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 3m9j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKQIESKTA FQEALDAAGD KLVVVDFSAT WCGPCKMIKP FFHSLSEKYS DATA SEQUENCE NVIFLEVDVD DCQDVASESE VKSMPTFQFF KKGQKVGEFS GANKEKLEAT DATA SEQUENCE INELV 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 0.000 176.116 176.300 -0.307 0.000 1.140 1 M CA 0.000 55.147 55.300 -0.255 0.000 0.988 1 M CB 0.000 32.499 32.600 -0.169 0.000 1.302 2 V N 1.136 120.907 119.914 -0.239 0.000 2.668 2 V HA 0.565 1.727 4.120 -4.930 0.000 0.304 2 V C -0.948 175.099 176.094 -0.079 0.000 1.071 2 V CA -0.961 61.212 62.300 -0.212 0.000 0.894 2 V CB 2.186 33.730 31.823 -0.465 0.000 1.008 2 V HN 0.477 nan 8.190 nan 0.000 0.425 3 K N 2.940 123.322 120.400 -0.032 0.000 2.213 3 K HA 0.536 1.898 4.320 -4.930 0.000 0.270 3 K C -0.362 176.215 176.600 -0.037 0.000 1.002 3 K CA -0.657 55.614 56.287 -0.026 0.000 0.868 3 K CB 1.514 34.000 32.500 -0.024 0.000 1.093 3 K HN 0.707 nan 8.250 nan 0.000 0.454 4 Q N 4.065 123.847 119.800 -0.032 0.000 2.296 4 Q HA 0.175 1.557 4.340 -4.930 0.000 0.262 4 Q C -0.793 175.155 176.000 -0.086 0.000 0.981 4 Q CA 0.010 55.780 55.803 -0.055 0.000 0.905 4 Q CB 0.591 29.314 28.738 -0.025 0.000 1.186 4 Q HN 0.477 nan 8.270 nan 0.000 0.399 5 I N 4.533 125.012 120.570 -0.152 0.000 2.330 5 I HA 0.167 1.379 4.170 -4.930 0.000 0.289 5 I C 0.189 176.223 176.117 -0.138 0.000 1.001 5 I CA 0.003 61.202 61.300 -0.168 0.000 1.193 5 I CB 1.456 39.264 38.000 -0.320 0.000 1.345 5 I HN 0.848 nan 8.210 nan 0.000 0.461 6 E N 3.788 123.946 120.200 -0.070 0.000 2.603 6 E HA 0.145 1.537 4.350 -4.930 0.000 0.211 6 E C -0.099 176.494 176.600 -0.011 0.000 0.995 6 E CA -0.071 56.305 56.400 -0.040 0.000 0.990 6 E CB 0.830 30.515 29.700 -0.025 0.000 1.036 6 E HN 0.683 nan 8.360 nan 0.000 0.475 7 S N -1.115 114.587 115.700 0.004 0.000 2.611 7 S HA 0.301 1.813 4.470 -4.930 0.000 0.268 7 S C 0.304 174.956 174.600 0.087 0.000 1.156 7 S CA -0.918 57.305 58.200 0.038 0.000 0.817 7 S CB 1.792 65.010 63.200 0.030 0.000 1.122 7 S HN -0.090 nan 8.310 nan 0.000 0.466 8 K N 0.566 121.026 120.400 0.099 0.000 2.057 8 K HA -0.091 1.271 4.320 -4.930 0.000 0.207 8 K C 2.292 178.950 176.600 0.098 0.000 1.049 8 K CA 2.076 58.441 56.287 0.130 0.000 0.931 8 K CB -0.702 31.846 32.500 0.080 0.000 0.714 8 K HN 0.874 nan 8.250 nan 0.000 0.440 9 T N -0.786 113.803 114.554 0.057 0.000 2.821 9 T HA -0.032 1.360 4.350 -4.930 0.000 0.267 9 T C 2.155 176.883 174.700 0.048 0.000 1.046 9 T CA 0.977 63.098 62.100 0.035 0.000 1.139 9 T CB -0.239 68.641 68.868 0.020 0.000 0.871 9 T HN 0.157 nan 8.240 nan 0.000 0.454 10 A N 1.029 123.884 122.820 0.058 0.000 1.933 10 A HA 0.081 1.443 4.320 -4.930 0.000 0.218 10 A C 2.065 179.714 177.584 0.108 0.000 1.175 10 A CA 1.217 53.285 52.037 0.052 0.000 0.628 10 A CB -1.075 17.938 19.000 0.021 0.000 0.814 10 A HN 0.468 nan 8.150 nan 0.000 0.444 11 F N 0.622 120.530 119.950 -0.070 0.000 2.075 11 F HA -0.129 1.441 4.527 -4.929 0.000 0.297 11 F C 2.450 178.173 175.800 -0.128 0.000 1.113 11 F CA 1.890 59.825 58.000 -0.109 0.000 1.218 11 F CB -0.772 38.170 39.000 -0.097 0.000 0.984 11 F HN 0.239 nan 8.300 nan 0.000 0.472 12 Q N 0.609 120.409 119.800 -0.000 0.000 2.084 12 Q HA -0.201 1.181 4.340 -4.930 0.000 0.202 12 Q C 2.168 178.136 176.000 -0.054 0.000 0.978 12 Q CA 1.726 57.455 55.803 -0.124 0.000 0.844 12 Q CB -0.440 28.239 28.738 -0.099 0.000 0.898 12 Q HN 0.577 nan 8.270 nan 0.000 0.426 13 E N 0.228 120.425 120.200 -0.005 0.000 2.085 13 E HA -0.176 1.216 4.350 -4.930 0.000 0.194 13 E C 1.887 178.489 176.600 0.003 0.000 0.994 13 E CA 1.089 57.488 56.400 -0.001 0.000 0.801 13 E CB -0.095 29.610 29.700 0.008 0.000 0.743 13 E HN 0.336 nan 8.360 nan 0.000 0.453 14 A N 1.064 123.900 122.820 0.027 0.000 1.898 14 A HA -0.143 1.219 4.320 -4.930 0.000 0.216 14 A C 2.182 179.769 177.584 0.005 0.000 1.181 14 A CA 0.980 53.033 52.037 0.027 0.000 0.620 14 A CB -0.564 18.465 19.000 0.048 0.000 0.819 14 A HN 0.128 nan 8.150 nan 0.000 0.442 15 L N -0.749 120.455 121.223 -0.031 0.000 2.083 15 L HA -0.190 1.192 4.340 -4.930 0.000 0.209 15 L C 2.388 179.230 176.870 -0.045 0.000 1.083 15 L CA 1.881 56.669 54.840 -0.087 0.000 0.752 15 L CB -0.582 41.328 42.059 -0.248 0.000 0.899 15 L HN 0.499 nan 8.230 nan 0.000 0.433 16 D N 0.074 120.449 120.400 -0.042 0.000 2.117 16 D HA -0.149 1.533 4.640 -4.930 0.000 0.198 16 D C 2.169 178.466 176.300 -0.006 0.000 0.982 16 D CA 1.212 55.199 54.000 -0.022 0.000 0.828 16 D CB 0.150 40.935 40.800 -0.023 0.000 0.967 16 D HN 0.211 nan 8.370 nan 0.000 0.464 17 A N 0.364 123.182 122.820 -0.003 0.000 2.019 17 A HA 0.039 1.401 4.320 -4.930 0.000 0.219 17 A C 2.296 179.885 177.584 0.010 0.000 1.164 17 A CA 1.751 53.790 52.037 0.004 0.000 0.644 17 A CB -0.926 18.077 19.000 0.005 0.000 0.805 17 A HN 0.335 nan 8.150 nan 0.000 0.449 18 A N -1.235 121.592 122.820 0.012 0.000 2.070 18 A HA 0.321 1.683 4.320 -4.930 0.000 0.220 18 A C 2.146 179.746 177.584 0.025 0.000 1.159 18 A CA 1.684 53.734 52.037 0.022 0.000 0.656 18 A CB -1.223 17.795 19.000 0.029 0.000 0.800 18 A HN 1.967 nan 8.150 nan 0.000 0.453 19 G N -0.422 108.390 108.800 0.020 0.000 2.591 19 G HA2 -0.366 0.636 3.960 -4.930 0.000 0.298 19 G HA3 -0.366 0.636 3.960 -4.930 0.000 0.298 19 G C 0.397 175.314 174.900 0.030 0.000 1.195 19 G CA 0.535 45.648 45.100 0.021 0.000 0.989 19 G HN 0.357 nan 8.290 nan 0.000 0.551 20 D N 1.855 122.273 120.400 0.031 0.000 2.339 20 D HA 0.144 1.826 4.640 -4.930 0.000 0.217 20 D C 1.063 177.389 176.300 0.043 0.000 1.050 20 D CA 0.383 54.405 54.000 0.036 0.000 0.856 20 D CB 0.161 40.979 40.800 0.030 0.000 0.922 20 D HN 0.420 nan 8.370 nan 0.000 0.518 21 K N 0.932 121.358 120.400 0.043 0.000 2.326 21 K HA 0.121 1.483 4.320 -4.930 0.000 0.275 21 K C 0.162 176.796 176.600 0.057 0.000 1.018 21 K CA -0.771 55.544 56.287 0.047 0.000 0.962 21 K CB 1.321 33.847 32.500 0.043 0.000 0.953 21 K HN -0.058 nan 8.250 nan 0.000 0.475 22 L N 3.266 124.522 121.223 0.054 0.000 2.490 22 L HA 0.003 1.385 4.340 -4.930 0.000 0.274 22 L C -0.841 176.049 176.870 0.032 0.000 1.201 22 L CA 0.397 55.276 54.840 0.065 0.000 0.869 22 L CB 0.673 42.762 42.059 0.051 0.000 1.123 22 L HN 0.263 nan 8.230 nan 0.000 0.484 23 V N 6.115 126.079 119.914 0.084 0.000 2.459 23 V HA 0.497 1.659 4.120 -4.930 0.000 0.295 23 V C -0.401 175.698 176.094 0.008 0.000 1.029 23 V CA -0.676 61.651 62.300 0.044 0.000 0.874 23 V CB 1.647 33.547 31.823 0.129 0.000 0.985 23 V HN 0.611 nan 8.190 nan 0.000 0.438 24 V N 6.546 126.328 119.914 -0.220 0.000 2.495 24 V HA 0.682 1.844 4.120 -4.930 0.000 0.298 24 V C -0.683 175.341 176.094 -0.116 0.000 1.031 24 V CA -0.242 61.844 62.300 -0.356 0.000 0.871 24 V CB 2.095 33.558 31.823 -0.600 0.000 0.988 24 V HN 0.643 nan 8.190 nan 0.000 0.432 25 V N 5.756 125.606 119.914 -0.107 0.000 2.409 25 V HA 0.462 1.624 4.120 -4.930 0.000 0.291 25 V C -0.492 175.421 176.094 -0.301 0.000 1.020 25 V CA -0.612 61.572 62.300 -0.193 0.000 0.848 25 V CB 1.698 33.367 31.823 -0.257 0.000 0.990 25 V HN 0.934 nan 8.190 nan 0.000 0.430 26 D N 4.089 124.190 120.400 -0.497 0.000 2.396 26 D HA 0.324 2.006 4.640 -4.930 0.000 0.225 26 D C -0.735 175.129 176.300 -0.727 0.000 1.121 26 D CA -0.340 53.174 54.000 -0.810 0.000 0.853 