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 1l4d_1_B DATA FIRST_RESID 14 DATA SEQUENCE NNSQLVVSVA GTVEGTNQDI SLKFFEIDLT SRPXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXAMPHK LEKADLLKAI QEQLIANVHS NDDYFEVIDF ASDATITDRN DATA SEQUENCE GKVYFADKDG SVTLPTQPVQ EFLLSGHVRV RPYK 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 14 N HA 0.000 nan 4.740 nan 0.000 0.220 14 N C 0.000 175.530 175.510 0.033 0.000 1.280 14 N CA 0.000 53.063 53.050 0.022 0.000 0.885 14 N CB 0.000 38.500 38.487 0.021 0.000 1.341 15 N N -0.506 118.219 118.700 0.041 0.000 2.262 15 N HA 0.556 5.295 4.740 -0.001 0.000 0.295 15 N C -1.476 174.078 175.510 0.073 0.000 1.161 15 N CA -0.409 52.680 53.050 0.065 0.000 0.767 15 N CB 2.017 40.547 38.487 0.070 0.000 1.499 15 N HN 0.216 nan 8.380 nan 0.000 0.476 16 S N 0.798 116.570 115.700 0.120 0.000 2.558 16 S HA 0.135 4.605 4.470 -0.001 0.000 0.287 16 S C -0.179 174.470 174.600 0.082 0.000 1.321 16 S CA -0.065 58.219 58.200 0.139 0.000 1.048 16 S CB -0.011 63.373 63.200 0.305 0.000 0.844 16 S HN 0.493 nan 8.310 nan 0.000 0.512 17 Q N 0.645 120.501 119.800 0.095 0.000 2.462 17 Q HA 0.662 5.002 4.340 -0.001 0.000 0.285 17 Q C -1.794 174.261 176.000 0.091 0.000 1.035 17 Q CA -1.099 54.737 55.803 0.055 0.000 0.799 17 Q CB 1.188 29.947 28.738 0.035 0.000 1.452 17 Q HN 0.439 nan 8.270 nan 0.000 0.404 18 L N 1.690 122.931 121.223 0.029 0.000 2.265 18 L HA 0.440 4.779 4.340 -0.001 0.000 0.289 18 L C -1.282 175.572 176.870 -0.027 0.000 1.033 18 L CA -0.493 54.356 54.840 0.016 0.000 0.814 18 L CB 1.729 43.755 42.059 -0.054 0.000 1.203 18 L HN 0.602 nan 8.230 nan 0.000 0.423 19 V N 6.531 126.441 119.914 -0.007 0.000 2.389 19 V HA 0.226 4.345 4.120 -0.001 0.000 0.264 19 V C 0.033 176.078 176.094 -0.082 0.000 1.049 19 V CA -0.475 61.818 62.300 -0.011 0.000 0.932 19 V CB 1.184 33.034 31.823 0.044 0.000 1.011 19 V HN 0.515 nan 8.190 nan 0.000 0.475 20 V N 5.039 124.815 119.914 -0.230 0.000 2.334 20 V HA 0.343 4.462 4.120 -0.001 0.000 0.267 20 V C 0.523 176.529 176.094 -0.146 0.000 1.040 20 V CA 0.143 62.240 62.300 -0.338 0.000 0.866 20 V CB 1.374 32.666 31.823 -0.884 0.000 1.019 20 V HN 0.875 nan 8.190 nan 0.000 0.468 21 S N 5.700 121.348 115.700 -0.085 0.000 2.259 21 S HA 0.584 5.053 4.470 -0.001 0.000 0.181 21 S C -0.615 173.925 174.600 -0.099 0.000 1.589 21 S CA -0.468 57.683 58.200 -0.082 0.000 1.234 21 S CB 0.579 63.645 63.200 -0.223 0.000 1.119 21 S HN 0.723 nan 8.310 nan 0.000 0.458 22 V N 1.035 120.914 119.914 -0.058 0.000 3.158 22 V HA 1.092 5.212 4.120 -0.001 0.000 0.315 22 V C 0.029 176.045 176.094 -0.130 0.000 1.148 22 V CA -0.736 61.506 62.300 -0.096 0.000 1.042 22 V CB 1.154 32.978 31.823 0.001 0.000 1.101 22 V HN 0.840 nan 8.190 nan 0.000 0.448 23 A N -0.148 122.514 122.820 -0.263 0.000 2.485 23 A HA 1.007 5.327 4.320 -0.001 0.000 0.292 23 A C -0.005 177.497 177.584 -0.136 0.000 1.147 23 A CA -0.324 51.580 52.037 -0.222 0.000 0.750 23 A CB 1.440 20.248 19.000 -0.320 0.000 1.331 23 A HN 1.945 nan 8.150 nan 0.000 0.419 24 G N -0.721 108.039 108.800 -0.066 0.000 2.441 24 G HA2 0.583 4.543 3.960 -0.001 0.000 0.334 24 G HA3 0.583 4.543 3.960 -0.001 0.000 0.334 24 G C -0.861 174.041 174.900 0.003 0.000 1.161 24 G CA -0.364 44.700 45.100 -0.060 0.000 0.935 24 G HN 0.722 nan 8.290 nan 0.000 0.488 25 T N 0.605 115.150 114.554 -0.016 0.000 2.937 25 T HA 0.317 4.666 4.350 -0.001 0.000 0.297 25 T C -0.110 174.545 174.700 -0.074 0.000 0.991 25 T CA -0.322 61.764 62.100 -0.022 0.000 0.990 25 T CB 1.582 70.455 68.868 0.010 0.000 0.991 25 T HN 0.401 nan 8.240 nan 0.000 0.440 26 V N 4.044 123.902 119.914 -0.093 0.000 2.450 26 V HA 0.075 4.194 4.120 -0.001 0.000 0.281 26 V C 1.079 177.169 176.094 -0.008 0.000 1.019 26 V CA -0.274 61.994 62.300 -0.053 0.000 1.062 26 V CB -0.162 31.659 31.823 -0.003 0.000 0.979 26 V HN 0.811 nan 