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 3lo3_1_R DATA FIRST_RESID -1 DATA SEQUENCE SNATAYIIVG LTPKDAEKLQ QYGARVASTL AKYSGEVLVK GSVEQLHGKF DATA SEQUENCE EHKAQVILEF PSREDAYNWY HSEEYQALIS TRDLGXDSQF QLIG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.609 174.600 0.015 0.000 1.055 -1 S CA 0.000 58.209 58.200 0.014 0.000 1.107 -1 S CB 0.000 63.211 63.200 0.019 0.000 0.593 0 N N -0.098 118.612 118.700 0.017 0.000 2.380 0 N HA 0.634 5.374 4.740 0.001 0.000 0.290 0 N C -0.923 174.600 175.510 0.021 0.000 1.236 0 N CA -0.825 52.235 53.050 0.015 0.000 0.780 0 N CB 1.990 40.483 38.487 0.010 0.000 1.438 0 N HN 0.629 nan 8.380 nan 0.000 0.491 1 A N 1.099 123.931 122.820 0.020 0.000 3.056 1 A HA 0.255 4.575 4.320 0.001 0.000 0.274 1 A C 0.062 177.652 177.584 0.011 0.000 1.661 1 A CA -0.437 51.616 52.037 0.028 0.000 1.363 1 A CB -1.414 17.602 19.000 0.027 0.000 1.139 1 A HN 0.607 nan 8.150 nan 0.000 0.598 2 T N 2.249 116.799 114.554 -0.007 0.000 2.822 2 T HA 0.302 4.652 4.350 0.001 0.000 0.288 2 T C 0.803 175.379 174.700 -0.205 0.000 0.991 2 T CA 0.934 62.956 62.100 -0.129 0.000 1.176 2 T CB 0.266 69.047 68.868 -0.145 0.000 0.951 2 T HN 0.789 nan 8.240 nan 0.000 0.526 3 A N 3.554 126.237 122.820 -0.228 0.000 2.264 3 A HA 0.767 5.088 4.320 0.001 0.000 0.304 3 A C -1.018 176.346 177.584 -0.367 0.000 1.100 3 A CA -0.646 51.317 52.037 -0.123 0.000 0.839 3 A CB 0.641 19.651 19.000 0.016 0.000 1.121 3 A HN 0.798 nan 8.150 nan 0.000 0.496 4 Y N -0.930 119.475 120.300 0.175 0.000 2.470 4 Y HA 0.544 5.094 4.550 0.000 0.000 0.341 4 Y C -0.379 175.625 175.900 0.173 0.000 1.021 4 Y CA -0.376 57.823 58.100 0.165 0.000 1.025 4 Y CB 2.026 40.529 38.460 0.071 0.000 1.266 4 Y HN 0.499 nan 8.280 nan 0.000 0.448 5 I N 4.622 125.402 120.570 0.351 0.000 2.406 5 I HA 0.446 4.616 4.170 0.001 0.000 0.290 5 I C -0.832 175.360 176.117 0.125 0.000 0.999 5 I CA -0.593 60.858 61.300 0.251 0.000 1.124 5 I CB 1.466 39.686 38.000 0.365 0.000 1.289 5 I HN 0.463 nan 8.210 nan 0.000 0.441 6 I N 7.185 127.779 120.570 0.040 0.000 2.362 6 I HA 0.351 4.521 4.170 0.001 0.000 0.289 6 I C -0.457 175.559 176.117 -0.168 0.000 0.994 6 I CA -0.783 60.494 61.300 -0.038 0.000 1.158 6 I CB 1.945 39.939 38.000 -0.010 0.000 1.315 6 I HN 0.268 nan 8.210 nan 0.000 0.451 7 V N 5.378 125.139 119.914 -0.255 0.000 2.555 7 V HA 0.868 4.989 4.120 0.001 0.000 0.302 7 V C -0.070 175.930 176.094 -0.157 0.000 1.038 7 V CA -0.160 61.895 62.300 -0.408 0.000 0.887 7 V CB 1.637 32.940 31.823 -0.867 0.000 0.991 7 V HN 0.772 nan 8.190 nan 0.000 0.434 8 G N 6.066 114.783 108.800 -0.138 0.000 2.368 8 G HA2 0.671 4.631 3.960 0.001 0.000 0.320 8 G HA3 0.671 4.631 3.960 0.001 0.000 0.320 8 G C -1.048 173.480 174.900 -0.619 0.000 1.158 8 G CA -0.463 44.575 45.100 -0.104 0.000 0.912 8 G HN 1.517 nan 8.290 nan 0.000 0.456 9 L N -0.305 120.719 121.223 -0.331 0.000 2.376 9 L HA 0.968 5.308 4.340 0.001 0.000 0.258 9 L C -0.440 176.479 176.870 0.082 0.000 1.013 9 L CA -0.870 53.843 54.840 -0.211 0.000 0.822 9 L CB 2.218 44.248 42.059 -0.047 0.000 1.388 9 L HN 0.226 nan 8.230 nan 0.000 0.413 10 T N 1.137 115.784 