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 2xtg_1_0 DATA FIRST_RESID 2 DATA SEQUENCE AHKKGLGSTR NGRDSQAKRL GVKRYEGQVV RAGNILVRQR GTRFKPGKNV DATA SEQUENCE GMGRDFTLFA LVDGVVEFQD RGRLGRYVHV RPLA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.622 177.584 0.064 0.000 1.274 2 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 2 A CB 0.000 18.958 19.000 -0.070 0.000 0.831 3 H N 0.239 119.309 119.070 0.000 0.000 2.609 3 H HA 0.473 5.029 4.556 0.000 0.000 0.344 3 H C -0.602 174.726 175.328 0.000 0.000 1.040 3 H CA -0.556 55.492 56.048 0.000 0.000 1.216 3 H CB 1.820 31.582 29.762 0.000 0.000 1.529 3 H HN 0.274 nan 8.280 nan 0.000 0.519 4 K N 4.280 124.737 120.400 0.095 0.000 2.449 4 K HA 0.207 4.528 4.320 0.001 0.000 0.257 4 K C -0.454 176.147 176.600 0.002 0.000 0.989 4 K CA -0.803 55.508 56.287 0.041 0.000 0.916 4 K CB 0.631 33.151 32.500 0.033 0.000 1.136 4 K HN 0.414 nan 8.250 nan 0.000 0.439 5 K N 1.401 121.802 120.400 0.001 0.000 2.286 5 K HA 0.076 4.396 4.320 0.001 0.000 0.256 5 K C 0.357 176.948 176.600 -0.015 0.000 0.999 5 K CA -0.017 56.261 56.287 -0.015 0.000 0.908 5 K CB 0.672 33.169 32.500 -0.005 0.000 0.981 5 K HN 0.845 nan 8.250 nan 0.000 0.500 6 G N 2.165 110.953 108.800 -0.020 0.000 2.358 6 G HA2 0.301 4.261 3.960 0.001 0.000 0.273 6 G HA3 0.301 4.261 3.960 0.001 0.000 0.273 6 G C 0.075 174.970 174.900 -0.009 0.000 1.215 6 G CA -0.406 44.684 45.100 -0.016 0.000 0.910 6 G HN 0.335 nan 8.290 nan 0.000 0.467 7 L N 1.968 123.187 121.223 -0.006 0.000 2.431 7 L HA 0.654 4.995 4.340 0.001 0.000 0.260 7 L C 1.298 178.166 176.870 -0.004 0.000 1.098 7 L CA -0.872 53.966 54.840 -0.004 0.000 0.800 7 L CB 1.272 43.330 42.059 -0.001 0.000 1.210 7 L HN 0.595 nan 8.230 nan 0.000 0.465 8 G N -0.376 108.423 108.800 -0.002 0.000 2.606 8 G HA2 0.509 4.469 3.960 0.001 0.000 0.262 8 G HA3 0.509 4.469 3.960 0.001 0.000 0.262 8 G C -0.805 174.094 174.900 -0.002 0.000 1.394 8 G CA -0.192 44.907 45.100 -0.002 0.000 1.044 8 G HN 0.556 nan 8.290 nan 0.000 0.553 9 S N -2.777 112.922 115.700 -0.002 0.000 2.685 9 S HA 0.773 5.243 4.470 0.001 0.000 0.282 9 S C -0.644 173.956 174.600 -0.001 0.000 1.159 9 S CA -0.479 57.721 58.200 -0.001 0.000 0.833 9 S CB 1.551 64.751 63.200 -0.001 0.000 1.151 9 S HN 0.742 nan 8.310 nan 0.000 0.485 10 T N 1.513 116.066 114.554 -0.000 0.000 2.930 10 T HA 0.609 4.960 4.350 0.001 0.000 0.290 10 T C -0.412 174.287 174.700 -0.000 0.000 1.052 10 T CA -0.848 61.252 62.100 -0.000 0.000 1.017 10 T CB 1.367 70.235 68.868 0.000 0.000 1.137 10 T HN 0.620 nan 8.240 nan 0.000 0.511 11 R N 0.553 121.053 120.500 -0.000 0.000 2.688 11 R HA 0.340 4.681 4.340 0.001 0.000 0.396 11 R C -0.060 176.240 176.300 0.000 0.000 1.081 11 R CA -0.168 55.932 56.100 -0.000 0.000 1.093 11 R CB -0.085 30.215 30.300 -0.000 0.000 1.338 11 R HN 0.587 nan 8.270 nan 0.000 0.613 12 N N -0.794 117.906 118.700 0.000 