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 3izr_1_Z DATA FIRST_RESID 1 DATA SEQUENCE MVLKTELCRF SGQKIYPGKG IRFIRADSQV FLFANSKCKR YFHNRLKPAK DATA SEQUENCE LTWTAMYRKQ HKKDIHAEAV KKRRR 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.313 176.300 0.021 0.000 0.000 1 M CA 0.000 55.312 55.300 0.020 0.000 0.000 1 M CB 0.000 nan 32.600 nan 0.000 0.000 2 V N 1.801 121.731 119.914 0.027 0.000 2.673 2 V HA 0.620 4.740 4.120 -0.000 0.000 0.303 2 V C 1.422 177.525 176.094 0.017 0.000 1.046 2 V CA 0.944 63.260 62.300 0.027 0.000 1.126 2 V CB -0.053 nan 31.823 nan 0.000 0.934 2 V HN 2.470 nan 8.190 nan 0.000 0.487 3 L N 3.281 124.513 121.223 0.016 0.000 2.781 3 L HA 0.828 5.168 4.340 -0.000 0.000 0.245 3 L C 1.185 178.061 176.870 0.009 0.000 1.118 3 L CA 1.061 55.907 54.840 0.009 0.000 0.918 3 L CB -1.441 nan 42.059 nan 0.000 1.246 3 L HN 1.138 nan 8.230 nan 0.000 0.526 4 K N 0.100 120.510 120.400 0.016 0.000 2.221 4 K HA 0.917 5.237 4.320 -0.000 0.000 0.258 4 K C -0.107 176.502 176.600 0.015 0.000 0.944 4 K CA 0.204 56.498 56.287 0.012 0.000 0.823 4 K CB 0.596 nan 32.500 nan 0.000 1.113 4 K HN 1.644 nan 8.250 nan 0.000 0.431 5 T N 0.322 114.873 114.554 -0.005 0.000 2.840 5 T HA 0.680 5.030 4.350 -0.000 0.000 0.317 5 T C -0.878 173.793 174.700 -0.049 0.000 1.401 5 T CA -0.574 61.506 62.100 -0.033 0.000 1.028 5 T CB 1.046 nan 68.868 nan 0.000 1.317 5 T HN 0.457 nan 8.240 nan 0.000 0.495 6 E N 0.397 120.549 120.200 -0.081 0.000 2.370 6 E HA 0.739 5.089 4.350 -0.000 0.000 0.259 6 E C -1.369 175.180 176.600 -0.085 0.000 0.947 6 E CA -0.954 55.405 56.400 -0.069 0.000 0.809 6 E CB 2.464 32.130 29.700 -0.056 0.000 1.300 6 E HN 0.511 nan 8.360 nan 0.000 0.419 7 L N 1.392 122.583 121.223 -0.054 0.000 2.476 7 L HA 0.314 4.654 4.340 -0.000 0.000 0.269 7 L C -1.202 175.672 176.870 0.008 0.000 0.965 7 L CA -0.461 54.358 54.840 -0.035 0.000 0.845 7 L CB 1.458 43.500 42.059 -0.027 0.000 1.259 7 L HN 0.639 nan 8.230 nan 0.000 0.403 8 C N 5.887 125.219 119.300 0.054 0.000 2.442 8 C HA 0.324 4.784 4.460 -0.000 0.000 0.362 8 C C 1.455 176.565 174.990 0.200 0.000 1.242 8 C CA -0.409 58.703 59.018 0.158 0.000 1.741 8 C CB -0.583 27.290 27.740 0.222 0.000 2.378 8 C HN 0.828 nan 8.230 nan 0.000 0.549 9 R N 4.170 124.808 120.500 0.229 0.000 3.907 9 R HA 0.185 4.525 4.340 -0.000 0.000 0.241 9 R C -0.025 176.559 176.300 0.475 0.000 1.784 9 R CA 0.287 56.529 56.100 0.237 0.000 1.509 9 R CB 0.015 30.376 30.300 0.101 0.000 1.275 9 R HN 0.871 nan 8.270 nan 0.000 0.642 10 F N -2.412 117.702 119.950 0.274 0.000 1.759 10 F HA -0.003 4.524 4.527 0.000 