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 3dgy_1_A DATA FIRST_RESID 4 DATA SEQUENCE ALADVcRTKL PSQAQDTLAL IAKNGPYPYN RDGVVFENRE SRLPKKGNGY DATA SEQUENCE YHEFTVVTPG XXDRGTRRVV TGGYGEQYWS PDHYATFQEI DPRc 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.626 177.584 0.070 0.000 1.274 4 A CA 0.000 52.071 52.037 0.056 0.000 0.836 4 A CB 0.000 19.025 19.000 0.042 0.000 0.831 5 L N 1.004 122.284 121.223 0.095 0.000 2.343 5 L HA 0.750 5.089 4.340 -0.000 0.000 0.275 5 L C 0.993 177.938 176.870 0.126 0.000 1.056 5 L CA -0.621 54.295 54.840 0.126 0.000 0.804 5 L CB 1.815 43.981 42.059 0.179 0.000 1.203 5 L HN 0.582 nan 8.230 nan 0.000 0.440 6 A N 2.075 124.972 122.820 0.129 0.000 2.407 6 A HA 0.238 4.558 4.320 -0.000 0.000 0.248 6 A C -0.472 177.193 177.584 0.135 0.000 1.082 6 A CA -0.456 51.650 52.037 0.116 0.000 0.785 6 A CB 0.074 19.139 19.000 0.108 0.000 1.020 6 A HN 0.704 nan 8.150 nan 0.000 0.489 7 D N 0.129 120.592 120.400 0.104 0.000 2.229 7 D HA 0.450 5.090 4.640 -0.000 0.000 0.249 7 D C -0.871 175.483 176.300 0.090 0.000 1.027 7 D CA -0.022 54.035 54.000 0.095 0.000 0.923 7 D CB 2.018 42.855 40.800 0.062 0.000 1.174 7 D HN 0.277 nan 8.370 nan 0.000 0.443 8 V N 1.207 121.170 119.914 0.081 0.000 2.686 8 V HA 0.197 4.317 4.120 -0.000 0.000 0.306 8 V C -0.606 175.493 176.094 0.009 0.000 1.065 8 V CA -0.679 61.650 62.300 0.049 0.000 0.894 8 V CB 1.634 33.497 31.823 0.066 0.000 1.004 8 V HN 0.745 nan 8.190 nan 0.000 0.424 9 c N 6.392 124.985 118.600 -0.012 0.000 2.653 9 c HA 0.221 4.791 4.570 -0.000 0.000 0.421 9 c C 2.086 176.143 174.090 -0.056 0.000 1.334 9 c CA -0.164 56.149 56.329 -0.026 0.000 1.885 9 c CB 0.236 42.731 42.510 -0.025 0.000 2.645 9 c HN 1.046 nan 8.230 nan 0.000 0.601 10 R N 1.873 122.342 120.500 -0.052 0.000 2.103 10 R HA -0.148 4.192 4.340 -0.000 0.000 0.242 10 R C 2.159 178.406 176.300 -0.089 0.000 1.142 10 R CA 2.581 58.637 56.100 -0.073 0.000 0.960 10 R CB -0.871 29.397 30.300 -0.052 0.000 0.858 10 R HN 0.955 nan 8.270 nan 0.000 0.439 11 T N -1.434 113.081 114.554 -0.066 0.000 3.072 11 T HA 0.032 4.382 4.350 -0.000 0.000 0.266 11 T C 1.419 176.073 174.700 -0.076 0.000 1.127 11 T CA 0.594 62.656 62.100 -0.064 0.000 1.107 11 T CB 0.068 68.910 68.868 -0.043 0.000 0.910 11 T HN 0.055 nan 8.240 nan 0.000 0.513 12 K N 0.592 120.939 120.400 -0.088 0.000 2.379 12 K HA 0.369 4.689 4.320 -0.000 0.000 0.194 12 K C 0.773 177.281 176.600 -0.154 0.000 1.031 12 K CA -0.098 56.133 56.287 -0.093 0.000 1.037 12 K CB -0.126 32.335 32.500 -0.066 0.000 0.824 12 K HN 0.450 nan 8.250 nan 0.000 0.516 13 L N 2.540 123.626 121.223 -0.228 0.000 2.467 13 L HA 0.090 4.430 4.340 -0.000 0.000 0.270 13 L C -1.959 174.728 176.870 -0.305 0.000 1.205 13 L CA -1.802 52.799 54.840 -0.399 0.000 0.828 13 L CB -0.294 41.467 42.059 -0.497 0.000 1.101 13 L HN -0.142 nan 8.230 nan 0.000 0.479 14 P HA -0.069 nan 4.420 nan 0.000 0.266 14 P C 0.515 177.724 177.300 -0.151 0.000 1.186 14 P CA 0.100 63.083 63.100 -0.194 0.000 0.767 14 P CB 0.535 32.138 31.700 -0.162 0.000 0.820 15 S N 1.954 117.607 115.700 -0.079 0.000 