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 3jrd_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFEQRVNSDV LTVSTVNSQD QVTQKPLRDS VKQALKNYFA QLNGQDVNDL DATA SEQUENCE YELVLAEVEQ PLLDMVMQYT RGNQTRAALM MGINRGTLRK KLKKYGMN 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 0.000 176.091 176.300 -0.348 0.000 1.140 1 M CA 0.000 55.079 55.300 -0.368 0.000 0.988 1 M CB 0.000 32.497 32.600 -0.171 0.000 1.302 2 F N 1.226 121.176 119.950 0.000 0.000 2.379 2 F HA 0.569 5.039 4.527 -0.094 0.000 0.332 2 F C 0.399 176.198 175.800 -0.000 0.000 1.096 2 F CA -0.473 57.527 58.000 -0.000 0.000 1.105 2 F CB 1.147 40.147 39.000 -0.000 0.000 1.189 2 F HN 0.433 nan 8.300 nan 0.000 0.515 3 E N 0.940 121.266 120.200 0.209 0.000 2.214 3 E HA 0.152 4.445 4.350 -0.096 0.000 0.274 3 E C -0.811 175.842 176.600 0.089 0.000 0.977 3 E CA -0.946 55.519 56.400 0.109 0.000 0.827 3 E CB 1.612 31.356 29.700 0.073 0.000 1.130 3 E HN 0.525 nan 8.360 nan 0.000 0.394 4 Q N 2.362 122.198 119.800 0.060 0.000 2.337 4 Q HA 0.038 4.320 4.340 -0.096 0.000 0.270 4 Q C -0.514 175.501 176.000 0.024 0.000 1.002 4 Q CA 0.239 56.066 55.803 0.040 0.000 0.888 4 Q CB 0.634 29.390 28.738 0.031 0.000 1.222 4 Q HN 0.346 nan 8.270 nan 0.000 0.400 5 R N 3.871 124.378 120.500 0.012 0.000 2.412 5 R HA 0.290 4.572 4.340 -0.096 0.000 0.304 5 R C -0.894 175.404 176.300 -0.003 0.000 1.066 5 R CA -0.592 55.509 56.100 0.002 0.000 0.923 5 R CB 0.722 31.017 30.300 -0.007 0.000 1.156 5 R HN 0.533 nan 8.270 nan 0.000 0.513 6 V N 1.799 121.713 119.914 -0.000 0.000 3.139 6 V HA 0.050 4.113 4.120 -0.096 0.000 0.307 6 V C 0.812 176.902 176.094 -0.007 0.000 1.095 6 V CA -0.008 62.291 62.300 -0.002 0.000 1.160 6 V CB 0.711 32.535 31.823 0.001 0.000 1.003 6 V HN 0.856 nan 8.190 nan 0.000 0.489 7 N N 1.803 120.498 118.700 -0.008 0.000 2.166 7 N HA -0.177 4.506 4.740 -0.096 0.000 0.186 7 N C 1.969 177.472 175.510 -0.013 0.000 1.019 7 N CA 1.613 54.656 53.050 -0.012 0.000 0.856 7 N CB -0.412 38.069 38.487 -0.010 0.000 0.993 7 N HN 0.961 nan 8.380 nan 0.000 0.426 8 S N 0.549 116.243 115.700 -0.009 0.000 2.374 8 S HA -0.202 4.210 4.470 -0.096 0.000 0.227 8 S C 1.541 176.133 174.600 -0.012 0.000 1.037 8 S CA 1.534 59.728 58.200 -0.009 0.000 1.024 8 S CB -0.485 62.712 63.200 -0.005 0.000 0.861 8 S HN 0.181 nan 8.310 nan 0.000 0.456 9 D N 0.762 121.155 120.400 -0.011 0.000 2.348 9 D HA 0.060 4.643 4.640 -0.096 0.000 0.216 9 D C 1.686 177.976 176.300 -0.017 0.000 0.970 9 D CA 0.328 54.321 54.000 -0.011 0.000 0.889 9 D CB -0.107 40.688 40.800 -0.007 0.000 0.912 9 D HN 0.334 nan 8.370 nan 0.000 0.524 10 V N -0.029 119.872 119.914 -0.021 0.000 2.453 10 V HA -0.063 4.000 4.120 -0.096 0.000 0.247 10 V C 1.088 177.162 176.094 -0.033 0.000 1.048 10 V CA 0.876 63.158 62.300 -0.029 0.000 1.049 10 V CB -0.151 31.653 31.823 -0.032 0.000 0.672 10 V HN 0.120 nan 8.190 nan 0.000 0.457 11 L N 1.615 122.819 121.223 -0.032 0.000 2.276 11 L HA 0.516 4.799 4.340 -0.096 0.000 0.286 11 L C -0.027 176.825 176.870 -0.029 0.000 1.024 11 L CA 0.111 54.930 54.840 -0.035 0.000 0.826 11 L CB 1.387 43.422 42.059 -0.039 0.000 1.211 11 L HN 0.294 nan 8.230 nan 0.000 0.422 12 T N 0.494 115.031 114.554 -0.028 0.000 2.896 12 T HA 0.829 5.122 4.350 -0.096 0.000 0.297 12 T C -0.578 174.109 174.700 -0.022 0.000 1.108 12 T CA -0.709 61.378 62.100 -0.022 0.000 1.004 12 T CB 2.078 70.936 68.868 -0.017 0.000 