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 1vos_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 0.000 176.264 176.300 -0.060 0.000 1.140 1 M CA 0.000 55.343 55.300 0.071 0.000 0.988 1 M CB 0.000 32.635 32.600 0.058 0.000 1.302 2 R N -0.136 120.203 120.500 -0.268 0.000 2.831 2 R HA 0.635 4.975 4.340 -0.000 0.000 0.266 2 R C -0.952 174.796 176.300 -0.920 0.000 1.051 2 R CA -1.135 54.722 56.100 -0.405 0.000 0.943 2 R CB 1.561 31.759 30.300 -0.171 0.000 1.228 2 R HN 0.622 nan 8.270 nan 0.000 0.467 3 R N 1.293 121.485 120.500 -0.514 0.000 2.489 3 R HA 0.111 4.451 4.340 -0.000 0.000 0.287 3 R C -0.928 175.128 176.300 -0.407 0.000 1.053 3 R CA 0.624 56.477 56.100 -0.412 0.000 1.036 3 R CB 0.292 30.501 30.300 -0.151 0.000 0.966 3 R HN 0.476 nan 8.270 nan 0.000 0.432 4 Y N 1.583 121.903 120.300 0.033 0.000 3.013 4 Y HA 0.475 5.025 4.550 -0.000 0.000 0.310 4 Y C -0.580 175.355 175.900 0.058 0.000 1.450 4 Y CA -1.185 56.941 58.100 0.044 0.000 1.091 4 Y CB 1.059 39.539 38.460 0.034 0.000 1.373 4 Y HN 0.606 nan 8.280 nan 0.000 0.590 5 E N 0.567 120.937 120.200 0.283 0.000 2.683 5 E HA 0.540 4.890 4.350 -0.000 0.000 0.339 5 E C -2.388 174.332 176.600 0.201 0.000 0.921 5 E CA -0.160 56.373 56.400 0.221 0.000 0.786 5 E CB 1.240 31.105 29.700 0.275 0.000 1.363 5 E HN 0.379 nan 8.360 nan 0.000 0.401 6 V N 3.601 123.601 119.914 0.143 0.000 2.914 6 V HA 0.646 4.766 4.120 -0.000 0.000 0.314 6 V C -0.539 175.667 176.094 0.186 0.000 1.084 6 V CA -1.015 61.368 62.300 0.139 0.000 0.963 6 V CB 2.145 34.011 31.823 0.071 0.000 1.025 6 V HN 0.709 nan 8.190 nan 0.000 0.432 7 N N 2.658 121.496 118.700 0.230 0.000 2.371 7 N HA 0.626 5.366 4.740 -0.000 0.000 0.291 7 N C -1.537 174.062 175.510 0.149 0.000 1.053 7 N CA -0.434 52.790 53.050 0.289 0.000 0.870 7 N CB 2.729 41.460 38.487 0.407 0.000 1.503 7 N HN 0.582 nan 8.380 nan 0.000 0.485 8 I N 0.911 121.541 120.570 0.101 0.000 2.569 8 I HA 0.577 4.747 4.170 -0.000 0.000 0.296 8 I C -0.570 175.493 176.117 -0.090 0.000 1.028 8 I CA -1.153 60.165 61.300 0.030 0.000 1.082 8 I CB 2.250 40.293 38.000 0.072 0.000 1.264 8 I HN 0.207 nan 8.210 nan 0.000 0.429 9 V N 5.743 125.568 119.914 -0.149 0.000 3.049 9 V HA 0.592 4.712 4.120 -0.000 0.000 0.309 9 V C -0.382 175.605 176.094 -0.179 0.000 1.148 9 V CA -0.467 61.643 62.300 -0.317 0.000 0.990 9 V CB 2.010 33.489 31.823 -0.572 0.000 1.039 9 V HN 0.715 nan 8.190 nan 0.000 0.430 10 L N 0.183 121.307 121.223 -0.165 0.000 3.155 10 L HA 0.621 4.961 4.340 -0.000 0.000 0.227 10 L C -0.122 176.717 176.870 -0.052 0.000 1.287 10 L CA -0.494 54.299 54.840 -0.078 0.000 1.500 10 L CB 0.772 42.808 42.059 -0.038 0.000 1.649 10 L HN 0.522 nan 8.230 nan 0.000 0.487 11 N N 2.609 121.298 118.700 -0.019 0.000 2.415 11 N HA 0.254 4.994 4.740 -0.000 0.000 0.246 11 N C -1.964 173.555 175.510 0.015 0.000 1.078 11 N CA -1.295 51.754 53.050 -0.002 0.000 0.942 11 N CB 1.294 39.779 38.487 -0.003 0.000 1.140 11 N HN 0.506 nan 8.380 nan 0.000 0.501 12 P HA -0.031 nan 4.420 nan 0.000 0.239 12 P C 1.035 178.344 177.300 0.016 0.000 1.188 12 P CA 0.277 63.415 63.100 0.064 0.000 0.794 12 P CB 0.167 31.958 31.700 0.152 0.000 0.937 13 N N 1.407 120.115 118.700 0.013 0.000 2.184 13 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 13 N C 0.531 176.032 175.510 -0.016 0.000 1.011 13 N CA 0.740 53.790 53.050 0.001 0.000 0.867 13 N CB -0.965 37.524 38.487 0.002 0.000 0.993 13 N HN 0.207 nan 8.380 nan 0.000 0.433 