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 1fgb_1_E DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.709 174.700 0.016 0.000 1.109 1 T CA 0.000 62.110 62.100 0.017 0.000 1.349 1 T CB 0.000 68.879 68.868 0.019 0.000 0.612 2 P HA 0.154 nan 4.420 nan 0.000 0.266 2 P C 0.324 177.632 177.300 0.013 0.000 1.180 2 P CA 0.220 63.333 63.100 0.022 0.000 0.765 2 P CB 0.593 32.316 31.700 0.038 0.000 0.806 3 Q N 0.712 120.516 119.800 0.007 0.000 2.280 3 Q HA 0.089 4.427 4.340 -0.004 0.000 0.228 3 Q C -0.175 175.825 176.000 -0.000 0.000 0.857 3 Q CA 0.083 55.888 55.803 0.003 0.000 0.939 3 Q CB 0.205 28.943 28.738 0.001 0.000 1.114 3 Q HN 0.683 nan 8.270 nan 0.000 0.514 4 N N -2.921 115.778 118.700 -0.002 0.000 3.179 4 N HA 0.098 4.836 4.740 -0.004 0.000 0.250 4 N C -0.225 175.277 175.510 -0.013 0.000 1.507 4 N CA -0.686 52.359 53.050 -0.009 0.000 0.883 4 N CB -0.102 38.378 38.487 -0.012 0.000 1.435 4 N HN -0.092 nan 8.380 nan 0.000 0.532 5 I N -0.331 120.225 120.570 -0.024 0.000 2.315 5 I HA -0.204 3.963 4.170 -0.004 0.000 0.248 5 I C 1.098 177.190 176.117 -0.041 0.000 1.117 5 I CA 1.539 62.816 61.300 -0.039 0.000 1.404 5 I CB -0.147 37.820 38.000 -0.055 0.000 1.071 5 I HN 0.735 nan 8.210 nan 0.000 0.419 6 T N 0.713 115.245 114.554 -0.036 0.000 2.708 6 T HA -0.168 4.180 4.350 -0.004 0.000 0.266 6 T C 1.325 176.012 174.700 -0.021 0.000 1.037 6 T CA 1.702 63.781 62.100 -0.035 0.000 1.146 6 T CB -0.310 68.538 68.868 -0.033 0.000 0.865 6 T HN 0.451 nan 8.240 nan 0.000 0.435 7 D N 0.832 121.226 120.400 -0.009 0.000 2.317 7 D HA 0.053 4.691 4.640 -0.004 0.000 0.211 7 D C 2.026 178.339 176.300 0.022 0.000 0.966 7 D CA 0.228 54.228 54.000 -0.000 0.000 0.876 7 D CB -0.152 40.648 40.800 -0.000 0.000 0.927 7 D HN 0.306 nan 8.370 nan 0.000 0.519 8 L N 0.285 121.527 121.223 0.031 0.000 2.095 8 L HA -0.085 4.252 4.340 -0.004 0.000 0.204 8 L C 2.458 179.417 176.870 0.148 0.000 1.080 8 L CA 0.873 55.766 54.840 0.088 0.000 0.759 8 L CB -0.131 41.960 42.059 0.054 0.000 0.914 8 L HN 0.045 nan 8.230 nan 0.000 0.439 9 c N 0.061 118.686 118.600 0.042 0.000 2.429 9 c HA -0.110 4.458 4.570 -0.004 0.000 0.277 9 c C 3.092 177.233 174.090 0.085 0.000 1.262 9 c CA 0.831 57.160 56.329 0.001 0.000 1.733 9 c CB -0.920 41.536 42.510 -0.089 0.000 2.010 9 c HN 0.695 nan 8.230 nan 0.000 0.483 10 A N 0.103 122.950 122.820 0.044 0.000 1.986 10 A HA -0.237 4.081 4.320 -0.004 0.000 0.220 10 A C 1.994 179.599 177.584 0.035 0.000 1.171 10 A CA 1.952 54.006 52.037 0.028 0.000 0.640 10 A CB -0.669 18.332 19.000 0.002 0.000 0.811 10 A HN 0.802 nan 8.150 nan 0.000 0.451 11 E N -1.692 118.535 120.200 0.046 0.000 2.268 11 E HA -0.114 4.233 4.350 -0.004 0.000 0.195 11 E C -0.511 175.941 176.600 -0.247 0.000 0.995 11 E CA 0.499 56.812 56.400 -0.144 0.000 0.836 11 E CB -0.106 29.422 29.700 -0.287 0.000 0.763 11 E HN 0.792 nan 8.360 nan 0.000 0.491 12 Y N -0.594 119.737 120.300 0.052 0.000 2.387 12 Y HA 0.149 4.697 4.550 -0.003 0.000 0.336 12 Y C 1.394 177.390 175.900 0.160 0.000 1.067 12 Y CA -0.766 57.416 58.100 0.136 0.000 1.114 12 Y CB 0.774 39.323 38.460 0.149 0.000 1.208 12 Y HN -0.074 nan 8.280 nan 0.000 0.458 13 H N 1.958 121.175 119.070 0.245 0.000 2.252 13 H HA -0.173 4.380 4.556 -0.004 0.000 0.292 13 H C -0.169 175.268 175.328 0.182 0.000 1.082 13 H CA 2.339 58.493 56.048 0.177 0.000 1.229 13 H CB 0.265 30.130 29.762 0.172 0.000 1.353 13 H HN 0.695 nan 8.280 nan 0.000 0.488 14 N N 0.322 119.305 118.700 0.471 0.000 2.699 14 N HA 0.133 4.871 4.740 -0.004 0.000 0.317 14 