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 1j5e_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSKR DATA SEQUENCE GGKA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.300 177.300 0.001 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 2 P CB 0.000 31.701 31.700 0.001 0.000 0.726 3 K N 1.802 122.201 120.400 -0.002 0.000 2.436 3 K HA 0.129 4.449 4.320 -0.000 0.000 0.282 3 K C 0.395 177.009 176.600 0.023 0.000 1.044 3 K CA -0.264 56.022 56.287 -0.002 0.000 1.028 3 K CB 0.547 33.040 32.500 -0.012 0.000 0.919 3 K HN 0.260 nan 8.250 nan 0.000 0.474 4 K N 2.498 122.926 120.400 0.047 0.000 2.511 4 K HA -0.018 4.302 4.320 -0.000 0.000 0.280 4 K C -0.872 175.780 176.600 0.087 0.000 1.008 4 K CA 0.182 56.512 56.287 0.072 0.000 1.050 4 K CB 0.446 33.017 32.500 0.119 0.000 0.889 4 K HN 0.239 nan 8.250 nan 0.000 0.484 5 V N 6.553 126.479 119.914 0.020 0.000 2.555 5 V HA 0.504 4.624 4.120 -0.000 0.000 0.302 5 V C -0.195 175.846 176.094 -0.089 0.000 1.038 5 V CA -0.853 61.436 62.300 -0.017 0.000 0.887 5 V CB 1.229 33.042 31.823 -0.016 0.000 0.991 5 V HN 0.654 nan 8.190 nan 0.000 0.434 6 L N 2.926 124.046 121.223 -0.173 0.000 2.327 6 L HA 0.774 5.114 4.340 -0.000 0.000 0.258 6 L C -0.322 176.432 176.870 -0.194 0.000 1.024 6 L CA -0.475 54.225 54.840 -0.233 0.000 0.825 6 L CB 2.864 44.647 42.059 -0.462 0.000 1.386 6 L HN 0.562 nan 8.230 nan 0.000 0.417 7 T N 0.255 114.719 114.554 -0.151 0.000 2.848 7 T HA 0.775 5.125 4.350 -0.000 0.000 0.285 7 T C -0.147 174.493 174.700 -0.100 0.000 0.995 7 T CA -0.569 61.464 62.100 -0.112 0.000 0.970 7 T CB 1.986 70.813 68.868 -0.068 0.000 0.976 7 T HN 0.878 nan 8.240 nan 0.000 0.441 8 G N 0.865 109.608 108.800 -0.095 0.000 2.706 8 G HA2 0.651 4.611 3.960 -0.000 0.000 0.307 8 G HA3 0.651 4.611 3.960 -0.000 0.000 0.307 8 G C -1.703 173.157 174.900 -0.066 0.000 1.307 8 G CA -0.584 44.472 45.100 -0.073 0.000 0.790 8 G HN 0.712 nan 8.290 nan 0.000 0.503 9 V N -0.249 119.626 119.914 -0.066 0.000 2.715 9 V HA 0.553 4.673 4.120 -0.000 0.000 0.310 9 V C 0.035 176.082 176.094 -0.079 0.000 1.054 9 V CA -0.839 61.426 62.300 -0.058 0.000 0.928 9 V CB 1.857 33.651 31.823 -0.047 0.000 1.007 9 V HN 0.568 nan 8.190 nan 0.000 0.437 10 V N 4.147 124.030 119.914 -0.051 0.000 2.387 10 V HA 0.080 4.200 4.120 -0.000 0.000 0.260 10 V C 1.012 177.067 176.094 -0.064 0.000 1.054 10 V CA 0.360 62.631 62.300 -0.048 0.000 0.967 10 V CB 1.061 32.887 31.823 0.005 0.000 1.036 10 V HN 0.845 nan 8.190 nan 0.000 0.481 11 V N 1.810 121.641 119.914 -0.140 0.000 3.647 11 V HA 0.373 4.493 4.120 -0.000 0.000 0.279 11 V C 0.671 176.735 176.094 -0.051 0.000 1.314 11 V CA 0.653 62.854 62.300 -0.165 0.000 1.125 11 V CB 0.504 31.974 31.823 -0.588 0.000 0.907 11 V HN 0.689 nan 8.190 nan 0.000 0.434 12 S N -0.085 115.594 115.700 -0.036 0.000 2.603 12 S HA 0.480 4.950 4.470 -0.000 0.000 0.274 12 S C -0.875 173.739 174.600 0.023 0.000 1.168 12 S CA -0.190 58.020 58.200 0.016 0.000 0.963 12 S CB 1.939 65.154 63.200 0.026 0.000 1.078 12 S HN 0.393 nan 8.310 nan 0.000 0.477 13 D N 2.929 123.349 120.400 0.034 0.000 2.571 13 D HA 0.297 4.937 4.640 -0.000 0.000 0.239 13 D C 0.739 177.061 176.300 0.037 0.000 1.267 13 D CA -0.048 53.975 54.000 0.038 0.000 0.823 13 D CB 0.346 41.168 40.800 0.038 0.000 1.056 13 D HN 0.599 nan 8.370 nan 0.000 0.494 14 K N -0.389 120.033 120.400 0.038 0.000 2.525 14 K HA 0.138 4.458 4.320 -0.000 0.000 0.192 14 K C 0.797 177.419 176.600 0.036 0.000 1.029 14 K CA 0.469 56.777 56.287 0.036 0.000 1.029 14 K CB 0.425 32.947 32.500 0.038 0.000 0.814 14 K HN 