14 L N 1.516 122.726 121.223 -0.021 0.000 2.417 14 L HA 0.139 4.479 4.340 -0.000 0.000 0.268 14 L C 0.276 177.112 176.870 -0.058 0.000 1.158 14 L CA -0.751 54.070 54.840 -0.032 0.000 0.819 14 L CB 0.332 42.376 42.059 -0.025 0.000 1.112 14 L HN -0.003 nan 8.230 nan 0.000 0.458 15 D N 0.481 120.847 120.400 -0.056 0.000 2.346 15 D HA -0.078 4.562 4.640 -0.000 0.000 0.236 15 D C 0.861 177.102 176.300 -0.100 0.000 1.259 15 D CA -0.036 53.918 54.000 -0.077 0.000 0.898 15 D CB 0.388 41.155 40.800 -0.054 0.000 1.178 15 D HN 0.471 nan 8.370 nan 0.000 0.457 16 Q N 0.409 120.132 119.800 -0.128 0.000 2.268 16 Q HA -0.218 4.122 4.340 -0.000 0.000 0.210 16 Q C 1.448 177.403 176.000 -0.075 0.000 0.988 16 Q CA 1.688 57.408 55.803 -0.137 0.000 0.883 16 Q CB -0.111 28.555 28.738 -0.121 0.000 0.911 16 Q HN 0.441 nan 8.270 nan 0.000 0.430 17 S N -0.121 115.546 115.700 -0.054 0.000 2.361 17 S HA -0.190 4.280 4.470 -0.000 0.000 0.214 17 S C 1.571 176.156 174.600 -0.025 0.000 1.034 17 S CA 1.361 59.542 58.200 -0.032 0.000 1.025 17 S CB -0.384 62.800 63.200 -0.027 0.000 0.996 17 S HN 0.531 nan 8.310 nan 0.000 0.422 18 Q N 0.534 120.318 119.800 -0.027 0.000 2.373 18 Q HA 0.228 4.568 4.340 -0.000 0.000 0.206 18 Q C 1.454 177.443 176.000 -0.018 0.000 0.942 18 Q CA 0.023 55.815 55.803 -0.018 0.000 0.953 18 Q CB -0.033 28.695 28.738 -0.017 0.000 1.022 18 Q HN 0.517 nan 8.270 nan 0.000 0.502 19 L N -1.859 119.346 121.223 -0.029 0.000 2.609 19 L HA 0.401 4.741 4.340 -0.000 0.000 0.230 19 L C 0.997 177.875 176.870 0.014 0.000 1.087 19 L CA 0.523 55.349 54.840 -0.024 0.000 0.874 19 L CB 0.455 42.459 42.059 -0.091 0.000 1.114 19 L HN 0.067 nan 8.230 nan 0.000 0.488 20 A N -0.711 122.115 122.820 0.010 0.000 2.606 20 A HA 0.242 4.562 4.320 -0.000 0.000 0.290 20 A C 1.208 178.813 177.584 0.034 0.000 1.174 20 A CA -0.215 51.850 52.037 0.046 0.000 0.958 20 A CB -0.007 19.020 19.000 0.045 0.000 1.194 20 A HN 0.338 nan 8.150 nan 0.000 0.526 21 L N -0.375 120.858 121.223 0.017 0.000 2.095 21 L HA 0.067 4.407 4.340 -0.000 0.000 0.204 21 L C 1.885 178.758 176.870 0.005 0.000 1.080 21 L CA 1.878 56.722 54.840 0.007 0.000 0.759 21 L CB -0.235 41.823 42.059 -0.001 0.000 0.914 21 L HN 0.341 nan 8.230 nan 0.000 0.439 22 E N 0.346 120.553 120.200 0.011 0.000 2.267 22 E HA -0.254 4.096 4.350 -0.000 0.000 0.197 22 E C 2.002 178.597 176.600 -0.009 0.000 0.998 22 E CA 0.973 57.374 56.400 0.002 0.000 0.830 22 E CB -0.222 29.486 29.700 0.013 0.000 0.751 22 E HN 0.587 nan 8.360 nan 0.000 0.491 23 K N 0.719 121.131 120.400 0.020 0.000 2.063 23 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 23 K C 2.081 178.643 176.600 -0.063 0.000 1.048 23 K CA 1.279 57.568 56.287 0.004 0.000 0.928 23 K CB -0.063 32.485 32.500 0.079 0.000 0.713 23 K HN -0.036 nan 8.250 nan 0.000 0.442 24 E N 1.080 121.258 120.200 -0.036 0.000 2.049 24 E HA -0.176 4.174 4.350 -0.000 0.000 0.198 24 E C 1.830 178.387 176.600 -0.072 0.000 1.007 24 E CA 1.259 57.631 56.400 -0.047 0.000 0.809 24 E CB -0.309 29.375 29.700 -0.026 0.000 0.749 24 E HN 0.305 nan 8.360 nan 0.000 0.450 25 I N 0.304 120.834 120.570 -0.067 0.000 2.530 25 I HA -0.237 3.933 4.170 -0.000 0.000 0.257 25 I C 1.861 177.892 176.117 -0.144 0.000 1.179 25 I CA 0.882 62.134 61.300 -0.081 0.000 1.440 25 I CB -0.339 37.627 38.000 -0.058 0.000 1.087 25 I HN 0.100 nan 8.210 nan 0.000 0.440 26 I N -0.115 120.346 120.570 -0.180 0.000 2.584 26 I HA -0.159 4.011 4.170 -0.000 0.000 