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 1iib_1_B DATA FIRST_RESID 3 DATA SEQUENCE KKHIYLFSSA GMSTSLLVSK MRAQAEKYEV PVIIEAFPET LAGEKGQNAD DATA SEQUENCE VVLLGPQIAY MLPEIQRLLP NKPVEVIDSL LYGKVDGLGV LKAAVAAIKK DATA SEQUENCE AAA 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.531 176.600 -0.116 0.000 0.988 3 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 3 K CB 0.000 32.423 32.500 -0.129 0.000 1.064 4 K N 2.098 122.439 120.400 -0.097 0.000 2.185 4 K HA 0.285 4.606 4.320 0.001 0.000 0.271 4 K C -0.267 176.229 176.600 -0.173 0.000 1.013 4 K CA -0.258 55.994 56.287 -0.058 0.000 0.943 4 K CB 0.425 32.912 32.500 -0.022 0.000 0.998 4 K HN 0.506 nan 8.250 nan 0.000 0.468 5 H N 2.528 121.536 119.070 -0.102 0.000 2.519 5 H HA 0.352 4.909 4.556 0.000 0.000 0.316 5 H C -0.176 175.002 175.328 -0.250 0.000 1.065 5 H CA -0.506 55.429 56.048 -0.188 0.000 1.264 5 H CB 0.977 30.504 29.762 -0.393 0.000 1.413 5 H HN 0.294 nan 8.280 nan 0.000 0.465 6 I N 4.752 125.318 120.570 -0.006 0.000 2.354 6 I HA 0.106 4.277 4.170 0.001 0.000 0.286 6 I C -0.906 175.370 176.117 0.266 0.000 1.007 6 I CA -0.638 60.695 61.300 0.055 0.000 1.167 6 I CB 0.629 38.662 38.000 0.056 0.000 1.320 6 I HN 0.371 nan 8.210 nan 0.000 0.458 7 Y N 6.451 126.815 120.300 0.107 0.000 2.335 7 Y HA 0.546 5.096 4.550 0.000 0.000 0.338 7 Y C -0.319 175.499 175.900 -0.135 0.000 0.977 7 Y CA -1.512 56.595 58.100 0.011 0.000 1.114 7 Y CB 1.508 40.054 38.460 0.144 0.000 1.182 7 Y HN 0.311 nan 8.280 nan 0.000 0.463 8 L N 4.396 125.531 121.223 -0.146 0.000 2.317 8 L HA 0.555 4.896 4.340 0.001 0.000 0.281 8 L C -0.955 175.686 176.870 -0.382 0.000 1.024 8 L CA -0.342 54.426 54.840 -0.120 0.000 0.810 8 L CB 0.782 42.822 42.059 -0.031 0.000 1.240 8 L HN 0.308 nan 8.230 nan 0.000 0.427 9 F N 1.130 121.173 119.950 0.156 0.000 2.529 9 F HA 0.763 5.291 4.527 0.000 0.000 0.320 9 F C 0.252 176.095 175.800 0.072 0.000 1.118 9 F CA -0.466 57.613 58.000 0.131 0.000 0.915 9 F CB 2.320 41.384 39.000 0.108 0.000 1.161 9 F HN 0.412 nan 8.300 nan 0.000 0.445 10 S N -0.007 115.823 115.700 0.217 0.000 2.587 10 S HA 0.375 4.846 4.470 0.001 0.000 0.269 10 S C 0.102 174.768 174.600 0.110 0.000 1.154 10 S CA -0.101 58.174 58.200 0.125 0.000 0.824 10 S CB 1.138 64.402 63.200 0.106 0.000 1.118 10 S HN 0.673 nan 8.310 nan 0.000 0.462 11 S N 1.069 116.816 115.700 0.078 0.000 2.575 11 S HA 0.415 4.886 4.470 0.001 0.000 0.215 11 S C 0.589 175.234 174.600 0.074 0.000 0.966 11 S CA 0.287 58.533 58.200 0.077 0.000 0.911 11 S CB 0.080 63.325 63.200 0.075 0.000 0.780 11 S HN 1.168 nan 8.310 nan 0.000 0.514 12 A N 1.334 124.204 122.820 0.083 0.000 2.540 12 A HA 0.736 5.056 4.320 0.001 0.000 0.340 12 A C 1.283 178.926 177.584 0.098 0.000 1.424 12 A CA -0.311 51.784 52.037 0.095 0.000 0.940 12 A CB -0.045 19.032 19.000 0.129 0.000 1.149 12 A HN 0.344 nan 8.150 nan 0.000 0.505 13 G N 1.665 110.503 108.800 0.064 0.000 2.433 13 G HA2 -0.166 3.794 3.960 0.001 0.000 0.216 13 G HA3 -0.166 3.794 3.960 0.001 0.000 0.216 13 G C 1.405 176.316 174.900 0.019 0.000 1.186 13 G CA 1.097 46.219 45.100 0.037 0.000 0.779 13 G HN 0.552 nan 8.290 nan 0.000 0.543 14 M N 1.879 121.490 119.600 0.019 0.000 2.086 14 M HA -0.086 4.395 4.480 0.001 0.000 0.261 14 M C 3.049 179.341 176.300 -0.013 0.000 1.067 14 M CA 1.845 57.144 55.300 -0.002 0.000 1.116 14 M CB -1.249 31.352 32.600 0.002 0.000 1.348 14 M HN 0.442 nan 8.290 nan 0.000 0.407 15 S N -0.772 114.936 115.700 0.015 0.000 2.382 15 S HA -0.110 4.360 4.470 0.001 