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 3ofp_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNXXXXXR WNAVLKLQTL DATA SEQUENCE PRDSSPSRQR NRCRQTGRPH GFLRKFGLSR IKVREAAMRG EIPGLKKASW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.560 177.584 -0.040 0.000 1.274 1 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 2 K N -0.478 119.905 120.400 -0.029 0.000 5.420 2 K HA -0.192 4.128 4.320 0.000 0.000 0.407 2 K C 0.183 176.770 176.600 -0.022 0.000 1.074 2 K CA 0.808 57.081 56.287 -0.023 0.000 1.247 2 K CB -0.711 31.775 32.500 -0.024 0.000 1.725 2 K HN 0.520 nan 8.250 nan 0.000 0.408 3 Q N 0.495 120.285 119.800 -0.017 0.000 2.368 3 Q HA -0.131 4.209 4.340 0.000 0.000 0.210 3 Q C 1.850 177.842 176.000 -0.013 0.000 0.982 3 Q CA 1.979 57.773 55.803 -0.015 0.000 0.884 3 Q CB 0.117 28.849 28.738 -0.011 0.000 0.933 3 Q HN 0.746 nan 8.270 nan 0.000 0.460 4 S N -1.591 114.102 115.700 -0.012 0.000 2.428 4 S HA -0.051 4.419 4.470 0.000 0.000 0.230 4 S C 1.716 176.308 174.600 -0.012 0.000 1.014 4 S CA 0.630 58.824 58.200 -0.010 0.000 0.957 4 S CB -0.013 63.181 63.200 -0.009 0.000 0.784 4 S HN 0.173 nan 8.310 nan 0.000 0.499 5 M N 1.751 121.341 119.600 -0.017 0.000 2.216 5 M HA 0.188 4.668 4.480 0.000 0.000 0.264 5 M C 2.304 178.590 176.300 -0.023 0.000 1.080 5 M CA 1.241 56.529 55.300 -0.020 0.000 1.153 5 M CB -1.023 31.562 32.600 -0.025 0.000 1.356 5 M HN 0.399 nan 8.290 nan 0.000 0.432 6 K N 0.367 120.751 120.400 -0.026 0.000 2.152 6 K HA -0.144 4.176 4.320 0.000 0.000 0.206 6 K C 1.809 178.398 176.600 -0.019 0.000 1.048 6 K CA 1.462 57.733 56.287 -0.027 0.000 0.933 6 K CB 0.064 32.548 32.500 -0.027 0.000 0.721 6 K HN 0.222 nan 8.250 nan 0.000 0.447 7 A N 1.716 124.528 122.820 -0.014 0.000 1.851 7 A HA -0.197 4.123 4.320 0.000 0.000 0.216 7 A C 2.152 179.732 177.584 -0.007 0.000 1.195 7 A CA 1.555 53.587 52.037 -0.008 0.000 0.622 7 A CB -0.705 18.292 19.000 -0.006 0.000 0.831 7 A HN 0.357 nan 8.150 nan 0.000 0.444 8 R N 0.004 120.499 120.500 -0.009 0.000 2.170 8 R HA -0.186 4.154 4.340 0.000 0.000 0.242 8 R C 1.752 178.046 176.300 -0.009 0.000 1.145 8 R CA 1.856 57.951 56.100 -0.008 0.000 0.984 8 R CB -0.209 30.085 30.300 -0.010 0.000 0.869 8 R HN 0.766 nan 8.270 nan 0.000 0.455 9 E N -0.716 119.476 120.200 -0.013 0.000 2.190 9 E HA -0.055 4.295 4.350 0.000 0.000 0.191 9 E C 2.004 178.600 176.600 -0.007 0.000 0.978 9 E CA 0.618 57.010 56.400 -0.014 0.000 0.839 9 E CB 0.146 29.830 29.700 -0.027 0.000 0.787 9 E HN 0.108 nan 8.360 nan 0.000 0.473 10 V N 2.402 122.313 119.914 -0.005 0.000 2.332 10 V HA -0.273 3.847 4.120 0.000 0.000 0.248 10 V C 2.428 178.529 176.094 0.012 0.000 1.055 10 V CA 1.895 64.197 62.300 0.002 0.000 1.038 10 V CB -0.434 31.390 31.823 0.002 0.000 0.651 10 V HN 0.198 nan 8.190 nan 0.000 0.450 11 K N -0.177 120.229 120.400 0.010 0.000 2.288 11 K HA -0.115 4.205 4.320 0.000 0.000 0.201 11 K C 2.337 178.950 176.600 0.021 0.000 1.048 11 K CA 0.929 57.227 56.287 0.017 0.000 0.956 11 K CB -0.027 32.480 32.500 0.011 0.000 0.746 11 K HN 0.359 nan 8.250 nan 0.000 0.461 12 R N -0.076 120.432 120.500 0.014 0.000 2.092 12 R HA -0.056 4.284 4.340 0.000 0.000 