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 2x4r_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 0.000 176.308 176.300 0.013 0.000 1.140 0 M CA 0.000 55.302 55.300 0.003 0.000 0.988 0 M CB 0.000 32.607 32.600 0.012 0.000 1.302 1 I N 3.634 124.200 120.570 -0.008 0.000 2.618 1 I HA 0.094 4.263 4.170 -0.001 0.000 0.284 1 I C -0.360 175.799 176.117 0.070 0.000 1.146 1 I CA 0.550 61.841 61.300 -0.015 0.000 1.425 1 I CB 0.746 38.671 38.000 -0.125 0.000 1.383 1 I HN 0.589 nan 8.210 nan 0.000 0.562 2 Q N 7.223 127.083 119.800 0.102 0.000 2.271 2 Q HA 0.535 4.874 4.340 -0.001 0.000 0.268 2 Q C -1.266 174.855 176.000 0.202 0.000 1.021 2 Q CA -0.900 55.022 55.803 0.197 0.000 0.802 2 Q CB 2.880 31.712 28.738 0.156 0.000 1.282 2 Q HN 0.566 nan 8.270 nan 0.000 0.431 3 R N 0.981 121.659 120.500 0.297 0.000 2.686 3 R HA 0.544 4.884 4.340 -0.001 0.000 0.286 3 R C -0.721 175.715 176.300 0.227 0.000 0.969 3 R CA -0.814 55.420 56.100 0.224 0.000 0.898 3 R CB 2.004 32.418 30.300 0.190 0.000 1.183 3 R HN 0.406 nan 8.270 nan 0.000 0.456 4 T N 4.225 118.867 114.554 0.146 0.000 2.869 4 T HA 0.235 4.585 4.350 -0.001 0.000 0.295 4 T C -2.260 172.468 174.700 0.046 0.000 0.987 4 T CA -1.287 60.869 62.100 0.093 0.000 1.109 4 T CB 1.018 69.936 68.868 0.083 0.000 0.932 4 T HN 0.271 nan 8.240 nan 0.000 0.518 5 P HA 0.269 nan 4.420 nan 0.000 0.275 5 P C -0.480 176.827 177.300 0.011 0.000 1.227 5 P CA -0.502 62.588 63.100 -0.017 0.000 0.781 5 P CB 0.548 32.110 31.700 -0.230 0.000 0.906 6 K N 2.496 122.921 120.400 0.042 0.000 2.098 6 K HA 0.612 4.932 4.320 -0.001 0.000 0.261 6 K C -0.158 176.454 176.600 0.020 0.000 0.987 6 K CA -0.562 55.745 56.287 0.032 0.000 0.916 6 K CB 0.837 33.362 32.500 0.042 0.000 1.039 6 K HN 0.387 nan 8.250 nan 0.000 0.455 7 I N 1.712 122.309 120.570 0.045 0.000 2.533 7 I HA 0.212 4.382 4.170 -0.001 0.000 0.290 7 I C -0.809 175.391 176.117 0.138 0.000 1.056 7 I CA -0.752 60.589 61.300 0.068 0.000 1.057 7 I CB 2.032 40.053 38.000 0.035 0.000 1.240 7 I HN 0.398 nan 8.210 nan 0.000 0.423 8 Q N 5.312 125.251 119.800 0.232 0.000 2.323 8 Q HA 0.629 4.969 4.340 -0.001 0.000 0.271 8 Q C -1.399 174.850 176.000 0.416 0.000 1.048 8 Q CA -0.927 55.076 55.803 0.334 0.000 0.792 8 Q CB 3.514 32.486 28.738 0.390 0.000 1.280 8 Q HN 0.434 nan 8.270 nan 0.000 0.441 9 V N 3.108 123.246 119.914 0.375 0.000 2.384 9 V HA 0.617 4.736 4.120 -0.001 0.000 0.287 9 V C -0.878 175.503 176.094 0.478 0.000 1.020 9 V CA -0.749 61.720 62.300 0.281 0.000 0.850 9 V CB -0.186 31.773 31.823 0.227 0.000 0.987 9 V HN 0.759 nan 8.190 nan 0.000 0.436 10 Y N 1.695 122.080 120.300 0.143 0.000 2.670 10 Y HA 0.815 5.365 4.550 -0.000 0.000 0.334 10 Y C -0.132 175.782 175.900 0.023 0.000 1.185 10 Y CA -1.148 57.089 58.100 0.228 0.000 1.053 10 Y CB 1.250 39.824 38.460 0.190 0.000 1.298 10 Y HN 0.540 nan 8.280 nan 0.000 0.459 11 S N 0.837 116.696 115.700 0.265 0.000 2.617 11 S HA 0.413 4.882 4.470 -0.001 0.000 0.283 11 S C 0.726 175.437 174.600 0.185 0.000 1.189 11 S CA -0.704 57.579 58.200 0.138 0.000 1.036 11 S CB 2.109 65.504 63.200 0.324 0.000 1.014 11 S HN 0.989 nan 8.310 nan 0.000 0.522 12 R N 0.679 121.234 120.500 0.093 0.000 2.075 12 R HA -0.042 4.297 4.340 -0.001 0.000 0.232 12 R C 0.163 176.313 176.300 -0.249 0.000 1.126 12 R CA 1.137 57.181 56.100 -0.092 0.000 0.963 12 R CB -0.167 30.009 30.300 -0.207 0.000 0.858 12 R HN 0.797 nan 8.270 