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 1qb5_1_H DATA FIRST_RESID 1 DATA SEQUENCE GASQFFKDNc NRTTASLVEG VELTKYISDI NNNTDGMYVV SSTGGVWRIS DATA SEQUENCE RAKDYPDNVM TAEMRKIAMA AVLSGMRVNM cASPASSPNV IWAIELEAE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.889 174.900 -0.019 0.000 0.946 1 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 2 A N 0.087 122.908 122.820 0.003 0.000 2.483 2 A HA 0.560 4.880 4.320 -0.000 0.000 0.238 2 A C 1.199 178.824 177.584 0.068 0.000 1.070 2 A CA 0.852 52.902 52.037 0.021 0.000 0.770 2 A CB -0.338 18.758 19.000 0.160 0.000 1.008 2 A HN 2.145 nan 8.150 nan 0.000 0.497 3 S N 1.245 116.996 115.700 0.086 0.000 2.584 3 S HA 0.113 4.583 4.470 -0.000 0.000 0.270 3 S C 0.872 175.584 174.600 0.187 0.000 1.346 3 S CA 0.317 58.597 58.200 0.133 0.000 1.018 3 S CB 0.771 64.065 63.200 0.157 0.000 0.899 3 S HN 0.789 nan 8.310 nan 0.000 0.542 4 Q N 0.442 120.335 119.800 0.156 0.000 2.170 4 Q HA -0.070 4.270 4.340 -0.000 0.000 0.203 4 Q C 1.526 177.632 176.000 0.177 0.000 0.976 4 Q CA 1.679 57.565 55.803 0.139 0.000 0.858 4 Q CB -0.557 28.244 28.738 0.106 0.000 0.907 4 Q HN 0.845 nan 8.270 nan 0.000 0.433 5 F N -0.443 119.554 119.950 0.078 0.000 2.095 5 F HA -0.200 4.327 4.527 0.000 0.000 0.298 5 F C 1.739 177.596 175.800 0.095 0.000 1.104 5 F CA 1.581 59.625 58.000 0.074 0.000 1.232 5 F CB -0.528 38.517 39.000 0.075 0.000 0.987 5 F HN 0.239 nan 8.300 nan 0.000 0.475 6 F N 1.322 121.281 119.950 0.015 0.000 2.113 6 F HA -0.130 4.397 4.527 0.000 0.000 0.297 6 F C 2.311 178.054 175.800 -0.095 0.000 1.103 6 F CA 1.879 59.840 58.000 -0.065 0.000 1.248 6 F CB -0.519 38.509 39.000 0.046 0.000 0.999 6 F HN -0.166 nan 8.300 nan 0.000 0.475 7 K N -0.056 120.400 120.400 0.094 0.000 2.032 7 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 7 K C 1.706 178.241 176.600 -0.108 0.000 1.048 7 K CA 1.787 58.075 56.287 0.003 0.000 0.927 7 K CB -0.478 32.061 32.500 0.065 0.000 0.712 7 K HN 0.257 nan 8.250 nan 0.000 0.441 8 D N 0.652 120.986 120.400 -0.110 0.000 2.144 8 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 8 D C 1.615 177.786 176.300 -0.215 0.000 0.984 8 D CA 0.938 54.860 54.000 -0.130 0.000 0.834 8 D CB -0.292 40.450 40.800 -0.096 0.000 0.955 8 D HN 0.146 nan 8.370 nan 0.000 0.465 9 N N -0.058 118.426 118.700 -0.360 0.000 2.216 9 N HA -0.102 4.638 4.740 -0.000 0.000 0.183 9 N C 1.863 177.185 175.510 -0.314 0.000 1.017 9 N CA 0.369 53.183 53.050 -0.394 0.000 0.861 9 N CB -0.710 37.431 38.487 -0.576 0.000 0.986 9 N HN 0.214 nan 8.380 nan 0.000 0.428 10 c N 1.124 119.503 118.600 -0.368 0.000 2.457 10 c HA 0.077 4.647 4.570 -0.000 0.000 0.278 10 c C 2.124 176.135 174.090 -0.132 0.000 1.309 10 c CA 0.440 56.608 56.329 -0.269 0.000 1.735 10 c CB -1.450 40.865 42.510 -0.325 0.000 1.992 10 c HN 0.449 nan 8.230 nan 0.000 0.493 11 N N -0.123 118.505 118.700 -0.122 0.000 2.520 11 N HA -0.032 4.708 4.740 -0.000 0.000 0.185 11 N C 1.284 176.763 175.510 -0.053 0.000 1.068 11 N CA 0.481 53.490 53.050 -0.067 0.000 0.911 11 N CB 0.063 38.517 38.487 -0.055 0.000 0.961 11 N HN 0.427 nan 8.380 nan 0.000 0.446 12 R N 0.170 120.628 120.500 -0.070 0.000 2.317 12 R HA 0.104 4.444 4.340 -0.000 0.000 0.208 12 R C 0.642 176.927 176.300 -0.024 0.000 0.914 12 R CA 0.305 56.375 56.100 -0.050 0.000 1.060 12 R CB -0.703 29.555 30.300 -0.070 0.000 1.015 12 R HN 0.265 nan 8.270 nan 0.000 0.498 13 T N -3.497 111.056 114.554 -0.002 