0.364 57.841 58.200 0.008 0.000 1.115 13 S CB 1.260 64.472 63.200 0.021 0.000 1.006 13 S HN 0.472 nan 8.310 nan 0.000 0.487 14 P HA -0.172 nan 4.420 nan 0.000 0.217 14 P C 1.583 178.632 177.300 -0.418 0.000 1.151 14 P CA 0.536 63.456 63.100 -0.299 0.000 0.849 14 P CB 0.133 31.545 31.700 -0.481 0.000 0.787 15 L N 0.013 121.007 121.223 -0.383 0.000 2.013 15 L HA -0.192 3.988 4.340 -0.267 0.000 0.212 15 L C 2.129 178.863 176.870 -0.226 0.000 1.073 15 L CA 2.071 56.697 54.840 -0.358 0.000 0.753 15 L CB -1.288 40.699 42.059 -0.120 0.000 0.890 15 L HN -0.128 nan 8.230 nan 0.000 0.432 16 E N -1.637 118.483 120.200 -0.134 0.000 2.299 16 E HA -0.111 4.079 4.350 -0.267 0.000 0.193 16 E C 2.065 178.603 176.600 -0.103 0.000 0.998 16 E CA 0.375 56.724 56.400 -0.086 0.000 0.851 16 E CB 0.064 29.738 29.700 -0.044 0.000 0.795 16 E HN 0.465 nan 8.360 nan 0.000 0.492 17 Q N -0.427 119.289 119.800 -0.140 0.000 2.083 17 Q HA -0.027 4.153 4.340 -0.267 0.000 0.198 17 Q C 2.209 178.116 176.000 -0.155 0.000 0.969 17 Q CA 0.983 56.709 55.803 -0.129 0.000 0.838 17 Q CB -0.310 28.349 28.738 -0.131 0.000 0.900 17 Q HN 0.243 nan 8.270 nan 0.000 0.436 18 V N 2.226 121.986 119.914 -0.256 0.000 2.515 18 V HA -0.195 3.765 4.120 -0.267 0.000 0.250 18 V C 1.900 177.886 176.094 -0.179 0.000 1.058 18 V CA 1.455 63.576 62.300 -0.299 0.000 1.064 18 V CB -0.504 30.937 31.823 -0.636 0.000 0.675 18 V HN 0.335 nan 8.190 nan 0.000 0.461 19 N N 0.530 119.147 118.700 -0.139 0.000 2.270 19 N HA -0.058 4.522 4.740 -0.267 0.000 0.181 19 N C 1.885 177.377 175.510 -0.029 0.000 1.016 19 N CA 1.506 54.533 53.050 -0.039 0.000 0.870 19 N CB -0.213 38.268 38.487 -0.011 0.000 0.979 19 N HN 0.493 nan 8.380 nan 0.000 0.431 20 A N 0.827 123.620 122.820 -0.045 0.000 1.968 20 A HA 0.127 4.287 4.320 -0.267 0.000 0.217 20 A C 2.320 179.889 177.584 -0.025 0.000 1.169 20 A CA 1.537 53.556 52.037 -0.030 0.000 0.638 20 A CB -0.478 18.502 19.000 -0.033 0.000 0.812 20 A HN 0.291 nan 8.150 nan 0.000 0.446 21 A N -0.202 122.597 122.820 -0.036 0.000 1.897 21 A HA 0.046 4.206 4.320 -0.267 0.000 0.215 21 A C 2.110 179.689 177.584 -0.009 0.000 1.181 21 A CA 1.290 53.313 52.037 -0.022 0.000 0.620 21 A CB -0.535 18.445 19.000 -0.033 0.000 0.821 21 A HN 0.445 nan 8.150 nan 0.000 0.443 22 L N -0.717 120.501 121.223 -0.008 0.000 2.083 22 L HA -0.190 3.990 4.340 -0.267 0.000 0.209 22 L C 2.539 179.407 176.870 -0.003 0.000 1.083 22 L CA 1.574 56.417 54.840 0.006 0.000 0.752 22 L CB -0.356 41.722 42.059 0.033 0.000 0.899 22 L HN 0.340 nan 8.230 nan 0.000 0.433 23 K N -0.119 120.279 120.400 -0.004 0.000 2.097 23 K HA -0.120 4.040 4.320 -0.267 0.000 0.205 23 K C 2.250 178.846 176.600 -0.006 0.000 1.050 23 K CA 1.264 57.547 56.287 -0.006 0.000 0.938 23 K CB -0.225 32.273 32.500 -0.004 0.000 0.718 23 K HN 0.282 nan 8.250 nan 0.000 0.442 24 A N 1.377 124.197 122.820 -0.001 0.000 1.902 24 A HA -0.129 4.031 4.320 -0.267 0.000 0.217 24 A C 2.107 179.693 177.584 0.003 0.000 1.181 24 A CA 1.187 53.229 52.037 0.007 0.000 0.623 24 A CB -0.641 18.369 19.000 0.016 0.000 0.818 24 A HN 0.150 nan 8.150 nan 0.000 0.443 25 L N -0.671 120.552 121.223 -0.000 0.000 2.042 25 L HA -0.167 4.013 4.340 -0.267 0.000 0.210 25 L C 2.739 179.589 176.870 -0.034 0.000 1.076 25 L CA 1.241 56.075 54.840 -0.009 0.000 0.749 25 L CB -0.736 41.320 42.059 -0.004 0.000 0.893 25 L HN 0.507 nan 8.230 nan 0.000 0.432 26 G N -1.375 107.402 108.800 -0.038 0.000 2.509 26 G HA2 -0.251 3.549 3.960 -0.267 0.000 0.218 26 G HA3 -0.251 3.549 3.960 -0.267 0.000 0.218 26 G C 1.078 175.956 174.900 -0.037 0.000 1.124 26 G CA 0.641 45.710 45.100 -0.053 0.000 0.776 26 G HN 0.299 nan 8.290 nan 0.000 0.547 27 D N -0.283 120.099 120.400 -0.030 0.000 2.350 27 D HA 0.105 4.585 4.640 -0.267 0.000 0.213 27 D C 1.150 177.416 176.300 -0.056 0.000 1.031 27 D CA -0.503 53.482 54.000 -0.026 0.000 0.861 27 D CB -0.064 40.732 40.800 -0.008 0.000 0.926 27 D HN 0.193 nan 8.370 nan 0.000 0.520 28 I N 2.160 122.675 120.570 -0.092 0.000 2.775 28 I HA 0.001 4.011 4.170 -0.267 0.000 0.290 28 I C -1.822 174.168 176.117 -0.213 0.000 1.203 28 I CA -1.344 59.821 61.300 -0.225 0.000 1.433 28 I CB 0.465 38.333 38.000 -0.220 0.000 1.354 28 I HN -0.087 nan 8.210 nan 0.000 0.579 29 P HA -0.020 nan 4.420 nan 0.000 0.266 29 P C -0.234 177.004 177.300 -0.103 0.000 1.195 29 P CA 0.135 63.146 63.100 -0.149 0.000 0.768 29 P CB 0.276 31.903 31.700 -0.121 0.000 0.838 30 E N -1.133 119.041 120.200 -0.045 0.000 2.660 30 E HA -0.176 4.014 4.350 -0.267 0.000 0.260 30 E C -0.541 176.049 176.600 -0.017 0.000 1.122 30 E CA 0.653 57.041 56.400 -0.020 0.000 0.755 30 E CB -1.701 27.997 29.700 -0.004 0.000 1.345 30 E HN 0.375 nan 8.360 nan 0.000 0.421 31 S N -0.771 114.916 115.700 -0.021 0.000 2.569 31 S HA 0.612 4.922 4.470 -0.267 0.000 0.280 31 S C -0.941 173.689 174.600 0.048 0.000 1.111 31 S CA -0.861 57.334 58.200 -0.008 0.000 0.887 31 S CB 2.016 65.187 63.200 -0.048 0.000 1.095 31 S HN 0.395 