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 3k12_1_F DATA FIRST_RESID 4 DATA SEQUENCE HIERFEVVKR RAEXALHGNT VYIGGQVADD PSGDIQDQTR QILENIDRLL DATA SEQUENCE QSVGSDRGQV LSVRILLAHR EDYAGLNQVW DQWFPEGRAP TRACSLAELI DATA SEQUENCE DPRWRVEXIV VAAR 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.382 175.328 0.090 0.000 0.993 4 H CA 0.000 56.091 56.048 0.072 0.000 1.023 4 H CB 0.000 29.786 29.762 0.040 0.000 1.292 5 I N 2.581 123.231 120.570 0.133 0.000 2.683 5 I HA 0.016 4.193 4.170 0.012 0.000 0.286 5 I C 0.508 176.654 176.117 0.049 0.000 1.175 5 I CA 0.782 62.143 61.300 0.103 0.000 1.429 5 I CB 0.421 38.423 38.000 0.003 0.000 1.371 5 I HN 0.424 nan 8.210 nan 0.000 0.569 6 E N 7.047 127.292 120.200 0.075 0.000 2.166 6 E HA 0.513 4.870 4.350 0.012 0.000 0.275 6 E C -0.796 175.711 176.600 -0.156 0.000 0.941 6 E CA -0.823 55.533 56.400 -0.073 0.000 0.784 6 E CB 1.570 31.273 29.700 0.006 0.000 1.115 6 E HN 0.471 nan 8.360 nan 0.000 0.399 7 R N 2.129 122.398 120.500 -0.385 0.000 2.711 7 R HA 0.586 4.933 4.340 0.012 0.000 0.284 7 R C -0.978 174.940 176.300 -0.637 0.000 0.968 7 R CA -0.688 55.246 56.100 -0.278 0.000 0.924 7 R CB 1.289 31.518 30.300 -0.117 0.000 1.162 7 R HN 0.355 nan 8.270 nan 0.000 0.465 8 F N 0.127 120.097 119.950 0.034 0.000 2.565 8 F HA 0.257 4.791 4.527 0.012 0.000 0.313 8 F C -0.081 175.734 175.800 0.024 0.000 1.091 8 F CA -1.000 57.017 58.000 0.030 0.000 0.915 8 F CB 1.953 40.973 39.000 0.034 0.000 1.208 8 F HN 0.561 nan 8.300 nan 0.000 0.453 9 E N 0.648 120.953 120.200 0.175 0.000 2.240 9 E HA -0.117 4.240 4.350 0.012 0.000 0.194 9 E C -1.365 175.275 176.600 0.066 0.000 1.385 9 E CA -0.049 56.414 56.400 0.105 0.000 0.686 9 E CB -0.926 28.837 29.700 0.105 0.000 1.125 9 E HN 0.258 nan 8.360 nan 0.000 0.359 10 V N 1.034 120.969 119.914 0.035 0.000 2.435 10 V HA 0.600 4.727 4.120 0.012 0.000 0.290 10 V C 0.735 176.835 176.094 0.011 0.000 1.030 10 V CA -0.458 61.851 62.300 0.015 0.000 0.881 10 V CB 1.453 33.267 31.823 -0.014 0.000 0.983 10 V HN 0.291 nan 8.190 nan 0.000 0.445 11 V N 1.951 121.872 119.914 0.013 0.000 3.156 11 V HA 0.576 4.703 4.120 0.012 0.000 0.311 11 V C 0.944 177.042 176.094 0.006 0.000 1.208 11 V CA -0.928 61.379 62.300 0.011 0.000 1.063 11 V CB 1.801 33.635 31.823 0.018 0.000 1.098 11 V HN 0.579 nan 8.190 nan 0.000 0.452 12 K N -0.448 119.955 120.400 0.005 0.000 2.113 12 K HA -0.175 4.152 4.320 0.012 0.000 0.208 12 K C 2.198 178.801 176.600 0.005 0.000 1.047 12 K CA 2.332 58.620 56.287 0.002 0.000 0.928 12 K CB -0.172 32.330 32.500 0.003 0.000 0.716 12 K HN 0.678 nan 8.250 nan 0.000 0.446 13 R N 1.019 121.527 120.500 0.012 0.000 2.119 13 R HA -0.052 4.295 4.340 0.012 0.000 0.222 13 R C 0.255 176.564 176.300 0.015 0.000 1.088 13 R CA 0.794 56.904 56.100 0.016 0.000 0.984 13 R CB 0.300 30.615 30.300 0.026 0.000 0.884 13 R HN 0.146 nan 8.270 nan 0.000 0.447 14 R N -1.980 118.529 120.500 0.015 0.000 2.709 14 R HA 0.432 4.779 4.340 0.012 0.000 0.270 14 R C -1.972 174.341 176.300 0.021 0.000 1.038 14 R CA -0.609 55.501 56.100 0.017 0.000 0.872 14 R CB 0.780 31.094 30.300 0.023 0.000 1.259 14 R HN 0.003 nan 8.270 nan 0.000 0.473 15 A N 1.815 124.651 122.820 0.026 0.000 2.309 15 A HA 0.431 4.758 4.320 0.012 0.000 0.298 15 A C -0.032 177.592 177.584 0.067 0.000 1.165 15 A CA -0.656 51.409 52.037 0.047 0.000 0.821 15 A CB 0.663 19.693 19.000 0.050 0.000 1.102 15 A HN 0.685 nan 8.150 nan 0.000 0.500 19 L N 2.895 124.342 121.223 0.373 0.000 2.313 19 L HA 0.665 5.012 4.340 0.012 0.000 0.283 19 L C -0.348 176.729 176.870 0.345 0.000 1.013 19 L CA 0.036 55.082 54.840 0.344 0.000 0.816 19 L CB 1.087 43.356 42.059 0.350 0.000 1.236 19 L HN 0.800 nan 8.230 nan 0.000 0.419 20 H N 5.349 