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 2bvz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDAARELR IRDNVRRVMV VKSQEPFL 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 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.629 32.600 0.049 0.000 1.302 2 R N 0.889 121.417 120.500 0.048 0.000 2.837 2 R HA 0.649 5.019 4.340 0.050 0.000 0.271 2 R C -1.217 174.971 176.300 -0.187 0.000 0.993 2 R CA -0.935 55.100 56.100 -0.109 0.000 0.931 2 R CB 2.572 32.753 30.300 -0.199 0.000 1.206 2 R HN 0.695 nan 8.270 nan 0.000 0.474 3 R N 1.569 121.871 120.500 -0.331 0.000 2.294 3 R HA 0.399 4.769 4.340 0.050 0.000 0.319 3 R C -1.072 174.976 176.300 -0.419 0.000 0.984 3 R CA -0.131 55.836 56.100 -0.221 0.000 0.861 3 R CB 0.589 30.828 30.300 -0.101 0.000 1.104 3 R HN 0.493 nan 8.270 nan 0.000 0.451 4 Y N 1.010 121.306 120.300 -0.007 0.000 2.602 4 Y HA 0.349 4.924 4.550 0.042 0.000 0.342 4 Y C -0.297 175.566 175.900 -0.062 0.000 1.029 4 Y CA -0.919 57.170 58.100 -0.018 0.000 1.080 4 Y CB 2.202 40.641 38.460 -0.035 0.000 1.284 4 Y HN 0.461 nan 8.280 nan 0.000 0.485 5 E N 1.084 121.363 120.200 0.132 0.000 2.165 5 E HA 0.533 4.913 4.350 0.050 0.000 0.266 5 E C -1.560 175.005 176.600 -0.059 0.000 0.889 5 E CA -0.735 55.629 56.400 -0.060 0.000 0.756 5 E CB 2.233 32.033 29.700 0.167 0.000 1.131 5 E HN 0.245 nan 8.360 nan 0.000 0.411 6 V N 4.038 123.837 119.914 -0.192 0.000 2.347 6 V HA 0.236 4.386 4.120 0.050 0.000 0.280 6 V C -0.206 175.882 176.094 -0.010 0.000 1.021 6 V CA -0.920 61.325 62.300 -0.092 0.000 0.847 6 V CB 1.103 32.838 31.823 -0.147 0.000 0.990 6 V HN 0.605 nan 8.190 nan 0.000 0.444 7 N N 5.824 124.564 118.700 0.067 0.000 2.444 7 N HA 0.572 5.342 4.740 0.050 0.000 0.262 7 N C -0.900 174.641 175.510 0.052 0.000 0.974 7 N CA -0.211 52.931 53.050 0.153 0.000 0.933 7 N CB 2.326 40.936 38.487 0.205 0.000 1.137 7 N HN 0.542 nan 8.380 nan 0.000 0.498 8 I N 1.695 122.302 120.570 0.063 0.000 2.474 8 I HA 0.364 4.564 4.170 0.050 0.000 0.294 8 I C -0.243 175.782 176.117 -0.153 0.000 1.005 8 I CA -1.046 60.239 61.300 -0.025 0.000 1.113 8 I CB 2.181 40.211 38.000 0.051 0.000 1.289 8 I HN -0.032 nan 8.210 nan 0.000 0.436 9 V N 6.890 126.649 119.914 -0.259 0.000 2.417 9 V HA 0.486 4.636 4.120 0.050 0.000 0.291 9 V C 0.002 176.009 176.094 -0.145 0.000 1.024 9 V CA -0.495 61.562 62.300 -0.406 0.000 0.861 9 V CB 1.687 33.158 31.823 -0.586 0.000 0.985 9 V HN 0.486 nan 8.190 nan 0.000 0.436 10 L N 2.813 124.022 121.223 -0.023 0.000 2.313 10 L HA 0.567 4.937 4.340 0.050 0.000 0.268 10 L C 0.440 177.340 176.870 0.051 0.000 1.010 10 L CA -0.933 53.928 54.840 0.036 0.000 0.814 10 L CB 1.497 43.610 42.059 0.089 0.000 1.304 10 L HN 0.596 nan 8.230 nan 0.000 0.441 11 N N 3.096 121.811 118.700 0.024 0.000 2.294 11 N HA -0.038 4.732 4.740 0.050 0.000 0.263 11 N C -1.723 173.818 175.510 0.051 0.000 1.281 11 N CA -0.872 52.193 53.050 0.025 0.000 0.846 11 N CB 0.885 39.375 38.487 0.005 0.000 1.061 11 N HN 0.349 nan 8.380 nan 0.000 0.478 12 P HA -0.009 nan 4.420 nan 0.000 0.236 12 P C -0.281 177.054 177.300 0.059 0.000 1.177 12 P CA 0.707 63.876 63.100 0.114 0.000 0.773 12 P CB 0.362 32.135 31.700 0.123 0.000 0.878 13 N N 0.125 118.840 118.700 0.025 0.000 2.279 13 N HA 0.156 4.926 4.740 0.050 0.000 0.226 13 N C 0.380 175.879 175.510 -0.018 0.000 