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 2z7c_1_B DATA FIRST_RESID 5 DATA SEQUENCE HVVYIGKKPV MNYVLAVITQ FHEGAKEVSI KARGRAISRA VDVAEIVRNR DATA SEQUENCE FLKDDVDVKE IKIGTEELPT ADGRTTNTST IEIVLARKT 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.256 175.328 -0.120 0.000 0.993 5 H CA 0.000 55.988 56.048 -0.100 0.000 1.023 5 H CB 0.000 29.669 29.762 -0.155 0.000 1.292 6 V N 3.231 123.160 119.914 0.025 0.000 2.841 6 V HA 0.493 4.612 4.120 -0.001 0.000 0.310 6 V C -0.635 175.410 176.094 -0.082 0.000 1.090 6 V CA -0.818 61.412 62.300 -0.118 0.000 0.930 6 V CB 2.520 34.177 31.823 -0.276 0.000 1.014 6 V HN 0.311 nan 8.190 nan 0.000 0.425 7 V N 4.117 123.946 119.914 -0.142 0.000 2.443 7 V HA 0.477 4.597 4.120 -0.001 0.000 0.293 7 V C -1.291 174.761 176.094 -0.071 0.000 1.021 7 V CA -0.745 61.568 62.300 0.023 0.000 0.848 7 V CB 1.525 33.405 31.823 0.096 0.000 0.998 7 V HN 0.749 nan 8.190 nan 0.000 0.424 8 Y N 4.337 124.656 120.300 0.032 0.000 2.308 8 Y HA 0.502 5.051 4.550 -0.001 0.000 0.329 8 Y C 0.487 176.267 175.900 -0.200 0.000 1.111 8 Y CA -1.183 56.888 58.100 -0.047 0.000 1.179 8 Y CB 1.060 39.512 38.460 -0.013 0.000 1.201 8 Y HN 0.370 nan 8.280 nan 0.000 0.483 9 I N 3.944 124.393 120.570 -0.202 0.000 2.347 9 I HA 0.167 4.337 4.170 -0.001 0.000 0.294 9 I C 0.902 176.782 176.117 -0.394 0.000 1.090 9 I CA 0.003 60.925 61.300 -0.631 0.000 1.314 9 I CB -0.309 37.432 38.000 -0.431 0.000 1.423 9 I HN 0.834 nan 8.210 nan 0.000 0.503 10 G N 5.520 114.083 108.800 -0.395 0.000 2.975 10 G HA2 0.160 4.120 3.960 -0.001 0.000 0.159 10 G HA3 0.160 4.120 3.960 -0.001 0.000 0.159 10 G C 0.798 175.734 174.900 0.059 0.000 1.525 10 G CA 0.008 45.110 45.100 0.003 0.000 1.075 10 G HN 0.450 nan 8.290 nan 0.000 0.574 11 K N -0.155 120.347 120.400 0.170 0.000 2.284 11 K HA 0.182 4.502 4.320 -0.001 0.000 0.198 11 K C 1.115 177.849 176.600 0.224 0.000 1.048 11 K CA 0.071 56.445 56.287 0.145 0.000 0.987 11 K CB -0.075 32.480 32.500 0.091 0.000 0.800 11 K HN 0.212 nan 8.250 nan 0.000 0.486 12 K N 1.916 122.505 120.400 0.316 0.000 2.552 12 K HA -0.075 4.245 4.320 -0.001 0.000 0.276 12 K C -2.295 174.446 176.600 0.235 0.000 0.960 12 K CA -0.678 55.712 56.287 0.172 0.000 0.961 12 K CB -0.627 31.787 32.500 -0.143 0.000 0.902 12 K HN 0.045 nan 8.250 nan 0.000 0.515 13 P HA -0.087 nan 4.420 nan 0.000 0.267 13 P C 1.036 178.421 177.300 0.140 0.000 1.200 13 P CA -0.123 63.030 63.100 0.087 0.000 0.772 13 P CB 0.451 32.167 31.700 0.026 0.000 0.855 14 V N 2.399 122.416 119.914 0.171 0.000 2.218 14 V HA -0.353 3.767 4.120 -0.001 0.000 0.251 14 V C 2.265 178.467 176.094 0.179 0.000 1.057 14 V CA 2.055 64.483 62.300 0.214 0.000 1.022 14 V CB -1.436 30.457 31.823 0.118 0.000 0.645 14 V HN 0.531 nan 8.190 nan 0.000 0.451 15 M N 0.477 120.141 119.600 0.107 0.000 2.146 15 M HA -0.264 4.216 4.480 -0.001 0.000 0.256 15 M C 2.005 178.329 176.300 0.041 0.000 1.075 15 M CA 1.840 57.200 55.300 0.101 0.000 1.082 15 M CB -1.950 30.708 32.600 0.098 0.000 1.355 15 M HN 0.606 nan 8.290 nan 0.000 0.402 16 N N -1.007 117.649 118.700 -0.074 