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 1oga_1_B DATA FIRST_RESID 0 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.285 176.300 -0.025 0.000 1.140 0 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 0 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 1 I N 3.171 123.717 120.570 -0.040 0.000 2.689 1 I HA 0.692 4.861 4.170 -0.001 0.000 0.299 1 I C -1.388 174.754 176.117 0.041 0.000 1.059 1 I CA 0.122 61.410 61.300 -0.020 0.000 1.055 1 I CB 2.424 40.385 38.000 -0.065 0.000 1.243 1 I HN 0.782 nan 8.210 nan 0.000 0.425 2 Q N 5.908 125.761 119.800 0.089 0.000 2.356 2 Q HA 0.655 4.994 4.340 -0.001 0.000 0.270 2 Q C -1.238 174.874 176.000 0.187 0.000 1.058 2 Q CA -0.906 55.008 55.803 0.185 0.000 0.802 2 Q CB 2.688 31.527 28.738 0.169 0.000 1.303 2 Q HN 0.498 nan 8.270 nan 0.000 0.444 3 R N 0.749 121.411 120.500 0.270 0.000 2.561 3 R HA 0.458 4.797 4.340 -0.001 0.000 0.297 3 R C -0.901 175.521 176.300 0.202 0.000 0.969 3 R CA -0.575 55.648 56.100 0.205 0.000 0.879 3 R CB 2.022 32.434 30.300 0.186 0.000 1.178 3 R HN 0.515 nan 8.270 nan 0.000 0.445 4 T N 3.878 118.510 114.554 0.130 0.000 2.897 4 T HA 0.232 4.581 4.350 -0.001 0.000 0.294 4 T C -2.074 172.641 174.700 0.026 0.000 1.004 4 T CA -1.329 60.810 62.100 0.064 0.000 1.106 4 T CB 0.836 69.745 68.868 0.069 0.000 0.949 4 T HN 0.342 nan 8.240 nan 0.000 0.520 5 P HA 0.244 nan 4.420 nan 0.000 0.275 5 P C -0.596 176.711 177.300 0.011 0.000 1.227 5 P CA -0.509 62.581 63.100 -0.017 0.000 0.781 5 P CB 0.846 32.377 31.700 -0.282 0.000 0.906 6 K N 2.595 123.029 120.400 0.057 0.000 2.144 6 K HA 0.562 4.882 4.320 -0.001 0.000 0.270 6 K C 0.008 176.629 176.600 0.035 0.000 1.005 6 K CA -0.560 55.756 56.287 0.048 0.000 0.932 6 K CB 0.717 33.254 32.500 0.062 0.000 1.021 6 K HN 0.449 nan 8.250 nan 0.000 0.462 7 I N 2.009 122.613 120.570 0.056 0.000 2.533 7 I HA 0.219 4.389 4.170 -0.001 0.000 0.290 7 I C -0.806 175.402 176.117 0.153 0.000 1.056 7 I CA -0.723 60.625 61.300 0.079 0.000 1.057 7 I CB 2.070 40.096 38.000 0.043 0.000 1.240 7 I HN 0.409 nan 8.210 nan 0.000 0.423 8 Q N 5.036 124.989 119.800 0.256 0.000 2.323 8 Q HA 0.641 4.980 4.340 -0.001 0.000 0.271 8 Q C -1.464 174.814 176.000 0.464 0.000 1.048 8 Q CA -0.844 55.167 55.803 0.347 0.000 0.792 8 Q CB 3.685 32.642 28.738 0.365 0.000 1.280 8 Q HN 0.392 nan 8.270 nan 0.000 0.441 9 V N 3.570 123.737 119.914 0.422 0.000 2.448 9 V HA 0.651 4.770 4.120 -0.001 0.000 0.295 9 V C -1.054 175.357 176.094 0.529 0.000 1.025 9 V CA -0.629 61.867 62.300 0.326 0.000 0.859 9 V CB 0.569 32.537 31.823 0.242 0.000 0.988 9 V HN 0.769 nan 8.190 nan 0.000 0.431 10 Y N 1.484 121.890 120.300 0.177 0.000 2.741 10 Y HA 0.743 5.292 4.550 -0.001 0.000 0.339 10 Y C -0.379 175.539 175.900 0.030 0.000 1.226 10 Y CA -1.261 56.999 58.100 0.268 0.000 1.072 10 Y CB 0.865 39.454 38.460 0.216 0.000 1.331 10 Y HN 0.559 nan 8.280 nan 0.000 0.453 11 S N 0.660 116.538 115.700 0.297 0.000 2.608 11 S HA 0.459 4.929 4.470 -0.001 0.000 0.291 11 S C 0.743 175.451 174.600 0.181 0.000 1.146 11 S CA -0.500 57.766 58.200 0.110 0.000 1.043 11 S CB 2.204 65.593 63.200 0.314 0.000 1.037 11 S HN 1.029 nan 8.310 nan 0.000 0.520 12 R N 0.569 121.099 120.500 0.049 0.000 2.081 12 R HA -0.047 4.292 4.340 -0.001 0.000 0.235 12 R C 0.074 176.232 176.300 -0.238 0.000 1.131 12 R CA 1.232 57.250 56.100 -0.136 0.000 0.960 12 R CB -0.134 29.982 30.300 -0.307 0.000 0.856 