0.000 2.905 13 T HA 0.231 4.581 4.350 -0.000 0.000 0.283 13 T C 1.247 175.996 174.700 0.081 0.000 1.031 13 T CA -0.316 61.822 62.100 0.063 0.000 1.002 13 T CB 1.806 70.758 68.868 0.141 0.000 1.200 13 T HN 0.050 nan 8.240 nan 0.000 0.560 14 T N -1.937 112.705 114.554 0.147 0.000 3.088 14 T HA 0.398 4.748 4.350 -0.000 0.000 0.259 14 T C 1.083 175.817 174.700 0.056 0.000 1.122 14 T CA 0.121 62.286 62.100 0.109 0.000 1.095 14 T CB -0.575 68.382 68.868 0.148 0.000 0.930 14 T HN 0.972 nan 8.240 nan 0.000 0.508 15 A N 1.908 124.766 122.820 0.062 0.000 2.327 15 A HA 0.625 4.945 4.320 -0.000 0.000 0.255 15 A C 0.539 178.090 177.584 -0.055 0.000 1.099 15 A CA -0.438 51.541 52.037 -0.097 0.000 0.801 15 A CB 0.282 19.206 19.000 -0.126 0.000 1.062 15 A HN 0.649 nan 8.150 nan 0.000 0.496 16 S N -0.452 115.205 115.700 -0.071 0.000 2.536 16 S HA 0.632 5.102 4.470 -0.000 0.000 0.298 16 S C -0.563 174.035 174.600 -0.004 0.000 1.083 16 S CA -0.711 57.476 58.200 -0.023 0.000 0.995 16 S CB 1.130 64.327 63.200 -0.005 0.000 1.058 16 S HN 0.634 nan 8.310 nan 0.000 0.488 17 L N 2.714 123.945 121.223 0.014 0.000 2.360 17 L HA 0.466 4.806 4.340 -0.000 0.000 0.276 17 L C -0.622 176.285 176.870 0.062 0.000 1.121 17 L CA -0.585 54.285 54.840 0.049 0.000 0.845 17 L CB 1.024 43.116 42.059 0.054 0.000 1.143 17 L HN 0.727 nan 8.230 nan 0.000 0.452 18 V N 1.199 121.150 119.914 0.062 0.000 2.487 18 V HA 0.583 4.703 4.120 -0.000 0.000 0.298 18 V C -0.493 175.603 176.094 0.004 0.000 1.028 18 V CA -0.786 61.538 62.300 0.040 0.000 0.860 18 V CB 1.669 33.513 31.823 0.035 0.000 0.991 18 V HN 0.736 nan 8.190 nan 0.000 0.427 19 E N 2.701 122.907 120.200 0.010 0.000 2.244 19 E HA 0.665 5.015 4.350 -0.000 0.000 0.266 19 E C 0.721 177.305 176.600 -0.027 0.000 0.914 19 E CA -0.686 55.707 56.400 -0.012 0.000 0.794 19 E CB 1.841 31.548 29.700 0.012 0.000 1.210 19 E HN 1.468 nan 8.360 nan 0.000 0.414 20 G N 0.858 109.629 108.800 -0.049 0.000 2.305 20 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.287 20 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.287 20 G C 0.117 174.994 174.900 -0.039 0.000 1.036 20 G CA 0.188 45.262 45.100 -0.042 0.000 0.887 20 G HN 0.263 nan 8.290 nan 0.000 0.505 21 V N 0.004 119.875 119.914 -0.071 0.000 2.508 21 V HA 0.406 4.526 4.120 -0.000 0.000 0.281 21 V C 0.635 176.698 176.094 -0.052 0.000 1.041 21 V CA 0.124 62.384 62.300 -0.066 0.000 1.016 21 V CB 1.595 33.310 31.823 -0.180 0.000 0.984 21 V HN 0.561 nan 8.190 nan 0.000 0.478 22 E N 5.297 125.493 120.200 -0.006 0.000 2.115 22 E HA 0.459 4.809 4.350 -0.000 0.000 0.282 22 E C -0.966 175.651 176.600 0.028 0.000 0.987 22 E CA -0.353 56.048 56.400 0.001 0.000 0.797 22 E CB 0.817 30.524 29.700 0.011 0.000 1.086 22 E HN 0.625 nan 8.360 nan 0.000 0.397 23 L N 4.334 125.568 121.223 0.018 0.000 2.312 23 L HA 0.364 4.704 4.340 -0.000 0.000 0.281 23 L C 1.068 177.976 176.870 0.062 0.000 1.070 23 L CA -0.178 54.697 54.840 0.059 0.000 0.805 23 L CB 1.405 43.493 42.059 0.049 0.000 1.174 23 L HN 0.832 nan 8.230 nan 0.000 0.434 24 T N -1.894 112.713 114.554 0.088 0.000 2.975 24 T HA 0.259 4.609 4.350 -0.000 0.000 0.261 24 T C 0.450 175.204 174.700 0.090 0.000 0.984 24 T CA -0.223 61.921 62.100 0.073 0.000 0.911 24 T CB 0.374 69.280 68.868 0.062 0.000 1.127 24 T HN 0.444 nan 8.240 nan 0.000 0.514 25 K N 0.331 120.805 120.400 0.125 0.000 2.426 25 K HA 0.572 4.892 4.320 -0.000 0.000 0.251 25 K C -2.299 