8.190 nan 0.000 0.477 27 E N 3.617 123.819 120.200 0.004 0.000 2.568 27 E HA 0.141 4.491 4.350 -0.001 0.000 0.262 27 E C 1.331 177.940 176.600 0.016 0.000 0.961 27 E CA 1.005 57.410 56.400 0.008 0.000 0.945 27 E CB 0.407 30.114 29.700 0.012 0.000 0.924 27 E HN 1.100 nan 8.360 nan 0.000 0.467 28 G N 2.649 111.454 108.800 0.009 0.000 2.162 28 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.260 28 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.260 28 G C 0.343 175.249 174.900 0.010 0.000 0.976 28 G CA 0.716 45.823 45.100 0.011 0.000 0.655 28 G HN 0.744 nan 8.290 nan 0.000 0.533 29 T N -4.047 110.510 114.554 0.005 0.000 2.812 29 T HA 0.643 4.993 4.350 -0.001 0.000 0.294 29 T C 0.243 174.937 174.700 -0.010 0.000 1.159 29 T CA -0.114 61.988 62.100 0.004 0.000 1.008 29 T CB 1.650 70.526 68.868 0.014 0.000 1.289 29 T HN -0.103 nan 8.240 nan 0.000 0.514 30 N N 0.521 119.214 118.700 -0.011 0.000 2.230 30 N HA 0.134 4.874 4.740 -0.001 0.000 0.202 30 N C 0.137 175.633 175.510 -0.023 0.000 1.119 30 N CA -0.129 52.907 53.050 -0.023 0.000 0.851 30 N CB 0.341 38.816 38.487 -0.021 0.000 0.990 30 N HN 0.805 nan 8.380 nan 0.000 0.497 31 Q N 0.311 120.103 119.800 -0.014 0.000 2.267 31 Q HA 0.253 4.593 4.340 -0.001 0.000 0.255 31 Q C -1.005 174.978 176.000 -0.029 0.000 0.923 31 Q CA -0.269 55.526 55.803 -0.012 0.000 0.925 31 Q CB 1.167 29.906 28.738 0.003 0.000 1.195 31 Q HN -0.071 nan 8.270 nan 0.000 0.417 32 D N 2.684 123.074 120.400 -0.016 0.000 2.277 32 D HA 0.470 5.110 4.640 -0.001 0.000 0.250 32 D C -0.697 175.574 176.300 -0.047 0.000 1.032 32 D CA -0.307 53.691 54.000 -0.004 0.000 0.947 32 D CB 1.376 42.212 40.800 0.059 0.000 1.159 32 D HN 0.478 nan 8.370 nan 0.000 0.460 33 I N 0.118 120.635 120.570 -0.088 0.000 2.689 33 I HA 0.114 4.283 4.170 -0.001 0.000 0.299 33 I C 0.011 176.080 176.117 -0.080 0.000 1.059 33 I CA -0.413 60.803 61.300 -0.141 0.000 1.055 33 I CB 2.085 39.863 38.000 -0.371 0.000 1.243 33 I HN 0.104 nan 8.210 nan 0.000 0.425 34 S N 5.626 121.300 115.700 -0.043 0.000 2.562 34 S HA 0.770 5.240 4.470 -0.001 0.000 0.275 34 S C -0.830 173.763 174.600 -0.011 0.000 1.281 34 S CA -0.371 57.823 58.200 -0.010 0.000 1.045 34 S CB 0.237 63.455 63.200 0.030 0.000 0.962 34 S HN 0.426 nan 8.310 nan 0.000 0.503 35 L N 3.814 125.045 121.223 0.013 0.000 2.410 35 L HA 0.508 4.848 4.340 -0.001 0.000 0.270 35 L C -0.202 176.735 176.870 0.112 0.000 0.983 35 L CA -0.843 54.022 54.840 0.041 0.000 0.822 35 L CB 1.956 44.037 42.059 0.036 0.000 1.285 35 L HN 0.595 nan 8.230 nan 0.000 0.409 36 K N 2.875 123.352 120.400 0.128 0.000 2.447 36 K HA 0.165 4.484 4.320 -0.001 0.000 0.281 36 K C -0.693 176.100 176.600 0.321 0.000 1.031 36 K CA -0.299 56.102 56.287 0.191 0.000 1.019 36 K CB 0.445 33.011 32.500 0.110 0.000 0.918 36 K HN 0.425 nan 8.250 nan 0.000 0.476 37 F N 5.507 125.531 119.950 0.123 0.000 2.411 37 F HA 0.467 4.994 4.527 -0.001 0.000 0.350 37 F C -0.863 175.019 175.800 0.138 0.000 1.114 37 F CA -0.979 57.061 58.000 0.066 0.000 1.135 37 F CB 0.325 39.304 39.000 -0.035 0.000 1.120 37 F HN 0.389 nan 8.300 nan 0.000 0.495 38 F N 0.563 120.445 119.950 -0.114 0.000 2.782 38 F HA 0.820 5.346 4.527 -0.001 0.000 0.366 38 F C -1.070 174.690 175.800 -0.068 0.000 1.171 38 F CA -1.625 56.249 58.000 -0.209 0.000 1.064 38 F CB 0.867 39.799 39.000 -0.114 0.000 1.449 38 F HN 0.458 nan 8.300 nan 0.000 0.520 39 E N 0.279 120.538 120.200 0.098 0.000 2.312 39 E HA 0.646 4.996 4.350 -0.001 0.000 0.267 39 E C -1.448 175.247 176.600 0.157 0.000 0.894 39 E CA -0.835 55.582 56.400 0.028 0.000 0.773 39 E CB 3.139 32.853 29.700 0.024 0.000 1.241 39 E HN 0.489 nan 8.360 nan 0.000 0.432 40 I N 1.728 122.342 120.570 0.074 0.000 2.498 40 I HA 0.268 4.437 4.170 -0.001 0.000 0.290 40 I C -0.636 175.501 176.117 0.033 0.000 1.032 40 I CA -0.911 60.447 61.300 0.096 0.000 1.073 40 