0.000 0.239 10 F C 1.584 177.475 175.800 0.152 0.000 1.234 10 F CA 0.033 58.181 58.000 0.247 0.000 1.313 10 F CB -0.126 39.007 39.000 0.222 0.000 1.912 10 F HN -0.084 nan 8.300 nan 0.000 0.254 11 S N -0.097 115.859 115.700 0.427 0.000 2.575 11 S HA 0.301 4.771 4.470 -0.000 0.000 0.215 11 S C 1.613 176.317 174.600 0.173 0.000 0.966 11 S CA 1.120 59.512 58.200 0.320 0.000 0.911 11 S CB -0.633 62.938 63.200 0.618 0.000 0.780 11 S HN 1.124 nan 8.310 nan 0.000 0.514 12 G N 1.458 110.335 108.800 0.128 0.000 2.412 12 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.252 12 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.252 12 G C 0.108 175.064 174.900 0.093 0.000 1.038 12 G CA 0.640 45.784 45.100 0.074 0.000 0.628 12 G HN 0.872 nan 8.290 nan 0.000 0.531 13 Q N 1.580 121.474 119.800 0.158 0.000 2.386 13 Q HA 0.361 4.701 4.340 -0.000 0.000 0.282 13 Q C 0.677 176.701 176.000 0.040 0.000 1.050 13 Q CA 0.329 56.222 55.803 0.150 0.000 0.918 13 Q CB 0.311 29.197 28.738 0.247 0.000 1.266 13 Q HN 0.698 nan 8.270 nan 0.000 0.423 14 K N 2.591 122.969 120.400 -0.037 0.000 2.489 14 K HA 0.122 4.442 4.320 -0.000 0.000 0.278 14 K C -0.758 175.548 176.600 -0.491 0.000 1.000 14 K CA -0.092 56.075 56.287 -0.200 0.000 1.012 14 K CB 0.153 32.557 32.500 -0.159 0.000 0.903 14 K HN 0.566 nan 8.250 nan 0.000 0.485 15 I N 3.257 123.602 120.570 -0.375 0.000 2.342 15 I HA 0.107 4.277 4.170 -0.000 0.000 0.291 15 I C -0.355 175.474 176.117 -0.481 0.000 1.010 15 I CA -1.185 59.869 61.300 -0.411 0.000 1.308 15 I CB 0.191 38.112 38.000 -0.132 0.000 1.400 15 I HN 0.447 nan 8.210 nan 0.000 0.488 16 Y N 7.288 127.612 120.300 0.039 0.000 2.620 16 Y HA 0.129 4.679 4.550 -0.000 0.000 0.330 16 Y C -1.804 174.110 175.900 0.023 0.000 1.186 16 Y CA -2.042 56.075 58.100 0.028 0.000 1.467 16 Y CB -0.464 38.010 38.460 0.023 0.000 1.262 16 Y HN 0.395 nan 8.280 nan 0.000 0.550 17 P HA 0.152 nan 4.420 nan 0.000 0.275 17 P C 0.461 177.793 177.300 0.053 0.000 1.228 17 P CA 0.192 63.322 63.100 0.049 0.000 0.786 17 P CB 1.141 32.870 31.700 0.049 0.000 0.927 18 G N 0.485 109.305 108.800 0.033 0.000 2.246 18 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.273 18 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.273 18 G C -0.000 174.923 174.900 0.039 0.000 1.055 18 G CA 0.595 45.714 45.100 0.032 0.000 0.851 18 G HN 0.729 nan 8.290 nan 0.000 0.500 19 K N -1.527 118.897 120.400 0.041 0.000 2.571 19 K HA 0.764 5.084 4.320 -0.000 0.000 0.289 19 K C 0.637 177.263 176.600 0.043 0.000 1.028 19 K CA 1.113 57.431 56.287 0.051 0.000 0.895 19 K CB 1.090 33.639 32.500 0.082 