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 3k9m_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIPGGLSEAK PATPEIQEIV DKVKPQLEEK TNETYGKLEA VQYKTQVVAG DATA SEQUENCE TNYYIKVRAG DNKYMHLKVF KSLPGQNEDL VLTGYQVDKN KDDELTGF 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 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 I N -1.017 119.547 120.570 -0.011 0.000 4.541 2 I HA 0.251 4.421 4.170 -0.001 0.000 0.337 2 I C -1.717 174.395 176.117 -0.008 0.000 1.338 2 I CA -0.565 60.728 61.300 -0.011 0.000 1.244 2 I CB -0.231 37.759 38.000 -0.016 0.000 1.417 2 I HN 0.209 nan 8.210 nan 0.000 0.501 3 P HA -0.155 nan 4.420 nan 0.000 0.168 3 P C 1.079 178.379 177.300 0.000 0.000 0.942 3 P CA 1.617 64.716 63.100 -0.002 0.000 0.921 3 P CB -0.830 30.869 31.700 -0.001 0.000 1.206 4 G N 1.266 110.068 108.800 0.003 0.000 2.168 4 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.263 4 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.263 4 G C 0.585 175.489 174.900 0.006 0.000 0.977 4 G CA 0.309 45.414 45.100 0.009 0.000 0.659 4 G HN 0.971 nan 8.290 nan 0.000 0.533 5 G N -0.641 108.157 108.800 -0.004 0.000 2.528 5 G HA2 0.735 4.694 3.960 -0.001 0.000 0.289 5 G HA3 0.735 4.694 3.960 -0.001 0.000 0.289 5 G C 0.309 175.200 174.900 -0.015 0.000 1.192 5 G CA -0.515 44.576 45.100 -0.016 0.000 0.921 5 G HN 1.097 nan 8.290 nan 0.000 0.512 6 L N 0.345 121.544 121.223 -0.040 0.000 2.334 6 L HA 0.567 4.907 4.340 -0.001 0.000 0.277 6 L C 0.934 177.780 176.870 -0.040 0.000 1.075 6 L CA -0.955 53.866 54.840 -0.031 0.000 0.804 6 L CB 1.256 43.264 42.059 -0.084 0.000 1.174 6 L HN 0.576 nan 8.230 nan 0.000 0.438 7 S N 0.785 116.468 115.700 -0.028 0.000 2.598 7 S HA 0.145 4.615 4.470 -0.001 0.000 0.256 7 S C 0.164 174.730 174.600 -0.057 0.000 1.350 7 S CA -0.707 57.469 58.200 -0.039 0.000 0.984 7 S CB 0.186 63.363 63.200 -0.038 0.000 0.930 7 S HN 0.712 nan 8.310 nan 0.000 0.577 8 E N 0.342 120.508 120.200 -0.057 0.000 2.485 8 E HA 0.259 4.609 4.350 -0.001 0.000 0.266 8 E C 0.303 176.840 176.600 -0.105 0.000 1.090 8 E CA 0.264 56.624 56.400 -0.067 0.000 0.987 8 E CB 0.102 29.768 29.700 -0.057 0.000 0.974 8 E HN 0.791 nan 8.360 nan 0.000 0.455 9 A N 2.217 124.973 122.820 -0.105 0.000 2.340 9 A HA 0.306 4.625 4.320 -0.001 0.000 0.268 9 A C -0.251 177.216 177.584 -0.195 0.000 1.100 9 A CA -0.222 51.726 52.037 -0.149 0.000 0.803 9 A CB 0.476 19.419 19.000 -0.096 0.000 1.043 9 A HN 0.477 nan 8.150 nan 0.000 0.488 10 K N 2.180 122.377 120.400 -0.339 0.000 2.371 10 K HA 0.518 4.837 4.320 -0.001 0.000 0.251 10 K C -2.857 173.644 176.600 -0.165 0.000 0.934 10 K CA -1.852 54.229 56.287 -0.343 0.000 0.798 10 K CB 2.107 34.200 32.500 -0.679 0.000 1.204 10 K HN 0.440 nan 8.250 nan 0.000 0.427 11 P HA 0.003 nan 4.420 nan 0.000 0.272 11 P C -0.689 176.754 177.300 0.238 0.000 1.240 11 P CA -0.387 62.767 63.100 0.091 0.000 0.791 11 P CB 0.450 32.191 31.700 0.068 0.000 0.978 12 A N 1.519 124.460 122.820 0.201 0.000 2.507 12 A HA 0.444 4.763 4.320 -0.001 0.000 0.235 12 A C 0.720 178.373 177.584 0.115 0.000 1.070 12 A CA 0.776 52.920 52.037 0.179 0.000 0.768 12 A CB -0.790 18.266 19.000 0.093 0.000 1.011 12 A HN 0.711 nan 8.150 nan 0.000 0.502 13 T N -1.636 112.929 114.554 0.019 0.000 2.838 13 T HA 0.690 5.040 4.350 -0.001 0.000 0.292 13 T C -2.211 172.443 174.700 -0.077 0.000 1.113 13 T CA -0.975 