0.000 2.104 16 N HA -0.206 4.534 4.740 -0.001 0.000 0.190 16 N C 1.612 176.978 175.510 -0.240 0.000 1.024 16 N CA 1.405 54.321 53.050 -0.224 0.000 0.853 16 N CB -0.253 37.972 38.487 -0.437 0.000 1.008 16 N HN 0.433 nan 8.380 nan 0.000 0.424 17 Y N 0.637 120.971 120.300 0.057 0.000 2.286 17 Y HA -0.084 4.467 4.550 0.001 0.000 0.293 17 Y C 2.607 178.548 175.900 0.068 0.000 1.124 17 Y CA 0.395 58.530 58.100 0.058 0.000 1.178 17 Y CB -0.634 37.857 38.460 0.051 0.000 1.010 17 Y HN -0.062 nan 8.280 nan 0.000 0.536 18 V N -0.197 119.843 119.914 0.210 0.000 2.237 18 V HA -0.239 3.880 4.120 -0.001 0.000 0.245 18 V C 2.075 178.276 176.094 0.179 0.000 1.046 18 V CA 1.712 64.120 62.300 0.179 0.000 1.007 18 V CB -0.793 31.126 31.823 0.160 0.000 0.638 18 V HN 0.369 nan 8.190 nan 0.000 0.445 19 L N 0.518 121.830 121.223 0.149 0.000 2.081 19 L HA -0.169 4.170 4.340 -0.001 0.000 0.212 19 L C 2.907 179.825 176.870 0.080 0.000 1.080 19 L CA 2.686 57.586 54.840 0.100 0.000 0.754 19 L CB -1.844 40.239 42.059 0.039 0.000 0.893 19 L HN 0.597 nan 8.230 nan 0.000 0.433 20 A N -0.648 122.218 122.820 0.076 0.000 1.845 20 A HA -0.177 4.143 4.320 -0.001 0.000 0.215 20 A C 2.367 180.009 177.584 0.096 0.000 1.195 20 A CA 2.042 54.123 52.037 0.075 0.000 0.616 20 A CB -0.887 18.171 19.000 0.095 0.000 0.832 20 A HN 0.228 nan 8.150 nan 0.000 0.443 21 V N 0.564 120.555 119.914 0.130 0.000 2.252 21 V HA -0.342 3.778 4.120 -0.001 0.000 0.249 21 V C 2.457 178.674 176.094 0.206 0.000 1.056 21 V CA 2.251 64.631 62.300 0.133 0.000 1.022 21 V CB -0.899 31.037 31.823 0.188 0.000 0.641 21 V HN 0.575 nan 8.190 nan 0.000 0.445 22 I N 0.174 120.888 120.570 0.241 0.000 2.091 22 I HA -0.311 3.859 4.170 -0.001 0.000 0.239 22 I C 2.619 178.875 176.117 0.231 0.000 1.061 22 I CA 2.227 63.689 61.300 0.270 0.000 1.317 22 I CB -1.028 37.089 38.000 0.194 0.000 1.031 22 I HN 0.363 nan 8.210 nan 0.000 0.401 23 T N 0.394 115.027 114.554 0.133 0.000 2.653 23 T HA -0.273 4.077 4.350 -0.001 0.000 0.268 23 T C 1.864 176.637 174.700 0.121 0.000 1.035 23 T CA 1.425 63.588 62.100 0.105 0.000 1.154 23 T CB -0.391 68.504 68.868 0.044 0.000 0.862 23 T HN 0.359 nan 8.240 nan 0.000 0.441 24 Q N 0.130 119.951 119.800 0.036 0.000 2.062 24 Q HA -0.117 4.222 4.340 -0.001 0.000 0.209 24 Q C 2.216 178.115 176.000 -0.168 0.000 0.996 24 Q CA 1.722 57.449 55.803 -0.127 0.000 0.859 24 Q CB -0.659 27.895 28.738 -0.306 0.000 0.920 24 Q HN 0.581 nan 8.270 nan 0.000 0.415 25 F N -0.405 119.504 119.950 -0.068 0.000 2.146 25 F HA -0.186 4.340 4.527 -0.002 0.000 0.298 25 F C 2.430 178.225 175.800 -0.009 0.000 1.096 25 F CA 1.332 59.296 58.000 -0.060 0.000 1.275 25 F CB -0.405 38.580 39.000 -0.024 0.000 1.008 25 F HN 0.271 nan 8.300 nan 0.000 0.480 26 H N 0.239 119.407 119.070 0.165 0.000 2.492 26 H HA -0.148 4.407 4.556 -0.001 0.000 0.296 26 H C 1.431 176.795 175.328 0.061 0.000 1.095 26 H CA 1.729 57.832 56.048 0.092 0.000 1.281 26 H CB -0.078 29.722 29.762 0.063 0.000 1.374 26 H HN 0.324 nan 8.280 nan 0.000 0.545 27 E N -1.647 118.616 120.200 0.105 0.000 2.474 27 E HA 0.170 4.520 4.350 -0.001 0.000 0.195 27 E C 1.192 177.809 176.600 0.029 0.000 1.039 27 E CA 0.336 56.773 56.400 0.061 0.000 0.881 27 E CB 0.854 30.607 29.700 0.087 0.000 0.970 27 E HN 0.647 nan 8.360 nan 0.000 0.486 28 G N 1.134 109.946 108.800 0.021 0.000 2.253 28 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.209 28 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.209 28 G C 0.559 175.478 174.900 0.031 0.000 0.997 28 G CA -0.368 44.753 45.100 0.034 0.000 0.640 28 G HN 0.458 nan 8.290 nan 0.000 0.496 29 A N 0.273 123.035 122.820 -0.097 0.000 2.600 29 A HA 0.365 4.685 4.320 -0.001 0.000 0.253 29 A C 1.179 178.669 177.584 -0.157 0.000 0.997 29 A CA 1.965 53.761 52.037 -0.401 0.000 0.820 29 A CB 0.160 18.516 19.000 -1.073 0.000 0.888 29 A HN 0.676 nan 8.150 nan 0.000 0.508 30 K N 0.640 121.022 120.400 -0.029 0.000 2.374 30 K HA 0.233 4.553 4.320 -0.001 0.000 0.196 30 K C 0.030 176.696 176.600 0.111 0.000 1.023 30 K CA 0.832 57.179 56.287 0.099 0.000 1.103 30 K CB 0.158 32.713 32.500 0.091 0.000 0.848 30 K HN 0.827 nan 8.250 nan 0.000 0.528 31 E N -0.958 119.190 120.200 -0.087 0.000 2.537 31 E HA 0.246 4.596 4.350 -0.001 0.000 0.301 31 E C -1.887 174.536 176.600 -0.295 0.000 0.990 31 E CA -0.519 55.844 56.400 -0.062 0.000 0.828 31 E CB 1.596 31.320 29.700 0.040 0.000 1.243 31 E HN -0.140 nan 8.360 nan 0.000 0.414 32 V N 2.004 121.744 119.914 -0.290 0.000 2.789 32 V HA 0.602 4.721 4.120 -0.001 0.000 0.311 32 V C -0.700 175.347 176.094 -0.078 0.000 1.073 32 V CA -0.847 61.288 62.300 -0.276 0.000 0.921 32 V CB 2.244 33.778 31.823 -0.480 0.000 1.009 32 V HN 0.663 nan 8.190 nan 0.000 0.426 33 S N 4.447 120.100 115.700 -0.079 0.000 2.456 33 S HA 0.668 5.137 4.470 -0.001 0.000 0.316 33 S C -0.525 174.007 174.600 -0.113 0.000 1.089 33 S CA -0.361 57.792 58.200 -0.079 0.000 1.101 33 S CB 1.103 64.243 63.200 -0.100 0.000 0.995 33 S HN 0.506 nan 8.310 nan 0.000 0.468 34 I N 3.659 124.183 120.570 -0.077 0.000 2.282 34 I HA 0.229 4.398 4.170 -0.001 0.000 0.290 34 I C 0.321 176.368 176.117 -0.117 0.000 1.090 34 I CA 0.018 61.266 61.300 -0.086 0.000 1.231 34 I CB 0.037 38.016 38.000 -0.035 0.000 1.434 34 I HN 0.381 nan 8.210 nan 0.000 0.487 35 K N 4.855 125.139 120.400 -0.193 0.000 2.110 35 K HA 0.916 5.235 4.320 -0.001 0.000 0.263 35 K C -0.394 176.162 176.600 -0.074 0.000 0.975 35 K CA -0.748 55.447 56.287 -0.153 0.000 0.895 35 K CB 1.957 34.305 32.500 -0.253 0.000 1.060 35 K HN 0.602 nan 8.250 nan 0.000 0.448 36 A N 2.194 124.995 122.820 -0.033 0.000 2.604 36 A HA 0.569 4.889 4.320 -0.001 0.000 0.295 36 A C -1.452 176.131 177.584 -0.002 0.000 1.067 36 A CA -1.012 51.013 52.037 -0.020 0.000 0.683 36 A CB 1.464 20.427 19.000 -0.061 0.000 1.281 36 A HN 0.893 nan 8.150 nan 0.000 0.407 37 R N 0.899 121.401 120.500 0.004 0.000 2.795 37 R HA 0.796 5.136 4.340 -0.001 0.000 0.275 37 R C 0.491 176.790 176.300 -0.003 0.000 0.981 37 R CA 0.068 56.171 56.100 0.005 0.000 0.917 37 R CB 1.327 31.638 30.300 0.017 0.000 1.202 37 R HN 2.603 nan 8.270 nan 0.000 0.469 38 G N 2.097 110.896 108.800 -0.003 0.000 2.575 38 