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 1xk4_1_K DATA FIRST_RESID 4 DATA SEQUENCE KMSQLERNIE TIINTFHQYS VKLGHPDTLN QGEFKELVRK DLQNFLKKEN DATA SEQUENCE KNEKVIEHIM EDLDTNADKQ LSFEEFIMLM ARLTWASHEK MH 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.603 176.600 0.005 0.000 0.988 4 K CA 0.000 56.289 56.287 0.004 0.000 0.838 4 K CB 0.000 32.501 32.500 0.002 0.000 1.064 5 M N 3.445 123.048 119.600 0.005 0.000 2.269 5 M HA -0.007 4.473 4.480 0.000 0.000 0.350 5 M C 0.667 176.974 176.300 0.010 0.000 1.429 5 M CA 0.352 55.657 55.300 0.007 0.000 1.063 5 M CB 0.668 33.272 32.600 0.007 0.000 1.841 5 M HN 0.219 nan 8.290 nan 0.000 0.455 6 S N 2.683 118.390 115.700 0.012 0.000 2.608 6 S HA 0.021 4.491 4.470 0.000 0.000 0.261 6 S C 0.762 175.373 174.600 0.019 0.000 1.314 6 S CA -0.528 57.681 58.200 0.015 0.000 0.992 6 S CB 1.118 64.328 63.200 0.016 0.000 0.935 6 S HN 0.866 nan 8.310 nan 0.000 0.564 7 Q N -0.450 119.363 119.800 0.021 0.000 2.096 7 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 7 Q C 1.865 177.884 176.000 0.031 0.000 0.982 7 Q CA 1.580 57.399 55.803 0.025 0.000 0.850 7 Q CB -0.302 28.451 28.738 0.026 0.000 0.901 7 Q HN 0.767 nan 8.270 nan 0.000 0.422 8 L N 1.000 122.242 121.223 0.031 0.000 2.056 8 L HA -0.115 4.225 4.340 0.000 0.000 0.207 8 L C 1.822 178.715 176.870 0.038 0.000 1.078 8 L CA 1.866 56.727 54.840 0.036 0.000 0.749 8 L CB -0.355 41.724 42.059 0.034 0.000 0.901 8 L HN 0.231 nan 8.230 nan 0.000 0.433 9 E N -0.798 119.420 120.200 0.029 0.000 2.077 9 E HA -0.228 4.122 4.350 0.000 0.000 0.193 9 E C 2.282 178.900 176.600 0.029 0.000 0.989 9 E CA 1.235 57.650 56.400 0.026 0.000 0.800 9 E CB -0.093 29.616 29.700 0.016 0.000 0.746 9 E HN 0.460 nan 8.360 nan 0.000 0.452 10 R N 0.586 121.103 120.500 0.029 0.000 2.081 10 R HA -0.089 4.251 4.340 0.000 0.000 0.235 10 R C 2.070 178.397 176.300 0.045 0.000 1.131 10 R CA 1.254 57.373 56.100 0.031 0.000 0.960 10 R CB -0.236 30.080 30.300 0.027 0.000 0.856 10 R HN 0.162 nan 8.270 nan 0.000 0.436 11 N N 0.947 119.677 118.700 0.050 0.000 2.120 11 N HA -0.133 4.607 4.740 0.000 0.000 0.188 11 N C 1.896 177.458 175.510 0.086 0.000 1.024 11 N CA 1.225 54.314 53.050 0.065 0.000 0.852 11 N CB -0.232 38.294 38.487 0.064 0.000 1.003 11 N HN 0.218 nan 8.380 nan 0.000 0.424 12 I N 1.364 121.983 120.570 0.082 0.000 2.226 12 I HA -0.230 3.940 4.170 0.000 0.000 0.245 12 I C 2.474 178.651 176.117 0.101 0.000 1.100 12 I CA 1.029 62.392 61.300 0.106 0.000 1.374 12 I CB -0.215 37.836 38.000 0.085 0.000 1.057 12 I HN 0.230 nan 8.210 nan 0.000 0.413 13 E N 0.625 120.861 120.200 0.061 0.000 2.085 13 E HA -0.241 4.109 4.350 0.000 0.000 0.194 13 E C 2.032 178.678 176.600 0.075 0.000 0.994 13 E CA 2.012 58.438 56.400 0.043 0.000 0.801 13 E CB 0.041 29.754 29.700 0.021 0.000 0.743 13 E HN 0.410 nan 8.360 nan 0.000 0.453 14 T N 1.271 115.878 114.554 0.088 0.000 2.720 14 T HA -0.155 4.195 4.350 0.000 0.000 0.268 14 T C 1.894 176.697 174.700 0.172 0.000 1.037 14 T CA 1.505 63.669 62.100 0.107 0.000 1.144 14 T CB -0.216 68.704 68.868 0.087 0.000 0.864 14 T HN 0.206 nan 8.240 nan 0.000 0.444 15 I N 0.563 121.261 120.570 0.213 0.000 2.127 15 I HA -0.162 4.008 