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 2q1e_1_C DATA FIRST_RESID -1 DATA SEQUENCE ATDIQMTQSP SSLSASVGDR VTITcQASQD INNYLIWYQQ KPGQAPKLLI DATA SEQUENCE YDASTLETGV PSRFSGSGSG TEFTFTISSL QPEDLATYHc QQYDNLPYTF DATA SEQUENCE GQGTKLEIK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.581 177.584 -0.005 0.000 1.274 -1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 -1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 0 T N 0.323 114.873 114.554 -0.007 0.000 3.057 0 T HA 0.118 4.469 4.350 0.001 0.000 0.254 0 T C 0.228 174.927 174.700 -0.003 0.000 1.094 0 T CA 0.438 62.535 62.100 -0.004 0.000 1.088 0 T CB -0.113 68.752 68.868 -0.006 0.000 0.934 0 T HN 0.382 nan 8.240 nan 0.000 0.497 1 D N 1.304 121.699 120.400 -0.007 0.000 2.414 1 D HA 0.255 4.896 4.640 0.001 0.000 0.242 1 D C -0.010 176.290 176.300 0.000 0.000 1.129 1 D CA -0.250 53.746 54.000 -0.006 0.000 0.885 1 D CB 0.558 41.349 40.800 -0.015 0.000 1.198 1 D HN 0.216 nan 8.370 nan 0.000 0.437 2 I N 2.109 122.685 120.570 0.010 0.000 2.533 2 I HA -0.050 4.121 4.170 0.001 0.000 0.284 2 I C 0.569 176.687 176.117 0.001 0.000 1.109 2 I CA 0.116 61.426 61.300 0.016 0.000 1.412 2 I CB 0.454 38.473 38.000 0.032 0.000 1.396 2 I HN 0.080 nan 8.210 nan 0.000 0.543 3 Q N 6.731 126.530 119.800 -0.001 0.000 2.322 3 Q HA 0.380 4.721 4.340 0.001 0.000 0.256 3 Q C -0.922 175.071 176.000 -0.011 0.000 0.960 3 Q CA -0.297 55.495 55.803 -0.017 0.000 0.934 3 Q CB 0.917 29.647 28.738 -0.013 0.000 1.200 3 Q HN 0.362 nan 8.270 nan 0.000 0.435 4 M N 2.934 122.514 119.600 -0.033 0.000 2.084 4 M HA 0.305 4.786 4.480 0.001 0.000 0.351 4 M C -0.321 175.965 176.300 -0.024 0.000 1.240 4 M CA -0.245 55.038 55.300 -0.029 0.000 1.083 4 M CB 0.348 32.919 32.600 -0.047 0.000 1.593 4 M HN 0.641 nan 8.290 nan 0.000 0.463 5 T N 1.557 116.115 114.554 0.007 0.000 2.885 5 T HA 0.751 5.102 4.350 0.001 0.000 0.285 5 T C -0.378 174.349 174.700 0.045 0.000 1.019 5 T CA -0.909 61.202 62.100 0.018 0.000 1.010 5 T CB 2.230 71.112 68.868 0.024 0.000 1.022 5 T HN 0.616 nan 8.240 nan 0.000 0.466 6 Q N 0.859 120.689 119.800 0.050 0.000 2.375 6 Q HA 0.683 5.024 4.340 0.001 0.000 0.271 6 Q C -1.189 174.862 176.000 0.084 0.000 1.074 6 Q CA -0.955 54.901 55.803 0.090 0.000 0.808 6 Q CB 2.468 31.256 28.738 0.082 0.000 1.327 6 Q HN 0.771 nan 8.270 nan 0.000 0.441 7 S N 1.846 117.611 115.700 0.109 0.000 2.546 7 S HA 0.612 5.083 4.470 0.001 0.000 0.272 7 S C -2.679 171.973 174.600 0.086 0.000 1.140 7 S CA -1.396 56.852 58.200 0.081 0.000 0.920 7 S CB 1.351 64.590 63.200 0.066 0.000 1.083 7 S HN 0.308 nan 8.310 nan 0.000 0.476 8 P HA 0.199 nan 4.420 nan 0.000 0.273 8 P C 0.576 177.905 177.300 0.048 0.000 1.250 8 P CA -0.294 62.835 63.100 0.049 0.000 0.793 8 P CB 0.473 32.196 31.700 0.039 0.000 1.011 9 S N -1.027 114.694 115.700 0.034 0.000 2.439 9 S HA 0.060 4.531 4.470 0.001 0.000 0.224 9 S C 0.846 175.459 174.600 0.021 0.000 1.029 9 S CA 0.542 58.756 58.200 0.024 0.000 0.946 9 S CB -0.588 62.624 63.200 0.019 0.000 0.797 9 S HN 0.692 nan 8.310 nan 0.000 0.504 10 S N 0.447 116.164 115.700 0.028 0.000 2.651 10 S HA 0.805 5.276 4.470 0.001 0.000 0.279 10 S C -1.175 173.446 174.600 0.036 0.000 1.148 10 S CA -0.852 57.367 58.200 0.033 0.000 0.837 10 S CB 1.881 65.098 63.200 0.028 0.000 1.138 10 S HN 0.883 nan 8.310 nan 0.000 0.478 11 L N 0.128 121.375 121.223 0.041 0.000 2.643 11 L HA 0.654 4.995 4.340 0.001 0.000 0.256 11 L C -1.905 174.989 176.870 0.040 0.000 0.931 11 L CA -0.313 54.550 54.840 0.038 0.000 0.895 11 L CB 1.789 43.872 42.059 0.040 0.000 1.430 11 L HN 0.812 nan 8.230 nan 0.000 0.419 12 S N 2.533 118.251 115.700 0.031 0.000 2.454 12 S HA 0.959 5.430 4.470 0.001 0.000 0.306 12 S C -0.273 