26 D CB 0.566 40.604 40.800 -1.270 0.000 1.043 26 D HN 0.283 nan 8.370 nan 0.000 0.500 27 F N 2.698 122.323 119.950 -0.543 0.000 2.413 27 F HA 0.255 1.828 4.527 -4.922 0.000 0.359 27 F C 1.123 176.669 175.800 -0.422 0.000 1.122 27 F CA -0.217 57.549 58.000 -0.391 0.000 1.160 27 F CB 0.793 39.617 39.000 -0.295 0.000 1.146 27 F HN 0.190 nan 8.300 nan 0.000 0.514 28 S N 2.201 117.765 115.700 -0.228 0.000 2.661 28 S HA 0.958 2.470 4.470 -4.930 0.000 0.285 28 S C -1.031 173.408 174.600 -0.267 0.000 1.138 28 S CA -0.973 57.056 58.200 -0.284 0.000 0.855 28 S CB 2.027 65.048 63.200 -0.298 0.000 1.136 28 S HN 0.776 nan 8.310 nan 0.000 0.484 29 A N 0.654 123.232 122.820 -0.402 0.000 2.374 29 A HA 0.682 2.044 4.320 -4.930 0.000 0.305 29 A C 0.701 177.953 177.584 -0.555 0.000 1.053 29 A CA -0.643 51.060 52.037 -0.557 0.000 0.726 29 A CB 0.897 19.236 19.000 -1.101 0.000 1.229 29 A HN 0.822 nan 8.150 nan 0.000 0.431 30 T N 1.874 116.250 114.554 -0.297 0.000 2.699 30 T HA -0.161 1.231 4.350 -4.930 0.000 0.268 30 T C 1.530 176.171 174.700 -0.098 0.000 1.036 30 T CA 2.280 64.302 62.100 -0.130 0.000 1.147 30 T CB -0.274 68.598 68.868 0.007 0.000 0.862 30 T HN 0.900 nan 8.240 nan 0.000 0.446 31 W N 0.474 121.769 121.300 -0.009 0.000 2.800 31 W HA 0.310 2.018 4.660 -4.920 0.000 0.249 31 W C 0.748 177.264 176.519 -0.004 0.000 1.294 31 W CA -0.848 56.493 57.345 -0.006 0.000 1.402 31 W CB -1.077 28.379 29.460 -0.006 0.000 1.126 31 W HN 0.159 nan 8.180 nan 0.000 0.652 32 C N 3.607 122.629 119.300 -0.463 0.000 2.394 32 C HA 0.553 2.055 4.460 -4.930 0.000 0.362 32 C C 2.256 177.156 174.990 -0.151 0.000 1.268 32 C CA 0.512 59.274 59.018 -0.427 0.000 1.828 32 C CB 0.262 27.432 27.740 -0.950 0.000 2.442 32 C HN 0.496 nan 8.230 nan 0.000 0.549 33 G N 6.521 115.313 108.800 -0.013 0.000 2.491 33 G HA2 -0.139 0.863 3.960 -4.930 0.000 0.218 33 G HA3 -0.139 0.863 3.960 -4.930 0.000 0.218 33 G C -0.781 174.113 174.900 -0.011 0.000 1.180 33 G CA 1.213 46.319 45.100 0.010 0.000 0.774 33 G HN 0.668 nan 8.290 nan 0.000 0.562 34 P HA 0.009 nan 4.420 nan 0.000 0.218 34 P C 1.802 179.093 177.300 -0.015 0.000 1.149 34 P CA 0.757 63.856 63.100 -0.002 0.000 0.817 34 P CB -0.094 31.608 31.700 0.004 0.000 0.785 35 C N -0.337 118.909 119.300 -0.091 0.000 2.446 35 C HA -0.072 1.430 4.460 -4.930 0.000 0.277 35 C C 2.455 177.419 174.990 -0.044 0.000 1.275 35 C CA 0.818 59.772 59.018 -0.106 0.000 1.727 35 C CB -1.298 26.306 27.740 -0.226 0.000 2.010 35 C HN 0.287 nan 8.230 nan 0.000 0.486 36 K N 0.177 120.552 120.400 -0.041 0.000 2.103 36 K HA -0.137 1.225 4.320 -4.930 0.000 0.207 36 K C 2.142 178.760 176.600 0.031 0.000 1.048 36 K CA 1.227 57.510 56.287 -0.006 0.000 0.930 36 K CB -0.207 32.292 32.500 -0.002 0.000 0.716 36 K HN 0.402 nan 8.250 nan 0.000 0.444 37 M N 0.269 119.892 119.600 0.040 0.000 2.086 37 M HA -0.135 1.387 4.480 -4.930 0.000 0.261 37 M C 2.347 178.713 176.300 0.110 0.000 1.067 37 M CA 1.328 56.664 55.300 0.061 0.000 1.116 37 M CB -0.637 31.994 32.600 0.052 0.000 1.348 37 M HN 0.117 nan 8.290 nan 0.000 0.407 38 I N 0.259 120.915 120.570 0.143 0.000 2.761 38 I HA -0.159 1.054 4.170 -4.930 0.000 0.261 38 I C 2.272 178.587 176.117 0.329 0.000 1.198 38 I CA 1.074 62.530 61.300 0.261 0.000 1.482 38 I CB -0.461 37.740 38.000 0.335 0.000 1.100 38 I HN 0.223 nan 8.210 nan 0.000 0.445 39 K N 1.303 121.837 120.400 0.224 0.000 2.044 39 K HA -0.154 1.208 4.320 -4.930 0.000 0.210 39 K C -0.756 176.029 176.600 0.309 0.000 1.049 39 K CA 2.081 58.521 56.287 0.256 0.000 0.927 39 K CB -1.036 31.518 32.500 0.091 0.000 0.713 39 K HN 0.242 nan 8.250 nan 0.000 0.443 40 P HA -0.145 