1.126 13 N CA 0.023 53.078 53.050 0.008 0.000 0.846 13 N CB 0.449 38.943 38.487 0.011 0.000 1.050 13 N HN 0.280 nan 8.380 nan 0.000 0.502 14 L N 1.294 122.489 121.223 -0.046 0.000 2.375 14 L HA 0.193 4.563 4.340 0.050 0.000 0.271 14 L C 0.396 177.215 176.870 -0.085 0.000 1.107 14 L CA -0.887 53.912 54.840 -0.069 0.000 0.806 14 L CB 0.641 42.641 42.059 -0.097 0.000 1.146 14 L HN 0.080 nan 8.230 nan 0.000 0.447 15 D N 0.256 120.618 120.400 -0.064 0.000 2.348 15 D HA 0.040 4.710 4.640 0.050 0.000 0.249 15 D C 0.813 177.066 176.300 -0.079 0.000 1.110 15 D CA -0.725 53.240 54.000 -0.059 0.000 0.967 15 D CB 0.640 41.419 40.800 -0.035 0.000 1.139 15 D HN 0.631 nan 8.370 nan 0.000 0.466 16 Q N 0.119 119.877 119.800 -0.070 0.000 2.268 16 Q HA -0.284 4.086 4.340 0.050 0.000 0.210 16 Q C 1.549 177.516 176.000 -0.056 0.000 0.988 16 Q CA 1.963 57.724 55.803 -0.071 0.000 0.883 16 Q CB -0.339 28.375 28.738 -0.040 0.000 0.911 16 Q HN 0.385 nan 8.270 nan 0.000 0.430 17 S N 0.454 116.129 115.700 -0.042 0.000 2.355 17 S HA -0.169 4.331 4.470 0.050 0.000 0.222 17 S C 1.959 176.539 174.600 -0.034 0.000 1.031 17 S CA 1.413 59.595 58.200 -0.030 0.000 0.993 17 S CB -0.095 63.092 63.200 -0.022 0.000 0.859 17 S HN 0.623 nan 8.310 nan 0.000 0.453 18 Q N 0.410 120.185 119.800 -0.042 0.000 2.119 18 Q HA -0.003 4.367 4.340 0.050 0.000 0.201 18 Q C 2.201 178.169 176.000 -0.053 0.000 0.972 18 Q CA 0.936 56.715 55.803 -0.041 0.000 0.847 18 Q CB -0.295 28.418 28.738 -0.042 0.000 0.903 18 Q HN 0.400 nan 8.270 nan 0.000 0.433 19 L N 1.005 122.175 121.223 -0.087 0.000 2.017 19 L HA -0.154 4.216 4.340 0.050 0.000 0.208 19 L C 2.204 179.040 176.870 -0.056 0.000 1.073 19 L CA 2.175 56.944 54.840 -0.119 0.000 0.745 19 L CB -1.172 40.749 42.059 -0.229 0.000 0.894 19 L HN 0.212 nan 8.230 nan 0.000 0.432 20 A N -0.246 122.550 122.820 -0.040 0.000 1.940 20 A HA -0.241 4.109 4.320 0.050 0.000 0.219 20 A C 2.208 179.795 177.584 0.003 0.000 1.176 20 A CA 1.794 53.826 52.037 -0.009 0.000 0.631 20 A CB -0.753 18.242 19.000 -0.008 0.000 0.814 20 A HN 0.485 nan 8.150 nan 0.000 0.446 21 L N -0.153 121.067 121.223 -0.006 0.000 2.027 21 L HA -0.119 4.251 4.340 0.050 0.000 0.206 21 L C 2.193 179.066 176.870 0.006 0.000 1.074 21 L CA 2.251 57.091 54.840 -0.000 0.000 0.745 21 L CB -0.692 41.362 42.059 -0.007 0.000 0.898 21 L HN 0.347 nan 8.230 nan 0.000 0.433 22 E N 0.227 120.428 120.200 0.002 0.000 2.118 22 E HA -0.248 4.132 4.350 0.050 0.000 0.195 22 E C 2.162 178.783 176.600 0.036 0.000 0.992 22 E CA 1.351 57.757 56.400 0.010 0.000 0.804 22 E CB -0.224 29.479 29.700 0.004 0.000 0.741 22 E HN 0.582 nan 8.360 nan 0.000 0.458 23 K N 0.666 121.101 120.400 0.058 0.000 2.057 23 K HA -0.133 4.217 4.320 0.050 0.000 0.207 23 K C 2.193 178.848 176.600 0.092 0.000 1.049 23 K CA 1.138 57.492 56.287 0.113 0.000 0.931 23 K CB -0.084 32.483 32.500 0.112 0.000 0.714 23 K HN 0.160 nan 8.250 nan 0.000 0.440 24 E N 0.729 120.962 120.200 0.054 0.000 2.106 24 E HA -0.147 4.233 4.350 0.050 0.000 0.192 24 E C 2.037 178.652 176.600 0.026 0.000 0.984 24 E CA 0.904 57.328 56.400 0.041 0.000 0.806 24 E CB -0.062 29.653 29.700 0.026 0.000 0.750 24 E HN 0.277 nan 8.360 nan 0.000 0.458 25 I N 0.864 121.444 120.570 0.016 0.000 2.226 25 I HA -0.275 3.925 4.170 0.050 0.000 0.245 25 I C 2.309 178.419 176.117 -0.012 