4.170 0.000 0.000 0.241 15 I C 2.305 178.684 176.117 0.437 0.000 1.075 15 I CA 1.455 62.964 61.300 0.348 0.000 1.334 15 I CB -0.470 37.749 38.000 0.366 0.000 1.040 15 I HN 0.206 nan 8.210 nan 0.000 0.405 16 I N 0.916 121.670 120.570 0.307 0.000 2.208 16 I HA -0.307 3.863 4.170 0.000 0.000 0.245 16 I C 2.109 178.366 176.117 0.233 0.000 1.097 16 I CA 1.452 62.856 61.300 0.173 0.000 1.363 16 I CB -0.498 37.444 38.000 -0.097 0.000 1.051 16 I HN 0.314 nan 8.210 nan 0.000 0.413 17 N N 0.061 118.866 118.700 0.175 0.000 2.331 17 N HA -0.092 4.648 4.740 0.000 0.000 0.180 17 N C 1.802 177.437 175.510 0.209 0.000 1.019 17 N CA 1.316 54.462 53.050 0.161 0.000 0.881 17 N CB -0.454 38.083 38.487 0.084 0.000 0.972 17 N HN 0.294 nan 8.380 nan 0.000 0.435 18 T N 0.711 115.410 114.554 0.243 0.000 2.674 18 T HA -0.098 4.252 4.350 0.000 0.000 0.265 18 T C 1.650 176.550 174.700 0.333 0.000 1.039 18 T CA 0.740 63.005 62.100 0.274 0.000 1.150 18 T CB -0.532 68.516 68.868 0.299 0.000 0.864 18 T HN 0.221 nan 8.240 nan 0.000 0.427 19 F N 1.453 121.503 119.950 0.168 0.000 2.091 19 F HA -0.241 4.286 4.527 0.000 0.000 0.299 19 F C 2.420 178.279 175.800 0.099 0.000 1.103 19 F CA 2.103 60.113 58.000 0.017 0.000 1.228 19 F CB -0.425 38.607 39.000 0.054 0.000 0.984 19 F HN 0.272 nan 8.300 nan 0.000 0.477 20 H N -0.345 118.872 119.070 0.244 0.000 2.353 20 H HA -0.187 4.369 4.556 0.000 0.000 0.300 20 H C 2.280 177.576 175.328 -0.053 0.000 1.090 20 H CA 2.019 58.121 56.048 0.089 0.000 1.327 20 H CB -0.382 29.444 29.762 0.107 0.000 1.383 20 H HN 0.332 nan 8.280 nan 0.000 0.508 21 Q N -0.187 119.575 119.800 -0.063 0.000 2.173 21 Q HA -0.206 4.134 4.340 0.000 0.000 0.208 21 Q C 1.402 177.100 176.000 -0.504 0.000 0.989 21 Q CA 2.157 57.774 55.803 -0.310 0.000 0.872 21 Q CB -0.462 28.036 28.738 -0.401 0.000 0.909 21 Q HN 0.724 nan 8.270 nan 0.000 0.420 22 Y N -0.978 119.200 120.300 -0.203 0.000 2.343 22 Y HA 0.074 4.624 4.550 -0.000 0.000 0.294 22 Y C 2.609 178.332 175.900 -0.294 0.000 1.122 22 Y CA 0.730 58.695 58.100 -0.225 0.000 1.173 22 Y CB -0.327 38.004 38.460 -0.215 0.000 1.077 22 Y HN 0.266 nan 8.280 nan 0.000 0.542 23 S N -0.650 114.873 115.700 -0.295 0.000 2.399 23 S HA -0.154 4.316 4.470 0.000 0.000 0.231 23 S C 1.902 176.370 174.600 -0.220 0.000 1.022 23 S CA 1.171 59.168 58.200 -0.339 0.000 0.983 23 S CB -0.917 61.947 63.200 -0.560 0.000 0.803 23 S HN 0.245 nan 8.310 nan 0.000 0.480 24 V N 1.371 121.106 119.914 -0.299 0.000 3.573 24 V HA 0.141 4.261 4.120 0.000 0.000 0.270 24 V C 1.989 177.986 176.094 -0.162 0.000 1.221 24 V CA 0.856 63.004 62.300 -0.252 0.000 1.163 24 V CB -0.656 30.917 31.823 -0.417 0.000 0.847 24 V HN 0.466 nan 8.190 nan 0.000 0.468 25 K N -0.145 120.171 120.400 -0.140 0.000 2.211 25 K HA 0.112 4.432 4.320 0.000 0.000 0.203 25 K C 0.299 176.861 176.600 -0.063 0.000 1.050 25 K CA 0.787 57.018 56.287 -0.093 0.000 0.945 25 K CB 0.269 32.731 32.500 -0.064 0.000 0.732 25 K HN 0.322 nan 8.250 nan 0.000 0.451 26 L N -1.617 119.571 121.223 -0.058 0.000 2.724 26 L HA 0.219 4.559 4.340 0.000 0.000 0.258 26 L C -0.160 176.686 176.870 -0.040 0.000 0.967 26 L CA -0.323 54.492 54.840 -0.043 0.000 0.891 26 L CB 1.920 