N C -1.157 174.518 175.510 0.276 0.000 1.661 14 N CA -0.126 53.125 53.050 0.335 0.000 0.979 14 N CB 1.243 39.930 38.487 0.333 0.000 1.329 14 N HN 0.057 nan 8.380 nan 0.000 0.497 15 T N 0.423 115.051 114.554 0.123 0.000 2.937 15 T HA 0.608 4.956 4.350 -0.004 0.000 0.283 15 T C -0.829 173.806 174.700 -0.109 0.000 1.012 15 T CA -0.491 61.566 62.100 -0.072 0.000 0.997 15 T CB 1.511 70.312 68.868 -0.113 0.000 1.136 15 T HN 0.395 nan 8.240 nan 0.000 0.551 16 Q N 0.298 119.986 119.800 -0.187 0.000 2.686 16 Q HA 0.343 4.681 4.340 -0.004 0.000 0.266 16 Q C -2.096 173.745 176.000 -0.265 0.000 0.965 16 Q CA -0.819 54.855 55.803 -0.215 0.000 0.894 16 Q CB 0.503 29.087 28.738 -0.256 0.000 1.583 16 Q HN 0.417 nan 8.270 nan 0.000 0.405 17 I N 3.206 123.629 120.570 -0.246 0.000 2.342 17 I HA 0.328 4.496 4.170 -0.004 0.000 0.291 17 I C -0.545 175.399 176.117 -0.289 0.000 1.010 17 I CA -0.446 60.732 61.300 -0.203 0.000 1.308 17 I CB 0.455 38.379 38.000 -0.127 0.000 1.400 17 I HN 0.699 nan 8.210 nan 0.000 0.488 18 H N 2.598 121.589 119.070 -0.132 0.000 2.467 18 H HA 0.376 4.930 4.556 -0.003 0.000 0.326 18 H C 0.299 175.526 175.328 -0.170 0.000 1.094 18 H CA -0.543 55.431 56.048 -0.124 0.000 1.253 18 H CB 1.374 31.049 29.762 -0.144 0.000 1.439 18 H HN 0.489 nan 8.280 nan 0.000 0.479 19 T N 4.212 118.764 114.554 -0.005 0.000 2.842 19 T HA 0.200 4.548 4.350 -0.004 0.000 0.308 19 T C 0.464 175.116 174.700 -0.079 0.000 1.041 19 T CA -0.716 61.347 62.100 -0.061 0.000 0.964 19 T CB 0.182 69.023 68.868 -0.045 0.000 0.972 19 T HN 0.361 nan 8.240 nan 0.000 0.460 20 L N 3.355 124.484 121.223 -0.157 0.000 2.221 20 L HA 0.260 4.598 4.340 -0.004 0.000 0.202 20 L C 1.067 177.903 176.870 -0.056 0.000 1.074 20 L CA 0.769 55.501 54.840 -0.180 0.000 0.795 20 L CB -1.253 40.506 42.059 -0.500 0.000 0.960 20 L HN 0.779 nan 8.230 nan 0.000 0.458 21 N N 2.044 120.725 118.700 -0.031 0.000 2.705 21 N HA -0.231 4.507 4.740 -0.004 0.000 0.255 21 N C -0.297 175.252 175.510 0.066 0.000 1.008 21 N CA 1.151 54.211 53.050 0.017 0.000 0.742 21 N CB -1.032 37.464 38.487 0.015 0.000 0.906 21 N HN 0.548 nan 8.380 nan 0.000 0.541 22 D N -0.916 119.557 120.400 0.123 0.000 2.653 22 D HA 0.287 4.925 4.640 -0.004 0.000 0.258 22 D C -0.734 175.776 176.300 0.349 0.000 1.252 22 D CA -0.817 53.313 54.000 0.216 0.000 0.777 22 D CB 1.140 42.082 40.800 0.237 0.000 1.339 22 D HN 0.234 nan 8.370 nan 0.000 0.422 23 K N 1.297 121.857 120.400 0.266 0.000 2.138 23 K HA 0.426 4.744 4.320 -0.004 0.000 0.251 23 K C -0.235 176.437 176.600 0.120 0.000 1.015 23 K CA -0.555 55.852 56.287 0.201 0.000 0.917 23 K CB 0.679 33.238 32.500 0.098 0.000 1.021 23 K HN 0.421 nan 8.250 nan 0.000 0.485 24 I N 2.990 123.540 120.570 -0.034 0.000 2.533 24 I HA -0.035 4.133 4.170 -0.004 0.000 0.284 24 I C 0.860 176.965 176.117 -0.020 0.000 1.109 24 I CA -0.243 60.870 61.300 -0.311 0.000 1.412 24 I CB 0.367 38.327 38.000 -0.066 0.000 1.396 24 I HN 0.700 nan 8.210 nan 0.000 0.543 25 F N 5.689 125.511 119.950 -0.213 0.000 2.128 25 F HA -0.055 4.470 4.527 -0.003 0.000 0.295 25 F C 1.260 177.086 175.800 0.043 0.000 1.100 25 F CA 0.709 58.697 58.000 -0.020 0.000 1.260 25 F CB 0.172 39.160 39.000 -0.021 0.000 1.009 25 F HN 0.508 nan 8.300 nan 0.000 0.476 26 S N -1.635 113.844 115.700 -0.367 0.000 2.564 26 S HA 0.462 4.930 4.470 -0.004 0.000 0.274 26 S C -1.535 172.779 174.600 -0.477 0.000 1.124 26 S CA -0.652 57.234 58.200 -0.522 0.000 0.869 26 S CB 1.922 64.896 63.200 -0.377 0.000 1.105 26 S HN 0.251 nan 8.310 nan 0.000 0.472 27 Y N 