0.231 12 R C 2.033 178.357 176.300 0.040 0.000 1.119 12 R CA 1.215 57.326 56.100 0.019 0.000 0.970 12 R CB 0.066 30.370 30.300 0.007 0.000 0.864 12 R HN 0.044 nan 8.270 nan 0.000 0.440 13 V N 0.085 120.019 119.914 0.034 0.000 3.052 13 V HA 0.010 4.130 4.120 0.000 0.000 0.254 13 V C 2.077 178.212 176.094 0.067 0.000 1.100 13 V CA 1.234 63.561 62.300 0.045 0.000 1.112 13 V CB 0.054 31.892 31.823 0.025 0.000 0.738 13 V HN 0.305 nan 8.190 nan 0.000 0.469 14 A N -0.002 122.854 122.820 0.060 0.000 2.125 14 A HA 0.009 4.329 4.320 0.000 0.000 0.219 14 A C 1.803 179.450 177.584 0.106 0.000 1.156 14 A CA 1.170 53.248 52.037 0.069 0.000 0.671 14 A CB -0.376 18.656 19.000 0.052 0.000 0.794 14 A HN 0.539 nan 8.150 nan 0.000 0.459 15 L N -1.097 120.199 121.223 0.121 0.000 2.872 15 L HA 0.264 4.604 4.340 0.000 0.000 0.245 15 L C 1.364 178.407 176.870 0.288 0.000 1.211 15 L CA 0.208 55.152 54.840 0.173 0.000 1.013 15 L CB 0.254 42.344 42.059 0.053 0.000 1.326 15 L HN 0.320 nan 8.230 nan 0.000 0.525 16 A N -0.080 122.901 122.820 0.269 0.000 2.577 16 A HA 0.156 4.476 4.320 0.000 0.000 0.280 16 A C 0.807 178.564 177.584 0.290 0.000 1.331 16 A CA 0.111 52.357 52.037 0.350 0.000 0.935 16 A CB -0.257 18.826 19.000 0.139 0.000 1.082 16 A HN 0.497 nan 8.150 nan 0.000 0.525 17 D N -1.860 118.693 120.400 0.256 0.000 1.903 17 D HA -0.065 4.575 4.640 0.000 0.000 0.387 17 D C 1.209 177.582 176.300 0.121 0.000 1.124 17 D CA 0.131 54.233 54.000 0.171 0.000 1.078 17 D CB -0.613 40.252 40.800 0.108 0.000 1.882 17 D HN 0.194 nan 8.370 nan 0.000 0.529 18 K N -0.190 120.281 120.400 0.119 0.000 2.160 18 K HA -0.112 4.208 4.320 0.000 0.000 0.206 18 K C 1.460 177.993 176.600 -0.111 0.000 1.047 18 K CA 1.604 57.906 56.287 0.025 0.000 0.930 18 K CB -0.014 32.539 32.500 0.087 0.000 0.720 18 K HN 0.240 nan 8.250 nan 0.000 0.450 19 Y N -1.594 118.661 120.300 -0.075 0.000 2.506 19 Y HA 0.135 4.685 4.550 0.000 0.000 0.287 19 Y C 1.060 176.805 175.900 -0.258 0.000 1.147 19 Y CA -0.013 57.954 58.100 -0.221 0.000 1.241 19 Y CB 0.242 38.471 38.460 -0.385 0.000 1.279 19 Y HN -0.136 nan 8.280 nan 0.000 0.527 20 F N 0.509 120.559 119.950 0.167 0.000 2.811 20 F HA 0.311 4.838 4.527 0.000 0.000 0.292 20 F C 1.461 177.295 175.800 0.055 0.000 1.240 20 F CA -0.195 57.861 58.000 0.093 0.000 1.422 20 F CB -0.630 38.415 39.000 0.074 0.000 1.045 20 F HN 0.036 nan 8.300 nan 0.000 0.512 21 A N 1.009 123.912 122.820 0.139 0.000 2.582 21 A HA -0.042 4.278 4.320 0.000 0.000 0.183 21 A C 2.089 179.722 177.584 0.082 0.000 1.414 21 A CA 0.833 52.921 52.037 0.085 0.000 0.708 21 A CB -0.147 18.868 19.000 0.024 0.000 1.020 21 A HN 0.351 nan 8.150 nan 0.000 0.517 22 K N -0.775 119.651 120.400 0.044 0.000 2.314 22 K HA 0.089 4.409 4.320 0.000 0.000 0.198 22 K C 1.984 178.614 176.600 0.049 0.000 1.045 22 K CA 0.288 56.600 56.287 0.042 0.000 0.988 22 K CB 0.005 32.517 32.500 0.020 0.000 0.783 22 K HN 0.304 nan 8.250 nan 0.000 0.484 23 R N 0.385 120.905 120.500 0.034 0.000 2.328 23 R HA 0.019 4.359 4.340 0.000 0.000 0.207 23 R C 1.613 177.964 176.300 0.085 0.000 1.056 23 R CA 0.558 56.674 56.100 0.027 0.000 1.016 23 R CB 0.001 30.286 30.300 -0.025 0.000 