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 2fmb_1_A DATA FIRST_RESID 1 DATA SEQUENCE VTYNLEKRPT TIVLINDTPL NVLLDTGADT SVLTTAHYNR LKYRGRKYQG DATA SEQUENCE TGIGGVGGNV ETFSTPVTIK KKGRHIKTRM LVADIPVTIL GRDILQDLGA DATA SEQUENCE KLVL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.989 176.094 -0.175 0.000 1.182 1 V CA 0.000 62.217 62.300 -0.139 0.000 1.235 1 V CB 0.000 31.684 31.823 -0.232 0.000 1.184 2 T N 4.179 118.580 114.554 -0.254 0.000 2.797 2 T HA 0.745 5.122 4.350 0.046 0.000 0.279 2 T C -1.319 173.188 174.700 -0.321 0.000 0.991 2 T CA -0.008 61.995 62.100 -0.161 0.000 0.979 2 T CB 0.984 69.809 68.868 -0.073 0.000 0.943 2 T HN 0.650 nan 8.240 nan 0.000 0.444 3 Y N 3.210 123.510 120.300 0.000 0.000 2.331 3 Y HA 0.278 4.829 4.550 0.001 0.000 0.338 3 Y C 1.384 177.285 175.900 0.001 0.000 0.976 3 Y CA -1.236 56.864 58.100 0.001 0.000 1.137 3 Y CB 0.934 39.395 38.460 0.001 0.000 1.172 3 Y HN 0.625 nan 8.280 nan 0.000 0.478 4 N N 3.231 121.989 118.700 0.098 0.000 2.398 4 N HA -0.009 4.759 4.740 0.046 0.000 0.188 4 N C 0.194 175.744 175.510 0.067 0.000 1.122 4 N CA 0.368 53.455 53.050 0.062 0.000 0.866 4 N CB -0.086 38.416 38.487 0.024 0.000 0.970 4 N HN 0.893 nan 8.380 nan 0.000 0.462 5 L N -1.366 119.915 121.223 0.097 0.000 4.560 5 L HA -0.266 4.101 4.340 0.046 0.000 0.415 5 L C 0.891 177.790 176.870 0.047 0.000 1.123 5 L CA 0.881 55.762 54.840 0.069 0.000 0.991 5 L CB -1.985 40.103 42.059 0.049 0.000 2.127 5 L HN 0.210 nan 8.230 nan 0.000 0.765 6 E N 0.111 120.339 120.200 0.047 0.000 2.150 6 E HA -0.024 4.354 4.350 0.046 0.000 0.193 6 E C 0.851 177.472 176.600 0.034 0.000 0.985 6 E CA 0.935 57.355 56.400 0.033 0.000 0.814 6 E CB 0.256 29.971 29.700 0.026 0.000 0.752 6 E HN 0.337 nan 8.360 nan 0.000 0.466 7 K N 0.290 120.720 120.400 0.049 0.000 2.395 7 K HA 0.394 4.742 4.320 0.046 0.000 0.245 7 K C -0.437 176.193 176.600 0.049 0.000 1.017 7 K CA -0.752 55.562 56.287 0.045 0.000 0.852 7 K CB 1.455 33.986 32.500 0.052 0.000 1.311 7 K HN -0.099 nan 8.250 nan 0.000 0.452 8 R N 2.015 122.534 120.500 0.032 0.000 2.570 8 R HA 0.087 4.455 4.340 0.046 0.000 0.277 8 R C -1.974 174.335 176.300 0.015 0.000 1.039 8 R CA -1.240 54.868 56.100 0.012 0.000 1.065 8 R CB -0.164 30.137 30.300 0.001 0.000 0.964 8 R HN 0.265 nan 8.270 nan 0.000 0.428 9 P HA 0.022 nan 4.420 nan 0.000 0.277 9 P C -0.754 176.415 177.300 -0.218 0.000 1.354 9 P CA -0.103 62.885 63.100 -0.188 0.000 0.891 9 P CB 0.678 32.141 31.700 -0.395 0.000 1.058 10 T N -0.008 114.511 114.554 -0.058 0.000 2.908 10 T HA 0.736 5.113 4.350 0.046 0.000 0.290 10 T C -0.474 174.255 174.700 0.048 0.000 1.034 10 T CA -0.741 61.343 62.100 -0.027 0.000 1.010 10 T CB 2.133 71.011 68.868 0.017 0.000 1.068 10 T HN 0.273 nan 8.240 nan 0.000 0.481 11 T N 0.486 115.055 114.554 0.025 0.000 2.821 11 T HA 0.574 4.951 4.350 0.046 0.000 0.306 11 T C -1.438 173.279 174.700 0.028 0.000 1.313 11 T CA -0.787 61.353 62.100 0.066 0.000 1.012 11 T CB 1.138 70.060 68.868 0.090 0.000 1.298 11 T HN 0.701 nan 8.240 nan 0.000 0.502 12 I N 3.142 123.728 120.570 0.026 0.000 2.353 12 I HA 0.581 4.778 4.170 0.046 0.000 0.293 12 I C 0.023 176.137 176.117 -0.004 0.000 0.992 12 I CA -0.666 60.635 61.300 0.001 0.000 1.268 12 I CB 1.468 39.467 38.000 -0.001 0.000 1.387 12 I HN 0.448 nan 8.210 nan 0.000 0.478 13 V N 4.683 124.585 119.914 -0.019 0.000 3.040 13 V HA 0.600 4.747 4.120 0.046 0.000 0.312 13 V C -0.767 175.306 176.094 -0.036 0.000 1.115 13 V CA -0.973 61.312 62.300 -0.024 0.000 0.998 13 V CB 2.085 33.896 31.823 -0.021 0.000 1.042 13 V HN 