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 3ciq_1_J DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRFPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDR 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 0.000 176.347 176.300 0.078 0.000 1.140 0 M CA 0.000 55.425 55.300 0.208 0.000 0.988 0 M CB 0.000 32.678 32.600 0.130 0.000 1.302 1 I N -0.134 120.425 120.570 -0.018 0.000 2.722 1 I HA 0.623 4.793 4.170 0.000 0.000 0.295 1 I C -1.003 175.058 176.117 -0.093 0.000 1.161 1 I CA -0.467 60.712 61.300 -0.200 0.000 1.032 1 I CB 2.562 40.238 38.000 -0.540 0.000 1.244 1 I HN 0.043 nan 8.210 nan 0.000 0.421 2 Q N 5.463 125.264 119.800 0.002 0.000 2.503 2 Q HA 0.463 4.804 4.340 0.000 0.000 0.227 2 Q C -0.961 175.088 176.000 0.082 0.000 1.109 2 Q CA -0.093 55.781 55.803 0.118 0.000 0.922 2 Q CB 0.567 29.368 28.738 0.105 0.000 1.249 2 Q HN 0.672 nan 8.270 nan 0.000 0.530 3 R N 1.237 121.821 120.500 0.139 0.000 2.670 3 R HA 0.472 4.812 4.340 0.000 0.000 0.289 3 R C -0.826 175.574 176.300 0.167 0.000 0.965 3 R CA -0.541 55.650 56.100 0.151 0.000 0.899 3 R CB 1.748 32.166 30.300 0.197 0.000 1.173 3 R HN 0.494 nan 8.270 nan 0.000 0.456 4 T N 4.738 119.357 114.554 0.108 0.000 2.799 4 T HA 0.236 4.586 4.350 0.000 0.000 0.296 4 T C -1.960 172.754 174.700 0.023 0.000 0.947 4 T CA -1.330 60.808 62.100 0.065 0.000 1.141 4 T CB 0.532 69.440 68.868 0.066 0.000 0.891 4 T HN 0.379 nan 8.240 nan 0.000 0.533 5 P HA 0.135 nan 4.420 nan 0.000 0.266 5 P C -0.683 176.598 177.300 -0.031 0.000 1.193 5 P CA -0.099 62.950 63.100 -0.085 0.000 0.770 5 P CB 0.492 32.138 31.700 -0.091 0.000 0.836 6 K N 2.560 122.933 120.400 -0.046 0.000 2.159 6 K HA 0.515 4.835 4.320 0.000 0.000 0.266 6 K C -0.685 175.946 176.600 0.053 0.000 0.975 6 K CA -0.662 55.633 56.287 0.013 0.000 0.865 6 K CB 0.451 32.962 32.500 0.019 0.000 1.087 6 K HN 0.368 nan 8.250 nan 0.000 0.446 7 I N 4.071 124.692 120.570 0.085 0.000 2.436 7 I HA 0.212 4.382 4.170 0.000 0.000 0.289 7 I C -0.627 175.589 176.117 0.165 0.000 1.010 7 I CA -0.906 60.466 61.300 0.119 0.000 1.098 7 I CB 1.877 39.928 38.000 0.084 0.000 1.266 7 I HN 0.436 nan 8.210 nan 0.000 0.434 8 Q N 6.115 126.061 119.800 0.243 0.000 2.322 8 Q HA 0.540 4.881 4.340 0.000 0.000 0.265 8 Q C -0.944 175.219 176.000 0.270 0.000 0.985 8 Q CA -0.714 55.262 55.803 0.288 0.000 0.849 8 Q CB 2.830 31.789 28.738 0.370 0.000 1.274 8 Q HN 0.393 nan 8.270 nan 0.000 0.449 9 V N 4.683 124.758 119.914 0.268 0.000 2.378 9 V HA 0.568 4.688 4.120 0.000 0.000 0.288 9 V C -0.902 175.408 176.094 0.360 0.000 1.016 9 V CA -0.826 61.584 62.300 0.183 0.000 0.840 9 V CB 0.125 32.054 31.823 0.177 0.000 0.994 9 V HN 0.728 nan 8.190 nan 0.000 0.431 10 Y N 1.837 122.219 120.300 0.137 0.000 2.638 10 Y HA 0.808 5.358 4.550 0.000 0.000 0.335 10 Y C -0.110 175.839 175.900 0.082 0.000 1.155 10 Y CA -1.275 56.963 58.100 0.230 0.000 1.046 10 Y CB 1.263 39.829 38.460 0.178 0.000 1.303 10 Y HN 0.514 nan 8.280 nan 0.000 0.460 11 S N 0.917 116.864 115.700 0.411 0.000 2.554 11 S HA 0.355 4.825 4.470 0.000 0.000 0.278 11 S C 0.847 175.622 174.600 0.290 0.000 1.242 11 S CA -0.524 57.835 58.200 0.264 0.000 1.051 11 S CB 1.943 65.449 63.200 0.510 0.000 0.986 11 S HN 0.964 nan 8.310 nan 0.000 0.502 12 R N 1.515 122.117 120.500 0.171 0.000 2.096 12 R HA 0.036 4.376 4.340 0.000 