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 3h9h_1_E 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 0.000 176.314 176.300 0.023 0.000 1.140 0 M CA 0.000 55.306 55.300 0.010 0.000 0.988 0 M CB 0.000 32.608 32.600 0.014 0.000 1.302 1 I N 1.891 122.463 120.570 0.004 0.000 2.821 1 I HA -0.064 4.106 4.170 0.000 0.000 0.294 1 I C -0.233 175.942 176.117 0.096 0.000 1.210 1 I CA 1.146 62.449 61.300 0.006 0.000 1.430 1 I CB 0.241 38.179 38.000 -0.103 0.000 1.356 1 I HN 0.477 nan 8.210 nan 0.000 0.563 2 Q N 7.179 127.052 119.800 0.122 0.000 2.274 2 Q HA 0.519 4.859 4.340 0.000 0.000 0.268 2 Q C -1.165 174.964 176.000 0.215 0.000 1.015 2 Q CA -0.833 55.097 55.803 0.211 0.000 0.775 2 Q CB 2.630 31.467 28.738 0.165 0.000 1.256 2 Q HN 0.555 nan 8.270 nan 0.000 0.442 3 R N 0.948 121.628 120.500 0.299 0.000 2.599 3 R HA 0.512 4.852 4.340 0.000 0.000 0.295 3 R C -0.732 175.684 176.300 0.193 0.000 0.963 3 R CA -0.695 55.535 56.100 0.215 0.000 0.883 3 R CB 1.954 32.368 30.300 0.190 0.000 1.171 3 R HN 0.433 nan 8.270 nan 0.000 0.450 4 T N 4.411 119.034 114.554 0.116 0.000 2.869 4 T HA 0.200 4.550 4.350 0.000 0.000 0.295 4 T C -2.100 172.604 174.700 0.006 0.000 0.987 4 T CA -1.280 60.844 62.100 0.041 0.000 1.109 4 T CB 0.815 69.718 68.868 0.058 0.000 0.932 4 T HN 0.341 nan 8.240 nan 0.000 0.518 5 P HA 0.167 nan 4.420 nan 0.000 0.271 5 P C -0.427 176.878 177.300 0.008 0.000 1.216 5 P CA -0.353 62.731 63.100 -0.028 0.000 0.771 5 P CB 0.675 32.194 31.700 -0.303 0.000 0.864 6 K N 2.998 123.433 120.400 0.058 0.000 2.237 6 K HA 0.452 4.772 4.320 0.000 0.000 0.270 6 K C 0.127 176.751 176.600 0.039 0.000 1.015 6 K CA -0.381 55.936 56.287 0.049 0.000 0.949 6 K CB 0.478 33.016 32.500 0.064 0.000 0.976 6 K HN 0.450 nan 8.250 nan 0.000 0.472 7 I N 2.241 122.846 120.570 0.059 0.000 2.466 7 I HA 0.191 4.361 4.170 0.000 0.000 0.289 7 I C -0.635 175.577 176.117 0.158 0.000 1.026 7 I CA -0.652 60.698 61.300 0.083 0.000 1.078 7 I CB 1.956 39.982 38.000 0.043 0.000 1.249 7 I HN 0.396 nan 8.210 nan 0.000 0.429 8 Q N 5.229 125.187 119.800 0.264 0.000 2.321 8 Q HA 0.623 4.963 4.340 0.000 0.000 0.270 8 Q C -1.377 174.903 176.000 0.467 0.000 1.032 8 Q CA -0.848 55.171 55.803 0.360 0.000 0.784 8 Q CB 3.513 32.482 28.738 0.385 0.000 1.264 8 Q HN 0.412 nan 8.270 nan 0.000 0.448 9 V N 3.728 123.891 119.914 0.416 0.000 2.417 9 V HA 0.626 4.746 4.120 0.000 0.000 0.291 9 V C -0.946 175.476 176.094 0.547 0.000 1.024 9 V CA -0.682 61.819 62.300 0.335 0.000 0.861 9 V CB 0.218 32.203 31.823 0.269 0.000 0.985 9 V HN 0.750 nan 8.190 nan 0.000 0.436 10 Y N 1.515 121.952 120.300 0.228 0.000 2.713 10 Y HA 0.747 5.297 4.550 -0.000 0.000 0.335 10 Y C -0.322 175.644 175.900 0.110 0.000 1.222 10 Y CA -1.268 57.028 58.100 0.326 0.000 1.061 10 Y CB 0.927 39.529 38.460 0.235 0.000 1.314 10 Y HN 0.563 nan 8.280 nan 0.000 0.453 11 S N 0.891 116.822 115.700 0.386 0.000 2.617 11 S HA 0.420 4.890 4.470 0.000 0.000 0.283 11 S C 0.836 175.590 174.600 0.256 0.000 1.189 11 S CA -0.464 57.867 58.200 0.219 0.000 1.036 11 S CB 2.081 65.520 63.200 0.399 0.000 1.014 11 S HN 1.031 nan 8.310 nan 0.000 0.522 12 R N 0.836 121.422 120.500 0.143 0.000 2.083 12 R HA -0.087 4.253 4.340 0.000 0.000 0.237 12 R C 0.181 176.367 176.300 -0.190 0.000 1.137 12 R CA 1.368 57.450 56.100 -0.031 0.000 0.951 12 R CB -0.168 30.076 30.300 -0.094 0.000 0.851 12 R HN 0.787 nan 