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 1swl_1_C DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYEX XXXXXXSRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQFLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKV 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 2.518 3.960 -2.403 0.000 0.244 16 G C 0.000 174.775 174.900 -0.208 0.000 0.946 16 G CA 0.000 45.056 45.100 -0.074 0.000 0.502 17 I N 1.124 121.470 120.570 -0.373 0.000 2.867 17 I HA 0.072 2.800 4.170 -2.403 0.000 0.265 17 I C 1.189 177.305 176.117 -0.001 0.000 1.162 17 I CA 0.661 61.804 61.300 -0.262 0.000 1.471 17 I CB -0.017 37.642 38.000 -0.567 0.000 1.123 17 I HN -0.047 nan 8.210 nan 0.000 0.440 18 T N 2.112 116.590 114.554 -0.127 0.000 2.908 18 T HA 0.390 3.299 4.350 -2.403 0.000 0.301 18 T C 0.367 175.002 174.700 -0.108 0.000 1.019 18 T CA 0.922 62.959 62.100 -0.106 0.000 1.152 18 T CB 0.606 69.403 68.868 -0.118 0.000 0.966 18 T HN 0.681 nan 8.240 nan 0.000 0.540 19 G N 2.627 111.346 108.800 -0.134 0.000 2.302 19 G HA2 0.215 2.733 3.960 -2.403 0.000 0.264 19 G HA3 0.215 2.733 3.960 -2.403 0.000 0.264 19 G C -0.924 173.771 174.900 -0.340 0.000 1.335 19 G CA -0.878 44.068 45.100 -0.256 0.000 0.982 19 G HN 0.700 nan 8.290 nan 0.000 0.473 20 T N 0.694 114.941 114.554 -0.511 0.000 2.771 20 T HA 0.621 3.530 4.350 -2.403 0.000 0.281 20 T C -1.210 172.937 174.700 -0.921 0.000 0.982 20 T CA 0.154 61.889 62.100 -0.608 0.000 0.978 20 T CB 0.985 69.573 68.868 -0.467 0.000 0.930 20 T HN 0.475 nan 8.240 nan 0.000 0.447 21 W N 1.999 122.693 121.300 -1.010 0.000 2.844 21 W HA 0.636 3.853 4.660 -2.404 0.000 0.340 21 W C -1.208 174.859 176.519 -0.754 0.000 1.093 21 W CA -0.943 55.905 57.345 -0.828 0.000 1.212 21 W CB 1.208 30.048 29.460 -1.033 0.000 1.422 21 W HN 0.567 nan 8.180 nan 0.000 0.515 22 Y N 2.519 122.978 120.300 0.266 0.000 2.409 22 Y HA 0.328 3.436 4.550 -2.404 0.000 0.343 22 Y C 0.493 176.576 175.900 0.306 0.000 0.973 22 Y CA -1.268 56.979 58.100 0.244 0.000 1.064 22 Y CB 1.230 39.749 38.460 0.097 0.000 1.207 22 Y HN 0.421 nan 8.280 nan 0.000 0.452 23 N N 0.892 119.785 118.700 0.322 0.000 2.538 23 N HA 0.092 3.390 4.740 -2.403 0.000 0.292 23 N C 0.399 175.964 175.510 0.090 0.000 1.262 23 N CA -0.788 52.268 53.050 0.009 0.000 0.976 23 N CB 0.482 38.779 38.487 -0.316 0.000 1.161 23 N HN 0.643 nan 8.380 nan 0.000 0.598 24 Q N -0.463 119.361 119.800 0.040 0.000 2.415 24 Q HA 0.111 3.009 4.340 -2.403 0.000 0.206 24 Q C 0.150 176.184 176.000 0.057 0.000 0.946 24 Q CA 0.712 56.548 55.803 0.056 0.000 0.951 24 Q CB -0.455 28.311 28.738 0.047 0.000 1.026 24 Q HN 0.668 nan 8.270 nan 0.000 0.510 25 L N -0.159 121.106 121.223 0.069 0.000 3.110 25 L HA 0.438 3.337 4.340 -2.403 0.000 0.266 25 L C 0.871 177.796 176.870 0.091 0.000 1.257 25 L CA 0.208 55.090 54.840 0.071 0.000 1.038 25 L CB 0.615 42.714 42.059 0.066 0.000 1.395 25 L HN 0.330 nan 8.230 nan 0.000 0.566 26 G N -1.027 107.838 108.800 0.108 0.000 2.195 26 G HA2 -0.271 2.247 3.960 -2.403 0.000 0.246 26 G HA3 -0.271 2.247 3.960 -2.403 0.000 0.246 26 G C 0.377 175.369 174.900 0.153 0.000 0.984 26 G CA 0.216 45.387 45.100 0.117 0.000 0.633 26 G HN 0.320 nan 8.290 nan 0.000 0.525 27 S N 0.370 116.177 115.700 0.179 0.000 2.601 27 S HA 0.665 3.693 4.470 -2.403 0.000 0.271 27 S C 0.188 174.866 174.600 0.130 0.000 1.305 27 S CA 0.432 58.729 58.200 0.161 0.000 1.022 27 S CB 1.653 65.007 63.200 0.258 0.000 0.940 27 S HN 0.433 nan 8.310 nan 0.000 0.525 28 T N 3.103 117.628 114.554 -0.049 0.000 2.881 28 T HA 0.612 3.520 4.350 -2.403 0.000 0.290 28 T C -1.052 173.489 174.700 -0.264 0.000 1.000 28 T CA -0.507 61.507 62.100 -0.144 0.000 0.978 28 T CB 0.447 69.267 68.868 -0.079 0.000 0.997 28 T HN 0.483 nan 8.240 nan 0.000 0.443 29 F N 1.705 121.386 119.950 -0.448 0.000 2.565 29 F