nan 4.420 nan 0.000 0.219 40 P C 1.141 178.601 177.300 0.265 0.000 1.150 40 P CA 1.023 64.230 63.100 0.179 0.000 0.814 40 P CB -0.117 31.659 31.700 0.125 0.000 0.787 41 F N -0.497 119.553 119.950 0.167 0.000 2.259 41 F HA -0.061 1.588 4.527 -4.797 0.000 0.298 41 F C 2.103 178.028 175.800 0.209 0.000 1.088 41 F CA 0.832 58.928 58.000 0.161 0.000 1.358 41 F CB -0.710 38.383 39.000 0.155 0.000 1.040 41 F HN -0.254 nan 8.300 nan 0.000 0.505 42 F N 0.144 120.193 119.950 0.165 0.000 2.163 42 F HA -0.104 1.690 4.527 -4.555 0.000 0.297 42 F C 2.418 178.167 175.800 -0.085 0.000 1.094 42 F CA 1.875 59.927 58.000 0.086 0.000 1.290 42 F CB -0.741 38.426 39.000 0.279 0.000 1.017 42 F HN -0.047 nan 8.300 nan 0.000 0.483 43 H N -0.853 118.207 119.070 -0.016 0.000 2.423 43 H HA -0.092 1.524 4.556 -4.901 0.000 0.297 43 H C 2.610 177.768 175.328 -0.284 0.000 1.075 43 H CA 1.670 57.620 56.048 -0.163 0.000 1.342 43 H CB -0.494 29.258 29.762 -0.017 0.000 1.395 43 H HN 0.321 nan 8.280 nan 0.000 0.530 44 S N 0.048 115.668 115.700 -0.133 0.000 2.387 44 S HA -0.088 1.424 4.470 -4.930 0.000 0.226 44 S C 2.076 176.450 174.600 -0.376 0.000 1.026 44 S CA 0.771 58.847 58.200 -0.207 0.000 0.972 44 S CB -0.471 62.655 63.200 -0.124 0.000 0.814 44 S HN 0.351 nan 8.310 nan 0.000 0.477 45 L N 2.293 123.183 121.223 -0.555 0.000 2.141 45 L HA -0.060 1.322 4.340 -4.930 0.000 0.209 45 L C 3.132 179.432 176.870 -0.951 0.000 1.094 45 L CA 1.295 55.808 54.840 -0.546 0.000 0.763 45 L CB -0.794 40.979 42.059 -0.477 0.000 0.908 45 L HN 0.612 nan 8.230 nan 0.000 0.437 46 S N -0.591 114.245 115.700 -1.440 0.000 2.382 46 S HA -0.224 1.288 4.470 -4.930 0.000 0.228 46 S C 1.717 175.957 174.600 -0.598 0.000 1.027 46 S CA 1.262 58.580 58.200 -1.471 0.000 0.991 46 S CB -0.268 62.255 63.200 -1.129 0.000 0.823 46 S HN 0.480 nan 8.310 nan 0.000 0.469 47 E N 1.134 121.080 120.200 -0.424 0.000 2.158 47 E HA -0.037 1.355 4.350 -4.930 0.000 0.191 47 E C 2.134 178.604 176.600 -0.217 0.000 0.982 47 E CA 0.908 57.161 56.400 -0.245 0.000 0.823 47 E CB -0.070 29.522 29.700 -0.180 0.000 0.766 47 E HN 0.692 nan 8.360 nan 0.000 0.468 48 K N 0.253 120.496 120.400 -0.262 0.000 2.031 48 K HA -0.084 1.278 4.320 -4.930 0.000 0.205 48 K C 0.104 176.481 176.600 -0.372 0.000 1.049 48 K CA 0.849 56.950 56.287 -0.310 0.000 0.939 48 K CB 0.072 32.354 32.500 -0.363 0.000 0.717 48 K HN 0.035 nan 8.250 nan 0.000 0.438 49 Y N 1.991 122.233 120.300 -0.096 0.000 2.724 49 Y HA 0.071 1.602 4.550 -5.031 0.000 0.332 49 Y C 1.214 177.152 175.900 0.063 0.000 1.276 49 Y CA -0.381 57.747 58.100 0.047 0.000 1.597 49 Y CB 0.529 39.121 38.460 0.221 0.000 1.584 49 Y HN 0.196 nan 8.280 nan 0.000 0.478 50 S N -0.833 114.901 115.700 0.057 0.000 2.469 50 S HA -0.201 1.311 4.470 -4.930 0.000 0.238 50 S C 0.974 175.630 174.600 0.093 0.000 0.998 50 S CA 1.362 59.588 58.200 0.043 0.000 0.957 50 S CB -0.287 62.907 63.200 -0.009 0.000 0.764 50 S HN 0.726 nan 8.310 nan 0.000 0.514 51 N N 0.224 119.006 118.700 0.137 0.000 2.230 51 N HA 0.285 2.067 4.740 -4.930 0.000 0.202 51 N C -0.961 174.626 175.510 0.129 0.000 1.119 51 N CA -0.154 52.964 53.050 0.114 0.000 0.851 51 N CB 0.945 39.488 38.487 0.092 0.000 0.990 51 N HN 0.179 nan 8.380 nan 0.000 0.497 52 V N 1.516 121.546 119.914 0.194 0.000 2.581 52 V HA 0.385 1.547 4.120 -4.930 0.000 0.303 52 V C -0.064 176.110 176.094 0.132 0.000 1.041 52 V CA -0.805 61.562 62.300 0.113 0.000 0.907 52 V CB 2.359 34.222 31.823 0.066 0.000 0.994 52 V HN 0.088 nan 8.190 nan 0.000 0.442 53 I N 4.141 124.703 120.570 -0.013 0.000 2.304 53 I HA 0.368 1.580 4.170 -4.930 0.000 0.291 53 I C -1.022 175.044 