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 3bcy_1_A DATA FIRST_RESID 16 DATA SEQUENCE TEDGETVKVF EDLQGFETFI ANETEDDDFD HLHCKLNYYP PFVLHESHED DATA SEQUENCE PEKISDAANS HSKKFVRHLH QHIEKHLLKD IKQAVRKPEL KFHEKSKEET DATA SEQUENCE FDKITWHYGE ETEYHGRPFK IDVQVVCTHE DAXVFVDYKT HPVGAN 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 16 T HA 0.000 nan 4.350 nan 0.000 0.228 16 T C 0.000 174.583 174.700 -0.194 0.000 1.109 16 T CA 0.000 61.996 62.100 -0.173 0.000 1.349 16 T CB 0.000 68.651 68.868 -0.361 0.000 0.612 17 E N 1.600 121.678 120.200 -0.203 0.000 2.242 17 E HA 0.486 4.845 4.350 0.014 0.000 0.275 17 E C -1.038 175.441 176.600 -0.202 0.000 1.002 17 E CA -0.594 55.713 56.400 -0.155 0.000 0.841 17 E CB 1.294 30.933 29.700 -0.102 0.000 1.109 17 E HN 0.670 nan 8.360 nan 0.000 0.394 18 D N 1.026 121.338 120.400 -0.148 0.000 2.454 18 D HA 0.245 4.894 4.640 0.014 0.000 0.225 18 D C 1.092 177.337 176.300 -0.092 0.000 1.081 18 D CA -0.256 53.660 54.000 -0.139 0.000 0.864 18 D CB 1.274 42.007 40.800 -0.112 0.000 1.040 18 D HN 0.605 nan 8.370 nan 0.000 0.517 19 G N 1.271 110.017 108.800 -0.090 0.000 2.403 19 G HA2 -0.197 3.772 3.960 0.014 0.000 0.216 19 G HA3 -0.197 3.772 3.960 0.014 0.000 0.216 19 G C 1.204 176.080 174.900 -0.040 0.000 1.154 19 G CA 0.645 45.712 45.100 -0.055 0.000 0.784 19 G HN 0.332 nan 8.290 nan 0.000 0.538 20 E N -2.169 118.003 120.200 -0.047 0.000 3.155 20 E HA 0.065 4.423 4.350 0.014 0.000 0.208 20 E C 1.171 177.759 176.600 -0.021 0.000 1.060 20 E CA 1.210 57.595 56.400 -0.024 0.000 1.522 20 E CB 0.487 30.182 29.700 -0.008 0.000 1.433 20 E HN 0.167 nan 8.360 nan 0.000 0.709 21 T N -0.245 114.292 114.554 -0.029 0.000 3.824 21 T HA 0.241 4.599 4.350 0.014 0.000 0.308 21 T C -1.221 173.463 174.700 -0.027 0.000 0.879 21 T CA 0.108 62.202 62.100 -0.010 0.000 0.882 21 T CB -0.250 68.632 68.868 0.024 0.000 1.185 21 T HN -0.092 nan 8.240 nan 0.000 0.730 22 V N 2.466 122.327 119.914 -0.089 0.000 2.540 22 V HA 0.548 4.677 4.120 0.014 0.000 0.302 22 V C -0.165 175.809 176.094 -0.200 0.000 1.035 22 V CA -1.062 61.140 62.300 -0.164 0.000 0.873 22 V CB 1.922 33.554 31.823 -0.318 0.000 0.992 22 V HN 0.219 nan 8.190 nan 0.000 0.428 23 K N 2.537 122.767 120.400 -0.282 0.000 2.249 23 K HA 0.545 4.873 4.320 0.014 0.000 0.280 23 K C -0.923 175.419 176.600 -0.430 0.000 1.033 23 K CA -0.337 55.660 56.287 -0.483 0.000 0.946 23 K CB 1.542 33.540 32.500 -0.837 0.000 1.005 23 K HN 0.469 nan 8.250 nan 0.000 0.469 24 V N 5.358 125.007 119.914 -0.441 0.000 2.326 24 V HA 0.274 4.402 4.120 0.014 0.000 0.281 24 V C -0.559 175.334 176.094 -0.335 0.000 1.015 24 V CA -0.758 61.398 62.300 -0.239 0.000 0.823 24 V CB -0.066 31.694 31.823 -0.106 0.000 1.009 24 V HN 0.537 nan 8.190 nan 0.000 0.436 25 F N 2.029 121.971 119.950 -0.013 0.000 2.370 25 F HA 0.410 4.945 4.527 0.014 0.000 0.324 25 F C 1.441 177.207 175.800 -0.056 0.000 1.116 25 F CA -0.301 57.687 58.000 -0.019 0.000 1.123 25 F CB 1.194 40.222 39.000 0.047 0.000 1.238 25 F HN 0.450 nan 8.300 nan 0.000 0.536 26 E N -0.276 120.011 120.200 0.144 0.000 2.511 26 E HA 0.082 4.440 4.350 0.014 0.000 0.209 26 E C -1.021 175.575 176.600 -0.006 0.000 0.986 26 E CA 0.096 56.521 56.400 0.040 0.000 0.974 26 E CB 0.411 30.131 29.700 0.032 0.000 1.030 26 E HN 0.735 nan 8.360 nan 0.000 0.490 27 D N -1.877 118.516 120.400 -0.012 0.000 2.602 27 D HA 0.181 4.830 4.640 0.014 0.000 0.236 27 D C 0.621 176.822 176.300 -0.164 0.000 1.209 27 D CA -0.701 53.231 54.000 -0.113 0.000 0.831 27 D CB 0.881 41.662 40.800 -0.031 0.000 1.478 27 D HN -0.222 nan 8.370 nan 0.000 0.438 28 L N -0.222 120.856 121.223 -0.242 0.000 2.042 28 L HA -0.203 4.145 4.340 0.014 0.000 0.210 28 L C 2.433 179.269 176.870 -0.057 0.000 1.076 28 L CA 1.516 56.255 54.840 -0.169 0.000 0.749 28 L CB -0.368 41.607 42.059 -0.140 0.000 0.893 28 L HN 0.598 nan 8.230 nan 0.000 0.432 29 Q N 0.268 120.033 119.800 -0.058 0.000 2.061 29 Q HA -0.169 4.180 4.340 0.014 0.000 0.204 29 Q C 2.084 178.030 176.000 -0.090 0.000 0.984 29 Q CA 2.210 57.982 55.803 -0.051 0.000 0.846 29 Q CB -0.663 28.059 28.738 -0.026 0.000 0.902 29 Q HN 0.408 nan 8.270 nan 0.000 0.421 30 G N -0.547 108.198 108.800 -0.092 0.000 2.418 30 G HA2 -0.272 3.696 3.960 0.014 0.000 0.217 30 G HA3 -0.272 3.696 3.960 0.014 0.000 0.217 30 G C 1.309 175.757 174.900 -0.753 0.000 1.158 30 G CA 0.687 45.669 45.100 -0.198 0.000 0.771 30 G HN 0.459 nan 8.290 nan 0.000 0.545 31 F N 1.321 120.728 119.950 -0.905 0.000 2.075 31 F HA -0.028 4.507 4.527 0.013 0.000 0.297 31 F C 2.567 178.083 175.800 -0.474 0.000 1.113 31 F CA 2.095 59.559 58.000 -0.894 0.000 1.218 31 F CB -0.079 38.668 39.000 -0.422 0.000 0.984 31 F HN 0.166 nan 8.300 nan 0.000 0.472 32 E N -0.356 119.696 120.200 -0.246 0.000 2.077 32 E HA -0.172 4.186 4.350 0.014 0.000 0.193 32 E C 2.130 178.561 176.600 -0.280 0.000 0.989 32 E CA 1.794 58.027 56.400 -0.279 0.000 0.800 32 E CB -0.250 29.383 29.700 -0.111 0.000 0.746 32 E HN 0.409 