0.000 2.082 12 N HA 0.014 4.755 4.740 0.001 0.000 0.228 12 N C 0.964 176.475 175.510 0.001 0.000 1.341 12 N CA -0.200 52.850 53.050 0.000 0.000 0.873 12 N CB 1.388 39.875 38.487 0.000 0.000 1.137 12 N HN 0.197 nan 8.380 nan 0.000 0.505 13 G N 1.198 109.998 108.800 0.001 0.000 3.270 13 G HA2 -0.088 3.873 3.960 0.001 0.000 0.207 13 G HA3 -0.088 3.873 3.960 0.001 0.000 0.207 13 G C 0.210 175.111 174.900 0.001 0.000 1.249 13 G CA 0.386 45.487 45.100 0.001 0.000 1.214 13 G HN 0.190 nan 8.290 nan 0.000 0.502 14 R N -0.792 119.708 120.500 0.001 0.000 2.854 14 R HA 0.640 4.981 4.340 0.001 0.000 0.271 14 R C -1.710 174.591 176.300 0.001 0.000 0.994 14 R CA -0.878 55.223 56.100 0.001 0.000 0.945 14 R CB 1.993 32.294 30.300 0.001 0.000 1.194 14 R HN 0.114 nan 8.270 nan 0.000 0.476 15 D N -0.552 119.850 120.400 0.002 0.000 2.648 15 D HA 0.162 4.803 4.640 0.001 0.000 0.244 15 D C -1.392 174.909 176.300 0.002 0.000 1.244 15 D CA -0.252 53.749 54.000 0.002 0.000 0.772 15 D CB 2.487 43.288 40.800 0.002 0.000 1.379 15 D HN 0.287 nan 8.370 nan 0.000 0.428 16 S N 0.642 116.344 115.700 0.002 0.000 2.610 16 S HA 0.302 4.772 4.470 0.001 0.000 0.273 16 S C -0.289 174.314 174.600 0.004 0.000 1.274 16 S CA -0.351 57.851 58.200 0.003 0.000 1.023 16 S CB 1.026 64.228 63.200 0.003 0.000 0.962 16 S HN 0.381 nan 8.310 nan 0.000 0.523 17 Q N 2.304 122.107 119.800 0.005 0.000 2.263 17 Q HA 0.384 4.725 4.340 0.001 0.000 0.270 17 Q C -0.287 175.717 176.000 0.006 0.000 1.104 17 Q CA 0.111 55.917 55.803 0.006 0.000 0.909 17 Q CB 0.393 29.134 28.738 0.006 0.000 1.214 17 Q HN 0.688 nan 8.270 nan 0.000 0.400 18 A N 5.403 128.227 122.820 0.006 0.000 2.489 18 A HA 0.054 4.375 4.320 0.001 0.000 0.289 18 A C -0.033 177.556 177.584 0.008 0.000 1.216 18 A CA -0.027 52.014 52.037 0.007 0.000 0.883 18 A CB -0.356 18.648 19.000 0.007 0.000 1.110 18 A HN 0.709 nan 8.150 nan 0.000 0.523 19 K N 3.346 123.751 120.400 0.008 0.000 2.171 19 K HA 0.162 4.483 4.320 0.001 0.000 0.274 19 K C -0.335 176.271 176.600 0.010 0.000 1.110 19 K CA -0.555 55.738 56.287 0.010 0.000 0.952 19 K CB 0.025 32.532 32.500 0.011 0.000 1.309 19 K HN 0.614 nan 8.250 nan 0.000 0.414 20 R N 3.535 124.041 120.500 0.011 0.000 3.501 20 R HA -0.100 4.241 4.340 0.001 0.000 0.332 20 R C 0.156 176.461 176.300 0.010 0.000 0.776 20 R CA 0.440 56.547 56.100 0.011 0.000 1.007 20 R CB -0.622 29.685 30.300 0.012 0.000 0.929 20 R HN 0.503 nan 8.270 nan 0.000 0.372 21 L N 0.759 121.988 121.223 0.009 0.000 2.945 21 L HA 0.610 4.951 4.340 0.001 0.000 0.171 21 L C 1.241 178.114 176.870 0.004 0.000 1.669 21 L CA -0.044 54.801 54.840 0.007 0.000 1.963 21 L CB -0.088 41.976 42.059 0.008 0.000 2.719 21 L HN 0.772 nan 8.230 nan 0.000 0.570 22 G N -0.948 107.857 108.800 0.008 0.000 2.631 22 G HA2 -0.135 3.825 3.960 0.001 0.000 0.504 22 G HA3 -0.135 3.825 3.960 0.001 0.000 0.504 22 G C -1.116 173.753 