0.872 23 R HN 0.097 nan 8.270 nan 0.000 0.471 24 A N 1.523 124.444 122.820 0.168 0.000 2.238 24 A HA -0.090 4.230 4.320 0.000 0.000 0.208 24 A C 0.960 178.668 177.584 0.207 0.000 1.177 24 A CA 0.870 53.115 52.037 0.346 0.000 0.804 24 A CB 0.062 19.337 19.000 0.458 0.000 0.823 24 A HN 0.397 nan 8.150 nan 0.000 0.482 25 E N -2.274 118.002 120.200 0.127 0.000 2.662 25 E HA 0.154 4.504 4.350 0.000 0.000 0.187 25 E C 0.887 177.526 176.600 0.065 0.000 0.924 25 E CA -0.113 56.340 56.400 0.088 0.000 1.330 25 E CB -1.086 28.656 29.700 0.070 0.000 1.136 25 E HN 0.213 nan 8.360 nan 0.000 0.569 26 L N 1.258 122.516 121.223 0.060 0.000 2.072 26 L HA -0.024 4.316 4.340 0.000 0.000 0.205 26 L C 1.640 178.537 176.870 0.045 0.000 1.079 26 L CA 1.950 56.814 54.840 0.041 0.000 0.752 26 L CB 0.138 42.212 42.059 0.026 0.000 0.906 26 L HN 0.160 nan 8.230 nan 0.000 0.436 27 K N -0.317 120.116 120.400 0.056 0.000 2.444 27 K HA 0.186 4.506 4.320 0.000 0.000 0.193 27 K C 1.349 177.990 176.600 0.068 0.000 1.024 27 K CA 0.868 57.192 56.287 0.062 0.000 1.077 27 K CB -0.190 32.349 32.500 0.065 0.000 0.833 27 K HN 0.206 nan 8.250 nan 0.000 0.517 28 A N 1.681 124.540 122.820 0.066 0.000 1.854 28 A HA 0.052 4.372 4.320 0.000 0.000 0.214 28 A C 2.049 179.664 177.584 0.052 0.000 1.192 28 A CA 1.229 53.303 52.037 0.061 0.000 0.611 28 A CB -0.621 18.414 19.000 0.059 0.000 0.832 28 A HN 0.327 nan 8.150 nan 0.000 0.442 29 I N 0.251 120.850 120.570 0.049 0.000 2.916 29 I HA -0.109 4.061 4.170 0.000 0.000 0.267 29 I C 0.799 176.949 176.117 0.056 0.000 1.263 29 I CA 0.522 61.849 61.300 0.046 0.000 1.471 29 I CB -0.169 37.855 38.000 0.040 0.000 1.089 29 I HN 0.225 nan 8.210 nan 0.000 0.468 30 I N -0.615 119.994 120.570 0.065 0.000 3.928 30 I HA 0.096 4.266 4.170 0.000 0.000 0.335 30 I C 1.533 177.700 176.117 0.084 0.000 1.325 30 I CA 0.653 62.005 61.300 0.087 0.000 1.107 30 I CB -0.243 37.817 38.000 0.099 0.000 1.014 30 I HN 0.024 nan 8.210 nan 0.000 0.400 31 S N 0.150 115.889 115.700 0.065 0.000 2.613 31 S HA 0.044 4.514 4.470 0.000 0.000 0.235 31 S C 0.652 175.277 174.600 0.041 0.000 1.073 31 S CA -0.259 57.974 58.200 0.055 0.000 0.899 31 S CB 0.592 63.826 63.200 0.056 0.000 0.818 31 S HN 0.561 nan 8.310 nan 0.000 0.484 32 D N 1.038 121.461 120.400 0.039 0.000 2.447 32 D HA 0.130 4.770 4.640 0.000 0.000 0.265 32 D C 0.018 176.333 176.300 0.026 0.000 1.250 32 D CA -0.515 53.503 54.000 0.029 0.000 1.046 32 D CB 0.179 40.996 40.800 0.028 0.000 1.095 32 D HN -0.060 nan 8.370 nan 0.000 0.555 33 V N 1.698 121.623 119.914 0.019 0.000 2.149 33 V HA 0.207 4.327 4.120 0.000 0.000 0.245 33 V C 0.184 176.288 176.094 0.017 0.000 1.349 33 V CA -0.126 62.183 62.300 0.015 0.000 1.289 33 V CB -2.006 29.823 31.823 0.009 0.000 1.401 33 V HN 0.566 nan 8.190 nan 0.000 0.501 41 W N 1.537 122.843 121.300 0.010 0.000 4.199 41 W HA 0.081 4.741 4.660 0.000 0.000 0.288 41 W C 0.538 177.063 176.519 0.009 0.000 1.244 41 W CA -0.368 56.982 57.345 0.008 0.000 1.309 41 W CB 1.152 30.617 29.460 0.008 0.000 1.199 41 W HN 0.777 nan 8.180 nan 0.000 0.485 42 N N 2.951 121.762 118.700 0.186 0.000 2.023 42 N HA -0.258 4.482 4.740 0.000 0.000 0.200 42 N C 1.708 