nan 8.360 nan 0.000 0.452 33 T N 0.870 115.293 114.554 -0.217 0.000 2.746 33 T HA -0.145 4.214 4.350 0.014 0.000 0.267 33 T C 1.476 176.083 174.700 -0.154 0.000 1.039 33 T CA 1.132 63.141 62.100 -0.152 0.000 1.142 33 T CB -0.452 68.364 68.868 -0.087 0.000 0.866 33 T HN 0.192 nan 8.240 nan 0.000 0.444 34 F N 1.848 121.583 119.950 -0.358 0.000 2.065 34 F HA -0.120 4.415 4.527 0.013 0.000 0.298 34 F C 1.955 177.605 175.800 -0.250 0.000 1.112 34 F CA 1.122 58.965 58.000 -0.261 0.000 1.212 34 F CB -0.555 38.251 39.000 -0.323 0.000 0.975 34 F HN 0.105 nan 8.300 nan 0.000 0.476 35 I N 0.080 120.387 120.570 -0.438 0.000 2.226 35 I HA -0.312 3.867 4.170 0.014 0.000 0.245 35 I C 2.684 178.571 176.117 -0.383 0.000 1.100 35 I CA 1.230 62.228 61.300 -0.504 0.000 1.374 35 I CB -1.037 36.551 38.000 -0.688 0.000 1.057 35 I HN 0.246 nan 8.210 nan 0.000 0.413 36 A N 1.086 123.718 122.820 -0.313 0.000 1.877 36 A HA -0.212 4.116 4.320 0.014 0.000 0.216 36 A C 2.080 179.546 177.584 -0.196 0.000 1.186 36 A CA 2.004 53.905 52.037 -0.226 0.000 0.620 36 A CB -0.676 18.220 19.000 -0.174 0.000 0.822 36 A HN 0.403 nan 8.150 nan 0.000 0.443 37 N N 0.021 118.596 118.700 -0.208 0.000 2.188 37 N HA -0.102 4.647 4.740 0.014 0.000 0.184 37 N C 1.513 176.909 175.510 -0.190 0.000 1.018 37 N CA 1.243 54.196 53.050 -0.161 0.000 0.858 37 N CB -0.296 38.114 38.487 -0.128 0.000 0.989 37 N HN 0.466 nan 8.380 nan 0.000 0.426 38 E N 0.052 120.053 120.200 -0.332 0.000 2.208 38 E HA -0.005 4.354 4.350 0.014 0.000 0.193 38 E C 1.575 178.104 176.600 -0.118 0.000 0.988 38 E CA 0.623 56.847 56.400 -0.294 0.000 0.828 38 E CB -0.257 29.134 29.700 -0.516 0.000 0.763 38 E HN 0.353 nan 8.360 nan 0.000 0.478 39 T N 1.150 115.631 114.554 -0.122 0.000 2.737 39 T HA -0.167 4.192 4.350 0.014 0.000 0.265 39 T C 1.828 176.551 174.700 0.038 0.000 1.038 39 T CA 1.580 63.650 62.100 -0.049 0.000 1.144 39 T CB -0.122 68.612 68.868 -0.223 0.000 0.866 39 T HN 0.121 nan 8.240 nan 0.000 0.434 40 E N 1.581 121.777 120.200 -0.006 0.000 2.160 40 E HA -0.152 4.206 4.350 0.014 0.000 0.195 40 E C 1.090 177.740 176.600 0.082 0.000 0.991 40 E CA 1.179 57.608 56.400 0.048 0.000 0.810 40 E CB -0.301 29.403 29.700 0.006 0.000 0.742 40 E HN 0.280 nan 8.360 nan 0.000 0.466 41 D N -0.004 120.425 120.400 0.048 0.000 2.319 41 D HA 0.032 4.681 4.640 0.014 0.000 0.230 41 D C -0.090 176.263 176.300 0.089 0.000 1.094 41 D CA 0.657 54.686 54.000 0.048 0.000 0.856 41 D CB -0.033 40.766 40.800 -0.002 0.000 0.915 41 D HN 0.206 nan 8.370 nan 0.000 0.517 42 D N 0.210 120.727 120.400 0.194 0.000 3.041 42 D HA -0.161 4.487 4.640 0.014 0.000 0.220 42 D C -0.289 176.036 176.300 0.042 0.000 1.157 42 D CA 0.644 54.815 54.000 0.285 0.000 0.876 42 D CB -0.669 40.260 40.800 0.215 0.000 1.107 42 D HN 0.127 nan 8.370 nan 0.000 0.422 43 D N -1.183 119.214 120.400 -0.005 0.000 2.368 43 D HA 0.124 4.772 4.640 0.014 0.000 0.218 43 D C 1.747 177.898 176.300 -0.249 0.000 1.112 43 D CA -0.115 53.803 54.000 -0.137 0.000 0.834 43 D CB -0.554 40.210 40.800 -0.060 0.000 0.953 43 D HN 0.533 nan 8.370 nan 0.000 0.505 44 F N 1.190 121.028 119.950 -0.188 0.000 2.269 44 F HA -0.086 4.449 4.527 0.014 0.000 0.301 44 F C 1.463 176.949 175.800 -0.523 0.000 1.082 44 F CA 0.693 58.487 58.000 -0.343 0.000 1.360 44 F CB -0.570 38.143 39.000 -0.478 0.000 1.041 44 F HN -0.173 nan 8.300 nan 0.000 0.512 45 D N -1.712 118.037 120.400 -1.086 0.000 2.339 45 D HA -0.075 4.573 4.640 0.014 0.000 0.217 45 D C 0.274 176.251 176.300 -0.537 0.000 1.050 45 D CA 0.419 53.947 54.000 -0.787 0.000 0.856 45 D CB -0.941 39.379 40.800 -0.801 0.000 0.922 45 D HN 0.463 nan 8.370 nan 0.000 0.518 46 H N 0.355 119.317 119.070 -0.181 0.000 2.616 46 H HA 0.352 4.916 4.556 0.014 0.000 0.229 46 H C -0.516 174.849 175.328 0.062 0.000 1.418 46 H CA -0.335 55.698 56.048 -0.024 0.000 1.248 46 H CB 0.517 30.257 29.762 -0.037 0.000 1.822 46 H HN 0.042 nan 8.280 nan 0.000 0.522 47 L N 0.899 122.241 121.223 0.197 0.000 2.333 47 L HA 0.425 4.773 4.340 0.014 0.000 0.269 47 L C -0.325 176.800 176.870 0.426 0.000 1.010 47 L CA -0.812 54.222 54.840 0.323 0.000 0.818 47 L CB 2.077 44.359 42.059 0.372 0.000 1.306 47 L HN 0.301 nan 8.230 nan 0.000 0.430 48 H N 1.758 121.056 119.070 0.380 0.000 3.179 48 H HA 0.475 5.039 4.556 0.014 0.000 0.331 48 H C -1.419 174.140 175.328 0.384 0.000 1.013 48 H CA -1.227 55.029 56.048 0.346 0.000 1.430 48 H CB 1.359 31.263 29.762 0.237 0.000 1.895 48 H HN 0.821 nan 8.280 nan 0.000 0.468 49 C N 3.020 122.658 119.300 0.563 0.000 3.241 49 C HA 0.863 5.332 4.460 0.014 0.000 0.312 49 C C -1.044 174.240 174.990 0.491 0.000 1.350 49 C CA -1.052 58.185 59.018 0.365 0.000 1.415 49 C CB 1.630 29.625 27.740 0.425 0.000 1.770 49 C HN 0.782 nan 8.230 nan 0.000 0.466 50 K N 0.203 120.830 120.400 0.379 0.000 2.350 50 K HA 0.874 5.202 4.320 0.014 0.000 0.241 50 K C -1.697 175.103 176.600 0.332 0.000 0.994 50 K CA -0.627 55.867 56.287 0.346 0.000 0.839 50 K CB 2.129 34.742 32.500 