HA 0.892 3.984 4.527 -2.392 0.000 0.313 29 F C -1.740 173.864 175.800 -0.327 0.000 1.091 29 F CA -1.737 55.991 58.000 -0.453 0.000 0.915 29 F CB 0.694 39.342 39.000 -0.587 0.000 1.208 29 F HN 0.241 nan 8.300 nan 0.000 0.453 30 I N 4.671 125.160 120.570 -0.134 0.000 2.355 30 I HA 0.607 3.335 4.170 -2.403 0.000 0.288 30 I C -0.641 175.425 176.117 -0.086 0.000 0.999 30 I CA -0.921 60.279 61.300 -0.167 0.000 1.163 30 I CB 1.449 39.373 38.000 -0.127 0.000 1.316 30 I HN 0.692 nan 8.210 nan 0.000 0.454 31 V N 5.316 125.163 119.914 -0.111 0.000 2.823 31 V HA 0.652 3.330 4.120 -2.403 0.000 0.312 31 V C -0.505 175.523 176.094 -0.109 0.000 1.072 31 V CA -0.059 62.182 62.300 -0.099 0.000 0.937 31 V CB 2.531 34.282 31.823 -0.120 0.000 1.013 31 V HN 0.781 nan 8.190 nan 0.000 0.430 32 T N 5.938 120.432 114.554 -0.100 0.000 2.770 32 T HA 0.653 3.562 4.350 -2.403 0.000 0.283 32 T C -0.134 174.501 174.700 -0.108 0.000 0.988 32 T CA 0.105 62.149 62.100 -0.093 0.000 0.957 32 T CB 1.233 70.065 68.868 -0.060 0.000 0.930 32 T HN 1.097 nan 8.240 nan 0.000 0.443 33 A N 3.275 125.997 122.820 -0.163 0.000 2.316 33 A HA 0.674 3.552 4.320 -2.403 0.000 0.311 33 A C 0.902 178.471 177.584 -0.024 0.000 1.339 33 A CA -0.629 51.262 52.037 -0.244 0.000 0.960 33 A CB -0.114 18.528 19.000 -0.597 0.000 1.152 33 A HN 0.905 nan 8.150 nan 0.000 0.547 34 G N 0.644 109.521 108.800 0.129 0.000 2.539 34 G HA2 0.457 2.976 3.960 -2.403 0.000 0.258 34 G HA3 0.457 2.975 3.960 -2.403 0.000 0.258 34 G C 1.021 176.034 174.900 0.189 0.000 1.202 34 G CA 0.087 45.265 45.100 0.131 0.000 0.851 34 G HN 1.233 nan 8.290 nan 0.000 0.556 35 A N 0.591 123.472 122.820 0.101 0.000 2.172 35 A HA 0.004 2.883 4.320 -2.403 0.000 0.216 35 A C 1.682 179.289 177.584 0.038 0.000 1.154 35 A CA 1.713 53.798 52.037 0.080 0.000 0.701 35 A CB -0.108 18.918 19.000 0.044 0.000 0.789 35 A HN 0.629 nan 8.150 nan 0.000 0.465 36 D N -2.139 118.281 120.400 0.034 0.000 2.325 36 D HA 0.281 3.479 4.640 -2.403 0.000 0.225 36 D C 1.079 177.349 176.300 -0.050 0.000 1.096 36 D CA 0.604 54.599 54.000 -0.008 0.000 0.844 36 D CB -0.624 40.178 40.800 0.004 0.000 0.925 36 D HN 0.636 nan 8.370 nan 0.000 0.513 37 G N -0.425 108.330 108.800 -0.074 0.000 2.159 37 G HA2 -0.163 2.356 3.960 -2.403 0.000 0.256 37 G HA3 -0.163 2.356 3.960 -2.403 0.000 0.256 37 G C 0.459 175.382 174.900 0.038 0.000 0.977 37 G CA 0.081 44.992 45.100 -0.315 0.000 0.652 37 G HN 0.827 nan 8.290 nan 0.000 0.531 38 A N -0.253 122.665 122.820 0.162 0.000 2.354 38 A HA 0.771 3.649 4.320 -2.403 0.000 0.269 38 A C -0.243 177.460 177.584 0.198 0.000 1.109 38 A CA -0.107 52.023 52.037 0.154 0.000 0.800 38 A CB 0.904 19.953 19.000 0.081 0.000 1.045 38 A HN 0.866 nan 8.150 nan 0.000 0.489 39 L N 2.447 123.746 121.223 0.127 0.000 2.319 39 L HA 0.585 3.483 4.340 -2.403 0.000 0.281 39 L C 0.400 177.265 176.870 -0.008 0.000 1.005 39 L CA 0.327 55.185 54.840 0.030 0.000 0.828 39 L CB 1.516 43.594 42.059 0.031 0.000 1.227 39 L HN 0.897 nan 8.230 nan 0.000 0.415 40 T N 0.249 114.779 114.554 -0.039 0.000 2.893 40 T HA 1.007 3.915 4.350 -2.403 0.000 0.291 40 T C -0.062 174.600 174.700 -0.063 0.000 1.028 40 T CA -0.252 61.825 62.100 -0.039 0.000 0.995 40 T CB 2.399 71.256 68.868 -0.019 0.000 1.051 40 T HN 0.886 nan 8.240 nan 0.000 0.470 41 G N 0.259 109.027 108.800 -0.054 0.000 2.404 41 G HA2 0.476 2.994 3.960 -2.403 0.000 0.253 41 G HA3 0.476 2.994 3.960 -2.403 0.000 0.253 41 G C -1.360 173.526 174.900 -0.023 0.000 1.253 41 G CA -0.482 44.590 45.100 -0.048 0.000 0.917 41 G HN 0.886 nan 8.290 nan 0.000 0.480 42 T N -0.076 114.476 114.554 -0.003 0.000 2.921 42 T HA 0.560 3.468 4.350 -2.403 0.000 0.297 42 T C -1.977 172.783 174.700 0.100 0.000 1.013 42 T CA -0.180 61.949 62.100 0.048 0.000 0.990 42 T CB 1.446 70.329 68.868 0.025 0.000 1.023 42 T HN 