12 R HN 0.780 nan 8.270 nan 0.000 0.436 13 H N -0.789 118.393 119.070 0.187 0.000 2.731 13 H HA 0.360 4.916 4.556 -0.001 0.000 0.368 13 H C -2.381 173.054 175.328 0.178 0.000 1.168 13 H CA -2.862 53.276 56.048 0.150 0.000 1.181 13 H CB 1.280 31.111 29.762 0.116 0.000 1.743 13 H HN -0.006 nan 8.280 nan 0.000 0.547 14 P HA 0.029 nan 4.420 nan 0.000 0.265 14 P C -0.531 176.906 177.300 0.229 0.000 1.193 14 P CA 0.077 63.312 63.100 0.225 0.000 0.765 14 P CB 0.348 32.139 31.700 0.151 0.000 0.823 15 A N 3.130 126.117 122.820 0.277 0.000 2.477 15 A HA 0.225 4.544 4.320 -0.001 0.000 0.246 15 A C 0.243 177.913 177.584 0.144 0.000 1.078 15 A CA 0.190 52.388 52.037 0.268 0.000 0.770 15 A CB -0.217 19.068 19.000 0.475 0.000 1.011 15 A HN 0.600 nan 8.150 nan 0.000 0.494 16 E N 2.610 122.859 120.200 0.082 0.000 2.260 16 E HA 0.187 4.536 4.350 -0.001 0.000 0.266 16 E C -1.076 175.532 176.600 0.012 0.000 0.887 16 E CA -0.837 55.588 56.400 0.041 0.000 0.777 16 E CB 0.738 30.451 29.700 0.021 0.000 1.205 16 E HN 0.732 nan 8.360 nan 0.000 0.414 17 N N 2.310 121.025 118.700 0.026 0.000 2.412 17 N HA 0.086 4.825 4.740 -0.001 0.000 0.258 17 N C 0.903 176.407 175.510 -0.011 0.000 1.236 17 N CA 1.696 54.756 53.050 0.016 0.000 0.882 17 N CB 1.057 39.564 38.487 0.033 0.000 1.066 17 N HN 0.907 nan 8.380 nan 0.000 0.465 18 G N 1.041 109.822 108.800 -0.032 0.000 2.179 18 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.260 18 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.260 18 G C 0.204 175.068 174.900 -0.061 0.000 0.977 18 G CA 0.497 45.573 45.100 -0.039 0.000 0.641 18 G HN 0.650 nan 8.290 nan 0.000 0.533 19 K N 0.990 121.340 120.400 -0.083 0.000 2.274 19 K HA 0.608 4.927 4.320 -0.001 0.000 0.262 19 K C 0.565 177.076 176.600 -0.148 0.000 0.961 19 K CA -0.091 56.144 56.287 -0.087 0.000 0.833 19 K CB 1.184 33.651 32.500 -0.054 0.000 1.102 19 K HN 0.124 nan 8.250 nan 0.000 0.436 20 S N 3.032 118.655 115.700 -0.129 0.000 2.563 20 S HA 0.079 4.548 4.470 -0.001 0.000 0.284 20 S C -0.298 174.225 174.600 -0.129 0.000 1.331 20 S CA -0.001 58.098 58.200 -0.168 0.000 1.047 20 S CB 0.206 63.338 63.200 -0.114 0.000 0.859 20 S HN 0.819 nan 8.310 nan 0.000 0.514 21 N N 1.073 119.661 118.700 -0.186 0.000 3.378 21 N HA 0.459 5.199 4.740 -0.001 0.000 0.294 21 N C -2.150 173.377 175.510 0.027 0.000 1.544 21 N CA -0.518 52.555 53.050 0.040 0.000 0.872 21 N CB 0.581 39.031 38.487 -0.061 0.000 1.670 21 N HN 0.498 nan 8.380 nan 0.000 0.551 22 F N 0.840 120.927 119.950 0.228 0.000 2.540 22 F HA 0.523 5.050 4.527 -0.001 0.000 0.317 22 F C -0.166 175.568 175.800 -0.111 0.000 1.104 22 F CA -0.737 57.329 58.000 0.111 0.000 0.913 22 F CB 1.651 40.643 39.000 -0.013 0.000 1.170 22 F HN 0.240 nan 8.300 nan 0.000 0.450 23 L N 4.905 125.883 121.223 -0.409 0.000 2.282 23 L HA 0.559 4.898 4.340 -0.001 0.000 0.288 23 L C -1.009 175.588 176.870 -0.455 0.000 1.033 23 L CA -0.190 54.078 54.840 -0.954 0.000 0.807 23 L CB 0.495 41.520 42.059 -1.723 0.000 1.209 23 L HN 0.457 nan 8.230 nan 0.000 0.423 24 N N 3.662 122.046 118.700 -0.525 0.000 2.314 24 N HA 0.445 5.185 4.740 -0.001 0.000 0.304 24 N C -1.512 173.768 175.510 -0.383 0.000 1.073 24 N CA -0.340 52.440 53.050 -0.450 0.000 0.822 24 N CB 1.955 39.914 38.487 -0.880 0.000 1.280 24 N HN 0.638 nan 8.380 nan 0.000 0.489 25 c N 3.207 121.766 118.600 -0.068 0.000 2.344 25 c HA 0.443 5.012 4.570 -0.001 0.000 0.326 25 c C -1.138 173.125 174.090 0.289 0.000 1.201 25 c CA -0.729 55.645 56.329 0.075 0.000 1.410 25 c CB -1.168 41.367 42.510 0.042 0.000 2.070 25 c HN 0.677 nan 8.230 nan 0.000 0.445 26 Y N 6.639 127.081 120.300 0.236 0.000 2.331 26 Y HA 0.609 5.159 4.550 -0.001 0.000 0.338 26 Y C -0.173 175.896 175.900 0.281 0.000 0.976 26 Y CA -0.653 57.639 58.100 0.320 0.000 1.137 26 Y CB 1.319 40.034 38.460 0.426 0.000 1.172 26 Y HN 0.661 nan 8.280 nan 0.000 0.478 27 V N 3.544 123.416 119.914 -0.070 0.000 2.459 27 V HA 0.943 5.063 4.120 -0.001 0.000 0.295 27 V C -0.527 175.553 176.094 -0.023 0.000 1.029 27 V CA -0.335 61.931 62.300 -0.056 0.000 0.874 27 V CB 0.877 32.660 31.823 -0.068 0.000 0.985 27 V HN 0.847 nan 8.190 nan 0.000 0.438 28 S N 1.647 117.378 115.700 0.052 0.000 2.625 28 S HA 0.843 5.313 4.470 -0.001 0.000 0.271 28 S C 0.612 175.337 174.600 0.208 0.000 1.161 28 S CA -0.015 58.244 58.200 0.098 0.000 0.820 28 S CB 1.216 64.306 63.200 -0.184 0.000 1.137 28 S HN 2.632 nan 8.310 nan 0.000 0.470 29 G N 0.329 109.191 108.800 0.104 0.000 2.153 29 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.252 29 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.252 29 G C -0.225 174.758 174.900 0.138 0.000 0.994 29 G CA 0.697 45.852 45.100 0.091 0.000 0.698 29 G HN 1.642 nan 8.290 nan 0.000 0.521 30 F N -0.932 119.066 119.950 0.080 0.000 2.440 30 F HA 0.913 5.439 4.527 -0.001 0.000 0.328 30 F C 0.072 176.041 175.800 0.282 0.000 1.070 30 F CA -1.992 56.030 58.000 0.037 0.000 1.011 30 F CB 1.456 40.289 39.000 -0.278 0.000 1.226 30 F HN 0.175 nan 8.300 nan 0.000 0.491 31 H N 1.352 120.681 119.070 0.432 0.000 3.129 31 H HA 0.315 4.870 4.556 -0.001 0.000 0.342 31 H C -3.049 172.581 175.328 0.503 0.000 1.092 31 H CA -1.516 54.816 56.048 0.472 0.000 1.310 31 H CB 3.057 32.958 29.762 0.231 0.000 1.932 31 H HN 0.501 nan 8.280 nan 0.000 0.507 32 P HA 0.014 nan 4.420 nan 0.000 0.277 32 P C 0.700 178.128 177.300 0.213 0.000 1.276 32 P CA -0.063 63.150 63.100 0.189 0.000 0.788 32 P CB 0.895 32.670 31.700 0.125 0.000 1.114 33 S N -2.347 113.183 115.700 -0.283 0.000 2.453 33 S HA -0.074 4.396 4.470 -0.001 0.000 0.231 33 S C 0.738 175.327 174.600 -0.018 0.000 1.005 33 S CA 0.336 58.242 58.200 -0.489 0.000 0.949 33 S CB -0.961 61.404 63.200 -1.390 0.000 0.774 33 S HN 0.458 nan 8.310 nan 0.000 0.510 34 D N 1.341 121.724 120.400 -0.029 0.000 2.434 34 D HA 0.372 5.011 4.640 -0.001 0.000 0.252 34 D C -0.554 175.759 176.300 0.022 0.000 1.185 34 D CA 0.272 54.253 54.000 -0.032 0.000 0.886 34 D CB 0.147 40.903 40.800 -0.072 0.000 1.148 34 D HN 0.478 nan 8.370 nan 0.000 0.483 35 I N 1.986 122.536 120.570 -0.033 0.000 2.918 35 I HA 0.268 4.438 4.170 -0.001 0.000 0.301 35 I C -1.461 174.565 176.117 -0.150 0.000 1.312 35 I CA -0.763 60.473 61.300 -0.106 0.000 1.007 35 I CB 2.000 39.778 38.000 -0.370 0.000 1.281 35 I HN 0.286 nan 8.210 nan 0.000 0.440 36 E N 5.654 125.744 120.200 -0.184 0.000 2.158 36 E HA 0.652 5.002 4.350 -0.001 0.000 0.271 36 E C -1.929 174.477 176.600 -0.324 0.000 0.911 36 E CA -0.621 55.656 56.400 -0.204 0.000 0.767 36 E CB 1.919 31.536 29.700 -0.137 0.000 1.120 36 E HN 0.408 nan 8.360 nan 0.000 0.405 37 V N 4.814 124.430 119.914 -0.496 0.000 2.623 37 V HA 0.407 4.527 4.120 -0.001 0.000 0.304 37 V C -0.753 175.043 176.094 -0.498 0.000 1.054 37 V CA -0.888 61.011 62.300 -0.669 0.000 0.882 37 V CB 2.007 32.979 31.823 -1.418 0.000 1.002 37 V