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 3ofz_1_S DATA FIRST_RESID 1 DATA SEQUENCE METIAKHRHA RSSAQKVRLV ADLIRGKKVS QALDILTYTN KKAAVLVKKV DATA SEQUENCE LESAIANAEH NDGADIDDLK VTKIFVDEGP SMKRIMPRAK GRADRILKRT DATA SEQUENCE SHITVVVSDR 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 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 E N 0.674 120.886 120.200 0.020 0.000 2.045 2 E HA 0.026 4.376 4.350 -0.000 0.000 0.190 2 E C -0.100 176.516 176.600 0.028 0.000 0.968 2 E CA 1.149 57.564 56.400 0.025 0.000 0.813 2 E CB 0.274 29.991 29.700 0.028 0.000 0.780 2 E HN 0.882 nan 8.360 nan 0.000 0.455 3 T N 1.396 115.966 114.554 0.026 0.000 0.578 3 T HA -0.172 4.178 4.350 -0.000 0.000 0.769 3 T C -0.272 174.444 174.700 0.027 0.000 0.992 3 T CA 0.586 62.701 62.100 0.026 0.000 4.055 3 T CB -1.121 67.762 68.868 0.025 0.000 2.290 3 T HN 0.330 nan 8.240 nan 0.000 0.395 4 I N 1.562 122.146 120.570 0.024 0.000 3.264 4 I HA 0.968 5.138 4.170 -0.000 0.000 0.315 4 I C -0.543 175.577 176.117 0.005 0.000 1.154 4 I CA -1.162 60.150 61.300 0.020 0.000 0.962 4 I CB 1.887 39.907 38.000 0.033 0.000 1.265 4 I HN 1.114 nan 8.210 nan 0.000 0.463 5 A N 2.693 125.509 122.820 -0.008 0.000 2.549 5 A HA 0.798 5.118 4.320 -0.000 0.000 0.297 5 A C -1.317 176.247 177.584 -0.033 0.000 1.061 5 A CA -0.673 51.353 52.037 -0.019 0.000 0.690 5 A CB 1.875 20.864 19.000 -0.018 0.000 1.287 5 A HN 0.895 nan 8.150 nan 0.000 0.402 6 K N 0.983 121.366 120.400 -0.030 0.000 2.532 6 K HA 0.562 4.882 4.320 -0.000 0.000 0.265 6 K C -1.682 174.941 176.600 0.038 0.000 0.948 6 K CA -0.880 55.391 56.287 -0.027 0.000 0.842 6 K CB 1.750 34.207 32.500 -0.073 0.000 1.392 6 K HN 0.656 nan 8.250 nan 0.000 0.436 7 H N 2.256 121.289 119.070 -0.060 0.000 2.673 7 H HA 0.337 4.893 4.556 -0.000 0.000 0.293 7 H C -1.042 174.282 175.328 -0.005 0.000 1.065 7 H CA -0.758 55.275 56.048 -0.026 0.000 1.236 7 H CB 0.509 30.262 29.762 -0.015 0.000 1.389 7 H HN 0.502 nan 8.280 nan 0.000 0.481 8 R N 3.478 124.114 120.500 0.226 0.000 2.349 8 R HA 0.222 4.562 4.340 -0.000 0.000 0.299 8 R C 0.009 176.417 176.300 0.179 0.000 1.027 8 R CA -0.581 55.513 56.100 -0.010 0.000 0.958 8 R CB 0.718 30.785 30.300 -0.389 0.000 1.047 8 R HN 0.819 nan 8.270 nan 0.000 0.468 9 H N -1.379 117.908 119.070 0.361 0.000 3.132 9 H HA -0.153 4.403 4.556 -0.000 0.000 0.237 9 H C -0.087 175.203 175.328 -0.063 0.000 1.189 9 H CA 0.436 56.573 56.048 0.149 0.000 1.129 9 H CB -1.612 28.235 29.762 0.141 0.000 1.225 9 H HN 0.851 nan 8.280 nan 0.000 0.323 10 A N 1.264 123.904 122.820 -0.301 0.000 2.598 10 A HA 0.074 4.394 4.320 -0.000 0.000 0.239 10 A C 1.248 178.700 177.584 -0.219 0.000 1.032 10 A CA 0.607 52.257 52.037 -0.646 0.000 0.760 10 A CB -0.033 18.474 19.000 -0.821 0.000 0.946 10 A HN 0.422 nan 8.150 nan 0.000 0.512 11 R N 1.966 122.396 120.500 -0.116 0.000 3.541 11 R HA 0.204 4.544 4.340 -0.000 0.000 0.277 11 R C 0.571 176.842 176.300 -0.048 0.000 1.539 11 R CA 0.311 56.384 56.100 -0.045 0.000 1.338 11 R CB -0.029 30.271 30.300 0.001 0.000 1.343 11 R HN 0.729 nan 8.270 nan 0.000 0.623 12 S N -1.871 113.783 115.700 -0.076 0.000 2.618 12 S HA 0.295 4.765 4.470 -0.000 0.000 0.284 12 S C 1.226 175.787 174.600 -0.064 0.000 1.102 12 S CA -0.163 58.003 58.200 -0.057 0.000 0.984 12 S CB 0.976 64.143 63.200 -0.055 0.000 1.280 12 S HN 0.297 nan 8.310 nan 0.000 0.525 13 S N -0.072 115.594 115.700 -0.055 0.000 2.517 13 S HA 0.619 5.089 4.470 -0.000 0.000 0.228 13 S C 1.130 175.689 174.600 -0.067 0.000 1.060 13 S CA 0.956 59.123 58.200 -0.055 0.000 0.937 13 S CB -0.041 63.137 63.200 -0.037 0.000 0.840 13 S HN 1.766 nan 8.310 nan 0.000 0.546 14 A N 0.882 123.668 122.820 -0.056 0.000 3.249 14 A HA -0.181 4.139 4.320 -0.000 0.000 0.197 14 A C 1.650 179.217 177.584 -0.029 0.000 1.275 14 A CA 0.857 52.863 52.037 -0.051 