I CB 1.745 39.799 38.000 0.091 0.000 1.251 40 I HN 0.319 nan 8.210 nan 0.000 0.426 41 D N 6.438 126.856 120.400 0.030 0.000 2.304 41 D HA 0.490 5.130 4.640 -0.001 0.000 0.247 41 D C -0.478 175.805 176.300 -0.029 0.000 1.089 41 D CA 0.012 54.017 54.000 0.009 0.000 0.910 41 D CB 1.909 42.722 40.800 0.020 0.000 1.199 41 D HN 0.254 nan 8.370 nan 0.000 0.426 42 L N 1.504 122.691 121.223 -0.061 0.000 2.333 42 L HA 0.432 4.772 4.340 -0.001 0.000 0.280 42 L C 0.755 177.626 176.870 0.002 0.000 1.004 42 L CA -0.466 54.275 54.840 -0.164 0.000 0.820 42 L CB 1.820 43.576 42.059 -0.505 0.000 1.247 42 L HN 0.467 nan 8.230 nan 0.000 0.416 43 T N -2.450 112.147 114.554 0.072 0.000 2.591 43 T HA 0.228 4.578 4.350 -0.001 0.000 0.274 43 T C 0.669 175.471 174.700 0.168 0.000 0.945 43 T CA 0.045 62.232 62.100 0.144 0.000 1.087 43 T CB 1.516 70.427 68.868 0.073 0.000 1.416 43 T HN 0.295 nan 8.240 nan 0.000 0.514 44 S N -0.205 115.550 115.700 0.091 0.000 2.356 44 S HA 0.218 4.688 4.470 -0.001 0.000 0.219 44 S C 0.684 175.312 174.600 0.045 0.000 1.036 44 S CA 0.742 58.976 58.200 0.055 0.000 0.965 44 S CB -0.636 62.580 63.200 0.026 0.000 0.864 44 S HN 1.032 nan 8.310 nan 0.000 0.471 45 R N 0.694 121.216 120.500 0.037 0.000 4.584 45 R HA 0.135 4.474 4.340 -0.001 0.000 0.251 45 R C -3.306 173.007 176.300 0.022 0.000 0.957 45 R CA -0.818 55.298 56.100 0.027 0.000 1.195 45 R CB -0.971 29.342 30.300 0.021 0.000 1.233 45 R HN 0.214 nan 8.270 nan 0.000 0.630 70 M N 1.901 121.499 119.600 -0.004 0.000 2.631 70 M HA 0.527 5.006 4.480 -0.001 0.000 0.288 70 M C -2.680 173.598 176.300 -0.037 0.000 1.260 70 M CA -1.895 53.395 55.300 -0.015 0.000 0.842 70 M CB 2.868 35.456 32.600 -0.020 0.000 1.743 70 M HN 0.457 nan 8.290 nan 0.000 0.461 71 P HA 0.123 nan 4.420 nan 0.000 0.274 71 P C -0.331 176.931 177.300 -0.063 0.000 1.256 71 P CA 0.009 63.109 63.100 0.001 0.000 0.795 71 P CB 0.428 32.136 31.700 0.013 0.000 1.038 72 H N -0.962 118.063 119.070 -0.075 0.000 2.524 72 H HA 0.019 4.574 4.556 -0.001 0.000 0.282 72 H C 0.736 175.969 175.328 -0.159 0.000 1.016 72 H CA 1.087 57.053 56.048 -0.136 0.000 1.270 72 H CB 0.083 29.779 29.762 -0.111 0.000 1.394 72 H HN 0.166 nan 8.280 nan 0.000 0.568 73 K N 1.347 121.742 120.400 -0.008 0.000 2.299 73 K HA 0.208 4.527 4.320 -0.001 0.000 0.268 73 K C -1.041 175.532 176.600 -0.044 0.000 1.075 73 K CA -0.262 56.007 56.287 -0.030 0.000 0.936 73 K CB 0.100 32.601 32.500 0.002 0.000 1.228 73 K HN 0.109 nan 8.250 nan 0.000 0.454 74 L N 2.974 124.151 121.223 -0.077 0.000 2.418 74 L HA 0.280 4.620 4.340 -0.001 0.000 0.265 74 L C 0.306 177.171 176.870 -0.009 0.000 1.143 74 L CA -0.565 54.242 54.840 -0.054 0.000 0.809 74 L CB 0.916 42.922 42.059 -0.089 0.000 1.124 74 L HN 0.532 nan 8.230 nan 0.000 0.456 75 E N 1.995 122.206 120.200 0.019 0.000 2.158 75 E HA 0.152 4.502 4.350 -0.001 0.000 0.271 75 E C 0.208 176.858 176.600 0.084 0.000 0.911 75 E CA -0.605 55.821 56.400 0.043 0.000 0.767 75 E CB 2.036 31.759 29.700 0.037 0.000 1.120 75 E HN 0.372 nan 8.360 nan 0.000 0.405 76 K N 2.522 122.987 120.400 0.109 0.000 2.052 76 K HA -0.245 4.074 4.320 -0.001 0.000 0.215 76 K C 1.558 178.249 176.600 0.152 0.000 1.053 76 K CA 1.879 58.282 56.287 0.193 0.000 0.934 76 K CB -0.135 32.472 32.500 0.177 0.000 0.717 76 K HN 0.543 nan 8.250 nan 0.000 0.450 77 A N 1.388 124.259 122.820 0.084 0.000 1.933 77 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 77 A C 1.794 179.405 177.584 0.044 0.000 1.175 77 A CA 2.047 54.111 52.037 0.046 0.000 0.628 77 A CB -0.419 18.602 19.000 0.035 0.000 0.814 77 A HN 0.365 nan 8.150 nan 0.000 0.444 78 D N 0.171 120.605 120.400 0.057 0.000 2.097 78 D HA -0.103 4.536 4.640 -0.001 0.000 0.197 78 D C 1.982 178.328 176.300 0.078 0.000 0.984 78 D CA 1.063 55.095 54.000 0.054 0.000 0.826 78 D CB -0.458 40.370 40.800 0.046 0.000 0.973 78 D HN 0.443 