0.000 0.228 15 S C 1.871 176.406 174.600 -0.109 0.000 1.027 15 S CA 1.824 60.001 58.200 -0.037 0.000 0.991 15 S CB -1.040 62.192 63.200 0.053 0.000 0.823 15 S HN 0.444 nan 8.310 nan 0.000 0.469 16 T N 2.126 116.698 114.554 0.030 0.000 2.821 16 T HA 0.022 4.373 4.350 0.001 0.000 0.267 16 T C 2.105 176.767 174.700 -0.064 0.000 1.046 16 T CA 1.477 63.595 62.100 0.029 0.000 1.139 16 T CB -0.519 68.420 68.868 0.118 0.000 0.871 16 T HN 0.490 nan 8.240 nan 0.000 0.454 17 S N 1.198 116.857 115.700 -0.068 0.000 2.383 17 S HA 0.020 4.490 4.470 0.001 0.000 0.227 17 S C 1.894 176.438 174.600 -0.095 0.000 1.026 17 S CA 0.421 58.566 58.200 -0.092 0.000 0.981 17 S CB -0.382 62.769 63.200 -0.081 0.000 0.818 17 S HN 0.238 nan 8.310 nan 0.000 0.472 18 L N 1.638 122.803 121.223 -0.097 0.000 2.017 18 L HA -0.006 4.335 4.340 0.001 0.000 0.208 18 L C 2.056 178.854 176.870 -0.120 0.000 1.073 18 L CA 1.458 56.237 54.840 -0.101 0.000 0.745 18 L CB -0.762 41.234 42.059 -0.106 0.000 0.894 18 L HN 0.269 nan 8.230 nan 0.000 0.432 19 L N -1.243 119.881 121.223 -0.166 0.000 2.012 19 L HA -0.166 4.174 4.340 0.001 0.000 0.210 19 L C 2.403 179.211 176.870 -0.102 0.000 1.073 19 L CA 1.788 56.529 54.840 -0.166 0.000 0.748 19 L CB -0.689 41.219 42.059 -0.252 0.000 0.891 19 L HN 0.111 nan 8.230 nan 0.000 0.431 20 V N -0.305 119.552 119.914 -0.095 0.000 2.392 20 V HA -0.289 3.831 4.120 0.001 0.000 0.249 20 V C 2.808 178.859 176.094 -0.072 0.000 1.059 20 V CA 1.805 64.057 62.300 -0.080 0.000 1.051 20 V CB -0.906 30.853 31.823 -0.107 0.000 0.658 20 V HN 0.785 nan 8.190 nan 0.000 0.455 21 S N -0.490 115.165 115.700 -0.076 0.000 2.383 21 S HA -0.194 4.277 4.470 0.001 0.000 0.227 21 S C 2.007 176.572 174.600 -0.057 0.000 1.026 21 S CA 0.960 59.121 58.200 -0.065 0.000 0.981 21 S CB -0.282 62.880 63.200 -0.064 0.000 0.818 21 S HN 0.452 nan 8.310 nan 0.000 0.472 22 K N 1.173 121.537 120.400 -0.060 0.000 2.103 22 K HA 0.180 4.501 4.320 0.001 0.000 0.204 22 K C 2.180 178.759 176.600 -0.036 0.000 1.052 22 K CA 1.249 57.506 56.287 -0.050 0.000 0.945 22 K CB -0.631 31.835 32.500 -0.055 0.000 0.722 22 K HN 0.504 nan 8.250 nan 0.000 0.443 23 M N 0.081 119.661 119.600 -0.034 0.000 2.117 23 M HA -0.120 4.361 4.480 0.001 0.000 0.262 23 M C 2.186 178.477 176.300 -0.015 0.000 1.065 23 M CA 1.508 56.800 55.300 -0.014 0.000 1.114 23 M CB -0.228 32.365 32.600 -0.011 0.000 1.361 23 M HN 0.037 nan 8.290 nan 0.000 0.408 24 R N 0.103 120.585 120.500 -0.030 0.000 2.096 24 R HA -0.079 4.262 4.340 0.001 0.000 0.235 24 R C 2.352 178.628 176.300 -0.040 0.000 1.127 24 R CA 1.424 57.505 56.100 -0.033 0.000 0.968 24 R CB -0.497 29.778 30.300 -0.041 0.000 0.861 24 R HN 0.382 nan 8.270 nan 0.000 0.440 25 A N 0.873 123.665 122.820 -0.047 0.000 1.902 25 A HA -0.176 4.145 4.320 0.001 0.000 0.217 25 A C 2.018 179.551 177.584 -0.086 0.000 1.181 25 A CA 1.087 53.086 52.037 -0.065 0.000 0.623 25 A CB -0.230 18.733 19.000 -0.061 0.000 0.818 25 A HN 0.182 nan 8.150 nan 0.000 0.443 26 Q N -0.464 119.304 119.800 -0.053 0.000 2.079 26 Q HA -0.086 4.255 4.340 0.001 0.000 0.200 26 Q C 2.412 178.405 176.000 -0.011 0.000 0.974 26 Q CA 1.596 57.377 55.803 -0.036 0.000 0.840 26 Q CB -0.797 27.986 28.738 0.074 0.000 0.898 26 Q HN 0.650 nan 8.270 nan 0.000 0.430 27 A N 0.825 123.653 122.820 0.013 0.000 1.972 27 A HA -0.206 4.114 4.320 0.001 0.000 0.219 27 A C 2.053 179.632 177.584 -0.009 0.000 1.169 27 A CA 1.781 53.835 52.037 0.029 0.000 0.635 27 A CB -0.297 18.710 19.000 0.011 0.000 0.810 27 A HN 