176.117 -0.084 0.000 1.018 53 I CA -0.005 61.311 61.300 0.026 0.000 1.260 53 I CB 0.673 38.683 38.000 0.016 0.000 1.390 53 I HN 0.411 nan 8.210 nan 0.000 0.475 54 F N 6.981 126.865 119.950 -0.110 0.000 2.427 54 F HA 0.555 4.829 4.527 -0.422 0.000 0.346 54 F C 0.034 175.793 175.800 -0.068 0.000 1.120 54 F CA -0.453 57.449 58.000 -0.163 0.000 1.033 54 F CB 1.149 39.828 39.000 -0.535 0.000 1.126 54 F HN 0.160 nan 8.300 nan 0.000 0.462 55 L N 2.577 123.901 121.223 0.168 0.000 2.341 55 L HA 0.604 1.986 4.340 -4.930 0.000 0.267 55 L C -0.610 176.272 176.870 0.019 0.000 1.009 55 L CA -0.857 53.995 54.840 0.019 0.000 0.819 55 L CB 2.485 44.449 42.059 -0.159 0.000 1.323 55 L HN 0.536 nan 8.230 nan 0.000 0.425 56 E N 1.271 121.404 120.200 -0.111 0.000 2.248 56 E HA 0.591 1.983 4.350 -4.930 0.000 0.267 56 E C -1.914 174.470 176.600 -0.362 0.000 0.877 56 E CA -0.627 55.628 56.400 -0.241 0.000 0.759 56 E CB 2.752 32.404 29.700 -0.079 0.000 1.182 56 E HN 0.315 nan 8.360 nan 0.000 0.418 57 V N 4.161 123.766 119.914 -0.515 0.000 2.444 57 V HA 0.168 1.331 4.120 -4.930 0.000 0.294 57 V C -0.318 175.627 176.094 -0.248 0.000 1.022 57 V CA -0.860 61.180 62.300 -0.433 0.000 0.850 57 V CB 1.626 33.057 31.823 -0.653 0.000 0.992 57 V HN 0.712 nan 8.190 nan 0.000 0.426 58 D N 3.735 124.051 120.400 -0.141 0.000 2.336 58 D HA 0.107 1.789 4.640 -4.930 0.000 0.249 58 D C 1.149 177.436 176.300 -0.023 0.000 1.213 58 D CA -0.166 53.785 54.000 -0.081 0.000 0.870 58 D CB 2.112 42.883 40.800 -0.049 0.000 1.076 58 D HN 0.470 nan 8.370 nan 0.000 0.483 59 V N 1.724 121.637 119.914 -0.003 0.000 2.626 59 V HA -0.127 1.035 4.120 -4.930 0.000 0.252 59 V C 1.334 177.470 176.094 0.071 0.000 1.067 59 V CA 1.170 63.500 62.300 0.051 0.000 1.081 59 V CB -0.172 31.679 31.823 0.047 0.000 0.686 59 V HN 0.404 nan 8.190 nan 0.000 0.468 60 D N 0.560 121.012 120.400 0.088 0.000 2.194 60 D HA -0.128 1.554 4.640 -4.930 0.000 0.204 60 D C 1.801 178.145 176.300 0.074 0.000 0.964 60 D CA 1.837 55.908 54.000 0.120 0.000 0.846 60 D CB 0.017 40.933 40.800 0.193 0.000 0.962 60 D HN 0.609 nan 8.370 nan 0.000 0.490 61 D N -0.098 120.333 120.400 0.051 0.000 2.137 61 D HA -0.070 1.612 4.640 -4.930 0.000 0.202 61 D C 0.373 176.691 176.300 0.030 0.000 0.970 61 D CA 0.578 54.598 54.000 0.034 0.000 0.837 61 D CB 0.200 41.011 40.800 0.019 0.000 0.981 61 D HN 0.032 nan 8.370 nan 0.000 0.475 62 C N 2.113 121.431 119.300 0.030 0.000 2.572 62 C HA 0.337 1.839 4.460 -4.930 0.000 0.428 62 C C 1.497 176.520 174.990 0.056 0.000 1.269 62 C CA -0.663 58.376 59.018 0.035 0.000 1.640 62 C CB -0.948 26.803 27.740 0.019 0.000 1.977 62 C HN 0.312 nan 8.230 nan 0.000 0.571 63 Q N 1.403 121.233 119.800 0.051 0.000 2.119 63 Q HA -0.177 1.205 4.340 -4.930 0.000 0.201 63 Q C 1.903 177.934 176.000 0.051 0.000 0.972 63 Q CA 1.804 57.638 55.803 0.051 0.000 0.847 63 Q CB 0.086 28.849 28.738 0.043 0.000 0.903 63 Q HN 0.805 nan 8.270 nan 0.000 0.433 64 D N 0.192 120.622 120.400 0.051 0.000 2.144 64 D HA -0.126 1.556 4.640 -4.930 0.000 0.200 64 D C 1.858 178.204 176.300 0.077 0.000 0.978 64 D CA 0.974 55.006 54.000 0.052 0.000 0.833 64 D CB -0.508 40.319 40.800 0.045 0.000 0.961 64 D HN 0.097 nan 8.370 nan 0.000 0.470 65 V N 1.500 121.477 119.914 0.105 0.000 2.358 65 V HA -0.170 0.992 4.120 -4.930 0.000 0.246 65 V C 2.923 179.128 176.094 0.186 0.000 1.047 65 V CA 1.792 64.197 62.300 0.176 0.000 1.035 65 V CB -0.992 30.946 31.823 0.192 0.000 0.658 65 V HN 0.386 nan 8.190 nan 0.000 0.452 66 A N -0.535 122.366 122.820 0.134 0.000 1.902 66 A HA -0.244 1.119 4.320 -4.930 0.000 0.217 66 A C 2.570 180.144 177.584 -0.016 0.000 