1.159 12 T HN 0.082 nan 8.240 nan 0.000 0.499 13 V N 1.318 121.220 119.914 -0.019 0.000 2.960 13 V HA 0.648 4.710 4.120 -0.096 0.000 0.315 13 V C 0.008 176.093 176.094 -0.014 0.000 1.087 13 V CA -1.129 61.160 62.300 -0.018 0.000 0.982 13 V CB 2.393 34.203 31.823 -0.021 0.000 1.039 13 V HN 1.099 nan 8.190 nan 0.000 0.437 14 S N 2.090 117.782 115.700 -0.013 0.000 2.411 14 S HA 0.544 4.957 4.470 -0.096 0.000 0.294 14 S C 0.133 174.728 174.600 -0.009 0.000 1.115 14 S CA -0.600 57.595 58.200 -0.010 0.000 1.071 14 S CB 0.579 63.773 63.200 -0.009 0.000 0.967 14 S HN 0.964 nan 8.310 nan 0.000 0.488 15 T N -0.338 114.212 114.554 -0.007 0.000 2.932 15 T HA 0.748 5.041 4.350 -0.096 0.000 0.289 15 T C -0.310 174.388 174.700 -0.004 0.000 1.039 15 T CA -0.807 61.290 62.100 -0.005 0.000 1.024 15 T CB 1.217 70.082 68.868 -0.005 0.000 1.090 15 T HN 0.266 nan 8.240 nan 0.000 0.496 16 V N 2.923 122.835 119.914 -0.003 0.000 2.628 16 V HA 0.578 4.640 4.120 -0.096 0.000 0.306 16 V C -0.258 175.836 176.094 -0.001 0.000 1.045 16 V CA -0.913 61.386 62.300 -0.002 0.000 0.905 16 V CB 1.696 33.518 31.823 -0.002 0.000 0.997 16 V HN 1.146 nan 8.190 nan 0.000 0.436 17 N N 1.520 120.220 118.700 -0.000 0.000 2.563 17 N HA 0.241 4.924 4.740 -0.096 0.000 0.288 17 N C 0.905 176.416 175.510 0.001 0.000 1.246 17 N CA -0.180 52.870 53.050 0.001 0.000 0.946 17 N CB 0.799 39.286 38.487 0.001 0.000 1.213 17 N HN 0.462 nan 8.380 nan 0.000 0.578 18 S N -1.753 113.948 115.700 0.001 0.000 2.520 18 S HA -0.188 4.225 4.470 -0.096 0.000 0.249 18 S C 0.344 174.945 174.600 0.001 0.000 0.983 18 S CA 0.906 59.107 58.200 0.002 0.000 0.958 18 S CB -0.622 62.579 63.200 0.002 0.000 0.750 18 S HN 0.676 nan 8.310 nan 0.000 0.527 19 Q N 0.996 120.797 119.800 0.001 0.000 2.182 19 Q HA 0.278 4.560 4.340 -0.096 0.000 0.270 19 Q C -0.825 175.176 176.000 0.001 0.000 0.861 19 Q CA -0.218 55.585 55.803 0.001 0.000 1.098 19 Q CB 0.122 28.860 28.738 0.001 0.000 1.188 19 Q HN 0.232 nan 8.270 nan 0.000 0.464 20 D N 1.265 121.666 120.400 0.001 0.000 2.740 20 D HA -0.220 4.362 4.640 -0.096 0.000 0.231 20 D C -0.518 175.782 176.300 0.000 0.000 1.194 20 D CA 1.070 55.071 54.000 0.000 0.000 0.673 20 D CB -0.499 40.302 40.800 0.000 0.000 0.995 20 D HN 0.350 nan 8.370 nan 0.000 0.411 21 Q N -0.483 119.317 119.800 -0.000 0.000 2.304 21 Q HA 0.481 4.764 4.340 -0.096 0.000 0.270 21 Q C -0.941 175.059 176.000 -0.001 0.000 1.035 21 Q CA -0.760 55.043 55.803 -0.000 0.000 0.781 21 Q CB 2.012 30.750 28.738 0.000 0.000 1.261 21 Q HN 0.014 nan 8.270 nan 0.000 0.444 22 V N 3.229 123.143 119.914 -0.001 0.000 2.583 22 V HA 0.700 4.763 4.120 -0.096 0.000 0.287 22 V C 0.179 176.272 176.094 -0.002 0.000 1.051 22 V CA 0.125 62.424 62.300 -0.002 0.000 1.010 22 V CB 0.950 32.772 31.823 -0.002 0.000 0.988 22 V HN 0.962 nan 8.190 nan 0.000 0.478 23 T N 1.732 116.285 114.554 -0.002 0.000 2.840 23 T HA 0.439 4.731 4.350 -0.096 0.000 0.317 23 T C -1.289 173.408 174.700 -0.004 0.000 1.401 23 T CA -0.974 61.125 62.100 -0.002 0.000 1.028 23 T CB 2.191 71.058 68.868 -0.001 0.000 1.317 23 T HN 0.376 nan 8.240 nan 0.000 0.495 24 Q N 2.135 121.932 119.800 -0.004 0.000 2.431 24 Q HA 0.322 4.604 4.340 -0.096 0.000 0.249 24 Q C -0.251 175.745 176.000 -0.006 0.000 1.025 24 Q CA -0.471 55.328 55.803 -0.006 0.000 0.835 24 Q CB 1.633 30.367 28.738 -0.007 0.000 1.207 24 Q HN 0.856 nan 8.270 nan 0.000 0.490 25 