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 1cg9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0.000 176.291 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N 3.967 124.527 120.570 -0.016 0.000 2.533 2 I HA 0.492 4.662 4.170 0.000 0.000 0.290 2 I C -0.897 175.263 176.117 0.072 0.000 1.056 2 I CA -0.564 60.722 61.300 -0.024 0.000 1.057 2 I CB 2.416 40.331 38.000 -0.140 0.000 1.240 2 I HN 0.669 nan 8.210 nan 0.000 0.423 3 Q N 6.214 126.075 119.800 0.103 0.000 2.337 3 Q HA 0.589 4.929 4.340 0.000 0.000 0.270 3 Q C -1.234 174.880 176.000 0.189 0.000 1.043 3 Q CA -0.889 55.031 55.803 0.194 0.000 0.794 3 Q CB 3.196 32.026 28.738 0.154 0.000 1.281 3 Q HN 0.502 nan 8.270 nan 0.000 0.446 4 R N 0.885 121.551 120.500 0.275 0.000 2.575 4 R HA 0.386 4.726 4.340 0.000 0.000 0.293 4 R C -0.670 175.751 176.300 0.202 0.000 0.983 4 R CA -0.646 55.577 56.100 0.204 0.000 0.887 4 R CB 2.292 32.700 30.300 0.180 0.000 1.184 4 R HN 0.422 nan 8.270 nan 0.000 0.445 5 T N 4.022 118.655 114.554 0.133 0.000 2.884 5 T HA 0.251 4.601 4.350 0.000 0.000 0.298 5 T C -2.060 172.660 174.700 0.035 0.000 0.998 5 T CA -1.551 60.594 62.100 0.076 0.000 1.124 5 T CB 0.630 69.543 68.868 0.074 0.000 0.931 5 T HN 0.326 nan 8.240 nan 0.000 0.531 6 P HA 0.241 nan 4.420 nan 0.000 0.275 6 P C -0.901 176.405 177.300 0.009 0.000 1.227 6 P CA -0.376 62.718 63.100 -0.010 0.000 0.781 6 P CB 0.675 32.208 31.700 -0.279 0.000 0.906 7 K N 2.957 123.387 120.400 0.050 0.000 2.143 7 K HA 0.562 4.882 4.320 0.000 0.000 0.272 7 K C 0.061 176.675 176.600 0.024 0.000 1.001 7 K CA -0.631 55.678 56.287 0.036 0.000 0.915 7 K CB 0.953 33.479 32.500 0.043 0.000 1.047 7 K HN 0.447 nan 8.250 nan 0.000 0.458 8 I N 1.868 122.466 120.570 0.046 0.000 2.608 8 I HA 0.247 4.417 4.170 0.000 0.000 0.295 8 I C -0.592 175.614 176.117 0.148 0.000 1.049 8 I CA -0.825 60.519 61.300 0.072 0.000 1.063 8 I CB 2.045 40.069 38.000 0.040 0.000 1.248 8 I HN 0.393 nan 8.210 nan 0.000 0.424 9 Q N 4.856 124.804 119.800 0.247 0.000 2.275 9 Q HA 0.487 4.827 4.340 0.000 0.000 0.266 9 Q C -1.534 174.738 176.000 0.452 0.000 1.002 9 Q CA -0.637 55.383 55.803 0.361 0.000 0.761 9 Q CB 3.357 32.355 28.738 0.433 0.000 1.255 9 Q HN 0.415 nan 8.270 nan 0.000 0.446 10 V N 4.165 124.308 119.914 0.383 0.000 2.370 10 V HA 0.591 4.711 4.120 0.000 0.000 0.283 10 V C -0.849 175.540 176.094 0.492 0.000 1.023 10 V CA -0.560 61.910 62.300 0.284 0.000 0.857 10 V CB 0.008 31.975 31.823 0.241 0.000 0.985 10 V HN 0.706 nan 8.190 nan 0.000 0.443 11 Y N 1.814 122.225 120.300 0.184 0.000 2.725 11 Y HA 0.820 5.370 4.550 0.000 0.000 0.333 11 Y C -0.262 175.680 175.900 0.070 0.000 1.242 11 Y CA -1.345 56.923 58.100 0.281 0.000 1.059 11 Y CB 1.038 39.621 38.460 0.205 0.000 1.306 11 Y HN 0.513 nan 8.280 nan 0.000 0.454 12 S N 0.325 116.226 115.700 0.334 0.000 2.638 12 S HA 0.471 4.941 4.470 0.000 0.000 0.298 12 S C 0.599 175.313 174.600 0.191 0.000 1.111 12 S CA -0.790 57.494 58.200 0.139 0.000 1.027 12 S CB 2.280 65.690 63.200 0.350 0.000 1.064 12 S HN 0.967 nan 8.310 nan 0.000 0.525 13 R N 0.230 120.753 120.500 0.039 0.000 2.115 13 R HA -0.012 4.328 4.340 0.000 0.000 0.230 13 R C -0.130 176.004 176.300 -0.276 0.000 1.111 13 R CA 1.148 57.154 56.100 -0.157 0.000 0.976 13 R CB -0.045 30.047 30.300 -0.347 0.000 0.870 13 R HN 0.743 nan 8.270 nan 0.000 0.445 14 H N -1.095 118.095 119.070 0.200 