nan 0.000 0.435 13 H N -0.569 118.595 119.070 0.156 0.000 2.737 13 H HA 0.347 4.903 4.556 -0.001 0.000 0.358 13 H C -2.351 173.064 175.328 0.144 0.000 1.187 13 H CA -2.689 53.431 56.048 0.121 0.000 1.221 13 H CB 1.081 30.896 29.762 0.089 0.000 1.799 13 H HN 0.003 nan 8.280 nan 0.000 0.568 14 P HA 0.022 nan 4.420 nan 0.000 0.264 14 P C -0.666 176.754 177.300 0.200 0.000 1.183 14 P CA 0.095 63.314 63.100 0.197 0.000 0.763 14 P CB 0.313 32.094 31.700 0.135 0.000 0.807 15 A N 3.750 126.710 122.820 0.234 0.000 2.366 15 A HA 0.401 4.721 4.320 -0.001 0.000 0.272 15 A C 0.115 177.779 177.584 0.134 0.000 1.135 15 A CA -0.222 51.956 52.037 0.235 0.000 0.804 15 A CB 0.015 19.295 19.000 0.467 0.000 1.064 15 A HN 0.616 nan 8.150 nan 0.000 0.499 16 E N 3.185 123.431 120.200 0.077 0.000 2.274 16 E HA 0.235 4.585 4.350 -0.001 0.000 0.269 16 E C -1.301 175.308 176.600 0.015 0.000 0.891 16 E CA -1.157 55.269 56.400 0.042 0.000 0.784 16 E CB 0.921 30.636 29.700 0.025 0.000 1.225 16 E HN 0.576 nan 8.360 nan 0.000 0.412 17 N N 1.617 120.333 118.700 0.027 0.000 2.293 17 N HA 0.029 4.768 4.740 -0.001 0.000 0.253 17 N C 1.126 176.631 175.510 -0.010 0.000 1.248 17 N CA 1.891 54.951 53.050 0.018 0.000 0.845 17 N CB 0.806 39.313 38.487 0.033 0.000 1.073 17 N HN 1.020 nan 8.380 nan 0.000 0.464 18 G N 1.027 109.811 108.800 -0.027 0.000 2.176 18 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.253 18 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.253 18 G C -0.198 174.665 174.900 -0.061 0.000 0.979 18 G CA 0.138 45.216 45.100 -0.036 0.000 0.641 18 G HN 0.575 nan 8.290 nan 0.000 0.530 19 K N 1.232 121.580 120.400 -0.086 0.000 2.292 19 K HA 0.552 4.872 4.320 -0.001 0.000 0.257 19 K C 0.387 176.889 176.600 -0.163 0.000 0.940 19 K CA -0.054 56.173 56.287 -0.099 0.000 0.811 19 K CB 1.901 34.358 32.500 -0.071 0.000 1.120 19 K HN 0.396 nan 8.250 nan 0.000 0.428 20 S N 2.498 118.106 115.700 -0.152 0.000 2.549 20 S HA 0.160 4.630 4.470 -0.001 0.000 0.286 20 S C 0.073 174.579 174.600 -0.157 0.000 1.314 20 S CA -0.413 57.670 58.200 -0.194 0.000 1.062 20 S CB 0.508 63.623 63.200 -0.140 0.000 0.865 20 S HN 0.678 nan 8.310 nan 0.000 0.498 21 N N 0.077 118.640 118.700 -0.228 0.000 3.039 21 N HA 0.527 5.267 4.740 -0.001 0.000 0.257 21 N C -2.100 173.433 175.510 0.039 0.000 1.497 21 N CA -0.837 52.214 53.050 0.001 0.000 0.861 21 N CB 1.154 39.582 38.487 -0.098 0.000 1.479 21 N HN 0.598 nan 8.380 nan 0.000 0.547 22 F N 0.840 120.928 119.950 0.229 0.000 2.495 22 F HA 0.490 5.016 4.527 -0.001 0.000 0.327 22 F C 0.027 175.875 175.800 0.080 0.000 1.103 22 F CA -0.829 57.294 58.000 0.205 0.000 0.949 22 F CB 1.539 40.580 39.000 0.067 0.000 1.142 22 F HN 0.202 nan 8.300 nan 0.000 0.457 23 L N 5.263 126.399 121.223 -0.145 0.000 2.261 23 L HA 0.432 4.772 4.340 -0.001 0.000 0.289 23 L C -0.740 175.910 176.870 -0.366 0.000 1.059 23 L CA -0.224 54.172 54.840 -0.741 0.000 0.816 23 L CB -0.125 41.027 42.059 -1.513 0.000 1.191 23 L HN 0.433 nan 8.230 nan 0.000 0.431 24 N N 3.681 122.104 118.700 -0.463 0.000 2.430 24 N HA 0.355 5.095 4.740 -0.001 0.000 0.292 24 N C -1.178 174.092 175.510 -0.399 0.000 1.051 24 N CA -0.292 52.492 53.050 -0.442 0.000 0.917 24 N CB 1.730 39.694 38.487 -0.871 0.000 1.164 24 N HN 0.587 nan 8.380 nan 0.000 0.484 25 c N 4.093 122.648 118.600 -0.075 0.000 2.386 25 c HA 0.340 4.909 4.570 -0.001 0.000 0.318 25 c C -0.905 173.364 