43.964 42.059 -0.025 0.000 1.456 26 L HN 0.453 nan 8.230 nan 0.000 0.416 27 G N 1.045 109.812 108.800 -0.055 0.000 2.598 27 G HA2 -0.204 3.756 3.960 0.000 0.000 0.244 27 G HA3 -0.204 3.756 3.960 0.000 0.000 0.244 27 G C -0.264 174.571 174.900 -0.107 0.000 1.302 27 G CA -0.248 44.808 45.100 -0.073 0.000 0.903 27 G HN 0.773 nan 8.290 nan 0.000 0.575 28 H N 2.095 121.162 119.070 -0.006 0.000 3.070 28 H HA 0.138 4.694 4.556 0.000 0.000 0.313 28 H C -1.065 174.259 175.328 -0.006 0.000 0.997 28 H CA 0.089 56.140 56.048 0.005 0.000 1.438 28 H CB 1.100 30.875 29.762 0.022 0.000 1.455 28 H HN 0.317 nan 8.280 nan 0.000 0.575 29 P HA -0.077 nan 4.420 nan 0.000 0.229 29 P C 0.784 178.120 177.300 0.060 0.000 1.160 29 P CA 0.985 64.101 63.100 0.027 0.000 0.777 29 P CB 0.452 32.169 31.700 0.028 0.000 0.814 30 D N -0.247 120.241 120.400 0.148 0.000 2.462 30 D HA 0.057 4.697 4.640 0.000 0.000 0.221 30 D C -0.066 176.432 176.300 0.331 0.000 1.173 30 D CA 0.071 54.222 54.000 0.251 0.000 0.831 30 D CB 0.167 41.110 40.800 0.238 0.000 1.001 30 D HN 0.086 nan 8.370 nan 0.000 0.499 31 T N -2.398 112.262 114.554 0.175 0.000 2.916 31 T HA 0.589 4.939 4.350 0.000 0.000 0.292 31 T C -0.180 174.470 174.700 -0.082 0.000 1.055 31 T CA -0.933 61.260 62.100 0.155 0.000 1.009 31 T CB 1.409 70.346 68.868 0.116 0.000 1.118 31 T HN -0.047 nan 8.240 nan 0.000 0.497 32 L N 3.477 124.619 121.223 -0.134 0.000 2.265 32 L HA 0.416 4.756 4.340 0.000 0.000 0.288 32 L C 0.627 177.488 176.870 -0.015 0.000 1.058 32 L CA -1.043 53.710 54.840 -0.146 0.000 0.809 32 L CB 0.532 42.508 42.059 -0.139 0.000 1.179 32 L HN 0.801 nan 8.230 nan 0.000 0.429 33 N N 1.906 120.610 118.700 0.006 0.000 2.322 33 N HA 0.004 4.744 4.740 0.000 0.000 0.270 33 N C 0.571 176.116 175.510 0.058 0.000 1.286 33 N CA -0.477 52.592 53.050 0.032 0.000 0.948 33 N CB 0.393 38.904 38.487 0.040 0.000 1.164 33 N HN 0.593 nan 8.380 nan 0.000 0.551 34 Q N -0.937 118.898 119.800 0.059 0.000 2.050 34 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 34 Q C 1.795 177.864 176.000 0.115 0.000 0.980 34 Q CA 2.024 57.887 55.803 0.099 0.000 0.840 34 Q CB -0.846 27.934 28.738 0.069 0.000 0.898 34 Q HN 0.842 nan 8.270 nan 0.000 0.424 35 G N 0.286 109.125 108.800 0.065 0.000 2.440 35 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 35 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 35 G C 1.034 175.950 174.900 0.026 0.000 1.154 35 G CA 1.027 46.153 45.100 0.042 0.000 0.767 35 G HN 0.456 nan 8.290 nan 0.000 0.552 36 E N -0.688 119.532 120.200 0.032 0.000 2.107 36 E HA 0.012 4.362 4.350 0.000 0.000 0.191 36 E C 2.007 178.560 176.600 -0.078 0.000 0.982 36 E CA 0.351 56.749 56.400 -0.003 0.000 0.809 36 E CB -0.184 29.514 29.700 -0.003 0.000 0.756 36 E HN 0.422 nan 8.360 nan 0.000 0.459 37 F N 2.247 122.119 119.950 -0.130 0.000 2.102 37 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 37 F C 1.846 177.580 175.800 -0.111 0.000 1.105 37 F CA 1.536 59.472 58.000 -0.106 0.000 1.239 37 F CB 0.047 39.037 39.000 -0.017 0.000 0.991 37 F HN -0.217 nan 8.300 nan 0.000 0.474 38 K N -0.005 120.340 120.400 -0.091 0.000 2.063 38 K HA -0.238 4.082 4.320 0.000 0.000 0.208 38 K C 2.149 178.604 