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 2x70_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 0.000 176.313 176.300 0.021 0.000 1.140 0 M CA 0.000 55.306 55.300 0.011 0.000 0.988 0 M CB 0.000 32.613 32.600 0.022 0.000 1.302 1 I N 3.414 123.985 120.570 0.002 0.000 2.775 1 I HA -0.002 4.168 4.170 -0.001 0.000 0.290 1 I C -0.315 175.854 176.117 0.086 0.000 1.203 1 I CA 0.872 62.172 61.300 -0.001 0.000 1.433 1 I CB 0.501 38.435 38.000 -0.111 0.000 1.354 1 I HN 0.599 nan 8.210 nan 0.000 0.579 2 Q N 6.857 126.722 119.800 0.109 0.000 2.271 2 Q HA 0.503 4.842 4.340 -0.001 0.000 0.268 2 Q C -1.246 174.869 176.000 0.192 0.000 1.021 2 Q CA -0.832 55.088 55.803 0.196 0.000 0.802 2 Q CB 2.800 31.633 28.738 0.158 0.000 1.282 2 Q HN 0.560 nan 8.270 nan 0.000 0.431 3 R N 1.034 121.695 120.500 0.268 0.000 2.621 3 R HA 0.496 4.836 4.340 -0.001 0.000 0.292 3 R C -0.800 175.614 176.300 0.190 0.000 0.969 3 R CA -0.722 55.496 56.100 0.197 0.000 0.887 3 R CB 2.071 32.474 30.300 0.171 0.000 1.180 3 R HN 0.421 nan 8.270 nan 0.000 0.450 4 T N 5.007 119.638 114.554 0.128 0.000 2.851 4 T HA 0.179 4.528 4.350 -0.001 0.000 0.298 4 T C -2.079 172.646 174.700 0.043 0.000 0.977 4 T CA -1.169 60.979 62.100 0.081 0.000 1.126 4 T CB 0.750 69.664 68.868 0.077 0.000 0.916 4 T HN 0.323 nan 8.240 nan 0.000 0.529 5 P HA 0.120 nan 4.420 nan 0.000 0.268 5 P C -0.485 176.824 177.300 0.015 0.000 1.204 5 P CA -0.241 62.852 63.100 -0.013 0.000 0.768 5 P CB 0.620 32.168 31.700 -0.253 0.000 0.842 6 K N 3.287 123.718 120.400 0.051 0.000 2.174 6 K HA 0.503 4.823 4.320 -0.001 0.000 0.275 6 K C 0.110 176.726 176.600 0.026 0.000 1.015 6 K CA -0.537 55.775 56.287 0.041 0.000 0.933 6 K CB 0.746 33.279 32.500 0.055 0.000 1.025 6 K HN 0.438 nan 8.250 nan 0.000 0.463 7 I N 2.436 123.035 120.570 0.049 0.000 2.436 7 I HA 0.195 4.365 4.170 -0.001 0.000 0.289 7 I C -0.534 175.670 176.117 0.145 0.000 1.010 7 I CA -0.709 60.635 61.300 0.073 0.000 1.098 7 I CB 1.818 39.844 38.000 0.043 0.000 1.266 7 I HN 0.403 nan 8.210 nan 0.000 0.434 8 Q N 5.245 125.193 119.800 0.247 0.000 2.340 8 Q HA 0.666 5.006 4.340 -0.001 0.000 0.268 8 Q C -1.358 174.931 176.000 0.483 0.000 1.031 8 Q CA -0.887 55.118 55.803 0.337 0.000 0.804 8 Q CB 3.565 32.493 28.738 0.316 0.000 1.286 8 Q HN 0.409 nan 8.270 nan 0.000 0.448 9 V N 3.535 123.723 119.914 0.458 0.000 2.487 9 V HA 0.632 4.751 4.120 -0.001 0.000 0.298 9 V C -1.060 175.416 176.094 0.636 0.000 1.028 9 V CA -0.733 61.816 62.300 0.415 0.000 0.860 9 V CB 0.431 32.441 31.823 0.312 0.000 0.991 9 V HN 0.772 nan 8.190 nan 0.000 0.427 10 Y N 1.629 122.087 120.300 0.264 0.000 2.662 10 Y HA 0.715 5.265 4.550 -0.001 0.000 0.334 10 Y C -0.263 175.745 175.900 0.179 0.000 1.185 10 Y CA -1.134 57.191 58.100 0.375 0.000 1.074 10 Y CB 1.016 39.621 38.460 0.242 0.000 1.330 10 Y HN 0.546 nan 8.280 nan 0.000 0.458 11 S N 1.612 117.565 115.700 0.423 0.000 2.610 11 S HA 0.354 4.824 4.470 -0.001 0.000 0.273 11 S C 0.883 175.635 174.600 0.253 0.000 1.274 11 S CA -0.480 57.860 58.200 0.234 0.000 1.023 11 S CB 2.009 65.510 63.200 0.502 0.000 0.962 11 S HN 1.024 nan 8.310 nan 0.000 0.523 12 R N 1.036 121.645 120.500 0.182 0.000 2.081 12 R HA -0.078 4.262 4.340 -0.001 0.000 0.235 12 R C 0.171 176.419 176.300 -0.087 0.000 1.131 12 R CA 1.220 57.353 56.100 0.055 0.000 0.960 12 R CB -0.161 30.162 30.300 0.039 0.000 0.856 12 R HN 0.805 nan 8.270 