0.000 1.100 25 I CA 0.997 62.300 61.300 0.003 0.000 1.374 25 I CB -0.207 37.793 38.000 -0.000 0.000 1.057 25 I HN 0.113 nan 8.210 nan 0.000 0.413 26 I N 0.382 120.939 120.570 -0.022 0.000 2.179 26 I HA -0.341 3.859 4.170 0.050 0.000 0.242 26 I C 2.723 178.767 176.117 -0.121 0.000 1.088 26 I CA 1.517 62.760 61.300 -0.095 0.000 1.357 26 I CB -0.343 37.583 38.000 -0.125 0.000 1.051 26 I HN 0.288 nan 8.210 nan 0.000 0.409 27 Q N 1.229 121.004 119.800 -0.042 0.000 2.061 27 Q HA -0.270 4.100 4.340 0.050 0.000 0.204 27 Q C 2.349 178.344 176.000 -0.008 0.000 0.984 27 Q CA 1.879 57.677 55.803 -0.008 0.000 0.846 27 Q CB -0.213 28.568 28.738 0.072 0.000 0.902 27 Q HN 0.269 nan 8.270 nan 0.000 0.421 28 R N -0.589 119.912 120.500 0.002 0.000 2.081 28 R HA -0.153 4.217 4.340 0.050 0.000 0.235 28 R C 2.095 178.405 176.300 0.017 0.000 1.131 28 R CA 1.381 57.485 56.100 0.007 0.000 0.960 28 R CB -0.444 29.860 30.300 0.006 0.000 0.856 28 R HN 0.386 nan 8.270 nan 0.000 0.436 29 A N 1.068 123.901 122.820 0.023 0.000 1.877 29 A HA -0.117 4.233 4.320 0.050 0.000 0.216 29 A C 2.211 179.885 177.584 0.150 0.000 1.186 29 A CA 1.149 53.242 52.037 0.093 0.000 0.620 29 A CB -0.529 18.502 19.000 0.050 0.000 0.822 29 A HN 0.337 nan 8.150 nan 0.000 0.443 30 L N -0.731 120.502 121.223 0.017 0.000 2.046 30 L HA -0.218 4.152 4.340 0.050 0.000 0.208 30 L C 2.603 179.507 176.870 0.057 0.000 1.077 30 L CA 1.757 56.596 54.840 -0.002 0.000 0.747 30 L CB -0.614 41.372 42.059 -0.122 0.000 0.896 30 L HN 0.479 nan 8.230 nan 0.000 0.432 31 E N -0.202 120.016 120.200 0.031 0.000 2.150 31 E HA -0.167 4.213 4.350 0.050 0.000 0.193 31 E C 1.763 178.370 176.600 0.012 0.000 0.985 31 E CA 0.661 57.075 56.400 0.023 0.000 0.814 31 E CB -0.062 29.645 29.700 0.012 0.000 0.752 31 E HN 0.421 nan 8.360 nan 0.000 0.466 32 N N -0.052 118.650 118.700 0.003 0.000 2.453 32 N HA -0.108 4.662 4.740 0.050 0.000 0.183 32 N C 0.482 175.855 175.510 -0.227 0.000 1.041 32 N CA 0.891 53.876 53.050 -0.108 0.000 0.900 32 N CB 0.086 38.486 38.487 -0.146 0.000 0.961 32 N HN 0.265 nan 8.380 nan 0.000 0.443 33 Y N -0.651 119.625 120.300 -0.040 0.000 2.524 33 Y HA 0.306 4.887 4.550 0.053 0.000 0.266 33 Y C 1.508 177.389 175.900 -0.031 0.000 1.180 33 Y CA 0.013 58.088 58.100 -0.041 0.000 1.244 33 Y CB 0.354 38.779 38.460 -0.058 0.000 1.125 33 Y HN 0.046 nan 8.280 nan 0.000 0.524 34 G N -0.067 108.769 108.800 0.060 0.000 2.141 34 G HA2 -0.176 3.814 3.960 0.050 0.000 0.231 34 G HA3 -0.176 3.814 3.960 0.050 0.000 0.231 34 G C 0.209 175.139 174.900 0.050 0.000 0.984 34 G CA -0.104 45.023 45.100 0.044 0.000 0.660 34 G HN 0.577 nan 8.290 nan 0.000 0.525 35 A N 0.114 122.966 122.820 0.053 0.000 2.327 35 A HA 0.783 5.133 4.320 0.050 0.000 0.283 35 A C 0.621 178.226 177.584 0.034 0.000 1.127 35 A CA -0.250 51.812 52.037 0.042 0.000 0.810 35 A CB 0.450 19.463 19.000 0.022 0.000 1.066 35 A HN 0.427 nan 8.150 nan 0.000 0.492 36 R N 1.774 122.297 120.500 0.039 0.000 2.215 36 R HA 0.384 4.754 4.340 0.050 0.000 0.336 36 R C -1.182 175.142 176.300 0.040 0.000 0.996 36 R CA -0.482 55.639 56.100 0.036 0.000 0.847 36 R CB 1.402 31.724 30.300 0.036 0.000 1.127 36 R HN 0.484 nan 8.270 nan 0.000 0.465 37 V N 4.496 124.437 119.914 0.045 0.000 2.387 37 V HA 0.013 4.163 4.120 0.050 0.000 0.260 37 V C 1.022 177.148 176.094 0.052 