0.000 1.534 19 K HN 1.818 nan 8.250 nan 0.000 0.421 20 G N 0.285 109.117 108.800 0.053 0.000 2.828 20 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.463 20 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.463 20 G C -1.236 173.702 174.900 0.062 0.000 1.394 20 G CA -0.264 44.873 45.100 0.062 0.000 0.862 20 G HN 0.469 nan 8.290 nan 0.000 0.540 21 I N -0.396 120.224 120.570 0.083 0.000 2.619 21 I HA 0.621 4.791 4.170 -0.000 0.000 0.292 21 I C 0.220 176.371 176.117 0.058 0.000 1.100 21 I CA -0.566 60.789 61.300 0.091 0.000 1.043 21 I CB 2.284 40.364 38.000 0.132 0.000 1.239 21 I HN 0.716 nan 8.210 nan 0.000 0.420 22 R N 5.269 125.796 120.500 0.044 0.000 2.320 22 R HA 0.456 4.796 4.340 -0.000 0.000 0.319 22 R C -1.619 174.723 176.300 0.070 0.000 0.969 22 R CA -0.538 55.562 56.100 -0.000 0.000 0.857 22 R CB 0.722 31.012 30.300 -0.017 0.000 1.160 22 R HN 0.498 nan 8.270 nan 0.000 0.491 23 F N 6.724 126.594 119.950 -0.134 0.000 2.420 23 F HA 0.377 4.904 4.527 -0.000 0.000 0.352 23 F C -0.493 175.315 175.800 0.014 0.000 1.108 23 F CA -1.211 56.762 58.000 -0.045 0.000 1.162 23 F CB 0.688 39.623 39.000 -0.110 0.000 1.118 23 F HN 0.333 nan 8.300 nan 0.000 0.510 24 I N 7.003 127.224 120.570 -0.582 0.000 2.304 24 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 24 I C 0.349 175.930 176.117 -0.893 0.000 1.018 24 I CA -0.345 60.643 61.300 -0.520 0.000 1.260 24 I CB 0.703 38.555 38.000 -0.246 0.000 1.390 24 I HN 0.626 nan 8.210 nan 0.000 0.475 25 R N 3.941 124.080 120.500 -0.602 0.000 2.528 25 R HA 0.530 4.870 4.340 -0.000 0.000 0.271 25 R C 1.062 177.290 176.300 -0.119 0.000 1.056 25 R CA -0.162 55.729 56.100 -0.348 0.000 1.117 25 R CB 1.380 31.723 30.300 0.072 0.000 1.085 25 R HN 0.716 nan 8.270 nan 0.000 0.530 26 A N 1.763 124.575 122.820 -0.014 0.000 2.121 26 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 26 A C 0.647 178.240 177.584 0.015 0.000 1.154 26 A CA 1.511 53.551 52.037 0.007 0.000 0.679 26 A CB -0.311 18.715 19.000 0.043 0.000 0.795 26 A HN 0.848 nan 8.150 nan 0.000 0.458 27 D N -2.045 118.375 120.400 0.034 0.000 2.358 27 D HA 0.242 4.882 4.640 -0.000 0.000 0.224 27 D C 0.446 176.757 176.300 0.017 0.000 1.123 27 D CA 0.603 54.623 54.000 0.034 0.000 0.833 27 D CB -0.293 40.542 40.800 0.058 0.000 0.946 27 D HN 0.105 nan 8.370 nan 0.000 0.505 28 S N -1.269 114.426 115.700 -0.008 0.000 3.091 28 S HA -0.202 4.268 4.470 -0.000 0.000 0.275 28 S C 0.088 174.665 174.600 -0.038 0.000 1.306 28 S CA 0.193 58.374 58.200 -0.032 0.000 1.083 28 S CB -1.824 61.360 63.200 -0.026 0.000 1.313 28 S HN 0.590 nan 8.310 nan 