0.276 nan 8.150 nan 0.000 0.446 28 E N 0.080 120.247 120.200 -0.055 0.000 2.076 28 E HA -0.107 4.243 4.350 0.001 0.000 0.190 28 E C 1.977 178.508 176.600 -0.116 0.000 0.979 28 E CA 1.448 57.807 56.400 -0.069 0.000 0.807 28 E CB -0.207 29.452 29.700 -0.069 0.000 0.761 28 E HN 0.594 nan 8.360 nan 0.000 0.454 29 K N -0.872 119.393 120.400 -0.225 0.000 2.063 29 K HA -0.164 4.156 4.320 0.001 0.000 0.208 29 K C 0.773 177.124 176.600 -0.415 0.000 1.048 29 K CA 1.398 57.444 56.287 -0.402 0.000 0.928 29 K CB -0.145 31.954 32.500 -0.669 0.000 0.713 29 K HN 0.206 nan 8.250 nan 0.000 0.442 30 Y N 1.049 121.342 120.300 -0.012 0.000 2.524 30 Y HA 0.221 4.772 4.550 0.000 0.000 0.266 30 Y C -0.436 175.457 175.900 -0.011 0.000 1.180 30 Y CA -0.277 57.817 58.100 -0.011 0.000 1.244 30 Y CB 0.122 38.576 38.460 -0.010 0.000 1.125 30 Y HN 0.133 nan 8.280 nan 0.000 0.524 31 E N -0.357 119.885 120.200 0.071 0.000 2.269 31 E HA -0.174 4.177 4.350 0.001 0.000 0.223 31 E C -0.788 175.840 176.600 0.048 0.000 1.244 31 E CA 0.187 56.612 56.400 0.041 0.000 0.713 31 E CB -1.486 28.233 29.700 0.033 0.000 1.178 31 E HN 0.080 nan 8.360 nan 0.000 0.370 32 V N 1.526 121.475 119.914 0.058 0.000 2.470 32 V HA 0.138 4.258 4.120 0.001 0.000 0.276 32 V C -1.059 175.041 176.094 0.012 0.000 1.040 32 V CA -0.975 61.351 62.300 0.042 0.000 1.008 32 V CB 0.502 32.357 31.823 0.054 0.000 0.990 32 V HN 0.119 nan 8.190 nan 0.000 0.477 33 P HA 0.201 nan 4.420 nan 0.000 0.249 33 P C -0.598 176.679 177.300 -0.039 0.000 1.737 33 P CA 0.259 63.348 63.100 -0.018 0.000 1.128 33 P CB 0.266 31.959 31.700 -0.012 0.000 1.942 34 V N 0.496 120.382 119.914 -0.047 0.000 3.078 34 V HA 0.628 4.748 4.120 0.001 0.000 0.311 34 V C -0.596 175.441 176.094 -0.096 0.000 1.138 34 V CA -1.327 60.927 62.300 -0.076 0.000 1.007 34 V CB 2.686 34.486 31.823 -0.039 0.000 1.045 34 V HN 0.032 nan 8.190 nan 0.000 0.432 35 I N 2.876 123.356 120.570 -0.149 0.000 2.433 35 I HA 0.589 4.759 4.170 0.001 0.000 0.292 35 I C -0.960 175.162 176.117 0.009 0.000 1.001 35 I CA -0.521 60.716 61.300 -0.106 0.000 1.119 35 I CB 1.931 39.786 38.000 -0.242 0.000 1.289 35 I HN 0.560 nan 8.210 nan 0.000 0.438 36 I N 6.179 126.771 120.570 0.038 0.000 2.436 36 I HA 0.452 4.622 4.170 0.001 0.000 0.289 36 I C -0.605 175.519 176.117 0.012 0.000 1.010 36 I CA -0.514 60.824 61.300 0.063 0.000 1.098 36 I CB 1.683 39.689 38.000 0.010 0.000 1.266 36 I HN 0.421 nan 8.210 nan 0.000 0.434 37 E N 4.303 124.500 120.200 -0.004 0.000 2.356 37 E HA 0.745 5.095 4.350 0.001 0.000 0.275 37 E C -1.250 175.018 176.600 -0.552 0.000 0.904 37 E CA -0.969 55.218 56.400 -0.354 0.000 0.757 37 E CB 2.762 32.109 29.700 -0.587 0.000 1.232 37 E HN 0.613 nan 8.360 nan 0.000 0.442 38 A N 1.949 124.331 122.820 -0.729 0.000 2.337 38 A HA 0.858 5.179 4.320 0.001 0.000 0.329 38 A C -1.198 175.837 177.584 -0.915 0.000 1.146 38 A CA -0.408 51.267 52.037 -0.603 0.000 0.800 38 A CB 0.523 19.340 19.000 -0.306 0.000 1.220 38 A HN 0.427 nan 8.150 nan 0.000 0.472 39 F N 0.774 120.530 119.950 -0.323 0.000 2.643 39 F HA 0.609 5.136 4.527 0.000 0.000 0.314 39 F C -2.313 173.503 175.800 0.025 0.000 1.096 39 F CA -1.954 55.949 58.000 -0.161 0.000 0.953 39 F CB 2.177 41.079 39.000 -0.163 0.000 1.345 39 F HN 0.339 nan 8.300 nan 0.000 0.468 40 P HA 0.100 nan 4.420 nan 0.000 0.276 40 P C 0.218 177.708 177.300 0.317 0.000 1.244 40 P CA -0.161 63.078 63.100 0.232 0.000 0.801 40 P CB 0.941 32.735 31.700 0.157 0.000 1.006 41 E N 1.355 121.688 120.200 0.221 0.000 2.267 41 E HA -0.189 4.162 4.350 0.001 0.000 0.197 41 E C 1.098 177.723 176.600 0.042 0.000 0.998 41 E CA 2.197 58.685 56.400 0.147 0.000 0.830 41 E CB -1.602 28.133 29.700 0.058 0.000 0.751 41 E HN 0.539 nan 8.360 nan 0.000 0.491 42 T N -0.492 114.098 114.554 0.061 0.000 2.962 42 T HA -0.030 4.320 4.350 0.001 0.000 0.270 42 T C 2.007 176.697 174.700 -0.018 0.000 1.088 42 T CA 0.816 62.925 62.100 0.014 0.000 1.127 42 T CB -0.334 68.553 68.868 0.032 0.000 0.883 42 T HN 0.181 nan 8.240 nan 0.000 0.493 43 L N 0.422 121.661 121.223 0.027 0.000 2.611 43 L HA 0.422 4.762 4.340 0.001 0.000 0.229 43 L C 2.846 179.585 176.870 -0.217 0.000 1.137 43 L CA 0.144 54.965 54.840 -0.030 0.000 0.901 43 L CB -0.515 41.562 42.059 0.031 0.000 1.098 43 L HN 0.317 nan 8.230 nan 0.000 0.456 44 A N 0.760 123.287 122.820 -0.488 0.000 1.948 44 A HA -0.177 4.143 4.320 0.001 0.000 0.220 44 A C 2.308 179.550 177.584 -0.569 0.000 1.177 44 A CA 2.089 53.496 52.037 -1.049 0.000 0.636 44 A CB -0.748 17.805 19.000 -0.745 0.000 0.815 44 A HN 0.453 nan 8.150 nan 0.000 0.449 45 G N -1.289 107.328 108.800 -0.305 0.000 2.408 45 G HA2 -0.102 3.859 3.960 0.001 0.000 0.213 45 G HA3 -0.102 3.859 3.960 0.001 0.000 0.213 45 G C 1.494 176.313 174.900 -0.136 0.000 1.177 45 G CA 0.814 45.802 45.100 -0.186 0.000 0.802 45 G HN 0.592 nan 8.290 nan 0.000 0.533 46 E N 0.049 120.172 120.200 -0.129 0.000 2.072 46 E HA -0.102 4.248 4.350 0.001 0.000 0.191 46 E C 2.195 178.736 176.600 -0.098 0.000 0.985 46 E CA 0.786 57.127 56.400 -0.099 0.000 0.801 46 E CB 0.113 29.758 29.700 -0.093 0.000 0.750 46 E HN 0.107 nan 8.360 nan 0.000 0.452 47 K N -0.526 119.793 120.400 -0.136 0.000 2.168 47 K HA 0.055 4.375 4.320 0.001 0.000 0.201 47 K C 2.094 178.829 176.600 0.226 0.000 1.049 47 K CA 0.838 57.059 56.287 -0.111 0.000 0.974 47 K CB -0.543 31.568 32.500 -0.649 0.000 0.792 47 K HN 0.185 nan 8.250 nan 0.000 0.463 48 G N 2.826 111.733 108.800 0.178 0.000 2.475 48 G HA2 -0.321 3.640 3.960 0.001 0.000 0.220 48 G HA3 -0.321 3.640 3.960 0.001 0.000 0.220 48 G C 1.457 176.412 174.900 0.091 0.000 1.125 48 G CA 1.153 46.370 45.100 0.195 0.000 0.755 48 G HN 0.545 nan 8.290 nan 0.000 0.565 49 Q N -0.116 119.696 119.800 0.021 0.000 2.291 49 Q HA -0.038 4.302 4.340 0.001 0.000 0.206 49 Q C 1.446 177.442 176.000 -0.007 0.000 0.976 49 Q CA 1.242 57.041 55.803 -0.006 0.000 0.875 49 Q CB -0.225 28.498 28.738 -0.024 0.000 0.927 49 Q HN 0.327 nan 8.270 nan 0.000 0.450 50 N N 0.581 119.295 118.700 0.023 0.000 2.336 50 N HA 0.216 4.956 4.740 0.001 0.000 0.189 50 N C -0.274 175.121 175.510 -0.192 0.000 1.113 50 N CA 0.598 53.623 53.050 -0.042 0.000 0.858 50 N CB 0.708 39.211 38.487 0.027 0.000 0.970 50 N HN 0.344 nan 8.380 nan 0.000 0.471 51 A N 0.149 122.859 122.820 -0.184 0.000 2.279 51 A HA 0.338 4.658 4.320 0.001 0.000 0.303 51 A C 0.601 178.086 177.584 -0.165 0.000 1.108 51 A CA -0.427 51.374 52.037 -0.394 0.000 0.830 51 A CB 0.980 19.808 19.000 -0.287 0.000 1.106 51 A HN -0.019 nan 8.150 nan 0.000 0.493 52 D N -0.716 119.605 120.400 -0.132 0.000 2.327 52 D HA 0.152 4.792 4.640 0.001 0.000 0.205 52 D C -0.217 176.072 176.300 -0.019 0.000 0.989 52 D CA 1.143 55.117 54.000 -0.044 0.000 0.873 52 D CB 0.983 41.777 40.800 -0.010 0.000 0.955 52 D HN 0.235 nan 8.370 nan 0.000 0.515 53 V N 0.846 120.752 119.914 -0.014 0.000 2.891 53 V HA 0.259 4.379 4.120 0.001 0.000 0.304 53 V C -1.589 174.560 176.094 0.091 0.000 1.171 53 V CA -0.668 61.652 62.300 0.033 0.000 0.943 53 V CB 2.402 34.246 31.823 0.034 0.000 1.037 