nan 0.000 0.436 13 H N -0.316 118.869 119.070 0.192 0.000 2.670 13 H HA 0.325 4.882 4.556 0.001 0.000 0.361 13 H C -2.338 173.099 175.328 0.182 0.000 1.169 13 H CA -2.582 53.558 56.048 0.153 0.000 1.198 13 H CB 1.441 31.272 29.762 0.115 0.000 1.700 13 H HN 0.031 nan 8.280 nan 0.000 0.542 14 P HA -0.057 nan 4.420 nan 0.000 0.263 14 P C -0.648 176.786 177.300 0.224 0.000 1.175 14 P CA 0.251 63.479 63.100 0.213 0.000 0.761 14 P CB 0.322 32.109 31.700 0.145 0.000 0.794 15 A N 3.770 126.745 122.820 0.257 0.000 2.409 15 A HA 0.299 4.618 4.320 -0.001 0.000 0.262 15 A C 0.030 177.700 177.584 0.143 0.000 1.113 15 A CA -0.090 52.107 52.037 0.267 0.000 0.790 15 A CB 0.028 19.323 19.000 0.491 0.000 1.046 15 A HN 0.555 nan 8.150 nan 0.000 0.496 16 E N 2.532 122.780 120.200 0.079 0.000 2.260 16 E HA 0.176 4.526 4.350 -0.001 0.000 0.266 16 E C -1.160 175.445 176.600 0.009 0.000 0.887 16 E CA -1.091 55.334 56.400 0.040 0.000 0.777 16 E CB 1.361 31.073 29.700 0.020 0.000 1.205 16 E HN 0.685 nan 8.360 nan 0.000 0.414 17 N N 1.366 120.081 118.700 0.025 0.000 2.357 17 N HA 0.026 4.765 4.740 -0.001 0.000 0.257 17 N C 1.077 176.578 175.510 -0.015 0.000 1.250 17 N CA 1.496 54.556 53.050 0.015 0.000 0.862 17 N CB 0.969 39.477 38.487 0.035 0.000 1.066 17 N HN 0.967 nan 8.380 nan 0.000 0.468 18 G N 1.344 110.121 108.800 -0.037 0.000 2.176 18 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.253 18 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.253 18 G C -0.195 174.663 174.900 -0.071 0.000 0.979 18 G CA 0.062 45.135 45.100 -0.045 0.000 0.641 18 G HN 0.563 nan 8.290 nan 0.000 0.530 19 K N 0.948 121.291 120.400 -0.096 0.000 2.274 19 K HA 0.569 4.889 4.320 -0.001 0.000 0.262 19 K C 0.119 176.613 176.600 -0.176 0.000 0.961 19 K CA -0.372 55.850 56.287 -0.108 0.000 0.833 19 K CB 2.011 34.465 32.500 -0.077 0.000 1.102 19 K HN 0.113 nan 8.250 nan 0.000 0.436 20 S N 2.313 117.920 115.700 -0.156 0.000 2.563 20 S HA 0.058 4.528 4.470 -0.001 0.000 0.284 20 S C -0.097 174.401 174.600 -0.169 0.000 1.331 20 S CA 0.096 58.184 58.200 -0.188 0.000 1.047 20 S CB 0.118 63.242 63.200 -0.125 0.000 0.859 20 S HN 0.697 nan 8.310 nan 0.000 0.514 21 N N 1.221 119.805 118.700 -0.192 0.000 3.449 21 N HA 0.462 5.201 4.740 -0.001 0.000 0.312 21 N C -2.116 173.489 175.510 0.158 0.000 1.582 21 N CA -0.553 52.521 53.050 0.040 0.000 0.850 21 N CB 0.596 39.055 38.487 -0.047 0.000 1.822 21 N HN 0.518 nan 8.380 nan 0.000 0.577 22 F N 0.891 121.040 119.950 0.331 0.000 2.529 22 F HA 0.497 5.024 4.527 -0.001 0.000 0.320 22 F C -0.180 175.601 175.800 -0.032 0.000 1.118 22 F CA -0.783 57.342 58.000 0.209 0.000 0.915 22 F CB 1.679 40.733 39.000 0.090 0.000 1.161 22 F HN 0.226 nan 8.300 nan 0.000 0.445 23 L N 5.192 126.166 121.223 -0.414 0.000 2.265 23 L HA 0.479 4.819 4.340 -0.001 0.000 0.288 23 L C -0.813 175.793 176.870 -0.439 0.000 1.058 23 L CA -0.110 54.166 54.840 -0.939 0.000 0.809 23 L CB 0.140 41.171 42.059 -1.713 0.000 1.179 23 L HN 0.444 nan 8.230 nan 0.000 0.429 24 N N 3.620 122.019 118.700 -0.502 0.000 2.405 24 N HA 0.411 5.151 4.740 -0.001 0.000 0.299 24 N C -1.365 173.937 175.510 -0.346 0.000 1.075 24 N CA -0.334 52.445 53.050 -0.452 0.000 0.884 24 N CB 1.815 39.718 38.487 -0.973 0.000 1.194 24 N HN 0.614 nan 8.380 nan 0.000 0.491 25 c N 3.773 122.352 118.600 -0.036 0.000 2.356 25 c HA 0.408 4.978 4.570 -0.001 0.000 0.324 25 c C -1.057 173.226 