0.506 nan 8.190 nan 0.000 0.433 14 L N 3.226 124.426 121.223 -0.038 0.000 2.282 14 L HA 0.600 4.968 4.340 0.046 0.000 0.288 14 L C -0.601 176.254 176.870 -0.024 0.000 1.033 14 L CA -0.331 54.488 54.840 -0.035 0.000 0.807 14 L CB 1.468 43.506 42.059 -0.035 0.000 1.209 14 L HN 0.556 nan 8.230 nan 0.000 0.423 15 I N 4.189 124.749 120.570 -0.017 0.000 2.389 15 I HA 0.259 4.457 4.170 0.046 0.000 0.288 15 I C -0.226 175.909 176.117 0.030 0.000 0.999 15 I CA -0.691 60.614 61.300 0.009 0.000 1.129 15 I CB 1.438 39.444 38.000 0.011 0.000 1.288 15 I HN 0.639 nan 8.210 nan 0.000 0.444 16 N N 4.481 123.221 118.700 0.067 0.000 2.714 16 N HA -0.230 4.537 4.740 0.046 0.000 0.252 16 N C -0.169 175.417 175.510 0.126 0.000 1.014 16 N CA 1.099 54.226 53.050 0.128 0.000 0.735 16 N CB -1.036 37.536 38.487 0.142 0.000 0.924 16 N HN 0.745 nan 8.380 nan 0.000 0.540 17 D N -3.033 117.420 120.400 0.088 0.000 3.012 17 D HA -0.159 4.509 4.640 0.046 0.000 0.222 17 D C -0.800 175.495 176.300 -0.007 0.000 1.167 17 D CA 1.888 55.924 54.000 0.061 0.000 0.854 17 D CB -1.180 39.701 40.800 0.134 0.000 1.107 17 D HN 0.528 nan 8.370 nan 0.000 0.421 18 T N 0.822 115.357 114.554 -0.030 0.000 2.809 18 T HA 0.501 4.879 4.350 0.046 0.000 0.284 18 T C -2.616 172.042 174.700 -0.070 0.000 0.992 18 T CA -1.328 60.732 62.100 -0.066 0.000 0.957 18 T CB 2.644 71.460 68.868 -0.088 0.000 0.942 18 T HN -0.147 nan 8.240 nan 0.000 0.439 19 P HA 0.416 nan 4.420 nan 0.000 0.282 19 P C -0.999 176.237 177.300 -0.107 0.000 1.262 19 P CA -0.382 62.678 63.100 -0.068 0.000 0.773 19 P CB 0.668 32.340 31.700 -0.047 0.000 0.879 20 L N 2.878 124.030 121.223 -0.118 0.000 2.401 20 L HA 0.451 4.819 4.340 0.046 0.000 0.266 20 L C 0.561 177.373 176.870 -0.095 0.000 0.991 20 L CA -0.784 53.941 54.840 -0.191 0.000 0.818 20 L CB 2.479 44.356 42.059 -0.304 0.000 1.321 20 L HN 0.341 nan 8.230 nan 0.000 0.413 21 N N 1.755 120.421 118.700 -0.056 0.000 2.444 21 N HA 0.435 5.202 4.740 0.046 0.000 0.271 21 N C -1.026 174.510 175.510 0.042 0.000 1.069 21 N CA -0.267 52.788 53.050 0.007 0.000 0.965 21 N CB 1.540 40.047 38.487 0.033 0.000 1.092 21 N HN 0.414 nan 8.380 nan 0.000 0.476 22 V N 1.371 121.299 119.914 0.022 0.000 2.960 22 V HA 0.586 4.734 4.120 0.046 0.000 0.315 22 V C -0.462 175.628 176.094 -0.007 0.000 1.087 22 V CA -1.140 61.176 62.300 0.026 0.000 0.982 22 V CB 1.748 33.578 31.823 0.012 0.000 1.039 22 V HN 0.439 nan 8.190 nan 0.000 0.437 23 L N 3.300 124.515 121.223 -0.014 0.000 2.312 23 L HA 0.596 4.964 4.340 0.046 0.000 0.281 23 L C -0.528 176.296 176.870 -0.077 0.000 1.070 23 L CA -0.181 54.630 54.840 -0.047 0.000 0.805 23 L CB 0.897 42.935 42.059 -0.035 0.000 1.174 23 L HN 0.722 nan 8.230 nan 0.000 0.434 24 L N 4.788 125.929 121.223 -0.137 0.000 2.255 24 L HA 0.395 4.762 4.340 0.046 0.000 0.289 24 L C -0.776 176.024 176.870 -0.116 0.000 1.046 24 L CA -0.362 54.390 54.840 -0.147 0.000 0.816 24 L CB 1.052 42.951 42.059 -0.267 0.000 1.197 24 L HN 0.579 nan 8.230 nan 0.000 0.427 25 D N 1.591 121.946 120.400 -0.076 0.000 2.446 25 D HA 0.123 4.790 4.640 0.046 0.000 0.251 25 D C 1.173 177.447 176.300 -0.043 0.000 1.137 25 D CA -0.388 53.579 54.000 -0.056 0.000 0.890 25 D CB 1.485 42.259 40.800 -0.044 0.000 1.071 25 D HN 0.579 nan 8.370 nan 0.000 0.528 26 T N -0.192 114.338 114.554 -0.040 0.000 3.007 26 T HA -0.000 4.378 4.350 0.046 0.000 0.270 26 T C 1.733 176.420 174.700 -0.022 0.000 1.107 26 T CA 0.694 62.778 62.100 -0.028 0.000 1.118 26 T CB -0.014 68.841 68.868 -0.022 0.000 0.889 26 T HN 0.310 nan 8.240 nan 0.000 0.506 27 G N 0.659 