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 1hul_1_B DATA FIRST_RESID 5 DATA SEQUENCE IPTSALVKET LALLSTHRTL LIANETLRIP VPVHKNHQLC TEEIFQGIGT DATA SEQUENCE LESQTVQGGT VERLFKNLSL IKKYIDGQKK KCGEERRRVN QFLDYLQEFL DATA SEQUENCE GVMNTEWI 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.102 176.117 -0.026 0.000 1.063 5 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 5 I CB 0.000 37.991 38.000 -0.014 0.000 1.214 6 P HA 0.045 nan 4.420 nan 0.000 0.255 6 P C 0.899 178.163 177.300 -0.060 0.000 1.151 6 P CA 0.661 63.738 63.100 -0.038 0.000 0.767 6 P CB 0.459 32.143 31.700 -0.028 0.000 0.736 7 T N -0.917 113.579 114.554 -0.097 0.000 2.759 7 T HA -0.206 4.144 4.350 -0.000 0.000 0.269 7 T C 1.675 176.303 174.700 -0.120 0.000 1.042 7 T CA 1.602 63.612 62.100 -0.151 0.000 1.140 7 T CB -0.795 67.895 68.868 -0.296 0.000 0.864 7 T HN 0.338 nan 8.240 nan 0.000 0.455 8 S N 2.878 118.521 115.700 -0.094 0.000 2.372 8 S HA -0.140 4.330 4.470 -0.000 0.000 0.227 8 S C 2.584 177.159 174.600 -0.042 0.000 1.044 8 S CA 1.273 59.439 58.200 -0.058 0.000 1.050 8 S CB -1.034 62.144 63.200 -0.037 0.000 0.901 8 S HN 0.816 nan 8.310 nan 0.000 0.447 9 A N 1.042 123.839 122.820 -0.038 0.000 1.929 9 A HA 0.187 4.507 4.320 -0.000 0.000 0.216 9 A C 2.156 179.723 177.584 -0.029 0.000 1.176 9 A CA 1.014 53.035 52.037 -0.027 0.000 0.628 9 A CB -0.621 18.365 19.000 -0.023 0.000 0.816 9 A HN 0.434 nan 8.150 nan 0.000 0.444 10 L N -0.271 120.929 121.223 -0.039 0.000 2.141 10 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 10 L C 2.314 179.165 176.870 -0.033 0.000 1.094 10 L CA 1.100 55.918 54.840 -0.036 0.000 0.763 10 L CB -0.148 41.883 42.059 -0.046 0.000 0.908 10 L HN 0.190 nan 8.230 nan 0.000 0.437 11 V N 0.079 119.970 119.914 -0.038 0.000 2.255 11 V HA -0.335 3.785 4.120 -0.000 0.000 0.247 11 V C 2.599 178.681 176.094 -0.021 0.000 1.051 11 V CA 2.161 64.445 62.300 -0.026 0.000 1.018 11 V CB -0.598 31.210 31.823 -0.025 0.000 0.641 11 V HN 0.438 nan 8.190 nan 0.000 0.445 12 K N 0.257 120.644 120.400 -0.020 0.000 2.160 12 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 12 K C 2.127 178.718 176.600 -0.016 0.000 1.047 12 K CA 1.955 58.233 56.287 -0.016 0.000 0.930 12 K CB -0.287 32.204 32.500 -0.015 0.000 0.720 12 K HN 0.610 nan 8.250 nan 0.000 0.450 13 E N -1.051 119.139 120.200 -0.017 0.000 2.033 13 E HA -0.109 4.241 4.350 -0.000 0.000 0.189 13 E C 1.476 178.066 176.600 -0.017 0.000 0.979 13 E CA 1.525 57.916 56.400 -0.015 0.000 0.802 13 E CB -0.038 29.653 29.700 -0.014 0.000 0.763 13 E HN 0.326 nan 8.360 nan 0.000 0.449 14 T N 2.158 116.699 114.554 -0.021 0.000 2.778 14 T HA -0.187 4.162 4.350 -0.000 0.000 0.269 14 T C 1.940 176.622 174.700 -0.029 0.000 1.050 14 T CA 1.096 63.180 62.100 -0.028 0.000 1.137 14 T CB -0.233 68.623 68.868 -0.021 0.000 0.860 14 T HN 0.145 nan 8.240 nan 0.000 0.468 15 L N 0.572 121.780 121.223 -0.025 0.000 2.017 15 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 15 L C 3.047 179.905 176.870 -0.021 0.000 1.073 15 L CA 1.370 56.194 54.840 -0.026 0.000 0.745 15 L CB -0.669 41.376 42.059 -0.024 0.000 0.894 15 L HN 0.273 nan 8.230 nan 0.000 0.432 16 A N -0.199 122.611 122.820 -0.016 0.000 1.940 16 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 16 A C 2.204 179.789 177.584 0.001 0.000 1.176 16 A CA 1.591 53.622 52.037 -0.011 0.000 0.631 16 A CB -0.696 18.299 19.000 -0.010 0.000 0.814 16 A HN 0.391 nan 8.150 nan 0.000 0.446 17 L N -0.786 120.446 121.223 0.015 0.000 2.109 17 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 17 L C 2.513 179.446 176.870 0.105 0.000 1.086 17 L CA 0.469 55.354 54.840 0.075 0.000 0.760 17 L CB -0.368 41.699 42.059 0.012 0.000 0.910 17 L HN 0.369 nan 8.230 nan 0.000 0.437 18 L N -0.451 120.777 121.223 0.008 0.000 2.012 