174.438 176.600 0.229 0.000 0.941 25 K CA -0.926 55.447 56.287 0.144 0.000 0.808 25 K CB 2.512 35.075 32.500 0.106 0.000 1.265 25 K HN 0.125 nan 8.250 nan 0.000 0.432 26 Y N 2.578 122.921 120.300 0.071 0.000 2.338 26 Y HA 0.487 5.037 4.550 0.000 0.000 0.333 26 Y C -1.348 174.604 175.900 0.087 0.000 0.968 26 Y CA -0.951 57.198 58.100 0.081 0.000 1.123 26 Y CB 0.880 39.375 38.460 0.057 0.000 1.165 26 Y HN 0.472 nan 8.280 nan 0.000 0.452 27 I N 4.712 125.141 120.570 -0.234 0.000 2.433 27 I HA 0.404 4.574 4.170 -0.000 0.000 0.292 27 I C -0.462 175.512 176.117 -0.238 0.000 1.001 27 I CA -0.756 60.462 61.300 -0.137 0.000 1.119 27 I CB 1.984 40.006 38.000 0.036 0.000 1.289 27 I HN 0.525 nan 8.210 nan 0.000 0.438 28 S N 4.626 120.237 115.700 -0.149 0.000 2.478 28 S HA 0.479 4.949 4.470 -0.000 0.000 0.312 28 S C -1.300 173.301 174.600 0.003 0.000 1.094 28 S CA -0.484 57.664 58.200 -0.087 0.000 1.081 28 S CB 1.001 64.150 63.200 -0.085 0.000 1.007 28 S HN 0.639 nan 8.310 nan 0.000 0.475 29 D N 3.530 123.961 120.400 0.051 0.000 2.863 29 D HA 0.332 4.972 4.640 -0.000 0.000 0.245 29 D C 0.344 176.680 176.300 0.060 0.000 1.211 29 D CA -0.571 53.469 54.000 0.066 0.000 0.888 29 D CB 1.286 42.152 40.800 0.111 0.000 1.483 29 D HN 0.600 nan 8.370 nan 0.000 0.533 30 I N -0.116 120.476 120.570 0.037 0.000 4.009 30 I HA 0.373 4.543 4.170 -0.000 0.000 0.331 30 I C 0.082 176.216 176.117 0.029 0.000 1.462 30 I CA -0.681 60.638 61.300 0.031 0.000 1.117 30 I CB 0.007 38.020 38.000 0.021 0.000 1.091 30 I HN -0.039 nan 8.210 nan 0.000 0.410 31 N N 3.065 121.783 118.700 0.029 0.000 2.454 31 N HA 0.011 4.751 4.740 -0.000 0.000 0.254 31 N C 0.737 176.263 175.510 0.026 0.000 1.228 31 N CA 0.190 53.253 53.050 0.021 0.000 0.900 31 N CB 0.471 38.965 38.487 0.011 0.000 1.089 31 N HN 0.281 nan 8.380 nan 0.000 0.449 32 N N 2.154 120.866 118.700 0.019 0.000 2.073 32 N HA -0.230 4.510 4.740 -0.000 0.000 0.199 32 N C 0.853 176.379 175.510 0.026 0.000 1.023 32 N CA 1.666 54.728 53.050 0.020 0.000 0.880 32 N CB -0.233 38.262 38.487 0.013 0.000 1.052 32 N HN 0.578 nan 8.380 nan 0.000 0.449 33 N N -1.358 117.355 118.700 0.022 0.000 2.336 33 N HA 0.100 4.840 4.740 -0.000 0.000 0.189 33 N C -0.281 175.253 175.510 0.041 0.000 1.113 33 N CA 0.388 53.453 53.050 0.025 0.000 0.858 33 N CB 0.542 39.035 38.487 0.011 0.000 0.970 33 N HN 0.088 nan 8.380 nan 0.000 0.471 34 T N -1.314 113.271 114.554 0.051 0.000 3.288 34 T HA 0.082 4.432 4.350 -0.000 0.000 0.293 34 T C -0.550 174.258 174.700 0.179 0.000 1.008 34 T CA -0.445 61.707 62.100 0.087 0.000 0.929 34 T CB 0.071 68.938 68.868 -0.002 0.000 1.152 34 T HN 0.066 nan 8.240 nan 0.000 0.517 35 D N 1.834 122.310 120.400 0.126 0.000 2.346 35 D HA 0.465 5.105 4.640 -0.000 0.000 0.267 35 D C 0.679 177.028 176.300 0.082 0.000 1.320 35 D CA 0.860 54.918 54.000 0.096 0.000 0.951 35 D CB -0.257 40.575 40.800 0.052 0.000 1.079 35 D HN 0.489 nan 8.370 nan 0.000 0.509 36 G N 2.395 111.239 108.800 0.074 0.000 2.325 36 G HA2 0.305 4.265 3.960 -0.000 0.000 0.295 36 G HA3 0.305 4.265 3.960 -0.000 0.000 0.295 36 G C -1.540 173.225 174.900 -0.225 0.000 1.274 36 G CA -0.866 44.152 45.100 -0.137 0.000 0.857 36 G HN 0.215 nan 8.290 nan 0.000 0.499 37 M N 0.528 119.858 119.600 -0.451 0.000 2.227 37 M HA 0.603 5.083 4.480 -0.000 0.000 0.335 37 M C -1.509 174.473 176.300 -0.530 0.000 1.053 37 M CA -0.699 54.386 55.300 -0.359 0.000 0.973 37 M CB 0.894 33.370 