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 2aw2_1_A DATA FIRST_RESID 34 DATA SEQUENCE cDVQLYIKRQ SEHSILAGDP FELEcPVKYc ANRPHVTWcK LNGTTcVKLE DATA SEQUENCE DRQTSWKEEK NISFFILHFE PVLPNDNGSY RcSANFQSNL IESHSTTLYV DATA SEQUENCE TDVKHHHHHH 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 34 c HA 0.000 nan 4.570 nan 0.000 0.325 34 c C 0.000 174.090 174.090 -0.001 0.000 1.270 34 c CA 0.000 56.330 56.329 0.002 0.000 1.963 34 c CB 0.000 42.499 42.510 -0.018 0.000 2.134 35 D N 0.468 120.854 120.400 -0.023 0.000 2.217 35 D HA 0.633 5.276 4.640 0.006 0.000 0.243 35 D C -0.098 176.104 176.300 -0.163 0.000 1.054 35 D CA -0.169 53.792 54.000 -0.066 0.000 0.838 35 D CB 1.892 42.679 40.800 -0.021 0.000 1.162 35 D HN 0.669 nan 8.370 nan 0.000 0.472 36 V N 3.257 122.908 119.914 -0.438 0.000 2.775 36 V HA 0.448 4.571 4.120 0.006 0.000 0.299 36 V C 0.151 176.036 176.094 -0.348 0.000 1.062 36 V CA 0.101 62.088 62.300 -0.521 0.000 1.063 36 V CB 1.268 32.380 31.823 -1.185 0.000 0.994 36 V HN 0.630 nan 8.190 nan 0.000 0.483 37 Q N 2.817 122.509 119.800 -0.181 0.000 2.647 37 Q HA 0.544 4.887 4.340 0.006 0.000 0.283 37 Q C -2.072 173.825 176.000 -0.172 0.000 0.943 37 Q CA -0.501 55.175 55.803 -0.213 0.000 0.813 37 Q CB 1.619 30.182 28.738 -0.292 0.000 1.477 37 Q HN 0.620 nan 8.270 nan 0.000 0.393 38 L N 2.733 123.784 121.223 -0.287 0.000 2.322 38 L HA 0.529 4.872 4.340 0.006 0.000 0.281 38 L C -0.811 175.906 176.870 -0.256 0.000 1.014 38 L CA -0.729 54.015 54.840 -0.159 0.000 0.815 38 L CB 1.279 43.254 42.059 -0.141 0.000 1.247 38 L HN 0.720 nan 8.230 nan 0.000 0.421 39 Y N 3.497 123.805 120.300 0.014 0.000 2.696 39 Y HA 0.428 4.981 4.550 0.005 0.000 0.378 39 Y C 0.173 176.136 175.900 0.104 0.000 1.012 39 Y CA -0.336 57.798 58.100 0.056 0.000 1.396 39 Y CB 0.212 38.690 38.460 0.030 0.000 1.415 39 Y HN 0.403 nan 8.280 nan 0.000 0.569 40 I N 1.591 122.283 120.570 0.203 0.000 2.342 40 I HA 0.160 4.333 4.170 0.006 0.000 0.291 40 I C 0.336 176.558 176.117 0.174 0.000 1.010 40 I CA -0.651 60.781 61.300 0.220 0.000 1.308 40 I CB 1.118 39.257 38.000 0.232 0.000 1.400 40 I HN 0.201 nan 8.210 nan 0.000 0.488 41 K N 6.379 126.840 120.400 0.100 0.000 2.237 41 K HA 0.206 4.530 4.320 0.006 0.000 0.270 41 K C 0.282 176.771 176.600 -0.186 0.000 1.015 41 K CA -0.551 55.711 56.287 -0.042 0.000 0.949 41 K CB 0.701 33.201 32.500 -0.000 0.000 0.976 41 K HN 0.520 nan 8.250 nan 0.000 0.472 42 R N 2.426 122.641 120.500 -0.475 0.000 2.585 42 R HA -0.118 4.225 4.340 0.006 0.000 0.275 42 R C -0.273 175.946 176.300 -0.135 0.000 1.018 42 R CA 1.116 56.940 56.100 -0.460 0.000 1.072 42 R CB 0.165 30.211 30.300 -0.425 0.000 0.953 42 R HN 0.789 nan 8.270 nan 0.000 0.419 43 Q N 0.317 120.097 119.800 -0.035 0.000 2.475 43 Q HA -0.223 4.121 4.340 0.006 0.000 0.280 43 Q C -0.463 175.545 176.000 0.013 0.000 1.234 43 Q CA 0.965 56.777 55.803 0.014 0.000 0.873 43 Q CB -1.231 27.511 28.738 0.006 0.000 1.256 43 Q HN 0.608 nan 8.270 nan 0.000 0.475 44 S N 0.822 116.537 115.700 0.025 0.000 2.537 44 S HA 0.210 4.683 4.470 0.006 0.000 0.286 44 S C 0.024 174.618 174.600 -0.010 0.000 1.299 44 S CA 0.389 58.592 58.200 0.006 0.000 1.067 44 S CB 0.427 63.679 63.200 0.087 0.000 0.864 44 S HN 0.315 nan 8.310 nan 0.000 0.494 45 E N 3.801 123.918 120.200 -0.140 0.000 2.383 45 E HA 0.540 4.894 4.350 0.006 0.000 0.275 45 E C -1.483 174.901 176.600 -0.360 0.000 0.918 45 E CA -1.079 55.270 56.400 -0.085 0.000 0.764 45 E CB 1.161 30.941 29.700 0.133 0.000 1.252 45 E HN 0.666 nan 8.360 nan 0.000 0.449 46 H N 0.300 119.424 119.070 0.089 0.000 2.851 46 H HA 0.482 5.042 4.556 0.007 0.000 0.372 46 H C -1.151 174.151 175.328 -0.044 0.000 1.158 46 H CA -1.136 54.915 56.048 0.004 0.000 1.159 46 H CB 2.419 32.155 29.762 -0.044 0.000 1.757 46 H HN 0.441 nan 8.280 nan 0.000 