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 2fa4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVTQLKSASE YDSALASGDK LVVVDFFATW CGPCKMIAPM IEKFAEQYSD DATA SEQUENCE AAFYKLDVDE VSDVAQKAEV SSMPTLIFYK GGKEVTRVVG ANPAAIKQAI DATA SEQUENCE ASNV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.236 176.300 -0.106 0.000 1.140 1 M CA 0.000 55.239 55.300 -0.102 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.069 0.000 1.302 2 V N 1.926 121.786 119.914 -0.090 0.000 2.326 2 V HA 0.499 4.620 4.120 0.003 0.000 0.281 2 V C -0.422 175.648 176.094 -0.039 0.000 1.015 2 V CA -0.635 61.627 62.300 -0.063 0.000 0.823 2 V CB 1.534 33.331 31.823 -0.045 0.000 1.009 2 V HN 0.863 nan 8.190 nan 0.000 0.436 3 T N 4.997 119.515 114.554 -0.060 0.000 2.737 3 T HA 0.163 4.515 4.350 0.003 0.000 0.296 3 T C 0.115 174.930 174.700 0.192 0.000 0.922 3 T CA 0.133 62.273 62.100 0.067 0.000 1.079 3 T CB 0.552 69.488 68.868 0.112 0.000 0.892 3 T HN 0.733 nan 8.240 nan 0.000 0.514 4 Q N 3.603 123.484 119.800 0.135 0.000 2.271 4 Q HA 0.199 4.541 4.340 0.003 0.000 0.273 4 Q C -0.683 175.400 176.000 0.138 0.000 1.051 4 Q CA -0.221 55.672 55.803 0.150 0.000 0.901 4 Q CB 0.228 29.044 28.738 0.130 0.000 1.174 4 Q HN 0.592 nan 8.270 nan 0.000 0.385 5 L N 4.900 126.190 121.223 0.112 0.000 2.319 5 L HA 0.167 4.508 4.340 0.003 0.000 0.280 5 L C 0.922 177.807 176.870 0.025 0.000 1.099 5 L CA -0.313 54.552 54.840 0.043 0.000 0.828 5 L CB 0.637 42.694 42.059 -0.004 0.000 1.150 5 L HN 0.598 nan 8.230 nan 0.000 0.442 6 K N 1.257 121.669 120.400 0.021 0.000 2.355 6 K HA 0.204 4.525 4.320 0.003 0.000 0.198 6 K C 0.196 176.797 176.600 0.002 0.000 1.039 6 K CA 0.169 56.464 56.287 0.013 0.000 1.075 6 K CB 0.778 33.291 32.500 0.021 0.000 0.870 6 K HN 0.749 nan 8.250 nan 0.000 0.540 7 S N -2.301 113.400 115.700 0.003 0.000 2.615 7 S HA 0.578 5.049 4.470 0.003 0.000 0.269 7 S C 0.791 175.400 174.600 0.015 0.000 1.161 7 S CA -0.227 57.974 58.200 0.001 0.000 0.817 7 S CB 1.367 64.569 63.200 0.003 0.000 1.131 7 S HN -0.078 nan 8.310 nan 0.000 0.467 8 A N 1.499 124.325 122.820 0.011 0.000 1.908 8 A HA 0.015 4.336 4.320 0.003 0.000 0.218 8 A C 2.387 180.017 177.584 0.076 0.000 1.181 8 A CA 2.408 54.469 52.037 0.039 0.000 0.627 8 A CB -1.586 17.422 19.000 0.013 0.000 0.818 8 A HN 1.141 nan 8.150 nan 0.000 0.445 9 S N -0.519 115.199 115.700 0.030 0.000 2.359 9 S HA -0.250 4.221 4.470 0.003 0.000 0.223 9 S C 1.943 176.533 174.600 -0.017 0.000 1.039 9 S CA 1.943 60.147 58.200 0.007 0.000 1.042 9 S CB -0.405 62.795 63.200 -0.001 0.000 0.915 9 S HN 0.677 nan 8.310 nan 0.000 0.439 10 E N -0.830 119.360 120.200 -0.016 0.000 2.058 10 E HA -0.199 4.153 4.350 0.003 0.000 0.194 10 E C 1.906 178.426 176.600 -0.133 0.000 0.997 10 E CA 1.565 57.928 56.400 -0.061 0.000 0.801 10 E CB -0.382 29.298 29.700 -0.034 0.000 0.746 10 E HN 0.749 nan 8.360 nan 0.000 0.450 11 Y N 2.508 122.688 120.300 -0.200 0.000 2.081 11 Y HA -0.298 4.254 4.550 0.004 0.000 0.280 11 Y C 1.861 177.596 175.900 -0.275 0.000 1.163 11 Y CA 2.078 60.021 58.100 -0.261 0.000 1.135 11 Y CB -0.194 38.159 38.460 -0.177 0.000 0.970 11 Y HN -0.021 nan 8.280 nan 0.000 0.498 12 D N -0.569 119.702 120.400 -0.216 0.000 2.117 12 D HA -0.165 4.476 4.640 0.003 0.000 0.197 12 D C 2.426 178.553 176.300 -0.289 0.000 0.987 12 D CA 1.778 55.606 54.000 -0.286 0.000 0.829 12 D CB -0.392 40.366 40.800 -0.071 0.000 0.961 12 D HN 0.547 nan 8.370 nan 0.000 0.460 13 S N 1.427 116.998 115.700 -0.215 0.000 2.356 13 S HA -0.104 4.368 4.470 0.003 0.000 0.223 13 S C 2.329 176.783 174.600 -0.243 