2.374 15 S HA -0.310 4.160 4.470 -0.000 0.000 0.227 15 S C 1.555 176.136 174.600 -0.033 0.000 1.037 15 S CA 1.530 59.700 58.200 -0.051 0.000 1.024 15 S CB -0.944 62.240 63.200 -0.025 0.000 0.861 15 S HN 0.417 nan 8.310 nan 0.000 0.456 16 Q N 1.724 121.518 119.800 -0.010 0.000 2.119 16 Q HA 0.253 4.593 4.340 -0.000 0.000 0.201 16 Q C 2.533 178.557 176.000 0.040 0.000 0.972 16 Q CA 1.491 57.316 55.803 0.037 0.000 0.847 16 Q CB -0.796 27.989 28.738 0.079 0.000 0.903 16 Q HN 0.757 nan 8.270 nan 0.000 0.433 17 A N 0.685 123.485 122.820 -0.035 0.000 1.902 17 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 17 A C 1.990 179.549 177.584 -0.041 0.000 1.181 17 A CA 1.461 53.466 52.037 -0.054 0.000 0.623 17 A CB -0.416 18.333 19.000 -0.419 0.000 0.818 17 A HN 0.381 nan 8.150 nan 0.000 0.443 18 Q N -0.408 119.346 119.800 -0.077 0.000 2.119 18 Q HA -0.170 4.170 4.340 -0.000 0.000 0.201 18 Q C 1.458 177.449 176.000 -0.015 0.000 0.972 18 Q CA 1.300 57.070 55.803 -0.054 0.000 0.847 18 Q CB -0.266 28.432 28.738 -0.067 0.000 0.903 18 Q HN 0.580 nan 8.270 nan 0.000 0.433 19 D N 0.254 120.655 120.400 0.002 0.000 2.116 19 D HA -0.144 4.496 4.640 -0.000 0.000 0.193 19 D C 1.897 178.226 176.300 0.048 0.000 0.998 19 D CA 1.705 55.720 54.000 0.024 0.000 0.836 19 D CB -0.388 40.436 40.800 0.040 0.000 0.951 19 D HN 0.198 nan 8.370 nan 0.000 0.449 20 T N 1.287 115.889 114.554 0.081 0.000 2.746 20 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 20 T C 2.252 176.980 174.700 0.046 0.000 1.039 20 T CA 0.557 62.727 62.100 0.117 0.000 1.142 20 T CB -0.331 68.645 68.868 0.179 0.000 0.866 20 T HN 0.135 nan 8.240 nan 0.000 0.444 21 L N 0.768 122.003 121.223 0.020 0.000 2.079 21 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 21 L C 3.048 179.899 176.870 -0.032 0.000 1.081 21 L CA 1.315 56.144 54.840 -0.019 0.000 0.752 21 L CB -0.709 41.341 42.059 -0.015 0.000 0.896 21 L HN 0.262 nan 8.230 nan 0.000 0.433 22 A N -0.164 122.645 122.820 -0.018 0.000 1.930 22 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 22 A C 2.271 179.834 177.584 -0.034 0.000 1.175 22 A CA 1.218 53.239 52.037 -0.025 0.000 0.627 22 A CB -0.551 18.437 19.000 -0.020 0.000 0.815 22 A HN 0.343 nan 8.150 nan 0.000 0.443 23 L N -0.596 120.619 121.223 -0.014 0.000 2.093 23 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 23 L C 2.453 179.303 176.870 -0.034 0.000 1.085 23 L CA 1.080 55.896 54.840 -0.041 0.000 0.755 23 L CB -0.434 41.649 42.059 0.040 0.000 0.904 23 L HN 0.395 nan 8.230 nan 0.000 0.435 24 I N -0.078 120.489 120.570 -0.005 0.000 2.163 24 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 24 I C 2.747 178.820 176.117 -0.072 0.000 1.085 24 I CA 1.348 62.579 61.300 -0.115 0.000 1.347 24 I CB -0.442 37.333 38.000 -0.376 0.000 1.044 24 I HN 0.209 nan 8.210 nan 0.000 0.408 25 A N 0.437 123.217 122.820 -0.067 0.000 1.972 25 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 25 A C 2.187 179.742 177.584 -0.048 0.000 1.169 25 A CA 1.488 53.494 52.037 -0.051 0.000 0.635 25 A CB -0.372 18.603 19.000 -0.042 0.000 0.810 25 A HN 0.359 nan 8.150 