174.900 -0.051 0.000 1.306 22 G CA -0.699 44.405 45.100 0.006 0.000 0.897 22 G HN 0.362 nan 8.290 nan 0.000 0.520 23 V N 1.451 121.299 119.914 -0.109 0.000 2.461 23 V HA 0.425 4.546 4.120 0.001 0.000 0.275 23 V C 1.122 177.050 176.094 -0.276 0.000 1.047 23 V CA -0.073 62.060 62.300 -0.278 0.000 0.955 23 V CB 1.532 33.129 31.823 -0.377 0.000 0.988 23 V HN 0.716 nan 8.190 nan 0.000 0.471 24 K N 3.068 123.323 120.400 -0.242 0.000 2.356 24 K HA 0.279 4.600 4.320 0.001 0.000 0.195 24 K C 0.640 177.124 176.600 -0.193 0.000 1.037 24 K CA 0.378 56.564 56.287 -0.168 0.000 1.014 24 K CB 0.288 32.738 32.500 -0.083 0.000 0.815 24 K HN 0.450 nan 8.250 nan 0.000 0.507 25 R N -0.802 119.526 120.500 -0.288 0.000 2.831 25 R HA 0.438 4.778 4.340 0.001 0.000 0.266 25 R C -0.853 175.258 176.300 -0.316 0.000 1.051 25 R CA -0.746 55.243 56.100 -0.185 0.000 0.943 25 R CB 0.906 31.191 30.300 -0.026 0.000 1.228 25 R HN -0.143 nan 8.270 nan 0.000 0.467 26 Y N -0.441 119.882 120.300 0.039 0.000 2.705 26 Y HA 0.332 4.883 4.550 0.001 0.000 0.332 26 Y C 0.080 175.985 175.900 0.009 0.000 1.157 26 Y CA -1.262 56.827 58.100 -0.019 0.000 1.091 26 Y CB 0.703 39.075 38.460 -0.146 0.000 1.301 26 Y HN 0.365 nan 8.280 nan 0.000 0.488 27 E N -0.281 120.000 120.200 0.135 0.000 2.392 27 E HA 0.427 4.777 4.350 0.001 0.000 0.259 27 E C 1.032 177.669 176.600 0.063 0.000 1.108 27 E CA 0.549 57.010 56.400 0.102 0.000 0.916 27 E CB 0.246 29.980 29.700 0.056 0.000 0.989 27 E HN 0.842 nan 8.360 nan 0.000 0.432 28 G N 0.560 109.391 108.800 0.050 0.000 2.205 28 G HA2 -0.323 3.638 3.960 0.001 0.000 0.261 28 G HA3 -0.323 3.638 3.960 0.001 0.000 0.261 28 G C -0.140 174.784 174.900 0.040 0.000 0.980 28 G CA 0.282 45.397 45.100 0.026 0.000 0.632 28 G HN 0.414 nan 8.290 nan 0.000 0.533 29 Q N 0.011 119.856 119.800 0.075 0.000 2.331 29 Q HA 0.580 4.920 4.340 0.001 0.000 0.267 29 Q C -0.024 176.020 176.000 0.074 0.000 1.006 29 Q CA -0.571 55.281 55.803 0.082 0.000 0.818 29 Q CB 2.991 31.806 28.738 0.128 0.000 1.276 29 Q HN 0.763 nan 8.270 nan 0.000 0.450 30 V N 0.448 120.396 119.914 0.056 0.000 2.472 30 V HA 0.864 4.985 4.120 0.001 0.000 0.290 30 V C -0.211 175.911 176.094 0.046 0.000 1.037 30 V CA -0.531 61.798 62.300 0.049 0.000 0.908 30 V CB 1.244 33.089 31.823 0.037 0.000 0.985 30 V HN 0.551 nan 8.190 nan 0.000 0.454 31 V N 2.325 122.266 119.914 0.045 0.000 3.130 31 V HA 0.736 4.857 4.120 0.001 0.000 0.310 31 V C -0.389 175.725 176.094 0.032 0.000 1.158 31 V CA -1.285 61.039 62.300 0.040 0.000 1.029 31 V CB 1.970 33.821 31.823 0.047 0.000 1.057 31 V HN 1.044 nan 8.190 nan 0.000 0.436 32 R N 1.458 121.972 120.500 0.023 0.000 2.540 32 R HA 0.789 5.129 4.340 0.001 0.000 0.287 32 R C 0.188 176.491 176.300 0.006 0.000 0.980 32 R CA -0.167 55.940 56.100 0.011 0.000 0.966 32 R CB 1.664 31.965 30.300 0.002 0.000 1.106 32 R HN 1.167 nan 8.270 nan 0.000 0.480 33 A N 