174.341 174.600 0.024 0.000 1.100 12 S CA -0.025 58.194 58.200 0.030 0.000 1.087 12 S CB 1.670 64.885 63.200 0.024 0.000 1.019 12 S HN 0.883 nan 8.310 nan 0.000 0.480 13 A N 2.243 125.078 122.820 0.025 0.000 2.564 13 A HA 0.890 5.211 4.320 0.001 0.000 0.288 13 A C -0.624 176.969 177.584 0.014 0.000 1.164 13 A CA -0.697 51.348 52.037 0.014 0.000 0.712 13 A CB 1.356 20.361 19.000 0.009 0.000 1.303 13 A HN 0.605 nan 8.150 nan 0.000 0.418 14 S N -0.638 115.065 115.700 0.005 0.000 2.593 14 S HA 0.548 5.019 4.470 0.001 0.000 0.297 14 S C -0.071 174.529 174.600 -0.001 0.000 1.112 14 S CA -0.510 57.692 58.200 0.004 0.000 1.043 14 S CB 1.559 64.758 63.200 -0.001 0.000 1.054 14 S HN 0.733 nan 8.310 nan 0.000 0.516 15 V N 2.299 122.214 119.914 0.001 0.000 2.814 15 V HA 0.261 4.381 4.120 0.001 0.000 0.307 15 V C 1.587 177.670 176.094 -0.017 0.000 1.089 15 V CA 1.826 64.122 62.300 -0.005 0.000 1.212 15 V CB 0.027 31.850 31.823 -0.001 0.000 0.912 15 V HN 1.305 nan 8.190 nan 0.000 0.497 16 G N 3.444 112.226 108.800 -0.029 0.000 2.225 16 G HA2 -0.209 3.752 3.960 0.001 0.000 0.254 16 G HA3 -0.209 3.752 3.960 0.001 0.000 0.254 16 G C -0.001 174.872 174.900 -0.044 0.000 0.988 16 G CA 0.185 45.262 45.100 -0.039 0.000 0.625 16 G HN 0.697 nan 8.290 nan 0.000 0.527 17 D N 0.175 120.551 120.400 -0.039 0.000 2.362 17 D HA 0.450 5.091 4.640 0.001 0.000 0.242 17 D C 0.833 177.095 176.300 -0.062 0.000 1.132 17 D CA -0.193 53.782 54.000 -0.042 0.000 0.907 17 D CB 0.654 41.436 40.800 -0.030 0.000 1.195 17 D HN 0.432 nan 8.370 nan 0.000 0.429 18 R N 1.030 121.490 120.500 -0.067 0.000 2.254 18 R HA 0.439 4.780 4.340 0.001 0.000 0.318 18 R C -1.375 174.875 176.300 -0.083 0.000 1.031 18 R CA -0.492 55.555 56.100 -0.089 0.000 0.905 18 R CB 0.509 30.759 30.300 -0.084 0.000 1.050 18 R HN 0.146 nan 8.270 nan 0.000 0.456 19 V N 3.728 123.578 119.914 -0.107 0.000 2.487 19 V HA 0.366 4.487 4.120 0.001 0.000 0.298 19 V C -0.451 175.567 176.094 -0.127 0.000 1.028 19 V CA -0.682 61.563 62.300 -0.093 0.000 0.860 19 V CB 2.099 33.875 31.823 -0.077 0.000 0.991 19 V HN 0.824 nan 8.190 nan 0.000 0.427 20 T N 6.434 120.935 114.554 -0.088 0.000 2.812 20 T HA 0.682 5.032 4.350 0.001 0.000 0.282 20 T C -0.342 174.336 174.700 -0.036 0.000 0.990 20 T CA -0.225 61.819 62.100 -0.092 0.000 0.960 20 T CB 1.084 69.908 68.868 -0.073 0.000 0.948 20 T HN 0.680 nan 8.240 nan 0.000 0.438 21 I N 0.701 121.257 120.570 -0.024 0.000 2.846 21 I HA 0.890 5.061 4.170 0.001 0.000 0.307 21 I C -0.205 175.988 176.117 0.126 0.000 1.053 21 I CA -0.937 60.392 61.300 0.049 0.000 1.050 21 I CB 2.518 40.555 38.000 0.062 0.000 1.239 21 I HN 0.611 nan 8.210 nan 0.000 0.439 22 T N 1.522 116.206 114.554 0.218 0.000 2.887 22 T HA 0.595 4.946 4.350 0.001 0.000 0.288 22 T C -0.843 174.094 174.700 0.396 0.000 1.021 22 T CA -0.685 61.589 62.100 0.290 0.000 1.000 22 T CB 1.395 70.363 68.868 0.168 0.000 1.034 22 T HN 0.912 nan 8.240 nan 0.000 0.467 23 c N 3.378 122.248 118.600 0.449 0.000 2.482 23 c HA 0.762 5.333 4.570 0.001 0.000 0.317 23 c C -0.802 173.462 174.090 0.291 0.000 1.197 23 c CA -0.296 56.210 56.329 0.294 0.000 1.432 23 c CB 0.894 43.451 42.510 0.078 0.000 2.062 23 c HN 1.178 nan 8.230 nan 0.000 0.471 24 Q N 4.037 123.947 119.800 0.185 0.000 2.340 24 Q HA 0.729 5.069 4.340 0.001 0.000 0.268 24 Q C -0.897 175.188 176.000 0.142 0.000 1.031 24 Q CA -0.342 55.566 55.803 0.175 0.000 0.804 24 Q CB 1.920 30.722 28.738 0.106 0.000 1.286 24 Q HN 0.995 nan 8.270 nan 0.000 0.448 25 A N 2.083 125.015 122.820 0.187 0.000 2.305 25 A HA 0.387 4.708 4.320 0.001 0.000 0.322 25 A C 0.729 178.366 177.584 0.088 0.000 1.187 25 A CA -0.141 51.970 52.037 0.123 0.000 0.825 25 A CB 1.017 20.114 19.000 0.161 