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 2pmz_1_U DATA FIRST_RESID 1 DATA SEQUENCE MSSVYIVEEH YIPYSVAKKL LTDVIRSGGS SNLLQRTYDY LNSVEKCDAE DATA SEQUENCE SAQKVIEELS NIVSREDVRA ILASICPTTS DEVRSILVM 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 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 2 S N 0.182 115.873 115.700 -0.014 0.000 2.748 2 S HA 0.896 5.366 4.470 -0.000 0.000 0.299 2 S C 0.578 175.183 174.600 0.008 0.000 1.119 2 S CA 0.437 58.635 58.200 -0.004 0.000 0.997 2 S CB 1.241 64.435 63.200 -0.010 0.000 1.223 2 S HN 2.180 nan 8.310 nan 0.000 0.541 3 S N 0.135 115.842 115.700 0.012 0.000 4.155 3 S HA -0.303 4.167 4.470 -0.000 0.000 0.542 3 S C 1.003 175.628 174.600 0.041 0.000 1.863 3 S CA 1.539 59.753 58.200 0.023 0.000 4.239 3 S CB -2.021 61.195 63.200 0.026 0.000 0.331 3 S HN 1.823 nan 8.310 nan 0.000 0.461 4 V N -1.909 118.050 119.914 0.075 0.000 3.103 4 V HA 0.492 4.612 4.120 -0.000 0.000 0.250 4 V C -0.127 176.133 176.094 0.277 0.000 1.749 4 V CA 0.427 62.801 62.300 0.124 0.000 1.013 4 V CB 0.197 32.071 31.823 0.085 0.000 0.930 4 V HN 0.858 nan 8.190 nan 0.000 0.384 5 Y N -0.832 119.459 120.300 -0.014 0.000 2.818 5 Y HA 0.726 5.276 4.550 -0.000 0.000 0.341 5 Y C -1.520 174.367 175.900 -0.022 0.000 1.283 5 Y CA -1.366 56.724 58.100 -0.016 0.000 1.075 5 Y CB 1.644 40.097 38.460 -0.013 0.000 1.370 5 Y HN -0.032 nan 8.280 nan 0.000 0.448 6 I N 1.218 121.828 120.570 0.066 0.000 2.656 6 I HA 0.459 4.629 4.170 -0.000 0.000 0.292 6 I C -0.386 175.760 176.117 0.050 0.000 1.144 6 I CA -0.842 60.464 61.300 0.011 0.000 1.038 6 I CB 1.817 39.769 38.000 -0.079 0.000 1.244 6 I HN 0.358 nan 8.210 nan 0.000 0.420 7 V N 3.074 123.010 119.914 0.036 0.000 2.561 7 V HA 0.159 4.279 4.120 -0.000 0.000 0.206 7 V C 0.630 176.719 176.094 -0.009 0.000 1.143 7 V CA 0.416 62.740 62.300 0.040 0.000 1.198 7 V CB -0.218 31.626 31.823 0.035 0.000 0.784 7 V HN 0.700 nan 8.190 nan 0.000 0.494 8 E N -0.015 120.162 120.200 -0.037 0.000 2.227 8 E HA 0.577 4.927 4.350 -0.000 0.000 0.268 8 E C -0.637 175.782 176.600 -0.302 0.000 0.990 8 E CA -0.338 55.992 56.400 -0.116 0.000 0.856 8 E CB 1.951 31.662 29.700 0.018 0.000 1.159 8 E HN 0.550 nan 8.360 nan 0.000 0.401 9 E N 1.726 121.544 120.200 -0.635 0.000 2.304 9 E HA 0.251 4.601 4.350 -0.000 0.000 0.277 9 E C -1.693 174.336 176.600 -0.952 0.000 0.898 9 E CA -0.659 55.364 56.400 -0.627 0.000 0.764 9 E CB 1.081 30.591 29.700 -0.317 0.000 1.216 9 E HN 0.497 nan 8.360 nan 0.000 0.419 10 H N 2.583 121.630 119.070 -0.039 0.000 3.038 10 H HA 0.203 4.759 4.556 -0.000 0.000 0.362 10 H C -1.212 174.112 175.328 -0.006 0.000 1.167 10 H CA -0.597 55.476 56.048 0.042 0.000 1.197 10 H CB 0.558 30.355 29.762 0.057 0.000 1.840 10 H HN 0.451 nan 8.280 nan 0.000 0.540 11 Y N 1.605 121.978 120.300 0.121 0.000 2.336 11 Y HA 0.249 4.798 4.550 -0.000 0.000 0.331 11 Y C 1.212 177.161 175.900 0.080 0.000 1.211 11 Y CA -0.104 58.041 58.100 0.076 0.000 1.346 11 Y CB 0.559 39.057 38.460 0.063 0.000 1.271 11 Y HN 0.342 nan 8.280 nan 0.000 0.538 12 I N 4.044 124.724 120.570 