1.320 124.140 122.820 -0.001 0.000 2.580 33 A HA 0.298 4.619 4.320 0.001 0.000 0.244 33 A C 1.317 178.864 177.584 -0.060 0.000 1.045 33 A CA 1.236 53.262 52.037 -0.019 0.000 0.761 33 A CB -0.707 18.278 19.000 -0.025 0.000 0.962 33 A HN 0.974 nan 8.150 nan 0.000 0.512 34 G N 2.517 111.254 108.800 -0.104 0.000 2.604 34 G HA2 -0.241 3.720 3.960 0.001 0.000 0.205 34 G HA3 -0.241 3.720 3.960 0.001 0.000 0.205 34 G C 0.249 175.107 174.900 -0.070 0.000 1.186 34 G CA 0.040 45.036 45.100 -0.174 0.000 0.753 34 G HN 0.985 nan 8.290 nan 0.000 0.526 35 N N 2.282 120.979 118.700 -0.006 0.000 2.236 35 N HA 0.276 5.017 4.740 0.001 0.000 0.274 35 N C 0.734 176.292 175.510 0.079 0.000 1.339 35 N CA 1.092 54.158 53.050 0.027 0.000 0.845 35 N CB 0.059 38.564 38.487 0.030 0.000 1.091 35 N HN 0.967 nan 8.380 nan 0.000 0.489 36 I N -0.189 120.430 120.570 0.082 0.000 2.452 36 I HA 0.077 4.248 4.170 0.001 0.000 0.287 36 I C 0.676 176.819 176.117 0.044 0.000 1.079 36 I CA -0.360 61.016 61.300 0.126 0.000 1.387 36 I CB 0.516 38.583 38.000 0.112 0.000 1.404 36 I HN 0.406 nan 8.210 nan 0.000 0.522 37 L N 6.086 127.323 121.223 0.023 0.000 2.127 37 L HA 0.202 4.543 4.340 0.001 0.000 0.203 37 L C 0.398 177.184 176.870 -0.139 0.000 1.080 37 L CA 0.663 55.465 54.840 -0.064 0.000 0.768 37 L CB -0.217 41.794 42.059 -0.081 0.000 0.924 37 L HN 0.537 nan 8.230 nan 0.000 0.444 38 V N -0.394 119.444 119.914 -0.127 0.000 2.888 38 V HA 0.380 4.500 4.120 0.001 0.000 0.309 38 V C -0.359 175.696 176.094 -0.064 0.000 1.114 38 V CA -0.764 61.444 62.300 -0.153 0.000 0.940 38 V CB 2.521 34.205 31.823 -0.233 0.000 1.021 38 V HN 0.099 nan 8.190 nan 0.000 0.426 39 R N 3.190 123.662 120.500 -0.047 0.000 3.472 39 R HA 0.262 4.603 4.340 0.001 0.000 0.322 39 R C 0.200 176.502 176.300 0.004 0.000 1.330 39 R CA -0.224 55.873 56.100 -0.005 0.000 1.387 39 R CB 0.873 31.173 30.300 -0.001 0.000 1.446 39 R HN 0.936 nan 8.270 nan 0.000 0.628 40 Q N -1.128 118.678 119.800 0.010 0.000 2.199 40 Q HA 0.365 4.706 4.340 0.001 0.000 0.232 40 Q C 0.366 176.339 176.000 -0.045 0.000 0.969 40 Q CA -0.710 55.095 55.803 0.004 0.000 0.925 40 Q CB 1.613 30.374 28.738 0.038 0.000 1.198 40 Q HN -0.148 nan 8.270 nan 0.000 0.494 41 R N 0.831 121.256 120.500 -0.125 0.000 1.986 41 R HA 0.266 4.606 4.340 0.001 0.000 0.208 41 R C 1.304 177.278 176.300 -0.544 0.000 1.376 41 R CA 1.352 57.330 56.100 -0.202 0.000 1.075 41 R CB -1.040 29.178 30.300 -0.137 0.000 0.925 41 R HN 0.851 nan 8.270 nan 0.000 0.475 42 G N -1.480 106.997 108.800 -0.539 0.000 2.820 42 G HA2 -0.067 3.894 3.960 0.001 0.000 0.158 42 G HA3 -0.067 3.894 3.960 0.001 0.000 0.158 42 G C -0.304 173.999 174.900 -0.994 0.000 1.715 42 G CA 0.670 45.268 45.100 -0.836 0.000 1.057 42 G HN 0.352 nan 8.290 nan 0.000 0.525 43 T N -0.165 114.076 114.554 -0.522 0.000 3.327 43 T HA 0.314 4.665 4.350 0.001 0.000 0.244 43 T C 1.661 176.225 