0.000 1.054 37 V CA 0.300 62.638 62.300 0.063 0.000 0.967 37 V CB 0.799 32.684 31.823 0.103 0.000 1.036 37 V HN 0.833 nan 8.190 nan 0.000 0.481 38 E N 3.321 123.546 120.200 0.042 0.000 2.190 38 E HA 0.085 4.465 4.350 0.050 0.000 0.191 38 E C 0.709 177.329 176.600 0.034 0.000 0.978 38 E CA 0.418 56.844 56.400 0.043 0.000 0.839 38 E CB 0.598 30.334 29.700 0.059 0.000 0.787 38 E HN 0.590 nan 8.360 nan 0.000 0.473 39 K N 0.440 120.843 120.400 0.006 0.000 2.542 39 K HA 0.363 4.713 4.320 0.050 0.000 0.259 39 K C -1.960 174.589 176.600 -0.083 0.000 0.932 39 K CA -0.434 55.844 56.287 -0.014 0.000 0.820 39 K CB 2.353 34.869 32.500 0.027 0.000 1.345 39 K HN -0.180 nan 8.250 nan 0.000 0.432 40 V N 3.060 122.910 119.914 -0.106 0.000 2.577 40 V HA 0.476 4.626 4.120 0.050 0.000 0.303 40 V C -1.044 174.969 176.094 -0.135 0.000 1.042 40 V CA -0.813 61.315 62.300 -0.286 0.000 0.872 40 V CB 1.806 33.421 31.823 -0.346 0.000 0.998 40 V HN 0.722 nan 8.190 nan 0.000 0.423 41 E N 2.739 122.902 120.200 -0.062 0.000 2.234 41 E HA 0.448 4.828 4.350 0.050 0.000 0.266 41 E C -0.939 175.658 176.600 -0.006 0.000 0.877 41 E CA -0.568 55.831 56.400 -0.002 0.000 0.758 41 E CB 2.865 32.591 29.700 0.045 0.000 1.170 41 E HN 0.672 nan 8.360 nan 0.000 0.415 42 E N 2.927 123.123 120.200 -0.008 0.000 2.055 42 E HA 0.131 4.511 4.350 0.050 0.000 0.274 42 E C 0.475 177.042 176.600 -0.056 0.000 0.949 42 E CA -0.251 56.164 56.400 0.026 0.000 0.775 42 E CB 0.954 30.721 29.700 0.113 0.000 1.097 42 E HN 0.189 nan 8.360 nan 0.000 0.404 43 L N 2.525 123.689 121.223 -0.098 0.000 2.209 43 L HA 0.145 4.515 4.340 0.050 0.000 0.207 43 L C 1.234 177.940 176.870 -0.273 0.000 1.094 43 L CA 1.275 56.025 54.840 -0.150 0.000 0.790 43 L CB -0.677 41.325 42.059 -0.095 0.000 0.932 43 L HN 0.810 nan 8.230 nan 0.000 0.447 44 G N -0.811 107.654 108.800 -0.559 0.000 2.512 44 G HA2 -0.200 3.790 3.960 0.050 0.000 0.210 44 G HA3 -0.200 3.790 3.960 0.050 0.000 0.210 44 G C -0.589 174.022 174.900 -0.481 0.000 1.295 44 G CA -0.527 44.131 45.100 -0.736 0.000 0.934 44 G HN 0.037 nan 8.290 nan 0.000 0.554 45 L N 0.977 122.078 121.223 -0.202 0.000 2.367 45 L HA 0.605 4.975 4.340 0.050 0.000 0.275 45 L C 1.086 177.887 176.870 -0.115 0.000 1.129 45 L CA -0.072 54.746 54.840 -0.038 0.000 0.839 45 L CB 0.671 42.762 42.059 0.052 0.000 1.133 45 L HN 0.576 nan 8.230 nan 0.000 0.453 46 R N 1.851 122.294 120.500 -0.095 0.000 2.808 46 R HA 0.509 4.879 4.340 0.050 0.000 0.272 46 R C -1.066 175.210 176.300 -0.039 0.000 0.995 46 R CA -1.263 54.702 56.100 -0.225 0.000 0.917 46 R CB 2.004 31.858 30.300 -0.742 0.000 1.217 46 R HN 0.314 nan 8.270 nan 0.000 0.471 47 R N 1.998 122.463 120.500 -0.059 0.000 2.267 47 R HA 0.259 4.629 4.340 0.050 0.000 0.319 47 R C -0.694 175.617 176.300 0.018 0.000 1.067 47 R CA -0.109 55.990 56.100 -0.002 0.000 0.936 47 R CB 0.128 30.419 30.300 -0.015 0.000 1.006 47 R HN 0.508 nan 8.270 nan 0.000 0.452 48 L N 3.924 125.179 121.223 0.053 0.000 2.452 48 L HA 0.221 4.591 4.340 0.050 0.000 0.267 48 L C 1.501 178.356 176.870 -0.025 0.000 1.188 48 L CA 0.066 54.920 54.840 0.024 0.000 0.821 48 L CB 0.880 42.907 42.059 -0.054 0.000 1.102 48 L HN 0.876 nan 8.230 nan 0.000 0.470 49 A N 2.740 125.522 122.820 -0.063 0.000 2.024 49 A HA -0.108 4.242 4.320 0.050 0.000 0.220 49 A C 0.276 177.934 177.584 0.123 