109.445 108.800 -0.022 0.000 2.920 27 G HA2 0.488 4.476 3.960 0.046 0.000 0.208 27 G HA3 0.488 4.476 3.960 0.046 0.000 0.208 27 G C 0.370 175.258 174.900 -0.020 0.000 1.159 27 G CA 0.020 45.109 45.100 -0.019 0.000 0.784 27 G HN 0.832 nan 8.290 nan 0.000 0.535 28 A N 0.181 122.988 122.820 -0.022 0.000 2.303 28 A HA 0.546 4.894 4.320 0.046 0.000 0.320 28 A C 0.554 178.126 177.584 -0.020 0.000 1.192 28 A CA -0.526 51.497 52.037 -0.023 0.000 0.821 28 A CB 1.026 20.010 19.000 -0.026 0.000 1.188 28 A HN 0.024 nan 8.150 nan 0.000 0.492 29 D N 0.706 121.095 120.400 -0.018 0.000 2.219 29 D HA 0.006 4.673 4.640 0.046 0.000 0.205 29 D C 0.667 176.957 176.300 -0.017 0.000 0.970 29 D CA 1.948 55.938 54.000 -0.016 0.000 0.851 29 D CB 0.385 41.176 40.800 -0.015 0.000 0.943 29 D HN 0.533 nan 8.370 nan 0.000 0.488 30 T N -1.234 113.308 114.554 -0.020 0.000 2.883 30 T HA 0.368 4.746 4.350 0.046 0.000 0.301 30 T C -1.025 173.661 174.700 -0.023 0.000 1.158 30 T CA -0.605 61.483 62.100 -0.020 0.000 1.007 30 T CB 1.585 70.441 68.868 -0.021 0.000 1.186 30 T HN -0.273 nan 8.240 nan 0.000 0.499 31 S N 1.315 117.002 115.700 -0.021 0.000 2.562 31 S HA 0.671 5.169 4.470 0.046 0.000 0.275 31 S C -0.731 173.851 174.600 -0.029 0.000 1.281 31 S CA -0.597 57.591 58.200 -0.020 0.000 1.045 31 S CB 1.070 64.264 63.200 -0.011 0.000 0.962 31 S HN 0.571 nan 8.310 nan 0.000 0.503 32 V N 3.823 123.719 119.914 -0.031 0.000 2.623 32 V HA 0.384 4.532 4.120 0.046 0.000 0.304 32 V C -0.805 175.270 176.094 -0.032 0.000 1.054 32 V CA -0.783 61.486 62.300 -0.052 0.000 0.882 32 V CB 1.716 33.501 31.823 -0.064 0.000 1.002 32 V HN 0.661 nan 8.190 nan 0.000 0.424 33 L N 4.803 126.005 121.223 -0.036 0.000 2.334 33 L HA 0.656 5.023 4.340 0.046 0.000 0.277 33 L C 0.929 177.784 176.870 -0.025 0.000 1.075 33 L CA 0.518 55.375 54.840 0.027 0.000 0.804 33 L CB 1.813 43.911 42.059 0.065 0.000 1.174 33 L HN 0.952 nan 8.230 nan 0.000 0.438 34 T N 0.135 114.671 114.554 -0.030 0.000 2.900 34 T HA 0.092 4.469 4.350 0.046 0.000 0.307 34 T C 1.198 175.891 174.700 -0.011 0.000 1.065 34 T CA 0.079 62.122 62.100 -0.096 0.000 1.105 34 T CB 0.333 69.062 68.868 -0.231 0.000 0.979 34 T HN 0.708 nan 8.240 nan 0.000 0.544 35 T N 1.868 116.415 114.554 -0.012 0.000 2.788 35 T HA -0.053 4.325 4.350 0.046 0.000 0.268 35 T C 2.375 177.169 174.700 0.157 0.000 1.044 35 T CA 1.301 63.457 62.100 0.092 0.000 1.139 35 T CB -0.733 68.181 68.868 0.077 0.000 0.867 35 T HN 0.819 nan 8.240 nan 0.000 0.454 36 A N 1.160 124.017 122.820 0.062 0.000 1.877 36 A HA -0.168 4.180 4.320 0.046 0.000 0.216 36 A C 1.959 179.638 177.584 0.159 0.000 1.186 36 A CA 1.663 53.739 52.037 0.065 0.000 0.620 36 A CB -0.944 18.046 19.000 -0.017 0.000 0.822 36 A HN 0.683 nan 8.150 nan 0.000 0.443 37 H N -3.330 115.780 119.070 0.067 0.000 2.357 37 H HA -0.162 4.421 4.556 0.045 0.000 0.301 37 H C 2.049 177.423 175.328 0.076 0.000 1.082 37 H CA 1.544 57.624 56.048 0.054 0.000 1.342 37 H CB -0.171 29.619 29.762 0.046 0.000 1.389 37 H HN 0.677 nan 8.280 nan 0.000 0.511 38 Y N 2.065 122.457 120.300 0.154 0.000 2.207 38 Y HA -0.226 4.351 4.550 0.045 0.000 0.287 38 Y C 1.641 177.607 175.900 0.110 0.000 1.156 38 Y CA 1.680 59.854 58.100 0.124 0.000 1.182 38 Y CB -0.440 38.101 38.460 0.136 0.000 0.979 38 Y HN 0.162 nan 8.280 nan 0.000 0.521 39 N N -0.462 118.262 118.700 0.040 0.000 2.459 39 N HA -0.064 4.704 4.740 0.046 0.000 0.181 39 N C 1.388 176.852 175.510 -0.076 0.000 1.046 39 N CA 0.448 53.471 53.050 -0.044 0.000 0.904 39 N CB -0.057 38.479 38.487 0.082 0.000 0.964 39 N HN 0.327 nan 