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.267 38 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.267 38 G C 0.368 175.264 174.900 -0.008 0.000 1.264 38 G CA 0.267 45.364 45.100 -0.004 0.000 0.935 38 G HN 0.770 nan 8.290 nan 0.000 0.568 39 R N 0.579 121.075 120.500 -0.006 0.000 2.371 39 R HA 0.015 4.354 4.340 -0.001 0.000 0.226 39 R C 2.854 179.146 176.300 -0.014 0.000 1.132 39 R CA 1.647 57.743 56.100 -0.007 0.000 1.027 39 R CB -0.485 29.813 30.300 -0.003 0.000 0.848 39 R HN 0.711 nan 8.270 nan 0.000 0.479 40 A N 1.490 124.298 122.820 -0.021 0.000 1.930 40 A HA -0.062 4.258 4.320 -0.001 0.000 0.215 40 A C 2.060 179.617 177.584 -0.044 0.000 1.176 40 A CA 0.635 52.648 52.037 -0.040 0.000 0.632 40 A CB -0.257 18.710 19.000 -0.055 0.000 0.819 40 A HN 0.157 nan 8.150 nan 0.000 0.445 41 I N 1.007 121.557 120.570 -0.033 0.000 2.130 41 I HA -0.430 3.740 4.170 -0.001 0.000 0.241 41 I C 2.945 179.044 176.117 -0.030 0.000 1.023 41 I CA 2.153 63.435 61.300 -0.030 0.000 1.293 41 I CB -0.606 37.382 38.000 -0.020 0.000 1.001 41 I HN 0.551 nan 8.210 nan 0.000 0.407 42 S N 0.915 116.602 115.700 -0.022 0.000 2.380 42 S HA -0.326 4.144 4.470 -0.001 0.000 0.229 42 S C 2.083 176.670 174.600 -0.021 0.000 1.043 42 S CA 1.888 60.078 58.200 -0.018 0.000 1.038 42 S CB -0.629 62.564 63.200 -0.012 0.000 0.872 42 S HN 0.506 nan 8.310 nan 0.000 0.456 43 R N 0.977 121.461 120.500 -0.028 0.000 2.236 43 R HA 0.269 4.608 4.340 -0.001 0.000 0.208 43 R C 2.196 178.468 176.300 -0.047 0.000 1.036 43 R CA 0.811 56.893 56.100 -0.029 0.000 1.001 43 R CB -0.552 29.728 30.300 -0.034 0.000 0.896 43 R HN 0.547 nan 8.270 nan 0.000 0.464 44 A N -0.119 122.666 122.820 -0.058 0.000 2.016 44 A HA 0.013 4.333 4.320 -0.001 0.000 0.217 44 A C 1.933 179.496 177.584 -0.035 0.000 1.162 44 A CA 0.857 52.857 52.037 -0.062 0.000 0.662 44 A CB 0.066 19.028 19.000 -0.063 0.000 0.812 44 A HN 0.194 nan 8.150 nan 0.000 0.450 45 V N 0.298 120.195 119.914 -0.029 0.000 2.535 45 V HA -0.141 3.979 4.120 -0.001 0.000 0.246 45 V C 1.987 178.067 176.094 -0.023 0.000 1.045 45 V CA 1.670 63.956 62.300 -0.023 0.000 1.058 45 V CB -0.742 31.069 31.823 -0.021 0.000 0.689 45 V HN 0.417 nan 8.190 nan 0.000 0.461 46 D N 0.909 121.297 120.400 -0.020 0.000 2.156 46 D HA -0.179 4.461 4.640 -0.001 0.000 0.190 46 D C 2.232 178.518 176.300 -0.024 0.000 0.998 46 D CA 1.862 55.849 54.000 -0.021 0.000 0.842 46 D CB -0.789 40.008 40.800 -0.006 0.000 0.974 46 D HN 0.244 nan 8.370 nan 0.000 0.447 47 V N 1.848 121.761 119.914 -0.002 0.000 2.225 47 V HA -0.374 3.745 4.120 -0.001 0.000 0.252 47 V C 2.591 178.683 176.094 -0.002 0.000 1.055 47 V CA 2.837 65.148 62.300 0.017 0.000 1.032 47 V CB -1.268 30.582 31.823 0.046 0.000 0.655 47 V HN 0.330 nan 8.190 nan 0.000 0.458 48 A N -0.999 121.822 122.820 0.002 0.000 1.971 48 A HA -0.307 4.013 4.320 -0.001 0.000 0.222 48 A C 2.154 179.724 177.584 -0.024 0.000 1.182 48 A CA 2.294 54.333 52.037 0.002 0.000 0.649 48 A CB -0.522 18.478 19.000 0.000 0.000 0.818 48 A HN 0.666 nan 8.150 nan 0.000 0.458 49 E N -0.265 119.910 120.200 -0.041 0.000 2.016 49 