174.700 -0.227 0.000 1.074 43 T CA -0.271 61.673 62.100 -0.259 0.000 1.156 43 T CB -0.386 68.437 68.868 -0.074 0.000 1.087 43 T HN 0.382 nan 8.240 nan 0.000 0.575 44 R N 0.518 120.880 120.500 -0.230 0.000 2.097 44 R HA -0.021 4.320 4.340 0.001 0.000 0.236 44 R C -0.160 175.876 176.300 -0.440 0.000 1.135 44 R CA 1.456 57.377 56.100 -0.298 0.000 0.934 44 R CB -0.004 30.176 30.300 -0.200 0.000 0.846 44 R HN 0.407 nan 8.270 nan 0.000 0.431 45 F N 1.658 121.477 119.950 -0.218 0.000 2.307 45 F HA 0.275 4.803 4.527 0.001 0.000 0.369 45 F C -0.079 175.520 175.800 -0.334 0.000 1.076 45 F CA -0.762 57.071 58.000 -0.279 0.000 1.149 45 F CB 1.012 39.821 39.000 -0.319 0.000 1.410 45 F HN -0.255 nan 8.300 nan 0.000 0.481 46 K N 3.171 123.353 120.400 -0.363 0.000 2.380 46 K HA 0.148 4.469 4.320 0.001 0.000 0.267 46 K C -2.498 173.859 176.600 -0.404 0.000 0.990 46 K CA -1.501 54.459 56.287 -0.545 0.000 0.946 46 K CB 0.015 31.808 32.500 -1.178 0.000 0.937 46 K HN 0.177 nan 8.250 nan 0.000 0.491 47 P HA 0.002 nan 4.420 nan 0.000 0.271 47 P C -0.252 177.116 177.300 0.113 0.000 1.216 47 P CA 0.024 63.074 63.100 -0.082 0.000 0.771 47 P CB 1.099 32.752 31.700 -0.078 0.000 0.864 48 G N 2.605 111.474 108.800 0.114 0.000 3.194 48 G HA2 0.314 4.275 3.960 0.001 0.000 0.160 48 G HA3 0.314 4.275 3.960 0.001 0.000 0.160 48 G C -0.867 174.210 174.900 0.295 0.000 1.267 48 G CA -0.745 44.547 45.100 0.319 0.000 0.962 48 G HN 0.341 nan 8.290 nan 0.000 0.612 49 K N 1.569 122.212 120.400 0.406 0.000 2.379 49 K HA 0.172 4.493 4.320 0.001 0.000 0.284 49 K C -0.326 176.364 176.600 0.149 0.000 1.044 49 K CA -0.024 56.376 56.287 0.190 0.000 0.974 49 K CB 0.290 32.849 32.500 0.099 0.000 0.962 49 K HN 0.457 nan 8.250 nan 0.000 0.474 50 N N 0.621 119.386 118.700 0.108 0.000 2.725 50 N HA -0.164 4.577 4.740 0.001 0.000 0.251 50 N C -1.301 174.278 175.510 0.114 0.000 1.031 50 N CA 0.680 53.791 53.050 0.102 0.000 0.720 50 N CB -0.944 37.598 38.487 0.092 0.000 0.930 50 N HN 0.254 nan 8.380 nan 0.000 0.543 51 V N -0.070 119.900 119.914 0.093 0.000 2.443 51 V HA 0.470 4.591 4.120 0.001 0.000 0.272 51 V C 0.971 177.035 176.094 -0.050 0.000 1.002 51 V CA -0.604 61.721 62.300 0.042 0.000 0.840 51 V CB 1.554 33.375 31.823 -0.004 0.000 1.042 51 V HN 0.333 nan 8.190 nan 0.000 0.446 52 G N 2.885 111.645 108.800 -0.066 0.000 2.562 52 G HA2 0.664 4.624 3.960 0.001 0.000 0.275 52 G HA3 0.664 4.624 3.960 0.001 0.000 0.275 52 G C -0.750 173.676 174.900 -0.790 0.000 1.196 52 G CA -0.490 44.476 45.100 -0.224 0.000 0.908 52 G HN 0.534 nan 8.290 nan 0.000 0.524 53 M N 0.216 119.496 119.600 -0.534 0.000 2.465 53 M HA 0.587 5.067 4.480 0.001 0.000 0.316 53 M C 0.398 176.503 176.300 -0.324 0.000 1.121 53 M CA -0.381 54.624 55.300 -0.491 0.000 0.934 53 M CB 2.080 34.511 32.600 -0.281 0.000 1.692 53 M HN 0.691 nan 8.290 nan 0.000 0.444 54 G N 1.892 110.537 108.800 -0.258 