K N 1.560 121.956 120.400 -0.007 0.000 2.098 25 K HA 0.612 4.875 4.320 -0.096 0.000 0.261 25 K C -2.484 174.110 176.600 -0.010 0.000 0.987 25 K CA -1.827 54.456 56.287 -0.007 0.000 0.916 25 K CB 0.828 33.324 32.500 -0.006 0.000 1.039 25 K HN 0.036 nan 8.250 nan 0.000 0.455 26 P HA -0.108 nan 4.420 nan 0.000 0.266 26 P C 0.442 177.732 177.300 -0.017 0.000 1.193 26 P CA -0.270 62.822 63.100 -0.013 0.000 0.770 26 P CB 0.390 32.085 31.700 -0.010 0.000 0.836 27 L N 3.784 124.994 121.223 -0.022 0.000 2.131 27 L HA -0.167 4.115 4.340 -0.096 0.000 0.210 27 L C 2.453 179.308 176.870 -0.026 0.000 1.092 27 L CA 1.695 56.518 54.840 -0.028 0.000 0.759 27 L CB -0.776 41.262 42.059 -0.034 0.000 0.903 27 L HN 0.334 nan 8.230 nan 0.000 0.435 28 R N -1.361 119.126 120.500 -0.021 0.000 2.152 28 R HA -0.158 4.125 4.340 -0.096 0.000 0.232 28 R C 1.445 177.738 176.300 -0.013 0.000 1.117 28 R CA 1.695 57.785 56.100 -0.017 0.000 0.981 28 R CB -0.851 29.443 30.300 -0.010 0.000 0.870 28 R HN 0.291 nan 8.270 nan 0.000 0.451 29 D N 0.735 121.129 120.400 -0.010 0.000 2.183 29 D HA -0.035 4.547 4.640 -0.096 0.000 0.203 29 D C 1.803 178.097 176.300 -0.011 0.000 0.969 29 D CA 1.318 55.314 54.000 -0.006 0.000 0.842 29 D CB -0.020 40.778 40.800 -0.003 0.000 0.957 29 D HN 0.239 nan 8.370 nan 0.000 0.484 30 S N -0.109 115.580 115.700 -0.018 0.000 2.383 30 S HA -0.080 4.332 4.470 -0.096 0.000 0.227 30 S C 2.277 176.856 174.600 -0.035 0.000 1.026 30 S CA 0.378 58.563 58.200 -0.025 0.000 0.981 30 S CB -0.064 63.118 63.200 -0.030 0.000 0.818 30 S HN 0.091 nan 8.310 nan 0.000 0.472 31 V N 1.771 121.662 119.914 -0.039 0.000 2.358 31 V HA -0.153 3.910 4.120 -0.096 0.000 0.246 31 V C 2.395 178.465 176.094 -0.040 0.000 1.047 31 V CA 1.627 63.896 62.300 -0.051 0.000 1.035 31 V CB -0.476 31.317 31.823 -0.051 0.000 0.658 31 V HN 0.395 nan 8.190 nan 0.000 0.452 32 K N -0.361 120.029 120.400 -0.016 0.000 2.032 32 K HA -0.262 4.001 4.320 -0.096 0.000 0.209 32 K C 2.334 178.937 176.600 0.005 0.000 1.048 32 K CA 1.915 58.206 56.287 0.006 0.000 0.927 32 K CB -0.136 32.374 32.500 0.018 0.000 0.712 32 K HN 0.478 nan 8.250 nan 0.000 0.441 33 Q N -0.418 119.381 119.800 -0.003 0.000 2.123 33 Q HA -0.100 4.182 4.340 -0.096 0.000 0.199 33 Q C 1.895 177.885 176.000 -0.017 0.000 0.966 33 Q CA 1.090 56.892 55.803 -0.000 0.000 0.845 33 Q CB -0.061 28.676 28.738 -0.001 0.000 0.907 33 Q HN 0.398 nan 8.270 nan 0.000 0.439 34 A N 0.884 123.680 122.820 -0.040 0.000 1.917 34 A HA -0.209 4.054 4.320 -0.096 0.000 0.219 34 A C 1.983 179.515 177.584 -0.088 0.000 1.182 34 A CA 1.343 53.342 52.037 -0.063 0.000 0.633 34 A CB -0.685 18.259 19.000 -0.093 0.000 0.819 34 A HN 0.444 nan 8.150 nan 0.000 0.448 35 L N -1.107 120.040 121.223 -0.126 0.000 2.131 35 L HA -0.110 4.173 4.340 -0.096 0.000 0.206 35 L C 2.623 179.331 176.870 -0.269 0.000 1.087 35 L CA 1.433 56.113 54.840 -0.267 0.000 0.767 35 L CB -0.378 41.551 42.059 -0.216 0.000 0.917 35 L HN 0.459 nan 8.230 nan 0.000 0.441 36 K N 0.587 120.975 120.400 -0.020 0.000 2.001 36 K HA -0.277 3.985 4.320 -0.096 0.000 0.214 36 K C 1.993 178.637 176.600 0.072 0.000 1.050 36 K CA 2.002 58.353 56.287 0.107 0.000 0.934 36 K CB -0.230 32.322 32.500 0.087 0.000 0.718 36 K HN 0.157 nan 8.250 nan 0.000 0.443 37 N N 0.345 119.064 118.700 0.032 0.000 2.091 37 N HA -0.244 4.439 4.740 -0.096 0.000 0.193 37 N C 1.704 177.235 175.510 0.035 