114.554 0.155 0.000 3.089 10 T HA 0.443 4.794 4.350 0.001 0.000 0.340 10 T C -2.780 171.967 174.700 0.079 0.000 1.008 10 T CA -0.766 61.419 62.100 0.143 0.000 1.096 10 T CB 1.159 70.124 68.868 0.161 0.000 1.024 10 T HN 0.513 nan 8.240 nan 0.000 0.477 11 P HA 0.078 nan 4.420 nan 0.000 0.258 11 P C 0.598 177.918 177.300 0.033 0.000 1.172 11 P CA 0.139 63.267 63.100 0.047 0.000 0.762 11 P CB 0.827 32.556 31.700 0.047 0.000 0.764 12 K N 1.623 122.038 120.400 0.024 0.000 2.157 12 K HA 0.059 4.379 4.320 0.001 0.000 0.207 12 K C 0.367 176.975 176.600 0.013 0.000 1.030 12 K CA 0.650 56.945 56.287 0.014 0.000 0.965 12 K CB 0.227 32.730 32.500 0.006 0.000 0.877 12 K HN 0.428 nan 8.250 nan 0.000 0.460 13 D N -0.289 120.119 120.400 0.014 0.000 2.505 13 D HA 0.285 4.925 4.640 0.001 0.000 0.250 13 D C 0.252 176.567 176.300 0.025 0.000 1.164 13 D CA -0.178 53.831 54.000 0.015 0.000 0.870 13 D CB 1.877 42.682 40.800 0.008 0.000 1.160 13 D HN 0.134 nan 8.370 nan 0.000 0.549 14 A N 4.404 127.240 122.820 0.026 0.000 1.917 14 A HA -0.218 4.102 4.320 0.001 0.000 0.219 14 A C 1.737 179.344 177.584 0.038 0.000 1.182 14 A CA 1.597 53.654 52.037 0.034 0.000 0.633 14 A CB -0.273 18.744 19.000 0.028 0.000 0.819 14 A HN 0.709 nan 8.150 nan 0.000 0.448 15 E N -0.402 119.817 120.200 0.031 0.000 2.230 15 E HA -0.124 4.227 4.350 0.001 0.000 0.192 15 E C 1.678 178.301 176.600 0.039 0.000 0.987 15 E CA 1.170 57.589 56.400 0.031 0.000 0.841 15 E CB -0.297 29.416 29.700 0.022 0.000 0.783 15 E HN 0.409 nan 8.360 nan 0.000 0.481 16 K N 1.467 121.889 120.400 0.036 0.000 1.984 16 K HA 0.073 4.393 4.320 0.001 0.000 0.209 16 K C 2.292 178.943 176.600 0.086 0.000 1.046 16 K CA 0.711 57.025 56.287 0.044 0.000 0.934 16 K CB -0.717 31.794 32.500 0.018 0.000 0.717 16 K HN 0.059 nan 8.250 nan 0.000 0.438 17 L N 0.968 122.240 121.223 0.081 0.000 2.010 17 L HA -0.395 3.945 4.340 0.001 0.000 0.219 17 L C 2.695 179.664 176.870 0.166 0.000 1.077 17 L CA 1.979 56.899 54.840 0.134 0.000 0.773 17 L CB -0.475 41.644 42.059 0.099 0.000 0.892 17 L HN 0.460 nan 8.230 nan 0.000 0.436 18 Q N -0.583 119.279 119.800 0.104 0.000 2.062 18 Q HA -0.314 4.026 4.340 0.001 0.000 0.209 18 Q C 2.159 178.208 176.000 0.081 0.000 0.996 18 Q CA 2.312 58.163 55.803 0.081 0.000 0.859 18 Q CB -0.110 28.661 28.738 0.054 0.000 0.920 18 Q HN 0.559 nan 8.270 nan 0.000 0.415 19 Q N -0.859 118.991 119.800 0.083 0.000 2.002 19 Q HA -0.240 4.101 4.340 0.001 0.000 0.204 19 Q C 2.013 178.064 176.000 0.086 0.000 0.988 19 Q CA 1.863 57.708 55.803 0.069 0.000 0.843 19 Q CB -0.443 28.332 28.738 0.061 0.000 0.908 19 Q HN 0.542 nan 8.270 nan 0.000 0.420 20 Y N 0.995 121.300 120.300 0.008 0.000 2.151 20 Y HA -0.232 4.318 4.550 0.000 0.000 0.284 20 Y C 2.149 178.081 175.900 0.052 0.000 1.166 20 Y CA 1.838 59.944 58.100 0.011 0.000 1.163 20 Y CB -0.788 37.677 38.460 0.007 0.000 0.974 20 Y HN 0.095 nan 8.280 nan 0.000 0.511 21 G N -0.012 108.802 108.800 0.022 0.000 2.476 21 G HA2 -0.322 3.638 3.960 0.001 0.000 0.218 21 G HA3 -0.322 3.638 3.960 0.001 0.000 0.218 21 G C 1.787 176.640 174.900 -0.079 0.000 1.164 21 G CA 1.195 46.270 45.100 -0.041 