0.000 0.240 12 R C -0.510 175.636 176.300 -0.255 0.000 1.139 12 R CA 1.532 57.603 56.100 -0.049 0.000 0.952 12 R CB -0.382 29.888 30.300 -0.050 0.000 0.854 12 R HN 0.703 nan 8.270 nan 0.000 0.436 13 F N 0.033 120.103 119.950 0.199 0.000 2.556 13 F HA 0.468 4.995 4.527 -0.000 0.000 0.327 13 F C -1.852 174.059 175.800 0.183 0.000 1.059 13 F CA -3.034 55.058 58.000 0.153 0.000 0.953 13 F CB 1.537 40.605 39.000 0.113 0.000 1.227 13 F HN -0.057 nan 8.300 nan 0.000 0.478 14 P HA 0.000 nan 4.420 nan 0.000 0.262 14 P C -0.858 176.598 177.300 0.260 0.000 1.182 14 P CA -0.018 63.237 63.100 0.258 0.000 0.761 14 P CB 0.279 32.087 31.700 0.180 0.000 0.795 15 A N 3.458 126.453 122.820 0.293 0.000 2.505 15 A HA 0.061 4.381 4.320 0.000 0.000 0.271 15 A C 0.466 178.148 177.584 0.163 0.000 1.112 15 A CA 0.192 52.415 52.037 0.309 0.000 0.781 15 A CB -0.660 18.585 19.000 0.408 0.000 1.059 15 A HN 0.600 nan 8.150 nan 0.000 0.508 16 E N 3.006 123.271 120.200 0.108 0.000 2.191 16 E HA 0.185 4.536 4.350 0.000 0.000 0.263 16 E C -0.753 175.864 176.600 0.027 0.000 0.881 16 E CA -0.852 55.579 56.400 0.052 0.000 0.757 16 E CB 0.625 30.338 29.700 0.023 0.000 1.147 16 E HN 0.712 nan 8.360 nan 0.000 0.414 17 N N 2.684 121.406 118.700 0.038 0.000 2.365 17 N HA 0.014 4.754 4.740 0.000 0.000 0.265 17 N C 0.845 176.359 175.510 0.007 0.000 1.288 17 N CA 1.600 54.672 53.050 0.036 0.000 0.869 17 N CB 1.005 39.516 38.487 0.040 0.000 1.071 17 N HN 0.908 nan 8.380 nan 0.000 0.480 18 G N 2.712 111.510 108.800 -0.003 0.000 2.579 18 G HA2 -0.292 3.668 3.960 0.000 0.000 0.222 18 G HA3 -0.292 3.668 3.960 0.000 0.000 0.222 18 G C 0.024 174.889 174.900 -0.058 0.000 1.201 18 G CA -0.101 44.987 45.100 -0.020 0.000 0.710 18 G HN 0.553 nan 8.290 nan 0.000 0.516 19 K N 1.676 122.036 120.400 -0.066 0.000 2.350 19 K HA 0.473 4.794 4.320 0.000 0.000 0.279 19 K C 0.605 177.117 176.600 -0.147 0.000 1.027 19 K CA 0.266 56.500 56.287 -0.089 0.000 0.969 19 K CB 1.380 33.837 32.500 -0.072 0.000 0.954 19 K HN 0.262 nan 8.250 nan 0.000 0.474 20 S N 2.175 117.788 115.700 -0.145 0.000 2.563 20 S HA -0.002 4.468 4.470 0.000 0.000 0.284 20 S C -0.054 174.443 174.600 -0.173 0.000 1.331 20 S CA 0.001 58.088 58.200 -0.188 0.000 1.047 20 S CB 0.152 63.276 63.200 -0.126 0.000 0.859 20 S HN 0.671 nan 8.310 nan 0.000 0.514 21 N N 1.069 119.615 118.700 -0.257 0.000 3.277 21 N HA 0.482 5.222 4.740 0.000 0.000 0.278 21 N C -2.101 173.413 175.510 0.006 0.000 1.544 21 N CA -0.517 52.512 53.050 -0.035 0.000 0.869 21 N CB 0.734 39.112 38.487 -0.181 0.000 1.584 21 N HN 0.487 nan 8.380 nan 0.000 0.564 22 F N 0.610 120.712 119.950 0.253 0.000 2.551 22 F HA 0.560 5.087 4.527 0.001 0.000 0.316 22 F C -0.179 175.746 175.800 0.209 0.000 1.089 22 F CA -0.750 57.411 58.000 0.269 0.000 0.915 22 F CB 1.639 40.722 39.000 0.138 0.000 1.186 22 F HN 0.220 nan 8.300 nan 0.000 0.456 23 L N 4.278 125.553 121.223 0.086 0.000 2.296 23 L HA 0.527 4.867 4.340 0.000 0.000 0.286 23 L C -0.904 175.837 176.870 -0.216 0.000 1.023 23 L CA -0.312 54.279 54.840 -0.414 0.000 0.812 23 L CB 0.654 42.021 42.059 -1.153 0.000 1.223 23 L HN 0.443 nan 8.230 nan 0.000 0.421 24 N N 3.584 122.083 118.700 -0.334 0.000 2.430 24 N HA 0.381 5.121 4.740 0.000 0.000 0.292 24 N C -1.339 173.991 175.510 -0.301 0.000 1.051 24 N CA -0.282 52.568 53.050 -0.333 0.000 