0.546 47 S N 3.123 118.837 115.700 0.024 0.000 2.596 47 S HA 0.536 5.009 4.470 0.006 0.000 0.318 47 S C 0.094 174.610 174.600 -0.140 0.000 1.097 47 S CA -0.682 57.496 58.200 -0.037 0.000 1.080 47 S CB 0.412 63.595 63.200 -0.029 0.000 0.991 47 S HN 0.508 nan 8.310 nan 0.000 0.471 48 I N 0.057 120.496 120.570 -0.220 0.000 3.095 48 I HA 0.628 4.801 4.170 0.006 0.000 0.310 48 I C -1.563 174.439 176.117 -0.193 0.000 1.196 48 I CA -1.484 59.643 61.300 -0.288 0.000 0.985 48 I CB 1.631 39.256 38.000 -0.625 0.000 1.250 48 I HN 0.333 nan 8.210 nan 0.000 0.446 49 L N 3.046 124.184 121.223 -0.142 0.000 2.295 49 L HA 0.652 4.995 4.340 0.006 0.000 0.285 49 L C 0.663 177.486 176.870 -0.078 0.000 1.035 49 L CA -0.785 54.004 54.840 -0.084 0.000 0.806 49 L CB 1.579 43.618 42.059 -0.033 0.000 1.214 49 L HN 0.839 nan 8.230 nan 0.000 0.426 50 A N 2.270 125.054 122.820 -0.060 0.000 2.546 50 A HA 0.450 4.774 4.320 0.006 0.000 0.243 50 A C 1.174 178.755 177.584 -0.004 0.000 1.063 50 A CA 0.896 52.915 52.037 -0.030 0.000 0.757 50 A CB -0.044 18.950 19.000 -0.009 0.000 0.991 50 A HN 1.131 nan 8.150 nan 0.000 0.503 51 G N 2.079 110.885 108.800 0.009 0.000 2.339 51 G HA2 -0.160 3.803 3.960 0.006 0.000 0.209 51 G HA3 -0.160 3.803 3.960 0.006 0.000 0.209 51 G C -0.019 174.896 174.900 0.026 0.000 1.015 51 G CA 0.217 45.329 45.100 0.020 0.000 0.635 51 G HN 0.762 nan 8.290 nan 0.000 0.499 52 D N 2.790 123.202 120.400 0.020 0.000 2.312 52 D HA 0.533 5.176 4.640 0.006 0.000 0.248 52 D C -2.013 174.325 176.300 0.063 0.000 1.086 52 D CA -0.998 53.023 54.000 0.035 0.000 0.948 52 D CB 1.498 42.314 40.800 0.027 0.000 1.162 52 D HN 0.244 nan 8.370 nan 0.000 0.446 53 P HA 0.386 nan 4.420 nan 0.000 0.279 53 P C -0.967 176.454 177.300 0.202 0.000 1.252 53 P CA -0.426 62.748 63.100 0.123 0.000 0.811 53 P CB 0.814 32.563 31.700 0.082 0.000 1.035 54 F N -0.165 119.790 119.950 0.009 0.000 2.688 54 F HA 0.320 4.850 4.527 0.005 0.000 0.308 54 F C -1.536 174.254 175.800 -0.015 0.000 1.117 54 F CA -0.567 57.396 58.000 -0.062 0.000 0.976 54 F CB 1.988 40.878 39.000 -0.184 0.000 1.291 54 F HN 0.322 nan 8.300 nan 0.000 0.439 55 E N 5.673 125.320 120.200 -0.922 0.000 2.210 55 E HA 0.559 4.912 4.350 0.006 0.000 0.266 55 E C -1.469 174.483 176.600 -1.080 0.000 0.883 55 E CA -0.934 55.007 56.400 -0.766 0.000 0.761 55 E CB 2.949 32.262 29.700 -0.644 0.000 1.156 55 E HN 0.489 nan 8.360 nan 0.000 0.412 56 L N 2.352 123.180 121.223 -0.658 0.000 2.325 56 L HA 0.359 4.702 4.340 0.006 0.000 0.279 56 L C -0.054 176.639 176.870 -0.294 0.000 1.054 56 L CA -0.480 54.050 54.840 -0.518 0.000 0.804 56 L CB 1.030 42.742 42.059 -0.578 0.000 1.200 56 L HN 0.532 nan 8.230 nan 0.000 0.436 57 E N 2.242 122.437 120.200 -0.009 0.000 2.216 57 E HA 0.195 4.548 4.350 0.006 0.000 0.260 57 E C -1.359 175.521 176.600 0.467 0.000 0.880 57 E CA -0.562 55.959 56.400 0.201 0.000 0.765 57 E CB 2.183 31.939 29.700 0.093 0.000 1.174 57 E HN 0.497 nan 8.360 nan 0.000 0.417 58 c N 5.170 124.091 118.600 0.535 0.000 2.225 58 c HA 0.401 4.974 4.570 0.006 0.000 0.328 58 c C -2.453 171.759 174.090 0.203 0.000 1.187 58 c CA -2.152 54.367 56.329 0.317 0.000 1.665 58 c CB -0.706 41.771 42.510 -0.056 0.000 2.253 58 c HN 0.457 nan 8.230 nan 0.000 0.497 59 P HA 0.239 nan 4.420 nan 0.000 0.276 59 P C -0.737 176.558 177.300 -0.009 0.000 1.253 59 P CA 0.180 63.205 63.100 -0.124 0.000 0.766 59 P CB 0.716 32.393 31.700 -0.039 0.000 0.845 60 V N 4.728 124.627 119.914 -0.025 0.000 2.459 60 V HA 0.370 4.494 4.120 0.006 0.000 0.295 60 V C 0.371 176.559 176.094 0.158 0.000 1.029 60 V CA -0.587 61.795 62.300 0.137 0.000 0.874 60 V CB 1.682 33.679 31.823 0.291 0.000 0.985 60 V HN 0.402 nan 8.190 nan 0.000 0.438 61 K N 4.607 125.117 120.400 0.183 0.000 2.206 61 K HA 0.662 4.985 4.320 0.006 0.000 0.264 61 K C -1.326 