8.270 nan 0.000 0.434 13 H N -0.693 118.483 119.070 0.176 0.000 2.670 13 H HA 0.317 4.873 4.556 0.000 0.000 0.361 13 H C -2.341 173.086 175.328 0.166 0.000 1.169 13 H CA -2.640 53.490 56.048 0.136 0.000 1.198 13 H CB 1.426 31.250 29.762 0.103 0.000 1.700 13 H HN 0.008 nan 8.280 nan 0.000 0.542 14 P HA -0.065 nan 4.420 nan 0.000 0.259 14 P C -0.557 176.870 177.300 0.212 0.000 1.163 14 P CA 0.262 63.484 63.100 0.205 0.000 0.760 14 P CB 0.072 31.857 31.700 0.142 0.000 0.762 15 A N 4.313 127.289 122.820 0.260 0.000 2.492 15 A HA 0.171 4.491 4.320 0.000 0.000 0.254 15 A C 0.224 177.892 177.584 0.140 0.000 1.091 15 A CA 0.127 52.321 52.037 0.262 0.000 0.768 15 A CB -0.209 19.085 19.000 0.489 0.000 1.028 15 A HN 0.541 nan 8.150 nan 0.000 0.498 16 E N 2.557 122.799 120.200 0.070 0.000 2.246 16 E HA 0.195 4.545 4.350 0.000 0.000 0.266 16 E C -1.105 175.497 176.600 0.003 0.000 0.880 16 E CA -1.094 55.327 56.400 0.036 0.000 0.762 16 E CB 1.306 31.016 29.700 0.017 0.000 1.180 16 E HN 0.663 nan 8.360 nan 0.000 0.416 17 N N 1.366 120.078 118.700 0.020 0.000 2.447 17 N HA 0.102 4.842 4.740 0.000 0.000 0.263 17 N C 0.951 176.451 175.510 -0.018 0.000 1.226 17 N CA 1.258 54.315 53.050 0.011 0.000 0.906 17 N CB 1.058 39.565 38.487 0.034 0.000 1.060 17 N HN 0.928 nan 8.380 nan 0.000 0.468 18 G N 1.398 110.171 108.800 -0.045 0.000 2.175 18 G HA2 -0.259 3.701 3.960 0.000 0.000 0.244 18 G HA3 -0.259 3.701 3.960 0.000 0.000 0.244 18 G C -0.115 174.743 174.900 -0.071 0.000 0.982 18 G CA -0.101 44.970 45.100 -0.048 0.000 0.641 18 G HN 0.532 nan 8.290 nan 0.000 0.527 19 K N 0.761 121.104 120.400 -0.096 0.000 2.221 19 K HA 0.590 4.910 4.320 0.000 0.000 0.258 19 K C 0.009 176.511 176.600 -0.163 0.000 0.944 19 K CA -0.439 55.785 56.287 -0.104 0.000 0.823 19 K CB 1.955 34.408 32.500 -0.079 0.000 1.113 19 K HN 0.091 nan 8.250 nan 0.000 0.431 20 S N 2.012 117.627 115.700 -0.142 0.000 2.562 20 S HA 0.129 4.599 4.470 0.000 0.000 0.281 20 S C -0.229 174.291 174.600 -0.134 0.000 1.333 20 S CA -0.085 58.016 58.200 -0.165 0.000 1.052 20 S CB 0.150 63.279 63.200 -0.118 0.000 0.884 20 S HN 0.638 nan 8.310 nan 0.000 0.506 21 N N 1.131 119.744 118.700 -0.146 0.000 3.364 21 N HA 0.496 5.236 4.740 0.000 0.000 0.294 21 N C -2.104 173.504 175.510 0.164 0.000 1.562 21 N CA -0.496 52.599 53.050 0.075 0.000 0.862 21 N CB 0.781 39.219 38.487 -0.082 0.000 1.691 21 N HN 0.475 nan 8.380 nan 0.000 0.572 22 F N 0.769 120.881 119.950 0.270 0.000 2.556 22 F HA 0.509 5.037 4.527 0.000 0.000 0.314 22 F C -0.170 175.635 175.800 0.009 0.000 1.106 22 F CA -0.733 57.376 58.000 0.181 0.000 0.911 22 F CB 1.628 40.670 39.000 0.071 0.000 1.190 22 F HN 0.227 nan 8.300 nan 0.000 0.448 23 L N 4.631 125.695 121.223 -0.265 0.000 2.275 23 L HA 0.549 4.889 4.340 0.000 0.000 0.288 23 L C -0.926 175.713 176.870 -0.385 0.000 1.046 23 L CA -0.109 54.250 54.840 -0.801 0.000 0.805 23 L CB 0.360 41.441 42.059 -1.630 0.000 1.193 23 L HN 0.449 nan 8.230 nan 0.000 0.426 24 N N 3.596 122.016 118.700 -0.466 0.000 2.361 24 N HA 0.442 5.182 4.740 0.000 0.000 0.302 24 N C -1.466 173.825 175.510 -0.366 0.000 1.074 24 N CA -0.350 52.450 53.050 -0.417 0.000 0.850 24 N CB 1.899 39.850 38.487 -0.893 0.000 1.228 24 N HN 0.649 nan 8.380 nan 0.000 0.491 25 c N 3.413 121.977 118.600 -0.059 0.000 2.356 25 c HA 0.410 4.980 4.570 0.000 0.000 0.324 25 c C -1.061 173.202 174.090 0.287 0.000 