0.000 0.673 29 Q N 0.949 120.746 119.800 -0.006 0.000 2.293 29 Q HA 0.494 4.834 4.340 -0.000 0.000 0.251 29 Q C 0.236 176.212 176.000 -0.040 0.000 0.930 29 Q CA -0.183 55.613 55.803 -0.012 0.000 0.893 29 Q CB 1.310 30.116 28.738 0.113 0.000 1.215 29 Q HN 0.442 nan 8.270 nan 0.000 0.425 30 V N -0.362 119.457 119.914 -0.159 0.000 2.448 30 V HA 0.623 4.743 4.120 -0.000 0.000 0.295 30 V C -1.003 174.918 176.094 -0.289 0.000 1.025 30 V CA -0.765 61.441 62.300 -0.156 0.000 0.859 30 V CB 0.564 32.301 31.823 -0.144 0.000 0.988 30 V HN 0.544 nan 8.190 nan 0.000 0.431 31 F N 4.571 124.368 119.950 -0.254 0.000 2.495 31 F HA 0.699 5.226 4.527 0.000 0.000 0.327 31 F C -0.180 175.238 175.800 -0.636 0.000 1.103 31 F CA -0.900 56.825 58.000 -0.458 0.000 0.949 31 F CB 2.181 40.786 39.000 -0.657 0.000 1.142 31 F HN 0.300 nan 8.300 nan 0.000 0.457 32 L N 4.770 125.774 121.223 -0.366 0.000 2.298 32 L HA 0.457 4.797 4.340 -0.000 0.000 0.284 32 L C -1.035 175.777 176.870 -0.096 0.000 1.013 32 L CA -0.406 54.300 54.840 -0.223 0.000 0.824 32 L CB 0.808 42.820 42.059 -0.078 0.000 1.221 32 L HN 0.543 nan 8.230 nan 0.000 0.418 33 F N 1.551 121.528 119.950 0.045 0.000 2.467 33 F HA 0.408 4.935 4.527 -0.000 0.000 0.336 33 F C 1.184 176.993 175.800 0.015 0.000 1.123 33 F CA -0.859 57.150 58.000 0.015 0.000 0.964 33 F CB 1.989 40.939 39.000 -0.083 0.000 1.136 33 F HN 0.605 nan 8.300 nan 0.000 0.447 34 A N 2.882 125.833 122.820 0.218 0.000 1.972 34 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 34 A C 0.733 178.370 177.584 0.088 0.000 1.169 34 A CA 1.548 53.662 52.037 0.129 0.000 0.635 34 A CB -0.386 18.694 19.000 0.135 0.000 0.810 34 A HN 0.816 nan 8.150 nan 0.000 0.446 35 N N -3.049 115.686 118.700 0.059 0.000 2.927 35 N HA 0.061 4.801 4.740 -0.000 0.000 0.248 35 N C 0.145 175.641 175.510 -0.023 0.000 1.443 35 N CA 0.263 53.322 53.050 0.016 0.000 0.870 35 N CB 0.720 39.205 38.487 -0.003 0.000 1.444 35 N HN -0.104 nan 8.380 nan 0.000 0.519 36 S N -0.154 115.525 115.700 -0.036 0.000 2.481 36 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 36 S C 1.468 176.003 174.600 -0.109 0.000 0.996 36 S CA 1.372 59.536 58.200 -0.060 0.000 0.942 36 S CB -0.362 62.809 63.200 -0.048 0.000 0.768 36 S HN 0.615 nan 8.310 nan 0.000 0.520 37 K N 0.265 120.598 120.400 -0.112 0.000 2.147 37 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 37 K C 2.055 178.538 176.600 -0.195 0.000 1.049 37 K CA 1.722 57.920 56.287 -0.149 0.000 0.936 37 K CB -0.516 31.921 32.500 -0.104 0.000 0.722 37 K HN 0.484 nan 8.250 nan 0.000 0.446 38 C N 1.554 120.740 119.300 -0.190 0.000 