18 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 18 L C 2.611 179.486 176.870 0.009 0.000 1.073 18 L CA 1.960 56.790 54.840 -0.017 0.000 0.748 18 L CB -0.658 41.374 42.059 -0.044 0.000 0.891 18 L HN 0.291 nan 8.230 nan 0.000 0.431 19 S N -0.364 115.332 115.700 -0.006 0.000 2.353 19 S HA -0.172 4.298 4.470 -0.000 0.000 0.222 19 S C 1.656 176.228 174.600 -0.046 0.000 1.035 19 S CA 1.844 60.031 58.200 -0.023 0.000 1.025 19 S CB -0.698 62.486 63.200 -0.026 0.000 0.902 19 S HN 0.713 nan 8.310 nan 0.000 0.440 20 T N -1.130 113.379 114.554 -0.075 0.000 3.215 20 T HA 0.068 4.418 4.350 -0.000 0.000 0.254 20 T C 0.451 174.909 174.700 -0.404 0.000 1.149 20 T CA 0.719 62.692 62.100 -0.212 0.000 1.042 20 T CB -0.363 68.365 68.868 -0.233 0.000 0.966 20 T HN 0.510 nan 8.240 nan 0.000 0.534 21 H N -0.783 118.251 119.070 -0.059 0.000 3.052 21 H HA 0.441 4.997 4.556 -0.000 0.000 0.257 21 H C 1.847 177.146 175.328 -0.049 0.000 1.193 21 H CA -0.665 55.348 56.048 -0.060 0.000 1.072 21 H CB 0.382 30.087 29.762 -0.096 0.000 1.685 21 H HN 0.165 nan 8.280 nan 0.000 0.630 22 R N -0.028 120.485 120.500 0.020 0.000 2.105 22 R HA -0.106 4.233 4.340 -0.000 0.000 0.239 22 R C 1.262 177.567 176.300 0.009 0.000 1.135 22 R CA 2.025 58.131 56.100 0.010 0.000 0.967 22 R CB -0.231 30.063 30.300 -0.009 0.000 0.861 22 R HN 0.277 nan 8.270 nan 0.000 0.442 23 T N 1.707 116.260 114.554 -0.001 0.000 2.777 23 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 23 T C 1.796 176.507 174.700 0.017 0.000 1.040 23 T CA 0.719 62.820 62.100 0.002 0.000 1.141 23 T CB -0.195 68.667 68.868 -0.009 0.000 0.868 23 T HN 0.139 nan 8.240 nan 0.000 0.444 24 L N 0.857 122.099 121.223 0.031 0.000 1.989 24 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 24 L C 2.405 179.308 176.870 0.055 0.000 1.071 24 L CA 1.840 56.711 54.840 0.052 0.000 0.749 24 L CB -0.582 41.530 42.059 0.088 0.000 0.890 24 L HN 0.311 nan 8.230 nan 0.000 0.431 25 L N 0.125 121.383 121.223 0.059 0.000 2.083 25 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 25 L C 2.534 179.428 176.870 0.040 0.000 1.083 25 L CA 1.427 56.303 54.840 0.058 0.000 0.752 25 L CB -0.395 41.693 42.059 0.048 0.000 0.899 25 L HN 0.428 nan 8.230 nan 0.000 0.433 26 I N -3.389 117.197 120.570 0.026 0.000 3.419 26 I HA 0.079 4.248 4.170 -0.000 0.000 0.286 26 I C 2.410 178.536 176.117 0.015 0.000 1.268 26 I CA 0.677 61.987 61.300 0.016 0.000 1.414 26 I CB -0.489 37.516 38.000 0.007 0.000 1.074 26 I HN 0.025 nan 8.210 nan 0.000 0.457 27 A N 1.780 124.612 122.820 0.019 0.000 2.084 27 A HA -0.201 4.119 4.320 -0.000 0.000 0.221 27 A C 1.345 178.938 177.584 0.015 0.000 1.161 27 A CA 1.247 53.294 52.037 0.016 0.000 0.653 27 A CB -0.771 18.241 19.000 0.020 0.000 0.802 27 A HN 0.598 nan 8.150 nan 0.000 0.457 28 N N 0.839 119.550 118.700 0.018 0.000 2.482 28 N HA 0.063 4.803 4.740 -0.000 0.000 0.242 28 N C 0.075 175.591 175.510 0.010 0.000 1.100 28 N CA -0.084 52.975 53.050 0.015 0.000 0.946 28 N CB 0.507 39.005 38.487 0.018 0.000 1.227 28 N HN 0.257 nan 8.380 nan 0.000 0.508 29 E N 1.492 121.697 120.200 0.007 0.000 2.502 29 E HA 0.003 4.352 4.350 -0.000 0.000 0.194 29 E C 0.551 177.153 176.600 0.003 0.000 1.062 29 E CA 0.514 56.917 56.400 0.005 0.000 0.867 29 E CB 0.419 30.122 29.700 0.003 0.000 0.888 29 E HN 0.537 nan 8.360 nan 0.000 0.510 30 T N 0.539 115.095 114.554 0.004 0.000 3.039 30 T HA 0.151 4.501 4.350 -0.000 0.000 0.250 30 T C 1.066 175.767 174.700 0.002 0.000 1.052 30 T CA -0.213 61.889 62.100 0.002 0.000 1.125 30 T CB 0.331 69.200 68.868 0.002 0.000 0.908 30 T HN 0.049 nan 8.240 nan 0.000 0.473 31 L N 2.918 124.142 121.223 0.003 0.000 2.578 31 L HA 0.085 4.425 4.340 -0.000 0.000 0.279 31 L C 0.418 177.288 176.870 0.000 0.000 1.227 31 L CA 0.511 55.352 54.840 0.002 