1.167 25 c CA -0.766 55.611 56.329 0.080 0.000 1.420 25 c CB -1.301 41.233 42.510 0.041 0.000 2.036 25 c HN 0.661 nan 8.230 nan 0.000 0.435 26 Y N 6.713 127.153 120.300 0.233 0.000 2.367 26 Y HA 0.573 5.123 4.550 -0.000 0.000 0.342 26 Y C -0.047 176.023 175.900 0.283 0.000 0.979 26 Y CA -0.552 57.742 58.100 0.324 0.000 1.161 26 Y CB 1.182 39.901 38.460 0.431 0.000 1.155 26 Y HN 0.664 nan 8.280 nan 0.000 0.503 27 V N 3.704 123.609 119.914 -0.016 0.000 2.459 27 V HA 0.936 5.056 4.120 0.000 0.000 0.295 27 V C -0.520 175.578 176.094 0.008 0.000 1.029 27 V CA -0.286 61.995 62.300 -0.030 0.000 0.874 27 V CB 0.888 32.672 31.823 -0.064 0.000 0.985 27 V HN 0.844 nan 8.190 nan 0.000 0.438 28 S N 1.848 117.589 115.700 0.069 0.000 2.638 28 S HA 0.854 5.324 4.470 0.000 0.000 0.274 28 S C 0.603 175.331 174.600 0.215 0.000 1.157 28 S CA 0.055 58.310 58.200 0.093 0.000 0.826 28 S CB 1.265 64.336 63.200 -0.214 0.000 1.139 28 S HN 2.643 nan 8.310 nan 0.000 0.474 29 G N 0.254 109.122 108.800 0.114 0.000 2.162 29 G HA2 -0.190 3.770 3.960 0.000 0.000 0.260 29 G HA3 -0.190 3.770 3.960 0.000 0.000 0.260 29 G C -0.199 174.785 174.900 0.141 0.000 0.976 29 G CA 0.581 45.741 45.100 0.100 0.000 0.655 29 G HN 1.680 nan 8.290 nan 0.000 0.533 30 F N -0.562 119.440 119.950 0.087 0.000 2.440 30 F HA 0.917 5.444 4.527 0.000 0.000 0.328 30 F C 0.104 176.083 175.800 0.299 0.000 1.070 30 F CA -1.862 56.165 58.000 0.046 0.000 1.011 30 F CB 1.343 40.189 39.000 -0.257 0.000 1.226 30 F HN 0.173 nan 8.300 nan 0.000 0.491 31 H N 1.042 120.376 119.070 0.440 0.000 3.123 31 H HA 0.298 4.854 4.556 -0.000 0.000 0.346 31 H C -2.986 172.647 175.328 0.507 0.000 1.138 31 H CA -1.395 54.932 56.048 0.465 0.000 1.273 31 H CB 3.017 32.908 29.762 0.215 0.000 1.926 31 H HN 0.466 nan 8.280 nan 0.000 0.524 32 P HA 0.016 nan 4.420 nan 0.000 0.282 32 P C 0.667 178.074 177.300 0.179 0.000 1.286 32 P CA -0.076 63.107 63.100 0.139 0.000 0.777 32 P CB 0.783 32.550 31.700 0.112 0.000 1.184 33 S N -2.768 112.810 115.700 -0.202 0.000 2.527 33 S HA -0.001 4.469 4.470 0.000 0.000 0.222 33 S C 0.451 175.047 174.600 -0.006 0.000 0.985 33 S CA 0.139 58.099 58.200 -0.399 0.000 0.921 33 S CB -0.829 61.637 63.200 -1.223 0.000 0.772 33 S HN 0.282 nan 8.310 nan 0.000 0.529 34 D N 1.752 122.142 120.400 -0.018 0.000 2.401 34 D HA 0.474 5.114 4.640 0.000 0.000 0.254 34 D C -0.584 175.717 176.300 0.001 0.000 1.192 34 D CA 0.441 54.421 54.000 -0.034 0.000 0.885 34 D CB 0.711 41.468 40.800 -0.071 0.000 1.147 34 D HN 0.417 nan 8.370 nan 0.000 0.478 35 I N 1.265 121.813 120.570 -0.036 0.000 2.775 35 I HA 0.185 4.355 4.170 0.000 0.000 0.295 35 I C -1.212 174.822 176.117 -0.137 0.000 1.287 35 I CA -0.671 60.569 61.300 -0.101 0.000 1.029 35 I CB 1.808 39.614 38.000 -0.323 0.000 1.282 35 I HN 0.124 nan 8.210 nan 0.000 0.426 36 E N 5.906 126.009 120.200 -0.162 0.000 2.171 36 E HA 0.618 4.968 4.350 0.000 0.000 0.271 36 E C -1.474 174.958 176.600 -0.280 0.000 0.916 36 E CA -0.733 55.562 56.400 -0.175 0.000 0.774 36 E CB 2.722 32.351 29.700 -0.119 0.000 1.128 36 E HN 0.247 nan 8.360 nan 0.000 0.403 37 V N 3.583 123.251 119.914 -0.411 0.000 2.524 37 V HA 0.287 4.407 4.120 0.000 0.000 0.297 37 V C -0.888 174.941 176.094 -0.442 0.000 1.035 37 V CA -0.865 61.075 62.300 -0.601 0.000 0.867 37 V CB 1.804 32.848 31.823 -1.299 0.000 1.004 37 V HN 0.684 nan 8.190 nan 0.000 0.426 38 D N 