0.716 120.516 120.300 -0.834 0.000 2.425 27 Y HA 0.696 5.243 4.550 -0.004 0.000 0.344 27 Y C -0.954 174.720 175.900 -0.378 0.000 0.969 27 Y CA -0.143 57.601 58.100 -0.594 0.000 1.052 27 Y CB 2.276 40.330 38.460 -0.678 0.000 1.215 27 Y HN 0.905 nan 8.280 nan 0.000 0.451 28 T N 5.594 119.680 114.554 -0.780 0.000 2.912 28 T HA 0.390 4.738 4.350 -0.004 0.000 0.299 28 T C -1.685 172.532 174.700 -0.805 0.000 1.052 28 T CA -0.857 60.879 62.100 -0.606 0.000 0.996 28 T CB 1.767 70.437 68.868 -0.329 0.000 1.070 28 T HN 0.662 nan 8.240 nan 0.000 0.465 29 E N 1.030 120.955 120.200 -0.458 0.000 2.290 29 E HA 0.541 4.889 4.350 -0.004 0.000 0.274 29 E C -1.494 175.019 176.600 -0.144 0.000 0.889 29 E CA -0.500 55.719 56.400 -0.301 0.000 0.760 29 E CB 1.748 31.350 29.700 -0.164 0.000 1.206 29 E HN 0.555 nan 8.360 nan 0.000 0.419 30 S N 4.366 120.001 115.700 -0.108 0.000 2.521 30 S HA 0.392 4.860 4.470 -0.004 0.000 0.295 30 S C 0.057 174.633 174.600 -0.040 0.000 1.098 30 S CA -0.797 57.364 58.200 -0.065 0.000 0.999 30 S CB 1.033 64.195 63.200 -0.064 0.000 1.034 30 S HN 0.608 nan 8.310 nan 0.000 0.483 31 L N 2.777 123.984 121.223 -0.026 0.000 2.906 31 L HA 0.669 5.007 4.340 -0.004 0.000 0.255 31 L C 0.395 177.257 176.870 -0.014 0.000 1.166 31 L CA -0.459 54.373 54.840 -0.015 0.000 0.977 31 L CB -0.359 41.695 42.059 -0.008 0.000 1.313 31 L HN 0.655 nan 8.230 nan 0.000 0.549 32 A N 1.073 123.882 122.820 -0.018 0.000 2.450 32 A HA 0.512 4.829 4.320 -0.004 0.000 0.255 32 A C 0.949 178.525 177.584 -0.013 0.000 1.096 32 A CA 0.361 52.389 52.037 -0.016 0.000 0.778 32 A CB 0.098 19.086 19.000 -0.020 0.000 1.031 32 A HN 0.488 nan 8.150 nan 0.000 0.494 33 G N 1.647 110.441 108.800 -0.009 0.000 2.150 33 G HA2 0.317 4.274 3.960 -0.004 0.000 0.250 33 G HA3 0.317 4.274 3.960 -0.004 0.000 0.250 33 G C 0.641 175.537 174.900 -0.006 0.000 1.179 33 G CA 0.500 45.596 45.100 -0.007 0.000 0.934 33 G HN 1.014 nan 8.290 nan 0.000 0.453 34 K N 0.468 120.865 120.400 -0.004 0.000 3.553 34 K HA -0.203 4.115 4.320 -0.004 0.000 0.303 34 K C 1.297 177.895 176.600 -0.003 0.000 1.327 34 K CA 1.546 57.832 56.287 -0.002 0.000 0.983 34 K CB -0.670 31.829 32.500 -0.003 0.000 1.275 34 K HN 0.502 nan 8.250 nan 0.000 0.453 35 R N 1.684 122.179 120.500 -0.009 0.000 2.629 35 R HA 0.101 4.438 4.340 -0.004 0.000 0.408 35 R C -1.035 175.253 176.300 -0.019 0.000 1.057 35 R CA -0.095 55.997 56.100 -0.014 0.000 1.119 35 R CB 0.537 30.825 30.300 -0.019 0.000 1.403 35 R HN 0.073 nan 8.270 nan 0.000 0.576 36 E N 1.942 122.134 120.200 -0.013 0.000 2.037 36 E HA 0.054 4.401 4.350 -0.004 0.000 0.253 36 E C 0.194 176.784 176.600 -0.017 0.000 1.265 36 E CA 0.499 56.890 56.400 -0.015 0.000 0.972 36 E CB -0.003 29.692 29.700 -0.008 0.000 1.054 36 E HN 0.350 nan 8.360 nan 0.000 0.432 37 M N -0.490 119.090 119.600 -0.033 0.000 3.008 37 M HA 0.844 5.322 4.480 -0.004 0.000 0.271 37 M C -1.601 174.647 176.300 -0.088 0.000 1.265 37 M CA -1.259 54.018 55.300 -0.039 0.000 0.817 37 M CB 1.737 34.320 32.600 -0.028 0.000 1.638 37 M HN 0.147 nan 8.290 nan 0.000 0.479 38 A N 1.292 124.060 122.820 -0.086 0.000 2.449 38 A HA 0.894 5.212 4.320 -0.004 0.000 0.302 38 A C -1.426 176.078 177.584 -0.132 0.000 1.048 38 A CA -0.746 51.176 52.037 -0.191 0.000 0.708 38 A CB 1.569 20.480 19.000 -0.148 0.000 1.274 38 A HN 0.812 nan 8.150 nan 0.000 0.410 39 I N 3.415 123.847 120.570 -0.230 0.000 2.468 39 I HA 0.387 4.554 4.170 -0.004 0.000 0.285 39 I C -0.565 175.482 176.117 -0.116 0.000 1.039 39 I CA -0.438 60.788 61.300 -0.123 0.000 