0.000 1.216 14 A CB -1.886 17.079 19.000 -0.058 0.000 0.963 14 A HN 0.414 nan 8.150 nan 0.000 0.478 15 Q N 0.348 120.134 119.800 -0.024 0.000 2.242 15 Q HA -0.260 4.080 4.340 -0.000 0.000 0.211 15 Q C 1.853 177.845 176.000 -0.013 0.000 0.992 15 Q CA 2.381 58.176 55.803 -0.014 0.000 0.889 15 Q CB -0.180 28.550 28.738 -0.014 0.000 0.913 15 Q HN 0.785 nan 8.270 nan 0.000 0.422 16 K N -1.017 119.372 120.400 -0.019 0.000 2.067 16 K HA -0.014 4.306 4.320 -0.000 0.000 0.203 16 K C 2.048 178.639 176.600 -0.016 0.000 1.048 16 K CA 0.939 57.217 56.287 -0.016 0.000 0.954 16 K CB 0.176 32.665 32.500 -0.019 0.000 0.737 16 K HN 0.019 nan 8.250 nan 0.000 0.444 17 V N 1.917 121.816 119.914 -0.025 0.000 2.229 17 V HA -0.176 3.944 4.120 -0.000 0.000 0.243 17 V C 0.547 176.632 176.094 -0.015 0.000 1.042 17 V CA 1.205 63.489 62.300 -0.026 0.000 1.000 17 V CB -0.363 31.433 31.823 -0.045 0.000 0.637 17 V HN 0.322 nan 8.190 nan 0.000 0.446 18 R N 0.260 120.753 120.500 -0.012 0.000 2.513 18 R HA 0.175 4.515 4.340 -0.000 0.000 0.333 18 R C 0.085 176.387 176.300 0.004 0.000 0.925 18 R CA 0.258 56.360 56.100 0.003 0.000 1.072 18 R CB 0.086 30.392 30.300 0.011 0.000 0.914 18 R HN 0.304 nan 8.270 nan 0.000 0.408 19 L N 2.174 123.401 121.223 0.007 0.000 1.303 19 L HA -0.229 4.111 4.340 -0.000 0.000 0.130 19 L C 1.221 178.096 176.870 0.009 0.000 1.565 19 L CA 0.768 55.613 54.840 0.007 0.000 1.239 19 L CB -0.804 41.257 42.059 0.003 0.000 2.065 19 L HN 0.335 nan 8.230 nan 0.000 0.440 20 V N 1.047 120.964 119.914 0.005 0.000 2.295 20 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 20 V C 2.587 178.686 176.094 0.009 0.000 1.049 20 V CA 2.299 64.604 62.300 0.007 0.000 1.024 20 V CB -0.912 30.913 31.823 0.002 0.000 0.648 20 V HN 0.596 nan 8.190 nan 0.000 0.447 21 A N 0.126 122.950 122.820 0.006 0.000 1.927 21 A HA -0.322 3.998 4.320 -0.000 0.000 0.220 21 A C 1.916 179.513 177.584 0.022 0.000 1.185 21 A CA 2.431 54.474 52.037 0.010 0.000 0.639 21 A CB -0.727 18.278 19.000 0.008 0.000 0.820 21 A HN 0.570 nan 8.150 nan 0.000 0.451 22 D N -0.280 120.133 120.400 0.022 0.000 2.178 22 D HA -0.049 4.591 4.640 -0.000 0.000 0.202 22 D C 1.805 178.119 176.300 0.024 0.000 0.974 22 D CA 0.808 54.823 54.000 0.025 0.000 0.841 22 D CB -0.323 40.491 40.800 0.022 0.000 0.953 22 D HN 0.484 nan 8.370 nan 0.000 0.478 23 L N 0.164 121.399 121.223 0.021 0.000 2.131 23 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 23 L C 2.018 178.902 176.870 0.024 0.000 1.092 23 L CA 0.570 55.423 54.840 0.022 0.000 0.759 23 L CB -0.151 41.921 42.059 0.023 0.000 0.903 23 L HN 0.058 nan 8.230 nan 0.000 0.435 24 I N -0.663 119.922 120.570 0.024 0.000 2.584 24 I HA -0.057 4.113 4.170 -0.000 0.000 0.255 24 I C 1.504 177.638 176.117 0.028 0.000 1.145 24 I CA 0.477 61.791 61.300 0.024 0.000 1.462 24 I CB -0.689 37.323 38.000 0.020 0.000 1.102 24 I HN 0.206 nan 8.210 nan 0.000 0.433 25 R N 1.246 121.766 120.500 0.032 0.000 2.486 25 R HA 0.092 4.432 4.340 -0.000 0.000 0.303 25 R C 1.146 177.466 176.300 0.033 0.000 0.958 25 R CA 1.119 57.243 56.100 0.039 0.000 1.077 25 R CB -0.062 30.265 30.300 0.046 0.000 0.921 25 R HN 0.502 nan 8.270 nan 0.000 0.406 26 G N 3.079 111.899 108.800 0.034 0.000 2.162 26 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 26 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 26 G C -0.052 174.862 174.900 0.023 0.000 0.976 26 G CA 0.263 45.380 45.100 0.028 0.000 0.655 26 G HN 0.535 nan 8.290 nan 0.000 0.533 27 K N 0.324 120.738 120.400 0.024 0.000 2.117 27 K HA 0.378 4.698 4.320 -0.000 0.000 0.240 27 K C 0.722 177.334 176.600 0.021 0.000 1.031 27 K CA -0.480 55.820 56.287 0.022 0.000 0.909 27 K CB 0.587 33.100 32.500 0.023 0.000 1.097 27 K HN 0.250 nan 8.250 nan 0.000 0.492 28 K N 1.040 121.452 120.400 0.020 0.000 2.379 28 K HA 0.040 4.360 4.320 -0.000 0.000 