0.188 0.000 1.244 50 K HN 0.652 nan 8.250 nan 0.000 0.443 51 L N 1.586 122.869 121.223 0.101 0.000 2.476 51 L HA 0.479 4.828 4.340 0.014 0.000 0.269 51 L C -2.058 174.810 176.870 -0.003 0.000 0.965 51 L CA -0.374 54.414 54.840 -0.086 0.000 0.845 51 L CB 1.769 43.399 42.059 -0.715 0.000 1.259 51 L HN 0.505 nan 8.230 nan 0.000 0.403 52 N N 5.298 124.003 118.700 0.007 0.000 2.399 52 N HA 0.684 5.433 4.740 0.014 0.000 0.280 52 N C -1.515 173.971 175.510 -0.039 0.000 1.008 52 N CA -0.160 52.827 53.050 -0.104 0.000 0.894 52 N CB 1.544 39.932 38.487 -0.166 0.000 1.273 52 N HN 0.714 nan 8.380 nan 0.000 0.486 53 Y N -1.224 118.809 120.300 -0.445 0.000 2.713 53 Y HA 0.540 5.097 4.550 0.013 0.000 0.335 53 Y C -1.685 173.927 175.900 -0.480 0.000 1.222 53 Y CA -1.464 56.401 58.100 -0.391 0.000 1.061 53 Y CB 0.865 39.198 38.460 -0.212 0.000 1.314 53 Y HN 0.187 nan 8.280 nan 0.000 0.453 54 Y N 2.810 122.940 120.300 -0.282 0.000 2.313 54 Y HA 0.471 5.028 4.550 0.013 0.000 0.332 54 Y C -2.231 173.312 175.900 -0.595 0.000 1.071 54 Y CA -2.455 55.397 58.100 -0.414 0.000 1.169 54 Y CB 0.856 39.158 38.460 -0.264 0.000 1.192 54 Y HN 0.274 nan 8.280 nan 0.000 0.487 55 P HA 0.069 nan 4.420 nan 0.000 0.271 55 P C -2.324 174.602 177.300 -0.624 0.000 1.218 55 P CA -1.457 61.198 63.100 -0.741 0.000 0.780 55 P CB 1.089 32.394 31.700 -0.659 0.000 0.901 56 P HA -0.204 nan 4.420 nan 0.000 0.215 56 P C 1.523 178.547 177.300 -0.460 0.000 1.157 56 P CA 1.575 64.398 63.100 -0.461 0.000 0.874 56 P CB -0.617 30.920 31.700 -0.272 0.000 0.790 57 F N -1.145 118.686 119.950 -0.199 0.000 2.161 57 F HA -0.130 4.411 4.527 0.024 0.000 0.300 57 F C 2.000 177.771 175.800 -0.048 0.000 1.089 57 F CA 0.900 58.862 58.000 -0.063 0.000 1.282 57 F CB -1.683 37.271 39.000 -0.077 0.000 1.010 57 F HN -0.218 nan 8.300 nan 0.000 0.485 58 V N 1.180 120.438 119.914 -1.093 0.000 2.548 58 V HA -0.144 3.985 4.120 0.014 0.000 0.249 58 V C 2.204 178.109 176.094 -0.315 0.000 1.055 58 V CA 1.486 63.432 62.300 -0.590 0.000 1.065 58 V CB -0.311 31.203 31.823 -0.514 0.000 0.681 58 V HN 0.529 nan 8.190 nan 0.000 0.462 59 L N -0.850 120.148 121.223 -0.376 0.000 2.109 59 L HA -0.130 4.218 4.340 0.014 0.000 0.207 59 L C 2.360 179.123 176.870 -0.179 0.000 1.086 59 L CA 1.745 56.408 54.840 -0.295 0.000 0.760 59 L CB -0.670 41.187 42.059 -0.336 0.000 0.910 59 L HN 0.431 nan 8.230 nan 0.000 0.437 60 H N -0.537 118.460 119.070 -0.121 0.000 2.457 60 H HA -0.111 4.452 4.556 0.013 0.000 0.294 60 H C 1.784 177.047 175.328 -0.109 0.000 1.064 60 H CA 0.800 56.794 56.048 -0.090 0.000 1.330 60 H CB 0.308 30.039 29.762 -0.051 0.000 1.395 60 H HN 0.360 nan 8.280 nan 0.000 0.541 61 E N 0.045 120.259 120.200 0.023 0.000 2.427 61 E HA 0.011 4.369 4.350 0.014 0.000 0.196 61 E C 0.461 177.002 176.600 -0.097 0.000 1.028 61 E CA 0.381 56.773 56.400 -0.015 0.000 0.864 61 E CB 0.493 30.234 29.700 0.068 0.000 0.813 61 E HN 0.194 nan 8.360 nan 0.000 0.514 62 S N -0.121 115.511 115.700 -0.112 0.000 2.902 62 S HA 0.106 4.585 4.470 0.014 0.000 0.250 62 S C -0.512 174.101 174.600 0.023 0.000 1.046 62 S CA -0.456 57.712 58.200 -0.054 0.000 1.069 62 S CB 0.219 63.376 63.200 -0.072 0.000 0.967 62 S HN 0.272 nan 8.310 nan 0.000 0.530 63 H N 2.134 121.194 119.070 -0.018 0.000 2.820 63 H HA -0.115 4.450 4.556 0.015 0.000 0.295 63 H C -0.325 174.986 175.328 -0.028 0.000 1.187 63 H CA 1.025 57.064 56.048 -0.014 0.000 1.144 63 H CB -1.638 28.112 29.762 -0.020 0.000 1.354 63 H HN 0.519 nan 8.280 nan 0.000 0.395 64 E N -0.659 119.550 120.200 0.015 0.000 2.389 64 E HA -0.195 4.163 4.350 0.014 0.000 0.243 64 E C -0.241 176.335 176.600 -0.039 0.000 1.154 64 E CA 1.412 57.798 56.400 -0.023 0.000 0.723 64 E CB -1.108 28.603 29.700 0.018 0.000 1.261 64 E HN 0.693 nan 8.360 nan 0.000 0.390 65 D N -1.029 119.332 120.400 -0.065 0.000 2.616 65 D HA 0.274 4.923 4.640 0.014 0.000 0.238 65 D C -2.113 174.084 176.300 -0.171 0.000 1.354 65 D CA -2.176 51.773 54.000 -0.085 0.000 0.970 65 D CB 1.641 42.421 40.800 -0.033 0.000 1.369 65 D HN -0.293 nan 8.370 nan 0.000 0.585 66 P HA -0.082 nan 4.420 nan 0.000 0.219 66 P C 0.620 177.762 177.300 -0.265 0.000 1.146 66 P CA 0.996 63.824 63.100 -0.454 0.000 0.808 66 P CB 0.386 31.799 31.700 -0.479 0.000 0.779 67 E N -0.577 119.537 120.200 -0.144 0.000 2.478 67 E HA -0.079 4.280 4.350 0.014 0.000 0.198 67 E C 1.183 177.737 176.600 -0.076 0.000 1.046 67 E CA 0.641 56.988 56.400 -0.089 0.000 0.870 67 E CB -0.190 29.476 29.700 -0.057 0.000 0.818 67 E HN 0.359 nan 8.360 nan 0.000 0.527 68 K N 0.268 120.621 120.400 -0.079 0.000 2.373 68 K HA 0.213 4.542 4.320 0.014 0.000 0.202 68 K C 0.108 176.685 176.600 -0.039 0.000 1.025 68 K CA -0.171 56.095 56.287 -0.036 0.000 1.115 68 K CB 0.749 33.258 32.500 0.015 0.000 0.858 68 K HN 0.035 nan 8.250 nan 0.000 0.525 69 I N 1.973 122.480 120.570 -0.105 0.000 2.618 69 I HA -0.077 4.102 4.170 0.014 0.000 0.284 69 I C 0.828 176.903 176.117 -0.070 0.000 1.146 69 I CA -0.022 61.211 