1.181 66 A CA 2.278 54.348 52.037 0.054 0.000 0.623 66 A CB -0.791 18.242 19.000 0.056 0.000 0.818 66 A HN 0.489 nan 8.150 nan 0.000 0.443 67 S N -0.639 115.071 115.700 0.017 0.000 2.348 67 S HA -0.227 1.285 4.470 -4.930 0.000 0.221 67 S C 2.033 176.633 174.600 0.001 0.000 1.033 67 S CA 1.744 59.946 58.200 0.003 0.000 1.010 67 S CB -0.349 62.861 63.200 0.016 0.000 0.891 67 S HN 0.689 nan 8.310 nan 0.000 0.442 68 E N -0.160 120.059 120.200 0.031 0.000 2.274 68 E HA -0.008 1.384 4.350 -4.930 0.000 0.194 68 E C 1.485 178.104 176.600 0.032 0.000 0.996 68 E CA 0.914 57.335 56.400 0.035 0.000 0.840 68 E CB -0.102 29.630 29.700 0.054 0.000 0.772 68 E HN 0.501 nan 8.360 nan 0.000 0.491 69 S N 0.396 116.106 115.700 0.018 0.000 2.562 69 S HA -0.011 1.501 4.470 -4.930 0.000 0.221 69 S C -0.047 174.458 174.600 -0.159 0.000 0.975 69 S CA 0.440 58.607 58.200 -0.054 0.000 0.918 69 S CB -0.003 63.101 63.200 -0.161 0.000 0.772 69 S HN 0.340 nan 8.310 nan 0.000 0.531 70 E N 0.101 120.229 120.200 -0.119 0.000 2.637 70 E HA -0.142 1.251 4.350 -4.930 0.000 0.265 70 E C -0.699 175.805 176.600 -0.160 0.000 1.073 70 E CA -0.013 56.323 56.400 -0.106 0.000 0.778 70 E CB -1.958 27.702 29.700 -0.066 0.000 1.362 70 E HN 0.242 nan 8.360 nan 0.000 0.413 71 V N 0.971 120.739 119.914 -0.243 0.000 2.655 71 V HA -0.020 1.142 4.120 -4.930 0.000 0.300 71 V C 1.344 177.358 176.094 -0.134 0.000 1.044 71 V CA 1.615 63.756 62.300 -0.264 0.000 1.095 71 V CB 1.014 32.618 31.823 -0.365 0.000 0.952 71 V HN 0.387 nan 8.190 nan 0.000 0.485 72 K N 1.723 122.062 120.400 -0.101 0.000 2.562 72 K HA 0.399 1.761 4.320 -4.930 0.000 0.201 72 K C 0.026 176.606 176.600 -0.034 0.000 1.131 72 K CA -0.015 56.243 56.287 -0.048 0.000 1.059 72 K CB 0.879 33.361 32.500 -0.030 0.000 0.913 72 K HN 0.669 nan 8.250 nan 0.000 0.563 73 S N -0.015 115.647 115.700 -0.062 0.000 2.615 73 S HA 0.763 2.275 4.470 -4.930 0.000 0.269 73 S C -1.445 173.089 174.600 -0.109 0.000 1.161 73 S CA -0.969 57.199 58.200 -0.055 0.000 0.817 73 S CB 1.402 64.585 63.200 -0.029 0.000 1.131 73 S HN 0.075 nan 8.310 nan 0.000 0.467 74 M N 1.722 121.246 119.600 -0.127 0.000 2.433 74 M HA 0.597 2.119 4.480 -4.930 0.000 0.290 74 M C -2.912 173.277 176.300 -0.186 0.000 1.173 74 M CA -1.524 53.653 55.300 -0.205 0.000 0.905 74 M CB 2.528 34.963 32.600 -0.275 0.000 1.692 74 M HN 0.548 nan 8.290 nan 0.000 0.462 75 P HA 0.252 nan 4.420 nan 0.000 0.275 75 P C -0.983 176.020 177.300 -0.496 0.000 1.227 75 P CA -0.191 62.646 63.100 -0.438 0.000 0.781 75 P CB 0.684 32.064 31.700 -0.533 0.000 0.906 76 T N 3.339 117.569 114.554 -0.541 0.000 2.797 76 T HA 0.508 1.900 4.350 -4.930 0.000 0.279 76 T C -0.532 173.793 174.700 -0.625 0.000 0.991 76 T CA -0.035 61.793 62.100 -0.453 0.000 0.979 76 T CB 0.132 68.851 68.868 -0.249 0.000 0.943 76 T HN 0.108 nan 8.240 nan 0.000 0.444 77 F N 2.465 122.206 119.950 -0.348 0.000 2.427 77 F HA 0.458 2.032 4.527 -4.922 0.000 0.346 77 F C 0.803 176.460 175.800 -0.238 0.000 1.120 77 F CA -0.864 56.899 58.000 -0.395 0.000 1.033 77 F CB 1.366 39.985 39.000 -0.636 0.000 1.126 77 F HN 0.326 nan 8.300 nan 0.000 0.462 78 Q N 2.858 122.652 119.800 -0.010 0.000 2.345 78 Q HA 0.604 1.986 4.340 -4.930 0.000 0.268 78 Q C -1.564 174.311 176.000 -0.209 0.000 1.054 78 Q CA -0.874 54.957 55.803 0.046 0.000 0.835 78 Q CB 2.633 31.546 28.738 0.292 0.000 1.339 78 Q HN 0.476 nan 8.270 nan 0.000 0.447 79 F N 1.413 121.304 119.950 -0.099 0.000 2.507 79 F HA 0.543 2.104 4.527 -4.943 0.000 0.325 79 F C -0.738 174.891 175.800 -0.286 0.000 1.116 79 F CA -0.607 57.363 58.000 -0.050 0.000 0.930 79 F CB 1.080 40.066 39.000 -0.024 0.000 