174.090 0.297 0.000 1.128 25 c CA -0.806 55.565 56.329 0.071 0.000 1.438 25 c CB -1.523 41.007 42.510 0.034 0.000 1.987 25 c HN 0.643 nan 8.230 nan 0.000 0.426 26 Y N 6.547 126.989 120.300 0.237 0.000 2.452 26 Y HA 0.514 5.063 4.550 -0.001 0.000 0.348 26 Y C 0.096 176.159 175.900 0.271 0.000 0.985 26 Y CA -0.428 57.861 58.100 0.315 0.000 1.214 26 Y CB 0.943 39.647 38.460 0.407 0.000 1.136 26 Y HN 0.629 nan 8.280 nan 0.000 0.523 27 V N 4.054 123.987 119.914 0.032 0.000 2.370 27 V HA 0.863 4.983 4.120 -0.001 0.000 0.283 27 V C -0.371 175.724 176.094 0.002 0.000 1.023 27 V CA -0.306 61.975 62.300 -0.032 0.000 0.857 27 V CB 0.601 32.397 31.823 -0.044 0.000 0.985 27 V HN 0.784 nan 8.190 nan 0.000 0.443 28 S N 2.295 117.979 115.700 -0.027 0.000 2.661 28 S HA 0.888 5.358 4.470 -0.001 0.000 0.285 28 S C 0.729 175.451 174.600 0.203 0.000 1.138 28 S CA -0.126 58.118 58.200 0.074 0.000 0.855 28 S CB 1.384 64.436 63.200 -0.247 0.000 1.136 28 S HN 2.574 nan 8.310 nan 0.000 0.484 29 G N 0.271 109.147 108.800 0.126 0.000 2.153 29 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.252 29 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.252 29 G C -0.213 174.769 174.900 0.137 0.000 0.994 29 G CA 0.579 45.736 45.100 0.096 0.000 0.698 29 G HN 1.527 nan 8.290 nan 0.000 0.521 30 F N -0.764 119.241 119.950 0.091 0.000 2.408 30 F HA 0.907 5.434 4.527 -0.001 0.000 0.325 30 F C 0.170 176.172 175.800 0.337 0.000 1.082 30 F CA -1.784 56.243 58.000 0.044 0.000 1.032 30 F CB 1.333 40.150 39.000 -0.305 0.000 1.259 30 F HN 0.202 nan 8.300 nan 0.000 0.503 31 H N 0.655 120.006 119.070 0.469 0.000 3.156 31 H HA 0.288 4.844 4.556 -0.001 0.000 0.319 31 H C -3.072 172.539 175.328 0.471 0.000 1.067 31 H CA -1.402 54.931 56.048 0.474 0.000 1.417 31 H CB 2.676 32.581 29.762 0.239 0.000 2.050 31 H HN 0.394 nan 8.280 nan 0.000 0.473 32 P HA 0.057 nan 4.420 nan 0.000 0.282 32 P C 0.695 178.105 177.300 0.183 0.000 1.286 32 P CA 0.012 63.194 63.100 0.137 0.000 0.777 32 P CB 0.682 32.428 31.700 0.078 0.000 1.184 33 S N -2.769 112.759 115.700 -0.286 0.000 2.522 33 S HA -0.005 4.464 4.470 -0.001 0.000 0.227 33 S C 0.054 174.672 174.600 0.030 0.000 0.986 33 S CA 0.274 58.208 58.200 -0.443 0.000 0.929 33 S CB -1.072 61.355 63.200 -1.290 0.000 0.769 33 S HN 0.345 nan 8.310 nan 0.000 0.529 34 D N 1.587 121.990 120.400 0.005 0.000 2.401 34 D HA 0.561 5.201 4.640 -0.001 0.000 0.254 34 D C -0.546 175.771 176.300 0.029 0.000 1.192 34 D CA 0.363 54.352 54.000 -0.018 0.000 0.885 34 D CB 0.639 41.397 40.800 -0.070 0.000 1.147 34 D HN 0.368 nan 8.370 nan 0.000 0.478 35 I N 1.131 121.681 120.570 -0.033 0.000 2.787 35 I HA 0.212 4.381 4.170 -0.001 0.000 0.294 35 I C -1.695 174.337 176.117 -0.140 0.000 1.365 35 I CA -0.824 60.422 61.300 -0.090 0.000 1.029 35 I CB 1.994 39.767 38.000 -0.379 0.000 1.313 35 I HN 0.119 nan 8.210 nan 0.000 0.431 36 E N 6.047 126.154 120.200 -0.155 0.000 2.113 36 E HA 0.610 4.960 4.350 -0.001 0.000 0.273 36 E C -1.914 174.513 176.600 -0.287 0.000 0.924 36 E CA -0.400 55.892 56.400 -0.179 0.000 0.764 36 E CB 1.634 31.261 29.700 -0.122 0.000 1.104 36 E HN 0.344 nan 8.360 nan 0.000 0.406 37 V N 4.972 124.614 119.914 -0.454 0.000 2.531 37 V HA 0.436 4.556 4.120 -0.001 0.000 0.301 37 V C -0.850 174.931 176.094 -0.521 0.000 1.034 37 V CA -0.890 61.013 62.300 -0.661 0.000 0.865 37 V CB 1.940 32.947 31.823 -1.360 0.000 0.995 37 V HN 0.709 nan 