0.000 1.164 25 A HN 0.975 nan 8.150 nan 0.000 0.498 26 S N 1.434 117.167 115.700 0.054 0.000 2.507 26 S HA 0.009 4.480 4.470 0.001 0.000 0.235 26 S C 0.528 175.152 174.600 0.041 0.000 0.988 26 S CA 1.001 59.225 58.200 0.040 0.000 0.944 26 S CB -0.252 62.963 63.200 0.024 0.000 0.762 26 S HN 0.748 nan 8.310 nan 0.000 0.526 27 Q N 0.088 119.921 119.800 0.054 0.000 2.435 27 Q HA 0.316 4.657 4.340 0.001 0.000 0.282 27 Q C -1.721 174.324 176.000 0.074 0.000 1.020 27 Q CA -0.796 55.039 55.803 0.052 0.000 0.820 27 Q CB 1.448 30.211 28.738 0.043 0.000 1.436 27 Q HN 0.195 nan 8.270 nan 0.000 0.395 28 D N 2.089 122.529 120.400 0.068 0.000 2.533 28 D HA 0.018 4.659 4.640 0.001 0.000 0.236 28 D C 0.109 176.471 176.300 0.103 0.000 1.137 28 D CA 0.707 54.757 54.000 0.084 0.000 0.867 28 D CB 0.668 41.503 40.800 0.059 0.000 1.170 28 D HN 0.576 nan 8.370 nan 0.000 0.474 29 I N 0.282 120.938 120.570 0.143 0.000 3.817 29 I HA 0.179 4.350 4.170 0.001 0.000 0.325 29 I C 0.412 176.598 176.117 0.116 0.000 1.550 29 I CA -0.772 60.600 61.300 0.120 0.000 1.100 29 I CB -0.070 37.957 38.000 0.045 0.000 1.216 29 I HN 0.278 nan 8.210 nan 0.000 0.481 30 N N 3.274 122.032 118.700 0.096 0.000 1.241 30 N HA -0.352 4.389 4.740 0.001 0.000 0.135 30 N C 0.498 175.987 175.510 -0.036 0.000 0.723 30 N CA 2.565 55.601 53.050 -0.023 0.000 0.950 30 N CB -0.948 37.452 38.487 -0.145 0.000 1.215 30 N HN 0.750 nan 8.380 nan 0.000 0.520 31 N N -0.491 117.993 118.700 -0.360 0.000 2.204 31 N HA 0.087 4.828 4.740 0.001 0.000 0.219 31 N C -1.010 174.275 175.510 -0.375 0.000 1.151 31 N CA 0.159 53.063 53.050 -0.242 0.000 0.867 31 N CB -0.107 38.230 38.487 -0.251 0.000 1.043 31 N HN 0.497 nan 8.380 nan 0.000 0.516 32 Y N 1.281 121.411 120.300 -0.283 0.000 2.735 32 Y HA 0.449 5.000 4.550 0.001 0.000 0.354 32 Y C -0.174 175.149 175.900 -0.961 0.000 1.288 32 Y CA -0.831 56.767 58.100 -0.838 0.000 1.836 32 Y CB -0.167 37.711 38.460 -0.969 0.000 1.920 32 Y HN 0.060 nan 8.280 nan 0.000 0.438 33 L N 1.625 122.650 121.223 -0.331 0.000 2.410 33 L HA 0.675 5.015 4.340 0.001 0.000 0.270 33 L C -1.163 175.747 176.870 0.067 0.000 0.983 33 L CA -0.610 54.066 54.840 -0.273 0.000 0.822 33 L CB 1.630 43.247 42.059 -0.736 0.000 1.285 33 L HN 0.211 nan 8.230 nan 0.000 0.409 34 I N 3.140 123.763 120.570 0.088 0.000 2.493 34 I HA 0.388 4.559 4.170 0.001 0.000 0.298 34 I C -1.294 174.789 176.117 -0.056 0.000 0.998 34 I CA -0.239 61.154 61.300 0.156 0.000 1.137 34 I CB 1.622 39.728 38.000 0.176 0.000 1.310 34 I HN 0.597 nan 8.210 nan 0.000 0.445 35 W N 6.382 127.757 121.300 0.126 0.000 2.529 35 W HA 0.515 5.176 4.660 0.001 0.000 0.321 35 W C -0.850 175.699 176.519 0.050 0.000 1.047 35 W CA -0.428 56.913 57.345 -0.005 0.000 1.216 35 W CB 1.334 30.724 29.460 -0.116 0.000 1.357 35 W HN 0.303 nan 8.180 nan 0.000 0.489 36 Y N -0.005 120.384 120.300 0.147 0.000 2.581 36 Y HA 0.610 5.161 4.550 0.001 0.000 0.345 36 Y C -1.004 174.891 175.900 -0.008 0.000 1.036 36 Y CA -1.817 56.308 58.100 0.041 0.000 1.042 36 Y CB 1.457 39.905 38.460 -0.020 0.000 1.289 36 Y HN 0.438 nan 8.280 nan 0.000 0.471 37 Q N 2.359 122.213 119.800 0.090 0.000 2.316 37 Q HA 0.442 4.783 4.340 0.001 0.000 0.264 37 Q C -1.672 174.313 176.000 -0.025 0.000 0.987 37 Q CA -0.974 54.706 55.803 -0.206 0.000 0.852 37 Q CB 1.986 30.591 28.738 -0.222 0.000 1.287 37 Q HN 0.825 nan 8.270 nan 0.000 0.448 38 Q N 2.946 122.685 119.800 -0.102 0.000 2.292 38 Q HA 0.388 4.729 4.340 0.001 0.000 0.270 38 Q C -1.828 174.144 176.000 -0.047 0.000 1.024 38 Q CA -0.433 55.383 55.803 0.022 0.000 0.768 38 Q CB 1.606 30.445 28.738 0.168 0.000 1.250 38 Q HN 0.475 nan 8.270 nan 0.000 0.447 39 K N 4.308 124.695 120.400 -0.022 0.000 2.203 39 K HA 