1.074 39 I CB 1.659 39.586 38.000 -0.122 0.000 1.228 39 I HN 0.730 nan 8.210 nan 0.000 0.436 40 I N 2.164 122.756 120.570 0.038 0.000 2.525 40 I HA 0.688 4.856 4.170 -0.004 0.000 0.301 40 I C -0.576 175.603 176.117 0.104 0.000 0.992 40 I CA -0.238 61.098 61.300 0.059 0.000 1.162 40 I CB 2.156 40.228 38.000 0.121 0.000 1.332 40 I HN 0.342 nan 8.210 nan 0.000 0.458 41 T N 5.590 120.140 114.554 -0.006 0.000 2.879 41 T HA 0.565 4.913 4.350 -0.004 0.000 0.290 41 T C -0.858 173.773 174.700 -0.115 0.000 0.993 41 T CA -0.173 61.947 62.100 0.032 0.000 0.975 41 T CB 0.761 69.658 68.868 0.049 0.000 0.981 41 T HN 0.350 nan 8.240 nan 0.000 0.439 42 F N 2.555 122.632 119.950 0.210 0.000 2.425 42 F HA 0.373 4.899 4.527 -0.001 0.000 0.331 42 F C 1.728 177.622 175.800 0.155 0.000 1.085 42 F CA -1.141 56.988 58.000 0.214 0.000 1.028 42 F CB 1.518 40.636 39.000 0.196 0.000 1.177 42 F HN 0.561 nan 8.300 nan 0.000 0.487 43 K N 0.759 121.311 120.400 0.254 0.000 2.044 43 K HA -0.278 4.039 4.320 -0.004 0.000 0.210 43 K C 1.263 177.873 176.600 0.017 0.000 1.049 43 K CA 2.290 58.580 56.287 0.006 0.000 0.927 43 K CB -0.563 31.905 32.500 -0.053 0.000 0.713 43 K HN 0.651 nan 8.250 nan 0.000 0.443 44 N N 0.479 119.244 118.700 0.109 0.000 2.334 44 N HA -0.117 4.620 4.740 -0.004 0.000 0.187 44 N C 1.385 176.926 175.510 0.052 0.000 1.016 44 N CA 1.872 54.963 53.050 0.068 0.000 0.879 44 N CB -0.348 38.191 38.487 0.087 0.000 0.965 44 N HN 0.630 nan 8.380 nan 0.000 0.438 45 G N -2.113 106.733 108.800 0.077 0.000 2.296 45 G HA2 -0.034 3.924 3.960 -0.004 0.000 0.188 45 G HA3 -0.034 3.924 3.960 -0.004 0.000 0.188 45 G C 0.114 175.028 174.900 0.024 0.000 1.000 45 G CA -0.023 45.099 45.100 0.037 0.000 0.672 45 G HN 0.741 nan 8.290 nan 0.000 0.483 46 A N 0.750 123.617 122.820 0.079 0.000 2.520 46 A HA 0.592 4.910 4.320 -0.004 0.000 0.245 46 A C 0.489 177.968 177.584 -0.175 0.000 1.072 46 A CA 1.538 53.545 52.037 -0.050 0.000 0.761 46 A CB 0.213 19.330 19.000 0.195 0.000 1.004 46 A HN 0.704 nan 8.150 nan 0.000 0.499 47 T N 2.709 116.879 114.554 -0.639 0.000 2.824 47 T HA 0.668 5.016 4.350 -0.004 0.000 0.282 47 T C -0.942 173.184 174.700 -0.957 0.000 0.993 47 T CA 0.083 61.884 62.100 -0.499 0.000 0.967 47 T CB 0.430 69.130 68.868 -0.280 0.000 0.960 47 T HN 0.401 nan 8.240 nan 0.000 0.441 48 F N 1.498 121.493 119.950 0.075 0.000 2.613 48 F HA 0.588 5.113 4.527 -0.004 0.000 0.314 48 F C 0.003 175.844 175.800 0.069 0.000 1.075 48 F CA -1.153 56.900 58.000 0.088 0.000 0.945 48 F CB 1.998 41.071 39.000 0.120 0.000 1.310 48 F HN 0.441 nan 8.300 nan 0.000 0.467 49 Q N 0.233 120.198 119.800 0.276 0.000 2.394 49 Q HA 0.775 5.113 4.340 -0.004 0.000 0.273 49 Q C -2.017 174.089 176.000 0.178 0.000 1.089 49 Q CA -1.090 54.812 55.803 0.164 0.000 0.812 49 Q CB 2.510 31.314 28.738 0.109 0.000 1.353 49 Q HN 0.457 nan 8.270 nan 0.000 0.438 50 V N 2.574 122.558 119.914 0.117 0.000 2.334 50 V HA 0.163 4.281 4.120 -0.004 0.000 0.267 50 V C 0.153 176.289 176.094 0.070 0.000 1.040 50 V CA -0.543 61.818 62.300 0.103 0.000 0.866 50 V CB 0.500 32.374 31.823 0.085 0.000 1.019 50 V HN 0.785 nan 8.190 nan 0.000 0.468 51 E N 2.567 122.824 120.200 0.094 0.000 2.467 51 E HA 0.079 4.426 4.350 -0.004 0.000 0.264 51 E C -0.356 176.262 176.600 0.030 0.000 1.020 51 E CA -0.177 56.274 56.400 0.084 0.000 0.945 51 E CB 1.111 30.898 29.700 0.145 0.000 0.942 51 E HN 0.471 nan 8.360 nan 0.000 0.449 52 V N 5.178 125.118 119.914 0.043 0.000 2.479 52 V HA 0.073 4.190 4.120 -0.004 0.000 0.281 52 V C -1.802 174.329 