0.000 2.865 14 H HA 0.338 4.894 4.556 0.000 0.000 0.372 14 H C -2.493 172.946 175.328 0.184 0.000 1.173 14 H CA -2.982 53.161 56.048 0.159 0.000 1.147 14 H CB 1.443 31.283 29.762 0.130 0.000 1.805 14 H HN -0.093 nan 8.280 nan 0.000 0.553 15 P HA 0.008 nan 4.420 nan 0.000 0.260 15 P C -0.440 176.995 177.300 0.224 0.000 1.185 15 P CA 0.116 63.348 63.100 0.219 0.000 0.763 15 P CB 0.113 31.901 31.700 0.146 0.000 0.776 16 A N 4.392 127.381 122.820 0.283 0.000 2.561 16 A HA 0.113 4.433 4.320 0.000 0.000 0.251 16 A C 0.676 178.351 177.584 0.152 0.000 1.062 16 A CA 0.235 52.447 52.037 0.291 0.000 0.761 16 A CB -0.330 18.957 19.000 0.479 0.000 0.986 16 A HN 0.535 nan 8.150 nan 0.000 0.510 17 E N 4.238 124.492 120.200 0.091 0.000 2.186 17 E HA 0.141 4.492 4.350 0.000 0.000 0.255 17 E C -1.122 175.484 176.600 0.011 0.000 0.881 17 E CA -0.951 55.475 56.400 0.044 0.000 0.752 17 E CB 0.263 29.980 29.700 0.028 0.000 1.176 17 E HN 0.547 nan 8.360 nan 0.000 0.421 18 N N 2.050 120.764 118.700 0.024 0.000 2.315 18 N HA 0.005 4.745 4.740 0.000 0.000 0.270 18 N C 1.041 176.544 175.510 -0.012 0.000 1.329 18 N CA 1.978 55.036 53.050 0.014 0.000 0.860 18 N CB 0.557 39.060 38.487 0.027 0.000 1.095 18 N HN 0.946 nan 8.380 nan 0.000 0.487 19 G N 2.128 110.906 108.800 -0.036 0.000 2.284 19 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 19 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 19 G C 0.046 174.907 174.900 -0.065 0.000 1.009 19 G CA -0.229 44.846 45.100 -0.041 0.000 0.625 19 G HN 0.518 nan 8.290 nan 0.000 0.501 20 K N 1.128 121.480 120.400 -0.080 0.000 2.118 20 K HA 0.646 4.966 4.320 0.000 0.000 0.254 20 K C 0.105 176.615 176.600 -0.150 0.000 0.961 20 K CA -0.373 55.862 56.287 -0.086 0.000 0.876 20 K CB 1.509 33.978 32.500 -0.051 0.000 1.077 20 K HN 0.132 nan 8.250 nan 0.000 0.440 21 S N 1.694 117.314 115.700 -0.133 0.000 2.560 21 S HA 0.082 4.552 4.470 0.000 0.000 0.284 21 S C -0.006 174.492 174.600 -0.170 0.000 1.327 21 S CA -0.216 57.869 58.200 -0.192 0.000 1.055 21 S CB 0.201 63.309 63.200 -0.153 0.000 0.868 21 S HN 0.576 nan 8.310 nan 0.000 0.506 22 N N 0.042 118.583 118.700 -0.266 0.000 3.243 22 N HA 0.519 5.259 4.740 0.000 0.000 0.280 22 N C -2.145 173.301 175.510 -0.106 0.000 1.545 22 N CA -0.784 52.233 53.050 -0.055 0.000 0.854 22 N CB 0.676 39.147 38.487 -0.027 0.000 1.612 22 N HN 0.391 nan 8.380 nan 0.000 0.577 23 F N 0.754 120.835 119.950 0.220 0.000 2.518 23 F HA 0.496 5.023 4.527 0.000 0.000 0.323 23 F C -0.238 175.431 175.800 -0.218 0.000 1.129 23 F CA -0.794 57.243 58.000 0.062 0.000 0.920 23 F CB 1.601 40.570 39.000 -0.052 0.000 1.160 23 F HN 0.228 nan 8.300 nan 0.000 0.440 24 L N 5.358 126.262 121.223 -0.531 0.000 2.257 24 L HA 0.482 4.822 4.340 0.000 0.000 0.290 24 L C -0.826 175.748 176.870 -0.494 0.000 1.044 24 L CA -0.188 54.045 54.840 -1.011 0.000 0.810 24 L CB 0.026 41.067 42.059 -1.697 0.000 1.193 24 L HN 0.446 nan 8.230 nan 0.000 0.425 25 N N 3.876 122.246 118.700 -0.550 0.000 2.362 25 N HA 0.382 5.122 4.740 0.000 0.000 0.298 25 N C -1.330 173.908 175.510 -0.453 0.000 1.048 25 N CA -0.325 52.437 53.050 -0.480 0.000 0.858 25 N CB 1.900 39.899 38.487 -0.814 0.000 1.218 25 N HN 0.597 nan 8.380 nan 0.000 0.488 26 c N 3.757 122.295 118.600 -0.104 0.000 2.344 26 c HA 0.412 4.982 4.570 0.000 0.000 0.326 26 c C -1.010 173.238 174.090 0.264 0.000 1.201 26 c CA -0.757 55.602 