4.042 124.287 120.400 -0.258 0.000 2.342 38 D HA 0.602 5.242 4.640 0.000 0.000 0.243 38 D C -0.666 175.570 176.300 -0.107 0.000 1.019 38 D CA -0.352 53.563 54.000 -0.142 0.000 0.864 38 D CB 3.036 43.783 40.800 -0.088 0.000 1.315 38 D HN 0.293 nan 8.370 nan 0.000 0.468 39 L N 1.687 122.876 121.223 -0.057 0.000 2.309 39 L HA 0.469 4.809 4.340 0.000 0.000 0.282 39 L C -0.333 176.533 176.870 -0.006 0.000 1.036 39 L CA -0.701 54.118 54.840 -0.035 0.000 0.806 39 L CB 1.083 43.118 42.059 -0.040 0.000 1.220 39 L HN 0.115 nan 8.230 nan 0.000 0.429 40 L N 3.688 124.921 121.223 0.016 0.000 2.346 40 L HA 0.559 4.899 4.340 0.000 0.000 0.276 40 L C -0.354 176.518 176.870 0.003 0.000 1.006 40 L CA -0.671 54.174 54.840 0.008 0.000 0.817 40 L CB 1.912 43.967 42.059 -0.007 0.000 1.272 40 L HN 0.506 nan 8.230 nan 0.000 0.421 41 K N 3.149 123.505 120.400 -0.073 0.000 2.394 41 K HA 0.288 4.608 4.320 0.000 0.000 0.260 41 K C -0.376 176.093 176.600 -0.219 0.000 0.967 41 K CA -0.498 55.614 56.287 -0.292 0.000 0.855 41 K CB 0.759 33.148 32.500 -0.185 0.000 1.101 41 K HN 0.648 nan 8.250 nan 0.000 0.433 42 N N 3.254 121.799 118.700 -0.259 0.000 2.727 42 N HA -0.219 4.521 4.740 0.000 0.000 0.249 42 N C 0.527 175.991 175.510 -0.075 0.000 1.048 42 N CA 1.541 54.510 53.050 -0.136 0.000 0.714 42 N CB -1.236 37.182 38.487 -0.114 0.000 0.959 42 N HN 1.119 nan 8.380 nan 0.000 0.544 43 G N -1.193 107.571 108.800 -0.062 0.000 2.179 43 G HA2 -0.318 3.642 3.960 0.000 0.000 0.260 43 G HA3 -0.318 3.642 3.960 0.000 0.000 0.260 43 G C -0.199 174.682 174.900 -0.032 0.000 0.977 43 G CA 0.707 45.786 45.100 -0.035 0.000 0.641 43 G HN 0.571 nan 8.290 nan 0.000 0.533 44 E N -0.021 120.156 120.200 -0.039 0.000 2.195 44 E HA 0.470 4.820 4.350 0.000 0.000 0.271 44 E C 0.301 176.888 176.600 -0.022 0.000 0.923 44 E CA -1.019 55.364 56.400 -0.028 0.000 0.790 44 E CB 1.556 31.240 29.700 -0.027 0.000 1.155 44 E HN 0.297 nan 8.360 nan 0.000 0.402 45 R N 3.174 123.663 120.500 -0.017 0.000 2.484 45 R HA 0.068 4.408 4.340 0.000 0.000 0.293 45 R C -0.344 175.954 176.300 -0.004 0.000 1.023 45 R CA -0.002 56.090 56.100 -0.013 0.000 1.037 45 R CB 0.156 30.447 30.300 -0.015 0.000 0.951 45 R HN 0.497 nan 8.270 nan 0.000 0.418 46 I N 4.759 125.331 120.570 0.003 0.000 2.496 46 I HA -0.043 4.127 4.170 0.000 0.000 0.285 46 I C 1.312 177.433 176.117 0.007 0.000 1.080 46 I CA 0.169 61.477 61.300 0.013 0.000 1.404 46 I CB 1.394 39.408 38.000 0.024 0.000 1.403 46 I HN 0.765 nan 8.210 nan 0.000 0.539 47 E N 4.283 124.487 120.200 0.007 0.000 2.046 47 E HA -0.102 4.248 4.350 0.000 0.000 0.190 47 E C 0.922 177.523 176.600 0.001 0.000 0.982 47 E CA 0.804 57.207 56.400 0.004 0.000 0.800 47 E CB 0.192 29.894 29.700 0.004 0.000 0.756 47 E HN 0.374 nan 8.360 nan 0.000 0.449 48 K N 1.914 122.312 120.400 -0.003 0.000 2.187 48 K HA 0.165 4.485 4.320 0.000 0.000 0.242 48 K C -1.407 175.175 176.600 -0.030 0.000 1.179 48 K CA -0.071 56.208 56.287 -0.014 0.000 1.097 48 K CB 0.169 32.663 32.500 -0.010 0.000 1.634 48 K HN -0.123 nan 8.250 nan 0.000 0.335 49 V N 3.518 123.412 119.914 -0.033 0.000 2.448 49 V HA 0.288 4.408 4.120 0.000 0.000 0.295 49 V C -0.182 175.825 176.094 -0.145 0.000 1.025 49 V CA -0.826 61.437 62.300 -0.061 0.000 0.859 49 V CB 1.712 33.553 31.823 0.030 0.000 0.988 49 V HN 0.613 nan 8.190 nan 0.000 0.431 50 E N 2.715 122.661 120.200 -0.425 0.000 2.243 50 E HA 