nan 8.310 nan 0.000 0.476 32 H N 0.637 119.667 119.070 -0.066 0.000 2.966 32 H HA 0.488 4.880 4.556 -0.274 0.000 0.347 32 H C -1.274 174.016 175.328 -0.062 0.000 1.048 32 H CA -0.561 55.452 56.048 -0.057 0.000 1.295 32 H CB 0.442 30.172 29.762 -0.053 0.000 1.744 32 H HN 0.563 nan 8.280 nan 0.000 0.513 33 I N 7.378 127.605 120.570 -0.572 0.000 2.505 33 I HA -0.061 3.949 4.170 -0.267 0.000 0.287 33 I C 0.877 176.676 176.117 -0.530 0.000 1.104 33 I CA 0.187 61.234 61.300 -0.421 0.000 1.387 33 I CB 0.696 38.540 38.000 -0.261 0.000 1.404 33 I HN 0.700 nan 8.210 nan 0.000 0.528 34 L N 4.546 125.636 121.223 -0.222 0.000 2.049 34 L HA 0.051 4.231 4.340 -0.267 0.000 0.203 34 L C 1.105 177.942 176.870 -0.054 0.000 1.074 34 L CA 1.165 55.964 54.840 -0.068 0.000 0.749 34 L CB -0.255 41.788 42.059 -0.026 0.000 0.907 34 L HN 0.628 nan 8.230 nan 0.000 0.439 35 T N -1.461 113.064 114.554 -0.047 0.000 2.840 35 T HA 0.557 4.747 4.350 -0.267 0.000 0.317 35 T C -1.607 173.098 174.700 0.008 0.000 1.401 35 T CA -0.457 61.634 62.100 -0.015 0.000 1.028 35 T CB 1.746 70.620 68.868 0.010 0.000 1.317 35 T HN -0.240 nan 8.240 nan 0.000 0.495 36 V N 3.395 123.318 119.914 0.016 0.000 2.588 36 V HA 0.623 4.583 4.120 -0.267 0.000 0.304 36 V C 0.593 176.716 176.094 0.048 0.000 1.042 36 V CA -0.815 61.517 62.300 0.054 0.000 0.877 36 V CB 1.904 33.764 31.823 0.062 0.000 0.996 36 V HN 1.117 nan 8.190 nan 0.000 0.425 37 S N 3.538 119.307 115.700 0.115 0.000 2.617 37 S HA 0.361 4.671 4.470 -0.267 0.000 0.259 37 S C 0.429 175.061 174.600 0.052 0.000 1.301 37 S CA -0.432 57.852 58.200 0.140 0.000 0.984 37 S CB 0.765 64.127 63.200 0.270 0.000 0.954 37 S HN 0.672 nan 8.310 nan 0.000 0.572 38 S N 0.664 116.383 115.700 0.031 0.000 2.580 38 S HA 0.339 4.649 4.470 -0.267 0.000 0.266 38 S C -0.421 174.148 174.600 -0.053 0.000 1.354 38 S CA -0.217 57.857 58.200 -0.210 0.000 1.008 38 S CB -0.346 62.678 63.200 -0.293 0.000 0.898 38 S HN 0.481 nan 8.310 nan 0.000 0.555 39 F N 1.558 121.444 119.950 -0.107 0.000 2.410 39 F HA 0.419 4.784 4.527 -0.270 0.000 0.348 39 F C 0.126 175.880 175.800 -0.077 0.000 1.106 39 F CA -1.135 56.853 58.000 -0.020 0.000 1.163 39 F CB -0.271 38.687 39.000 -0.069 0.000 1.129 39 F HN 0.399 nan 8.300 nan 0.000 0.516 40 Y N 1.523 122.063 120.300 0.398 0.000 2.567 40 Y HA 0.620 5.010 4.550 -0.266 0.000 0.333 40 Y C 0.220 176.379 175.900 0.432 0.000 1.106 40 Y CA -1.138 57.172 58.100 0.349 0.000 1.157 40 Y CB 1.631 40.253 38.460 0.269 0.000 1.277 40 Y HN 0.438 nan 8.280 nan 0.000 0.490 41 R N 0.948 121.763 120.500 0.525 0.000 2.534 41 R HA 0.660 4.840 4.340 -0.267 0.000 0.301 41 R C -1.572 174.910 176.300 0.304 0.000 0.961 41 R CA -0.501 55.879 56.100 0.467 0.000 0.871 41 R CB 1.366 31.809 30.300 0.238 0.000 1.170 41 R HN 0.880 nan 8.270 nan 0.000 0.446 42 T N 1.612 116.341 114.554 0.292 0.000 2.900 42 T HA 0.517 4.707 4.350 -0.267 0.000 0.295 42 T C -2.803 172.020 174.700 0.204 0.000 1.044 42 T CA -2.275 59.934 62.100 0.183 0.000 0.995 42 T CB 2.034 70.934 68.868 0.052 0.000 1.072 42 T HN 0.333 nan 8.240 nan 0.000 0.473 43 P HA 0.289 nan 4.420 nan 0.000 0.269 43 P C -2.484 174.950 177.300 0.224 0.000 1.217 43 P CA -0.928 62.251 63.100 0.131 0.000 0.783 43 P CB -0.578 31.170 31.700 0.079 0.000 0.898 44 P HA 0.168 nan 4.420 nan 0.000 0.273 44 P C -0.741 176.690 177.300 0.219 0.000 1.250 44 P CA 0.109 63.353 63.100 0.241 0.000 0.793 44 P CB 0.429 32.187 31.700 0.096 0.000 1.011 45 L N 0.603 121.980 121.223 0.258 0.000 2.296 45 L HA 0.608 4.788 4.340 -0.267 0.000 0.286 45 L C 1.180 178.112 176.870 0.104 0.000 1.023 45 L CA -0.191 54.736 54.840 0.146 0.000 0.812 45 L CB 0.672 42.813 42.059 0.137 0.000 1.223 45 L HN 0.746 nan 8.230 nan 0.000 0.421 46 G N 4.534 113.373 108.800 0.066 0.000 2.545 46 G HA2 -0.184 3.616 3.960 -0.267 0.000 0.240 46 G HA3 -0.184 3.616 3.960 -0.267 0.000 0.240 46 G C -2.741 172.186 174.900 0.045 0.000 1.172 46 G CA -0.947 44.183 45.100 0.050 0.000 0.949 46 G HN 0.461 nan 8.290 nan 0.000 0.574 47 P HA 0.257 nan 4.420 nan 0.000 0.262 47 P C 0.394 177.714 177.300 0.033 0.000 1.182 47 P CA 0.282 63.402 63.100 0.033 0.000 0.761 47 P CB 0.612 32.330 31.700 0.030 0.000 0.795 48 Q N 1.801 121.617 119.800 0.027 0.000 2.444 48 Q HA -0.053 4.127 4.340 -0.267 0.000 0.206 48 Q C 0.660 176.670 176.000 0.016 0.000 0.948 48 Q CA 0.750 56.568 55.803 0.025 0.000 0.946 48 Q CB -0.054 28.697 28.738 0.021 0.000 1.027 48 Q HN 0.602 nan 8.270 nan 0.000 0.513 49 D N -1.019 119.389 120.400 0.013 0.000 2.319 49 D HA -0.033 4.447 4.640 -0.267 0.000 0.230 49 D C 0.225 176.529 176.300 0.006 0.000 1.094 49 D CA -0.006 53.998 54.000 0.007 0.000 0.856 49 D CB 0.123 40.927 40.800 0.007 0.000 0.915 49 D HN 0.117 nan 8.370 nan 0.000 0.517 50 Q N 0.482 120.287 119.800 0.009 0.000 2.316 50 Q HA 0.395 4.575 4.340 -0.267 0.000 0.215 50 Q C -2.263 173.733 176.000 -0.007 0.000 1.020 50 Q CA -1.674 54.129 55.803 -0.002 0.000 0.970 50 Q CB 0.523 29.259 28.738 -0.003 0.000 1.187 50 Q HN 0.087 nan 8.270 nan 0.000 0.546 51 P HA 0.073 nan 4.420 nan 0.000 0.275 51 P C -1.198 176.102 177.300 -0.001 0.000 1.228 51 P CA -0.266 62.834 63.100 0.001 0.000 0.786 51 P CB 0.507 32.203 31.700 -0.006 0.000 0.927 52 D N 0.730 121.180 120.400 0.083 0.000 2.382 52 D HA 0.068 4.548 4.640 -0.267 0.000 0.240 52 D C -0.153 176.295 176.300 0.248 0.000 1.146 52 D CA 0.360 54.457 54.000 0.162 0.000 0.897 52 D CB 0.061 40.922 40.800 0.102 0.000 1.197 52 D HN 0.279 nan 8.370 nan 0.000 0.432 53 Y N 0.551 120.973 120.300 0.204 0.000 2.377 53 Y HA 0.179 4.569 4.550 -0.267 0.000 0.330 53 Y C 0.637 176.691 175.900 0.256 0.000 1.108 53 Y CA -0.184 58.006 58.100 0.149 0.000 1.308 53 Y CB 0.594 39.069 38.460 0.024 0.000 1.216 53 Y HN 0.163 nan 8.280 nan 0.000 0.518 54 L N 5.797 127.103 121.223 0.138 0.000 2.257 54 L HA 0.395 4.575 4.340 -0.267 0.000 0.290 54 L C -0.880 176.009 176.870 0.032 0.000 1.044 54 L CA -0.294 54.480 54.840 -0.110 0.000 0.810 54 L CB 0.096 41.654 42.059 -0.835 0.000 1.193 54 L HN 0.694 nan 8.230 nan 0.000 0.425 55 N N 4.473 123.297 118.700 0.206 0.000 2.361 55 N HA 0.802 5.382 4.740 -0.267 0.000 0.302 55 N C -1.071 174.642 175.510 0.339 0.000 1.074 55 N CA -0.450 52.761 53.050 0.267 0.000 0.850 55 N CB 2.256 40.958 38.487 0.357 0.000 1.228 55 N HN 0.645 nan 8.380 nan 0.000 0.491 56 A N 0.311 123.300 122.820 0.282 0.000 2.612 56 A HA 0.811 4.971 4.320 -0.267 0.000 0.293 56 A C -1.614 176.116 177.584 0.242 0.000 1.075 56 A CA -0.678 51.565 52.037 0.343 0.000 0.680 56 A CB 1.412 20.640 19.000 0.380 0.000 1.279 56 A HN 0.658 nan 8.150 nan 0.000 0.411 57 A N 0.197 123.159 122.820 0.237 0.000 2.350 57 A HA 0.778 4.938 4.320 -0.267 0.000 0.324 57 A C -1.060 176.628 177.584 0.174 0.000 1.118 57 A CA -0.545 51.599 52.037 0.179 0.000 0.783 57 A CB 1.392 20.477 19.000 0.140 0.000 1.236 57 A HN 1.546 nan 8.150 nan 0.000 0.457 58 V N 1.295 121.304 119.914 0.158 0.000 2.577 58 V HA 0.647 4.607 4.120 -0.267 0.000 0.303 58 V C 0.323 176.466 176.094 0.082 0.000 1.042 58 V CA -0.447 61.918 62.300 0.108 0.000 0.872 58 V CB 1.606 33.468 31.823 0.066 0.000 0.998 58 V HN 1.250 nan 8.190 nan 0.000 0.423 59 A N 5.195 128.029 122.820 0.023 0.000 2.269 59 A HA 0.777 4.937 4.320 -0.267 0.000 0.302 59 A C -0.864 176.594 177.584 -0.210 0.000 1.266 59 A CA -0.208 51.713 52.037 -0.194 0.000 0.894 59 A CB 0.356 19.286 19.000 -0.116 0.000 1.147 59 A HN 0.830 nan 8.150 nan 0.000 0.537 60 L N 2.368 123.425 121.223 -0.276 0.000 2.342 60 L HA 0.530 4.710 4.340 -0.267 0.000 0.276 60 L C -0.154 176.592 176.870 -0.207 0.000 0.997 60 L CA -0.397 54.331 54.840 -0.187 0.000 0.838 60 L CB 1.640 43.625 42.059 -0.124 0.000 1.224 60 L HN 0.741 nan 8.230 nan 0.000 0.416 61 E N 2.894 123.021 120.200 -0.121 0.000 2.344 61 E HA 0.479 4.669 4.350 -0.267 0.000 0.270 61 E C -0.833 175.719 176.600 -0.080 0.000 1.021 61 E CA 0.358 56.697 56.400 -0.103 0.000 0.887 61 E CB 0.815 30.511 29.700 -0.008 0.000 0.997 61 E HN 0.621 nan 8.360 nan 0.000 0.429 62 T N 2.055 116.538 114.554 -0.119 0.000 2.932 62 T HA 0.349 4.539 4.350 -0.267 0.000 0.318 62 T C -0.128 174.554 174.700 -0.030 0.000 1.265 62 T CA -0.060 62.006 62.100 -0.058 0.000 1.036 62 T CB 0.763 69.615 68.868 -0.027 0.000 1.209 62 T HN 0.395 nan 8.240 nan 0.000 0.484 63 S N 2.968 118.679 115.700 0.019 0.000 2.554 63 S HA 0.398 4.708 4.470 -0.267 0.000 0.226 63 S C 0.586 175.245 174.600 0.098 0.000 0.980 63 S CA -0.497 57.731 58.200 0.047 0.000 0.939 63 S CB -0.381 62.832 63.200 0.022 0.000 0.832 63 S HN 0.597 nan 8.310 nan 0.000 0.486 64 L N 2.201 123.502 121.223 0.130 0.000 2.452 64 L HA 0.525 4.705 4.340 -0.267 0.000 0.267 64 L C 0.928 177.925 176.870 0.212 0.000 1.188 64 L CA -0.577 54.352 54.840 0.148 0.000 0.821 64 L CB 0.378 42.522 42.059 0.142 0.000 1.102 64 L HN 0.299 nan 8.230 nan 0.000 0.470 65 A N 3.510 126.386 122.820 0.095 0.000 2.425 65 A HA 0.280 4.440 4.320 -0.267 0.000 0.242 65 A C -1.631 175.848 177.584 -0.175 0.000 1.077 65 A CA -1.077 50.949 52.037 -0.019 0.000 0.781 65 A CB -0.035 18.946 19.000 -0.032 0.000 1.020 65 A HN 0.605 nan 8.150 nan 0.000 0.494 66 P HA -0.182 nan 4.420 nan 0.000 0.216 66 P C 0.796 177.936 177.300 -0.267 0.000 1.153 66 P CA 1.705 64.337 63.100 -0.780 0.000 0.858 66 P CB 0.175 31.373 31.700 -0.837 0.000 0.789 67 E N -0.539 119.558 120.200 -0.171 0.000 2.150 67 E HA -0.147 4.043 4.350 -0.267 0.000 0.193 67 E C 1.901 178.487 176.600 -0.023 0.000 0.985 67 E CA 0.954 57.308 56.400 -0.077 0.000 0.814 67 E CB -0.658 29.005 29.700 -0.062 0.000 0.752 67 E HN 0.436 nan 8.360 nan 0.000 0.466 68 E N -0.048 120.153 120.200 0.002 0.000 2.107 68 E HA -0.133 4.057 4.350 -0.267 0.000 0.191 68 E C 1.847 178.553 176.600 0.176 0.000 0.982 68 E CA 0.482 56.930 56.400 0.081 0.000 0.809 68 E CB -0.044 29.715 29.700 0.100 0.000 0.756 68 E HN 0.118 nan 8.360 nan 0.000 0.459 69 L N 1.144 122.451 121.223 0.139 0.000 2.056 69 L HA -0.122 4.058 4.340 -0.267 