nan 0.000 0.446 26 K N -1.117 119.244 120.400 -0.066 0.000 2.444 26 K HA 0.008 4.328 4.320 -0.000 0.000 0.193 26 K C 0.378 176.917 176.600 -0.101 0.000 1.024 26 K CA 0.344 56.582 56.287 -0.081 0.000 1.077 26 K CB 0.073 32.513 32.500 -0.099 0.000 0.833 26 K HN 0.444 nan 8.250 nan 0.000 0.517 27 N N 0.674 119.325 118.700 -0.082 0.000 2.740 27 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 27 N C 0.031 175.360 175.510 -0.302 0.000 1.062 27 N CA 1.000 54.019 53.050 -0.050 0.000 0.704 27 N CB -1.372 37.114 38.487 -0.003 0.000 0.968 27 N HN 0.498 nan 8.380 nan 0.000 0.547 28 G N -1.281 107.088 108.800 -0.717 0.000 2.562 28 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.250 28 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.250 28 G C -2.392 172.254 174.900 -0.423 0.000 1.269 28 G CA -0.269 44.204 45.100 -1.044 0.000 0.919 28 G HN 0.496 nan 8.290 nan 0.000 0.574 29 P HA 0.408 nan 4.420 nan 0.000 0.266 29 P C -0.515 176.600 177.300 -0.309 0.000 1.195 29 P CA 0.263 63.202 63.100 -0.268 0.000 0.768 29 P CB 0.103 31.741 31.700 -0.104 0.000 0.838 30 Y N 2.993 123.332 120.300 0.064 0.000 2.335 30 Y HA 0.248 4.798 4.550 -0.000 0.000 0.323 30 Y C -0.520 175.392 175.900 0.020 0.000 1.224 30 Y CA -1.626 56.528 58.100 0.089 0.000 1.241 30 Y CB 0.215 38.787 38.460 0.187 0.000 1.235 30 Y HN 0.427 nan 8.280 nan 0.000 0.492 31 P HA -0.090 nan 4.420 nan 0.000 0.225 31 P C -0.847 176.212 177.300 -0.402 0.000 1.156 31 P CA 1.300 64.278 63.100 -0.204 0.000 0.787 31 P CB 0.338 31.829 31.700 -0.348 0.000 0.802 32 Y N -0.550 119.843 120.300 0.156 0.000 2.429 32 Y HA 0.297 4.847 4.550 -0.000 0.000 0.342 32 Y C 1.633 177.591 175.900 0.097 0.000 1.004 32 Y CA -0.950 57.214 58.100 0.106 0.000 1.075 32 Y CB 0.714 39.227 38.460 0.088 0.000 1.214 32 Y HN -0.335 nan 8.280 nan 0.000 0.455 33 N N 0.844 119.675 118.700 0.219 0.000 2.149 33 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 33 N C 1.194 176.772 175.510 0.112 0.000 1.019 33 N CA 1.265 54.400 53.050 0.142 0.000 0.857 33 N CB -0.055 38.495 38.487 0.106 0.000 0.997 33 N HN 0.592 nan 8.380 nan 0.000 0.426 34 R N 0.498 121.067 120.500 0.116 0.000 2.313 34 R HA 0.055 4.395 4.340 -0.000 0.000 0.199 34 R C -0.554 175.729 176.300 -0.028 0.000 0.958 34 R CA -0.053 56.074 56.100 0.045 0.000 1.047 34 R CB 0.088 30.414 30.300 0.043 0.000 0.955 34 R HN 0.171 nan 8.270 nan 0.000 0.481 35 D N 0.432 120.832 120.400 -0.000 0.000 2.450 35 D HA 0.086 4.726 4.640 -0.000 0.000 0.247 35 D C 1.225 177.261 176.300 -0.441 0.000 1.162 35 D CA 1.094 54.975 54.000 -0.200 0.000 0.879 35 D CB 1.133 41.907 40.800 -0.043 0.000 1.163 35 D HN 0.361 nan 8.370 nan 0.000 0.472 36 G N 1.286 109.511 108.800 -0.958 0.000 2.176 36 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.232 36 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.232 36 G C 0.413 175.153 174.900 -0.267 0.000 0.986 36 G CA 0.013 44.631 45.100 -0.803 0.000 0.643 36 G HN 0.516 nan 8.290 nan 0.000 0.522 37 V N 1.408 121.205 119.914 -0.195 0.000 2.811 37 V HA 0.349 4.469 4.120 -0.000 0.000 0.302 37 V C 1.691 177.785 