0.578 nan 8.240 nan 0.000 0.447 43 Y N 2.863 123.194 120.300 0.052 0.000 2.356 43 Y HA 0.529 3.674 4.550 -2.342 0.000 0.334 43 Y C 0.421 176.481 175.900 0.267 0.000 0.958 43 Y CA -0.720 57.455 58.100 0.125 0.000 1.196 43 Y CB 0.732 39.225 38.460 0.055 0.000 1.137 43 Y HN 0.624 nan 8.280 nan 0.000 0.485 53 R N 0.577 121.035 120.500 -0.070 0.000 2.265 53 R HA 0.712 3.611 4.340 -2.403 0.000 0.328 53 R C -1.946 174.187 176.300 -0.279 0.000 0.969 53 R CA -0.315 55.765 56.100 -0.033 0.000 0.832 53 R CB 0.770 31.063 30.300 -0.011 0.000 1.139 53 R HN 0.593 nan 8.270 nan 0.000 0.457 54 Y N 1.101 121.509 120.300 0.181 0.000 2.570 54 Y HA 0.326 3.520 4.550 -2.260 0.000 0.345 54 Y C 0.003 175.914 175.900 0.019 0.000 1.014 54 Y CA -0.972 57.176 58.100 0.080 0.000 1.063 54 Y CB 1.699 40.152 38.460 -0.012 0.000 1.272 54 Y HN 0.127 nan 8.280 nan 0.000 0.477 55 V N 4.034 124.022 119.914 0.124 0.000 2.530 55 V HA 0.246 2.925 4.120 -2.403 0.000 0.282 55 V C -0.288 175.808 176.094 0.004 0.000 1.048 55 V CA -0.291 62.036 62.300 0.045 0.000 0.997 55 V CB 0.727 32.562 31.823 0.020 0.000 0.987 55 V HN 0.570 nan 8.190 nan 0.000 0.477 56 L N 4.232 125.450 121.223 -0.008 0.000 2.333 56 L HA 1.008 3.906 4.340 -2.403 0.000 0.269 56 L C -0.427 176.431 176.870 -0.021 0.000 1.010 56 L CA 0.176 54.996 54.840 -0.033 0.000 0.818 56 L CB 2.516 44.507 42.059 -0.113 0.000 1.306 56 L HN 0.594 nan 8.230 nan 0.000 0.430 57 T N 1.650 116.220 114.554 0.028 0.000 3.097 57 T HA 0.812 3.720 4.350 -2.403 0.000 0.332 57 T C -0.610 174.155 174.700 0.108 0.000 1.269 57 T CA 0.156 62.281 62.100 0.042 0.000 1.076 57 T CB 1.067 69.951 68.868 0.027 0.000 1.209 57 T HN 1.359 nan 8.240 nan 0.000 0.474 58 G N 3.005 111.872 108.800 0.113 0.000 2.494 58 G HA2 0.693 3.211 3.960 -2.403 0.000 0.308 58 G HA3 0.693 3.211 3.960 -2.403 0.000 0.308 58 G C -2.047 172.940 174.900 0.145 0.000 1.263 58 G CA -0.793 44.401 45.100 0.157 0.000 0.840 58 G HN 0.724 nan 8.290 nan 0.000 0.479 59 R N -0.962 119.642 120.500 0.172 0.000 2.740 59 R HA 0.588 3.487 4.340 -2.403 0.000 0.273 59 R C -1.683 174.761 176.300 0.240 0.000 0.998 59 R CA -0.667 55.533 56.100 0.168 0.000 0.900 59 R CB 1.836 32.183 30.300 0.078 0.000 1.223 59 R HN 0.901 nan 8.270 nan 0.000 0.466 60 Y N -2.008 118.318 120.300 0.045 0.000 2.588 60 Y HA 0.434 3.542 4.550 -2.404 0.000 0.343 60 Y C -0.798 175.124 175.900 0.037 0.000 1.065 60 Y CA -1.617 56.511 58.100 0.047 0.000 1.038 60 Y CB 1.181 39.658 38.460 0.029 0.000 1.297 60 Y HN 0.446 nan 8.280 nan 0.000 0.467 61 D N 1.578 121.957 120.400 -0.034 0.000 2.346 61 D HA 0.103 3.301 4.640 -2.403 0.000 0.260 61 D C 0.749 176.914 176.300 -0.224 0.000 1.252 61 D CA 0.592 54.520 54.000 -0.119 0.000 0.895 61 D CB 0.987 41.803 40.800 0.027 0.000 1.097 61 D HN 0.696 nan 8.370 nan 0.000 0.489 62 S N 2.354 117.805 115.700 -0.415 0.000 2.603 62 S HA 0.229 3.257 4.470 -2.403 0.000 0.220 62 S C 0.776 175.341 174.600 -0.059 0.000 0.967 62 S CA -0.066 57.944 58.200 -0.316 0.000 0.920 62 S CB 0.323 63.303 63.200 -0.366 0.000 0.773 62 S HN 0.466 nan 8.310 nan 0.000 0.529 63 A N 2.490 125.291 122.820 -0.032 0.000 3.370 63 A HA 0.570 3.448 4.320 -2.403 0.000 0.295 63 A C -2.689 174.914 177.584 0.032 0.000 1.030 63 A CA -1.180 50.863 52.037 0.011 0.000 0.883 63 A CB 0.396 19.393 19.000 -0.004 0.000 1.191 63 A HN 0.378 nan 8.150 nan 0.000 0.507 64 P HA 0.472 nan 4.420 nan 0.000 0.274 64 P C 0.361 177.700 177.300 0.064 0.000 1.237 64 P CA 0.002 63.148 63.100 0.077 0.000 0.793 64 P CB 1.021 32.795 31.700 0.124 0.000 0.977 65 A N 1.250 124.105 122.820 0.058 0.000 2.346 65 A HA 0.389 3.267 4.320 -2.403 0.000 0.252 65 A C 0.984 178.600 177.584 0.055 0.000 1.089 65 A CA 0.329 52.395 52.037 0.048 0.000 0.797 65 A CB -0.509 18.515 19.000 0.040 0.000 1.047 65 A HN 0.655 nan 8.150 nan 0.000 0.494 