0.717 5.067 4.350 0.000 0.000 0.260 50 E C -1.246 174.917 176.600 -0.729 0.000 0.985 50 E CA -0.812 55.224 56.400 -0.606 0.000 0.858 50 E CB 2.063 31.314 29.700 -0.749 0.000 1.210 50 E HN 0.967 nan 8.360 nan 0.000 0.411 51 H N -2.502 116.226 119.070 -0.569 0.000 2.980 51 H HA 0.449 5.005 4.556 -0.000 0.000 0.367 51 H C -0.729 174.517 175.328 -0.137 0.000 1.206 51 H CA -1.093 54.630 56.048 -0.542 0.000 1.126 51 H CB 0.953 29.990 29.762 -1.208 0.000 1.838 51 H HN 0.434 nan 8.280 nan 0.000 0.552 52 S N 0.687 116.460 115.700 0.122 0.000 2.608 52 S HA 0.116 4.586 4.470 0.000 0.000 0.261 52 S C -0.315 174.351 174.600 0.110 0.000 1.314 52 S CA -0.777 57.506 58.200 0.138 0.000 0.992 52 S CB 0.423 63.740 63.200 0.195 0.000 0.935 52 S HN 0.685 nan 8.310 nan 0.000 0.564 53 D N 0.931 121.370 120.400 0.066 0.000 2.350 53 D HA 0.199 4.839 4.640 0.000 0.000 0.249 53 D C 0.066 176.386 176.300 0.034 0.000 1.119 53 D CA -0.386 53.644 54.000 0.050 0.000 0.886 53 D CB 0.675 41.486 40.800 0.019 0.000 1.195 53 D HN 0.469 nan 8.370 nan 0.000 0.437 54 L N 2.145 123.392 121.223 0.040 0.000 2.601 54 L HA 0.035 4.375 4.340 0.000 0.000 0.277 54 L C 0.201 177.047 176.870 -0.038 0.000 1.219 54 L CA 1.052 55.894 54.840 0.004 0.000 0.915 54 L CB 0.176 42.232 42.059 -0.006 0.000 1.160 54 L HN 0.285 nan 8.230 nan 0.000 0.494 55 S N 3.667 119.239 115.700 -0.215 0.000 2.720 55 S HA 0.900 5.370 4.470 0.000 0.000 0.287 55 S C -1.120 173.259 174.600 -0.368 0.000 1.168 55 S CA -0.410 57.560 58.200 -0.382 0.000 0.832 55 S CB 0.926 63.780 63.200 -0.576 0.000 1.166 55 S HN 0.548 nan 8.310 nan 0.000 0.493 56 F N -0.901 118.897 119.950 -0.253 0.000 2.711 56 F HA 0.819 5.346 4.527 -0.000 0.000 0.313 56 F C -0.267 175.590 175.800 0.094 0.000 1.141 56 F CA -0.961 56.961 58.000 -0.131 0.000 0.941 56 F CB 0.809 39.645 39.000 -0.273 0.000 1.349 56 F HN 0.384 nan 8.300 nan 0.000 0.464 57 S N 0.357 116.261 115.700 0.341 0.000 2.713 57 S HA 0.277 4.747 4.470 0.000 0.000 0.277 57 S C 1.047 175.648 174.600 0.003 0.000 1.168 57 S CA -0.693 57.609 58.200 0.170 0.000 0.994 57 S CB 1.413 64.681 63.200 0.113 0.000 1.054 57 S HN 0.815 nan 8.310 nan 0.000 0.555 58 K N 1.047 121.379 120.400 -0.113 0.000 2.113 58 K HA -0.195 4.125 4.320 0.000 0.000 0.208 58 K C 0.860 177.191 176.600 -0.449 0.000 1.047 58 K CA 1.960 58.084 56.287 -0.273 0.000 0.928 58 K CB -0.362 32.035 32.500 -0.172 0.000 0.716 58 K HN 0.696 nan 8.250 nan 0.000 0.446 59 D N -1.797 118.443 120.400 -0.266 0.000 2.336 59 D HA -0.132 4.508 4.640 0.000 0.000 0.229 59 D C -0.127 176.083 176.300 -0.150 0.000 1.061 59 D CA 0.193 54.058 54.000 -0.224 0.000 0.875 59 D CB -0.555 40.206 40.800 -0.066 0.000 0.904 59 D HN 0.526 nan 8.370 nan 0.000 0.525 60 W N -0.116 121.127 121.300 -0.095 0.000 1.440 60 W HA -0.280 4.380 4.660 -0.000 0.000 0.242 60 W C 0.410 176.669 176.519 -0.433 0.000 0.991 60 W CA 0.443 57.587 57.345 -0.334 0.000 0.407 60 W CB -2.380 26.839 29.460 -0.401 0.000 1.999 60 W HN 0.204 nan 8.180 nan 0.000 1.219 61 S N 0.942 116.602 115.700 -0.067 0.000 2.565 61 S HA 0.597 5.067 4.470 0.000 0.000 0.276 61 S C -0.181 174.272 174.600 -0.246 0.000 1.326 61 S CA -0.580 57.549 58.200 -0.119 0.000 1.045 61 S CB 0.795 63.996 63.200 0.001 0.000 0.918 61 S HN 0.064 nan 8.310 nan 0.000 0.505 62 F N 1.937 121.692 119.950 -0.324 0.000 2.370 62 F HA 0.555 5.082 4.527 0.000 0.000 0.324 62 F C 0.257 