0.229 nan 8.250 nan 0.000 0.503 15 M N 0.211 119.836 119.600 0.041 0.000 2.762 15 M HA 0.197 4.677 4.480 -0.000 0.000 0.306 15 M C -0.483 175.846 176.300 0.048 0.000 1.223 15 M CA -0.739 54.588 55.300 0.044 0.000 0.896 15 M CB 1.878 34.509 32.600 0.051 0.000 1.684 15 M HN -0.145 nan 8.290 nan 0.000 0.491 16 Q N 0.935 120.765 119.800 0.051 0.000 2.288 16 Q HA 0.215 4.555 4.340 -0.000 0.000 0.258 16 Q C -0.439 175.607 176.000 0.076 0.000 0.957 16 Q CA -0.128 55.707 55.803 0.053 0.000 0.919 16 Q CB 0.691 29.458 28.738 0.048 0.000 1.185 16 Q HN 0.490 nan 8.270 nan 0.000 0.408 17 K N -0.011 120.428 120.400 0.064 0.000 3.104 17 K HA -0.203 4.117 4.320 -0.000 0.000 0.285 17 K C -0.672 175.997 176.600 0.114 0.000 1.136 17 K CA 1.095 57.419 56.287 0.062 0.000 0.842 17 K CB -1.562 31.010 32.500 0.119 0.000 1.217 17 K HN 0.664 nan 8.250 nan 0.000 0.467 18 T N -0.283 114.335 114.554 0.108 0.000 2.909 18 T HA 0.619 4.969 4.350 -0.000 0.000 0.299 18 T C -0.328 174.420 174.700 0.080 0.000 1.073 18 T CA -0.570 61.603 62.100 0.121 0.000 0.999 18 T CB 2.614 71.554 68.868 0.119 0.000 1.098 18 T HN 0.132 nan 8.240 nan 0.000 0.477 19 V N -1.079 118.877 119.914 0.070 0.000 3.007 19 V HA 0.834 4.954 4.120 -0.000 0.000 0.311 19 V C -0.560 175.550 176.094 0.026 0.000 1.120 19 V CA -0.967 61.359 62.300 0.044 0.000 0.980 19 V CB 1.978 33.824 31.823 0.039 0.000 1.033 19 V HN 0.852 nan 8.190 nan 0.000 0.429 20 T N 2.582 117.136 114.554 -0.001 0.000 2.781 20 T HA 0.576 4.926 4.350 -0.000 0.000 0.305 20 T C -0.215 174.442 174.700 -0.072 0.000 1.001 20 T CA -0.215 61.866 62.100 -0.031 0.000 0.950 20 T CB 0.897 69.730 68.868 -0.060 0.000 0.955 20 T HN 0.681 nan 8.240 nan 0.000 0.471 21 V N 4.870 124.757 119.914 -0.044 0.000 2.407 21 V HA 0.358 4.478 4.120 -0.000 0.000 0.278 21 V C -0.013 176.049 176.094 -0.052 0.000 1.037 21 V CA -0.893 61.369 62.300 -0.064 0.000 0.900 21 V CB 1.399 33.180 31.823 -0.071 0.000 0.983 21 V HN 0.655 nan 8.190 nan 0.000 0.459 22 L N 7.417 128.575 121.223 -0.109 0.000 2.314 22 L HA 0.464 4.804 4.340 -0.000 0.000 0.275 22 L C -0.173 176.677 176.870 -0.033 0.000 1.068 22 L CA 0.195 54.971 54.840 -0.108 0.000 0.894 22 L CB 0.915 42.835 42.059 -0.231 0.000 1.275 22 L HN 0.441 nan 8.230 nan 0.000 0.432 23 V N 4.540 124.482 119.914 0.046 0.000 2.470 23 V HA 0.210 4.330 4.120 -0.000 0.000 0.276 23 V C 0.659 176.784 176.094 0.052 0.000 1.040 23 V CA -0.328 61.996 62.300 0.041 0.000 1.008 23 V CB 0.801 32.669 31.823 0.074 0.000 0.990 23 V HN 0.701 nan 8.190 nan 0.000 0.477 24 E N 4.382 124.597 120.200 0.026 0.000 2.283 24 E HA 0.640 4.990 4.350 -0.000 0.000 0.271 24 E C -0.136 176.496 176.600 0.054 0.000 1.031 24 E CA -0.713 55.711 56.400 0.040 0.000 0.868 24 E CB 1.246 30.961 29.700 0.025 0.000 1.094 24 E HN 0.652 nan 8.360 nan 0.000 0.401 25 R N 1.681 122.229 120.500 0.081 0.000 2.707 25 R HA 0.293 4.633 4.340 -0.000 0.000 0.272 25 R C -1.358 175.024 176.300 0.138 0.000 1.011 25 R CA -0.443 55.728 56.100 0.118 0.000 0.893 25 R CB 1.380 31.775 30.300 0.159 0.000 1.233 25 R HN 0.532 nan 8.270 nan 0.000 0.464 26 Q N 2.299 122.194 119.800 0.159 0.000 2.484 26 Q HA 0.641 4.981 4.340 -0.000 0.000 0.285 26 Q C -1.343 174.807 176.000 0.250 0.000 1.097 26 Q CA -0.910 54.946 55.803 0.088 0.000 0.802 26 Q CB 2.850 31.601 28.738 0.021 0.000 1.444 26 Q HN 0.582 nan 8.270 nan 0.000 0.429 27 F N -2.669 117.297 119.950 0.027 0.000 2.919 27 F HA 0.421 4.948 4.527 -0.000 0.000 0.330 27 F C -3.243 172.580 175.800 0.039 0.000 1.136 27 F CA -1.847 56.167 58.000 0.024 0.000 0.901 27 F CB 0.425 39.431 