HN 0.726 nan 8.190 nan 0.000 0.424 38 D N 3.719 123.948 120.400 -0.285 0.000 2.671 38 D HA 0.609 5.248 4.640 -0.001 0.000 0.232 38 D C -1.035 175.202 176.300 -0.106 0.000 1.114 38 D CA -0.388 53.520 54.000 -0.155 0.000 0.858 38 D CB 3.138 43.878 40.800 -0.101 0.000 1.544 38 D HN 0.295 nan 8.370 nan 0.000 0.471 39 L N 1.694 122.882 121.223 -0.058 0.000 2.317 39 L HA 0.539 4.878 4.340 -0.001 0.000 0.281 39 L C -0.452 176.418 176.870 -0.000 0.000 1.024 39 L CA -0.716 54.104 54.840 -0.035 0.000 0.810 39 L CB 1.357 43.385 42.059 -0.052 0.000 1.240 39 L HN 0.121 nan 8.230 nan 0.000 0.427 40 L N 3.315 124.554 121.223 0.026 0.000 2.362 40 L HA 0.574 4.914 4.340 -0.001 0.000 0.271 40 L C -0.447 176.432 176.870 0.014 0.000 1.002 40 L CA -0.695 54.155 54.840 0.017 0.000 0.818 40 L CB 2.188 44.245 42.059 -0.004 0.000 1.298 40 L HN 0.507 nan 8.230 nan 0.000 0.420 41 K N 2.950 123.315 120.400 -0.058 0.000 2.394 41 K HA 0.291 4.610 4.320 -0.001 0.000 0.260 41 K C -0.408 176.067 176.600 -0.209 0.000 0.967 41 K CA -0.471 55.651 56.287 -0.275 0.000 0.855 41 K CB 0.702 33.125 32.500 -0.128 0.000 1.101 41 K HN 0.661 nan 8.250 nan 0.000 0.433 42 N N 3.263 121.816 118.700 -0.245 0.000 2.721 42 N HA -0.224 4.515 4.740 -0.001 0.000 0.249 42 N C 0.565 176.031 175.510 -0.073 0.000 1.072 42 N CA 1.547 54.519 53.050 -0.130 0.000 0.710 42 N CB -1.216 37.207 38.487 -0.108 0.000 0.993 42 N HN 1.118 nan 8.380 nan 0.000 0.547 43 G N -1.151 107.611 108.800 -0.062 0.000 2.225 43 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.254 43 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.254 43 G C -0.206 174.676 174.900 -0.030 0.000 0.988 43 G CA 0.612 45.691 45.100 -0.035 0.000 0.625 43 G HN 0.565 nan 8.290 nan 0.000 0.527 44 E N 0.515 120.694 120.200 -0.034 0.000 2.175 44 E HA 0.462 4.812 4.350 -0.001 0.000 0.278 44 E C 0.459 177.051 176.600 -0.014 0.000 0.969 44 E CA -0.920 55.468 56.400 -0.022 0.000 0.796 44 E CB 1.390 31.079 29.700 -0.019 0.000 1.104 44 E HN 0.358 nan 8.360 nan 0.000 0.395 45 R N 3.353 123.846 120.500 -0.011 0.000 2.538 45 R HA 0.031 4.370 4.340 -0.001 0.000 0.282 45 R C -0.411 175.891 176.300 0.003 0.000 1.009 45 R CA 0.053 56.148 56.100 -0.008 0.000 1.063 45 R CB 0.206 30.498 30.300 -0.013 0.000 0.945 45 R HN 0.517 nan 8.270 nan 0.000 0.414 46 I N 5.054 125.631 120.570 0.011 0.000 2.416 46 I HA -0.014 4.155 4.170 -0.001 0.000 0.288 46 I C 1.113 177.236 176.117 0.010 0.000 1.051 46 I CA 0.050 61.364 61.300 0.022 0.000 1.375 46 I CB 1.574 39.595 38.000 0.034 0.000 1.407 46 I HN 0.773 nan 8.210 nan 0.000 0.516 47 E N 4.682 124.888 120.200 0.010 0.000 2.072 47 E HA -0.078 4.271 4.350 -0.001 0.000 0.190 47 E C 0.188 176.789 176.600 0.002 0.000 0.982 47 E CA 0.921 57.325 56.400 0.006 0.000 0.803 47 E CB 0.092 29.796 29.700 0.007 0.000 0.755 47 E HN 0.466 nan 8.360 nan 0.000 0.453 48 K N 1.857 122.257 120.400 -0.001 0.000 2.142 48 K HA 0.230 4.550 4.320 -0.001 0.000 0.250 48 K C -1.185 175.396 176.600 -0.031 0.000 1.148 48 K CA -0.123 56.157 56.287 -0.011 0.000 1.040 48 K CB 0.885 33.382 32.500 -0.005 0.000 1.569 48 K HN -0.107 nan 8.250 nan 0.000 0.361 49 V N 2.556 122.448 119.914 -0.036 0.000 2.487 49 V HA 0.239 4.358 4.120 -0.001 0.000 0.298 49 V C -0.083 175.934 176.094 -0.128 0.000 1.028 49 V CA -0.864 61.395 62.300 -0.068 0.000 0.860 49 V CB 1.793 33.626 31.823 0.016 0.000 0.991 49 V HN 0.577 nan 8.190 nan 0.000 0.427 50 