61.300 -0.112 0.000 1.425 69 I CB 0.969 38.846 38.000 -0.205 0.000 1.383 69 I HN 0.040 nan 8.210 nan 0.000 0.562 70 S N 4.562 120.239 115.700 -0.038 0.000 2.558 70 S HA -0.045 4.433 4.470 0.014 0.000 0.288 70 S C 1.095 175.661 174.600 -0.056 0.000 1.318 70 S CA -0.469 57.715 58.200 -0.026 0.000 1.056 70 S CB 0.417 63.620 63.200 0.005 0.000 0.853 70 S HN 0.585 nan 8.310 nan 0.000 0.505 71 D N 3.708 124.075 120.400 -0.054 0.000 2.309 71 D HA -0.057 4.592 4.640 0.014 0.000 0.212 71 D C 1.803 178.050 176.300 -0.089 0.000 0.968 71 D CA 1.231 55.183 54.000 -0.080 0.000 0.882 71 D CB -0.247 40.510 40.800 -0.071 0.000 0.918 71 D HN 0.654 nan 8.370 nan 0.000 0.503 72 A N 0.677 123.468 122.820 -0.048 0.000 2.119 72 A HA 0.213 4.541 4.320 0.014 0.000 0.216 72 A C 1.506 179.055 177.584 -0.059 0.000 1.152 72 A CA 0.531 52.554 52.037 -0.024 0.000 0.708 72 A CB -0.008 19.006 19.000 0.023 0.000 0.805 72 A HN 0.144 nan 8.150 nan 0.000 0.460 73 A N 1.338 124.093 122.820 -0.109 0.000 2.797 73 A HA 0.496 4.824 4.320 0.014 0.000 0.296 73 A C 0.124 177.283 177.584 -0.708 0.000 1.580 73 A CA 0.116 52.015 52.037 -0.230 0.000 1.277 73 A CB -1.110 17.852 19.000 -0.063 0.000 1.101 73 A HN 0.810 nan 8.150 nan 0.000 0.562 74 N N -1.490 116.738 118.700 -0.786 0.000 3.308 74 N HA 0.196 4.944 4.740 0.014 0.000 0.276 74 N C 0.535 175.882 175.510 -0.271 0.000 1.533 74 N CA -0.088 52.519 53.050 -0.738 0.000 0.878 74 N CB 0.051 38.346 38.487 -0.319 0.000 1.566 74 N HN 0.180 nan 8.380 nan 0.000 0.546 75 S N -1.902 113.808 115.700 0.016 0.000 2.469 75 S HA -0.188 4.291 4.470 0.014 0.000 0.238 75 S C 0.645 175.388 174.600 0.238 0.000 0.998 75 S CA 0.784 59.125 58.200 0.235 0.000 0.957 75 S CB -1.003 62.307 63.200 0.184 0.000 0.764 75 S HN 0.612 nan 8.310 nan 0.000 0.514 76 H N 0.606 119.660 119.070 -0.027 0.000 2.547 76 H HA 0.262 4.826 4.556 0.014 0.000 0.266 76 H C 0.419 175.749 175.328 0.004 0.000 0.988 76 H CA 0.327 56.329 56.048 -0.077 0.000 1.147 76 H CB 0.206 29.866 29.762 -0.169 0.000 1.365 76 H HN 0.410 nan 8.280 nan 0.000 0.589 77 S N 1.092 116.901 115.700 0.182 0.000 2.422 77 S HA 0.084 4.563 4.470 0.014 0.000 0.308 77 S C 1.214 175.918 174.600 0.175 0.000 1.097 77 S CA -0.905 57.396 58.200 0.168 0.000 1.099 77 S CB 0.787 64.107 63.200 0.201 0.000 0.976 77 S HN 0.151 nan 8.310 nan 0.000 0.471 78 K N 4.232 124.686 120.400 0.090 0.000 2.103 78 K HA -0.137 4.192 4.320 0.014 0.000 0.207 78 K C 1.886 178.487 176.600 0.002 0.000 1.048 78 K CA 1.365 57.679 56.287 0.046 0.000 0.930 78 K CB -0.281 32.224 32.500 0.008 0.000 0.716 78 K HN 0.722 nan 8.250 nan 0.000 0.444 79 K N 0.102 120.497 120.400 -0.009 0.000 2.057 79 K HA -0.139 4.189 4.320 0.014 0.000 0.206 79 K C 2.173 178.666 176.600 -0.178 0.000 1.050 79 K CA 1.004 57.182 56.287 -0.182 0.000 0.935 79 K CB -0.266 32.224 32.500 -0.017 0.000 0.715 79 K HN 0.007 nan 8.250 nan 0.000 0.439 80 F N 1.375 121.342 119.950 0.028 0.000 2.095 80 F HA -0.224 4.313 4.527 0.017 0.000 0.298 80 F C 1.820 177.718 175.800 0.163 0.000 1.104 80 F CA 1.459 59.594 58.000 0.224 0.000 1.232 80 F CB -0.301 38.873 39.000 0.290 0.000 0.987 80 F HN -0.184 nan 8.300 nan 0.000 0.475 81 V N 0.956 121.029 119.914 0.265 0.000 2.343 81 V HA -0.299 3.829 4.120 0.014 0.000 0.247 81 V C 2.568 178.721 176.094 0.099 0.000 1.051 81 V CA 2.308 64.772 62.300 0.273 0.000 1.036 81 V CB -0.809 31.196 31.823 0.305 0.000 0.654 81 V HN 0.341 nan 8.190 nan 0.000 0.451 82 R N -0.465 119.991 120.500 -0.074 0.000 2.073 82 R HA -0.185 4.164 4.340 0.014 0.000 0.234 82 R C 2.317 178.484 176.300 -0.221 0.000 1.134 82 R CA 2.126 58.141 56.100 -0.142 0.000 0.952 82 R CB -0.396 29.744 30.300 -0.267 0.000 0.850 82 R HN 0.684 nan 8.270 nan 0.000 0.433 83 H N -0.430 118.392 119.070 -0.414 0.000 2.423 83 H HA -0.116 4.446 4.556 0.010 0.000 0.297 83 H C 1.918 176.826 175.328 -0.699 0.000 1.075 83 H CA 0.950 56.524 56.048 -0.791 0.000 1.342 83 H CB 0.092 28.941 29.762 -1.523 0.000 1.395 83 H HN 0.161 nan 8.280 nan 0.000 0.530 84 L N 0.367 121.348 121.223 -0.403 0.000 2.027 84 L HA -0.178 4.170 4.340 0.014 0.000 0.206 84 L C 2.300 179.072 176.870 -0.164 0.000 1.074 84 L CA 1.899 56.683 54.840 -0.094 0.000 0.745 84 L CB -0.747 41.224 42.059 -0.147 0.000 0.898 84 L HN 0.237 nan 8.230 nan 0.000 0.433 85 H N -0.573 118.287 119.070 -0.351 0.000 2.387 85 H HA -0.185 4.374 4.556 0.004 0.000 0.299 85 H C 2.230 177.406 175.328 -0.253 0.000 1.099 85 H CA 2.300 58.064 56.048 -0.474 0.000 1.315 85 H CB 0.008 29.583 29.762 -0.311 0.000 1.380 85 H HN 0.535 nan 8.280 nan 0.000 0.513 86 Q N -1.382 118.322 119.800 -0.159 0.000 2.084 86 Q HA -0.221 4.127 4.340 0.014 0.000 0.202 86 Q C 2.118 178.059 176.000 -0.099 0.000 0.978 86 Q CA 1.694 57.416 55.803 -0.134 0.000 0.844 86 Q CB -0.173 28.544 28.738 -0.036 0.000 0.898 86 Q HN 0.665 nan 8.270 nan 0.000 0.426 87 H N 0.474 119.488 119.070 -0.094 0.000 2.357 87 H HA -0.045 4.518 4.556 0.013 0.000 0.301 87 H C 1.754 177.057 175.328 -0.040 