175.722 175.800 -0.557 0.000 1.116 62 F CA -0.624 57.057 58.000 -0.532 0.000 1.123 62 F CB 0.766 39.196 39.000 -0.950 0.000 1.238 62 F HN 0.757 nan 8.300 nan 0.000 0.536 63 Y N -0.392 119.903 120.300 -0.009 0.000 2.534 63 Y HA 0.845 5.395 4.550 -0.000 0.000 0.345 63 Y C -2.003 174.052 175.900 0.258 0.000 1.031 63 Y CA -1.815 56.338 58.100 0.089 0.000 1.022 63 Y CB 1.199 39.698 38.460 0.065 0.000 1.292 63 Y HN 0.466 nan 8.280 nan 0.000 0.459 64 L N 3.542 125.056 121.223 0.486 0.000 2.466 64 L HA 0.532 4.872 4.340 0.000 0.000 0.258 64 L C -1.696 175.503 176.870 0.548 0.000 0.973 64 L CA -1.081 54.026 54.840 0.445 0.000 0.826 64 L CB 2.636 44.953 42.059 0.431 0.000 1.372 64 L HN 0.746 nan 8.230 nan 0.000 0.409 65 L N 1.935 123.456 121.223 0.497 0.000 2.313 65 L HA 0.557 4.897 4.340 0.000 0.000 0.283 65 L C -1.361 175.740 176.870 0.385 0.000 1.013 65 L CA 0.049 55.203 54.840 0.524 0.000 0.816 65 L CB 1.012 43.321 42.059 0.416 0.000 1.236 65 L HN 0.265 nan 8.230 nan 0.000 0.419 66 Y N 5.203 125.674 120.300 0.285 0.000 2.361 66 Y HA 0.637 5.187 4.550 0.000 0.000 0.332 66 Y C -0.598 175.414 175.900 0.187 0.000 1.101 66 Y CA -0.109 58.098 58.100 0.178 0.000 1.137 66 Y CB 1.504 40.004 38.460 0.065 0.000 1.207 66 Y HN 0.596 nan 8.280 nan 0.000 0.463 67 Y N -1.130 119.256 120.300 0.143 0.000 2.624 67 Y HA 0.765 5.315 4.550 0.000 0.000 0.334 67 Y C -0.983 174.991 175.900 0.123 0.000 1.155 67 Y CA -1.271 56.883 58.100 0.090 0.000 1.046 67 Y CB 1.764 40.278 38.460 0.091 0.000 1.316 67 Y HN 0.539 nan 8.280 nan 0.000 0.457 68 T N 0.661 115.360 114.554 0.242 0.000 2.885 68 T HA 0.307 4.657 4.350 0.000 0.000 0.322 68 T C -1.693 172.965 174.700 -0.071 0.000 1.387 68 T CA -0.784 61.369 62.100 0.087 0.000 1.041 68 T CB 1.495 70.337 68.868 -0.043 0.000 1.287 68 T HN 0.788 nan 8.240 nan 0.000 0.491 69 E N 2.223 122.232 120.200 -0.319 0.000 2.360 69 E HA 0.494 4.844 4.350 0.000 0.000 0.269 69 E C -0.687 175.812 176.600 -0.168 0.000 1.022 69 E CA -0.163 55.853 56.400 -0.640 0.000 0.887 69 E CB 0.554 29.929 29.700 -0.541 0.000 0.990 69 E HN 0.430 nan 8.360 nan 0.000 0.426 70 F N -1.282 118.419 119.950 -0.414 0.000 2.686 70 F HA 0.491 5.018 4.527 -0.000 0.000 0.311 70 F C -1.181 174.478 175.800 -0.235 0.000 1.128 70 F CA -1.383 56.439 58.000 -0.297 0.000 0.946 70 F CB 1.243 39.989 39.000 -0.425 0.000 1.336 70 F HN 0.060 nan 8.300 nan 0.000 0.457 71 T N 4.056 118.393 114.554 -0.362 0.000 2.864 71 T HA 0.490 4.840 4.350 0.000 0.000 0.310 71 T C -2.838 171.597 174.700 -0.441 0.000 1.040 71 T CA -1.111 60.725 62.100 -0.439 0.000 0.977 71 T CB 1.307 70.065 68.868 -0.183 0.000 0.976 71 T HN 0.441 nan 8.240 nan 0.000 0.459 72 P HA 0.319 nan 4.420 nan 0.000 0.271 72 P C -0.179 177.130 177.300 0.015 0.000 1.218 72 P CA -0.234 62.726 63.100 -0.232 0.000 0.780 72 P CB 0.718 32.323 31.700 -0.158 0.000 0.901 73 T N -2.793 111.863 114.554 0.171 0.000 2.888 73 T HA 0.276 4.626 4.350 0.000 0.000 0.288 73 T C 1.015 175.807 174.700 0.154 0.000 1.063 73 T CA -0.647 61.530 62.100 0.128 0.000 1.010 73 T CB 1.632 70.569 68.868 0.116 0.000 1.214 73 T HN 0.393 nan 8.240 nan 0.000 0.533 74 E N -0.001 120.258 120.200 0.100 0.000 2.077 74 E HA -0.132 4.218 4.350 0.000 0.000 0.193 74 E C 1.286 177.943 176.600 0.095 0.000 0.989 74 E CA 0.951 57.401 56.400 0.085 0.000 0.800 74 E CB 0.111 29.842 29.700 0.052 0.000 0.746 74 E HN 0.395 nan 8.360 nan 