0.000 1.164 49 A CA 1.479 53.532 52.037 0.026 0.000 0.643 49 A CB -0.477 18.569 19.000 0.078 0.000 0.806 49 A HN 0.724 nan 8.150 nan 0.000 0.451 50 Y N -4.101 116.231 120.300 0.052 0.000 2.521 50 Y HA 0.595 5.171 4.550 0.043 0.000 0.328 50 Y C -3.287 172.637 175.900 0.041 0.000 1.151 50 Y CA -3.459 54.665 58.100 0.039 0.000 1.054 50 Y CB 0.144 38.623 38.460 0.030 0.000 1.338 50 Y HN -0.092 nan 8.280 nan 0.000 0.453 51 P HA 0.263 nan 4.420 nan 0.000 0.266 51 P C -0.633 176.754 177.300 0.146 0.000 1.195 51 P CA 0.441 63.603 63.100 0.103 0.000 0.768 51 P CB 1.530 33.288 31.700 0.096 0.000 0.838 52 I N 0.982 121.591 120.570 0.065 0.000 2.533 52 I HA 0.386 4.586 4.170 0.050 0.000 0.290 52 I C 0.514 176.659 176.117 0.046 0.000 1.056 52 I CA -1.026 60.318 61.300 0.072 0.000 1.057 52 I CB 1.890 39.901 38.000 0.018 0.000 1.240 52 I HN 0.507 nan 8.210 nan 0.000 0.423 53 A N 4.918 127.767 122.820 0.049 0.000 2.832 53 A HA -0.299 4.051 4.320 0.050 0.000 0.280 53 A C 1.234 178.838 177.584 0.033 0.000 1.464 53 A CA 1.552 53.609 52.037 0.033 0.000 0.804 53 A CB -1.652 17.361 19.000 0.022 0.000 1.020 53 A HN 1.044 nan 8.150 nan 0.000 0.563 54 K N -2.269 118.157 120.400 0.043 0.000 3.547 54 K HA -0.184 4.166 4.320 0.050 0.000 0.309 54 K C -0.569 176.054 176.600 0.038 0.000 1.324 54 K CA 1.767 58.077 56.287 0.040 0.000 0.988 54 K CB -1.320 31.198 32.500 0.030 0.000 1.261 54 K HN 0.781 nan 8.250 nan 0.000 0.444 55 D N 0.170 120.592 120.400 0.036 0.000 2.232 55 D HA 0.157 4.827 4.640 0.050 0.000 0.242 55 D C -1.638 174.684 176.300 0.037 0.000 1.093 55 D CA -1.558 52.463 54.000 0.035 0.000 0.845 55 D CB 1.463 42.283 40.800 0.033 0.000 1.124 55 D HN 0.044 nan 8.370 nan 0.000 0.467 56 P HA -0.049 nan 4.420 nan 0.000 0.241 56 P C -0.042 177.283 177.300 0.042 0.000 1.191 56 P CA 0.582 63.705 63.100 0.038 0.000 0.771 56 P CB 0.647 32.370 31.700 0.038 0.000 0.929 57 Q N -1.071 118.762 119.800 0.056 0.000 2.484 57 Q HA 0.739 5.109 4.340 0.050 0.000 0.285 57 Q C -0.865 175.205 176.000 0.117 0.000 1.097 57 Q CA -1.116 54.740 55.803 0.089 0.000 0.802 57 Q CB 2.112 30.898 28.738 0.079 0.000 1.444 57 Q HN -0.104 nan 8.270 nan 0.000 0.429 58 G N -0.169 108.755 108.800 0.207 0.000 2.695 58 G HA2 0.415 4.405 3.960 0.050 0.000 0.290 58 G HA3 0.415 4.405 3.960 0.050 0.000 0.290 58 G C -2.434 172.669 174.900 0.338 0.000 1.410 58 G CA -0.733 44.484 45.100 0.195 0.000 0.844 58 G HN 0.514 nan 8.290 nan 0.000 0.478 59 Y N 0.855 121.240 120.300 0.142 0.000 2.353 59 Y HA 0.644 5.227 4.550 0.054 0.000 0.340 59 Y C -0.820 175.197 175.900 0.194 0.000 0.972 59 Y CA -0.903 57.313 58.100 0.193 0.000 1.157 59 Y CB 0.597 39.114 38.460 0.094 0.000 1.157 59 Y HN 0.276 nan 8.280 nan 0.000 0.495 60 F N 6.247 126.056 119.950 -0.237 0.000 2.396 60 F HA 0.498 5.047 4.527 0.037 0.000 0.343 60 F C -0.512 175.261 175.800 -0.045 0.000 1.104 60 F CA -0.699 57.249 58.000 -0.087 0.000 1.161 60 F CB 0.786 39.732 39.000 -0.089 0.000 1.146 60 F HN 0.286 nan 8.300 nan 0.000 0.522 61 L N 2.344 123.702 121.223 0.226 0.000 2.381 61 L HA 0.455 4.825 4.340 0.050 0.000 0.268 61 L C -1.464 175.591 176.870 0.308 0.000 0.997 61 L CA -0.789 54.188 54.840 0.229 0.000 0.818 61 L CB 2.391 44.624 42.059 0.290 0.000 1.310 61 L HN 0.712 nan 8.230 nan 0.000 0.416 62 W N 2.910 124.203 121.300 -0.012 0.000 2.785 