0.000 1.082 87 H CA 1.496 57.565 56.048 0.034 0.000 1.342 87 H CB -0.076 29.746 29.762 0.100 0.000 1.389 87 H HN 0.146 nan 8.280 nan 0.000 0.511 88 I N 0.596 121.006 120.570 -0.267 0.000 2.163 88 I HA -0.243 3.935 4.170 0.014 0.000 0.243 88 I C 2.144 177.998 176.117 -0.440 0.000 1.085 88 I CA 1.662 62.737 61.300 -0.375 0.000 1.347 88 I CB -0.249 37.499 38.000 -0.420 0.000 1.044 88 I HN 0.393 nan 8.210 nan 0.000 0.408 89 E N 0.706 120.622 120.200 -0.472 0.000 2.274 89 E HA -0.146 4.212 4.350 0.014 0.000 0.194 89 E C 1.978 178.399 176.600 -0.299 0.000 0.996 89 E CA 0.918 57.075 56.400 -0.406 0.000 0.840 89 E CB 0.061 29.505 29.700 -0.426 0.000 0.772 89 E HN 0.545 nan 8.360 nan 0.000 0.491 90 K N -1.042 119.180 120.400 -0.296 0.000 2.276 90 K HA 0.076 4.404 4.320 0.014 0.000 0.198 90 K C 1.444 177.757 176.600 -0.478 0.000 1.052 90 K CA 0.511 56.592 56.287 -0.344 0.000 0.984 90 K CB 0.329 32.632 32.500 -0.328 0.000 0.836 90 K HN 0.096 nan 8.250 nan 0.000 0.490 91 H N -0.984 117.918 119.070 -0.279 0.000 2.274 91 H HA 0.092 4.657 4.556 0.015 0.000 0.271 91 H C 1.488 176.653 175.328 -0.271 0.000 0.945 91 H CA -0.010 55.877 56.048 -0.268 0.000 1.200 91 H CB 0.161 29.739 29.762 -0.306 0.000 1.456 91 H HN -0.112 nan 8.280 nan 0.000 0.536 92 L N 1.060 122.123 121.223 -0.267 0.000 1.989 92 L HA -0.122 4.226 4.340 0.014 0.000 0.211 92 L C 1.718 178.531 176.870 -0.096 0.000 1.071 92 L CA 1.651 56.395 54.840 -0.159 0.000 0.749 92 L CB -0.651 41.308 42.059 -0.166 0.000 0.890 92 L HN 0.272 nan 8.230 nan 0.000 0.431 93 L N -0.535 120.578 121.223 -0.184 0.000 2.093 93 L HA -0.213 4.135 4.340 0.014 0.000 0.208 93 L C 2.655 179.504 176.870 -0.035 0.000 1.085 93 L CA 1.496 56.263 54.840 -0.122 0.000 0.755 93 L CB -0.757 41.150 42.059 -0.254 0.000 0.904 93 L HN 0.380 nan 8.230 nan 0.000 0.435 94 K N 0.491 120.838 120.400 -0.089 0.000 2.063 94 K HA -0.228 4.101 4.320 0.014 0.000 0.208 94 K C 1.581 178.154 176.600 -0.045 0.000 1.048 94 K CA 2.009 58.252 56.287 -0.075 0.000 0.928 94 K CB -0.021 32.410 32.500 -0.115 0.000 0.713 94 K HN 0.200 nan 8.250 nan 0.000 0.442 95 D N 0.839 121.222 120.400 -0.028 0.000 2.104 95 D HA -0.151 4.498 4.640 0.014 0.000 0.194 95 D C 1.918 178.195 176.300 -0.037 0.000 0.994 95 D CA 1.207 55.197 54.000 -0.017 0.000 0.830 95 D CB -0.145 40.667 40.800 0.020 0.000 0.959 95 D HN 0.279 nan 8.370 nan 0.000 0.452 96 I N 0.645 121.216 120.570 0.002 0.000 2.179 96 I HA -0.271 3.908 4.170 0.014 0.000 0.242 96 I C 2.246 178.352 176.117 -0.018 0.000 1.088 96 I CA 1.169 62.460 61.300 -0.015 0.000 1.357 96 I CB -0.155 37.928 38.000 0.139 0.000 1.051 96 I HN -0.028 nan 8.210 nan 0.000 0.409 97 K N 0.284 120.689 120.400 0.008 0.000 2.063 97 K HA -0.274 4.055 4.320 0.014 0.000 0.208 97 K C 2.159 178.709 176.600 -0.084 0.000 1.048 97 K CA 1.560 57.820 56.287 -0.046 0.000 0.928 97 K CB -0.270 32.195 32.500 -0.059 0.000 0.713 97 K HN 0.394 nan 8.250 nan 0.000 0.442 98 Q N 0.656 120.408 119.800 -0.080 0.000 2.084 98 Q HA -0.172 4.176 4.340 0.014 0.000 0.202 98 Q C 1.996 177.924 176.000 -0.120 0.000 0.978 98 Q CA 1.603 57.352 55.803 -0.090 0.000 0.844 98 Q CB -0.092 28.602 28.738 -0.073 0.000 0.898 98 Q HN 0.328 nan 8.270 nan 0.000 0.426 99 A N 0.486 123.221 122.820 -0.143 0.000 1.930 99 A HA -0.097 4.232 4.320 0.014 0.000 0.217 99 A C 2.014 179.468 177.584 -0.216 0.000 1.175 99 A CA 1.427 53.349 52.037 -0.192 0.000 0.627 99 A CB -0.616 18.227 19.000 -0.261 0.000 0.815 99 A HN 0.459 nan 8.150 nan 0.000 0.443 100 V N -3.947 115.851 119.914 -0.194 0.000 3.573 100 V HA 0.193 4.321 4.120 0.014 0.000 0.270 100 V C 0.751 176.641 176.094 -0.340 0.000 1.221 100 V CA 0.658 62.817 62.300 -0.235 0.000 1.163 100 V CB -1.321 30.460 31.823 -0.071 0.000 0.847 100 V HN 0.579 nan 8.190 nan 0.000 0.468 101 R N -0.063 120.291 120.500 -0.244 0.000 3.656 101 R HA -0.151 4.197 4.340 0.014 0.000 0.297 101 R C -0.140 176.068 176.300 -0.153 0.000 1.166 101 R CA 1.139 57.119 56.100 -0.199 0.000 0.799 101 R CB -2.212 27.948 30.300 -0.233 0.000 1.285 101 R HN 0.679 nan 8.270 nan 0.000 0.477 102 K N -0.009 120.307 120.400 -0.140 0.000 2.954 102 K HA 0.172 4.500 4.320 0.014 0.000 0.171 102 K C -1.837 174.697 176.600 -0.111 0.000 1.079 102 K CA -1.451 54.765 56.287 -0.117 0.000 0.908 102 K CB 1.406 33.822 32.500 -0.139 0.000 1.142 102 K HN -0.079 nan 8.250 nan 0.000 0.613 103 P HA -0.159 nan 4.420 nan 0.000 0.222 103 P C 0.307 177.556 177.300 -0.085 0.000 1.147 103 P CA 1.129 64.180 63.100 -0.082 0.000 0.790 103 P CB 0.443 32.104 31.700 -0.065 0.000 0.780 104 E N -0.383 119.768 120.200 -0.083 0.000 2.479 104 E HA 0.097 4.455 4.350 0.014 0.000 0.193 104 E C 0.916 177.452 176.600 -0.106 0.000 1.049 104 E CA -0.544 55.809 56.400 -0.079 0.000 0.870 104 E CB -0.427 29.240 29.700 -0.055 0.000 0.944 104 E HN 0.340 nan 8.360 nan 0.000 0.492 105 L N 1.831 122.962 121.223 -0.154 0.000 2.514 105 L HA -0.011 4.337 4.340 0.014 0.000 0.280 105 L C -0.105 176.592 176.870 -0.288 