0.000 1.032 13 S CA 1.238 59.333 58.200 -0.176 0.000 1.005 13 S CB -0.475 62.656 63.200 -0.114 0.000 0.867 13 S HN 0.239 nan 8.310 nan 0.000 0.449 14 A N 2.292 124.884 122.820 -0.379 0.000 1.940 14 A HA -0.069 4.253 4.320 0.003 0.000 0.221 14 A C 2.344 179.667 177.584 -0.434 0.000 1.190 14 A CA 1.867 53.580 52.037 -0.540 0.000 0.647 14 A CB -1.004 17.362 19.000 -1.056 0.000 0.821 14 A HN 0.589 nan 8.150 nan 0.000 0.457 15 L N -1.306 119.601 121.223 -0.527 0.000 2.240 15 L HA -0.003 4.339 4.340 0.003 0.000 0.211 15 L C 1.898 178.626 176.870 -0.236 0.000 1.106 15 L CA 0.600 55.163 54.840 -0.461 0.000 0.793 15 L CB -0.537 41.121 42.059 -0.667 0.000 0.927 15 L HN 0.410 nan 8.230 nan 0.000 0.446 16 A N -0.557 122.149 122.820 -0.191 0.000 3.026 16 A HA 0.189 4.511 4.320 0.003 0.000 0.272 16 A C 1.287 178.830 177.584 -0.067 0.000 1.782 16 A CA 0.381 52.355 52.037 -0.105 0.000 1.451 16 A CB -0.060 18.886 19.000 -0.089 0.000 1.081 16 A HN 0.221 nan 8.150 nan 0.000 0.611 17 S N 0.974 116.645 115.700 -0.049 0.000 2.593 17 S HA 0.424 4.896 4.470 0.003 0.000 0.235 17 S C 0.992 175.593 174.600 0.002 0.000 1.059 17 S CA 0.931 59.122 58.200 -0.015 0.000 0.953 17 S CB -0.311 62.889 63.200 0.001 0.000 0.897 17 S HN 2.147 nan 8.310 nan 0.000 0.507 18 G N 1.821 110.622 108.800 0.002 0.000 3.490 18 G HA2 -0.175 3.787 3.960 0.003 0.000 0.646 18 G HA3 -0.175 3.787 3.960 0.003 0.000 0.646 18 G C 0.015 174.927 174.900 0.020 0.000 1.058 18 G CA 0.287 45.394 45.100 0.011 0.000 1.199 18 G HN 0.447 nan 8.290 nan 0.000 0.569 19 D N -1.011 119.403 120.400 0.024 0.000 2.975 19 D HA -0.229 4.413 4.640 0.003 0.000 0.168 19 D C 1.122 177.441 176.300 0.032 0.000 1.704 19 D CA 2.567 56.583 54.000 0.026 0.000 1.953 19 D CB -0.701 40.112 40.800 0.022 0.000 1.364 19 D HN 1.051 nan 8.370 nan 0.000 0.409 20 K N 1.295 121.715 120.400 0.034 0.000 2.416 20 K HA 0.261 4.582 4.320 0.003 0.000 0.283 20 K C -0.263 176.363 176.600 0.043 0.000 1.037 20 K CA -0.186 56.126 56.287 0.040 0.000 0.995 20 K CB 0.481 33.006 32.500 0.041 0.000 0.938 20 K HN 0.313 nan 8.250 nan 0.000 0.475 21 L N 5.621 126.867 121.223 0.039 0.000 2.410 21 L HA 0.192 4.533 4.340 0.003 0.000 0.273 21 L C -1.027 175.839 176.870 -0.005 0.000 1.144 21 L CA -0.454 54.405 54.840 0.031 0.000 0.863 21 L CB 0.624 42.696 42.059 0.021 0.000 1.140 21 L HN 0.459 nan 8.230 nan 0.000 0.463 22 V N 6.130 126.061 119.914 0.030 0.000 2.409 22 V HA 0.350 4.472 4.120 0.003 0.000 0.291 22 V C -0.154 175.926 176.094 -0.023 0.000 1.020 22 V CA -0.588 61.732 62.300 0.034 0.000 0.848 22 V CB 1.826 33.700 31.823 0.085 0.000 0.990 22 V HN 0.474 nan 8.190 nan 0.000 0.430 23 V N 5.837 125.604 119.914 -0.246 0.000 2.409 23 V HA 0.513 4.635 4.120 0.003 0.000 0.291 23 V C -0.283 175.707 176.094 -0.173 0.000 1.020 23 V CA -0.570 61.445 62.300 -0.475 0.000 0.848 23 V CB 1.958 33.217 31.823 -0.941 0.000 0.990 23 V HN 0.609 nan 8.190 nan 0.000 0.430 24 V N 3.332 123.207 119.914 -0.065 0.000 2.448 24 V HA 0.420 4.541 4.120 0.003 0.000 0.295 24 V C -0.430 175.648 176.094 -0.028 0.000 1.025 24 V CA -0.582 61.720 62.300 0.004 0.000 0.859 24 V CB 1.937 33.774 31.823 0.024 0.000 0.988 24 V HN 0.884 nan 8.190 nan 0.000 0.431 25 D N 4.177 124.570 120.400 -0.011 0.000 2.396 25 D HA 0.304 4.946 4.640 0.003 0.000 0.225 25 D C -0.705 175.661 176.300 0.110 0.000 1.121 25 D CA -0.349 53.708 54.000 0.094 0.000 0.853 25 D CB 0.441 41.302 40.800 0.102 0.000 1.043 25 D HN 0.273 nan 8.370 nan 0.000 0.500 26 F N 5.333 125.382 119.950 0.166 0.000 2.413 26 F HA 0.285 4.817 4.527 0.009 0.000 0.359 26 