174.090 0.321 0.000 1.167 25 c CA -0.776 55.623 56.329 0.117 0.000 1.420 25 c CB -1.353 41.196 42.510 0.065 0.000 2.036 25 c HN 0.661 nan 8.230 nan 0.000 0.435 26 Y N 6.391 126.864 120.300 0.288 0.000 2.341 26 Y HA 0.581 5.130 4.550 -0.000 0.000 0.340 26 Y C -0.109 175.959 175.900 0.281 0.000 0.997 26 Y CA -0.595 57.710 58.100 0.341 0.000 1.149 26 Y CB 1.341 40.064 38.460 0.438 0.000 1.171 26 Y HN 0.653 nan 8.280 nan 0.000 0.494 27 V N 3.961 123.815 119.914 -0.100 0.000 2.407 27 V HA 0.858 4.977 4.120 -0.001 0.000 0.291 27 V C -0.596 175.471 176.094 -0.046 0.000 1.018 27 V CA -0.278 61.960 62.300 -0.104 0.000 0.842 27 V CB 0.636 32.395 31.823 -0.107 0.000 0.996 27 V HN 0.825 nan 8.190 nan 0.000 0.426 28 S N 2.514 118.170 115.700 -0.073 0.000 2.632 28 S HA 0.892 5.362 4.470 -0.001 0.000 0.289 28 S C 0.702 175.420 174.600 0.198 0.000 1.115 28 S CA -0.061 58.171 58.200 0.053 0.000 0.889 28 S CB 1.491 64.563 63.200 -0.213 0.000 1.116 28 S HN 2.654 nan 8.310 nan 0.000 0.486 29 G N 0.520 109.402 108.800 0.137 0.000 2.160 29 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.251 29 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.251 29 G C -0.279 174.708 174.900 0.145 0.000 1.008 29 G CA 0.494 45.658 45.100 0.106 0.000 0.724 29 G HN 1.578 nan 8.290 nan 0.000 0.514 30 F N -0.714 119.287 119.950 0.084 0.000 2.440 30 F HA 0.918 5.444 4.527 -0.001 0.000 0.328 30 F C 0.058 176.031 175.800 0.288 0.000 1.070 30 F CA -1.954 56.054 58.000 0.013 0.000 1.011 30 F CB 1.498 40.299 39.000 -0.332 0.000 1.226 30 F HN 0.199 nan 8.300 nan 0.000 0.491 31 H N 1.013 120.313 119.070 0.384 0.000 3.151 31 H HA 0.315 4.870 4.556 -0.001 0.000 0.333 31 H C -3.056 172.558 175.328 0.476 0.000 1.093 31 H CA -1.481 54.825 56.048 0.431 0.000 1.342 31 H CB 2.923 32.816 29.762 0.217 0.000 1.983 31 H HN 0.413 nan 8.280 nan 0.000 0.503 32 P HA 0.054 nan 4.420 nan 0.000 0.293 32 P C 0.766 178.154 177.300 0.146 0.000 1.298 32 P CA 0.044 63.204 63.100 0.099 0.000 0.757 32 P CB 0.675 32.421 31.700 0.076 0.000 1.262 33 S N -2.775 112.795 115.700 -0.216 0.000 2.461 33 S HA -0.016 4.454 4.470 -0.001 0.000 0.228 33 S C 0.408 175.014 174.600 0.009 0.000 1.005 33 S CA 0.377 58.338 58.200 -0.399 0.000 0.942 33 S CB -1.052 61.516 63.200 -1.052 0.000 0.776 33 S HN 0.277 nan 8.310 nan 0.000 0.514 34 D N 1.686 122.080 120.400 -0.010 0.000 2.451 34 D HA 0.455 5.095 4.640 -0.001 0.000 0.254 34 D C -0.552 175.774 176.300 0.044 0.000 1.204 34 D CA 0.624 54.614 54.000 -0.016 0.000 0.896 34 D CB 0.378 41.138 40.800 -0.066 0.000 1.136 34 D HN 0.455 nan 8.370 nan 0.000 0.499 35 I N 1.193 121.760 120.570 -0.006 0.000 2.913 35 I HA 0.246 4.416 4.170 -0.001 0.000 0.302 35 I C -1.206 174.829 176.117 -0.135 0.000 1.246 35 I CA -0.729 60.525 61.300 -0.077 0.000 1.010 35 I CB 1.866 39.677 38.000 -0.315 0.000 1.259 35 I HN 0.112 nan 8.210 nan 0.000 0.434 36 E N 5.278 125.375 120.200 -0.171 0.000 2.165 36 E HA 0.587 4.937 4.350 -0.001 0.000 0.266 36 E C -1.568 174.845 176.600 -0.312 0.000 0.889 36 E CA -0.686 55.594 56.400 -0.201 0.000 0.756 36 E CB 2.582 32.199 29.700 -0.137 0.000 1.131 36 E HN 0.270 nan 8.360 nan 0.000 0.411 37 V N 3.475 123.094 119.914 -0.493 0.000 2.577 37 V HA 0.382 4.501 4.120 -0.001 0.000 0.303 37 V C -0.687 175.084 176.094 -0.539 0.000 1.042 37 V CA -0.846 61.054 62.300 -0.667 0.000 0.872 37 V CB 1.952 32.990 31.823 -1.309 0.000 0.998 37 V