176.094 0.062 0.000 1.031 52 V CA -1.370 60.946 62.300 0.027 0.000 1.038 52 V CB 0.231 32.072 31.823 0.029 0.000 0.981 52 V HN 0.584 nan 8.190 nan 0.000 0.478 53 P HA 0.343 nan 4.420 nan 0.000 0.267 53 P C 0.127 177.532 177.300 0.176 0.000 1.205 53 P CA 0.466 63.594 63.100 0.046 0.000 0.765 53 P CB 1.166 32.830 31.700 -0.061 0.000 0.828 54 G N 0.594 109.581 108.800 0.312 0.000 2.870 54 G HA2 0.379 4.337 3.960 -0.004 0.000 0.299 54 G HA3 0.379 4.337 3.960 -0.004 0.000 0.299 54 G C 0.470 175.404 174.900 0.057 0.000 1.324 54 G CA -0.180 44.984 45.100 0.108 0.000 0.808 54 G HN 0.400 nan 8.290 nan 0.000 0.535 55 S N -0.435 115.256 115.700 -0.015 0.000 2.350 55 S HA -0.151 4.317 4.470 -0.004 0.000 0.193 55 S C 1.988 176.522 174.600 -0.109 0.000 1.322 55 S CA 2.200 60.378 58.200 -0.036 0.000 2.111 55 S CB -0.585 62.590 63.200 -0.043 0.000 0.690 55 S HN 1.350 nan 8.310 nan 0.000 0.359 56 Q N 0.772 120.447 119.800 -0.209 0.000 2.241 56 Q HA -0.284 4.054 4.340 -0.004 0.000 0.227 56 Q C -0.997 174.668 176.000 -0.560 0.000 0.921 56 Q CA 1.805 57.380 55.803 -0.381 0.000 1.197 56 Q CB -2.161 26.293 28.738 -0.473 0.000 1.820 56 Q HN 0.801 nan 8.270 nan 0.000 0.571 57 H N -0.014 119.019 119.070 -0.062 0.000 2.717 57 H HA 0.570 5.124 4.556 -0.004 0.000 0.366 57 H C 0.202 175.520 175.328 -0.017 0.000 1.132 57 H CA -0.587 55.434 56.048 -0.044 0.000 1.180 57 H CB 1.305 31.048 29.762 -0.032 0.000 1.678 57 H HN 0.344 nan 8.280 nan 0.000 0.537 58 I N -1.303 119.345 120.570 0.129 0.000 2.385 58 I HA 0.206 4.374 4.170 -0.004 0.000 0.294 58 I C 1.305 177.468 176.117 0.076 0.000 0.988 58 I CA -0.538 60.809 61.300 0.078 0.000 1.265 58 I CB 1.167 39.205 38.000 0.064 0.000 1.388 58 I HN 0.481 nan 8.210 nan 0.000 0.480 59 D N 3.572 124.005 120.400 0.054 0.000 2.248 59 D HA -0.341 4.297 4.640 -0.004 0.000 0.189 59 D C 2.044 178.368 176.300 0.039 0.000 1.011 59 D CA 2.949 56.974 54.000 0.042 0.000 0.868 59 D CB 0.158 40.976 40.800 0.031 0.000 0.931 59 D HN 0.850 nan 8.370 nan 0.000 0.449 60 S N -0.774 114.951 115.700 0.043 0.000 2.374 60 S HA -0.328 4.140 4.470 -0.004 0.000 0.227 60 S C 2.092 176.718 174.600 0.043 0.000 1.037 60 S CA 1.497 59.721 58.200 0.041 0.000 1.024 60 S CB -0.741 62.488 63.200 0.048 0.000 0.861 60 S HN 0.477 nan 8.310 nan 0.000 0.456 61 Q N 1.516 121.351 119.800 0.058 0.000 2.096 61 Q HA -0.146 4.192 4.340 -0.004 0.000 0.204 61 Q C 2.127 178.127 176.000 -0.001 0.000 0.982 61 Q CA 1.597 57.435 55.803 0.059 0.000 0.850 61 Q CB -0.141 28.666 28.738 0.116 0.000 0.901 61 Q HN 0.658 nan 8.270 nan 0.000 0.422 62 K N 0.330 120.727 120.400 -0.005 0.000 2.032 62 K HA -0.189 4.129 4.320 -0.004 0.000 0.209 62 K C 2.040 178.626 176.600 -0.024 0.000 1.048 62 K CA 1.688 57.952 56.287 -0.039 0.000 0.927 62 K CB -0.166 32.329 32.500 -0.008 0.000 0.712 62 K HN 0.163 nan 8.250 nan 0.000 0.441 63 K N 1.054 121.453 120.400 -0.002 0.000 2.063 63 K HA -0.123 4.195 4.320 -0.004 0.000 0.208 63 K C 2.333 178.935 176.600 0.004 0.000 1.048 63 K CA 1.399 57.688 56.287 0.004 0.000 0.928 63 K CB -0.327 32.180 32.500 0.011 0.000 0.713 63 K HN 0.162 nan 8.250 nan 0.000 0.442 64 A N 1.500 124.324 122.820 0.008 0.000 1.908 64 A HA -0.166 4.152 4.320 -0.004 0.000 0.218 64 A C 2.190 179.776 177.584 0.004 0.000 1.181 64 A CA 1.416 53.461 52.037 0.012 0.000 0.627 64 A CB -0.703 18.312 19.000 0.026 0.000 0.818 64 A HN 0.224 nan 8.150 nan 0.000 0.445 65 I N -0.153 120.404 120.570 -0.022 0.000 2.361 65 I HA -0.225 3.943 4.170 -0.004 0.000 0.251 65 I C 2.241 178.354 176.117 -0.006 0.000 