56.329 0.049 0.000 1.410 26 c CB -1.307 41.218 42.510 0.025 0.000 2.070 26 c HN 0.668 nan 8.230 nan 0.000 0.445 27 Y N 6.730 127.161 120.300 0.218 0.000 2.353 27 Y HA 0.583 5.133 4.550 0.000 0.000 0.340 27 Y C -0.117 175.940 175.900 0.262 0.000 0.972 27 Y CA -0.648 57.633 58.100 0.303 0.000 1.157 27 Y CB 1.250 39.958 38.460 0.414 0.000 1.157 27 Y HN 0.668 nan 8.280 nan 0.000 0.495 28 V N 3.790 123.687 119.914 -0.028 0.000 2.459 28 V HA 0.947 5.067 4.120 0.000 0.000 0.295 28 V C -0.480 175.613 176.094 -0.001 0.000 1.029 28 V CA -0.199 62.077 62.300 -0.039 0.000 0.874 28 V CB 0.817 32.619 31.823 -0.035 0.000 0.985 28 V HN 0.841 nan 8.190 nan 0.000 0.438 29 S N 1.948 117.664 115.700 0.027 0.000 2.776 29 S HA 0.854 5.324 4.470 0.000 0.000 0.292 29 S C 0.780 175.490 174.600 0.183 0.000 1.187 29 S CA -0.043 58.203 58.200 0.078 0.000 0.834 29 S CB 1.049 64.102 63.200 -0.246 0.000 1.199 29 S HN 2.587 nan 8.310 nan 0.000 0.514 30 G N 0.308 109.150 108.800 0.070 0.000 2.187 30 G HA2 -0.223 3.737 3.960 0.000 0.000 0.261 30 G HA3 -0.223 3.737 3.960 0.000 0.000 0.261 30 G C -0.159 174.819 174.900 0.131 0.000 1.000 30 G CA 0.914 46.056 45.100 0.071 0.000 0.718 30 G HN 1.543 nan 8.290 nan 0.000 0.519 31 F N -1.234 118.762 119.950 0.076 0.000 2.450 31 F HA 0.910 5.437 4.527 -0.000 0.000 0.328 31 F C 0.169 176.149 175.800 0.300 0.000 1.068 31 F CA -1.782 56.242 58.000 0.039 0.000 1.007 31 F CB 1.390 40.232 39.000 -0.264 0.000 1.251 31 F HN 0.202 nan 8.300 nan 0.000 0.492 32 H N 0.914 120.264 119.070 0.465 0.000 3.153 32 H HA 0.259 4.815 4.556 0.000 0.000 0.323 32 H C -3.074 172.573 175.328 0.531 0.000 1.096 32 H CA -1.267 55.080 56.048 0.498 0.000 1.385 32 H CB 2.844 32.735 29.762 0.216 0.000 2.027 32 H HN 0.503 nan 8.280 nan 0.000 0.499 33 P HA 0.024 nan 4.420 nan 0.000 0.286 33 P C 0.745 178.211 177.300 0.277 0.000 1.293 33 P CA -0.024 63.202 63.100 0.209 0.000 0.770 33 P CB 0.834 32.604 31.700 0.118 0.000 1.206 34 S N -1.998 113.565 115.700 -0.229 0.000 2.423 34 S HA -0.118 4.352 4.470 0.000 0.000 0.231 34 S C 0.322 174.926 174.600 0.007 0.000 1.014 34 S CA 0.611 58.532 58.200 -0.465 0.000 0.965 34 S CB -1.321 61.255 63.200 -1.039 0.000 0.785 34 S HN 0.408 nan 8.310 nan 0.000 0.495 35 D N 1.359 121.752 120.400 -0.011 0.000 2.472 35 D HA 0.496 5.136 4.640 0.000 0.000 0.248 35 D C -0.489 175.833 176.300 0.036 0.000 1.174 35 D CA 0.754 54.740 54.000 -0.023 0.000 0.883 35 D CB 0.323 41.077 40.800 -0.078 0.000 1.149 35 D HN 0.385 nan 8.370 nan 0.000 0.488 36 I N 1.295 121.852 120.570 -0.021 0.000 2.908 36 I HA 0.250 4.420 4.170 0.000 0.000 0.300 36 I C -1.676 174.364 176.117 -0.128 0.000 1.385 36 I CA -0.675 60.572 61.300 -0.088 0.000 1.004 36 I CB 1.998 39.794 38.000 -0.340 0.000 1.309 36 I HN 0.233 nan 8.210 nan 0.000 0.449 37 E N 5.379 125.478 120.200 -0.167 0.000 2.218 37 E HA 0.625 4.975 4.350 0.000 0.000 0.263 37 E C -1.982 174.442 176.600 -0.293 0.000 0.879 37 E CA -0.593 55.696 56.400 -0.185 0.000 0.762 37 E CB 2.152 31.778 29.700 -0.122 0.000 1.166 37 E HN 0.374 nan 8.360 nan 0.000 0.415 38 V N 4.562 124.193 119.914 -0.472 0.000 2.588 38 V HA 0.418 4.538 4.120 0.000 0.000 0.304 38 V C -0.752 175.052 176.094 -0.482 0.000 1.042 38 V CA -0.845 61.076 62.300 -0.631 0.000 0.877 38 V CB 1.957 33.028 31.823 -1.252 0.000 0.996 38 V HN 0.694 nan 8.190 nan 0.000 0.425 39 D N 4.365 124.595 120.400 -0.283 0.000 