F C 0.357 176.229 175.800 0.120 0.000 1.122 26 F CA -0.655 57.408 58.000 0.105 0.000 1.160 26 F CB 0.057 39.078 39.000 0.036 0.000 1.146 26 F HN 0.204 nan 8.300 nan 0.000 0.514 27 F N 1.215 121.191 119.950 0.043 0.000 2.679 27 F HA 0.990 5.520 4.527 0.006 0.000 0.341 27 F C -0.921 174.750 175.800 -0.215 0.000 1.095 27 F CA -1.560 56.391 58.000 -0.083 0.000 1.004 27 F CB 1.123 40.070 39.000 -0.088 0.000 1.388 27 F HN 0.379 nan 8.300 nan 0.000 0.505 28 A N 0.051 122.651 122.820 -0.367 0.000 2.469 28 A HA 0.550 4.871 4.320 0.003 0.000 0.299 28 A C 0.404 177.780 177.584 -0.347 0.000 1.098 28 A CA -0.107 51.473 52.037 -0.763 0.000 0.737 28 A CB 0.994 18.878 19.000 -1.861 0.000 1.312 28 A HN 1.087 nan 8.150 nan 0.000 0.414 29 T N -2.602 111.826 114.554 -0.210 0.000 2.942 29 T HA -0.129 4.223 4.350 0.003 0.000 0.265 29 T C 1.343 176.082 174.700 0.066 0.000 1.062 29 T CA 1.819 63.952 62.100 0.056 0.000 1.139 29 T CB -0.470 68.474 68.868 0.127 0.000 0.883 29 T HN 1.112 nan 8.240 nan 0.000 0.468 30 W N 1.365 122.711 121.300 0.078 0.000 2.678 30 W HA 0.381 5.039 4.660 -0.003 0.000 0.256 30 W C 0.862 177.420 176.519 0.064 0.000 1.280 30 W CA -1.413 55.967 57.345 0.058 0.000 1.345 30 W CB -1.005 28.478 29.460 0.038 0.000 1.118 30 W HN 0.265 nan 8.180 nan 0.000 0.629 31 C N 3.734 122.771 119.300 -0.439 0.000 2.619 31 C HA 0.537 4.998 4.460 0.003 0.000 0.389 31 C C 2.168 177.140 174.990 -0.030 0.000 1.314 31 C CA 0.455 59.327 59.018 -0.244 0.000 1.678 31 C CB -0.541 26.944 27.740 -0.426 0.000 2.398 31 C HN 0.623 nan 8.230 nan 0.000 0.582 32 G N 6.939 115.770 108.800 0.053 0.000 2.484 32 G HA2 -0.082 3.880 3.960 0.003 0.000 0.215 32 G HA3 -0.082 3.880 3.960 0.003 0.000 0.215 32 G C -0.601 174.315 174.900 0.026 0.000 1.219 32 G CA 1.058 46.187 45.100 0.048 0.000 0.791 32 G HN 0.629 nan 8.290 nan 0.000 0.550 33 P HA -0.082 nan 4.420 nan 0.000 0.216 33 P C 1.955 179.265 177.300 0.016 0.000 1.150 33 P CA 1.198 64.315 63.100 0.030 0.000 0.843 33 P CB -0.219 31.508 31.700 0.044 0.000 0.787 34 C N -0.234 119.071 119.300 0.008 0.000 2.376 34 C HA -0.191 4.271 4.460 0.003 0.000 0.275 34 C C 2.505 177.468 174.990 -0.045 0.000 1.200 34 C CA 1.135 60.152 59.018 -0.002 0.000 1.756 34 C CB -1.551 26.198 27.740 0.016 0.000 2.050 34 C HN 0.298 nan 8.230 nan 0.000 0.460 35 K N -0.050 120.326 120.400 -0.040 0.000 2.057 35 K HA -0.113 4.209 4.320 0.003 0.000 0.207 35 K C 2.097 178.666 176.600 -0.052 0.000 1.049 35 K CA 1.291 57.545 56.287 -0.055 0.000 0.931 35 K CB -0.199 32.286 32.500 -0.025 0.000 0.714 35 K HN 0.397 nan 8.250 nan 0.000 0.440 36 M N -0.030 119.554 119.600 -0.028 0.000 2.296 36 M HA -0.092 4.390 4.480 0.003 0.000 0.265 36 M C 2.108 178.385 176.300 -0.038 0.000 1.064 36 M CA 1.157 56.442 55.300 -0.025 0.000 1.109 36 M CB -0.444 32.154 32.600 -0.003 0.000 1.396 36 M HN 0.134 nan 8.290 nan 0.000 0.430 37 I N 0.142 120.690 120.570 -0.036 0.000 3.427 37 I HA 0.082 4.253 4.170 0.003 0.000 0.288 37 I C 2.213 178.275 176.117 -0.092 0.000 1.249 37 I CA 0.379 61.656 61.300 -0.038 0.000 1.421 37 I CB -0.229 37.783 38.000 0.020 0.000 1.086 37 I HN 0.115 nan 8.210 nan 0.000 0.448 38 A N 1.631 124.383 122.820 -0.113 0.000 1.908 38 A HA -0.106 4.216 4.320 0.003 0.000 0.218 38 A C 0.046 177.525 177.584 -0.174 0.000 1.181 38 A CA 1.972 53.913 52.037 -0.159 0.000 0.627 38 A CB -2.099 16.783 19.000 -0.197 0.000 0.818 38 A HN 0.343 nan 8.150 nan 0.000 0.445 39 P HA -0.160 nan 4.420 nan 0.000 0.216 39 P C 1.749 178.890 177.300 -0.264 0.000 1.153 39 P CA 1.321 64.313 63.100 -0.180 0.000 0.848 39 P CB -0.212 