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 3f1f_1_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.279 176.300 -0.034 0.000 0.893 2 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 2 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 3 V N 0.195 120.088 119.914 -0.035 0.000 1.878 3 V HA -0.421 3.699 4.120 0.000 0.000 0.079 3 V C 2.031 178.097 176.094 -0.047 0.000 0.474 3 V CA 2.358 64.638 62.300 -0.034 0.000 1.423 3 V CB -1.546 30.261 31.823 -0.027 0.000 1.673 3 V HN 0.901 nan 8.190 nan 0.000 0.860 4 K N 1.837 122.201 120.400 -0.060 0.000 2.281 4 K HA -0.102 4.218 4.320 0.000 0.000 0.203 4 K C 1.086 177.606 176.600 -0.133 0.000 1.046 4 K CA 1.773 58.020 56.287 -0.068 0.000 0.938 4 K CB -0.500 31.965 32.500 -0.058 0.000 0.737 4 K HN 0.839 nan 8.250 nan 0.000 0.458 5 M N 0.959 120.453 119.600 -0.178 0.000 2.219 5 M HA 0.146 4.626 4.480 0.000 0.000 0.307 5 M C 0.041 176.252 176.300 -0.148 0.000 1.116 5 M CA 0.346 55.454 55.300 -0.321 0.000 1.181 5 M CB -0.203 32.311 32.600 -0.144 0.000 1.410 5 M HN 0.300 nan 8.290 nan 0.000 0.454 6 H N -0.909 118.220 119.070 0.100 0.000 3.997 6 H HA 0.624 5.180 4.556 0.000 0.000 0.371 6 H C -0.318 175.035 175.328 0.042 0.000 1.530 6 H CA -0.793 55.327 56.048 0.121 0.000 1.082 6 H CB -0.714 29.143 29.762 0.159 0.000 1.466 6 H HN 0.450 nan 8.280 nan 0.000 0.793 7 V N 0.963 120.989 119.914 0.186 0.000 3.930 7 V HA 0.076 4.196 4.120 0.000 0.000 0.279 7 V C 0.431 176.534 176.094 0.015 0.000 1.009 7 V CA -0.210 62.111 62.300 0.035 0.000 1.018 7 V CB -0.543 31.248 31.823 -0.054 0.000 1.220 7 V HN 0.976 nan 8.190 nan 0.000 0.448 8 K N 1.014 121.395 120.400 -0.032 0.000 2.570 8 K HA -0.123 4.197 4.320 0.000 0.000 0.274 8 K C -0.079 176.519 176.600 -0.003 0.000 0.967 8 K CA 0.746 57.022 56.287 -0.017 0.000 0.963 8 K CB -0.433 32.043 32.500 -0.040 0.000 0.883 8 K HN 0.772 nan 8.250 nan 0.000 0.519 9 K N 0.015 120.422 120.400 0.011 0.000 2.617 9 K HA 0.430 4.750 4.320 0.000 0.000 0.298 9 K C 0.596 177.191 176.600 -0.008 0.000 0.984 9 K CA -0.631 55.666 56.287 0.017 0.000 1.299 9 K CB -0.219 32.296 32.500 0.025 0.000 1.608 9 K HN 0.580 nan 8.250 nan 0.000 0.730 10 G N 1.863 110.660 108.800 -0.005 0.000 2.508 10 G HA2 0.242 4.202 3.960 0.000 0.000 0.301 10 G HA3 0.242 4.202 3.960 0.000 0.000 0.301 10 G C -0.627 174.265 174.900 -0.013 0.000 0.965 10 G CA -0.054 45.038 45.100 -0.013 0.000 1.339 10 G HN 0.679 nan 8.290 nan 0.000 0.455 11 D N 0.148 120.536 120.400 -0.020 0.000 3.010 11 D HA 0.075 4.715 4.640 0.000 0.000 0.353 11 D C -0.579 175.709 176.300 -0.021 0.000 1.415 11 D CA -0.529 53.461 54.000 -0.016 0.000 0.864 11 D CB 0.072 40.866 40.800 -0.010 0.000 1.445 11 D HN 0.113 nan 8.370 nan 0.000 0.516 12 T N 0.223 114.767 114.554 -0.016 0.000 2.901 12 T HA 0.529 4.879 4.350 0.000 0.000 0.301 12 T C -0.037 174.652 174.700 -0.019 0.000 1.012 12 T CA -0.176 61.914 62.100 -0.016 0.000 1.135 12 T CB 0.892 69.754 68.868 -0.010 0.000 0.936 12 T HN 0.362 nan 8.240 nan 0.000 0.539 13 V N 3.159 123.060 119.914 -0.021 0.000 3.048 13 V HA 0.485 4.605 4.120 0.000 0.000 0.303 13 V C -0.851 175.232 176.094 -0.018 0.000 1.214 13 V CA -1.047 61.238 62.300 -0.025 0.000 0.984 13 V CB 2.479 34.278 31.823 -0.041 0.000 1.054 13 V HN 0.842 nan 8.190 nan 0.000 0.430 14 L N 4.428 125.643 121.223 -0.013 0.000 2.322 14 L HA 0.764 5.104 4.340 0.000 0.000 