0.183 0.000 2.603 12 I HA 0.507 4.677 4.170 -0.000 0.000 0.300 12 I C -2.487 173.728 176.117 0.163 0.000 1.017 12 I CA -2.439 58.945 61.300 0.140 0.000 1.098 12 I CB 1.832 39.881 38.000 0.082 0.000 1.279 12 I HN 0.357 nan 8.210 nan 0.000 0.437 13 P HA 0.223 nan 4.420 nan 0.000 0.286 13 P C -0.027 177.427 177.300 0.256 0.000 1.261 13 P CA -0.321 62.914 63.100 0.225 0.000 0.821 13 P CB 1.086 32.879 31.700 0.154 0.000 1.013 14 Y N 1.414 121.747 120.300 0.056 0.000 1.967 14 Y HA -0.373 4.177 4.550 -0.000 0.000 0.255 14 Y C 2.921 178.836 175.900 0.024 0.000 1.197 14 Y CA 2.900 61.025 58.100 0.042 0.000 1.088 14 Y CB -2.158 36.309 38.460 0.012 0.000 0.917 14 Y HN 0.460 nan 8.280 nan 0.000 0.497 15 S N -0.743 115.075 115.700 0.195 0.000 2.407 15 S HA -0.211 4.259 4.470 -0.000 0.000 0.235 15 S C 1.984 176.631 174.600 0.080 0.000 1.036 15 S CA 1.849 60.110 58.200 0.101 0.000 1.013 15 S CB -1.258 61.982 63.200 0.066 0.000 0.820 15 S HN 0.236 nan 8.310 nan 0.000 0.476 16 V N 2.112 122.078 119.914 0.087 0.000 2.426 16 V HA 0.181 4.301 4.120 -0.000 0.000 0.242 16 V C 2.834 178.965 176.094 0.061 0.000 1.036 16 V CA 1.080 63.419 62.300 0.067 0.000 1.044 16 V CB -1.339 30.524 31.823 0.068 0.000 0.688 16 V HN 0.620 nan 8.190 nan 0.000 0.462 17 A N -0.188 122.670 122.820 0.064 0.000 2.292 17 A HA -0.147 4.173 4.320 -0.000 0.000 0.209 17 A C 2.030 179.647 177.584 0.055 0.000 1.209 17 A CA 1.379 53.443 52.037 0.046 0.000 0.746 17 A CB -0.456 18.557 19.000 0.022 0.000 0.764 17 A HN 0.637 nan 8.150 nan 0.000 0.492 18 K N -0.771 119.666 120.400 0.062 0.000 2.306 18 K HA 0.059 4.379 4.320 -0.000 0.000 0.200 18 K C 1.399 178.032 176.600 0.056 0.000 1.083 18 K CA 0.344 56.673 56.287 0.070 0.000 0.959 18 K CB 0.019 32.558 32.500 0.065 0.000 0.994 18 K HN 0.135 nan 8.250 nan 0.000 0.492 19 K N 1.514 121.940 120.400 0.044 0.000 2.209 19 K HA -0.053 4.267 4.320 -0.000 0.000 0.204 19 K C 2.001 178.618 176.600 0.028 0.000 1.048 19 K CA 1.091 57.396 56.287 0.031 0.000 0.940 19 K CB -0.291 32.225 32.500 0.028 0.000 0.729 19 K HN 0.200 nan 8.250 nan 0.000 0.451 20 L N 0.309 121.554 121.223 0.036 0.000 2.240 20 L HA -0.005 4.335 4.340 -0.000 0.000 0.211 20 L C 2.229 179.120 176.870 0.036 0.000 1.106 20 L CA 0.612 55.471 54.840 0.032 0.000 0.793 20 L CB -0.459 41.621 42.059 0.035 0.000 0.927 20 L HN 0.014 nan 8.230 nan 0.000 0.446 21 L N -1.005 120.251 121.223 0.056 0.000 2.375 21 L HA -0.013 4.327 4.340 -0.000 0.000 0.215 21 L C 2.477 179.347 176.870 -0.000 0.000 1.108 21 L CA 0.559 55.445 54.840 0.078 0.000 0.830 21 L CB -0.728 41.448 42.059 0.195 0.000 0.959 21 L HN 0.183 nan 8.230 nan 0.000 0.457 22 T N -0.636 113.916 114.554 -0.004 0.000 2.746 22 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 22 T C 1.345 176.014 174.700 -0.051 0.000 1.039 22 T CA 1.376 63.450 62.100 -0.044 0.000 1.142 22 T CB -0.225 68.633 68.868 -0.018 0.000 0.866 22 T HN 0.347 nan 8.240 nan 0.000 0.444 23 D N 1.103 121.489 120.400 -0.024 0.000 2.263 23 D HA -0.050 4.590 4.640 -0.000 0.000 0.208 23 D C 1.982 178.263 176.300 -0.032 0.000 0.971 23 