0.000 1.223 105 L CA 0.451 55.150 54.840 -0.236 0.000 0.864 105 L CB 0.416 42.270 42.059 -0.341 0.000 1.118 105 L HN -0.273 nan 8.230 nan 0.000 0.494 106 K N 4.908 125.136 120.400 -0.288 0.000 2.316 106 K HA 0.374 4.702 4.320 0.014 0.000 0.251 106 K C -1.212 175.140 176.600 -0.413 0.000 0.934 106 K CA -0.416 55.679 56.287 -0.320 0.000 0.802 106 K CB 1.680 33.999 32.500 -0.301 0.000 1.171 106 K HN 0.353 nan 8.250 nan 0.000 0.426 107 F N 2.671 122.546 119.950 -0.125 0.000 2.413 107 F HA 0.189 4.722 4.527 0.011 0.000 0.359 107 F C 1.811 177.550 175.800 -0.101 0.000 1.122 107 F CA -0.205 57.779 58.000 -0.026 0.000 1.160 107 F CB 0.566 39.630 39.000 0.107 0.000 1.146 107 F HN 0.497 nan 8.300 nan 0.000 0.514 108 H N 1.801 120.963 119.070 0.154 0.000 2.551 108 H HA 0.105 4.671 4.556 0.017 0.000 0.266 108 H C -0.179 175.221 175.328 0.120 0.000 0.977 108 H CA 0.502 56.613 56.048 0.105 0.000 1.163 108 H CB 0.434 30.224 29.762 0.047 0.000 1.381 108 H HN 0.576 nan 8.280 nan 0.000 0.581 109 E N 1.493 121.835 120.200 0.237 0.000 2.145 109 E HA 0.367 4.726 4.350 0.014 0.000 0.270 109 E C -0.458 176.217 176.600 0.125 0.000 0.906 109 E CA -0.391 56.125 56.400 0.195 0.000 0.761 109 E CB 1.930 31.784 29.700 0.257 0.000 1.116 109 E HN 0.110 nan 8.360 nan 0.000 0.408 110 K N 1.419 121.866 120.400 0.079 0.000 2.464 110 K HA 0.515 4.844 4.320 0.014 0.000 0.253 110 K C -1.034 175.565 176.600 -0.003 0.000 0.933 110 K CA -0.723 55.531 56.287 -0.056 0.000 0.801 110 K CB 2.186 34.649 32.500 -0.062 0.000 1.271 110 K HN 0.581 nan 8.250 nan 0.000 0.430 111 S N 1.322 117.002 115.700 -0.034 0.000 2.579 111 S HA 0.568 5.046 4.470 0.014 0.000 0.272 111 S C -1.423 173.163 174.600 -0.024 0.000 1.141 111 S CA -0.984 57.218 58.200 0.003 0.000 0.843 111 S CB 2.307 65.531 63.200 0.039 0.000 1.122 111 S HN 0.554 nan 8.310 nan 0.000 0.468 112 K N 0.485 120.843 120.400 -0.069 0.000 2.507 112 K HA 0.445 4.773 4.320 0.014 0.000 0.251 112 K C -1.722 174.764 176.600 -0.191 0.000 0.943 112 K CA -0.212 55.951 56.287 -0.206 0.000 0.794 112 K CB 1.921 34.288 32.500 -0.223 0.000 1.188 112 K HN 0.841 nan 8.250 nan 0.000 0.428 113 E N 3.405 123.465 120.200 -0.234 0.000 2.218 113 E HA 0.146 4.505 4.350 0.014 0.000 0.263 113 E C -1.658 174.822 176.600 -0.200 0.000 0.879 113 E CA -0.496 55.805 56.400 -0.164 0.000 0.762 113 E CB 1.639 31.274 29.700 -0.108 0.000 1.166 113 E HN 0.561 nan 8.360 nan 0.000 0.415 114 E N 3.657 123.762 120.200 -0.158 0.000 2.165 114 E HA 0.302 4.661 4.350 0.014 0.000 0.266 114 E C -0.955 175.596 176.600 -0.081 0.000 0.889 114 E CA -0.480 55.831 56.400 -0.148 0.000 0.756 114 E CB 1.316 30.921 29.700 -0.158 0.000 1.131 114 E HN 0.611 nan 8.360 nan 0.000 0.411 115 T N 0.630 115.155 114.554 -0.049 0.000 2.905 115 T HA 0.246 4.604 4.350 0.014 0.000 0.283 115 T C 0.716 175.453 174.700 0.061 0.000 1.031 115 T CA -0.727 61.385 62.100 0.019 0.000 1.002 115 T CB 0.638 69.533 68.868 0.045 0.000 1.200 115 T HN 0.455 nan 8.240 nan 0.000 0.560 116 F N 0.787 120.733 119.950 -0.006 0.000 2.202 116 F HA -0.045 4.491 4.527 0.015 0.000 0.301 116 F C 1.656 177.548 175.800 0.153 0.000 1.082 116 F CA 1.753 59.781 58.000 0.047 0.000 1.313 116 F CB -0.154 38.870 39.000 0.039 0.000 1.024 116 F HN 0.582 nan 8.300 nan 0.000 0.495 117 D N -0.306 120.176 120.400 0.137 0.000 2.355 117 D HA 0.059 4.707 4.640 0.014 0.000 0.206 117 D C 0.187 176.512 176.300 0.042 0.000 1.010 117 D CA 0.509 54.559 54.000 0.083 0.000 0.875 117 D CB 0.372 41.279 40.800 0.179 0.000 0.966 117 D HN 0.402 nan 8.370 nan 0.000 0.512 118 K N -0.266 120.151 120.400 0.028 0.000 2.579 118 K HA 0.554 4.882 4.320 0.014 0.000 0.284 118 K C -1.462 175.109 176.600 -0.049 0.000 0.990 118 K CA -0.735 55.562 56.287 0.016 0.000 0.880 118 K CB 1.661 34.175 32.500 0.023 0.000 1.488 118 K HN -0.235 nan 8.250 nan 0.000 0.425 119 I N 1.507 122.023 120.570 -0.091 0.000 2.433 119 I HA 0.324 4.503 4.170 0.014 0.000 0.292 119 I C -0.895 175.023 176.117 -0.331 0.000 1.001 119 I CA -0.800 60.316 61.300 -0.306 0.000 1.119 119 I CB 2.443 40.148 38.000 -0.492 0.000 1.289 119 I HN 0.647 nan 8.210 nan 0.000 0.438 120 T N 4.928 119.273 114.554 -0.349 0.000 2.809 120 T HA 0.391 4.749 4.350 0.014 0.000 0.284 120 T C -0.891 173.678 174.700 -0.218 0.000 0.992 120 T CA -0.486 61.525 62.100 -0.148 0.000 0.957 120 T CB 0.888 69.740 68.868 -0.028 0.000 0.942 120 T HN 0.332 nan 8.240 nan 0.000 0.439 121 W N 2.565 123.917 121.300 0.087 0.000 2.469 121 W HA 0.385 5.051 4.660 0.009 0.000 0.320 121 W C 0.174 176.706 176.519 0.022 0.000 1.086 121 W CA -0.505 56.846 57.345 0.010 0.000 1.211 121 W CB 1.207 30.708 29.460 0.069 0.000 1.298 121 W HN 0.701 nan 8.180 nan 0.000 0.525 122 H N 1.816 120.883 119.070 -0.006 0.000 2.495 122 H HA 0.438 5.002 4.556 0.014 0.000 0.348 122 H C -1.832 173.320 175.328 -0.293 0.000 1.113 122 H CA -0.447 55.581 56.048 -0.034 0.000 1.195 122 H CB 1.187 30.948 29.762 -0.002 0.000 1.521 122 H HN 0.287 nan 8.280 nan 0.000 0.509 