176.600 -0.242 0.000 1.048 38 K CA 1.892 58.078 56.287 -0.168 0.000 0.928 38 K CB -0.336 32.150 32.500 -0.024 0.000 0.713 38 K HN 0.395 nan 8.250 nan 0.000 0.442 39 E N 0.995 121.054 120.200 -0.235 0.000 2.047 39 E HA -0.170 4.180 4.350 0.000 0.000 0.191 39 E C 2.066 178.358 176.600 -0.515 0.000 0.987 39 E CA 0.728 56.974 56.400 -0.257 0.000 0.799 39 E CB -0.015 29.613 29.700 -0.120 0.000 0.752 39 E HN 0.203 nan 8.360 nan 0.000 0.449 40 L N 0.409 121.081 121.223 -0.919 0.000 1.990 40 L HA -0.224 4.116 4.340 0.000 0.000 0.213 40 L C 2.308 178.902 176.870 -0.459 0.000 1.072 40 L CA 1.273 55.533 54.840 -0.966 0.000 0.755 40 L CB -0.198 41.363 42.059 -0.830 0.000 0.889 40 L HN 0.068 nan 8.230 nan 0.000 0.432 41 V N 0.084 119.708 119.914 -0.483 0.000 2.407 41 V HA -0.296 3.824 4.120 0.000 0.000 0.248 41 V C 2.691 178.656 176.094 -0.215 0.000 1.055 41 V CA 2.221 64.308 62.300 -0.355 0.000 1.049 41 V CB -0.887 30.628 31.823 -0.513 0.000 0.662 41 V HN 0.542 nan 8.190 nan 0.000 0.455 42 R N 0.086 120.462 120.500 -0.206 0.000 2.092 42 R HA -0.130 4.210 4.340 0.000 0.000 0.231 42 R C 2.226 178.478 176.300 -0.081 0.000 1.119 42 R CA 1.449 57.479 56.100 -0.116 0.000 0.970 42 R CB 0.001 30.244 30.300 -0.095 0.000 0.864 42 R HN 0.471 nan 8.270 nan 0.000 0.440 43 K N -0.435 119.911 120.400 -0.090 0.000 2.161 43 K HA 0.039 4.359 4.320 0.000 0.000 0.205 43 K C 1.274 177.856 176.600 -0.031 0.000 1.035 43 K CA 0.820 57.090 56.287 -0.029 0.000 0.970 43 K CB 0.207 32.728 32.500 0.036 0.000 0.866 43 K HN 0.184 nan 8.250 nan 0.000 0.461 44 D N 0.724 121.097 120.400 -0.044 0.000 2.349 44 D HA 0.030 4.670 4.640 0.000 0.000 0.215 44 D C 0.897 177.147 176.300 -0.083 0.000 1.016 44 D CA 0.664 54.647 54.000 -0.027 0.000 0.870 44 D CB 0.548 41.374 40.800 0.044 0.000 0.917 44 D HN 0.110 nan 8.370 nan 0.000 0.524 45 L N 1.237 122.406 121.223 -0.090 0.000 3.288 45 L HA 0.118 4.458 4.340 0.000 0.000 0.293 45 L C 1.928 178.774 176.870 -0.039 0.000 1.294 45 L CA -0.115 54.673 54.840 -0.086 0.000 1.006 45 L CB 0.535 42.568 42.059 -0.044 0.000 1.407 45 L HN -0.145 nan 8.230 nan 0.000 0.592 46 Q N -0.684 119.087 119.800 -0.047 0.000 2.226 46 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 46 Q C 0.938 176.949 176.000 0.018 0.000 0.975 46 Q CA 1.530 57.323 55.803 -0.018 0.000 0.866 46 Q CB -0.037 28.688 28.738 -0.021 0.000 0.915 46 Q HN 0.529 nan 8.270 nan 0.000 0.440 47 N N 0.252 118.971 118.700 0.032 0.000 2.333 47 N HA 0.043 4.783 4.740 0.000 0.000 0.183 47 N C 1.734 177.399 175.510 0.258 0.000 1.030 47 N CA 0.797 53.917 53.050 0.117 0.000 0.867 47 N CB -0.366 38.194 38.487 0.121 0.000 1.027 47 N HN 0.256 nan 8.380 nan 0.000 0.435 48 F N 1.154 121.099 119.950 -0.008 0.000 2.216 48 F HA 0.008 4.535 4.527 0.000 0.000 0.300 48 F C 1.401 177.197 175.800 -0.007 0.000 1.085 48 F CA 0.517 58.513 58.000 -0.007 0.000 1.326 48 F CB 0.225 39.222 39.000 -0.005 0.000 1.027 48 F HN -0.092 nan 8.300 nan 0.000 0.497 49 L N -0.006 121.325 121.223 0.180 0.000 3.141 49 L HA 0.109 4.449 4.340 0.000 0.000 0.267 49 L C 1.577 178.479 176.870 0.054 0.000 1.281 49 L CA -0.129 54.765 54.840 0.090 0.000 1.037 49 L CB 0.197 42.290 42.059 0.058 0.000 1.407 49 L