2.413 38 C HA -0.110 4.350 4.460 -0.000 0.000 0.276 38 C C 2.294 176.896 174.990 -0.646 0.000 1.236 38 C CA 1.495 60.304 59.018 -0.348 0.000 1.735 38 C CB -0.793 26.769 27.740 -0.296 0.000 2.031 38 C HN 0.600 nan 8.230 nan 0.000 0.474 39 K N 1.773 121.826 120.400 -0.578 0.000 2.296 39 K HA -0.085 4.235 4.320 -0.000 0.000 0.200 39 K C 1.876 178.035 176.600 -0.735 0.000 1.048 39 K CA 1.103 56.953 56.287 -0.728 0.000 0.966 39 K CB -0.341 31.913 32.500 -0.411 0.000 0.754 39 K HN 0.594 nan 8.250 nan 0.000 0.466 40 R N 0.336 120.558 120.500 -0.463 0.000 2.083 40 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 40 R C 1.665 177.806 176.300 -0.265 0.000 1.137 40 R CA 1.410 57.317 56.100 -0.322 0.000 0.951 40 R CB -1.229 28.881 30.300 -0.317 0.000 0.851 40 R HN 0.095 nan 8.270 nan 0.000 0.434 41 Y N 0.081 120.172 120.300 -0.349 0.000 2.200 41 Y HA -0.101 4.449 4.550 0.000 0.000 0.290 41 Y C 2.136 177.917 175.900 -0.197 0.000 1.137 41 Y CA 0.873 58.825 58.100 -0.248 0.000 1.163 41 Y CB -0.661 37.617 38.460 -0.304 0.000 0.988 41 Y HN 0.037 nan 8.280 nan 0.000 0.518 42 F N 0.283 119.968 119.950 -0.441 0.000 2.120 42 F HA -0.291 4.236 4.527 -0.000 0.000 0.300 42 F C 2.316 178.019 175.800 -0.163 0.000 1.095 42 F CA 2.130 59.932 58.000 -0.330 0.000 1.249 42 F CB -0.702 37.914 39.000 -0.640 0.000 0.995 42 F HN 0.216 nan 8.300 nan 0.000 0.480 43 H N -1.180 117.825 119.070 -0.110 0.000 2.421 43 H HA -0.108 4.448 4.556 0.000 0.000 0.298 43 H C 1.603 176.852 175.328 -0.132 0.000 1.087 43 H CA 1.276 57.220 56.048 -0.174 0.000 1.330 43 H CB -0.378 29.311 29.762 -0.122 0.000 1.388 43 H HN 0.341 nan 8.280 nan 0.000 0.526 44 N N 0.466 119.196 118.700 0.050 0.000 2.512 44 N HA -0.023 4.717 4.740 -0.000 0.000 0.183 44 N C -0.105 175.425 175.510 0.033 0.000 1.073 44 N CA 0.367 53.443 53.050 0.044 0.000 0.911 44 N CB 0.290 38.824 38.487 0.078 0.000 0.964 44 N HN 0.171 nan 8.380 nan 0.000 0.447 45 R N -0.990 119.514 120.500 0.007 0.000 3.624 45 R HA -0.086 4.254 4.340 -0.000 0.000 0.315 45 R C -1.260 175.087 176.300 0.077 0.000 1.153 45 R CA 0.110 56.212 56.100 0.003 0.000 0.827 45 R CB -1.852 28.444 30.300 -0.008 0.000 1.406 45 R HN 0.082 nan 8.270 nan 0.000 0.479 46 L N 1.578 122.902 121.223 0.168 0.000 2.325 46 L HA 0.196 4.536 4.340 -0.000 0.000 0.284 46 L C 0.809 177.789 176.870 0.184 0.000 1.089 46 L CA -0.050 54.895 54.840 0.174 0.000 0.836 46 L CB 0.835 43.020 42.059 0.211 0.000 1.184 46 L HN 0.017 nan 8.230 nan 0.000 0.444 47 K N 7.385 127.820 120.400 0.059 0.000 2.451 47 K HA 0.077 4.397 4.320 -0.000 0.000 0.280 47 K C -1.473 175.011 