124.558 119.070 0.231 0.000 2.860 20 H HA 0.457 5.018 4.556 0.008 0.000 0.312 20 H C 0.636 176.053 175.328 0.148 0.000 0.995 20 H CA 0.031 56.192 56.048 0.188 0.000 1.311 20 H CB 0.950 30.846 29.762 0.225 0.000 1.478 20 H HN 0.960 nan 8.280 nan 0.000 0.508 21 G N 5.175 113.959 108.800 -0.027 0.000 2.634 21 G HA2 -0.424 3.543 3.960 0.012 0.000 0.318 21 G HA3 -0.424 3.543 3.960 0.012 0.000 0.318 21 G C 0.608 175.499 174.900 -0.015 0.000 1.207 21 G CA 0.667 45.717 45.100 -0.082 0.000 0.987 21 G HN 0.652 nan 8.290 nan 0.000 0.547 22 N N 1.784 120.458 118.700 -0.043 0.000 2.273 22 N HA 0.255 5.002 4.740 0.012 0.000 0.231 22 N C -0.232 175.264 175.510 -0.024 0.000 1.134 22 N CA 0.713 53.752 53.050 -0.018 0.000 0.856 22 N CB 0.735 39.207 38.487 -0.024 0.000 1.068 22 N HN 0.497 nan 8.380 nan 0.000 0.510 23 T N 0.332 114.881 114.554 -0.008 0.000 2.823 23 T HA 0.444 4.800 4.350 0.012 0.000 0.279 23 T C 0.141 174.814 174.700 -0.045 0.000 0.998 23 T CA -0.439 61.624 62.100 -0.062 0.000 0.994 23 T CB 2.598 71.432 68.868 -0.057 0.000 0.960 23 T HN -0.287 nan 8.240 nan 0.000 0.448 24 V N 3.734 123.544 119.914 -0.173 0.000 2.398 24 V HA 0.434 4.561 4.120 0.012 0.000 0.286 24 V C -1.186 174.738 176.094 -0.284 0.000 1.026 24 V CA -0.876 61.369 62.300 -0.092 0.000 0.868 24 V CB 0.689 32.477 31.823 -0.058 0.000 0.982 24 V HN 0.817 nan 8.190 nan 0.000 0.443 25 Y N 4.755 125.103 120.300 0.080 0.000 2.328 25 Y HA 0.658 5.215 4.550 0.012 0.000 0.337 25 Y C 0.078 176.016 175.900 0.062 0.000 0.966 25 Y CA -0.594 57.546 58.100 0.067 0.000 1.136 25 Y CB 1.631 40.131 38.460 0.067 0.000 1.170 25 Y HN 0.445 nan 8.280 nan 0.000 0.470 26 I N 3.089 123.750 120.570 0.152 0.000 2.406 26 I HA 0.470 4.647 4.170 0.012 0.000 0.290 26 I C 0.751 176.925 176.117 0.095 0.000 0.999 26 I CA -0.565 60.799 61.300 0.107 0.000 1.124 26 I CB 1.621 39.657 38.000 0.061 0.000 1.289 26 I HN 0.794 nan 8.210 nan 0.000 0.441 27 G N 3.649 112.495 108.800 0.077 0.000 2.553 27 G HA2 0.391 4.358 3.960 0.012 0.000 0.278 27 G HA3 0.391 4.358 3.960 0.012 0.000 0.278 27 G C 0.328 175.234 174.900 0.010 0.000 1.349 27 G CA -0.528 44.601 45.100 0.049 0.000 1.037 27 G HN 0.758 nan 8.290 nan 0.000 0.508 28 G N -0.434 108.359 108.800 -0.013 0.000 2.202 28 G HA2 0.383 4.350 3.960 0.012 0.000 0.251 28 G HA3 0.383 4.350 3.960 0.012 0.000 0.251 28 G C -0.102 174.727 174.900 -0.117 0.000 1.219 28 G CA 0.017 45.081 45.100 -0.061 0.000 0.943 28 G HN 0.321 nan 8.290 nan 0.000 0.465 29 Q N 0.615 120.334 119.800 -0.134 0.000 2.322 29 Q HA 0.497 4.844 4.340 0.012 0.000 0.265 29 Q C 0.117 175.953 176.000 -0.274 0.000 0.985 29 Q CA -0.643 55.059 55.803 -0.167 0.000 0.849 29 Q CB 2.034 30.715 28.738 -0.095 0.000 1.274 29 Q HN 0.617 nan 8.270 nan 0.000 0.449 30 V N -1.559 118.117 119.914 -0.397 0.000 3.126 30 V HA 0.948 5.075 4.120 0.012 0.000 0.314 30 V C -0.305 175.580 176.094 -0.349 0.000 1.138 30 V CA -1.384 60.573 62.300 -0.572 0.000 1.034 30 V CB 1.652 32.631 31.823 -1.408 0.000 1.075 30 V HN 0.758 nan 8.190 nan 0.000 0.442 31 A N 0.951 123.615 122.820 -0.261 0.000 2.488 31 A HA 0.309 4.636 4.320 0.012 0.000 0.249 31 A C 0.883 178.448 177.584 -0.032 0.000 1.083 31 A CA 0.100 52.082 52.037 -0.093 0.000 0.768 31 A CB -0.306 18.686 19.000 -0.013 0.000 1.017 31 A HN 0.959 nan 8.150 nan 0.000 0.496 32 D N 0.872 121.264 120.400 -0.014 0.000 2.149 32 D HA -0.126 4.521 4.640 0.012 0.000 0.198 32 D C 0.037 176.377 176.300 0.066 0.000 0.990 32 D CA 1.736 55.752 54.000 0.028 0.000 0.839 32 D CB 0.199 41.008 40.800 0.016 0.000 0.948 32 D HN 0.696 nan 8.370 nan 0.000 0.460 33 D N -0.072 120.362 120.400 0.057 0.000 2.462 33 D HA 0.127 4.774 4.640 0.012 0.000 0.249 33 D C -2.215 174.138 176.300 0.088 