2.646 39 D HA 0.505 5.145 4.640 0.000 0.000 0.245 39 D C -0.820 175.412 176.300 -0.112 0.000 1.099 39 D CA -0.354 53.553 54.000 -0.156 0.000 0.849 39 D CB 3.086 43.828 40.800 -0.097 0.000 1.448 39 D HN 0.300 nan 8.370 nan 0.000 0.489 40 L N 2.399 123.583 121.223 -0.064 0.000 2.264 40 L HA 0.412 4.752 4.340 0.000 0.000 0.289 40 L C -0.195 176.677 176.870 0.003 0.000 1.044 40 L CA -0.557 54.261 54.840 -0.037 0.000 0.807 40 L CB 0.829 42.861 42.059 -0.044 0.000 1.192 40 L HN 0.148 nan 8.230 nan 0.000 0.425 41 L N 4.319 125.557 121.223 0.025 0.000 2.331 41 L HA 0.535 4.875 4.340 0.000 0.000 0.275 41 L C -0.125 176.775 176.870 0.051 0.000 1.022 41 L CA -0.600 54.258 54.840 0.029 0.000 0.812 41 L CB 1.761 43.826 42.059 0.010 0.000 1.257 41 L HN 0.498 nan 8.230 nan 0.000 0.435 42 K N 3.268 123.655 120.400 -0.021 0.000 2.572 42 K HA 0.268 4.588 4.320 0.000 0.000 0.244 42 K C -0.622 175.884 176.600 -0.157 0.000 0.965 42 K CA -0.430 55.742 56.287 -0.191 0.000 0.943 42 K CB 0.500 32.921 32.500 -0.132 0.000 1.154 42 K HN 0.688 nan 8.250 nan 0.000 0.447 43 N N 3.102 121.704 118.700 -0.163 0.000 2.747 43 N HA -0.201 4.539 4.740 0.000 0.000 0.249 43 N C 0.588 176.068 175.510 -0.050 0.000 1.107 43 N CA 1.432 54.425 53.050 -0.094 0.000 0.707 43 N CB -1.402 37.029 38.487 -0.092 0.000 1.054 43 N HN 1.089 nan 8.380 nan 0.000 0.555 44 G N -0.844 107.934 108.800 -0.036 0.000 2.284 44 G HA2 -0.349 3.611 3.960 0.000 0.000 0.247 44 G HA3 -0.349 3.611 3.960 0.000 0.000 0.247 44 G C -0.109 174.779 174.900 -0.020 0.000 1.012 44 G CA 0.636 45.723 45.100 -0.020 0.000 0.618 44 G HN 0.568 nan 8.290 nan 0.000 0.521 45 E N 0.942 121.127 120.200 -0.025 0.000 2.338 45 E HA 0.405 4.755 4.350 0.000 0.000 0.272 45 E C 0.620 177.214 176.600 -0.009 0.000 1.029 45 E CA -0.555 55.835 56.400 -0.017 0.000 0.872 45 E CB 0.875 30.565 29.700 -0.017 0.000 1.015 45 E HN 0.405 nan 8.360 nan 0.000 0.417 46 R N 3.402 123.898 120.500 -0.007 0.000 2.340 46 R HA 0.184 4.524 4.340 0.000 0.000 0.300 46 R C -0.529 175.775 176.300 0.007 0.000 1.069 46 R CA -0.364 55.733 56.100 -0.004 0.000 0.984 46 R CB 0.389 30.682 30.300 -0.011 0.000 1.003 46 R HN 0.516 nan 8.270 nan 0.000 0.459 47 I N 4.823 125.402 120.570 0.015 0.000 2.337 47 I HA 0.029 4.199 4.170 0.000 0.000 0.291 47 I C 0.692 176.819 176.117 0.017 0.000 1.046 47 I CA -0.126 61.190 61.300 0.025 0.000 1.324 47 I CB 1.564 39.588 38.000 0.040 0.000 1.409 47 I HN 0.709 nan 8.210 nan 0.000 0.494 48 E N 4.536 124.746 120.200 0.016 0.000 2.152 48 E HA -0.118 4.232 4.350 0.000 0.000 0.192 48 E C 0.630 177.238 176.600 0.013 0.000 0.983 48 E CA 0.901 57.309 56.400 0.014 0.000 0.818 48 E CB 0.082 29.788 29.700 0.011 0.000 0.758 48 E HN 0.438 nan 8.360 nan 0.000 0.467 49 K N 1.122 121.529 120.400 0.012 0.000 2.307 49 K HA 0.207 4.527 4.320 0.000 0.000 0.240 49 K C -0.756 175.837 176.600 -0.012 0.000 1.214 49 K CA -0.097 56.192 56.287 0.004 0.000 1.149 49 K CB 0.307 32.813 32.500 0.010 0.000 1.668 49 K HN -0.168 nan 8.250 nan 0.000 0.314 50 V N 2.121 122.026 119.914 -0.014 0.000 2.448 50 V HA 0.271 4.391 4.120 0.000 0.000 0.295 50 V C -0.161 175.872 176.094 -0.103 0.000 1.025 50 V CA -0.794 61.484 62.300 -0.036 0.000 0.859 50 V CB 1.668 33.523 31.823 0.054 0.000 0.988 50 V HN 0.568 nan 8.190 nan 0.000 0.431 51 E N 2.888 122.879 120.200 -0.348 0.000 2.243 51 E HA 0.763 5.113 4.350 0.000 0.000 0.260 