0.000 0.768 21 G HN 0.645 nan 8.290 nan 0.000 0.560 22 A N -0.051 122.749 122.820 -0.034 0.000 2.121 22 A HA 0.094 4.415 4.320 0.001 0.000 0.218 22 A C 2.405 179.966 177.584 -0.038 0.000 1.154 22 A CA 1.061 53.084 52.037 -0.023 0.000 0.679 22 A CB -0.165 18.833 19.000 -0.002 0.000 0.795 22 A HN 0.312 nan 8.150 nan 0.000 0.458 23 R N -0.472 119.980 120.500 -0.080 0.000 2.223 23 R HA -0.002 4.338 4.340 0.001 0.000 0.198 23 R C 2.085 178.353 176.300 -0.053 0.000 0.984 23 R CA 1.246 57.307 56.100 -0.066 0.000 1.018 23 R CB -0.600 29.655 30.300 -0.074 0.000 0.945 23 R HN 0.580 nan 8.270 nan 0.000 0.479 24 V N -1.004 118.839 119.914 -0.119 0.000 2.343 24 V HA -0.093 4.027 4.120 0.001 0.000 0.247 24 V C 2.418 178.600 176.094 0.147 0.000 1.051 24 V CA 1.725 64.043 62.300 0.030 0.000 1.036 24 V CB -1.129 30.696 31.823 0.004 0.000 0.654 24 V HN 0.143 nan 8.190 nan 0.000 0.451 25 A N 1.742 124.600 122.820 0.063 0.000 1.927 25 A HA -0.265 4.055 4.320 0.001 0.000 0.220 25 A C 2.654 180.288 177.584 0.084 0.000 1.185 25 A CA 3.349 55.417 52.037 0.053 0.000 0.639 25 A CB -1.272 17.737 19.000 0.016 0.000 0.820 25 A HN 1.075 nan 8.150 nan 0.000 0.451 26 S N -0.417 115.338 115.700 0.091 0.000 2.402 26 S HA -0.161 4.309 4.470 0.001 0.000 0.229 26 S C 1.969 176.673 174.600 0.173 0.000 1.021 26 S CA 1.942 60.201 58.200 0.099 0.000 0.974 26 S CB -1.355 61.888 63.200 0.071 0.000 0.800 26 S HN 0.877 nan 8.310 nan 0.000 0.484 27 T N 0.678 115.387 114.554 0.258 0.000 2.915 27 T HA 0.125 4.475 4.350 0.001 0.000 0.269 27 T C 1.816 176.870 174.700 0.591 0.000 1.071 27 T CA 0.942 63.294 62.100 0.421 0.000 1.132 27 T CB -0.700 68.463 68.868 0.493 0.000 0.878 27 T HN 0.401 nan 8.240 nan 0.000 0.479 28 L N 0.863 122.314 121.223 0.381 0.000 2.044 28 L HA 0.104 4.445 4.340 0.001 0.000 0.205 28 L C 3.403 180.360 176.870 0.145 0.000 1.075 28 L CA 1.163 56.080 54.840 0.129 0.000 0.747 28 L CB -0.964 41.018 42.059 -0.129 0.000 0.903 28 L HN 0.373 nan 8.230 nan 0.000 0.435 29 A N 0.557 123.436 122.820 0.098 0.000 1.948 29 A HA -0.299 4.021 4.320 0.001 0.000 0.220 29 A C 2.394 179.999 177.584 0.035 0.000 1.177 29 A CA 2.299 54.362 52.037 0.043 0.000 0.636 29 A CB -0.555 18.462 19.000 0.029 0.000 0.815 29 A HN 0.418 nan 8.150 nan 0.000 0.449 30 K N -1.791 118.638 120.400 0.049 0.000 2.148 30 K HA -0.142 4.178 4.320 0.001 0.000 0.204 30 K C 1.090 177.534 176.600 -0.261 0.000 1.050 30 K CA 1.526 57.736 56.287 -0.128 0.000 0.942 30 K CB -0.254 32.129 32.500 -0.196 0.000 0.724 30 K HN 0.551 nan 8.250 nan 0.000 0.446 31 Y N 0.490 120.888 120.300 0.163 0.000 2.457 31 Y HA 0.200 4.750 4.550 0.000 0.000 0.263 31 Y C 0.762 176.761 175.900 0.166 0.000 1.164 31 Y CA 0.126 58.348 58.100 0.204 0.000 1.274 31 Y CB 0.685 39.350 38.460 0.342 0.000 1.097 31 Y HN 0.008 nan 8.280 nan 0.000 0.523 32 S N -0.730 115.050 115.700 0.134 0.000 3.270 32 S HA -0.205 4.265 4.470 0.001 0.000 0.293 32 S C 1.249 175.793 174.600 -0.094 0.000 1.278 32 S CA 0.352 58.568 58.200 0.025 0.000 1.038 32 S CB -1.598 61.625 63.200 0.039 0.000 1.218 32 S HN 0.779 nan 8.310 nan 0.000 0.659 33 G N 0.804 109.488 108.800 -0.194 