1.133 65 I CA 1.216 62.497 61.300 -0.032 0.000 1.413 65 I CB -0.206 37.728 38.000 -0.110 0.000 1.073 65 I HN 0.351 nan 8.210 nan 0.000 0.424 66 E N 0.290 120.488 120.200 -0.004 0.000 2.158 66 E HA -0.185 4.163 4.350 -0.004 0.000 0.191 66 E C 2.122 178.733 176.600 0.018 0.000 0.982 66 E CA 0.625 57.031 56.400 0.009 0.000 0.823 66 E CB -0.272 29.431 29.700 0.005 0.000 0.766 66 E HN 0.493 nan 8.360 nan 0.000 0.468 67 R N 0.492 121.001 120.500 0.015 0.000 2.090 67 R HA -0.058 4.280 4.340 -0.004 0.000 0.228 67 R C 2.316 178.629 176.300 0.023 0.000 1.110 67 R CA 1.123 57.233 56.100 0.016 0.000 0.973 67 R CB -0.116 30.192 30.300 0.013 0.000 0.869 67 R HN 0.054 nan 8.270 nan 0.000 0.440 68 M N 1.308 120.925 119.600 0.028 0.000 2.067 68 M HA -0.113 4.365 4.480 -0.004 0.000 0.260 68 M C 1.713 178.050 176.300 0.062 0.000 1.069 68 M CA 1.886 57.211 55.300 0.041 0.000 1.117 68 M CB -0.023 32.603 32.600 0.043 0.000 1.334 68 M HN -0.030 nan 8.290 nan 0.000 0.407 69 K N 0.143 120.582 120.400 0.065 0.000 2.113 69 K HA -0.187 4.131 4.320 -0.004 0.000 0.208 69 K C 1.605 178.254 176.600 0.082 0.000 1.047 69 K CA 1.690 58.039 56.287 0.104 0.000 0.928 69 K CB -0.487 32.066 32.500 0.089 0.000 0.716 69 K HN 0.465 nan 8.250 nan 0.000 0.446 70 D N 0.071 120.496 120.400 0.041 0.000 2.097 70 D HA -0.114 4.524 4.640 -0.004 0.000 0.197 70 D C 1.932 178.227 176.300 -0.008 0.000 0.984 70 D CA 1.399 55.406 54.000 0.011 0.000 0.826 70 D CB -0.644 40.159 40.800 0.005 0.000 0.973 70 D HN 0.134 nan 8.370 nan 0.000 0.460 71 T N 1.748 116.307 114.554 0.008 0.000 2.720 71 T HA -0.106 4.242 4.350 -0.004 0.000 0.268 71 T C 2.258 176.961 174.700 0.005 0.000 1.037 71 T CA 0.718 62.822 62.100 0.006 0.000 1.144 71 T CB -0.361 68.519 68.868 0.018 0.000 0.864 71 T HN 0.128 nan 8.240 nan 0.000 0.444 72 L N 0.369 121.610 121.223 0.030 0.000 2.017 72 L HA -0.096 4.242 4.340 -0.004 0.000 0.208 72 L C 2.952 179.756 176.870 -0.110 0.000 1.073 72 L CA 1.402 56.271 54.840 0.047 0.000 0.745 72 L CB -0.622 41.541 42.059 0.173 0.000 0.894 72 L HN 0.142 nan 8.230 nan 0.000 0.432 73 R N 0.446 120.769 120.500 -0.295 0.000 2.080 73 R HA -0.231 4.107 4.340 -0.004 0.000 0.236 73 R C 2.358 178.518 176.300 -0.234 0.000 1.137 73 R CA 2.116 57.879 56.100 -0.561 0.000 0.943 73 R CB -0.427 29.607 30.300 -0.443 0.000 0.846 73 R HN 0.215 nan 8.270 nan 0.000 0.431 74 I N 0.951 121.443 120.570 -0.131 0.000 2.179 74 I HA -0.196 3.972 4.170 -0.004 0.000 0.242 74 I C 2.227 178.301 176.117 -0.071 0.000 1.088 74 I CA 1.692 62.941 61.300 -0.085 0.000 1.357 74 I CB -0.447 37.519 38.000 -0.057 0.000 1.051 74 I HN 0.270 nan 8.210 nan 0.000 0.409 75 A N -0.388 122.407 122.820 -0.041 0.000 1.908 75 A HA -0.321 3.997 4.320 -0.004 0.000 0.218 75 A C 2.400 179.957 177.584 -0.045 0.000 1.181 75 A CA 2.192 54.218 52.037 -0.018 0.000 0.627 75 A CB -1.427 17.592 19.000 0.031 0.000 0.818 75 A HN 0.625 nan 8.150 nan 0.000 0.445 76 Y N -0.025 120.201 120.300 -0.122 0.000 2.097 76 Y HA -0.171 4.377 4.550 -0.003 0.000 0.282 76 Y C 1.922 177.747 175.900 -0.125 0.000 1.152 76 Y CA 1.764 59.779 58.100 -0.141 0.000 1.136 76 Y CB -0.390 37.945 38.460 -0.208 0.000 0.975 76 Y HN 0.190 nan 8.280 nan 0.000 0.498 77 L N -0.514 120.496 121.223 -0.355 0.000 2.275 77 L HA -0.144 4.194 4.340 -0.004 0.000 0.215 77 L C 2.328 179.044 176.870 -0.258 0.000 1.119 77 L CA 2.023 56.675 54.840 -0.312 0.000 0.790 77 L CB -1.396 40.579 42.059 -0.139 0.000 0.919 77 L HN 0.277 nan 8.230 nan 0.000 0.443 78 T N -1.406 113.021 114.554 -0.211 0.000 3.037 78 