53 V HN -0.275 nan 8.190 nan 0.000 0.427 54 V N 7.726 127.721 119.914 0.136 0.000 2.347 54 V HA 0.527 4.647 4.120 0.001 0.000 0.280 54 V C -0.149 176.077 176.094 0.221 0.000 1.021 54 V CA -0.431 62.027 62.300 0.262 0.000 0.847 54 V CB 1.429 33.382 31.823 0.216 0.000 0.990 54 V HN 0.696 nan 8.190 nan 0.000 0.444 55 L N 6.289 127.668 121.223 0.260 0.000 2.307 55 L HA 0.602 4.943 4.340 0.001 0.000 0.284 55 L C -0.617 176.387 176.870 0.223 0.000 1.023 55 L CA -0.510 54.441 54.840 0.186 0.000 0.810 55 L CB 1.756 43.900 42.059 0.142 0.000 1.231 55 L HN 0.405 nan 8.230 nan 0.000 0.423 56 L N 2.389 123.700 121.223 0.147 0.000 2.317 56 L HA 0.544 4.884 4.340 0.001 0.000 0.281 56 L C 0.804 177.699 176.870 0.043 0.000 1.024 56 L CA -0.616 54.293 54.840 0.115 0.000 0.810 56 L CB 1.638 43.719 42.059 0.038 0.000 1.240 56 L HN 0.633 nan 8.230 nan 0.000 0.427 57 G N 2.110 110.918 108.800 0.014 0.000 2.544 57 G HA2 0.215 4.175 3.960 0.001 0.000 0.242 57 G HA3 0.215 4.175 3.960 0.001 0.000 0.242 57 G C -1.860 172.907 174.900 -0.221 0.000 1.247 57 G CA -0.893 44.112 45.100 -0.159 0.000 0.840 57 G HN 0.476 nan 8.290 nan 0.000 0.578 58 P HA -0.155 nan 4.420 nan 0.000 0.217 58 P C 1.633 178.857 177.300 -0.127 0.000 1.148 58 P CA 1.137 64.108 63.100 -0.214 0.000 0.828 58 P CB 0.212 31.754 31.700 -0.264 0.000 0.783 59 Q N -0.419 119.290 119.800 -0.152 0.000 2.181 59 Q HA -0.107 4.233 4.340 0.001 0.000 0.205 59 Q C 1.743 177.764 176.000 0.035 0.000 0.980 59 Q CA 1.142 56.928 55.803 -0.029 0.000 0.862 59 Q CB -0.869 27.855 28.738 -0.024 0.000 0.905 59 Q HN 0.458 nan 8.270 nan 0.000 0.429 60 I N -4.527 115.994 120.570 -0.082 0.000 3.816 60 I HA 0.509 4.679 4.170 0.001 0.000 0.334 60 I C 1.192 177.108 176.117 -0.335 0.000 1.551 60 I CA -0.189 60.935 61.300 -0.293 0.000 1.153 60 I CB 0.228 38.064 38.000 -0.273 0.000 1.197 60 I HN -0.061 nan 8.210 nan 0.000 0.439 61 A N 2.004 124.750 122.820 -0.123 0.000 1.940 61 A HA -0.239 4.081 4.320 0.001 0.000 0.219 61 A C 2.157 179.708 177.584 -0.055 0.000 1.176 61 A CA 2.111 54.108 52.037 -0.067 0.000 0.631 61 A CB -1.047 17.952 19.000 -0.001 0.000 0.814 61 A HN 0.823 nan 8.150 nan 0.000 0.446 62 Y N -1.982 118.312 120.300 -0.011 0.000 2.315 62 Y HA -0.076 4.475 4.550 0.001 0.000 0.288 62 Y C 1.889 177.784 175.900 -0.008 0.000 1.154 62 Y CA 1.381 59.475 58.100 -0.009 0.000 1.229 62 Y CB -0.704 37.750 38.460 -0.009 0.000 0.980 62 Y HN 0.212 nan 8.280 nan 0.000 0.540 63 M N -0.032 119.284 119.600 -0.472 0.000 2.595 63 M HA 0.019 4.500 4.480 0.001 0.000 0.248 63 M C 1.795 178.010 176.300 -0.141 0.000 1.119 63 M CA 0.309 55.431 55.300 -0.298 0.000 1.079 63 M CB -0.086 32.257 32.600 -0.429 0.000 1.472 63 M HN 0.444 nan 8.290 nan 0.000 0.501 64 L N 2.010 123.171 121.223 -0.104 0.000 1.991 64 L HA -0.163 4.177 4.340 0.001 0.000 0.221 64 L C -0.853 175.994 176.870 -0.038 0.000 1.079 64 L CA 2.615 57.421 54.840 -0.057 0.000 0.778 64 L CB -1.653 40.388 42.059 -0.030 0.000 0.893 64 L HN 0.088 nan 8.230 nan 0.000 0.437 65 P HA -0.202 nan 4.420 nan 0.000 0.216 65 P C 1.322 178.609 177.300 -0.021 0.000 1.150 65 P CA 1.983 65.076 63.100 -0.012 0.000 0.837 65 P CB -0.248 31.454 31.700 0.003 0.000 0.786 66 E N -0.654 119.530 120.200 -0.027 0.000 2.107 66 E HA -0.106 4.244 4.350 0.001 0.000 0.191 66 E C 1.766 178.333 176.600 -0.055 0.000 0.982 66 E CA 0.897 57.277 56.400 -0.034 0.000 0.809 66 E CB -0.841 28.843 29.700 -0.027 0.000 0.756 66 E HN 0.103 nan 8.360 nan 0.000 0.459 67 I N 1.763 122.288 120.570 -0.074 0.000 