61.112 62.100 -0.021 0.000 1.008 13 T CB 1.592 70.448 68.868 -0.020 0.000 1.259 13 T HN 0.314 nan 8.240 nan 0.000 0.520 14 P HA -0.123 nan 4.420 nan 0.000 0.215 14 P C 1.311 178.540 177.300 -0.118 0.000 1.157 14 P CA 1.384 64.438 63.100 -0.076 0.000 0.868 14 P CB 0.135 31.803 31.700 -0.054 0.000 0.788 15 E N -0.497 119.618 120.200 -0.141 0.000 2.097 15 E HA -0.179 4.170 4.350 -0.001 0.000 0.196 15 E C 1.988 178.417 176.600 -0.286 0.000 1.000 15 E CA 1.180 57.467 56.400 -0.189 0.000 0.804 15 E CB -0.248 29.343 29.700 -0.180 0.000 0.740 15 E HN 0.008 nan 8.360 nan 0.000 0.454 16 I N 0.711 121.070 120.570 -0.351 0.000 2.193 16 I HA -0.203 3.966 4.170 -0.001 0.000 0.240 16 I C 2.549 178.499 176.117 -0.279 0.000 1.084 16 I CA 1.099 62.131 61.300 -0.447 0.000 1.365 16 I CB -1.580 36.090 38.000 -0.549 0.000 1.064 16 I HN 0.227 nan 8.210 nan 0.000 0.410 17 Q N 1.184 120.871 119.800 -0.189 0.000 2.118 17 Q HA -0.292 4.048 4.340 -0.001 0.000 0.211 17 Q C 2.188 178.113 176.000 -0.124 0.000 0.998 17 Q CA 2.545 58.272 55.803 -0.126 0.000 0.872 17 Q CB -0.358 28.325 28.738 -0.091 0.000 0.925 17 Q HN 0.571 nan 8.270 nan 0.000 0.414 18 E N -0.830 119.289 120.200 -0.135 0.000 2.072 18 E HA -0.171 4.178 4.350 -0.001 0.000 0.191 18 E C 1.950 178.469 176.600 -0.135 0.000 0.985 18 E CA 1.095 57.425 56.400 -0.117 0.000 0.801 18 E CB -0.246 29.387 29.700 -0.112 0.000 0.750 18 E HN 0.480 nan 8.360 nan 0.000 0.452 19 I N 1.014 121.466 120.570 -0.196 0.000 2.087 19 I HA -0.345 3.824 4.170 -0.001 0.000 0.240 19 I C 2.674 178.704 176.117 -0.146 0.000 1.054 19 I CA 1.782 62.953 61.300 -0.214 0.000 1.311 19 I CB -0.631 37.151 38.000 -0.363 0.000 1.024 19 I HN 0.248 nan 8.210 nan 0.000 0.402 20 V N -0.044 119.788 119.914 -0.137 0.000 2.220 20 V HA -0.311 3.809 4.120 -0.001 0.000 0.246 20 V C 1.999 178.055 176.094 -0.064 0.000 1.049 20 V CA 2.386 64.632 62.300 -0.090 0.000 1.003 20 V CB -0.928 30.845 31.823 -0.084 0.000 0.634 20 V HN 0.361 nan 8.190 nan 0.000 0.444 21 D N -0.061 120.302 120.400 -0.062 0.000 2.280 21 D HA -0.206 4.433 4.640 -0.001 0.000 0.206 21 D C 2.089 178.369 176.300 -0.032 0.000 0.988 21 D CA 2.017 55.994 54.000 -0.039 0.000 0.886 21 D CB -0.226 40.549 40.800 -0.041 0.000 0.914 21 D HN 0.658 nan 8.370 nan 0.000 0.473 22 K N 0.212 120.584 120.400 -0.048 0.000 2.262 22 K HA -0.017 4.303 4.320 -0.001 0.000 0.200 22 K C 1.709 178.291 176.600 -0.029 0.000 1.049 22 K CA 0.305 56.567 56.287 -0.041 0.000 0.979 22 K CB 0.540 33.005 32.500 -0.059 0.000 0.773 22 K HN 0.105 nan 8.250 nan 0.000 0.474 23 V N -2.196 117.700 119.914 -0.031 0.000 3.647 23 V HA 0.150 4.270 4.120 -0.001 0.000 0.279 23 V C 1.655 177.751 176.094 0.002 0.000 1.314 23 V CA 0.284 62.575 62.300 -0.014 0.000 1.125 23 V CB 0.057 31.870 31.823 -0.016 0.000 0.907 23 V HN 0.093 nan 8.190 nan 0.000 0.434 24 K N 1.589 121.994 120.400 0.008 0.000 2.113 24 K HA -0.091 4.228 4.320 -0.001 0.000 0.208 24 K C -0.338 176.303 176.600 0.068 0.000 1.047 24 K CA 2.277 58.592 56.287 0.047 0.000 0.928 24 K CB -1.002 31.530 32.500 0.053 0.000 0.716 24 K HN 0.501 nan 8.250 nan 0.000 0.446 25 P HA -0.118 nan 4.420 nan 0.000 0.218 25 P C 0.611 177.922 177.300 0.018 0.000 1.149 25 P CA 1.222 64.338 63.100 0.027 0.000 0.817 25 P CB 0.092 31.798 31.700 0.011 0.000 0.785 26 Q N -1.083 118.724 119.800 0.011 0.000 2.123 26 Q HA -0.096 4.243 