176.600 -0.193 0.000 1.020 47 K CA -0.871 55.397 56.287 -0.031 0.000 1.008 47 K CB 0.623 33.114 32.500 -0.015 0.000 0.917 47 K HN 0.254 nan 8.250 nan 0.000 0.478 48 P HA -0.013 nan 4.420 nan 0.000 0.236 48 P C 0.123 177.216 177.300 -0.346 0.000 1.177 48 P CA 0.539 63.237 63.100 -0.670 0.000 0.773 48 P CB 0.326 31.263 31.700 -1.271 0.000 0.878 49 A N 0.101 122.788 122.820 -0.220 0.000 2.208 49 A HA -0.015 4.305 4.320 -0.000 0.000 0.209 49 A C 1.827 179.365 177.584 -0.077 0.000 1.161 49 A CA 0.573 52.555 52.037 -0.091 0.000 0.782 49 A CB -0.738 18.235 19.000 -0.045 0.000 0.816 49 A HN 0.012 nan 8.150 nan 0.000 0.477 50 K N 0.592 120.918 120.400 -0.123 0.000 2.827 50 K HA 0.432 4.752 4.320 -0.000 0.000 0.222 50 K C -0.764 175.737 176.600 -0.166 0.000 1.114 50 K CA -0.195 56.016 56.287 -0.126 0.000 1.206 50 K CB -0.548 31.904 32.500 -0.081 0.000 1.035 50 K HN 0.405 nan 8.250 nan 0.000 0.464 51 L N -0.025 121.070 121.223 -0.214 0.000 3.462 51 L HA -0.234 4.106 4.340 -0.000 0.000 0.457 51 L C 1.279 178.019 176.870 -0.217 0.000 1.280 51 L CA 0.471 55.164 54.840 -0.246 0.000 0.867 51 L CB -2.672 39.225 42.059 -0.271 0.000 1.878 51 L HN 0.368 nan 8.230 nan 0.000 0.769 52 T N -2.675 111.708 114.554 -0.285 0.000 2.708 52 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 52 T C 1.381 176.075 174.700 -0.011 0.000 1.037 52 T CA 1.684 63.568 62.100 -0.359 0.000 1.146 52 T CB -0.238 68.169 68.868 -0.767 0.000 0.865 52 T HN 0.762 nan 8.240 nan 0.000 0.435 53 W N 2.411 123.709 121.300 -0.004 0.000 2.699 53 W HA 0.273 4.933 4.660 -0.000 0.000 0.265 53 W C 0.051 176.596 176.519 0.044 0.000 1.210 53 W CA 0.150 57.537 57.345 0.070 0.000 1.414 53 W CB -0.636 28.898 29.460 0.124 0.000 1.043 53 W HN 0.216 nan 8.180 nan 0.000 0.599 54 T N -0.028 114.512 114.554 -0.023 0.000 2.897 54 T HA 0.607 4.957 4.350 -0.000 0.000 0.294 54 T C 0.629 174.818 174.700 -0.852 0.000 1.004 54 T CA 0.088 62.003 62.100 -0.308 0.000 1.106 54 T CB 2.643 71.375 68.868 -0.226 0.000 0.949 54 T HN 0.141 nan 8.240 nan 0.000 0.520 55 A N 2.782 125.108 122.820 -0.823 0.000 2.686 55 A HA 0.522 4.842 4.320 -0.000 0.000 0.221 55 A C 1.298 178.487 177.584 -0.657 0.000 2.249 55 A CA -0.332 50.961 52.037 -1.239 0.000 1.005 55 A CB -0.404 18.172 19.000 -0.705 0.000 1.391 55 A HN 0.694 nan 8.150 nan 0.000 0.536 56 M N 0.690 120.071 119.600 -0.365 0.000 3.709 56 M HA 0.335 4.815 4.480 -0.000 0.000 0.202 56 M C -0.412 175.824 176.300 -0.106 0.000 1.360 56 M CA -0.701 54.474 55.300 -0.209 0.000 1.600 56 M CB -1.238 31.241 32.600 -0.201 0.000 1.061 56 M HN 0.570 nan 8.290 nan 0.000 0.575 