0.000 0.207 69 L C 2.147 179.106 176.870 0.148 0.000 1.078 69 L CA 1.232 56.182 54.840 0.183 0.000 0.749 69 L CB -0.486 41.709 42.059 0.226 0.000 0.901 69 L HN 0.123 nan 8.230 nan 0.000 0.433 70 L N 0.102 121.372 121.223 0.078 0.000 2.042 70 L HA -0.214 3.966 4.340 -0.267 0.000 0.210 70 L C 2.234 179.129 176.870 0.042 0.000 1.076 70 L CA 1.672 56.545 54.840 0.055 0.000 0.749 70 L CB -1.140 40.930 42.059 0.018 0.000 0.893 70 L HN 0.359 nan 8.230 nan 0.000 0.432 71 N N -0.629 118.080 118.700 0.014 0.000 2.061 71 N HA -0.231 4.349 4.740 -0.267 0.000 0.193 71 N C 1.888 177.335 175.510 -0.104 0.000 1.030 71 N CA 1.886 54.894 53.050 -0.070 0.000 0.856 71 N CB -0.543 37.859 38.487 -0.142 0.000 1.023 71 N HN 0.574 nan 8.380 nan 0.000 0.424 72 H N -0.100 118.984 119.070 0.023 0.000 2.403 72 H HA 0.007 4.402 4.556 -0.268 0.000 0.298 72 H C 2.052 177.395 175.328 0.026 0.000 1.059 72 H CA 1.798 57.861 56.048 0.024 0.000 1.363 72 H CB -0.260 29.519 29.762 0.027 0.000 1.410 72 H HN 0.428 nan 8.280 nan 0.000 0.528 73 T N -0.524 114.118 114.554 0.147 0.000 2.788 73 T HA -0.160 4.030 4.350 -0.267 0.000 0.268 73 T C 1.912 176.650 174.700 0.065 0.000 1.044 73 T CA 1.123 63.281 62.100 0.097 0.000 1.139 73 T CB -0.196 68.729 68.868 0.094 0.000 0.867 73 T HN 0.335 nan 8.240 nan 0.000 0.454 74 Q N 0.434 120.262 119.800 0.046 0.000 2.119 74 Q HA -0.003 4.177 4.340 -0.267 0.000 0.201 74 Q C 2.604 178.612 176.000 0.012 0.000 0.972 74 Q CA 1.097 56.914 55.803 0.025 0.000 0.847 74 Q CB -0.187 28.557 28.738 0.010 0.000 0.903 74 Q HN 0.590 nan 8.270 nan 0.000 0.433 75 R N 0.972 121.473 120.500 0.002 0.000 2.073 75 R HA -0.130 4.050 4.340 -0.267 0.000 0.234 75 R C 2.069 178.380 176.300 0.018 0.000 1.134 75 R CA 1.232 57.329 56.100 -0.005 0.000 0.952 75 R CB -0.200 30.082 30.300 -0.030 0.000 0.850 75 R HN 0.217 nan 8.270 nan 0.000 0.433 76 I N 0.959 121.552 120.570 0.039 0.000 2.286 76 I HA -0.234 3.776 4.170 -0.267 0.000 0.248 76 I C 2.101 178.231 176.117 0.023 0.000 1.115 76 I CA 1.458 62.779 61.300 0.036 0.000 1.392 76 I CB -0.325 37.704 38.000 0.048 0.000 1.065 76 I HN 0.320 nan 8.210 nan 0.000 0.418 77 E N 0.771 120.987 120.200 0.026 0.000 2.118 77 E HA -0.211 3.979 4.350 -0.267 0.000 0.195 77 E C 2.309 178.915 176.600 0.009 0.000 0.992 77 E CA 1.177 57.590 56.400 0.022 0.000 0.804 77 E CB -0.063 29.657 29.700 0.033 0.000 0.741 77 E HN 0.500 nan 8.360 nan 0.000 0.458 78 L N 0.375 121.601 121.223 0.005 0.000 2.095 78 L HA -0.165 4.015 4.340 -0.267 0.000 0.204 78 L C 2.483 179.349 176.870 -0.008 0.000 1.080 78 L CA 1.026 55.863 54.840 -0.005 0.000 0.759 78 L CB -0.249 41.806 42.059 -0.008 0.000 0.914 78 L HN 0.101 nan 8.230 nan 0.000 0.439 79 Q N -0.703 119.096 119.800 -0.003 0.000 2.123 79 Q HA -0.165 4.015 4.340 -0.267 0.000 0.199 79 Q C 2.190 178.186 176.000 -0.007 0.000 0.966 79 Q CA 1.021 56.822 55.803 -0.004 0.000 0.845 79 Q CB 0.103 28.843 28.738 0.004 0.000 0.907 79 Q HN 0.447 nan 8.270 nan 0.000 0.439 80 Q N -0.333 119.463 119.800 -0.006 0.000 2.297 80 Q HA 0.105 4.285 4.340 -0.267 0.000 0.203 80 Q C 1.103 177.092 176.000 -0.018 0.000 0.931 80 Q CA 0.729 56.524 55.803 -0.012 0.000 0.885 80 Q CB -0.172 28.559 28.738 -0.011 0.000 0.991 80 Q HN 0.259 nan 8.270 nan 0.000 0.498 81 G N 0.730 109.522 108.800 -0.013 0.000 2.631 81 G HA2 0.081 3.881 3.960 -0.267 0.000 0.271 81 G HA3 0.081 3.881 3.960 -0.267 0.000 0.271 81 G C -0.084 174.800 174.900 -0.027 0.000 1.302 81 G CA -0.417 44.673 45.100 -0.017 0.000 1.002 81 G HN 0.149 nan 8.290 nan 0.000 0.519 82 R N -0.269 120.209 120.500 -0.035 0.000 3.130 82 R HA 0.304 4.484 4.340 -0.267 0.000 0.348 82 R C 0.996 177.256 176.300 -0.065 0.000 1.241 82 R CA -0.312 55.760 56.100 -0.047 0.000 1.141 82 R CB 0.179 30.449 30.300 -0.050 0.000 1.453 82 R HN 0.285 nan 8.270 nan 0.000 0.590 83 V N 0.255 120.133 119.914 -0.059 0.000 2.488 83 V HA -0.151 3.809 4.120 -0.267 0.000 0.246 83 V C 2.410 178.457 176.094 -0.079 0.000 1.046 83 V CA 1.630 63.883 62.300 -0.077 0.000 1.053 83 V CB -0.422 31.368 31.823 -0.056 0.000 0.679 83 V HN 0.454 nan 8.190 nan 0.000 0.458 84 R N 0.986 121.451 120.500 -0.058 0.000 2.066 84 R HA -0.097 4.083 4.340 -0.267 0.000 0.232 84 R C 1.702 177.967 176.300 -0.057 0.000 1.131 84 R CA 1.428 57.497 56.100 -0.051 0.000 0.955 84 R CB -0.057 30.220 30.300 -0.037 0.000 0.851 84 R HN 0.386 nan 8.270 nan 0.000 0.432 85 K N -0.370 119.996 120.400 -0.057 0.000 2.500 85 K HA 0.261 4.421 4.320 -0.267 0.000 0.206 85 K C -0.413 176.142 176.600 -0.075 0.000 1.034 85 K CA 0.056 56.309 56.287 -0.056 0.000 1.179 85 K CB 1.326 33.800 32.500 -0.044 0.000 0.884 85 K HN 0.247 nan 8.250 nan 0.000 0.493 86 A N 0.928 123.687 122.820 -0.102 0.000 5.650 86 A HA 0.288 4.448 4.320 -0.267 0.000 0.194 86 A C -1.476 175.976 177.584 -0.220 0.000 0.895 86 A CA -0.818 51.130 52.037 -0.149 0.000 0.804 86 A CB 0.731 19.646 19.000 -0.142 0.000 2.103 86 A HN 0.098 nan 8.150 nan 0.000 1.022 87 E N 0.178 120.171 120.200 -0.345 0.000 2.244 87 E HA 0.534 4.724 4.350 -0.267 0.000 0.266 87 E C -0.056 176.282 176.600 -0.437 0.000 0.914 87 E CA -0.908 55.178 56.400 -0.524 0.000 0.794 87 E CB 1.546 30.611 29.700 -1.059 0.000 1.210 87 E HN 0.600 nan 8.360 nan 0.000 0.414 88 R N 0.913 121.200 120.500 -0.355 0.000 2.103 88 R HA -0.109 4.071 4.340 -0.267 0.000 0.242 88 R C 1.676 177.945 176.300 -0.052 0.000 1.142 88 R CA 2.515 58.526 56.100 -0.148 0.000 0.960 88 R CB -0.236 30.035 30.300 -0.047 0.000 0.858 88 R HN 0.742 nan 8.270 nan 0.000 0.439 89 W N 0.850 122.165 121.300 0.024 0.000 3.316 89 W HA 0.413 4.912 4.660 -0.268 0.000 0.327 89 W C -0.031 176.510 176.519 0.037 0.000 1.232 89 W CA -0.545 56.820 57.345 0.033 0.000 1.805 89 W CB -0.320 29.159 29.460 0.031 0.000 1.090 89 W HN -0.060 nan 8.180 nan 0.000 0.654 90 G N 3.551 112.223 108.800 -0.212 0.000 2.241 90 G HA2 -0.078 3.722 3.960 -0.267 0.000 0.235 90 G HA3 -0.078 3.722 3.960 -0.267 0.000 0.235 90 G C -1.153 173.857 174.900 0.184 0.000 1.127 90 G CA -0.288 44.719 45.100 -0.154 0.000 0.867 90 G HN -0.007 nan 8.290 nan 0.000 0.473 91 P HA -0.163 nan 4.420 nan 0.000 0.216 91 P C 0.598 177.961 177.300 0.106 0.000 1.167 91 P CA 1.340 64.572 63.100 0.219 0.000 0.914 91 P CB 0.059 31.856 31.700 0.162 0.000 0.793 92 R N -0.639 119.876 120.500 0.025 0.000 2.215 92 R HA 0.626 4.806 4.340 -0.267 0.000 0.337 92 R C 0.196 176.482 176.300 -0.023 0.000 1.010 92 R CA -0.181 55.892 56.100 -0.045 0.000 0.871 92 R CB 0.803 31.062 30.300 -0.068 0.000 1.134 92 R HN -0.009 nan 8.270 nan 0.000 0.477 93 T N 1.569 116.122 114.554 -0.001 0.000 2.645 93 T HA 0.451 4.641 4.350 -0.267 0.000 0.300 93 T C -1.915 172.800 174.700 0.024 0.000 1.210 93 T CA -0.713 61.395 62.100 0.012 0.000 1.034 93 T CB 1.132 70.022 68.868 0.036 0.000 1.537 93 T HN 0.327 nan 8.240 nan 0.000 0.492 94 L N 2.183 123.422 121.223 0.028 0.000 2.322 94 L HA 0.733 4.913 4.340 -0.267 0.000 0.281 94 L C -1.421 175.488 176.870 0.064 0.000 1.014 94 L CA -0.162 54.697 54.840 0.032 0.000 0.815 94 L CB 1.359 43.422 42.059 0.007 0.000 1.247 94 L HN 0.517 nan 8.230 nan 0.000 0.421 95 D N 4.989 125.439 120.400 0.084 0.000 2.408 95 D HA 0.497 4.977 4.640 -0.267 0.000 0.243 95 D C -0.981 175.375 176.300 0.093 0.000 1.075 95 D CA 0.221 54.281 54.000 0.101 0.000 0.832 95 D CB 1.524 42.404 40.800 0.133 0.000 1.162 95 D HN 0.456 nan 8.370 nan 0.000 0.515 96 L N 3.100 124.375 121.223 0.086 0.000 2.316 96 L HA 0.432 4.612 4.340 -0.267 0.000 0.280 96 L C -0.685 176.244 176.870 0.098 0.000 1.006 96 L CA -0.754 54.139 54.840 0.087 0.000 0.836 96 L CB 1.319 43.422 42.059 0.074 0.000 1.221 96 L HN 0.170 nan 8.230 nan 0.000 0.418 97 D N 4.699 125.166 120.400 0.111 0.000 2.391 97 D HA 0.384 4.864 4.640 -0.267 0.000 0.245 97 D C 0.068 176.440 176.300 0.119 0.000 1.069 97 D CA -0.302 53.767 54.000 0.115 0.000 0.831 97 D CB 2.912 43.787 40.800 0.125 0.000 1.204 97 D HN 0.315 nan 8.370 nan 0.000 0.503 98 I N 3.278 123.921 120.570 0.122 0.000 2.372 98 I HA 0.027 4.037 4.170 -0.267 0.000 0.298 98 I C 1.836 178.041 176.117 0.147 0.000 1.137 98 I CA -0.002 61.385 61.300 0.145 0.000 1.314 98 I CB 0.344 38.438 38.000 0.156 0.000 1.444 98 I HN 0.266 nan 8.210 nan 0.000 0.541 99 M N 5.418 125.108 119.600 0.149 0.000 2.098 99 M HA 0.067 4.387 4.480 -0.267 0.000 0.262 99 M C 0.343 176.735 176.300 0.153 0.000 1.072 99 M CA 1.586 56.966 55.300 0.133 0.000 1.133 99 M CB 0.114 32.774 32.600 0.099 0.000 1.344 99 M HN 0.392 nan 8.290 nan 0.000 0.414 100 L N -1.560 119.775 121.223 0.186 0.000 2.393 100 L HA 0.464 4.644 4.340 -0.267 0.000 0.260 100 L C -1.477 175.540 176.870 0.246 0.000 1.002 100 L CA -0.675 54.282 54.840 0.195 0.000 0.818 100 L CB 2.691 44.828 42.059 0.130 0.000 1.369 100 L HN -0.052 nan 8.230 nan 0.000 0.412 101 F N 1.746 121.738 119.950 0.071 0.000 2.676 101 F HA 0.614 5.139 4.527 -0.004 0.000 0.371 101 F C 0.753 176.570 175.800 0.028 0.000 1.141 101 F CA 0.300 58.322 58.000 0.036 0.000 1.133 101 F CB 0.861 39.881 39.000 0.033 0.000 1.376 101 F HN 0.680 nan 8.300 nan 0.000 0.491 102 G N 4.821 113.520 108.800 -0.169 0.000 2.596 102 G HA2 -0.440 3.360 3.960 -0.267 0.000 0.295 102 G HA3 -0.440 3.360 3.960 -0.267 0.000 0.295 102 G C 0.433 175.358 174.900 0.041 0.000 1.240 102 G CA 0.703 45.756 45.100 -0.078 0.000 0.985 102 G HN 0.720 nan 8.290 nan 0.000 0.555 103 N N 1.537 120.272 118.700 0.059 0.000 2.251 103 N HA 0.201 4.781 4.740 -0.267 0.000 0.217 103 N C 0.197 175.767 175.510 0.100 0.000 1.124 103 N CA 0.347 53.438 53.050 0.068 0.000 0.843 103 N CB 0.121 38.637 38.487 0.047 0.000 1.024 103 N HN 0.471 nan 8.380 nan 0.000 0.501 104 E N -0.059 120.230 120.200 0.148 0.000 2.383 104 E HA 0.093 4.283 4.350 -0.267 0.000 0.264 104 E C -0.491 176.186 176.600 0.129 0.000 1.050 104 E CA -0.015 56.476 56.400 0.152 0.000 0.896 104 E CB 1.817 31.653 29.700 0.227 0.000 0.982 104 E HN -0.121 nan 8.360 nan 0.000 0.424 105 V N 4.596 124.567 119.914 0.094 0.000 2.409 105 V HA 