32.600 -0.207 0.000 1.623 37 M HN 0.549 nan 8.290 nan 0.000 0.434 38 Y N 1.076 121.321 120.300 -0.092 0.000 2.576 38 Y HA 0.783 5.333 4.550 -0.000 0.000 0.346 38 Y C 0.131 176.061 175.900 0.050 0.000 1.018 38 Y CA -1.227 56.879 58.100 0.011 0.000 1.050 38 Y CB 1.783 40.246 38.460 0.006 0.000 1.280 38 Y HN 0.510 nan 8.280 nan 0.000 0.474 39 V N -0.886 119.233 119.914 0.342 0.000 2.962 39 V HA 0.944 5.064 4.120 -0.000 0.000 0.313 39 V C -1.356 174.953 176.094 0.359 0.000 1.099 39 V CA -1.005 61.492 62.300 0.328 0.000 0.971 39 V CB 1.610 33.620 31.823 0.311 0.000 1.028 39 V HN 0.520 nan 8.190 nan 0.000 0.430 40 V N 2.662 122.744 119.914 0.281 0.000 2.656 40 V HA 0.726 4.846 4.120 -0.000 0.000 0.307 40 V C 0.406 176.650 176.094 0.249 0.000 1.051 40 V CA 0.109 62.554 62.300 0.242 0.000 0.893 40 V CB 1.890 33.788 31.823 0.125 0.000 0.999 40 V HN 1.308 nan 8.190 nan 0.000 0.426 41 S N 1.961 117.843 115.700 0.303 0.000 2.693 41 S HA 0.283 4.753 4.470 -0.000 0.000 0.276 41 S C 1.436 176.119 174.600 0.138 0.000 1.192 41 S CA 0.119 58.464 58.200 0.240 0.000 0.994 41 S CB 1.429 64.831 63.200 0.337 0.000 1.012 41 S HN 1.117 nan 8.310 nan 0.000 0.550 42 S N -0.146 115.615 115.700 0.102 0.000 2.419 42 S HA -0.140 4.330 4.470 -0.000 0.000 0.235 42 S C 1.529 176.165 174.600 0.061 0.000 1.019 42 S CA 1.641 59.881 58.200 0.067 0.000 0.982 42 S CB -1.273 61.958 63.200 0.051 0.000 0.789 42 S HN 0.789 nan 8.310 nan 0.000 0.490 43 T N 0.537 115.138 114.554 0.079 0.000 3.113 43 T HA 0.373 4.723 4.350 -0.000 0.000 0.256 43 T C 1.292 176.017 174.700 0.043 0.000 1.131 43 T CA 0.899 63.037 62.100 0.063 0.000 1.074 43 T CB -0.728 68.191 68.868 0.085 0.000 0.944 43 T HN 0.972 nan 8.240 nan 0.000 0.516 44 G N 0.414 109.243 108.800 0.048 0.000 2.157 44 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.248 44 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.248 44 G C 0.371 175.247 174.900 -0.041 0.000 0.979 44 G CA -0.122 44.983 45.100 0.009 0.000 0.650 44 G HN 0.850 nan 8.290 nan 0.000 0.529 45 G N -1.110 107.663 108.800 -0.045 0.000 2.507 45 G HA2 0.651 4.611 3.960 -0.000 0.000 0.271 45 G HA3 0.651 4.611 3.960 -0.000 0.000 0.271 45 G C -0.360 174.324 174.900 -0.361 0.000 1.189 45 G CA 0.184 45.104 45.100 -0.300 0.000 0.859 45 G HN 1.044 nan 8.290 nan 0.000 0.542 46 V N 1.215 120.736 119.914 -0.656 0.000 2.709 46 V HA 0.589 4.709 4.120 -0.000 0.000 0.308 46 V C -0.834 174.984 176.094 -0.460 0.000 1.062 46 V CA -0.784 61.330 62.300 -0.310 0.000 0.901 46 V CB 1.868 33.582 31.823 -0.181 0.000 1.003 46 V HN 0.777 nan 8.190 nan 0.000 0.425 47 W N 2.459 123.825 121.300 0.109 0.000 2.950 47 W HA 0.594 5.254 4.660 -0.000 0.000 0.340 47 W C -0.225 176.389 176.519 0.157 0.000 1.139 47 W CA -0.921 56.484 57.345 0.100 0.000 1.188 47 W CB 2.532 32.022 29.460 0.050 0.000 1.426 47 W HN 0.418 nan 8.180 nan 0.000 0.531 48 R N 1.871 122.553 120.500 0.303 0.000 2.312 48 R HA 0.500 4.840 4.340 -0.000 0.000 0.311 48 R C -0.542 175.778 176.300 0.033 0.000 1.004 48 R CA -0.479 55.638 56.100 0.028 0.000 0.902 48 R CB 0.753 31.041 30.300 -0.020 0.000 1.073 48 R HN 0.471 nan 8.270 nan 0.000 0.457 49 I N 2.866 123.399 120.570 -0.062 0.000 2.441 49 I HA 0.062 4.232 4.170 -0.000 0.000 0.287 49 I C 0.507 176.627 176.117 0.005 0.000 1.049 49 I CA 0.079 61.387 61.300 0.014 0.000 1.381 49 I CB 1.703 39.722 38.000 0.032 0.000 1.409 49 I HN 0.624 nan 8.210 nan 0.000 0.523 50 S N 6.064 