0.917 24 N CB 1.868 39.909 38.487 -0.744 0.000 1.164 24 N HN 0.602 nan 8.380 nan 0.000 0.484 25 c N 3.916 122.481 118.600 -0.059 0.000 2.356 25 c HA 0.385 4.955 4.570 0.000 0.000 0.324 25 c C -0.824 173.376 174.090 0.184 0.000 1.167 25 c CA -0.819 55.533 56.329 0.040 0.000 1.420 25 c CB -1.281 41.257 42.510 0.046 0.000 2.036 25 c HN 0.707 nan 8.230 nan 0.000 0.435 26 Y N 5.700 126.049 120.300 0.082 0.000 2.341 26 Y HA 0.634 5.184 4.550 -0.000 0.000 0.340 26 Y C -0.392 175.599 175.900 0.151 0.000 0.997 26 Y CA -0.118 58.078 58.100 0.160 0.000 1.149 26 Y CB 0.977 39.556 38.460 0.198 0.000 1.171 26 Y HN 0.524 nan 8.280 nan 0.000 0.494 27 V N 6.040 125.868 119.914 -0.143 0.000 2.448 27 V HA 0.553 4.673 4.120 0.000 0.000 0.295 27 V C -0.671 175.262 176.094 -0.268 0.000 1.025 27 V CA -0.617 61.642 62.300 -0.067 0.000 0.859 27 V CB 1.421 33.305 31.823 0.101 0.000 0.988 27 V HN 0.824 nan 8.190 nan 0.000 0.431 28 S N 2.708 118.242 115.700 -0.276 0.000 2.548 28 S HA 1.017 5.487 4.470 0.000 0.000 0.286 28 S C -0.221 173.941 174.600 -0.730 0.000 1.098 28 S CA 0.009 57.902 58.200 -0.511 0.000 0.930 28 S CB 2.352 65.431 63.200 -0.201 0.000 1.070 28 S HN 1.468 nan 8.310 nan 0.000 0.480 29 G N 0.841 108.829 108.800 -1.353 0.000 2.393 29 G HA2 0.536 4.497 3.960 0.000 0.000 0.264 29 G HA3 0.536 4.497 3.960 0.000 0.000 0.264 29 G C -2.179 172.073 174.900 -1.080 0.000 1.221 29 G CA -0.767 43.737 45.100 -0.994 0.000 0.912 29 G HN 0.616 nan 8.290 nan 0.000 0.483 30 F N 0.863 120.768 119.950 -0.074 0.000 2.540 30 F HA 0.600 5.127 4.527 -0.000 0.000 0.317 30 F C 0.047 176.059 175.800 0.352 0.000 1.104 30 F CA -0.499 57.542 58.000 0.068 0.000 0.913 30 F CB 1.676 40.605 39.000 -0.119 0.000 1.170 30 F HN 0.533 nan 8.300 nan 0.000 0.450 31 H N 1.114 120.600 119.070 0.694 0.000 3.074 31 H HA -0.084 4.472 4.556 0.000 0.000 0.321 31 H C -2.459 173.011 175.328 0.235 0.000 0.981 31 H CA -0.208 56.056 56.048 0.360 0.000 1.019 31 H CB -0.900 29.012 29.762 0.250 0.000 1.593 31 H HN 0.370 nan 8.280 nan 0.000 0.355 32 P HA -0.007 nan 4.420 nan 0.000 0.243 32 P C 0.034 177.173 177.300 -0.269 0.000 1.668 32 P CA -0.165 62.587 63.100 -0.580 0.000 0.898 32 P CB -0.405 30.560 31.700 -1.226 0.000 1.637 33 S N -0.303 115.308 115.700 -0.147 0.000 2.780 33 S HA -0.057 4.413 4.470 0.000 0.000 0.339 33 S C 0.241 174.723 174.600 -0.197 0.000 1.183 33 S CA -0.027 58.048 58.200 -0.210 0.000 1.358 33 S CB -1.225 61.851 63.200 -0.207 0.000 1.167 33 S HN 0.130 nan 8.310 nan 0.000 0.556 34 D N 0.050 120.340 120.400 -0.182 0.000 2.737 34 D HA -0.196 4.444 4.640 0.000 0.000 0.233 34 D C 0.043 176.278 176.300 -0.108 0.000 1.155 34 D CA 0.818 54.735 54.000 -0.140 0.000 0.667 34 D CB -1.344 39.380 40.800 -0.127 0.000 1.060 34 D HN 0.861 nan 8.370 nan 0.000 0.427 35 I N 0.391 120.907 120.570 -0.089 0.000 2.815 35 I HA -0.062 4.108 4.170 0.000 0.000 0.291 35 I C 0.407 176.501 176.117 -0.038 0.000 1.209 35 I CA 0.609 61.908 61.300 -0.001 0.000 1.431 35 I CB 0.409 38.452 38.000 0.071 0.000 1.351 35 I HN -0.010 nan 8.210 nan 0.000 0.585 36 E N 6.110 126.287 120.200 -0.039 0.000 2.155 36 E HA 0.429 4.779 4.350 0.000 0.000 0.264 36 E C -1.320 175.184 176.600 -0.159 0.000 0.886 36 E CA -0.648 55.697 56.400 -0.092 0.000 0.752 36 E CB 2.145 31.802 29.700 -0.072 0.000 1.133 36 E HN 0.345 nan 8.360 nan 