0.000 0.900 31 L CB 0.153 42.214 42.059 0.004 0.000 1.144 31 L HN 0.043 nan 8.230 nan 0.000 0.496 32 R N 5.328 125.827 120.500 -0.002 0.000 2.388 32 R HA 0.547 4.887 4.340 -0.000 0.000 0.314 32 R C -0.643 175.654 176.300 -0.006 0.000 0.959 32 R CA -0.528 55.570 56.100 -0.004 0.000 0.851 32 R CB 1.630 31.928 30.300 -0.003 0.000 1.168 32 R HN 0.538 nan 8.270 nan 0.000 0.472 33 I N 3.563 124.128 120.570 -0.009 0.000 2.460 33 I HA 0.294 4.464 4.170 -0.000 0.000 0.298 33 I C -1.644 174.462 176.117 -0.018 0.000 0.989 33 I CA -2.263 59.030 61.300 -0.012 0.000 1.173 33 I CB 1.882 39.874 38.000 -0.014 0.000 1.338 33 I HN 0.168 nan 8.210 nan 0.000 0.456 34 P HA -0.014 nan 4.420 nan 0.000 0.242 34 P C -1.064 176.213 177.300 -0.038 0.000 1.116 34 P CA 0.383 63.469 63.100 -0.023 0.000 0.954 34 P CB -0.060 31.630 31.700 -0.017 0.000 0.908 35 V N 6.422 126.312 119.914 -0.041 0.000 2.555 35 V HA 0.356 4.476 4.120 -0.000 0.000 0.302 35 V C -1.875 174.175 176.094 -0.072 0.000 1.038 35 V CA -1.750 60.516 62.300 -0.057 0.000 0.887 35 V CB 1.606 33.400 31.823 -0.048 0.000 0.991 35 V HN 0.408 nan 8.190 nan 0.000 0.434 36 P HA 0.213 nan 4.420 nan 0.000 0.271 36 P C 0.610 177.805 177.300 -0.174 0.000 1.226 36 P CA -0.250 62.729 63.100 -0.201 0.000 0.765 36 P CB 0.926 32.417 31.700 -0.348 0.000 0.835 37 V N 1.886 121.732 119.914 -0.113 0.000 3.383 37 V HA -0.092 4.028 4.120 -0.000 0.000 0.272 37 V C 0.781 176.876 176.094 0.001 0.000 1.181 37 V CA 1.151 63.432 62.300 -0.032 0.000 1.171 37 V CB -2.340 29.498 31.823 0.025 0.000 0.800 37 V HN 0.778 nan 8.190 nan 0.000 0.515 38 H N -3.393 115.657 119.070 -0.032 0.000 2.949 38 H HA 0.576 5.131 4.556 -0.000 0.000 0.356 38 H C 0.022 175.285 175.328 -0.109 0.000 1.212 38 H CA -1.140 54.865 56.048 -0.071 0.000 1.136 38 H CB 1.110 30.811 29.762 -0.102 0.000 1.869 38 H HN -0.234 nan 8.280 nan 0.000 0.556 39 K N 0.072 120.483 120.400 0.018 0.000 2.372 39 K HA 0.160 4.480 4.320 -0.000 0.000 0.200 39 K C -0.355 175.921 176.600 -0.539 0.000 1.022 39 K CA -0.230 55.899 56.287 -0.264 0.000 1.125 39 K CB 0.243 32.621 32.500 -0.202 0.000 0.855 39 K HN 0.456 nan 8.250 nan 0.000 0.524 40 N N 1.708 120.278 118.700 -0.216 0.000 2.663 40 N HA 0.049 4.789 4.740 -0.000 0.000 0.250 40 N C 0.260 175.662 175.510 -0.180 0.000 1.129 40 N CA 0.157 52.937 53.050 -0.450 0.000 0.995 40 N CB 0.470 38.418 38.487 -0.899 0.000 1.324 40 N HN 0.274 nan 8.380 nan 0.000 0.512 41 H N 1.032 120.067 119.070 -0.059 0.000 2.293 41 H HA -0.071 4.485 4.556 -0.000 0.000 0.300 41 H C 1.422 176.750 175.328 0.000 0.000 1.082 41 H CA 1.128 57.156 56.048 -0.034 0.000 1.308 41 H CB 0.334 30.079 29.762 -0.028 0.000 1.375 41 H HN 0.477 nan 8.280 nan 0.000 0.495 42 Q N 0.359 120.225 119.800 0.111 0.000 2.458 42 Q HA -0.152 4.188 4.340 -0.000 0.000 0.215 42 Q C 1.637 177.699 176.000 0.102 0.000 0.989 42 Q CA 0.786 56.656 55.803 0.112 0.000 0.895 42 Q CB 0.014 28.818 28.738 0.109 0.000 0.934 42 Q HN 0.565 nan 8.270 nan 0.000 0.475 43 L N -1.816 119.460 121.223 0.087 0.000 2.375 43 L HA -0.012 4.328 4.340 -0.000 0.000 0.215 43 L C 1.428 178.366 176.870 0.113 0.000 1.108 43 L CA 0.067 54.971 54.840 0.107 0.000 0.830 43 L CB 0.287 42.414 42.059 0.113 0.000 0.959 43 L HN 0.203 nan 8.230 nan 0.000 0.457 44 C N -0.271 119.089 119.300 0.100 0.000 2.589 44 C HA 0.073 4.533 4.460 -0.000 0.000 0.307 44 C C 2.553 177.592 174.990 0.081 0.000 1.328 44 C CA 0.230 59.288 59.018 0.066 0.000 1.742 44 C CB -1.492 26.243 27.740 -0.008 0.000 2.037 44 C HN 0.567 nan 8.230 nan 0.000 0.592 45 T N -1.061 113.575 114.554 0.137 0.000 2.849 45 T HA -0.170 4.180 4.350 -0.000 0.000 0.270 45 T C 1.218 176.112 174.700 0.324 0.000 1.066 45 T CA 1.708 63.956 62.100 0.247 0.000 1.130 45 T CB -0.137 68.915 68.868 0.306 0.000 0.864 45 T HN 