175.374 176.600 0.166 0.000 0.967 61 K CA -0.438 55.920 56.287 0.118 0.000 0.844 61 K CB 1.368 33.963 32.500 0.157 0.000 1.099 61 K HN 0.750 nan 8.250 nan 0.000 0.441 62 Y N 0.327 120.585 120.300 -0.071 0.000 2.871 62 Y HA 0.422 4.975 4.550 0.005 0.000 0.331 62 Y C -0.187 175.671 175.900 -0.071 0.000 1.378 62 Y CA -0.836 57.208 58.100 -0.094 0.000 1.079 62 Y CB 0.285 38.684 38.460 -0.102 0.000 1.441 62 Y HN 0.552 nan 8.280 nan 0.000 0.446 63 c N -1.829 116.751 118.600 -0.033 0.000 3.432 63 c HA 0.817 5.391 4.570 0.006 0.000 0.501 63 c C 1.815 175.918 174.090 0.022 0.000 1.239 63 c CA 0.856 57.106 56.329 -0.131 0.000 2.438 63 c CB 0.552 43.017 42.510 -0.075 0.000 3.187 63 c HN 1.178 nan 8.230 nan 0.000 0.458 64 A N 2.646 125.535 122.820 0.114 0.000 2.028 64 A HA 0.365 4.688 4.320 0.006 0.000 0.213 64 A C 0.300 177.979 177.584 0.157 0.000 1.486 64 A CA 1.185 53.286 52.037 0.106 0.000 0.597 64 A CB -1.012 18.037 19.000 0.081 0.000 1.089 64 A HN 0.759 nan 8.150 nan 0.000 0.489 65 N N -0.323 118.451 118.700 0.123 0.000 2.421 65 N HA 0.456 5.199 4.740 0.006 0.000 0.285 65 N C -0.381 175.041 175.510 -0.147 0.000 1.027 65 N CA -0.420 52.644 53.050 0.023 0.000 0.918 65 N CB 1.209 39.696 38.487 -0.001 0.000 1.152 65 N HN 0.431 nan 8.380 nan 0.000 0.485 66 R N 2.629 122.878 120.500 -0.419 0.000 2.449 66 R HA 0.152 4.495 4.340 0.006 0.000 0.296 66 R C -2.084 173.905 176.300 -0.518 0.000 1.047 66 R CA -0.968 54.520 56.100 -1.019 0.000 1.018 66 R CB 0.221 29.890 30.300 -1.052 0.000 0.962 66 R HN 0.473 nan 8.270 nan 0.000 0.428 67 P HA 0.017 nan 4.420 nan 0.000 0.277 67 P C -1.138 176.138 177.300 -0.039 0.000 1.240 67 P CA -0.197 62.828 63.100 -0.126 0.000 0.798 67 P CB 0.683 32.348 31.700 -0.060 0.000 0.979 68 H N 1.581 120.608 119.070 -0.073 0.000 3.017 68 H HA 0.234 4.793 4.556 0.006 0.000 0.276 68 H C -0.890 174.356 175.328 -0.136 0.000 1.062 68 H CA -0.267 55.743 56.048 -0.063 0.000 1.486 68 H CB 0.320 30.059 29.762 -0.039 0.000 1.507 68 H HN 0.052 nan 8.280 nan 0.000 0.508 69 V N 5.241 124.831 119.914 -0.540 0.000 2.667 69 V HA 0.317 4.441 4.120 0.006 0.000 0.308 69 V C 0.289 175.783 176.094 -1.000 0.000 1.048 69 V CA -0.572 61.208 62.300 -0.866 0.000 0.928 69 V CB 1.899 33.009 31.823 -1.188 0.000 1.004 69 V HN 0.966 nan 8.190 nan 0.000 0.444 70 T N -0.593 113.614 114.554 -0.579 0.000 2.896 70 T HA 0.661 5.014 4.350 0.006 0.000 0.297 70 T C -1.325 173.388 174.700 0.021 0.000 1.108 70 T CA -0.706 61.330 62.100 -0.107 0.000 1.004 70 T CB 1.631 70.440 68.868 -0.099 0.000 1.159 70 T HN 0.496 nan 8.240 nan 0.000 0.499 71 W N 0.738 122.165 121.300 0.212 0.000 2.578 71 W HA 0.637 5.300 4.660 0.005 0.000 0.346 71 W C -0.083 176.512 176.519 0.127 0.000 1.075 71 W CA -0.406 57.036 57.345 0.162 0.000 1.233 71 W CB 1.759 31.296 29.460 0.127 0.000 1.358 71 W HN 1.156 nan 8.180 nan 0.000 0.574 72 c N 1.239 120.118 118.600 0.466 0.000 2.880 72 c HA 0.655 5.229 4.570 0.006 0.000 0.320 72 c C -0.735 173.517 174.090 0.270 0.000 1.176 72 c CA -1.604 54.900 56.329 0.292 0.000 1.390 72 c CB 0.973 43.574 42.510 0.151 0.000 1.846 72 c HN 0.765 nan 8.230 nan 0.000 0.478 73 K N 1.984 122.448 120.400 0.107 0.000 2.172 73 K HA 0.669 4.992 4.320 0.006 0.000 0.276 73 K C -0.804 175.722 176.600 -0.123 0.000 1.013 73 K CA -0.474 55.699 56.287 -0.191 0.000 0.913 73 K CB 0.626 32.951 32.500 -0.290 0.000 1.055 73 K HN 0.795 nan 8.250 nan 0.000 0.461 74 L N 4.710 125.835 121.223 -0.163 0.000 2.305 74 L HA 0.209 4.552 4.340 0.006 0.000 0.281 74 L C 0.995 177.806 176.870 -0.099 0.000 1.085 74 L CA -0.116 54.672 54.840 -0.087 0.000 0.813 74 L CB 0.816 42.840 42.059 -0.058 0.000 1.157 74 L HN 0.831 nan 8.230 nan 0.000 0.436 75 N N 1.380 120.045 118.700 -0.058 0.000 2.235 75 N HA 0.301 5.044 4.740 0.006 0.000 0.231 75 N C 0.620 176.111 175.510 -0.032 0.000 1.177 75 N CA 0.291 53.312 53.050 -0.049 0.000 0.874 75 N CB 1.177 39.642 38.487 -0.035 0.000 1.097 75 N HN 0.822 nan 8.380 nan 0.000 0.518 76 G N 0.623 109.406 108.800 -0.028 0.000 1.674 76 G HA2 -0.176 3.787 3.960 0.006 0.000 0.192 76 G HA3 -0.176 3.787 3.960 0.006 0.000 0.192 76 G C 0.944 175.837 174.900 -0.012 0.000 1.551 76 G CA 0.296 45.385 45.100 -0.017 0.000 1.320 76 G HN 0.290 nan 8.290 nan 0.000 0.432 77 T N 0.448 114.996 114.554 -0.009 0.000 2.852 77 T HA 0.458 4.812 4.350 0.006 0.000 0.256 77 T C 1.672 176.369 174.700 -0.005 0.000 1.038 77 T CA 2.883 64.979 62.100 -0.006 0.000 1.141 77 T CB -0.717 68.148 68.868 -0.004 0.000 0.869 77 T HN 1.766 nan 8.240 nan 0.000 0.439 78 T N -1.278 113.272 114.554 -0.006 0.000 2.909 78 T HA 0.457 4.811 4.350 0.006 0.000 0.286 78 T C -0.366 174.333 174.700 -0.003 0.000 1.002 78 T CA -0.952 61.147 62.100 -0.002 0.000 1.074 78 T CB 1.223 70.091 68.868 0.001 0.000 0.984 78 T HN 0.245 nan 8.240 nan 0.000 0.495 79 c N 4.275 122.878 118.600 0.005 0.000 2.223 79 c HA 0.591 5.164 4.570 0.006 0.000 0.324 79 c C 0.471 174.577 174.090 0.026 0.000 1.196 79 c CA -0.659 55.679 56.329 0.014 0.000 1.628 79 c CB -1.081 41.443 42.510 0.023 0.000 2.229 79 c HN 0.889 nan 8.230 nan 0.000 0.486 80 V N 8.391 128.321 119.914 0.025 0.000 2.432 80 V HA 0.340 4.464 4.120 0.006 0.000 0.271 80 V C 0.321 176.456 176.094 0.068 0.000 1.046 80 V CA -0.094 62.228 62.300 0.037 0.000 0.945 80 V CB 0.497 32.334 31.823 0.025 0.000 0.992 80 V HN 0.908 nan 8.190 nan 0.000 0.471 81 K N 6.093 126.539 120.400 0.076 0.000 2.276 81 K HA 0.375 4.698 4.320 0.006 0.000 0.259 81 K C -0.681 175.985 176.600 0.110 0.000 1.001 81 K CA -0.440 55.911 56.287 0.107 0.000 0.927 81 K CB 0.588 33.145 32.500 0.094 0.000 0.969 81 K HN 0.504 nan 8.250 nan 0.000 0.490 82 L N 2.341 123.647 121.223 0.140 0.000 2.317 82 L HA 0.331 4.675 4.340 0.006 0.000 0.281 82 L C -0.642 176.280 176.870 0.087 0.000 1.024 82 L CA -0.255 54.650 54.840 0.108 0.000 0.810 82 L CB 1.396 43.525 42.059 0.116 0.000 1.240 82 L HN 0.743 nan 8.230 nan 0.000 0.427 83 E N 1.872 122.104 120.200 0.053 0.000 2.683 83 E HA 0.439 4.793 4.350 0.006 0.000 0.389 83 E C -0.291 176.322 176.600 0.022 0.000 1.040 83 E CA 0.729 57.155 56.400 0.044 0.000 0.739 83 E CB 0.623 30.361 29.700 0.064 0.000 1.597 83 E HN 0.780 nan 8.360 nan 0.000 0.381 84 D N 2.750 123.149 120.400 -0.002 0.000 2.167 84 D HA 0.061 4.704 4.640 0.006 0.000 0.191 84 D C 0.118 176.399 176.300 -0.032 0.000 1.452 84 D CA -0.015 53.980 54.000 -0.009 0.000 1.235 84 D CB 0.012 40.810 40.800 -0.002 0.000 2.541 84 D HN 0.171 nan 8.370 nan 0.000 0.275 85 R N 1.548 122.011 120.500 -0.062 0.000 2.265 85 R HA 0.520 4.863 4.340 0.006 0.000 0.328 85 R C -0.585 175.621 176.300 -0.155 0.000 0.969 85 R CA -0.095 55.943 56.100 -0.103 0.000 0.832 85 R CB 1.066 31.300 30.300 -0.110 0.000 1.139 85 R HN 0.610 nan 8.270 nan 0.000 0.457 86 Q N 1.879 121.602 119.800 -0.128 0.000 3.226 86 Q HA 0.421 4.765 4.340 0.006 0.000 0.276 86 Q C -0.321 175.613 176.000 -0.110 0.000 1.029 86 Q CA -1.029 54.712 55.803 -0.103 0.000 0.854 86 Q CB 1.186 29.901 28.738 -0.038 0.000 1.567 86 Q HN 0.703 nan 8.270 nan 0.000 0.481 87 T N -1.832 112.662 114.554 -0.101 0.000 2.938 87 T HA 0.749 5.102 4.350 0.006 0.000 0.285 87 T C -0.171 174.442 174.700 -0.146 0.000 1.028 87 T CA -0.332 61.624 62.100 -0.240 0.000 1.005 87 T CB 1.642 70.166 68.868 -0.574 0.000 1.157 87 T HN 0.786 nan 8.240 nan 0.000 0.550 88 S N -0.960 114.576 115.700 -0.273 0.000 2.611 88 S HA 0.577 5.050 4.470 0.006 0.000 0.268 88 S C -2.252 172.291 174.600 -0.095 0.000 1.156 88 S CA -1.237 56.941 58.200 -0.035 0.000 0.817 88 S CB 0.449 63.727 63.200 0.130 0.000 1.122 88 S HN 0.854 nan 8.310 nan 0.000 0.466 89 W N 1.194 122.601 121.300 0.179 0.000 2.551 