0.000 1.021 37 N CA 1.672 54.741 53.050 0.032 0.000 0.862 37 N CB -0.445 38.055 38.487 0.021 0.000 1.018 37 N HN 0.411 nan 8.380 nan 0.000 0.429 38 Y N -0.363 119.839 120.300 -0.163 0.000 2.184 38 Y HA -0.148 4.347 4.550 -0.091 0.000 0.290 38 Y C 1.833 177.665 175.900 -0.113 0.000 1.129 38 Y CA 1.418 59.398 58.100 -0.201 0.000 1.144 38 Y CB -0.385 37.854 38.460 -0.367 0.000 0.995 38 Y HN -0.094 nan 8.280 nan 0.000 0.513 39 F N 0.546 120.445 119.950 -0.085 0.000 2.075 39 F HA -0.164 4.306 4.527 -0.094 0.000 0.297 39 F C 2.717 178.432 175.800 -0.141 0.000 1.113 39 F CA 1.093 58.993 58.000 -0.166 0.000 1.218 39 F CB -1.572 37.411 39.000 -0.027 0.000 0.984 39 F HN 0.167 nan 8.300 nan 0.000 0.472 40 A N -0.575 122.324 122.820 0.131 0.000 1.915 40 A HA -0.305 3.957 4.320 -0.096 0.000 0.220 40 A C 1.986 179.570 177.584 -0.001 0.000 1.198 40 A CA 2.167 54.236 52.037 0.053 0.000 0.647 40 A CB -0.946 18.083 19.000 0.048 0.000 0.825 40 A HN 0.387 nan 8.150 nan 0.000 0.456 41 Q N -1.577 118.201 119.800 -0.037 0.000 2.403 41 Q HA 0.260 4.543 4.340 -0.096 0.000 0.203 41 Q C 1.486 177.426 176.000 -0.099 0.000 0.932 41 Q CA 0.190 55.961 55.803 -0.054 0.000 0.945 41 Q CB 0.131 28.849 28.738 -0.034 0.000 1.045 41 Q HN 0.600 nan 8.270 nan 0.000 0.511 42 L N 0.001 121.140 121.223 -0.140 0.000 2.168 42 L HA 0.093 4.376 4.340 -0.096 0.000 0.203 42 L C -0.415 176.410 176.870 -0.074 0.000 1.078 42 L CA 0.844 55.585 54.840 -0.165 0.000 0.780 42 L CB -0.022 41.908 42.059 -0.215 0.000 0.939 42 L HN 0.186 nan 8.230 nan 0.000 0.451 43 N N 0.633 119.305 118.700 -0.046 0.000 2.696 43 N HA -0.138 4.545 4.740 -0.096 0.000 0.256 43 N C 0.795 176.290 175.510 -0.025 0.000 1.031 43 N CA 1.056 54.089 53.050 -0.028 0.000 0.730 43 N CB -1.816 36.657 38.487 -0.022 0.000 0.894 43 N HN 0.663 nan 8.380 nan 0.000 0.544 44 G N -1.635 107.150 108.800 -0.026 0.000 2.168 44 G HA2 -0.386 3.516 3.960 -0.096 0.000 0.257 44 G HA3 -0.386 3.516 3.960 -0.096 0.000 0.257 44 G C 0.014 174.906 174.900 -0.013 0.000 0.997 44 G CA 0.655 45.743 45.100 -0.021 0.000 0.708 44 G HN 0.749 nan 8.290 nan 0.000 0.520 45 Q N 1.559 121.351 119.800 -0.013 0.000 2.327 45 Q HA 0.434 4.717 4.340 -0.096 0.000 0.254 45 Q C 0.553 176.560 176.000 0.013 0.000 0.952 45 Q CA -0.213 55.589 55.803 -0.001 0.000 0.884 45 Q CB 0.694 29.430 28.738 -0.004 0.000 1.224 45 Q HN 0.556 nan 8.270 nan 0.000 0.422 46 D N 1.955 122.368 120.400 0.021 0.000 2.382 46 D HA 0.192 4.775 4.640 -0.096 0.000 0.245 46 D C -0.894 175.441 176.300 0.059 0.000 1.120 46 D CA -0.253 53.768 54.000 0.034 0.000 0.890 46 D CB 0.875 41.691 40.800 0.027 0.000 1.201 46 D HN 0.261 nan 8.370 nan 0.000 0.433 47 V N 2.630 122.594 119.914 0.083 0.000 2.680 47 V HA 0.309 4.372 4.120 -0.096 0.000 0.309 47 V C 0.416 176.572 176.094 0.103 0.000 1.052 47 V CA -0.846 61.529 62.300 0.124 0.000 0.908 47 V CB 1.673 33.613 31.823 0.196 0.000 1.001 47 V HN 0.831 nan 8.190 nan 0.000 0.431 48 N N 1.466 120.225 118.700 0.098 0.000 2.217 48 N HA 0.073 4.755 4.740 -0.096 0.000 0.239 48 N C -0.223 175.336 175.510 0.081 0.000 1.330 48 N CA -0.014 53.083 53.050 0.078 0.000 0.838 48 N CB 0.552 39.072 38.487 0.056 0.000 1.287 48 N HN 0.832 nan 8.380 nan 0.000 0.498 49 D N -0.438 120.021 120.400 0.097 0.000 2.848 49 D HA 0.015 4.598 4.640 -0.096 0.000 0.303 49 D C 0.622 176.976 176.300 0.090 0.000 1.665 49 D CA -0.371 53.682 54.000 0.089 0.000 