8.190 nan 0.000 0.424 38 D N 3.678 123.888 120.400 -0.317 0.000 2.457 38 D HA 0.655 5.295 4.640 -0.001 0.000 0.240 38 D C -0.661 175.551 176.300 -0.147 0.000 1.041 38 D CA -0.284 53.603 54.000 -0.188 0.000 0.861 38 D CB 2.621 43.349 40.800 -0.121 0.000 1.394 38 D HN 0.294 nan 8.370 nan 0.000 0.473 39 L N 1.420 122.586 121.223 -0.096 0.000 2.325 39 L HA 0.549 4.889 4.340 -0.001 0.000 0.278 39 L C -0.522 176.326 176.870 -0.037 0.000 1.023 39 L CA -0.769 54.030 54.840 -0.069 0.000 0.811 39 L CB 1.174 43.187 42.059 -0.076 0.000 1.249 39 L HN 0.109 nan 8.230 nan 0.000 0.431 40 L N 3.198 124.412 121.223 -0.015 0.000 2.386 40 L HA 0.519 4.858 4.340 -0.001 0.000 0.271 40 L C -0.444 176.389 176.870 -0.061 0.000 0.993 40 L CA -0.650 54.174 54.840 -0.027 0.000 0.819 40 L CB 2.139 44.178 42.059 -0.033 0.000 1.294 40 L HN 0.493 nan 8.230 nan 0.000 0.414 41 K N 3.096 123.417 120.400 -0.130 0.000 2.404 41 K HA 0.322 4.641 4.320 -0.001 0.000 0.257 41 K C -0.537 175.911 176.600 -0.253 0.000 1.026 41 K CA -0.354 55.721 56.287 -0.354 0.000 0.951 41 K CB 0.250 32.606 32.500 -0.238 0.000 1.203 41 K HN 0.677 nan 8.250 nan 0.000 0.446 42 N N 3.085 121.632 118.700 -0.255 0.000 2.726 42 N HA -0.171 4.569 4.740 -0.001 0.000 0.253 42 N C -0.097 175.365 175.510 -0.081 0.000 1.059 42 N CA 0.882 53.852 53.050 -0.134 0.000 0.701 42 N CB -0.941 37.477 38.487 -0.114 0.000 0.899 42 N HN 0.984 nan 8.380 nan 0.000 0.548 43 G N 0.131 108.892 108.800 -0.065 0.000 2.372 43 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.297 43 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.297 43 G C -0.343 174.532 174.900 -0.042 0.000 1.005 43 G CA 0.878 45.953 45.100 -0.041 0.000 1.173 43 G HN 0.729 nan 8.290 nan 0.000 0.511 44 E N -0.834 119.336 120.200 -0.049 0.000 2.522 44 E HA 0.271 4.620 4.350 -0.001 0.000 0.315 44 E C 0.339 176.916 176.600 -0.038 0.000 0.917 44 E CA -0.897 55.478 56.400 -0.042 0.000 0.796 44 E CB 0.880 30.553 29.700 -0.045 0.000 1.323 44 E HN 0.413 nan 8.360 nan 0.000 0.397 45 R N 4.736 125.217 120.500 -0.031 0.000 2.538 45 R HA 0.123 4.462 4.340 -0.001 0.000 0.282 45 R C -0.110 176.178 176.300 -0.019 0.000 1.009 45 R CA 0.369 56.452 56.100 -0.029 0.000 1.063 45 R CB 0.328 30.611 30.300 -0.029 0.000 0.945 45 R HN 0.472 nan 8.270 nan 0.000 0.414 46 I N 4.346 124.907 120.570 -0.014 0.000 2.472 46 I HA 0.034 4.203 4.170 -0.001 0.000 0.290 46 I C 1.020 177.136 176.117 -0.002 0.000 1.016 46 I CA 0.023 61.323 61.300 -0.000 0.000 1.348 46 I CB 1.653 39.659 38.000 0.010 0.000 1.417 46 I HN 0.737 nan 8.210 nan 0.000 0.521 47 E N 3.520 123.722 120.200 0.003 0.000 2.244 47 E HA 0.057 4.406 4.350 -0.001 0.000 0.196 47 E C 0.337 176.940 176.600 0.004 0.000 0.939 47 E CA 0.167 56.569 56.400 0.003 0.000 0.884 47 E CB 0.347 30.049 29.700 0.004 0.000 0.850 47 E HN 0.359 nan 8.360 nan 0.000 0.481 48 K N 2.209 122.612 120.400 0.004 0.000 3.192 48 K HA 0.188 4.508 4.320 -0.001 0.000 0.269 48 K C -0.666 175.925 176.600 -0.014 0.000 1.270 48 K CA 0.035 56.322 56.287 0.000 0.000 1.249 48 K CB 0.189 32.693 32.500 0.007 0.000 1.528 48 K HN -0.050 nan 8.250 nan 0.000 0.360 49 V N 1.001 120.903 119.914 -0.020 0.000 2.472 49 V HA 0.261 4.380 4.120 -0.001 0.000 0.290 49 V C 0.447 176.478 176.094 -0.105 0.000 1.037 49 V CA -0.676 61.593 62.300 -0.051 0.000 0.908 49 V CB 1.873 33.701 31.823 0.010 0.000 0.985 49 V HN 0.334 nan 8.190 nan 0.000 0.454 50 