121.811 115.700 0.079 0.000 2.558 50 S HA 0.188 4.658 4.470 -0.000 0.000 0.287 50 S C 0.140 174.764 174.600 0.040 0.000 1.321 50 S CA -0.098 58.157 58.200 0.093 0.000 1.048 50 S CB 0.304 63.598 63.200 0.156 0.000 0.844 50 S HN 0.463 nan 8.310 nan 0.000 0.512 51 R N 0.640 121.156 120.500 0.027 0.000 2.740 51 R HA 0.760 5.100 4.340 -0.000 0.000 0.282 51 R C -0.993 175.313 176.300 0.010 0.000 0.969 51 R CA -0.630 55.477 56.100 0.011 0.000 0.918 51 R CB 1.909 32.208 30.300 -0.002 0.000 1.175 51 R HN 0.649 nan 8.270 nan 0.000 0.464 52 A N 1.626 124.450 122.820 0.006 0.000 2.517 52 A HA 0.343 4.663 4.320 -0.000 0.000 0.297 52 A C -0.573 177.016 177.584 0.008 0.000 1.050 52 A CA -0.846 51.191 52.037 -0.001 0.000 0.694 52 A CB 1.464 20.454 19.000 -0.016 0.000 1.277 52 A HN 0.718 nan 8.150 nan 0.000 0.400 53 K N 0.720 121.126 120.400 0.010 0.000 2.137 53 K HA 0.171 4.491 4.320 -0.000 0.000 0.202 53 K C -0.203 176.416 176.600 0.032 0.000 1.052 53 K CA 1.507 57.806 56.287 0.019 0.000 0.961 53 K CB -0.243 32.267 32.500 0.016 0.000 0.741 53 K HN 0.774 nan 8.250 nan 0.000 0.452 54 D N -0.996 119.422 120.400 0.030 0.000 2.326 54 D HA 0.142 4.782 4.640 -0.000 0.000 0.248 54 D C -0.890 175.456 176.300 0.076 0.000 1.001 54 D CA -0.988 53.047 54.000 0.059 0.000 0.961 54 D CB 0.407 41.236 40.800 0.049 0.000 1.183 54 D HN 0.020 nan 8.370 nan 0.000 0.502 55 Y N 1.365 121.663 120.300 -0.004 0.000 2.497 55 Y HA 0.197 4.747 4.550 -0.000 0.000 0.334 55 Y C -1.300 174.596 175.900 -0.008 0.000 1.199 55 Y CA -1.169 56.929 58.100 -0.003 0.000 1.425 55 Y CB 0.908 39.367 38.460 -0.002 0.000 1.291 55 Y HN 0.326 nan 8.280 nan 0.000 0.562 56 P HA 0.101 nan 4.420 nan 0.000 0.267 56 P C -0.019 177.046 177.300 -0.391 0.000 1.289 56 P CA 0.387 62.856 63.100 -1.052 0.000 0.866 56 P CB 0.563 31.580 31.700 -1.138 0.000 1.309 57 D N 1.090 121.363 120.400 -0.213 0.000 2.312 57 D HA -0.102 4.538 4.640 -0.000 0.000 0.211 57 D C 1.673 177.936 176.300 -0.062 0.000 0.964 57 D CA 0.723 54.651 54.000 -0.120 0.000 0.877 57 D CB -0.319 40.425 40.800 -0.093 0.000 0.924 57 D HN 0.302 nan 8.370 nan 0.000 0.515 58 N N 0.608 119.286 118.700 -0.037 0.000 2.309 58 N HA -0.125 4.615 4.740 -0.000 0.000 0.182 58 N C 1.693 177.211 175.510 0.014 0.000 1.018 58 N CA 0.698 53.753 53.050 0.008 0.000 0.876 58 N CB -0.745 37.766 38.487 0.041 0.000 0.972 58 N HN 0.077 nan 8.380 nan 0.000 0.434 59 V N 0.914 120.826 119.914 -0.003 0.000 2.270 59 V HA -0.153 3.967 4.120 -0.000 0.000 0.245 59 V C 2.438 178.534 176.094 0.002 0.000 1.043 59 V CA 1.760 64.068 62.300 0.013 0.000 1.014 59 V CB -0.553 31.276 31.823 0.011 0.000 0.645 59 V HN 0.154 nan 8.190 nan 0.000 0.447 60 M N 0.766 120.352 119.600 -0.023 0.000 2.159 60 M HA -0.137 4.343 4.480 -0.000 0.000 0.263 60 M C 2.265 178.575 176.300 0.016 0.000 1.063 60 M CA 2.280 57.578 55.300 -0.003 0.000 1.110 60 M CB -0.920 31.670 32.600 -0.016 0.000 1.374 60 M HN 0.638 nan 8.290 nan 0.000 0.411 61 T N -2.567 111.995 114.554 0.013 0.000 2.904 61 T HA 0.073 4.423 4.350 -0.000 0.000 0.267 61 T C 1.956 176.678 174.700 0.037 0.000 1.059 61 T CA 0.979 63.096 62.100 0.030 0.000 1.137 61 T CB -0.686 68.196 68.868 0.025 0.000 0.879 61 T HN 0.309 nan 8.240 nan 0.000 0.467 62 A N 2.005 124.844 122.820 0.033 0.000 1.933 62 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 62 A C 2.444 180.049 177.584 0.036 0.000 1.175 62 A CA 1.368 53.428 52.037 0.038 0.000 0.628 62 A