HN -0.011 nan 8.230 nan 0.000 0.566 50 K N 1.224 121.661 120.400 0.062 0.000 2.020 50 K HA -0.255 4.065 4.320 0.000 0.000 0.212 50 K C 2.050 178.666 176.600 0.027 0.000 1.050 50 K CA 1.780 58.091 56.287 0.039 0.000 0.929 50 K CB 0.169 32.695 32.500 0.044 0.000 0.714 50 K HN 0.227 nan 8.250 nan 0.000 0.443 51 K N 0.423 120.840 120.400 0.028 0.000 2.026 51 K HA -0.185 4.135 4.320 0.000 0.000 0.208 51 K C 1.823 178.437 176.600 0.023 0.000 1.048 51 K CA 1.953 58.253 56.287 0.021 0.000 0.929 51 K CB 0.022 32.533 32.500 0.019 0.000 0.713 51 K HN 0.111 nan 8.250 nan 0.000 0.439 52 E N 0.788 121.006 120.200 0.030 0.000 2.110 52 E HA -0.125 4.225 4.350 0.000 0.000 0.193 52 E C 1.695 178.311 176.600 0.026 0.000 0.988 52 E CA 0.966 57.387 56.400 0.035 0.000 0.804 52 E CB -0.139 29.590 29.700 0.049 0.000 0.745 52 E HN 0.302 nan 8.360 nan 0.000 0.458 53 N N 0.567 119.275 118.700 0.013 0.000 2.443 53 N HA -0.118 4.622 4.740 0.000 0.000 0.184 53 N C 1.014 176.526 175.510 0.004 0.000 1.037 53 N CA 0.721 53.770 53.050 -0.001 0.000 0.896 53 N CB 0.061 38.541 38.487 -0.012 0.000 0.959 53 N HN 0.211 nan 8.380 nan 0.000 0.442 54 K N 0.014 120.420 120.400 0.010 0.000 2.365 54 K HA -0.011 4.309 4.320 0.000 0.000 0.199 54 K C 0.280 176.888 176.600 0.013 0.000 1.045 54 K CA 0.338 56.631 56.287 0.010 0.000 0.962 54 K CB 0.129 32.636 32.500 0.011 0.000 0.759 54 K HN 0.006 nan 8.250 nan 0.000 0.469 55 N N 0.923 119.633 118.700 0.018 0.000 2.540 55 N HA -0.001 4.739 4.740 0.000 0.000 0.275 55 N C -0.053 175.476 175.510 0.032 0.000 1.053 55 N CA -0.131 52.932 53.050 0.022 0.000 0.876 55 N CB 1.570 40.070 38.487 0.023 0.000 1.284 55 N HN -0.003 nan 8.380 nan 0.000 0.518 56 E N 2.718 122.936 120.200 0.029 0.000 2.160 56 E HA -0.173 4.177 4.350 0.000 0.000 0.195 56 E C 0.651 177.286 176.600 0.059 0.000 0.991 56 E CA 1.413 57.836 56.400 0.038 0.000 0.810 56 E CB 0.331 30.049 29.700 0.031 0.000 0.742 56 E HN 0.526 nan 8.360 nan 0.000 0.466 57 K N -0.236 120.195 120.400 0.052 0.000 2.217 57 K HA -0.068 4.252 4.320 0.000 0.000 0.202 57 K C 2.056 178.711 176.600 0.091 0.000 1.051 57 K CA 0.971 57.297 56.287 0.063 0.000 0.952 57 K CB 0.187 32.710 32.500 0.039 0.000 0.736 57 K HN 0.039 nan 8.250 nan 0.000 0.453 58 V N 1.886 121.848 119.914 0.080 0.000 2.295 58 V HA -0.252 3.868 4.120 0.000 0.000 0.246 58 V C 2.182 178.367 176.094 0.151 0.000 1.049 58 V CA 1.396 63.760 62.300 0.106 0.000 1.024 58 V CB -0.379 31.488 31.823 0.073 0.000 0.648 58 V HN 0.248 nan 8.190 nan 0.000 0.447 59 I N 0.266 120.914 120.570 0.131 0.000 2.163 59 I HA -0.234 3.936 4.170 0.000 0.000 0.243 59 I C 2.518 178.789 176.117 0.257 0.000 1.085 59 I CA 1.640 63.047 61.300 0.179 0.000 1.347 59 I CB -1.397 36.660 38.000 0.096 0.000 1.044 59 I HN 0.455 nan 8.210 nan 0.000 0.408 60 E N -0.329 119.982 120.200 0.186 0.000 2.085 60 E HA -0.296 4.054 4.350 0.000 0.000 0.194 60 E C 2.188 178.866 176.600 0.131 0.000 0.994 60 E CA 1.587 58.079 56.400 0.154 0.000 0.801 60 E CB -0.306 29.463 29.700 0.115 0.000 0.743 60 E HN 0.538 nan 8.360 nan 0.000 0.453 61 H N 0.298 119.406 119.070 0.064 0.000 2.389 61 H HA -0.022 4.534 4.556 -0.000 0.000 0.299 61 H C 1.845 177.196 175.328 0.038 