0.534 nan 8.240 nan 0.000 0.481 46 E N 0.171 120.493 120.200 0.203 0.000 2.498 46 E HA 0.161 4.511 4.350 -0.000 0.000 0.203 46 E C 1.467 178.142 176.600 0.124 0.000 1.013 46 E CA 0.060 56.586 56.400 0.209 0.000 0.927 46 E CB 0.442 30.230 29.700 0.146 0.000 1.012 46 E HN 0.592 nan 8.360 nan 0.000 0.482 47 E N 0.595 120.837 120.200 0.070 0.000 2.230 47 E HA 0.044 4.394 4.350 -0.000 0.000 0.192 47 E C 1.862 178.456 176.600 -0.011 0.000 0.987 47 E CA 0.249 56.666 56.400 0.028 0.000 0.841 47 E CB 0.084 29.789 29.700 0.007 0.000 0.783 47 E HN 0.212 nan 8.360 nan 0.000 0.481 48 I N -0.124 120.418 120.570 -0.048 0.000 2.090 48 I HA -0.267 3.903 4.170 -0.000 0.000 0.236 48 I C 1.510 177.479 176.117 -0.247 0.000 1.064 48 I CA 1.206 62.389 61.300 -0.196 0.000 1.324 48 I CB -0.195 37.635 38.000 -0.283 0.000 1.044 48 I HN 0.073 nan 8.210 nan 0.000 0.399 49 F N 0.108 120.069 119.950 0.018 0.000 2.408 49 F HA -0.175 4.352 4.527 -0.001 0.000 0.300 49 F C 2.458 178.266 175.800 0.014 0.000 1.090 49 F CA 0.868 58.881 58.000 0.022 0.000 1.427 49 F CB -0.392 38.623 39.000 0.025 0.000 1.070 49 F HN 0.150 nan 8.300 nan 0.000 0.549 50 Q N 0.275 120.143 119.800 0.113 0.000 2.451 50 Q HA 0.053 4.393 4.340 -0.000 0.000 0.206 50 Q C 2.259 178.273 176.000 0.023 0.000 0.947 50 Q CA 0.839 56.680 55.803 0.063 0.000 0.937 50 Q CB -0.413 28.351 28.738 0.044 0.000 1.025 50 Q HN 0.418 nan 8.270 nan 0.000 0.511 51 G N 0.316 109.114 108.800 -0.003 0.000 2.404 51 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.213 51 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.213 51 G C 1.490 176.384 174.900 -0.009 0.000 1.189 51 G CA 0.221 45.308 45.100 -0.021 0.000 0.796 51 G HN 0.362 nan 8.290 nan 0.000 0.532 52 I N 1.699 122.261 120.570 -0.013 0.000 2.315 52 I HA -0.160 4.010 4.170 -0.000 0.000 0.251 52 I C 2.941 179.081 176.117 0.037 0.000 1.125 52 I CA 0.953 62.287 61.300 0.056 0.000 1.392 52 I CB -0.220 37.829 38.000 0.082 0.000 1.065 52 I HN 0.261 nan 8.210 nan 0.000 0.424 53 G N 0.153 108.964 108.800 0.019 0.000 2.404 53 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 53 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 53 G C 1.620 176.487 174.900 -0.056 0.000 1.174 53 G CA 1.292 46.376 45.100 -0.027 0.000 0.780 53 G HN 0.316 nan 8.290 nan 0.000 0.537 54 T N 1.174 115.711 114.554 -0.027 0.000 2.881 54 T HA 0.035 4.384 4.350 -0.000 0.000 0.270 54 T C 2.258 176.941 174.700 -0.029 0.000 1.068 54 T CA 0.468 62.553 62.100 -0.026 0.000 1.131 54 T CB -0.050 68.811 68.868 -0.011 0.000 0.871 54 T HN 0.100 nan 8.240 nan 0.000 0.479 55 L N 0.593 121.807 121.223 -0.015 0.000 1.988 55 L HA -0.064 4.275 4.340 -0.000 0.000 0.207 55 L C 2.867 179.704 176.870 -0.055 0.000 1.071 55 L CA 1.585 56.440 54.840 0.025 0.000 0.744 55 L CB -0.394 41.744 42.059 0.132 0.000 0.893 55 L HN 0.275 nan 8.230 nan 0.000 0.433 56 E N -0.388 119.668 120.200 -0.241 0.000 2.130 56 E HA -0.276 4.074 4.350 -0.000 0.000 0.196 56 E C 2.152 178.559 176.600 -0.321 0.000 0.998 56 E CA 1.712 57.739 56.400 -0.620 0.000 0.806 56 E CB 0.077 29.315 29.700 -0.770 0.000 0.738 56 E HN 0.545 nan 8.360 nan 0.000 0.459 57 S N -0.290 115.304 115.700 -0.176 0.000 2.406 57 S HA -0.095 4.374 4.470 -0.000 0.000 0.228 57 S C 1.799 176.358 174.600 -0.069 0.000 1.020 57 S CA 0.523 58.657 58.200 -0.110 0.000 0.965 57 S CB 0.080 63.236 63.200 -0.074 0.000 0.798 57 S HN 0.151 nan 8.310 nan 0.000 0.488 58 Q N 1.410 121.182 119.800 -0.048 0.000 2.432 58 Q HA 0.239 4.579 4.340 -0.000 0.000 0.205 58 Q C 0.169 176.169 176.000 0.001 0.000 0.945 58 Q CA 0.482 56.275 55.803 -0.017 0.000 0.924 58 Q CB -0.488 28.248 28.738 -0.003 0.000 1.016 58 Q HN 0.530 nan 8.270 nan 0.000 0.503 59 T N 0.983 115.539 114.554 0.003 0.000 2.832 59 T HA 0.235 4.585 4.350 -0.000 0.000 