nan 8.370 nan 0.000 0.460 79 L N 0.350 121.644 121.223 0.118 0.000 2.043 79 L HA -0.192 4.147 4.340 -0.001 0.000 0.212 79 L C 2.583 179.530 176.870 0.129 0.000 1.075 79 L CA 0.842 55.789 54.840 0.180 0.000 0.752 79 L CB -0.473 41.770 42.059 0.308 0.000 0.891 79 L HN 0.059 nan 8.230 nan 0.000 0.432 80 L N 0.019 121.249 121.223 0.011 0.000 2.017 80 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 80 L C 2.708 179.553 176.870 -0.042 0.000 1.073 80 L CA 1.607 56.365 54.840 -0.137 0.000 0.745 80 L CB -0.549 41.375 42.059 -0.225 0.000 0.894 80 L HN 0.329 nan 8.230 nan 0.000 0.432 81 K N 0.784 121.182 120.400 -0.003 0.000 2.148 81 K HA -0.070 4.250 4.320 -0.001 0.000 0.204 81 K C 1.983 178.594 176.600 0.017 0.000 1.050 81 K CA 1.397 57.689 56.287 0.009 0.000 0.942 81 K CB -0.637 31.872 32.500 0.014 0.000 0.724 81 K HN 0.131 nan 8.250 nan 0.000 0.446 82 A N 1.550 124.401 122.820 0.050 0.000 1.883 82 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 82 A C 2.286 179.892 177.584 0.038 0.000 1.186 82 A CA 1.820 53.888 52.037 0.053 0.000 0.624 82 A CB -0.780 18.330 19.000 0.183 0.000 0.822 82 A HN 0.370 nan 8.150 nan 0.000 0.444 83 I N -0.901 119.758 120.570 0.149 0.000 2.315 83 I HA -0.267 3.903 4.170 -0.001 0.000 0.248 83 I C 2.742 178.880 176.117 0.035 0.000 1.117 83 I CA 1.697 63.096 61.300 0.165 0.000 1.404 83 I CB -0.293 37.791 38.000 0.141 0.000 1.071 83 I HN 0.441 nan 8.210 nan 0.000 0.419 84 Q N 1.545 121.351 119.800 0.009 0.000 2.020 84 Q HA -0.231 4.109 4.340 -0.001 0.000 0.202 84 Q C 1.920 177.921 176.000 0.002 0.000 0.982 84 Q CA 1.896 57.707 55.803 0.013 0.000 0.838 84 Q CB -0.140 28.614 28.738 0.027 0.000 0.899 84 Q HN 0.464 nan 8.270 nan 0.000 0.423 85 E N -0.190 119.993 120.200 -0.028 0.000 2.033 85 E HA -0.321 4.029 4.350 -0.001 0.000 0.199 85 E C 2.084 178.620 176.600 -0.106 0.000 1.011 85 E CA 1.436 57.802 56.400 -0.056 0.000 0.815 85 E CB -0.261 29.389 29.700 -0.083 0.000 0.755 85 E HN 0.354 nan 8.360 nan 0.000 0.451 86 Q N 0.844 120.527 119.800 -0.195 0.000 2.096 86 Q HA -0.231 4.108 4.340 -0.001 0.000 0.208 86 Q C 2.088 178.004 176.000 -0.141 0.000 0.993 86 Q CA 1.450 57.097 55.803 -0.260 0.000 0.862 86 Q CB -0.415 28.057 28.738 -0.443 0.000 0.915 86 Q HN 0.260 nan 8.270 nan 0.000 0.416 87 L N 0.429 121.604 121.223 -0.079 0.000 1.956 87 L HA -0.169 4.170 4.340 -0.001 0.000 0.216 87 L C 2.147 178.949 176.870 -0.114 0.000 1.073 87 L CA 2.337 57.140 54.840 -0.061 0.000 0.762 87 L CB -1.202 40.856 42.059 -0.002 0.000 0.889 87 L HN 0.599 nan 8.230 nan 0.000 0.433 88 I N -1.566 118.959 120.570 -0.075 0.000 2.850 88 I HA -0.018 4.151 4.170 -0.001 0.000 0.266 88 I C 2.036 178.065 176.117 -0.147 0.000 1.257 88 I CA 1.582 62.802 61.300 -0.133 0.000 1.465 88 I CB -1.153 36.887 38.000 0.068 0.000 1.091 88 I HN 0.200 nan 8.210 nan 0.000 0.467 89 A N 0.650 123.397 122.820 -0.121 0.000 2.132 89 A HA 0.160 4.479 4.320 -0.001 0.000 0.213 89 A C 1.685 179.194 177.584 -0.125 0.000 1.154 89 A CA 0.514 52.487 52.037 -0.106 0.000 0.753 89 A CB -0.432 18.505 19.000 -0.105 0.000 0.826 89 A HN 0.527 nan 8.150 nan 0.000 0.469 90 N N 0.694 119.289 118.700 -0.175 0.000 2.214 90 N HA 0.112 4.852 4.740 -0.001 0.000 0.214 90 N C 0.046 175.298 175.510 -0.429 0.000 1.132 90 N CA 0.289 53.199 53.050 -0.234 0.000 0.856 90 N CB 1.028 39.395 38.487 -0.200 0.000 1.020 90 N HN 0.324 nan 8.380 nan 0.000 0.509 91 V N -0.122 119.584 119.914 -0.348 0.000 2.425 91 V HA 0.089 4.209 4.120 -0.001 0.000 0.276 91 V C 0.597 176.563 176.094 -0.214 0.000 1.017 91 V CA -0.339 61.740 62.300 -0.369 0.000 1.062 91 V CB -0.632 30.856 31.823 -0.558 0.000 0.997 91 V HN 0.169 nan 8.190 nan 0.000 0.476 92 H N 2.822 121.868 119.070 -0.040 0.000 2.689 92 H HA 0.325 4.881 4.556 -0.001 0.000 0.240 92 H C 1.501 176.834 175.328 0.009 0.000 1.561 92 H CA -0.044 55.999 56.048 -0.008 