4.340 -0.001 0.000 0.199 26 Q C 1.963 177.952 176.000 -0.018 0.000 0.966 26 Q CA 0.836 56.635 55.803 -0.007 0.000 0.845 26 Q CB -0.694 28.039 28.738 -0.008 0.000 0.907 26 Q HN 0.160 nan 8.270 nan 0.000 0.439 27 L N 0.855 122.088 121.223 0.018 0.000 2.156 27 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 27 L C 1.758 178.704 176.870 0.126 0.000 1.095 27 L CA 1.644 56.508 54.840 0.041 0.000 0.770 27 L CB -0.136 41.974 42.059 0.084 0.000 0.914 27 L HN 0.060 nan 8.230 nan 0.000 0.439 28 E N -0.181 120.092 120.200 0.121 0.000 2.017 28 E HA -0.263 4.087 4.350 -0.001 0.000 0.193 28 E C 2.154 178.748 176.600 -0.010 0.000 0.997 28 E CA 1.644 58.065 56.400 0.035 0.000 0.804 28 E CB -0.199 29.503 29.700 0.003 0.000 0.757 28 E HN 0.511 nan 8.360 nan 0.000 0.448 29 E N 0.170 120.360 120.200 -0.016 0.000 2.114 29 E HA -0.319 4.031 4.350 -0.001 0.000 0.199 29 E C 1.812 178.387 176.600 -0.041 0.000 1.008 29 E CA 1.582 57.965 56.400 -0.027 0.000 0.810 29 E CB 0.069 29.754 29.700 -0.025 0.000 0.739 29 E HN -0.015 nan 8.360 nan 0.000 0.456 30 K N -0.626 119.728 120.400 -0.078 0.000 2.007 30 K HA -0.074 4.246 4.320 -0.001 0.000 0.206 30 K C 2.222 178.784 176.600 -0.062 0.000 1.047 30 K CA 1.841 58.052 56.287 -0.127 0.000 0.937 30 K CB -0.294 32.005 32.500 -0.336 0.000 0.718 30 K HN 0.241 nan 8.250 nan 0.000 0.438 31 T N -2.067 112.471 114.554 -0.025 0.000 3.085 31 T HA 0.000 4.350 4.350 -0.001 0.000 0.263 31 T C 0.918 175.634 174.700 0.026 0.000 1.127 31 T CA 0.918 63.066 62.100 0.081 0.000 1.103 31 T CB -0.332 68.658 68.868 0.204 0.000 0.921 31 T HN 0.362 nan 8.240 nan 0.000 0.510 32 N N 0.197 118.888 118.700 -0.015 0.000 2.929 32 N HA -0.192 4.547 4.740 -0.001 0.000 0.234 32 N C 0.018 175.482 175.510 -0.076 0.000 0.908 32 N CA 1.560 54.590 53.050 -0.033 0.000 0.993 32 N CB -0.910 37.569 38.487 -0.012 0.000 1.075 32 N HN 0.716 nan 8.380 nan 0.000 0.603 33 E N -0.792 119.331 120.200 -0.129 0.000 3.218 33 E HA 0.366 4.715 4.350 -0.001 0.000 0.265 33 E C -0.267 176.111 176.600 -0.371 0.000 1.393 33 E CA 0.229 56.473 56.400 -0.260 0.000 1.160 33 E CB 0.569 30.054 29.700 -0.360 0.000 1.272 33 E HN 0.119 nan 8.360 nan 0.000 0.720 34 T N 0.461 114.703 114.554 -0.518 0.000 3.032 34 T HA 0.366 4.716 4.350 -0.001 0.000 0.312 34 T C -1.529 172.886 174.700 -0.474 0.000 1.078 34 T CA -0.641 61.209 62.100 -0.417 0.000 1.028 34 T CB 0.359 69.119 68.868 -0.180 0.000 1.091 34 T HN 0.210 nan 8.240 nan 0.000 0.457 35 Y N 0.820 121.122 120.300 0.004 0.000 2.387 35 Y HA 0.558 5.107 4.550 -0.001 0.000 0.336 35 Y C 1.451 177.348 175.900 -0.005 0.000 1.067 35 Y CA -0.656 57.445 58.100 0.002 0.000 1.114 35 Y CB 1.241 39.704 38.460 0.005 0.000 1.208 35 Y HN 0.794 nan 8.280 nan 0.000 0.458 36 G N 1.725 110.625 108.800 0.166 0.000 2.511 36 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.216 36 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.216 36 G C 0.000 174.945 174.900 0.075 0.000 1.218 36 G CA 0.867 46.017 45.100 0.084 0.000 0.788 36 G HN 0.439 nan 8.290 nan 0.000 0.560 37 K N -1.060 119.381 120.400 0.068 0.000 2.636 37 K HA 0.265 4.584 4.320 -0.001 0.000 0.268 37 K C -1.600 174.984 176.600 -0.027 0.000 0.958 37 K CA -0.543 55.757 56.287 0.023 0.000 0.875 37 K CB 0.722 33.222 32.500 -0.000 0.000 1.382 37 K HN 0.139 nan 8.250 nan 0.000 0.405 38 L N 1.827 123.012 121.223 -0.065 0.000 