0.807 49 D CB -0.467 40.373 40.800 0.067 0.000 1.288 49 D HN 0.001 nan 8.370 nan 0.000 0.441 50 L N 0.261 121.553 121.223 0.114 0.000 2.217 50 L HA 0.030 4.312 4.340 -0.096 0.000 0.211 50 L C 1.938 178.844 176.870 0.059 0.000 1.107 50 L CA 1.278 56.162 54.840 0.074 0.000 0.783 50 L CB -0.566 41.581 42.059 0.147 0.000 0.919 50 L HN 0.187 nan 8.230 nan 0.000 0.442 51 Y N -0.049 120.258 120.300 0.011 0.000 2.184 51 Y HA -0.188 4.302 4.550 -0.100 0.000 0.290 51 Y C 2.534 178.432 175.900 -0.003 0.000 1.129 51 Y CA 1.815 59.918 58.100 0.005 0.000 1.144 51 Y CB 0.080 38.549 38.460 0.016 0.000 0.995 51 Y HN 0.280 nan 8.280 nan 0.000 0.513 52 E N 0.309 120.610 120.200 0.168 0.000 2.204 52 E HA -0.159 4.133 4.350 -0.096 0.000 0.194 52 E C 1.915 178.508 176.600 -0.012 0.000 0.989 52 E CA 0.959 57.411 56.400 0.085 0.000 0.824 52 E CB -0.463 29.301 29.700 0.108 0.000 0.756 52 E HN 0.540 nan 8.360 nan 0.000 0.477 53 L N -0.920 120.278 121.223 -0.041 0.000 2.023 53 L HA -0.094 4.189 4.340 -0.096 0.000 0.205 53 L C 2.304 179.089 176.870 -0.142 0.000 1.073 53 L CA 1.027 55.814 54.840 -0.089 0.000 0.745 53 L CB -0.405 41.574 42.059 -0.133 0.000 0.900 53 L HN 0.050 nan 8.230 nan 0.000 0.435 54 V N -0.709 119.087 119.914 -0.197 0.000 2.343 54 V HA -0.278 3.785 4.120 -0.096 0.000 0.247 54 V C 2.378 178.335 176.094 -0.228 0.000 1.051 54 V CA 1.672 63.836 62.300 -0.226 0.000 1.036 54 V CB -0.367 31.305 31.823 -0.252 0.000 0.654 54 V HN 0.386 nan 8.190 nan 0.000 0.451 55 L N 0.674 121.718 121.223 -0.297 0.000 1.989 55 L HA -0.147 4.135 4.340 -0.096 0.000 0.211 55 L C 2.503 179.320 176.870 -0.089 0.000 1.071 55 L CA 2.518 57.215 54.840 -0.239 0.000 0.749 55 L CB -1.006 40.891 42.059 -0.269 0.000 0.890 55 L HN 0.262 nan 8.230 nan 0.000 0.431 56 A N -1.023 121.785 122.820 -0.021 0.000 1.908 56 A HA -0.283 3.980 4.320 -0.096 0.000 0.218 56 A C 2.262 179.821 177.584 -0.041 0.000 1.181 56 A CA 1.876 53.959 52.037 0.077 0.000 0.627 56 A CB -0.731 18.346 19.000 0.129 0.000 0.818 56 A HN 0.545 nan 8.150 nan 0.000 0.445 57 E N -0.853 119.297 120.200 -0.083 0.000 2.268 57 E HA -0.045 4.248 4.350 -0.096 0.000 0.195 57 E C 1.590 178.115 176.600 -0.126 0.000 0.995 57 E CA 1.090 57.427 56.400 -0.105 0.000 0.836 57 E CB -0.026 29.605 29.700 -0.116 0.000 0.763 57 E HN 0.299 nan 8.360 nan 0.000 0.491 58 V N -0.221 119.613 119.914 -0.132 0.000 2.521 58 V HA -0.045 4.017 4.120 -0.096 0.000 0.239 58 V C 1.881 177.890 176.094 -0.143 0.000 1.053 58 V CA 1.140 63.362 62.300 -0.129 0.000 1.073 58 V CB -0.182 31.567 31.823 -0.124 0.000 0.746 58 V HN 0.191 nan 8.190 nan 0.000 0.476 59 E N -0.100 120.014 120.200 -0.143 0.000 2.097 59 E HA -0.337 3.955 4.350 -0.096 0.000 0.196 59 E C 2.212 178.617 176.600 -0.325 0.000 1.000 59 E CA 1.827 58.125 56.400 -0.169 0.000 0.804 59 E CB -0.094 29.557 29.700 -0.082 0.000 0.740 59 E HN 0.558 nan 8.360 nan 0.000 0.454 60 Q N -0.306 119.193 119.800 -0.501 0.000 2.014 60 Q HA -0.172 4.111 4.340 -0.096 0.000 0.207 60 Q C -0.770 175.043 176.000 -0.312 0.000 0.993 60 Q CA 2.269 57.703 55.803 -0.616 0.000 0.850 60 Q CB -0.568 27.863 28.738 -0.511 0.000 0.916 60 Q HN 0.257 nan 8.270 nan 0.000 0.417 61 P HA -0.123 nan 4.420 nan 0.000 0.222 61 P C 1.200 178.433 177.300 -0.112 0.000 1.153 61 P CA 0.712 63.732 63.100 -0.133 0.000 0.798 61 P CB -0.072 31.564 31.700 -0.107 0.000 0.796 62 L N -0.486 120.666 121.223 -0.119 