123 Y N 2.862 122.709 120.300 -0.755 0.000 2.338 123 Y HA 0.549 5.104 4.550 0.008 0.000 0.333 123 Y C 0.379 175.798 175.900 -0.802 0.000 0.968 123 Y CA -0.611 57.029 58.100 -0.767 0.000 1.123 123 Y CB 2.374 40.174 38.460 -1.099 0.000 1.165 123 Y HN 0.910 nan 8.280 nan 0.000 0.452 124 G N 1.722 110.413 108.800 -0.182 0.000 2.571 124 G HA2 0.612 4.580 3.960 0.014 0.000 0.304 124 G HA3 0.612 4.580 3.960 0.014 0.000 0.304 124 G C -1.807 173.313 174.900 0.367 0.000 1.314 124 G CA -0.733 44.452 45.100 0.141 0.000 0.975 124 G HN 0.410 nan 8.290 nan 0.000 0.485 125 E N 0.592 120.947 120.200 0.258 0.000 2.311 125 E HA 0.288 4.646 4.350 0.014 0.000 0.281 125 E C -0.863 175.703 176.600 -0.057 0.000 0.905 125 E CA -0.554 55.904 56.400 0.096 0.000 0.778 125 E CB 1.413 31.070 29.700 -0.072 0.000 1.240 125 E HN 0.453 nan 8.360 nan 0.000 0.410 126 E N 2.471 122.628 120.200 -0.071 0.000 2.259 126 E HA 0.417 4.775 4.350 0.014 0.000 0.281 126 E C -0.383 176.081 176.600 -0.228 0.000 1.037 126 E CA -0.181 56.124 56.400 -0.159 0.000 0.854 126 E CB 1.805 31.452 29.700 -0.089 0.000 1.051 126 E HN 0.479 nan 8.360 nan 0.000 0.409 127 T N 1.994 116.312 114.554 -0.393 0.000 2.618 127 T HA 0.401 4.760 4.350 0.014 0.000 0.286 127 T C -1.804 172.702 174.700 -0.324 0.000 1.027 127 T CA -0.701 61.171 62.100 -0.379 0.000 1.063 127 T CB 1.456 70.048 68.868 -0.460 0.000 1.440 127 T HN 0.639 nan 8.240 nan 0.000 0.505 128 E N -0.123 119.996 120.200 -0.136 0.000 2.392 128 E HA 0.604 4.963 4.350 0.014 0.000 0.279 128 E C -2.073 174.714 176.600 0.312 0.000 0.964 128 E CA -0.976 55.525 56.400 0.168 0.000 0.777 128 E CB 1.935 31.707 29.700 0.120 0.000 1.249 128 E HN 0.660 nan 8.360 nan 0.000 0.449 129 Y N 0.942 121.369 120.300 0.211 0.000 2.482 129 Y HA 0.261 4.820 4.550 0.015 0.000 0.334 129 Y C -0.807 175.013 175.900 -0.133 0.000 1.091 129 Y CA -0.718 57.268 58.100 -0.189 0.000 1.027 129 Y CB 1.350 39.406 38.460 -0.673 0.000 1.306 129 Y HN 0.863 nan 8.280 nan 0.000 0.446 130 H N 3.354 122.030 119.070 -0.657 0.000 2.690 130 H HA -0.186 4.379 4.556 0.015 0.000 0.309 130 H C 1.239 176.543 175.328 -0.040 0.000 1.138 130 H CA 1.399 57.234 56.048 -0.354 0.000 1.142 130 H CB -1.415 28.160 29.762 -0.311 0.000 1.410 130 H HN 1.275 nan 8.280 nan 0.000 0.409 131 G N -0.325 108.535 108.800 0.100 0.000 2.155 131 G HA2 -0.362 3.607 3.960 0.014 0.000 0.257 131 G HA3 -0.362 3.607 3.960 0.014 0.000 0.257 131 G C 0.290 175.292 174.900 0.170 0.000 0.983 131 G CA 0.416 45.582 45.100 0.109 0.000 0.676 131 G HN 0.624 nan 8.290 nan 0.000 0.528 132 R N 0.787 121.458 120.500 0.285 0.000 2.393 132 R HA 0.418 4.767 4.340 0.014 0.000 0.315 132 R C -2.734 173.822 176.300 0.428 0.000 0.952 132 R CA -1.875 54.420 56.100 0.324 0.000 0.842 132 R CB 2.441 32.951 30.300 0.351 0.000 1.163 132 R HN 0.150 nan 8.270 nan 0.000 0.450 133 P HA 0.174 nan 4.420 nan 0.000 0.280 133 P C -1.023 176.479 177.300 0.337 0.000 1.244 133 P CA -0.072 63.176 63.100 0.246 0.000 0.784 133 P CB 0.523 32.294 31.700 0.119 0.000 0.913 134 F N -0.325 119.652 119.950 0.044 0.000 2.668 134 F HA 0.752 5.288 4.527 0.015 0.000 0.309 134 F C -1.035 174.702 175.800 -0.105 0.000 1.117 134 F CA -1.628 56.346 58.000 -0.043 0.000 0.951 134 F CB 1.531 40.532 39.000 0.003 0.000 1.323 134 F HN 0.019 nan 8.300 nan 0.000 0.451 135 K N 2.422 122.685 120.400 -0.230 0.000 2.185 135 K HA 0.634 4.963 4.320 0.014 0.000 0.269 135 K C -1.518 174.972 176.600 -0.182 0.000 0.987 135 K CA -0.412 55.682 56.287 -0.321 0.000 0.865 135 K CB 1.049 33.232 32.500 -0.528 0.000 1.090 135 K HN 0.771 nan 8.250 nan 0.000 0.450 136 I N 3.837 124.342 120.570 -0.109 0.000 2.336 136 I HA 0.260 4.438 4.170 0.014 0.000 0.292 136 I C -0.518 175.633 176.117 0.057 0.000 0.991 136 I CA -0.532 60.767 61.300 -0.002 0.000 1.227 136 I CB 1.427 39.511 38.000 0.141 0.000 1.366 136 I HN 0.508 nan 8.210 nan 0.000 0.466 137 D N 6.452 126.845 120.400 -0.012 0.000 2.492 137 D HA 0.372 5.020 4.640 0.014 0.000 0.248 137 D C -0.812 175.525 176.300 0.061 0.000 1.101 137 D CA -0.180 53.890 54.000 0.117 0.000 0.840 137 D CB 2.860 43.803 40.800 0.238 0.000 1.209 137 D HN 0.051 nan 8.370 nan 0.000 0.524 138 V N 2.708 122.658 119.914 0.060 0.000 2.384 138 V HA 0.304 4.432 4.120 0.014 0.000 0.287 138 V C 0.040 176.273 176.094 0.232 0.000 1.020 138 V CA -0.716 61.679 62.300 0.160 0.000 0.850 138 V CB 1.877 33.743 31.823 0.073 0.000 0.987 138 V HN 0.415 nan 8.190 nan 0.000 0.436 139 Q N 3.527 123.510 119.800 0.304 0.000 2.312 139 Q HA 0.738 5.087 4.340 0.014 0.000 0.263 139 Q C -1.771 174.437 176.000 0.346 0.000 0.995 139 Q CA -0.493 55.509 55.803 0.330 0.000 0.853 139 Q CB 2.238 31.151 28.738 0.292 0.000 1.300 139 Q HN 0.598 nan 8.270 nan 0.000 0.448 140 V N 4.058 124.218 119.914 0.410 0.000 2.531 140 V HA 0.479 4.608 4.120 0.014 0.000 0.301 140 V C -0.730 175.671 176.094 0.512 0.000 1.034 140 V CA -0.737 61.833 62.300 0.450 0.000 0.865 140 V CB 1.841 33.937 31.823 0.455 0.000 0.995 140 V HN 