E N 3.721 123.681 120.200 -0.399 0.000 2.264 50 E HA 0.663 5.012 4.350 -0.001 0.000 0.260 50 E C -1.157 175.035 176.600 -0.681 0.000 0.961 50 E CA -0.794 55.271 56.400 -0.558 0.000 0.834 50 E CB 2.227 31.507 29.700 -0.701 0.000 1.230 50 E HN 0.906 nan 8.360 nan 0.000 0.412 51 H N -1.947 116.816 119.070 -0.511 0.000 3.016 51 H HA 0.364 4.920 4.556 -0.001 0.000 0.362 51 H C -0.774 174.481 175.328 -0.121 0.000 1.233 51 H CA -0.982 54.775 56.048 -0.484 0.000 1.124 51 H CB 1.016 30.092 29.762 -1.143 0.000 1.850 51 H HN 0.547 nan 8.280 nan 0.000 0.549 52 S N 0.940 116.704 115.700 0.107 0.000 2.608 52 S HA 0.071 4.540 4.470 -0.001 0.000 0.261 52 S C -0.145 174.515 174.600 0.099 0.000 1.314 52 S CA -0.677 57.592 58.200 0.114 0.000 0.992 52 S CB 0.512 63.816 63.200 0.173 0.000 0.935 52 S HN 0.586 nan 8.310 nan 0.000 0.564 53 D N 0.806 121.240 120.400 0.056 0.000 2.350 53 D HA 0.206 4.845 4.640 -0.001 0.000 0.249 53 D C 0.042 176.364 176.300 0.036 0.000 1.119 53 D CA -0.369 53.659 54.000 0.045 0.000 0.886 53 D CB 0.619 41.427 40.800 0.013 0.000 1.195 53 D HN 0.476 nan 8.370 nan 0.000 0.437 54 L N 2.148 123.399 121.223 0.046 0.000 2.628 54 L HA 0.039 4.378 4.340 -0.001 0.000 0.274 54 L C 0.188 177.045 176.870 -0.021 0.000 1.209 54 L CA 1.061 55.913 54.840 0.020 0.000 0.930 54 L CB 0.079 42.151 42.059 0.023 0.000 1.183 54 L HN 0.256 nan 8.230 nan 0.000 0.492 55 S N 3.800 119.388 115.700 -0.186 0.000 2.685 55 S HA 0.894 5.363 4.470 -0.001 0.000 0.282 55 S C -1.120 173.254 174.600 -0.377 0.000 1.159 55 S CA -0.486 57.482 58.200 -0.387 0.000 0.833 55 S CB 0.958 63.798 63.200 -0.601 0.000 1.151 55 S HN 0.525 nan 8.310 nan 0.000 0.485 56 F N -0.719 119.061 119.950 -0.283 0.000 2.662 56 F HA 0.830 5.356 4.527 -0.001 0.000 0.312 56 F C -0.250 175.590 175.800 0.068 0.000 1.113 56 F CA -0.928 56.967 58.000 -0.175 0.000 0.951 56 F CB 0.802 39.591 39.000 -0.352 0.000 1.344 56 F HN 0.390 nan 8.300 nan 0.000 0.462 57 S N 0.880 116.778 115.700 0.330 0.000 2.713 57 S HA 0.234 4.703 4.470 -0.001 0.000 0.277 57 S C 1.093 175.690 174.600 -0.004 0.000 1.168 57 S CA -0.674 57.622 58.200 0.161 0.000 0.994 57 S CB 1.135 64.402 63.200 0.111 0.000 1.054 57 S HN 0.813 nan 8.310 nan 0.000 0.555 58 K N 1.597 121.931 120.400 -0.110 0.000 2.152 58 K HA -0.185 4.135 4.320 -0.001 0.000 0.206 58 K C 0.620 176.966 176.600 -0.423 0.000 1.048 58 K CA 2.107 58.237 56.287 -0.262 0.000 0.933 58 K CB -0.707 31.692 32.500 -0.169 0.000 0.721 58 K HN 0.727 nan 8.250 nan 0.000 0.447 59 D N -1.906 118.351 120.400 -0.238 0.000 2.319 59 D HA -0.086 4.553 4.640 -0.001 0.000 0.230 59 D C 0.070 176.346 176.300 -0.041 0.000 1.094 59 D CA -0.096 53.807 54.000 -0.162 0.000 0.856 59 D CB -0.619 40.161 40.800 -0.032 0.000 0.915 59 D HN 0.442 nan 8.370 nan 0.000 0.517 60 W N 0.096 121.345 121.300 -0.085 0.000 1.828 60 W HA -0.292 4.368 4.660 0.001 0.000 0.253 60 W C 0.430 176.712 176.519 -0.394 0.000 1.019 60 W CA 0.479 57.642 57.345 -0.303 0.000 0.447 60 W CB -2.416 26.828 29.460 -0.361 0.000 2.033 60 W HN 0.193 nan 8.180 nan 0.000 1.268 61 S N 0.700 116.377 115.700 -0.038 0.000 2.576 61 S HA 0.582 5.052 4.470 -0.001 0.000 0.276 61 S C -0.184 174.242 174.600 -0.290 0.000 1.339 61 S CA -0.587 57.540 58.200 -0.123 0.000 1.039 61 S CB 0.844 64.044 63.200 0.001 0.000 0.902 61 S HN 0.064 nan 8.310 nan 0.000 0.516 62 F N 1.430 121.166 119.950 -0.356 0.000 2.370 62 F HA 0.575 5.101 4.527 -0.002 0.000 0.324 62 F C 0.189 175.626 175.800 -0.606 0.000 1.116 62 F CA -0.646 57.004 58.000 -0.582 0.000 1.123 62 F CB 0.802 39.216 39.000 -0.977 0.000 1.238 62 F HN 0.755 nan 8.300 nan 0.000 0.536 63 Y N -0.379 119.894 120.300 -0.045 0.000 2.513 63 Y HA 0.829 5.378 4.550 -0.001 0.000 0.340 63 Y C -2.058 173.996 175.900 0.257 0.000 1.055 63 Y CA -1.824 56.324 58.100 0.081 0.000 1.020 63 Y CB 1.131 39.636 38.460 0.076 0.000 1.301 63 Y HN 0.481 nan 8.280 nan 0.000 0.453 64 L N 3.878 125.390 121.223 0.482 0.000 2.472 64 L HA 0.529 4.869 4.340 -0.001 0.000 0.260 64 L C -1.702 175.480 176.870 0.519 0.000 0.963 64 L CA -1.062 54.035 54.840 0.428 0.000 0.829 64 L CB 2.625 44.920 42.059 0.393 0.000 1.348 64 L HN 0.749 nan 8.230 nan 0.000 0.408 65 L N 2.221 123.721 121.223 0.460 0.000 2.305 65 L HA 0.556 4.895 4.340 -0.001 0.000 0.284 65 L C -1.394 175.672 176.870 0.326 0.000 1.013 65 L CA 0.047 55.181 54.840 0.491 0.000 0.819 65 L CB 0.979 43.274 42.059 0.392 0.000 1.227 65 L HN 0.267 nan 8.230 nan 0.000 0.417 66 Y N 5.409 125.876 120.300 0.279 0.000 2.360 66 Y HA 0.635 5.184 4.550 -0.001 0.000 0.337 66 Y C -0.591 175.404 175.900 0.159 0.000 1.039 66 Y CA -0.160 58.034 58.100 0.157 0.000 1.109 66 Y CB 1.479 39.968 38.460 0.049 0.000 1.201 66 Y HN 0.603 nan 8.280 nan 0.000 0.458 67 Y N -0.996 119.373 120.300 0.115 0.000 2.624 67 Y HA 0.761 5.311 4.550 -0.001 0.000 0.334 67 Y C -1.051 174.901 175.900 0.087 0.000 1.155 67 Y CA -1.203 56.927 58.100 0.050 0.000 1.046 67 Y CB 1.861 40.342 38.460 0.036 0.000 1.316 67 Y HN 0.523 nan 8.280 nan 0.000 0.457 68 T N 0.876 115.540 114.554 0.183 0.000 2.932 68 T HA 0.259 4.609 4.350 -0.001 0.000 0.318 68 T C -1.682 172.996 174.700 -0.036 0.000 1.265 68 T CA -0.635 61.508 62.100 0.071 0.000 1.036 68 T CB 1.700 70.532 68.868 -0.061 0.000 1.209 68 T HN 0.912 nan 8.240 nan 0.000 0.484 69 E N 2.455 122.509 120.200 -0.244 0.000 2.373 69 E HA 0.542 4.891 4.350 -0.001 0.000 0.267 69 E C -0.858 175.631 176.600 -0.186 0.000 1.032 69 E CA -0.413 55.575 56.400 -0.686 0.000 0.889 69 E CB 0.408 29.707 29.700 -0.668 0.000 0.984 69 E HN 0.444 nan 8.360 nan 0.000 0.425 70 F N 0.055 119.731 119.950 -0.457 0.000 2.713 70 F HA 0.462 4.988 4.527 -0.001 0.000 0.311 70 F C -1.540 174.099 175.800 -0.267 0.000 1.141 70 F CA -1.202 56.598 58.000 -0.334 0.000 0.939 70 F CB 1.330 40.037 39.000 -0.489 0.000 1.325 70 F HN 0.130 nan 8.300 nan 0.000 0.453 71 T N 4.358 118.671 114.554 -0.401 0.000 2.912 71 T HA 0.444 4.793 4.350 -0.001 0.000 0.326 71 T C -2.765 171.681 174.700 -0.423 0.000 1.080 71 T CA -1.054 60.774 62.100 -0.452 0.000 1.000 71 T CB 1.102 69.861 68.868 -0.182 0.000 1.008 71 T HN 0.496 nan 8.240 nan 0.000 0.473 72 P HA 0.294 nan 4.420 nan 0.000 0.272 72 P C -0.197 177.128 177.300 0.041 0.000 1.230 72 P CA -0.139 62.854 63.100 -0.179 0.000 0.788 72 P CB 0.810 32.444 31.700 -0.109 0.000 0.949 73 T N -3.400 111.269 114.554 0.192 0.000 2.804 73 T HA 0.236 4.586 4.350 -0.001 0.000 0.290 73 T C 0.918 175.704 174.700 0.144 0.000 1.099 73 T CA -0.625 61.551 62.100 0.128 0.000 1.011 73 T CB 1.578 70.510 68.868 0.107 0.000 1.291 73 T HN 0.441 nan 8.240 nan 0.000 0.523 74 E N -0.063 120.191 120.200 0.089 0.000 2.107 74 E HA -0.076 4.274 4.350 -0.001 0.000 0.191 74 E C 1.426 178.070 176.600 0.074 0.000 0.982 74 E CA 0.666 57.109 56.400 0.071 0.000 0.809 74 E CB 0.095 29.821 29.700 0.043 0.000 0.756 74 E HN 