D CA 0.633 54.621 54.000 -0.021 0.000 0.867 23 D CB -0.150 40.647 40.800 -0.005 0.000 0.929 23 D HN 0.299 nan 8.370 nan 0.000 0.492 24 V N 1.019 120.909 119.914 -0.041 0.000 2.951 24 V HA -0.053 4.067 4.120 -0.000 0.000 0.255 24 V C 2.162 178.193 176.094 -0.103 0.000 1.088 24 V CA 0.641 62.913 62.300 -0.046 0.000 1.109 24 V CB -0.114 31.707 31.823 -0.003 0.000 0.724 24 V HN 0.176 nan 8.190 nan 0.000 0.471 25 I N -0.440 120.030 120.570 -0.167 0.000 3.793 25 I HA 0.068 4.238 4.170 -0.000 0.000 0.315 25 I C 2.318 178.368 176.117 -0.112 0.000 1.275 25 I CA 0.343 61.522 61.300 -0.201 0.000 1.214 25 I CB -0.279 37.542 38.000 -0.298 0.000 1.018 25 I HN 0.202 nan 8.210 nan 0.000 0.439 26 R N 0.836 121.289 120.500 -0.078 0.000 2.093 26 R HA -0.057 4.283 4.340 -0.000 0.000 0.224 26 R C 2.384 178.660 176.300 -0.040 0.000 1.101 26 R CA 1.681 57.752 56.100 -0.050 0.000 0.979 26 R CB -0.114 30.165 30.300 -0.035 0.000 0.877 26 R HN 0.383 nan 8.270 nan 0.000 0.441 27 S N -1.031 114.646 115.700 -0.039 0.000 2.503 27 S HA 0.243 4.713 4.470 -0.000 0.000 0.215 27 S C 0.670 175.254 174.600 -0.027 0.000 1.003 27 S CA 0.150 58.334 58.200 -0.026 0.000 0.910 27 S CB 1.197 64.387 63.200 -0.017 0.000 0.790 27 S HN 0.368 nan 8.310 nan 0.000 0.514 28 G N -0.731 108.043 108.800 -0.043 0.000 2.361 28 G HA2 0.483 4.443 3.960 -0.000 0.000 0.299 28 G HA3 0.483 4.443 3.960 -0.000 0.000 0.299 28 G C -0.134 174.730 174.900 -0.059 0.000 1.544 28 G CA -0.368 44.711 45.100 -0.036 0.000 0.860 28 G HN 0.454 nan 8.290 nan 0.000 0.610 29 G N -0.467 108.310 108.800 -0.039 0.000 2.514 29 G HA2 0.713 4.673 3.960 -0.000 0.000 0.245 29 G HA3 0.713 4.673 3.960 -0.000 0.000 0.245 29 G C 0.935 175.864 174.900 0.049 0.000 1.488 29 G CA 1.436 46.514 45.100 -0.036 0.000 1.063 29 G HN 1.977 nan 8.290 nan 0.000 0.557 30 S N -2.676 113.111 115.700 0.145 0.000 4.297 30 S HA 0.731 5.201 4.470 -0.000 0.000 0.226 30 S C 0.164 174.837 174.600 0.122 0.000 1.134 30 S CA 0.795 59.115 58.200 0.200 0.000 1.591 30 S CB 0.830 64.294 63.200 0.440 0.000 1.393 30 S HN 1.799 nan 8.310 nan 0.000 0.727 31 S N -0.145 115.618 115.700 0.104 0.000 2.873 31 S HA 0.456 4.925 4.470 -0.000 0.000 0.303 31 S C 0.175 174.788 174.600 0.021 0.000 1.222 31 S CA -0.414 57.816 58.200 0.050 0.000 0.923 31 S CB -0.145 63.072 63.200 0.029 0.000 1.286 31 S HN 0.524 nan 8.310 nan 0.000 0.571 32 N N 0.943 119.645 118.700 0.004 0.000 2.018 32 N HA -0.060 4.680 4.740 -0.000 0.000 0.196 32 N C 0.845 176.331 175.510 -0.039 0.000 1.043 32 N CA 1.526 54.569 53.050 -0.011 0.000 0.856 32 N CB -0.808 37.673 38.487 -0.011 0.000 1.042 32 N HN 0.553 nan 8.380 nan 0.000 0.423 33 L N 1.147 122.341 121.223 -0.049 0.000 3.035 33 L HA 0.291 4.631 4.340 -0.000 0.000 0.232 33 L C 0.930 177.728 176.870 -0.120 0.000 1.341 33 L CA -0.002 54.791 54.840 -0.079 0.000 1.177 33 L CB -0.012 42.010 42.059 -0.062 0.000 1.555 33 L HN 0.128 nan 8.230 nan 0.000 0.473 34 L N -2.340 118.780 121.223 -0.172 0.000 3.188 34 L HA 0.032 4.372 4.340 -0.000 0.000 0.327 34 L C 1.815 178.253 176.870 -0.720 0.000 1.009 34 L CA 