62 W HA 0.624 5.302 4.660 0.031 0.000 0.333 62 W C -1.813 174.647 176.519 -0.098 0.000 1.062 62 W CA -0.495 56.877 57.345 0.045 0.000 1.233 62 W CB 1.322 30.796 29.460 0.023 0.000 1.413 62 W HN 0.212 nan 8.180 nan 0.000 0.489 63 Y N 3.452 123.323 120.300 -0.715 0.000 2.477 63 Y HA 0.328 4.906 4.550 0.045 0.000 0.347 63 Y C -0.291 174.953 175.900 -1.095 0.000 0.981 63 Y CA -1.139 56.542 58.100 -0.698 0.000 1.033 63 Y CB 2.379 40.645 38.460 -0.324 0.000 1.245 63 Y HN 0.419 nan 8.280 nan 0.000 0.455 64 Q N 3.376 122.759 119.800 -0.694 0.000 2.333 64 Q HA 0.738 5.108 4.340 0.050 0.000 0.265 64 Q C -1.555 174.373 176.000 -0.119 0.000 0.989 64 Q CA -0.816 54.727 55.803 -0.434 0.000 0.842 64 Q CB 1.483 30.103 28.738 -0.197 0.000 1.262 64 Q HN 0.677 nan 8.270 nan 0.000 0.451 65 V N 0.359 120.247 119.914 -0.042 0.000 3.078 65 V HA 0.668 4.818 4.120 0.050 0.000 0.311 65 V C -1.319 174.816 176.094 0.069 0.000 1.138 65 V CA -0.946 61.368 62.300 0.024 0.000 1.007 65 V CB 2.048 33.882 31.823 0.019 0.000 1.045 65 V HN 0.893 nan 8.190 nan 0.000 0.432 66 E N 3.602 123.843 120.200 0.068 0.000 2.191 66 E HA 0.770 5.150 4.350 0.050 0.000 0.263 66 E C -0.836 175.822 176.600 0.096 0.000 0.881 66 E CA -0.733 55.712 56.400 0.075 0.000 0.757 66 E CB 1.669 31.396 29.700 0.044 0.000 1.147 66 E HN 0.955 nan 8.360 nan 0.000 0.414 67 M N 1.591 121.282 119.600 0.151 0.000 2.721 67 M HA 0.602 5.112 4.480 0.050 0.000 0.271 67 M C -2.893 173.495 176.300 0.147 0.000 1.259 67 M CA -2.361 53.013 55.300 0.124 0.000 0.835 67 M CB 2.077 34.732 32.600 0.092 0.000 1.689 67 M HN 0.037 nan 8.290 nan 0.000 0.470 68 P HA 0.096 nan 4.420 nan 0.000 0.271 68 P C -0.187 177.172 177.300 0.098 0.000 1.226 68 P CA 0.105 63.260 63.100 0.092 0.000 0.765 68 P CB 0.491 32.229 31.700 0.064 0.000 0.835 69 E N 3.371 123.653 120.200 0.135 0.000 2.204 69 E HA -0.266 4.114 4.350 0.050 0.000 0.195 69 E C 0.911 177.527 176.600 0.027 0.000 0.990 69 E CA 1.206 57.683 56.400 0.128 0.000 0.821 69 E CB -0.473 29.338 29.700 0.184 0.000 0.750 69 E HN 0.456 nan 8.360 nan 0.000 0.477 70 D N 0.592 121.012 120.400 0.033 0.000 2.371 70 D HA -0.148 4.522 4.640 0.050 0.000 0.221 70 D C 1.458 177.763 176.300 0.009 0.000 0.986 70 D CA 0.410 54.420 54.000 0.017 0.000 0.899 70 D CB -0.037 40.780 40.800 0.027 0.000 0.902 70 D HN 0.165 nan 8.370 nan 0.000 0.530 71 R N 0.137 120.640 120.500 0.006 0.000 2.365 71 R HA 0.180 4.550 4.340 0.050 0.000 0.223 71 R C 2.223 178.461 176.300 -0.104 0.000 0.899 71 R CA -0.029 56.086 56.100 0.025 0.000 1.059 71 R CB 0.017 30.394 30.300 0.128 0.000 1.086 71 R HN 0.101 nan 8.270 nan 0.000 0.522 72 V N 2.413 122.224 119.914 -0.172 0.000 2.252 72 V HA -0.319 3.831 4.120 0.050 0.000 0.249 72 V C 2.362 178.287 176.094 -0.282 0.000 1.056 72 V CA 2.167 64.286 62.300 -0.302 0.000 1.022 72 V CB -0.640 30.891 31.823 -0.486 0.000 0.641 72 V HN 0.451 nan 8.190 nan 0.000 0.445 73 N N -0.237 118.337 118.700 -0.209 0.000 2.120 73 N HA -0.218 4.552 4.740 0.050 0.000 0.188 73 N C 1.553 176.938 175.510 -0.207 0.000 1.024 73 N CA 1.701 54.645 53.050 -0.177 0.000 0.852 73 N CB -0.099 38.321 38.487 -0.112 0.000 1.003 73 N HN 0.526 nan 8.380 nan 0.000 0.424 74 D N 0.663 120.930 120.400 -0.221 0.000 2.117 74 D HA -0.105 4.565 4.640 0.050 0.000 0.197 74 D C 1.843 177.768 176.300 -0.626 0.000 0.987 74 