0.000 0.414 37 V N 3.675 123.384 119.914 -0.341 0.000 2.495 37 V HA 0.375 4.495 4.120 0.000 0.000 0.298 37 V C -0.431 175.350 176.094 -0.521 0.000 1.031 37 V CA -0.802 61.173 62.300 -0.540 0.000 0.871 37 V CB 1.803 33.000 31.823 -1.044 0.000 0.988 37 V HN 0.659 nan 8.190 nan 0.000 0.432 38 D N 3.742 123.959 120.400 -0.306 0.000 2.575 38 D HA 0.587 5.227 4.640 0.000 0.000 0.236 38 D C -0.837 175.380 176.300 -0.139 0.000 1.075 38 D CA -0.356 53.530 54.000 -0.190 0.000 0.860 38 D CB 3.004 43.739 40.800 -0.108 0.000 1.475 38 D HN 0.291 nan 8.370 nan 0.000 0.474 39 L N 1.585 122.756 121.223 -0.087 0.000 2.295 39 L HA 0.483 4.824 4.340 0.000 0.000 0.285 39 L C -0.363 176.496 176.870 -0.018 0.000 1.035 39 L CA -0.714 54.094 54.840 -0.052 0.000 0.806 39 L CB 1.186 43.211 42.059 -0.056 0.000 1.214 39 L HN 0.111 nan 8.230 nan 0.000 0.426 40 L N 3.654 124.877 121.223 0.001 0.000 2.329 40 L HA 0.490 4.830 4.340 0.000 0.000 0.279 40 L C -0.110 176.747 176.870 -0.022 0.000 1.014 40 L CA -0.626 54.209 54.840 -0.007 0.000 0.814 40 L CB 1.756 43.804 42.059 -0.018 0.000 1.257 40 L HN 0.477 nan 8.230 nan 0.000 0.424 41 K N 3.780 124.135 120.400 -0.076 0.000 2.299 41 K HA 0.228 4.548 4.320 0.000 0.000 0.268 41 K C -0.456 176.026 176.600 -0.197 0.000 1.075 41 K CA -0.346 55.797 56.287 -0.240 0.000 0.936 41 K CB 0.418 32.847 32.500 -0.118 0.000 1.228 41 K HN 0.615 nan 8.250 nan 0.000 0.454 42 N N 2.315 120.875 118.700 -0.233 0.000 2.735 42 N HA -0.218 4.522 4.740 0.000 0.000 0.248 42 N C 0.536 176.002 175.510 -0.072 0.000 1.083 42 N CA 1.201 54.173 53.050 -0.129 0.000 0.703 42 N CB -1.203 37.218 38.487 -0.110 0.000 1.005 42 N HN 1.067 nan 8.380 nan 0.000 0.550 43 G N -1.315 107.449 108.800 -0.060 0.000 2.176 43 G HA2 -0.296 3.664 3.960 0.000 0.000 0.253 43 G HA3 -0.296 3.664 3.960 0.000 0.000 0.253 43 G C -0.330 174.551 174.900 -0.032 0.000 0.979 43 G CA 0.488 45.568 45.100 -0.034 0.000 0.641 43 G HN 0.430 nan 8.290 nan 0.000 0.530 44 E N 0.172 120.348 120.200 -0.040 0.000 2.171 44 E HA 0.366 4.716 4.350 0.000 0.000 0.271 44 E C 0.441 177.027 176.600 -0.023 0.000 0.916 44 E CA -0.915 55.468 56.400 -0.029 0.000 0.774 44 E CB 1.447 31.131 29.700 -0.027 0.000 1.128 44 E HN 0.446 nan 8.360 nan 0.000 0.403 45 R N 3.580 124.069 120.500 -0.018 0.000 2.484 45 R HA 0.104 4.444 4.340 0.000 0.000 0.293 45 R C -0.103 176.194 176.300 -0.004 0.000 1.023 45 R CA -0.084 56.007 56.100 -0.016 0.000 1.037 45 R CB 0.075 30.364 30.300 -0.019 0.000 0.951 45 R HN 0.461 nan 8.270 nan 0.000 0.418 46 I N 5.021 125.593 120.570 0.003 0.000 2.441 46 I HA -0.034 4.136 4.170 0.000 0.000 0.287 46 I C 1.511 177.636 176.117 0.013 0.000 1.049 46 I CA -0.268 61.043 61.300 0.018 0.000 1.381 46 I CB 1.377 39.397 38.000 0.032 0.000 1.409 46 I HN 0.720 nan 8.210 nan 0.000 0.523 47 E N 5.237 125.447 120.200 0.016 0.000 1.998 47 E HA -0.131 4.219 4.350 0.000 0.000 0.196 47 E C 0.484 177.093 176.600 0.017 0.000 1.003 47 E CA 1.401 57.809 56.400 0.014 0.000 0.829 47 E CB -0.013 29.695 29.700 0.014 0.000 0.777 47 E HN 0.484 nan 8.360 nan 0.000 0.460 48 K N 2.047 122.456 120.400 0.015 0.000 2.307 48 K HA 0.139 4.460 4.320 0.000 0.000 0.240 48 K C -0.232 176.369 176.600 0.003 0.000 1.214 48 K CA -0.261 56.033 56.287 0.011 0.000 1.149 48 K CB 0.254 32.761 32.500 0.012 0.000 1.668 48 K HN -0.003 nan 8.250 