66 T N -2.157 112.424 114.554 0.046 0.000 3.331 66 T HA 0.274 3.182 4.350 -2.403 0.000 0.282 66 T C -0.266 174.456 174.700 0.037 0.000 1.010 66 T CA 0.314 62.442 62.100 0.046 0.000 0.928 66 T CB -0.308 68.586 68.868 0.043 0.000 1.154 66 T HN 0.636 nan 8.240 nan 0.000 0.516 67 D N 0.159 120.580 120.400 0.035 0.000 2.388 67 D HA 0.342 3.540 4.640 -2.403 0.000 0.221 67 D C 1.584 177.901 176.300 0.027 0.000 1.133 67 D CA 0.026 54.043 54.000 0.028 0.000 0.831 67 D CB -0.306 40.509 40.800 0.025 0.000 0.962 67 D HN 0.524 nan 8.370 nan 0.000 0.502 68 G N -0.512 108.306 108.800 0.030 0.000 2.195 68 G HA2 -0.252 2.266 3.960 -2.403 0.000 0.224 68 G HA3 -0.252 2.266 3.960 -2.403 0.000 0.224 68 G C 0.392 175.307 174.900 0.026 0.000 0.990 68 G CA 0.059 45.173 45.100 0.025 0.000 0.639 68 G HN 0.388 nan 8.290 nan 0.000 0.514 69 S N 0.797 116.517 115.700 0.034 0.000 2.576 69 S HA 0.568 3.597 4.470 -2.403 0.000 0.276 69 S C 1.089 175.720 174.600 0.050 0.000 1.339 69 S CA 0.200 58.423 58.200 0.039 0.000 1.039 69 S CB 1.363 64.590 63.200 0.044 0.000 0.902 69 S HN 1.183 nan 8.310 nan 0.000 0.516 70 G N 0.867 109.698 108.800 0.051 0.000 2.588 70 G HA2 0.429 2.947 3.960 -2.403 0.000 0.281 70 G HA3 0.429 2.947 3.960 -2.403 0.000 0.281 70 G C -0.699 174.276 174.900 0.125 0.000 1.236 70 G CA -0.523 44.618 45.100 0.069 0.000 0.969 70 G HN 0.577 nan 8.290 nan 0.000 0.504 71 T N 0.941 115.615 114.554 0.200 0.000 2.753 71 T HA 0.549 3.457 4.350 -2.403 0.000 0.297 71 T C 0.628 175.461 174.700 0.221 0.000 0.981 71 T CA -0.022 62.222 62.100 0.240 0.000 0.956 71 T CB 0.906 69.990 68.868 0.359 0.000 0.936 71 T HN 0.808 nan 8.240 nan 0.000 0.463 72 A N 4.399 127.319 122.820 0.166 0.000 2.483 72 A HA 0.720 3.599 4.320 -2.403 0.000 0.238 72 A C 0.158 177.854 177.584 0.187 0.000 1.070 72 A CA -0.344 51.782 52.037 0.149 0.000 0.770 72 A CB -0.062 18.999 19.000 0.102 0.000 1.008 72 A HN 1.002 nan 8.150 nan 0.000 0.497 73 L N -1.071 120.265 121.223 0.188 0.000 2.940 73 L HA 0.948 3.846 4.340 -2.403 0.000 0.270 73 L C -0.432 176.560 176.870 0.204 0.000 1.030 73 L CA -0.476 54.503 54.840 0.231 0.000 0.928 73 L CB 1.540 43.768 42.059 0.281 0.000 1.506 73 L HN 1.282 nan 8.230 nan 0.000 0.405 74 G N -0.168 108.777 108.800 0.242 0.000 2.703 74 G HA2 0.633 3.152 3.960 -2.403 0.000 0.294 74 G HA3 0.633 3.152 3.960 -2.403 0.000 0.294 74 G C -2.487 172.596 174.900 0.304 0.000 1.451 74 G CA -0.171 45.028 45.100 0.166 0.000 0.869 74 G HN 1.331 nan 8.290 nan 0.000 0.516 75 W N -0.272 121.056 121.300 0.048 0.000 3.074 75 W HA 0.818 4.021 4.660 -2.428 0.000 0.332 75 W C -1.065 175.516 176.519 0.104 0.000 1.253 75 W CA -1.259 56.084 57.345 -0.004 0.000 1.180 75 W CB 1.139 30.493 29.460 -0.178 0.000 1.445 75 W HN 0.600 nan 8.180 nan 0.000 0.573 76 T N 1.745 116.448 114.554 0.248 0.000 2.893 76 T HA 0.649 3.557 4.350 -2.403 0.000 0.291 76 T C -1.512 173.250 174.700 0.103 0.000 1.028 76 T CA -0.666 61.510 62.100 0.127 0.000 0.995 76 T CB 1.928 70.812 68.868 0.027 0.000 1.051 76 T HN 0.445 nan 8.240 nan 0.000 0.470 77 V N 1.997 121.889 119.914 -0.036 0.000 2.525 77 V HA 0.716 3.394 4.120 -2.403 0.000 0.299 77 V C -0.121 175.577 176.094 -0.659 0.000 1.034 77 V CA -0.982 61.083 62.300 -0.393 0.000 0.863 77 V CB 1.569 32.948 31.823 -0.741 0.000 0.999 77 V HN 1.115 nan 8.190 nan 0.000 0.423 78 A N 4.094 126.625 122.820 -0.482 0.000 2.289 78 A HA 0.562 3.440 4.320 -2.403 0.000 0.298 78 A C -0.528 176.781 177.584 -0.458 0.000 1.208 78 A CA -0.352 51.453 52.037 -0.387 0.000 0.845 78 A CB 0.206 19.123 19.000 -0.137 0.000 1.125 78 A HN 0.943 nan 8.150 nan 0.000 0.517 79 W N 2.704 123.916 121.300 -0.148 0.000 1.694 79 W HA 0.337 4.883 4.660 -0.190 0.000 0.425 79 W C 0.740 177.259 176.519 -0.000 0.000 0.615 79 W CA -0.048 57.103 57.345 -0.323 0.000 2.237 79 W CB 0.220 