D CA 0.950 54.787 54.000 -0.271 0.000 0.829 74 D CB -0.244 40.509 40.800 -0.079 0.000 0.961 74 D HN 0.372 nan 8.370 nan 0.000 0.460 75 A N 1.423 123.721 122.820 -0.870 0.000 1.877 75 A HA -0.056 4.294 4.320 0.050 0.000 0.216 75 A C 2.378 179.666 177.584 -0.493 0.000 1.186 75 A CA 2.181 53.627 52.037 -0.985 0.000 0.620 75 A CB -0.701 17.897 19.000 -0.671 0.000 0.822 75 A HN 0.237 nan 8.150 nan 0.000 0.443 76 A N -0.124 122.485 122.820 -0.352 0.000 1.908 76 A HA -0.193 4.157 4.320 0.050 0.000 0.218 76 A C 2.238 179.709 177.584 -0.188 0.000 1.181 76 A CA 1.682 53.578 52.037 -0.235 0.000 0.627 76 A CB -0.468 18.417 19.000 -0.193 0.000 0.818 76 A HN 0.571 nan 8.150 nan 0.000 0.445 77 R N -0.824 119.564 120.500 -0.187 0.000 2.081 77 R HA -0.143 4.227 4.340 0.050 0.000 0.235 77 R C 2.266 178.498 176.300 -0.114 0.000 1.131 77 R CA 1.497 57.522 56.100 -0.126 0.000 0.960 77 R CB -0.291 29.946 30.300 -0.104 0.000 0.856 77 R HN 0.661 nan 8.270 nan 0.000 0.436 78 E N 1.266 121.373 120.200 -0.155 0.000 2.058 78 E HA -0.172 4.208 4.350 0.050 0.000 0.194 78 E C 1.805 178.355 176.600 -0.083 0.000 0.997 78 E CA 1.323 57.667 56.400 -0.092 0.000 0.801 78 E CB -0.219 29.426 29.700 -0.091 0.000 0.746 78 E HN 0.259 nan 8.360 nan 0.000 0.450 79 L N -0.021 121.127 121.223 -0.125 0.000 2.083 79 L HA -0.130 4.240 4.340 0.050 0.000 0.209 79 L C 2.645 179.469 176.870 -0.077 0.000 1.083 79 L CA 1.441 56.218 54.840 -0.105 0.000 0.752 79 L CB -0.430 41.544 42.059 -0.141 0.000 0.899 79 L HN 0.112 nan 8.230 nan 0.000 0.433 80 R N 0.398 120.852 120.500 -0.078 0.000 2.237 80 R HA -0.098 4.272 4.340 0.050 0.000 0.219 80 R C 2.247 178.523 176.300 -0.039 0.000 1.080 80 R CA 1.278 57.345 56.100 -0.056 0.000 0.995 80 R CB -0.394 29.873 30.300 -0.055 0.000 0.875 80 R HN 0.545 nan 8.270 nan 0.000 0.462 81 I N -1.140 119.408 120.570 -0.037 0.000 2.439 81 I HA -0.058 4.142 4.170 0.050 0.000 0.251 81 I C 0.413 176.518 176.117 -0.019 0.000 1.139 81 I CA 0.348 61.633 61.300 -0.024 0.000 1.438 81 I CB -0.179 37.810 38.000 -0.018 0.000 1.085 81 I HN -0.159 nan 8.210 nan 0.000 0.427 82 R N 2.901 123.387 120.500 -0.023 0.000 2.504 82 R HA -0.045 4.325 4.340 0.050 0.000 0.291 82 R C 0.568 176.858 176.300 -0.016 0.000 0.974 82 R CA 0.288 56.377 56.100 -0.018 0.000 1.077 82 R CB -0.031 30.256 30.300 -0.021 0.000 0.926 82 R HN 0.363 nan 8.270 nan 0.000 0.407 83 D N 1.631 122.023 120.400 -0.012 0.000 2.144 83 D HA -0.126 4.544 4.640 0.050 0.000 0.199 83 D C 0.934 177.228 176.300 -0.010 0.000 0.984 83 D CA 1.212 55.206 54.000 -0.009 0.000 0.834 83 D CB 0.210 41.006 40.800 -0.007 0.000 0.955 83 D HN 0.415 nan 8.370 nan 0.000 0.465 84 N N 0.025 118.718 118.700 -0.011 0.000 2.515 84 N HA -0.032 4.738 4.740 0.050 0.000 0.185 84 N C -0.157 175.346 175.510 -0.013 0.000 1.109 84 N CA 0.088 53.132 53.050 -0.011 0.000 0.903 84 N CB 0.736 39.216 38.487 -0.012 0.000 0.969 84 N HN 0.026 nan 8.380 nan 0.000 0.450 85 V N 2.651 122.553 119.914 -0.019 0.000 2.368 85 V HA 0.167 4.317 4.120 0.050 0.000 0.266 85 V C 1.310 177.383 176.094 -0.035 0.000 1.045 85 V CA -0.297 61.986 62.300 -0.029 0.000 0.899 85 V CB 1.448 33.249 31.823 -0.036 0.000 1.006 85 V HN 0.051 nan 8.190 nan 0.000 0.470 86 R N 3.278 123.749 120.500 -0.048 0.000 2.140 86 R HA 0.251 4.621 4.340 0.050 0.000 0.213 86 R C 0.898 177.161 