0.566 4.887 4.320 0.001 0.000 0.251 39 K C -2.403 174.200 176.600 0.005 0.000 0.944 39 K CA -2.190 54.088 56.287 -0.014 0.000 0.829 39 K CB 1.370 33.865 32.500 -0.008 0.000 1.125 39 K HN 0.527 nan 8.250 nan 0.000 0.430 40 P HA -0.054 nan 4.420 nan 0.000 0.265 40 P C 0.523 177.828 177.300 0.009 0.000 1.193 40 P CA 0.646 63.755 63.100 0.015 0.000 0.765 40 P CB 0.424 32.134 31.700 0.017 0.000 0.823 41 G N 1.526 110.329 108.800 0.006 0.000 2.148 41 G HA2 -0.234 3.727 3.960 0.001 0.000 0.254 41 G HA3 -0.234 3.727 3.960 0.001 0.000 0.254 41 G C -0.058 174.840 174.900 -0.004 0.000 0.981 41 G CA -0.088 45.012 45.100 0.001 0.000 0.670 41 G HN 0.634 nan 8.290 nan 0.000 0.528 42 Q N -0.703 119.093 119.800 -0.006 0.000 2.423 42 Q HA 0.698 5.038 4.340 0.001 0.000 0.278 42 Q C 0.202 176.188 176.000 -0.023 0.000 1.097 42 Q CA -0.432 55.364 55.803 -0.011 0.000 0.809 42 Q CB 2.112 30.848 28.738 -0.004 0.000 1.391 42 Q HN 0.803 nan 8.270 nan 0.000 0.428 43 A N 2.551 125.351 122.820 -0.034 0.000 2.498 43 A HA 0.334 4.655 4.320 0.001 0.000 0.239 43 A C -2.168 175.384 177.584 -0.053 0.000 1.068 43 A CA -0.695 51.307 52.037 -0.058 0.000 0.766 43 A CB -0.570 18.393 19.000 -0.062 0.000 1.003 43 A HN 0.348 nan 8.150 nan 0.000 0.497 44 P HA 0.168 nan 4.420 nan 0.000 0.268 44 P C -0.523 176.746 177.300 -0.053 0.000 1.208 44 P CA 0.100 63.163 63.100 -0.061 0.000 0.777 44 P CB 0.400 31.920 31.700 -0.301 0.000 0.875 45 K N 2.556 122.971 120.400 0.026 0.000 2.463 45 K HA 0.342 4.663 4.320 0.001 0.000 0.255 45 K C -0.968 175.673 176.600 0.069 0.000 0.942 45 K CA -0.973 55.327 56.287 0.022 0.000 0.814 45 K CB 0.749 33.267 32.500 0.029 0.000 1.122 45 K HN 0.233 nan 8.250 nan 0.000 0.425 46 L N 5.986 127.236 121.223 0.044 0.000 2.462 46 L HA 0.089 4.429 4.340 0.001 0.000 0.272 46 L C 0.009 176.959 176.870 0.133 0.000 1.166 46 L CA 0.659 55.558 54.840 0.098 0.000 0.880 46 L CB 0.343 42.431 42.059 0.048 0.000 1.142 46 L HN 0.880 nan 8.230 nan 0.000 0.473 47 L N 5.093 126.420 121.223 0.174 0.000 2.435 47 L HA 0.349 4.689 4.340 0.001 0.000 0.195 47 L C 0.216 177.223 176.870 0.230 0.000 1.072 47 L CA 0.129 55.058 54.840 0.147 0.000 0.833 47 L CB 0.127 42.203 42.059 0.029 0.000 1.081 47 L HN 0.455 nan 8.230 nan 0.000 0.485 48 I N -0.540 120.216 120.570 0.310 0.000 2.582 48 I HA 0.277 4.448 4.170 0.001 0.000 0.292 48 I C -1.189 175.142 176.117 0.356 0.000 1.066 48 I CA -0.839 60.644 61.300 0.305 0.000 1.053 48 I CB 2.298 40.544 38.000 0.409 0.000 1.241 48 I HN -0.021 nan 8.210 nan 0.000 0.421 49 Y N 1.620 122.045 120.300 0.208 0.000 2.633 49 Y HA 0.586 5.137 4.550 0.001 0.000 0.339 49 Y C -0.200 175.834 175.900 0.224 0.000 1.045 49 Y CA -1.441 56.783 58.100 0.206 0.000 1.098 49 Y CB 0.753 39.285 38.460 0.119 0.000 1.296 49 Y HN 0.557 nan 8.280 nan 0.000 0.494 50 D N 0.749 121.423 120.400 0.457 0.000 2.751 50 D HA -0.242 4.399 4.640 0.001 0.000 0.233 50 D C 1.104 177.474 176.300 0.117 0.000 1.149 50 D CA 1.785 55.932 54.000 0.245 0.000 0.682 50 D CB -1.319 39.606 40.800 0.208 0.000 1.068 50 D HN 1.486 nan 8.370 nan 0.000 0.429 51 A N -1.609 121.311 122.820 0.166 0.000 3.275 51 A HA -0.372 3.949 4.320 0.001 0.000 0.241 51 A C 1.772 179.527 177.584 0.285 0.000 0.607 51 A CA 3.111 55.298 52.037 0.251 0.000 1.181 51 A CB -1.782 17.394 19.000 0.295 0.000 1.304 51 A HN 1.356 nan 8.150 nan 0.000 0.682 52 S N -2.684 113.102 115.700 0.143 0.000 2.817 52 S HA 0.391 4.862 4.470 0.001 0.000 0.262 52 S C 0.277 174.868 174.600 -0.015 0.000 1.051 52 S CA 1.001 59.254 58.200 0.089 0.000 1.185 52 S CB 0.057 63.297 63.200 0.067 0.000 1.152 52 S HN 0.969 nan 8.310 nan 0.000 0.653 53 T N 3.795 118.258 114.554 -0.151 0.000 2.780 53 T HA 0.515 4.866 4.350 0.001 0.000 0.294 