T HA 0.035 4.383 4.350 -0.004 0.000 0.252 78 T C 0.471 175.086 174.700 -0.141 0.000 1.073 78 T CA 0.112 62.127 62.100 -0.141 0.000 1.091 78 T CB 0.169 68.983 68.868 -0.090 0.000 0.935 78 T HN 0.369 nan 8.240 nan 0.000 0.488 79 E N -0.174 119.914 120.200 -0.186 0.000 2.759 79 E HA -0.149 4.199 4.350 -0.004 0.000 0.280 79 E C 0.095 176.666 176.600 -0.047 0.000 1.009 79 E CA 0.472 56.793 56.400 -0.132 0.000 0.849 79 E CB -2.247 27.391 29.700 -0.103 0.000 1.415 79 E HN 0.578 nan 8.360 nan 0.000 0.412 80 A N 1.583 124.381 122.820 -0.037 0.000 2.515 80 A HA 0.176 4.494 4.320 -0.004 0.000 0.263 80 A C 0.624 178.234 177.584 0.044 0.000 1.096 80 A CA 0.518 52.556 52.037 0.001 0.000 0.769 80 A CB 0.112 19.113 19.000 0.002 0.000 1.040 80 A HN 0.250 nan 8.150 nan 0.000 0.505 81 K N 2.957 123.386 120.400 0.048 0.000 2.416 81 K HA 0.309 4.626 4.320 -0.004 0.000 0.283 81 K C -0.688 175.964 176.600 0.086 0.000 1.037 81 K CA -0.152 56.184 56.287 0.082 0.000 0.995 81 K CB 0.399 32.937 32.500 0.063 0.000 0.938 81 K HN 0.387 nan 8.250 nan 0.000 0.475 82 V N 5.507 125.506 119.914 0.142 0.000 2.385 82 V HA 0.038 4.156 4.120 -0.004 0.000 0.269 82 V C 1.220 177.339 176.094 0.041 0.000 1.043 82 V CA -0.267 62.108 62.300 0.125 0.000 0.906 82 V CB 1.016 32.991 31.823 0.252 0.000 0.995 82 V HN 0.994 nan 8.190 nan 0.000 0.467 83 E N 4.093 124.295 120.200 0.003 0.000 2.011 83 E HA 0.001 4.349 4.350 -0.004 0.000 0.191 83 E C 0.233 176.791 176.600 -0.070 0.000 0.979 83 E CA 0.834 57.219 56.400 -0.025 0.000 0.822 83 E CB 0.380 30.068 29.700 -0.019 0.000 0.782 83 E HN 0.547 nan 8.360 nan 0.000 0.459 84 K N -0.502 119.851 120.400 -0.079 0.000 2.350 84 K HA 0.485 4.803 4.320 -0.004 0.000 0.241 84 K C -1.415 175.098 176.600 -0.145 0.000 0.994 84 K CA -0.690 55.531 56.287 -0.111 0.000 0.839 84 K CB 1.836 34.284 32.500 -0.087 0.000 1.244 84 K HN -0.013 nan 8.250 nan 0.000 0.443 85 L N 1.012 122.125 121.223 -0.184 0.000 2.491 85 L HA 0.327 4.665 4.340 -0.004 0.000 0.267 85 L C -1.115 175.652 176.870 -0.172 0.000 0.971 85 L CA -0.678 54.022 54.840 -0.232 0.000 0.857 85 L CB 1.440 43.227 42.059 -0.453 0.000 1.226 85 L HN 0.750 nan 8.230 nan 0.000 0.408 86 c N 4.589 123.075 118.600 -0.190 0.000 2.514 86 c HA 0.785 5.353 4.570 -0.004 0.000 0.392 86 c C 0.055 173.976 174.090 -0.280 0.000 1.294 86 c CA -0.158 56.033 56.329 -0.231 0.000 1.957 86 c CB 0.003 42.351 42.510 -0.270 0.000 2.541 86 c HN 0.598 nan 8.230 nan 0.000 0.569 87 V N 7.667 127.431 119.914 -0.250 0.000 2.612 87 V HA 0.360 4.478 4.120 -0.004 0.000 0.301 87 V C -0.704 175.283 176.094 -0.178 0.000 1.059 87 V CA -0.607 61.611 62.300 -0.136 0.000 0.886 87 V CB 1.656 33.563 31.823 0.140 0.000 1.007 87 V HN 0.926 nan 8.190 nan 0.000 0.426 88 W N 4.918 126.233 121.300 0.025 0.000 2.469 88 W HA 0.107 4.765 4.660 -0.005 0.000 0.321 88 W C 1.381 177.887 176.519 -0.023 0.000 1.415 88 W CA 0.069 57.424 57.345 0.018 0.000 1.308 88 W CB 0.187 29.680 29.460 0.056 0.000 1.368 88 W HN 0.885 nan 8.180 nan 0.000 0.546 89 N N 2.081 120.837 118.700 0.092 0.000 2.322 89 N HA -0.123 4.615 4.740 -0.004 0.000 0.194 89 N C 0.537 176.120 175.510 0.122 0.000 1.126 89 N CA -0.090 52.869 53.050 -0.151 0.000 0.845 89 N CB -0.016 38.243 38.487 -0.379 0.000 0.976 89 N HN 0.239 nan 8.380 nan 0.000 0.475 90 N N 0.699 119.525 118.700 0.209 0.000 2.327 90 N HA 0.125 4.863 4.740 -0.004 0.000 0.231 90 N C -0.911 174.705 175.510 0.176 0.000 1.130 90 N CA -0.103 53.054 53.050 0.178 0.000 0.845 90 N CB 0.330 38.902 38.487 0.142 0.000 1.073 90 N HN 0.107 