2.360 38 L HA 0.560 4.899 4.340 -0.001 0.000 0.271 38 L C -0.266 176.545 176.870 -0.098 0.000 1.057 38 L CA -0.739 54.028 54.840 -0.121 0.000 0.803 38 L CB 1.359 43.324 42.059 -0.158 0.000 1.207 38 L HN 0.607 nan 8.230 nan 0.000 0.445 39 E N 1.045 121.173 120.200 -0.119 0.000 2.265 39 E HA 0.528 4.878 4.350 -0.001 0.000 0.262 39 E C -0.935 175.621 176.600 -0.073 0.000 0.889 39 E CA -0.451 55.893 56.400 -0.094 0.000 0.789 39 E CB 1.851 31.490 29.700 -0.102 0.000 1.221 39 E HN 0.641 nan 8.360 nan 0.000 0.414 40 A N 2.835 125.632 122.820 -0.039 0.000 2.511 40 A HA 0.302 4.622 4.320 -0.001 0.000 0.242 40 A C 0.973 178.587 177.584 0.049 0.000 1.069 40 A CA 0.433 52.476 52.037 0.010 0.000 0.763 40 A CB 0.239 19.234 19.000 -0.008 0.000 1.001 40 A HN 0.849 nan 8.150 nan 0.000 0.498 41 V N -1.390 118.590 119.914 0.110 0.000 3.473 41 V HA 0.370 4.489 4.120 -0.001 0.000 0.253 41 V C 0.355 176.532 176.094 0.139 0.000 1.340 41 V CA 0.386 62.770 62.300 0.141 0.000 1.103 41 V CB -0.433 31.540 31.823 0.251 0.000 0.881 41 V HN 0.781 nan 8.190 nan 0.000 0.451 42 Q N 0.025 119.916 119.800 0.153 0.000 2.426 42 Q HA 0.529 4.869 4.340 -0.001 0.000 0.278 42 Q C -2.165 173.964 176.000 0.215 0.000 1.007 42 Q CA -0.538 55.343 55.803 0.130 0.000 0.850 42 Q CB 3.335 32.107 28.738 0.056 0.000 1.427 42 Q HN 0.669 nan 8.270 nan 0.000 0.391 43 Y N -1.205 119.128 120.300 0.054 0.000 2.597 43 Y HA 0.744 5.294 4.550 -0.001 0.000 0.340 43 Y C -1.574 174.393 175.900 0.111 0.000 1.097 43 Y CA -1.000 57.156 58.100 0.094 0.000 1.037 43 Y CB 1.716 40.245 38.460 0.116 0.000 1.305 43 Y HN 0.351 nan 8.280 nan 0.000 0.463 44 K N 1.277 121.751 120.400 0.124 0.000 2.385 44 K HA 0.695 5.015 4.320 -0.001 0.000 0.248 44 K C -1.088 175.656 176.600 0.241 0.000 0.955 44 K CA -0.922 55.395 56.287 0.050 0.000 0.816 44 K CB 2.476 35.004 32.500 0.047 0.000 1.250 44 K HN 0.917 nan 8.250 nan 0.000 0.434 45 T N -1.656 112.963 114.554 0.109 0.000 2.916 45 T HA 0.431 4.781 4.350 -0.001 0.000 0.292 45 T C -0.974 173.737 174.700 0.017 0.000 1.055 45 T CA -0.867 61.244 62.100 0.018 0.000 1.009 45 T CB 1.910 70.714 68.868 -0.106 0.000 1.118 45 T HN 0.506 nan 8.240 nan 0.000 0.497 46 Q N 1.311 121.090 119.800 -0.034 0.000 2.289 46 Q HA 0.523 4.863 4.340 -0.001 0.000 0.270 46 Q C -1.775 174.205 176.000 -0.034 0.000 1.038 46 Q CA -0.821 54.993 55.803 0.018 0.000 0.812 46 Q CB 2.533 31.362 28.738 0.152 0.000 1.300 46 Q HN 0.701 nan 8.270 nan 0.000 0.427 47 V N 4.828 124.732 119.914 -0.018 0.000 2.455 47 V HA 0.318 4.438 4.120 -0.001 0.000 0.273 47 V C 0.540 176.642 176.094 0.014 0.000 1.045 47 V CA 0.018 62.308 62.300 -0.016 0.000 0.976 47 V CB 0.517 32.333 31.823 -0.010 0.000 0.993 47 V HN 0.625 nan 8.190 nan 0.000 0.475 48 V N 2.643 122.576 119.914 0.033 0.000 3.856 48 V HA 0.832 4.952 4.120 -0.001 0.000 0.302 48 V C 0.642 176.782 176.094 0.077 0.000 1.389 48 V CA -0.551 61.786 62.300 0.061 0.000 0.964 48 V CB 1.311 33.188 31.823 0.090 0.000 1.227 48 V HN 0.725 nan 8.190 nan 0.000 0.474 49 A N 0.427 123.307 122.820 0.101 0.000 3.046 49 A HA 0.704 5.023 4.320 -0.001 0.000 0.259 49 A C 0.919 178.633 177.584 0.216 0.000 1.843 49 A CA 0.829 52.933 52.037 0.112 0.000 1.451 49 A CB -1.787 17.258 19.000 0.075 0.000 1.025 49 A HN 2.624 nan 8.150 nan 0.000 0.625 50 G N -0.579 108.308 108.800 0.145 0.000 2.331 50 G HA2 0.228 4.188 3.960 -0.001 0.000 0.479 50 G HA3 0.228 4.188 3.960 -0.001 0.000 0.479 50 G C -0.545 174.347 174.900 -0.014 0.000 1.262 50 G CA -0.394 44.750 45.100 0.073 0.000 1.029 50 G HN 0.794 nan 8.290 nan 0.000 0.487 51 T N 1.576 116.008 114.554 -0.203 0.000 2.829 51 T HA 0.607 4.957 4.350 -0.001 0.000 0.280 51 T C -0.144 174.396 174.700 -0.267 0.000 0.999 51 T CA -0.797 61.154 62.100 -0.248 0.000 0.983 51 T CB 1.383 70.011 68.868 -0.401 0.000 0.968 51 T HN 0.562 nan 8.240 nan 0.000 0.446 52 N N 1.734 120.327 118.700 -0.179 0.000 2.499 52 N HA 0.283 5.023 4.740 -0.001 0.000 0.281 52 N C -1.196 174.060 175.510 -0.424 0.000 1.098 52 N CA -0.159 52.761 53.050 -0.217 0.000 0.979 52 N CB 0.701 39.084 38.487 -0.173 0.000 1.121 52 N HN 0.519 nan 8.380 nan 0.000 0.466 53 Y N 1.411 121.548 120.300 -0.272 0.000 2.330 53 Y HA 0.255 4.805 4.550 -0.000 0.000 0.336 53 Y C -0.373 175.309 175.900 -0.363 0.000 1.036 53 Y CA -0.475 57.514 58.100 -0.186 0.000 1.125 53 Y CB 0.882 39.270 38.460 -0.120 0.000 1.194 53 Y HN 0.411 nan 8.280 nan 0.000 0.469 54 Y N 4.521 124.954 120.300 0.221 0.000 2.944 54 Y HA 0.341 4.890 4.550 -0.001 0.000 0.335 54 Y C -0.480 175.530 175.900 0.183 0.000 1.075 54 Y CA -0.809 57.377 58.100 0.144 0.000 1.240 54 Y CB 0.176 38.674 38.460 0.063 0.000 1.167 54 Y HN 0.302 nan 8.280 nan 0.000 0.555 55 I N 2.345 123.066 120.570 0.252 0.000 2.396 55 I HA 0.198 4.367 4.170 -0.001 0.000 0.292 55 I C 0.166 176.350 176.117 0.113 0.000 0.999 55 I CA -0.922 60.491 61.300 0.188 0.000 1.310 55 I CB 1.443 39.498 38.000 0.092 0.000 1.404 55 I HN 0.425 nan 8.210 nan 0.000 0.496 56 K N 6.618 127.048 120.400 0.051 0.000 2.263 56 K HA 0.428 4.748 4.320 -0.001 0.000 0.282 56 K C -0.651 176.004 176.600 0.091 0.000 1.089 56 K CA -0.434 55.842 56.287 -0.018 0.000 0.907 56 K CB 0.747 33.204 32.500 -0.072 0.000 1.148 56 K HN 0.587 nan 8.250 nan 0.000 0.470 57 V N 2.281 122.246 119.914 0.085 0.000 2.481 57 V HA 0.496 4.616 4.120 -0.001 0.000 0.286 57 V C -0.302 175.727 176.094 -0.109 0.000 1.042 57 V CA -0.919 61.376 62.300 -0.007 0.000 0.928 57 V CB 1.085 32.880 31.823 -0.046 0.000 0.986 57 V HN 0.827 nan 8.190 nan 0.000 0.462 58 R N 4.020 124.318 120.500 -0.336 0.000 2.522 58 R HA 0.801 5.140 4.340 -0.001 0.000 0.290 58 R C 0.150 176.207 176.300 -0.405 0.000 1.216 58 R CA 0.078 55.717 56.100 -0.768 0.000 1.250 58 R CB 0.714 30.200 30.300 -1.358 0.000 1.143 58 R HN 0.966 nan 8.270 nan 0.000 0.553 59 A N 2.432 125.097 122.820 -0.257 0.000 2.645 59 A HA 0.566 4.885 4.320 -0.001 0.000 0.245 59 A C 0.572 178.107 177.584 -0.082 0.000 1.758 59 A CA -0.142 51.810 52.037 -0.142 0.000 0.850 59 A CB -0.606 18.316 19.000 -0.132 0.000 1.656 59 A HN 0.729 nan 8.150 nan 0.000 0.641 60 G N -0.990 107.816 108.800 0.010 0.000 2.441 60 G HA2 0.453 4.413 3.960 -0.001 0.000 0.243 60 G HA3 0.453 4.413 3.960 -0.001 0.000 0.243 60 G C -0.517 174.405 174.900 0.035 0.000 1.281 60 G CA 0.754 45.871 45.100 0.030 0.000 0.854 60 G HN 0.844 nan 8.290 nan 0.000 0.560 61 D N 0.074 120.494 120.400 0.034 0.000 4.808 61 D HA -0.234 4.405 4.640 -0.001 0.000 0.304 61 D C 1.298 177.642 176.300 0.075 0.000 2.360 61 D CA 0.519 54.548 54.000 0.049 0.000 1.222 61 D CB -0.306 40.524 40.800 0.050 0.000 1.085 61 D HN 0.437 nan 8.370 nan 0.000 1.266 62 N N 0.582 119.330 118.700 0.080 0.000 2.171 62 N HA -0.225 4.514 4.740 -0.001 0.000 0.200 62 