CB -0.496 18.526 19.000 0.036 0.000 0.814 62 A HN 0.434 nan 8.150 nan 0.000 0.444 63 E N -0.369 119.848 120.200 0.029 0.000 2.150 63 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 63 E C 2.022 178.637 176.600 0.024 0.000 0.985 63 E CA 0.970 57.383 56.400 0.022 0.000 0.814 63 E CB -0.416 29.297 29.700 0.022 0.000 0.752 63 E HN 0.729 nan 8.360 nan 0.000 0.466 64 M N 0.088 119.711 119.600 0.038 0.000 2.117 64 M HA -0.151 4.329 4.480 -0.000 0.000 0.262 64 M C 2.296 178.628 176.300 0.053 0.000 1.065 64 M CA 1.449 56.777 55.300 0.046 0.000 1.114 64 M CB -0.221 32.417 32.600 0.064 0.000 1.361 64 M HN -0.018 nan 8.290 nan 0.000 0.408 65 R N 0.196 120.741 120.500 0.075 0.000 2.081 65 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 65 R C 2.176 178.480 176.300 0.007 0.000 1.131 65 R CA 1.224 57.398 56.100 0.125 0.000 0.960 65 R CB -0.302 30.095 30.300 0.163 0.000 0.856 65 R HN 0.401 nan 8.270 nan 0.000 0.436 66 K N 0.566 120.961 120.400 -0.009 0.000 2.057 66 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 66 K C 2.120 178.668 176.600 -0.087 0.000 1.049 66 K CA 1.261 57.516 56.287 -0.054 0.000 0.931 66 K CB -0.145 32.341 32.500 -0.024 0.000 0.714 66 K HN 0.145 nan 8.250 nan 0.000 0.440 67 I N 0.931 121.467 120.570 -0.056 0.000 2.226 67 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 67 I C 2.499 178.559 176.117 -0.095 0.000 1.100 67 I CA 1.103 62.363 61.300 -0.065 0.000 1.374 67 I CB -0.342 37.633 38.000 -0.041 0.000 1.057 67 I HN 0.159 nan 8.210 nan 0.000 0.413 68 A N 0.286 123.053 122.820 -0.088 0.000 1.877 68 A HA -0.269 4.051 4.320 -0.000 0.000 0.216 68 A C 2.387 179.801 177.584 -0.282 0.000 1.186 68 A CA 1.897 53.876 52.037 -0.096 0.000 0.620 68 A CB -0.638 18.406 19.000 0.072 0.000 0.822 68 A HN 0.425 nan 8.150 nan 0.000 0.443 69 M N -0.566 118.713 119.600 -0.535 0.000 2.132 69 M HA -0.081 4.399 4.480 -0.000 0.000 0.263 69 M C 2.271 178.400 176.300 -0.284 0.000 1.065 69 M CA 1.477 56.390 55.300 -0.646 0.000 1.122 69 M CB -0.201 31.987 32.600 -0.687 0.000 1.365 69 M HN 0.435 nan 8.290 nan 0.000 0.411 70 A N 0.212 122.916 122.820 -0.194 0.000 1.902 70 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 70 A C 2.271 179.798 177.584 -0.096 0.000 1.181 70 A CA 1.886 53.852 52.037 -0.118 0.000 0.623 70 A CB -1.149 17.797 19.000 -0.090 0.000 0.818 70 A HN 0.630 nan 8.150 nan 0.000 0.443 71 A N -0.536 122.225 122.820 -0.098 0.000 1.877 71 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 71 A C 2.237 179.789 177.584 -0.053 0.000 1.186 71 A CA 1.880 53.874 52.037 -0.071 0.000 0.620 71 A CB -1.011 17.947 19.000 -0.070 0.000 0.822 71 A HN 0.417 nan 8.150 nan 0.000 0.443 72 V N -0.047 119.831 119.914 -0.060 0.000 2.343 72 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 72 V C 2.544 178.622 176.094 -0.026 0.000 1.051 72 V CA 1.978 64.264 62.300 -0.024 0.000 1.036 72 V CB -0.707 31.113 31.823 -0.004 0.000 0.654 72 V HN 0.555 nan 8.190 nan 0.000 0.451 73 L N 0.475 121.667 121.223 -0.051 0.000 2.156 73 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 73 L C 2.383 179.236 176.870 -0.028 0.000 1.095 73 L CA 1.721 56.539 54.840 -0.036 0.000 0.770 73 L CB -0.372 41.658 42.059 -0.049 0.000 0.914 73 L HN 0.539 nan 8.230 nan 0.000 0.439 74 S N -1.923 113.756 115.700 -0.035 0.000 2.511 74 S HA 0.233 4.703 4.470 -0.000 0.000 0.214 74 S C 1.531 176.117 174.600 -0.023 0.000 0.997 74 S CA 0.333 58.516 58.200 -0.028 0.000 