HN 0.685 nan 8.190 nan 0.000 0.423 38 D N 4.018 124.234 120.400 -0.307 0.000 2.819 38 D HA 0.554 5.194 4.640 -0.001 0.000 0.232 38 D C -0.958 175.271 176.300 -0.118 0.000 1.160 38 D CA -0.393 53.501 54.000 -0.177 0.000 0.858 38 D CB 3.096 43.827 40.800 -0.115 0.000 1.610 38 D HN 0.301 nan 8.370 nan 0.000 0.481 39 L N 1.809 122.988 121.223 -0.073 0.000 2.325 39 L HA 0.535 4.875 4.340 -0.001 0.000 0.279 39 L C -0.379 176.485 176.870 -0.010 0.000 1.054 39 L CA -0.701 54.113 54.840 -0.043 0.000 0.804 39 L CB 1.060 43.085 42.059 -0.057 0.000 1.200 39 L HN 0.138 nan 8.230 nan 0.000 0.436 40 L N 3.292 124.528 121.223 0.021 0.000 2.386 40 L HA 0.531 4.870 4.340 -0.001 0.000 0.271 40 L C -0.433 176.452 176.870 0.024 0.000 0.993 40 L CA -0.477 54.372 54.840 0.015 0.000 0.819 40 L CB 2.149 44.208 42.059 0.000 0.000 1.294 40 L HN 0.473 nan 8.230 nan 0.000 0.414 41 K N 2.770 123.142 120.400 -0.047 0.000 2.450 41 K HA 0.376 4.695 4.320 -0.001 0.000 0.257 41 K C -0.378 176.104 176.600 -0.196 0.000 0.953 41 K CA -0.425 55.719 56.287 -0.240 0.000 0.844 41 K CB 0.659 33.073 32.500 -0.143 0.000 1.103 41 K HN 0.695 nan 8.250 nan 0.000 0.429 42 N N 3.243 121.804 118.700 -0.231 0.000 2.727 42 N HA -0.241 4.498 4.740 -0.001 0.000 0.249 42 N C 0.337 175.805 175.510 -0.071 0.000 1.048 42 N CA 0.551 53.524 53.050 -0.128 0.000 0.714 42 N CB -0.843 37.576 38.487 -0.115 0.000 0.959 42 N HN 1.072 nan 8.380 nan 0.000 0.544 43 G N -0.901 107.866 108.800 -0.056 0.000 2.162 43 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.260 43 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.260 43 G C -0.245 174.637 174.900 -0.029 0.000 0.976 43 G CA 0.785 45.865 45.100 -0.032 0.000 0.655 43 G HN 0.583 nan 8.290 nan 0.000 0.533 44 E N -0.582 119.597 120.200 -0.034 0.000 2.238 44 E HA 0.503 4.853 4.350 -0.001 0.000 0.267 44 E C 0.206 176.794 176.600 -0.019 0.000 0.887 44 E CA -1.051 55.334 56.400 -0.025 0.000 0.769 44 E CB 1.626 31.312 29.700 -0.023 0.000 1.187 44 E HN 0.298 nan 8.360 nan 0.000 0.416 45 R N 3.156 123.647 120.500 -0.015 0.000 2.442 45 R HA 0.166 4.506 4.340 -0.001 0.000 0.291 45 R C -0.357 175.941 176.300 -0.005 0.000 1.069 45 R CA -0.207 55.885 56.100 -0.013 0.000 1.022 45 R CB 0.333 30.622 30.300 -0.018 0.000 0.976 45 R HN 0.521 nan 8.270 nan 0.000 0.443 46 I N 4.824 125.395 120.570 0.001 0.000 2.471 46 I HA -0.038 4.131 4.170 -0.001 0.000 0.286 46 I C 1.043 177.161 176.117 0.001 0.000 1.079 46 I CA 0.258 61.564 61.300 0.009 0.000 1.398 46 I CB 1.340 39.349 38.000 0.013 0.000 1.403 46 I HN 0.787 nan 8.210 nan 0.000 0.530 47 E N 4.361 124.563 120.200 0.003 0.000 2.086 47 E HA -0.021 4.329 4.350 -0.001 0.000 0.190 47 E C 0.277 176.877 176.600 -0.000 0.000 0.975 47 E CA 0.819 57.220 56.400 0.001 0.000 0.813 47 E CB 0.222 29.924 29.700 0.002 0.000 0.768 47 E HN 0.442 nan 8.360 nan 0.000 0.457 48 K N 1.665 122.063 120.400 -0.004 0.000 2.229 48 K HA 0.251 4.571 4.320 -0.001 0.000 0.247 48 K C -1.352 175.230 176.600 -0.030 0.000 1.117 48 K CA -0.209 56.071 56.287 -0.012 0.000 1.036 48 K CB 1.137 33.632 32.500 -0.008 0.000 1.654 48 K HN -0.121 nan 8.250 nan 0.000 0.405 49 V N 2.554 122.450 119.914 -0.029 0.000 2.448 49 V HA 0.237 4.356 4.120 -0.001 0.000 0.295 49 V C 0.057 176.087 176.094 -0.107 0.000 1.025 49 V CA -0.819 61.447 62.300 -0.057 0.000 0.859 49 V CB 1.668 33.502 31.823 0.019 0.000 0.988 49 V HN 0.577 nan 8.190 nan 