89 W HA 0.702 5.365 4.660 0.005 0.000 0.330 89 W C 0.166 176.798 176.519 0.188 0.000 1.063 89 W CA -0.416 57.070 57.345 0.235 0.000 1.222 89 W CB 1.631 31.243 29.460 0.253 0.000 1.349 89 W HN 0.808 nan 8.180 nan 0.000 0.536 90 K N 3.013 123.703 120.400 0.484 0.000 2.502 90 K HA 0.237 4.560 4.320 0.006 0.000 0.254 90 K C -0.800 176.069 176.600 0.448 0.000 0.947 90 K CA -0.394 56.109 56.287 0.361 0.000 0.834 90 K CB 1.027 33.664 32.500 0.229 0.000 1.112 90 K HN 0.418 nan 8.250 nan 0.000 0.427 91 E N 3.463 123.864 120.200 0.335 0.000 2.156 91 E HA 0.161 4.514 4.350 0.006 0.000 0.279 91 E C -0.779 175.952 176.600 0.219 0.000 0.965 91 E CA -0.372 56.200 56.400 0.285 0.000 0.789 91 E CB 2.203 32.017 29.700 0.191 0.000 1.098 91 E HN 0.599 nan 8.360 nan 0.000 0.397 92 E N 1.034 121.368 120.200 0.223 0.000 2.303 92 E HA 0.334 4.687 4.350 0.006 0.000 0.254 92 E C 1.232 177.873 176.600 0.069 0.000 0.979 92 E CA -0.189 56.314 56.400 0.172 0.000 0.843 92 E CB 0.972 30.846 29.700 0.290 0.000 1.245 92 E HN 0.396 nan 8.360 nan 0.000 0.413 93 K N 0.905 121.332 120.400 0.044 0.000 2.015 93 K HA -0.204 4.119 4.320 0.006 0.000 0.216 93 K C 1.120 177.690 176.600 -0.050 0.000 1.052 93 K CA 2.486 58.771 56.287 -0.003 0.000 0.937 93 K CB -1.181 31.319 32.500 -0.000 0.000 0.719 93 K HN 0.738 nan 8.250 nan 0.000 0.446 94 N N -1.282 117.381 118.700 -0.061 0.000 2.241 94 N HA 0.285 5.028 4.740 0.006 0.000 0.238 94 N C -0.459 174.959 175.510 -0.153 0.000 1.244 94 N CA -0.124 52.855 53.050 -0.118 0.000 0.880 94 N CB 0.614 39.042 38.487 -0.099 0.000 1.179 94 N HN 0.460 nan 8.380 nan 0.000 0.513 95 I N 0.374 120.867 120.570 -0.127 0.000 2.731 95 I HA 0.259 4.432 4.170 0.006 0.000 0.289 95 I C -1.506 174.516 176.117 -0.158 0.000 1.399 95 I CA -0.218 60.969 61.300 -0.188 0.000 1.048 95 I CB 2.198 40.043 38.000 -0.258 0.000 1.345 95 I HN -0.090 nan 8.210 nan 0.000 0.425 96 S N 5.309 120.941 115.700 -0.113 0.000 2.767 96 S HA 0.746 5.219 4.470 0.006 0.000 0.300 96 S C -1.248 173.243 174.600 -0.182 0.000 1.123 96 S CA -0.355 57.917 58.200 0.120 0.000 0.992 96 S CB 1.291 64.767 63.200 0.459 0.000 1.138 96 S HN 0.403 nan 8.310 nan 0.000 0.550 97 F N 1.107 121.292 119.950 0.392 0.000 2.579 97 F HA 0.413 4.943 4.527 0.005 0.000 0.325 97 F C -0.809 175.067 175.800 0.126 0.000 1.162 97 F CA -0.711 57.430 58.000 0.235 0.000 0.946 97 F CB 0.996 40.075 39.000 0.131 0.000 1.211 97 F HN 0.440 nan 8.300 nan 0.000 0.447 98 F N 5.334 125.167 119.950 -0.194 0.000 2.421 98 F HA 0.641 5.171 4.527 0.005 0.000 0.358 98 F C -0.534 175.215 175.800 -0.084 0.000 1.115 98 F CA -1.054 56.557 58.000 -0.647 0.000 1.160 98 F CB 0.321 38.737 39.000 -0.974 0.000 1.123 98 F HN 0.281 nan 8.300 nan 0.000 0.508 99 I N 7.307 127.553 120.570 -0.541 0.000 2.378 99 I HA 0.257 4.431 4.170 0.006 0.000 0.291 99 I C -1.122 174.606 176.117 -0.648 0.000 0.992 99 I CA -1.058 59.980 61.300 -0.437 0.000 1.154 99 I CB 1.761 39.489 38.000 -0.453 0.000 1.315 99 I HN 0.419 nan 8.210 nan 0.000 0.448 100 L N 7.209 128.009 121.223 -0.705 0.000 2.257 100 L HA 0.393 4.737 4.340 0.006 0.000 0.290 100 L C -0.474 175.937 176.870 -0.765 0.000 1.044 100 L CA 0.066 54.415 54.840 -0.818 0.000 0.810 100 L CB 0.214 41.517 42.059 -1.261 0.000 1.193 100 L HN 0.452 nan 8.230 nan 0.000 0.425 101 H N 5.563 124.307 119.070 -0.544 0.000 2.527 101 H HA 0.291 4.851 4.556 0.006 0.000 0.321 101 H C -1.193 173.830 175.328 -0.508 0.000 1.087 101 H CA -0.001 55.818 56.048 -0.382 0.000 1.337 101 H CB 0.947 30.554 29.762 -0.258 0.000 1.440 101 H HN 0.480 nan 8.280 nan 0.000 0.490 102 F N 1.540 121.453 119.950 -0.061 0.000 2.382 102 F HA 0.197 4.727 4.527 0.006 0.000 0.361 102 F C 0.548 176.353 175.800 0.009 0.000 1.109 102 F CA -0.448 57.533 58.000 -0.032 0.000 1.031 102 F CB 1.358 40.346 39.000 -0.020 0.000 