0.279 14 L C -0.825 176.044 176.870 -0.002 0.000 1.036 14 L CA -0.388 54.450 54.840 -0.003 0.000 0.807 14 L CB 1.857 43.917 42.059 0.001 0.000 1.226 14 L HN 0.468 nan 8.230 nan 0.000 0.433 15 V N 5.547 125.467 119.914 0.011 0.000 2.368 15 V HA 0.330 4.450 4.120 0.000 0.000 0.266 15 V C 0.961 177.074 176.094 0.031 0.000 1.045 15 V CA 0.163 62.477 62.300 0.022 0.000 0.899 15 V CB 0.849 32.699 31.823 0.045 0.000 1.006 15 V HN 0.931 nan 8.190 nan 0.000 0.470 16 A N 3.831 126.663 122.820 0.020 0.000 2.462 16 A HA 0.338 4.658 4.320 0.000 0.000 0.261 16 A C 1.466 179.062 177.584 0.021 0.000 1.323 16 A CA 0.399 52.447 52.037 0.018 0.000 0.913 16 A CB -0.193 18.812 19.000 0.008 0.000 1.028 16 A HN 0.836 nan 8.150 nan 0.000 0.511 17 S N -0.631 115.093 115.700 0.040 0.000 2.329 17 S HA 0.475 4.945 4.470 0.000 0.000 0.234 17 S C 1.358 175.984 174.600 0.044 0.000 1.288 17 S CA 0.411 58.638 58.200 0.046 0.000 0.988 17 S CB -0.420 62.831 63.200 0.084 0.000 0.924 17 S HN 0.535 nan 8.310 nan 0.000 0.479 18 G N 0.165 109.001 108.800 0.060 0.000 2.593 18 G HA2 0.191 4.151 3.960 0.000 0.000 0.212 18 G HA3 0.191 4.151 3.960 0.000 0.000 0.212 18 G C 0.737 175.642 174.900 0.008 0.000 1.934 18 G CA -0.391 44.728 45.100 0.032 0.000 0.861 18 G HN 0.630 nan 8.290 nan 0.000 0.629 19 K N 0.088 120.479 120.400 -0.015 0.000 2.643 19 K HA 0.048 4.368 4.320 0.000 0.000 0.193 19 K C -0.262 175.977 176.600 -0.600 0.000 1.027 19 K CA 0.509 56.637 56.287 -0.265 0.000 1.033 19 K CB -0.151 32.157 32.500 -0.319 0.000 0.827 19 K HN 0.516 nan 8.250 nan 0.000 0.500 20 Y N 0.222 120.521 120.300 -0.002 0.000 2.830 20 Y HA 0.059 4.609 4.550 0.000 0.000 0.248 20 Y C -0.332 175.565 175.900 -0.005 0.000 1.119 20 Y CA -1.070 57.029 58.100 -0.003 0.000 1.164 20 Y CB 0.152 38.610 38.460 -0.003 0.000 1.237 20 Y HN -0.098 nan 8.280 nan 0.000 0.598 21 K N -0.135 120.314 120.400 0.080 0.000 2.440 21 K HA 0.383 4.703 4.320 0.000 0.000 0.270 21 K C 1.372 177.998 176.600 0.045 0.000 0.980 21 K CA 0.903 57.221 56.287 0.052 0.000 0.953 21 K CB 0.425 32.937 32.500 0.020 0.000 0.925 21 K HN 0.359 nan 8.250 nan 0.000 0.497 22 G N 0.880 109.701 108.800 0.035 0.000 2.412 22 G HA2 -0.301 3.659 3.960 0.000 0.000 0.252 22 G HA3 -0.301 3.659 3.960 0.000 0.000 0.252 22 G C 0.300 175.221 174.900 0.035 0.000 1.038 22 G CA 0.310 45.426 45.100 0.027 0.000 0.628 22 G HN 0.639 nan 8.290 nan 0.000 0.531 23 R N 0.090 120.625 120.500 0.059 0.000 2.861 23 R HA 0.464 4.804 4.340 0.000 0.000 0.268 23 R C 0.277 176.600 176.300 0.037 0.000 1.027 23 R CA 0.531 56.670 56.100 0.065 0.000 1.163 23 R CB 0.483 30.857 30.300 0.124 0.000 1.060 23 R HN 0.449 nan 8.270 nan 0.000 0.483 24 V N -0.617 119.312 119.914 0.026 0.000 3.049 24 V HA 0.811 4.931 4.120 0.000 0.000 0.309 24 V C 0.298 176.392 176.094 -0.000 0.000 1.148 24 V CA -0.486 61.819 62.300 0.009 0.000 0.990 24 V CB 2.413 34.241 31.823 0.008 0.000 1.039 24 V HN 0.989 nan 8.190 nan 0.000 0.430 25 G N 1.665 110.459 108.800 -0.011 0.000 2.356 25 G HA2 0.483 4.443 3.960 0.000 0.000 0.294 25 G HA3 0.483 4.443 3.960 0.000 0.000 0.294 25 G C -1.945 172.941 174.900 -0.023 0.000 1.423 25 G CA -0.785 44.305 45.100 -0.018 0.000 0.806 25 G HN 0.712 nan 8.290 nan 0.000 0.527 26 K N -0.340 120.046 120.400 -0.024 0.000 2.098 26 K HA 0.615 4.935 4.320 0.000 0.000 0.261 26 K C 0.342 176.920 176.600 -0.035 0.000 0.987 