0.000 1.600 92 H CB 0.433 30.199 29.762 0.006 0.000 1.620 92 H HN 0.597 nan 8.280 nan 0.000 0.865 93 S N -0.182 115.628 115.700 0.184 0.000 2.406 93 S HA -0.075 4.394 4.470 -0.001 0.000 0.224 93 S C 1.564 176.225 174.600 0.101 0.000 1.030 93 S CA 0.506 58.770 58.200 0.107 0.000 0.958 93 S CB -0.044 63.199 63.200 0.071 0.000 0.811 93 S HN 0.437 nan 8.310 nan 0.000 0.489 94 N N 1.482 120.254 118.700 0.120 0.000 2.176 94 N HA 0.004 4.743 4.740 -0.001 0.000 0.187 94 N C 0.371 175.952 175.510 0.119 0.000 1.043 94 N CA 0.607 53.722 53.050 0.107 0.000 0.851 94 N CB -0.782 37.768 38.487 0.104 0.000 1.018 94 N HN 0.290 nan 8.380 nan 0.000 0.436 95 D N 1.807 122.288 120.400 0.135 0.000 2.493 95 D HA 0.011 4.650 4.640 -0.001 0.000 0.240 95 D C -0.378 175.980 176.300 0.097 0.000 1.142 95 D CA 0.592 54.673 54.000 0.135 0.000 0.872 95 D CB 0.599 41.444 40.800 0.075 0.000 1.173 95 D HN 0.050 nan 8.370 nan 0.000 0.467 96 D N 1.591 122.077 120.400 0.143 0.000 2.529 96 D HA 0.129 4.768 4.640 -0.001 0.000 0.273 96 D C -0.362 175.923 176.300 -0.025 0.000 1.197 96 D CA -0.349 53.670 54.000 0.032 0.000 1.070 96 D CB 0.314 41.060 40.800 -0.090 0.000 1.134 96 D HN 0.377 nan 8.370 nan 0.000 0.590 97 Y N -0.067 120.159 120.300 -0.124 0.000 2.359 97 Y HA 0.262 4.812 4.550 -0.001 0.000 0.334 97 Y C -0.074 175.711 175.900 -0.192 0.000 1.058 97 Y CA 0.112 58.238 58.100 0.043 0.000 1.244 97 Y CB 0.323 38.908 38.460 0.209 0.000 1.187 97 Y HN 0.073 nan 8.280 nan 0.000 0.510 98 F N 0.902 120.909 119.950 0.095 0.000 2.576 98 F HA 0.320 4.847 4.527 -0.001 0.000 0.313 98 F C -0.152 175.321 175.800 -0.545 0.000 1.078 98 F CA -1.343 56.522 58.000 -0.224 0.000 0.921 98 F CB 1.859 40.788 39.000 -0.118 0.000 1.232 98 F HN 0.367 nan 8.300 nan 0.000 0.459 99 E N 2.075 121.918 120.200 -0.596 0.000 2.146 99 E HA 0.482 4.831 4.350 -0.001 0.000 0.282 99 E C -1.380 175.111 176.600 -0.181 0.000 0.989 99 E CA -0.583 55.487 56.400 -0.550 0.000 0.799 99 E CB 1.287 30.608 29.700 -0.632 0.000 1.088 99 E HN 0.437 nan 8.360 nan 0.000 0.397 100 V N 6.922 126.772 119.914 -0.107 0.000 2.521 100 V HA 0.019 4.138 4.120 -0.001 0.000 0.286 100 V C 1.057 177.092 176.094 -0.099 0.000 1.034 100 V CA 0.450 62.691 62.300 -0.099 0.000 1.045 100 V CB 0.670 32.432 31.823 -0.100 0.000 0.974 100 V HN 0.813 nan 8.190 nan 0.000 0.480 101 I N 1.973 122.483 120.570 -0.100 0.000 2.899 101 I HA 0.271 4.440 4.170 -0.001 0.000 0.257 101 I C 0.677 176.739 176.117 -0.092 0.000 1.115 101 I CA 0.669 61.924 61.300 -0.075 0.000 1.451 101 I CB 0.477 38.449 38.000 -0.046 0.000 1.251 101 I HN 0.630 nan 8.210 nan 0.000 0.456 102 D N -1.597 118.729 120.400 -0.123 0.000 2.792 102 D HA 0.271 4.910 4.640 -0.001 0.000 0.335 102 D C -1.583 174.615 176.300 -0.170 0.000 1.353 102 D CA -0.523 53.400 54.000 -0.129 0.000 0.839 102 D CB 1.390 42.184 40.800 -0.011 0.000 1.396 102 D HN -0.297 nan 8.370 nan 0.000 0.479 103 F N 1.109 121.076 119.950 0.028 0.000 2.375 103 F HA 0.624 5.150 4.527 -0.001 0.000 0.333 103 F C 1.182 177.005 175.800 0.038 0.000 1.104 103 F CA -0.215 57.804 58.000 0.033 0.000 1.149 103 F CB 1.264 40.283 39.000 0.032 0.000 1.190 103 F HN 0.304 nan 8.300 nan 0.000 0.533 104 A N 1.155 124.144 122.820 0.282 0.000 2.280 104 A HA 0.361 4.680 4.320 -0.001 0.000 0.268 104 A C 1.171 178.849 177.584 0.156 0.000 1.111 104 A CA 0.224 52.365 52.037 0.174 0.000 0.814 104 A CB -0.094 19.014 19.000 0.181 0.000 1.093 104 A HN 0.870 nan 8.150 nan 0.000 0.498 105 S N -0.281 115.477 115.700 0.098 0.000 2.447 105 S HA -0.135 4.334 4.470 -0.001 0.000 0.233 105 S C 0.873 175.516 174.600 0.072 0.000 1.006 105 S CA 1.329 59.575 58.200 0.077 0.000 0.957 105 S CB -0.353 62.876 63.200 0.049 0.000 0.773 105 S HN 0.804 nan 8.310 nan 0.000 0.507 106 D N 1.704 122.155 120.400 0.084 0.000 2.340 106 D HA 0.242 4.881 4.640 -0.001 0.000 0.220 106 D C 0.569 