0.000 2.683 33 G HA2 0.435 4.396 3.960 0.001 0.000 0.260 33 G HA3 0.435 4.396 3.960 0.001 0.000 0.260 33 G C -0.309 174.193 174.900 -0.663 0.000 1.238 33 G CA 0.497 45.019 45.100 -0.963 0.000 0.934 33 G HN 0.671 nan 8.290 nan 0.000 0.534 34 E N -1.912 117.829 120.200 -0.764 0.000 2.935 34 E HA 0.129 4.479 4.350 0.001 0.000 0.321 34 E C -1.693 174.702 176.600 -0.342 0.000 1.070 34 E CA -0.752 55.400 56.400 -0.413 0.000 0.882 34 E CB 1.028 30.562 29.700 -0.277 0.000 1.224 34 E HN 0.346 nan 8.360 nan 0.000 0.445 35 V N 5.439 125.221 119.914 -0.219 0.000 2.446 35 V HA 0.045 4.165 4.120 0.001 0.000 0.276 35 V C 1.201 177.238 176.094 -0.095 0.000 1.030 35 V CA 0.137 62.353 62.300 -0.140 0.000 1.033 35 V CB 0.661 32.435 31.823 -0.081 0.000 0.993 35 V HN 0.740 nan 8.190 nan 0.000 0.477 36 L N 6.394 127.576 121.223 -0.068 0.000 2.202 36 L HA 0.269 4.610 4.340 0.001 0.000 0.205 36 L C 0.424 177.280 176.870 -0.023 0.000 1.083 36 L CA 1.320 56.143 54.840 -0.029 0.000 0.790 36 L CB 0.620 42.693 42.059 0.023 0.000 0.942 36 L HN 0.518 nan 8.230 nan 0.000 0.452 37 V N -0.976 118.924 119.914 -0.022 0.000 3.087 37 V HA 0.442 4.562 4.120 0.001 0.000 0.306 37 V C -0.996 175.091 176.094 -0.012 0.000 1.187 37 V CA -1.075 61.214 62.300 -0.018 0.000 0.999 37 V CB 2.009 33.817 31.823 -0.024 0.000 1.049 37 V HN 0.044 nan 8.190 nan 0.000 0.431 38 K N 1.323 121.721 120.400 -0.004 0.000 2.606 38 K HA 0.661 4.982 4.320 0.001 0.000 0.259 38 K C -0.751 175.858 176.600 0.014 0.000 1.001 38 K CA 0.183 56.475 56.287 0.010 0.000 0.881 38 K CB 1.776 34.284 32.500 0.012 0.000 1.288 38 K HN 1.352 nan 8.250 nan 0.000 0.452 39 G N 1.120 109.934 108.800 0.023 0.000 2.356 39 G HA2 0.218 4.179 3.960 0.001 0.000 0.294 39 G HA3 0.218 4.179 3.960 0.001 0.000 0.294 39 G C -1.484 173.442 174.900 0.043 0.000 1.423 39 G CA -0.724 44.393 45.100 0.027 0.000 0.806 39 G HN 0.363 nan 8.290 nan 0.000 0.527 40 S N -1.323 114.404 115.700 0.044 0.000 2.580 40 S HA 0.499 4.969 4.470 0.001 0.000 0.274 40 S C 0.440 175.077 174.600 0.061 0.000 1.329 40 S CA -0.347 57.889 58.200 0.060 0.000 1.036 40 S CB 1.246 64.476 63.200 0.050 0.000 0.919 40 S HN 0.648 nan 8.310 nan 0.000 0.515 41 V N 3.320 123.291 119.914 0.094 0.000 2.465 41 V HA 0.304 4.425 4.120 0.001 0.000 0.279 41 V C 0.285 176.422 176.094 0.073 0.000 1.045 41 V CA -0.385 61.969 62.300 0.090 0.000 0.938 41 V CB 1.443 33.371 31.823 0.175 0.000 0.986 41 V HN 0.856 nan 8.190 nan 0.000 0.467 42 E N 3.658 123.883 120.200 0.042 0.000 2.133 42 E HA 0.336 4.687 4.350 0.001 0.000 0.274 42 E C -0.620 175.999 176.600 0.032 0.000 0.930 42 E CA -0.825 55.597 56.400 0.037 0.000 0.770 42 E CB 1.246 30.960 29.700 0.022 0.000 1.104 42 E HN 0.608 nan 8.360 nan 0.000 0.403 43 Q N 4.231 124.059 119.800 0.047 0.000 2.307 43 Q HA 0.126 4.466 4.340 0.001 0.000 0.261 43 Q C 0.117 176.137 176.000 0.034 0.000 1.051 43 Q CA 0.401 56.230 55.803 0.044 0.000 0.911 43 Q CB 0.767 29.541 28.738 0.059 0.000 1.227 43 Q HN 0.775 nan 8.270 nan 0.000 0.418 44 L N 2.505 123.749 121.223 0.035 0.000 2.307 44 L HA 0.192 4.532 4.340 0.001 0.000 0.211 44 L C 0.826 177.766 176.870 0.117 