0.185 54.820 54.840 -0.342 0.000 1.373 34 L CB 0.298 42.278 42.059 -0.132 0.000 2.331 34 L HN 0.206 nan 8.230 nan 0.000 0.594 35 Q N 0.789 120.434 119.800 -0.258 0.000 2.046 35 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 35 Q C 2.033 177.985 176.000 -0.079 0.000 0.975 35 Q CA 1.682 57.480 55.803 -0.008 0.000 0.836 35 Q CB 0.052 28.858 28.738 0.112 0.000 0.896 35 Q HN 0.329 nan 8.270 nan 0.000 0.428 36 R N -0.135 120.305 120.500 -0.100 0.000 2.091 36 R HA -0.118 4.222 4.340 -0.000 0.000 0.238 36 R C 2.281 178.569 176.300 -0.021 0.000 1.136 36 R CA 1.739 57.822 56.100 -0.029 0.000 0.959 36 R CB -0.436 29.844 30.300 -0.034 0.000 0.856 36 R HN 0.258 nan 8.270 nan 0.000 0.437 37 T N 0.140 114.588 114.554 -0.177 0.000 2.849 37 T HA -0.157 4.193 4.350 -0.000 0.000 0.270 37 T C 1.312 176.007 174.700 -0.008 0.000 1.066 37 T CA 1.197 63.233 62.100 -0.106 0.000 1.130 37 T CB -0.260 68.456 68.868 -0.253 0.000 0.864 37 T HN 0.419 nan 8.240 nan 0.000 0.481 38 Y N 0.763 121.096 120.300 0.055 0.000 2.583 38 Y HA 0.033 4.583 4.550 -0.000 0.000 0.293 38 Y C 1.827 177.751 175.900 0.039 0.000 1.157 38 Y CA -0.171 57.951 58.100 0.037 0.000 1.315 38 Y CB 0.029 38.504 38.460 0.025 0.000 1.021 38 Y HN 0.242 nan 8.280 nan 0.000 0.536 39 D N -2.013 118.490 120.400 0.171 0.000 3.084 39 D HA -0.087 4.553 4.640 -0.000 0.000 0.294 39 D C 1.552 177.910 176.300 0.097 0.000 1.165 39 D CA 0.143 54.215 54.000 0.120 0.000 1.008 39 D CB -0.623 40.242 40.800 0.109 0.000 1.266 39 D HN 0.090 nan 8.370 nan 0.000 0.449 40 Y N 2.048 122.364 120.300 0.027 0.000 2.096 40 Y HA -0.274 4.276 4.550 -0.000 0.000 0.278 40 Y C 1.666 177.602 175.900 0.060 0.000 1.192 40 Y CA 1.715 59.833 58.100 0.030 0.000 1.143 40 Y CB -0.491 37.969 38.460 -0.001 0.000 0.963 40 Y HN -0.047 nan 8.280 nan 0.000 0.505 41 L N -0.011 121.140 121.223 -0.121 0.000 1.988 41 L HA -0.218 4.122 4.340 -0.000 0.000 0.207 41 L C 1.019 177.834 176.870 -0.091 0.000 1.071 41 L CA 1.460 56.205 54.840 -0.160 0.000 0.744 41 L CB -0.811 41.263 42.059 0.025 0.000 0.893 41 L HN 0.139 nan 8.230 nan 0.000 0.433 42 N N 0.448 119.145 118.700 -0.005 0.000 2.944 42 N HA -0.067 4.673 4.740 -0.000 0.000 0.288 42 N C 0.513 176.012 175.510 -0.018 0.000 1.334 42 N CA 0.711 53.767 53.050 0.009 0.000 1.063 42 N CB -0.194 38.322 38.487 0.049 0.000 1.386 42 N HN 0.347 nan 8.380 nan 0.000 0.552 43 S N -3.787 111.872 115.700 -0.068 0.000 2.631 43 S HA 0.077 4.547 4.470 -0.000 0.000 0.248 43 S C 0.156 174.697 174.600 -0.099 0.000 0.949 43 S CA -0.454 57.704 58.200 -0.070 0.000 1.470 43 S CB -0.025 63.138 63.200 -0.062 0.000 1.248 43 S HN -0.018 nan 8.310 nan 0.000 0.662 44 V N 1.520 121.363 119.914 -0.120 0.000 3.070 44 V HA 0.357 4.477 4.120 -0.000 0.000 0.355 44 V C -0.213 175.843 176.094 -0.063 0.000 1.400 44 V CA -0.334 61.900 62.300 -0.110 0.000 1.170 44 V CB 0.283 32.005 31.823 -0.169 0.000 1.169 44 V HN 0.388 nan 8.190 nan 0.000 0.554 45 E N 1.701 121.881 120.200 -0.034 0.000 1.795 45 E HA 0.112 4.462 4.350 -0.000 0.000 0.261 45 E C 0.736 177.324 176.600 -0.021 0.000 1.238 45 E CA -0.160 56.235 56.400 -0.008 0.000 1.001 45 E CB 0.443 30.146 29.700 0.004 0.000 1.065 45 E HN 0.507 nan 8.360 nan 0.000 0.418 46 K N 0.590 120.968 120.400 -0.035 0.000 2.116 46 K HA -0.015 4.305 4.320 -0.000 0.000 0.203 46 K C 0.822 177.409 176.600 -0.021 0.000 1.052 46 K CA 0.669 56.933 56.287 -0.039 0.000 0.952 46 K CB 0.190 32.652 32.500 -0.063 0.000 0.729 46 K HN 0.370 nan 8.250 nan 0.000 0.446 47 C N 0.159 119.452 119.300 -0.011 0.000 3.292 47 C HA 0.396 4.856 4.460 -0.000 0.000 0.369 47 C C -0.607 174.390 174.990 0.011 0.000 2.360 47 C CA -1.004 58.013 59.018 -0.001 0.000 1.526 47 C CB 1.215 28.956 27.740 0.001 0.000 2.784 47 C HN 0.543 nan 8.230 nan 0.000 0.490 48 D N -1.182 119.227 120.400 0.015 0.000 2.636 48 D HA 0.608 5.248 4.640 -0.000 0.000 0.275 48 D C 0.490 176.806 176.300 0.026 0.000 1.130 48 D CA -0.112 53.901 54.000 0.021 0.000 1.031 48 D CB 0.902 41.711 40.800 0.015 0.000 1.451 48 D HN 0.559 nan 8.370 nan 0.000 0.505 49 A N -0.190 122.646 122.820 0.028 0.000 1.865 49 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 49 A C 1.625 179.222 177.584 0.023 0.000 1.191 49 A CA 1.780 53.834 52.037 0.029 0.000 0.623 49 A CB -1.035 17.981 19.000 0.027 0.000 0.826 49 A HN 0.718 nan 8.150 nan 0.000 0.444 50 E N -0.409 119.801 120.200 0.017 0.000 2.322 50 E HA 0.074 4.424 4.350 -0.000 0.000 0.195 50 E C 0.886 177.492 176.600 0.011 0.000 1.198 50 E CA 0.466 56.874 56.400 0.013 0.000 1.132 50 E CB -0.074 29.632 29.700 0.010 0.000 1.213 50 E HN 0.732 nan 8.360 nan 0.000 0.450 51 S N -2.545 113.163 115.700 0.013 0.000 3.718 51 S HA 0.164 4.634 4.470 -0.000 0.000 0.238 51 S C 1.894 176.502 174.600 0.013 0.000 1.136 51 S CA 0.207 58.413 58.200 0.010 0.000 0.950 51 S CB -0.313 62.891 63.200 0.008 0.000 1.096 51 S HN 0.151 nan 8.310 nan 0.000 0.467 52 A N 1.759 124.590 122.820 0.019 0.000 1.898 52 A HA 0.096 4.416 4.320 -0.000 0.000 0.216 52 A C 2.100 179.703 177.584 0.031 0.000 1.181 52 A CA 1.487 53.540 52.037 0.026 0.000 0.620 52 A CB -0.901 18.121 19.000 0.038 0.000 0.819 52 A HN 0.636 nan 8.150 nan 0.000 0.442 53 Q N -1.098 118.721 119.800 0.032 0.000 2.541 53 Q HA -0.043 4.297 4.340 -0.000 0.000 0.215 53 Q C 1.698 177.711 176.000 0.021 0.000 0.977 53 Q CA 0.949 56.771 55.803 0.032 0.000 0.934 53 Q CB 0.014 28.771 28.738 0.031 0.000 0.988 53 Q HN 0.689 nan 8.270 nan 0.000 0.521 54 K N -0.451 119.959 120.400 0.017 0.000 2.370 54 K HA 0.047 4.367 4.320 -0.000 0.000 0.194 54 K C 1.473 178.078 176.600 0.009 0.000 1.070 54 K CA 0.157 56.450 56.287 0.010 0.000 0.998 54 K CB 0.705 33.209 32.500 0.008 0.000 0.911 54 K HN -0.018 nan 8.250 nan 0.000 0.533 55 V N 1.736 121.657 119.914 0.012 0.000 2.759 55 V HA -0.184 3.936 4.120 -0.000 0.000 0.256 55 V C 1.956 178.056 176.094 0.010 0.000 1.080 55 V CA 1.357 63.662 62.300 0.009 0.000 1.101 55 V CB -0.320 31.508 31.823 0.009 0.000 0.698 55 V HN 0.291 nan 8.190 nan 0.000 0.477 56 I N -0.665 119.915 120.570 0.016 0.000 2.494 56 I HA -0.058 4.112 4.170 -0.000 0.000 0.250 56 I C 2.356 178.478 176.117 0.008 0.000 1.112 56 I CA 0.744 62.054 61.300 0.016 