176.906 176.300 0.062 0.000 1.039 106 D CA 0.213 54.260 54.000 0.078 0.000 0.866 106 D CB -0.269 40.594 40.800 0.104 0.000 0.913 106 D HN 0.498 nan 8.370 nan 0.000 0.523 107 A N 0.881 123.730 122.820 0.048 0.000 2.450 107 A HA 0.513 4.833 4.320 -0.001 0.000 0.255 107 A C 0.543 178.042 177.584 -0.141 0.000 1.096 107 A CA -0.001 52.002 52.037 -0.057 0.000 0.778 107 A CB 0.089 19.017 19.000 -0.120 0.000 1.031 107 A HN 0.344 nan 8.150 nan 0.000 0.494 108 T N -0.329 114.133 114.554 -0.154 0.000 2.883 108 T HA 0.703 5.053 4.350 -0.001 0.000 0.301 108 T C -0.628 173.975 174.700 -0.162 0.000 1.158 108 T CA -0.551 61.455 62.100 -0.158 0.000 1.007 108 T CB 1.060 69.866 68.868 -0.103 0.000 1.186 108 T HN 0.428 nan 8.240 nan 0.000 0.499 109 I N 2.363 122.848 120.570 -0.142 0.000 2.418 109 I HA 0.554 4.724 4.170 -0.001 0.000 0.287 109 I C 0.064 176.208 176.117 0.046 0.000 1.008 109 I CA -0.553 60.701 61.300 -0.077 0.000 1.104 109 I CB 2.072 39.998 38.000 -0.124 0.000 1.264 109 I HN 1.065 nan 8.210 nan 0.000 0.438 110 T N 0.808 115.423 114.554 0.102 0.000 2.865 110 T HA 0.642 4.992 4.350 -0.001 0.000 0.294 110 T C -1.005 173.825 174.700 0.217 0.000 1.119 110 T CA -0.951 61.255 62.100 0.177 0.000 1.007 110 T CB 2.287 71.182 68.868 0.045 0.000 1.225 110 T HN 0.500 nan 8.240 nan 0.000 0.515 111 D N -1.064 119.464 120.400 0.212 0.000 2.449 111 D HA 0.294 4.933 4.640 -0.001 0.000 0.250 111 D C 1.357 177.634 176.300 -0.038 0.000 1.050 111 D CA -1.255 52.758 54.000 0.022 0.000 1.024 111 D CB 0.928 41.777 40.800 0.082 0.000 1.218 111 D HN 0.746 nan 8.370 nan 0.000 0.566 112 R N -0.206 120.229 120.500 -0.110 0.000 2.303 112 R HA -0.093 4.247 4.340 -0.001 0.000 0.225 112 R C -0.112 176.161 176.300 -0.044 0.000 1.114 112 R CA 0.855 56.908 56.100 -0.078 0.000 1.007 112 R CB -0.617 29.626 30.300 -0.095 0.000 0.861 112 R HN 0.245 nan 8.270 nan 0.000 0.471 113 N N 0.334 119.018 118.700 -0.026 0.000 2.268 113 N HA 0.073 4.813 4.740 -0.001 0.000 0.204 113 N C 0.654 176.154 175.510 -0.017 0.000 1.124 113 N CA 0.836 53.875 53.050 -0.018 0.000 0.838 113 N CB 1.190 39.671 38.487 -0.010 0.000 0.994 113 N HN 0.543 nan 8.380 nan 0.000 0.489 114 G N 1.246 110.037 108.800 -0.014 0.000 2.168 114 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.263 114 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.263 114 G C 0.239 175.122 174.900 -0.028 0.000 0.977 114 G CA 0.317 45.406 45.100 -0.018 0.000 0.659 114 G HN 0.419 nan 8.290 nan 0.000 0.533 115 K N 0.601 120.983 120.400 -0.030 0.000 2.368 115 K HA 0.432 4.752 4.320 -0.001 0.000 0.282 115 K C 0.226 176.726 176.600 -0.167 0.000 1.035 115 K CA -0.380 55.837 56.287 -0.116 0.000 0.973 115 K CB 0.598 32.995 32.500 -0.172 0.000 0.957 115 K HN 0.024 nan 8.250 nan 0.000 0.474 116 V N 5.910 125.649 119.914 -0.292 0.000 2.407 116 V HA 0.179 4.299 4.120 -0.001 0.000 0.278 116 V C -0.779 174.826 176.094 -0.814 0.000 1.037 116 V CA -0.631 61.407 62.300 -0.436 0.000 0.900 116 V CB 0.437 31.980 31.823 -0.467 0.000 0.983 116 V HN 0.592 nan 8.190 nan 0.000 0.459 117 Y N 4.462 124.443 120.300 -0.533 0.000 2.323 117 Y HA 0.606 5.155 4.550 -0.001 0.000 0.331 117 Y C -0.118 175.405 175.900 -0.627 0.000 1.092 117 Y CA -0.557 57.275 58.100 -0.446 0.000 1.150 117 Y CB 1.082 39.418 38.460 -0.207 0.000 1.200 117 Y HN 0.488 nan 8.280 nan 0.000 0.472 118 F N 1.328 121.320 119.950 0.071 0.000 2.450 118 F HA 0.686 5.213 4.527 -0.001 0.000 0.332 118 F C 0.445 176.265 175.800 0.032 0.000 1.093 118 F CA -1.298 56.719 58.000 0.028 0.000 1.003 118 F CB 1.045 40.045 39.000 0.000 0.000 1.151 118 F HN 0.537 nan 8.300 nan 0.000 0.474 119 A N 2.108 125.040 122.820 0.187 0.000 2.386 119 A HA 0.367 4.686 4.320 -0.001 0.000 0.248 119 A C 0.082 177.733 177.584 0.112 0.000 1.082 119 A CA -0.567 51.536 52.037 0.110 0.000 0.789 119 A CB 0.030 19.076 19.000 0.077 0.000 