177.439 175.510 0.369 0.000 1.048 42 N CA 3.319 56.487 53.050 0.197 0.000 0.872 42 N CB -0.234 38.257 38.487 0.006 0.000 1.070 42 N HN 0.476 nan 8.380 nan 0.000 0.441 43 A N -0.887 122.307 122.820 0.622 0.000 2.264 43 A HA 0.110 4.430 4.320 0.000 0.000 0.207 43 A C 1.954 179.626 177.584 0.147 0.000 1.196 43 A CA 0.891 53.107 52.037 0.299 0.000 0.778 43 A CB -0.349 18.783 19.000 0.219 0.000 0.779 43 A HN 0.249 nan 8.150 nan 0.000 0.483 44 V N -0.815 119.219 119.914 0.199 0.000 2.490 44 V HA -0.004 4.116 4.120 0.000 0.000 0.238 44 V C 1.554 177.700 176.094 0.086 0.000 1.056 44 V CA 0.743 63.101 62.300 0.096 0.000 1.075 44 V CB -0.541 31.349 31.823 0.112 0.000 0.746 44 V HN 0.524 nan 8.190 nan 0.000 0.479 45 L N 1.578 122.867 121.223 0.109 0.000 2.994 45 L HA 0.087 4.427 4.340 0.000 0.000 0.256 45 L C 1.478 178.389 176.870 0.068 0.000 1.315 45 L CA 0.375 55.264 54.840 0.082 0.000 1.143 45 L CB -0.584 41.525 42.059 0.083 0.000 1.530 45 L HN 0.311 nan 8.230 nan 0.000 0.422 46 K N -0.452 119.984 120.400 0.060 0.000 2.424 46 K HA 0.125 4.445 4.320 0.000 0.000 0.198 46 K C 1.573 178.194 176.600 0.034 0.000 1.190 46 K CA 0.134 56.450 56.287 0.048 0.000 0.935 46 K CB 0.150 32.682 32.500 0.053 0.000 1.087 46 K HN 0.194 nan 8.250 nan 0.000 0.524 47 L N 2.336 123.576 121.223 0.029 0.000 2.376 47 L HA -0.026 4.314 4.340 0.000 0.000 0.219 47 L C 2.274 179.156 176.870 0.019 0.000 1.133 47 L CA 1.357 56.209 54.840 0.019 0.000 0.816 47 L CB -0.246 41.819 42.059 0.010 0.000 0.933 47 L HN 0.081 nan 8.230 nan 0.000 0.449 48 Q N -0.556 119.259 119.800 0.025 0.000 2.368 48 Q HA -0.140 4.200 4.340 0.000 0.000 0.210 48 Q C 0.707 176.711 176.000 0.005 0.000 0.982 48 Q CA 1.663 57.478 55.803 0.020 0.000 0.884 48 Q CB -0.326 28.440 28.738 0.047 0.000 0.933 48 Q HN 0.426 nan 8.270 nan 0.000 0.460 49 T N 0.780 115.340 114.554 0.010 0.000 3.285 49 T HA 0.243 4.593 4.350 0.000 0.000 0.232 49 T C 0.816 175.509 174.700 -0.011 0.000 0.973 49 T CA -0.174 61.925 62.100 -0.001 0.000 1.023 49 T CB -0.090 68.783 68.868 0.009 0.000 1.158 49 T HN 0.224 nan 8.240 nan 0.000 0.590 50 L N 0.961 122.174 121.223 -0.016 0.000 2.130 50 L HA 0.206 4.546 4.340 0.000 0.000 0.200 50 L C -0.634 176.199 176.870 -0.061 0.000 1.075 50 L CA 0.304 55.148 54.840 0.007 0.000 0.768 50 L CB -0.913 41.207 42.059 0.101 0.000 0.933 50 L HN 0.332 nan 8.230 nan 0.000 0.451 51 P HA 0.282 nan 4.420 nan 0.000 0.301 51 P C -0.858 176.321 177.300 -0.201 0.000 1.309 51 P CA -0.339 62.549 63.100 -0.353 0.000 0.782 51 P CB 1.411 32.601 31.700 -0.851 0.000 1.282 52 R N -0.260 120.134 120.500 -0.178 0.000 2.570 52 R HA 0.303 4.643 4.340 0.000 0.000 0.246 52 R C -0.836 175.421 176.300 -0.072 0.000 1.417 52 R CA 0.090 56.135 56.100 -0.092 0.000 1.525 52 R CB -1.034 29.230 30.300 -0.060 0.000 1.403 52 R HN 0.347 nan 8.270 nan 0.000 0.754 53 D N -1.597 118.758 120.400 -0.074 0.000 2.649 53 D HA -0.023 4.617 4.640 0.000 0.000 0.507 53 D C -0.970 175.334 176.300 0.007 0.000 1.091 53 D CA 0.336 54.316 54.000 -0.033 0.000 1.076 53 D CB 0.386 41.161 40.800 -0.041 0.000 1.647 53 D HN 0.218 nan 8.370 nan 0.000 0.356 54 S N 0.345 116.058 115.700 0.021 0.000 2.429 