176.094 0.000 0.000 1.063 37 V CA -0.284 61.997 62.300 -0.032 0.000 1.088 37 V CB 1.636 33.443 31.823 -0.027 0.000 0.982 37 V HN 0.324 nan 8.190 nan 0.000 0.485 38 V N 4.803 124.704 119.914 -0.021 0.000 2.720 38 V HA -0.053 4.067 4.120 -0.000 0.000 0.307 38 V C -0.114 175.930 176.094 -0.083 0.000 1.071 38 V CA 0.588 62.761 62.300 -0.210 0.000 1.199 38 V CB -0.012 31.682 31.823 -0.215 0.000 0.900 38 V HN 0.669 nan 8.190 nan 0.000 0.494 39 F N 3.891 123.699 119.950 -0.236 0.000 2.411 39 F HA 0.375 4.902 4.527 0.000 0.000 0.352 39 F C 1.079 176.775 175.800 -0.174 0.000 1.123 39 F CA -0.354 57.492 58.000 -0.257 0.000 1.044 39 F CB 1.242 40.047 39.000 -0.325 0.000 1.135 39 F HN 0.650 nan 8.300 nan 0.000 0.461 40 E N 2.692 122.383 120.200 -0.848 0.000 2.478 40 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 40 E C 0.257 176.409 176.600 -0.747 0.000 1.045 40 E CA 0.151 56.193 56.400 -0.596 0.000 0.868 40 E CB -0.010 29.469 29.700 -0.368 0.000 0.885 40 E HN 0.735 nan 8.360 nan 0.000 0.505 41 N N 1.170 118.961 118.700 -1.515 0.000 2.740 41 N HA -0.212 4.527 4.740 -0.000 0.000 0.248 41 N C 0.401 175.650 175.510 -0.435 0.000 1.062 41 N CA 0.297 52.786 53.050 -0.934 0.000 0.704 41 N CB -0.546 37.634 38.487 -0.511 0.000 0.968 41 N HN 0.084 nan 8.380 nan 0.000 0.547 42 R N 0.078 120.341 120.500 -0.395 0.000 2.148 42 R HA -0.066 4.274 4.340 -0.000 0.000 0.227 42 R C 0.787 177.022 176.300 -0.109 0.000 1.103 42 R CA 1.254 57.234 56.100 -0.201 0.000 0.983 42 R CB -0.008 30.197 30.300 -0.158 0.000 0.874 42 R HN 0.511 nan 8.270 nan 0.000 0.451 43 E N -0.073 120.086 120.200 -0.068 0.000 2.479 43 E HA 0.074 4.424 4.350 -0.000 0.000 0.193 43 E C 0.116 176.705 176.600 -0.019 0.000 1.049 43 E CA -0.000 56.392 56.400 -0.012 0.000 0.870 43 E CB 0.291 30.019 29.700 0.047 0.000 0.944 43 E HN -0.000 nan 8.360 nan 0.000 0.492 44 S N 0.021 115.683 115.700 -0.064 0.000 3.533 44 S HA -0.302 4.168 4.470 -0.000 0.000 0.347 44 S C 1.141 175.709 174.600 -0.054 0.000 1.101 44 S CA 0.856 59.013 58.200 -0.072 0.000 1.009 44 S CB -1.162 62.007 63.200 -0.052 0.000 0.916 44 S HN 0.418 nan 8.310 nan 0.000 0.496 45 R N -0.367 120.117 120.500 -0.026 0.000 2.119 45 R HA 0.167 4.507 4.340 -0.000 0.000 0.222 45 R C 0.933 177.139 176.300 -0.156 0.000 1.088 45 R CA 0.762 56.871 56.100 0.016 0.000 0.984 45 R CB 0.003 30.446 30.300 0.240 0.000 0.884 45 R HN 0.454 nan 8.270 nan 0.000 0.447 46 L N 1.280 122.273 121.223 -0.384 0.000 2.387 46 L HA 0.349 4.689 4.340 -0.000 0.000 0.266 46 L C -2.151 174.573 176.870 -0.243 0.000 1.059 46 L CA -2.561 51.941 54.840 -0.564 0.000 0.801 46 L CB 0.608 41.986 42.059 -1.135 0.000 1.223 46 L HN -0.257 nan 8.230 nan 0.000 0.456 47 P HA -0.039 nan 4.420 nan 0.000 0.261 47 P C -1.101 176.202 177.300 0.005 0.000 1.173 47 P CA 0.266 63.362 63.100 -0.006 0.000 0.760 47 P CB 0.210 31.946 31.700 0.061 0.000 0.783 48 K N 3.973 124.349 120.400 -0.040 0.000 2.416 48 K HA 0.195 4.515 4.320 -0.000 0.000 0.283 48 K C 0.545 177.072 176.600 -0.122 0.000 1.037 48 K CA 0.044 56.298 56.287 -0.055 0.000 0.995 48 K CB 0.392 32.857 32.500 -0.057 0.000 0.938 48 K HN 0.315 nan 8.250 nan 0.000 0.475 49 K N 0.696 121.000 120.400 -0.160 0.000 2.399 49 K HA 0.403 4.723 4.320 -0.000 0.000 0.260 49 K C 0.134 176.636 176.600 -0.162 0.000 1.049 49 K CA -0.908 55.183 56.287 -0.327 0.000 0.890 49 K CB 1.357 33.292 32.500 -0.942 0.000 1.430 49 K HN 0.698 nan 8.250 nan 0.000 0.459 50 G N 0.547 109.278 108.800 -0.114 0.000 2.616 50 G HA2 0.130 4.090 3.960 -0.000 0.000 0.268 50 G HA3 0.130 4.090 3.960 -0.000 0.000 0.268 50 G C -0.171 174.725 174.900 -0.006 0.000 1.213 50 G CA -0.337 44.745 45.100 -0.031 0.000 0.926 50 G HN 0.377 nan 8.290 nan 0.000 0.523 51 N N -0.489 118.204 118.700 -0.012 0.000 2.454 51 N HA 0.375 5.115 4.740 -0.000 0.000 0.254 51 N C 1.221 176.722 175.510 -0.015 0.000 1.228 51 N CA 1.268 54.303 53.050 -0.025 0.000 0.900 51 N CB 0.988 39.456 38.487 -0.032 0.000 1.089 51 N HN 1.072 nan 8.380 nan 0.000 0.449 52 G N 0.557 109.326 108.800 -0.053 0.000 2.162 52 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.260 52 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.260 52 G C 0.718 175.556 174.900 -0.104 0.000 0.976 52 G CA 0.526 45.568 45.100 -0.097 0.000 0.655 52 G HN 0.666 nan 8.290 nan 0.000 0.533 53 Y N 0.055 120.226 120.300 -0.214 0.000 2.242 53 Y HA 0.294 4.844 4.550 -0.000 0.000 0.291 53 Y C 1.235 176.922 175.900 -0.355 0.000 1.137 53 Y CA 1.504 59.410 58.100 -0.323 0.000 1.181 53 Y CB 0.082 38.233 38.460 -0.515 0.000 0.989 53 Y HN 0.378 nan 8.280 nan 0.000 0.527 54 Y N 0.024 120.356 120.300 0.053 0.000 2.446 54 Y HA 0.442 4.993 4.550 0.000 0.000 0.338 54 Y C -0.247 175.537 175.900 -0.194 0.000 1.055 54 Y CA -1.030 57.118 58.100 0.079 0.000 1.101 54 Y CB 1.076 39.667 38.460 0.219 0.000 1.221 54 Y HN -0.107 nan 8.280 nan 0.000 0.460 55 H N 0.759 120.009 119.070 0.299 0.000 2.895 55 H HA 0.331 4.887 4.556 -0.000 0.000 0.373 55 H C -1.244 174.118 175.328 0.056 0.000 1.174 55 H CA -1.117 54.991 56.048 0.101 0.000 1.144 55 H CB 2.527 32.297 29.762 0.014 0.000 1.793 55 H HN 0.679 nan 8.280 nan 0.000 0.551 56 E N 1.304 121.444 120.200 -0.101 0.000 2.227 56 E HA 0.573 4.923 4.350 -0.000 0.000 0.268 56 E C -1.527 174.784 176.600 -0.481 0.000 0.907 56 E CA -0.670 55.678 56.400 -0.086 0.000 0.786 56 E CB 1.539 31.249 29.700 0.016 0.000 1.191 56 E HN 0.281 nan 8.360 nan 0.000 0.411 57 F N 0.308 120.306 119.950 0.080 0.000 2.569 57 F HA 0.397 4.924 4.527 -0.000 0.000 0.312 57 F C -0.163 175.686 175.800 0.081 0.000 1.109 57 F CA -1.139 56.881 58.000 0.033 0.000 0.919 57 F CB 2.578 41.579 39.000 0.002 0.000 1.211 57 F HN 0.294 nan 8.300 nan 0.000 0.446 58 T N 2.461 117.150 114.554 0.225 0.000 2.870 58 T HA 0.312 4.662 4.350 -0.000 0.000 0.300 58 T C -0.132 174.711 174.700 0.238 0.000 0.989 58 T CA -0.348 61.830 62.100 0.131 0.000 1.139 58 T CB 0.845 69.685 68.868 -0.045 0.000 0.920 58 T HN 0.279 nan 8.240 nan 0.000 0.537 59 V N 4.874 124.906 119.914 0.196 0.000 2.350 59 V HA 0.169 4.289 4.120 -0.000 0.000 0.276 59 V C 0.511 176.723 176.094 0.196 0.000 1.028 59 V CA -0.769 61.677 62.300 0.242 0.000 0.860 59 V CB 1.236 33.273 31.823 0.357 