1.146 79 F HN 0.381 nan 8.300 nan 0.000 0.447 80 F N 2.326 122.383 119.950 0.178 0.000 2.563 80 F HA 0.629 2.191 4.527 -4.942 0.000 0.316 80 F C -0.316 175.536 175.800 0.086 0.000 1.076 80 F CA -1.045 57.023 58.000 0.115 0.000 0.921 80 F CB 2.044 41.096 39.000 0.085 0.000 1.209 80 F HN 0.103 nan 8.300 nan 0.000 0.462 81 K N 2.222 122.761 120.400 0.233 0.000 2.601 81 K HA 0.261 1.623 4.320 -4.930 0.000 0.249 81 K C -0.701 175.973 176.600 0.123 0.000 0.966 81 K CA -0.789 55.584 56.287 0.143 0.000 0.827 81 K CB 1.971 34.525 32.500 0.089 0.000 1.178 81 K HN 0.623 nan 8.250 nan 0.000 0.437 82 K N 0.914 121.373 120.400 0.098 0.000 3.077 82 K HA -0.275 1.087 4.320 -4.930 0.000 0.264 82 K C 0.655 177.300 176.600 0.075 0.000 1.008 82 K CA 0.784 57.112 56.287 0.068 0.000 0.740 82 K CB -1.581 30.949 32.500 0.049 0.000 1.273 82 K HN 1.178 nan 8.250 nan 0.000 0.477 83 G N -0.009 108.852 108.800 0.101 0.000 2.205 83 G HA2 -0.397 0.605 3.960 -4.930 0.000 0.261 83 G HA3 -0.397 0.605 3.960 -4.930 0.000 0.261 83 G C -0.056 174.968 174.900 0.206 0.000 0.980 83 G CA 0.709 45.858 45.100 0.082 0.000 0.632 83 G HN 0.522 nan 8.290 nan 0.000 0.533 84 Q N 0.417 120.352 119.800 0.223 0.000 2.256 84 Q HA 0.547 1.929 4.340 -4.930 0.000 0.257 84 Q C 0.064 176.144 176.000 0.133 0.000 0.936 84 Q CA -0.766 55.141 55.803 0.173 0.000 0.903 84 Q CB 0.713 29.499 28.738 0.080 0.000 1.263 84 Q HN 0.283 nan 8.270 nan 0.000 0.440 85 K N 3.063 123.432 120.400 -0.051 0.000 2.349 85 K HA 0.118 1.480 4.320 -4.930 0.000 0.288 85 K C 0.355 176.837 176.600 -0.197 0.000 1.058 85 K CA -0.073 55.930 56.287 -0.474 0.000 0.953 85 K CB 0.560 32.776 32.500 -0.474 0.000 0.997 85 K HN 0.593 nan 8.250 nan 0.000 0.477 86 V N 0.716 120.538 119.914 -0.155 0.000 3.528 86 V HA 0.470 1.632 4.120 -4.930 0.000 0.294 86 V C 0.441 176.514 176.094 -0.036 0.000 1.404 86 V CA 0.271 62.538 62.300 -0.054 0.000 1.065 86 V CB 0.303 32.117 31.823 -0.015 0.000 0.904 86 V HN 0.715 nan 8.190 nan 0.000 0.435 87 G N -0.288 108.518 108.800 0.010 0.000 2.601 87 G HA2 0.631 1.633 3.960 -4.930 0.000 0.291 87 G HA3 0.631 1.633 3.960 -4.930 0.000 0.291 87 G C -1.903 173.154 174.900 0.261 0.000 1.456 87 G CA -0.280 44.860 45.100 0.066 0.000 0.804 87 G HN 0.333 nan 8.290 nan 0.000 0.499 88 E N -0.821 119.548 120.200 0.281 0.000 2.422 88 E HA 0.597 1.989 4.350 -4.930 0.000 0.289 88 E C -1.682 175.146 176.600 0.379 0.000 0.985 88 E CA -0.885 55.701 56.400 0.310 0.000 0.812 88 E CB 1.917 31.691 29.700 0.124 0.000 1.226 88 E HN 0.954 nan 8.360 nan 0.000 0.419 89 F N -0.012 120.110 119.950 0.286 0.000 2.741 89 F HA 0.791 2.351 4.527 -4.945 0.000 0.313 89 F C -1.547 174.398 175.800 0.241 0.000 1.153 89 F CA -0.736 57.391 58.000 0.211 0.000 0.931 89 F CB 1.538 40.652 39.000 0.190 0.000 1.335 89 F HN 0.194 nan 8.300 nan 0.000 0.460 90 S N 0.176 116.039 115.700 0.272 0.000 2.542 90 S HA 0.927 2.439 4.470 -4.930 0.000 0.293 90 S C -0.327 174.456 174.600 0.305 0.000 1.089 90 S CA -0.314 57.958 58.200 0.120 0.000 0.961 90 S CB 1.374 64.603 63.200 0.048 0.000 1.062 90 S HN 1.797 nan 8.310 nan 0.000 0.483 91 G N 0.537 109.472 108.800 0.224 0.000 2.484 91 G HA2 0.359 1.361 3.960 -4.930 0.000 0.685 91 G HA3 0.359 1.361 3.960 -4.930 0.000 0.685 91 G C -0.402 174.725 174.900 0.378 0.000 1.294 91 G CA -0.492 44.760 45.100 0.254 0.000 0.879 91 G HN 1.177 nan 8.290 nan 0.000 0.646 92 A N 0.473 123.444 122.820 0.253 0.000 3.077 92 A HA 0.521 1.883 4.320 -4.930 0.000 0.255 92 A C 0.666 178.369 177.584 0.199 0.000 1.728 92 A CA 0.424 52.613 52.037 0.253 0.000 1.383 92 A CB -0.817 18.271 19.000 0.146 0.000 1.097 92 A HN 0.843 nan 