0.000 1.081 61 H CA 1.345 57.416 56.048 0.039 0.000 1.345 61 H CB 0.011 29.794 29.762 0.034 0.000 1.393 61 H HN 0.084 nan 8.280 nan 0.000 0.520 62 I N -0.321 120.299 120.570 0.084 0.000 2.179 62 I HA -0.312 3.858 4.170 0.000 0.000 0.242 62 I C 2.649 178.717 176.117 -0.082 0.000 1.088 62 I CA 1.701 63.033 61.300 0.053 0.000 1.357 62 I CB -0.296 37.839 38.000 0.224 0.000 1.051 62 I HN 0.378 nan 8.210 nan 0.000 0.409 63 M N 0.859 120.381 119.600 -0.130 0.000 2.108 63 M HA -0.269 4.211 4.480 0.000 0.000 0.261 63 M C 2.115 178.236 176.300 -0.297 0.000 1.066 63 M CA 1.967 56.977 55.300 -0.484 0.000 1.107 63 M CB -0.153 32.115 32.600 -0.554 0.000 1.356 63 M HN 0.133 nan 8.290 nan 0.000 0.406 64 E N 0.305 120.380 120.200 -0.209 0.000 2.085 64 E HA -0.226 4.124 4.350 0.000 0.000 0.194 64 E C 1.594 178.060 176.600 -0.223 0.000 0.994 64 E CA 1.627 57.912 56.400 -0.191 0.000 0.801 64 E CB -0.196 29.407 29.700 -0.161 0.000 0.743 64 E HN 0.599 nan 8.360 nan 0.000 0.453 65 D N 0.482 120.701 120.400 -0.302 0.000 2.144 65 D HA -0.114 4.526 4.640 0.000 0.000 0.200 65 D C 1.927 178.132 176.300 -0.159 0.000 0.978 65 D CA 0.792 54.650 54.000 -0.237 0.000 0.833 65 D CB -0.114 40.533 40.800 -0.254 0.000 0.961 65 D HN 0.162 nan 8.370 nan 0.000 0.470 66 L N 0.275 121.396 121.223 -0.170 0.000 2.291 66 L HA -0.066 4.274 4.340 0.000 0.000 0.214 66 L C 0.856 177.651 176.870 -0.125 0.000 1.120 66 L CA 0.422 55.176 54.840 -0.143 0.000 0.799 66 L CB -0.093 41.865 42.059 -0.169 0.000 0.925 66 L HN -0.132 nan 8.230 nan 0.000 0.446 67 D N 0.103 120.420 120.400 -0.139 0.000 2.551 67 D HA -0.022 4.618 4.640 0.000 0.000 0.223 67 D C 1.442 177.697 176.300 -0.076 0.000 1.144 67 D CA 0.137 54.074 54.000 -0.105 0.000 1.025 67 D CB 0.505 41.236 40.800 -0.116 0.000 1.085 67 D HN 0.162 nan 8.370 nan 0.000 0.506 68 T N -0.357 114.160 114.554 -0.063 0.000 2.995 68 T HA -0.176 4.174 4.350 0.000 0.000 0.269 68 T C 1.329 176.006 174.700 -0.040 0.000 1.091 68 T CA 0.573 62.642 62.100 -0.051 0.000 1.128 68 T CB -0.171 68.670 68.868 -0.046 0.000 0.891 68 T HN 0.320 nan 8.240 nan 0.000 0.492 69 N N 1.740 120.418 118.700 -0.036 0.000 2.270 69 N HA 0.294 5.034 4.740 0.000 0.000 0.198 69 N C 0.929 176.421 175.510 -0.031 0.000 1.117 69 N CA 0.418 53.450 53.050 -0.030 0.000 0.845 69 N CB -0.268 38.204 38.487 -0.026 0.000 0.980 69 N HN 0.594 nan 8.380 nan 0.000 0.486 70 A N 1.155 123.953 122.820 -0.037 0.000 2.745 70 A HA -0.204 4.116 4.320 0.000 0.000 0.296 70 A C 0.503 178.070 177.584 -0.029 0.000 1.500 70 A CA 1.182 53.198 52.037 -0.035 0.000 0.766 70 A CB -2.205 16.779 19.000 -0.027 0.000 1.030 70 A HN 0.705 nan 8.150 nan 0.000 0.489 71 D N -1.052 119.328 120.400 -0.034 0.000 2.402 71 D HA 0.229 4.869 4.640 0.000 0.000 0.216 71 D C 0.602 176.886 176.300 -0.027 0.000 1.128 71 D CA 0.330 54.311 54.000 -0.031 0.000 0.833 71 D CB -0.239 40.534 40.800 -0.045 0.000 0.971 71 D HN 0.680 nan 8.370 nan 0.000 0.503 72 K N -0.865 119.517 120.400 -0.030 0.000 3.341 72 K HA -0.223 4.097 4.320 0.000 0.000 0.305 72 K C -0.452 176.135 176.600 -0.022 0.000 1.270 72 K CA 0.780 57.053 56.287 -0.024 0.000 0.897 72 K CB -1.710 30.788 32.500 -0.003 0.000 1.264 72 K HN 0.410 