0.000 0.431 50 E N 2.716 122.692 120.200 -0.373 0.000 2.239 50 E HA 0.699 5.049 4.350 -0.001 0.000 0.261 50 E C -1.142 175.072 176.600 -0.644 0.000 1.016 50 E CA -0.717 55.365 56.400 -0.530 0.000 0.882 50 E CB 1.978 31.258 29.700 -0.701 0.000 1.190 50 E HN 0.966 nan 8.360 nan 0.000 0.415 51 H N -2.686 116.064 119.070 -0.533 0.000 3.008 51 H HA 0.429 4.984 4.556 -0.001 0.000 0.354 51 H C -0.833 174.433 175.328 -0.103 0.000 1.252 51 H CA -1.069 54.675 56.048 -0.507 0.000 1.117 51 H CB 0.867 29.907 29.762 -1.204 0.000 1.857 51 H HN 0.421 nan 8.280 nan 0.000 0.547 52 S N 0.465 116.221 115.700 0.092 0.000 2.624 52 S HA 0.132 4.602 4.470 -0.001 0.000 0.263 52 S C -0.312 174.332 174.600 0.074 0.000 1.287 52 S CA -0.800 57.460 58.200 0.100 0.000 0.990 52 S CB 0.474 63.781 63.200 0.178 0.000 0.950 52 S HN 0.669 nan 8.310 nan 0.000 0.561 53 D N 0.951 121.376 120.400 0.042 0.000 2.350 53 D HA 0.172 4.812 4.640 -0.001 0.000 0.249 53 D C 0.099 176.429 176.300 0.049 0.000 1.119 53 D CA -0.317 53.708 54.000 0.040 0.000 0.886 53 D CB 0.580 41.386 40.800 0.010 0.000 1.195 53 D HN 0.479 nan 8.370 nan 0.000 0.437 54 L N 2.264 123.528 121.223 0.067 0.000 2.601 54 L HA -0.010 4.329 4.340 -0.001 0.000 0.277 54 L C 0.257 177.119 176.870 -0.013 0.000 1.219 54 L CA 1.087 55.956 54.840 0.048 0.000 0.915 54 L CB 0.118 42.202 42.059 0.041 0.000 1.160 54 L HN 0.275 nan 8.230 nan 0.000 0.494 55 S N 3.690 119.270 115.700 -0.200 0.000 2.806 55 S HA 0.898 5.367 4.470 -0.001 0.000 0.306 55 S C -1.126 173.194 174.600 -0.467 0.000 1.167 55 S CA -0.452 57.482 58.200 -0.444 0.000 0.847 55 S CB 0.956 63.768 63.200 -0.646 0.000 1.216 55 S HN 0.525 nan 8.310 nan 0.000 0.532 56 F N -0.764 118.968 119.950 -0.363 0.000 2.662 56 F HA 0.831 5.358 4.527 -0.000 0.000 0.312 56 F C -0.252 175.590 175.800 0.071 0.000 1.113 56 F CA -0.910 56.969 58.000 -0.202 0.000 0.951 56 F CB 0.846 39.642 39.000 -0.339 0.000 1.344 56 F HN 0.389 nan 8.300 nan 0.000 0.462 57 S N 0.312 116.215 115.700 0.339 0.000 2.694 57 S HA 0.315 4.784 4.470 -0.001 0.000 0.278 57 S C 0.930 175.535 174.600 0.009 0.000 1.152 57 S CA -0.792 57.519 58.200 0.184 0.000 1.010 57 S CB 1.342 64.626 63.200 0.139 0.000 1.104 57 S HN 0.797 nan 8.310 nan 0.000 0.547 58 K N 0.795 121.139 120.400 -0.094 0.000 2.283 58 K HA -0.111 4.209 4.320 -0.001 0.000 0.202 58 K C 0.706 177.084 176.600 -0.369 0.000 1.048 58 K CA 1.387 57.523 56.287 -0.252 0.000 0.948 58 K CB -0.161 32.237 32.500 -0.170 0.000 0.742 58 K HN 0.634 nan 8.250 nan 0.000 0.458 59 D N -1.667 118.615 120.400 -0.196 0.000 2.319 59 D HA -0.123 4.516 4.640 -0.001 0.000 0.230 59 D C -0.158 176.120 176.300 -0.035 0.000 1.094 59 D CA -0.003 53.920 54.000 -0.127 0.000 0.856 59 D CB -0.472 40.311 40.800 -0.029 0.000 0.915 59 D HN 0.411 nan 8.370 nan 0.000 0.517 60 W N 0.272 121.515 121.300 -0.096 0.000 1.628 60 W HA -0.292 4.368 4.660 -0.001 0.000 0.245 60 W C 0.488 176.777 176.519 -0.383 0.000 0.995 60 W CA 0.551 57.718 57.345 -0.298 0.000 0.424 60 W CB -2.242 26.991 29.460 -0.378 0.000 2.004 60 W HN 0.190 nan 8.180 nan 0.000 1.271 61 S N 0.886 116.573 115.700 -0.020 0.000 2.576 61 S HA 0.506 4.976 4.470 -0.001 0.000 0.276 61 S C -0.166 174.311 174.600 -0.205 0.000 1.339 61 S CA -0.518 57.639 58.200 -0.072 0.000 1.039 61 S CB 0.667 63.881 63.200 0.023 0.000 0.902 61 S HN 0.068 nan 8.310 nan 0.000 0.516 62 F N 1.796 121.562 119.950 -0.307 0.000 