0.000 1.438 56 I CB -0.282 37.735 38.000 0.028 0.000 1.111 56 I HN 0.293 nan 8.210 nan 0.000 0.431 57 E N 1.621 121.825 120.200 0.006 0.000 2.000 57 E HA -0.236 4.114 4.350 -0.000 0.000 0.199 57 E C 1.775 178.375 176.600 -0.000 0.000 1.011 57 E CA 1.320 57.721 56.400 0.001 0.000 0.836 57 E CB -0.269 29.431 29.700 0.000 0.000 0.778 57 E HN 0.422 nan 8.360 nan 0.000 0.462 58 E N 0.584 120.784 120.200 0.001 0.000 2.448 58 E HA -0.184 4.166 4.350 -0.000 0.000 0.203 58 E C 1.947 178.546 176.600 -0.001 0.000 1.046 58 E CA 0.209 56.608 56.400 -0.001 0.000 0.871 58 E CB -0.098 29.602 29.700 -0.000 0.000 0.790 58 E HN 0.266 nan 8.360 nan 0.000 0.545 59 L N 0.468 121.691 121.223 -0.000 0.000 2.202 59 L HA -0.069 4.271 4.340 -0.000 0.000 0.205 59 L C 2.090 178.959 176.870 -0.002 0.000 1.083 59 L CA 0.838 55.678 54.840 -0.001 0.000 0.790 59 L CB -0.021 42.038 42.059 0.000 0.000 0.942 59 L HN 0.066 nan 8.230 nan 0.000 0.452 60 S N -0.837 114.862 115.700 -0.002 0.000 2.584 60 S HA -0.112 4.358 4.470 -0.000 0.000 0.240 60 S C 1.155 175.754 174.600 -0.003 0.000 0.975 60 S CA 0.973 59.172 58.200 -0.002 0.000 0.949 60 S CB -0.924 62.274 63.200 -0.003 0.000 0.761 60 S HN 0.491 nan 8.310 nan 0.000 0.536 61 N N 1.333 120.032 118.700 -0.003 0.000 2.512 61 N HA 0.193 4.933 4.740 -0.000 0.000 0.183 61 N C 1.131 176.639 175.510 -0.003 0.000 1.073 61 N CA 0.858 53.906 53.050 -0.002 0.000 0.911 61 N CB -0.325 38.161 38.487 -0.002 0.000 0.964 61 N HN 0.589 nan 8.380 nan 0.000 0.447 62 I N -1.258 119.311 120.570 -0.003 0.000 3.526 62 I HA 0.038 4.208 4.170 -0.000 0.000 0.294 62 I C 0.161 176.277 176.117 -0.003 0.000 1.229 62 I CA 0.029 61.327 61.300 -0.003 0.000 1.408 62 I CB 0.384 38.382 38.000 -0.004 0.000 1.127 62 I HN -0.273 nan 8.210 nan 0.000 0.439 63 V N 2.075 121.988 119.914 -0.003 0.000 5.767 63 V HA -0.289 3.831 4.120 -0.000 0.000 0.311 63 V C 1.497 177.589 176.094 -0.003 0.000 0.532 63 V CA 0.734 63.033 62.300 -0.002 0.000 0.659 63 V CB -2.543 29.279 31.823 -0.001 0.000 0.353 63 V HN 0.669 nan 8.190 nan 0.000 1.082 64 S N -0.321 115.376 115.700 -0.005 0.000 2.303 64 S HA 0.415 4.885 4.470 -0.000 0.000 0.170 64 S C 0.658 175.253 174.600 -0.009 0.000 1.226 64 S CA 0.312 58.508 58.200 -0.008 0.000 1.750 64 S CB 0.472 63.666 63.200 -0.010 0.000 0.714 64 S HN 0.608 nan 8.310 nan 0.000 0.383 65 R N 0.019 120.511 120.500 -0.013 0.000 2.663 65 R HA 0.377 4.716 4.340 -0.000 0.000 0.267 65 R C 0.505 176.790 176.300 -0.023 0.000 1.038 65 R CA -0.417 55.672 56.100 -0.018 0.000 0.886 65 R CB 1.169 31.451 30.300 -0.030 0.000 1.249 65 R HN 0.689 nan 8.270 nan 0.000 0.463 66 E N 1.181 121.371 120.200 -0.017 0.000 2.106 66 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 66 E C 0.099 176.657 176.600 -0.069 0.000 0.984 66 E CA 1.517 57.914 56.400 -0.005 0.000 0.806 66 E CB 0.340 30.077 29.700 0.062 0.000 0.750 66 E HN 0.432 nan 8.360 nan 0.000 0.458 67 D N 0.545 120.828 120.400 -0.194 0.000 2.106 67 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 67 D C 2.128 178.329 176.300 -0.164 0.000 0.988 67 D CA 1.577 55.359 