0.255 26 I C 2.466 178.409 176.117 -0.289 0.000 1.145 26 I CA 0.449 61.578 61.300 -0.284 0.000 1.462 26 I CB -0.386 37.384 38.000 -0.383 0.000 1.102 26 I HN 0.186 nan 8.210 nan 0.000 0.433 27 Q N 1.118 120.792 119.800 -0.210 0.000 2.061 27 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 27 Q C 2.195 178.110 176.000 -0.141 0.000 0.984 27 Q CA 1.518 57.224 55.803 -0.162 0.000 0.846 27 Q CB -0.748 27.928 28.738 -0.103 0.000 0.902 27 Q HN 0.477 nan 8.270 nan 0.000 0.421 28 R N 0.380 120.807 120.500 -0.122 0.000 2.241 28 R HA -0.035 4.305 4.340 -0.000 0.000 0.224 28 R C 1.471 177.699 176.300 -0.119 0.000 1.101 28 R CA 0.990 57.045 56.100 -0.076 0.000 0.995 28 R CB 0.004 30.279 30.300 -0.043 0.000 0.870 28 R HN 0.230 nan 8.270 nan 0.000 0.463 29 A N -0.354 122.267 122.820 -0.333 0.000 2.308 29 A HA 0.179 4.499 4.320 -0.000 0.000 0.217 29 A C 1.573 178.890 177.584 -0.445 0.000 1.216 29 A CA -0.099 51.454 52.037 -0.806 0.000 0.864 29 A CB 0.213 18.573 19.000 -1.067 0.000 0.902 29 A HN 0.262 nan 8.150 nan 0.000 0.499 30 L N -1.204 119.889 121.223 -0.218 0.000 2.316 30 L HA 0.083 4.423 4.340 -0.000 0.000 0.207 30 L C 2.097 178.949 176.870 -0.029 0.000 1.070 30 L CA 0.565 55.331 54.840 -0.124 0.000 0.820 30 L CB -0.125 41.848 42.059 -0.143 0.000 0.992 30 L HN 0.220 nan 8.230 nan 0.000 0.466 31 E N -0.523 119.671 120.200 -0.010 0.000 2.175 31 E HA -0.047 4.303 4.350 -0.000 0.000 0.195 31 E C 0.893 177.533 176.600 0.066 0.000 0.934 31 E CA 0.363 56.776 56.400 0.020 0.000 0.870 31 E CB -0.389 29.313 29.700 0.003 0.000 0.838 31 E HN 0.332 nan 8.360 nan 0.000 0.474 32 N N 0.012 118.766 118.700 0.089 0.000 2.542 32 N HA -0.052 4.688 4.740 -0.000 0.000 0.234 32 N C -0.920 174.757 175.510 0.278 0.000 1.257 32 N CA -0.026 53.103 53.050 0.132 0.000 0.883 32 N CB 0.014 38.566 38.487 0.109 0.000 1.197 32 N HN -0.051 nan 8.380 nan 0.000 0.488 33 Y N -0.428 119.862 120.300 -0.016 0.000 2.511 33 Y HA 0.273 4.823 4.550 -0.000 0.000 0.356 33 Y C 1.037 176.935 175.900 -0.002 0.000 1.002 33 Y CA -0.187 57.907 58.100 -0.010 0.000 1.127 33 Y CB 0.581 39.034 38.460 -0.012 0.000 1.137 33 Y HN 0.228 nan 8.280 nan 0.000 0.652 34 G N 1.442 110.243 108.800 0.003 0.000 4.862 34 G HA2 -0.456 3.504 3.960 -0.000 0.000 0.344 34 G HA3 -0.456 3.504 3.960 -0.000 0.000 0.344 34 G C 1.353 176.268 174.900 0.024 0.000 1.365 34 G CA 1.124 46.220 45.100 -0.007 0.000 1.066 34 G HN 0.817 nan 8.290 nan 0.000 0.808 35 A N -0.412 122.434 122.820 0.043 0.000 3.187 35 A HA 0.684 5.004 4.320 -0.000 0.000 0.172 35 A C 1.499 179.103 177.584 0.033 0.000 1.530 35 A CA 2.822 54.878 52.037 0.032 0.000 0.741 35 A CB -0.038 18.980 19.000 0.030 0.000 1.079 35 A HN 1.226 nan 8.150 nan 0.000 0.486 36 R N -4.455 116.063 120.500 0.029 0.000 3.972 36 R HA 0.555 4.895 4.340 -0.000 0.000 0.228 36 R C -1.198 175.104 176.300 0.005 0.000 0.975 36 R CA 0.307 56.417 56.100 0.016 0.000 0.768 36 R CB 0.382 30.683 30.300 0.002 0.000 1.640 36 R HN 0.502 nan 8.270 nan 0.000 0.384 37 V N -0.188 119.718 119.914 -0.015 0.000 3.204 37 V HA 0.645 4.765 4.120 -0.000 0.000 0.316 37 V C 0.016 176.090 176.094 -0.033 0.000 1.160 37 V CA -0.639 61.641 62.300 -0.032 0.000 1.044 37 V CB 1.955 33.751 31.823 -0.046 0.000 1.136 37 V HN 0.710 nan 8.190 nan 0.000 0.455 38 E N 0.110 120.285 120.200 -0.042 0.000 4.286 38 E HA 0.376 4.726 4.350 -0.000 0.000 0.240 38 E C -0.879 175.701 176.600 -0.033 0.000 1.038 38 E CA -0.716 55.662 56.400 -0.037 0.000 