0.296 59 T C 0.236 174.960 174.700 0.040 0.000 0.968 59 T CA -0.372 61.759 62.100 0.052 0.000 1.107 59 T CB 1.626 70.576 68.868 0.137 0.000 0.916 59 T HN -0.148 nan 8.240 nan 0.000 0.517 60 V N 4.480 124.425 119.914 0.052 0.000 2.584 60 V HA -0.051 4.069 4.120 -0.000 0.000 0.303 60 V C 0.845 176.977 176.094 0.063 0.000 1.035 60 V CA 0.242 62.569 62.300 0.046 0.000 1.172 60 V CB 0.168 32.019 31.823 0.047 0.000 0.896 60 V HN 0.813 nan 8.190 nan 0.000 0.486 61 Q N 3.569 123.395 119.800 0.044 0.000 2.903 61 Q HA 0.197 4.537 4.340 -0.000 0.000 0.295 61 Q C 1.172 177.209 176.000 0.061 0.000 1.157 61 Q CA 0.334 56.170 55.803 0.054 0.000 0.930 61 Q CB -0.172 28.579 28.738 0.022 0.000 1.571 61 Q HN 0.839 nan 8.270 nan 0.000 0.440 62 G N 0.174 109.017 108.800 0.071 0.000 2.924 62 G HA2 0.309 4.268 3.960 -0.000 0.000 0.273 62 G HA3 0.309 4.268 3.960 -0.000 0.000 0.273 62 G C 1.186 176.119 174.900 0.056 0.000 0.734 62 G CA 0.052 45.188 45.100 0.061 0.000 2.065 62 G HN 0.552 nan 8.290 nan 0.000 0.580 63 G N 2.216 111.043 108.800 0.046 0.000 3.815 63 G HA2 -0.513 3.447 3.960 -0.000 0.000 0.371 63 G HA3 -0.513 3.447 3.960 -0.000 0.000 0.371 63 G C 1.951 176.870 174.900 0.032 0.000 1.813 63 G CA 2.394 47.517 45.100 0.038 0.000 1.893 63 G HN 1.432 nan 8.290 nan 0.000 0.863 64 T N -0.342 114.241 114.554 0.049 0.000 2.995 64 T HA 0.156 4.506 4.350 -0.000 0.000 0.269 64 T C 2.355 176.989 174.700 -0.110 0.000 1.091 64 T CA 2.255 64.382 62.100 0.045 0.000 1.128 64 T CB -0.288 68.675 68.868 0.157 0.000 0.891 64 T HN 0.913 nan 8.240 nan 0.000 0.492 65 V N 1.371 121.183 119.914 -0.170 0.000 2.594 65 V HA -0.100 4.019 4.120 -0.000 0.000 0.253 65 V C 2.781 178.725 176.094 -0.249 0.000 1.069 65 V CA 1.406 63.447 62.300 -0.432 0.000 1.082 65 V CB -0.781 30.958 31.823 -0.139 0.000 0.680 65 V HN 0.356 nan 8.190 nan 0.000 0.469 66 E N 0.624 120.812 120.200 -0.019 0.000 2.106 66 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 66 E C 2.306 178.914 176.600 0.014 0.000 0.984 66 E CA 0.829 57.283 56.400 0.089 0.000 0.806 66 E CB -0.386 29.364 29.700 0.085 0.000 0.750 66 E HN 0.524 nan 8.360 nan 0.000 0.458 67 R N 0.708 121.181 120.500 -0.044 0.000 2.285 67 R HA -0.096 4.244 4.340 -0.000 0.000 0.213 67 R C 2.147 178.390 176.300 -0.095 0.000 1.068 67 R CA 0.299 56.375 56.100 -0.041 0.000 1.004 67 R CB -0.083 30.200 30.300 -0.028 0.000 0.873 67 R HN 0.098 nan 8.270 nan 0.000 0.467 68 L N -0.289 120.792 121.223 -0.236 0.000 2.068 68 L HA -0.004 4.335 4.340 -0.000 0.000 0.204 68 L C 1.474 178.194 176.870 -0.251 0.000 1.076 68 L CA 1.714 56.355 54.840 -0.332 0.000 0.753 68 L CB -0.535 41.144 42.059 -0.633 0.000 0.910 68 L HN -0.028 nan 8.230 nan 0.000 0.439 69 F N 0.223 120.138 119.950 -0.060 0.000 2.407 69 F HA -0.041 4.486 4.527 0.000 0.000 0.299 69 F C 2.481 178.281 175.800 -0.000 0.000 1.097 69 F CA 1.032 59.019 58.000 -0.022 0.000 1.422 69 F CB -0.652 38.332 39.000 -0.026 0.000 1.067 69 F HN 0.140 nan 8.300 nan 0.000 0.539 70 K N 0.305 120.796 120.400 0.152 0.000 2.021 70 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 70 K C 1.864 178.504 176.600 0.065 0.000 1.047 70 K CA 1.158 57.499 56.287 0.091 0.000 0.943 70 K CB -0.199 32.333 32.500 0.054 0.000 0.725 70 K HN 0.084 nan 8.250 nan 0.000 0.439 71 N N 1.384 120.104 118.700 0.035 0.000 2.094 71 N HA -0.167 4.572 4.740 -0.000 0.000 0.191 71 N C 1.804 177.353 175.510 0.064 0.000 1.023 71 N CA 1.135 54.201 53.050 0.028 0.000 0.857 71 N CB -0.304 38.181 38.487 -0.003 0.000 1.013 71 N HN 0.164 nan 8.380 nan 0.000 0.426 72 L N -0.405 120.878 121.223 0.101 0.000 2.131 72 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 72 L C 2.158 179.152 176.870 0.207 0.000 1.092 72 L CA 0.760 55.715 54.840 0.192 0.000 0.759 72 L CB -0.310 41.887 42.059 0.231 