54.000 -0.363 0.000 0.845 67 D CB -0.573 39.977 40.800 -0.416 0.000 0.990 67 D HN 0.132 nan 8.370 nan 0.000 0.448 68 V N 1.455 121.304 119.914 -0.108 0.000 2.439 68 V HA -0.269 3.851 4.120 -0.000 0.000 0.253 68 V C 2.488 178.569 176.094 -0.022 0.000 1.074 68 V CA 1.614 63.883 62.300 -0.051 0.000 1.076 68 V CB -0.610 31.188 31.823 -0.041 0.000 0.664 68 V HN 0.172 nan 8.190 nan 0.000 0.461 69 R N -0.086 120.403 120.500 -0.018 0.000 2.152 69 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 69 R C 2.368 178.684 176.300 0.027 0.000 1.117 69 R CA 1.342 57.444 56.100 0.004 0.000 0.981 69 R CB -0.445 29.860 30.300 0.008 0.000 0.870 69 R HN 0.579 nan 8.270 nan 0.000 0.451 70 A N 1.176 124.021 122.820 0.042 0.000 1.897 70 A HA -0.050 4.269 4.320 -0.000 0.000 0.215 70 A C 1.977 179.626 177.584 0.108 0.000 1.181 70 A CA 0.842 52.937 52.037 0.097 0.000 0.620 70 A CB -0.270 18.817 19.000 0.145 0.000 0.821 70 A HN 0.173 nan 8.150 nan 0.000 0.443 71 I N -0.242 120.375 120.570 0.079 0.000 3.241 71 I HA -0.145 4.025 4.170 -0.000 0.000 0.280 71 I C 1.585 177.703 176.117 0.002 0.000 1.320 71 I CA 0.565 61.908 61.300 0.071 0.000 1.413 71 I CB -0.222 37.808 38.000 0.050 0.000 1.060 71 I HN 0.278 nan 8.210 nan 0.000 0.500 72 L N 0.139 121.364 121.223 0.002 0.000 2.445 72 L HA 0.263 4.603 4.340 -0.000 0.000 0.207 72 L C 2.176 179.032 176.870 -0.023 0.000 1.053 72 L CA 0.239 55.067 54.840 -0.020 0.000 0.841 72 L CB -0.281 41.771 42.059 -0.011 0.000 1.074 72 L HN 0.066 nan 8.230 nan 0.000 0.479 73 A N -0.096 122.728 122.820 0.006 0.000 2.324 73 A HA 0.160 4.479 4.320 -0.000 0.000 0.240 73 A C 1.479 179.070 177.584 0.011 0.000 1.347 73 A CA 0.971 53.016 52.037 0.013 0.000 1.036 73 A CB -0.575 18.448 19.000 0.038 0.000 0.917 73 A HN 0.503 nan 8.150 nan 0.000 0.519 74 S N -1.431 114.234 115.700 -0.057 0.000 4.198 74 S HA 0.142 4.612 4.470 -0.000 0.000 0.202 74 S C 1.323 175.719 174.600 -0.340 0.000 1.124 74 S CA 0.470 58.554 58.200 -0.193 0.000 1.050 74 S CB -0.280 62.775 63.200 -0.241 0.000 1.401 74 S HN 0.134 nan 8.310 nan 0.000 0.589 75 I N 2.989 123.363 120.570 -0.327 0.000 2.439 75 I HA 0.098 4.268 4.170 -0.000 0.000 0.251 75 I C 0.555 176.585 176.117 -0.145 0.000 1.139 75 I CA 0.080 61.225 61.300 -0.257 0.000 1.438 75 I CB -1.897 35.995 38.000 -0.178 0.000 1.085 75 I HN 0.523 nan 8.210 nan 0.000 0.427 76 C N 2.869 122.105 119.300 -0.105 0.000 1.819 76 C HA -0.097 4.363 4.460 -0.000 0.000 0.206 76 C C -1.075 173.882 174.990 -0.055 0.000 0.968 76 C CA -1.444 57.534 59.018 -0.066 0.000 3.166 76 C CB -2.361 25.343 27.740 -0.061 0.000 1.819 76 C HN 0.401 nan 8.230 nan 0.000 0.243 77 P HA 0.353 nan 4.420 nan 0.000 0.293 77 P C 0.610 177.895 177.300 -0.026 0.000 1.298 77 P CA 0.439 63.520 63.100 -0.033 0.000 0.757 77 P CB 0.666 32.350 31.700 -0.027 0.000 1.262 78 T N -2.862 111.680 114.554 -0.021 0.000 2.992 78 T HA 0.170 4.520 4.350 -0.000 0.000 0.255 78 T C 0.185 174.877 174.700 -0.013 0.000 0.938 78 T CA 0.392 62.481 62.100 -0.017 0.000 0.895 78 T CB 0.165 69.024 68.868 -0.016 0.000 1.221 78 T HN 0.462 nan 