0.000 2.012 62 L HA -0.144 4.139 4.340 -0.096 0.000 0.210 62 L C 2.252 179.072 176.870 -0.083 0.000 1.073 62 L CA 1.831 56.614 54.840 -0.094 0.000 0.748 62 L CB -1.461 40.545 42.059 -0.088 0.000 0.891 62 L HN -0.152 nan 8.230 nan 0.000 0.431 63 L N -0.757 120.404 121.223 -0.103 0.000 2.005 63 L HA -0.188 4.094 4.340 -0.096 0.000 0.207 63 L C 2.450 179.289 176.870 -0.051 0.000 1.072 63 L CA 1.574 56.371 54.840 -0.070 0.000 0.744 63 L CB -0.965 41.044 42.059 -0.083 0.000 0.895 63 L HN 0.351 nan 8.230 nan 0.000 0.433 64 D N 0.241 120.597 120.400 -0.073 0.000 2.116 64 D HA -0.264 4.319 4.640 -0.096 0.000 0.193 64 D C 2.189 178.475 176.300 -0.023 0.000 0.998 64 D CA 1.755 55.726 54.000 -0.047 0.000 0.836 64 D CB 0.093 40.854 40.800 -0.066 0.000 0.951 64 D HN 0.102 nan 8.370 nan 0.000 0.449 65 M N -0.278 119.302 119.600 -0.033 0.000 2.099 65 M HA -0.096 4.326 4.480 -0.096 0.000 0.262 65 M C 2.229 178.537 176.300 0.013 0.000 1.067 65 M CA 0.858 56.149 55.300 -0.015 0.000 1.124 65 M CB -0.265 32.311 32.600 -0.041 0.000 1.353 65 M HN -0.101 nan 8.290 nan 0.000 0.410 66 V N 0.086 119.997 119.914 -0.005 0.000 2.490 66 V HA -0.287 3.775 4.120 -0.096 0.000 0.250 66 V C 2.352 178.500 176.094 0.091 0.000 1.061 66 V CA 1.338 63.655 62.300 0.029 0.000 1.064 66 V CB -0.631 31.189 31.823 -0.005 0.000 0.670 66 V HN 0.482 nan 8.190 nan 0.000 0.461 67 M N -1.180 118.452 119.600 0.053 0.000 2.349 67 M HA -0.084 4.338 4.480 -0.096 0.000 0.266 67 M C 2.134 178.467 176.300 0.055 0.000 1.076 67 M CA 1.271 56.601 55.300 0.050 0.000 1.126 67 M CB -1.080 31.536 32.600 0.027 0.000 1.392 67 M HN 0.401 nan 8.290 nan 0.000 0.440 68 Q N -0.826 119.009 119.800 0.057 0.000 2.050 68 Q HA -0.223 4.060 4.340 -0.096 0.000 0.202 68 Q C 2.023 178.074 176.000 0.086 0.000 0.980 68 Q CA 1.699 57.536 55.803 0.056 0.000 0.840 68 Q CB -0.368 28.399 28.738 0.049 0.000 0.898 68 Q HN 0.479 nan 8.270 nan 0.000 0.424 69 Y N 1.154 121.445 120.300 -0.015 0.000 2.207 69 Y HA -0.204 4.287 4.550 -0.098 0.000 0.287 69 Y C 2.014 177.907 175.900 -0.011 0.000 1.156 69 Y CA 1.756 59.848 58.100 -0.013 0.000 1.182 69 Y CB -0.028 38.423 38.460 -0.015 0.000 0.979 69 Y HN 0.123 nan 8.280 nan 0.000 0.521 70 T N -2.090 112.511 114.554 0.079 0.000 3.251 70 T HA 0.232 4.525 4.350 -0.096 0.000 0.259 70 T C 0.297 174.978 174.700 -0.032 0.000 0.998 70 T CA -0.383 61.710 62.100 -0.012 0.000 0.905 70 T CB -0.630 68.281 68.868 0.071 0.000 1.067 70 T HN 0.292 nan 8.240 nan 0.000 0.569 71 R N 0.927 121.400 120.500 -0.044 0.000 3.109 71 R HA -0.186 4.097 4.340 -0.096 0.000 0.241 71 R C 1.436 177.728 176.300 -0.013 0.000 0.882 71 R CA 0.653 56.734 56.100 -0.033 0.000 0.604 71 R CB -1.957 28.311 30.300 -0.054 0.000 1.040 71 R HN 0.922 nan 8.270 nan 0.000 0.480 72 G N -0.693 108.109 108.800 0.003 0.000 2.189 72 G HA2 -0.404 3.499 3.960 -0.096 0.000 0.267 72 G HA3 -0.404 3.499 3.960 -0.096 0.000 0.267 72 G C -0.015 174.891 174.900 0.011 0.000 0.975 72 G CA 0.216 45.321 45.100 0.009 0.000 0.644 72 G HN 0.568 nan 8.290 nan 0.000 0.537 73 N N 0.787 119.493 118.700 0.010 0.000 2.442 73 N HA 0.278 4.960 4.740 -0.096 0.000 0.265 73 N C 1.494 177.016 175.510 0.020 0.000 1.138 73 N CA 0.123 53.180 53.050 0.011 0.000 0.956 73 N CB 0.568 39.058 38.487 0.004 0.000 1.067 73 N HN 0.554 nan 8.380 nan 0.000 0.474 74 Q N 1.703 121.514 119.800 0.018 0.000 2.187 74 Q HA -0.052 4.231 4.340 -0.096 