nan 0.000 0.314 49 V N -1.260 118.661 119.914 0.011 0.000 2.644 49 V HA 0.414 4.534 4.120 0.000 0.000 0.295 49 V C 0.051 176.115 176.094 -0.050 0.000 1.053 49 V CA -0.796 61.505 62.300 0.002 0.000 0.987 49 V CB 1.554 33.423 31.823 0.076 0.000 1.006 49 V HN 0.379 nan 8.190 nan 0.000 0.472 50 E N 2.506 122.547 120.200 -0.265 0.000 2.320 50 E HA 0.571 4.921 4.350 0.000 0.000 0.264 50 E C -1.327 174.883 176.600 -0.650 0.000 0.923 50 E CA -0.726 55.375 56.400 -0.498 0.000 0.796 50 E CB 2.352 31.592 29.700 -0.767 0.000 1.262 50 E HN 1.047 nan 8.360 nan 0.000 0.428 51 H N -1.573 117.133 119.070 -0.606 0.000 2.961 51 H HA 0.374 4.930 4.556 0.000 0.000 0.371 51 H C -0.578 174.634 175.328 -0.193 0.000 1.190 51 H CA -0.879 54.808 56.048 -0.600 0.000 1.138 51 H CB 1.206 30.270 29.762 -1.162 0.000 1.816 51 H HN 0.530 nan 8.280 nan 0.000 0.551 52 S N 1.620 117.327 115.700 0.012 0.000 2.617 52 S HA 0.052 4.522 4.470 0.000 0.000 0.259 52 S C -0.008 174.601 174.600 0.016 0.000 1.301 52 S CA -0.596 57.623 58.200 0.032 0.000 0.984 52 S CB 0.499 63.756 63.200 0.094 0.000 0.954 52 S HN 0.626 nan 8.310 nan 0.000 0.572 53 D N 0.201 120.607 120.400 0.010 0.000 2.378 53 D HA 0.177 4.817 4.640 0.000 0.000 0.238 53 D C -0.131 176.185 176.300 0.026 0.000 1.180 53 D CA -0.121 53.900 54.000 0.036 0.000 0.895 53 D CB 0.276 41.087 40.800 0.018 0.000 1.192 53 D HN 0.501 nan 8.370 nan 0.000 0.438 54 L N 0.985 122.236 121.223 0.048 0.000 2.290 54 L HA 0.186 4.526 4.340 0.000 0.000 0.284 54 L C -0.320 176.558 176.870 0.013 0.000 1.078 54 L CA 0.104 54.961 54.840 0.028 0.000 0.815 54 L CB 0.829 42.929 42.059 0.068 0.000 1.162 54 L HN 0.097 nan 8.230 nan 0.000 0.435 55 S N 5.474 121.026 115.700 -0.247 0.000 2.541 55 S HA 0.750 5.220 4.470 0.000 0.000 0.283 55 S C -0.721 173.815 174.600 -0.106 0.000 1.196 55 S CA -0.371 57.605 58.200 -0.374 0.000 1.062 55 S CB 0.852 63.418 63.200 -1.057 0.000 1.009 55 S HN 0.527 nan 8.310 nan 0.000 0.502 56 F N -0.517 119.291 119.950 -0.238 0.000 2.662 56 F HA 0.839 5.366 4.527 0.000 0.000 0.312 56 F C -0.300 175.345 175.800 -0.258 0.000 1.113 56 F CA -1.063 56.805 58.000 -0.220 0.000 0.951 56 F CB 0.895 39.657 39.000 -0.396 0.000 1.344 56 F HN 0.532 nan 8.300 nan 0.000 0.462 57 S N 0.336 115.942 115.700 -0.157 0.000 2.759 57 S HA 0.471 4.941 4.470 0.000 0.000 0.310 57 S C 0.416 174.923 174.600 -0.154 0.000 1.123 57 S CA -0.876 57.196 58.200 -0.213 0.000 0.959 57 S CB 1.942 65.095 63.200 -0.078 0.000 1.172 57 S HN 0.823 nan 8.310 nan 0.000 0.539 58 K N 0.675 121.009 120.400 -0.111 0.000 2.144 58 K HA -0.191 4.130 4.320 0.000 0.000 0.209 58 K C 0.928 177.561 176.600 0.055 0.000 1.047 58 K CA 2.172 58.435 56.287 -0.041 0.000 0.927 58 K CB -0.565 31.936 32.500 0.003 0.000 0.716 58 K HN 0.813 nan 8.250 nan 0.000 0.454 59 D N -1.544 118.927 120.400 0.120 0.000 2.336 59 D HA -0.109 4.531 4.640 0.000 0.000 0.229 59 D C -0.269 176.268 176.300 0.394 0.000 1.061 59 D CA -0.124 54.026 54.000 0.250 0.000 0.875 59 D CB -0.525 40.414 40.800 0.232 0.000 0.904 59 D HN 0.336 nan 8.370 nan 0.000 0.525 60 W N 1.199 122.650 121.300 0.251 0.000 4.435 60 W HA -0.268 4.392 4.660 0.000 0.000 0.351 60 W C 0.126 176.751 176.519 0.176 0.000 1.319 60 W CA 0.527 58.014 57.345 0.236 0.000 0.791 60 W CB -2.370 27.221 29.460 0.218 0.000 2.419 60 W HN 0.157 nan 8.180 nan 