39.000 0.011 0.000 1.321 27 F HN 0.215 nan 8.300 nan 0.000 0.449 28 P HA 0.114 nan 4.420 nan 0.000 0.287 28 P C -0.788 176.708 177.300 0.326 0.000 1.281 28 P CA 0.178 63.392 63.100 0.189 0.000 0.781 28 P CB 0.962 32.756 31.700 0.157 0.000 0.903 29 H N 6.898 126.039 119.070 0.117 0.000 3.070 29 H HA -0.006 4.550 4.556 -0.000 0.000 0.313 29 H C -1.032 174.364 175.328 0.113 0.000 0.997 29 H CA -0.712 55.435 56.048 0.166 0.000 1.438 29 H CB 0.645 30.472 29.762 0.109 0.000 1.455 29 H HN 0.313 nan 8.280 nan 0.000 0.575 30 P HA -0.194 nan 4.420 nan 0.000 0.218 30 P C 1.307 178.622 177.300 0.026 0.000 1.146 30 P CA 0.943 64.031 63.100 -0.019 0.000 0.813 30 P CB 0.479 32.107 31.700 -0.120 0.000 0.778 31 L N -2.747 118.554 121.223 0.130 0.000 2.624 31 L HA 0.239 4.579 4.340 -0.000 0.000 0.222 31 L C 2.028 178.764 176.870 -0.224 0.000 1.046 31 L CA 0.828 55.579 54.840 -0.149 0.000 0.872 31 L CB -0.589 41.199 42.059 -0.451 0.000 1.190 31 L HN -0.244 nan 8.230 nan 0.000 0.487 32 Y N -0.500 119.883 120.300 0.138 0.000 2.457 32 Y HA 0.384 4.934 4.550 -0.000 0.000 0.263 32 Y C 1.956 177.852 175.900 -0.007 0.000 1.164 32 Y CA 0.140 58.186 58.100 -0.091 0.000 1.274 32 Y CB 0.164 38.393 38.460 -0.386 0.000 1.097 32 Y HN 0.272 nan 8.280 nan 0.000 0.523 33 G N 1.341 110.252 108.800 0.186 0.000 2.542 33 G HA2 -0.479 3.481 3.960 -0.000 0.000 0.251 33 G HA3 -0.479 3.481 3.960 -0.000 0.000 0.251 33 G C 0.672 175.641 174.900 0.116 0.000 1.016 33 G CA 1.036 46.223 45.100 0.144 0.000 0.646 33 G HN 0.506 nan 8.290 nan 0.000 0.553 34 K N 0.647 121.102 120.400 0.093 0.000 2.440 34 K HA 0.418 4.738 4.320 -0.000 0.000 0.270 34 K C 0.168 176.779 176.600 0.019 0.000 0.980 34 K CA -0.142 56.170 56.287 0.041 0.000 0.953 34 K CB 0.913 33.419 32.500 0.010 0.000 0.925 34 K HN 0.258 nan 8.250 nan 0.000 0.497 35 V N 5.521 125.423 119.914 -0.021 0.000 2.415 35 V HA 0.128 4.248 4.120 -0.000 0.000 0.267 35 V C 0.585 176.587 176.094 -0.153 0.000 1.042 35 V CA -0.335 61.915 62.300 -0.083 0.000 1.000 35 V CB -0.799 30.994 31.823 -0.051 0.000 1.015 35 V HN 0.772 nan 8.190 nan 0.000 0.478 36 I N 2.503 122.880 120.570 -0.321 0.000 2.918 36 I HA 0.688 4.858 4.170 -0.000 0.000 0.316 36 I C -0.255 175.618 176.117 -0.407 0.000 1.001 36 I CA -0.865 60.240 61.300 -0.325 0.000 1.142 36 I CB 1.658 39.463 38.000 -0.326 0.000 1.356 36 I HN 0.510 nan 8.210 nan 0.000 0.524 37 K N 3.439 123.702 120.400 -0.229 0.000 2.668 37 K HA 0.454 4.774 4.320 -0.000 0.000 0.246 37 K C -1.203 175.382 176.600 -0.025 0.000 0.976 37 K CA -0.590 55.622 56.287 -0.125 0.000 0.902 37 K CB 1.833 34.297 32.500 -0.059 0.000 1.172 37 K HN 0.803 nan 8.250 nan 0.000 0.452 38 R N 0.577 121.110 120.500 0.055 0.000 2.719 38 R HA 0.526 4.866 4.340 -0.000 0.000 0.233 38 R C -0.890 175.471 176.300 0.102 0.000 1.257 38 R CA -0.097 56.071 56.100 0.113 0.000 1.109 38 R CB 1.440 31.867 30.300 0.210 0.000 1.447 38 R HN 0.781 nan 8.270 nan 0.000 0.537 39 S N -0.559 115.195 115.700 0.090 0.000 2.552 39 S HA 0.482 4.952 4.470 -0.000 0.000 0.272 39 S C -1.605 173.017 174.600 0.037 0.000 1.150 39 S CA -1.065 57.175 58.200 0.068 0.000 0.849 39 S CB 1.708 64.942 63.200 0.056 0.000 1.113 39 S HN 0.537 nan 8.310 nan 0.000 0.458 40 K N 0.795 121.199 120.400 0.008 0.000 2.469 40 K HA 0.523 4.843 4.320 -0.000 0.000 0.254 40 K C -1.568 174.921 176.600 -0.185 0.000 0.939 40 K CA -0.751 55.467 56.287 -0.115 0.000 0.812 40 K CB 1.722 34.105 32.500 -0.195 0.000 1.301 40 K HN 0.719 nan 8.250 nan 0.000 0.433 41 K N 2.789 123.029 120.400 -0.267 0.000 2.185 41 K HA 0.287 4.606 4.320 -0.000 0.000 0.269 41 K C -1.333 175.051 176.600 -0.360 0.000 0.987 41 K CA -0.639 55.517 56.287 -0.218 0.000 0.865 41 K CB 1.007 33.420 32.500 -0.146 0.000 1.090 41 K HN 0.373 nan 8.250 nan 0.000 0.450 42 Y N 1.738 121.975 120.300 -0.104 0.000 2.429 42 Y HA 0.331 4.881 4.550 -0.000 0.000 0.342 42 Y C 0.002 175.884 175.900 -0.029 0.000 1.004 42 Y CA -0.990 57.066 58.100 -0.074 0.000 1.075 42 Y CB 1.293 39.620 38.460 -0.223 0.000 1.214 42 Y HN 0.236 nan 8.280 nan 0.000 0.455 43 L N 3.746 125.074 121.223 0.175 0.000 2.260 43 L HA 0.685 5.025 4.340 -0.000 0.000 0.289 43 L C 0.011 176.989 176.870 0.180 0.000 1.057 43 L CA -0.647 54.270 54.840 0.130 0.000 0.811 43 L CB 0.626 42.745 42.059 0.101 0.000 1.184 43 L HN 0.731 nan 8.230 nan 0.000 0.429 44 A N 2.223 125.124 122.820 0.135 0.000 2.325 44 A HA 0.463 4.783 4.320 -0.000 0.000 0.333 44 A C -0.893 176.787 177.584 0.160 0.000 1.155 44 A CA -0.578 51.547 52.037 0.146 0.000 0.814 44 A CB 0.785 19.816 19.000 0.053 0.000 1.206 44 A HN 0.709 nan 8.150 nan 0.000 0.482 45 H N 0.890 119.992 119.070 0.053 0.000 2.819 45 H HA 0.402 4.958 4.556 -0.000 0.000 0.303 45 H C -1.149 174.212 175.328 0.054 0.000 1.058 45 H CA 0.222 56.298 56.048 0.048 0.000 1.471 45 H CB 0.773 30.560 29.762 0.041 0.000 1.480 45 H HN 0.526 nan 8.280 nan 0.000 0.517 46 D N 6.543 126.833 120.400 -0.183 0.000 2.441 46 D HA 0.229 4.869 4.640 -0.000 0.000 0.287 46 D C -2.063 174.097 176.300 -0.234 0.000 1.198 46 D CA -2.308 51.627 54.000 -0.108 0.000 0.894 46 D CB 1.085 41.942 40.800 0.094 0.000 1.070 46 D HN 0.344 nan 8.370 nan 0.000 0.499 47 P HA -0.133 nan 4.420 nan 0.000 0.213 47 P C 0.730 177.973 177.300 -0.095 0.000 1.170 47 P CA 1.225 64.161 63.100 -0.273 0.000 0.902 47 P CB 0.280 31.848 31.700 -0.221 0.000 0.789 48 E N -0.528 119.632 120.200 -0.067 0.000 2.515 48 E HA -0.140 4.210 4.350 -0.000 0.000 0.201 48 E C 0.201 176.771 176.600 -0.050 0.000 1.071 48 E CA 0.280 56.650 56.400 -0.051 0.000 0.880 48 E CB -0.478 29.185 29.700 -0.061 0.000 0.828 48 E HN 0.230 nan 8.360 nan 0.000 0.540 49 E N -0.435 119.746 120.200 -0.032 0.000 2.883 49 E HA -0.318 4.032 4.350 -0.000 0.000 0.271 49 E C 0.917 177.489 176.600 -0.045 0.000 1.049 49 E CA 1.062 57.454 56.400 -0.013 0.000 0.817 49 E CB -1.163 28.530 29.700 -0.012 0.000 1.407 49 E HN 0.375 nan 8.360 nan 0.000 0.434 50 K N -0.170 120.163 120.400 -0.111 0.000 1.969 50 K HA -0.129 4.191 4.320 -0.000 0.000 0.216 50 K C 0.505 176.904 176.600 -0.336 0.000 1.048 50 K CA 1.397 57.502 56.287 -0.303 0.000 0.948 50 K CB -0.106 32.056 32.500 -0.564 0.000 0.726 50 K HN 0.068 nan 8.250 nan 0.000 0.442 51 Y N 2.085 122.371 120.300 -0.025 0.000 2.717 51 Y HA -0.025 4.525 4.550 -0.000 0.000 0.330 51 Y C 0.276 176.167 175.900 -0.015 0.000 1.217 51 Y CA 0.312 58.401 58.100 -0.019 0.000 1.506 51 Y CB 0.305 38.753 38.460 -0.020 0.000 1.268 51 Y HN 0.034 nan 8.280 nan 0.000 0.561 52 K N 2.308 122.760 120.400 0.086 0.000 2.238 52 K HA 0.415 4.735 4.320 -0.000 0.000 0.239 52 K C -1.114 175.519 176.600 0.055 0.000 0.987 52 K CA -1.487 54.830 56.287 0.051 0.000 0.857 52 K CB 1.623 34.131 32.500 0.014 0.000 1.154 52 K HN 0.358 nan 8.250 nan 0.000 0.439 53 L N 1.811 123.057 121.223 0.039 0.000 2.700 53 L HA 0.029 4.369 4.340 -0.000 0.000 0.272 53 L C 0.913 177.800 176.870 0.028 0.000 1.176 53 L CA 1.875 56.734 54.840 0.032 0.000 0.961 53 L CB -0.731 41.346 42.059 0.030 0.000 1.249 53 L HN 1.000 nan 8.230 nan 0.000 0.487 54 G N 2.516 111.331 108.800 0.025 0.000 2.255 54 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.196 54 