0.284 28 K C 1.395 178.007 176.600 0.020 0.000 1.044 28 K CA -0.278 56.020 56.287 0.019 0.000 0.974 28 K CB 0.690 33.200 32.500 0.017 0.000 0.962 28 K HN 0.200 nan 8.250 nan 0.000 0.474 29 V N 2.365 122.290 119.914 0.019 0.000 2.311 29 V HA -0.374 3.746 4.120 -0.000 0.000 0.256 29 V C 2.518 178.623 176.094 0.018 0.000 1.077 29 V CA 2.487 64.797 62.300 0.018 0.000 1.067 29 V CB -0.607 31.225 31.823 0.016 0.000 0.659 29 V HN 1.026 nan 8.190 nan 0.000 0.451 30 S N -0.949 114.763 115.700 0.019 0.000 2.363 30 S HA -0.366 4.104 4.470 -0.000 0.000 0.218 30 S C 2.070 176.686 174.600 0.027 0.000 1.035 30 S CA 2.370 60.583 58.200 0.022 0.000 1.043 30 S CB -0.502 62.710 63.200 0.021 0.000 0.986 30 S HN 0.676 nan 8.310 nan 0.000 0.423 31 Q N 0.443 120.259 119.800 0.027 0.000 2.135 31 Q HA -0.107 4.233 4.340 -0.000 0.000 0.204 31 Q C 2.395 178.416 176.000 0.034 0.000 0.981 31 Q CA 1.309 57.132 55.803 0.032 0.000 0.856 31 Q CB -0.615 28.139 28.738 0.027 0.000 0.902 31 Q HN 0.738 nan 8.270 nan 0.000 0.425 32 A N 1.123 123.959 122.820 0.027 0.000 1.863 32 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 32 A C 1.889 179.488 177.584 0.024 0.000 1.233 32 A CA 1.678 53.730 52.037 0.024 0.000 0.655 32 A CB -1.139 17.873 19.000 0.019 0.000 0.839 32 A HN 0.416 nan 8.150 nan 0.000 0.454 33 L N -0.024 121.210 121.223 0.019 0.000 2.085 33 L HA -0.262 4.078 4.340 -0.000 0.000 0.218 33 L C 2.108 178.991 176.870 0.022 0.000 1.080 33 L CA 2.397 57.245 54.840 0.012 0.000 0.776 33 L CB -1.780 40.286 42.059 0.012 0.000 0.891 33 L HN 0.443 nan 8.230 nan 0.000 0.437 34 D N -0.655 119.776 120.400 0.051 0.000 2.077 34 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 34 D C 2.356 178.736 176.300 0.133 0.000 0.983 34 D CA 0.808 54.872 54.000 0.107 0.000 0.841 34 D CB -0.108 40.760 40.800 0.113 0.000 0.992 34 D HN 0.096 nan 8.370 nan 0.000 0.450 35 I N 0.811 121.441 120.570 0.101 0.000 2.130 35 I HA -0.308 3.862 4.170 -0.000 0.000 0.241 35 I C 2.468 178.628 176.117 0.071 0.000 1.023 35 I CA 1.136 62.490 61.300 0.091 0.000 1.293 35 I CB -1.134 36.899 38.000 0.054 0.000 1.001 35 I HN 0.118 nan 8.210 nan 0.000 0.407 36 L N 0.613 121.856 121.223 0.032 0.000 2.129 36 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 36 L C 2.610 179.454 176.870 -0.043 0.000 1.087 36 L CA 2.039 56.879 54.840 -0.000 0.000 0.757 36 L CB -1.454 40.600 42.059 -0.008 0.000 0.896 36 L HN 0.302 nan 8.230 nan 0.000 0.434 37 T N -2.374 112.126 114.554 -0.089 0.000 2.942 37 T HA -0.095 4.255 4.350 -0.000 0.000 0.265 37 T C 0.720 175.134 174.700 -0.476 0.000 1.062 37 T CA 0.877 62.797 62.100 -0.300 0.000 1.139 37 T CB -0.183 68.427 68.868 -0.430 0.000 0.883 37 T HN 0.238 nan 8.240 nan 0.000 0.468 38 Y N 1.151 121.453 120.300 0.004 0.000 2.801 38 Y HA 0.360 4.910 4.550 -0.000 0.000 0.318 38 Y C 0.472 176.374 175.900 0.003 0.000 1.073 38 Y CA -0.490 57.612 58.100 0.003 0.000 1.360 38 Y CB 0.295 38.757 38.460 0.003 0.000 1.220 38 Y HN -0.087 nan 8.280 nan 0.000 0.536 39 T N 0.875 115.466 114.554 0.061 0.000 2.788 39 T HA 0.177 4.527 4.350 -0.000 0.000 0.296 39 T C 0.057 174.768 174.700 0.020 0.000 1.009 39 T CA -0.742 61.385 62.100 0.045 0.000 0.949 39 T CB -0.038 68.848 68.868 0.030 0.000 0.946 39 T HN 0.358 nan 8.240 nan 0.000 0.453 40 N N 4.277 122.994 118.700 0.028 0.000 3.245 40 N HA 0.150 4.890 4.740 -0.000 0.000 0.296 40 N C -0.471 175.045 175.510 0.009 0.000 1.254 40 N CA -0.359 52.701 53.050 0.016 0.000 1.190 40 N CB 0.320 38.821 38.487 0.023 0.000 1.460 40 N HN 0.118 nan 8.380 nan 0.000 0.538 41 K N 1.084 121.487 120.400 0.004 0.000 2.482 41 K HA 0.119 4.439 4.320 -0.000 0.000 0.251 41 K C 0.589 177.188 176.600 -0.002 0.000 0.936 41 K CA -0.753 55.535 56.287 0.001 0.000 0.791 41 K CB 2.141 34.642 32.500 0.002 0.000 1.213 41 K HN 0.009 nan 8.250 nan 0.000 0.428 42 K N 