E HA -0.110 4.240 4.350 -0.001 0.000 0.190 49 E C 2.070 178.606 176.600 -0.106 0.000 0.985 49 E CA 1.098 57.460 56.400 -0.062 0.000 0.802 49 E CB -0.529 29.136 29.700 -0.058 0.000 0.762 49 E HN 0.712 nan 8.360 nan 0.000 0.448 50 I N 1.058 121.540 120.570 -0.147 0.000 2.236 50 I HA -0.293 3.877 4.170 -0.001 0.000 0.249 50 I C 2.424 178.353 176.117 -0.314 0.000 1.102 50 I CA 0.915 62.040 61.300 -0.292 0.000 1.365 50 I CB -0.292 37.513 38.000 -0.325 0.000 1.051 50 I HN -0.049 nan 8.210 nan 0.000 0.420 51 V N 1.409 121.235 119.914 -0.146 0.000 2.283 51 V HA -0.235 3.885 4.120 -0.001 0.000 0.243 51 V C 2.542 178.597 176.094 -0.066 0.000 1.039 51 V CA 2.301 64.566 62.300 -0.059 0.000 1.016 51 V CB -0.708 31.130 31.823 0.025 0.000 0.650 51 V HN 0.532 nan 8.190 nan 0.000 0.449 52 R N 0.463 120.921 120.500 -0.070 0.000 2.193 52 R HA 0.022 4.362 4.340 -0.001 0.000 0.213 52 R C 1.551 177.812 176.300 -0.065 0.000 1.055 52 R CA 1.850 57.908 56.100 -0.070 0.000 0.995 52 R CB -0.501 29.766 30.300 -0.054 0.000 0.893 52 R HN 0.571 nan 8.270 nan 0.000 0.459 53 N N -0.572 118.080 118.700 -0.079 0.000 2.388 53 N HA 0.105 4.845 4.740 -0.001 0.000 0.176 53 N C 1.208 176.674 175.510 -0.074 0.000 1.062 53 N CA 0.131 53.137 53.050 -0.072 0.000 0.895 53 N CB 0.386 38.826 38.487 -0.077 0.000 1.018 53 N HN 0.177 nan 8.380 nan 0.000 0.456 54 R N -0.145 120.283 120.500 -0.120 0.000 2.580 54 R HA 0.276 4.616 4.340 -0.001 0.000 0.161 54 R C 1.191 177.579 176.300 0.146 0.000 1.659 54 R CA -0.018 56.035 56.100 -0.080 0.000 1.325 54 R CB -0.309 29.779 30.300 -0.353 0.000 1.254 54 R HN 0.018 nan 8.270 nan 0.000 0.474 55 F N 0.997 120.939 119.950 -0.013 0.000 2.604 55 F HA 0.069 4.596 4.527 0.000 0.000 0.298 55 F C 1.317 177.099 175.800 -0.029 0.000 1.131 55 F CA 0.518 58.510 58.000 -0.013 0.000 1.457 55 F CB 0.372 39.372 39.000 0.000 0.000 1.095 55 F HN 0.002 nan 8.300 nan 0.000 0.574 56 L N -0.541 120.746 121.223 0.107 0.000 3.510 56 L HA 0.082 4.421 4.340 -0.001 0.000 0.324 56 L C 1.722 178.566 176.870 -0.044 0.000 1.307 56 L CA -0.056 54.782 54.840 -0.004 0.000 1.011 56 L CB 0.153 42.154 42.059 -0.098 0.000 1.422 56 L HN -0.087 nan 8.230 nan 0.000 0.617 57 K N 1.016 121.409 120.400 -0.011 0.000 2.117 57 K HA -0.264 4.056 4.320 -0.001 0.000 0.215 57 K C 0.631 177.210 176.600 -0.035 0.000 1.053 57 K CA 2.390 58.663 56.287 -0.024 0.000 0.935 57 K CB 0.159 32.657 32.500 -0.002 0.000 0.719 57 K HN 0.347 nan 8.250 nan 0.000 0.460 58 D N 0.362 120.744 120.400 -0.030 0.000 2.340 58 D HA -0.040 4.599 4.640 -0.001 0.000 0.220 58 D C -0.051 176.217 176.300 -0.054 0.000 1.039 58 D CA 0.735 54.715 54.000 -0.034 0.000 0.866 58 D CB 0.303 41.090 40.800 -0.020 0.000 0.913 58 D HN 0.502 nan 8.370 nan 0.000 0.523 59 D N -0.712 119.635 120.400 -0.088 0.000 2.672 59 D HA 0.160 4.800 4.640 -0.001 0.000 0.287 59 D C -0.222 175.953 176.300 -0.208 0.000 1.559 59 D CA -0.445 53.483 54.000 -0.120 0.000 0.796 59 D CB 0.099 40.835 40.800 -0.107 0.000 1.181 59 D HN -0.097 nan 8.370 nan 0.000 0.458 60 V N 1.019 120.810 119.914 -0.204 0.000 2.950 60 V HA 