51 E C -1.254 174.924 176.600 -0.704 0.000 0.985 51 E CA -0.773 55.297 56.400 -0.551 0.000 0.858 51 E CB 2.337 31.614 29.700 -0.704 0.000 1.210 51 E HN 0.988 nan 8.360 nan 0.000 0.411 52 H N -2.604 116.113 119.070 -0.589 0.000 3.042 52 H HA 0.379 4.935 4.556 -0.000 0.000 0.346 52 H C -0.913 174.310 175.328 -0.175 0.000 1.294 52 H CA -1.017 54.721 56.048 -0.516 0.000 1.141 52 H CB 0.621 29.696 29.762 -1.145 0.000 1.872 52 H HN 0.433 nan 8.280 nan 0.000 0.541 53 S N 0.403 116.162 115.700 0.099 0.000 2.634 53 S HA 0.181 4.651 4.470 0.000 0.000 0.261 53 S C -0.354 174.309 174.600 0.106 0.000 1.271 53 S CA -0.758 57.506 58.200 0.107 0.000 0.985 53 S CB 0.506 63.811 63.200 0.175 0.000 0.968 53 S HN 0.671 nan 8.310 nan 0.000 0.568 54 D N 0.676 121.110 120.400 0.056 0.000 2.255 54 D HA 0.224 4.864 4.640 0.000 0.000 0.249 54 D C -0.017 176.299 176.300 0.027 0.000 1.078 54 D CA -0.458 53.568 54.000 0.043 0.000 0.896 54 D CB 0.881 41.686 40.800 0.008 0.000 1.194 54 D HN 0.424 nan 8.370 nan 0.000 0.429 55 L N 2.020 123.264 121.223 0.034 0.000 2.601 55 L HA 0.025 4.365 4.340 0.000 0.000 0.277 55 L C 0.117 176.968 176.870 -0.032 0.000 1.219 55 L CA 1.086 55.930 54.840 0.006 0.000 0.915 55 L CB 0.077 42.135 42.059 -0.002 0.000 1.160 55 L HN 0.274 nan 8.230 nan 0.000 0.494 56 S N 3.896 119.486 115.700 -0.183 0.000 2.651 56 S HA 0.865 5.335 4.470 0.000 0.000 0.279 56 S C -1.138 173.247 174.600 -0.358 0.000 1.148 56 S CA -0.562 57.429 58.200 -0.348 0.000 0.837 56 S CB 0.929 63.798 63.200 -0.552 0.000 1.138 56 S HN 0.509 nan 8.310 nan 0.000 0.478 57 F N 0.351 120.169 119.950 -0.220 0.000 2.626 57 F HA 0.842 5.369 4.527 -0.000 0.000 0.311 57 F C -0.097 175.770 175.800 0.112 0.000 1.088 57 F CA -0.906 57.038 58.000 -0.093 0.000 0.949 57 F CB 0.904 39.787 39.000 -0.194 0.000 1.322 57 F HN 0.518 nan 8.300 nan 0.000 0.461 58 S N 0.517 116.440 115.700 0.371 0.000 2.713 58 S HA 0.310 4.780 4.470 0.000 0.000 0.277 58 S C 1.026 175.620 174.600 -0.009 0.000 1.168 58 S CA -0.443 57.858 58.200 0.168 0.000 0.994 58 S CB 1.466 64.730 63.200 0.106 0.000 1.054 58 S HN 1.000 nan 8.310 nan 0.000 0.555 59 K N 0.910 121.232 120.400 -0.131 0.000 2.107 59 K HA -0.245 4.075 4.320 0.000 0.000 0.211 59 K C 0.958 177.250 176.600 -0.513 0.000 1.049 59 K CA 2.238 58.348 56.287 -0.296 0.000 0.927 59 K CB -0.684 31.701 32.500 -0.190 0.000 0.714 59 K HN 0.841 nan 8.250 nan 0.000 0.452 60 D N -1.891 118.317 120.400 -0.319 0.000 2.319 60 D HA -0.119 4.521 4.640 0.000 0.000 0.230 60 D C -0.132 176.044 176.300 -0.207 0.000 1.094 60 D CA 0.190 54.022 54.000 -0.280 0.000 0.856 60 D CB -0.677 40.067 40.800 -0.093 0.000 0.915 60 D HN 0.555 nan 8.370 nan 0.000 0.517 61 W N -0.584 120.673 121.300 -0.071 0.000 1.828 61 W HA -0.257 4.403 4.660 0.000 0.000 0.253 61 W C 0.106 176.398 176.519 -0.379 0.000 1.019 61 W CA 0.295 57.464 57.345 -0.294 0.000 0.447 61 W CB -2.378 26.866 29.460 -0.361 0.000 2.033 61 W HN -0.101 nan 8.180 nan 0.000 1.268 62 S N 1.276 116.945 115.700 -0.051 0.000 2.549 62 S HA 0.368 4.838 4.470 0.000 0.000 0.283 62 S C -0.008 174.466 174.600 -0.210 0.000 1.320 62 S CA -0.403 57.731 58.200 -0.110 0.000 1.058 62 S CB 0.257 63.449 63.200 -0.014 0.000 0.882 62 S HN 0.047 nan 8.310 nan 0.000 0.498 63 F N 2.269 122.045 119.950 -0.290 0.000 2.380 63 F HA 0.511 5.038 4.527 -0.000 0.000 0.325 63 F C 0.313 175.768 175.800 -0.575 0.000 