0.000 1.406 61 S N 1.015 116.877 115.700 0.270 0.000 2.576 61 S HA 0.652 5.122 4.470 0.000 0.000 0.276 61 S C -0.445 174.228 174.600 0.122 0.000 1.339 61 S CA -0.017 58.147 58.200 -0.061 0.000 1.039 61 S CB 1.078 64.110 63.200 -0.280 0.000 0.902 61 S HN 0.600 nan 8.310 nan 0.000 0.516 62 F N -0.306 119.593 119.950 -0.085 0.000 2.626 62 F HA 0.836 5.363 4.527 -0.000 0.000 0.311 62 F C -1.122 174.696 175.800 0.030 0.000 1.088 62 F CA -1.698 56.314 58.000 0.021 0.000 0.949 62 F CB 0.913 39.970 39.000 0.095 0.000 1.322 62 F HN 0.750 nan 8.300 nan 0.000 0.461 63 Y N 1.589 121.936 120.300 0.079 0.000 2.615 63 Y HA 0.906 5.456 4.550 -0.000 0.000 0.341 63 Y C -2.158 173.750 175.900 0.013 0.000 1.089 63 Y CA -1.876 56.149 58.100 -0.126 0.000 1.049 63 Y CB 1.996 40.319 38.460 -0.228 0.000 1.296 63 Y HN 1.067 nan 8.280 nan 0.000 0.470 64 L N 2.575 123.770 121.223 -0.047 0.000 2.643 64 L HA 0.635 4.975 4.340 0.000 0.000 0.257 64 L C -2.560 174.323 176.870 0.023 0.000 0.922 64 L CA -0.526 54.331 54.840 0.028 0.000 0.909 64 L CB 2.217 44.374 42.059 0.164 0.000 1.424 64 L HN 0.920 nan 8.230 nan 0.000 0.422 65 L N 4.231 125.522 121.223 0.114 0.000 2.356 65 L HA 0.653 4.993 4.340 0.000 0.000 0.277 65 L C -1.704 175.275 176.870 0.181 0.000 0.996 65 L CA 0.006 54.974 54.840 0.214 0.000 0.822 65 L CB 1.483 43.710 42.059 0.280 0.000 1.256 65 L HN 0.595 nan 8.230 nan 0.000 0.413 66 Y N 5.139 125.547 120.300 0.181 0.000 2.360 66 Y HA 0.641 5.192 4.550 0.001 0.000 0.337 66 Y C -0.727 175.272 175.900 0.166 0.000 1.039 66 Y CA -0.078 58.096 58.100 0.123 0.000 1.109 66 Y CB 1.627 40.107 38.460 0.033 0.000 1.201 66 Y HN 0.600 nan 8.280 nan 0.000 0.458 67 Y N -0.672 119.720 120.300 0.153 0.000 2.581 67 Y HA 0.776 5.326 4.550 0.000 0.000 0.337 67 Y C -1.090 174.903 175.900 0.156 0.000 1.108 67 Y CA -1.226 56.941 58.100 0.113 0.000 1.033 67 Y CB 1.834 40.357 38.460 0.104 0.000 1.318 67 Y HN 0.504 nan 8.280 nan 0.000 0.459 68 T N 1.076 115.792 114.554 0.270 0.000 2.932 68 T HA 0.270 4.620 4.350 0.000 0.000 0.318 68 T C -1.736 172.963 174.700 -0.001 0.000 1.265 68 T CA -0.651 61.526 62.100 0.127 0.000 1.036 68 T CB 1.701 70.565 68.868 -0.007 0.000 1.209 68 T HN 0.884 nan 8.240 nan 0.000 0.484 69 E N 2.517 122.542 120.200 -0.292 0.000 2.338 69 E HA 0.549 4.899 4.350 0.000 0.000 0.272 69 E C -0.908 175.592 176.600 -0.166 0.000 1.029 69 E CA -0.414 55.567 56.400 -0.698 0.000 0.872 69 E CB 0.402 29.648 29.700 -0.758 0.000 1.015 69 E HN 0.446 nan 8.360 nan 0.000 0.417 70 F N 0.493 120.206 119.950 -0.396 0.000 2.693 70 F HA 0.465 4.992 4.527 -0.000 0.000 0.309 70 F C -1.449 174.242 175.800 -0.182 0.000 1.129 70 F CA -1.051 56.796 58.000 -0.256 0.000 0.948 70 F CB 1.149 39.927 39.000 -0.370 0.000 1.315 70 F HN 0.212 nan 8.300 nan 0.000 0.447 71 T N 1.575 115.903 114.554 -0.376 0.000 2.791 71 T HA 0.669 5.019 4.350 0.000 0.000 0.288 71 T C -3.033 171.525 174.700 -0.236 0.000 0.999 71 T CA -1.916 59.937 62.100 -0.412 0.000 0.952 71 T CB 1.305 70.084 68.868 -0.150 0.000 0.938 71 T HN 0.609 nan 8.240 nan 0.000 0.444 72 P HA 0.384 nan 4.420 nan 0.000 0.280 72 P C -0.261 177.151 177.300 0.187 0.000 1.244 72 P CA -0.098 63.109 63.100 0.179 0.000 0.784 72 P CB 1.072 32.953 31.700 0.301 0.000 0.913 73 T N -1.824 112.895 114.554 0.276 0.000 2.865 73 T HA 0.319 4.669 4.350 0.000 0.000 