1.074 38 E CB 0.861 30.536 29.700 -0.042 0.000 2.386 38 E HN 0.731 nan 8.360 nan 0.000 0.487 39 K N 0.601 120.979 120.400 -0.037 0.000 2.295 39 K HA 0.720 5.040 4.320 -0.000 0.000 0.239 39 K C -1.075 175.483 176.600 -0.070 0.000 0.991 39 K CA -0.761 55.508 56.287 -0.030 0.000 0.845 39 K CB 2.498 34.998 32.500 0.001 0.000 1.197 39 K HN 0.187 nan 8.250 nan 0.000 0.441 40 V N 0.723 120.610 119.914 -0.045 0.000 2.789 40 V HA 0.345 4.465 4.120 -0.000 0.000 0.300 40 V C -1.943 174.151 176.094 0.001 0.000 1.184 40 V CA -0.243 62.011 62.300 -0.075 0.000 0.930 40 V CB 1.954 33.782 31.823 0.008 0.000 1.041 40 V HN 1.004 nan 8.190 nan 0.000 0.430 41 E N 3.993 124.203 120.200 0.016 0.000 2.392 41 E HA 0.583 4.933 4.350 -0.000 0.000 0.269 41 E C -1.440 175.303 176.600 0.238 0.000 0.924 41 E CA -0.836 55.683 56.400 0.198 0.000 0.784 41 E CB 2.978 32.915 29.700 0.395 0.000 1.292 41 E HN 0.743 nan 8.360 nan 0.000 0.447 42 E N 2.338 122.650 120.200 0.188 0.000 2.241 42 E HA 0.112 4.462 4.350 -0.000 0.000 0.263 42 E C 0.173 176.832 176.600 0.099 0.000 0.882 42 E CA -0.475 56.001 56.400 0.126 0.000 0.769 42 E CB 0.961 30.682 29.700 0.035 0.000 1.185 42 E HN 0.380 nan 8.360 nan 0.000 0.415 43 L N 3.939 125.213 121.223 0.086 0.000 2.261 43 L HA -0.093 4.247 4.340 -0.000 0.000 0.216 43 L C 1.513 178.363 176.870 -0.034 0.000 1.114 43 L CA 2.564 57.398 54.840 -0.011 0.000 0.777 43 L CB -1.533 40.498 42.059 -0.047 0.000 0.910 43 L HN 1.055 nan 8.230 nan 0.000 0.440 44 G N 0.183 108.958 108.800 -0.041 0.000 5.306 44 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.318 44 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.318 44 G C 0.313 175.130 174.900 -0.138 0.000 1.413 44 G CA 0.375 45.451 45.100 -0.039 0.000 0.981 44 G HN 0.311 nan 8.290 nan 0.000 0.788 45 L N -0.176 121.001 121.223 -0.077 0.000 2.845 45 L HA 0.696 5.036 4.340 -0.000 0.000 0.253 45 L C -1.083 175.738 176.870 -0.081 0.000 0.959 45 L CA -0.665 54.134 54.840 -0.068 0.000 1.001 45 L CB 1.515 43.616 42.059 0.070 0.000 1.374 45 L HN 0.443 nan 8.230 nan 0.000 0.469 46 R N 3.589 123.982 120.500 -0.177 0.000 2.409 46 R HA 0.527 4.867 4.340 -0.000 0.000 0.313 46 R C -0.669 175.444 176.300 -0.312 0.000 0.953 46 R CA -0.742 55.225 56.100 -0.223 0.000 0.849 46 R CB 1.245 31.394 30.300 -0.252 0.000 1.171 46 R HN 0.384 nan 8.270 nan 0.000 0.458 47 R N 3.059 123.446 120.500 -0.188 0.000 2.619 47 R HA -0.047 4.293 4.340 -0.000 0.000 0.268 47 R C 0.824 176.981 176.300 -0.238 0.000 0.990 47 R CA 0.265 56.264 56.100 -0.168 0.000 1.092 47 R CB 0.051 30.297 30.300 -0.088 0.000 0.935 47 R HN 0.618 nan 8.270 nan 0.000 0.415 48 L N 0.881 121.970 121.223 -0.223 0.000 1.851 48 L HA -0.101 4.239 4.340 -0.000 0.000 0.228 48 L C 1.632 178.446 176.870 -0.094 0.000 1.095 48 L CA 1.863 56.579 54.840 -0.206 0.000 1.147 48 L CB -0.334 41.633 42.059 -0.153 0.000 1.019 48 L HN 0.799 nan 8.230 nan 0.000 0.580 49 A N -2.623 120.182 122.820 -0.026 0.000 1.649 49 A HA 0.182 4.502 4.320 -0.000 0.000 0.176 49 A C -0.605 177.058 177.584 0.132 0.000 1.524 49 A CA -0.018 52.063 52.037 0.075 0.000 1.448 49 A CB -0.192 18.910 19.000 0.171 0.000 1.334 49 A HN 0.423 nan 8.150 nan 0.000 0.693 50 Y N 0.969 121.263 120.300 -0.010 0.000 2.528 50 Y HA 0.804 5.354 4.550 -0.000 0.000 0.335 50 Y C -2.888 173.018 175.900 0.010 0.000 1.093 50 Y CA -3.968 54.132 58.100 -0.000 0.000 1.134 50 Y CB 0.123 38.584 38.460 0.002 0.000 1.253 50 Y HN 0.179 nan 8.280 