0.000 1.117 33 D CA -2.148 51.893 54.000 0.070 0.000 0.900 33 D CB 1.499 42.326 40.800 0.046 0.000 1.039 33 D HN -0.082 nan 8.370 nan 0.000 0.516 34 P HA 0.052 nan 4.420 nan 0.000 0.253 34 P C 0.747 178.117 177.300 0.117 0.000 1.459 34 P CA 0.053 63.257 63.100 0.174 0.000 0.908 34 P CB 0.011 31.918 31.700 0.344 0.000 1.470 35 S N -1.682 114.065 115.700 0.079 0.000 2.461 35 S HA 0.077 4.554 4.470 0.012 0.000 0.228 35 S C 1.338 175.967 174.600 0.048 0.000 1.005 35 S CA 0.187 58.419 58.200 0.054 0.000 0.942 35 S CB -1.028 62.196 63.200 0.040 0.000 0.776 35 S HN 0.209 nan 8.310 nan 0.000 0.514 36 G N 2.061 110.892 108.800 0.052 0.000 2.616 36 G HA2 0.426 4.393 3.960 0.012 0.000 0.268 36 G HA3 0.426 4.393 3.960 0.012 0.000 0.268 36 G C -0.330 174.598 174.900 0.047 0.000 1.213 36 G CA -0.182 44.943 45.100 0.042 0.000 0.926 36 G HN 0.490 nan 8.290 nan 0.000 0.523 37 D N -0.994 119.428 120.400 0.037 0.000 2.414 37 D HA 0.063 4.709 4.640 0.012 0.000 0.259 37 D C 1.560 177.887 176.300 0.045 0.000 1.269 37 D CA -0.825 53.199 54.000 0.040 0.000 1.028 37 D CB 0.512 41.329 40.800 0.029 0.000 1.093 37 D HN 0.152 nan 8.370 nan 0.000 0.545 38 I N -0.382 120.219 120.570 0.051 0.000 2.208 38 I HA -0.290 3.887 4.170 0.012 0.000 0.245 38 I C 2.028 178.160 176.117 0.025 0.000 1.097 38 I CA 1.768 63.098 61.300 0.050 0.000 1.363 38 I CB -0.501 37.535 38.000 0.061 0.000 1.051 38 I HN 0.322 nan 8.210 nan 0.000 0.413 39 Q N 0.141 119.954 119.800 0.021 0.000 2.096 39 Q HA -0.262 4.085 4.340 0.012 0.000 0.204 39 Q C 1.999 177.998 176.000 -0.002 0.000 0.982 39 Q CA 2.246 58.056 55.803 0.011 0.000 0.850 39 Q CB -0.436 28.312 28.738 0.018 0.000 0.901 39 Q HN 0.659 nan 8.270 nan 0.000 0.422 40 D N -0.396 120.008 120.400 0.006 0.000 2.123 40 D HA -0.143 4.504 4.640 0.012 0.000 0.200 40 D C 1.722 178.015 176.300 -0.012 0.000 0.976 40 D CA 1.066 55.067 54.000 0.002 0.000 0.831 40 D CB 0.139 40.947 40.800 0.015 0.000 0.974 40 D HN 0.238 nan 8.370 nan 0.000 0.469 41 Q N -0.614 119.185 119.800 -0.001 0.000 2.079 41 Q HA -0.097 4.250 4.340 0.012 0.000 0.200 41 Q C 2.166 178.133 176.000 -0.054 0.000 0.974 41 Q CA 1.635 57.431 55.803 -0.011 0.000 0.840 41 Q CB -0.131 28.621 28.738 0.024 0.000 0.898 41 Q HN 0.311 nan 8.270 nan 0.000 0.430 42 T N 0.849 115.370 114.554 -0.054 0.000 2.720 42 T HA -0.191 4.166 4.350 0.012 0.000 0.268 42 T C 1.756 176.331 174.700 -0.209 0.000 1.037 42 T CA 1.369 63.413 62.100 -0.095 0.000 1.144 42 T CB -0.185 68.654 68.868 -0.048 0.000 0.864 42 T HN 0.242 nan 8.240 nan 0.000 0.444 43 R N 0.687 121.077 120.500 -0.185 0.000 2.073 43 R HA -0.092 4.255 4.340 0.012 0.000 0.234 43 R C 2.654 178.829 176.300 -0.209 0.000 1.134 43 R CA 1.422 57.372 56.100 -0.250 0.000 0.952 43 R CB -0.144 30.099 30.300 -0.093 0.000 0.850 43 R HN 0.495 nan 8.270 nan 0.000 0.433 44 Q N -0.003 119.727 119.800 -0.116 0.000 2.061 44 Q HA -0.202 4.145 4.340 0.012 0.000 0.204 44 Q C 2.183 178.117 176.000 -0.111 0.000 0.984 44 Q CA 1.904 57.658 55.803 -0.082 0.000 0.846 44 Q CB -0.142 28.566 28.738 -0.050 0.000 0.902 44 Q HN 0.422 nan 8.270 nan 0.000 0.421 45 I N 0.395 120.881 120.570 -0.140 0.000 2.202 45 I HA -0.289 3.888 4.170 0.012 0.000 0.242 45 I C 2.138 178.152 176.117 -0.170 0.000 1.091 45 I CA 1.031 62.249 61.300 -0.136 0.000 1.368 45 I CB -0.191 37.735 38.000 -0.124 0.000 1.058 45 I HN 0.185 nan 8.210 nan 0.000 0.410 46 L N 0.191 121.212 121.223 -0.338 0.000 2.083 46 L HA -0.208 4.139 4.340 0.012 0.000 0.209 46 L C 2.439 179.190 176.870 -0.199 0.000 1.083 46 L CA 1.410 55.943 54.840 -0.513 0.000 0.752 46 L CB -0.601 40.571 42.059 -1.477 0.000 0.899 46 L HN 0.267 nan 8.230 nan 0.000 0.433 47 E N 0.192 120.313 120.200 -0.132 0.000 2.072 47 E HA -0.189 4.168 4.350 0.012 0.000 0.191 47 E C 1.880 178.503 176.600 0.040 0.000 0.985 47 E CA 1.318 57.765 56.400 0.078 0.000 0.801 47 E CB -0.177 29.568 29.700 0.074 0.000 0.750 47 E HN 0.590 nan 8.360 nan 0.000 0.452 48 N N 0.602 119.294 118.700 -0.013 0.000 2.120 48 N HA -0.136 4.611 4.740 0.012 0.000 0.188 48 N C 1.934 177.445 175.510 0.001 0.000 1.024 48 N CA 0.780 53.824 53.050 -0.010 0.000 0.852 48 N CB -0.086 38.382 38.487 -0.031 0.000 1.003 48 N HN 0.079 nan 8.380 nan 0.000 0.424 49 I N 1.123 121.694 120.570 0.001 0.000 2.226 49 I HA -0.241 3.936 4.170 0.012 0.000 0.245 49 I C 1.838 177.984 176.117 0.047 0.000 1.100 49 I CA 0.979 62.295 61.300 0.026 0.000 1.374 49 I CB -0.223 37.801 38.000 0.040 0.000 1.057 49 I HN 0.086 nan 8.210 nan 0.000 0.413 50 D N 0.645 121.095 120.400 0.084 0.000 2.106 50 D HA -0.237 4.410 4.640 0.012 0.000 0.191 50 D C 2.235 178.551 176.300 0.027 0.000 0.997 50 D CA 1.297 55.346 54.000 0.082 0.000 0.834 50 D CB -0.231 40.646 40.800 0.128 0.000 0.956 50 D HN 0.222 nan 8.370 nan 0.000 0.448 51 R N 0.260 120.772 120.500 0.021 0.000 2.073 51 R HA -0.096 4.251 4.340 0.012 0.000 0.234 51 R C 2.600 178.883 176.300 -0.028 0.000 1.134 51 R CA 0.836 56.935 56.100 -0.002 0.000 0.952 51 R CB -0.359 29.943 30.300 0.004 0.000 0.850 51 R HN 0.186 nan 8.270 nan 0.000 0.433 52 L N 0.674 121.880 121.223 -0.028 0.000 2.017 52 L HA -0.212 4.135 4.340 0.012 0.000 0.208 52 L C 2.512 179.321 176.870 -0.102 0.000 1.073 52 L CA 1.226 56.028 54.840 -0.063 0.000 0.745 52 L CB -0.416 41.622 42.059 -0.034 0.000 0.894 52 L HN 0.274 nan 8.230 nan 0.000 0.432 53 L N -0.680 120.509 121.223 -0.056 0.000 2.017 53 L HA -0.267 4.080 4.340 0.012 0.000 0.208 53 L C 2.726 179.549 176.870 -0.078 0.000 1.073 53 L CA 1.404 56.208 54.840 -0.060 0.000 0.745 53 L CB -0.552 41.500 42.059 -0.012 0.000 0.894 53 L HN 0.382 nan 8.230 nan 0.000 0.432 54 Q N 0.156 119.921 119.800 -0.059 0.000 2.096 54 Q HA -0.243 4.104 4.340 0.012 0.000 0.204 54 Q C 2.289 178.241 176.000 -0.080 0.000 0.982 54 Q CA 2.206 57.975 55.803 -0.057 0.000 0.850 54 Q CB -0.050 28.665 28.738 -0.040 0.000 0.901 54 Q HN 0.562 nan 8.270 nan 0.000 0.422 55 S N -0.641 114.993 115.700 -0.111 0.000 2.474 55 S HA -0.090 4.387 4.470 0.012 0.000 0.235 55 S C 1.588 176.053 174.600 -0.225 0.000 0.997 55 S CA 0.996 59.109 58.200 -0.145 0.000 0.949 55 S CB -0.090 63.016 63.200 -0.156 0.000 0.766 55 S HN 0.404 nan 8.310 nan 0.000 0.517 56 V N -3.078 116.682 119.914 -0.256 0.000 3.483 56 V HA 0.709 4.836 4.120 0.012 0.000 0.301 56 V C 1.339 177.370 176.094 -0.104 0.000 1.389 56 V CA -0.035 62.117 62.300 -0.246 0.000 1.101 56 V CB -0.793 30.821 31.823 -0.348 0.000 0.971 56 V HN 0.742 nan 8.190 nan 0.000 0.434 57 G N 0.182 108.935 108.800 -0.079 0.000 2.132 57 G HA2 -0.243 3.724 3.960 0.012 0.000 0.234 57 G HA3 -0.243 3.724 3.960 0.012 0.000 0.234 57 G C 0.162 175.037 174.900 -0.040 0.000 0.989 57 G CA 0.510 45.583 45.100 -0.045 0.000 0.676 57 G HN 0.984 nan 8.290 nan 0.000 0.522 58 S N -0.415 115.255 115.700 -0.050 0.000 2.768 58 S HA 0.796 5.273 4.470 0.012 0.000 0.300 58 S C -0.128 174.454 174.600 -0.030 0.000 1.122 58 S CA 0.645 58.822 58.200 -0.037 0.000 0.995 58 S CB 1.431 64.607 63.200 -0.039 0.000 1.195 58 S HN 1.026 nan 8.310 nan 0.000 0.547 59 D N -1.146 119.244 120.400 -0.016 0.000 2.692 59 D HA 0.307 4.954 4.640 0.012 0.000 0.303 59 D C 0.279 176.591 176.300 0.020 0.000 1.278 59 D CA -0.803 53.190 54.000 -0.011 0.000 0.852 59 D CB 0.413 41.196 40.800 -0.027 0.000 1.375 59 D HN 0.359 nan 8.370 nan 0.000 0.453 60 R N -0.489 120.019 120.500 0.014 0.000 2.193 60 R HA -0.002 4.345 4.340 0.012 0.000 0.229 60 R C 1.510 177.898 176.300 0.146 0.000 1.110 60 R CA 1.558 57.698 