0.546 4.666 4.120 -0.001 0.000 0.295 60 V C -2.101 173.905 176.094 -0.146 0.000 1.297 60 V CA -0.561 61.576 62.300 -0.270 0.000 0.962 60 V CB 2.379 33.871 31.823 -0.551 0.000 1.081 60 V HN 0.314 nan 8.190 nan 0.000 0.432 61 D N 3.931 124.278 120.400 -0.088 0.000 2.610 61 D HA 0.487 5.127 4.640 -0.001 0.000 0.271 61 D C -0.853 175.443 176.300 -0.007 0.000 1.174 61 D CA -0.610 53.365 54.000 -0.043 0.000 0.949 61 D CB 2.027 42.808 40.800 -0.032 0.000 1.430 61 D HN 0.364 nan 8.370 nan 0.000 0.467 62 V N 1.622 121.535 119.914 -0.002 0.000 2.415 62 V HA 0.088 4.208 4.120 -0.001 0.000 0.267 62 V C 1.725 177.828 176.094 0.015 0.000 1.042 62 V CA -0.078 62.229 62.300 0.012 0.000 1.000 62 V CB 0.623 32.447 31.823 0.003 0.000 1.015 62 V HN 0.607 nan 8.190 nan 0.000 0.478 63 K N 4.371 124.788 120.400 0.029 0.000 2.167 63 K HA 0.031 4.350 4.320 -0.001 0.000 0.203 63 K C 0.572 177.182 176.600 0.017 0.000 1.052 63 K CA 1.147 57.450 56.287 0.026 0.000 0.956 63 K CB 0.477 33.001 32.500 0.040 0.000 0.735 63 K HN 0.946 nan 8.250 nan 0.000 0.451 64 E N -0.752 119.457 120.200 0.015 0.000 2.389 64 E HA 0.212 4.561 4.350 -0.001 0.000 0.281 64 E C -1.469 175.133 176.600 0.004 0.000 1.111 64 E CA -0.749 55.656 56.400 0.007 0.000 0.869 64 E CB 0.587 30.291 29.700 0.007 0.000 1.259 64 E HN 0.010 nan 8.360 nan 0.000 0.434 65 I N 1.117 121.686 120.570 -0.001 0.000 2.498 65 I HA 0.489 4.658 4.170 -0.001 0.000 0.290 65 I C -0.550 175.563 176.117 -0.006 0.000 1.032 65 I CA -0.901 60.396 61.300 -0.005 0.000 1.073 65 I CB 2.029 40.025 38.000 -0.006 0.000 1.251 65 I HN 0.388 nan 8.210 nan 0.000 0.426 66 K N 6.417 126.811 120.400 -0.009 0.000 2.328 66 K HA 0.789 5.109 4.320 -0.001 0.000 0.246 66 K C -0.989 175.605 176.600 -0.009 0.000 0.955 66 K CA -0.771 55.511 56.287 -0.008 0.000 0.817 66 K CB 3.192 35.687 32.500 -0.008 0.000 1.208 66 K HN 0.595 nan 8.250 nan 0.000 0.432 67 I N -2.857 117.709 120.570 -0.006 0.000 3.174 67 I HA 0.880 5.050 4.170 -0.001 0.000 0.313 67 I C -0.329 175.786 176.117 -0.003 0.000 1.155 67 I CA -0.750 60.546 61.300 -0.005 0.000 0.977 67 I CB 2.470 40.467 38.000 -0.005 0.000 1.248 67 I HN 0.730 nan 8.210 nan 0.000 0.453 68 G N 0.680 109.479 108.800 -0.001 0.000 2.348 68 G HA2 0.508 4.467 3.960 -0.001 0.000 0.296 68 G HA3 0.508 4.467 3.960 -0.001 0.000 0.296 68 G C -1.650 173.251 174.900 0.002 0.000 1.258 68 G CA -0.001 45.099 45.100 0.001 0.000 0.868 68 G HN 0.843 nan 8.290 nan 0.000 0.488 69 T N -0.667 113.889 114.554 0.003 0.000 2.900 69 T HA 0.664 5.014 4.350 -0.001 0.000 0.303 69 T C -1.566 173.138 174.700 0.006 0.000 1.142 69 T CA -0.024 62.079 62.100 0.004 0.000 1.007 69 T CB 1.816 70.686 68.868 0.002 0.000 1.156 69 T HN 1.071 nan 8.240 nan 0.000 0.490 70 E N 1.930 122.134 120.200 0.007 0.000 2.340 70 E HA 0.562 4.912 4.350 -0.001 0.000 0.273 70 E C -1.036 175.567 176.600 0.006 0.000 0.891 70 E CA -0.988 55.417 56.400 0.008 0.000 0.757 70 E CB 1.620 31.327 29.700 0.012 0.000 1.231 70 E HN 0.528 nan 8.360 nan 0.000 0.439 71 E N 1.808 122.011 120.200 0.005 0.000 2.366 71 E HA 0.303 4.652 4.350 -0.001 0.000 