0.607 nan 8.190 nan 0.000 0.424 141 V N 4.200 124.379 119.914 0.442 0.000 2.540 141 V HA 0.597 4.726 4.120 0.014 0.000 0.302 141 V C 0.018 176.379 176.094 0.446 0.000 1.035 141 V CA -0.491 62.035 62.300 0.377 0.000 0.873 141 V CB 1.809 33.795 31.823 0.272 0.000 0.992 141 V HN 1.147 nan 8.190 nan 0.000 0.428 142 C N 2.479 122.009 119.300 0.384 0.000 2.719 142 C HA 1.037 5.505 4.460 0.014 0.000 0.327 142 C C 0.269 175.425 174.990 0.278 0.000 1.238 142 C CA -0.222 59.048 59.018 0.419 0.000 1.727 142 C CB 1.367 29.465 27.740 0.598 0.000 2.256 142 C HN 1.022 nan 8.230 nan 0.000 0.489 143 T N -2.735 111.965 114.554 0.243 0.000 2.887 143 T HA 0.397 4.756 4.350 0.014 0.000 0.292 143 T C 0.401 175.138 174.700 0.062 0.000 1.087 143 T CA -0.213 61.967 62.100 0.133 0.000 1.009 143 T CB 1.063 70.005 68.868 0.124 0.000 1.203 143 T HN 0.993 nan 8.240 nan 0.000 0.518 144 H N -0.322 118.664 119.070 -0.139 0.000 2.529 144 H HA 0.084 4.649 4.556 0.014 0.000 0.277 144 H C 1.205 176.374 175.328 -0.264 0.000 0.999 144 H CA 1.145 56.991 56.048 -0.337 0.000 1.256 144 H CB 0.458 29.819 29.762 -0.669 0.000 1.402 144 H HN 0.740 nan 8.280 nan 0.000 0.566 145 E N 0.533 120.607 120.200 -0.210 0.000 2.158 145 E HA 0.014 4.373 4.350 0.014 0.000 0.191 145 E C -0.045 176.460 176.600 -0.159 0.000 0.982 145 E CA 1.124 57.395 56.400 -0.215 0.000 0.823 145 E CB 0.325 29.975 29.700 -0.083 0.000 0.766 145 E HN 0.715 nan 8.360 nan 0.000 0.468 146 D N -2.047 118.292 120.400 -0.102 0.000 2.792 146 D HA 0.502 5.150 4.640 0.014 0.000 0.335 146 D C -1.030 175.225 176.300 -0.074 0.000 1.353 146 D CA -0.650 53.311 54.000 -0.064 0.000 0.839 146 D CB 0.247 41.069 40.800 0.037 0.000 1.396 146 D HN 0.000 nan 8.370 nan 0.000 0.479 150 F N 2.769 122.780 119.950 0.103 0.000 2.445 150 F HA 0.723 5.258 4.527 0.013 0.000 0.348 150 F C 0.022 175.920 175.800 0.163 0.000 1.125 150 F CA -0.844 57.226 58.000 0.117 0.000 0.983 150 F CB 1.954 41.012 39.000 0.097 0.000 1.198 150 F HN 0.210 nan 8.300 nan 0.000 0.436 151 V N 2.206 122.282 119.914 0.271 0.000 2.472 151 V HA 0.380 4.508 4.120 0.014 0.000 0.290 151 V C -0.829 175.438 176.094 0.289 0.000 1.037 151 V CA -0.654 61.785 62.300 0.232 0.000 0.908 151 V CB 1.959 33.803 31.823 0.034 0.000 0.985 151 V HN 0.683 nan 8.190 nan 0.000 0.454 152 D N 2.035 122.648 120.400 0.354 0.000 2.629 152 D HA 0.445 5.093 4.640 0.014 0.000 0.250 152 D C -1.540 175.059 176.300 0.498 0.000 1.126 152 D CA -0.382 53.875 54.000 0.429 0.000 0.852 152 D CB 1.458 42.482 40.800 0.373 0.000 1.335 152 D HN 0.513 nan 8.370 nan 0.000 0.518 153 Y N 3.594 124.187 120.300 0.490 0.000 2.328 153 Y HA 0.491 5.048 4.550 0.013 0.000 0.336 153 Y C -1.220 174.919 175.900 0.398 0.000 0.960 153 Y CA -0.774 57.585 58.100 0.433 0.000 1.134 153 Y CB 1.061 39.798 38.460 0.462 0.000 1.166 153 Y HN 0.301 nan 8.280 nan 0.000 0.464 154 K N 4.193 124.423 120.400 -0.283 0.000 2.513 154 K HA 0.553 4.881 4.320 0.014 0.000 0.251 154 K C -1.432 175.014 176.600 -0.257 0.000 0.939 154 K CA -0.576 55.597 56.287 -0.189 0.000 0.793 154 K CB 1.573 33.915 32.500 -0.263 0.000 1.241 154 K HN 0.753 nan 8.250 nan 0.000 0.431 155 T N 0.273 114.774 114.554 -0.088 0.000 2.916 155 T HA 0.683 5.041 4.350 0.014 0.000 0.292 155 T C -0.888 173.843 174.700 0.052 0.000 1.055 155 T CA -0.711 61.384 62.100 -0.008 0.000 1.009 155 T CB 1.260 70.204 68.868 0.126 0.000 1.118 155 T HN 0.849 nan 8.240 nan 0.000 0.497 156 H N -1.887 117.192 119.070 0.014 0.000 3.064 156 H HA 0.688 5.253 4.556 0.014 0.000 0.352 156 H C -3.494 171.807 175.328 -0.045 0.000 1.260 156 H CA -2.104 53.883 56.048 -0.102 0.000 1.160 156 H CB 0.250 29.995 29.762 -0.029 0.000 1.879 156 H HN 0.427 nan 8.280 nan 0.000 0.544 157 P HA 0.067 nan 4.420 nan 0.000 0.268 157 P C -0.503 176.909 177.300 0.186 0.000 1.208 157 P CA -0.334 62.804 63.100 0.063 0.000 0.777 157 P CB 0.688 32.406 31.700 0.031 0.000 0.875 158 V N 2.290 122.282 119.914 0.129 0.000 2.435 158 V HA 0.533 4.662 4.120 0.014 0.000 0.290 158 V C 1.217 177.372 176.094 0.100 0.000 1.030 158 V CA 0.523 62.896 62.300 0.121 0.000 0.881 158 V CB 0.529 32.390 31.823 0.063 0.000 0.983 158 V HN 0.931 nan 8.190 nan 0.000 0.445 159 G N 3.784 112.640 108.800 0.093 0.000 2.160 159 G HA2 -0.110 3.859 3.960 0.014 0.000 0.251 159 G HA3 -0.110 3.859 3.960 0.014 0.000 0.251 159 G C 0.388 175.328 174.900 0.066 0.000 1.008 159 G CA 0.224 45.365 45.100 0.069 0.000 0.724 159 G HN 1.455 nan 8.290 nan 0.000 0.514 160 A N -0.739 122.127 122.820 0.077 0.000 2.386 160 A HA 0.702 5.030 4.320 0.014 0.000 0.248 160 A C 0.485 178.103 177.584 0.057 0.000 1.082 160 A CA 0.645 52.725 52.037 0.071 0.000 0.789 160 A CB 0.413 19.465 19.000 0.087 0.000 1.025 160 A HN 0.620 nan 8.150 nan 0.000 0.490 161 N N 0.000 118.729 118.700 0.049 0.000 1.763 161 N HA 0.000 4.748 4.740 0.014 0.000 0.220 161 N CA 0.000 53.073 53.050 0.038 0.000 0.885 161 N CB 0.000 38.506 38.487 0.032 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667