56.100 0.067 0.000 0.988 60 R CB -0.551 29.694 30.300 -0.091 0.000 0.871 60 R HN 0.618 nan 8.270 nan 0.000 0.458 61 G N -0.880 107.957 108.800 0.062 0.000 2.985 61 G HA2 -0.077 3.890 3.960 0.012 0.000 0.209 61 G HA3 -0.077 3.890 3.960 0.012 0.000 0.209 61 G C 0.663 175.583 174.900 0.033 0.000 1.165 61 G CA -0.183 44.951 45.100 0.057 0.000 0.776 61 G HN 0.343 nan 8.290 nan 0.000 0.541 62 Q N 0.331 120.152 119.800 0.034 0.000 2.175 62 Q HA 0.218 4.565 4.340 0.012 0.000 0.225 62 Q C -0.339 175.662 176.000 0.001 0.000 0.837 62 Q CA -0.230 55.576 55.803 0.005 0.000 1.032 62 Q CB 1.686 30.421 28.738 -0.006 0.000 1.137 62 Q HN 0.220 nan 8.270 nan 0.000 0.483 63 V N 1.479 121.404 119.914 0.018 0.000 2.530 63 V HA 0.072 4.199 4.120 0.012 0.000 0.282 63 V C 1.142 177.204 176.094 -0.052 0.000 1.048 63 V CA 0.249 62.550 62.300 0.001 0.000 0.997 63 V CB 1.143 33.002 31.823 0.059 0.000 0.987 63 V HN 0.360 nan 8.190 nan 0.000 0.477 64 L N 3.179 124.375 121.223 -0.044 0.000 2.269 64 L HA 0.224 4.571 4.340 0.012 0.000 0.200 64 L C 0.854 177.706 176.870 -0.030 0.000 1.069 64 L CA 0.636 55.449 54.840 -0.046 0.000 0.804 64 L CB 0.303 42.330 42.059 -0.053 0.000 0.987 64 L HN 0.810 nan 8.230 nan 0.000 0.468 65 S N -0.981 114.712 115.700 -0.011 0.000 2.536 65 S HA 0.703 5.180 4.470 0.012 0.000 0.271 65 S C -0.949 173.682 174.600 0.052 0.000 1.134 65 S CA -0.708 57.501 58.200 0.016 0.000 0.897 65 S CB 2.413 65.621 63.200 0.012 0.000 1.094 65 S HN -0.176 nan 8.310 nan 0.000 0.473 66 V N 2.328 122.290 119.914 0.080 0.000 2.525 66 V HA 0.618 4.745 4.120 0.012 0.000 0.299 66 V C -0.298 175.811 176.094 0.025 0.000 1.034 66 V CA -0.666 61.698 62.300 0.107 0.000 0.863 66 V CB 1.696 33.693 31.823 0.290 0.000 0.999 66 V HN 0.963 nan 8.190 nan 0.000 0.423 67 R N 4.907 125.416 120.500 0.014 0.000 2.221 67 R HA 0.615 4.962 4.340 0.012 0.000 0.327 67 R C -0.994 175.282 176.300 -0.040 0.000 1.033 67 R CA -0.108 55.981 56.100 -0.018 0.000 0.887 67 R CB 0.514 30.815 30.300 0.001 0.000 1.057 67 R HN 0.700 nan 8.270 nan 0.000 0.455 68 I N 6.671 127.190 120.570 -0.084 0.000 2.355 68 I HA 0.264 4.441 4.170 0.012 0.000 0.288 68 I C -0.502 175.577 176.117 -0.063 0.000 0.999 68 I CA -0.730 60.512 61.300 -0.097 0.000 1.163 68 I CB 1.367 39.251 38.000 -0.194 0.000 1.316 68 I HN 0.393 nan 8.210 nan 0.000 0.454 69 L N 7.082 128.280 121.223 -0.042 0.000 2.262 69 L HA 0.440 4.787 4.340 0.012 0.000 0.288 69 L C -0.588 176.268 176.870 -0.023 0.000 1.035 69 L CA -0.578 54.245 54.840 -0.028 0.000 0.820 69 L CB 1.271 43.323 42.059 -0.011 0.000 1.204 69 L HN 0.433 nan 8.230 nan 0.000 0.424 70 L N 2.954 124.162 121.223 -0.026 0.000 2.282 70 L HA 0.528 4.875 4.340 0.012 0.000 0.288 70 L C 0.953 177.782 176.870 -0.068 0.000 1.033 70 L CA 0.255 55.085 54.840 -0.018 0.000 0.807 70 L CB 1.700 43.773 42.059 0.023 0.000 1.209 70 L HN 0.659 nan 8.230 nan 0.000 0.423 71 A N 4.078 126.820 122.820 -0.130 0.000 1.929 71 A HA 0.040 4.367 4.320 0.012 0.000 0.216 71 A C 0.447 177.696 177.584 -0.559 0.000 1.176 71 A CA 1.039 52.844 52.037 -0.387 0.000 0.628 71 A CB -0.390 18.280 19.000 -0.549 0.000 0.816 71 A HN 0.740 nan 8.150 nan 0.000 0.444 72 H N -2.100 116.992 119.070 0.038 0.000 2.782 72 H HA 0.308 4.871 4.556 0.012 0.000 0.347 72 H C 0.621 175.970 175.328 0.034 0.000 1.038 72 H CA -0.403 55.663 56.048 0.029 0.000 1.255 72 H CB 1.391 31.172 29.762 0.032 0.000 1.623 72 H HN 0.346 nan 8.280 nan 0.000 0.525 73 R N 1.690 122.262 120.500 0.120 0.000 2.103 73 R HA -0.188 4.159 4.340 0.012 0.000 0.242 73 R C 0.637 177.002 176.300 0.108 0.000 1.142 73 R CA 2.006 58.146 56.100 0.067 0.000 0.960 73 R CB 0.236 30.549 30.300 0.021 0.000 0.858 73 R HN 0.513 nan 8.270 nan 0.000 0.439 74 E