1.136 63 F CA -0.639 57.061 58.000 -0.499 0.000 1.171 63 F CB 0.491 38.985 39.000 -0.844 0.000 1.230 63 F HN 0.598 nan 8.300 nan 0.000 0.554 64 Y N -0.505 119.761 120.300 -0.057 0.000 2.513 64 Y HA 0.819 5.369 4.550 0.000 0.000 0.340 64 Y C -2.045 174.014 175.900 0.265 0.000 1.055 64 Y CA -1.773 56.370 58.100 0.072 0.000 1.020 64 Y CB 1.024 39.527 38.460 0.073 0.000 1.301 64 Y HN 0.488 nan 8.280 nan 0.000 0.453 65 L N 3.600 125.131 121.223 0.513 0.000 2.465 65 L HA 0.620 4.960 4.340 0.000 0.000 0.257 65 L C -1.765 175.432 176.870 0.544 0.000 0.988 65 L CA -1.181 53.933 54.840 0.457 0.000 0.827 65 L CB 2.725 45.041 42.059 0.429 0.000 1.397 65 L HN 0.750 nan 8.230 nan 0.000 0.410 66 L N 1.467 122.970 121.223 0.467 0.000 2.372 66 L HA 0.556 4.896 4.340 0.000 0.000 0.274 66 L C -1.608 175.484 176.870 0.371 0.000 0.988 66 L CA 0.009 55.144 54.840 0.491 0.000 0.833 66 L CB 1.200 43.508 42.059 0.415 0.000 1.236 66 L HN 0.268 nan 8.230 nan 0.000 0.410 67 Y N 5.360 125.804 120.300 0.240 0.000 2.360 67 Y HA 0.652 5.202 4.550 0.000 0.000 0.337 67 Y C -0.529 175.447 175.900 0.126 0.000 1.039 67 Y CA -0.117 58.059 58.100 0.125 0.000 1.109 67 Y CB 1.501 39.976 38.460 0.024 0.000 1.201 67 Y HN 0.614 nan 8.280 nan 0.000 0.458 68 Y N -0.866 119.493 120.300 0.099 0.000 2.638 68 Y HA 0.807 5.357 4.550 0.000 0.000 0.335 68 Y C -0.982 174.943 175.900 0.043 0.000 1.155 68 Y CA -1.311 56.795 58.100 0.010 0.000 1.046 68 Y CB 1.885 40.336 38.460 -0.016 0.000 1.303 68 Y HN 0.516 nan 8.280 nan 0.000 0.460 69 T N 0.787 115.443 114.554 0.169 0.000 2.942 69 T HA 0.308 4.658 4.350 0.000 0.000 0.327 69 T C -1.924 172.834 174.700 0.096 0.000 1.360 69 T CA -0.802 61.359 62.100 0.103 0.000 1.055 69 T CB 1.275 70.124 68.868 -0.031 0.000 1.261 69 T HN 0.927 nan 8.240 nan 0.000 0.485 70 E N 3.871 124.080 120.200 0.015 0.000 2.289 70 E HA 0.574 4.924 4.350 0.000 0.000 0.278 70 E C -0.688 175.872 176.600 -0.067 0.000 1.032 70 E CA -0.627 55.569 56.400 -0.341 0.000 0.854 70 E CB 0.573 29.969 29.700 -0.506 0.000 1.046 70 E HN 0.426 nan 8.360 nan 0.000 0.409 71 F N -0.317 119.396 119.950 -0.396 0.000 2.692 71 F HA 0.629 5.156 4.527 0.000 0.000 0.320 71 F C -1.283 174.371 175.800 -0.244 0.000 1.123 71 F CA -1.815 56.011 58.000 -0.289 0.000 0.961 71 F CB 1.261 40.005 39.000 -0.425 0.000 1.383 71 F HN 0.185 nan 8.300 nan 0.000 0.483 72 T N 3.672 117.958 114.554 -0.447 0.000 2.912 72 T HA 0.425 4.775 4.350 0.000 0.000 0.326 72 T C -2.831 171.576 174.700 -0.487 0.000 1.080 72 T CA -1.071 60.741 62.100 -0.480 0.000 1.000 72 T CB 1.118 69.878 68.868 -0.180 0.000 1.008 72 T HN 0.458 nan 8.240 nan 0.000 0.473 73 P HA 0.263 nan 4.420 nan 0.000 0.269 73 P C -0.408 176.922 177.300 0.050 0.000 1.209 73 P CA 0.039 63.001 63.100 -0.230 0.000 0.776 73 P CB 0.826 32.455 31.700 -0.118 0.000 0.876 74 T N 0.588 115.278 114.554 0.227 0.000 3.578 74 T HA 0.192 4.543 4.350 0.000 0.000 0.343 74 T C 0.674 175.484 174.700 0.184 0.000 1.126 74 T CA -0.548 61.646 62.100 0.156 0.000 1.092 74 T CB 0.532 69.467 68.868 0.112 0.000 1.160 74 T HN 0.305 nan 8.240 nan 0.000 0.469 75 E N 3.762 124.033 120.200 0.118 0.000 2.492 75 E HA -0.172 4.178 4.350 0.000 0.000 0.204 75 E C 1.411 178.055 176.600 0.073 0.000 1.073 75 E CA 1.472 57.924 56.400 0.086 0.000 0.887 75 E CB -0.448 29.277 29.700 0.042 0.000 0.813 75 E HN 0.874 nan 8.360 nan 0.000 0.562 76 K N -0.340 