E N 2.109 122.099 120.200 -0.350 0.000 2.299 50 E HA 0.694 5.044 4.350 -0.001 0.000 0.260 50 E C -1.356 174.863 176.600 -0.634 0.000 0.944 50 E CA -0.813 55.290 56.400 -0.495 0.000 0.815 50 E CB 2.464 31.814 29.700 -0.584 0.000 1.252 50 E HN 0.987 nan 8.360 nan 0.000 0.418 51 H N -2.481 116.291 119.070 -0.497 0.000 2.946 51 H HA 0.487 5.042 4.556 -0.001 0.000 0.365 51 H C -0.707 174.568 175.328 -0.087 0.000 1.197 51 H CA -1.053 54.709 56.048 -0.476 0.000 1.131 51 H CB 1.015 30.129 29.762 -1.080 0.000 1.849 51 H HN 0.421 nan 8.280 nan 0.000 0.555 52 S N 0.403 116.181 115.700 0.130 0.000 2.634 52 S HA 0.144 4.614 4.470 -0.001 0.000 0.261 52 S C -0.303 174.357 174.600 0.099 0.000 1.271 52 S CA -0.863 57.414 58.200 0.128 0.000 0.985 52 S CB 0.502 63.811 63.200 0.183 0.000 0.968 52 S HN 0.676 nan 8.310 nan 0.000 0.568 53 D N 0.923 121.364 120.400 0.068 0.000 2.389 53 D HA 0.172 4.811 4.640 -0.001 0.000 0.247 53 D C 0.051 176.396 176.300 0.075 0.000 1.128 53 D CA -0.318 53.720 54.000 0.062 0.000 0.884 53 D CB 0.505 41.323 40.800 0.029 0.000 1.194 53 D HN 0.453 nan 8.370 nan 0.000 0.441 54 L N 2.230 123.502 121.223 0.080 0.000 2.584 54 L HA 0.022 4.361 4.340 -0.001 0.000 0.272 54 L C 0.142 177.007 176.870 -0.007 0.000 1.195 54 L CA 0.926 55.803 54.840 0.062 0.000 0.920 54 L CB -0.006 42.089 42.059 0.060 0.000 1.173 54 L HN 0.223 nan 8.230 nan 0.000 0.489 55 S N 3.951 119.523 115.700 -0.213 0.000 2.667 55 S HA 0.892 5.362 4.470 -0.001 0.000 0.292 55 S C -1.013 173.200 174.600 -0.644 0.000 1.126 55 S CA -0.543 57.355 58.200 -0.503 0.000 0.881 55 S CB 0.950 63.782 63.200 -0.614 0.000 1.132 55 S HN 0.485 nan 8.310 nan 0.000 0.492 56 F N -0.607 119.073 119.950 -0.450 0.000 2.643 56 F HA 0.838 5.365 4.527 -0.001 0.000 0.314 56 F C -0.033 175.742 175.800 -0.041 0.000 1.096 56 F CA -0.931 56.871 58.000 -0.330 0.000 0.953 56 F CB 0.761 39.520 39.000 -0.402 0.000 1.345 56 F HN 0.395 nan 8.300 nan 0.000 0.468 57 S N 0.134 115.990 115.700 0.260 0.000 2.623 57 S HA 0.300 4.770 4.470 -0.001 0.000 0.278 57 S C 0.986 175.576 174.600 -0.017 0.000 1.148 57 S CA -0.738 57.558 58.200 0.160 0.000 1.028 57 S CB 1.122 64.406 63.200 0.140 0.000 1.145 57 S HN 0.777 nan 8.310 nan 0.000 0.523 58 K N 0.713 121.054 120.400 -0.099 0.000 2.211 58 K HA -0.125 4.195 4.320 -0.001 0.000 0.203 58 K C 0.544 176.907 176.600 -0.395 0.000 1.050 58 K CA 1.554 57.696 56.287 -0.241 0.000 0.945 58 K CB -0.186 32.221 32.500 -0.156 0.000 0.732 58 K HN 0.596 nan 8.250 nan 0.000 0.451 59 D N -2.098 118.157 120.400 -0.243 0.000 2.328 59 D HA -0.075 4.565 4.640 -0.001 0.000 0.221 59 D C -0.173 176.060 176.300 -0.112 0.000 1.072 59 D CA -0.090 53.792 54.000 -0.197 0.000 0.850 59 D CB -0.475 40.290 40.800 -0.057 0.000 0.922 59 D HN 0.421 nan 8.370 nan 0.000 0.516 60 W N 0.166 121.406 121.300 -0.099 0.000 1.628 60 W HA -0.298 4.362 4.660 -0.000 0.000 0.245 60 W C 0.402 176.669 176.519 -0.420 0.000 0.995 60 W CA 0.503 57.663 57.345 -0.309 0.000 0.424 60 W CB -2.279 26.959 29.460 -0.370 0.000 2.004 60 W HN 0.170 nan 8.180 nan 0.000 1.271 61 S N 1.074 116.745 115.700 -0.047 0.000 2.564 61 S HA 0.539 5.008 4.470 -0.001 0.000 0.278 61 S C -0.144 174.286 174.600 -0.284 0.000 1.333 61 S CA -0.518 57.619 58.200 -0.105 0.000 1.048 61 S CB 0.702 63.910 63.200 0.012 0.000 0.900 61 S HN 0.083 nan 8.310 nan 0.000 0.505 62 F N 1.378 121.088 119.950 -0.400 0.000 2.368 62 F HA 