1.234 102 F HN 0.487 nan 8.300 nan 0.000 0.445 103 E N 4.554 124.824 120.200 0.115 0.000 3.117 103 E HA 0.296 4.649 4.350 0.006 0.000 0.262 103 E C -2.400 174.229 176.600 0.050 0.000 1.202 103 E CA -1.493 54.950 56.400 0.072 0.000 0.853 103 E CB 0.906 30.620 29.700 0.023 0.000 1.426 103 E HN 0.333 nan 8.360 nan 0.000 0.387 104 P HA 0.315 nan 4.420 nan 0.000 0.287 104 P C -0.438 176.941 177.300 0.132 0.000 1.296 104 P CA -0.654 62.501 63.100 0.091 0.000 0.811 104 P CB 0.937 32.672 31.700 0.059 0.000 1.211 105 V N 0.914 120.899 119.914 0.119 0.000 2.521 105 V HA 0.049 4.173 4.120 0.006 0.000 0.286 105 V C 0.881 177.005 176.094 0.050 0.000 1.034 105 V CA 0.068 62.416 62.300 0.080 0.000 1.045 105 V CB -0.318 31.462 31.823 -0.072 0.000 0.974 105 V HN 0.291 nan 8.190 nan 0.000 0.480 106 L N 6.975 128.242 121.223 0.074 0.000 2.387 106 L HA 0.362 4.705 4.340 0.006 0.000 0.266 106 L C -1.335 175.550 176.870 0.025 0.000 1.059 106 L CA -1.743 53.130 54.840 0.054 0.000 0.801 106 L CB 1.140 43.243 42.059 0.075 0.000 1.223 106 L HN 0.390 nan 8.230 nan 0.000 0.456 107 P HA -0.065 nan 4.420 nan 0.000 0.219 107 P C 0.672 177.977 177.300 0.010 0.000 1.150 107 P CA 1.023 64.129 63.100 0.011 0.000 0.814 107 P CB 0.152 31.868 31.700 0.027 0.000 0.787 108 N N -0.438 118.279 118.700 0.028 0.000 2.571 108 N HA -0.072 4.671 4.740 0.006 0.000 0.189 108 N C 0.682 176.226 175.510 0.056 0.000 1.154 108 N CA 0.736 53.805 53.050 0.032 0.000 0.907 108 N CB -0.506 38.004 38.487 0.037 0.000 0.977 108 N HN 0.182 nan 8.380 nan 0.000 0.449 109 D N 0.693 121.137 120.400 0.073 0.000 2.378 109 D HA -0.014 4.630 4.640 0.006 0.000 0.227 109 D C 0.231 176.585 176.300 0.090 0.000 1.012 109 D CA 0.183 54.266 54.000 0.139 0.000 0.905 109 D CB -0.191 40.671 40.800 0.103 0.000 0.895 109 D HN 0.161 nan 8.370 nan 0.000 0.532 110 N N 1.116 119.817 118.700 0.002 0.000 2.232 110 N HA 0.126 4.869 4.740 0.006 0.000 0.251 110 N C 0.933 176.410 175.510 -0.054 0.000 1.242 110 N CA 1.359 54.380 53.050 -0.047 0.000 0.837 110 N CB 0.814 39.272 38.487 -0.048 0.000 1.079 110 N HN 0.240 nan 8.380 nan 0.000 0.461 111 G N 0.285 109.010 108.800 -0.125 0.000 2.347 111 G HA2 -0.064 3.900 3.960 0.006 0.000 0.341 111 G HA3 -0.064 3.900 3.960 0.006 0.000 0.341 111 G C -1.326 173.455 174.900 -0.198 0.000 1.287 111 G CA -0.802 44.180 45.100 -0.196 0.000 0.984 111 G HN 0.466 nan 8.290 nan 0.000 0.526 112 S N -0.510 115.045 115.700 -0.243 0.000 2.578 112 S HA 0.818 5.292 4.470 0.006 0.000 0.283 112 S C -1.145 173.320 174.600 -0.225 0.000 1.195 112 S CA -0.194 57.946 58.200 -0.100 0.000 1.050 112 S CB 1.056 64.235 63.200 -0.035 0.000 1.012 112 S HN 0.512 nan 8.310 nan 0.000 0.511 113 Y N 0.692 121.095 120.300 0.172 0.000 2.512 113 Y HA 0.646 5.199 4.550 0.005 0.000 0.348 113 Y C 0.171 176.359 175.900 0.479 0.000 0.990 113 Y CA -0.957 57.337 58.100 0.323 0.000 1.033 113 Y CB 1.734 40.358 38.460 0.275 0.000 1.259 113 Y HN 0.556 nan 8.280 nan 0.000 0.461 114 R N 1.658 122.539 120.500 0.635 0.000 2.651 114 R HA 0.803 5.146 4.340 0.006 0.000 0.278 114 R C -1.605 174.633 176.300 -0.103 0.000 1.010 114 R CA -0.606 55.640 56.100 0.243 0.000 0.896 114 R CB 1.239 31.606 30.300 0.113 0.000 1.211 114 R HN 0.940 nan 8.270 nan 0.000 0.456 115 c N 1.053 119.292 118.600 -0.602 0.000 2.397 115 c HA 0.911 5.484 4.570 0.006 0.000 0.343 115 c C -0.443 173.416 174.090 -0.385 0.000 1.188 115 c CA -0.679 55.194 56.329 -0.760 0.000 1.992 115 c CB 1.226 43.002 42.510 -1.223 0.000 2.358 115 c HN 0.733 nan 8.230 nan 0.000 0.518 116 S N 0.669 116.172 115.700 -0.329 0.000 2.536 116 S HA 0.876 5.350 4.470 0.006 0.000 0.287 116 S C -0.619 173.830 174.600 -0.252 0.000 1.101 116 S CA -0.366 57.701 58.200 -0.222 0.000 0.950 116 S CB 1.668 64.775 63.200 -0.155 0.000 1.056 116 S HN 1.553 nan 8.310 nan 0.000 