nan 0.000 0.478 51 P HA 0.306 nan 4.420 nan 0.000 0.271 51 P C -0.803 176.335 177.300 -0.270 0.000 1.216 51 P CA 0.430 63.436 63.100 -0.156 0.000 0.776 51 P CB 1.429 33.115 31.700 -0.024 0.000 0.881 52 I N 0.232 120.660 120.570 -0.236 0.000 2.994 52 I HA 0.452 4.622 4.170 -0.000 0.000 0.306 52 I C 0.432 176.506 176.117 -0.071 0.000 1.195 52 I CA -1.278 59.916 61.300 -0.176 0.000 1.001 52 I CB 1.956 39.807 38.000 -0.247 0.000 1.244 52 I HN 0.420 nan 8.210 nan 0.000 0.437 53 A N 3.362 126.163 122.820 -0.031 0.000 2.816 53 A HA -0.226 4.094 4.320 -0.000 0.000 0.270 53 A C 0.628 178.208 177.584 -0.007 0.000 1.413 53 A CA 1.303 53.334 52.037 -0.011 0.000 0.866 53 A CB -1.596 17.398 19.000 -0.010 0.000 1.032 53 A HN 0.819 nan 8.150 nan 0.000 0.642 54 K N -1.388 119.008 120.400 -0.007 0.000 3.162 54 K HA -0.180 4.140 4.320 -0.000 0.000 0.268 54 K C -0.514 176.084 176.600 -0.004 0.000 1.062 54 K CA 1.378 57.666 56.287 0.000 0.000 0.769 54 K CB -2.225 30.278 32.500 0.006 0.000 1.274 54 K HN 1.257 nan 8.250 nan 0.000 0.478 55 D N -0.422 119.968 120.400 -0.016 0.000 2.633 55 D HA 0.083 4.723 4.640 -0.000 0.000 0.198 55 D C -2.557 173.725 176.300 -0.030 0.000 1.273 55 D CA -0.837 53.156 54.000 -0.012 0.000 0.830 55 D CB 1.685 42.484 40.800 -0.001 0.000 1.771 55 D HN -0.139 nan 8.370 nan 0.000 0.547 56 P HA 0.084 nan 4.420 nan 0.000 0.258 56 P C -0.428 176.857 177.300 -0.024 0.000 1.403 56 P CA 0.276 63.353 63.100 -0.038 0.000 0.826 56 P CB 0.442 32.133 31.700 -0.015 0.000 1.414 57 Q N -0.832 118.966 119.800 -0.004 0.000 2.587 57 Q HA 0.835 5.175 4.340 -0.000 0.000 0.293 57 Q C -0.007 176.032 176.000 0.064 0.000 1.083 57 Q CA -0.744 55.073 55.803 0.023 0.000 0.792 57 Q CB 1.970 30.725 28.738 0.029 0.000 1.484 57 Q HN 0.073 nan 8.270 nan 0.000 0.446 58 G N -0.681 108.188 108.800 0.115 0.000 2.313 58 G HA2 0.321 4.281 3.960 -0.000 0.000 0.296 58 G HA3 0.321 4.281 3.960 -0.000 0.000 0.296 58 G C -2.562 172.517 174.900 0.299 0.000 1.356 58 G CA -0.675 44.544 45.100 0.197 0.000 0.833 58 G HN 0.412 nan 8.290 nan 0.000 0.552 59 Y N -0.341 120.072 120.300 0.188 0.000 2.485 59 Y HA 0.854 5.404 4.550 -0.000 0.000 0.345 59 Y C -1.445 174.611 175.900 0.261 0.000 0.998 59 Y CA -1.625 56.587 58.100 0.187 0.000 1.059 59 Y CB 1.828 40.330 38.460 0.070 0.000 1.234 59 Y HN 0.509 nan 8.280 nan 0.000 0.461 60 F N 4.328 123.787 119.950 -0.817 0.000 2.620 60 F HA 0.801 5.328 4.527 -0.000 0.000 0.320 60 F C -1.041 174.354 175.800 -0.675 0.000 1.069 60 F CA -0.829 56.836 58.000 -0.559 0.000 0.953 60 F CB 1.910 40.734 39.000 -0.293 0.000 1.322 60 F HN 0.416 nan 8.300 nan 0.000 0.479 61 L N -0.427 120.669 121.223 -0.212 0.000 2.669 61 L HA 0.558 4.898 4.340 -0.000 0.000 0.255 61 L C -1.992 174.849 176.870 -0.048 0.000 1.123 61 L CA -0.824 53.899 54.840 -0.195 0.000 0.941 61 L CB 2.818 44.723 42.059 -0.257 0.000 1.552 61 L HN 0.727 nan 8.230 nan 0.000 0.394 62 W N -0.270 120.727 121.300 -0.504 0.000 3.319 62 W HA 0.599 5.259 4.660 -0.000 0.000 0.300 62 W C -2.306 173.853 176.519 -0.600 0.000 1.244 62 W CA -0.661 56.449 57.345 -0.391 0.000 1.193 62 W CB 0.733 30.100 29.460 -0.155 0.000 1.359 62 W HN 0.299 nan 8.180 nan 0.000 0.568 63 Y N 1.742 121.431 120.300 -1.018 0.000 2.818 63 Y HA 0.648 5.198 4.550 -0.000 0.000 0.322 63 Y C -0.636 174.542 175.900 -1.202 0.000 1.323 63 Y CA -1.199 56.318 58.100 -0.972 0.000 1.090 63 Y CB 2.119 40.326 38.460 -0.422 0.000 1.328 63 Y HN 0.443 nan 8.280 