2.380 62 F HA 0.527 5.054 4.527 -0.001 0.000 0.325 62 F C 0.283 175.771 175.800 -0.520 0.000 1.136 62 F CA -0.558 57.120 58.000 -0.537 0.000 1.171 62 F CB 0.712 39.140 39.000 -0.953 0.000 1.230 62 F HN 0.747 nan 8.300 nan 0.000 0.554 63 Y N -0.232 120.089 120.300 0.035 0.000 2.524 63 Y HA 0.839 5.388 4.550 -0.001 0.000 0.347 63 Y C -1.963 174.136 175.900 0.331 0.000 1.005 63 Y CA -1.845 56.358 58.100 0.172 0.000 1.025 63 Y CB 1.115 39.662 38.460 0.145 0.000 1.275 63 Y HN 0.456 nan 8.280 nan 0.000 0.460 64 L N 3.855 125.415 121.223 0.561 0.000 2.445 64 L HA 0.528 4.867 4.340 -0.001 0.000 0.262 64 L C -1.625 175.569 176.870 0.539 0.000 0.974 64 L CA -1.106 54.023 54.840 0.482 0.000 0.822 64 L CB 2.584 44.910 42.059 0.445 0.000 1.339 64 L HN 0.743 nan 8.230 nan 0.000 0.409 65 L N 2.237 123.747 121.223 0.479 0.000 2.287 65 L HA 0.521 4.860 4.340 -0.001 0.000 0.287 65 L C -1.395 175.682 176.870 0.345 0.000 1.022 65 L CA 0.101 55.237 54.840 0.494 0.000 0.814 65 L CB 0.948 43.246 42.059 0.399 0.000 1.217 65 L HN 0.290 nan 8.230 nan 0.000 0.420 66 Y N 5.397 125.872 120.300 0.292 0.000 2.360 66 Y HA 0.618 5.167 4.550 -0.001 0.000 0.337 66 Y C -0.718 175.287 175.900 0.175 0.000 1.039 66 Y CA -0.221 57.983 58.100 0.174 0.000 1.109 66 Y CB 1.573 40.065 38.460 0.054 0.000 1.201 66 Y HN 0.616 nan 8.280 nan 0.000 0.458 67 Y N -0.614 119.769 120.300 0.139 0.000 2.581 67 Y HA 0.747 5.297 4.550 -0.001 0.000 0.337 67 Y C -1.091 174.877 175.900 0.113 0.000 1.108 67 Y CA -1.172 56.977 58.100 0.081 0.000 1.033 67 Y CB 1.874 40.386 38.460 0.086 0.000 1.318 67 Y HN 0.500 nan 8.280 nan 0.000 0.459 68 T N 1.271 115.937 114.554 0.188 0.000 2.982 68 T HA 0.317 4.667 4.350 -0.001 0.000 0.321 68 T C -1.419 173.210 174.700 -0.119 0.000 1.229 68 T CA -0.705 61.421 62.100 0.043 0.000 1.044 68 T CB 1.325 70.145 68.868 -0.080 0.000 1.184 68 T HN 0.815 nan 8.240 nan 0.000 0.477 69 E N 2.856 122.836 120.200 -0.367 0.000 2.413 69 E HA 0.502 4.851 4.350 -0.001 0.000 0.263 69 E C -0.400 176.104 176.600 -0.160 0.000 1.015 69 E CA -0.015 55.962 56.400 -0.706 0.000 0.916 69 E CB 0.531 29.885 29.700 -0.576 0.000 0.947 69 E HN 0.541 nan 8.360 nan 0.000 0.440 70 F N -1.811 117.889 119.950 -0.417 0.000 2.741 70 F HA 0.454 4.982 4.527 0.001 0.000 0.311 70 F C -1.337 174.342 175.800 -0.202 0.000 1.149 70 F CA -1.036 56.803 58.000 -0.269 0.000 0.930 70 F CB 1.652 40.451 39.000 -0.335 0.000 1.312 70 F HN 0.086 nan 8.300 nan 0.000 0.450 71 T N 3.173 117.481 114.554 -0.410 0.000 2.864 71 T HA 0.435 4.785 4.350 -0.001 0.000 0.310 71 T C -2.841 171.621 174.700 -0.396 0.000 1.040 71 T CA -1.293 60.525 62.100 -0.469 0.000 0.977 71 T CB 1.281 70.031 68.868 -0.197 0.000 0.976 71 T HN 0.330 nan 8.240 nan 0.000 0.459 72 P HA 0.325 nan 4.420 nan 0.000 0.275 72 P C -0.048 177.289 177.300 0.061 0.000 1.227 72 P CA -0.308 62.742 63.100 -0.083 0.000 0.781 72 P CB 0.561 32.270 31.700 0.016 0.000 0.906 73 T N -2.411 112.252 114.554 0.181 0.000 2.926 73 T HA 0.293 4.643 4.350 -0.001 0.000 0.289 73 T C 1.040 175.828 174.700 0.147 0.000 1.054 73 T CA -0.693 61.479 62.100 0.120 0.000 1.015 73 T CB 1.510 70.430 68.868 0.087 0.000 1.167 73 T HN 0.405 nan 8.240 nan 0.000 0.526 74 E N 0.390 120.647 120.200 0.094 0.000 2.118 74 E HA -0.166 4.184 4.350 -0.001 0.000 0.195 74 E C 1.534 178.187 176.600 0.089 0.000 0.992 74 E CA 1.264 57.714 56.400 0.084 0.000 0.804 74 E CB -0.008 