0.000 2.671 54 G HA2 0.423 4.383 3.960 0.001 0.000 0.275 54 G HA3 0.423 4.383 3.960 0.001 0.000 0.275 54 G C 0.276 175.076 174.900 -0.167 0.000 1.368 54 G CA -0.516 44.535 45.100 -0.081 0.000 1.044 54 G HN 0.847 nan 8.290 nan 0.000 0.543 55 R N -0.052 120.381 120.500 -0.111 0.000 2.097 55 R HA -0.117 4.224 4.340 0.001 0.000 0.236 55 R C 1.375 177.533 176.300 -0.237 0.000 1.135 55 R CA 1.845 57.849 56.100 -0.159 0.000 0.934 55 R CB -0.239 30.018 30.300 -0.071 0.000 0.846 55 R HN 0.663 nan 8.270 nan 0.000 0.431 56 D N -0.522 119.834 120.400 -0.074 0.000 2.519 56 D HA -0.028 4.613 4.640 0.001 0.000 0.238 56 D C -0.173 176.305 176.300 0.296 0.000 1.192 56 D CA -0.188 53.876 54.000 0.107 0.000 0.835 56 D CB -0.483 40.397 40.800 0.133 0.000 0.975 56 D HN 0.274 nan 8.370 nan 0.000 0.490 57 F N -1.680 118.231 119.950 -0.065 0.000 2.656 57 F HA -0.254 4.274 4.527 0.001 0.000 0.381 57 F C 0.654 176.376 175.800 -0.131 0.000 0.603 57 F CA 0.758 58.699 58.000 -0.098 0.000 1.335 57 F CB -2.467 36.486 39.000 -0.077 0.000 1.836 57 F HN -0.046 nan 8.300 nan 0.000 0.290 58 T N 3.499 118.073 114.554 0.035 0.000 2.871 58 T HA 0.336 4.687 4.350 0.001 0.000 0.296 58 T C 0.428 175.017 174.700 -0.185 0.000 0.998 58 T CA 0.139 62.231 62.100 -0.012 0.000 1.162 58 T CB 0.569 69.466 68.868 0.049 0.000 0.947 58 T HN 0.125 nan 8.240 nan 0.000 0.536 59 L N 5.375 126.496 121.223 -0.169 0.000 2.296 59 L HA 0.636 4.977 4.340 0.001 0.000 0.286 59 L C -0.479 176.307 176.870 -0.139 0.000 1.023 59 L CA -0.785 53.884 54.840 -0.285 0.000 0.812 59 L CB 0.797 42.740 42.059 -0.192 0.000 1.223 59 L HN 0.648 nan 8.230 nan 0.000 0.421 60 F N 1.547 121.478 119.950 -0.032 0.000 2.706 60 F HA 0.870 5.398 4.527 0.001 0.000 0.328 60 F C -0.408 175.382 175.800 -0.018 0.000 1.123 60 F CA -1.811 56.173 58.000 -0.027 0.000 0.978 60 F CB 0.965 39.954 39.000 -0.018 0.000 1.404 60 F HN 0.315 nan 8.300 nan 0.000 0.497 61 A N 1.115 124.145 122.820 0.351 0.000 2.274 61 A HA 0.640 4.961 4.320 0.001 0.000 0.309 61 A C 0.214 177.901 177.584 0.171 0.000 1.226 61 A CA -0.658 51.506 52.037 0.211 0.000 0.853 61 A CB 0.165 19.229 19.000 0.107 0.000 1.146 61 A HN 0.903 nan 8.150 nan 0.000 0.518 62 L N 2.627 123.956 121.223 0.177 0.000 2.418 62 L HA 0.117 4.458 4.340 0.001 0.000 0.218 62 L C 0.603 177.505 176.870 0.054 0.000 1.125 62 L CA 0.549 55.462 54.840 0.121 0.000 0.835 62 L CB -0.568 41.575 42.059 0.140 0.000 0.953 62 L HN 0.689 nan 8.230 nan 0.000 0.454 63 V N -5.293 114.655 119.914 0.057 0.000 3.202 63 V HA 0.506 4.627 4.120 0.001 0.000 0.306 63 V C -1.601 174.515 176.094 0.037 0.000 1.283 63 V CA -1.170 61.153 62.300 0.038 0.000 1.065 63 V CB 2.093 33.942 31.823 0.044 0.000 1.079 63 V HN -0.172 nan 8.190 nan 0.000 0.448 64 D N 0.653 121.070 120.400 0.028 0.000 2.264 64 D HA 0.771 5.412 4.640 0.001 0.000 0.250 64 D C 0.469 176.790 176.300 0.035 0.000 1.113 64 D