2.315 67 I HA -0.205 3.966 4.170 0.001 0.000 0.248 67 I C 2.437 178.514 176.117 -0.068 0.000 1.117 67 I CA 1.328 62.571 61.300 -0.095 0.000 1.404 67 I CB -1.104 36.825 38.000 -0.119 0.000 1.071 67 I HN 0.222 nan 8.210 nan 0.000 0.419 68 Q N 0.205 119.977 119.800 -0.046 0.000 2.124 68 Q HA -0.150 4.191 4.340 0.001 0.000 0.202 68 Q C 2.378 178.360 176.000 -0.030 0.000 0.977 68 Q CA 1.223 57.008 55.803 -0.031 0.000 0.850 68 Q CB -0.070 28.656 28.738 -0.020 0.000 0.901 68 Q HN 0.450 nan 8.270 nan 0.000 0.429 69 R N -0.116 120.366 120.500 -0.031 0.000 2.115 69 R HA -0.093 4.248 4.340 0.001 0.000 0.226 69 R C 2.112 178.393 176.300 -0.033 0.000 1.100 69 R CA 0.627 56.711 56.100 -0.027 0.000 0.980 69 R CB -0.139 30.148 30.300 -0.022 0.000 0.875 69 R HN 0.157 nan 8.270 nan 0.000 0.445 70 L N 0.501 121.697 121.223 -0.046 0.000 2.056 70 L HA -0.041 4.299 4.340 0.001 0.000 0.207 70 L C 0.661 177.499 176.870 -0.052 0.000 1.078 70 L CA 1.707 56.514 54.840 -0.055 0.000 0.749 70 L CB 0.088 42.100 42.059 -0.079 0.000 0.901 70 L HN 0.041 nan 8.230 nan 0.000 0.433 71 L N 0.917 122.109 121.223 -0.052 0.000 2.581 71 L HA 0.294 4.634 4.340 0.001 0.000 0.241 71 L C -1.520 175.333 176.870 -0.028 0.000 1.265 71 L CA -0.983 53.831 54.840 -0.042 0.000 0.954 71 L CB 0.641 42.671 42.059 -0.048 0.000 1.269 71 L HN -0.020 nan 8.230 nan 0.000 0.475 72 P HA -0.148 nan 4.420 nan 0.000 0.222 72 P C 0.530 177.823 177.300 -0.013 0.000 1.147 72 P CA 1.210 64.299 63.100 -0.017 0.000 0.790 72 P CB 0.128 31.818 31.700 -0.016 0.000 0.780 73 N N -0.573 118.118 118.700 -0.014 0.000 2.276 73 N HA 0.049 4.790 4.740 0.001 0.000 0.212 73 N C -0.013 175.492 175.510 -0.009 0.000 1.127 73 N CA 0.029 53.073 53.050 -0.011 0.000 0.834 73 N CB 0.057 38.537 38.487 -0.012 0.000 1.014 73 N HN 0.017 nan 8.380 nan 0.000 0.491 74 K N 1.262 121.657 120.400 -0.008 0.000 2.422 74 K HA 0.465 4.786 4.320 0.001 0.000 0.251 74 K C -2.884 173.719 176.600 0.005 0.000 0.933 74 K CA -1.574 54.712 56.287 -0.002 0.000 0.798 74 K CB 2.305 34.804 32.500 -0.001 0.000 1.238 74 K HN 0.004 nan 8.250 nan 0.000 0.428 75 P HA 0.209 nan 4.420 nan 0.000 0.282 75 P C -0.586 176.731 177.300 0.028 0.000 1.262 75 P CA -0.398 62.711 63.100 0.016 0.000 0.773 75 P CB 0.686 32.396 31.700 0.017 0.000 0.879 76 V N 4.434 124.363 119.914 0.024 0.000 2.531 76 V HA 0.450 4.570 4.120 0.001 0.000 0.301 76 V C 0.234 176.346 176.094 0.031 0.000 1.034 76 V CA -0.450 61.870 62.300 0.034 0.000 0.865 76 V CB 1.692 33.522 31.823 0.012 0.000 0.995 76 V HN 0.714 nan 8.190 nan 0.000 0.424 77 E N 3.422 123.650 120.200 0.046 0.000 2.413 77 E HA 0.718 5.068 4.350 0.001 0.000 0.277 77 E C -1.822 174.804 176.600 0.044 0.000 0.958 77 E CA -0.962 55.461 56.400 0.037 0.000 0.779 77 E CB 2.305 32.026 29.700 0.034 0.000 1.278 77 E HN 0.232 nan 8.360 nan 0.000 0.456 78 V N 2.328 122.258 119.914 0.028 0.000 2.546 78 V HA 0.240 4.360 4.120 0.001 0.000 0.284 78 V C 0.472 176.586 176.094 0.033 0.000 1.050 78 V CA -0.547 61.765 62.300 0.021 0.000 0.981 78 V CB 0.814 32.638 31.823 0.001 0.000 0.990 78 V HN 0.582 nan 8.190 nan 0.000 0.474 79 I N 3.594 124.188 120.570 0.041 0.000 2.588 79 I HA 0.076 4.246 4.170 0.001 0.000 0.283 79 I C 0.909 177.059 176.117 0.055 0.000 1.119 79 I CA 0.078 61.423 61.300 0.074 0.000 1.419 79 I CB 0.380 38.468 38.000 0.148 0.000 1.394 79 I HN 0.697 nan 8.210 nan 0.000 0.562 80 D N 4.691 125.132 120.400 0.068 0.000 2.487 80 D HA -0.065 4.575 4.640 0.001 0.000 0.243 80 D C 1.221 177.568 176.300 0.078 0.000 