0.417 nan 8.360 nan 0.000 0.459 75 K N 0.719 121.162 120.400 0.071 0.000 2.211 75 K HA 0.053 4.373 4.320 -0.001 0.000 0.201 75 K C 0.135 176.769 176.600 0.057 0.000 1.052 75 K CA 0.248 56.567 56.287 0.054 0.000 0.973 75 K CB 0.032 32.553 32.500 0.035 0.000 0.766 75 K HN 0.120 nan 8.250 nan 0.000 0.466 76 D N 2.235 122.689 120.400 0.090 0.000 2.389 76 D HA 0.018 4.657 4.640 -0.001 0.000 0.247 76 D C -0.174 176.155 176.300 0.048 0.000 1.128 76 D CA 0.316 54.334 54.000 0.030 0.000 0.884 76 D CB 1.085 41.923 40.800 0.063 0.000 1.194 76 D HN 0.069 nan 8.370 nan 0.000 0.441 77 E N 1.596 121.728 120.200 -0.113 0.000 2.179 77 E HA 0.319 4.669 4.350 -0.001 0.000 0.275 77 E C -1.350 175.116 176.600 -0.223 0.000 0.945 77 E CA -0.624 55.767 56.400 -0.014 0.000 0.792 77 E CB 0.851 30.552 29.700 0.001 0.000 1.125 77 E HN 0.291 nan 8.360 nan 0.000 0.397 78 Y N 1.375 121.844 120.300 0.282 0.000 2.524 78 Y HA 0.756 5.305 4.550 -0.001 0.000 0.344 78 Y C 0.064 176.067 175.900 0.171 0.000 1.012 78 Y CA -0.529 57.680 58.100 0.181 0.000 1.068 78 Y CB 2.436 40.959 38.460 0.105 0.000 1.249 78 Y HN 0.645 nan 8.280 nan 0.000 0.468 79 A N 0.520 123.466 122.820 0.210 0.000 2.599 79 A HA 0.681 5.001 4.320 -0.001 0.000 0.290 79 A C -1.889 175.735 177.584 0.068 0.000 1.101 79 A CA -0.746 51.376 52.037 0.142 0.000 0.674 79 A CB 1.107 20.161 19.000 0.090 0.000 1.277 79 A HN 0.834 nan 8.150 nan 0.000 0.419 80 c N 0.721 119.348 118.600 0.044 0.000 2.455 80 c HA 0.846 5.415 4.570 -0.001 0.000 0.320 80 c C -0.036 174.037 174.090 -0.027 0.000 1.226 80 c CA -0.505 55.818 56.329 -0.010 0.000 1.569 80 c CB 0.696 43.200 42.510 -0.009 0.000 2.200 80 c HN 0.917 nan 8.230 nan 0.000 0.491 81 R N 4.647 125.108 120.500 -0.066 0.000 2.387 81 R HA 0.772 5.111 4.340 -0.001 0.000 0.314 81 R C -1.759 174.469 176.300 -0.120 0.000 0.958 81 R CA -0.303 55.754 56.100 -0.071 0.000 0.846 81 R CB 1.331 31.593 30.300 -0.064 0.000 1.147 81 R HN 0.658 nan 8.270 nan 0.000 0.447 82 V N 4.326 124.176 119.914 -0.108 0.000 2.656 82 V HA 0.434 4.553 4.120 -0.001 0.000 0.307 82 V C -0.515 175.515 176.094 -0.106 0.000 1.051 82 V CA -0.877 61.335 62.300 -0.147 0.000 0.893 82 V CB 1.906 33.637 31.823 -0.153 0.000 0.999 82 V HN 0.881 nan 8.190 nan 0.000 0.426 83 N N 1.769 120.401 118.700 -0.112 0.000 2.225 83 N HA 0.563 5.302 4.740 -0.001 0.000 0.298 83 N C -1.703 173.796 175.510 -0.018 0.000 1.076 83 N CA -0.567 52.448 53.050 -0.058 0.000 0.792 83 N CB 1.708 40.157 38.487 -0.062 0.000 1.498 83 N HN 0.905 nan 8.380 nan 0.000 0.474 84 H N 1.975 120.979 119.070 -0.110 0.000 3.042 84 H HA 0.087 4.642 4.556 -0.001 0.000 0.346 84 H C -0.055 175.247 175.328 -0.042 0.000 1.294 84 H CA -0.501 55.488 56.048 -0.099 0.000 1.141 84 H CB 1.988 31.674 29.762 -0.126 0.000 1.872 84 H HN 0.371 nan 8.280 nan 0.000 0.541 85 V N 2.964 122.577 119.914 -0.503 0.000 2.568 85 V HA -0.224 3.895 4.120 -0.001 0.000 0.253 85 V C 2.137 178.192 176.094 -0.065 0.000 1.072 85 V CA 3.097 65.247 62.300 -0.251 0.000 1.084 85 V CB -0.647 31.010 31.823 -0.276 0.000 0.676 85 V HN 0.909 nan 8.190 nan 0.000 0.469 86 T N -2.029 112.580 114.554 0.091 0.000 3.035 86 T HA 0.104 4.453 4.350 -0.001 0.000 0.268 86 T C 0.700 175.471 174.700 0.119 0.000 1.109 86 T CA 0.297 62.504 62.100 0.178 0.000 1.119 86 T CB -0.429 68.630 68.868 0.317 0.000 0.900 86 T HN 0.379 nan 8.240 nan 0.000 0.503 87 L N 2.578 123.863 121.223 0.103 0.000 2.326 