29.723 29.700 0.051 0.000 0.741 74 E HN 0.649 nan 8.360 nan 0.000 0.458 75 K N 0.205 120.652 120.400 0.078 0.000 2.379 75 K HA 0.051 4.370 4.320 -0.001 0.000 0.194 75 K C -0.199 176.437 176.600 0.060 0.000 1.031 75 K CA -0.062 56.260 56.287 0.058 0.000 1.037 75 K CB 0.425 32.946 32.500 0.034 0.000 0.824 75 K HN 0.060 nan 8.250 nan 0.000 0.516 76 D N 2.755 123.213 120.400 0.096 0.000 2.390 76 D HA 0.053 4.692 4.640 -0.001 0.000 0.249 76 D C -0.244 176.084 176.300 0.048 0.000 1.144 76 D CA 0.492 54.508 54.000 0.027 0.000 0.880 76 D CB 0.900 41.745 40.800 0.075 0.000 1.182 76 D HN 0.087 nan 8.370 nan 0.000 0.451 77 E N 1.565 121.687 120.200 -0.130 0.000 2.183 77 E HA 0.414 4.764 4.350 -0.001 0.000 0.271 77 E C -0.795 175.677 176.600 -0.214 0.000 0.919 77 E CA -0.712 55.683 56.400 -0.008 0.000 0.781 77 E CB 1.577 31.283 29.700 0.011 0.000 1.140 77 E HN 0.352 nan 8.360 nan 0.000 0.402 78 Y N 0.268 120.729 120.300 0.269 0.000 2.570 78 Y HA 0.722 5.271 4.550 -0.001 0.000 0.345 78 Y C -0.036 175.964 175.900 0.166 0.000 1.014 78 Y CA -0.853 57.345 58.100 0.163 0.000 1.063 78 Y CB 2.360 40.849 38.460 0.048 0.000 1.272 78 Y HN 0.631 nan 8.280 nan 0.000 0.477 79 A N 0.356 123.311 122.820 0.226 0.000 2.610 79 A HA 0.656 4.976 4.320 -0.001 0.000 0.291 79 A C -1.931 175.699 177.584 0.076 0.000 1.086 79 A CA -0.747 51.380 52.037 0.151 0.000 0.677 79 A CB 1.126 20.184 19.000 0.097 0.000 1.278 79 A HN 0.855 nan 8.150 nan 0.000 0.414 80 c N 1.157 119.789 118.600 0.054 0.000 2.379 80 c HA 0.822 5.391 4.570 -0.001 0.000 0.323 80 c C 0.026 174.102 174.090 -0.024 0.000 1.262 80 c CA -0.522 55.806 56.329 -0.003 0.000 1.581 80 c CB 0.550 43.061 42.510 0.002 0.000 2.221 80 c HN 0.898 nan 8.230 nan 0.000 0.497 81 R N 4.782 125.243 120.500 -0.065 0.000 2.338 81 R HA 0.745 5.085 4.340 -0.001 0.000 0.317 81 R C -1.650 174.576 176.300 -0.123 0.000 0.968 81 R CA -0.275 55.782 56.100 -0.073 0.000 0.849 81 R CB 1.261 31.521 30.300 -0.066 0.000 1.128 81 R HN 0.671 nan 8.270 nan 0.000 0.448 82 V N 4.232 124.082 119.914 -0.105 0.000 2.540 82 V HA 0.354 4.473 4.120 -0.001 0.000 0.302 82 V C -0.673 175.363 176.094 -0.096 0.000 1.035 82 V CA -0.974 61.242 62.300 -0.141 0.000 0.873 82 V CB 1.852 33.587 31.823 -0.147 0.000 0.992 82 V HN 0.742 nan 8.190 nan 0.000 0.428 83 N N 2.468 121.107 118.700 -0.102 0.000 2.296 83 N HA 0.519 5.259 4.740 -0.001 0.000 0.294 83 N C -1.288 174.220 175.510 -0.004 0.000 1.033 83 N CA -0.412 52.607 53.050 -0.050 0.000 0.839 83 N CB 1.456 39.907 38.487 -0.060 0.000 1.395 83 N HN 0.901 nan 8.380 nan 0.000 0.479 84 H N 2.221 121.236 119.070 -0.092 0.000 3.046 84 H HA 0.179 4.735 4.556 -0.001 0.000 0.361 84 H C 0.005 175.320 175.328 -0.023 0.000 1.235 84 H CA -0.506 55.498 56.048 -0.072 0.000 1.146 84 H CB 1.824 31.532 29.762 -0.090 0.000 1.859 84 H HN 0.284 nan 8.280 nan 0.000 0.548 85 V N 3.291 122.928 119.914 -0.462 0.000 2.688 85 V HA -0.223 3.897 4.120 -0.001 0.000 0.256 85 V C 2.068 178.143 176.094 -0.032 0.000 1.084 85 V CA 3.074 65.242 62.300 -0.221 0.000 1.103 85 V CB -0.616 31.054 31.823 -0.255 0.000 0.688 85 V HN 0.898 nan 8.190 nan 0.000 0.480 86 T N -2.253 112.382 114.554 0.134 0.000 3.088 86 T HA 0.164 4.514 4.350 -0.001 0.000 0.259 86 T C 0.591 175.362 174.700 0.118 0.000 1.122 86 T CA 0.137 62.343 62.100 0.176 0.000 1.095 86 T CB -0.384 68.652 68.868 0.281 0.000 0.930 86 T HN 0.380 nan 8.240 nan 