53 T C -0.618 173.901 174.700 -0.301 0.000 0.949 53 T CA -0.224 61.677 62.100 -0.331 0.000 1.074 53 T CB 1.046 69.505 68.868 -0.682 0.000 0.910 53 T HN 0.260 nan 8.240 nan 0.000 0.501 54 L N 3.774 124.927 121.223 -0.117 0.000 2.290 54 L HA 0.406 4.747 4.340 0.001 0.000 0.284 54 L C 0.364 177.268 176.870 0.056 0.000 1.078 54 L CA -0.542 54.308 54.840 0.018 0.000 0.815 54 L CB 0.796 42.891 42.059 0.060 0.000 1.162 54 L HN 0.592 nan 8.230 nan 0.000 0.435 55 E N 2.490 122.787 120.200 0.162 0.000 2.404 55 E HA 0.105 4.456 4.350 0.001 0.000 0.261 55 E C -0.491 176.211 176.600 0.169 0.000 1.074 55 E CA 0.003 56.554 56.400 0.252 0.000 0.917 55 E CB 0.632 30.486 29.700 0.257 0.000 0.965 55 E HN 0.689 nan 8.360 nan 0.000 0.433 56 T N 3.572 118.219 114.554 0.155 0.000 2.933 56 T HA 0.304 4.655 4.350 0.001 0.000 0.306 56 T C 1.082 175.842 174.700 0.099 0.000 1.045 56 T CA 1.109 63.274 62.100 0.109 0.000 1.143 56 T CB 0.061 68.982 68.868 0.088 0.000 1.003 56 T HN 0.834 nan 8.240 nan 0.000 0.540 57 G N 2.118 110.971 108.800 0.088 0.000 2.184 57 G HA2 -0.263 3.698 3.960 0.001 0.000 0.264 57 G HA3 -0.263 3.698 3.960 0.001 0.000 0.264 57 G C 0.313 175.282 174.900 0.115 0.000 0.975 57 G CA 0.130 45.281 45.100 0.086 0.000 0.642 57 G HN 0.794 nan 8.290 nan 0.000 0.536 58 V N 3.513 123.514 119.914 0.146 0.000 2.555 58 V HA 0.383 4.504 4.120 0.001 0.000 0.286 58 V C -0.739 175.484 176.094 0.214 0.000 1.044 58 V CA -0.964 61.467 62.300 0.218 0.000 1.026 58 V CB 1.058 33.025 31.823 0.239 0.000 0.981 58 V HN 0.299 nan 8.190 nan 0.000 0.480 59 P HA 0.090 nan 4.420 nan 0.000 0.269 59 P C 0.619 177.946 177.300 0.045 0.000 1.215 59 P CA -0.131 63.023 63.100 0.089 0.000 0.780 59 P CB 0.654 32.350 31.700 -0.006 0.000 0.898 60 S N 1.661 117.346 115.700 -0.025 0.000 2.561 60 S HA -0.098 4.373 4.470 0.001 0.000 0.225 60 S C 1.490 176.023 174.600 -0.112 0.000 0.977 60 S CA 0.012 58.192 58.200 -0.034 0.000 0.926 60 S CB -0.651 62.529 63.200 -0.032 0.000 0.769 60 S HN 0.611 nan 8.310 nan 0.000 0.533 61 R N -0.045 120.313 120.500 -0.238 0.000 2.280 61 R HA 0.146 4.487 4.340 0.001 0.000 0.207 61 R C -0.612 175.437 176.300 -0.418 0.000 1.043 61 R CA 0.252 56.148 56.100 -0.340 0.000 1.006 61 R CB -0.462 29.596 30.300 -0.403 0.000 0.885 61 R HN 0.346 nan 8.270 nan 0.000 0.467 62 F N 1.865 121.724 119.950 -0.152 0.000 2.404 62 F HA 0.366 4.893 4.527 0.001 0.000 0.345 62 F C 0.527 176.170 175.800 -0.262 0.000 1.110 62 F CA -0.679 57.158 58.000 -0.272 0.000 1.130 62 F CB 1.667 40.632 39.000 -0.059 0.000 1.129 62 F HN 0.100 nan 8.300 nan 0.000 0.500 63 S N 1.022 116.576 115.700 -0.244 0.000 2.607 63 S HA 0.970 5.441 4.470 0.001 0.000 0.273 63 S C -0.719 173.731 174.600 -0.250 0.000 1.148 63 S CA -0.740 57.362 58.200 -0.164 0.000 0.833 63 S CB 1.895 65.014 63.200 -0.135 0.000 1.130 63 S HN 0.968 nan 8.310 nan 0.000 0.470 64 G N -0.020 108.753 108.800 -0.044 0.000 2.659 64 G HA2 0.744 4.704 3.960 0.001 0.000 0.296 64 G HA3 0.744 4.704 3.960 0.001 0.000 0.296 64 G C -0.818 174.159 174.900 0.128 0.000 1.369 64 G CA -0.248 44.889 45.100 0.062 0.000 0.937 64 G HN 1.626 nan 8.290 nan 0.000 0.485 65 S N -0.832 114.979 115.700 0.185 0.000 2.705 65 S HA 0.976 5.447 4.470 0.001 0.000 0.280 65 S C 0.063 174.792 174.600 0.215 0.000 1.174 65 S CA 0.180 58.474 58.200 0.158 0.000 0.823 65 S CB 1.596 64.829 63.200 0.055 0.000 1.162 65 S HN 2.729 nan 8.310 nan 0.000 0.487 66 G N -0.398 108.447 108.800 0.075 0.000 2.479 66 G HA2 0.425 4.386 3.960 0.001 0.000 0.686 66 G HA3 0.425 4.386 3.960 0.001 0.000 0.686 66 G C -0.567 174.240 174.900 -0.155 0.000 1.295 66 G CA -0.092 44.924 45.100 -0.140 0.000 0.922 66 G HN 1.997 nan 8.290 nan 0.000 0.582 67 S N -0.645 114.759 