0.481 117 A N 2.522 125.244 122.820 -0.163 0.000 2.353 117 A HA 0.603 4.927 4.320 0.006 0.000 0.299 117 A C -0.672 176.910 177.584 -0.003 0.000 1.089 117 A CA -0.889 51.073 52.037 -0.126 0.000 0.736 117 A CB 0.602 19.541 19.000 -0.101 0.000 1.195 117 A HN 0.783 nan 8.150 nan 0.000 0.447 118 N N 2.269 120.967 118.700 -0.004 0.000 2.408 118 N HA 0.471 5.214 4.740 0.006 0.000 0.257 118 N C -1.343 174.258 175.510 0.151 0.000 1.064 118 N CA 0.284 53.372 53.050 0.064 0.000 0.952 118 N CB 1.065 39.592 38.487 0.067 0.000 1.093 118 N HN 0.625 nan 8.380 nan 0.000 0.490 119 F N 0.734 120.661 119.950 -0.038 0.000 2.579 119 F HA 0.273 4.803 4.527 0.005 0.000 0.325 119 F C -0.044 175.742 175.800 -0.023 0.000 1.162 119 F CA -0.934 57.046 58.000 -0.033 0.000 0.946 119 F CB 0.817 39.797 39.000 -0.035 0.000 1.211 119 F HN 0.402 nan 8.300 nan 0.000 0.447 120 Q N 4.296 123.959 119.800 -0.228 0.000 2.453 120 Q HA -0.263 4.080 4.340 0.006 0.000 0.330 120 Q C 0.716 176.512 176.000 -0.340 0.000 1.417 120 Q CA 0.875 56.505 55.803 -0.289 0.000 0.902 120 Q CB -1.609 26.931 28.738 -0.331 0.000 1.154 120 Q HN 1.146 nan 8.270 nan 0.000 0.395 121 S N -3.235 112.338 115.700 -0.212 0.000 2.298 121 S HA -0.264 4.209 4.470 0.006 0.000 0.240 121 S C 0.550 175.039 174.600 -0.185 0.000 1.197 121 S CA 1.688 59.791 58.200 -0.162 0.000 1.575 121 S CB -0.962 62.156 63.200 -0.137 0.000 2.016 121 S HN 0.731 nan 8.310 nan 0.000 0.604 122 N N 0.912 119.418 118.700 -0.325 0.000 2.381 122 N HA 0.583 5.327 4.740 0.006 0.000 0.254 122 N C -0.607 174.846 175.510 -0.095 0.000 1.264 122 N CA -0.035 52.863 53.050 -0.253 0.000 0.942 122 N CB 0.494 38.733 38.487 -0.414 0.000 1.190 122 N HN 0.261 nan 8.380 nan 0.000 0.495 123 L N 2.069 123.287 121.223 -0.009 0.000 2.470 123 L HA 0.485 4.829 4.340 0.006 0.000 0.268 123 L C -1.423 175.469 176.870 0.036 0.000 0.964 123 L CA -0.484 54.369 54.840 0.021 0.000 0.839 123 L CB 1.570 43.619 42.059 -0.017 0.000 1.276 123 L HN 0.480 nan 8.230 nan 0.000 0.403 124 I N 4.340 124.930 120.570 0.032 0.000 2.362 124 I HA 0.299 4.473 4.170 0.006 0.000 0.289 124 I C -0.399 175.670 176.117 -0.081 0.000 0.994 124 I CA -0.577 60.711 61.300 -0.019 0.000 1.158 124 I CB 1.711 39.694 38.000 -0.029 0.000 1.315 124 I HN 0.442 nan 8.210 nan 0.000 0.451 125 E N 5.380 125.522 120.200 -0.097 0.000 2.113 125 E HA 0.253 4.606 4.350 0.006 0.000 0.273 125 E C -0.344 176.163 176.600 -0.155 0.000 0.924 125 E CA -0.303 56.029 56.400 -0.114 0.000 0.764 125 E CB 1.935 31.580 29.700 -0.091 0.000 1.104 125 E HN 0.637 nan 8.360 nan 0.000 0.406 126 S N 3.014 118.624 115.700 -0.150 0.000 2.614 126 S HA 0.185 4.659 4.470 0.006 0.000 0.265 126 S C 0.399 174.933 174.600 -0.109 0.000 1.303 126 S CA -0.660 57.457 58.200 -0.139 0.000 1.000 126 S CB 0.628 63.763 63.200 -0.110 0.000 0.935 126 S HN 0.411 nan 8.310 nan 0.000 0.551 127 H N 1.619 120.685 119.070 -0.006 0.000 2.972 127 H HA 0.136 4.695 4.556 0.004 0.000 0.343 127 H C 0.971 176.347 175.328 0.080 0.000 1.054 127 H CA 0.821 56.889 56.048 0.033 0.000 1.412 127 H CB 0.431 30.217 29.762 0.041 0.000 1.385 127 H HN 0.871 nan 8.280 nan 0.000 0.600 128 S N 1.958 117.789 115.700 0.218 0.000 2.617 128 S HA 0.202 4.676 4.470 0.006 0.000 0.269 128 S C 0.426 175.178 174.600 0.253 0.000 1.292 128 S CA -0.737 57.599 58.200 0.227 0.000 1.010 128 S CB 1.837 65.135 63.200 0.163 0.000 0.944 128 S HN 0.634 nan 8.310 nan 0.000 0.536 129 T N 0.945 115.695 114.554 0.327 0.000 2.863 129 T HA 0.582 4.936 4.350 0.006 0.000 0.285 129 T C -0.997 173.860 174.700 0.262 0.000 1.009 129 T CA -0.482 61.797 62.100 0.297 0.000 0.989 129 T CB 1.193 70.302 68.868 0.402 0.000 1.004 129 T HN 0.729 nan 8.240 nan 0.000 0.455 130 T N 5.596 120.234 114.554 0.139 0.000 2.791 130 T HA 0.467 4.820 4.350 0.006 0.000 0.288 130 T C -0.246 174.371 