0.000 0.508 87 L N 2.754 124.039 121.223 0.103 0.000 2.276 87 L HA 0.375 4.715 4.340 -0.001 0.000 0.286 87 L C 1.734 178.622 176.870 0.030 0.000 1.061 87 L CA -0.684 54.191 54.840 0.059 0.000 0.807 87 L CB 1.418 43.508 42.059 0.051 0.000 1.177 87 L HN 0.192 nan 8.230 nan 0.000 0.429 88 S N 1.741 117.455 115.700 0.024 0.000 2.382 88 S HA -0.072 4.397 4.470 -0.001 0.000 0.228 88 S C 0.684 175.287 174.600 0.005 0.000 1.027 88 S CA 0.601 58.809 58.200 0.013 0.000 0.991 88 S CB -0.044 63.164 63.200 0.013 0.000 0.823 88 S HN 0.673 nan 8.310 nan 0.000 0.469 89 Q N 0.764 120.568 119.800 0.006 0.000 2.451 89 Q HA 0.568 4.907 4.340 -0.001 0.000 0.281 89 Q C -3.185 172.813 176.000 -0.003 0.000 1.099 89 Q CA -2.522 53.281 55.803 -0.001 0.000 0.806 89 Q CB 0.629 29.367 28.738 -0.000 0.000 1.419 89 Q HN 0.076 nan 8.270 nan 0.000 0.427 90 P HA 0.055 nan 4.420 nan 0.000 0.266 90 P C -0.639 176.653 177.300 -0.014 0.000 1.195 90 P CA 0.167 63.256 63.100 -0.019 0.000 0.768 90 P CB 0.576 32.260 31.700 -0.027 0.000 0.838 91 K N 3.258 123.647 120.400 -0.017 0.000 2.185 91 K HA 0.403 4.723 4.320 -0.001 0.000 0.269 91 K C -0.726 175.867 176.600 -0.011 0.000 0.987 91 K CA -0.561 55.721 56.287 -0.009 0.000 0.865 91 K CB 0.610 33.106 32.500 -0.005 0.000 1.090 91 K HN 0.352 nan 8.250 nan 0.000 0.450 92 I N 5.249 125.820 120.570 0.002 0.000 2.355 92 I HA 0.216 4.386 4.170 -0.001 0.000 0.288 92 I C -0.424 175.711 176.117 0.030 0.000 0.999 92 I CA -0.877 60.429 61.300 0.010 0.000 1.163 92 I CB 1.324 39.330 38.000 0.011 0.000 1.316 92 I HN 0.275 nan 8.210 nan 0.000 0.454 93 V N 7.105 127.045 119.914 0.043 0.000 2.347 93 V HA 0.303 4.423 4.120 -0.001 0.000 0.280 93 V C 0.475 176.635 176.094 0.109 0.000 1.021 93 V CA -0.925 61.418 62.300 0.072 0.000 0.847 93 V CB 1.511 33.382 31.823 0.081 0.000 0.990 93 V HN 0.621 nan 8.190 nan 0.000 0.444 94 K N 3.297 123.768 120.400 0.118 0.000 2.218 94 K HA 0.181 4.501 4.320 -0.001 0.000 0.276 94 K C -0.529 176.215 176.600 0.241 0.000 1.022 94 K CA -0.489 55.895 56.287 0.162 0.000 0.946 94 K CB 1.125 33.693 32.500 0.113 0.000 1.000 94 K HN 0.687 nan 8.250 nan 0.000 0.468 95 W N 4.521 125.886 121.300 0.109 0.000 2.485 95 W HA 0.013 4.673 4.660 -0.002 0.000 0.315 95 W C -0.415 176.179 176.519 0.125 0.000 1.304 95 W CA -0.371 57.048 57.345 0.124 0.000 1.345 95 W CB 0.081 29.631 29.460 0.150 0.000 1.368 95 W HN 0.425 nan 8.180 nan 0.000 0.497 96 D N 6.186 126.472 120.400 -0.189 0.000 2.411 96 D HA 0.155 4.794 4.640 -0.001 0.000 0.225 96 D C 1.133 177.085 176.300 -0.579 0.000 1.156 96 D CA 0.021 53.841 54.000 -0.301 0.000 0.874 96 D CB 0.626 41.367 40.800 -0.099 0.000 1.034 96 D HN 0.499 nan 8.370 nan 0.000 0.502 97 R N 1.844 121.859 120.500 -0.808 0.000 2.124 97 R HA -0.065 4.275 4.340 -0.001 0.000 0.215 97 R C 0.411 176.532 176.300 -0.298 0.000 1.145 97 R CA 0.440 56.090 56.100 -0.749 0.000 0.898 97 R CB -0.345 29.527 30.300 -0.713 0.000 0.790 97 R HN 0.383 nan 8.270 nan 0.000 0.458 98 D N 1.550 121.828 120.400 -0.203 0.000 2.612 98 D HA -0.085 4.554 4.640 -0.001 0.000 0.260 98 D C -0.341 175.911 176.300 -0.080 0.000 1.315 98 D CA 0.943 54.882 54.000 -0.102 0.000 1.376 98 D CB -0.113 40.642 40.800 -0.075 0.000 1.147 98 D HN 0.106 nan 8.370 nan 0.000 0.521 99 M N 0.000 119.563 119.600 -0.061 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 99 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411