115.700 -0.494 0.000 2.602 67 S HA 0.727 5.197 4.470 0.001 0.000 0.301 67 S C 0.728 175.142 174.600 -0.311 0.000 1.091 67 S CA 1.393 59.463 58.200 -0.217 0.000 0.895 67 S CB 0.695 63.847 63.200 -0.080 0.000 1.090 67 S HN 3.054 nan 8.310 nan 0.000 0.449 68 G N 3.325 112.087 108.800 -0.063 0.000 3.597 68 G HA2 -0.247 3.714 3.960 0.001 0.000 0.256 68 G HA3 -0.247 3.714 3.960 0.001 0.000 0.256 68 G C 0.898 175.847 174.900 0.082 0.000 1.792 68 G CA 0.989 46.083 45.100 -0.010 0.000 1.219 68 G HN 1.954 nan 8.290 nan 0.000 0.577 69 T N -1.700 112.815 114.554 -0.066 0.000 2.959 69 T HA 0.482 4.833 4.350 0.001 0.000 0.254 69 T C 0.224 174.914 174.700 -0.017 0.000 1.003 69 T CA 1.159 63.298 62.100 0.064 0.000 0.950 69 T CB 0.826 69.718 68.868 0.040 0.000 1.090 69 T HN 0.438 nan 8.240 nan 0.000 0.503 70 E N 1.162 121.121 120.200 -0.401 0.000 2.155 70 E HA 0.580 4.931 4.350 0.001 0.000 0.264 70 E C -1.554 174.696 176.600 -0.582 0.000 0.886 70 E CA -0.522 55.712 56.400 -0.277 0.000 0.752 70 E CB 1.539 31.139 29.700 -0.165 0.000 1.133 70 E HN 0.413 nan 8.360 nan 0.000 0.414 71 F N 0.180 120.221 119.950 0.152 0.000 2.579 71 F HA 0.529 5.057 4.527 0.001 0.000 0.324 71 F C 0.633 176.653 175.800 0.365 0.000 1.058 71 F CA -0.737 57.421 58.000 0.264 0.000 0.944 71 F CB 2.248 41.422 39.000 0.290 0.000 1.245 71 F HN -0.009 nan 8.300 nan 0.000 0.477 72 T N 1.848 116.715 114.554 0.522 0.000 2.912 72 T HA 0.504 4.855 4.350 0.001 0.000 0.299 72 T C -2.000 172.745 174.700 0.075 0.000 1.052 72 T CA -0.514 61.745 62.100 0.264 0.000 0.996 72 T CB 1.268 70.192 68.868 0.094 0.000 1.070 72 T HN 0.415 nan 8.240 nan 0.000 0.465 73 F N 2.354 122.010 119.950 -0.491 0.000 2.529 73 F HA 0.663 5.191 4.527 0.001 0.000 0.320 73 F C -0.601 174.917 175.800 -0.470 0.000 1.118 73 F CA -0.304 57.185 58.000 -0.850 0.000 0.915 73 F CB 1.805 39.681 39.000 -1.874 0.000 1.161 73 F HN 0.429 nan 8.300 nan 0.000 0.445 74 T N 7.278 121.231 114.554 -1.000 0.000 2.848 74 T HA 0.552 4.903 4.350 0.001 0.000 0.285 74 T C -0.476 173.787 174.700 -0.727 0.000 0.995 74 T CA -0.461 61.253 62.100 -0.643 0.000 0.970 74 T CB 1.317 69.970 68.868 -0.358 0.000 0.976 74 T HN 0.412 nan 8.240 nan 0.000 0.441 75 I N 2.944 123.232 120.570 -0.471 0.000 2.312 75 I HA 0.206 4.377 4.170 0.001 0.000 0.290 75 I C 1.571 177.531 176.117 -0.262 0.000 1.008 75 I CA -0.518 60.578 61.300 -0.339 0.000 1.226 75 I CB 1.729 39.606 38.000 -0.205 0.000 1.371 75 I HN 0.786 nan 8.210 nan 0.000 0.468 76 S N 3.079 118.622 115.700 -0.261 0.000 2.436 76 S HA -0.017 4.454 4.470 0.001 0.000 0.228 76 S C 0.820 175.328 174.600 -0.153 0.000 1.014 76 S CA 0.253 58.339 58.200 -0.190 0.000 0.950 76 S CB 0.163 63.258 63.200 -0.176 0.000 0.784 76 S HN 0.606 nan 8.310 nan 0.000 0.504 77 S N 0.463 116.061 115.700 -0.169 0.000 2.446 77 S HA 0.423 4.894 4.470 0.001 0.000 0.230 77 S C -0.992 173.531 174.600 -0.129 0.000 1.051 77 S CA -0.818 57.306 58.200 -0.127 0.000 1.113 77 S CB 0.351 63.484 63.200 -0.112 0.000 1.184 77 S HN 0.442 nan 8.310 nan 0.000 0.435 78 L N 4.668 125.835 121.223 -0.093 0.000 2.525 78 L HA 0.395 4.736 4.340 0.001 0.000 0.278 78 L C -0.100 176.747 176.870 -0.038 0.000 1.218 78 L CA 1.297 56.102 54.840 -0.059 0.000 0.878 78 L CB 0.479 42.523 42.059 -0.024 0.000 1.127 78 L HN 0.633 nan 8.230 nan 0.000 0.492 79 Q N 5.131 124.923 119.800 -0.014 0.000 2.433 79 Q HA 0.404 4.745 4.340 0.001 0.000 0.279 79 Q C -1.994 174.030 176.000 0.041 0.000 1.105 79 Q CA -1.875 53.929 55.803 0.002 0.000 0.815 79 Q CB 1.068 29.800 28.738 -0.011 0.000 1.403 79 Q HN 0.355 nan 8.270 nan 0.000 0.435 80 P HA -0.204 nan 4.420 nan 0.000 0.216 80 P C 0.906 178.250 177.300 0.073 0.000 1.150 80 P CA 1.464 64.594 63.100 0.049 0.000 