0.000 1.099 44 L CA 0.240 55.112 54.840 0.053 0.000 0.816 44 L CB 0.078 42.159 42.059 0.036 0.000 0.952 44 L HN 0.625 nan 8.230 nan 0.000 0.455 45 H N -0.551 118.515 119.070 -0.006 0.000 3.085 45 H HA 0.413 4.969 4.556 0.001 0.000 0.356 45 H C -0.108 175.226 175.328 0.011 0.000 1.178 45 H CA 0.306 56.355 56.048 0.001 0.000 1.214 45 H CB 1.800 31.558 29.762 -0.007 0.000 1.881 45 H HN 0.149 nan 8.280 nan 0.000 0.538 46 G N 3.404 111.781 108.800 -0.705 0.000 2.542 46 G HA2 -0.198 3.762 3.960 0.001 0.000 0.235 46 G HA3 -0.198 3.762 3.960 0.001 0.000 0.235 46 G C -1.073 173.740 174.900 -0.144 0.000 1.286 46 G CA 0.018 44.830 45.100 -0.479 0.000 0.904 46 G HN 0.730 nan 8.290 nan 0.000 0.577 47 K N -1.048 119.331 120.400 -0.034 0.000 2.422 47 K HA 0.682 5.002 4.320 0.001 0.000 0.251 47 K C -1.822 174.881 176.600 0.172 0.000 0.933 47 K CA -0.702 55.610 56.287 0.042 0.000 0.798 47 K CB 1.867 34.370 32.500 0.006 0.000 1.238 47 K HN 0.676 nan 8.250 nan 0.000 0.428 48 F N 2.809 122.748 119.950 -0.018 0.000 2.588 48 F HA 0.197 4.724 4.527 0.000 0.000 0.318 48 F C -0.068 175.721 175.800 -0.019 0.000 1.155 48 F CA -0.828 57.176 58.000 0.007 0.000 0.967 48 F CB 1.537 40.556 39.000 0.032 0.000 1.236 48 F HN 0.667 nan 8.300 nan 0.000 0.455 49 E N 3.539 123.438 120.200 -0.502 0.000 2.444 49 E HA 0.157 4.508 4.350 0.001 0.000 0.191 49 E C -0.459 175.700 176.600 -0.735 0.000 1.041 49 E CA -0.047 56.058 56.400 -0.492 0.000 0.883 49 E CB 0.082 29.523 29.700 -0.431 0.000 1.024 49 E HN 0.482 nan 8.360 nan 0.000 0.470 50 H N 0.655 119.252 119.070 -0.788 0.000 2.754 50 H HA 0.359 4.915 4.556 0.000 0.000 0.352 50 H C 0.645 175.836 175.328 -0.227 0.000 1.213 50 H CA -0.795 54.949 56.048 -0.507 0.000 1.244 50 H CB 1.688 31.111 29.762 -0.564 0.000 1.843 50 H HN -0.044 nan 8.280 nan 0.000 0.587 51 K N -0.160 120.295 120.400 0.091 0.000 2.354 51 K HA 0.406 4.727 4.320 0.001 0.000 0.194 51 K C 0.275 176.971 176.600 0.160 0.000 1.045 51 K CA 0.088 56.440 56.287 0.108 0.000 1.026 51 K CB 1.366 33.907 32.500 0.069 0.000 0.866 51 K HN 0.472 nan 8.250 nan 0.000 0.530 52 A N 0.983 123.919 122.820 0.192 0.000 2.609 52 A HA 0.562 4.883 4.320 0.001 0.000 0.291 52 A C -1.467 176.228 177.584 0.186 0.000 1.096 52 A CA -0.742 51.394 52.037 0.165 0.000 0.684 52 A CB 1.652 20.711 19.000 0.099 0.000 1.282 52 A HN -0.048 nan 8.150 nan 0.000 0.412 53 Q N -0.159 119.712 119.800 0.118 0.000 2.423 53 Q HA 0.694 5.034 4.340 0.001 0.000 0.278 53 Q C -1.409 174.604 176.000 0.021 0.000 1.097 53 Q CA -0.695 55.150 55.803 0.070 0.000 0.809 53 Q CB 2.493 31.246 28.738 0.024 0.000 1.391 53 Q HN 0.612 nan 8.270 nan 0.000 0.428 54 V N 1.718 121.624 119.914 -0.013 0.000 3.007 54 V HA 0.554 4.674 4.120 0.001 0.000 0.311 54 V C -1.047 175.026 176.094 -0.034 0.000 1.120 54 V CA -0.746 61.544 62.300 -0.017 0.000 0.980 54 V CB 2.312 34.132 31.823 -0.006 0.000 1.033 54 V HN 0.602 nan 8.190 nan 0.000 0.429 55 I N 4.303 124.861 120.570 -0.020 0.000 2.439 55 I HA 0.443 4.613 4.170 0.001 0.000 0.283 55 I C -0.822 175.295 176.117 0.000 0.000 1.023 55 I CA -0.189 61.114 61.300 0.004 0.000 1.100 55 I CB 1.582 39.587 