0.602 5.129 4.527 -0.000 0.000 0.315 62 F C 0.228 175.668 175.800 -0.600 0.000 1.145 62 F CA -0.681 56.950 58.000 -0.615 0.000 1.095 62 F CB 0.710 39.137 39.000 -0.955 0.000 1.286 62 F HN 0.772 nan 8.300 nan 0.000 0.530 63 Y N -0.860 119.449 120.300 0.016 0.000 2.571 63 Y HA 0.831 5.381 4.550 -0.001 0.000 0.341 63 Y C -2.004 174.104 175.900 0.347 0.000 1.076 63 Y CA -1.936 56.275 58.100 0.185 0.000 1.029 63 Y CB 0.947 39.477 38.460 0.116 0.000 1.308 63 Y HN 0.490 nan 8.280 nan 0.000 0.461 64 L N 2.805 124.396 121.223 0.612 0.000 2.415 64 L HA 0.640 4.980 4.340 -0.001 0.000 0.256 64 L C -1.693 175.504 176.870 0.546 0.000 1.010 64 L CA -1.197 53.935 54.840 0.486 0.000 0.826 64 L CB 2.719 44.989 42.059 0.351 0.000 1.405 64 L HN 0.759 nan 8.230 nan 0.000 0.410 65 L N 1.084 122.562 121.223 0.425 0.000 2.349 65 L HA 0.535 4.875 4.340 -0.001 0.000 0.278 65 L C -1.546 175.506 176.870 0.304 0.000 0.996 65 L CA 0.071 55.181 54.840 0.450 0.000 0.825 65 L CB 1.170 43.450 42.059 0.367 0.000 1.243 65 L HN 0.288 nan 8.230 nan 0.000 0.412 66 Y N 5.274 125.740 120.300 0.277 0.000 2.342 66 Y HA 0.616 5.165 4.550 -0.001 0.000 0.334 66 Y C -0.709 175.282 175.900 0.152 0.000 1.067 66 Y CA -0.216 57.970 58.100 0.143 0.000 1.128 66 Y CB 1.445 39.924 38.460 0.032 0.000 1.200 66 Y HN 0.603 nan 8.280 nan 0.000 0.464 67 Y N -0.684 119.705 120.300 0.149 0.000 2.544 67 Y HA 0.746 5.295 4.550 -0.001 0.000 0.342 67 Y C -0.924 175.059 175.900 0.139 0.000 1.062 67 Y CA -1.221 56.938 58.100 0.097 0.000 1.023 67 Y CB 1.870 40.383 38.460 0.088 0.000 1.308 67 Y HN 0.476 nan 8.280 nan 0.000 0.457 68 T N 1.480 116.155 114.554 0.201 0.000 2.952 68 T HA 0.276 4.625 4.350 -0.001 0.000 0.305 68 T C -1.388 173.312 174.700 0.001 0.000 1.064 68 T CA -0.619 61.532 62.100 0.086 0.000 1.008 68 T CB 1.344 70.189 68.868 -0.039 0.000 1.078 68 T HN 0.903 nan 8.240 nan 0.000 0.459 69 E N 4.179 124.256 120.200 -0.205 0.000 2.376 69 E HA 0.503 4.852 4.350 -0.001 0.000 0.266 69 E C -0.624 175.904 176.600 -0.121 0.000 1.009 69 E CA -0.240 55.811 56.400 -0.582 0.000 0.902 69 E CB 0.236 29.572 29.700 -0.607 0.000 0.972 69 E HN 0.521 nan 8.360 nan 0.000 0.439 70 F N 0.652 120.366 119.950 -0.394 0.000 2.711 70 F HA 0.602 5.128 4.527 -0.001 0.000 0.313 70 F C -1.399 174.268 175.800 -0.221 0.000 1.141 70 F CA -1.003 56.839 58.000 -0.263 0.000 0.941 70 F CB 1.763 40.562 39.000 -0.336 0.000 1.349 70 F HN 0.162 nan 8.300 nan 0.000 0.464 71 T N 2.850 117.090 114.554 -0.523 0.000 2.890 71 T HA 0.441 4.791 4.350 -0.001 0.000 0.295 71 T C -2.832 171.602 174.700 -0.444 0.000 0.993 71 T CA -1.236 60.536 62.100 -0.547 0.000 0.979 71 T CB 1.591 70.326 68.868 -0.223 0.000 0.967 71 T HN 0.348 nan 8.240 nan 0.000 0.441 72 P HA 0.309 nan 4.420 nan 0.000 0.269 72 P C -0.254 177.085 177.300 0.066 0.000 1.215 72 P CA -0.220 62.833 63.100 -0.078 0.000 0.780 72 P CB 0.489 32.220 31.700 0.052 0.000 0.898 73 T N -2.936 111.737 114.554 0.199 0.000 2.883 73 T HA 0.285 4.634 4.350 -0.001 0.000 0.296 73 T C 0.940 175.729 174.700 0.148 0.000 1.117 73 T CA -0.755 61.427 62.100 0.137 0.000 1.006 73 T CB 1.595 70.539 68.868 0.127 0.000 1.191 73 T HN 0.425 nan 8.240 nan 0.000 0.508 74 E N 0.632 120.888 120.200 0.093 0.000 2.097 74 E HA -0.207 4.143 4.350 -0.001 0.000 0.196 74 E C 1.402 178.051 176.600 0.081 0.000 1.000 74 E CA 1.451 57.895 56.400 0.073 0.000 0.804 74 E CB 0.001 29.728 29.700 0.045 