54 S HA 0.765 5.235 4.470 0.000 0.000 0.302 54 S C -0.182 174.692 174.600 0.457 0.000 1.115 54 S CA -0.413 57.934 58.200 0.244 0.000 1.095 54 S CB 2.223 65.492 63.200 0.114 0.000 0.987 54 S HN 0.038 nan 8.310 nan 0.000 0.474 55 S N 3.020 118.892 115.700 0.287 0.000 2.720 55 S HA 0.280 4.750 4.470 0.000 0.000 0.318 55 S C -2.987 171.529 174.600 -0.139 0.000 0.872 55 S CA -0.860 57.353 58.200 0.022 0.000 0.794 55 S CB 1.141 64.396 63.200 0.092 0.000 1.009 55 S HN 0.544 nan 8.310 nan 0.000 0.491 56 P HA 0.169 nan 4.420 nan 0.000 0.288 56 P C 0.323 177.564 177.300 -0.098 0.000 1.448 56 P CA 0.282 63.264 63.100 -0.197 0.000 0.764 56 P CB -0.258 31.296 31.700 -0.243 0.000 1.472 57 S N -0.400 115.261 115.700 -0.064 0.000 2.917 57 S HA 0.045 4.515 4.470 0.000 0.000 0.269 57 S C 1.305 175.895 174.600 -0.017 0.000 1.072 57 S CA -0.433 57.748 58.200 -0.031 0.000 0.967 57 S CB 0.052 63.239 63.200 -0.021 0.000 0.906 57 S HN 0.303 nan 8.310 nan 0.000 0.463 58 R N 1.996 122.490 120.500 -0.010 0.000 2.788 58 R HA 0.326 4.666 4.340 0.000 0.000 0.264 58 R C 0.312 176.607 176.300 -0.008 0.000 1.267 58 R CA 0.094 56.192 56.100 -0.003 0.000 1.213 58 R CB -0.204 30.100 30.300 0.008 0.000 1.256 58 R HN 0.363 nan 8.270 nan 0.000 0.556 59 Q N -0.001 119.789 119.800 -0.017 0.000 3.158 59 Q HA 0.591 4.931 4.340 0.000 0.000 0.235 59 Q C -0.357 175.621 176.000 -0.038 0.000 1.110 59 Q CA -0.999 54.790 55.803 -0.024 0.000 0.546 59 Q CB 1.249 29.973 28.738 -0.023 0.000 4.477 59 Q HN 0.211 nan 8.270 nan 0.000 0.307 60 R N -1.301 119.166 120.500 -0.055 0.000 3.469 60 R HA -0.017 4.323 4.340 0.000 0.000 0.266 60 R C -0.940 175.276 176.300 -0.139 0.000 0.896 60 R CA 0.609 56.654 56.100 -0.093 0.000 0.778 60 R CB -0.485 29.752 30.300 -0.104 0.000 1.659 60 R HN 0.711 nan 8.270 nan 0.000 0.457 61 N N -0.287 118.245 118.700 -0.280 0.000 3.046 61 N HA 0.361 5.101 4.740 0.000 0.000 0.240 61 N C -0.896 174.367 175.510 -0.411 0.000 1.017 61 N CA 0.159 52.979 53.050 -0.383 0.000 1.126 61 N CB -0.036 38.036 38.487 -0.691 0.000 1.642 61 N HN 0.614 nan 8.380 nan 0.000 0.548 62 R N -1.246 118.875 120.500 -0.632 0.000 1.375 62 R HA -0.160 4.180 4.340 0.000 0.000 0.445 62 R C -0.941 175.236 176.300 -0.205 0.000 1.333 62 R CA 0.146 56.029 56.100 -0.361 0.000 1.298 62 R CB -1.614 28.564 30.300 -0.204 0.000 3.461 62 R HN 0.555 nan 8.270 nan 0.000 0.516 63 C N 2.438 121.689 119.300 -0.082 0.000 2.601 63 C HA 0.044 4.504 4.460 0.000 0.000 0.405 63 C C 1.823 176.821 174.990 0.013 0.000 1.441 63 C CA 0.259 59.292 59.018 0.025 0.000 1.555 63 C CB -0.589 27.160 27.740 0.016 0.000 2.450 63 C HN 0.689 nan 8.230 nan 0.000 0.614 64 R N 2.462 122.995 120.500 0.054 0.000 2.307 64 R HA -0.042 4.298 4.340 0.000 0.000 0.199 64 R C 1.938 178.256 176.300 0.030 0.000 1.000 64 R CA 0.786 56.910 56.100 0.040 0.000 1.023 64 R CB 0.004 30.346 30.300 0.070 0.000 0.908 64 R HN 0.770 nan 8.270 nan 0.000 0.473 65 Q N -0.655 119.163 119.800 0.029 0.000 2.387 65 Q HA -0.005 4.335 4.340 0.000 0.000 0.212 65 Q C 1.750 177.753 176.000 0.005 0.000 0.925 65 Q CA 1.475 57.289 55.803 0.018 0.000 0.901 65 Q CB 0.487 29.238 28.738 0.021 0.000 1.020 65 Q HN 0.301 nan 