0.000 0.199 74 Q C 1.110 177.123 176.000 0.021 0.000 0.957 74 Q CA 1.228 57.044 55.803 0.021 0.000 0.857 74 Q CB 0.195 28.944 28.738 0.018 0.000 0.929 74 Q HN 0.649 nan 8.270 nan 0.000 0.453 75 T N 0.955 115.520 114.554 0.018 0.000 2.701 75 T HA -0.102 4.191 4.350 -0.096 0.000 0.263 75 T C 1.778 176.491 174.700 0.022 0.000 1.040 75 T CA 0.966 63.077 62.100 0.017 0.000 1.147 75 T CB -0.094 68.781 68.868 0.012 0.000 0.865 75 T HN 0.230 nan 8.240 nan 0.000 0.426 76 R N 1.052 121.568 120.500 0.027 0.000 2.092 76 R HA 0.069 4.352 4.340 -0.096 0.000 0.231 76 R C 2.822 179.152 176.300 0.050 0.000 1.119 76 R CA 1.205 57.328 56.100 0.038 0.000 0.970 76 R CB -0.600 29.727 30.300 0.045 0.000 0.864 76 R HN 0.371 nan 8.270 nan 0.000 0.440 77 A N 1.598 124.448 122.820 0.051 0.000 1.883 77 A HA -0.135 4.127 4.320 -0.096 0.000 0.217 77 A C 2.410 180.013 177.584 0.032 0.000 1.186 77 A CA 1.847 53.914 52.037 0.051 0.000 0.624 77 A CB -0.586 18.442 19.000 0.047 0.000 0.822 77 A HN 0.389 nan 8.150 nan 0.000 0.444 78 A N -0.586 122.250 122.820 0.026 0.000 1.969 78 A HA 0.055 4.318 4.320 -0.096 0.000 0.218 78 A C 2.146 179.740 177.584 0.017 0.000 1.169 78 A CA 1.296 53.345 52.037 0.020 0.000 0.635 78 A CB -0.496 18.515 19.000 0.019 0.000 0.810 78 A HN 0.472 nan 8.150 nan 0.000 0.445 79 L N -0.721 120.514 121.223 0.020 0.000 2.056 79 L HA -0.182 4.101 4.340 -0.096 0.000 0.207 79 L C 2.867 179.746 176.870 0.015 0.000 1.078 79 L CA 1.884 56.734 54.840 0.017 0.000 0.749 79 L CB -0.459 41.612 42.059 0.020 0.000 0.901 79 L HN 0.729 nan 8.230 nan 0.000 0.433 80 M N -2.453 117.159 119.600 0.020 0.000 2.514 80 M HA -0.032 4.390 4.480 -0.096 0.000 0.258 80 M C 1.913 178.207 176.300 -0.009 0.000 1.119 80 M CA 1.361 56.667 55.300 0.010 0.000 1.111 80 M CB -0.043 32.572 32.600 0.026 0.000 1.390 80 M HN 0.083 nan 8.290 nan 0.000 0.475 81 M N 0.640 120.238 119.600 -0.004 0.000 2.476 81 M HA 0.252 4.675 4.480 -0.096 0.000 0.262 81 M C 1.284 177.581 176.300 -0.006 0.000 1.111 81 M CA 1.232 56.525 55.300 -0.011 0.000 1.127 81 M CB 0.332 32.929 32.600 -0.006 0.000 1.376 81 M HN 0.713 nan 8.290 nan 0.000 0.465 82 G N 1.872 110.672 108.800 0.001 0.000 2.176 82 G HA2 -0.198 3.704 3.960 -0.096 0.000 0.232 82 G HA3 -0.198 3.704 3.960 -0.096 0.000 0.232 82 G C 0.195 175.099 174.900 0.007 0.000 0.986 82 G CA 0.160 45.261 45.100 0.002 0.000 0.643 82 G HN 0.566 nan 8.290 nan 0.000 0.522 83 I N -1.883 118.693 120.570 0.009 0.000 2.525 83 I HA 0.541 4.653 4.170 -0.096 0.000 0.301 83 I C 0.357 176.482 176.117 0.014 0.000 0.992 83 I CA -1.123 60.185 61.300 0.013 0.000 1.162 83 I CB 1.387 39.397 38.000 0.017 0.000 1.332 83 I HN 0.059 nan 8.210 nan 0.000 0.458 84 N N 4.226 122.934 118.700 0.014 0.000 2.225 84 N HA -0.150 4.532 4.740 -0.096 0.000 0.257 84 N C 0.976 176.495 175.510 0.015 0.000 1.252 84 N CA 0.436 53.494 53.050 0.013 0.000 0.833 84 N CB 0.692 39.187 38.487 0.012 0.000 1.068 84 N HN 0.738 nan 8.380 nan 0.000 0.468 85 R N 2.909 123.418 120.500 0.014 0.000 2.241 85 R HA -0.098 4.184 4.340 -0.096 0.000 0.224 85 R C 1.791 178.101 176.300 0.016 0.000 1.101 85 R CA 1.634 57.743 56.100 0.015 0.000 0.995 85 R CB -0.315 29.994 30.300 0.013 0.000 0.870 85 R HN 0.740 nan 8.270 nan 0.000 0.463 86 G N -0.735 108.073 108.800 0.014 0.000 2.394 86 G HA2 -0.182 3.720 3.960 -0.096 0.000 0.215 86 G HA3 -0.182 3.720 3.960 -0.096 0.000 0.215 86 G C 1.243 176.153 