1.154 80 D CA 0.088 54.123 54.000 0.058 0.000 0.876 80 D CB 1.061 41.895 40.800 0.057 0.000 1.161 80 D HN 0.696 nan 8.370 nan 0.000 0.478 81 S N 4.466 120.194 115.700 0.047 0.000 2.383 81 S HA -0.192 4.278 4.470 0.001 0.000 0.229 81 S C 2.004 176.668 174.600 0.107 0.000 1.030 81 S CA 0.231 58.463 58.200 0.054 0.000 1.002 81 S CB -0.024 63.185 63.200 0.015 0.000 0.829 81 S HN 0.554 nan 8.310 nan 0.000 0.467 82 L N 1.137 122.409 121.223 0.081 0.000 2.072 82 L HA 0.169 4.509 4.340 0.001 0.000 0.205 82 L C 2.483 179.403 176.870 0.084 0.000 1.079 82 L CA 1.336 56.221 54.840 0.074 0.000 0.752 82 L CB -1.241 40.847 42.059 0.049 0.000 0.906 82 L HN 0.394 nan 8.230 nan 0.000 0.436 83 L N -1.921 119.355 121.223 0.088 0.000 2.083 83 L HA -0.283 4.057 4.340 0.001 0.000 0.209 83 L C 2.567 179.495 176.870 0.095 0.000 1.083 83 L CA 1.261 56.148 54.840 0.077 0.000 0.752 83 L CB -0.702 41.400 42.059 0.071 0.000 0.899 83 L HN 0.212 nan 8.230 nan 0.000 0.433 84 Y N 0.893 121.202 120.300 0.015 0.000 2.163 84 Y HA -0.137 4.413 4.550 0.000 0.000 0.288 84 Y C 2.388 178.295 175.900 0.012 0.000 1.136 84 Y CA 1.557 59.666 58.100 0.014 0.000 1.147 84 Y CB -0.537 37.934 38.460 0.018 0.000 0.987 84 Y HN 0.053 nan 8.280 nan 0.000 0.509 85 G N -0.020 108.927 108.800 0.245 0.000 2.422 85 G HA2 -0.240 3.720 3.960 0.001 0.000 0.218 85 G HA3 -0.240 3.720 3.960 0.001 0.000 0.218 85 G C 1.557 176.478 174.900 0.034 0.000 1.146 85 G CA 0.802 45.990 45.100 0.145 0.000 0.769 85 G HN 0.362 nan 8.290 nan 0.000 0.547 86 K N -0.008 120.406 120.400 0.023 0.000 2.444 86 K HA 0.268 4.588 4.320 0.001 0.000 0.193 86 K C 0.664 177.242 176.600 -0.036 0.000 1.024 86 K CA 0.108 56.394 56.287 -0.002 0.000 1.077 86 K CB 0.560 33.068 32.500 0.012 0.000 0.833 86 K HN 0.118 nan 8.250 nan 0.000 0.517 87 V N 1.884 121.748 119.914 -0.083 0.000 5.616 87 V HA -0.206 3.914 4.120 0.001 0.000 0.301 87 V C -0.185 175.867 176.094 -0.070 0.000 0.564 87 V CA 1.071 63.295 62.300 -0.127 0.000 0.653 87 V CB -1.891 29.857 31.823 -0.124 0.000 0.372 87 V HN 0.426 nan 8.190 nan 0.000 1.029 88 D N 1.465 121.841 120.400 -0.040 0.000 2.470 88 D HA 0.418 5.059 4.640 0.001 0.000 0.226 88 D C 1.450 177.745 176.300 -0.009 0.000 1.196 88 D CA 0.784 54.777 54.000 -0.012 0.000 0.979 88 D CB 0.902 41.707 40.800 0.008 0.000 1.059 88 D HN 0.425 nan 8.370 nan 0.000 0.515 89 G N 2.775 111.566 108.800 -0.016 0.000 2.440 89 G HA2 -0.271 3.689 3.960 0.001 0.000 0.218 89 G HA3 -0.271 3.689 3.960 0.001 0.000 0.218 89 G C 1.313 176.226 174.900 0.020 0.000 1.154 89 G CA 0.420 45.516 45.100 -0.008 0.000 0.767 89 G HN 0.501 nan 8.290 nan 0.000 0.552 90 L N 1.488 122.734 121.223 0.037 0.000 2.109 90 L HA 0.232 4.572 4.340 0.001 0.000 0.207 90 L C 2.790 179.682 176.870 0.036 0.000 1.086 90 L CA 2.149 57.025 54.840 0.060 0.000 0.760 90 L CB -1.009 41.102 42.059 0.087 0.000 0.910 90 L HN 0.159 nan 8.230 nan 0.000 0.437 91 G N -0.985 107.832 108.800 0.027 0.000 2.421 91 G HA2 -0.200 3.761 3.960 0.001 0.000 0.216 91 G HA3 -0.200 3.761 3.960 0.001 0.000 0.216 91 G C 1.492 176.410 174.900 0.029 0.000 1.171 91 G CA 1.146 46.260 45.100 0.024 0.000 0.775 91 G HN 0.321 nan 8.290 nan 0.000 0.543 92 V N 0.693 120.626 119.914 0.032 0.000 2.427 92 V HA -0.090 4.030 4.120 0.001 0.000 0.248 92 V C 2.652 178.768 176.094 0.037 0.000 1.051 92 V CA 1.431 63.756 62.300 0.041 0.000 1.048 92 V CB -0.426 31.425 31.823 0.047 0.000 0.666 92 V HN 0.329 nan 8.190 nan 0.000 0.456 93 L N 0.313 121.555 121.223 0.032 0.000 2.046 93 L HA -0.164 