0.000 0.740 74 E HN 0.677 nan 8.360 nan 0.000 0.454 75 K N -0.121 120.331 120.400 0.086 0.000 2.335 75 K HA 0.088 4.408 4.320 -0.001 0.000 0.195 75 K C 0.137 176.787 176.600 0.085 0.000 1.058 75 K CA -0.116 56.212 56.287 0.069 0.000 0.988 75 K CB 0.388 32.916 32.500 0.046 0.000 0.880 75 K HN 0.010 nan 8.250 nan 0.000 0.513 76 D N 2.688 123.166 120.400 0.130 0.000 2.414 76 D HA 0.053 4.693 4.640 -0.001 0.000 0.242 76 D C -0.319 176.058 176.300 0.129 0.000 1.129 76 D CA 0.600 54.659 54.000 0.099 0.000 0.885 76 D CB 0.757 41.660 40.800 0.170 0.000 1.198 76 D HN 0.060 nan 8.370 nan 0.000 0.437 77 E N 0.893 121.052 120.200 -0.068 0.000 2.207 77 E HA 0.443 4.793 4.350 -0.001 0.000 0.270 77 E C -0.913 175.562 176.600 -0.209 0.000 0.927 77 E CA -0.711 55.698 56.400 0.016 0.000 0.799 77 E CB 1.575 31.279 29.700 0.008 0.000 1.172 77 E HN 0.333 nan 8.360 nan 0.000 0.404 78 Y N 0.100 120.553 120.300 0.255 0.000 2.492 78 Y HA 0.679 5.228 4.550 -0.001 0.000 0.346 78 Y C -0.172 175.822 175.900 0.157 0.000 0.997 78 Y CA -0.673 57.526 58.100 0.164 0.000 1.025 78 Y CB 2.409 40.931 38.460 0.104 0.000 1.263 78 Y HN 0.638 nan 8.280 nan 0.000 0.454 79 A N 0.629 123.562 122.820 0.188 0.000 2.599 79 A HA 0.707 5.027 4.320 -0.001 0.000 0.290 79 A C -1.944 175.665 177.584 0.043 0.000 1.101 79 A CA -0.756 51.356 52.037 0.125 0.000 0.674 79 A CB 1.215 20.266 19.000 0.084 0.000 1.277 79 A HN 0.838 nan 8.150 nan 0.000 0.419 80 c N 0.738 119.354 118.600 0.027 0.000 2.340 80 c HA 0.797 5.367 4.570 -0.001 0.000 0.323 80 c C -0.012 174.053 174.090 -0.042 0.000 1.260 80 c CA -0.464 55.848 56.329 -0.027 0.000 1.464 80 c CB 0.114 42.612 42.510 -0.019 0.000 2.156 80 c HN 0.884 nan 8.230 nan 0.000 0.476 81 R N 4.690 125.144 120.500 -0.077 0.000 2.294 81 R HA 0.750 5.090 4.340 -0.001 0.000 0.319 81 R C -1.519 174.705 176.300 -0.127 0.000 0.984 81 R CA -0.269 55.783 56.100 -0.081 0.000 0.861 81 R CB 1.099 31.357 30.300 -0.070 0.000 1.104 81 R HN 0.655 nan 8.270 nan 0.000 0.451 82 V N 4.563 124.413 119.914 -0.108 0.000 2.483 82 V HA 0.315 4.434 4.120 -0.001 0.000 0.297 82 V C -0.735 175.304 176.094 -0.091 0.000 1.027 82 V CA -0.966 61.251 62.300 -0.138 0.000 0.855 82 V CB 1.690 33.428 31.823 -0.142 0.000 0.995 82 V HN 0.771 nan 8.190 nan 0.000 0.424 83 N N 2.651 121.294 118.700 -0.094 0.000 2.361 83 N HA 0.576 5.316 4.740 -0.001 0.000 0.302 83 N C -1.093 174.423 175.510 0.010 0.000 1.074 83 N CA -0.399 52.625 53.050 -0.042 0.000 0.850 83 N CB 1.405 39.861 38.487 -0.052 0.000 1.228 83 N HN 0.879 nan 8.380 nan 0.000 0.491 84 H N 1.832 120.850 119.070 -0.086 0.000 3.042 84 H HA 0.155 4.711 4.556 -0.001 0.000 0.346 84 H C 0.039 175.354 175.328 -0.022 0.000 1.294 84 H CA -0.570 55.437 56.048 -0.070 0.000 1.141 84 H CB 1.573 31.289 29.762 -0.077 0.000 1.872 84 H HN 0.323 nan 8.280 nan 0.000 0.541 85 V N 2.729 122.376 119.914 -0.445 0.000 2.453 85 V HA -0.224 3.896 4.120 -0.001 0.000 0.252 85 V C 1.939 178.013 176.094 -0.034 0.000 1.068 85 V CA 3.045 65.215 62.300 -0.217 0.000 1.070 85 V CB -0.568 31.106 31.823 -0.250 0.000 0.664 85 V HN 0.888 nan 8.190 nan 0.000 0.461 86 T N -2.128 112.497 114.554 0.118 0.000 3.148 86 T HA 0.237 4.586 4.350 -0.001 0.000 0.253 86 T C 0.423 175.194 174.700 0.119 0.000 1.134 86 T CA 0.059 62.261 62.100 0.170 0.000 1.051 86 T CB -0.367 68.669 68.868 0.281 0.000 0.959 86 T HN 0.357 nan 8.240 nan 0.000 0.525 87 L N 2.200 123.481 