0.266 71 E C -0.535 176.066 176.600 0.003 0.000 1.051 71 E CA -0.444 55.958 56.400 0.003 0.000 0.884 71 E CB 1.119 30.821 29.700 0.003 0.000 1.006 71 E HN 0.390 nan 8.360 nan 0.000 0.417 72 L N 3.861 125.085 121.223 0.002 0.000 2.492 72 L HA 0.279 4.618 4.340 -0.001 0.000 0.258 72 L C -2.479 174.391 176.870 -0.001 0.000 1.028 72 L CA -2.143 52.697 54.840 0.000 0.000 0.900 72 L CB 1.617 43.677 42.059 0.000 0.000 1.191 72 L HN 0.194 nan 8.230 nan 0.000 0.459 73 P HA -0.031 nan 4.420 nan 0.000 0.256 73 P C 0.039 177.338 177.300 -0.002 0.000 1.173 73 P CA 0.647 63.746 63.100 -0.001 0.000 0.768 73 P CB 0.584 32.283 31.700 -0.002 0.000 0.758 74 T N 0.315 114.869 114.554 -0.001 0.000 2.598 74 T HA 0.681 5.031 4.350 -0.001 0.000 0.254 74 T C 0.046 174.745 174.700 -0.001 0.000 0.889 74 T CA -0.905 61.194 62.100 -0.001 0.000 1.091 74 T CB 0.208 69.075 68.868 -0.001 0.000 1.437 74 T HN 0.206 nan 8.240 nan 0.000 0.542 75 A N 1.681 124.500 122.820 -0.001 0.000 2.572 75 A HA 0.371 4.691 4.320 -0.001 0.000 0.256 75 A C 0.707 178.291 177.584 -0.001 0.000 1.041 75 A CA 1.039 53.075 52.037 -0.001 0.000 0.790 75 A CB -1.976 17.024 19.000 -0.001 0.000 0.947 75 A HN 1.238 nan 8.150 nan 0.000 0.518 76 D N 1.089 121.488 120.400 -0.001 0.000 3.635 76 D HA -0.171 4.468 4.640 -0.001 0.000 0.258 76 D C 0.724 177.024 176.300 -0.001 0.000 1.899 76 D CA 2.151 56.151 54.000 -0.001 0.000 1.163 76 D CB -1.122 39.678 40.800 -0.000 0.000 0.848 76 D HN 1.234 nan 8.370 nan 0.000 1.044 77 G N 0.979 109.779 108.800 -0.001 0.000 3.541 77 G HA2 0.455 4.415 3.960 -0.001 0.000 0.253 77 G HA3 0.455 4.415 3.960 -0.001 0.000 0.253 77 G C 0.142 175.042 174.900 -0.000 0.000 1.017 77 G CA -0.001 45.099 45.100 -0.001 0.000 1.832 77 G HN 0.372 nan 8.290 nan 0.000 0.649 78 R N 0.288 120.788 120.500 -0.000 0.000 2.670 78 R HA 0.555 4.894 4.340 -0.001 0.000 0.289 78 R C -0.588 175.712 176.300 -0.000 0.000 0.965 78 R CA -0.558 55.541 56.100 -0.000 0.000 0.899 78 R CB 1.923 32.223 30.300 -0.000 0.000 1.173 78 R HN 0.299 nan 8.270 nan 0.000 0.456 79 T N -1.510 113.044 114.554 0.000 0.000 2.829 79 T HA 0.342 4.692 4.350 -0.001 0.000 0.280 79 T C -0.079 174.621 174.700 0.000 0.000 0.999 79 T CA -0.720 61.381 62.100 0.000 0.000 0.983 79 T CB 2.049 70.918 68.868 0.001 0.000 0.968 79 T HN 0.396 nan 8.240 nan 0.000 0.446 80 T N 2.568 117.122 114.554 0.001 0.000 2.895 80 T HA 0.458 4.808 4.350 -0.001 0.000 0.283 80 T C -0.469 174.232 174.700 0.001 0.000 1.014 80 T CA -0.843 61.257 62.100 0.001 0.000 1.037 80 T CB 0.421 69.290 68.868 0.001 0.000 1.006 80 T HN 0.641 nan 8.240 nan 0.000 0.468 81 N N 2.238 120.939 118.700 0.001 0.000 2.492 81 N HA 0.560 5.300 4.740 -0.001 0.000 0.289 81 N C -0.579 174.932 175.510 0.002 0.000 1.133 81 N CA -0.358 52.693 53.050 0.002 0.000 0.961 81 N CB 1.855 40.343 38.487 0.002 0.000 1.186 81 N HN 0.835 nan 8.380 nan 0.000 0.493 82 T N -2.742 111.814 114.554 0.003 0.000 2.956 82 T HA 0.436 4.786 4.350 -0.001 0.000 0.312 82 T C -0.370 174.332 174.700 0.003 0.000 1.151 82 T CA -0.853 61.248 62.100 0.002 0.000 1.024 82 T CB 0.920 