29.458 29.460 -0.369 0.000 1.478 79 W HN 0.589 nan 8.180 nan 0.000 0.427 80 K N 2.619 123.211 120.400 0.320 0.000 2.443 80 K HA 0.248 3.126 4.320 -2.403 0.000 0.252 80 K C -0.520 176.261 176.600 0.302 0.000 0.933 80 K CA -0.467 55.995 56.287 0.293 0.000 0.792 80 K CB 1.040 33.609 32.500 0.116 0.000 1.185 80 K HN 0.200 nan 8.250 nan 0.000 0.425 81 N N 1.383 120.192 118.700 0.182 0.000 3.439 81 N HA 0.161 3.460 4.740 -2.403 0.000 0.343 81 N C 0.061 175.500 175.510 -0.118 0.000 1.597 81 N CA -0.676 52.365 53.050 -0.016 0.000 0.733 81 N CB -0.036 38.350 38.487 -0.169 0.000 1.973 81 N HN 0.565 nan 8.380 nan 0.000 0.646 82 N N -1.691 116.811 118.700 -0.330 0.000 2.381 82 N HA -0.065 3.233 4.740 -2.403 0.000 0.182 82 N C 0.200 175.354 175.510 -0.592 0.000 1.025 82 N CA 1.010 53.736 53.050 -0.539 0.000 0.888 82 N CB -0.158 37.830 38.487 -0.831 0.000 0.965 82 N HN 0.385 nan 8.380 nan 0.000 0.438 83 Y N -0.269 120.023 120.300 -0.014 0.000 2.524 83 Y HA 0.300 3.403 4.550 -2.411 0.000 0.270 83 Y C 0.993 176.907 175.900 0.023 0.000 1.094 83 Y CA -0.103 57.996 58.100 -0.001 0.000 1.276 83 Y CB 0.474 38.923 38.460 -0.018 0.000 1.130 83 Y HN -0.088 nan 8.280 nan 0.000 0.536 84 R N 0.371 120.963 120.500 0.152 0.000 2.712 84 R HA 0.337 3.236 4.340 -2.403 0.000 0.272 84 R C -2.276 174.103 176.300 0.132 0.000 1.032 84 R CA -0.698 55.486 56.100 0.140 0.000 0.874 84 R CB 1.486 31.894 30.300 0.180 0.000 1.256 84 R HN 0.041 nan 8.270 nan 0.000 0.468 85 N N 0.549 119.271 118.700 0.035 0.000 2.542 85 N HA 0.401 3.700 4.740 -2.403 0.000 0.288 85 N C -1.079 174.279 175.510 -0.254 0.000 1.115 85 N CA 0.121 53.118 53.050 -0.089 0.000 0.924 85 N CB 2.290 40.647 38.487 -0.217 0.000 1.526 85 N HN 0.681 nan 8.380 nan 0.000 0.515 86 A N 2.212 124.959 122.820 -0.122 0.000 2.387 86 A HA 0.205 3.083 4.320 -2.403 0.000 0.234 86 A C -0.062 177.504 177.584 -0.031 0.000 1.253 86 A CA -0.006 51.977 52.037 -0.090 0.000 0.894 86 A CB -0.494 18.490 19.000 -0.026 0.000 0.963 86 A HN 0.784 nan 8.150 nan 0.000 0.508 87 H N 0.640 119.759 119.070 0.082 0.000 2.604 87 H HA -0.156 2.962 4.556 -2.397 0.000 0.321 87 H C 0.098 175.456 175.328 0.050 0.000 1.132 87 H CA 0.958 57.038 56.048 0.054 0.000 1.129 87 H CB -2.107 27.673 29.762 0.029 0.000 1.526 87 H HN 0.816 nan 8.280 nan 0.000 0.415 88 S N -1.822 113.978 115.700 0.167 0.000 2.615 88 S HA 0.915 3.943 4.470 -2.403 0.000 0.269 88 S C -0.792 173.932 174.600 0.206 0.000 1.161 88 S CA -0.496 57.800 58.200 0.160 0.000 0.817 88 S CB 2.990 66.271 63.200 0.135 0.000 1.131 88 S HN 0.986 nan 8.310 nan 0.000 0.467 89 A N 0.599 123.506 122.820 0.144 0.000 2.547 89 A HA 0.813 3.692 4.320 -2.403 0.000 0.297 89 A C -0.720 176.857 177.584 -0.011 0.000 1.056 89 A CA -0.680 51.359 52.037 0.002 0.000 0.688 89 A CB 1.665 20.626 19.000 -0.065 0.000 1.282 89 A HN 0.837 nan 8.150 nan 0.000 0.400 90 T N 2.131 116.620 114.554 -0.109 0.000 2.807 90 T HA 0.705 3.614 4.350 -2.403 0.000 0.279 90 T C -0.045 174.420 174.700 -0.393 0.000 0.993 90 T CA -0.012 61.890 62.100 -0.331 0.000 0.970 90 T CB 1.321 69.804 68.868 -0.641 0.000 0.950 90 T HN 1.053 nan 8.240 nan 0.000 0.441 91 T N 0.522 114.834 114.554 -0.402 0.000 2.807 91 T HA 0.617 3.525 4.350 -2.403 0.000 0.279 91 T C -0.931 173.514 174.700 -0.424 0.000 0.993 91 T CA -0.876 61.057 62.100 -0.278 0.000 0.970 91 T CB 1.092 69.871 68.868 -0.149 0.000 0.950 91 T HN 0.541 nan 8.240 nan 0.000 0.441 92 W N 1.773 122.734 121.300 -0.566 0.000 2.529 92 W HA 0.577 3.750 4.660 -2.478 0.000 0.321 92 W C 0.009 176.209 176.519 -0.532 0.000 1.047 92 W CA -0.907 56.045 57.345 -0.655 0.000 1.216 92 W CB 2.205 30.797 29.460 -1.447 0.000 1.357 92 W HN 0.709 nan 8.180 nan 0.000 0.489 93 S N 2.110 117.765 115.700 -0.076 0.000 2.605 93 S HA 0.840 3.869 4.470 -2.403 0.000 0.308 93 S C -0.167 174.459 