174.700 -0.140 0.000 0.999 130 T CA -0.539 61.541 62.100 -0.032 0.000 0.952 130 T CB 0.420 69.192 68.868 -0.159 0.000 0.938 130 T HN 0.474 nan 8.240 nan 0.000 0.444 131 L N 4.027 125.173 121.223 -0.127 0.000 2.281 131 L HA 0.390 4.734 4.340 0.006 0.000 0.285 131 L C -0.778 175.873 176.870 -0.365 0.000 1.074 131 L CA -0.715 54.005 54.840 -0.200 0.000 0.817 131 L CB 0.318 42.252 42.059 -0.208 0.000 1.168 131 L HN 0.669 nan 8.230 nan 0.000 0.434 132 Y N 2.901 123.142 120.300 -0.099 0.000 2.593 132 Y HA 0.299 4.851 4.550 0.004 0.000 0.331 132 Y C 0.156 175.965 175.900 -0.152 0.000 0.986 132 Y CA -0.604 57.435 58.100 -0.101 0.000 1.262 132 Y CB 1.212 39.620 38.460 -0.087 0.000 1.098 132 Y HN 0.220 nan 8.280 nan 0.000 0.506 133 V N 2.869 122.755 119.914 -0.047 0.000 2.461 133 V HA 0.219 4.342 4.120 0.006 0.000 0.275 133 V C 0.429 176.484 176.094 -0.064 0.000 1.047 133 V CA -0.591 61.649 62.300 -0.099 0.000 0.955 133 V CB 1.519 33.271 31.823 -0.118 0.000 0.988 133 V HN 0.743 nan 8.190 nan 0.000 0.471 134 T N 2.011 116.511 114.554 -0.090 0.000 2.771 134 T HA 0.183 4.537 4.350 0.006 0.000 0.291 134 T C -0.130 174.527 174.700 -0.072 0.000 0.954 134 T CA -0.717 61.316 62.100 -0.111 0.000 1.045 134 T CB 0.859 69.610 68.868 -0.194 0.000 0.917 134 T HN 0.693 nan 8.240 nan 0.000 0.484 135 D N 4.570 124.943 120.400 -0.044 0.000 2.416 135 D HA 0.053 4.696 4.640 0.006 0.000 0.240 135 D C 1.750 178.070 176.300 0.033 0.000 1.250 135 D CA -0.384 53.626 54.000 0.017 0.000 0.967 135 D CB 0.313 41.147 40.800 0.057 0.000 1.059 135 D HN 0.510 nan 8.370 nan 0.000 0.512 136 V N 2.769 122.698 119.914 0.025 0.000 2.490 136 V HA -0.212 3.912 4.120 0.006 0.000 0.250 136 V C 2.249 178.350 176.094 0.012 0.000 1.061 136 V CA 1.749 64.077 62.300 0.046 0.000 1.064 136 V CB -0.651 31.199 31.823 0.045 0.000 0.670 136 V HN 0.417 nan 8.190 nan 0.000 0.461 137 K N -0.306 120.086 120.400 -0.013 0.000 2.032 137 K HA -0.220 4.104 4.320 0.006 0.000 0.209 137 K C 2.002 178.464 176.600 -0.230 0.000 1.048 137 K CA 2.101 58.322 56.287 -0.110 0.000 0.927 137 K CB -0.317 32.091 32.500 -0.152 0.000 0.712 137 K HN 0.718 nan 8.250 nan 0.000 0.441 138 H N -1.589 117.433 119.070 -0.080 0.000 2.549 138 H HA 0.029 4.589 4.556 0.006 0.000 0.279 138 H C -0.409 174.611 175.328 -0.513 0.000 1.018 138 H CA -0.063 55.853 56.048 -0.219 0.000 1.175 138 H CB 0.116 29.827 29.762 -0.085 0.000 1.485 138 H HN 0.229 nan 8.280 nan 0.000 0.543 139 H N 0.522 119.312 119.070 -0.466 0.000 2.488 139 H HA 0.278 4.838 4.556 0.006 0.000 0.322 139 H C -0.837 174.154 175.328 -0.560 0.000 1.078 139 H CA -0.366 55.394 56.048 -0.482 0.000 1.260 139 H CB 0.221 29.820 29.762 -0.271 0.000 1.425 139 H HN 0.201 nan 8.280 nan 0.000 0.471 140 H N 3.536 122.219 119.070 -0.646 0.000 2.744 140 H HA 0.235 4.794 4.556 0.006 0.000 0.339 140 H C -0.667 174.310 175.328 -0.585 0.000 1.004 140 H CA -0.896 54.859 56.048 -0.488 0.000 1.257 140 H CB 0.790 30.494 29.762 -0.096 0.000 1.552 140 H HN 0.738 nan 8.280 nan 0.000 0.522 141 H N 1.455 120.434 119.070 -0.151 0.000 2.690 141 H HA 0.100 4.659 4.556 0.005 0.000 0.314 141 H C 0.468 175.857 175.328 0.102 0.000 1.069 141 H CA -0.044 55.949 56.048 -0.091 0.000 1.436 141 H CB 0.974 30.701 29.762 -0.059 0.000 1.462 141 H HN 0.780 nan 8.280 nan 0.000 0.511 142 H N 2.299 121.417 119.070 0.080 0.000 2.431 142 H HA 0.054 4.614 4.556 0.006 0.000 0.295 142 H C 1.291 176.643 175.328 0.039 0.000 1.038 142 H CA 0.389 56.463 56.048 0.042 0.000 1.360 142 H CB 0.288 30.067 29.762 0.028 0.000 1.433 142 H HN 0.960 nan 8.280 nan 0.000 0.536 143 H N 0.000 119.170 119.070 0.167 0.000 2.539 143 H HA 0.000 4.559 4.556 0.006 0.000 0.296 143 H CA 0.000 56.100 56.048 0.087 0.000 1.023 143 H CB 0.000 29.796 29.762 0.057 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496