2.256 122.655 120.400 -0.002 0.000 2.293 42 K HA -0.179 4.141 4.320 -0.000 0.000 0.204 42 K C 1.311 177.910 176.600 -0.001 0.000 1.045 42 K CA 2.132 58.418 56.287 -0.002 0.000 0.933 42 K CB -0.234 32.266 32.500 -0.001 0.000 0.736 42 K HN 0.615 nan 8.250 nan 0.000 0.463 43 A N 0.362 123.180 122.820 -0.004 0.000 1.968 43 A HA 0.143 4.463 4.320 -0.000 0.000 0.217 43 A C 2.399 179.981 177.584 -0.003 0.000 1.169 43 A CA 1.439 53.472 52.037 -0.006 0.000 0.638 43 A CB -0.877 18.117 19.000 -0.011 0.000 0.812 43 A HN 0.460 nan 8.150 nan 0.000 0.446 44 A N 0.184 123.001 122.820 -0.004 0.000 1.892 44 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 44 A C 2.402 179.980 177.584 -0.011 0.000 1.188 44 A CA 2.462 54.494 52.037 -0.008 0.000 0.631 44 A CB -1.343 17.650 19.000 -0.011 0.000 0.822 44 A HN 1.243 nan 8.150 nan 0.000 0.447 45 V N -1.362 118.546 119.914 -0.010 0.000 2.427 45 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 45 V C 2.197 178.297 176.094 0.010 0.000 1.051 45 V CA 1.969 64.263 62.300 -0.010 0.000 1.048 45 V CB -0.819 30.998 31.823 -0.009 0.000 0.666 45 V HN 0.482 nan 8.190 nan 0.000 0.456 46 L N -0.152 121.086 121.223 0.025 0.000 2.012 46 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 46 L C 2.813 179.718 176.870 0.060 0.000 1.073 46 L CA 2.270 57.148 54.840 0.063 0.000 0.748 46 L CB -0.560 41.527 42.059 0.047 0.000 0.891 46 L HN 0.425 nan 8.230 nan 0.000 0.431 47 V N -0.770 119.159 119.914 0.024 0.000 2.649 47 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 47 V C 2.574 178.671 176.094 0.005 0.000 1.054 47 V CA 1.181 63.489 62.300 0.014 0.000 1.073 47 V CB -0.174 31.648 31.823 -0.001 0.000 0.699 47 V HN 0.341 nan 8.190 nan 0.000 0.463 48 K N 0.446 120.844 120.400 -0.002 0.000 2.032 48 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 48 K C 2.174 178.766 176.600 -0.012 0.000 1.048 48 K CA 1.808 58.088 56.287 -0.012 0.000 0.927 48 K CB -0.311 32.174 32.500 -0.025 0.000 0.712 48 K HN 0.425 nan 8.250 nan 0.000 0.441 49 K N 0.390 120.784 120.400 -0.010 0.000 2.160 49 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 49 K C 2.046 178.633 176.600 -0.022 0.000 1.047 49 K CA 1.580 57.854 56.287 -0.020 0.000 0.930 49 K CB -0.049 32.436 32.500 -0.025 0.000 0.720 49 K HN 0.038 nan 8.250 nan 0.000 0.450 50 V N 0.999 120.909 119.914 -0.007 0.000 2.300 50 V HA -0.188 3.932 4.120 -0.000 0.000 0.241 50 V C 2.169 178.256 176.094 -0.011 0.000 1.034 50 V CA 1.019 63.315 62.300 -0.008 0.000 1.021 50 V CB -0.660 31.168 31.823 0.008 0.000 0.662 50 V HN 0.187 nan 8.190 nan 0.000 0.458 51 L N 0.869 122.088 121.223 -0.008 0.000 2.051 51 L HA -0.248 4.092 4.340 -0.000 0.000 0.214 51 L C 2.360 179.227 176.870 -0.005 0.000 1.076 51 L CA 2.076 56.913 54.840 -0.004 0.000 0.758 51 L CB -0.846 41.213 42.059 -0.001 0.000 0.890 51 L HN 0.434 nan 8.230 nan 0.000 0.433 52 E N -0.930 119.265 120.200 -0.010 0.000 2.007 52 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 52 E C 2.229 178.821 176.600 -0.014 0.000 0.999 52 E CA 1.506 57.899 56.400 -0.012 0.000 0.811 52 E CB -0.522 29.168 29.700 -0.018 0.000 0.762 52 E HN 0.565 nan 8.360 nan 0.000 0.450 53 S N 0.187 115.873 115.700 -0.022 0.000 2.392 53 S HA -0.268 4.202 4.470 -0.000 0.000 0.232 53 S C 1.929 176.519 174.600 -0.017 0.000 1.041 53 S CA 1.367 59.550 58.200 -0.028 0.000 1.026 53 S CB -0.214 62.962 63.200 -0.040 0.000 0.845 53 S HN 0.375 nan 8.310 nan 0.000 0.465 54 A N 1.495 124.308 122.820 -0.010 0.000 1.832 54 A HA 0.011 4.331 4.320 -0.000 0.000 0.214 54 A C 2.030 179.619 177.584 0.008 0.000 1.200 54 A CA 1.495 53.531 52.037 -0.001 0.000 0.610 54 A CB -1.015 17.985 19.000 0.001 0.000 0.842 54 A HN 0.577 nan 8.150 nan 0.000 0.444 55 I N 0.100 120.675 120.570 0.008 0.000 2.121 55 I HA -0.433 3.737 4.170 -0.000 0.000 0.243 55 I C 2.969 179.098 176.117 