nan 8.250 nan 0.000 0.468 73 Q N 0.105 119.885 119.800 -0.033 0.000 2.389 73 Q HA 0.549 4.889 4.340 0.000 0.000 0.277 73 Q C -0.889 175.099 176.000 -0.019 0.000 1.082 73 Q CA -0.850 54.942 55.803 -0.018 0.000 0.810 73 Q CB 2.177 30.904 28.738 -0.019 0.000 1.374 73 Q HN 0.081 nan 8.270 nan 0.000 0.422 74 L N 2.211 123.440 121.223 0.009 0.000 2.257 74 L HA 0.390 4.730 4.340 0.000 0.000 0.290 74 L C 0.334 177.342 176.870 0.231 0.000 1.044 74 L CA -0.551 54.336 54.840 0.079 0.000 0.810 74 L CB 1.133 43.250 42.059 0.096 0.000 1.193 74 L HN 0.725 nan 8.230 nan 0.000 0.425 75 S N 1.834 117.643 115.700 0.183 0.000 2.596 75 S HA 0.068 4.538 4.470 0.000 0.000 0.260 75 S C 0.932 175.665 174.600 0.222 0.000 1.336 75 S CA -0.424 57.919 58.200 0.239 0.000 0.993 75 S CB 0.671 63.943 63.200 0.120 0.000 0.923 75 S HN 0.530 nan 8.310 nan 0.000 0.567 76 F N 1.541 121.406 119.950 -0.141 0.000 2.126 76 F HA -0.070 4.457 4.527 -0.000 0.000 0.299 76 F C 2.176 177.909 175.800 -0.111 0.000 1.096 76 F CA 2.102 59.792 58.000 -0.517 0.000 1.255 76 F CB -0.659 37.946 39.000 -0.659 0.000 0.997 76 F HN 0.720 nan 8.300 nan 0.000 0.479 77 E N 0.385 120.588 120.200 0.005 0.000 2.097 77 E HA -0.236 4.114 4.350 0.000 0.000 0.196 77 E C 2.094 178.642 176.600 -0.086 0.000 1.000 77 E CA 2.000 58.380 56.400 -0.032 0.000 0.804 77 E CB -0.309 29.409 29.700 0.029 0.000 0.740 77 E HN 0.563 nan 8.360 nan 0.000 0.454 78 E N -0.531 119.648 120.200 -0.035 0.000 2.072 78 E HA -0.161 4.189 4.350 0.000 0.000 0.191 78 E C 1.841 178.418 176.600 -0.039 0.000 0.985 78 E CA 0.848 57.228 56.400 -0.033 0.000 0.801 78 E CB -0.213 29.485 29.700 -0.004 0.000 0.750 78 E HN 0.224 nan 8.360 nan 0.000 0.452 79 F N 1.265 121.110 119.950 -0.174 0.000 2.171 79 F HA -0.146 4.381 4.527 0.000 0.000 0.300 79 F C 2.087 177.731 175.800 -0.260 0.000 1.090 79 F CA 0.788 58.704 58.000 -0.139 0.000 1.293 79 F CB -0.051 38.935 39.000 -0.023 0.000 1.013 79 F HN -0.052 nan 8.300 nan 0.000 0.486 80 I N -0.130 120.142 120.570 -0.497 0.000 2.614 80 I HA -0.254 3.916 4.170 0.000 0.000 0.258 80 I C 2.056 177.978 176.117 -0.325 0.000 1.189 80 I CA 1.060 62.042 61.300 -0.529 0.000 1.462 80 I CB -0.386 37.293 38.000 -0.535 0.000 1.092 80 I HN 0.135 nan 8.210 nan 0.000 0.442 81 M N -0.649 118.802 119.600 -0.249 0.000 2.159 81 M HA -0.172 4.308 4.480 0.000 0.000 0.263 81 M C 2.235 178.433 176.300 -0.170 0.000 1.063 81 M CA 1.585 56.784 55.300 -0.169 0.000 1.110 81 M CB -1.156 31.369 32.600 -0.125 0.000 1.374 81 M HN 0.374 nan 8.290 nan 0.000 0.411 82 L N 0.447 121.529 121.223 -0.235 0.000 2.093 82 L HA -0.161 4.179 4.340 0.000 0.000 0.208 82 L C 2.166 178.920 176.870 -0.194 0.000 1.085 82 L CA 1.633 56.360 54.840 -0.189 0.000 0.755 82 L CB -0.523 41.412 42.059 -0.207 0.000 0.904 82 L HN 0.180 nan 8.230 nan 0.000 0.435 83 M N -0.526 118.879 119.600 -0.325 0.000 2.117 83 M HA -0.109 4.371 4.480 0.000 0.000 0.262 83 M C 2.440 178.708 176.300 -0.053 0.000 1.065 83 M CA 1.749 56.936 55.300 -0.189 0.000 1.114 83 M CB -1.716 30.752 32.600 -0.221 0.000 1.361 83 M HN 0.439 nan 8.290 nan 0.000 0.408 84 A N 0.297 123.076 122.820 -0.069 0.000 1.902 84 A HA -0.157 4.163 4.320 0.000 0.000 0.217 84 A