N C 0.210 175.824 175.510 0.174 0.000 0.991 62 N CA 2.165 55.277 53.050 0.102 0.000 0.906 62 N CB 0.017 38.547 38.487 0.070 0.000 1.060 62 N HN 0.346 nan 8.380 nan 0.000 0.510 63 K N -1.901 118.612 120.400 0.189 0.000 2.444 63 K HA 0.350 4.669 4.320 -0.001 0.000 0.252 63 K C -0.926 175.904 176.600 0.384 0.000 0.993 63 K CA -0.622 55.833 56.287 0.280 0.000 0.847 63 K CB 1.709 34.290 32.500 0.135 0.000 1.340 63 K HN -0.026 nan 8.250 nan 0.000 0.446 64 Y N 0.560 120.893 120.300 0.056 0.000 2.488 64 Y HA 0.440 4.990 4.550 -0.000 0.000 0.325 64 Y C 0.535 176.500 175.900 0.107 0.000 1.204 64 Y CA -1.287 56.862 58.100 0.082 0.000 1.229 64 Y CB 1.487 40.014 38.460 0.111 0.000 1.274 64 Y HN 0.150 nan 8.280 nan 0.000 0.493 65 M N 0.540 120.295 119.600 0.259 0.000 2.706 65 M HA 0.334 4.814 4.480 -0.001 0.000 0.304 65 M C -1.485 175.087 176.300 0.453 0.000 1.217 65 M CA -0.756 54.687 55.300 0.239 0.000 0.922 65 M CB 1.378 34.036 32.600 0.097 0.000 1.637 65 M HN 0.595 nan 8.290 nan 0.000 0.492 66 H N 1.433 120.582 119.070 0.131 0.000 2.970 66 H HA 0.514 5.069 4.556 -0.001 0.000 0.315 66 H C -1.215 174.301 175.328 0.314 0.000 0.992 66 H CA -0.320 55.862 56.048 0.223 0.000 1.363 66 H CB 0.754 30.653 29.762 0.228 0.000 1.532 66 H HN 0.402 nan 8.280 nan 0.000 0.514 67 L N 2.211 123.652 121.223 0.363 0.000 2.334 67 L HA 0.490 4.829 4.340 -0.001 0.000 0.275 67 L C 0.300 177.335 176.870 0.274 0.000 1.036 67 L CA -0.801 54.234 54.840 0.325 0.000 0.807 67 L CB 1.560 43.724 42.059 0.175 0.000 1.231 67 L HN 0.371 nan 8.230 nan 0.000 0.438 68 K N 2.452 122.968 120.400 0.194 0.000 2.507 68 K HA 0.523 4.843 4.320 -0.001 0.000 0.253 68 K C -1.789 174.762 176.600 -0.082 0.000 0.969 68 K CA -0.417 55.770 56.287 -0.167 0.000 0.908 68 K CB 1.578 33.843 32.500 -0.391 0.000 1.127 68 K HN 0.390 nan 8.250 nan 0.000 0.437 69 V N 6.203 126.070 119.914 -0.079 0.000 2.378 69 V HA 0.290 4.409 4.120 -0.001 0.000 0.288 69 V C -0.574 175.560 176.094 0.066 0.000 1.016 69 V CA -0.891 61.423 62.300 0.023 0.000 0.840 69 V CB 0.849 32.682 31.823 0.016 0.000 0.994 69 V HN 0.682 nan 8.190 nan 0.000 0.431 70 F N 5.955 125.881 119.950 -0.041 0.000 2.456 70 F HA 0.502 5.029 4.527 -0.000 0.000 0.358 70 F C 0.227 176.048 175.800 0.035 0.000 1.095 70 F CA -0.159 57.824 58.000 -0.028 0.000 1.216 70 F CB 0.587 39.561 39.000 -0.044 0.000 1.125 70 F HN 0.468 nan 8.300 nan 0.000 0.549 71 K N 4.909 124.819 120.400 -0.817 0.000 2.182 71 K HA 0.411 4.731 4.320 -0.001 0.000 0.262 71 K C -0.478 175.474 176.600 -1.081 0.000 0.957 71 K CA -0.698 55.212 56.287 -0.629 0.000 0.842 71 K CB 1.607 34.057 32.500 -0.082 0.000 1.099 71 K HN 0.710 nan 8.250 nan 0.000 0.438 72 S N 3.086 118.424 115.700 -0.604 0.000 2.603 72 S HA 0.252 4.722 4.470 -0.001 0.000 0.268 72 S C -0.414 174.076 174.600 -0.185 0.000 1.317 72 S CA -0.747 57.251 58.200 -0.337 0.000 1.012 72 S CB 0.337 63.499 63.200 -0.063 0.000 0.926 72 S HN 0.524 nan 8.310 nan 0.000 0.539 73 L N 4.647 125.830 121.223 -0.068 0.000 2.417 73 L HA 0.439 4.779 4.340 -0.001 0.000 0.268 73 L C -1.876 174.983 176.870 -0.019 0.000 1.158 73 L CA -1.386 53.435 54.840 -0.032 0.000 0.819 73 L CB 0.127 42.197 42.059 0.017 0.000 1.112 73 L HN 0.511 nan 8.230 nan 0.000 0.458 74 P HA 0.053 nan 4.420 nan 0.000 0.282 74 P C -0.270 177.028 177.300 -0.002 0.000 1.294 74 P CA 0.730 63.823 63.100 -0.011 