174.600 0.044 0.000 1.113 93 S CA -0.081 58.106 58.200 -0.022 0.000 1.049 93 S CB 1.064 64.255 63.200 -0.015 0.000 1.001 93 S HN 0.735 nan 8.310 nan 0.000 0.480 94 G N 2.952 111.804 108.800 0.086 0.000 2.664 94 G HA2 0.595 3.113 3.960 -2.403 0.000 0.303 94 G HA3 0.595 3.113 3.960 -2.403 0.000 0.303 94 G C -2.049 172.941 174.900 0.149 0.000 1.243 94 G CA -0.742 44.437 45.100 0.131 0.000 0.826 94 G HN 0.801 nan 8.290 nan 0.000 0.498 95 Q N -1.219 118.679 119.800 0.163 0.000 2.416 95 Q HA 0.586 3.484 4.340 -2.403 0.000 0.281 95 Q C -1.901 174.212 176.000 0.188 0.000 1.067 95 Q CA -1.043 54.862 55.803 0.169 0.000 0.809 95 Q CB 2.787 31.600 28.738 0.125 0.000 1.418 95 Q HN 0.636 nan 8.270 nan 0.000 0.411 96 Y N 1.304 121.649 120.300 0.075 0.000 2.327 96 Y HA 0.509 3.616 4.550 -2.405 0.000 0.336 96 Y C -1.362 174.593 175.900 0.091 0.000 1.035 96 Y CA -0.517 57.613 58.100 0.051 0.000 1.165 96 Y CB 1.205 39.678 38.460 0.021 0.000 1.181 96 Y HN 0.476 nan 8.280 nan 0.000 0.494 97 V N 7.303 126.876 119.914 -0.568 0.000 2.407 97 V HA 0.568 3.246 4.120 -2.403 0.000 0.291 97 V C 0.556 176.205 176.094 -0.741 0.000 1.018 97 V CA -0.434 61.573 62.300 -0.488 0.000 0.842 97 V CB 0.946 32.670 31.823 -0.166 0.000 0.996 97 V HN 1.053 nan 8.190 nan 0.000 0.426 98 G N 2.341 110.773 108.800 -0.613 0.000 2.543 98 G HA2 0.813 3.332 3.960 -2.403 0.000 0.290 98 G HA3 0.813 3.332 3.960 -2.403 0.000 0.290 98 G C 0.204 175.053 174.900 -0.084 0.000 1.310 98 G CA 0.117 45.042 45.100 -0.292 0.000 1.025 98 G HN 1.483 nan 8.290 nan 0.000 0.502 99 G N -2.102 106.703 108.800 0.008 0.000 2.293 99 G HA2 0.451 2.969 3.960 -2.403 0.000 0.282 99 G HA3 0.451 2.969 3.960 -2.403 0.000 0.282 99 G C 0.928 175.844 174.900 0.026 0.000 1.299 99 G CA 0.539 45.648 45.100 0.015 0.000 1.018 99 G HN 1.578 nan 8.290 nan 0.000 0.478 100 A N -1.000 121.832 122.820 0.020 0.000 1.883 100 A HA 0.217 3.095 4.320 -2.403 0.000 0.217 100 A C 1.191 178.788 177.584 0.021 0.000 1.186 100 A CA 2.388 54.436 52.037 0.017 0.000 0.624 100 A CB -0.186 18.822 19.000 0.014 0.000 0.822 100 A HN 0.515 nan 8.150 nan 0.000 0.444 101 E N 0.242 120.459 120.200 0.029 0.000 2.751 101 E HA 0.500 3.408 4.350 -2.403 0.000 0.219 101 E C -0.532 176.110 176.600 0.069 0.000 1.060 101 E CA -0.199 56.227 56.400 0.045 0.000 0.893 101 E CB 0.694 30.422 29.700 0.046 0.000 1.300 101 E HN 0.469 nan 8.360 nan 0.000 0.433 102 A N 3.095 125.966 122.820 0.086 0.000 2.555 102 A HA 0.247 3.125 4.320 -2.403 0.000 0.233 102 A C 0.318 178.082 177.584 0.301 0.000 1.060 102 A CA 0.528 52.655 52.037 0.150 0.000 0.759 102 A CB 0.442 19.588 19.000 0.243 0.000 0.995 102 A HN 0.555 nan 8.150 nan 0.000 0.506 103 R N 0.205 120.891 120.500 0.309 0.000 2.710 103 R HA 0.533 3.431 4.340 -2.403 0.000 0.270 103 R C -1.644 174.810 176.300 0.257 0.000 1.021 103 R CA -0.687 55.649 56.100 0.394 0.000 0.889 103 R CB 1.830 32.268 30.300 0.230 0.000 1.243 103 R HN 0.679 nan 8.270 nan 0.000 0.464 104 I N 2.256 122.963 120.570 0.229 0.000 2.382 104 I HA 0.306 3.034 4.170 -2.403 0.000 0.286 104 I C -0.699 175.621 176.117 0.338 0.000 1.002 104 I CA -0.819 60.580 61.300 0.166 0.000 1.135 104 I CB 1.602 39.556 38.000 -0.075 0.000 1.288 104 I HN 0.300 nan 8.210 nan 0.000 0.448 105 N N 5.273 124.128 118.700 0.259 0.000 2.425 105 N HA 0.445 3.743 4.740 -2.403 0.000 0.268 105 N C -0.415 175.258 175.510 0.270 0.000 0.991 105 N CA -0.252 52.950 53.050 0.254 0.000 0.931 105 N CB 2.145 40.728 38.487 0.160 0.000 1.130 105 N HN 0.637 nan 8.380 nan 0.000 0.493 106 T N -1.085 113.671 114.554 0.336 0.000 2.906 106 T HA 0.471 3.379 4.350 -2.403 0.000 0.295 106 T C -0.636 174.240 174.700 0.294 0.000 1.075 106 T CA -0.902 61.394 62.100 0.327 0.000 1.005 106 T CB 2.181 71.338 68.868 0.481 0.000 1.136 106 T HN 0.281 nan 8.240 nan 0.000 0.498 107 Q N 0.970 