0.020 0.000 1.047 55 I CA 1.542 62.850 61.300 0.014 0.000 1.308 55 I CB -0.704 37.302 38.000 0.010 0.000 1.015 55 I HN 0.422 nan 8.210 nan 0.000 0.410 56 A N 1.036 123.863 122.820 0.013 0.000 1.863 56 A HA -0.369 3.951 4.320 -0.000 0.000 0.218 56 A C 2.056 179.665 177.584 0.041 0.000 1.233 56 A CA 2.890 54.938 52.037 0.018 0.000 0.655 56 A CB -1.503 17.491 19.000 -0.011 0.000 0.839 56 A HN 0.603 nan 8.150 nan 0.000 0.454 57 N N -0.236 118.478 118.700 0.024 0.000 2.094 57 N HA -0.156 4.584 4.740 -0.000 0.000 0.191 57 N C 1.936 177.482 175.510 0.059 0.000 1.023 57 N CA 1.152 54.226 53.050 0.041 0.000 0.857 57 N CB -0.285 38.214 38.487 0.019 0.000 1.013 57 N HN 0.568 nan 8.380 nan 0.000 0.426 58 A N 1.062 123.906 122.820 0.041 0.000 1.972 58 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 58 A C 2.069 179.676 177.584 0.039 0.000 1.169 58 A CA 1.407 53.466 52.037 0.035 0.000 0.635 58 A CB -0.381 18.635 19.000 0.026 0.000 0.810 58 A HN 0.468 nan 8.150 nan 0.000 0.446 59 E N -1.512 118.719 120.200 0.051 0.000 2.060 59 E HA -0.196 4.154 4.350 -0.000 0.000 0.189 59 E C 2.016 178.651 176.600 0.057 0.000 0.974 59 E CA 0.664 57.092 56.400 0.046 0.000 0.808 59 E CB -0.501 29.227 29.700 0.046 0.000 0.768 59 E HN 0.746 nan 8.360 nan 0.000 0.453 60 H N 0.520 119.589 119.070 -0.002 0.000 2.395 60 H HA 0.033 4.589 4.556 0.000 0.000 0.299 60 H C 1.137 176.464 175.328 -0.002 0.000 1.070 60 H CA 1.733 57.780 56.048 -0.002 0.000 1.356 60 H CB 0.285 30.044 29.762 -0.004 0.000 1.401 60 H HN 0.264 nan 8.280 nan 0.000 0.524 61 N N -0.577 118.202 118.700 0.130 0.000 2.454 61 N HA -0.006 4.734 4.740 -0.000 0.000 0.177 61 N C -0.144 175.379 175.510 0.022 0.000 1.049 61 N CA -0.041 53.060 53.050 0.084 0.000 0.887 61 N CB 0.891 39.445 38.487 0.111 0.000 1.095 61 N HN 0.246 nan 8.380 nan 0.000 0.446 62 D N -1.520 118.892 120.400 0.020 0.000 2.712 62 D HA 0.184 4.824 4.640 -0.000 0.000 0.252 62 D C 1.218 177.518 176.300 0.000 0.000 1.123 62 D CA -0.507 53.498 54.000 0.009 0.000 1.109 62 D CB 0.163 40.973 40.800 0.017 0.000 1.313 62 D HN 0.014 nan 8.370 nan 0.000 0.629 63 G N 0.307 109.108 108.800 0.001 0.000 2.681 63 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.220 63 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.220 63 G C 0.688 175.588 174.900 -0.001 0.000 1.210 63 G CA 3.114 48.213 45.100 -0.002 0.000 0.783 63 G HN 1.085 nan 8.290 nan 0.000 0.609 64 A N -1.381 121.443 122.820 0.007 0.000 5.678 64 A HA 0.210 4.530 4.320 -0.000 0.000 0.225 64 A C 0.465 178.054 177.584 0.008 0.000 2.421 64 A CA 1.149 53.192 52.037 0.010 0.000 0.702 64 A CB -1.435 17.569 19.000 0.006 0.000 0.849 64 A HN 2.109 nan 8.150 nan 0.000 0.324 65 D N -2.362 118.043 120.400 0.008 0.000 3.585 65 D HA -0.092 4.548 4.640 -0.000 0.000 0.251 65 D C 0.471 176.778 176.300 0.011 0.000 1.065 65 D CA 1.133 55.138 54.000 0.008 0.000 1.048 65 D CB -1.146 39.658 40.800 0.006 0.000 0.952 65 D HN 2.167 nan 8.370 nan 0.000 0.421 66 I N -1.186 119.392 120.570 0.013 0.000 3.164 66 I HA -0.098 4.072 4.170 -0.000 0.000 0.278 66 I C 1.078 177.202 176.117 0.013 0.000 1.320 66 I CA 1.068 62.376 61.300 0.014 0.000 1.422 66 I CB -0.318 37.691 38.000 0.015 0.000 1.066 66 I HN 0.172 nan 8.210 nan 0.000 0.503 67 D N 2.343 122.750 120.400 0.011 0.000 2.087 67 D HA -0.102 4.538 4.640 -0.000 0.000 0.201 67 D C 0.417 176.724 176.300 0.011 0.000 0.980 67 D CA 1.558 55.565 54.000 0.011 0.000 0.849 67 D CB -0.199 40.606 40.800 0.009 0.000 1.001 67 D HN 0.594 nan 8.370 nan 0.000 0.452 68 D N 1.294 121.701 120.400 0.010 0.000 2.517 68 D HA 0.239 4.879 4.640 -0.000 0.000 0.220 68 D C -0.216 176.092 176.300 0.012 0.000 1.158 68 D CA -0.151 53.855 54.000 0.010 0.000 0.992 68 D CB 0.805 41.611 40.800 0.009 0.000 1.058 68 D HN -0.012 nan 8.370 nan 0.000 0.516 69 L N 1.656 122.887 121.223 0.014 