8.270 nan 0.000 0.545 66 T N -3.886 110.668 114.554 0.000 0.000 3.065 66 T HA 0.386 4.736 4.350 0.000 0.000 0.234 66 T C 1.288 175.976 174.700 -0.020 0.000 1.017 66 T CA 0.641 62.735 62.100 -0.011 0.000 1.292 66 T CB -0.153 68.705 68.868 -0.016 0.000 1.005 66 T HN 0.343 nan 8.240 nan 0.000 0.423 67 G N 1.033 109.814 108.800 -0.032 0.000 2.665 67 G HA2 -0.006 3.954 3.960 0.000 0.000 0.220 67 G HA3 -0.006 3.954 3.960 0.000 0.000 0.220 67 G C -0.026 174.828 174.900 -0.076 0.000 1.002 67 G CA -0.195 44.876 45.100 -0.048 0.000 0.893 67 G HN 0.703 nan 8.290 nan 0.000 0.586 68 R N 1.154 121.605 120.500 -0.082 0.000 2.590 68 R HA 0.381 4.721 4.340 0.000 0.000 0.274 68 R C -0.589 175.602 176.300 -0.182 0.000 1.061 68 R CA -0.441 55.581 56.100 -0.129 0.000 1.081 68 R CB 1.006 31.241 30.300 -0.109 0.000 0.984 68 R HN 0.070 nan 8.270 nan 0.000 0.448 69 P HA -0.114 nan 4.420 nan 0.000 0.208 69 P C -0.363 176.799 177.300 -0.230 0.000 1.200 69 P CA 1.380 64.320 63.100 -0.267 0.000 0.924 69 P CB -0.093 31.405 31.700 -0.337 0.000 0.774 70 H N -3.609 115.444 119.070 -0.028 0.000 2.810 70 H HA 0.657 5.213 4.556 0.000 0.000 0.316 70 H C 0.459 175.829 175.328 0.070 0.000 1.426 70 H CA -0.729 55.325 56.048 0.010 0.000 1.413 70 H CB -0.384 29.389 29.762 0.018 0.000 1.874 70 H HN 0.371 nan 8.280 nan 0.000 0.737 71 G N 0.068 109.063 108.800 0.324 0.000 2.415 71 G HA2 -0.088 3.872 3.960 0.000 0.000 0.283 71 G HA3 -0.088 3.872 3.960 0.000 0.000 0.283 71 G C -0.719 174.348 174.900 0.279 0.000 1.014 71 G CA 0.508 45.757 45.100 0.249 0.000 1.323 71 G HN 0.882 nan 8.290 nan 0.000 0.502 72 F N 0.237 120.225 119.950 0.064 0.000 2.754 72 F HA 0.882 5.409 4.527 0.000 0.000 0.320 72 F C -1.541 174.311 175.800 0.087 0.000 1.156 72 F CA -2.687 55.349 58.000 0.059 0.000 0.950 72 F CB 1.094 40.124 39.000 0.049 0.000 1.388 72 F HN 0.232 nan 8.300 nan 0.000 0.485 73 L N 2.502 123.116 121.223 -1.016 0.000 2.436 73 L HA 0.549 4.889 4.340 0.000 0.000 0.268 73 L C 0.734 176.998 176.870 -1.010 0.000 0.974 73 L CA -0.847 53.498 54.840 -0.824 0.000 0.826 73 L CB 2.372 44.389 42.059 -0.071 0.000 1.291 73 L HN 0.746 nan 8.230 nan 0.000 0.406 74 R N 0.681 120.736 120.500 -0.742 0.000 2.148 74 R HA -0.133 4.207 4.340 0.000 0.000 0.227 74 R C 1.540 177.716 176.300 -0.207 0.000 1.103 74 R CA 0.956 56.863 56.100 -0.321 0.000 0.983 74 R CB 0.012 30.243 30.300 -0.114 0.000 0.874 74 R HN 0.371 nan 8.270 nan 0.000 0.451 75 K N -0.344 119.887 120.400 -0.283 0.000 2.442 75 K HA -0.067 4.253 4.320 0.000 0.000 0.198 75 K C 0.621 176.838 176.600 -0.640 0.000 1.042 75 K CA 1.263 57.279 56.287 -0.451 0.000 0.958 75 K CB 0.212 32.359 32.500 -0.588 0.000 0.766 75 K HN 0.092 nan 8.250 nan 0.000 0.474 76 F N -2.988 116.899 119.950 -0.106 0.000 2.495 76 F HA 0.277 4.804 4.527 0.000 0.000 0.272 76 F C 1.379 177.185 175.800 0.010 0.000 0.919 76 F CA 0.125 58.098 58.000 -0.046 0.000 1.178 76 F CB 0.674 39.643 39.000 -0.052 0.000 1.030 76 F HN 0.004 nan 8.300 nan 0.000 0.777 77 G N 1.266 110.205 108.800 0.231 0.000 2.131 77 G HA2 -0.167 3.793 3.960 0.000 0.000 0.201 77 G HA3 -0.167 3.793 3.960 0.000 0.000 0.201 77 G C -0.555 174.593 174.900 0.414 0.000 