57 Y N 0.880 121.027 120.300 -0.255 0.000 3.155 57 Y HA 0.427 4.977 4.550 -0.000 0.000 0.362 57 Y C 1.112 176.927 175.900 -0.142 0.000 1.103 57 Y CA 0.637 58.627 58.100 -0.182 0.000 1.328 57 Y CB 0.415 38.765 38.460 -0.185 0.000 1.195 57 Y HN 0.433 nan 8.280 nan 0.000 0.801 58 R N -0.716 119.592 120.500 -0.320 0.000 3.785 58 R HA -0.209 4.131 4.340 -0.000 0.000 0.476 58 R C -0.489 175.625 176.300 -0.312 0.000 0.905 58 R CA 1.114 57.080 56.100 -0.224 0.000 1.412 58 R CB -2.583 27.652 30.300 -0.107 0.000 2.077 58 R HN 0.589 nan 8.270 nan 0.000 0.504 59 K N 2.472 122.574 120.400 -0.496 0.000 2.489 59 K HA 0.122 4.442 4.320 -0.000 0.000 0.278 59 K C -0.035 176.351 176.600 -0.357 0.000 1.000 59 K CA -0.325 55.719 56.287 -0.405 0.000 1.012 59 K CB 0.492 32.730 32.500 -0.437 0.000 0.903 59 K HN -0.058 nan 8.250 nan 0.000 0.485 60 Q N 1.210 120.892 119.800 -0.197 0.000 2.568 60 Q HA -0.193 4.147 4.340 -0.000 0.000 0.367 60 Q C 1.036 176.973 176.000 -0.105 0.000 1.138 60 Q CA 1.528 57.256 55.803 -0.125 0.000 1.109 60 Q CB -0.243 28.446 28.738 -0.081 0.000 1.138 60 Q HN 0.908 nan 8.270 nan 0.000 0.419 61 H N 0.894 119.931 119.070 -0.055 0.000 2.523 61 H HA 0.588 5.144 4.556 -0.000 0.000 0.233 61 H C 1.101 176.420 175.328 -0.014 0.000 1.568 61 H CA 0.986 57.024 56.048 -0.016 0.000 1.555 61 H CB 0.020 nan 29.762 nan 0.000 1.644 61 H HN 0.703 nan 8.280 nan 0.000 0.799 62 K N -2.667 117.733 120.400 -0.000 0.000 2.941 62 K HA 0.768 5.088 4.320 -0.000 0.000 0.249 62 K C 1.029 177.633 176.600 0.006 0.000 2.165 62 K CA 2.540 58.827 56.287 -0.001 0.000 1.282 62 K CB -0.565 nan 32.500 nan 0.000 2.449 62 K HN 1.826 nan 8.250 nan 0.000 0.426 63 K N -1.290 119.118 120.400 0.014 0.000 4.085 63 K HA 0.536 4.856 4.320 -0.000 0.000 0.515 63 K C -0.011 176.609 176.600 0.033 0.000 0.970 63 K CA 0.940 57.241 56.287 0.023 0.000 0.835 63 K CB -0.954 nan 32.500 nan 0.000 1.590 63 K HN 1.238 nan 8.250 nan 0.000 0.659 64 D N -1.342 119.089 120.400 0.053 0.000 2.475 64 D HA 0.932 5.572 4.640 -0.000 0.000 0.286 64 D C 0.797 177.137 176.300 0.066 0.000 1.205 64 D CA 0.663 54.703 54.000 0.068 0.000 1.092 64 D CB 0.327 nan 40.800 nan 0.000 1.147 64 D HN 2.125 nan 8.370 nan 0.000 0.575 65 I N -1.096 119.526 120.570 0.087 0.000 2.692 65 I HA 0.586 4.756 4.170 -0.000 0.000 0.293 65 I C -0.069 176.153 176.117 0.175 0.000 1.200 65 I CA -1.065 60.291 61.300 0.092 0.000 1.036 65 I CB 1.045 nan 38.000 nan 0.000 1.258 65 I HN 0.711 nan 8.210 nan 0.000 0.421 66 H N 3.019 122.089 119.070 0.001 0.000 2.815 66 H HA 0.521 5.077 4.556 -0.000 0.000 0.389 66 H C 1.413 176.741 