0.000 2.493 69 L HA 0.372 4.712 4.340 -0.000 0.000 0.265 69 L C -1.176 175.704 176.870 0.017 0.000 0.954 69 L CA -0.515 54.334 54.840 0.015 0.000 0.844 69 L CB 2.238 44.306 42.059 0.016 0.000 1.302 69 L HN 0.003 nan 8.230 nan 0.000 0.405 70 K N 2.057 122.468 120.400 0.019 0.000 2.435 70 K HA 0.636 4.956 4.320 -0.000 0.000 0.251 70 K C -1.006 175.609 176.600 0.024 0.000 0.954 70 K CA -0.689 55.611 56.287 0.021 0.000 0.820 70 K CB 2.223 34.735 32.500 0.020 0.000 1.292 70 K HN 0.211 nan 8.250 nan 0.000 0.436 71 V N 2.851 122.781 119.914 0.026 0.000 2.229 71 V HA 0.048 4.168 4.120 -0.000 0.000 0.245 71 V C 0.820 176.937 176.094 0.039 0.000 1.243 71 V CA 0.451 62.770 62.300 0.032 0.000 1.176 71 V CB -0.779 31.062 31.823 0.030 0.000 1.323 71 V HN 0.941 nan 8.190 nan 0.000 0.499 72 T N 2.250 116.828 114.554 0.040 0.000 3.007 72 T HA 0.058 4.408 4.350 -0.000 0.000 0.270 72 T C 0.680 175.415 174.700 0.058 0.000 1.107 72 T CA 0.661 62.786 62.100 0.041 0.000 1.118 72 T CB -0.006 68.883 68.868 0.035 0.000 0.889 72 T HN 0.487 nan 8.240 nan 0.000 0.506 73 K N 0.111 120.560 120.400 0.082 0.000 2.565 73 K HA 0.686 5.006 4.320 -0.000 0.000 0.251 73 K C -2.094 174.609 176.600 0.171 0.000 0.956 73 K CA -1.078 55.293 56.287 0.140 0.000 0.809 73 K CB 1.826 34.423 32.500 0.162 0.000 1.267 73 K HN 0.289 nan 8.250 nan 0.000 0.438 74 I N 5.040 125.737 120.570 0.211 0.000 2.610 74 I HA 0.741 4.911 4.170 -0.000 0.000 0.289 74 I C -2.102 174.162 176.117 0.245 0.000 1.163 74 I CA -0.477 60.904 61.300 0.135 0.000 1.044 74 I CB 1.059 39.094 38.000 0.059 0.000 1.251 74 I HN 0.506 nan 8.210 nan 0.000 0.424 75 F N 6.859 126.814 119.950 0.009 0.000 2.654 75 F HA 0.681 5.208 4.527 0.000 0.000 0.314 75 F C -1.991 173.814 175.800 0.008 0.000 1.116 75 F CA -1.255 56.749 58.000 0.006 0.000 1.017 75 F CB 0.717 39.721 39.000 0.006 0.000 1.285 75 F HN 0.346 nan 8.300 nan 0.000 0.448 76 V N 2.888 122.806 119.914 0.007 0.000 2.448 76 V HA 0.656 4.776 4.120 -0.000 0.000 0.295 76 V C -1.243 174.868 176.094 0.027 0.000 1.025 76 V CA -0.019 62.235 62.300 -0.076 0.000 0.859 76 V CB 1.430 33.208 31.823 -0.075 0.000 0.988 76 V HN 0.876 nan 8.190 nan 0.000 0.431 77 D N 3.976 124.391 120.400 0.026 0.000 2.326 77 D HA 0.370 5.010 4.640 -0.000 0.000 0.251 77 D C -0.267 175.978 176.300 -0.091 0.000 1.023 77 D CA -0.236 53.791 54.000 0.044 0.000 0.966 77 D CB 1.663 42.543 40.800 0.134 0.000 1.156 77 D HN 0.862 nan 8.370 nan 0.000 0.494 78 E N -0.047 120.090 120.200 -0.104 0.000 2.167 78 E HA 0.543 4.893 4.350 -0.000 0.000 0.284 78 E C 0.263 176.674 176.600 -0.316 0.000 1.016 78 E CA -0.948 55.337 56.400 -0.192 0.000 0.817 78 E CB 1.090 30.728 29.700 -0.104 0.000 1.080 78 E HN 0.337 nan 8.360 nan 0.000 0.397 79 G N 3.581 112.034 108.800 -0.578 0.000 2.543 79 G HA2 0.359 4.319 3.960 -0.000 0.000 0.290 79 G HA3 0.359 4.319 3.960 -0.000 0.000 0.290 79 G C -2.094 172.694 174.900 -0.187 0.000 1.310 79 G CA -1.266 43.456 45.100 -0.632 0.000 1.025 79 G HN 0.501 nan 8.290 nan 0.000 0.502 80 P HA 0.207 nan 4.420 nan 0.000 0.273 80 P C -0.639 176.673 177.300 0.019 0.000 1.250 80 P CA -0.157 62.966 63.100 0.039 0.000 0.793 80 P CB 1.000 32.772 31.700 0.120 0.000 1.011 81 S N 0.404 116.114 115.700 0.016 0.000 2.552 81 S HA 0.387 4.857 4.470 -0.000 0.000 0.314 81 S C 0.110 174.715 174.600 0.009 0.000 1.099 81 S CA -0.522 57.680 58.200 0.004 0.000 1.070 81 S CB 0.460 63.656 63.200 -0.006 0.000 0.998 81 S HN 0.345 nan 8.310 nan 0.000 0.474 82 M N 3.832 123.436 119.600 0.007 0.000 2.307 82 M HA 0.105 4.585 4.480 -0.000 0.000 0.346 82 M C 0.045 176.346 176.300 0.001 0.000 1.552 82 M CA 0.631 55.934 55.300 0.004 0.000 1.116 82 M CB 0.113 32.715 32.600 0.003 0.000 1.889 82 M HN 0.290 nan 8.290 nan 0.000 0.460 83 K N 4.789 125.189 120.400 0.001 0.000 2.265 83 K HA 0.503 4.823 4.320 -0.000 0.000 