CA 1.403 55.420 54.000 0.028 0.000 0.871 64 D CB 1.396 42.207 40.800 0.019 0.000 1.167 64 D HN 1.227 nan 8.370 nan 0.000 0.447 65 G N 0.286 109.110 108.800 0.041 0.000 2.539 65 G HA2 0.340 4.300 3.960 0.001 0.000 0.138 65 G HA3 0.340 4.300 3.960 0.001 0.000 0.138 65 G C -1.626 173.306 174.900 0.053 0.000 1.148 65 G CA -0.494 44.633 45.100 0.045 0.000 1.057 65 G HN 0.391 nan 8.290 nan 0.000 0.511 66 V N 1.030 120.982 119.914 0.063 0.000 2.525 66 V HA 0.551 4.672 4.120 0.001 0.000 0.299 66 V C 0.304 176.457 176.094 0.099 0.000 1.034 66 V CA -0.693 61.651 62.300 0.074 0.000 0.863 66 V CB 1.353 33.215 31.823 0.064 0.000 0.999 66 V HN 0.676 nan 8.190 nan 0.000 0.423 67 V N 4.695 124.676 119.914 0.113 0.000 2.843 67 V HA 0.334 4.455 4.120 0.001 0.000 0.305 67 V C 0.243 176.456 176.094 0.198 0.000 1.065 67 V CA 0.039 62.430 62.300 0.152 0.000 1.116 67 V CB 0.916 32.834 31.823 0.158 0.000 0.968 67 V HN 1.117 nan 8.190 nan 0.000 0.487 68 E N 3.037 123.388 120.200 0.253 0.000 2.347 68 E HA 0.466 4.817 4.350 0.001 0.000 0.285 68 E C -1.947 174.884 176.600 0.385 0.000 0.925 68 E CA -0.787 55.797 56.400 0.306 0.000 0.779 68 E CB 1.325 31.169 29.700 0.240 0.000 1.233 68 E HN 0.268 nan 8.360 nan 0.000 0.414 69 F N 1.744 121.743 119.950 0.082 0.000 2.408 69 F HA 0.333 4.861 4.527 0.001 0.000 0.344 69 F C 0.369 176.238 175.800 0.115 0.000 1.112 69 F CA -0.703 57.345 58.000 0.080 0.000 1.096 69 F CB 1.824 40.897 39.000 0.123 0.000 1.129 69 F HN 0.543 nan 8.300 nan 0.000 0.486 70 Q N 3.507 123.454 119.800 0.244 0.000 2.401 70 Q HA 0.139 4.480 4.340 0.001 0.000 0.260 70 Q C -1.142 174.978 176.000 0.201 0.000 1.034 70 Q CA -0.646 55.301 55.803 0.240 0.000 0.737 70 Q CB 1.047 29.989 28.738 0.340 0.000 1.227 70 Q HN 0.616 nan 8.270 nan 0.000 0.488 71 D N 3.458 123.968 120.400 0.184 0.000 2.382 71 D HA 0.007 4.648 4.640 0.001 0.000 0.259 71 D C 0.025 176.390 176.300 0.108 0.000 1.224 71 D CA 0.357 54.441 54.000 0.140 0.000 0.894 71 D CB 0.693 41.563 40.800 0.117 0.000 1.127 71 D HN 0.585 nan 8.370 nan 0.000 0.487 72 R N 2.630 123.194 120.500 0.107 0.000 2.507 72 R HA 0.227 4.568 4.340 0.001 0.000 0.298 72 R C 1.388 177.721 176.300 0.055 0.000 0.999 72 R CA 0.163 56.302 56.100 0.065 0.000 1.082 72 R CB 0.207 30.523 30.300 0.026 0.000 1.246 72 R HN 0.748 nan 8.270 nan 0.000 0.553 73 G N 1.853 110.684 108.800 0.052 0.000 2.634 73 G HA2 -0.376 3.585 3.960 0.001 0.000 0.309 73 G HA3 -0.376 3.585 3.960 0.001 0.000 0.309 73 G C 0.183 175.103 174.900 0.033 0.000 1.265 73 G CA -0.074 45.046 45.100 0.033 0.000 0.998 73 G HN 0.327 nan 8.290 nan 0.000 0.551 74 R N 0.814 121.328 120.500 0.024 0.000 4.218 74 R HA 0.292 4.632 4.340 0.001 0.000 0.208 74 R C 1.096 177.417 176.300 0.035 0.000 2.100 74 R CA 0.529 56.642 56.100 0.022 0.000 1.727 74 R CB -1.059 29.250 30.300 0.014 0.000 1.186 74 R HN 0.488 nan 8.270 nan 0.000 0.645 75 L N -1.997 