87 L HA 0.339 4.678 4.340 -0.001 0.000 0.278 87 L C 1.821 178.707 176.870 0.027 0.000 1.092 87 L CA -0.551 54.324 54.840 0.057 0.000 0.810 87 L CB 1.389 43.475 42.059 0.046 0.000 1.153 87 L HN 0.239 nan 8.230 nan 0.000 0.439 88 S N 1.677 117.390 115.700 0.022 0.000 2.406 88 S HA -0.011 4.458 4.470 -0.001 0.000 0.228 88 S C 0.552 175.154 174.600 0.004 0.000 1.020 88 S CA 0.350 58.556 58.200 0.011 0.000 0.965 88 S CB 0.080 63.287 63.200 0.012 0.000 0.798 88 S HN 0.748 nan 8.310 nan 0.000 0.488 89 Q N 0.323 120.125 119.800 0.003 0.000 2.482 89 Q HA 0.499 4.839 4.340 -0.001 0.000 0.286 89 Q C -3.189 172.807 176.000 -0.006 0.000 1.007 89 Q CA -2.397 53.404 55.803 -0.004 0.000 0.801 89 Q CB 1.623 30.359 28.738 -0.003 0.000 1.455 89 Q HN 0.075 nan 8.270 nan 0.000 0.398 90 P HA 0.035 nan 4.420 nan 0.000 0.268 90 P C -1.151 176.138 177.300 -0.017 0.000 1.208 90 P CA 0.068 63.155 63.100 -0.022 0.000 0.777 90 P CB 0.541 32.223 31.700 -0.031 0.000 0.875 91 K N 1.810 122.196 120.400 -0.023 0.000 2.221 91 K HA 0.507 4.827 4.320 -0.001 0.000 0.258 91 K C -0.592 176.000 176.600 -0.015 0.000 0.944 91 K CA -0.677 55.602 56.287 -0.014 0.000 0.823 91 K CB 1.279 33.772 32.500 -0.012 0.000 1.113 91 K HN 0.339 nan 8.250 nan 0.000 0.431 92 I N 3.540 124.110 120.570 -0.001 0.000 2.378 92 I HA 0.284 4.453 4.170 -0.001 0.000 0.291 92 I C -0.429 175.704 176.117 0.027 0.000 0.992 92 I CA -0.818 60.487 61.300 0.008 0.000 1.154 92 I CB 1.615 39.621 38.000 0.010 0.000 1.315 92 I HN 0.263 nan 8.210 nan 0.000 0.448 93 V N 6.717 126.656 119.914 0.042 0.000 2.407 93 V HA 0.314 4.433 4.120 -0.001 0.000 0.291 93 V C 0.253 176.410 176.094 0.105 0.000 1.018 93 V CA -0.988 61.354 62.300 0.070 0.000 0.842 93 V CB 2.026 33.897 31.823 0.081 0.000 0.996 93 V HN 0.661 nan 8.190 nan 0.000 0.426 94 K N 3.603 124.070 120.400 0.111 0.000 2.270 94 K HA 0.170 4.490 4.320 -0.001 0.000 0.276 94 K C -0.585 176.154 176.600 0.233 0.000 1.023 94 K CA -0.546 55.833 56.287 0.154 0.000 0.955 94 K CB 0.827 33.389 32.500 0.104 0.000 0.975 94 K HN 0.667 nan 8.250 nan 0.000 0.471 95 W N 5.092 126.453 121.300 0.102 0.000 2.304 95 W HA 0.114 4.773 4.660 -0.001 0.000 0.313 95 W C -0.666 175.930 176.519 0.128 0.000 1.323 95 W CA -0.261 57.157 57.345 0.123 0.000 1.223 95 W CB 0.497 30.046 29.460 0.147 0.000 1.237 95 W HN 0.494 nan 8.180 nan 0.000 0.535 96 D N 5.935 126.147 120.400 -0.314 0.000 2.408 96 D HA 0.139 4.778 4.640 -0.001 0.000 0.243 96 D C 1.357 177.210 176.300 -0.744 0.000 1.075 96 D CA -0.542 53.192 54.000 -0.443 0.000 0.832 96 D CB 1.253 41.965 40.800 -0.148 0.000 1.162 96 D HN 0.689 nan 8.370 nan 0.000 0.515 97 R N 2.395 122.316 120.500 -0.965 0.000 2.241 97 R HA -0.104 4.235 4.340 -0.001 0.000 0.224 97 R C 0.174 176.384 176.300 -0.149 0.000 1.101 97 R CA 0.942 56.648 56.100 -0.657 0.000 0.995 97 R CB 0.076 30.050 30.300 -0.544 0.000 0.870 97 R HN 0.117 nan 8.270 nan 0.000 0.463 98 D N 0.178 120.497 120.400 -0.134 0.000 2.643 98 D HA 0.287 4.926 4.640 -0.001 0.000 0.244 98 D C -0.400 175.901 176.300 0.002 0.000 1.257 98 D CA -0.107 53.875 54.000 -0.029 0.000 0.831 98 D CB 0.284 41.064 40.800 -0.034 0.000 1.043 98 D HN 0.198 nan 8.370 nan 0.000 0.488 99 M N 0.000 119.620 119.600 0.034 0.000 2.572 99 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.341 55.300 0.068 0.000 0.988 99 M CB 0.000 32.631 32.600 0.052 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411