0.378 4.338 4.120 -0.267 0.000 0.291 105 V C 0.049 176.177 176.094 0.058 0.000 1.020 105 V CA -0.526 61.824 62.300 0.083 0.000 0.848 105 V CB 1.137 33.004 31.823 0.073 0.000 0.990 105 V HN 0.460 nan 8.190 nan 0.000 0.430 106 I N 4.542 125.144 120.570 0.053 0.000 2.448 106 I HA 0.413 4.423 4.170 -0.267 0.000 0.281 106 I C -0.484 175.652 176.117 0.031 0.000 1.027 106 I CA -0.336 60.979 61.300 0.024 0.000 1.111 106 I CB 1.648 39.643 38.000 -0.008 0.000 1.236 106 I HN 0.480 nan 8.210 nan 0.000 0.452 107 N N 5.403 124.118 118.700 0.025 0.000 2.706 107 N HA 0.450 5.030 4.740 -0.267 0.000 0.240 107 N C -0.962 174.555 175.510 0.012 0.000 1.039 107 N CA -0.217 52.849 53.050 0.026 0.000 0.888 107 N CB 0.948 39.454 38.487 0.033 0.000 1.128 107 N HN 0.687 nan 8.380 nan 0.000 0.512 108 T N -1.348 113.209 114.554 0.006 0.000 2.841 108 T HA 0.282 4.472 4.350 -0.267 0.000 0.296 108 T C 0.903 175.599 174.700 -0.005 0.000 1.166 108 T CA -0.784 61.314 62.100 -0.003 0.000 1.007 108 T CB 1.623 70.486 68.868 -0.009 0.000 1.253 108 T HN 0.288 nan 8.240 nan 0.000 0.511 109 E N 0.358 120.553 120.200 -0.009 0.000 2.118 109 E HA -0.222 3.968 4.350 -0.267 0.000 0.195 109 E C 1.990 178.585 176.600 -0.010 0.000 0.992 109 E CA 1.122 57.515 56.400 -0.012 0.000 0.804 109 E CB 0.036 29.729 29.700 -0.011 0.000 0.741 109 E HN 0.583 nan 8.360 nan 0.000 0.458 110 R N -0.523 119.972 120.500 -0.008 0.000 2.173 110 R HA 0.114 4.294 4.340 -0.267 0.000 0.208 110 R C -0.264 176.036 176.300 0.000 0.000 1.035 110 R CA 0.287 56.384 56.100 -0.005 0.000 1.004 110 R CB 0.288 30.582 30.300 -0.010 0.000 0.917 110 R HN 0.174 nan 8.270 nan 0.000 0.462 111 L N 0.149 121.371 121.223 -0.000 0.000 2.543 111 L HA 0.355 4.535 4.340 -0.267 0.000 0.265 111 L C -1.731 175.152 176.870 0.021 0.000 0.945 111 L CA -0.152 54.693 54.840 0.009 0.000 0.869 111 L CB 2.447 44.499 42.059 -0.011 0.000 1.294 111 L HN -0.164 nan 8.230 nan 0.000 0.405 112 T N 4.303 118.886 114.554 0.048 0.000 2.786 112 T HA 0.760 4.950 4.350 -0.267 0.000 0.283 112 T C -0.990 173.767 174.700 0.094 0.000 0.992 112 T CA -0.406 61.738 62.100 0.072 0.000 0.954 112 T CB 1.391 70.319 68.868 0.101 0.000 0.934 112 T HN 0.370 nan 8.240 nan 0.000 0.440 113 V N 6.215 126.184 119.914 0.092 0.000 2.577 113 V HA 0.405 4.365 4.120 -0.267 0.000 0.303 113 V C -2.404 173.766 176.094 0.126 0.000 1.042 113 V CA -2.298 60.072 62.300 0.118 0.000 0.872 113 V CB 2.057 33.953 31.823 0.121 0.000 0.998 113 V HN 0.630 nan 8.190 nan 0.000 0.423 114 P HA 0.168 nan 4.420 nan 0.000 0.270 114 P C -0.259 177.130 177.300 0.147 0.000 1.223 114 P CA -0.014 63.192 63.100 0.176 0.000 0.785 114 P CB 0.480 32.335 31.700 0.259 0.000 0.923 115 A N 2.733 125.638 122.820 0.142 0.000 2.548 115 A HA -0.023 4.137 4.320 -0.267 0.000 0.247 115 A C -0.188 177.475 177.584 0.131 0.000 1.067 115 A CA 0.076 52.194 52.037 0.136 0.000 0.757 115 A CB -1.073 17.997 19.000 0.118 0.000 0.996 115 A HN 0.575 nan 8.150 nan 0.000 0.504 116 Y N 2.526 122.851 120.300 0.041 0.000 2.805 116 Y HA 0.114 4.502 4.550 -0.270 0.000 0.331 116 Y C 0.994 176.902 175.900 0.014 0.000 1.241 116 Y CA 1.688 59.802 58.100 0.024 0.000 1.546 116 Y CB 0.174 38.648 38.460 0.022 0.000 1.248 116 Y HN 1.038 nan 8.280 nan 0.000 0.559 117 D N 2.992 123.032 120.400 -0.601 0.000 3.076 117 D HA -0.324 4.156 4.640 -0.267 0.000 0.218 117 D C 0.993 177.169 176.300 -0.207 0.000 1.156 117 D CA 1.608 55.312 54.000 -0.494 0.000 0.921 117 D CB -1.314 39.190 40.800 -0.493 0.000 1.113 117 D HN 0.816 nan 8.370 nan 0.000 0.418 118 M N -1.228 118.290 119.600 -0.138 0.000 2.296 118 M HA -0.033 4.287 4.480 -0.267 0.000 0.265 118 M C 1.649 177.865 176.300 -0.141 0.000 1.064 118 M CA 1.211 56.444 55.300 -0.112 0.000 1.109 118 M CB -0.201 32.386 32.600 -0.022 0.000 1.396 118 M HN -0.052 nan 8.290 nan 0.000 0.430 119 K N 0.750 121.047 120.400 -0.173 0.000 2.442 119 K HA 0.019 4.179 4.320 -0.267 0.000 0.198 119 K C 0.626 177.198 176.600 -0.047 0.000 1.042 119 K CA 0.631 56.800 56.287 -0.197 0.000 0.958 119 K CB -0.225 32.071 32.500 -0.340 0.000 0.766 119 K HN 0.506 nan 8.250 nan 0.000 0.474 120 N N 0.795 119.470 118.700 -0.042 0.000 2.214 120 N HA 0.046 4.626 4.740 -0.267 0.000 0.214 120 N C -0.611 175.000 175.510 0.167 0.000 1.132 120 N CA 0.150 53.242 53.050 0.070 0.000 0.856 120 N CB 0.747 39.201 38.487 -0.056 0.000 1.020 120 N HN 0.049 nan 8.380 nan 0.000 0.509 121 R N -0.024 120.459 120.500 -0.028 0.000 2.310 121 R HA 0.318 4.498 4.340 -0.267 0.000 0.316 121 R C 1.154 177.127 176.300 -0.544 0.000 1.004 121 R CA -0.344 55.567 56.100 -0.315 0.000 0.900 121 R CB 1.057 30.956 30.300 -0.669 0.000 1.152 121 R HN -0.027 nan 8.270 nan 0.000 0.513 122 G N 2.627 111.214 108.800 -0.356 0.000 2.422 122 G HA2 -0.279 3.521 3.960 -0.267 0.000 0.218 122 G HA3 -0.279 3.521 3.960 -0.267 0.000 0.218 122 G C 1.113 175.861 174.900 -0.253 0.000 1.146 122 G CA 0.466 45.214 45.100 -0.588 0.000 0.769 122 G HN 0.666 nan 8.290 nan 0.000 