69.790 68.868 0.003 0.000 1.140 82 T HN 0.206 nan 8.240 nan 0.000 0.473 83 S N 2.065 117.765 115.700 0.001 0.000 2.592 83 S HA 0.697 5.167 4.470 -0.001 0.000 0.271 83 S C 0.528 175.128 174.600 0.001 0.000 1.326 83 S CA -0.663 57.537 58.200 0.000 0.000 1.024 83 S CB 0.763 63.962 63.200 -0.002 0.000 0.921 83 S HN 1.165 nan 8.310 nan 0.000 0.527 84 T N -0.537 114.017 114.554 0.001 0.000 2.909 84 T HA 0.725 5.075 4.350 -0.001 0.000 0.299 84 T C -0.776 173.921 174.700 -0.005 0.000 1.073 84 T CA -0.742 61.359 62.100 0.002 0.000 0.999 84 T CB 1.005 69.879 68.868 0.010 0.000 1.098 84 T HN 0.590 nan 8.240 nan 0.000 0.477 85 I N 1.100 121.663 120.570 -0.011 0.000 2.647 85 I HA 0.594 4.764 4.170 -0.001 0.000 0.295 85 I C -0.995 175.104 176.117 -0.030 0.000 1.078 85 I CA -0.794 60.495 61.300 -0.018 0.000 1.048 85 I CB 2.087 40.074 38.000 -0.020 0.000 1.239 85 I HN 0.980 nan 8.210 nan 0.000 0.421 86 E N 8.303 128.484 120.200 -0.030 0.000 2.873 86 E HA 0.338 4.687 4.350 -0.001 0.000 0.232 86 E C -1.324 175.256 176.600 -0.034 0.000 1.123 86 E CA -0.522 55.851 56.400 -0.044 0.000 0.809 86 E CB 0.727 30.402 29.700 -0.041 0.000 1.366 86 E HN 0.546 nan 8.360 nan 0.000 0.400 87 I N 3.120 123.671 120.570 -0.033 0.000 2.452 87 I HA 0.103 4.273 4.170 -0.001 0.000 0.287 87 I C -0.081 176.031 176.117 -0.007 0.000 1.079 87 I CA -0.498 60.792 61.300 -0.016 0.000 1.387 87 I CB 1.041 39.034 38.000 -0.011 0.000 1.404 87 I HN 0.146 nan 8.210 nan 0.000 0.522 88 V N 7.865 127.783 119.914 0.007 0.000 2.370 88 V HA 0.398 4.517 4.120 -0.001 0.000 0.283 88 V C 0.079 176.209 176.094 0.059 0.000 1.023 88 V CA -0.560 61.754 62.300 0.024 0.000 0.857 88 V CB 1.273 33.107 31.823 0.018 0.000 0.985 88 V HN 0.475 nan 8.190 nan 0.000 0.443 89 L N 4.597 125.889 121.223 0.115 0.000 2.313 89 L HA 0.876 5.216 4.340 -0.001 0.000 0.283 89 L C 0.284 177.345 176.870 0.319 0.000 1.013 89 L CA -0.369 54.586 54.840 0.192 0.000 0.816 89 L CB 1.697 43.916 42.059 0.266 0.000 1.236 89 L HN 0.744 nan 8.230 nan 0.000 0.419 90 A N 2.855 125.803 122.820 0.213 0.000 2.350 90 A HA 0.790 5.110 4.320 -0.001 0.000 0.318 90 A C -0.611 177.067 177.584 0.156 0.000 1.132 90 A CA -0.738 51.441 52.037 0.237 0.000 0.811 90 A CB 1.475 20.548 19.000 0.121 0.000 1.313 90 A HN 0.713 nan 8.150 nan 0.000 0.454 91 R N 0.842 121.464 120.500 0.204 0.000 2.438 91 R HA 0.257 4.597 4.340 -0.001 0.000 0.287 91 R C -0.585 175.716 176.300 0.001 0.000 1.077 91 R CA 0.396 56.525 56.100 0.047 0.000 1.034 91 R CB 0.115 30.497 30.300 0.136 0.000 0.993 91 R HN 0.566 nan 8.270 nan 0.000 0.459 92 K N 3.494 123.862 120.400 -0.052 0.000 2.349 92 K HA 0.123 4.443 4.320 -0.001 0.000 0.289 92 K C -0.343 176.247 176.600 -0.017 0.000 1.064 92 K CA 0.123 56.390 56.287 -0.034 0.000 0.947 92 K CB 0.645 33.115 32.500 -0.051 0.000 1.007 92 K HN 0.817 nan 8.250 nan 0.000 0.478 93 T N 0.000 114.552 114.554 -0.003 0.000 3.816 93 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 93 T CA 0.000 62.101 62.100 0.001 0.000 1.349 93 T CB 0.000 68.874 68.868 0.011 0.000 0.612 93 T HN 0.000 nan 8.240 nan 0.000 0.658