31.405 31.700 -0.139 0.000 0.787 40 M N -1.443 117.969 119.600 -0.312 0.000 2.080 40 M HA -0.163 4.319 4.480 0.003 0.000 0.260 40 M C 2.193 177.947 176.300 -0.910 0.000 1.068 40 M CA 1.925 56.865 55.300 -0.600 0.000 1.109 40 M CB -1.128 31.176 32.600 -0.494 0.000 1.342 40 M HN -0.077 nan 8.290 nan 0.000 0.405 41 I N -0.108 120.184 120.570 -0.463 0.000 2.208 41 I HA -0.283 3.889 4.170 0.003 0.000 0.245 41 I C 2.599 178.560 176.117 -0.260 0.000 1.097 41 I CA 1.193 62.371 61.300 -0.203 0.000 1.363 41 I CB -0.556 37.439 38.000 -0.009 0.000 1.051 41 I HN 0.315 nan 8.210 nan 0.000 0.413 42 E N 1.272 121.311 120.200 -0.269 0.000 2.058 42 E HA -0.236 4.115 4.350 0.003 0.000 0.194 42 E C 2.142 178.576 176.600 -0.276 0.000 0.997 42 E CA 1.401 57.646 56.400 -0.257 0.000 0.801 42 E CB -0.157 29.424 29.700 -0.198 0.000 0.746 42 E HN 0.476 nan 8.360 nan 0.000 0.450 43 K N -0.166 120.050 120.400 -0.307 0.000 2.044 43 K HA -0.167 4.154 4.320 0.003 0.000 0.210 43 K C 2.135 178.671 176.600 -0.107 0.000 1.049 43 K CA 1.592 57.736 56.287 -0.239 0.000 0.927 43 K CB -0.342 31.989 32.500 -0.282 0.000 0.713 43 K HN 0.065 nan 8.250 nan 0.000 0.443 44 F N 0.808 120.693 119.950 -0.108 0.000 2.171 44 F HA -0.114 4.413 4.527 0.001 0.000 0.300 44 F C 2.510 178.123 175.800 -0.312 0.000 1.090 44 F CA 0.761 58.759 58.000 -0.004 0.000 1.293 44 F CB -1.224 37.851 39.000 0.126 0.000 1.013 44 F HN 0.033 nan 8.300 nan 0.000 0.486 45 A N -0.089 122.329 122.820 -0.670 0.000 1.933 45 A HA -0.196 4.126 4.320 0.003 0.000 0.218 45 A C 2.174 179.551 177.584 -0.345 0.000 1.175 45 A CA 1.716 53.114 52.037 -1.065 0.000 0.628 45 A CB -0.750 17.680 19.000 -0.950 0.000 0.814 45 A HN 0.427 nan 8.150 nan 0.000 0.444 46 E N -0.829 119.241 120.200 -0.217 0.000 2.047 46 E HA -0.240 4.112 4.350 0.003 0.000 0.191 46 E C 2.297 178.837 176.600 -0.099 0.000 0.987 46 E CA 1.322 57.648 56.400 -0.124 0.000 0.799 46 E CB -0.190 29.443 29.700 -0.111 0.000 0.752 46 E HN 0.792 nan 8.360 nan 0.000 0.449 47 Q N 0.163 119.894 119.800 -0.116 0.000 2.020 47 Q HA -0.150 4.192 4.340 0.003 0.000 0.202 47 Q C 0.162 175.988 176.000 -0.290 0.000 0.982 47 Q CA 1.232 56.883 55.803 -0.254 0.000 0.838 47 Q CB 0.076 28.569 28.738 -0.409 0.000 0.899 47 Q HN 0.316 nan 8.270 nan 0.000 0.423 48 Y N 0.987 121.332 120.300 0.075 0.000 2.817 48 Y HA 0.135 4.688 4.550 0.004 0.000 0.339 48 Y C 1.290 177.303 175.900 0.188 0.000 1.281 48 Y CA -0.190 58.005 58.100 0.159 0.000 1.564 48 Y CB 0.342 38.968 38.460 0.278 0.000 1.628 48 Y HN 0.199 nan 8.280 nan 0.000 0.489 49 S N -1.768 114.038 115.700 0.175 0.000 2.474 49 S HA -0.176 4.296 4.470 0.003 0.000 0.235 49 S C 1.204 175.898 174.600 0.157 0.000 0.997 49 S CA 1.079 59.361 58.200 0.136 0.000 0.949 49 S CB 0.012 63.245 63.200 0.057 0.000 0.766 49 S HN 0.584 nan 8.310 nan 0.000 0.517 50 D N 1.903 122.411 120.400 0.180 0.000 2.371 50 D HA 0.234 4.875 4.640 0.003 0.000 0.221 50 D C 0.612 176.998 176.300 0.143 0.000 0.986 50 D CA 0.713 54.798 54.000 0.143 0.000 0.899 50 D CB 0.153 41.033 40.800 0.133 0.000 0.902 50 D HN 0.593 nan 8.370 nan 0.000 0.530 51 A N 0.339 123.284 122.820 0.207 0.000 2.374 51 A HA 0.666 4.988 4.320 0.003 0.000 0.317 51 A C -0.675 176.988 177.584 0.131 0.000 1.094 51 A CA -0.602 51.502 52.037 0.112 0.000 0.765 51 A CB 1.785 20.790 19.000 0.009 0.000 1.268 51 A HN 0.034 nan 8.150 nan 0.000 0.438 52 A N 1.502 124.311 122.820 -0.019 0.000 2.260 52 A HA 0.690 5.012 4.320 0.003 0.000 0.308 52 A C -0.949 176.457 177.584 -0.295 0.000 1.254 52 A CA -0.211 51.784 52.037 -0.070 0.000 0.874 52 A CB -0.340 