176.300 -0.061 0.000 1.059 86 R CA 0.432 56.502 56.100 -0.050 0.000 1.000 86 R CB 0.231 30.495 30.300 -0.060 0.000 0.910 86 R HN 0.557 nan 8.270 nan 0.000 0.455 87 R N 0.033 120.477 120.500 -0.094 0.000 2.604 87 R HA 0.369 4.739 4.340 0.050 0.000 0.270 87 R C -1.832 174.414 176.300 -0.091 0.000 1.052 87 R CA -0.359 55.688 56.100 -0.089 0.000 0.902 87 R CB 2.146 32.370 30.300 -0.127 0.000 1.233 87 R HN -0.168 nan 8.270 nan 0.000 0.455 88 V N 4.626 124.502 119.914 -0.062 0.000 2.577 88 V HA 0.570 4.720 4.120 0.050 0.000 0.303 88 V C -0.516 175.554 176.094 -0.040 0.000 1.042 88 V CA -0.668 61.595 62.300 -0.062 0.000 0.872 88 V CB 1.849 33.625 31.823 -0.078 0.000 0.998 88 V HN 0.796 nan 8.190 nan 0.000 0.423 89 M N 5.140 124.726 119.600 -0.023 0.000 2.224 89 M HA 0.634 5.144 4.480 0.050 0.000 0.281 89 M C -1.942 174.364 176.300 0.011 0.000 1.025 89 M CA -0.413 54.890 55.300 0.006 0.000 0.954 89 M CB 1.948 34.573 32.600 0.042 0.000 1.639 89 M HN 0.458 nan 8.290 nan 0.000 0.461 90 V N 5.560 125.469 119.914 -0.008 0.000 2.384 90 V HA 0.681 4.831 4.120 0.050 0.000 0.287 90 V C -0.399 175.735 176.094 0.066 0.000 1.020 90 V CA -0.719 61.577 62.300 -0.007 0.000 0.850 90 V CB 1.443 33.195 31.823 -0.119 0.000 0.987 90 V HN 0.671 nan 8.190 nan 0.000 0.436 91 V N 1.829 121.829 119.914 0.144 0.000 2.864 91 V HA 0.655 4.804 4.120 0.050 0.000 0.314 91 V C -0.270 175.988 176.094 0.272 0.000 1.073 91 V CA -1.225 61.184 62.300 0.183 0.000 0.956 91 V CB 1.848 33.763 31.823 0.153 0.000 1.023 91 V HN 0.791 nan 8.190 nan 0.000 0.435 92 K N 1.929 122.460 120.400 0.218 0.000 2.350 92 K HA 0.316 4.666 4.320 0.050 0.000 0.279 92 K C 0.386 177.004 176.600 0.031 0.000 1.027 92 K CA 0.099 56.425 56.287 0.065 0.000 0.969 92 K CB 0.977 33.476 32.500 -0.001 0.000 0.954 92 K HN 1.029 nan 8.250 nan 0.000 0.474 93 S N 2.936 118.612 115.700 -0.040 0.000 2.533 93 S HA 0.016 4.516 4.470 0.050 0.000 0.282 93 S C 0.574 175.181 174.600 0.013 0.000 1.304 93 S CA 0.048 58.268 58.200 0.034 0.000 1.063 93 S CB 0.827 64.042 63.200 0.026 0.000 0.881 93 S HN 0.727 nan 8.310 nan 0.000 0.493 94 Q N 3.099 122.925 119.800 0.043 0.000 2.387 94 Q HA 0.217 4.587 4.340 0.050 0.000 0.212 94 Q C -0.116 175.883 176.000 -0.001 0.000 0.925 94 Q CA 0.475 56.287 55.803 0.016 0.000 0.901 94 Q CB 0.370 29.122 28.738 0.023 0.000 1.020 94 Q HN 0.741 nan 8.270 nan 0.000 0.545 95 E N 2.187 122.386 120.200 -0.001 0.000 3.108 95 E HA 0.232 4.612 4.350 0.050 0.000 0.228 95 E C -2.468 174.085 176.600 -0.079 0.000 1.176 95 E CA -1.407 54.960 56.400 -0.055 0.000 0.881 95 E CB 1.199 30.843 29.700 -0.093 0.000 1.354 95 E HN 0.182 nan 8.360 nan 0.000 0.400 96 P HA 0.046 nan 4.420 nan 0.000 0.269 96 P C -0.507 176.788 177.300 -0.009 0.000 1.209 96 P CA -0.024 63.117 63.100 0.069 0.000 0.776 96 P CB 0.656 32.406 31.700 0.084 0.000 0.876 97 F N 1.165 121.192 119.950 0.128 0.000 2.429 97 F HA 0.523 5.076 4.527 0.045 0.000 0.348 97 F C 1.237 177.081 175.800 0.073 0.000 1.109 97 F CA 0.754 58.814 58.000 0.100 0.000 1.232 97 F CB 0.796 39.882 39.000 0.144 0.000 1.157 97 F HN 0.337 nan 8.300 nan 0.000 0.564 98 L N 0.000 121.345 121.223 0.204 0.000 2.949 98 L HA 0.000 4.370 4.340 0.050 0.000 0.249 98 L CA 0.000 nan 54.840 nan 0.000 0.813 98 L CB 0.000 nan 42.059 nan 0.000 0.961 98 L HN 0.000 nan 8.230 nan 0.000 0.502