0.843 80 P CB 0.310 32.032 31.700 0.036 0.000 0.787 81 E N -0.723 119.525 120.200 0.080 0.000 2.511 81 E HA -0.124 4.227 4.350 0.001 0.000 0.196 81 E C 0.302 176.999 176.600 0.161 0.000 1.066 81 E CA 0.834 57.295 56.400 0.102 0.000 0.871 81 E CB -0.730 29.027 29.700 0.094 0.000 0.863 81 E HN 0.280 nan 8.360 nan 0.000 0.520 82 D N 1.132 121.651 120.400 0.198 0.000 2.340 82 D HA 0.060 4.701 4.640 0.001 0.000 0.220 82 D C 0.618 177.109 176.300 0.319 0.000 1.039 82 D CA -0.069 54.135 54.000 0.340 0.000 0.866 82 D CB 0.084 41.095 40.800 0.352 0.000 0.913 82 D HN 0.204 nan 8.370 nan 0.000 0.523 83 L N 1.199 122.534 121.223 0.186 0.000 2.597 83 L HA 0.239 4.580 4.340 0.001 0.000 0.271 83 L C -0.136 176.785 176.870 0.084 0.000 1.157 83 L CA 0.147 55.072 54.840 0.141 0.000 0.928 83 L CB -0.189 41.924 42.059 0.090 0.000 1.216 83 L HN -0.035 nan 8.230 nan 0.000 0.481 84 A N 2.971 125.819 122.820 0.047 0.000 2.515 84 A HA 0.578 4.899 4.320 0.001 0.000 0.292 84 A C -0.650 176.812 177.584 -0.203 0.000 1.065 84 A CA -0.646 51.300 52.037 -0.152 0.000 0.641 84 A CB 1.044 19.819 19.000 -0.376 0.000 1.306 84 A HN 0.424 nan 8.150 nan 0.000 0.441 85 T N 1.009 115.412 114.554 -0.251 0.000 2.882 85 T HA 0.588 4.939 4.350 0.001 0.000 0.287 85 T C -1.254 173.140 174.700 -0.509 0.000 0.992 85 T CA 0.529 62.477 62.100 -0.253 0.000 1.076 85 T CB 0.164 68.939 68.868 -0.155 0.000 0.961 85 T HN 0.338 nan 8.240 nan 0.000 0.490 86 Y N 2.247 122.396 120.300 -0.252 0.000 2.328 86 Y HA 0.366 4.917 4.550 0.001 0.000 0.336 86 Y C 0.830 176.514 175.900 -0.361 0.000 0.960 86 Y CA -0.900 57.027 58.100 -0.289 0.000 1.134 86 Y CB 1.055 39.321 38.460 -0.324 0.000 1.166 86 Y HN 0.609 nan 8.280 nan 0.000 0.464 87 H N 2.024 120.860 119.070 -0.390 0.000 2.569 87 H HA 0.492 5.048 4.556 0.001 0.000 0.357 87 H C -0.501 174.568 175.328 -0.432 0.000 1.153 87 H CA -0.924 54.842 56.048 -0.470 0.000 1.193 87 H CB 1.838 31.035 29.762 -0.942 0.000 1.602 87 H HN 0.839 nan 8.280 nan 0.000 0.523 88 c N 1.997 120.411 118.600 -0.309 0.000 2.358 88 c HA 0.677 5.248 4.570 0.001 0.000 0.354 88 c C -0.002 173.997 174.090 -0.151 0.000 1.183 88 c CA -0.703 55.273 56.329 -0.589 0.000 2.150 88 c CB 0.895 42.754 42.510 -1.085 0.000 2.361 88 c HN 0.806 nan 8.230 nan 0.000 0.535 89 Q N 1.475 121.201 119.800 -0.123 0.000 2.263 89 Q HA 0.493 4.834 4.340 0.001 0.000 0.262 89 Q C -0.930 175.085 176.000 0.025 0.000 0.984 89 Q CA -0.016 55.838 55.803 0.084 0.000 0.813 89 Q CB 1.563 30.397 28.738 0.160 0.000 1.299 89 Q HN 0.912 nan 8.270 nan 0.000 0.428 90 Q N 2.112 121.932 119.800 0.034 0.000 2.230 90 Q HA 0.495 4.836 4.340 0.001 0.000 0.248 90 Q C -0.856 175.193 176.000 0.082 0.000 0.915 90 Q CA -0.334 55.449 55.803 -0.035 0.000 0.900 90 Q CB 0.870 29.570 28.738 -0.063 0.000 1.229 90 Q HN 0.752 nan 8.270 nan 0.000 0.439 91 Y N -1.083 119.148 120.300 -0.115 0.000 2.768 91 Y HA 0.394 4.945 4.550 0.002 0.000 0.249 91 Y C 0.218 176.010 175.900 -0.180 0.000 1.146 91 Y CA -0.953 56.911 58.100 -0.394 0.000 1.171 91 Y CB -0.173 37.893 38.460 -0.657 0.000 1.249 91 Y HN 0.771 nan 8.280 nan 0.000 0.567 92 D N 1.550 121.849 120.400 -0.170 0.000 2.144 92 D HA -0.129 4.512 4.640 0.001 0.000 0.199 92 D C 0.420 176.749 176.300 0.048 0.000 0.984 92 D CA 1.576 55.536 54.000 -0.068 0.000 0.834 92 D CB 0.305 41.158 40.800 0.088 0.000 0.955 92 D HN 0.451 nan 8.370 nan 0.000 0.465 93 N N -0.838 117.978 118.700 0.194 0.000 2.555 93 N HA 0.091 4.832 4.740 0.001 0.000 0.265 93 N C -1.532 174.068 175.510 0.151 0.000 1.135 93 N CA -0.545 52.602 53.050 0.161 0.000 0.925 93 N CB 0.705 39.240 38.487 0.081 0.000 1.662 93 N HN -0.032 nan 8.380 nan 0.000 0.489 94 L N 2.439 123.638 121.223 -0.041 0.000 2.395 94 L HA 