0.000 0.903 72 L HN 0.127 nan 8.230 nan 0.000 0.435 73 S N -0.224 115.563 115.700 0.145 0.000 2.406 73 S HA -0.001 4.469 4.470 -0.000 0.000 0.228 73 S C 1.879 176.507 174.600 0.046 0.000 1.020 73 S CA 0.817 59.068 58.200 0.085 0.000 0.965 73 S CB -0.029 63.212 63.200 0.068 0.000 0.798 73 S HN 0.316 nan 8.310 nan 0.000 0.488 74 L N 0.414 121.667 121.223 0.050 0.000 2.240 74 L HA 0.080 4.420 4.340 -0.000 0.000 0.211 74 L C 1.917 178.813 176.870 0.043 0.000 1.106 74 L CA 0.826 55.686 54.840 0.034 0.000 0.793 74 L CB -0.520 41.551 42.059 0.020 0.000 0.927 74 L HN 0.299 nan 8.230 nan 0.000 0.446 75 I N 0.086 120.692 120.570 0.060 0.000 2.500 75 I HA -0.223 3.947 4.170 -0.000 0.000 0.252 75 I C 2.692 178.827 176.117 0.031 0.000 1.142 75 I CA 0.965 62.321 61.300 0.093 0.000 1.451 75 I CB -0.127 37.965 38.000 0.153 0.000 1.093 75 I HN 0.222 nan 8.210 nan 0.000 0.430 76 K N 1.926 122.245 120.400 -0.135 0.000 2.002 76 K HA -0.246 4.074 4.320 -0.000 0.000 0.209 76 K C 2.175 178.619 176.600 -0.259 0.000 1.048 76 K CA 2.029 58.012 56.287 -0.508 0.000 0.930 76 K CB 0.019 32.250 32.500 -0.450 0.000 0.714 76 K HN 0.210 nan 8.250 nan 0.000 0.438 77 K N -0.401 119.938 120.400 -0.102 0.000 2.152 77 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 77 K C 2.079 178.672 176.600 -0.011 0.000 1.048 77 K CA 1.773 58.028 56.287 -0.053 0.000 0.933 77 K CB -0.856 31.639 32.500 -0.009 0.000 0.721 77 K HN 0.321 nan 8.250 nan 0.000 0.447 78 Y N 0.979 121.230 120.300 -0.083 0.000 2.263 78 Y HA 0.045 4.594 4.550 -0.001 0.000 0.292 78 Y C 1.724 177.591 175.900 -0.056 0.000 1.130 78 Y CA 1.128 59.198 58.100 -0.050 0.000 1.179 78 Y CB 0.021 38.465 38.460 -0.027 0.000 0.998 78 Y HN 0.004 nan 8.280 nan 0.000 0.532 79 I N 0.339 120.835 120.570 -0.123 0.000 2.202 79 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 79 I C 1.810 177.811 176.117 -0.194 0.000 1.091 79 I CA 1.633 62.824 61.300 -0.181 0.000 1.368 79 I CB -0.391 37.555 38.000 -0.089 0.000 1.058 79 I HN 0.167 nan 8.210 nan 0.000 0.410 80 D N 0.767 121.062 120.400 -0.174 0.000 2.221 80 D HA -0.139 4.501 4.640 -0.000 0.000 0.204 80 D C 2.145 178.371 176.300 -0.123 0.000 0.982 80 D CA 1.408 55.328 54.000 -0.134 0.000 0.857 80 D CB -0.445 40.278 40.800 -0.128 0.000 0.934 80 D HN 0.421 nan 8.370 nan 0.000 0.475 81 G N 0.101 108.810 108.800 -0.151 0.000 2.403 81 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 81 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 81 G C 1.519 176.315 174.900 -0.172 0.000 1.154 81 G CA 0.181 45.197 45.100 -0.140 0.000 0.784 81 G HN 0.258 nan 8.290 nan 0.000 0.538 82 Q N -0.059 119.590 119.800 -0.252 0.000 2.269 82 Q HA 0.050 4.389 4.340 -0.000 0.000 0.201 82 Q C 2.377 178.304 176.000 -0.121 0.000 0.946 82 Q CA 0.482 56.158 55.803 -0.212 0.000 0.877 82 Q CB 0.022 28.587 28.738 -0.289 0.000 0.963 82 Q HN 0.398 nan 8.270 nan 0.000 0.472 83 K N 0.453 120.790 120.400 -0.105 0.000 2.283 83 K HA -0.114 4.206 4.320 -0.000 0.000 0.202 83 K C 1.777 178.344 176.600 -0.056 0.000 1.048 83 K CA 0.754 57.004 56.287 -0.062 0.000 0.948 83 K CB 0.124 32.594 32.500 -0.050 0.000 0.742 83 K HN -0.081 nan 8.250 nan 0.000 0.458 84 K N 1.475 121.835 120.400 -0.068 0.000 2.076 84 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 84 K C 1.632 178.199 176.600 -0.054 0.000 1.051 84 K CA 1.104 57.357 56.287 -0.056 0.000 0.949 84 K CB -0.047 32.419 32.500 -0.056 0.000 0.726 84 K HN -0.187 nan 8.250 nan 0.000 0.443 85 K N -0.060 120.303 120.400 -0.063 0.000 2.616 85 K HA -0.020 4.300 4.320 -0.000 0.000 0.192 85 K C 1.121 177.685 176.600 -0.059 0.000 1.031 85 K CA 0.389 56.641 56.287 -0.058 0.000 1.004 85 K CB -0.493 31.970 32.500 -0.062 0.000 0.810 85 K HN 0.134 nan 8.250 nan 0.000 0.497 86 C N -1.810 117.458 119.300 -0.054 0.000 