0.908 74 S CB 0.918 64.098 63.200 -0.034 0.000 0.803 74 S HN 0.446 nan 8.310 nan 0.000 0.504 75 G N 1.441 110.228 108.800 -0.022 0.000 2.179 75 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 75 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 75 G C 0.038 174.924 174.900 -0.024 0.000 0.977 75 G CA 0.313 45.403 45.100 -0.017 0.000 0.641 75 G HN 0.501 nan 8.290 nan 0.000 0.533 76 M N 0.543 120.122 119.600 -0.034 0.000 2.245 76 M HA 0.358 4.838 4.480 -0.000 0.000 0.344 76 M C 1.173 177.442 176.300 -0.052 0.000 1.170 76 M CA 0.260 55.535 55.300 -0.042 0.000 1.135 76 M CB 0.513 33.083 32.600 -0.049 0.000 1.574 76 M HN 0.231 nan 8.290 nan 0.000 0.452 77 R N 0.926 121.392 120.500 -0.057 0.000 2.543 77 R HA 0.643 4.983 4.340 -0.000 0.000 0.268 77 R C -0.758 175.481 176.300 -0.101 0.000 1.067 77 R CA -0.613 55.445 56.100 -0.069 0.000 1.142 77 R CB 1.097 31.362 30.300 -0.059 0.000 1.110 77 R HN 0.620 nan 8.270 nan 0.000 0.549 78 V N -1.062 118.776 119.914 -0.126 0.000 3.001 78 V HA 0.587 4.707 4.120 -0.000 0.000 0.314 78 V C -0.996 174.975 176.094 -0.204 0.000 1.099 78 V CA -1.144 61.050 62.300 -0.175 0.000 0.989 78 V CB 2.334 34.051 31.823 -0.177 0.000 1.040 78 V HN 0.651 nan 8.190 nan 0.000 0.434 79 N N 3.152 121.684 118.700 -0.280 0.000 2.321 79 N HA 0.735 5.475 4.740 -0.000 0.000 0.299 79 N C -1.014 174.374 175.510 -0.202 0.000 1.048 79 N CA -0.407 52.490 53.050 -0.255 0.000 0.836 79 N CB 2.097 40.389 38.487 -0.325 0.000 1.269 79 N HN 0.759 nan 8.380 nan 0.000 0.486 80 M N 0.390 119.979 119.600 -0.019 0.000 2.530 80 M HA 0.352 4.832 4.480 -0.000 0.000 0.307 80 M C -0.828 175.587 176.300 0.192 0.000 1.161 80 M CA -0.763 54.581 55.300 0.074 0.000 0.903 80 M CB 2.725 35.175 32.600 -0.250 0.000 1.711 80 M HN 0.429 nan 8.290 nan 0.000 0.451 81 c N 2.895 121.603 118.600 0.180 0.000 2.258 81 c HA 0.880 5.450 4.570 -0.000 0.000 0.321 81 c C -0.252 173.816 174.090 -0.036 0.000 1.168 81 c CA -0.180 56.157 56.329 0.012 0.000 1.531 81 c CB -1.154 41.276 42.510 -0.134 0.000 2.095 81 c HN 0.820 nan 8.230 nan 0.000 0.449 82 A N 4.318 127.077 122.820 -0.101 0.000 2.371 82 A HA 0.746 5.066 4.320 -0.000 0.000 0.311 82 A C -0.295 177.076 177.584 -0.355 0.000 1.068 82 A CA -0.267 51.657 52.037 -0.189 0.000 0.744 82 A CB 1.441 20.477 19.000 0.060 0.000 1.239 82 A HN 0.920 nan 8.150 nan 0.000 0.435 83 S N 2.815 118.088 115.700 -0.712 0.000 2.489 83 S HA 0.502 4.972 4.470 -0.000 0.000 0.277 83 S C -1.567 172.842 174.600 -0.319 0.000 1.230 83 S CA -1.395 56.367 58.200 -0.730 0.000 1.053 83 S CB 0.756 63.149 63.200 -1.345 0.000 0.955 83 S HN 0.504 nan 8.310 nan 0.000 0.488 84 P HA 0.155 nan 4.420 nan 0.000 0.245 84 P C 1.079 178.330 177.300 -0.080 0.000 1.212 84 P CA 0.244 63.282 63.100 -0.103 0.000 0.774 84 P CB -0.054 31.606 31.700 -0.067 0.000 0.999 85 A N -0.148 122.622 122.820 -0.083 0.000 1.908 85 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 85 A C 1.744 179.320 177.584 -0.014 0.000 1.181 85 A CA 1.396 53.417 52.037 -0.026 0.000 0.627 85 A CB -1.037 17.974 19.000 0.018 0.000 0.818 85 A HN 0.302 nan 8.150 nan 0.000 0.445 86 S N -1.748 113.939 115.700 -0.021 0.000 2.722 86 S HA 0.570 5.040 4.470 -0.000 0.000 0.292 86 S C -0.257 174.329 174.600 -0.023 0.000 1.135 86 S CA -0.304 57.896 58.200 -0.001 0.000 1.003 86 S CB 1.260 64.477 63.200 0.029 0.000 1.067 86 S HN 0.303 nan 8.310 nan 0.000 0.546 87 S N 2.070 117.763 115.700 -0.011 0.000 