0.457 4.798 4.340 0.001 0.000 0.269 94 L C -1.562 175.234 176.870 -0.123 0.000 1.133 94 L CA -1.402 53.277 54.840 -0.268 0.000 0.812 94 L CB 0.705 42.565 42.059 -0.333 0.000 1.125 94 L HN 0.464 nan 8.230 nan 0.000 0.452 95 P HA 0.040 nan 4.420 nan 0.000 0.274 95 P C -1.317 175.959 177.300 -0.040 0.000 1.231 95 P CA -0.358 62.631 63.100 -0.185 0.000 0.790 95 P CB 0.383 32.034 31.700 -0.081 0.000 0.951 96 Y N 0.785 121.119 120.300 0.057 0.000 2.573 96 Y HA 0.121 4.671 4.550 0.001 0.000 0.346 96 Y C 1.558 177.545 175.900 0.146 0.000 1.198 96 Y CA -0.398 57.755 58.100 0.089 0.000 1.627 96 Y CB -1.436 37.077 38.460 0.088 0.000 1.457 96 Y HN 0.257 nan 8.280 nan 0.000 0.483 97 T N 0.611 115.316 114.554 0.252 0.000 2.849 97 T HA 0.675 5.026 4.350 0.001 0.000 0.284 97 T C -0.400 174.457 174.700 0.261 0.000 1.004 97 T CA -0.561 61.645 62.100 0.177 0.000 1.021 97 T CB 1.072 69.959 68.868 0.031 0.000 1.013 97 T HN 0.335 nan 8.240 nan 0.000 0.527 98 F N -2.009 117.967 119.950 0.043 0.000 2.664 98 F HA 0.820 5.348 4.527 0.001 0.000 0.317 98 F C 0.033 175.854 175.800 0.034 0.000 1.108 98 F CA -1.676 56.344 58.000 0.034 0.000 0.957 98 F CB 0.749 39.798 39.000 0.083 0.000 1.365 98 F HN 0.880 nan 8.300 nan 0.000 0.475 99 G N -0.034 108.860 108.800 0.157 0.000 2.507 99 G HA2 0.358 4.319 3.960 0.001 0.000 0.271 99 G HA3 0.358 4.319 3.960 0.001 0.000 0.271 99 G C -0.297 174.743 174.900 0.235 0.000 1.189 99 G CA -0.708 44.435 45.100 0.071 0.000 0.859 99 G HN 0.832 nan 8.290 nan 0.000 0.542 100 Q N -0.224 119.637 119.800 0.101 0.000 2.515 100 Q HA 0.242 4.583 4.340 0.001 0.000 0.212 100 Q C 1.176 177.213 176.000 0.061 0.000 0.970 100 Q CA 0.639 56.529 55.803 0.145 0.000 0.941 100 Q CB 0.114 28.880 28.738 0.047 0.000 0.998 100 Q HN 1.010 nan 8.270 nan 0.000 0.518 101 G N 0.182 108.905 108.800 -0.128 0.000 2.712 101 G HA2 -0.161 3.800 3.960 0.001 0.000 0.686 101 G HA3 -0.161 3.800 3.960 0.001 0.000 0.686 101 G C -0.642 174.142 174.900 -0.193 0.000 1.181 101 G CA -0.864 43.910 45.100 -0.543 0.000 0.762 101 G HN 0.011 nan 8.290 nan 0.000 0.641 102 T N 1.917 116.393 114.554 -0.130 0.000 2.770 102 T HA 0.467 4.818 4.350 0.001 0.000 0.297 102 T C 0.508 175.219 174.700 0.018 0.000 0.997 102 T CA -0.407 61.694 62.100 0.001 0.000 0.949 102 T CB 1.219 70.136 68.868 0.083 0.000 0.941 102 T HN 0.694 nan 8.240 nan 0.000 0.457 103 K N 4.398 124.804 120.400 0.009 0.000 2.310 103 K HA 0.356 4.677 4.320 0.001 0.000 0.290 103 K C -0.580 176.070 176.600 0.084 0.000 1.077 103 K CA -0.467 55.838 56.287 0.031 0.000 0.922 103 K CB 0.275 32.785 32.500 0.016 0.000 1.057 103 K HN 0.516 nan 8.250 nan 0.000 0.479 104 L N 4.246 125.556 121.223 0.145 0.000 2.262 104 L HA 0.313 4.653 4.340 0.001 0.000 0.288 104 L C -0.800 176.146 176.870 0.126 0.000 1.035 104 L CA -0.463 54.480 54.840 0.171 0.000 0.820 104 L CB 0.969 43.220 42.059 0.321 0.000 1.204 104 L HN 0.683 nan 8.230 nan 0.000 0.424 105 E N 3.949 124.201 120.200 0.086 0.000 2.202 105 E HA 0.550 4.901 4.350 0.001 0.000 0.272 105 E C -1.153 175.482 176.600 0.058 0.000 0.951 105 E CA -0.374 56.065 56.400 0.065 0.000 0.813 105 E CB 1.945 31.673 29.700 0.047 0.000 1.151 105 E HN 0.463 nan 8.360 nan 0.000 0.398 106 I N 3.556 124.157 120.570 0.052 0.000 2.378 106 I HA 0.466 4.637 4.170 0.001 0.000 0.291 106 I C 0.076 176.212 176.117 0.031 0.000 0.992 106 I CA -0.225 61.100 61.300 0.042 0.000 1.154 106 I CB 0.857 38.884 38.000 0.045 0.000 1.315 106 I HN 0.395 nan 8.210 nan 0.000 0.448 107 K N 0.000 120.414 120.400 0.024 0.000 2.780 107 K HA 0.000 4.321 4.320 0.001 0.000 0.191 107 K CA 0.000 56.298 56.287 0.018 0.000 0.838 107 K CB 0.000 32.511 32.500 0.018 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543