2.543 86 C HA 0.100 4.560 4.460 -0.000 0.000 0.281 86 C C 1.941 176.893 174.990 -0.064 0.000 1.276 86 C CA 0.857 59.843 59.018 -0.053 0.000 1.700 86 C CB -0.584 27.137 27.740 -0.032 0.000 2.093 86 C HN 0.611 nan 8.230 nan 0.000 0.488 87 G N 0.436 109.206 108.800 -0.050 0.000 3.639 87 G HA2 0.271 4.231 3.960 -0.000 0.000 0.279 87 G HA3 0.271 4.231 3.960 -0.000 0.000 0.279 87 G C 0.861 175.730 174.900 -0.051 0.000 1.312 87 G CA 0.357 45.427 45.100 -0.050 0.000 1.355 87 G HN 0.831 nan 8.290 nan 0.000 0.595 88 E N -0.667 119.499 120.200 -0.057 0.000 2.256 88 E HA 0.173 4.523 4.350 -0.000 0.000 0.198 88 E C 0.341 176.912 176.600 -0.048 0.000 0.908 88 E CA -0.213 56.158 56.400 -0.048 0.000 0.915 88 E CB 0.150 29.825 29.700 -0.043 0.000 0.890 88 E HN 0.171 nan 8.360 nan 0.000 0.484 89 E N 1.204 121.371 120.200 -0.056 0.000 2.331 89 E HA 0.275 4.625 4.350 -0.000 0.000 0.272 89 E C -0.941 175.627 176.600 -0.053 0.000 1.036 89 E CA -0.155 56.215 56.400 -0.049 0.000 0.864 89 E CB 1.118 30.788 29.700 -0.049 0.000 1.035 89 E HN 0.093 nan 8.360 nan 0.000 0.408 90 R N 3.209 123.683 120.500 -0.043 0.000 2.295 90 R HA 0.471 4.811 4.340 -0.000 0.000 0.324 90 R C -0.250 176.030 176.300 -0.033 0.000 0.968 90 R CA -0.777 55.296 56.100 -0.046 0.000 0.837 90 R CB 1.010 31.283 30.300 -0.045 0.000 1.133 90 R HN 0.342 nan 8.270 nan 0.000 0.450 91 R N 1.762 122.246 120.500 -0.026 0.000 2.922 91 R HA 0.471 4.811 4.340 -0.000 0.000 0.256 91 R C -0.428 175.874 176.300 0.003 0.000 1.138 91 R CA -1.347 54.750 56.100 -0.005 0.000 0.995 91 R CB 0.584 30.890 30.300 0.009 0.000 1.226 91 R HN 0.433 nan 8.270 nan 0.000 0.481 92 R N -0.341 120.171 120.500 0.020 0.000 2.679 92 R HA 0.176 4.516 4.340 -0.000 0.000 0.269 92 R C 1.383 177.720 176.300 0.062 0.000 1.076 92 R CA -0.473 55.643 56.100 0.026 0.000 1.160 92 R CB -0.258 30.058 30.300 0.028 0.000 1.054 92 R HN 0.313 nan 8.270 nan 0.000 0.507 93 V N 1.739 121.690 119.914 0.061 0.000 2.469 93 V HA -0.294 3.825 4.120 -0.000 0.000 0.251 93 V C 1.859 178.039 176.094 0.144 0.000 1.064 93 V CA 2.261 64.631 62.300 0.115 0.000 1.066 93 V CB -0.775 31.093 31.823 0.074 0.000 0.667 93 V HN 0.857 nan 8.190 nan 0.000 0.461 94 N N 0.314 119.070 118.700 0.094 0.000 2.120 94 N HA -0.251 4.489 4.740 -0.000 0.000 0.188 94 N C 1.802 177.369 175.510 0.096 0.000 1.024 94 N CA 1.541 54.640 53.050 0.083 0.000 0.852 94 N CB -0.452 38.067 38.487 0.054 0.000 1.003 94 N HN 0.423 nan 8.380 nan 0.000 0.424 95 Q N 0.114 119.974 119.800 0.100 0.000 2.084 95 Q HA 0.009 4.349 4.340 -0.000 0.000 0.202 95 Q C 1.794 177.893 176.000 0.166 0.000 0.978 95 Q CA 1.199 57.067 55.803 0.107 0.000 0.844 95 Q CB -0.547 28.240 28.738 0.081 0.000 0.898 95 Q HN 0.472 nan 8.270 nan 0.000 0.426 96 F N -0.024 119.948 119.950 0.037 0.000 2.171 96 F HA -0.153 4.374 4.527 -0.000 0.000 0.300 96 F C 1.383 177.250 175.800 0.111 0.000 1.090 96 F CA 1.131 59.167 58.000 0.060 0.000 1.293 96 F CB -0.039 38.979 39.000 0.030 0.000 1.013 96 F HN 0.028 nan 8.300 nan 0.000 0.486 97 L N -0.217 121.045 121.223 0.065 0.000 2.027 97 L HA -0.203 4.137 4.340 -0.000 0.000 0.206 97 L C 2.269 179.101 176.870 -0.063 0.000 1.074 97 L CA 1.540 56.352 54.840 -0.046 0.000 0.745 97 L CB -0.966 41.127 42.059 0.057 0.000 0.898 97 L HN 0.085 nan 8.230 nan 0.000 0.433 98 D N -0.553 119.850 120.400 0.004 0.000 2.133 98 D HA -0.263 4.377 4.640 -0.000 0.000 0.195 98 D C 1.960 178.262 176.300 0.004 0.000 0.997 98 D CA 1.651 55.655 54.000 0.006 0.000 0.840 98 D CB -0.104 40.720 40.800 0.040 0.000 0.947 98 D HN 0.305 nan 8.370 nan 0.000 0.452 99 Y N 1.205 121.440 120.300 -0.108 0.000 2.145 99 Y HA -0.186 4.364 4.550 -0.000 0.000 0.286 99 Y C 2.261 178.068 175.900 -0.155 0.000 1.145 99 Y CA 0.952 58.984 58.100 -0.113 0.000 1.148 99 Y CB -0.380 