0.000 0.452 75 K N 0.587 121.043 120.400 0.093 0.000 2.334 75 K HA 0.101 4.421 4.320 0.000 0.000 0.195 75 K C -0.144 176.507 176.600 0.085 0.000 1.045 75 K CA 0.161 56.492 56.287 0.073 0.000 1.004 75 K CB 0.127 32.654 32.500 0.046 0.000 0.837 75 K HN 0.073 nan 8.250 nan 0.000 0.510 76 D N 2.497 122.973 120.400 0.127 0.000 2.390 76 D HA 0.057 4.697 4.640 0.000 0.000 0.249 76 D C -0.234 176.128 176.300 0.105 0.000 1.144 76 D CA 0.389 54.431 54.000 0.071 0.000 0.880 76 D CB 0.867 41.721 40.800 0.091 0.000 1.182 76 D HN 0.033 nan 8.370 nan 0.000 0.451 77 E N 1.170 121.332 120.200 -0.063 0.000 2.204 77 E HA 0.368 4.718 4.350 0.000 0.000 0.276 77 E C -0.848 175.637 176.600 -0.192 0.000 0.974 77 E CA -0.601 55.818 56.400 0.032 0.000 0.815 77 E CB 1.212 30.931 29.700 0.031 0.000 1.119 77 E HN 0.328 nan 8.360 nan 0.000 0.393 78 Y N 0.437 120.897 120.300 0.268 0.000 2.536 78 Y HA 0.737 5.287 4.550 0.000 0.000 0.347 78 Y C 0.027 176.026 175.900 0.164 0.000 1.000 78 Y CA -0.781 57.412 58.100 0.155 0.000 1.051 78 Y CB 2.228 40.706 38.460 0.029 0.000 1.259 78 Y HN 0.583 nan 8.280 nan 0.000 0.468 79 A N 0.336 123.283 122.820 0.211 0.000 2.602 79 A HA 0.711 5.031 4.320 0.000 0.000 0.290 79 A C -1.879 175.747 177.584 0.070 0.000 1.114 79 A CA -0.748 51.375 52.037 0.143 0.000 0.683 79 A CB 1.191 20.245 19.000 0.089 0.000 1.281 79 A HN 0.843 nan 8.150 nan 0.000 0.416 80 c N 0.508 119.136 118.600 0.048 0.000 2.408 80 c HA 0.852 5.422 4.570 0.000 0.000 0.321 80 c C -0.122 173.951 174.090 -0.028 0.000 1.245 80 c CA -0.470 55.854 56.329 -0.009 0.000 1.523 80 c CB 0.628 43.135 42.510 -0.006 0.000 2.178 80 c HN 0.907 nan 8.230 nan 0.000 0.488 81 R N 4.566 125.025 120.500 -0.068 0.000 2.393 81 R HA 0.774 5.114 4.340 0.000 0.000 0.315 81 R C -1.812 174.415 176.300 -0.123 0.000 0.952 81 R CA -0.333 55.723 56.100 -0.073 0.000 0.842 81 R CB 1.419 31.684 30.300 -0.059 0.000 1.163 81 R HN 0.648 nan 8.270 nan 0.000 0.450 82 V N 4.441 124.288 119.914 -0.112 0.000 2.531 82 V HA 0.383 4.503 4.120 0.000 0.000 0.301 82 V C -0.710 175.321 176.094 -0.105 0.000 1.034 82 V CA -0.953 61.257 62.300 -0.151 0.000 0.865 82 V CB 1.727 33.451 31.823 -0.164 0.000 0.995 82 V HN 0.732 nan 8.190 nan 0.000 0.424 83 N N 2.530 121.165 118.700 -0.108 0.000 2.269 83 N HA 0.556 5.296 4.740 0.000 0.000 0.304 83 N C -1.270 174.231 175.510 -0.016 0.000 1.072 83 N CA -0.428 52.589 53.050 -0.054 0.000 0.802 83 N CB 1.748 40.201 38.487 -0.057 0.000 1.348 83 N HN 0.897 nan 8.380 nan 0.000 0.484 84 H N 1.563 120.571 119.070 -0.105 0.000 3.037 84 H HA 0.183 4.739 4.556 0.000 0.000 0.355 84 H C 0.040 175.347 175.328 -0.036 0.000 1.263 84 H CA -0.507 55.486 56.048 -0.092 0.000 1.129 84 H CB 1.646 31.338 29.762 -0.117 0.000 1.861 84 H HN 0.273 nan 8.280 nan 0.000 0.546 85 V N 2.773 122.383 119.914 -0.508 0.000 2.546 85 V HA -0.223 3.897 4.120 0.000 0.000 0.254 85 V C 2.010 178.084 176.094 -0.035 0.000 1.076 85 V CA 3.049 65.210 62.300 -0.233 0.000 1.087 85 V CB -0.665 31.010 31.823 -0.248 0.000 0.674 85 V HN 0.892 nan 8.190 nan 0.000 0.470 86 T N -2.231 112.411 114.554 0.148 0.000 3.118 86 T HA 0.173 4.524 4.350 0.000 0.000 0.260 86 T C 0.529 175.300 174.700 0.118 0.000 1.139 86 T CA 0.216 62.431 62.100 0.191 0.000 1.085 86 T CB -0.316 68.736 68.868 0.306 0.000 0.934 86 T HN 0.360 nan 8.240 nan 0.000 0.518 87 L N 2.226 123.506 121.223 0.095 0.000 2.313 87 L