18.680 19.000 0.033 0.000 1.153 52 A HN 0.584 nan 8.150 nan 0.000 0.527 53 F N 1.561 121.284 119.950 -0.379 0.000 2.422 53 F HA 0.676 5.207 4.527 0.005 0.000 0.333 53 F C -0.131 175.306 175.800 -0.606 0.000 1.095 53 F CA -0.112 57.701 58.000 -0.312 0.000 1.038 53 F CB 1.188 40.101 39.000 -0.146 0.000 1.156 53 F HN 0.545 nan 8.300 nan 0.000 0.483 54 Y N 0.178 120.531 120.300 0.088 0.000 2.625 54 Y HA 0.558 5.112 4.550 0.007 0.000 0.338 54 Y C -0.767 175.137 175.900 0.008 0.000 1.123 54 Y CA -1.532 56.586 58.100 0.029 0.000 1.046 54 Y CB 2.328 40.769 38.460 -0.031 0.000 1.299 54 Y HN 0.456 nan 8.280 nan 0.000 0.464 55 K N 1.194 121.708 120.400 0.191 0.000 2.477 55 K HA 0.854 5.175 4.320 0.003 0.000 0.255 55 K C -2.206 174.489 176.600 0.159 0.000 0.952 55 K CA -0.963 55.418 56.287 0.157 0.000 0.826 55 K CB 3.156 35.733 32.500 0.127 0.000 1.331 55 K HN 0.679 nan 8.250 nan 0.000 0.437 56 L N 1.580 122.851 121.223 0.080 0.000 2.470 56 L HA 0.350 4.692 4.340 0.003 0.000 0.268 56 L C -1.445 175.230 176.870 -0.325 0.000 0.964 56 L CA -0.629 54.144 54.840 -0.112 0.000 0.839 56 L CB 2.003 43.848 42.059 -0.356 0.000 1.276 56 L HN 0.832 nan 8.230 nan 0.000 0.403 57 D N 3.686 123.798 120.400 -0.479 0.000 2.338 57 D HA 0.062 4.703 4.640 0.003 0.000 0.255 57 D C 1.329 177.384 176.300 -0.408 0.000 1.237 57 D CA -0.044 53.435 54.000 -0.868 0.000 0.883 57 D CB 1.774 42.247 40.800 -0.545 0.000 1.087 57 D HN 0.508 nan 8.370 nan 0.000 0.485 58 V N 1.781 121.485 119.914 -0.349 0.000 2.568 58 V HA -0.188 3.934 4.120 0.003 0.000 0.253 58 V C 1.164 177.227 176.094 -0.053 0.000 1.072 58 V CA 1.451 63.689 62.300 -0.104 0.000 1.084 58 V CB -0.240 31.561 31.823 -0.037 0.000 0.676 58 V HN 0.387 nan 8.190 nan 0.000 0.469 59 D N -0.019 120.340 120.400 -0.069 0.000 2.355 59 D HA 0.010 4.652 4.640 0.003 0.000 0.218 59 D C 2.011 178.305 176.300 -0.010 0.000 1.004 59 D CA 0.938 54.952 54.000 0.022 0.000 0.880 59 D CB 0.398 41.262 40.800 0.106 0.000 0.911 59 D HN 0.699 nan 8.370 nan 0.000 0.528 60 E N -0.148 120.019 120.200 -0.055 0.000 2.206 60 E HA 0.052 4.403 4.350 0.003 0.000 0.195 60 E C 0.584 177.162 176.600 -0.036 0.000 0.935 60 E CA 0.299 56.675 56.400 -0.039 0.000 0.875 60 E CB 1.133 30.802 29.700 -0.051 0.000 0.841 60 E HN -0.034 nan 8.360 nan 0.000 0.477 61 V N 1.788 121.671 119.914 -0.052 0.000 2.737 61 V HA 0.130 4.251 4.120 0.003 0.000 0.320 61 V C 0.934 177.008 176.094 -0.034 0.000 1.174 61 V CA -0.050 62.223 62.300 -0.046 0.000 1.355 61 V CB 0.662 32.447 31.823 -0.062 0.000 1.558 61 V HN 0.081 nan 8.190 nan 0.000 0.618 62 S N 2.213 117.900 115.700 -0.020 0.000 2.380 62 S HA -0.258 4.214 4.470 0.003 0.000 0.229 62 S C 1.964 176.550 174.600 -0.023 0.000 1.043 62 S CA 2.381 60.576 58.200 -0.009 0.000 1.038 62 S CB -0.200 63.001 63.200 0.000 0.000 0.872 62 S HN 0.943 nan 8.310 nan 0.000 0.456 63 D N 1.411 121.792 120.400 -0.031 0.000 2.104 63 D HA -0.113 4.529 4.640 0.003 0.000 0.194 63 D C 1.947 178.209 176.300 -0.064 0.000 0.994 63 D CA 1.170 55.147 54.000 -0.039 0.000 0.830 63 D CB -0.900 39.881 40.800 -0.033 0.000 0.959 63 D HN 0.366 nan 8.370 nan 0.000 0.452 64 V N 1.656 121.512 119.914 -0.096 0.000 2.407 64 V HA -0.186 3.935 4.120 0.003 0.000 0.248 64 V C 2.910 178.939 176.094 -0.109 0.000 1.055 64 V CA 1.764 63.952 62.300 -0.187 0.000 1.049 64 V CB -0.887 30.735 31.823 -0.335 0.000 0.662 64 V HN 0.371 nan 8.190 nan 0.000 0.455 65 A N -0.677 122.128 122.820 -0.027 0.000 1.898 65 A HA -0.254 4.068 4.320 0.003 0.000 0.216 65 A C 2.191 179.694 177.584 -0.135 0.000 1.181 65 A CA 1.741 