0.267 83 K C -0.408 176.192 176.600 -0.000 0.000 0.994 83 K CA -0.804 55.483 56.287 0.000 0.000 0.860 83 K CB 1.467 33.968 32.500 0.001 0.000 1.099 83 K HN 0.565 nan 8.250 nan 0.000 0.448 84 R N 1.821 122.320 120.500 -0.001 0.000 3.328 84 R HA 0.629 4.969 4.340 -0.000 0.000 0.232 84 R C -0.101 176.199 176.300 -0.001 0.000 1.606 84 R CA -0.933 55.166 56.100 -0.001 0.000 1.025 84 R CB 0.386 30.685 30.300 -0.001 0.000 1.701 84 R HN 0.501 nan 8.270 nan 0.000 0.526 85 I N 1.032 121.601 120.570 -0.001 0.000 2.685 85 I HA 0.230 4.400 4.170 -0.000 0.000 0.289 85 I C -1.230 174.886 176.117 -0.001 0.000 1.292 85 I CA -0.789 60.511 61.300 -0.001 0.000 1.050 85 I CB 2.285 40.285 38.000 -0.001 0.000 1.301 85 I HN 0.316 nan 8.210 nan 0.000 0.425 86 M N 9.358 128.957 119.600 -0.001 0.000 2.180 86 M HA 0.552 5.032 4.480 -0.000 0.000 0.350 86 M C -2.677 173.623 176.300 -0.001 0.000 1.125 86 M CA -1.825 53.474 55.300 -0.001 0.000 1.031 86 M CB 1.203 33.802 32.600 -0.001 0.000 1.623 86 M HN 0.052 nan 8.290 nan 0.000 0.451 87 P HA 0.401 nan 4.420 nan 0.000 0.282 87 P C -1.276 176.023 177.300 -0.001 0.000 1.262 87 P CA -0.247 62.852 63.100 -0.001 0.000 0.773 87 P CB 0.863 32.563 31.700 -0.001 0.000 0.879 88 R N 1.978 122.478 120.500 -0.001 0.000 2.923 88 R HA 0.767 5.107 4.340 -0.000 0.000 0.252 88 R C -0.221 176.078 176.300 -0.001 0.000 1.130 88 R CA -0.929 55.170 56.100 -0.001 0.000 1.043 88 R CB 0.939 31.239 30.300 -0.001 0.000 1.205 88 R HN 0.472 nan 8.270 nan 0.000 0.495 89 A N 1.321 124.140 122.820 -0.001 0.000 2.555 89 A HA 0.079 4.399 4.320 -0.000 0.000 0.233 89 A C -0.201 177.383 177.584 -0.000 0.000 1.060 89 A CA 0.720 52.757 52.037 -0.000 0.000 0.759 89 A CB -0.146 18.854 19.000 -0.000 0.000 0.995 89 A HN 0.815 nan 8.150 nan 0.000 0.506 90 K N -0.076 120.323 120.400 -0.000 0.000 3.341 90 K HA -0.249 4.071 4.320 -0.000 0.000 0.305 90 K C 1.010 177.610 176.600 -0.000 0.000 1.270 90 K CA 1.160 57.447 56.287 -0.000 0.000 0.897 90 K CB -1.890 30.610 32.500 -0.000 0.000 1.264 90 K HN 2.402 nan 8.250 nan 0.000 0.468 91 G N 0.093 108.893 108.800 -0.000 0.000 2.213 91 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.236 91 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.236 91 G C 0.018 174.918 174.900 -0.000 0.000 0.991 91 G CA 0.286 45.386 45.100 -0.000 0.000 0.629 91 G HN 0.279 nan 8.290 nan 0.000 0.517 92 R N 1.009 121.508 120.500 -0.000 0.000 2.590 92 R HA 0.580 4.920 4.340 -0.000 0.000 0.274 92 R C 0.522 176.822 176.300 -0.001 0.000 1.061 92 R CA 0.737 56.837 56.100 -0.000 0.000 1.081 92 R CB 0.845 31.145 30.300 -0.001 0.000 0.984 92 R HN 0.638 nan 8.270 nan 0.000 0.448 93 A N 2.488 125.308 122.820 -0.001 0.000 2.337 93 A HA 0.450 4.770 4.320 -0.000 0.000 0.329 93 A C -0.938 176.645 177.584 -0.001 0.000 1.146 93 A CA -0.734 51.303 52.037 -0.001 0.000 0.800 93 A CB 1.137 20.137 19.000 -0.001 0.000 1.220 93 A HN 0.600 nan 8.150 nan 0.000 0.472 94 D N -0.515 119.884 120.400 -0.001 0.000 2.449 94 D HA 0.556 5.196 4.640 -0.000 0.000 0.250 94 D C 1.098 177.397 176.300 -0.001 0.000 1.050 94 D CA -0.498 53.502 54.000 -0.001 0.000 1.024 94 D CB 1.624 42.423 40.800 -0.001 0.000 1.218 94 D HN 0.493 nan 8.370 nan 0.000 0.566 95 R N 0.725 121.224 120.500 -0.002 0.000 2.033 95 R HA 0.261 4.601 4.340 -0.000 0.000 0.219 95 R C -0.044 176.255 176.300 -0.002 0.000 1.223 95 R CA 1.000 57.099 56.100 -0.002 0.000 0.971 95 R CB -0.611 29.688 30.300 -0.002 0.000 0.855 95 R HN 0.689 nan 8.270 nan 0.000 0.452 96 I N -0.759 119.809 120.570 -0.003 0.000 8.714 96 I HA -0.181 3.989 4.170 -0.000 0.000 0.126 96 I C -1.703 174.412 176.117 -0.004 0.000 1.854 96 I CA 0.119 61.416 61.300 -0.004 0.000 2.050 96 I CB -0.263 37.735 38.000 -0.003 0.000 3.870 96 I HN 0.059 nan 8.210 nan 0.000 0.173 97 L N 7.056 128.276 121.223 -0.006 0.000 2.318 97 L HA 0.470 