HA 0.395 4.735 4.340 0.000 0.000 0.283 87 L C 1.406 178.291 176.870 0.026 0.000 1.013 87 L CA -0.741 54.132 54.840 0.054 0.000 0.816 87 L CB 1.913 44.000 42.059 0.047 0.000 1.236 87 L HN 0.159 nan 8.230 nan 0.000 0.419 88 S N 1.521 117.233 115.700 0.019 0.000 2.428 88 S HA -0.066 4.404 4.470 0.000 0.000 0.230 88 S C 0.436 175.037 174.600 0.002 0.000 1.014 88 S CA 0.221 58.426 58.200 0.009 0.000 0.957 88 S CB -0.157 63.049 63.200 0.010 0.000 0.784 88 S HN 0.743 nan 8.310 nan 0.000 0.499 89 Q N -0.301 119.500 119.800 0.002 0.000 2.462 89 Q HA 0.593 4.933 4.340 0.000 0.000 0.285 89 Q C -3.515 172.480 176.000 -0.008 0.000 1.035 89 Q CA -2.705 53.095 55.803 -0.005 0.000 0.799 89 Q CB 0.646 29.381 28.738 -0.004 0.000 1.452 89 Q HN -0.098 nan 8.270 nan 0.000 0.404 90 P HA -0.026 nan 4.420 nan 0.000 0.262 90 P C -1.106 176.182 177.300 -0.019 0.000 1.182 90 P CA 0.154 63.239 63.100 -0.025 0.000 0.761 90 P CB 0.367 32.048 31.700 -0.032 0.000 0.795 91 K N 4.110 124.497 120.400 -0.022 0.000 2.227 91 K HA 0.371 4.691 4.320 0.000 0.000 0.280 91 K C -0.599 175.992 176.600 -0.016 0.000 1.041 91 K CA -0.129 56.150 56.287 -0.014 0.000 0.905 91 K CB 0.153 32.646 32.500 -0.012 0.000 1.068 91 K HN 0.354 nan 8.250 nan 0.000 0.470 92 I N 5.264 125.833 120.570 -0.003 0.000 2.339 92 I HA 0.250 4.420 4.170 0.000 0.000 0.290 92 I C -0.777 175.355 176.117 0.026 0.000 0.994 92 I CA -1.249 60.054 61.300 0.006 0.000 1.191 92 I CB 1.710 39.715 38.000 0.008 0.000 1.343 92 I HN 0.282 nan 8.210 nan 0.000 0.458 93 V N 6.969 126.908 119.914 0.040 0.000 2.417 93 V HA 0.287 4.407 4.120 0.000 0.000 0.291 93 V C 0.226 176.382 176.094 0.103 0.000 1.024 93 V CA -0.918 61.424 62.300 0.069 0.000 0.861 93 V CB 1.666 33.537 31.823 0.080 0.000 0.985 93 V HN 0.649 nan 8.190 nan 0.000 0.436 94 K N 3.214 123.679 120.400 0.109 0.000 2.270 94 K HA 0.164 4.484 4.320 0.000 0.000 0.276 94 K C -0.538 176.198 176.600 0.226 0.000 1.023 94 K CA -0.437 55.941 56.287 0.151 0.000 0.955 94 K CB 1.071 33.632 32.500 0.103 0.000 0.975 94 K HN 0.677 nan 8.250 nan 0.000 0.471 95 W N 4.397 125.758 121.300 0.101 0.000 2.368 95 W HA 0.022 4.682 4.660 -0.000 0.000 0.316 95 W C -0.440 176.155 176.519 0.127 0.000 1.375 95 W CA -0.055 57.362 57.345 0.121 0.000 1.261 95 W CB 0.285 29.830 29.460 0.141 0.000 1.298 95 W HN 0.433 nan 8.180 nan 0.000 0.539 96 D N 5.816 126.001 120.400 -0.358 0.000 2.408 96 D HA 0.158 4.798 4.640 0.000 0.000 0.243 96 D C 1.294 177.169 176.300 -0.709 0.000 1.075 96 D CA -0.572 53.153 54.000 -0.458 0.000 0.832 96 D CB 1.318 42.022 40.800 -0.161 0.000 1.162 96 D HN 0.673 nan 8.370 nan 0.000 0.515 97 R N 2.297 122.287 120.500 -0.851 0.000 2.237 97 R HA -0.050 4.290 4.340 0.000 0.000 0.219 97 R C 0.277 176.489 176.300 -0.147 0.000 1.080 97 R CA 0.728 56.478 56.100 -0.584 0.000 0.995 97 R CB 0.055 30.048 30.300 -0.512 0.000 0.875 97 R HN 0.121 nan 8.270 nan 0.000 0.462 98 D N 0.312 120.632 120.400 -0.134 0.000 2.587 98 D HA 0.260 4.900 4.640 0.000 0.000 0.233 98 D C -0.372 175.920 176.300 -0.014 0.000 1.213 98 D CA 0.012 53.988 54.000 -0.040 0.000 0.827 98 D CB 0.229 41.007 40.800 -0.037 0.000 1.006 98 D HN 0.202 nan 8.370 nan 0.000 0.490 99 M N 0.000 119.605 119.600 0.009 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.329 55.300 0.048 0.000 0.988 99 M CB 0.000 32.622 32.600 0.037 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411