C 2.349 179.961 177.584 0.047 0.000 1.181 84 A CA 1.488 53.521 52.037 -0.007 0.000 0.623 84 A CB -0.607 18.369 19.000 -0.040 0.000 0.818 84 A HN 0.452 nan 8.150 nan 0.000 0.443 85 R N -1.235 119.275 120.500 0.018 0.000 2.096 85 R HA -0.072 4.268 4.340 0.000 0.000 0.235 85 R C 1.770 178.145 176.300 0.126 0.000 1.127 85 R CA 1.216 57.361 56.100 0.075 0.000 0.968 85 R CB -0.361 29.956 30.300 0.029 0.000 0.861 85 R HN 0.374 nan 8.270 nan 0.000 0.440 86 L N 0.029 121.302 121.223 0.084 0.000 2.179 86 L HA -0.060 4.280 4.340 0.000 0.000 0.208 86 L C 2.065 178.975 176.870 0.067 0.000 1.096 86 L CA 1.751 56.642 54.840 0.085 0.000 0.779 86 L CB -0.718 41.446 42.059 0.175 0.000 0.922 86 L HN 0.127 nan 8.230 nan 0.000 0.443 87 T N -1.578 113.048 114.554 0.120 0.000 2.737 87 T HA -0.233 4.117 4.350 0.000 0.000 0.265 87 T C 1.598 176.364 174.700 0.110 0.000 1.038 87 T CA 1.159 63.330 62.100 0.118 0.000 1.144 87 T CB -0.373 68.567 68.868 0.121 0.000 0.866 87 T HN 0.477 nan 8.240 nan 0.000 0.434 88 W N 2.204 123.493 121.300 -0.018 0.000 2.318 88 W HA -0.208 4.452 4.660 -0.000 0.000 0.313 88 W C 2.439 178.967 176.519 0.016 0.000 1.221 88 W CA 1.478 58.819 57.345 -0.006 0.000 1.266 88 W CB -0.500 28.947 29.460 -0.022 0.000 1.150 88 W HN 0.299 nan 8.180 nan 0.000 0.496 89 A N 0.001 122.800 122.820 -0.036 0.000 1.933 89 A HA -0.215 4.105 4.320 0.000 0.000 0.218 89 A C 2.116 179.523 177.584 -0.297 0.000 1.175 89 A CA 2.172 54.103 52.037 -0.177 0.000 0.628 89 A CB -1.255 17.697 19.000 -0.080 0.000 0.814 89 A HN 0.343 nan 8.150 nan 0.000 0.444 90 S N -1.447 114.068 115.700 -0.308 0.000 2.368 90 S HA -0.205 4.265 4.470 0.000 0.000 0.224 90 S C 2.060 176.495 174.600 -0.276 0.000 1.029 90 S CA 1.351 59.334 58.200 -0.361 0.000 0.988 90 S CB -0.621 62.355 63.200 -0.372 0.000 0.838 90 S HN 0.766 nan 8.310 nan 0.000 0.462 91 H N 0.828 119.690 119.070 -0.347 0.000 2.319 91 H HA -0.063 4.493 4.556 -0.000 0.000 0.299 91 H C 1.857 176.881 175.328 -0.507 0.000 1.092 91 H CA 1.884 57.683 56.048 -0.416 0.000 1.302 91 H CB -0.143 29.394 29.762 -0.375 0.000 1.373 91 H HN 0.396 nan 8.280 nan 0.000 0.497 92 E N 0.854 120.718 120.200 -0.561 0.000 2.150 92 E HA -0.143 4.207 4.350 0.000 0.000 0.193 92 E C 2.296 178.691 176.600 -0.342 0.000 0.985 92 E CA 0.748 56.840 56.400 -0.514 0.000 0.814 92 E CB -0.172 29.208 29.700 -0.533 0.000 0.752 92 E HN 0.513 nan 8.360 nan 0.000 0.466 93 K N 0.361 120.574 120.400 -0.312 0.000 2.217 93 K HA -0.012 4.308 4.320 0.000 0.000 0.202 93 K C 2.112 178.576 176.600 -0.227 0.000 1.051 93 K CA 0.693 56.842 56.287 -0.230 0.000 0.952 93 K CB 0.021 32.391 32.500 -0.217 0.000 0.736 93 K HN 0.001 nan 8.250 nan 0.000 0.453 94 M N -0.221 119.188 119.600 -0.319 0.000 2.156 94 M HA -0.047 4.433 4.480 0.000 0.000 0.264 94 M C 0.674 176.806 176.300 -0.280 0.000 1.067 94 M CA 1.221 56.327 55.300 -0.323 0.000 1.131 94 M CB -0.145 32.185 32.600 -0.450 0.000 1.368 94 M HN 0.216 nan 8.290 nan 0.000 0.416 95 H N 0.000 118.892 119.070 -0.297 0.000 2.539 95 H HA 0.000 4.556 4.556 0.000 0.000 0.296 95 H CA 0.000 55.897 56.048 -0.252 0.000 1.023 95 H CB 0.000 29.556 29.762 -0.344 0.000 1.292 95 H HN 0.000 nan 8.280 nan 0.000 0.496