53.738 52.037 -0.067 0.000 0.620 65 A CB -0.398 18.607 19.000 0.009 0.000 0.819 65 A HN 0.628 nan 8.150 nan 0.000 0.442 66 Q N -0.452 119.300 119.800 -0.079 0.000 2.123 66 Q HA -0.117 4.224 4.340 0.003 0.000 0.199 66 Q C 1.923 177.882 176.000 -0.067 0.000 0.966 66 Q CA 1.504 57.268 55.803 -0.065 0.000 0.845 66 Q CB -0.157 28.558 28.738 -0.038 0.000 0.907 66 Q HN 0.633 nan 8.270 nan 0.000 0.439 67 K N 0.340 120.700 120.400 -0.067 0.000 2.228 67 K HA 0.032 4.353 4.320 0.003 0.000 0.202 67 K C 1.769 178.344 176.600 -0.043 0.000 1.051 67 K CA 0.862 57.123 56.287 -0.044 0.000 0.960 67 K CB 0.109 32.590 32.500 -0.032 0.000 0.743 67 K HN 0.066 nan 8.250 nan 0.000 0.458 68 A N 1.157 123.919 122.820 -0.096 0.000 2.238 68 A HA -0.042 4.280 4.320 0.003 0.000 0.208 68 A C -0.270 177.220 177.584 -0.156 0.000 1.177 68 A CA 0.256 52.234 52.037 -0.097 0.000 0.804 68 A CB -0.225 18.658 19.000 -0.194 0.000 0.823 68 A HN 0.356 nan 8.150 nan 0.000 0.482 69 E N -0.815 119.300 120.200 -0.142 0.000 2.246 69 E HA -0.132 4.220 4.350 0.003 0.000 0.211 69 E C -0.952 175.545 176.600 -0.173 0.000 1.278 69 E CA 0.409 56.737 56.400 -0.120 0.000 0.694 69 E CB -1.688 27.971 29.700 -0.070 0.000 1.166 69 E HN 0.264 nan 8.360 nan 0.000 0.370 70 V N 1.849 121.617 119.914 -0.243 0.000 2.333 70 V HA 0.154 4.276 4.120 0.003 0.000 0.274 70 V C 1.003 177.027 176.094 -0.117 0.000 1.028 70 V CA 0.675 62.819 62.300 -0.261 0.000 0.851 70 V CB 1.576 33.102 31.823 -0.495 0.000 1.000 70 V HN 0.448 nan 8.190 nan 0.000 0.456 71 S N 1.830 117.492 115.700 -0.063 0.000 2.701 71 S HA 0.381 4.852 4.470 0.003 0.000 0.242 71 S C 0.277 174.892 174.600 0.026 0.000 1.025 71 S CA -0.418 57.775 58.200 -0.011 0.000 1.016 71 S CB 0.400 63.593 63.200 -0.011 0.000 0.977 71 S HN 0.565 nan 8.310 nan 0.000 0.546 72 S N 0.891 116.606 115.700 0.024 0.000 2.547 72 S HA 0.712 5.183 4.470 0.003 0.000 0.270 72 S C -1.371 173.261 174.600 0.055 0.000 1.150 72 S CA -0.722 57.511 58.200 0.056 0.000 0.850 72 S CB 1.526 64.755 63.200 0.049 0.000 1.118 72 S HN 0.201 nan 8.310 nan 0.000 0.461 73 M N 2.913 122.552 119.600 0.066 0.000 2.464 73 M HA 0.569 5.050 4.480 0.003 0.000 0.308 73 M C -2.725 173.610 176.300 0.058 0.000 1.127 73 M CA -1.824 53.506 55.300 0.051 0.000 0.913 73 M CB 1.743 34.320 32.600 -0.039 0.000 1.689 73 M HN 0.327 nan 8.290 nan 0.000 0.445 74 P HA 0.365 nan 4.420 nan 0.000 0.281 74 P C -1.120 176.265 177.300 0.140 0.000 1.249 74 P CA -0.374 62.800 63.100 0.124 0.000 0.810 74 P CB 0.790 32.567 31.700 0.127 0.000 1.008 75 T N 3.037 117.709 114.554 0.196 0.000 2.809 75 T HA 0.351 4.703 4.350 0.003 0.000 0.284 75 T C -0.317 174.560 174.700 0.295 0.000 0.992 75 T CA -0.476 61.736 62.100 0.187 0.000 0.957 75 T CB 0.400 69.313 68.868 0.074 0.000 0.942 75 T HN 0.163 nan 8.240 nan 0.000 0.439 76 L N 4.976 126.334 121.223 0.225 0.000 2.257 76 L HA 0.550 4.891 4.340 0.003 0.000 0.290 76 L C -0.025 176.904 176.870 0.099 0.000 1.044 76 L CA -0.328 54.595 54.840 0.139 0.000 0.810 76 L CB 0.804 42.921 42.059 0.097 0.000 1.193 76 L HN 0.605 nan 8.230 nan 0.000 0.425 77 I N 3.276 123.874 120.570 0.047 0.000 2.460 77 I HA 0.371 4.543 4.170 0.003 0.000 0.298 77 I C -0.761 175.139 176.117 -0.363 0.000 0.989 77 I CA -0.561 60.724 61.300 -0.025 0.000 1.173 77 I CB 1.710 39.770 38.000 0.100 0.000 1.338 77 I HN 0.278 nan 8.210 nan 0.000 0.456 78 F N 5.018 124.788 119.950 -0.300 0.000 2.402 78 F HA 0.478 5.005 4.527 0.000 0.000 0.355 78 F C -0.480 175.105 175.800 -0.358 0.000 1.123 78 F CA -0.607 57.259 58.000 -0.224 0.000 1.021 78 F CB 0.828 39.734 39.000 -0.156 0.000 1.160 78 F HN 0.213 nan 8.300 nan 0.000 0.451 79 Y N 1.635 121.988 120.300 0.088 0.000 2.446 79 Y HA 0.627 5.170 4.550 -0.011 0.000 0.338 79 Y C -0.185 175.732 175.900 0.028 0.000 1.055 79 Y CA -1.184 56.943 58.100 0.045 0.000 1.101 79 Y CB 2.180 40.632 38.460 -0.014 0.000 1.221 79 Y HN 0.436 nan 8.280 nan 0.000 0.460 80 K N 0.501 121.004 120.400 0.173 0.000 2.553 80 K HA 0.539 4.861 4.320 0.003 0.000 0.250 80 K C 0.043 176.690 176.600 0.078 0.000 0.953 80 K CA -0.013 56.333 56.287 0.099 0.000 0.800 80 K CB 1.417 33.956 32.500 0.065 0.000 1.243 80 K HN 0.867 nan 8.250 nan 0.000 0.435 81 G N 2.610 111.441 108.800 0.052 0.000 2.221 81 G HA2 -0.145 3.817 3.960 0.003 0.000 0.265 81 G HA3 -0.145 3.817 3.960 0.003 0.000 0.265 81 G C 0.806 175.725 174.900 0.032 0.000 1.041 81 G CA 0.570 45.690 45.100 0.032 0.000 0.807 81 G HN 1.712 nan 8.290 nan 0.000 0.502 82 G N -1.604 107.213 108.800 0.029 0.000 2.184 82 G HA2 -0.286 3.675 3.960 0.003 0.000 0.264 82 G HA3 -0.286 3.675 3.960 0.003 0.000 0.264 82 G C 0.333 175.293 174.900 0.100 0.000 0.975 82 G CA 1.329 46.432 45.100 0.005 0.000 0.642 82 G HN 1.069 nan 8.290 nan 0.000 0.536 83 K N 0.491 120.987 120.400 0.161 0.000 2.207 83 K HA 0.454 4.775 4.320 0.003 0.000 0.255 83 K C -0.101 176.631 176.600 0.221 0.000 0.941 83 K CA -0.728 55.670 56.287 0.185 0.000 0.825 83 K CB 1.951 34.508 32.500 0.094 0.000 1.119 83 K HN 0.267 nan 8.250 nan 0.000 0.430 84 E N 2.299 122.593 120.200 0.156 0.000 2.328 84 E HA -0.008 4.344 4.350 0.003 0.000 0.265 84 E C 0.187 176.750 176.600 -0.062 0.000 1.057 84 E CA -0.183 56.146 56.400 -0.118 0.000 0.916 84 E CB 0.636 30.250 29.700 -0.144 0.000 0.993 84 E HN 0.338 nan 8.360 nan 0.000 0.446 85 V N 3.642 123.514 119.914 -0.070 0.000 2.500 85 V HA 0.048 4.169 4.120 0.003 0.000 0.243 85 V C 1.103 177.161 176.094 -0.060 0.000 1.039 85 V CA 1.466 63.745 62.300 -0.037 0.000 1.053 85 V CB 0.517 32.331 31.823 -0.014 0.000 0.695 85 V HN 0.836 nan 8.190 nan 0.000 0.463 86 T N -0.590 113.933 114.554 -0.053 0.000 2.658 86 T HA 0.529 4.881 4.350 0.003 0.000 0.305 86 T C -1.902 172.839 174.700 0.068 0.000 1.551 86 T CA -0.757 61.311 62.100 -0.054 0.000 0.985 86 T CB 1.707 70.478 68.868 -0.163 0.000 1.731 86 T HN 0.492 nan 8.240 nan 0.000 0.486 87 R N 0.355 120.903 120.500 0.080 0.000 2.710 87 R HA 0.748 5.090 4.340 0.003 0.000 0.270 87 R C -2.250 174.141 176.300 0.151 0.000 1.021 87 R CA -0.830 55.394 56.100 0.205 0.000 0.889 87 R CB 1.183 31.537 30.300 0.089 0.000 1.243 87 R HN 0.393 nan 8.270 nan 0.000 0.464 88 V N 1.988 122.044 119.914 0.238 0.000 2.409 88 V HA 0.261 4.382 4.120 0.003 0.000 0.290 88 V C -0.329 175.847 176.094 0.136 0.000 1.017 88 V CA -0.825 61.572 62.300 0.161 0.000 0.841 88 V CB 1.780 33.724 31.823 0.203 0.000 1.003 88 V HN 0.557 nan 8.190 nan 0.000 0.426 89 V N 4.816 124.781 119.914 0.085 0.000 2.338 89 V HA 0.825 4.946 4.120 0.003 0.000 0.255 89 V C 0.787 176.924 176.094 0.073 0.000 1.082 89 V CA 0.579 62.921 62.300 0.070 0.000 0.951 89 V CB 0.113 31.960 31.823 0.041 0.000 1.102 89 V HN 1.194 nan 8.190 nan 0.000 0.489 90 G N 3.695 112.548 108.800 0.088 0.000 2.316 90 G HA2 0.383 4.344 3.960 0.003 0.000 0.468 90 G HA3 0.383 4.344 3.960 0.003 0.000 0.468 90 G C -0.393 174.565 174.900 0.096 0.000 1.523 90 G CA -0.441 44.708 45.100 0.082 0.000 0.972 90 G HN 1.081 nan 8.290 nan 0.000 0.667 91 A N 1.103 123.974 122.820 0.085 0.000 3.026 91 A HA 0.506 4.827 4.320 0.003 0.000 0.272 91 A C 0.596 178.234 177.584 0.091 0.000 1.782 91 A CA 0.013 52.102 52.037 0.087 0.000 1.451 91 A CB -0.431 