8.150 nan 0.000 0.634 93 N N 0.485 119.348 118.700 0.272 0.000 2.678 93 N HA 0.178 1.960 4.740 -4.930 0.000 0.231 93 N C 0.959 176.518 175.510 0.082 0.000 1.038 93 N CA -0.443 52.687 53.050 0.133 0.000 0.932 93 N CB 0.308 38.865 38.487 0.117 0.000 1.176 93 N HN 0.396 nan 8.380 nan 0.000 0.511 94 K N 1.469 121.834 120.400 -0.058 0.000 2.147 94 K HA -0.156 1.206 4.320 -4.930 0.000 0.205 94 K C 0.967 177.546 176.600 -0.036 0.000 1.049 94 K CA 1.259 57.421 56.287 -0.207 0.000 0.936 94 K CB 0.190 32.168 32.500 -0.871 0.000 0.722 94 K HN 0.504 nan 8.250 nan 0.000 0.446 95 E N 1.015 121.173 120.200 -0.070 0.000 2.072 95 E HA -0.143 1.249 4.350 -4.930 0.000 0.191 95 E C 1.824 178.395 176.600 -0.049 0.000 0.985 95 E CA 1.171 57.551 56.400 -0.034 0.000 0.801 95 E CB 0.036 29.702 29.700 -0.058 0.000 0.750 95 E HN 0.156 nan 8.360 nan 0.000 0.452 96 K N 0.182 120.499 120.400 -0.138 0.000 2.097 96 K HA -0.122 1.240 4.320 -4.930 0.000 0.205 96 K C 1.998 178.451 176.600 -0.246 0.000 1.050 96 K CA 0.655 56.745 56.287 -0.329 0.000 0.938 96 K CB -0.103 32.007 32.500 -0.650 0.000 0.718 96 K HN 0.053 nan 8.250 nan 0.000 0.442 97 L N 1.925 123.173 121.223 0.042 0.000 1.970 97 L HA -0.195 1.187 4.340 -4.930 0.000 0.212 97 L C 2.132 179.112 176.870 0.184 0.000 1.071 97 L CA 2.020 57.025 54.840 0.276 0.000 0.751 97 L CB -0.659 41.534 42.059 0.224 0.000 0.889 97 L HN 0.270 nan 8.230 nan 0.000 0.432 98 E N -1.028 119.291 120.200 0.198 0.000 2.106 98 E HA -0.192 1.200 4.350 -4.930 0.000 0.192 98 E C 2.055 178.667 176.600 0.020 0.000 0.984 98 E CA 0.974 57.453 56.400 0.131 0.000 0.806 98 E CB -0.141 29.719 29.700 0.267 0.000 0.750 98 E HN 0.635 nan 8.360 nan 0.000 0.458 99 A N 0.140 122.958 122.820 -0.003 0.000 1.898 99 A HA -0.145 1.217 4.320 -4.930 0.000 0.216 99 A C 2.342 179.857 177.584 -0.115 0.000 1.181 99 A CA 1.871 53.875 52.037 -0.055 0.000 0.620 99 A CB -0.814 18.140 19.000 -0.078 0.000 0.819 99 A HN 0.287 nan 8.150 nan 0.000 0.442 100 T N 0.426 114.881 114.554 -0.165 0.000 2.788 100 T HA -0.086 1.306 4.350 -4.930 0.000 0.268 100 T C 1.773 176.283 174.700 -0.316 0.000 1.044 100 T CA 1.417 63.323 62.100 -0.323 0.000 1.139 100 T CB -0.429 68.146 68.868 -0.488 0.000 0.867 100 T HN 0.422 nan 8.240 nan 0.000 0.454 101 I N 1.697 122.188 120.570 -0.131 0.000 2.099 101 I HA -0.254 0.958 4.170 -4.930 0.000 0.239 101 I C 2.472 178.505 176.117 -0.140 0.000 1.066 101 I CA 1.162 62.398 61.300 -0.106 0.000 1.324 101 I CB -0.451 37.407 38.000 -0.237 0.000 1.037 101 I HN 0.167 nan 8.210 nan 0.000 0.401 102 N N 0.724 119.346 118.700 -0.130 0.000 2.061 102 N HA -0.228 1.554 4.740 -4.930 0.000 0.193 102 N C 1.828 177.312 175.510 -0.044 0.000 1.030 102 N CA 1.532 54.554 53.050 -0.047 0.000 0.856 102 N CB -0.371 38.114 38.487 -0.003 0.000 1.023 102 N HN 0.392 nan 8.380 nan 0.000 0.424 103 E N 0.001 120.152 120.200 -0.082 0.000 2.107 103 E HA 0.078 1.470 4.350 -4.930 0.000 0.191 103 E C 1.557 178.111 176.600 -0.076 0.000 0.982 103 E CA 0.483 56.835 56.400 -0.079 0.000 0.809 103 E CB 0.044 29.679 29.700 -0.109 0.000 0.756 103 E HN 0.287 nan 8.360 nan 0.000 0.459 104 L N -0.293 120.870 121.223 -0.100 0.000 2.592 104 L HA 0.180 1.562 4.340 -4.930 0.000 0.227 104 L C -0.147 176.713 176.870 -0.016 0.000 1.127 104 L CA -0.237 54.560 54.840 -0.072 0.000 0.884 104 L CB 0.538 42.526 42.059 -0.118 0.000 1.065 104 L HN -0.075 nan 8.230 nan 0.000 0.457 105 V N 0.000 119.907 119.914 -0.011 0.000 2.409 105 V HA 0.000 1.162 4.120 -4.930 0.000 0.244 105 V CA 0.000 62.309 62.300 0.015 0.000 1.235 105 V CB 0.000 31.838 31.823 0.025 0.000 1.184 105 V HN 0.000 nan 8.190 nan 0.000 0.556