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.196 54 G C 0.156 175.071 174.900 0.024 0.000 0.998 54 G CA -0.096 45.017 45.100 0.021 0.000 0.656 54 G HN 0.564 nan 8.290 nan 0.000 0.490 55 D N 0.721 121.144 120.400 0.039 0.000 2.382 55 D HA 0.433 5.073 4.640 -0.000 0.000 0.245 55 D C 0.342 176.661 176.300 0.032 0.000 1.120 55 D CA 0.219 54.252 54.000 0.056 0.000 0.890 55 D CB 2.074 42.949 40.800 0.123 0.000 1.201 55 D HN 0.083 nan 8.370 nan 0.000 0.433 56 V N 2.869 122.800 119.914 0.027 0.000 2.407 56 V HA 0.320 4.440 4.120 -0.000 0.000 0.278 56 V C 0.453 176.545 176.094 -0.004 0.000 1.037 56 V CA -0.440 61.860 62.300 -0.001 0.000 0.900 56 V CB 1.435 33.257 31.823 -0.001 0.000 0.983 56 V HN 0.378 nan 8.190 nan 0.000 0.459 57 V N 2.191 122.073 119.914 -0.053 0.000 3.141 57 V HA 0.702 4.822 4.120 -0.000 0.000 0.312 57 V C -0.631 175.391 176.094 -0.119 0.000 1.157 57 V CA -0.923 61.316 62.300 -0.101 0.000 1.041 57 V CB 2.365 34.047 31.823 -0.234 0.000 1.071 57 V HN 0.765 nan 8.190 nan 0.000 0.441 58 E N 1.950 122.075 120.200 -0.125 0.000 2.133 58 E HA 0.508 4.858 4.350 -0.000 0.000 0.274 58 E C -1.203 175.313 176.600 -0.141 0.000 0.930 58 E CA -0.751 55.581 56.400 -0.114 0.000 0.770 58 E CB 1.973 31.633 29.700 -0.068 0.000 1.104 58 E HN 0.495 nan 8.360 nan 0.000 0.403 59 I N 3.350 123.820 120.570 -0.167 0.000 2.488 59 I HA 0.347 4.517 4.170 -0.000 0.000 0.299 59 I C 0.086 176.188 176.117 -0.025 0.000 0.984 59 I CA -0.715 60.494 61.300 -0.151 0.000 1.250 59 I CB 1.168 38.944 38.000 -0.374 0.000 1.389 59 I HN 0.486 nan 8.210 nan 0.000 0.488 60 I N 4.299 124.958 120.570 0.147 0.000 2.533 60 I HA 0.212 4.382 4.170 -0.000 0.000 0.290 60 I C 0.103 176.374 176.117 0.257 0.000 1.056 60 I CA -0.653 60.751 61.300 0.173 0.000 1.057 60 I CB 1.853 39.889 38.000 0.059 0.000 1.240 60 I HN 0.664 nan 8.210 nan 0.000 0.423 61 E N 4.831 125.123 120.200 0.154 0.000 2.480 61 E HA 0.162 4.512 4.350 -0.000 0.000 0.258 61 E C -0.922 175.540 176.600 -0.230 0.000 0.984 61 E CA 0.382 56.615 56.400 -0.277 0.000 0.930 61 E CB 0.638 30.250 29.700 -0.147 0.000 0.936 61 E HN 0.592 nan 8.360 nan 0.000 0.466 62 S N 3.783 119.277 115.700 -0.344 0.000 2.811 62 S HA 0.424 4.894 4.470 -0.000 0.000 0.311 62 S C -0.614 173.876 174.600 -0.183 0.000 1.152 62 S CA -0.978 57.113 58.200 -0.181 0.000 0.864 62 S CB 1.290 64.429 63.200 -0.103 0.000 1.226 62 S HN 0.585 nan 8.310 nan 0.000 0.541 63 R N 1.387 121.818 120.500 -0.115 0.000 2.441 63 R HA 0.300 4.640 4.340 -0.000 0.000 0.284 63 R C -2.795 173.441 176.300 -0.106 0.000 1.070 63 R CA -1.478 54.562 56.100 -0.099 0.000 1.047 63 R CB -0.151 30.109 30.300 -0.067 0.000 1.016 63 R HN 0.269 nan 8.270 nan 0.000 0.477 64 P HA -0.077 nan 4.420 nan 0.000 0.263 64 P C -0.024 177.220 177.300 -0.094 0.000 1.168 64 P CA 0.561 63.607 63.100 -0.090 0.000 0.759 64 P CB 0.400 32.059 31.700 -0.068 0.000 0.782 65 I N 0.122 120.628 120.570 -0.107 0.000 3.883 65 I HA 0.045 4.215 4.170 -0.000 0.000 0.305 65 I C 0.939 176.985 176.117 -0.118 0.000 1.247 65 I CA 0.517 61.721 61.300 -0.160 0.000 1.350 65 I CB 0.305 38.144 38.000 -0.268 0.000 1.194 65 I HN 0.425 nan 8.210 nan 0.000 0.441 66 S N -0.109 115.547 115.700 -0.073 0.000 2.727 66 S HA 0.336 4.806 4.470 -0.000 0.000 0.278 66 S C -0.825 173.762 174.600 -0.022 0.000 1.186 66 S CA -0.945 57.230 58.200 -0.041 0.000 0.836 66 S CB 1.785 64.968 63.200 -0.028 0.000 1.186 66 S HN 0.062 nan 8.310 nan 0.000 0.499 67 K N 0.639 121.033 120.400 -0.010 0.000 2.350 67 K HA 0.307 4.627 4.320 -0.000 0.000 0.279 67 K C 0.146 176.752 176.600 0.011 0.000 