8.240 nan 0.000 0.512 79 T N 0.772 115.319 114.554 -0.013 0.000 2.787 79 T HA 0.310 4.660 4.350 -0.000 0.000 0.297 79 T C 0.926 175.619 174.700 -0.010 0.000 1.221 79 T CA -0.274 61.820 62.100 -0.010 0.000 1.006 79 T CB 1.606 70.469 68.868 -0.009 0.000 1.328 79 T HN -0.003 nan 8.240 nan 0.000 0.509 80 S N -0.173 115.522 115.700 -0.009 0.000 2.595 80 S HA -0.065 4.405 4.470 -0.000 0.000 0.235 80 S C 0.458 175.053 174.600 -0.008 0.000 0.974 80 S CA 0.937 59.132 58.200 -0.008 0.000 0.942 80 S CB -0.350 62.846 63.200 -0.007 0.000 0.766 80 S HN 0.602 nan 8.310 nan 0.000 0.536 81 D N 1.492 121.887 120.400 -0.008 0.000 2.615 81 D HA 0.054 4.694 4.640 -0.000 0.000 0.259 81 D C 1.733 178.028 176.300 -0.009 0.000 0.999 81 D CA 0.470 54.465 54.000 -0.008 0.000 0.938 81 D CB -0.378 40.418 40.800 -0.007 0.000 1.121 81 D HN 0.501 nan 8.370 nan 0.000 0.487 82 E N 0.836 121.029 120.200 -0.011 0.000 2.265 82 E HA -0.075 4.275 4.350 -0.000 0.000 0.196 82 E C 1.915 178.505 176.600 -0.016 0.000 0.996 82 E CA 0.447 56.838 56.400 -0.014 0.000 0.832 82 E CB 0.387 30.077 29.700 -0.017 0.000 0.756 82 E HN 0.065 nan 8.360 nan 0.000 0.491 83 V N 0.446 120.352 119.914 -0.014 0.000 3.174 83 V HA -0.069 4.051 4.120 -0.000 0.000 0.254 83 V C 2.188 178.275 176.094 -0.012 0.000 1.120 83 V CA 0.799 63.091 62.300 -0.014 0.000 1.114 83 V CB -0.239 31.576 31.823 -0.013 0.000 0.756 83 V HN 0.141 nan 8.190 nan 0.000 0.467 84 R N 1.387 121.881 120.500 -0.010 0.000 2.062 84 R HA -0.150 4.190 4.340 -0.000 0.000 0.231 84 R C 2.646 178.942 176.300 -0.007 0.000 1.136 84 R CA 1.831 57.926 56.100 -0.008 0.000 0.948 84 R CB -0.350 29.945 30.300 -0.007 0.000 0.845 84 R HN 0.631 nan 8.270 nan 0.000 0.430 85 S N 0.497 116.193 115.700 -0.007 0.000 2.420 85 S HA -0.150 4.320 4.470 -0.000 0.000 0.237 85 S C 1.913 176.510 174.600 -0.005 0.000 1.023 85 S CA 1.376 59.573 58.200 -0.005 0.000 0.991 85 S CB -0.518 62.679 63.200 -0.004 0.000 0.792 85 S HN 0.417 nan 8.310 nan 0.000 0.488 86 I N 0.834 121.400 120.570 -0.008 0.000 3.059 86 I HA 0.178 4.348 4.170 -0.000 0.000 0.270 86 I C 1.105 177.216 176.117 -0.010 0.000 1.238 86 I CA 0.214 61.509 61.300 -0.008 0.000 1.478 86 I CB -0.195 37.798 38.000 -0.012 0.000 1.097 86 I HN 0.281 nan 8.210 nan 0.000 0.455 87 L N 3.474 124.691 121.223 -0.010 0.000 2.536 87 L HA 0.126 4.466 4.340 -0.000 0.000 0.282 87 L C 0.271 177.135 176.870 -0.011 0.000 1.174 87 L CA -0.190 54.644 54.840 -0.011 0.000 0.989 87 L CB 0.028 42.081 42.059 -0.010 0.000 1.311 87 L HN -0.119 nan 8.230 nan 0.000 0.455 88 V N 4.539 124.445 119.914 -0.014 0.000 3.611 88 V HA 0.034 4.154 4.120 -0.000 0.000 0.296 88 V C 1.187 177.273 176.094 -0.013 0.000 1.091 88 V CA -0.423 61.869 62.300 -0.014 0.000 1.103 88 V CB 0.536 32.347 31.823 -0.020 0.000 1.157 88 V HN 0.727 nan 8.190 nan 0.000 0.471 89 M N 0.000 119.593 119.600 -0.012 0.000 2.572 89 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 89 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 89 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 89 M HN 0.000 nan 8.290 nan 0.000 0.411