38.014 38.460 -0.111 0.000 0.981 99 Y HN -0.091 nan 8.280 nan 0.000 0.507 100 L N 0.474 121.572 121.223 -0.209 0.000 2.131 100 L HA -0.211 4.128 4.340 -0.000 0.000 0.210 100 L C 2.120 178.911 176.870 -0.132 0.000 1.092 100 L CA 1.713 56.424 54.840 -0.214 0.000 0.759 100 L CB -0.834 40.953 42.059 -0.452 0.000 0.903 100 L HN 0.301 nan 8.230 nan 0.000 0.435 101 Q N -0.514 119.204 119.800 -0.138 0.000 2.050 101 Q HA -0.293 4.047 4.340 -0.000 0.000 0.202 101 Q C 2.168 178.081 176.000 -0.145 0.000 0.980 101 Q CA 2.056 57.783 55.803 -0.125 0.000 0.840 101 Q CB -0.196 28.487 28.738 -0.092 0.000 0.898 101 Q HN 0.674 nan 8.270 nan 0.000 0.424 102 E N 0.107 120.218 120.200 -0.149 0.000 2.085 102 E HA -0.208 4.141 4.350 -0.000 0.000 0.194 102 E C 1.702 178.206 176.600 -0.160 0.000 0.994 102 E CA 0.962 57.262 56.400 -0.167 0.000 0.801 102 E CB -0.119 29.452 29.700 -0.215 0.000 0.743 102 E HN 0.267 nan 8.360 nan 0.000 0.453 103 F N 0.820 120.563 119.950 -0.346 0.000 2.186 103 F HA -0.066 4.461 4.527 -0.000 0.000 0.299 103 F C 1.638 177.276 175.800 -0.270 0.000 1.090 103 F CA 1.155 58.978 58.000 -0.295 0.000 1.307 103 F CB -0.238 38.597 39.000 -0.275 0.000 1.019 103 F HN 0.016 nan 8.300 nan 0.000 0.489 104 L N -0.202 120.714 121.223 -0.511 0.000 2.109 104 L HA -0.017 4.323 4.340 -0.000 0.000 0.207 104 L C 2.816 179.429 176.870 -0.428 0.000 1.086 104 L CA 1.075 55.554 54.840 -0.601 0.000 0.760 104 L CB -1.438 40.389 42.059 -0.385 0.000 0.910 104 L HN 0.294 nan 8.230 nan 0.000 0.437 105 G N -0.126 108.505 108.800 -0.281 0.000 2.491 105 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 105 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 105 G C 1.604 176.381 174.900 -0.204 0.000 1.180 105 G CA 1.117 46.099 45.100 -0.198 0.000 0.774 105 G HN 0.170 nan 8.290 nan 0.000 0.562 106 V N 0.967 120.762 119.914 -0.199 0.000 2.282 106 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 106 V C 2.943 178.858 176.094 -0.299 0.000 1.057 106 V CA 2.388 64.601 62.300 -0.145 0.000 1.032 106 V CB -0.412 31.390 31.823 -0.036 0.000 0.645 106 V HN 0.412 nan 8.190 nan 0.000 0.447 107 M N -0.273 118.925 119.600 -0.670 0.000 2.149 107 M HA -0.200 4.280 4.480 -0.000 0.000 0.261 107 M C 2.067 178.092 176.300 -0.459 0.000 1.064 107 M CA 2.250 56.942 55.300 -1.013 0.000 1.102 107 M CB -0.519 31.375 32.600 -1.176 0.000 1.369 107 M HN 0.466 nan 8.290 nan 0.000 0.408 108 N N -0.731 117.777 118.700 -0.321 0.000 2.333 108 N HA -0.065 4.675 4.740 -0.000 0.000 0.178 108 N C 1.388 176.840 175.510 -0.096 0.000 1.018 108 N CA 1.336 54.276 53.050 -0.183 0.000 0.882 108 N CB 0.177 38.559 38.487 -0.175 0.000 0.984 108 N HN 0.081 nan 8.380 nan 0.000 0.434 109 T N -0.300 114.206 114.554 -0.080 0.000 2.852 109 T HA 0.091 4.441 4.350 -0.000 0.000 0.256 109 T C 1.288 176.005 174.700 0.028 0.000 1.038 109 T CA 0.858 62.943 62.100 -0.025 0.000 1.141 109 T CB 0.032 68.882 68.868 -0.031 0.000 0.869 109 T HN 0.259 nan 8.240 nan 0.000 0.439 110 E N -0.749 119.496 120.200 0.075 0.000 2.079 110 E HA 0.028 4.378 4.350 -0.000 0.000 0.191 110 E C 0.165 176.919 176.600 0.257 0.000 0.961 110 E CA 0.074 56.572 56.400 0.164 0.000 0.823 110 E CB 0.112 29.953 29.700 0.235 0.000 0.789 110 E HN 0.317 nan 8.360 nan 0.000 0.459 111 W N 0.946 122.219 121.300 -0.046 0.000 1.975 111 W HA 0.276 4.935 4.660 -0.000 0.000 0.359 111 W C 1.127 177.618 176.519 -0.047 0.000 1.363 111 W CA -0.420 56.895 57.345 -0.049 0.000 1.376 111 W CB -0.229 29.194 29.460 -0.063 0.000 1.231 111 W HN 0.041 nan 8.180 nan 0.000 0.641 112 I N 0.000 120.669 120.570 0.165 0.000 2.984 112 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 112 I CA 0.000 61.342 61.300 0.070 0.000 1.566 112 I CB 0.000 38.056 38.000 0.093 0.000 1.214 112 I HN 0.000 nan 8.210 nan 0.000 0.494