120.105 120.400 0.076 0.000 2.308 76 K HA 0.097 4.417 4.320 0.000 0.000 0.197 76 K C -0.032 176.589 176.600 0.035 0.000 1.049 76 K CA 0.275 56.589 56.287 0.046 0.000 0.991 76 K CB 0.329 32.849 32.500 0.034 0.000 0.836 76 K HN -0.086 nan 8.250 nan 0.000 0.500 77 D N 2.108 122.541 120.400 0.055 0.000 2.177 77 D HA 0.156 4.796 4.640 0.000 0.000 0.247 77 D C -0.933 175.346 176.300 -0.034 0.000 1.063 77 D CA -0.192 53.778 54.000 -0.050 0.000 0.867 77 D CB 1.787 42.497 40.800 -0.149 0.000 1.168 77 D HN 0.080 nan 8.370 nan 0.000 0.445 78 E N 1.438 121.577 120.200 -0.102 0.000 2.115 78 E HA 0.240 4.590 4.350 0.000 0.000 0.282 78 E C -0.880 175.682 176.600 -0.063 0.000 0.987 78 E CA -0.353 56.053 56.400 0.010 0.000 0.797 78 E CB 0.628 30.339 29.700 0.018 0.000 1.086 78 E HN 0.261 nan 8.360 nan 0.000 0.397 79 Y N 1.456 121.914 120.300 0.264 0.000 2.361 79 Y HA 0.721 5.271 4.550 -0.000 0.000 0.332 79 Y C 0.394 176.400 175.900 0.176 0.000 1.101 79 Y CA -0.698 57.516 58.100 0.190 0.000 1.137 79 Y CB 1.790 40.348 38.460 0.162 0.000 1.207 79 Y HN 0.558 nan 8.280 nan 0.000 0.463 80 A N 0.925 123.882 122.820 0.228 0.000 2.602 80 A HA 0.684 5.004 4.320 0.000 0.000 0.290 80 A C -1.850 175.776 177.584 0.071 0.000 1.114 80 A CA -0.732 51.395 52.037 0.150 0.000 0.683 80 A CB 1.141 20.203 19.000 0.103 0.000 1.281 80 A HN 0.792 nan 8.150 nan 0.000 0.416 81 c N 0.633 119.260 118.600 0.044 0.000 2.369 81 c HA 0.816 5.386 4.570 0.000 0.000 0.322 81 c C -0.049 174.022 174.090 -0.032 0.000 1.258 81 c CA -0.464 55.857 56.329 -0.014 0.000 1.487 81 c CB 0.392 42.893 42.510 -0.016 0.000 2.165 81 c HN 0.876 nan 8.230 nan 0.000 0.483 82 R N 4.668 125.126 120.500 -0.069 0.000 2.295 82 R HA 0.763 5.103 4.340 0.000 0.000 0.324 82 R C -1.625 174.599 176.300 -0.126 0.000 0.968 82 R CA -0.298 55.757 56.100 -0.075 0.000 0.837 82 R CB 1.244 31.507 30.300 -0.062 0.000 1.133 82 R HN 0.649 nan 8.270 nan 0.000 0.450 83 V N 4.331 124.176 119.914 -0.115 0.000 2.540 83 V HA 0.366 4.486 4.120 0.000 0.000 0.302 83 V C -0.619 175.411 176.094 -0.107 0.000 1.035 83 V CA -0.897 61.310 62.300 -0.154 0.000 0.873 83 V CB 1.875 33.595 31.823 -0.172 0.000 0.992 83 V HN 0.837 nan 8.190 nan 0.000 0.428 84 N N 2.253 120.887 118.700 -0.109 0.000 2.314 84 N HA 0.542 5.282 4.740 0.000 0.000 0.294 84 N C -1.241 174.261 175.510 -0.014 0.000 1.029 84 N CA -0.548 52.469 53.050 -0.056 0.000 0.845 84 N CB 1.218 39.668 38.487 -0.062 0.000 1.321 84 N HN 0.893 nan 8.380 nan 0.000 0.481 85 H N 2.235 121.242 119.070 -0.105 0.000 2.985 85 H HA 0.169 4.725 4.556 0.000 0.000 0.360 85 H C 0.186 175.491 175.328 -0.039 0.000 1.221 85 H CA -0.658 55.334 56.048 -0.093 0.000 1.121 85 H CB 1.961 31.659 29.762 -0.107 0.000 1.854 85 H HN 0.355 nan 8.280 nan 0.000 0.551 86 V N 2.161 121.789 119.914 -0.476 0.000 2.568 86 V HA -0.203 3.917 4.120 0.000 0.000 0.253 86 V C 1.921 177.980 176.094 -0.060 0.000 1.072 86 V CA 2.847 64.999 62.300 -0.247 0.000 1.084 86 V CB -0.609 31.041 31.823 -0.289 0.000 0.676 86 V HN 0.897 nan 8.190 nan 0.000 0.469 87 T N -2.016 112.589 114.554 0.086 0.000 3.148 87 T HA 0.240 4.590 4.350 0.000 0.000 0.253 87 T C 0.400 175.160 174.700 0.100 0.000 1.134 87 T CA 0.091 62.280 62.100 0.147 0.000 1.051 87 T CB -0.353 68.670 68.868 0.259 0.000 0.959 87 T HN 0.349 nan 8.240 nan 0.000 0.525 88 L N 0.931 122.199 121.223 0.076 0.000 2.341 88 L HA 0.460 4.800 4.340 