119.262 121.223 0.060 0.000 3.689 75 L HA 0.221 4.562 4.340 0.001 0.000 0.344 75 L C 0.445 177.445 176.870 0.217 0.000 1.221 75 L CA 0.239 55.139 54.840 0.099 0.000 1.171 75 L CB 0.798 42.890 42.059 0.055 0.000 1.540 75 L HN 0.517 nan 8.230 nan 0.000 0.631 76 G N 1.113 110.011 108.800 0.163 0.000 2.525 76 G HA2 -0.125 3.835 3.960 0.001 0.000 0.685 76 G HA3 -0.125 3.835 3.960 0.001 0.000 0.685 76 G C -0.770 174.258 174.900 0.212 0.000 1.290 76 G CA -0.874 44.323 45.100 0.162 0.000 0.915 76 G HN 0.110 nan 8.290 nan 0.000 0.548 77 R N 0.546 121.089 120.500 0.072 0.000 2.564 77 R HA 0.409 4.749 4.340 0.001 0.000 0.282 77 R C -0.454 175.897 176.300 0.085 0.000 1.573 77 R CA -0.573 55.585 56.100 0.096 0.000 1.588 77 R CB 0.521 30.767 30.300 -0.090 0.000 1.154 77 R HN 0.442 nan 8.270 nan 0.000 0.606 78 Y N 0.179 120.428 120.300 -0.086 0.000 2.223 78 Y HA 0.230 4.781 4.550 0.001 0.000 0.352 78 Y C 0.970 176.655 175.900 -0.358 0.000 1.293 78 Y CA -0.589 57.406 58.100 -0.176 0.000 1.601 78 Y CB 0.601 38.974 38.460 -0.145 0.000 1.407 78 Y HN -0.019 nan 8.280 nan 0.000 0.639 79 V N 1.384 121.099 119.914 -0.331 0.000 2.567 79 V HA 0.253 4.374 4.120 0.001 0.000 0.298 79 V C -0.548 175.314 176.094 -0.386 0.000 1.047 79 V CA -0.981 61.042 62.300 -0.461 0.000 0.880 79 V CB 1.180 32.718 31.823 -0.475 0.000 1.009 79 V HN 0.735 nan 8.190 nan 0.000 0.429 80 H N 3.066 122.174 119.070 0.064 0.000 2.570 80 H HA 0.730 5.286 4.556 0.001 0.000 0.342 80 H C -0.769 174.599 175.328 0.067 0.000 1.245 80 H CA -0.839 55.249 56.048 0.067 0.000 1.318 80 H CB 2.302 32.107 29.762 0.071 0.000 1.694 80 H HN 0.358 nan 8.280 nan 0.000 0.592 81 V N 1.706 121.741 119.914 0.203 0.000 2.383 81 V HA 0.126 4.246 4.120 0.001 0.000 0.264 81 V C 0.453 176.615 176.094 0.114 0.000 1.001 81 V CA -0.743 61.638 62.300 0.136 0.000 0.828 81 V CB 0.558 32.444 31.823 0.105 0.000 1.069 81 V HN 0.599 nan 8.190 nan 0.000 0.451 82 R N 4.917 125.485 120.500 0.113 0.000 2.446 82 R HA 0.139 4.480 4.340 0.001 0.000 0.325 82 R C -2.443 173.893 176.300 0.059 0.000 0.997 82 R CA -0.921 55.224 56.100 0.075 0.000 1.010 82 R CB 0.518 30.860 30.300 0.070 0.000 0.946 82 R HN 0.310 nan 8.270 nan 0.000 0.422 83 P HA 0.025 nan 4.420 nan 0.000 0.273 83 P C -0.793 176.526 177.300 0.032 0.000 1.319 83 P CA -0.345 62.779 63.100 0.039 0.000 0.885 83 P CB 0.267 31.987 31.700 0.034 0.000 1.015 84 L N 1.563 122.806 121.223 0.033 0.000 2.628 84 L HA 0.207 4.547 4.340 0.001 0.000 0.292 84 L C 0.883 177.765 176.870 0.021 0.000 1.250 84 L CA 0.311 55.167 54.840 0.026 0.000 0.892 84 L CB -1.150 40.925 42.059 0.026 0.000 1.138 84 L HN 0.255 nan 8.230 nan 0.000 0.502 85 A N 0.000 122.830 122.820 0.017 0.000 2.254 85 A HA 0.000 4.321 4.320 0.001 0.000 0.244 85 A CA 0.000 52.045 52.037 0.014 0.000 0.836 85 A CB 0.000 19.007 19.000 0.012 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486