26 K CA -0.652 55.620 56.287 -0.026 0.000 0.916 26 K CB 1.650 34.139 32.500 -0.020 0.000 1.039 26 K HN 0.885 nan 8.250 nan 0.000 0.455 27 V N 2.855 122.746 119.914 -0.039 0.000 2.432 27 V HA 0.236 4.356 4.120 0.000 0.000 0.271 27 V C 0.476 176.547 176.094 -0.039 0.000 1.046 27 V CA -0.156 62.115 62.300 -0.048 0.000 0.945 27 V CB 0.875 32.662 31.823 -0.060 0.000 0.992 27 V HN 0.965 nan 8.190 nan 0.000 0.471 28 K N 2.598 122.974 120.400 -0.040 0.000 2.367 28 K HA 0.438 4.758 4.320 0.000 0.000 0.194 28 K C 0.166 176.748 176.600 -0.030 0.000 1.027 28 K CA -0.014 56.254 56.287 -0.031 0.000 1.075 28 K CB 0.521 33.003 32.500 -0.030 0.000 0.845 28 K HN 0.646 nan 8.250 nan 0.000 0.529 29 E N 0.278 120.456 120.200 -0.037 0.000 2.388 29 E HA 0.319 4.669 4.350 0.000 0.000 0.280 29 E C -2.132 174.445 176.600 -0.040 0.000 1.019 29 E CA -0.722 55.659 56.400 -0.031 0.000 0.806 29 E CB 2.403 32.086 29.700 -0.029 0.000 1.246 29 E HN -0.034 nan 8.360 nan 0.000 0.443 30 V N 3.887 123.787 119.914 -0.023 0.000 2.482 30 V HA 0.419 4.539 4.120 0.000 0.000 0.295 30 V C -0.581 175.522 176.094 0.015 0.000 1.026 30 V CA -0.597 61.693 62.300 -0.017 0.000 0.856 30 V CB 1.437 33.270 31.823 0.018 0.000 1.001 30 V HN 0.593 nan 8.190 nan 0.000 0.424 31 L N 7.923 129.149 121.223 0.005 0.000 2.314 31 L HA 0.353 4.693 4.340 0.000 0.000 0.275 31 L C -1.183 175.723 176.870 0.061 0.000 1.068 31 L CA -1.386 53.466 54.840 0.020 0.000 0.894 31 L CB 1.558 43.615 42.059 -0.002 0.000 1.275 31 L HN 0.437 nan 8.230 nan 0.000 0.432 32 P HA -0.167 nan 4.420 nan 0.000 0.217 32 P C 1.064 178.414 177.300 0.084 0.000 1.151 32 P CA 1.099 64.261 63.100 0.103 0.000 0.828 32 P CB 0.300 31.995 31.700 -0.007 0.000 0.788 33 K N 0.045 120.470 120.400 0.042 0.000 2.442 33 K HA -0.103 4.217 4.320 0.000 0.000 0.199 33 K C 1.389 178.012 176.600 0.039 0.000 1.044 33 K CA 1.050 57.355 56.287 0.029 0.000 0.941 33 K CB -0.047 32.461 32.500 0.013 0.000 0.759 33 K HN 0.285 nan 8.250 nan 0.000 0.472 34 K N -1.443 118.992 120.400 0.058 0.000 2.517 34 K HA 0.037 4.357 4.320 0.000 0.000 0.210 34 K C -0.653 176.001 176.600 0.089 0.000 1.166 34 K CA -0.255 56.061 56.287 0.049 0.000 1.030 34 K CB 0.549 33.059 32.500 0.016 0.000 0.974 34 K HN 0.020 nan 8.250 nan 0.000 0.585 35 Y N 1.066 121.345 120.300 -0.036 0.000 3.168 35 Y HA -0.392 4.158 4.550 0.000 0.000 0.207 35 Y C -0.652 175.139 175.900 -0.183 0.000 1.280 35 Y CA 0.173 58.248 58.100 -0.041 0.000 1.235 35 Y CB -0.905 37.500 38.460 -0.091 0.000 1.370 35 Y HN 0.268 nan 8.280 nan 0.000 0.537 36 A N 0.298 123.004 122.820 -0.189 0.000 2.594 36 A HA 0.902 5.222 4.320 0.000 0.000 0.291 36 A C -0.782 176.697 177.584 -0.173 0.000 1.105 36 A CA -0.214 51.686 52.037 -0.228 0.000 0.694 36 A CB 1.690 20.610 19.000 -0.133 0.000 1.291 36 A HN 1.212 nan 8.150 nan 0.000 0.410 37 V N -1.058 118.758 119.914 -0.164 0.000 3.007 37 V HA 0.848 4.968 4.120 0.000 0.000 0.311 37 V C -0.698 175.336 176.094 -0.100 0.000 1.120 37 V CA -0.813 61.407 62.300 -0.134 0.000 0.980 37 V CB 1.565 33.282 31.823 -0.177 0.000 1.033 37 V HN 1.156 nan 8.190 nan 0.000 0.429 38 I N 2.166 122.687 120.570 -0.082 0.000 2.377 38 I HA 0.790 4.960 4.170 0.000 0.000 0.293 38 I C 0.223 176.292 176.117 -0.080 0.000 0.987 38 I CA -0.627 60.625 61.300 -0.080 0.000 1.185 38 I CB 1.474 39.434 38.000 -0.066 0.000 1.341 38 I HN 0.483 nan 8.210 nan 