38.000 0.008 0.000 1.238 55 I HN 0.239 nan 8.210 nan 0.000 0.445 56 L N 5.594 126.818 121.223 0.000 0.000 2.334 56 L HA 0.524 4.864 4.340 0.001 0.000 0.277 56 L C 0.268 177.041 176.870 -0.162 0.000 1.075 56 L CA -0.379 54.366 54.840 -0.158 0.000 0.804 56 L CB 1.041 42.986 42.059 -0.190 0.000 1.174 56 L HN 0.636 nan 8.230 nan 0.000 0.438 57 E N 2.391 122.293 120.200 -0.496 0.000 2.224 57 E HA 0.571 4.921 4.350 0.001 0.000 0.265 57 E C -1.684 174.461 176.600 -0.759 0.000 0.878 57 E CA -0.380 55.739 56.400 -0.469 0.000 0.759 57 E CB 1.184 30.735 29.700 -0.248 0.000 1.164 57 E HN 0.328 nan 8.360 nan 0.000 0.414 58 F N 3.143 122.897 119.950 -0.327 0.000 2.611 58 F HA 0.431 4.959 4.527 0.001 0.000 0.324 58 F C -1.742 173.941 175.800 -0.195 0.000 1.061 58 F CA -2.298 55.579 58.000 -0.205 0.000 0.954 58 F CB 1.791 40.716 39.000 -0.124 0.000 1.301 58 F HN 0.386 nan 8.300 nan 0.000 0.482 59 P HA 0.039 nan 4.420 nan 0.000 0.236 59 P C -0.652 176.670 177.300 0.036 0.000 1.177 59 P CA 0.619 63.735 63.100 0.027 0.000 0.773 59 P CB 0.301 32.026 31.700 0.041 0.000 0.878 60 S N -2.781 112.964 115.700 0.074 0.000 2.542 60 S HA 0.337 4.807 4.470 0.001 0.000 0.276 60 S C 0.604 175.228 174.600 0.039 0.000 1.148 60 S CA -0.942 57.288 58.200 0.049 0.000 0.886 60 S CB 1.399 64.632 63.200 0.055 0.000 1.109 60 S HN -0.158 nan 8.310 nan 0.000 0.458 61 R N 0.711 121.225 120.500 0.024 0.000 2.119 61 R HA -0.207 4.133 4.340 0.001 0.000 0.246 61 R C 1.801 178.118 176.300 0.028 0.000 1.146 61 R CA 2.355 58.466 56.100 0.018 0.000 0.962 61 R CB -0.416 29.891 30.300 0.011 0.000 0.863 61 R HN 0.804 nan 8.270 nan 0.000 0.442 62 E N 0.636 120.859 120.200 0.038 0.000 2.017 62 E HA -0.175 4.175 4.350 0.001 0.000 0.193 62 E C 1.549 178.226 176.600 0.129 0.000 0.997 62 E CA 1.971 58.417 56.400 0.077 0.000 0.804 62 E CB -0.189 29.549 29.700 0.063 0.000 0.757 62 E HN 0.326 nan 8.360 nan 0.000 0.448 63 D N -0.122 120.354 120.400 0.128 0.000 2.149 63 D HA -0.194 4.446 4.640 0.001 0.000 0.198 63 D C 1.741 178.003 176.300 -0.064 0.000 0.990 63 D CA 1.489 55.616 54.000 0.210 0.000 0.839 63 D CB -0.319 40.650 40.800 0.282 0.000 0.948 63 D HN 0.299 nan 8.370 nan 0.000 0.460 64 A N 0.263 122.821 122.820 -0.438 0.000 1.898 64 A HA -0.197 4.123 4.320 0.001 0.000 0.216 64 A C 2.177 179.542 177.584 -0.365 0.000 1.181 64 A CA 1.173 52.464 52.037 -1.244 0.000 0.620 64 A CB -0.966 17.367 19.000 -1.111 0.000 0.819 64 A HN 0.327 nan 8.150 nan 0.000 0.442 65 Y N 1.359 121.549 120.300 -0.183 0.000 2.133 65 Y HA -0.226 4.324 4.550 0.001 0.000 0.287 65 Y C 2.284 178.215 175.900 0.053 0.000 1.134 65 Y CA 2.135 60.236 58.100 0.002 0.000 1.133 65 Y CB -0.266 38.197 38.460 0.005 0.000 0.987 65 Y HN 0.313 nan 8.280 nan 0.000 0.502 66 N N -0.029 118.758 118.700 0.146 0.000 2.094 66 N HA -0.271 4.469 4.740 0.001 0.000 0.191 66 N C 1.540 176.782 175.510 -0.448 0.000 1.023 66 N CA 1.730 54.776 53.050 -0.007 0.000 0.857 66 N CB -1.249 37.362 38.487 0.207 0.000 1.013 66 N HN 0.696 nan 8.380 nan 0.000 0.426 67 W N 1.082 121.859 121.300 -0.871 0.000 2.338 67 W HA -0.225 4.436 4.660 0.000 0.000 0.304 67 W C 2.252 