1.027 67 K CA 0.059 56.345 56.287 -0.002 0.000 0.969 67 K CB 0.244 32.744 32.500 0.001 0.000 0.954 67 K HN 0.867 nan 8.250 nan 0.000 0.474 68 R N 2.731 123.242 120.500 0.018 0.000 3.084 68 R HA -0.189 4.151 4.340 -0.000 0.000 0.258 68 R C -1.645 174.689 176.300 0.056 0.000 0.914 68 R CA 1.491 57.613 56.100 0.037 0.000 0.646 68 R CB -1.335 28.981 30.300 0.027 0.000 1.330 68 R HN 0.821 nan 8.270 nan 0.000 0.465 69 K N 1.638 122.077 120.400 0.065 0.000 2.222 69 K HA 0.123 4.443 4.320 -0.000 0.000 0.369 69 K C -1.176 175.440 176.600 0.027 0.000 1.625 69 K CA -0.665 55.672 56.287 0.083 0.000 1.097 69 K CB 0.368 32.896 32.500 0.046 0.000 1.406 69 K HN 0.316 nan 8.250 nan 0.000 0.474 70 R N 2.477 122.997 120.500 0.032 0.000 2.668 70 R HA 0.383 4.723 4.340 -0.000 0.000 0.435 70 R C -1.449 174.539 176.300 -0.520 0.000 1.059 70 R CA -0.115 55.854 56.100 -0.218 0.000 1.073 70 R CB 0.316 30.435 30.300 -0.302 0.000 1.401 70 R HN 0.239 nan 8.270 nan 0.000 0.590 71 F N -0.771 119.195 119.950 0.025 0.000 2.608 71 F HA 0.548 5.075 4.527 -0.000 0.000 0.309 71 F C 0.078 175.888 175.800 0.016 0.000 1.103 71 F CA -0.832 57.166 58.000 -0.004 0.000 0.954 71 F CB 1.881 40.859 39.000 -0.036 0.000 1.267 71 F HN -0.292 nan 8.300 nan 0.000 0.444 72 R N 1.141 121.753 120.500 0.187 0.000 2.670 72 R HA 0.653 4.993 4.340 -0.000 0.000 0.289 72 R C -1.431 174.886 176.300 0.028 0.000 0.965 72 R CA -1.195 54.977 56.100 0.120 0.000 0.899 72 R CB 2.365 32.727 30.300 0.103 0.000 1.173 72 R HN 0.365 nan 8.270 nan 0.000 0.456 73 V N 4.990 124.859 119.914 -0.074 0.000 2.400 73 V HA -0.058 4.062 4.120 -0.000 0.000 0.263 73 V C 1.818 177.807 176.094 -0.176 0.000 1.026 73 V CA 0.440 62.576 62.300 -0.273 0.000 1.077 73 V CB 0.066 31.459 31.823 -0.716 0.000 1.054 73 V HN 0.787 nan 8.190 nan 0.000 0.477 74 L N 5.476 126.635 121.223 -0.108 0.000 1.976 74 L HA -0.033 4.307 4.340 -0.000 0.000 0.209 74 L C 1.340 178.204 176.870 -0.011 0.000 1.071 74 L CA 1.790 56.608 54.840 -0.036 0.000 0.746 74 L CB 0.106 42.149 42.059 -0.026 0.000 0.890 74 L HN 0.853 nan 8.230 nan 0.000 0.432 75 R N -1.904 118.570 120.500 -0.043 0.000 2.752 75 R HA 0.327 4.667 4.340 -0.000 0.000 0.277 75 R C -1.607 174.738 176.300 0.074 0.000 1.024 75 R CA -0.899 55.241 56.100 0.066 0.000 0.866 75 R CB 0.939 31.275 30.300 0.061 0.000 1.278 75 R HN 0.023 nan 8.270 nan 0.000 0.473 76 L N 2.035 123.377 121.223 0.199 0.000 2.289 76 L HA 0.363 4.703 4.340 -0.000 0.000 0.285 76 L C -0.001 176.915 176.870 0.077 0.000 1.049 76 L CA -0.517 54.430 54.840 0.178 0.000 0.804 76 L CB 1.791 43.986 42.059 0.227 0.000 1.195 76 L HN 0.670 nan 8.230 nan 0.000 0.428 77 V N 3.424 123.365 119.914 0.045 0.000 2.672 77 V HA 0.103 4.223 4.120 -0.000 0.000 0.242 77 V C -0.028 176.080 176.094 0.022 0.000 1.059 77 V CA 0.777 63.090 62.300 0.022 0.000 1.081 77 V CB -0.071 31.754 31.823 0.004 0.000 0.752 77 V HN 0.921 nan 8.190 nan 0.000 0.472 78 E N -0.947 119.269 120.200 0.027 0.000 2.397 78 E HA 0.403 4.753 4.350 -0.000 0.000 0.293 78 E C -0.778 175.838 176.600 0.027 0.000 0.930 78 E CA -0.254 56.159 56.400 0.021 0.000 0.793 78 E CB 1.355 31.062 29.700 0.013 0.000 1.259 78 E HN -0.025 nan 8.360 nan 0.000 0.406 79 S N 2.278 117.993 115.700 0.025 0.000 2.634 79 S HA 0.590 5.060 4.470 -0.000 0.000 0.261 79 S C 0.739 175.349 174.600 0.018 0.000 1.271 79 S CA 0.523 58.737 58.200 0.024 0.000 0.985 79 S CB 0.335 63.543 63.200 0.014 0.000 0.968 79 S HN 1.324 nan 8.310 nan 0.000 0.568 80 G N 1.623 110.433 108.800 0.018 0.000 2.870 80 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.343 