2.756 87 S HA 0.600 5.070 4.470 -0.000 0.000 0.303 87 S C -2.582 172.018 174.600 -0.001 0.000 1.135 87 S CA -1.194 56.987 58.200 -0.032 0.000 1.066 87 S CB 0.445 63.619 63.200 -0.042 0.000 1.008 87 S HN 0.559 nan 8.310 nan 0.000 0.482 88 P HA 0.365 nan 4.420 nan 0.000 0.274 88 P C -0.538 176.745 177.300 -0.028 0.000 1.246 88 P CA -0.665 62.408 63.100 -0.045 0.000 0.795 88 P CB 0.376 32.078 31.700 0.004 0.000 1.006 89 N N -0.355 118.279 118.700 -0.111 0.000 2.441 89 N HA 0.125 4.865 4.740 -0.000 0.000 0.251 89 N C -0.562 175.001 175.510 0.088 0.000 1.242 89 N CA -0.057 52.971 53.050 -0.037 0.000 0.898 89 N CB 0.124 38.595 38.487 -0.026 0.000 1.100 89 N HN 0.083 nan 8.380 nan 0.000 0.443 90 V N 2.596 122.502 119.914 -0.014 0.000 2.427 90 V HA 0.344 4.464 4.120 -0.000 0.000 0.286 90 V C 0.663 176.701 176.094 -0.094 0.000 1.034 90 V CA -0.722 61.573 62.300 -0.008 0.000 0.893 90 V CB 0.992 32.817 31.823 0.003 0.000 0.982 90 V HN 0.453 nan 8.190 nan 0.000 0.452 91 I N 4.490 125.098 120.570 0.064 0.000 2.396 91 I HA 0.110 4.280 4.170 -0.000 0.000 0.289 91 I C 0.265 176.516 176.117 0.223 0.000 1.056 91 I CA 0.176 61.511 61.300 0.059 0.000 1.365 91 I CB 0.784 38.820 38.000 0.060 0.000 1.407 91 I HN 0.729 nan 8.210 nan 0.000 0.509 92 W N 5.256 126.574 121.300 0.030 0.000 2.907 92 W HA 0.449 5.109 4.660 -0.000 0.000 0.271 92 W C 0.622 177.143 176.519 0.004 0.000 1.253 92 W CA -0.419 56.929 57.345 0.005 0.000 1.501 92 W CB 0.007 29.456 29.460 -0.017 0.000 1.047 92 W HN 0.454 nan 8.180 nan 0.000 0.610 93 A N 0.263 123.229 122.820 0.243 0.000 2.574 93 A HA 0.693 5.013 4.320 -0.000 0.000 0.297 93 A C -1.680 176.115 177.584 0.353 0.000 1.062 93 A CA -0.490 51.687 52.037 0.234 0.000 0.686 93 A CB 1.551 20.609 19.000 0.097 0.000 1.285 93 A HN 0.028 nan 8.150 nan 0.000 0.403 94 I N 0.167 120.945 120.570 0.347 0.000 2.802 94 I HA 0.644 4.814 4.170 -0.000 0.000 0.298 94 I C -1.154 174.933 176.117 -0.049 0.000 1.176 94 I CA -0.310 61.074 61.300 0.140 0.000 1.025 94 I CB 2.124 40.139 38.000 0.025 0.000 1.243 94 I HN 0.843 nan 8.210 nan 0.000 0.424 95 E N 6.533 126.493 120.200 -0.400 0.000 2.265 95 E HA 0.331 4.681 4.350 -0.000 0.000 0.262 95 E C -1.993 174.425 176.600 -0.304 0.000 0.889 95 E CA -0.774 55.343 56.400 -0.473 0.000 0.789 95 E CB 1.963 31.052 29.700 -1.018 0.000 1.221 95 E HN 0.546 nan 8.360 nan 0.000 0.414 96 L N 4.523 125.638 121.223 -0.180 0.000 2.305 96 L HA 0.335 4.675 4.340 -0.000 0.000 0.281 96 L C -0.868 175.929 176.870 -0.121 0.000 1.085 96 L CA 0.258 55.018 54.840 -0.132 0.000 0.813 96 L CB 0.853 42.858 42.059 -0.091 0.000 1.157 96 L HN 0.519 nan 8.230 nan 0.000 0.436 97 E N 3.875 124.009 120.200 -0.109 0.000 2.212 97 E HA 0.665 5.015 4.350 -0.000 0.000 0.268 97 E C -0.245 176.317 176.600 -0.063 0.000 0.902 97 E CA -0.458 55.889 56.400 -0.087 0.000 0.779 97 E CB 1.726 31.372 29.700 -0.091 0.000 1.172 97 E HN 0.602 nan 8.360 nan 0.000 0.409 98 A N 2.869 125.658 122.820 -0.051 0.000 1.938 98 A HA 0.016 4.336 4.320 -0.000 0.000 0.207 98 A C 1.110 178.674 177.584 -0.033 0.000 1.292 98 A CA 0.602 52.615 52.037 -0.040 0.000 0.700 98 A CB -0.321 18.658 19.000 -0.035 0.000 0.947 98 A HN 0.761 nan 8.150 nan 0.000 0.476 99 E N 0.000 120.182 120.200 -0.031 0.000 2.725 99 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 99 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 99 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440