N 0.438 120.705 120.200 0.111 0.000 2.267 74 E HA -0.164 4.193 4.350 0.012 0.000 0.197 74 E C 1.065 177.732 176.600 0.111 0.000 0.998 74 E CA 1.360 57.815 56.400 0.092 0.000 0.830 74 E CB -0.056 29.677 29.700 0.054 0.000 0.751 74 E HN 0.413 nan 8.360 nan 0.000 0.491 75 D N -1.134 119.352 120.400 0.144 0.000 2.340 75 D HA -0.056 4.591 4.640 0.012 0.000 0.220 75 D C 1.087 177.471 176.300 0.140 0.000 1.039 75 D CA 0.141 54.219 54.000 0.130 0.000 0.866 75 D CB -0.076 40.812 40.800 0.148 0.000 0.913 75 D HN 0.206 nan 8.370 nan 0.000 0.523 76 Y N 2.027 122.341 120.300 0.022 0.000 2.165 76 Y HA -0.223 4.334 4.550 0.011 0.000 0.286 76 Y C 2.226 178.131 175.900 0.007 0.000 1.155 76 Y CA 1.612 59.712 58.100 0.000 0.000 1.164 76 Y CB -0.298 38.158 38.460 -0.006 0.000 0.978 76 Y HN -0.011 nan 8.280 nan 0.000 0.513 77 A N -0.309 122.519 122.820 0.013 0.000 1.930 77 A HA -0.053 4.274 4.320 0.012 0.000 0.217 77 A C 2.506 180.052 177.584 -0.063 0.000 1.175 77 A CA 1.596 53.593 52.037 -0.068 0.000 0.627 77 A CB -1.585 17.428 19.000 0.021 0.000 0.815 77 A HN 0.557 nan 8.150 nan 0.000 0.443 78 G N -0.084 108.708 108.800 -0.013 0.000 2.402 78 G HA2 -0.107 3.860 3.960 0.012 0.000 0.216 78 G HA3 -0.107 3.860 3.960 0.012 0.000 0.216 78 G C 1.497 176.393 174.900 -0.007 0.000 1.162 78 G CA 1.129 46.230 45.100 0.002 0.000 0.777 78 G HN 0.536 nan 8.290 nan 0.000 0.539 79 L N 1.326 122.532 121.223 -0.028 0.000 1.989 79 L HA -0.081 4.266 4.340 0.012 0.000 0.211 79 L C 2.202 179.060 176.870 -0.020 0.000 1.071 79 L CA 2.197 57.017 54.840 -0.033 0.000 0.749 79 L CB -0.597 41.420 42.059 -0.070 0.000 0.890 79 L HN 0.081 nan 8.230 nan 0.000 0.431 80 N N -0.452 118.168 118.700 -0.133 0.000 2.244 80 N HA -0.206 4.541 4.740 0.012 0.000 0.183 80 N C 1.746 177.288 175.510 0.054 0.000 1.016 80 N CA 1.276 54.282 53.050 -0.073 0.000 0.866 80 N CB -0.348 37.977 38.487 -0.269 0.000 0.980 80 N HN 0.636 nan 8.380 nan 0.000 0.430 81 Q N 0.925 120.736 119.800 0.018 0.000 2.061 81 Q HA -0.123 4.224 4.340 0.012 0.000 0.204 81 Q C 1.594 177.644 176.000 0.083 0.000 0.984 81 Q CA 1.549 57.379 55.803 0.045 0.000 0.846 81 Q CB 0.154 28.908 28.738 0.027 0.000 0.902 81 Q HN 0.117 nan 8.270 nan 0.000 0.421 82 V N 0.141 120.109 119.914 0.090 0.000 2.346 82 V HA -0.196 3.931 4.120 0.012 0.000 0.244 82 V C 2.034 178.225 176.094 0.162 0.000 1.037 82 V CA 1.648 64.008 62.300 0.100 0.000 1.029 82 V CB -1.028 30.813 31.823 0.030 0.000 0.663 82 V HN 0.618 nan 8.190 nan 0.000 0.454 83 W N 1.634 122.930 121.300 -0.007 0.000 2.338 83 W HA -0.195 4.472 4.660 0.011 0.000 0.304 83 W C 1.762 178.386 176.519 0.176 0.000 1.212 83 W CA 2.028 59.408 57.345 0.059 0.000 1.264 83 W CB -0.323 29.159 29.460 0.037 0.000 1.142 83 W HN 0.341 nan 8.180 nan 0.000 0.512 84 D N 0.011 120.620 120.400 0.348 0.000 2.350 84 D HA -0.174 4.473 4.640 0.012 0.000 0.216 84 D C 1.992 178.370 176.300 0.131 0.000 0.968 84 D CA 1.395 55.547 54.000 0.254 0.000 0.894 84 D CB -0.279 40.644 40.800 0.204 0.000 0.909 84 D HN 0.575 nan 8.370 nan 0.000 0.520 85 Q N -1.540 118.326 119.800 0.110 0.000 2.194 85 Q HA 0.042 4.389 4.340 0.012 0.000 0.214 85 Q C 1.651 177.660 176.000 0.015 0.000 0.838 85 Q CA -0.344 55.495 55.803 0.059 0.000 0.972 85 Q CB -0.184 28.587 28.738 0.057 0.000 1.131 85 Q HN 0.299 nan 8.270 nan 0.000 0.498 86 W N 0.898 122.037 121.300 -0.268 0.000 2.480 86 W HA 0.191 4.857 4.660 0.011 0.000 0.299 86 W C -0.536 175.637 176.519 -0.576 0.000 1.187 86 W CA 0.274 57.316 57.345 -0.505 0.000 1.347 86 W CB 0.415 29.372 29.460 -0.839 0.000 1.121 86 W HN 0.010 nan 8.180 nan 0.000 0.533 87 F N 1.631 121.478 119.950 -0.172 0.000 2.371 87 F HA 0.316 4.850 4.527 0.012 0.000 0.329 87 F C -1.524 174.162 175.800 -0.189 0.000 1.107 87 F CA -2.189 55.685 58.000 -0.211 0.000 1.137 87 F CB -0.723 38.165 39.000 -0.187 0.000 1.214 87 F HN -0.306 nan 8.300 nan 0.000 0.536 88 P HA -0.033 nan 4.420 nan 0.000 0.268 88 P C -0.728 176.576 177.300 0.008 0.000 1.208 88 P CA -0.327 62.754 63.100 -0.032 0.000 0.777 88 P CB 0.370 32.050 31.700 -0.034 0.000 0.875 89 E N 1.212 121.404 120.200 -0.014 0.000 2.558 89 E HA 0.144 4.501 4.350 0.012 0.000 0.255 89 E C 1.053 177.653 176.600 0.001 0.000 0.968 89 E CA 0.836 57.234 56.400 -0.003 0.000 0.939 89 E CB -0.674 29.018 29.700 -0.013 0.000 0.921 89 E HN 0.744 nan 8.360 nan 0.000 0.477 90 G N 4.647 113.451 108.800 0.007 0.000 2.155 90 G HA2 -0.338 3.629 3.960 0.012 0.000 0.257 90 G HA3 -0.338 3.629 3.960 0.012 0.000 0.257 90 G C 0.633 175.528 174.900 -0.009 0.000 0.983 90 G CA 0.604 45.704 45.100 0.000 0.000 0.676 90 G HN 0.667 nan 8.290 nan 0.000 0.528 91 R N -0.191 120.306 120.500 -0.005 0.000 2.596 91 R HA 0.547 4.894 4.340 0.012 0.000 0.369 91 R C 1.205 177.449 176.300 -0.095 0.000 1.042 91 R CA 0.230 56.316 56.100 -0.022 0.000 1.120 91 R CB 0.722 31.027 30.300 0.009 0.000 1.353 91 R HN 0.544 nan 8.270 nan 0.000 0.564 92 A N 3.313 126.054 122.820 -0.133 0.000 2.531 92 A HA 0.207 4.534 4.320 0.012 0.000 0.236 92 A C -1.773 175.597 177.584 -0.355 0.000 1.062 92 A CA -0.682 51.115 52.037 -0.401 0.000 0.760 92 A CB -0.141 18.748 19.000 -0.186 0.000 0.995 92 A HN 0.028 nan 8.150 nan 0.000 0.501 93 P HA 0.263 nan 4.420 nan 0.000 0.277 93 P C 0.194 177.455 177.300 -0.065 0.000 1.271 93 P CA -0.180 62.785 63.100 -0.226 0.000 0.795 93 P CB 0.201 31.771 31.700 -0.215 0.000 1.101 94 T N -1.665 112.874 114.554 -0.026 0.000 2.900 94 T HA 0.298 4.655 4.350 0.012 0.000 0.307 94 T C 0.129 174.850 174.700 0.035 0.000 1.065 94 T CA -0.418 61.687 62.100 0.008 0.000 1.105 94 T CB 0.687 69.556 68.868 0.001 0.000 0.979 94 T HN 0.608 nan 8.240 nan 0.000 0.544 95 R N 0.507 121.018 120.500 0.019 0.000 2.626 95 R HA 0.610 4.957 4.340 0.012 0.000 0.274 95 R C -2.055 174.213 176.300 -0.054 0.000 1.031 95 R CA -0.868 55.216 56.100 -0.027 0.000 0.898 95 R CB 1.819 32.078 30.300 -0.068 0.000 1.222 95 R HN 0.962 nan 8.270 nan 0.000 0.455 96 A N 3.218 125.992 122.820 -0.077 0.000 2.446 96 A HA 0.435 4.762 4.320 0.012 0.000 0.282 96 A C -1.472 176.061 177.584 -0.084 0.000 1.102 96 A CA -0.640 51.359 52.037 -0.063 0.000 0.737 96 A CB 1.063 20.042 19.000 -0.034 0.000 1.212 96 A HN 0.765 nan 8.150 nan 0.000 0.434 97 C N 3.486 122.738 119.300 -0.081 0.000 2.351 97 C HA 0.929 5.396 4.460 0.012 0.000 0.326 97 C C 0.411 175.366 174.990 -0.057 0.000 1.272 97 C CA 0.400 59.375 59.018 -0.070 0.000 1.650 97 C CB 0.234 27.951 27.740 -0.037 0.000 2.257 97 C HN 1.334 nan 8.230 nan 0.000 0.505 98 S N 5.651 121.318 115.700 -0.056 0.000 2.685 98 S HA 0.734 5.211 4.470 0.012 0.000 0.282 98 S C -1.123 173.442 174.600 -0.059 0.000 1.159 98 S CA -0.845 57.316 58.200 -0.066 0.000 0.833 98 S CB 0.721 63.889 63.200 -0.054 0.000 1.151 98 S HN 0.783 nan 8.310 nan 0.000 0.485 99 L N 1.252 122.436 121.223 -0.066 0.000 2.371 99 L HA 0.749 5.096 4.340 0.012 0.000 0.272 99 L C 0.336 177.177 176.870 -0.048 0.000 1.124 99 L CA -0.349 54.455 54.840 -0.059 0.000 0.816 99 L CB 1.009 43.032 42.059 -0.061 0.000 1.129 99 L HN 1.010 nan 8.230 nan 0.000 0.448 100 A N 2.351 125.141 122.820 -0.051 0.000 2.587 100 A HA 0.486 4.813 4.320 0.012 0.000 0.293 100 A C -1.195 176.362 177.584 -0.045 0.000 1.087 100 A CA -0.613 51.403 52.037 -0.035 0.000 0.692 100 A CB 1.711 20.701 19.000 -0.017 0.000 1.291 100 A HN 0.694 nan 8.150 nan 0.000 0.407 101 E N 1.378 121.562 120.200 -0.027 0.000 2.146 101 E HA 0.544 4.901 4.350 0.012 0.000 0.282 101 E C -1.009 175.596 176.600 