0.547 123 F N -0.684 119.245 119.950 -0.035 0.000 2.494 123 F HA 0.290 4.659 4.527 -0.264 0.000 0.298 123 F C 2.246 178.022 175.800 -0.041 0.000 1.106 123 F CA 0.599 58.596 58.000 -0.006 0.000 1.452 123 F CB -0.212 38.810 39.000 0.037 0.000 1.085 123 F HN 0.076 nan 8.300 nan 0.000 0.569 124 M N -0.153 119.116 119.600 -0.550 0.000 2.691 124 M HA 0.132 4.452 4.480 -0.267 0.000 0.261 124 M C 2.092 178.231 176.300 -0.269 0.000 1.227 124 M CA 0.670 55.768 55.300 -0.336 0.000 1.197 124 M CB -0.096 32.250 32.600 -0.423 0.000 1.294 124 M HN 0.215 nan 8.290 nan 0.000 0.508 125 L N -1.323 119.655 121.223 -0.407 0.000 2.056 125 L HA -0.161 4.019 4.340 -0.267 0.000 0.207 125 L C 2.124 178.767 176.870 -0.380 0.000 1.078 125 L CA 1.556 56.138 54.840 -0.431 0.000 0.749 125 L CB -0.518 41.129 42.059 -0.688 0.000 0.901 125 L HN 0.421 nan 8.230 nan 0.000 0.433 126 W N 0.643 121.726 121.300 -0.363 0.000 2.354 126 W HA -0.126 4.376 4.660 -0.263 0.000 0.315 126 W C -0.230 176.136 176.519 -0.256 0.000 1.206 126 W CA 0.559 57.721 57.345 -0.306 0.000 1.290 126 W CB -1.570 27.643 29.460 -0.411 0.000 1.152 126 W HN 0.097 nan 8.180 nan 0.000 0.489 127 P HA -0.200 nan 4.420 nan 0.000 0.217 127 P C 1.672 179.011 177.300 0.065 0.000 1.150 127 P CA 1.276 64.347 63.100 -0.048 0.000 0.832 127 P CB -0.274 31.426 31.700 0.001 0.000 0.787 128 L N -1.256 119.961 121.223 -0.010 0.000 2.083 128 L HA -0.117 4.063 4.340 -0.267 0.000 0.209 128 L C 2.175 179.012 176.870 -0.056 0.000 1.083 128 L CA 1.733 56.527 54.840 -0.077 0.000 0.752 128 L CB -1.480 40.475 42.059 -0.174 0.000 0.899 128 L HN -0.130 nan 8.230 nan 0.000 0.433 129 F N 0.467 120.342 119.950 -0.124 0.000 2.234 129 F HA -0.166 4.200 4.527 -0.269 0.000 0.299 129 F C 2.436 178.251 175.800 0.024 0.000 1.087 129 F CA 1.781 59.735 58.000 -0.078 0.000 1.340 129 F CB -0.264 38.679 39.000 -0.095 0.000 1.031 129 F HN 0.366 nan 8.300 nan 0.000 0.500 130 E N 0.760 120.985 120.200 0.041 0.000 2.110 130 E HA -0.226 3.964 4.350 -0.267 0.000 0.193 130 E C 2.102 178.649 176.600 -0.088 0.000 0.988 130 E CA 1.947 58.346 56.400 -0.002 0.000 0.804 130 E CB -0.357 29.465 29.700 0.204 0.000 0.745 130 E HN 0.695 nan 8.360 nan 0.000 0.458 131 I N -3.381 117.159 120.570 -0.050 0.000 3.645 131 I HA 0.339 4.349 4.170 -0.267 0.000 0.300 131 I C 0.782 176.865 176.117 -0.057 0.000 1.260 131 I CA 0.204 61.490 61.300 -0.023 0.000 1.365 131 I CB 0.806 38.844 38.000 0.063 0.000 1.077 131 I HN 0.014 nan 8.210 nan 0.000 0.439 132 A N 1.725 124.456 122.820 -0.149 0.000 3.370 132 A HA 0.561 4.721 4.320 -0.267 0.000 0.295 132 A C -2.133 175.311 177.584 -0.234 0.000 1.030 132 A CA -0.810 51.125 52.037 -0.169 0.000 0.883 132 A CB -0.116 18.740 19.000 -0.239 0.000 1.191 132 A HN 0.045 nan 8.150 nan 0.000 0.507 133 P HA -0.133 nan 4.420 nan 0.000 0.219 133 P C 0.866 178.125 177.300 -0.068 0.000 1.146 133 P CA 1.264 64.084 63.100 -0.467 0.000 0.808 133 P CB 0.389 31.768 31.700 -0.534 0.000 0.779 134 E N -0.857 119.304 120.200 -0.066 0.000 2.465 134 E HA 0.085 4.275 4.350 -0.267 0.000 0.191 134 E C 0.741 177.329 176.600 -0.020 0.000 1.053 134 E CA -0.381 56.014 56.400 -0.007 0.000 0.869 134 E CB -0.395 29.297 29.700 -0.012 0.000 0.977 134 E HN 0.313 nan 8.360 nan 0.000 0.483 135 L N 1.552 122.732 121.223 -0.071 0.000 2.525 135 L HA -0.010 4.170 4.340 -0.267 0.000 0.278 135 L C -0.511 176.296 176.870 -0.105 0.000 1.218 135 L CA 0.082 54.833 54.840 -0.149 0.000 0.878 135 L CB 0.532 42.394 42.059 -0.328 0.000 1.127 135 L HN -0.257 nan 8.230 nan 0.000 0.492 136 V N 5.408 125.257 119.914 -0.107 0.000 2.588 136 V HA 0.352 4.312 4.120 -0.267 0.000 0.304 136 V C -0.157 175.904 176.094 -0.054 0.000 1.042 136 V CA -0.621 61.675 62.300 -0.006 0.000 0.877 136 V CB 1.512 33.357 31.823 0.037 0.000 0.996 136 V HN 0.498 nan 8.190 nan 0.000 0.425 137 F N 4.911 124.851 119.950 -0.017 0.000 2.444 137 F HA 0.290 4.672 4.527 -0.241 0.000 0.331 137 F C -0.994 174.811 175.800 0.007 0.000 1.167 137 F CA -1.499 56.496 58.000 -0.009 0.000 1.262 137 F CB 0.169 39.156 39.000 -0.021 0.000 1.196 137 F HN 0.349 nan 8.300 nan 0.000 0.583 138 P HA -0.193 nan 4.420 nan 0.000 0.217 138 P C 0.733 178.097 177.300 0.106 0.000 1.148 138 P CA 1.636 64.809 63.100 0.121 0.000 0.828 138 P CB -0.065 31.706 31.700 0.118 0.000 0.783 139 D N -1.893 118.579 120.400 0.120 0.000 2.336 139 D HA 0.053 4.533 4.640 -0.267 0.000 0.229 139 D C 1.434 177.771 176.300 0.062 0.000 1.061 139 D CA 0.644 54.686 54.000 0.069 0.000 0.875 139 D CB -0.938 39.884 40.800 0.036 0.000 0.904 139 D HN 0.257 nan 8.370 nan 0.000 0.525 140 G N 0.411 109.265 108.800 0.090 0.000 2.225 140 G HA2 -0.335 3.465 3.960 -0.267 0.000 0.254 140 G HA3 -0.335 3.465 3.960 -0.267 0.000 0.254 140 G C 0.092 175.042 174.900 0.084 0.000 0.988 140 G CA 0.167 45.311 45.100 0.073 0.000 0.625 140 G HN 0.570 nan 8.290 nan 0.000 0.527 141 E N 0.900 121.155 120.200 0.092 0.000 2.366 141 E HA 0.462 4.652 4.350 -0.267 0.000 0.266 141 