8.380 nan 0.000 0.444 40 R N 0.349 120.826 120.500 -0.038 0.000 2.334 40 R HA 0.217 4.585 4.340 0.046 0.000 0.216 40 R C -0.050 176.187 176.300 -0.105 0.000 0.905 40 R CA -0.178 55.891 56.100 -0.052 0.000 1.064 40 R CB 0.305 30.601 30.300 -0.007 0.000 1.046 40 R HN 0.125 nan 8.270 nan 0.000 0.508 41 L N 1.594 122.734 121.223 -0.139 0.000 2.514 41 L HA -0.058 4.310 4.340 0.046 0.000 0.280 41 L C 1.329 178.081 176.870 -0.196 0.000 1.223 41 L CA 0.418 55.170 54.840 -0.147 0.000 0.864 41 L CB 0.473 42.443 42.059 -0.149 0.000 1.118 41 L HN 0.089 nan 8.230 nan 0.000 0.494 42 K N 2.420 122.670 120.400 -0.250 0.000 2.097 42 K HA -0.072 4.276 4.320 0.046 0.000 0.205 42 K C -0.555 175.652 176.600 -0.654 0.000 1.050 42 K CA 1.301 57.306 56.287 -0.470 0.000 0.938 42 K CB 0.024 32.169 32.500 -0.592 0.000 0.718 42 K HN 0.324 nan 8.250 nan 0.000 0.442 43 Y N -0.256 120.017 120.300 -0.044 0.000 2.477 43 Y HA 0.441 5.018 4.550 0.045 0.000 0.347 43 Y C -0.336 175.538 175.900 -0.043 0.000 0.981 43 Y CA -1.127 56.953 58.100 -0.033 0.000 1.033 43 Y CB 1.820 40.277 38.460 -0.005 0.000 1.245 43 Y HN -0.263 nan 8.280 nan 0.000 0.455 44 R N 0.404 120.983 120.500 0.132 0.000 2.686 44 R HA 0.719 5.086 4.340 0.046 0.000 0.283 44 R C -0.118 176.266 176.300 0.141 0.000 0.978 44 R CA -0.882 55.266 56.100 0.080 0.000 0.897 44 R CB 2.364 32.624 30.300 -0.067 0.000 1.192 44 R HN 0.925 nan 8.270 nan 0.000 0.457 45 G N 0.212 109.127 108.800 0.190 0.000 2.642 45 G HA2 0.563 4.550 3.960 0.046 0.000 0.291 45 G HA3 0.563 4.550 3.960 0.046 0.000 0.291 45 G C -0.435 174.563 174.900 0.164 0.000 1.345 45 G CA -0.571 44.630 45.100 0.168 0.000 1.043 45 G HN 0.663 nan 8.290 nan 0.000 0.528 46 R N -0.399 120.157 120.500 0.093 0.000 2.784 46 R HA 0.410 4.778 4.340 0.046 0.000 0.266 46 R C 0.183 176.396 176.300 -0.144 0.000 1.044 46 R CA 0.312 56.352 56.100 -0.100 0.000 1.151 46 R CB -0.340 29.802 30.300 -0.264 0.000 1.037 46 R HN 0.608 nan 8.270 nan 0.000 0.478 47 K N 0.876 121.078 120.400 -0.331 0.000 2.235 47 K HA 0.423 4.771 4.320 0.046 0.000 0.266 47 K C -1.419 174.928 176.600 -0.421 0.000 0.980 47 K CA -0.159 55.952 56.287 -0.293 0.000 0.849 47 K CB 1.371 33.480 32.500 -0.652 0.000 1.098 47 K HN 0.637 nan 8.250 nan 0.000 0.445 48 Y N 1.283 121.627 120.300 0.074 0.000 2.360 48 Y HA 0.202 4.780 4.550 0.046 0.000 0.337 48 Y C 0.409 176.363 175.900 0.090 0.000 1.039 48 Y CA -0.906 57.228 58.100 0.057 0.000 1.109 48 Y CB 1.576 40.073 38.460 0.062 0.000 1.201 48 Y HN 0.465 nan 8.280 nan 0.000 0.458 49 Q N 1.557 121.456 119.800 0.164 0.000 2.352 49 Q HA 0.501 4.869 4.340 0.046 0.000 0.260 49 Q C -0.035 176.051 176.000 0.144 0.000 0.976 49 Q CA 0.151 56.032 55.803 0.130 0.000 0.881 49 Q CB 0.900 29.678 28.738 0.067 0.000 1.235 49 Q HN 0.893 nan 8.270 nan 0.000 0.419 50 G N 0.226 109.102 108.800 0.127 0.000 2.932 50 G HA2 0.473 4.461 3.960 0.046 0.000 0.283 50 G HA3 0.473 4.461 3.960 0.046 0.000 0.283 50 G C -0.665 174.266 174.900 0.051 0.000 1.336 50 G CA -0.209 44.940 45.100 0.081 0.000 1.056 50 G HN 0.709 nan 8.290 nan 0.000 0.522 51 T N -2.937 111.635 114.554 0.030 0.000 3.308 51 T HA 0.537 4.914 4.350 0.046 0.000 0.270 51 T C 0.951 175.656 174.700 0.007 0.000 0.992 51 T CA 0.699 62.810 62.100 0.019 0.000 0.931 51 T CB -0.320 68.557 68.868 0.014 0.000 1.142 51 T HN 2.293 nan 8.240 nan 0.000 0.525 52 G N 1.770 110.571 108.800 0.002 0.000 2.860 52 G HA2 -0.011 3.977 3.960 0.046 0.000 0.553 52 G HA3 -0.011 3.977 3.960 0.046 0.000 0.553 52 G C -0.530 174.360 174.900 -0.016 0.000 1.439 52 G CA -0.346 44.748 45.100 -0.009 0.000 0.879 52 G HN 1.388 nan 8.290 nan 0.000 0.545 53 I N -2.664 117.893 120.570 -0.021 0.000 3.095 53 I HA 0.955 5.152 4.170 0.046 0.000 0.310 53 I C 0.400 176.505 176.117 -0.020 0.000 1.196 53 I CA -0.823 60.463 61.300 -0.023 0.000 0.985 53 I CB 2.097 40.077 38.000 -0.032 0.000 1.250 53 I HN 1.400 nan 8.210 nan 0.000 0.446 54 G N 0.353 109.142 108.800 -0.018 0.000 2.533 54 G HA2 0.834 4.822 3.960 0.046 0.000 0.304 54 G HA3 0.834 4.822 3.960 0.046 0.000 0.304 54 G C -0.916 173.974 174.900 -0.017 0.000 1.263 54 G CA -0.535 44.556 45.100 -0.016 0.000 0.964 54 G HN 1.166 nan 8.290 nan 0.000 0.479 55 G N -1.470 107.320 108.800 -0.016 0.000 2.664 55 G HA2 0.527 4.514 3.960 0.046 0.000 0.303 55 G HA3 0.527 4.514 3.960 0.046 0.000 0.303 55 G C -1.275 173.617 174.900 -0.013 0.000 1.243 55 G CA -0.403 44.688 45.100 -0.016 0.000 0.826 55 G HN 0.936 nan 8.290 nan 0.000 0.498 56 V N 1.130 121.036 119.914 -0.013 0.000 2.555 56 V HA 0.500 4.648 4.120 0.046 0.000 0.286 56 V C 1.518 177.605 176.094 -0.011 0.000 1.044 56 V CA 1.892 64.185 62.300 -0.011 0.000 1.026 56 V CB 0.322 32.139 31.823 -0.011 0.000 0.981 56 V HN 2.240 nan 8.190 nan 0.000 0.480 57 G N 3.037 111.831 108.800 -0.010 0.000 2.376 57 G HA2 0.206 4.194 3.960 0.046 0.000 0.208 57 G HA3 0.206 4.194 3.960 0.046 0.000 0.208 57 G C 0.695 175.590 174.900 -0.009 0.000 1.032 57 G CA -0.019 45.075 45.100 -0.009 0.000 0.641 57 G HN 2.177 nan 8.290 nan 0.000 0.503 58 G N -0.404 108.390 108.800 -0.010 0.000 2.293 58 G HA2 0.356 4.344 3.960 0.046 0.000 0.282 58 G HA3 0.356 4.344 3.960 0.046 0.000 0.282 58 G C -1.196 173.697 174.900 -0.011 0.000 1.299 58 G CA 0.087 45.181 45.100 -0.009 0.000 1.018 58 G HN 0.899 nan 8.290 nan 0.000 0.478 59 N N -0.945 117.749 118.700 -0.009 0.000 2.492 59 N HA 0.694 5.461 4.740 0.046 0.000 0.289 59 N C -0.873 174.630 175.510 -0.012 0.000 1.133 59 N CA -0.258 52.786 53.050 -0.011 0.000 0.961 59 N CB 2.108 40.590 38.487 -0.007 0.000 1.186 59 N HN 0.625 nan 8.380 nan 0.000 0.493 60 V N 0.621 120.526 119.914 -0.015 0.000 2.841 60 V HA 0.189 4.336 4.120 0.046 0.000 0.310 60 V C -0.453 175.631 176.094 -0.017 0.000 1.090 60 V CA -0.771 61.518 62.300 -0.017 0.000 0.930 60 V CB 2.318 34.126 31.823 -0.025 0.000 1.014 60 V HN 0.592 nan 8.190 nan 0.000 0.425 61 E N 2.108 122.304 120.200 -0.008 0.000 2.398 61 E HA 0.464 4.842 4.350 0.046 0.000 0.263 61 E C -0.338 176.255 176.600 -0.013 0.000 1.046 61 E CA 0.088 56.490 56.400 0.003 0.000 0.908 61 E CB 1.116 30.830 29.700 0.022 0.000 0.963 61 E HN 0.842 nan 8.360 nan 0.000 0.431 62 T N -0.619 113.932 114.554 -0.005 0.000 2.865 62 T HA 0.670 5.048 4.350 0.046 0.000 0.294 62 T C -0.736 173.983 174.700 0.032 0.000 1.119 62 T CA -0.977 61.085 62.100 -0.063 0.000 1.007 62 T CB 0.786 69.604 68.868 -0.084 0.000 1.225 62 T HN 0.394 nan 8.240 nan 0.000 0.515 63 F N -0.842 119.074 119.950 -0.056 0.000 2.640 63 F HA 0.894 5.450 4.527 0.048 0.000 0.324 63 F C -0.288 175.495 175.800 -0.028 0.000 1.077 63 F CA -1.206 56.767 58.000 -0.045 0.000 0.965 63 F CB 1.398 40.348 39.000 -0.084 0.000 1.351 63 F HN 0.853 nan 8.300 nan 0.000 0.487 64 S N -0.006 115.873 115.700 0.298 0.000 2.607 64 S HA 0.827 5.325 4.470 0.046 0.000 0.303 64 S C -0.904 173.933 174.600 0.395 0.000 1.086 64 S CA -0.504 57.812 58.200 0.194 0.000 0.995 64 S CB 1.789 65.070 63.200 0.134 0.000 1.084 64 S HN 1.097 nan 8.310 nan 0.000 0.507 65 T N 2.175 116.896 114.554 0.278 0.000 2.956 65 T HA 0.636 5.013 4.350 0.046 0.000 0.312 65 T C -3.244 171.613 174.700 0.261 0.000 1.151 65 T CA -1.556 60.759 62.100 