1.000 77 G CA -0.014 45.307 45.100 0.367 0.000 0.680 77 G HN 0.177 nan 8.290 nan 0.000 0.514 78 L N -0.408 121.044 121.223 0.382 0.000 2.251 78 L HA 0.871 5.211 4.340 0.000 0.000 0.244 78 L C 0.511 177.543 176.870 0.270 0.000 1.095 78 L CA -0.899 54.102 54.840 0.269 0.000 0.910 78 L CB 1.352 43.480 42.059 0.115 0.000 1.516 78 L HN 0.064 nan 8.230 nan 0.000 0.429 79 S N -0.483 115.303 115.700 0.143 0.000 2.654 79 S HA 0.369 4.839 4.470 0.000 0.000 0.283 79 S C 0.931 175.534 174.600 0.005 0.000 1.180 79 S CA -0.747 57.517 58.200 0.107 0.000 1.021 79 S CB 1.607 64.848 63.200 0.068 0.000 1.018 79 S HN 0.668 nan 8.310 nan 0.000 0.532 80 R N 1.032 121.528 120.500 -0.006 0.000 2.105 80 R HA -0.158 4.182 4.340 0.000 0.000 0.239 80 R C 1.311 177.571 176.300 -0.067 0.000 1.135 80 R CA 1.895 57.956 56.100 -0.064 0.000 0.967 80 R CB -1.098 29.181 30.300 -0.035 0.000 0.861 80 R HN 0.637 nan 8.270 nan 0.000 0.442 81 I N -0.385 120.165 120.570 -0.034 0.000 3.083 81 I HA 0.026 4.196 4.170 0.000 0.000 0.273 81 I C 1.528 177.621 176.117 -0.040 0.000 1.297 81 I CA 0.887 62.167 61.300 -0.033 0.000 1.452 81 I CB -0.209 37.780 38.000 -0.018 0.000 1.078 81 I HN -0.002 nan 8.210 nan 0.000 0.484 82 K N 0.199 120.570 120.400 -0.048 0.000 2.391 82 K HA 0.346 4.666 4.320 0.000 0.000 0.197 82 K C 1.837 178.378 176.600 -0.099 0.000 1.087 82 K CA 0.384 56.641 56.287 -0.050 0.000 1.012 82 K CB 0.691 33.180 32.500 -0.019 0.000 0.925 82 K HN 0.292 nan 8.250 nan 0.000 0.547 83 V N 0.986 120.801 119.914 -0.164 0.000 2.788 83 V HA -0.043 4.077 4.120 0.000 0.000 0.251 83 V C 2.431 178.388 176.094 -0.228 0.000 1.068 83 V CA 1.226 63.341 62.300 -0.308 0.000 1.090 83 V CB -0.288 31.227 31.823 -0.513 0.000 0.710 83 V HN 0.227 nan 8.190 nan 0.000 0.467 84 R N 0.918 121.328 120.500 -0.150 0.000 2.055 84 R HA -0.154 4.186 4.340 0.000 0.000 0.228 84 R C 2.252 178.504 176.300 -0.079 0.000 1.143 84 R CA 1.877 57.914 56.100 -0.106 0.000 0.945 84 R CB -0.310 29.943 30.300 -0.078 0.000 0.841 84 R HN 0.518 nan 8.270 nan 0.000 0.429 85 E N -0.838 119.323 120.200 -0.065 0.000 2.463 85 E HA -0.140 4.210 4.350 0.000 0.000 0.201 85 E C 0.926 177.501 176.600 -0.043 0.000 1.045 85 E CA 0.798 57.171 56.400 -0.045 0.000 0.872 85 E CB 0.172 29.851 29.700 -0.035 0.000 0.797 85 E HN 0.533 nan 8.360 nan 0.000 0.538 86 A N 0.117 122.901 122.820 -0.061 0.000 1.993 86 A HA 0.372 4.692 4.320 0.000 0.000 0.202 86 A C 2.187 179.744 177.584 -0.044 0.000 1.461 86 A CA 0.561 52.570 52.037 -0.047 0.000 0.824 86 A CB -0.373 18.596 19.000 -0.053 0.000 1.024 86 A HN 0.272 nan 8.150 nan 0.000 0.507 87 A N -0.667 122.107 122.820 -0.077 0.000 1.972 87 A HA -0.066 4.254 4.320 0.000 0.000 0.219 87 A C 1.866 179.431 177.584 -0.032 0.000 1.169 87 A CA 1.677 53.682 52.037 -0.054 0.000 0.635 87 A CB -0.514 18.429 19.000 -0.094 0.000 0.810 87 A HN 0.362 nan 8.150 nan 0.000 0.446 88 M N -0.003 119.574 119.600 -0.039 0.000 2.722 88 M HA -0.017 4.463 4.480 0.000 0.000 0.238 88 M C 0.636 176.926 176.300 -0.017 0.000 1.098 88 M CA 0.859 56.142 55.300 -0.028 0.000 1.062 88 M CB -0.801 31.780 32.600 -0.032 0.000 1.573 88 M HN 0.599 nan 8.290 nan 0.000 0.531 89 R N -1.933 