0.000 0.990 59 V HN 0.744 nan 8.190 nan 0.000 0.453 60 V N 4.875 124.923 119.914 0.223 0.000 2.694 60 V HA 0.083 4.203 4.120 -0.000 0.000 0.306 60 V C 0.754 176.937 176.094 0.147 0.000 1.054 60 V CA 0.543 62.974 62.300 0.218 0.000 1.161 60 V CB 0.995 32.949 31.823 0.219 0.000 0.916 60 V HN 0.953 nan 8.190 nan 0.000 0.490 61 T N 6.717 121.342 114.554 0.119 0.000 2.791 61 T HA 0.402 4.752 4.350 -0.000 0.000 0.288 61 T C -2.366 172.381 174.700 0.078 0.000 0.999 61 T CA -0.950 61.201 62.100 0.085 0.000 0.952 61 T CB 1.434 70.333 68.868 0.052 0.000 0.938 61 T HN 0.518 nan 8.240 nan 0.000 0.444 62 P HA 0.350 nan 4.420 nan 0.000 0.264 62 P C 0.744 178.070 177.300 0.043 0.000 1.183 62 P CA 0.897 64.029 63.100 0.053 0.000 0.763 62 P CB 0.104 31.829 31.700 0.042 0.000 0.807 67 R N 1.624 122.103 120.500 -0.035 0.000 2.092 67 R HA 0.284 4.624 4.340 -0.000 0.000 0.231 67 R C 1.141 177.346 176.300 -0.157 0.000 1.119 67 R CA 1.768 57.770 56.100 -0.163 0.000 0.970 67 R CB -0.661 29.454 30.300 -0.308 0.000 0.864 67 R HN 0.807 nan 8.270 nan 0.000 0.440 68 G N -1.722 107.008 108.800 -0.118 0.000 2.728 68 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.294 68 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.294 68 G C 0.310 175.130 174.900 -0.134 0.000 1.342 68 G CA -0.015 45.025 45.100 -0.100 0.000 0.866 68 G HN 0.308 nan 8.290 nan 0.000 0.534 69 T N -2.211 112.264 114.554 -0.131 0.000 3.069 69 T HA 0.371 4.721 4.350 -0.000 0.000 0.252 69 T C 0.934 175.501 174.700 -0.221 0.000 1.053 69 T CA 0.609 62.609 62.100 -0.167 0.000 0.964 69 T CB 0.097 68.857 68.868 -0.180 0.000 1.005 69 T HN 0.720 nan 8.240 nan 0.000 0.532 70 R N 1.534 121.936 120.500 -0.162 0.000 2.357 70 R HA 0.695 5.035 4.340 -0.000 0.000 0.296 70 R C -0.219 176.008 176.300 -0.121 0.000 1.052 70 R CA -0.670 55.316 56.100 -0.190 0.000 0.988 70 R CB 0.690 31.012 30.300 0.037 0.000 1.025 70 R HN 0.078 nan 8.270 nan 0.000 0.469 71 R N 1.382 121.768 120.500 -0.189 0.000 2.707 71 R HA 0.414 4.754 4.340 -0.000 0.000 0.272 71 R C -1.252 175.167 176.300 0.197 0.000 1.011 71 R CA -1.001 55.097 56.100 -0.002 0.000 0.893 71 R CB 2.074 32.301 30.300 -0.121 0.000 1.233 71 R HN 0.306 nan 8.270 nan 0.000 0.464 72 V N 1.967 122.076 119.914 0.326 0.000 2.483 72 V HA 0.451 4.571 4.120 -0.000 0.000 0.295 72 V C -0.103 176.235 176.094 0.407 0.000 1.035 72 V CA -0.790 61.746 62.300 0.392 0.000 0.896 72 V CB 2.101 34.133 31.823 0.348 0.000 0.986 72 V HN 0.398 nan 8.190 nan 0.000 0.447 73 V N 3.941 124.096 119.914 0.402 0.000 2.459 73 V HA 0.555 4.675 4.120 -0.000 0.000 0.295 73 V C 0.335 176.721 176.094 0.485 0.000 1.029 73 V CA -0.428 62.091 62.300 0.366 0.000 0.874 73 V CB 2.125 33.999 31.823 0.086 0.000 0.985 73 V HN 1.038 nan 8.190 nan 0.000 0.438 74 T N 1.678 116.540 114.554 0.513 0.000 2.895 74 T HA 0.780 5.130 4.350 -0.000 0.000 0.283 74 T C 0.195 175.203 174.700 0.513 0.000 1.014 74 T CA -0.356 62.007 62.100 0.439 0.000 1.037 74 T CB 1.797 70.874 68.868 0.348 0.000 1.006 74 T HN 0.880 nan 8.240 nan 0.000 0.468 75 G N -0.062 108.973 108.800 0.391 0.000 2.491 75 G HA2 