175.328 0.001 0.000 1.585 66 H CA 0.761 56.809 56.048 0.001 0.000 1.472 66 H CB 0.698 30.461 29.762 0.001 0.000 1.519 66 H HN 0.973 nan 8.280 nan 0.000 0.603 67 A N 0.310 123.201 122.820 0.119 0.000 2.348 67 A HA 0.089 4.409 4.320 -0.000 0.000 0.224 67 A C 0.316 177.929 177.584 0.048 0.000 1.227 67 A CA -0.174 51.896 52.037 0.055 0.000 0.885 67 A CB -0.273 18.739 19.000 0.021 0.000 0.933 67 A HN 0.655 nan 8.150 nan 0.000 0.506 68 E N -0.114 120.125 120.200 0.064 0.000 2.442 68 E HA 0.417 4.767 4.350 -0.000 0.000 0.262 68 E C 1.137 177.754 176.600 0.029 0.000 1.004 68 E CA 0.859 57.286 56.400 0.045 0.000 0.928 68 E CB 0.264 29.995 29.700 0.052 0.000 0.937 68 E HN 0.777 nan 8.360 nan 0.000 0.446 69 A N 2.746 125.578 122.820 0.020 0.000 5.236 69 A HA -0.332 3.988 4.320 -0.000 0.000 0.326 69 A C 1.060 178.652 177.584 0.013 0.000 1.825 69 A CA 2.421 54.466 52.037 0.014 0.000 0.710 69 A CB -2.132 16.874 19.000 0.010 0.000 1.383 69 A HN 1.914 nan 8.150 nan 0.000 0.386 70 V N -3.978 115.943 119.914 0.011 0.000 5.479 70 V HA -0.111 4.009 4.120 -0.000 0.000 0.289 70 V C 0.222 176.321 176.094 0.008 0.000 0.595 70 V CA 2.905 65.211 62.300 0.010 0.000 0.649 70 V CB -2.490 29.341 31.823 0.013 0.000 0.390 70 V HN 2.778 nan 8.190 nan 0.000 0.974 71 K N 0.236 120.639 120.400 0.007 0.000 6.536 71 K HA -0.171 4.149 4.320 -0.000 0.000 0.703 71 K C 0.050 176.653 176.600 0.005 0.000 1.892 71 K CA 1.209 57.499 56.287 0.005 0.000 1.651 71 K CB -0.854 31.649 32.500 0.004 0.000 1.852 71 K HN 0.994 nan 8.250 nan 0.000 0.324 72 K N 2.956 123.359 120.400 0.005 0.000 3.460 72 K HA -0.001 4.319 4.320 -0.000 0.000 0.151 72 K C -0.352 176.250 176.600 0.004 0.000 1.214 72 K CA 0.120 56.410 56.287 0.005 0.000 0.746 72 K CB 0.155 32.659 32.500 0.006 0.000 0.933 72 K HN 0.664 nan 8.250 nan 0.000 0.424 73 R N -0.296 120.206 120.500 0.003 0.000 3.531 73 R HA -0.220 4.120 4.340 -0.000 0.000 0.280 73 R C -1.090 175.212 176.300 0.003 0.000 1.130 73 R CA 1.541 57.643 56.100 0.003 0.000 0.757 73 R CB -1.343 28.958 30.300 0.003 0.000 1.218 73 R HN 0.451 nan 8.270 nan 0.000 0.454 74 R N -0.894 119.608 120.500 0.003 0.000 2.574 74 R HA 0.807 5.147 4.340 -0.000 0.000 0.288 74 R C -0.343 175.959 176.300 0.003 0.000 1.004 74 R CA 0.217 56.319 56.100 0.004 0.000 0.895 74 R CB 1.135 nan 30.300 nan 0.000 1.191 74 R HN 0.646 nan 8.270 nan 0.000 0.444 75 R N 0.000 120.502 120.500 0.003 0.000 2.786 75 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 75 R CA 0.000 56.101 56.100 0.002 0.000 0.921 75 R CB 0.000 nan 30.300 nan 0.000 0.687 75 R HN 0.000 nan 8.270 nan 0.000 0.535