0.294 73 T C 0.967 175.770 174.700 0.172 0.000 1.119 73 T CA -0.720 61.484 62.100 0.173 0.000 1.007 73 T CB 1.516 70.465 68.868 0.134 0.000 1.225 73 T HN 0.274 nan 8.240 nan 0.000 0.515 74 E N 0.335 120.599 120.200 0.107 0.000 2.153 74 E HA -0.161 4.189 4.350 0.000 0.000 0.194 74 E C 1.958 178.605 176.600 0.079 0.000 0.988 74 E CA 1.343 57.792 56.400 0.082 0.000 0.811 74 E CB -0.056 29.675 29.700 0.051 0.000 0.746 74 E HN 0.741 nan 8.360 nan 0.000 0.466 75 K N 0.503 120.949 120.400 0.077 0.000 2.116 75 K HA -0.010 4.310 4.320 0.000 0.000 0.203 75 K C 0.394 177.025 176.600 0.052 0.000 1.052 75 K CA 0.738 57.058 56.287 0.055 0.000 0.952 75 K CB 0.100 32.625 32.500 0.042 0.000 0.729 75 K HN -0.128 nan 8.250 nan 0.000 0.446 76 D N 1.992 122.447 120.400 0.090 0.000 2.350 76 D HA 0.151 4.791 4.640 0.000 0.000 0.249 76 D C -0.436 175.885 176.300 0.034 0.000 1.119 76 D CA 0.213 54.225 54.000 0.020 0.000 0.886 76 D CB 1.154 42.002 40.800 0.080 0.000 1.195 76 D HN 0.145 nan 8.370 nan 0.000 0.437 77 E N 1.489 121.605 120.200 -0.141 0.000 2.187 77 E HA 0.300 4.650 4.350 0.000 0.000 0.268 77 E C -0.972 175.494 176.600 -0.224 0.000 0.896 77 E CA -0.648 55.735 56.400 -0.030 0.000 0.766 77 E CB 1.577 31.277 29.700 -0.000 0.000 1.142 77 E HN 0.348 nan 8.360 nan 0.000 0.408 78 Y N 0.086 120.513 120.300 0.211 0.000 2.485 78 Y HA 0.677 5.228 4.550 0.002 0.000 0.345 78 Y C 0.211 176.169 175.900 0.098 0.000 0.998 78 Y CA -0.678 57.472 58.100 0.084 0.000 1.059 78 Y CB 2.291 40.695 38.460 -0.094 0.000 1.234 78 Y HN 0.564 nan 8.280 nan 0.000 0.461 79 A N 0.683 123.597 122.820 0.158 0.000 2.609 79 A HA 0.673 4.993 4.320 0.000 0.000 0.291 79 A C -1.881 175.724 177.584 0.035 0.000 1.096 79 A CA -0.734 51.365 52.037 0.103 0.000 0.684 79 A CB 1.163 20.208 19.000 0.074 0.000 1.282 79 A HN 0.820 nan 8.150 nan 0.000 0.412 80 c N 0.918 119.534 118.600 0.027 0.000 2.345 80 c HA 0.817 5.387 4.570 0.000 0.000 0.323 80 c C 0.072 174.153 174.090 -0.015 0.000 1.276 80 c CA -0.444 55.877 56.329 -0.013 0.000 1.543 80 c CB 0.171 42.675 42.510 -0.009 0.000 2.211 80 c HN 0.872 nan 8.230 nan 0.000 0.493 81 R N 4.620 125.092 120.500 -0.047 0.000 2.445 81 R HA 0.788 5.128 4.340 0.000 0.000 0.308 81 R C -1.742 174.518 176.300 -0.067 0.000 0.961 81 R CA -0.361 55.715 56.100 -0.040 0.000 0.862 81 R CB 1.474 31.752 30.300 -0.037 0.000 1.144 81 R HN 0.626 nan 8.270 nan 0.000 0.447 82 V N 4.644 124.539 119.914 -0.032 0.000 2.531 82 V HA 0.353 4.474 4.120 0.000 0.000 0.301 82 V C -0.621 175.483 176.094 0.016 0.000 1.034 82 V CA -0.966 61.320 62.300 -0.024 0.000 0.865 82 V CB 1.914 33.738 31.823 0.003 0.000 0.995 82 V HN 0.779 nan 8.190 nan 0.000 0.424 83 N N 3.179 121.890 118.700 0.018 0.000 2.400 83 N HA 0.505 5.245 4.740 0.000 0.000 0.288 83 N C -1.173 174.410 175.510 0.123 0.000 1.024 83 N CA -0.326 52.753 53.050 0.047 0.000 0.894 83 N CB 1.586 40.074 38.487 0.002 0.000 1.173 83 N HN 0.812 nan 8.380 nan 0.000 0.487 84 H N 0.535 119.611 119.070 0.010 0.000 3.046 84 H HA 0.105 4.661 4.556 -0.000 0.000 0.361 84 H C 0.856 176.198 175.328 0.024 0.000 1.235 84 H CA -0.480 55.585 56.048 0.028 0.000 1.146 84 H CB 1.899 31.705 29.762 0.075 0.000 1.859 84 H HN 0.235 nan 8.280 nan 0.000 0.548 85 V N 0.811 120.538 119.914 -0.310 0.000 2.759 85 V HA -0.147 3.973 4.120 0.000 0.000 0.256 85 V C 1.977 