0.000 0.455 39 V N 3.670 123.529 119.914 -0.093 0.000 3.608 39 V HA 0.337 4.457 4.120 0.000 0.000 0.203 39 V C 0.897 176.943 176.094 -0.080 0.000 1.154 39 V CA 0.270 62.520 62.300 -0.084 0.000 1.386 39 V CB -0.253 31.516 31.823 -0.090 0.000 1.486 39 V HN 0.907 nan 8.190 nan 0.000 0.491 40 E N -0.747 119.392 120.200 -0.102 0.000 2.513 40 E HA 0.158 4.508 4.350 0.000 0.000 0.159 40 E C 0.945 177.463 176.600 -0.137 0.000 0.884 40 E CA 0.766 57.113 56.400 -0.088 0.000 1.351 40 E CB 0.335 30.006 29.700 -0.049 0.000 1.203 40 E HN 0.518 nan 8.360 nan 0.000 0.584 41 G N 1.245 109.897 108.800 -0.247 0.000 2.632 41 G HA2 0.093 4.053 3.960 0.000 0.000 0.220 41 G HA3 0.093 4.053 3.960 0.000 0.000 0.220 41 G C 0.605 174.918 174.900 -0.977 0.000 1.439 41 G CA 0.141 44.930 45.100 -0.519 0.000 0.934 41 G HN 0.012 nan 8.290 nan 0.000 0.536 42 V N 2.097 121.400 119.914 -1.017 0.000 2.557 42 V HA 0.181 4.301 4.120 0.000 0.000 0.301 42 V C -0.455 175.470 176.094 -0.281 0.000 1.026 42 V CA 0.287 62.141 62.300 -0.742 0.000 1.137 42 V CB 0.593 32.233 31.823 -0.305 0.000 0.917 42 V HN 0.381 nan 8.190 nan 0.000 0.484 43 N N 4.320 122.975 118.700 -0.075 0.000 2.500 43 N HA 0.542 5.282 4.740 0.000 0.000 0.291 43 N C -1.202 174.347 175.510 0.065 0.000 1.092 43 N CA -0.486 52.567 53.050 0.005 0.000 0.890 43 N CB 1.408 39.914 38.487 0.032 0.000 1.466 43 N HN 0.415 nan 8.380 nan 0.000 0.507 44 I N 1.187 121.782 120.570 0.041 0.000 2.693 44 I HA 0.459 4.629 4.170 0.000 0.000 0.303 44 I C 0.200 176.346 176.117 0.047 0.000 1.025 44 I CA -1.082 60.249 61.300 0.052 0.000 1.086 44 I CB 1.677 39.700 38.000 0.040 0.000 1.268 44 I HN 0.044 nan 8.210 nan 0.000 0.440 45 V N 4.277 124.229 119.914 0.063 0.000 2.405 45 V HA 0.136 4.256 4.120 0.000 0.000 0.264 45 V C 0.696 176.793 176.094 0.006 0.000 1.048 45 V CA -0.549 61.803 62.300 0.086 0.000 0.966 45 V CB 0.392 32.310 31.823 0.157 0.000 1.015 45 V HN 0.626 nan 8.190 nan 0.000 0.477 46 K N 5.005 125.372 120.400 -0.056 0.000 2.184 46 K HA 0.247 4.567 4.320 0.000 0.000 0.259 46 K C 1.087 177.412 176.600 -0.458 0.000 1.119 46 K CA -0.376 55.809 56.287 -0.171 0.000 0.991 46 K CB 0.211 32.636 32.500 -0.125 0.000 1.522 46 K HN 0.567 nan 8.250 nan 0.000 0.405 47 K N 1.485 121.517 120.400 -0.614 0.000 2.286 47 K HA -0.148 4.172 4.320 0.000 0.000 0.203 47 K C 0.713 176.691 176.600 -1.037 0.000 1.045 47 K CA 0.702 56.143 56.287 -1.411 0.000 0.935 47 K CB -0.283 31.902 32.500 -0.525 0.000 0.737 47 K HN 0.609 nan 8.250 nan 0.000 0.460 48 A N 1.290 123.810 122.820 -0.500 0.000 2.616 48 A HA -0.055 4.265 4.320 0.000 0.000 0.234 48 A C 1.568 179.009 177.584 -0.238 0.000 1.024 48 A CA 0.041 51.912 52.037 -0.278 0.000 0.758 48 A CB 0.096 18.991 19.000 -0.175 0.000 0.939 48 A HN 0.019 nan 8.150 nan 0.000 0.510 49 V N 2.642 122.484 119.914 -0.120 0.000 2.231 49 V HA -0.065 4.055 4.120 0.000 0.000 0.239 49 V C 1.213 177.290 176.094 -0.028 0.000 1.035 49 V CA 2.377 64.654 62.300 -0.039 0.000 0.989 49 V CB -0.943 30.876 31.823 -0.007 0.000 0.636 49 V HN 1.153 nan 8.190 nan 0.000 0.457 50 R N -1.435 119.051 120.500 -0.023 0.000 2.584 50 R HA 0.492 4.832 4.340 0.000 0.000 0.276 50 R C -0.126 176.160 176.300 -0.023 0.000 1.046 50 R CA 0.184 56.276 56.100 -0.013 0.000 0.906 50 R CB 1.320 31.632 30.300 0.020 0.000 1.215 50 R HN -0.030 nan 8.270 nan 0.000 0.449 51 V N 2.307 122.202 119.914 -0.033 0.000 2.237 51 V HA 0.038 4.158 4.120 0.000 0.000 0.245 51 V C 0.253 176.334 176.094 -0.022 0.000 1.046 51 V CA 2.198 64.477 62.300 -0.035 0.000 1.007 51 V CB -0.072 31.724 31.823 -0.045 0.000 0.638 51 V HN 0.864 nan 8.190 nan 0.000 0.445 52 S N -0.662 115.026 115.700 -0.019 0.000 2.475 52 S HA 0.526 4.996 4.470 0.000 0.000 0.298 52 S C -1.776 172.841 174.600 0.028 0.000 1.119 52 S CA -1.274 56.925 58.200 -0.001 0.000 1.085 52 S CB 1.144 64.338 63.200 -0.011 0.000 1.028 52 S HN 0.250 nan 8.310 nan 0.000 0.489 53 P HA -0.138 nan 4.420 nan 0.000 0.218 53 P C 0.324 177.670 177.300 0.077 0.000 1.146 53 P CA 1.106 64.232 63.100 0.044 0.000 0.820 53 P CB 0.143 31.861 31.700 0.031 0.000 0.778 54 K N -0.175 120.291 120.400 0.109 0.000 2.382 54 K HA 0.040 4.360 4.320 0.000 0.000 0.275 54 K C -0.760 176.061 176.600 0.367 0.000 1.009 54 K CA -0.217 56.189 56.287 0.198 0.000 0.970 54 K CB -0.131 32.513 32.500 0.240 0.000 0.934 54 K HN -0.059 nan 8.250 nan 0.000 0.479 55 Y N 0.137 120.439 120.300 0.002 0.000 2.594 55 Y HA -0.188 4.362 4.550 0.000 0.000 0.026 55 Y C -2.045 173.858 175.900 0.006 0.000 1.795 55 Y CA -0.374 57.729 58.100 0.004 0.000 1.356 55 Y CB -1.087 37.376 38.460 0.004 0.000 2.007 55 Y HN 0.686 nan 8.280 nan 0.000 0.267 56 P HA -0.118 nan 4.420 nan 0.000 0.210 56 P C 0.122 177.473 177.300 0.086 0.000 1.191 56 P CA 1.470 64.612 63.100 0.070 0.000 0.917 56 P CB 0.253 31.974 31.700 0.036 0.000 0.778 57 Q N -0.785 119.072 119.800 0.096 0.000 2.259 57 Q HA 0.461 4.801 4.340 0.000 0.000 0.246 57 Q C 0.863 176.923 176.000 0.100 0.000 0.920 57 Q CA 0.427 56.283 55.803 0.090 0.000 0.895 57 Q CB 1.131 29.917 28.738 0.080 0.000 1.220 57 Q HN 0.251 nan 8.270 nan 0.000 0.439 58 G N -0.169 108.671 108.800 0.068 0.000 3.873 58 G HA2 0.404 4.364 3.960 0.000 0.000 0.232 58 G HA3 0.404 4.364 3.960 0.000 0.000 0.232 58 G C 0.297 175.211 174.900 0.024 0.000 1.097 58 G CA 0.286 45.407 45.100 0.034 0.000 0.889 58 G HN 0.919 nan 8.290 nan 0.000 0.532 59 G N -0.620 108.214 108.800 0.056 0.000 2.788 59 G HA2 -0.071 3.889 3.960 0.000 0.000 0.686 59 G HA3 -0.071 3.889 3.960 0.000 0.000 0.686 59 G C -0.237 174.716 174.900 0.089 0.000 1.147 59 G CA -0.488 44.662 45.100 0.083 0.000 0.755 59 G HN 0.416 nan 8.290 nan 0.000 0.634 60 F N 1.926 121.880 119.950 0.006 0.000 2.693 60 F HA 0.335 4.862 4.527 0.000 0.000 0.303 60 F C 1.968 177.770 175.800 0.003 0.000 1.143 60 F CA -0.387 57.617 58.000 0.005 0.000 1.389 60 F CB -0.144 38.860 39.000 0.007 0.000 1.060 60 F HN 0.493 nan 8.300 nan 0.000 0.535 61 I N 1.506 122.142 120.570 0.110 0.000 3.163 61 I HA -0.253 3.917 4.170 0.000 0.000 0.332 61 I C 1.390 177.546 176.117 0.065 0.000 1.205 61 I CA 0.824 62.167 61.300 0.072 0.000 1.473 61 I CB 0.311 38.325 38.000 0.024 0.000 1.300 61 I HN 0.380 nan 8.210 nan 0.000 0.532 62 E N 6.261 126.503 120.200 0.070 0.000 2.489 62 E HA 0.002 4.352 4.350 0.000 0.000 0.193 62 E C 0.444 177.061 176.600 0.028 0.000 1.057 62 E CA -0.483 55.955 56.400 0.063 0.000 0.866 62 E CB 0.042 29.785 29.700 0.071 0.000 0.916 62 E HN 0.699 nan 8.360 nan 0.000 0.500 63 K N 1.962 122.369 120.400 0.013 0.000 2.570 63 K HA -0.151 4.169 4.320 0.000 0.000 0.274 63 K C -0.688 175.899 176.600 -0.021 0.000 0.967 63 K CA 0.560 56.843 56.287 -0.007 0.000 0.963 63 K CB 0.224 32.715 32.500 -0.014 0.000 0.883 63 K HN -0.116 nan 8.250 nan 