4.176 4.340 0.001 0.000 0.208 93 L C 2.365 179.250 176.870 0.026 0.000 1.077 93 L CA 1.962 56.821 54.840 0.032 0.000 0.747 93 L CB -0.731 41.353 42.059 0.042 0.000 0.896 93 L HN 0.218 nan 8.230 nan 0.000 0.432 94 K N -0.688 119.724 120.400 0.020 0.000 2.026 94 K HA -0.104 4.217 4.320 0.001 0.000 0.208 94 K C 2.093 178.700 176.600 0.012 0.000 1.048 94 K CA 1.361 57.652 56.287 0.008 0.000 0.929 94 K CB -0.414 32.084 32.500 -0.003 0.000 0.713 94 K HN 0.471 nan 8.250 nan 0.000 0.439 95 A N 1.484 124.316 122.820 0.020 0.000 1.933 95 A HA -0.135 4.185 4.320 0.001 0.000 0.218 95 A C 2.353 179.953 177.584 0.026 0.000 1.175 95 A CA 1.875 53.926 52.037 0.023 0.000 0.628 95 A CB -0.674 18.346 19.000 0.032 0.000 0.814 95 A HN 0.348 nan 8.150 nan 0.000 0.444 96 A N -0.538 122.300 122.820 0.030 0.000 1.877 96 A HA -0.011 4.309 4.320 0.001 0.000 0.216 96 A C 2.215 179.812 177.584 0.021 0.000 1.186 96 A CA 1.815 53.872 52.037 0.032 0.000 0.620 96 A CB -0.969 18.053 19.000 0.037 0.000 0.822 96 A HN 0.417 nan 8.150 nan 0.000 0.443 97 V N -0.064 119.859 119.914 0.016 0.000 2.407 97 V HA -0.234 3.887 4.120 0.001 0.000 0.248 97 V C 3.026 179.124 176.094 0.007 0.000 1.055 97 V CA 1.824 64.129 62.300 0.009 0.000 1.049 97 V CB -1.281 30.545 31.823 0.005 0.000 0.662 97 V HN 0.620 nan 8.190 nan 0.000 0.455 98 A N 0.250 123.074 122.820 0.007 0.000 1.877 98 A HA -0.147 4.173 4.320 0.001 0.000 0.216 98 A C 2.463 180.052 177.584 0.008 0.000 1.186 98 A CA 2.171 54.211 52.037 0.006 0.000 0.620 98 A CB -0.879 18.125 19.000 0.006 0.000 0.822 98 A HN 0.573 nan 8.150 nan 0.000 0.443 99 A N -0.050 122.779 122.820 0.013 0.000 1.940 99 A HA -0.123 4.198 4.320 0.001 0.000 0.219 99 A C 2.116 179.708 177.584 0.012 0.000 1.176 99 A CA 1.607 53.653 52.037 0.015 0.000 0.631 99 A CB -0.659 18.354 19.000 0.023 0.000 0.814 99 A HN 0.530 nan 8.150 nan 0.000 0.446 100 I N -0.958 119.619 120.570 0.011 0.000 2.226 100 I HA -0.268 3.903 4.170 0.001 0.000 0.245 100 I C 2.530 178.650 176.117 0.005 0.000 1.100 100 I CA 1.701 63.005 61.300 0.007 0.000 1.374 100 I CB -0.304 37.700 38.000 0.006 0.000 1.057 100 I HN 0.290 nan 8.210 nan 0.000 0.413 101 K N 0.884 121.286 120.400 0.004 0.000 2.062 101 K HA -0.197 4.124 4.320 0.001 0.000 0.205 101 K C 2.177 178.779 176.600 0.002 0.000 1.051 101 K CA 1.197 57.485 56.287 0.002 0.000 0.941 101 K CB -0.070 32.430 32.500 0.000 0.000 0.719 101 K HN 0.132 nan 8.250 nan 0.000 0.440 102 K N 0.803 121.205 120.400 0.003 0.000 2.097 102 K HA -0.125 4.196 4.320 0.001 0.000 0.206 102 K C 1.950 178.552 176.600 0.003 0.000 1.049 102 K CA 1.355 57.644 56.287 0.003 0.000 0.933 102 K CB -0.105 32.398 32.500 0.005 0.000 0.717 102 K HN 0.115 nan 8.250 nan 0.000 0.442 103 A N 0.978 123.801 122.820 0.004 0.000 2.019 103 A HA -0.026 4.294 4.320 0.001 0.000 0.219 103 A C 2.249 179.835 177.584 0.002 0.000 1.164 103 A CA 1.501 53.540 52.037 0.003 0.000 0.644 103 A CB -0.745 18.258 19.000 0.004 0.000 0.805 103 A HN 0.484 nan 8.150 nan 0.000 0.449 104 A N -1.440 121.381 122.820 0.002 0.000 2.234 104 A HA 0.374 4.694 4.320 0.001 0.000 0.216 104 A C 1.232 178.816 177.584 0.001 0.000 1.167 104 A CA 1.618 53.656 52.037 0.001 0.000 0.698 104 A CB -1.178 17.823 19.000 0.001 0.000 0.779 104 A HN 2.365 nan 8.150 nan 0.000 0.475 105 A N 0.000 122.820 122.820 0.001 0.000 2.254 105 A HA 0.000 4.320 4.320 0.001 0.000 0.244 105 A CA 0.000 52.037 52.037 0.000 0.000 0.836 105 A CB 0.000 19.000 19.000 0.000 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486