0.000 0.852 74 P CB 0.118 31.813 31.700 -0.008 0.000 1.287 75 G N -1.126 107.674 108.800 -0.001 0.000 2.350 75 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.298 75 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.298 75 G C 0.024 174.924 174.900 0.001 0.000 1.037 75 G CA 0.088 45.189 45.100 0.001 0.000 1.074 75 G HN 0.602 nan 8.290 nan 0.000 0.511 76 Q N 0.212 120.010 119.800 -0.004 0.000 3.186 76 Q HA 0.015 4.355 4.340 -0.001 0.000 0.346 76 Q C 1.230 177.228 176.000 -0.004 0.000 1.137 76 Q CA 1.241 57.039 55.803 -0.008 0.000 1.199 76 Q CB -0.084 28.647 28.738 -0.011 0.000 0.986 76 Q HN 0.755 nan 8.270 nan 0.000 0.426 77 N N 2.046 120.746 118.700 -0.001 0.000 2.389 77 N HA 0.024 4.764 4.740 -0.001 0.000 0.260 77 N C -0.688 174.824 175.510 0.003 0.000 1.191 77 N CA -0.314 52.741 53.050 0.007 0.000 0.885 77 N CB 0.295 38.794 38.487 0.021 0.000 1.162 77 N HN 0.571 nan 8.380 nan 0.000 0.512 78 E N 1.126 121.318 120.200 -0.013 0.000 2.918 78 E HA -0.169 4.180 4.350 -0.001 0.000 0.232 78 E C -0.989 175.598 176.600 -0.021 0.000 1.073 78 E CA 0.484 56.866 56.400 -0.030 0.000 0.949 78 E CB -0.065 29.613 29.700 -0.037 0.000 0.937 78 E HN 0.172 nan 8.360 nan 0.000 0.536 79 D N 5.713 126.099 120.400 -0.023 0.000 2.454 79 D HA 0.143 4.782 4.640 -0.001 0.000 0.247 79 D C -0.985 175.311 176.300 -0.006 0.000 1.129 79 D CA -0.646 53.364 54.000 0.017 0.000 0.877 79 D CB 0.707 41.563 40.800 0.094 0.000 1.082 79 D HN 0.337 nan 8.370 nan 0.000 0.537 80 L N 4.762 125.978 121.223 -0.012 0.000 2.358 80 L HA 0.274 4.614 4.340 -0.001 0.000 0.274 80 L C 0.066 176.959 176.870 0.039 0.000 1.136 80 L CA -0.545 54.283 54.840 -0.019 0.000 0.970 80 L CB 0.247 42.273 42.059 -0.055 0.000 1.314 80 L HN 0.123 nan 8.230 nan 0.000 0.427 81 V N 3.461 123.448 119.914 0.121 0.000 2.498 81 V HA 0.246 4.366 4.120 -0.001 0.000 0.279 81 V C 0.376 176.534 176.094 0.106 0.000 1.048 81 V CA -0.850 61.528 62.300 0.129 0.000 0.967 81 V CB 1.912 33.848 31.823 0.188 0.000 0.988 81 V HN 0.498 nan 8.190 nan 0.000 0.473 82 L N 4.937 126.196 121.223 0.061 0.000 2.319 82 L HA 0.462 4.802 4.340 -0.001 0.000 0.280 82 L C 1.074 177.983 176.870 0.064 0.000 1.099 82 L CA 1.169 56.041 54.840 0.055 0.000 0.828 82 L CB 1.396 43.472 42.059 0.028 0.000 1.150 82 L HN 0.896 nan 8.230 nan 0.000 0.442 83 T N 0.439 115.044 114.554 0.085 0.000 2.975 83 T HA 0.463 4.812 4.350 -0.001 0.000 0.261 83 T C 0.664 175.467 174.700 0.173 0.000 0.984 83 T CA 0.308 62.462 62.100 0.090 0.000 0.911 83 T CB 0.140 69.041 68.868 0.055 0.000 1.127 83 T HN 0.673 nan 8.240 nan 0.000 0.514 84 G N 0.770 109.728 108.800 0.264 0.000 3.267 84 G HA2 0.531 4.491 3.960 -0.001 0.000 0.200 84 G HA3 0.531 4.491 3.960 -0.001 0.000 0.200 84 G C -0.361 174.935 174.900 0.659 0.000 1.603 84 G CA -0.311 45.127 45.100 0.563 0.000 0.753 84 G HN 1.302 nan 8.290 nan 0.000 0.755 85 Y N -0.745 119.796 120.300 0.401 0.000 2.683 85 Y HA -0.116 4.433 4.550 -0.001 0.000 0.023 85 Y C -1.471 174.437 175.900 0.014 0.000 1.936 85 Y CA -0.245 57.968 58.100 0.188 0.000 1.300 85 Y CB -1.317 37.220 38.460 0.128 0.000 1.964 85 Y HN 0.460 nan 8.280 nan 0.000 0.274 86 Q N 6.069 125.752 119.800 -0.196 0.000 2.932 86 Q HA 0.479 4.819 4.340 -0.001 0.000 0.248 86 Q C -0.356 175.469 176.000 -0.291 0.000 0.982 86 Q CA -0.769 54.785 55.803 -0.414 0.000 0.730 86 Q CB 2.015 30.427 28.738 -0.544 0.000 1.249 86 Q HN 0.546 nan 8.270 nan 0.000 0.476 87 V N 1.333 121.038 119.914 -0.349 0.000 3.178 87 V HA -0.096 4.023 4.120 -0.001 0.000 0.306 87 V C 0.622 176.629 176.094 -0.145 0.000 1.107 87 V CA 0.307 62.504 62.300 -0.172 0.000 1.195 87 V CB 0.255 31.991 31.823 -0.146 0.000 0.993 87 V HN 0.779 nan 8.190 nan 0.000 0.493 88 D N 1.666 122.028 120.400 -0.063 0.000 3.437 88 D HA -0.130 4.510 4.640 -0.001 0.000 0.243 88 D C -0.255 175.992 176.300 -0.089 0.000 1.104 88 D CA 0.902 54.871 54.000 -0.052 0.000 1.009 88 D CB -0.329 40.438 40.800 -0.056 0.000 0.937 88 D HN 0.699 nan 8.370 nan 0.000 0.417 89 K N 1.272 121.634 120.400 -0.063 0.000 2.535 89 K HA 0.217 4.537 4.320 -0.001 0.000 0.250 89 K C -0.057 176.532 176.600 -0.018 0.000 0.948 89 K CA -0.859 55.367 56.287 -0.102 0.000 0.796 89 K CB 1.929 34.253 32.500 -0.293 0.000 1.216 89 K HN 0.203 nan 8.250 nan 0.000 0.432 90 N N 1.828 120.508 118.700 -0.034 0.000 2.189 90 N HA -0.178 4.561 4.740 -0.001 0.000 0.243 90 N C 0.602 176.069 175.510 -0.071 0.000 1.235 90 N CA 0.935 53.965 53.050 -0.032 0.000 0.843 90 N CB 0.669 39.130 38.487 -0.043 0.000 1.089 90 N HN 0.460 nan 8.380 nan 0.000 0.454 91 K N 0.501 120.811 120.400 -0.150 0.000 2.218 91 K HA -0.180 4.140 4.320 -0.001 0.000 0.205 91 K C 0.098 176.413 176.600 -0.476 0.000 1.046 91 K CA 1.738 57.734 56.287 -0.484 0.000 0.933 91 K CB -0.036 32.219 32.500 -0.408 0.000 0.728 91 K HN 0.590 nan 8.250 nan 0.000 0.454 92 D N 0.659 120.936 120.400 -0.205 0.000 2.785 92 D HA 0.021 4.661 4.640 -0.001 0.000 0.324 92 D C -1.658 174.616 176.300 -0.044 0.000 1.523 92 D CA -0.410 53.510 54.000 -0.134 0.000 0.789 92 D CB 0.283 41.008 40.800 -0.127 0.000 1.171 92 D HN 0.162 nan 8.370 nan 0.000 0.447 93 D N 0.325 120.726 120.400 0.002 0.000 2.308 93 D HA 0.144 4.783 4.640 -0.001 0.000 0.251 93 D C 0.372 176.743 176.300 0.118 0.000 1.127 93 D CA -0.557 53.464 54.000 0.036 0.000 0.876 93 D CB 0.629 41.433 40.800 0.007 0.000 1.176 93 D HN 0.226 nan 8.370 nan 0.000 0.446 94 E N 1.563 121.807 120.200 0.072 0.000 2.492 94 E HA -0.060 4.289 4.350 -0.001 0.000 0.266 94 E C -0.202 176.481 176.600 0.139 0.000 1.047 94 E CA -0.279 56.162 56.400 0.069 0.000 0.968 94 E CB 0.443 30.159 29.700 0.026 0.000 0.960 94 E HN 0.466 nan 8.360 nan 0.000 0.452 95 L N 2.592 123.858 121.223 0.071 0.000 2.418 95 L HA 0.100 4.440 4.340 -0.001 0.000 0.274 95 L C 0.681 177.576 176.870 0.042 0.000 1.135 95 L CA 0.216 55.103 54.840 0.079 0.000 0.870 95 L CB 0.180 42.245 42.059 0.011 0.000 1.154 95 L HN 0.708 nan 8.230 nan 0.000 0.462 96 T N 0.156 114.775 114.554 0.108 0.000 2.926 96 T HA 0.694 5.043 4.350 -0.001 0.000 0.289 96 T C 0.224 174.879 174.700 -0.075 0.000 1.054 96 T CA -0.569 61.537 62.100 0.011 0.000 1.015 96 T CB 1.764 70.675 68.868 0.072 0.000 1.167 96 T HN 0.521 nan 8.240 nan 0.000 0.526 97 G N 0.124 108.828 108.800 -0.161 0.000 2.572 97 G HA2 0.646 4.606 3.960 -0.001 0.000 0.261 97 G HA3 0.646 4.606 3.960 -0.001 0.000 0.261 97 G C -0.828 174.202 174.900 0.217 0.000 1.197 97 G CA -0.698 44.247 45.100 -0.258 0.000 0.870 97 G HN 1.201 nan 8.290 nan 0.000 0.548 98 F N 0.000 120.020 119.950 0.117 0.000 2.286 98 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 98 F CA 0.000 58.089 58.000 0.149 0.000 1.383 98 F CB 0.000 39.082 39.000 0.136 0.000 1.145 98 F HN 0.000 nan 8.300 nan 0.000 0.574