118.560 120.500 -0.011 0.000 2.569 89 R HA 0.417 4.757 4.340 0.000 0.000 0.429 89 R C 0.781 177.083 176.300 0.003 0.000 0.994 89 R CA 0.236 56.333 56.100 -0.004 0.000 1.089 89 R CB -0.762 29.534 30.300 -0.006 0.000 1.420 89 R HN 0.199 nan 8.270 nan 0.000 0.615 90 G N 1.313 110.117 108.800 0.007 0.000 2.244 90 G HA2 -0.327 3.633 3.960 0.000 0.000 0.274 90 G HA3 -0.327 3.633 3.960 0.000 0.000 0.274 90 G C 0.737 175.649 174.900 0.020 0.000 1.002 90 G CA 0.896 46.005 45.100 0.015 0.000 0.740 90 G HN 0.509 nan 8.290 nan 0.000 0.516 91 E N -0.730 119.481 120.200 0.018 0.000 2.358 91 E HA 0.100 4.450 4.350 0.000 0.000 0.195 91 E C 1.282 177.909 176.600 0.045 0.000 1.010 91 E CA 0.573 56.988 56.400 0.024 0.000 0.856 91 E CB 0.383 30.091 29.700 0.013 0.000 0.795 91 E HN 0.685 nan 8.360 nan 0.000 0.504 92 I N 2.419 123.021 120.570 0.054 0.000 2.406 92 I HA 0.240 4.410 4.170 0.000 0.000 0.290 92 I C -2.446 173.723 176.117 0.086 0.000 0.999 92 I CA -2.544 58.817 61.300 0.102 0.000 1.124 92 I CB 1.659 39.751 38.000 0.154 0.000 1.289 92 I HN -0.328 nan 8.210 nan 0.000 0.441 93 P HA 0.146 nan 4.420 nan 0.000 0.267 93 P C 0.860 178.197 177.300 0.060 0.000 1.205 93 P CA 0.613 63.746 63.100 0.055 0.000 0.765 93 P CB 0.876 32.600 31.700 0.041 0.000 0.828 94 G N 3.658 112.487 108.800 0.048 0.000 5.059 94 G HA2 -0.377 3.583 3.960 0.000 0.000 0.336 94 G HA3 -0.377 3.583 3.960 0.000 0.000 0.336 94 G C 0.238 175.175 174.900 0.061 0.000 1.364 94 G CA 0.230 45.361 45.100 0.050 0.000 1.020 94 G HN 0.704 nan 8.290 nan 0.000 0.807 95 L N 2.144 123.418 121.223 0.085 0.000 4.421 95 L HA -0.050 4.290 4.340 0.000 0.000 0.463 95 L C 1.487 178.390 176.870 0.054 0.000 1.120 95 L CA 1.784 56.683 54.840 0.098 0.000 0.782 95 L CB -0.565 41.591 42.059 0.162 0.000 1.179 95 L HN 0.895 nan 8.230 nan 0.000 0.674 96 K N 3.847 124.271 120.400 0.040 0.000 2.651 96 K HA 0.469 4.789 4.320 0.000 0.000 0.283 96 K C -0.177 176.415 176.600 -0.014 0.000 1.018 96 K CA -0.558 55.738 56.287 0.014 0.000 1.127 96 K CB 0.527 33.039 32.500 0.020 0.000 1.501 96 K HN 0.377 nan 8.250 nan 0.000 0.608 97 K N -0.338 120.045 120.400 -0.029 0.000 2.109 97 K HA 0.507 4.827 4.320 0.000 0.000 0.243 97 K C -0.198 176.341 176.600 -0.102 0.000 1.006 97 K CA -0.762 55.486 56.287 -0.065 0.000 0.917 97 K CB 1.513 33.980 32.500 -0.056 0.000 1.081 97 K HN 0.694 nan 8.250 nan 0.000 0.468 98 A N 0.201 122.915 122.820 -0.177 0.000 2.269 98 A HA 0.567 4.887 4.320 0.000 0.000 0.327 98 A C -0.209 177.246 177.584 -0.215 0.000 1.112 98 A CA -0.399 51.451 52.037 -0.312 0.000 0.865 98 A CB 1.102 19.775 19.000 -0.545 0.000 1.227 98 A HN 0.547 nan 8.150 nan 0.000 0.498 99 S N -0.604 114.961 115.700 -0.225 0.000 2.663 99 S HA 0.206 4.676 4.470 0.000 0.000 0.215 99 S C -1.023 173.623 174.600 0.076 0.000 0.758 99 S CA -0.203 57.960 58.200 -0.062 0.000 0.967 99 S CB -0.533 62.671 63.200 0.007 0.000 1.586 99 S HN 0.987 nan 8.310 nan 0.000 0.506 100 W N 0.000 121.302 121.300 0.003 0.000 2.388 100 W HA 0.000 4.660 4.660 0.000 0.000 0.303 100 W CA 0.000 57.347 57.345 0.003 0.000 1.226 100 W CB 0.000 29.462 29.460 0.003 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535