0.359 0.000 1.024 65 T CB 1.776 70.881 68.868 0.395 0.000 1.140 65 T HN 0.577 nan 8.240 nan 0.000 0.473 66 P HA 0.464 nan 4.420 nan 0.000 0.280 66 P C -0.848 176.547 177.300 0.159 0.000 1.244 66 P CA -0.312 62.891 63.100 0.170 0.000 0.784 66 P CB 0.980 32.780 31.700 0.167 0.000 0.913 67 V N -0.269 119.715 119.914 0.116 0.000 3.159 67 V HA 0.758 4.905 4.120 0.046 0.000 0.308 67 V C -0.729 175.411 176.094 0.077 0.000 1.190 67 V CA -0.696 61.668 62.300 0.106 0.000 1.037 67 V CB 1.938 33.822 31.823 0.101 0.000 1.060 67 V HN 0.409 nan 8.190 nan 0.000 0.437 68 T N 3.380 117.978 114.554 0.073 0.000 2.786 68 T HA 0.749 5.126 4.350 0.046 0.000 0.283 68 T C -0.567 174.156 174.700 0.039 0.000 0.992 68 T CA 0.015 62.151 62.100 0.060 0.000 0.954 68 T CB 0.943 69.853 68.868 0.070 0.000 0.934 68 T HN 0.642 nan 8.240 nan 0.000 0.440 69 I N 2.931 123.513 120.570 0.019 0.000 2.404 69 I HA 0.630 4.828 4.170 0.046 0.000 0.293 69 I C 0.292 176.371 176.117 -0.063 0.000 0.992 69 I CA -0.629 60.665 61.300 -0.010 0.000 1.149 69 I CB 1.395 39.394 38.000 -0.002 0.000 1.315 69 I HN 0.584 nan 8.210 nan 0.000 0.446 70 K N 4.812 125.152 120.400 -0.100 0.000 2.292 70 K HA 0.925 5.273 4.320 0.046 0.000 0.257 70 K C -0.821 175.706 176.600 -0.120 0.000 0.940 70 K CA -0.788 55.379 56.287 -0.199 0.000 0.811 70 K CB 1.990 34.334 32.500 -0.261 0.000 1.120 70 K HN 0.541 nan 8.250 nan 0.000 0.428 71 K N 0.735 121.070 120.400 -0.109 0.000 2.639 71 K HA 0.336 4.684 4.320 0.046 0.000 0.279 71 K C -0.880 175.700 176.600 -0.035 0.000 0.976 71 K CA -0.326 55.930 56.287 -0.052 0.000 0.861 71 K CB 1.044 33.529 32.500 -0.025 0.000 1.436 71 K HN 0.632 nan 8.250 nan 0.000 0.400 72 K N 1.836 122.229 120.400 -0.011 0.000 2.975 72 K HA -0.240 4.108 4.320 0.046 0.000 0.257 72 K C 0.377 176.982 176.600 0.009 0.000 1.005 72 K CA 1.201 57.491 56.287 0.005 0.000 0.738 72 K CB -1.747 30.761 32.500 0.014 0.000 1.236 72 K HN 1.190 nan 8.250 nan 0.000 0.483 73 G N -0.041 108.757 108.800 -0.002 0.000 2.187 73 G HA2 -0.370 3.618 3.960 0.046 0.000 0.261 73 G HA3 -0.370 3.618 3.960 0.046 0.000 0.261 73 G C 0.032 174.974 174.900 0.070 0.000 1.000 73 G CA 1.084 46.202 45.100 0.031 0.000 0.718 73 G HN 0.464 nan 8.290 nan 0.000 0.519 74 R N -0.938 119.571 120.500 0.015 0.000 2.598 74 R HA 0.630 4.997 4.340 0.046 0.000 0.279 74 R C -0.830 175.465 176.300 -0.009 0.000 0.984 74 R CA -0.802 55.341 56.100 0.071 0.000 0.999 74 R CB 0.777 31.101 30.300 0.040 0.000 1.114 74 R HN 0.360 nan 8.270 nan 0.000 0.493 75 H N 1.200 120.277 119.070 0.012 0.000 2.792 75 H HA 0.336 4.920 4.556 0.047 0.000 0.298 75 H C -0.706 174.629 175.328 0.012 0.000 1.042 75 H CA -0.270 55.786 56.048 0.013 0.000 1.300 75 H CB 0.523 30.292 29.762 0.010 0.000 1.431 75 H HN 0.291 nan 8.280 nan 0.000 0.496 76 I N 3.127 123.736 120.570 0.065 0.000 2.336 76 I HA 0.246 4.444 4.170 0.046 0.000 0.292 76 I C -0.331 175.816 176.117 0.051 0.000 0.991 76 I CA -0.696 60.635 61.300 0.053 0.000 1.227 76 I CB 1.038 39.054 38.000 0.027 0.000 1.366 76 I HN 0.280 nan 8.210 nan 0.000 0.466 77 K N 4.286 124.715 120.400 0.049 0.000 2.316 77 K HA 0.608 4.956 4.320 0.046 0.000 0.267 77 K C -0.346 176.273 176.600 0.031 0.000 1.025 77 K CA -0.346 55.968 56.287 0.044 0.000 0.896 77 K CB 1.746 34.270 32.500 0.041 0.000 1.124 77 K HN 0.577 nan 8.250 nan 0.000 0.451 78 T N 0.997 115.571 114.554 0.034 0.000 2.626 78 T HA 0.472 4.850 4.350 0.046 0.000 0.299 78 T C -1.262 173.457 174.700 0.031 0.000 1.181 78 T CA -0.836 61.277 62.100 0.022 0.000 1.053 78 T CB 0.872 69.750 68.868 0.017 0.000 1.566 78 