0.009 0.000 0.989 101 E CA -0.299 56.085 56.400 -0.026 0.000 0.799 101 E CB 0.553 30.241 29.700 -0.020 0.000 1.088 101 E HN 0.557 nan 8.360 nan 0.000 0.397 102 L N 4.528 125.766 121.223 0.026 0.000 2.387 102 L HA 0.253 4.600 4.340 0.012 0.000 0.266 102 L C 1.571 178.466 176.870 0.042 0.000 1.059 102 L CA -1.064 53.846 54.840 0.117 0.000 0.801 102 L CB 0.615 42.834 42.059 0.268 0.000 1.223 102 L HN 0.634 nan 8.230 nan 0.000 0.456 103 I N -0.369 120.248 120.570 0.079 0.000 2.179 103 I HA -0.144 4.033 4.170 0.012 0.000 0.242 103 I C 0.943 176.845 176.117 -0.359 0.000 1.088 103 I CA 1.425 62.672 61.300 -0.088 0.000 1.357 103 I CB -0.679 37.334 38.000 0.021 0.000 1.051 103 I HN 0.671 nan 8.210 nan 0.000 0.409 104 D N 1.242 121.124 120.400 -0.862 0.000 2.274 104 D HA 0.147 4.794 4.640 0.012 0.000 0.239 104 D C -1.830 174.112 176.300 -0.596 0.000 1.104 104 D CA -2.067 51.335 54.000 -0.997 0.000 0.840 104 D CB 2.336 41.957 40.800 -1.965 0.000 1.100 104 D HN -0.088 nan 8.370 nan 0.000 0.477 105 P HA -0.030 nan 4.420 nan 0.000 0.223 105 P C 0.969 178.230 177.300 -0.065 0.000 1.144 105 P CA 0.809 63.831 63.100 -0.130 0.000 0.783 105 P CB 0.307 31.957 31.700 -0.083 0.000 0.771 106 R N -2.141 118.263 120.500 -0.159 0.000 2.193 106 R HA -0.023 4.324 4.340 0.012 0.000 0.213 106 R C 0.352 176.739 176.300 0.146 0.000 1.055 106 R CA 0.296 56.384 56.100 -0.020 0.000 0.995 106 R CB -0.157 30.119 30.300 -0.040 0.000 0.893 106 R HN 0.227 nan 8.270 nan 0.000 0.459 107 W N 1.539 122.860 121.300 0.035 0.000 2.304 107 W HA 0.182 4.849 4.660 0.012 0.000 0.313 107 W C 1.035 177.569 176.519 0.024 0.000 1.323 107 W CA -0.747 56.611 57.345 0.022 0.000 1.223 107 W CB 0.113 29.575 29.460 0.003 0.000 1.237 107 W HN 0.020 nan 8.180 nan 0.000 0.535 108 R N 1.372 122.023 120.500 0.253 0.000 2.265 108 R HA 0.242 4.589 4.340 0.012 0.000 0.194 108 R C -0.087 176.270 176.300 0.094 0.000 0.931 108 R CA 0.170 56.374 56.100 0.173 0.000 1.032 108 R CB 0.802 31.208 30.300 0.176 0.000 0.980 108 R HN 0.200 nan 8.270 nan 0.000 0.497 109 V N 0.216 120.178 119.914 0.080 0.000 3.077 109 V HA 0.299 4.426 4.120 0.012 0.000 0.299 109 V C -1.784 174.287 176.094 -0.038 0.000 1.276 109 V CA -0.715 61.594 62.300 0.015 0.000 0.993 109 V CB 2.472 34.294 31.823 -0.002 0.000 1.076 109 V HN 0.162 nan 8.190 nan 0.000 0.434 113 V N 5.594 125.547 119.914 0.066 0.000 2.709 113 V HA 0.635 4.762 4.120 0.012 0.000 0.308 113 V C -0.540 175.569 176.094 0.025 0.000 1.062 113 V CA -0.768 61.568 62.300 0.060 0.000 0.901 113 V CB 2.502 34.366 31.823 0.068 0.000 1.003 113 V HN 0.432 nan 8.190 nan 0.000 0.425 114 V N 3.062 122.962 119.914 -0.023 0.000 2.540 114 V HA 0.959 5.086 4.120 0.012 0.000 0.302 114 V C 0.193 176.214 176.094 -0.122 0.000 1.035 114 V CA -0.171 62.036 62.300 -0.154 0.000 0.873 114 V CB 1.513 33.232 31.823 -0.174 0.000 0.992 114 V HN 1.128 nan 8.190 nan 0.000 0.428 115 A N 3.413 126.136 122.820 -0.162 0.000 2.524 115 A HA 1.054 5.381 4.320 0.012 0.000 0.286 115 A C -0.535 176.982 177.584 -0.111 0.000 1.203 115 A CA -0.243 51.737 52.037 -0.094 0.000 0.736 115 A CB 1.826 20.802 19.000 -0.040 0.000 1.322 115 A HN 1.383 nan 8.150 nan 0.000 0.424 116 A N -0.303 122.477 122.820 -0.067 0.000 2.350 116 A HA 0.912 5.239 4.320 0.012 0.000 0.318 116 A C -0.006 177.554 177.584 -0.039 0.000 1.132 116 A CA -0.351 51.652 52.037 -0.056 0.000 0.811 116 A CB 1.001 19.974 19.000 -0.044 0.000 1.313 116 A HN 1.372 nan 8.150 nan 0.000 0.454 117 R N 0.000 120.482 120.500 -0.030 0.000 2.786 117 R HA 0.000 4.347 4.340 0.012 0.000 0.208 117 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 117 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 117 R HN 0.000 nan 8.270 nan 0.000 0.535