nan 0.000 0.482 64 Q N 1.548 121.075 119.800 -0.455 0.000 2.429 64 Q HA 0.631 4.971 4.340 -0.000 0.000 0.247 64 Q C -2.018 173.912 176.000 -0.118 0.000 0.915 64 Q CA -0.443 55.197 55.803 -0.271 0.000 0.971 64 Q CB 2.063 30.617 28.738 -0.306 0.000 1.468 64 Q HN 0.664 nan 8.270 nan 0.000 0.439 65 V N -0.239 119.663 119.914 -0.020 0.000 3.089 65 V HA 0.759 4.879 4.120 -0.000 0.000 0.312 65 V C -1.312 174.820 176.094 0.063 0.000 1.433 65 V CA -0.806 61.494 62.300 -0.001 0.000 1.025 65 V CB 1.998 33.804 31.823 -0.027 0.000 1.077 65 V HN 0.793 nan 8.190 nan 0.000 0.478 66 E N 0.385 120.624 120.200 0.066 0.000 2.308 66 E HA 0.745 5.095 4.350 -0.000 0.000 0.275 66 E C -1.203 175.518 176.600 0.200 0.000 0.890 66 E CA -0.752 55.663 56.400 0.025 0.000 0.754 66 E CB 2.187 31.814 29.700 -0.122 0.000 1.207 66 E HN 0.967 nan 8.360 nan 0.000 0.426 67 M N 1.186 121.048 119.600 0.436 0.000 2.773 67 M HA 0.620 5.100 4.480 -0.000 0.000 0.270 67 M C -2.870 173.632 176.300 0.337 0.000 1.238 67 M CA -2.139 53.377 55.300 0.361 0.000 0.832 67 M CB 2.224 35.023 32.600 0.331 0.000 1.672 67 M HN 0.066 nan 8.290 nan 0.000 0.480 68 P HA 0.091 nan 4.420 nan 0.000 0.271 68 P C -0.183 177.163 177.300 0.076 0.000 1.226 68 P CA 0.103 63.256 63.100 0.088 0.000 0.765 68 P CB 0.536 32.211 31.700 -0.041 0.000 0.835 69 E N 3.687 123.933 120.200 0.077 0.000 2.114 69 E HA -0.326 4.024 4.350 -0.000 0.000 0.199 69 E C 0.964 177.562 176.600 -0.004 0.000 1.008 69 E CA 1.634 58.050 56.400 0.026 0.000 0.810 69 E CB -0.644 29.082 29.700 0.043 0.000 0.739 69 E HN 0.502 nan 8.360 nan 0.000 0.456 70 D N 1.270 121.666 120.400 -0.007 0.000 2.084 70 D HA -0.211 4.429 4.640 -0.000 0.000 0.194 70 D C 1.905 178.193 176.300 -0.021 0.000 0.990 70 D CA 0.910 54.898 54.000 -0.020 0.000 0.826 70 D CB -0.489 40.291 40.800 -0.033 0.000 0.971 70 D HN 0.070 nan 8.370 nan 0.000 0.453 71 R N 0.624 121.105 120.500 -0.031 0.000 2.328 71 R HA 0.040 4.380 4.340 -0.000 0.000 0.207 71 R C 2.357 178.702 176.300 0.075 0.000 1.056 71 R CA 0.013 56.116 56.100 0.004 0.000 1.016 71 R CB -0.605 29.642 30.300 -0.089 0.000 0.872 71 R HN 0.267 nan 8.270 nan 0.000 0.471 72 V N 1.494 121.427 119.914 0.032 0.000 2.307 72 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 72 V C 1.409 177.499 176.094 -0.006 0.000 1.045 72 V CA 1.440 63.738 62.300 -0.003 0.000 1.024 72 V CB -0.404 31.369 31.823 -0.083 0.000 0.651 72 V HN 0.312 nan 8.190 nan 0.000 0.449 73 N N 1.362 120.056 118.700 -0.009 0.000 2.601 73 N HA -0.066 4.674 4.740 -0.000 0.000 0.201 73 N C 0.545 176.058 175.510 0.006 0.000 1.355 73 N CA 1.165 54.211 53.050 -0.006 0.000 0.880 73 N CB -0.141 38.341 38.487 -0.008 0.000 1.071 73 N HN 0.802 nan 8.380 nan 0.000 0.454 74 D N -2.110 118.301 120.400 0.019 0.000 2.107 74 D HA -0.076 4.564 4.640 -0.000 0.000 0.458 74 D C 1.481 177.807 176.300 0.044 0.000 0.958 74 D CA -0.393 53.624 54.000 0.028 0.000 0.966 74 D CB -0.303 40.516 40.800 0.031 0.000 1.526 74 D HN -0.031 nan 8.370 nan 0.000 0.505 75 L N 2.004 123.264 121.223 0.062 0.000 1.994 75 L HA 0.041 4.381 4.340 -0.000 0.000 0.208 75 L C 2.331 179.202 176.870 0.002 0.000 1.071 75 L CA 2.580 57.453 54.840 0.056 0.000 0.745 75 L CB -0.877 41.228 42.059 0.078 0.000 0.892 75 L HN 0.098 nan 8.230 nan 0.000 0.431 76 A N -0.106 122.713 122.820 -0.002 0.000 1.970 76 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 76 A C 2.084 179.667 177.584 -0.001 0.000 1.170 76 A CA 0.519 52.552 52.037 -0.007 0.000 0.645 76 A CB -0.319 18.677 19.000 -0.006 0.000 0.816 76 A HN 0.481 nan 8.150 nan 0.000 0.447 77 R N 0.107 120.609 120.500 0.003 0.000 2.092 77 R HA -0.126 4.214 4.340 -0.000 0.000 0.231 77 R C 1.789 178.092 176.300 0.005 0.000 1.119 77 R CA 1.356 57.459 56.100 0.005 0.000 0.970 77 R CB -0.854 29.450 30.300 0.007 0.000 0.864 77 R HN 0.591 nan 8.270 nan 0.000 0.440 78 E N 1.545 121.750 120.200 0.007 0.000 2.164 78 E HA -0.197 4.153 4.350 -0.000 0.000 0.206 78 E C 1.649 178.249 176.600 -0.001 0.000 1.032 78 E CA 1.686 58.089 56.400 0.006 0.000 0.832 78 E CB -0.159 29.545 29.700 0.007 0.000 0.742 78 E HN 0.456 nan 8.360 nan 0.000 0.460 79 L N -1.747 119.473 121.223 -0.005 0.000 2.642 79 L HA 0.305 4.645 4.340 -0.000 0.000 0.233 79 L C 2.526 179.394 176.870 -0.003 0.000 1.077 79 L CA 0.061 54.898 54.840 -0.006 0.000 0.879 79 L CB -0.138 41.915 42.059 -0.010 0.000 1.151 79 L HN -0.049 nan 8.230 nan 0.000 0.495 80 R N 1.060 121.559 120.500 -0.001 0.000 2.148 80 R HA -0.055 4.285 4.340 -0.000 0.000 0.227 80 R C 2.191 178.492 176.300 0.002 0.000 1.103 80 R CA 1.107 57.207 56.100 0.000 0.000 0.983 80 R CB -0.105 30.197 30.300 0.003 0.000 0.874 80 R HN 0.277 nan 8.270 nan 0.000 0.451 81 I N 0.595 121.166 120.570 0.002 0.000 2.127 81 I HA -0.277 3.893 4.170 -0.000 0.000 0.241 81 I C 1.115 177.234 176.117 0.002 0.000 1.075 81 I CA 1.233 62.535 61.300 0.003 0.000 1.334 81 I CB -0.260 37.742 38.000 0.003 0.000 1.040 81 I HN 0.131 nan 8.210 nan 0.000 0.405 82 R N 1.380 121.880 120.500 0.001 0.000 2.905 82 R HA -0.073 4.267 4.340 -0.000 0.000 0.273 82 R C 0.700 177.000 176.300 -0.000 0.000 1.033 82 R CA -0.105 55.995 56.100 0.000 0.000 1.182 82 R CB 0.132 30.431 30.300 -0.001 0.000 1.097 82 R HN 0.141 nan 8.270 nan 0.000 0.504 83 D N 0.518 120.918 120.400 -0.000 0.000 2.392 83 D HA -0.079 4.561 4.640 -0.000 0.000 0.228 83 D C 0.777 177.075 176.300 -0.003 0.000 1.003 83 D CA 0.744 54.744 54.000 -0.000 0.000 0.917 83 D CB 0.010 40.810 40.800 0.001 0.000 0.890 83 D HN 0.340 nan 8.370 nan 0.000 0.532 84 N N 0.091 118.788 118.700 -0.004 0.000 2.141 84 N HA -0.049 4.691 4.740 -0.000 0.000 0.187 84 N C 0.514 176.016 175.510 -0.014 0.000 1.068 84 N CA 0.271 53.316 53.050 -0.008 0.000 0.906 84 N CB -0.629 37.855 38.487 -0.006 0.000 1.069 84 N HN -0.062 nan 8.380 nan 0.000 0.461 85 V N 2.767 122.673 119.914 -0.014 0.000 2.694 85 V HA -0.052 4.068 4.120 -0.000 0.000 0.306 85 V C 1.613 177.699 176.094 -0.013 0.000 1.054 85 V CA 0.673 62.961 62.300 -0.020 0.000 1.161 85 V CB 0.566 32.382 31.823 -0.012 0.000 0.916 85 V HN 0.612 nan 8.190 nan 0.000 0.490 86 R N 2.530 123.020 120.500 -0.017 0.000 2.582 86 R HA 0.324 4.664 4.340 -0.000 0.000 0.285 86 R C -0.027 176.276 176.300 0.006 0.000 0.940 86 R CA -0.526 55.572 56.100 -0.003 0.000 1.072 86 R CB 0.851 31.150 30.300 -0.002 0.000 1.527 86 R HN 0.509 nan 8.270 nan 0.000 0.538 87 R N 1.303 121.803 120.500 0.000 0.000 2.533 87 R HA 0.554 4.894 4.340 -0.000 0.000 0.288 87 R C -1.395 174.917 176.300 0.020 0.000 1.039 87 R CA -0.746 55.366 56.100 0.019 0.000 0.909 87 R CB 2.557 32.878 30.300 0.035 0.000 1.195 87 R HN -0.048 nan 8.270 nan 0.000 0.438 88 V N 2.732 122.666 119.914 0.034 0.000 3.087 88 V HA 0.580 4.700 4.120 -0.000 0.000 0.306 88 V C -0.930 175.197 176.094 0.054 0.000 1.187 88 V CA -0.849 61.477 62.300 0.043 0.000 0.999 88 V CB 2.549 34.389 31.823 0.028 0.000 1.049 88 V HN 0.636 nan 8.190 nan 0.000 0.431 89 