0.000 0.519 64 E N 0.403 120.580 120.200 -0.039 0.000 2.344 64 E HA 0.233 4.583 4.350 0.000 0.000 0.270 64 E C -0.517 176.047 176.600 -0.061 0.000 1.021 64 E CA -0.056 56.304 56.400 -0.067 0.000 0.887 64 E CB 1.056 30.705 29.700 -0.084 0.000 0.997 64 E HN 0.619 nan 8.360 nan 0.000 0.429 65 A N 4.845 127.624 122.820 -0.068 0.000 2.320 65 A HA 0.401 4.721 4.320 0.000 0.000 0.287 65 A C -2.171 175.379 177.584 -0.056 0.000 1.181 65 A CA -1.778 50.231 52.037 -0.047 0.000 0.831 65 A CB 0.006 18.991 19.000 -0.025 0.000 1.102 65 A HN 0.410 nan 8.150 nan 0.000 0.513 66 P HA 0.008 nan 4.420 nan 0.000 0.257 66 P C -0.629 176.650 177.300 -0.035 0.000 1.153 66 P CA 0.386 63.460 63.100 -0.043 0.000 0.762 66 P CB 0.126 31.808 31.700 -0.030 0.000 0.743 67 L N 4.789 125.982 121.223 -0.050 0.000 2.289 67 L HA 0.282 4.622 4.340 0.000 0.000 0.285 67 L C 0.386 177.257 176.870 0.001 0.000 1.049 67 L CA -0.634 54.192 54.840 -0.023 0.000 0.804 67 L CB 0.227 42.252 42.059 -0.056 0.000 1.195 67 L HN 0.419 nan 8.230 nan 0.000 0.428 68 H N 4.059 123.105 119.070 -0.039 0.000 3.070 68 H HA 0.032 4.588 4.556 0.000 0.000 0.313 68 H C 0.817 176.086 175.328 -0.098 0.000 0.997 68 H CA 0.647 56.676 56.048 -0.031 0.000 1.438 68 H CB 1.189 30.965 29.762 0.022 0.000 1.455 68 H HN 0.826 nan 8.280 nan 0.000 0.575 69 A N 3.883 126.591 122.820 -0.187 0.000 2.186 69 A HA -0.134 4.186 4.320 0.000 0.000 0.219 69 A C 2.344 179.881 177.584 -0.078 0.000 1.159 69 A CA 1.480 53.316 52.037 -0.334 0.000 0.680 69 A CB -0.188 18.230 19.000 -0.971 0.000 0.787 69 A HN 0.632 nan 8.150 nan 0.000 0.467 70 S N -1.329 114.587 115.700 0.360 0.000 2.548 70 S HA 0.109 4.579 4.470 0.000 0.000 0.215 70 S C 1.229 175.865 174.600 0.059 0.000 0.976 70 S CA 0.185 58.505 58.200 0.201 0.000 0.908 70 S CB -0.166 63.174 63.200 0.233 0.000 0.781 70 S HN 0.579 nan 8.310 nan 0.000 0.519 71 K N 1.598 122.032 120.400 0.056 0.000 2.570 71 K HA 0.200 4.520 4.320 0.000 0.000 0.210 71 K C -0.676 175.925 176.600 0.002 0.000 1.048 71 K CA -0.105 56.189 56.287 0.013 0.000 1.167 71 K CB 0.876 33.384 32.500 0.013 0.000 0.892 71 K HN 0.293 nan 8.250 nan 0.000 0.480 72 V N -2.096 117.808 119.914 -0.017 0.000 2.668 72 V HA 0.522 4.642 4.120 0.000 0.000 0.304 72 V C -1.042 175.029 176.094 -0.039 0.000 1.071 72 V CA -1.191 61.087 62.300 -0.036 0.000 0.894 72 V CB 1.716 33.499 31.823 -0.067 0.000 1.008 72 V HN 0.094 nan 8.190 nan 0.000 0.425 73 R N 4.882 125.367 120.500 -0.025 0.000 2.562 73 R HA 0.633 4.973 4.340 0.000 0.000 0.298 73 R C -2.783 173.505 176.300 -0.020 0.000 0.961 73 R CA -1.933 54.155 56.100 -0.019 0.000 0.881 73 R CB 2.776 33.073 30.300 -0.006 0.000 1.159 73 R HN 0.567 nan 8.270 nan 0.000 0.450 74 P HA 0.113 nan 4.420 nan 0.000 0.271 74 P C -0.564 176.731 177.300 -0.008 0.000 1.244 74 P CA -0.039 63.051 63.100 -0.016 0.000 0.793 74 P CB 1.106 32.800 31.700 -0.011 0.000 0.984 75 I N -0.321 120.246 120.570 -0.006 0.000 2.787 75 I HA 0.381 4.551 4.170 0.000 0.000 0.294 75 I C -1.863 174.254 176.117 -0.000 0.000 1.365 75 I CA -0.563 60.736 61.300 -0.002 0.000 1.029 75 I CB 1.715 39.714 38.000 -0.002 0.000 1.313 75 I HN 0.476 nan 8.210 nan 0.000 0.431 76 C N 7.103 126.404 119.300 0.002 0.000 3.241 76 C HA 0.422 4.882 4.460 0.000 0.000 0.348 76 C C -2.319 172.673 174.990 0.004 0.000 1.180 76 C CA -0.279 58.740 59.018 0.003 0.000 1.273 76 C CB 1.819 