178.079 176.094 0.013 0.000 1.080 85 V CA 2.070 64.281 62.300 -0.148 0.000 1.101 85 V CB -1.362 30.335 31.823 -0.210 0.000 0.698 85 V HN 0.812 nan 8.190 nan 0.000 0.477 86 T N -1.250 113.422 114.554 0.197 0.000 2.951 86 T HA 0.151 4.501 4.350 0.000 0.000 0.268 86 T C 0.720 175.512 174.700 0.153 0.000 1.073 86 T CA 0.460 62.697 62.100 0.230 0.000 1.134 86 T CB -0.538 68.540 68.868 0.351 0.000 0.884 86 T HN 0.444 nan 8.240 nan 0.000 0.479 87 L N 2.705 124.022 121.223 0.157 0.000 2.276 87 L HA 0.363 4.703 4.340 0.000 0.000 0.286 87 L C 1.692 178.598 176.870 0.061 0.000 1.061 87 L CA -0.567 54.333 54.840 0.100 0.000 0.807 87 L CB 1.593 43.715 42.059 0.104 0.000 1.177 87 L HN 0.251 nan 8.230 nan 0.000 0.429 88 S N 1.693 117.420 115.700 0.044 0.000 2.362 88 S HA -0.040 4.431 4.470 0.000 0.000 0.221 88 S C 0.713 175.326 174.600 0.023 0.000 1.032 88 S CA 0.174 58.391 58.200 0.027 0.000 0.973 88 S CB -0.006 63.208 63.200 0.023 0.000 0.849 88 S HN 0.622 nan 8.310 nan 0.000 0.465 89 Q N 2.428 122.244 119.800 0.026 0.000 2.274 89 Q HA 0.503 4.844 4.340 0.000 0.000 0.260 89 Q C -2.814 173.203 176.000 0.027 0.000 0.974 89 Q CA -2.615 53.200 55.803 0.021 0.000 0.876 89 Q CB 1.482 30.231 28.738 0.019 0.000 1.297 89 Q HN 0.226 nan 8.270 nan 0.000 0.446 90 P HA -0.042 nan 4.420 nan 0.000 0.263 90 P C -1.059 176.254 177.300 0.022 0.000 1.195 90 P CA 0.187 63.299 63.100 0.020 0.000 0.762 90 P CB 0.454 32.158 31.700 0.006 0.000 0.799 91 K N 4.231 124.648 120.400 0.028 0.000 2.285 91 K HA 0.319 4.639 4.320 0.000 0.000 0.286 91 K C -0.213 176.401 176.600 0.024 0.000 1.072 91 K CA -0.511 55.794 56.287 0.029 0.000 0.913 91 K CB 0.061 32.584 32.500 0.037 0.000 1.067 91 K HN 0.456 nan 8.250 nan 0.000 0.479 92 I N 4.539 125.124 120.570 0.025 0.000 2.354 92 I HA 0.204 4.374 4.170 0.000 0.000 0.292 92 I C -0.556 175.586 176.117 0.042 0.000 0.989 92 I CA -1.058 60.258 61.300 0.027 0.000 1.188 92 I CB 1.811 39.825 38.000 0.022 0.000 1.342 92 I HN 0.183 nan 8.210 nan 0.000 0.457 93 V N 6.597 126.544 119.914 0.054 0.000 2.384 93 V HA 0.294 4.414 4.120 0.000 0.000 0.287 93 V C 0.234 176.391 176.094 0.105 0.000 1.020 93 V CA -0.891 61.455 62.300 0.077 0.000 0.850 93 V CB 1.570 33.444 31.823 0.086 0.000 0.987 93 V HN 0.646 nan 8.190 nan 0.000 0.436 94 K N 3.010 123.478 120.400 0.114 0.000 2.258 94 K HA 0.120 4.440 4.320 0.000 0.000 0.264 94 K C -0.584 176.161 176.600 0.241 0.000 1.007 94 K CA -0.530 55.850 56.287 0.155 0.000 0.941 94 K CB 0.711 33.278 32.500 0.111 0.000 0.966 94 K HN 0.677 nan 8.250 nan 0.000 0.480 95 W N 4.427 125.773 121.300 0.077 0.000 2.238 95 W HA 0.041 4.700 4.660 -0.001 0.000 0.321 95 W C 0.763 177.340 176.519 0.096 0.000 1.293 95 W CA -0.426 56.974 57.345 0.091 0.000 1.204 95 W CB 0.693 30.217 29.460 0.106 0.000 1.167 95 W HN 0.748 nan 8.180 nan 0.000 0.553 96 D N 2.842 123.226 120.400 -0.027 0.000 2.178 96 D HA -0.147 4.493 4.640 0.000 0.000 0.201 96 D C 0.899 176.920 176.300 -0.465 0.000 0.980 96 D CA 1.360 55.255 54.000 -0.175 0.000 0.842 96 D CB 0.341 41.133 40.800 -0.014 0.000 0.948 96 D HN 0.219 nan 8.370 nan 0.000 0.472 97 R N 0.000 119.800 120.500 -1.167 0.000 2.786 97 R HA 0.000 4.340 4.340 0.000 0.000 0.208 97 R CA 0.000 55.450 56.100 -1.084 0.000 0.921 97 R CB 0.000 29.668 30.300 -1.053 0.000 0.687 97 R HN 0.000 nan 8.270 nan 0.000 0.535