0.000 0.000 0.278 88 L C 0.891 177.771 176.870 0.017 0.000 1.005 88 L CA -0.794 54.073 54.840 0.044 0.000 0.818 88 L CB 2.100 44.183 42.059 0.040 0.000 1.259 88 L HN -0.015 nan 8.230 nan 0.000 0.418 89 S N 0.760 116.467 115.700 0.012 0.000 2.377 89 S HA 0.031 4.501 4.470 0.000 0.000 0.223 89 S C 0.491 175.090 174.600 -0.003 0.000 1.030 89 S CA 0.698 58.900 58.200 0.003 0.000 0.970 89 S CB 0.085 63.287 63.200 0.005 0.000 0.830 89 S HN 0.561 nan 8.310 nan 0.000 0.473 90 Q N 0.930 120.729 119.800 -0.001 0.000 2.377 90 Q HA 0.411 4.751 4.340 0.000 0.000 0.271 90 Q C -2.893 173.102 176.000 -0.009 0.000 1.077 90 Q CA -2.625 53.175 55.803 -0.006 0.000 0.820 90 Q CB 0.975 29.711 28.738 -0.004 0.000 1.347 90 Q HN 0.124 nan 8.270 nan 0.000 0.444 91 P HA 0.046 nan 4.420 nan 0.000 0.266 91 P C -0.456 176.832 177.300 -0.021 0.000 1.215 91 P CA 0.011 63.095 63.100 -0.026 0.000 0.763 91 P CB 0.710 32.388 31.700 -0.036 0.000 0.806 92 K N 4.078 124.464 120.400 -0.022 0.000 2.298 92 K HA 0.325 4.645 4.320 0.000 0.000 0.280 92 K C -0.333 176.258 176.600 -0.015 0.000 1.032 92 K CA -0.392 55.887 56.287 -0.013 0.000 0.958 92 K CB 0.208 32.702 32.500 -0.010 0.000 0.978 92 K HN 0.435 nan 8.250 nan 0.000 0.472 93 I N 4.430 124.999 120.570 -0.001 0.000 2.433 93 I HA 0.250 4.420 4.170 0.000 0.000 0.292 93 I C -0.943 175.190 176.117 0.028 0.000 1.001 93 I CA -1.216 60.089 61.300 0.008 0.000 1.119 93 I CB 2.038 40.044 38.000 0.011 0.000 1.289 93 I HN 0.275 nan 8.210 nan 0.000 0.438 94 V N 6.405 126.344 119.914 0.043 0.000 2.407 94 V HA 0.338 4.458 4.120 0.000 0.000 0.291 94 V C 0.119 176.277 176.094 0.107 0.000 1.018 94 V CA -0.965 61.377 62.300 0.072 0.000 0.842 94 V CB 1.638 33.510 31.823 0.081 0.000 0.996 94 V HN 0.578 nan 8.190 nan 0.000 0.426 95 K N 2.441 122.910 120.400 0.114 0.000 2.202 95 K HA 0.176 4.496 4.320 0.000 0.000 0.264 95 K C -0.482 176.259 176.600 0.236 0.000 1.010 95 K CA -0.369 56.012 56.287 0.157 0.000 0.940 95 K CB 1.312 33.877 32.500 0.109 0.000 0.983 95 K HN 0.694 nan 8.250 nan 0.000 0.475 96 W N 2.632 123.994 121.300 0.103 0.000 2.316 96 W HA 0.127 4.787 4.660 0.000 0.000 0.311 96 W C -0.601 175.993 176.519 0.125 0.000 1.217 96 W CA -0.387 57.029 57.345 0.117 0.000 1.199 96 W CB 0.593 30.135 29.460 0.136 0.000 1.202 96 W HN 0.416 nan 8.180 nan 0.000 0.528 97 D N 5.013 125.152 120.400 -0.435 0.000 2.469 97 D HA 0.164 4.804 4.640 0.000 0.000 0.251 97 D C 1.308 177.177 176.300 -0.719 0.000 1.173 97 D CA -0.554 53.139 54.000 -0.511 0.000 0.882 97 D CB 1.141 41.837 40.800 -0.172 0.000 1.129 97 D HN 0.609 nan 8.370 nan 0.000 0.549 98 R N 2.025 121.919 120.500 -1.010 0.000 2.371 98 R HA -0.091 4.249 4.340 0.000 0.000 0.226 98 R C -0.302 175.904 176.300 -0.156 0.000 1.132 98 R CA 0.967 56.724 56.100 -0.571 0.000 1.027 98 R CB 0.017 30.031 30.300 -0.478 0.000 0.848 98 R HN 0.188 nan 8.270 nan 0.000 0.479 99 D N 0.040 120.349 120.400 -0.152 0.000 2.349 99 D HA 0.205 4.845 4.640 0.000 0.000 0.214 99 D C 0.500 176.795 176.300 -0.010 0.000 1.063 99 D CA 0.526 54.494 54.000 -0.053 0.000 0.847 99 D CB 0.339 41.104 40.800 -0.058 0.000 0.933 99 D HN 0.297 nan 8.370 nan 0.000 0.513 100 M N 0.000 119.605 119.600 0.009 0.000 2.572 100 M HA 0.000 4.480 4.480 0.000 0.000 0.227 100 M CA 0.000 55.334 55.300 0.056 0.000 0.988 100 M CB 0.000 32.627 32.600 0.045 0.000 1.302 100 M HN 0.000 nan 8.290 nan 0.000 0.411