29.561 27.740 0.004 0.000 1.620 76 C HN 0.791 nan 8.230 nan 0.000 0.510 77 P HA -0.146 nan 4.420 nan 0.000 0.015 77 P C 0.094 177.396 177.300 0.004 0.000 0.568 77 P CA 2.041 65.143 63.100 0.004 0.000 1.033 77 P CB -0.513 31.190 31.700 0.005 0.000 1.903 78 A N -2.001 120.821 122.820 0.004 0.000 3.292 78 A HA 0.281 4.601 4.320 0.000 0.000 0.072 78 A C 0.343 177.929 177.584 0.003 0.000 1.384 78 A CA 0.347 52.386 52.037 0.004 0.000 1.852 78 A CB -0.351 18.651 19.000 0.004 0.000 1.813 78 A HN 0.193 nan 8.150 nan 0.000 0.792 79 C N 1.410 120.712 119.300 0.004 0.000 3.226 79 C HA 0.579 5.039 4.460 0.000 0.000 0.258 79 C C 0.861 175.853 174.990 0.003 0.000 1.688 79 C CA 0.874 59.895 59.018 0.003 0.000 1.774 79 C CB -0.967 26.775 27.740 0.004 0.000 3.167 79 C HN 2.590 nan 8.230 nan 0.000 0.509 80 G N 3.066 111.868 108.800 0.003 0.000 3.450 80 G HA2 -0.105 3.855 3.960 0.000 0.000 0.668 80 G HA3 -0.105 3.855 3.960 0.000 0.000 0.668 80 G C -0.868 174.034 174.900 0.004 0.000 0.941 80 G CA -0.311 44.790 45.100 0.002 0.000 0.766 80 G HN 0.635 nan 8.290 nan 0.000 0.451 81 K N 3.161 123.564 120.400 0.005 0.000 2.238 81 K HA 0.675 4.995 4.320 0.000 0.000 0.239 81 K C -2.118 174.487 176.600 0.008 0.000 0.987 81 K CA -1.983 54.308 56.287 0.006 0.000 0.857 81 K CB 1.566 34.070 32.500 0.007 0.000 1.154 81 K HN 0.319 nan 8.250 nan 0.000 0.439 82 P HA -0.000 nan 4.420 nan 0.000 0.269 82 P C -0.932 176.377 177.300 0.014 0.000 1.217 82 P CA -0.127 62.981 63.100 0.014 0.000 0.783 82 P CB 0.350 32.059 31.700 0.015 0.000 0.898 83 T N 2.358 116.922 114.554 0.018 0.000 2.728 83 T HA 0.358 4.708 4.350 0.000 0.000 0.296 83 T C 0.380 175.090 174.700 0.017 0.000 0.940 83 T CA -0.470 61.641 62.100 0.018 0.000 1.013 83 T CB 0.495 69.377 68.868 0.023 0.000 0.912 83 T HN 0.232 nan 8.240 nan 0.000 0.484 84 R N 1.363 121.871 120.500 0.013 0.000 2.549 84 R HA 0.715 5.055 4.340 0.000 0.000 0.259 84 R C -0.443 175.863 176.300 0.010 0.000 1.095 84 R CA -0.810 55.297 56.100 0.011 0.000 1.148 84 R CB 0.972 31.276 30.300 0.007 0.000 1.181 84 R HN 0.550 nan 8.270 nan 0.000 0.571 85 V N -0.716 119.202 119.914 0.006 0.000 2.462 85 V HA 0.503 4.623 4.120 0.000 0.000 0.288 85 V C -0.735 175.355 176.094 -0.005 0.000 1.020 85 V CA -0.904 61.398 62.300 0.003 0.000 0.857 85 V CB 1.299 33.124 31.823 0.005 0.000 1.013 85 V HN 0.660 nan 8.190 nan 0.000 0.431 86 R N 4.532 125.029 120.500 -0.005 0.000 2.294 86 R HA 0.533 4.873 4.340 0.000 0.000 0.319 86 R C 0.016 176.303 176.300 -0.022 0.000 0.984 86 R CA -0.639 55.451 56.100 -0.018 0.000 0.861 86 R CB 1.297 31.589 30.300 -0.012 0.000 1.104 86 R HN 0.902 nan 8.270 nan 0.000 0.451 87 K N 4.578 124.951 120.400 -0.045 0.000 2.249 87 K HA 0.192 4.512 4.320 0.000 0.000 0.280 87 K C -0.150 176.403 176.600 -0.078 0.000 1.033 87 K CA -0.871 55.387 56.287 -0.048 0.000 0.946 87 K CB 1.040 33.505 32.500 -0.058 0.000 1.005 87 K HN 0.321 nan 8.250 nan 0.000 0.469 88 K N 1.706 122.099 120.400 -0.013 0.000 3.018 88 K HA 0.073 4.393 4.320 0.000 0.000 0.341 88 K C 0.772 177.351 176.600 -0.036 0.000 1.018 88 K CA 0.123 56.450 56.287 0.066 0.000 1.146 88 K CB -0.292 32.311 32.500 0.171 0.000 1.160 88 K HN 0.549 nan 8.250 nan 0.000 0.471 89 F N 0.477 120.429 119.950 0.002 0.000 2.713 89 F HA 0.223 4.750 4.527 0.000 0.000 0.294 89 F C 1.157 176.958 175.800 0.002 0.000 1.152 89 F CA -0.292 57.709 58.000 