4.810 4.340 -0.000 0.000 0.277 97 L C 0.323 177.188 176.870 -0.008 0.000 1.008 97 L CA -0.308 54.528 54.840 -0.007 0.000 0.846 97 L CB 1.192 43.246 42.059 -0.009 0.000 1.220 97 L HN 0.640 nan 8.230 nan 0.000 0.423 98 K N 4.540 124.936 120.400 -0.007 0.000 2.315 98 K HA 0.273 4.593 4.320 -0.000 0.000 0.291 98 K C 0.136 176.729 176.600 -0.011 0.000 1.074 98 K CA -0.279 56.003 56.287 -0.008 0.000 0.936 98 K CB 0.967 33.465 32.500 -0.004 0.000 1.049 98 K HN 0.420 nan 8.250 nan 0.000 0.471 99 R N 1.191 121.679 120.500 -0.020 0.000 2.528 99 R HA 0.258 4.598 4.340 -0.000 0.000 0.271 99 R C 0.435 176.708 176.300 -0.044 0.000 1.056 99 R CA -0.264 55.816 56.100 -0.032 0.000 1.117 99 R CB 1.333 31.610 30.300 -0.038 0.000 1.085 99 R HN 0.665 nan 8.270 nan 0.000 0.530 100 T N -2.158 112.354 114.554 -0.069 0.000 2.896 100 T HA 0.576 4.926 4.350 -0.000 0.000 0.297 100 T C -0.574 174.007 174.700 -0.197 0.000 1.108 100 T CA -0.811 61.230 62.100 -0.098 0.000 1.004 100 T CB 1.931 70.777 68.868 -0.038 0.000 1.159 100 T HN 0.436 nan 8.240 nan 0.000 0.499 101 S N 0.640 116.201 115.700 -0.231 0.000 2.599 101 S HA 0.617 5.087 4.470 -0.000 0.000 0.294 101 S C -1.381 173.038 174.600 -0.303 0.000 1.094 101 S CA -0.997 57.033 58.200 -0.283 0.000 0.931 101 S CB 0.982 64.075 63.200 -0.180 0.000 1.093 101 S HN 0.813 nan 8.310 nan 0.000 0.488 102 H N 1.190 120.156 119.070 -0.173 0.000 2.725 102 H HA 0.446 5.002 4.556 -0.000 0.000 0.283 102 H C -0.714 174.497 175.328 -0.195 0.000 1.110 102 H CA -0.831 55.101 56.048 -0.193 0.000 1.289 102 H CB -0.117 29.536 29.762 -0.181 0.000 1.400 102 H HN 0.329 nan 8.280 nan 0.000 0.493 103 I N 2.254 122.782 120.570 -0.070 0.000 2.588 103 I HA 0.074 4.244 4.170 -0.000 0.000 0.283 103 I C 0.888 176.881 176.117 -0.206 0.000 1.119 103 I CA 0.569 61.788 61.300 -0.135 0.000 1.419 103 I CB 0.753 38.711 38.000 -0.071 0.000 1.394 103 I HN 0.368 nan 8.210 nan 0.000 0.562 104 T N 5.455 119.763 114.554 -0.411 0.000 2.841 104 T HA 0.632 4.982 4.350 -0.000 0.000 0.285 104 T C -0.668 173.841 174.700 -0.317 0.000 0.991 104 T CA -0.518 61.310 62.100 -0.454 0.000 0.966 104 T CB 1.434 69.755 68.868 -0.913 0.000 0.962 104 T HN 0.207 nan 8.240 nan 0.000 0.438 105 V N 3.511 123.343 119.914 -0.137 0.000 2.604 105 V HA 0.681 4.801 4.120 -0.000 0.000 0.305 105 V C -0.502 175.591 176.094 -0.000 0.000 1.043 105 V CA -0.771 61.499 62.300 -0.050 0.000 0.888 105 V CB 2.006 33.812 31.823 -0.027 0.000 0.995 105 V HN 0.694 nan 8.190 nan 0.000 0.429 106 V N 4.699 124.638 119.914 0.043 0.000 2.588 106 V HA 0.585 4.705 4.120 -0.000 0.000 0.304 106 V C -0.652 175.470 176.094 0.047 0.000 1.042 106 V CA -0.580 61.756 62.300 0.060 0.000 0.877 106 V CB 2.168 34.054 31.823 0.106 0.000 0.996 106 V HN 0.589 nan 8.190 nan 0.000 0.425 107 V N 4.660 124.596 119.914 0.036 0.000 2.447 107 V HA 0.688 4.808 4.120 -0.000 0.000 0.292 107 V C 0.012 176.122 176.094 0.027 0.000 1.021 107 V CA 0.038 62.356 62.300 0.029 0.000 0.850 107 V CB 2.049 33.885 31.823 0.023 0.000 1.005 107 V HN 1.092 nan 8.190 nan 0.000 0.426 108 S N 2.836 118.552 115.700 0.026 0.000 2.971 108 S HA 0.643 5.113 4.470 -0.000 0.000 0.320 108 S C -0.044 174.567 174.600 0.019 0.000 1.111 108 S CA 0.051 58.264 58.200 0.022 0.000 0.870 108 S CB 2.001 65.214 63.200 0.022 0.000 1.331 108 S HN 0.758 nan 8.310 nan 0.000 0.635 109 D N -1.753 118.657 120.400 0.016 0.000 2.556 109 D HA 0.330 4.970 4.640 -0.000 0.000 0.237 109 D C 0.209 176.516 176.300 0.012 0.000 1.296 109 D CA -0.446 53.562 54.000 0.014 0.000 0.807 109 D CB 0.415 41.222 40.800 0.012 0.000 1.084 109 D HN 0.436 nan 8.370 nan 0.000 0.510 110 R N 0.000 120.508 120.500 0.013 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.107 56.100 0.011 0.000 0.921 110 R CB 0.000 30.306 30.300 0.009 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535