18.607 19.000 0.064 0.000 1.081 91 A HN 0.804 nan 8.150 nan 0.000 0.611 92 N N 2.158 120.923 118.700 0.109 0.000 2.706 92 N HA 0.297 5.038 4.740 0.003 0.000 0.240 92 N C -2.269 173.324 175.510 0.139 0.000 1.039 92 N CA -2.041 51.070 53.050 0.101 0.000 0.888 92 N CB 1.525 40.059 38.487 0.079 0.000 1.128 92 N HN 0.045 nan 8.380 nan 0.000 0.512 93 P HA -0.142 nan 4.420 nan 0.000 0.214 93 P C 0.986 178.407 177.300 0.202 0.000 1.163 93 P CA 1.662 64.917 63.100 0.259 0.000 0.889 93 P CB 0.314 32.145 31.700 0.217 0.000 0.790 94 A N -0.296 122.595 122.820 0.118 0.000 1.883 94 A HA -0.159 4.163 4.320 0.003 0.000 0.217 94 A C 2.337 179.924 177.584 0.006 0.000 1.186 94 A CA 2.363 54.432 52.037 0.053 0.000 0.624 94 A CB -1.651 17.374 19.000 0.042 0.000 0.822 94 A HN 0.207 nan 8.150 nan 0.000 0.444 95 A N -0.248 122.585 122.820 0.021 0.000 1.898 95 A HA -0.030 4.292 4.320 0.003 0.000 0.216 95 A C 2.120 179.684 177.584 -0.032 0.000 1.181 95 A CA 1.433 53.462 52.037 -0.014 0.000 0.620 95 A CB -0.590 18.416 19.000 0.010 0.000 0.819 95 A HN 0.493 nan 8.150 nan 0.000 0.442 96 I N -0.556 120.047 120.570 0.055 0.000 2.179 96 I HA -0.281 3.891 4.170 0.003 0.000 0.242 96 I C 2.534 178.592 176.117 -0.097 0.000 1.088 96 I CA 1.945 63.319 61.300 0.124 0.000 1.357 96 I CB -0.242 37.935 38.000 0.295 0.000 1.051 96 I HN 0.345 nan 8.210 nan 0.000 0.409 97 K N 0.595 120.809 120.400 -0.310 0.000 2.032 97 K HA -0.295 4.026 4.320 0.003 0.000 0.209 97 K C 2.263 178.647 176.600 -0.360 0.000 1.048 97 K CA 1.769 57.698 56.287 -0.597 0.000 0.927 97 K CB -0.101 32.080 32.500 -0.532 0.000 0.712 97 K HN 0.062 nan 8.250 nan 0.000 0.441 98 Q N 0.362 120.028 119.800 -0.225 0.000 2.061 98 Q HA -0.127 4.214 4.340 0.003 0.000 0.204 98 Q C 1.795 177.630 176.000 -0.275 0.000 0.984 98 Q CA 2.177 57.864 55.803 -0.194 0.000 0.846 98 Q CB -0.488 28.170 28.738 -0.135 0.000 0.902 98 Q HN 0.421 nan 8.270 nan 0.000 0.421 99 A N 0.042 122.645 122.820 -0.362 0.000 1.908 99 A HA -0.195 4.127 4.320 0.003 0.000 0.218 99 A C 2.123 179.340 177.584 -0.611 0.000 1.181 99 A CA 1.726 53.365 52.037 -0.664 0.000 0.627 99 A CB -0.807 17.504 19.000 -1.149 0.000 0.818 99 A HN 0.488 nan 8.150 nan 0.000 0.445 100 I N -0.508 119.856 120.570 -0.342 0.000 2.133 100 I HA -0.237 3.935 4.170 0.003 0.000 0.238 100 I C 3.030 178.900 176.117 -0.412 0.000 1.074 100 I CA 1.026 62.177 61.300 -0.249 0.000 1.342 100 I CB -0.518 37.223 38.000 -0.432 0.000 1.053 100 I HN 0.341 nan 8.210 nan 0.000 0.404 101 A N 0.960 123.464 122.820 -0.526 0.000 1.892 101 A HA -0.277 4.045 4.320 0.003 0.000 0.218 101 A C 2.452 179.975 177.584 -0.102 0.000 1.188 101 A CA 2.681 54.578 52.037 -0.234 0.000 0.631 101 A CB -1.030 17.936 19.000 -0.058 0.000 0.822 101 A HN 0.557 nan 8.150 nan 0.000 0.447 102 S N -0.792 114.820 115.700 -0.146 0.000 2.489 102 S HA -0.027 4.444 4.470 0.003 0.000 0.228 102 S C 0.966 175.505 174.600 -0.103 0.000 0.995 102 S CA 1.147 59.280 58.200 -0.110 0.000 0.934 102 S CB -0.463 62.661 63.200 -0.127 0.000 0.771 102 S HN 0.643 nan 8.310 nan 0.000 0.522 103 N N 0.292 118.919 118.700 -0.121 0.000 2.171 103 N HA 0.331 5.073 4.740 0.003 0.000 0.212 103 N C 0.118 175.615 175.510 -0.022 0.000 1.184 103 N CA -0.081 52.924 53.050 -0.076 0.000 0.888 103 N CB 1.063 39.488 38.487 -0.103 0.000 1.038 103 N HN 0.180 nan 8.380 nan 0.000 0.517 104 V N 0.000 119.906 119.914 -0.014 0.000 2.409 104 V HA 0.000 4.122 4.120 0.003 0.000 0.244 104 V CA 0.000 62.320 62.300 0.033 0.000 1.235 104 V CB 0.000 31.872 31.823 0.082 0.000 1.184 104 V HN 0.000 nan 8.190 nan 0.000 0.556