178.421 176.519 -0.584 0.000 1.212 67 W CA 1.196 57.910 57.345 -1.053 0.000 1.264 67 W CB -0.846 28.270 29.460 -0.573 0.000 1.142 67 W HN 0.151 nan 8.180 nan 0.000 0.512 68 Y N -0.492 119.343 120.300 -0.775 0.000 2.439 68 Y HA -0.117 4.433 4.550 0.000 0.000 0.292 68 Y C 2.047 177.401 175.900 -0.910 0.000 1.130 68 Y CA 2.060 59.487 58.100 -1.122 0.000 1.254 68 Y CB -0.475 37.521 38.460 -0.773 0.000 1.000 68 Y HN 0.038 nan 8.280 nan 0.000 0.554 69 H N -0.896 117.863 119.070 -0.518 0.000 2.505 69 H HA 0.278 4.834 4.556 0.001 0.000 0.289 69 H C 0.287 175.433 175.328 -0.303 0.000 1.052 69 H CA 0.040 55.855 56.048 -0.389 0.000 1.156 69 H CB 0.269 29.802 29.762 -0.382 0.000 1.507 69 H HN 0.068 nan 8.280 nan 0.000 0.548 70 S N 1.246 116.756 115.700 -0.316 0.000 2.564 70 S HA -0.036 4.435 4.470 0.001 0.000 0.278 70 S C 1.623 176.135 174.600 -0.147 0.000 1.333 70 S CA -0.436 57.660 58.200 -0.174 0.000 1.048 70 S CB 1.247 64.332 63.200 -0.192 0.000 0.900 70 S HN 0.610 nan 8.310 nan 0.000 0.505 71 E N 2.239 122.403 120.200 -0.060 0.000 2.204 71 E HA -0.233 4.118 4.350 0.001 0.000 0.195 71 E C 0.837 177.393 176.600 -0.074 0.000 0.990 71 E CA 1.307 57.666 56.400 -0.069 0.000 0.821 71 E CB -0.114 29.569 29.700 -0.028 0.000 0.750 71 E HN 0.670 nan 8.360 nan 0.000 0.477 72 E N 0.293 120.476 120.200 -0.027 0.000 2.072 72 E HA -0.174 4.176 4.350 0.001 0.000 0.191 72 E C 1.678 178.247 176.600 -0.052 0.000 0.985 72 E CA 1.481 57.879 56.400 -0.003 0.000 0.801 72 E CB -0.336 29.417 29.700 0.088 0.000 0.750 72 E HN 0.455 nan 8.360 nan 0.000 0.452 73 Y N 0.944 121.086 120.300 -0.263 0.000 2.365 73 Y HA -0.079 4.471 4.550 0.000 0.000 0.293 73 Y C 1.970 177.612 175.900 -0.430 0.000 1.119 73 Y CA 0.810 58.674 58.100 -0.394 0.000 1.203 73 Y CB 0.289 38.263 38.460 -0.810 0.000 1.026 73 Y HN -0.081 nan 8.280 nan 0.000 0.549 74 Q N 0.402 119.973 119.800 -0.382 0.000 2.181 74 Q HA -0.152 4.189 4.340 0.001 0.000 0.205 74 Q C 2.200 177.990 176.000 -0.351 0.000 0.980 74 Q CA 1.344 56.901 55.803 -0.410 0.000 0.862 74 Q CB -0.602 27.969 28.738 -0.278 0.000 0.905 74 Q HN 0.603 nan 8.270 nan 0.000 0.429 75 A N -0.058 122.601 122.820 -0.268 0.000 2.235 75 A HA 0.054 4.375 4.320 0.001 0.000 0.208 75 A C 1.690 179.155 177.584 -0.199 0.000 1.172 75 A CA 0.264 52.187 52.037 -0.190 0.000 0.786 75 A CB -0.205 18.724 19.000 -0.119 0.000 0.804 75 A HN 0.284 nan 8.150 nan 0.000 0.479 76 L N -1.058 119.977 121.223 -0.313 0.000 2.640 76 L HA 0.210 4.551 4.340 0.001 0.000 0.230 76 L C 1.788 178.532 176.870 -0.209 0.000 1.123 76 L CA 0.001 54.723 54.840 -0.197 0.000 0.900 76 L CB -0.204 41.737 42.059 -0.195 0.000 1.146 76 L HN 0.323 nan 8.230 nan 0.000 0.484 77 I N -0.328 120.032 120.570 -0.350 0.000 2.193 77 I HA -0.253 3.918 4.170 0.001 0.000 0.240 77 I C 2.731 178.703 176.117 -0.242 0.000 1.084 77 I CA 1.240 62.324 61.300 -0.361 0.000 1.365 77 I CB -0.177 37.603 38.000 -0.367 0.000 1.064 77 I HN 0.222 nan 8.210 nan 0.000 0.410 78 S N 0.335 115.929 115.700 -0.177 0.000 2.365 78 S HA -0.283 4.187 4.470 0.001 0.000 0.225 78 S C 2.225 176.758 174.600 -0.112 0.000 1.039 78 S CA 2.721 60.847 58.200 -0.124 0.000 1.033 78 S CB -0.496 62.648 63.200 -0.094 0.000 0.887 78 S HN 0.639 nan 8.310 nan 0.000 0.447 79 T N 0.728 115.224 114.554 -0.096 0.000 2.777 79 T HA -0.125 4.225 4.350 0.001 0.000 0.266 79 T C 1.975 176.601 174.700 -0.124 0.000 1.040 79 T CA 1.655 63.717 62.100 -0.064 0.000 1.141 79 T CB -0.579 68.286 68.868 -0.004 0.000 0.868 79 T HN 0.503 nan 8.240 nan 0.000 0.444 80 R N 0.737 121.083 120.500 -0.257 0.000 2.133 80 R HA -0.202 4.139 4.340 0.001 0.000 0.245 80 R C 1.993 178.090 176.300 -0.338 0.000 1.137 80 R CA 2.623 58.355 56.100 -0.615 0.000 0.947 80 R CB -0.745 29.014 30.300 -0.902 0.000 0.865 80 R HN 0.432 nan 8.270 nan 0.000 0.437 81 D N 0.305 120.571 120.400 -0.224 0.000 2.117 81 D HA -0.142 4.498 4.640 0.001 0.000 0.197 81 D C 1.944 178.194 176.300 -0.084 0.000 0.987 81 D CA 1.173 55.097 54.000 -0.127 0.000 0.829 81 D CB -0.157 40.583 40.800 -0.100 0.000 0.961 81 D HN 0.295 nan 8.370 nan 0.000 0.460 82 L N 0.000 121.176 121.223 -0.079 0.000 2.275 82 L HA 0.078 4.418 4.340 0.001 0.000 0.215 82 L C 1.633 178.481 176.870 -0.037 0.000 1.119 82 L CA 0.532 55.344 54.840 -0.047 0.000 0.790 82 L CB -0.495 41.541 42.059 -0.038 0.000 0.919 82 L HN -0.014 nan 8.230 nan 0.000 0.443 86 S N 0.607 116.361 115.700 0.089 0.000 2.596 86 S HA 0.665 5.135 4.470 0.001 0.000 0.270 86 S C -1.305 173.334 174.600 0.065 0.000 1.155 86 S CA -0.932 57.236 58.200 -0.053 0.000 0.827 86 S CB 2.770 66.038 63.200 0.114 0.000 1.130 86 S HN 0.434 nan 8.310 nan 0.000 0.467 87 Q N 0.578 120.366 119.800 -0.021 0.000 2.345 87 Q HA 0.707 5.047 4.340 0.001 0.000 0.268 87 Q C -1.797 174.314 176.000 0.184 0.000 1.054 87 Q CA -0.816 55.069 55.803 0.138 0.000 0.835 87 Q CB 1.523 30.332 28.738 0.119 0.000 1.339 87 Q HN 0.652 nan 8.270 nan 0.000 0.447 88 F N 1.354 121.303 119.950 -0.002 0.000 2.477 88 F HA 0.322 4.850 4.527 0.000 0.000 0.335 88 F C -0.566 175.215 175.800 -0.032 0.000 1.130 88 F CA -0.752 57.237 58.000 -0.018 0.000 0.948 88 F CB 2.471 41.402 39.000 -0.114 0.000 1.154 88 F HN 0.527 nan 8.300 nan 0.000 0.439 89 Q N 3.958 123.811 119.800 0.088 0.000 2.322 89 Q HA 0.485 4.826 4.340 0.001 0.000 0.265 89 Q C -0.998 175.058 176.000 0.093 0.000 0.985 89 Q CA -0.383 55.468 55.803 0.080 0.000 0.849 89 Q CB 2.611 31.387 28.738 0.064 0.000 1.274 89 Q HN 0.603 nan 8.270 nan 0.000 0.449 90 L N 3.852 125.130 121.223 0.091 0.000 2.272 90 L HA 0.349 4.689 4.340 0.001 0.000 0.289 90 L C -0.408 176.526 176.870 0.106 0.000 1.032 90 L CA -0.161 54.744 54.840 0.109 0.000 0.810 90 L CB 0.814 42.937 42.059 0.107 0.000 1.205 90 L HN 0.787 nan 8.230 nan 0.000 0.422 91 I N 3.248 123.899 120.570 0.136 0.000 4.139 91 I HA 0.212 4.382 4.170 0.001 0.000 0.320 91 I C 1.611 177.813 176.117 0.142 0.000 1.290 91 I CA 0.170 61.551 61.300 0.136 0.000 1.253 91 I CB 0.074 38.166 38.000 0.152 0.000 1.122 91 I HN 0.654 nan 8.210 nan 0.000 0.421 92 G N 0.000 108.886 108.800 0.143 0.000 5.446 92 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 92 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 92 G CA 0.000 45.158 45.100 0.096 0.000 0.502 92 G HN 0.000 nan 8.290 nan 0.000 0.925