M N 3.430 123.074 119.600 0.073 0.000 2.150 89 M HA 0.504 4.984 4.480 -0.000 0.000 0.255 89 M C -1.242 175.107 176.300 0.082 0.000 0.963 89 M CA -0.038 55.306 55.300 0.074 0.000 1.033 89 M CB 1.594 34.249 32.600 0.091 0.000 2.007 89 M HN 0.405 nan 8.290 nan 0.000 0.462 90 V N 4.071 124.010 119.914 0.041 0.000 2.498 90 V HA 0.726 4.846 4.120 -0.000 0.000 0.279 90 V C -0.423 175.691 176.094 0.033 0.000 1.048 90 V CA -0.576 61.735 62.300 0.018 0.000 0.967 90 V CB 1.475 33.255 31.823 -0.072 0.000 0.988 90 V HN 0.552 nan 8.190 nan 0.000 0.473 91 V N 5.003 124.970 119.914 0.089 0.000 2.532 91 V HA 0.278 4.398 4.120 -0.000 0.000 0.294 91 V C -0.108 176.116 176.094 0.217 0.000 1.036 91 V CA -1.234 61.141 62.300 0.124 0.000 0.876 91 V CB 1.776 33.678 31.823 0.132 0.000 1.012 91 V HN 0.859 nan 8.190 nan 0.000 0.432 92 K N 2.813 123.369 120.400 0.260 0.000 2.319 92 K HA 0.197 4.517 4.320 -0.000 0.000 0.277 92 K C 0.372 177.100 176.600 0.215 0.000 1.111 92 K CA 0.156 56.691 56.287 0.413 0.000 1.093 92 K CB 0.162 32.870 32.500 0.346 0.000 0.910 92 K HN 0.608 nan 8.250 nan 0.000 0.452 93 S N 2.337 118.144 115.700 0.179 0.000 2.610 93 S HA 0.138 4.608 4.470 -0.000 0.000 0.273 93 S C 0.763 175.402 174.600 0.064 0.000 1.274 93 S CA -0.584 57.686 58.200 0.118 0.000 1.023 93 S CB 1.714 64.989 63.200 0.126 0.000 0.962 93 S HN 0.793 nan 8.310 nan 0.000 0.523 94 Q N 0.095 119.931 119.800 0.059 0.000 1.700 94 Q HA 0.107 4.447 4.340 -0.000 0.000 0.157 94 Q C -1.233 174.791 176.000 0.042 0.000 0.667 94 Q CA 0.165 55.989 55.803 0.035 0.000 0.718 94 Q CB 0.377 29.132 28.738 0.028 0.000 1.160 94 Q HN 0.568 nan 8.270 nan 0.000 0.356 95 E N 0.997 121.231 120.200 0.057 0.000 2.675 95 E HA 0.143 4.493 4.350 -0.000 0.000 0.388 95 E C -2.119 174.533 176.600 0.087 0.000 1.064 95 E CA -0.382 56.056 56.400 0.062 0.000 0.749 95 E CB 0.965 30.697 29.700 0.054 0.000 1.534 95 E HN 0.384 nan 8.360 nan 0.000 0.388 96 P HA 0.253 nan 4.420 nan 0.000 0.215 96 P C -0.361 177.072 177.300 0.221 0.000 1.173 96 P CA 0.296 63.476 63.100 0.134 0.000 0.663 96 P CB 0.331 32.100 31.700 0.114 0.000 0.720 97 F N -1.858 118.103 119.950 0.018 0.000 2.708 97 F HA 0.555 5.082 4.527 -0.000 0.000 0.309 97 F C -2.118 173.687 175.800 0.008 0.000 1.120 97 F CA -1.119 56.889 58.000 0.012 0.000 0.978 97 F CB 0.763 39.769 39.000 0.010 0.000 1.283 97 F HN 0.062 nan 8.300 nan 0.000 0.439 98 L N 3.878 124.425 121.223 -1.128 0.000 2.362 98 L HA 0.774 5.114 4.340 -0.000 0.000 0.271 98 L C -0.114 176.046 176.870 -1.183 0.000 1.002 98 L CA -1.158 53.154 54.840 -0.879 0.000 0.818 98 L CB 2.096 43.915 42.059 -0.400 0.000 1.298 98 L HN 0.923 nan 8.230 nan 0.000 0.420 99 A N 3.480 125.932 122.820 -0.614 0.000 3.051 99 A HA 0.058 4.378 4.320 -0.000 0.000 0.275 99 A C 0.680 178.144 177.584 -0.200 0.000 1.900 99 A CA 0.206 52.050 52.037 -0.322 0.000 1.496 99 A CB -0.997 17.920 19.000 -0.138 0.000 1.013 99 A HN 0.851 nan 8.150 nan 0.000 0.611 100 N N -0.626 117.953 118.700 -0.201 0.000 2.641 100 N HA -0.162 4.578 4.740 -0.000 0.000 0.267 100 N C -0.279 175.175 175.510 -0.093 0.000 1.087 100 N CA 1.112 54.112 53.050 -0.084 0.000 0.731 100 N CB -1.132 37.343 38.487 -0.019 0.000 0.886 100 N HN 1.486 nan 8.380 nan 0.000 0.547 101 A N 0.000 122.746 122.820 -0.123 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 51.982 52.037 -0.092 0.000 0.836 101 A CB 0.000 18.941 19.000 -0.098 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486