E C 0.888 177.600 176.600 0.186 0.000 1.015 141 E CA -0.232 56.207 56.400 0.064 0.000 0.906 141 E CB 0.116 29.773 29.700 -0.072 0.000 0.979 141 E HN 0.427 nan 8.360 nan 0.000 0.443 142 M N 5.206 124.881 119.600 0.125 0.000 2.180 142 M HA 0.075 4.395 4.480 -0.267 0.000 0.358 142 M C 0.952 177.354 176.300 0.171 0.000 1.233 142 M CA -0.531 54.859 55.300 0.149 0.000 1.114 142 M CB 1.104 33.758 32.600 0.090 0.000 1.594 142 M HN 0.643 nan 8.290 nan 0.000 0.467 143 L N 4.797 126.153 121.223 0.222 0.000 2.013 143 L HA -0.212 3.968 4.340 -0.267 0.000 0.212 143 L C 2.635 179.525 176.870 0.034 0.000 1.073 143 L CA 2.127 57.084 54.840 0.195 0.000 0.753 143 L CB -0.595 41.549 42.059 0.142 0.000 0.890 143 L HN 0.813 nan 8.230 nan 0.000 0.432 144 R N -0.920 119.633 120.500 0.088 0.000 2.105 144 R HA -0.254 3.926 4.340 -0.267 0.000 0.239 144 R C 2.160 178.508 176.300 0.080 0.000 1.135 144 R CA 1.723 57.849 56.100 0.043 0.000 0.967 144 R CB -0.828 29.593 30.300 0.203 0.000 0.861 144 R HN 0.452 nan 8.270 nan 0.000 0.442 145 Q N 1.366 121.214 119.800 0.080 0.000 2.046 145 Q HA -0.030 4.150 4.340 -0.267 0.000 0.200 145 Q C 2.088 178.107 176.000 0.032 0.000 0.975 145 Q CA 1.855 57.700 55.803 0.070 0.000 0.836 145 Q CB -0.141 28.616 28.738 0.030 0.000 0.896 145 Q HN 0.525 nan 8.270 nan 0.000 0.428 146 I N -0.007 120.547 120.570 -0.025 0.000 2.264 146 I HA -0.279 3.731 4.170 -0.267 0.000 0.248 146 I C 1.899 178.001 176.117 -0.025 0.000 1.111 146 I CA 0.961 62.231 61.300 -0.049 0.000 1.382 146 I CB -0.263 37.682 38.000 -0.092 0.000 1.060 146 I HN 0.235 nan 8.210 nan 0.000 0.418 147 L N -0.429 120.688 121.223 -0.177 0.000 2.291 147 L HA -0.168 4.012 4.340 -0.267 0.000 0.214 147 L C 2.366 179.116 176.870 -0.200 0.000 1.120 147 L CA 0.815 55.452 54.840 -0.339 0.000 0.799 147 L CB -0.640 40.868 42.059 -0.918 0.000 0.925 147 L HN 0.374 nan 8.230 nan 0.000 0.446 148 H N -1.104 117.917 119.070 -0.082 0.000 2.525 148 H HA 0.030 4.426 4.556 -0.268 0.000 0.275 148 H C 2.093 177.404 175.328 -0.028 0.000 0.984 148 H CA 1.749 57.778 56.048 -0.033 0.000 1.264 148 H CB 0.485 30.226 29.762 -0.035 0.000 1.432 148 H HN 0.405 nan 8.280 nan 0.000 0.549 149 T N -2.247 112.340 114.554 0.055 0.000 2.969 149 T HA 0.212 4.402 4.350 -0.267 0.000 0.250 149 T C 0.992 175.633 174.700 -0.098 0.000 1.021 149 T CA -0.307 61.786 62.100 -0.012 0.000 1.003 149 T CB 0.762 69.615 68.868 -0.025 0.000 1.040 149 T HN -0.005 nan 8.240 nan 0.000 0.492 150 R N 1.287 121.688 120.500 -0.166 0.000 2.474 150 R HA 0.755 4.935 4.340 -0.267 0.000 0.295 150 R C -0.660 175.264 176.300 -0.627 0.000 0.980 150 R CA -0.637 55.204 56.100 -0.431 0.000 0.934 150 R CB 1.474 31.417 30.300 -0.594 0.000 1.101 150 R HN 0.314 nan 8.270 nan 0.000 0.469 151 A N 3.490 125.964 122.820 -0.577 0.000 2.354 151 A HA 0.517 4.677 4.320 -0.267 0.000 0.281 151 A C -0.879 176.357 177.584 -0.580 0.000 1.174 151 A CA -0.109 51.688 52.037 -0.400 0.000 0.828 151 A CB -0.033 18.845 19.000 -0.203 0.000 1.099 151 A HN 0.532 nan 8.150 nan 0.000 0.516 152 F N 0.772 120.752 119.950 0.051 0.000 2.577 152 F HA 0.365 4.733 4.527 -0.266 0.000 0.318 152 F C 0.163 176.030 175.800 0.111 0.000 1.065 152 F CA -0.875 57.178 58.000 0.089 0.000 0.929 152 F CB 1.468 40.556 39.000 0.147 0.000 1.237 152 F HN 0.503 nan 8.300 nan 0.000 0.468 153 D N 1.086 121.677 120.400 0.319 0.000 2.368 153 D HA 0.077 4.557 4.640 -0.267 0.000 0.240 153 D C -0.157 176.269 176.300 0.209 0.000 1.169 153 D CA -0.051 54.076 54.000 0.212 0.000 0.906 153 D CB 0.590 41.500 40.800 0.184 0.000 1.187 153 D HN 0.330 nan 8.370 nan 0.000 0.435 154 K N 0.386 120.864 120.400 0.129 0.000 2.448 154 K HA 0.163 4.323 4.320 -0.267 0.000 0.278 154 K C -0.378 176.272 176.600 0.084 0.000 1.009 154 K CA -0.268 56.066 56.287 0.079 0.000 0.995 154 K CB 0.450 32.977 32.500 0.045 0.000 0.917 154 K HN 0.153 nan 8.250 nan 0.000 0.481 155 L N 4.597 125.837 121.223 0.027 0.000 2.388 155 L HA 0.296 4.476 4.340 -0.267 0.000 0.267 155 L C -1.127 175.801 176.870 0.097 0.000 0.995 155 L CA -0.433 54.456 54.840 0.082 0.000 0.864 155 L CB 0.791 42.891 42.059 0.068 0.000 1.216 155 L HN 0.485 nan 8.230 nan 0.000 0.430 156 N N 3.425 122.200 118.700 0.124 0.000 2.515 156 N HA 0.320 4.900 4.740 -0.267 0.000 0.279 156 N C -0.402 175.204 175.510 0.160 0.000 1.164 156 N CA -0.364 52.743 53.050 0.095 0.000 0.982 156 N CB 1.197 39.703 38.487 0.032 0.000 1.170 156 N HN 0.478 nan 8.380 nan 0.000 0.474 157 K N 0.186 120.603 120.400 0.029 0.000 2.168 157 K HA 0.088 4.248 4.320 -0.267 0.000 0.258 157 K C 0.602 177.239 176.600 0.062 0.000 1.010 157 K CA -0.483 55.744 56.287 -0.100 0.000 0.929 157 K CB 1.194 33.549 32.500 -0.242 0.000 0.998 157 K HN 0.479 nan 8.250 nan 0.000 0.479 158 W N 0.000 121.275 121.300 -0.041 0.000 2.388 158 W HA 0.000 4.501 4.660 -0.265 0.000 0.303 158 W CA 0.000 57.370 57.345 0.041 0.000 1.226 158 W CB 0.000 29.536 29.460 0.126 0.000 1.126 158 W HN 0.000 nan 8.180 nan 0.000 0.535