1.025 119 A HN 0.779 nan 8.150 nan 0.000 0.490 120 D N 1.048 121.495 120.400 0.079 0.000 2.440 120 D HA 0.105 4.745 4.640 -0.001 0.000 0.269 120 D C 0.524 176.854 176.300 0.050 0.000 1.249 120 D CA -0.467 53.571 54.000 0.062 0.000 1.055 120 D CB 0.306 41.136 40.800 0.050 0.000 1.104 120 D HN 0.308 nan 8.370 nan 0.000 0.561 121 K N -0.241 120.182 120.400 0.037 0.000 2.152 121 K HA -0.137 4.183 4.320 -0.001 0.000 0.206 121 K C 0.918 177.539 176.600 0.034 0.000 1.048 121 K CA 1.263 57.568 56.287 0.031 0.000 0.933 121 K CB -0.531 31.983 32.500 0.023 0.000 0.721 121 K HN 0.443 nan 8.250 nan 0.000 0.447 122 D N -0.695 119.727 120.400 0.035 0.000 2.328 122 D HA 0.134 4.774 4.640 -0.001 0.000 0.221 122 D C 0.752 177.078 176.300 0.044 0.000 1.072 122 D CA 0.683 54.704 54.000 0.036 0.000 0.850 122 D CB 0.503 41.322 40.800 0.031 0.000 0.922 122 D HN 0.369 nan 8.370 nan 0.000 0.516 123 G N -0.074 108.757 108.800 0.052 0.000 2.141 123 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.242 123 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.242 123 G C 0.382 175.317 174.900 0.058 0.000 0.982 123 G CA 0.089 45.227 45.100 0.064 0.000 0.662 123 G HN 0.300 nan 8.290 nan 0.000 0.527 124 S N -0.755 114.972 115.700 0.046 0.000 2.554 124 S HA 0.634 5.104 4.470 -0.001 0.000 0.278 124 S C 0.227 174.842 174.600 0.024 0.000 1.242 124 S CA -0.415 57.804 58.200 0.031 0.000 1.051 124 S CB 2.309 65.525 63.200 0.026 0.000 0.986 124 S HN 0.682 nan 8.310 nan 0.000 0.502 125 V N 3.391 123.301 119.914 -0.007 0.000 2.376 125 V HA 0.334 4.453 4.120 -0.001 0.000 0.287 125 V C -0.146 175.904 176.094 -0.073 0.000 1.015 125 V CA -0.641 61.641 62.300 -0.030 0.000 0.834 125 V CB 1.485 33.261 31.823 -0.077 0.000 1.001 125 V HN 0.902 nan 8.190 nan 0.000 0.428 126 T N 7.181 121.716 114.554 -0.032 0.000 2.738 126 T HA 0.585 4.935 4.350 -0.001 0.000 0.298 126 T C -0.126 174.508 174.700 -0.110 0.000 0.962 126 T CA -0.161 61.909 62.100 -0.050 0.000 0.972 126 T CB 0.244 69.119 68.868 0.012 0.000 0.928 126 T HN 0.339 nan 8.240 nan 0.000 0.474 127 L N 4.767 125.824 121.223 -0.277 0.000 2.343 127 L HA 0.483 4.822 4.340 -0.001 0.000 0.275 127 L C -2.164 174.637 176.870 -0.115 0.000 1.056 127 L CA -2.700 51.840 54.840 -0.499 0.000 0.804 127 L CB 0.536 41.893 42.059 -1.170 0.000 1.203 127 L HN 0.277 nan 8.230 nan 0.000 0.440 128 P HA -0.009 nan 4.420 nan 0.000 0.266 128 P C 0.564 177.933 177.300 0.114 0.000 1.193 128 P CA -0.008 63.167 63.100 0.124 0.000 0.770 128 P CB 0.592 32.424 31.700 0.219 0.000 0.836 129 T N -1.356 113.134 114.554 -0.107 0.000 2.978 129 T HA 0.034 4.384 4.350 -0.001 0.000 0.262 129 T C 0.562 175.192 174.700 -0.117 0.000 1.063 129 T CA 0.654 62.511 62.100 -0.404 0.000 1.140 129 T CB -0.000 68.637 68.868 -0.384 0.000 0.886 129 T HN 0.277 nan 8.240 nan 0.000 0.470 130 Q N 1.739 121.529 119.800 -0.016 0.000 2.356 130 Q HA 0.552 4.892 4.340 -0.001 0.000 0.270 130 Q C -2.787 173.246 176.000 0.055 0.000 1.058 130 Q CA -1.970 53.845 55.803 0.020 0.000 0.802 130 Q CB 2.116 30.854 28.738 -0.000 0.000 1.303 130 Q HN 0.244 nan 8.270 nan 0.000 0.444 131 P HA 0.225 nan 4.420 nan 0.000 0.277 131 P C -0.550 176.782 177.300 0.052 0.000 1.271 131 P CA -0.644 62.474 63.100 0.031 0.000 0.795 131 P CB 0.583 32.289 31.700 0.010 0.000 1.101 132 V N 1.785 121.725 119.914 0.043 0.000 2.572 132 V HA 0.197 4.316 4.120 -0.001 0.000 0.291 132 V C 0.602 176.706 176.094 0.016 0.000 1.039 132 V CA 0.739 63.079 62.300 0.067 0.000 1.055 132 V CB -0.309 31.544 31.823 0.050 0.000 0.969 132 V HN 0.696 nan 8.190 nan 0.000 0.482 133 Q N 3.617 123.416 119.800 -0.002 0.000 2.832 133 Q HA 0.596 4.935 4.340 -0.001 0.000 0.322 133 Q C -1.461 174.406 176.000 -0.221 0.000 0.842 133 Q CA -1.114 54.596 55.803 -0.154 0.000 0.780 133 Q CB 2.157 30.718 28.738 -0.295 0.000 1.411 133 Q HN 0.587 nan 8.270 nan 0.000 0.490 