0.523 4.483 3.960 -0.000 0.000 0.327 75 G HA3 0.523 4.483 3.960 -0.000 0.000 0.327 75 G C 1.014 175.740 174.900 -0.290 0.000 1.189 75 G CA -0.588 44.580 45.100 0.112 0.000 0.956 75 G HN 1.025 nan 8.290 nan 0.000 0.491 76 G N -1.119 107.040 108.800 -1.069 0.000 2.479 76 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.220 76 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.220 76 G C 0.741 175.216 174.900 -0.708 0.000 1.115 76 G CA 0.774 45.291 45.100 -0.973 0.000 0.757 76 G HN 0.494 nan 8.290 nan 0.000 0.560 77 Y N -0.431 119.756 120.300 -0.187 0.000 2.636 77 Y HA 0.414 4.964 4.550 -0.000 0.000 0.260 77 Y C 1.720 177.610 175.900 -0.017 0.000 1.177 77 Y CA -0.306 57.767 58.100 -0.046 0.000 1.209 77 Y CB 0.672 39.150 38.460 0.030 0.000 1.166 77 Y HN 0.221 nan 8.280 nan 0.000 0.531 78 G N 0.088 108.921 108.800 0.054 0.000 2.141 78 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.231 78 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.231 78 G C -0.152 174.779 174.900 0.052 0.000 0.984 78 G CA -0.414 44.714 45.100 0.047 0.000 0.660 78 G HN 0.321 nan 8.290 nan 0.000 0.525 79 E N 0.666 120.921 120.200 0.092 0.000 2.413 79 E HA 0.470 4.820 4.350 -0.000 0.000 0.263 79 E C 0.602 177.169 176.600 -0.055 0.000 1.015 79 E CA 0.679 57.087 56.400 0.012 0.000 0.916 79 E CB 0.435 30.233 29.700 0.162 0.000 0.947 79 E HN 0.551 nan 8.360 nan 0.000 0.440 80 Q N 1.865 121.503 119.800 -0.270 0.000 2.323 80 Q HA 0.429 4.769 4.340 -0.000 0.000 0.271 80 Q C -1.297 174.510 176.000 -0.320 0.000 1.048 80 Q CA -0.692 55.026 55.803 -0.142 0.000 0.792 80 Q CB 1.648 30.366 28.738 -0.033 0.000 1.280 80 Q HN 0.502 nan 8.270 nan 0.000 0.441 81 Y N 0.501 120.930 120.300 0.214 0.000 2.462 81 Y HA 0.422 4.972 4.550 -0.000 0.000 0.346 81 Y C -0.800 175.338 175.900 0.396 0.000 0.976 81 Y CA -0.851 57.409 58.100 0.265 0.000 1.044 81 Y CB 1.843 40.402 38.460 0.164 0.000 1.230 81 Y HN 0.613 nan 8.280 nan 0.000 0.455 82 W N 2.973 124.477 121.300 0.340 0.000 2.433 82 W HA 0.628 5.288 4.660 -0.000 0.000 0.315 82 W C -1.183 175.432 176.519 0.159 0.000 1.087 82 W CA -0.735 56.733 57.345 0.204 0.000 1.205 82 W CB 1.898 31.431 29.460 0.120 0.000 1.288 82 W HN 0.465 nan 8.180 nan 0.000 0.504 83 S N 7.583 122.907 115.700 -0.627 0.000 2.776 83 S HA 0.316 4.786 4.470 -0.000 0.000 0.284 83 S C -1.615 172.198 174.600 -1.312 0.000 1.160 83 S CA -1.346 56.253 58.200 -1.002 0.000 1.051 83 S CB 1.871 64.510 63.200 -0.935 0.000 1.037 83 S HN 0.471 nan 8.310 nan 0.000 0.485 84 P HA 0.153 nan 4.420 nan 0.000 0.241 84 P C -0.218 176.775 177.300 -0.512 0.000 1.191 84 P CA 0.568 63.110 63.100 -0.931 0.000 0.771 84 P CB -0.138 31.248 31.700 -0.523 0.000 0.929 85 D N -2.439 117.645 120.400 -0.526 0.000 2.908 85 D HA 0.012 4.652 4.640 -0.000 0.000 0.361 85 D C 0.190 176.275 176.300 -0.359 0.000 1.416 85 D CA -0.920 52.867 54.000 -0.355 0.000 0.796 85 D CB -1.726 38.905 40.800 -0.281 0.000 1.185 85 D HN 0.089 nan 8.370 nan 0.000 0.451 86 H N 1.309 119.985 119.070 -0.656 0.000 2.604 86 H HA -0.303 4.253 4.556 0.000 0.000 0.321 86 H C -0.523 174.301 