174.900 0.016 0.000 1.165 86 G CA 0.981 46.089 45.100 0.013 0.000 0.784 86 G HN 0.330 nan 8.290 nan 0.000 0.535 87 T N 1.403 115.967 114.554 0.018 0.000 2.746 87 T HA -0.149 4.143 4.350 -0.096 0.000 0.267 87 T C 2.267 176.986 174.700 0.031 0.000 1.039 87 T CA 1.230 63.344 62.100 0.023 0.000 1.142 87 T CB -0.259 68.624 68.868 0.025 0.000 0.866 87 T HN 0.129 nan 8.240 nan 0.000 0.444 88 L N 1.474 122.716 121.223 0.030 0.000 2.046 88 L HA -0.029 4.254 4.340 -0.096 0.000 0.208 88 L C 2.586 179.480 176.870 0.040 0.000 1.077 88 L CA 1.767 56.629 54.840 0.037 0.000 0.747 88 L CB -0.457 41.619 42.059 0.029 0.000 0.896 88 L HN 0.104 nan 8.230 nan 0.000 0.432 89 R N -0.220 120.298 120.500 0.029 0.000 2.092 89 R HA -0.221 4.061 4.340 -0.096 0.000 0.231 89 R C 2.399 178.715 176.300 0.027 0.000 1.119 89 R CA 1.809 57.925 56.100 0.027 0.000 0.970 89 R CB -0.307 30.004 30.300 0.018 0.000 0.864 89 R HN 0.462 nan 8.270 nan 0.000 0.440 90 K N 0.783 121.196 120.400 0.023 0.000 2.025 90 K HA -0.121 4.142 4.320 -0.096 0.000 0.207 90 K C 1.803 178.413 176.600 0.015 0.000 1.049 90 K CA 1.457 57.751 56.287 0.012 0.000 0.933 90 K CB 0.061 32.566 32.500 0.008 0.000 0.714 90 K HN 0.115 nan 8.250 nan 0.000 0.438 91 K N 0.635 121.065 120.400 0.050 0.000 2.057 91 K HA -0.115 4.148 4.320 -0.096 0.000 0.207 91 K C 2.196 178.901 176.600 0.175 0.000 1.049 91 K CA 1.443 57.797 56.287 0.112 0.000 0.931 91 K CB -0.168 32.430 32.500 0.163 0.000 0.714 91 K HN 0.173 nan 8.250 nan 0.000 0.440 92 L N 1.195 122.496 121.223 0.129 0.000 2.046 92 L HA -0.199 4.084 4.340 -0.096 0.000 0.208 92 L C 2.649 179.580 176.870 0.102 0.000 1.077 92 L CA 1.306 56.226 54.840 0.133 0.000 0.747 92 L CB -0.374 41.730 42.059 0.075 0.000 0.896 92 L HN 0.171 nan 8.230 nan 0.000 0.432 93 K N 0.768 121.194 120.400 0.044 0.000 2.009 93 K HA -0.277 3.986 4.320 -0.096 0.000 0.210 93 K C 2.211 178.789 176.600 -0.037 0.000 1.049 93 K CA 1.755 58.047 56.287 0.007 0.000 0.929 93 K CB -0.069 32.426 32.500 -0.008 0.000 0.714 93 K HN 0.064 nan 8.250 nan 0.000 0.440 94 K N -0.340 119.993 120.400 -0.113 0.000 2.127 94 K HA -0.224 4.039 4.320 -0.096 0.000 0.212 94 K C 1.019 177.364 176.600 -0.425 0.000 1.050 94 K CA 2.116 58.205 56.287 -0.330 0.000 0.929 94 K CB -0.161 32.004 32.500 -0.559 0.000 0.715 94 K HN 0.281 nan 8.250 nan 0.000 0.457 95 Y N -0.595 119.702 120.300 -0.004 0.000 2.555 95 Y HA 0.295 4.846 4.550 0.000 0.000 0.259 95 Y C 0.686 176.583 175.900 -0.005 0.000 1.179 95 Y CA -0.135 57.961 58.100 -0.006 0.000 1.230 95 Y CB 0.845 39.299 38.460 -0.009 0.000 1.146 95 Y HN 0.176 nan 8.280 nan 0.000 0.526 96 G N 1.954 110.809 108.800 0.090 0.000 2.352 96 G HA2 -0.308 3.595 3.960 -0.096 0.000 0.283 96 G HA3 -0.308 3.595 3.960 -0.096 0.000 0.283 96 G C 0.074 175.017 174.900 0.073 0.000 0.946 96 G CA 0.171 45.309 45.100 0.062 0.000 1.317 96 G HN 0.445 nan 8.290 nan 0.000 0.478 97 M N 1.289 120.937 119.600 0.080 0.000 3.252 97 M HA 0.269 4.692 4.480 -0.096 0.000 0.252 97 M C 0.536 176.859 176.300 0.039 0.000 1.162 97 M CA -0.056 55.279 55.300 0.057 0.000 1.063 97 M CB -0.249 32.387 32.600 0.060 0.000 1.238 97 M HN 0.748 nan 8.290 nan 0.000 0.564 98 N N 0.000 118.719 118.700 0.031 0.000 1.763 98 N HA 0.000 4.683 4.740 -0.096 0.000 0.220 98 N CA 0.000 53.063 53.050 0.022 0.000 0.885 98 N CB 0.000 38.501 38.487 0.022 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667