120.879 119.800 0.182 0.000 2.345 107 Q HA 0.683 3.581 4.340 -2.403 0.000 0.268 107 Q C -1.275 174.740 176.000 0.024 0.000 1.054 107 Q CA -0.953 54.898 55.803 0.080 0.000 0.835 107 Q CB 2.399 31.132 28.738 -0.008 0.000 1.339 107 Q HN 0.787 nan 8.270 nan 0.000 0.447 108 F N -0.804 119.044 119.950 -0.170 0.000 2.593 108 F HA 0.747 3.885 4.527 -2.316 0.000 0.320 108 F C -1.614 173.995 175.800 -0.318 0.000 1.060 108 F CA -1.349 56.399 58.000 -0.420 0.000 0.940 108 F CB 1.068 39.587 39.000 -0.801 0.000 1.268 108 F HN 0.290 nan 8.300 nan 0.000 0.475 109 L N 3.694 124.843 121.223 -0.124 0.000 2.349 109 L HA 0.516 3.414 4.340 -2.403 0.000 0.278 109 L C -1.317 175.512 176.870 -0.067 0.000 0.996 109 L CA -0.995 53.782 54.840 -0.104 0.000 0.825 109 L CB 1.868 43.858 42.059 -0.115 0.000 1.243 109 L HN 0.692 nan 8.230 nan 0.000 0.412 110 L N 3.298 124.524 121.223 0.004 0.000 2.295 110 L HA 0.540 3.439 4.340 -2.403 0.000 0.281 110 L C -0.314 176.535 176.870 -0.034 0.000 1.018 110 L CA 0.320 55.145 54.840 -0.025 0.000 0.841 110 L CB 1.460 43.514 42.059 -0.008 0.000 1.218 110 L HN 0.452 nan 8.230 nan 0.000 0.424 111 T N 3.352 117.886 114.554 -0.033 0.000 2.795 111 T HA 0.540 3.448 4.350 -2.403 0.000 0.282 111 T C -0.096 174.598 174.700 -0.009 0.000 0.980 111 T CA -0.311 61.770 62.100 -0.032 0.000 1.012 111 T CB 1.050 69.897 68.868 -0.034 0.000 0.936 111 T HN 0.659 nan 8.240 nan 0.000 0.457 112 S N 1.482 117.167 115.700 -0.025 0.000 2.509 112 S HA 0.638 3.666 4.470 -2.403 0.000 0.297 112 S C 0.625 175.218 174.600 -0.011 0.000 1.118 112 S CA -0.854 57.341 58.200 -0.008 0.000 1.074 112 S CB 1.430 64.611 63.200 -0.033 0.000 1.038 112 S HN 0.890 nan 8.310 nan 0.000 0.498 113 G N 2.169 110.980 108.800 0.017 0.000 2.358 113 G HA2 0.457 2.975 3.960 -2.403 0.000 0.273 113 G HA3 0.457 2.975 3.960 -2.403 0.000 0.273 113 G C 0.085 174.966 174.900 -0.031 0.000 1.215 113 G CA -0.238 44.858 45.100 -0.007 0.000 0.910 113 G HN 0.671 nan 8.290 nan 0.000 0.467 114 T N -0.615 113.912 114.554 -0.045 0.000 2.916 114 T HA 0.738 3.647 4.350 -2.403 0.000 0.292 114 T C 0.570 175.245 174.700 -0.041 0.000 1.064 114 T CA -0.247 61.821 62.100 -0.054 0.000 1.011 114 T CB 1.602 70.421 68.868 -0.081 0.000 1.152 114 T HN 0.697 nan 8.240 nan 0.000 0.510 115 T N -0.246 114.288 114.554 -0.033 0.000 2.788 115 T HA 0.338 3.246 4.350 -2.403 0.000 0.287 115 T C 0.919 175.617 174.700 -0.002 0.000 1.007 115 T CA -0.631 61.459 62.100 -0.016 0.000 1.005 115 T CB 0.458 69.321 68.868 -0.008 0.000 1.012 115 T HN 0.629 nan 8.240 nan 0.000 0.530 116 E N 0.162 120.369 120.200 0.011 0.000 2.418 116 E HA 0.021 2.929 4.350 -2.403 0.000 0.197 116 E C 2.192 178.829 176.600 0.061 0.000 1.026 116 E CA 0.725 57.142 56.400 0.028 0.000 0.862 116 E CB -0.475 29.240 29.700 0.024 0.000 0.799 116 E HN 0.790 nan 8.360 nan 0.000 0.518 117 A N 1.312 124.169 122.820 0.063 0.000 1.968 117 A HA -0.099 2.779 4.320 -2.403 0.000 0.217 117 A C 1.611 179.299 177.584 0.174 0.000 1.169 117 A CA 0.890 52.992 52.037 0.109 0.000 0.638 117 A CB -0.036 19.013 19.000 0.082 0.000 0.812 117 A HN 0.091 nan 8.150 nan 0.000 0.446 118 N N -0.197 118.540 118.700 0.062 0.000 2.235 118 N HA 0.238 3.537 4.740 -2.403 0.000 0.209 118 N C 1.308 176.696 175.510 -0.204 0.000 1.122 118 N CA 0.743 53.746 53.050 -0.078 0.000 0.845 118 N CB 0.266 38.686 38.487 -0.112 0.000 1.004 118 N HN 0.427 nan 8.380 nan 0.000 0.499 119 A N 1.222 124.027 122.820 -0.024 0.000 1.972 119 A HA -0.118 2.761 4.320 -2.403 0.000 0.219 119 A C 1.932 179.503 177.584 -0.023 0.000 1.169 119 A CA 0.754 52.777 52.037 -0.023 0.000 0.635 119 A CB -0.830 18.194 19.000 0.041 0.000 0.810 119 A HN 0.616 nan 8.150 nan 0.000 0.446 120 W N 1.268 122.560 121.300 -0.013 0.000 2.425 120 W HA -0.069 3.156 4.660 -2.392 0.000 0.277 120 W C 0.940 177.449 176.519 -0.016 0.000 1.231 120 W CA 1.219 58.555 57.345 -0.015 0.000 1.248 120 W CB -0.508 28.944 29.460 -0.014 0.000 1.117 120 W HN 0.477 nan 8.180 nan 0.000 0.568 121 K N 1.780 121.535 120.400 -1.076 0.000 2.675 121 K HA 0.223 3.101 4.320 -2.403 0.000 0.213 121 K C 1.245 177.562 176.600 -0.472 0.000 1.074 121 K CA 0.631 56.338 56.287 -0.968 0.000 1.172 121 K CB -0.117 31.459 32.500 -1.541 0.000 0.927 121 K HN -0.003 nan 8.250 nan 0.000 0.471 122 S N -0.392 115.136 115.700 -0.288 0.000 2.446 122 S HA -0.006 3.022 4.470 -2.403 0.000 0.225 122 S C 0.602 175.127 174.600 -0.124 0.000 1.016 122 S CA 0.174 58.270 58.200 -0.174 0.000 0.943 122 S CB -0.043 63.090 63.200 -0.111 0.000 0.786 122 S HN 0.220 nan 8.310 nan 0.000 0.508 123 T N 2.458 116.945 114.554 -0.112 0.000 2.809 123 T HA 0.618 3.526 4.350 -2.403 0.000 0.284 123 T C -0.735 173.915 174.700 -0.083 0.000 0.992 123 T CA -0.581 61.471 62.100 -0.081 0.000 0.957 123 T CB 1.358 70.188 68.868 -0.063 0.000 0.942 123 T HN 0.186 nan 8.240 nan 0.000 0.439 124 L N 2.970 124.149 121.223 -0.073 0.000 2.357 124 L HA 0.782 3.680 4.340 -2.403 0.000 0.273 124 L C -0.077 176.713 176.870 -0.133 0.000 1.080 124 L CA -0.922 53.872 54.840 -0.077 0.000 0.803 124 L CB 1.439 43.480 42.059 -0.030 0.000 1.174 124 L HN 0.301 nan 8.230 nan 0.000 0.443 125 V N 1.550 121.333 119.914 -0.218 0.000 2.680 125 V HA 0.978 3.656 4.120 -2.403 0.000 0.309 125 V C -0.088 175.630 176.094 -0.627 0.000 1.052 125 V CA 0.168 62.234 62.300 -0.389 0.000 0.908 125 V CB 1.687 33.366 31.823 -0.240 0.000 1.001 125 V HN 0.868 nan 8.190 nan 0.000 0.431 126 G N 4.103 112.181 108.800 -1.204 0.000 2.634 126 G HA2 0.714 3.232 3.960 -2.403 0.000 0.309 126 G HA3 0.714 3.232 3.960 -2.403 0.000 0.309 126 G C -1.552 172.808 174.900 -0.901 0.000 1.299 126 G CA -0.101 44.268 45.100 -1.219 0.000 0.798 126 G HN 1.409 nan 8.290 nan 0.000 0.490 127 H N -1.842 117.059 119.070 -0.283 0.000 3.008 127 H HA 0.844 3.964 4.556 -2.394 0.000 0.354 127 H C -1.956 173.575 175.328 0.338 0.000 1.252 127 H CA -0.920 55.181 56.048 0.089 0.000 1.117 127 H CB 2.867 32.646 29.762 0.028 0.000 1.857 127 H HN 0.507 nan 8.280 nan 0.000 0.547 128 D N 0.061 120.739 120.400 0.463 0.000 2.836 128 D HA 0.310 3.508 4.640 -2.403 0.000 0.215 128 D C -1.177 175.260 176.300 0.228 0.000 1.255 128 D CA -0.339 53.831 54.000 0.284 0.000 0.822 128 D CB 2.745 43.729 40.800 0.306 0.000 1.656 128 D HN 0.696 nan 8.370 nan 0.000 0.511 129 T N 2.332 116.922 114.554 0.060 0.000 2.823 129 T HA 0.617 3.525 4.350 -2.403 0.000 0.279 129 T C -0.496 174.185 174.700 -0.032 0.000 0.998 129 T CA -0.376 61.802 62.100 0.130 0.000 0.994 129 T CB 0.501 69.466 68.868 0.160 0.000 0.960 129 T HN 0.102 nan 8.240 nan 0.000 0.448 130 F N 1.217 121.362 119.950 0.325 0.000 2.495 130 F HA 0.620 3.691 4.527 -2.427 0.000 0.327 130 F C 0.849 176.939 175.800 0.484 0.000 1.103 130 F CA -0.729 57.500 58.000 0.383 0.000 0.949 130 F CB 2.178 41.398 39.000 0.365 0.000 1.142 130 F HN 0.404 nan 8.300 nan 0.000 0.457 131 T N 1.275 116.218 114.554 0.648 0.000 2.930 131 T HA 0.296 3.204 4.350 -2.403 0.000 0.290 131 T C 0.571 175.456 174.700 0.308 0.000 1.052 131 T CA -0.991 61.398 62.100 0.481 0.000 1.017 131 T CB 1.957 70.987 68.868 0.270 0.000 1.137 131 T HN 0.478 nan 8.240 nan 0.000 0.511 132 K N 0.709 121.081 120.400 -0.046 0.000 2.458 132 K HA 0.253 3.131 4.320 -2.403 0.000 0.194 132 K C 0.725 177.330 176.600 0.009 0.000 1.024 132 K CA -0.079 56.021 56.287 -0.312 0.000 1.108 132 K CB -0.062 32.110 32.500 -0.547 0.000 0.846 132 K HN 0.329 nan 8.250 nan 0.000 0.518 133 V N 0.000 119.963 119.914 0.082 0.000 2.409 133 V HA 0.000 2.678 4.120 -2.403 0.000 0.244 133 V CA 0.000 62.288 62.300 -0.019 0.000 1.235 133 V CB 0.000 31.761 31.823 -0.103 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556