80 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.343 80 G C -0.204 174.704 174.900 0.013 0.000 0.114 80 G CA 0.821 45.930 45.100 0.014 0.000 1.244 80 G HN 1.260 nan 8.290 nan 0.000 0.569 81 R N 1.393 121.901 120.500 0.014 0.000 2.446 81 R HA 0.066 4.406 4.340 -0.000 0.000 0.194 81 R C 0.696 177.006 176.300 0.015 0.000 1.204 81 R CA -0.729 55.379 56.100 0.013 0.000 0.763 81 R CB -0.918 29.389 30.300 0.011 0.000 1.430 81 R HN 0.307 nan 8.270 nan 0.000 0.339 82 M N 1.153 120.764 119.600 0.017 0.000 2.549 82 M HA -0.091 4.389 4.480 -0.000 0.000 0.260 82 M C 1.377 177.692 176.300 0.024 0.000 1.076 82 M CA 1.358 56.672 55.300 0.022 0.000 1.090 82 M CB -0.810 31.803 32.600 0.021 0.000 1.418 82 M HN 0.648 nan 8.290 nan 0.000 0.486 83 D N 0.786 121.197 120.400 0.019 0.000 2.228 83 D HA -0.210 4.430 4.640 -0.000 0.000 0.203 83 D C 1.892 178.207 176.300 0.024 0.000 0.988 83 D CA 1.253 55.264 54.000 0.018 0.000 0.864 83 D CB -0.550 40.258 40.800 0.014 0.000 0.928 83 D HN 0.388 nan 8.370 nan 0.000 0.469 84 L N 0.160 121.399 121.223 0.027 0.000 2.145 84 L HA -0.059 4.281 4.340 -0.000 0.000 0.201 84 L C 2.900 179.806 176.870 0.060 0.000 1.075 84 L CA 0.288 55.148 54.840 0.034 0.000 0.773 84 L CB -0.241 41.830 42.059 0.019 0.000 0.936 84 L HN -0.100 nan 8.230 nan 0.000 0.451 85 V N -0.018 119.931 119.914 0.058 0.000 2.380 85 V HA -0.283 3.837 4.120 -0.000 0.000 0.251 85 V C 2.570 178.736 176.094 0.121 0.000 1.063 85 V CA 1.610 63.969 62.300 0.100 0.000 1.055 85 V CB -0.541 31.325 31.823 0.072 0.000 0.657 85 V HN 0.425 nan 8.190 nan 0.000 0.455 86 E N 0.518 120.758 120.200 0.065 0.000 2.033 86 E HA -0.244 4.106 4.350 -0.000 0.000 0.199 86 E C 2.210 178.828 176.600 0.029 0.000 1.011 86 E CA 1.549 57.971 56.400 0.037 0.000 0.815 86 E CB -0.413 29.300 29.700 0.022 0.000 0.755 86 E HN 0.610 nan 8.360 nan 0.000 0.451 87 K N -0.097 120.328 120.400 0.043 0.000 2.015 87 K HA -0.243 4.077 4.320 -0.000 0.000 0.216 87 K C 2.292 178.909 176.600 0.029 0.000 1.052 87 K CA 1.902 58.210 56.287 0.034 0.000 0.937 87 K CB -0.627 31.903 32.500 0.050 0.000 0.719 87 K HN 0.128 nan 8.250 nan 0.000 0.446 88 Y N 1.840 122.116 120.300 -0.041 0.000 2.114 88 Y HA -0.267 4.283 4.550 -0.000 0.000 0.282 88 Y C 1.860 177.706 175.900 -0.091 0.000 1.165 88 Y CA 1.600 59.662 58.100 -0.064 0.000 1.148 88 Y CB -0.398 38.033 38.460 -0.048 0.000 0.972 88 Y HN 0.001 nan 8.280 nan 0.000 0.504 89 L N -0.559 120.534 121.223 -0.217 0.000 2.027 89 L HA -0.215 4.125 4.340 -0.000 0.000 0.206 89 L C 2.548 179.266 176.870 -0.254 0.000 1.074 89 L CA 1.456 56.120 54.840 -0.294 0.000 0.745 89 L CB -0.585 41.424 42.059 -0.084 0.000 0.898 89 L HN 0.251 nan 8.230 nan 0.000 0.433 90 I N -0.475 120.007 120.570 -0.147 0.000 2.264 90 I HA -0.327 3.843 4.170 -0.000 0.000 0.248 90 I C 2.844 178.875 176.117 -0.143 0.000 1.111 90 I CA 1.250 62.486 61.300 -0.107 0.000 1.382 90 I CB -0.298 37.670 38.000 -0.053 0.000 1.060 90 I HN 0.259 nan 8.210 nan 0.000 0.418 91 R N 0.663 121.041 120.500 -0.204 0.000 2.092 91 R HA -0.145 4.195 4.340 -0.000 0.000 0.231 91 R C 2.492 178.493 176.300 -0.498 0.000 1.119 91 R CA 1.026 56.984 56.100 -0.236 0.000 0.970 91 R CB -0.135 30.039 30.300 -0.210 0.000 0.864 91 R HN 0.240 nan 8.270 nan 0.000 0.440 92 R N 0.385 120.507 120.500 -0.628 0.000 2.115 92 R HA -0.156 4.184 4.340 -0.000 0.000 0.230 92 R C 2.045 178.137 176.300 -0.346 0.000 1.111 92 R CA 1.581 57.250 56.100 -0.719 0.000 0.976 92 R CB -0.048 29.872 30.300 -0.633 0.000 0.870 92 R HN 0.301 nan 8.270 nan 0.000 0.445 93 Q N 0.071 119.742 119.800 -0.215 0.000 2.119 93 Q HA -0.117 4.223 4.340 -0.000 0.000 0.201 93 Q C 1.467 177.470 176.000 0.005 0.000 0.972 93 Q CA 1.505 57.259 55.803 -0.082 0.000 0.847 93 Q CB 0.121 28.817 28.738 -0.072 0.000 0.903 93 Q HN 0.371 nan 8.270 nan 0.000 0.433 94 N N -0.528 118.198 118.700 0.044 0.000 2.244 94 N HA -0.155 4.585 4.740 -0.000 0.000 0.183 94 N C 1.288 176.933 175.510 0.226 0.000 1.016 94 N CA 0.945 54.069 53.050 0.124 0.000 0.866 94 N CB -0.268 38.306 38.487 0.144 0.000 0.980 94 N HN 0.326 nan 8.380 nan 0.000 0.430 95 Y N 1.549 121.823 120.300 -0.043 0.000 2.207 95 Y HA -0.077 4.473 4.550 -0.000 0.000 0.287 95 Y C 2.203 178.086 175.900 -0.029 0.000 1.156 95 Y CA 0.541 58.620 58.100 -0.035 0.000 1.182 95 Y CB -0.858 37.576 38.460 -0.044 0.000 0.979 95 Y HN 0.129 nan 8.280 nan 0.000 0.521 96 Q N 1.334 121.220 119.800 0.144 0.000 2.633 96 Q HA -0.088 4.252 4.340 -0.000 0.000 0.214 96 Q C 0.142 176.167 176.000 0.043 0.000 0.951 96 Q CA 1.028 56.871 55.803 0.066 0.000 1.017 96 Q CB -0.242 28.515 28.738 0.033 0.000 1.014 96 Q HN 0.695 nan 8.270 nan 0.000 0.591 97 S N -1.820 113.905 115.700 0.043 0.000 4.310 97 S HA 0.086 4.556 4.470 -0.000 0.000 0.230 97 S C -0.014 174.583 174.600 -0.006 0.000 1.101 97 S CA -0.023 58.187 58.200 0.016 0.000 1.153 97 S CB -0.607 62.604 63.200 0.018 0.000 1.962 97 S HN 0.326 nan 8.310 nan 0.000 0.593 98 L N 1.459 122.675 121.223 -0.012 0.000 4.328 98 L HA -0.130 4.210 4.340 -0.000 0.000 0.496 98 L C 0.616 177.459 176.870 -0.045 0.000 1.047 98 L CA 0.872 55.692 54.840 -0.034 0.000 0.733 98 L CB -3.144 38.882 42.059 -0.055 0.000 1.714 98 L HN 0.894 nan 8.230 nan 0.000 0.812 99 S N -2.382 113.301 115.700 -0.029 0.000 3.730 99 S HA 0.331 4.801 4.470 -0.000 0.000 0.218 99 S C 1.246 175.835 174.600 -0.019 0.000 1.053 99 S CA 0.062 58.245 58.200 -0.028 0.000 0.878 99 S CB 0.425 63.611 63.200 -0.023 0.000 1.064 99 S HN 0.405 nan 8.310 nan 0.000 0.583 100 K N -0.479 119.913 120.400 -0.013 0.000 2.529 100 K HA 0.415 4.735 4.320 -0.000 0.000 0.215 100 K C 1.352 177.947 176.600 -0.007 0.000 1.286 100 K CA -0.310 55.972 56.287 -0.009 0.000 0.997 100 K CB 0.818 33.313 32.500 -0.007 0.000 1.063 100 K HN 0.052 nan 8.250 nan 0.000 0.590 101 R N 0.141 120.637 120.500 -0.006 0.000 1.850 101 R HA 0.365 4.705 4.340 -0.000 0.000 0.152 101 R C 0.286 176.583 176.300 -0.004 0.000 2.001 101 R CA 0.912 57.010 56.100 -0.004 0.000 1.578 101 R CB 0.239 30.539 30.300 -0.001 0.000 1.261 101 R HN 0.169 nan 8.270 nan 0.000 0.478 102 G N -0.550 108.249 108.800 -0.003 0.000 2.301 102 G HA2 0.243 4.203 3.960 -0.000 0.000 0.290 102 G HA3 0.243 4.203 3.960 -0.000 0.000 0.290 102 G C -0.713 174.190 174.900 0.004 0.000 1.669 102 G CA -0.485 44.613 45.100 -0.003 0.000 0.945 102 G HN 0.461 nan 8.290 nan 0.000 0.710 103 G N 1.723 110.528 108.800 0.007 0.000 2.358 103 G HA2 0.477 4.437 3.960 -0.000 0.000 0.273 103 G HA3 0.477 4.437 3.960 -0.000 0.000 0.273 103 G C 0.896 175.804 174.900 0.013 0.000 1.215 103 G CA -0.073 45.038 45.100 0.018 0.000 0.910 103 G HN 0.622 nan 8.290 nan 0.000 0.467 104 K N 1.043 121.450 120.400 0.011 0.000 2.608 104 K HA 0.134 4.454 4.320 -0.000 0.000 0.281 104 K C 0.947 177.551 176.600 0.007 0.000 0.670 104 K CA 1.365 57.656 56.287 0.007 0.000 0.845 104 K CB -0.386 32.117 32.500 0.005 0.000 0.275 104 K HN 1.181 nan 8.250 nan 0.000 1.060 105 A N 0.000 122.823 122.820 0.005 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 105 A CA 0.000 52.039 52.037 0.004 0.000 0.836 105 A CB 0.000 19.002 19.000 0.003 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486