0.002 0.000 1.385 89 F CB -0.526 38.475 39.000 0.002 0.000 0.981 89 F HN 0.336 nan 8.300 nan 0.000 0.514 90 L N -5.085 116.215 121.223 0.129 0.000 1.362 90 L HA 0.383 4.723 4.340 0.000 0.000 0.100 90 L C 0.552 177.449 176.870 0.046 0.000 1.446 90 L CA -0.329 54.561 54.840 0.083 0.000 1.142 90 L CB 0.278 42.390 42.059 0.089 0.000 2.348 90 L HN -0.212 nan 8.230 nan 0.000 0.458 91 E N 0.982 121.211 120.200 0.048 0.000 3.158 91 E HA 0.479 4.829 4.350 0.000 0.000 0.260 91 E C -0.948 175.662 176.600 0.018 0.000 0.630 91 E CA -0.637 55.780 56.400 0.028 0.000 1.795 91 E CB 0.553 30.272 29.700 0.031 0.000 1.938 91 E HN 0.348 nan 8.360 nan 0.000 0.442 92 N N -0.802 117.908 118.700 0.017 0.000 2.647 92 N HA 0.370 5.110 4.740 0.000 0.000 0.259 92 N C -1.817 173.701 175.510 0.015 0.000 1.098 92 N CA -0.276 52.780 53.050 0.010 0.000 0.984 92 N CB 1.973 40.460 38.487 0.000 0.000 1.683 92 N HN 0.510 nan 8.380 nan 0.000 0.501 93 G N 1.119 109.928 108.800 0.015 0.000 2.733 93 G HA2 0.452 4.412 3.960 0.000 0.000 0.297 93 G HA3 0.452 4.412 3.960 0.000 0.000 0.297 93 G C -1.421 173.488 174.900 0.016 0.000 1.422 93 G CA -0.972 44.139 45.100 0.017 0.000 0.942 93 G HN 0.698 nan 8.290 nan 0.000 0.510 94 K N 1.639 122.049 120.400 0.016 0.000 2.338 94 K HA 0.326 4.646 4.320 0.000 0.000 0.290 94 K C -0.274 176.335 176.600 0.015 0.000 1.069 94 K CA -0.283 56.013 56.287 0.015 0.000 0.941 94 K CB 1.290 33.800 32.500 0.017 0.000 1.023 94 K HN 0.189 nan 8.250 nan 0.000 0.477 95 K N 4.619 125.027 120.400 0.013 0.000 2.234 95 K HA 0.161 4.481 4.320 0.000 0.000 0.282 95 K C 0.965 177.572 176.600 0.012 0.000 1.039 95 K CA -0.515 55.780 56.287 0.013 0.000 0.928 95 K CB 0.828 33.336 32.500 0.013 0.000 1.039 95 K HN 0.701 nan 8.250 nan 0.000 0.470 96 I N 0.206 120.782 120.570 0.011 0.000 2.916 96 I HA -0.007 4.163 4.170 0.000 0.000 0.190 96 I C 1.593 177.716 176.117 0.010 0.000 1.359 96 I CA -0.124 61.182 61.300 0.010 0.000 0.727 96 I CB 0.282 38.288 38.000 0.009 0.000 1.767 96 I HN 0.628 nan 8.210 nan 0.000 1.029 97 R N 0.388 120.894 120.500 0.009 0.000 2.285 97 R HA -0.018 4.322 4.340 0.000 0.000 0.213 97 R C 0.803 177.108 176.300 0.008 0.000 1.068 97 R CA 1.721 57.826 56.100 0.008 0.000 1.004 97 R CB -0.308 29.997 30.300 0.008 0.000 0.873 97 R HN 0.733 nan 8.270 nan 0.000 0.467 98 V N -1.261 118.658 119.914 0.009 0.000 3.331 98 V HA 0.157 4.277 4.120 0.000 0.000 0.259 98 V C -0.569 175.531 176.094 0.011 0.000 1.735 98 V CA 0.180 62.486 62.300 0.009 0.000 1.032 98 V CB 0.675 32.503 31.823 0.008 0.000 0.892 98 V HN 0.321 nan 8.190 nan 0.000 0.384 99 C N 0.360 119.666 119.300 0.011 0.000 3.028 99 C HA 0.928 5.388 4.460 0.000 0.000 0.338 99 C C 0.703 175.701 174.990 0.014 0.000 1.366 99 C CA -0.518 58.508 59.018 0.012 0.000 1.610 99 C CB 1.101 28.847 27.740 0.011 0.000 2.063 99 C HN 0.545 nan 8.230 nan 0.000 0.463 100 A N 0.452 123.281 122.820 0.015 0.000 2.259 100 A HA 0.672 4.992 4.320 0.000 0.000 0.278 100 A C 0.042 177.635 177.584 0.014 0.000 1.107 100 A CA 0.263 52.310 52.037 0.017 0.000 0.828 100 A CB -0.040 18.971 19.000 0.020 0.000 1.111 100 A HN 1.039 nan 8.150 nan 0.000 0.498 101 K N 0.000 120.409 120.400 0.015 0.000 2.780 101 K HA 0.000 4.320 4.320 0.000 0.000 0.191 101 K CA 0.000 56.294 56.287 0.012 0.000 0.838 101 K CB 0.000 32.506 32.500 0.011 0.000 1.064 101 K HN 0.000 nan 8.250 nan 0.000 0.543