121.223 0.098 0.000 2.313 87 L HA 0.416 4.755 4.340 -0.001 0.000 0.283 87 L C 1.261 178.148 176.870 0.028 0.000 1.013 87 L CA -0.792 54.083 54.840 0.058 0.000 0.816 87 L CB 1.818 43.910 42.059 0.054 0.000 1.236 87 L HN 0.138 nan 8.230 nan 0.000 0.419 88 S N 1.582 117.295 115.700 0.022 0.000 2.607 88 S HA 0.028 4.497 4.470 -0.001 0.000 0.224 88 S C 0.259 174.861 174.600 0.004 0.000 0.969 88 S CA -0.001 58.206 58.200 0.010 0.000 0.927 88 S CB -0.295 62.912 63.200 0.011 0.000 0.772 88 S HN 0.759 nan 8.310 nan 0.000 0.533 89 Q N -1.912 117.891 119.800 0.004 0.000 2.736 89 Q HA 0.458 4.798 4.340 -0.001 0.000 0.273 89 Q C -3.588 172.409 176.000 -0.005 0.000 0.948 89 Q CA -1.764 54.037 55.803 -0.004 0.000 0.854 89 Q CB -0.236 28.500 28.738 -0.003 0.000 1.569 89 Q HN -0.072 nan 8.270 nan 0.000 0.405 90 P HA -0.050 nan 4.420 nan 0.000 0.260 90 P C -1.226 176.063 177.300 -0.018 0.000 1.172 90 P CA 0.249 63.335 63.100 -0.024 0.000 0.760 90 P CB 0.420 32.101 31.700 -0.033 0.000 0.773 91 K N 3.791 124.179 120.400 -0.020 0.000 2.156 91 K HA 0.450 4.769 4.320 -0.001 0.000 0.271 91 K C -0.731 175.860 176.600 -0.016 0.000 0.995 91 K CA -0.600 55.680 56.287 -0.011 0.000 0.890 91 K CB 0.390 32.886 32.500 -0.006 0.000 1.073 91 K HN 0.317 nan 8.250 nan 0.000 0.454 92 I N 4.136 124.704 120.570 -0.003 0.000 2.389 92 I HA 0.240 4.410 4.170 -0.001 0.000 0.288 92 I C -0.945 175.186 176.117 0.022 0.000 0.999 92 I CA -1.042 60.260 61.300 0.003 0.000 1.129 92 I CB 1.972 39.974 38.000 0.003 0.000 1.288 92 I HN 0.200 nan 8.210 nan 0.000 0.444 93 V N 5.969 125.903 119.914 0.034 0.000 2.378 93 V HA 0.355 4.475 4.120 -0.001 0.000 0.288 93 V C 0.132 176.285 176.094 0.098 0.000 1.016 93 V CA -0.867 61.471 62.300 0.064 0.000 0.840 93 V CB 1.306 33.173 31.823 0.073 0.000 0.994 93 V HN 0.641 nan 8.190 nan 0.000 0.431 94 K N 3.065 123.529 120.400 0.107 0.000 2.154 94 K HA 0.225 4.545 4.320 -0.001 0.000 0.264 94 K C -0.761 175.977 176.600 0.231 0.000 1.008 94 K CA -0.615 55.762 56.287 0.150 0.000 0.937 94 K CB 0.914 33.477 32.500 0.106 0.000 1.002 94 K HN 0.691 nan 8.250 nan 0.000 0.469 95 W N 4.961 126.311 121.300 0.084 0.000 2.387 95 W HA 0.143 4.803 4.660 -0.001 0.000 0.310 95 W C -0.764 175.820 176.519 0.107 0.000 1.181 95 W CA -0.604 56.801 57.345 0.100 0.000 1.333 95 W CB 0.337 29.861 29.460 0.106 0.000 1.286 95 W HN 0.438 nan 8.180 nan 0.000 0.455 96 D N 5.252 125.539 120.400 -0.188 0.000 2.274 96 D HA 0.127 4.767 4.640 -0.001 0.000 0.239 96 D C 1.278 177.201 176.300 -0.628 0.000 1.104 96 D CA -0.320 53.469 54.000 -0.351 0.000 0.840 96 D CB 1.059 41.784 40.800 -0.124 0.000 1.100 96 D HN 0.658 nan 8.370 nan 0.000 0.477 97 R N 2.687 122.674 120.500 -0.855 0.000 2.254 97 R HA 0.077 4.416 4.340 -0.001 0.000 0.195 97 R C 1.062 177.217 176.300 -0.242 0.000 0.957 97 R CA 0.069 55.662 56.100 -0.844 0.000 1.024 97 R CB 0.026 29.641 30.300 -1.140 0.000 0.952 97 R HN 0.187 nan 8.270 nan 0.000 0.484 98 D N 0.859 121.147 120.400 -0.186 0.000 2.120 98 D HA -0.158 4.481 4.640 -0.001 0.000 0.191 98 D C 0.771 177.064 176.300 -0.011 0.000 0.994 98 D CA 1.644 55.599 54.000 -0.075 0.000 0.838 98 D CB 0.145 40.906 40.800 -0.065 0.000 0.976 98 D HN 0.256 nan 8.370 nan 0.000 0.447 99 M N 0.000 119.601 119.600 0.001 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 99 M CB 0.000 32.600 32.600 0.000 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411