134 E N 0.225 120.220 120.200 -0.342 0.000 2.191 134 E HA 0.594 4.944 4.350 -0.001 0.000 0.274 134 E C -1.422 174.874 176.600 -0.506 0.000 0.948 134 E CA -0.530 55.713 56.400 -0.262 0.000 0.802 134 E CB 1.452 31.075 29.700 -0.129 0.000 1.137 134 E HN 0.285 nan 8.360 nan 0.000 0.397 135 F N 1.297 121.200 119.950 -0.079 0.000 2.577 135 F HA 0.454 4.981 4.527 -0.001 0.000 0.318 135 F C -0.533 175.212 175.800 -0.091 0.000 1.065 135 F CA -1.089 56.851 58.000 -0.099 0.000 0.929 135 F CB 1.274 40.171 39.000 -0.172 0.000 1.237 135 F HN 0.247 nan 8.300 nan 0.000 0.468 136 L N 3.323 124.602 121.223 0.094 0.000 2.346 136 L HA 0.725 5.065 4.340 -0.001 0.000 0.276 136 L C -1.661 175.196 176.870 -0.021 0.000 1.006 136 L CA -0.781 54.065 54.840 0.010 0.000 0.817 136 L CB 1.653 43.698 42.059 -0.023 0.000 1.272 136 L HN 0.570 nan 8.230 nan 0.000 0.421 137 L N 5.087 126.273 121.223 -0.062 0.000 2.324 137 L HA 0.737 5.077 4.340 -0.001 0.000 0.274 137 L C -0.526 176.289 176.870 -0.091 0.000 1.012 137 L CA 0.269 55.050 54.840 -0.098 0.000 0.859 137 L CB 0.906 42.903 42.059 -0.104 0.000 1.224 137 L HN 0.799 nan 8.230 nan 0.000 0.429 138 S N 2.607 118.252 115.700 -0.092 0.000 2.751 138 S HA 1.068 5.537 4.470 -0.001 0.000 0.310 138 S C 0.099 174.658 174.600 -0.069 0.000 1.128 138 S CA -0.285 57.863 58.200 -0.086 0.000 0.931 138 S CB 1.561 64.708 63.200 -0.088 0.000 1.177 138 S HN 1.662 nan 8.310 nan 0.000 0.530 139 G N 0.118 108.869 108.800 -0.081 0.000 2.409 139 G HA2 0.189 4.149 3.960 -0.001 0.000 0.421 139 G HA3 0.189 4.149 3.960 -0.001 0.000 0.421 139 G C -1.526 173.294 174.900 -0.133 0.000 1.259 139 G CA -0.793 44.299 45.100 -0.013 0.000 1.011 139 G HN 1.058 nan 8.290 nan 0.000 0.497 140 H N -1.774 117.339 119.070 0.072 0.000 2.567 140 H HA 0.729 5.285 4.556 -0.001 0.000 0.345 140 H C -0.010 175.397 175.328 0.132 0.000 1.169 140 H CA -0.406 55.687 56.048 0.074 0.000 1.227 140 H CB 1.944 31.726 29.762 0.032 0.000 1.607 140 H HN 0.453 nan 8.280 nan 0.000 0.534 141 V N 2.628 122.632 119.914 0.150 0.000 2.495 141 V HA 0.342 4.461 4.120 -0.001 0.000 0.298 141 V C -0.084 176.018 176.094 0.014 0.000 1.031 141 V CA -0.872 61.459 62.300 0.051 0.000 0.871 141 V CB 1.454 33.249 31.823 -0.046 0.000 0.988 141 V HN 0.680 nan 8.190 nan 0.000 0.432 142 R N 3.135 123.630 120.500 -0.008 0.000 2.347 142 R HA 0.571 4.910 4.340 -0.001 0.000 0.304 142 R C -0.546 175.720 176.300 -0.056 0.000 1.072 142 R CA -0.176 55.912 56.100 -0.019 0.000 0.980 142 R CB 1.167 31.464 30.300 -0.005 0.000 0.986 142 R HN 0.639 nan 8.270 nan 0.000 0.448 143 V N 0.375 120.253 119.914 -0.061 0.000 2.876 143 V HA 0.714 4.833 4.120 -0.001 0.000 0.312 143 V C -0.691 175.411 176.094 0.013 0.000 1.085 143 V CA -1.307 60.959 62.300 -0.057 0.000 0.945 143 V CB 2.076 33.820 31.823 -0.131 0.000 1.017 143 V HN 0.896 nan 8.190 nan 0.000 0.428 144 R N 2.759 123.292 120.500 0.054 0.000 2.686 144 R HA 0.761 5.100 4.340 -0.001 0.000 0.286 144 R C -3.006 173.383 176.300 0.150 0.000 0.969 144 R CA -1.861 54.296 56.100 0.096 0.000 0.898 144 R CB 2.407 32.718 30.300 0.018 0.000 1.183 144 R HN 0.571 nan 8.270 nan 0.000 0.456 145 P HA -0.037 nan 4.420 nan 0.000 0.271 145 P C -1.133 176.108 177.300 -0.100 0.000 1.216 145 P CA -0.106 62.935 63.100 -0.099 0.000 0.776 145 P CB 0.412 32.061 31.700 -0.085 0.000 0.881 146 Y N 3.098 123.303 120.300 -0.158 0.000 2.531 146 Y HA 0.352 4.901 4.550 -0.001 0.000 0.347 146 Y C 1.081 176.916 175.900 -0.107 0.000 1.024 146 Y CA 0.826 58.871 58.100 -0.090 0.000 1.306 146 Y CB 0.155 38.571 38.460 -0.073 0.000 1.149 146 Y HN 0.427 nan 8.280 nan 0.000 0.527 147 K N 0.000 120.469 120.400 0.114 0.000 2.780 147 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 147 K CA 0.000 56.306 56.287 0.031 0.000 0.838 147 K CB 0.000 32.505 32.500 0.008 0.000 1.064 147 K HN 0.000 nan 8.250 nan 0.000 0.543