nan 8.380 nan 0.000 0.496 91 K N -1.217 119.338 120.400 0.258 0.000 2.512 91 K HA 0.536 4.853 4.320 -0.004 0.000 0.263 91 K C -1.236 175.504 176.600 0.233 0.000 0.966 91 K CA -0.656 55.757 56.287 0.209 0.000 0.851 91 K CB 1.951 34.578 32.500 0.211 0.000 1.395 91 K HN -0.012 nan 8.250 nan 0.000 0.440 92 T N 1.710 116.328 114.554 0.107 0.000 3.031 92 T HA 0.486 4.834 4.350 -0.004 0.000 0.305 92 T C -2.532 172.162 174.700 -0.009 0.000 0.985 92 T CA -1.628 60.476 62.100 0.007 0.000 1.008 92 T CB 0.544 69.395 68.868 -0.028 0.000 1.005 92 T HN 0.386 nan 8.240 nan 0.000 0.444 93 P HA 0.196 nan 4.420 nan 0.000 0.270 93 P C -0.393 176.945 177.300 0.063 0.000 1.227 93 P CA -0.180 62.865 63.100 -0.091 0.000 0.788 93 P CB 0.238 31.882 31.700 -0.093 0.000 0.926 94 H N -0.586 118.548 119.070 0.106 0.000 3.004 94 H HA 0.288 4.842 4.556 -0.003 0.000 0.316 94 H C 0.434 175.985 175.328 0.373 0.000 1.014 94 H CA -0.573 55.657 56.048 0.303 0.000 1.454 94 H CB 0.354 30.438 29.762 0.537 0.000 1.472 94 H HN 0.477 nan 8.280 nan 0.000 0.571 95 A N 5.409 128.527 122.820 0.496 0.000 2.320 95 A HA 0.251 4.569 4.320 -0.004 0.000 0.287 95 A C 0.247 178.089 177.584 0.430 0.000 1.181 95 A CA -0.580 51.716 52.037 0.431 0.000 0.831 95 A CB 0.059 19.302 19.000 0.404 0.000 1.102 95 A HN 0.704 nan 8.150 nan 0.000 0.513 96 I N 2.551 123.304 120.570 0.306 0.000 2.471 96 I HA 0.175 4.343 4.170 -0.004 0.000 0.286 96 I C 1.320 177.490 176.117 0.089 0.000 1.079 96 I CA 0.029 61.406 61.300 0.128 0.000 1.398 96 I CB 1.584 39.633 38.000 0.083 0.000 1.403 96 I HN 0.797 nan 8.210 nan 0.000 0.530 97 A N 5.457 128.115 122.820 -0.269 0.000 2.014 97 A HA 0.660 4.978 4.320 -0.004 0.000 0.210 97 A C 0.810 178.213 177.584 -0.301 0.000 1.188 97 A CA 0.710 52.417 52.037 -0.549 0.000 0.731 97 A CB 0.247 18.268 19.000 -1.633 0.000 0.858 97 A HN 0.771 nan 8.150 nan 0.000 0.464 98 A N -1.115 121.558 122.820 -0.245 0.000 2.605 98 A HA 0.655 4.973 4.320 -0.004 0.000 0.294 98 A C -1.366 176.144 177.584 -0.123 0.000 1.062 98 A CA -0.266 51.676 52.037 -0.158 0.000 0.682 98 A CB 0.627 19.521 19.000 -0.177 0.000 1.278 98 A HN 0.515 nan 8.150 nan 0.000 0.410 99 I N 0.919 121.444 120.570 -0.076 0.000 2.545 99 I HA 0.687 4.855 4.170 -0.004 0.000 0.292 99 I C -0.317 175.775 176.117 -0.042 0.000 1.040 99 I CA -0.344 60.923 61.300 -0.055 0.000 1.068 99 I CB 2.055 40.047 38.000 -0.012 0.000 1.251 99 I HN 0.705 nan 8.210 nan 0.000 0.424 100 S N 8.056 123.730 115.700 -0.043 0.000 2.561 100 S HA 0.685 5.153 4.470 -0.004 0.000 0.303 100 S C -0.972 173.620 174.600 -0.014 0.000 1.110 100 S CA -0.716 57.466 58.200 -0.030 0.000 1.034 100 S CB 1.107 64.283 63.200 -0.039 0.000 1.010 100 S HN 0.592 nan 8.310 nan 0.000 0.482 101 M N 4.162 123.761 119.600 -0.002 0.000 2.190 101 M HA 0.656 5.134 4.480 -0.004 0.000 0.312 101 M C -0.458 175.845 176.300 0.004 0.000 0.990 101 M CA -0.512 54.794 55.300 0.010 0.000 0.927 101 M CB 1.954 34.565 32.600 0.018 0.000 1.571 101 M HN 0.759 nan 8.290 nan 0.000 0.427 102 A N 2.804 125.628 122.820 0.006 0.000 2.413 102 A HA 0.800 5.118 4.320 -0.004 0.000 0.307 102 A C -0.649 176.940 177.584 0.007 0.000 1.087 102 A CA -0.866 51.173 52.037 0.003 0.000 0.750 102 A CB 1.205 20.204 19.000 -0.002 0.000 1.296 102 A HN 0.742 nan 8.150 nan 0.000 0.423 103 N N 0.000 118.703 118.700 0.004 0.000 1.763 103 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 103 N CA 0.000 53.053 53.050 0.005 0.000 0.885 103 N CB 0.000 38.488 38.487 0.002 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667