175.328 -0.840 0.000 1.132 86 H CA 1.406 56.904 56.048 -0.916 0.000 1.129 86 H CB -1.088 28.356 29.762 -0.530 0.000 1.526 86 H HN 0.449 nan 8.280 nan 0.000 0.415 87 Y N -4.415 115.543 120.300 -0.570 0.000 4.929 87 Y HA -0.350 4.200 4.550 0.000 0.000 0.252 87 Y C 1.747 177.371 175.900 -0.460 0.000 0.950 87 Y CA 1.106 58.786 58.100 -0.701 0.000 1.935 87 Y CB -2.164 36.114 38.460 -0.304 0.000 1.440 87 Y HN 0.438 nan 8.280 nan 0.000 0.567 88 A N 0.033 122.686 122.820 -0.279 0.000 1.930 88 A HA 0.166 4.486 4.320 -0.000 0.000 0.217 88 A C 1.462 178.923 177.584 -0.204 0.000 1.175 88 A CA 2.046 53.983 52.037 -0.167 0.000 0.627 88 A CB -0.268 18.648 19.000 -0.140 0.000 0.815 88 A HN 0.863 nan 8.150 nan 0.000 0.443 89 T N -4.148 110.176 114.554 -0.383 0.000 2.909 89 T HA 0.671 5.021 4.350 -0.000 0.000 0.299 89 T C -0.958 173.405 174.700 -0.563 0.000 1.073 89 T CA -0.723 61.195 62.100 -0.304 0.000 0.999 89 T CB 1.350 70.112 68.868 -0.177 0.000 1.098 89 T HN 0.093 nan 8.240 nan 0.000 0.477 90 F N 0.488 120.401 119.950 -0.063 0.000 2.576 90 F HA 0.619 5.147 4.527 0.000 0.000 0.313 90 F C 0.215 176.066 175.800 0.085 0.000 1.078 90 F CA -0.877 57.110 58.000 -0.021 0.000 0.921 90 F CB 2.725 41.689 39.000 -0.060 0.000 1.232 90 F HN 0.557 nan 8.300 nan 0.000 0.459 91 Q N 1.013 121.056 119.800 0.406 0.000 2.375 91 Q HA 0.307 4.647 4.340 -0.000 0.000 0.271 91 Q C -1.266 174.996 176.000 0.436 0.000 1.074 91 Q CA -1.116 54.908 55.803 0.368 0.000 0.808 91 Q CB 3.071 32.013 28.738 0.341 0.000 1.327 91 Q HN 0.577 nan 8.270 nan 0.000 0.441 92 E N 2.284 122.687 120.200 0.338 0.000 2.290 92 E HA 0.162 4.512 4.350 -0.000 0.000 0.277 92 E C -0.889 175.760 176.600 0.082 0.000 1.035 92 E CA -0.230 56.274 56.400 0.172 0.000 0.873 92 E CB 0.568 30.335 29.700 0.113 0.000 1.029 92 E HN 0.421 nan 8.360 nan 0.000 0.419 93 I N 4.383 124.960 120.570 0.012 0.000 2.436 93 I HA 0.002 4.172 4.170 -0.000 0.000 0.289 93 I C 0.274 176.378 176.117 -0.022 0.000 1.083 93 I CA -0.065 61.243 61.300 0.014 0.000 1.372 93 I CB 0.485 38.495 38.000 0.016 0.000 1.408 93 I HN 0.515 nan 8.210 nan 0.000 0.516 94 D N 10.223 130.620 120.400 -0.006 0.000 2.352 94 D HA 0.122 4.762 4.640 -0.000 0.000 0.245 94 D C -1.405 174.885 176.300 -0.017 0.000 1.224 94 D CA -2.173 51.822 54.000 -0.009 0.000 0.879 94 D CB 1.314 42.116 40.800 0.003 0.000 1.057 94 D HN 0.294 nan 8.370 nan 0.000 0.491 95 P HA -0.025 nan 4.420 nan 0.000 0.237 95 P C 0.725 178.015 177.300 -0.016 0.000 1.178 95 P CA 0.362 63.449 63.100 -0.020 0.000 0.766 95 P CB 0.399 32.087 31.700 -0.019 0.000 0.876 96 R N -0.664 119.828 120.500 -0.012 0.000 2.276 96 R HA 0.122 4.462 4.340 -0.000 0.000 0.196 96 R C 1.143 177.436 176.300 -0.011 0.000 0.961 96 R CA 0.370 56.464 56.100 -0.010 0.000 1.024 96 R CB -0.249 30.048 30.300 -0.005 0.000 0.940 96 R HN 0.364 nan 8.270 nan 0.000 0.480 97 c N 0.000 118.592 118.600 -0.014 0.000 2.653 97 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 97 c CA 0.000 56.320 56.329 -0.015 0.000 1.963 97 c CB 0.000 42.504 42.510 -0.010 0.000 2.134 97 c HN 0.000 nan 8.230 nan 0.000 0.568