T HN 0.447 nan 8.240 nan 0.000 0.486 79 R N 0.835 121.347 120.500 0.020 0.000 2.589 79 R HA 0.705 5.073 4.340 0.046 0.000 0.293 79 R C -0.773 175.544 176.300 0.028 0.000 0.963 79 R CA -0.647 55.472 56.100 0.031 0.000 0.905 79 R CB 1.754 32.055 30.300 0.003 0.000 1.144 79 R HN 0.563 nan 8.270 nan 0.000 0.459 80 M N 2.850 122.474 119.600 0.039 0.000 2.530 80 M HA 0.423 4.931 4.480 0.046 0.000 0.307 80 M C -0.676 175.608 176.300 -0.026 0.000 1.161 80 M CA -0.820 54.487 55.300 0.011 0.000 0.903 80 M CB 2.350 34.963 32.600 0.022 0.000 1.711 80 M HN 0.271 nan 8.290 nan 0.000 0.451 81 L N 1.602 122.783 121.223 -0.069 0.000 2.439 81 L HA 0.581 4.949 4.340 0.046 0.000 0.261 81 L C -0.664 176.046 176.870 -0.268 0.000 1.153 81 L CA -0.844 53.902 54.840 -0.156 0.000 0.808 81 L CB 0.929 42.914 42.059 -0.123 0.000 1.126 81 L HN 0.368 nan 8.230 nan 0.000 0.460 82 V N 0.983 120.572 119.914 -0.542 0.000 2.588 82 V HA 0.864 5.012 4.120 0.046 0.000 0.304 82 V C -0.190 175.560 176.094 -0.574 0.000 1.042 82 V CA -0.426 61.449 62.300 -0.710 0.000 0.877 82 V CB 1.446 32.377 31.823 -1.486 0.000 0.996 82 V HN 0.927 nan 8.190 nan 0.000 0.425 83 A N 2.780 125.413 122.820 -0.311 0.000 2.612 83 A HA 0.677 5.025 4.320 0.046 0.000 0.293 83 A C -1.376 176.143 177.584 -0.109 0.000 1.075 83 A CA -0.687 51.238 52.037 -0.187 0.000 0.680 83 A CB 1.483 20.401 19.000 -0.136 0.000 1.279 83 A HN 0.655 nan 8.150 nan 0.000 0.411 84 D N 2.163 122.524 120.400 -0.064 0.000 2.551 84 D HA 0.358 5.026 4.640 0.046 0.000 0.223 84 D C 0.168 176.438 176.300 -0.049 0.000 1.144 84 D CA 0.628 54.602 54.000 -0.045 0.000 1.025 84 D CB -0.249 40.539 40.800 -0.021 0.000 1.085 84 D HN 0.578 nan 8.370 nan 0.000 0.506 85 I N -2.193 118.338 120.570 -0.065 0.000 2.910 85 I HA 0.487 4.685 4.170 0.046 0.000 0.310 85 I C -1.815 174.261 176.117 -0.069 0.000 1.043 85 I CA -2.405 58.859 61.300 -0.060 0.000 1.053 85 I CB 1.910 39.874 38.000 -0.059 0.000 1.242 85 I HN -0.271 nan 8.210 nan 0.000 0.452 86 P HA 0.047 nan 4.420 nan 0.000 0.221 86 P C 0.121 177.373 177.300 -0.079 0.000 1.150 86 P CA 0.686 63.749 63.100 -0.061 0.000 0.800 86 P CB 0.284 31.960 31.700 -0.041 0.000 0.787 87 V N -2.476 117.392 119.914 -0.077 0.000 3.178 87 V HA 0.353 4.501 4.120 0.046 0.000 0.302 87 V C -1.089 174.973 176.094 -0.054 0.000 1.262 87 V CA -0.685 61.572 62.300 -0.072 0.000 1.030 87 V CB 2.319 34.123 31.823 -0.030 0.000 1.074 87 V HN -0.245 nan 8.190 nan 0.000 0.438 88 T N 5.421 119.975 114.554 0.001 0.000 2.817 88 T HA 0.602 4.980 4.350 0.046 0.000 0.293 88 T C -0.338 174.381 174.700 0.031 0.000 0.964 88 T CA 0.199 62.333 62.100 0.056 0.000 1.085 88 T CB 0.263 69.266 68.868 0.225 0.000 0.921 88 T HN 0.447 nan 8.240 nan 0.000 0.502 89 I N 3.561 124.135 120.570 0.006 0.000 2.509 89 I HA 0.340 4.538 4.170 0.046 0.000 0.293 89 I C -1.002 175.108 176.117 -0.012 0.000 1.020 89 I CA -1.040 60.253 61.300 -0.011 0.000 1.088 89 I CB 1.949 39.935 38.000 -0.023 0.000 1.267 89 I HN 0.259 nan 8.210 nan 0.000 0.430 90 L N 5.402 126.612 121.223 -0.021 0.000 2.257 90 L HA 0.538 4.906 4.340 0.046 0.000 0.290 90 L C 0.596 177.448 176.870 -0.030 0.000 1.044 90 L CA 0.261 55.087 54.840 -0.023 0.000 0.810 90 L CB 0.929 42.971 42.059 -0.029 0.000 1.193 90 L HN 0.660 nan 8.230 nan 0.000 0.425 91 G N 3.039 111.825 108.800 -0.024 0.000 2.583 91 G HA2 0.324 4.311 3.960 0.046 0.000 0.280 91 G HA3 0.324 4.311 3.960 0.046 0.000 0.280 91 G C 0.865 175.752 174.900 -0.021 0.000 1.376 91 G CA -0.498 44.587 45.100 -0.025 0.000 1.043 91 G HN 0.595 nan 8.290 nan 0.000 0.538 92 R N -0.155 120.334 120.500 -0.018 0.000 2.105 92 R HA -0.111 4.257 4.340 0.046 0.000 0.239 92 R C 2.259 178.553 176.300 -0.011 0.000 1.135 92 R CA 1.766 57.858 56.100 -0.014 0.000 0.967 92 R CB -0.226 30.067 30.300 -0.012 0.000 0.861 92 R HN 0.718 nan 8.270 nan 0.000 0.442 93 D N 0.901 121.294 120.400 -0.010 0.000 2.092 93 D HA -0.202 4.466 4.640 0.046 0.000 0.193 93 D C 1.813 178.110 176.300 -0.005 0.000 0.994 93 D CA 1.439 55.435 54.000 -0.007 0.000 0.828 93 D CB -0.544 40.252 40.800 -0.008 0.000 0.963 93 D HN 0.272 nan 8.370 nan 0.000 0.450 94 I N -0.054 120.512 120.570 -0.006 0.000 2.406 94 I HA -0.100 4.097 4.170 0.046 0.000 0.249 94 I C 2.578 178.692 176.117 -0.005 0.000 1.122 94 I CA 0.245 61.543 61.300 -0.004 0.000 1.431 94 I CB -0.056 37.942 38.000 -0.004 0.000 1.087 94 I HN -0.047 nan 8.210 nan 0.000 0.424 95 L N 0.277 121.494 121.223 -0.010 0.000 2.042 95 L HA -0.288 4.080 4.340 0.046 0.000 0.210 95 L C 2.668 179.537 176.870 -0.003 0.000 1.076 95 L CA 1.570 56.404 54.840 -0.011 0.000 0.749 95 L CB -0.595 41.452 42.059 -0.019 0.000 0.893 95 L HN 0.382 nan 8.230 nan 0.000 0.432 96 Q N -0.110 119.689 119.800 -0.002 0.000 2.079 96 Q HA -0.224 4.143 4.340 0.046 0.000 0.200 96 Q C 1.745 177.749 176.000 0.005 0.000 0.974 96 Q CA 1.684 57.488 55.803 0.002 0.000 0.840 96 Q CB 0.108 28.846 28.738 0.000 0.000 0.898 96 Q HN 0.454 nan 8.270 nan 0.000 0.430 97 D N 0.405 120.808 120.400 0.005 0.000 2.144 97 D HA -0.132 4.536 4.640 0.046 0.000 0.199 97 D C 1.707 178.014 176.300 0.012 0.000 0.984 97 D CA 0.927 54.933 54.000 0.009 0.000 0.834 97 D CB -0.028 40.778 40.800 0.010 0.000 0.955 97 D HN 0.295 nan 8.370 nan 0.000 0.465 98 L N -0.743 120.486 121.223 0.010 0.000 2.554 98 L HA 0.130 4.498 4.340 0.046 0.000 0.226 98 L C 1.463 178.343 176.870 0.017 0.000 1.137 98 L CA 0.481 55.329 54.840 0.013 0.000 0.863 98 L CB 0.002 42.067 42.059 0.010 0.000 0.985 98 L HN 0.146 nan 8.230 nan 0.000 0.451 99 G N -0.068 108.741 108.800 0.015 0.000 2.141 99 G HA2 -0.255 3.733 3.960 0.046 0.000 0.242 99 G HA3 -0.255 3.733 3.960 0.046 0.000 0.242 99 G C 0.382 175.294 174.900 0.021 0.000 0.982 99 G CA -0.003 45.108 45.100 0.017 0.000 0.662 99 G HN 0.482 nan 8.290 nan 0.000 0.527 100 A N 0.030 122.862 122.820 0.019 0.000 2.407 100 A HA 0.673 5.021 4.320 0.046 0.000 0.248 100 A C 0.557 178.153 177.584 0.020 0.000 1.082 100 A CA 1.026 53.078 52.037 0.025 0.000 0.785 100 A CB 0.440 19.446 19.000 0.012 0.000 1.020 100 A HN 1.471 nan 8.150 nan 0.000 0.489 101 K N 1.053 121.470 120.400 0.028 0.000 2.502 101 K HA 0.680 5.028 4.320 0.046 0.000 0.257 101 K C -1.884 174.732 176.600 0.027 0.000 0.938 101 K CA -0.810 55.490 56.287 0.022 0.000 0.819 101 K CB 1.523 34.036 32.500 0.021 0.000 1.333 101 K HN 0.451 nan 8.250 nan 0.000 0.434 102 L N 2.757 123.991 121.223 0.018 0.000 2.296 102 L HA 0.474 4.842 4.340 0.046 0.000 0.286 102 L C -1.474 175.407 176.870 0.018 0.000 1.023 102 L CA -0.479 54.373 54.840 0.020 0.000 0.812 102 L CB 1.864 43.929 42.059 0.010 0.000 1.223 102 L HN 0.580 nan 8.230 nan 0.000 0.421 103 V N 6.296 126.224 119.914 0.022 0.000 2.448 103 V HA 0.501 4.648 4.120 0.046 0.000 0.295 103 V C 0.019 176.122 176.094 0.016 0.000 1.025 103 V CA -0.590 61.721 62.300 0.018 0.000 0.859 103 V CB 1.464 33.299 31.823 0.020 0.000 0.988 103 V HN 0.723 nan 8.190 nan 0.000 0.431 104 L N 0.000 121.230 121.223 0.012 0.000 2.949 104 L HA 0.000 4.368 4.340 0.046 0.000 0.249 104 L CA 0.000 54.846 54.840 0.010 0.000 0.813 104 L CB 0.000 42.064 42.059 0.008 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502