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 3c3m_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLYTILVVDD SPXIVDVFVT XLERGGYRPI TAFSGEECLE ALNATPPDLV DATA SEQUENCE LLDIXXEPXD GWETLERIKT DPATRDIPVL XLTAKPLTPE EANEYGSYIE DATA SEQUENCE DYILKPTTHH QLYEAIEHVL ARR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.509 174.600 -0.152 0.000 1.055 1 S CA 0.000 58.144 58.200 -0.094 0.000 1.107 1 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 2 L N 3.068 124.139 121.223 -0.253 0.000 2.406 2 L HA 0.797 5.138 4.340 0.001 0.000 0.270 2 L C -2.009 174.593 176.870 -0.446 0.000 0.982 2 L CA 0.300 54.864 54.840 -0.460 0.000 0.843 2 L CB 0.036 41.698 42.059 -0.662 0.000 1.225 2 L HN 0.718 nan 8.230 nan 0.000 0.412 3 Y N 1.242 121.562 120.300 0.035 0.000 2.590 3 Y HA -0.157 4.394 4.550 0.001 0.000 0.022 3 Y C -0.038 175.933 175.900 0.118 0.000 1.799 3 Y CA 0.136 58.297 58.100 0.101 0.000 1.361 3 Y CB -1.622 36.957 38.460 0.198 0.000 2.013 3 Y HN 0.658 nan 8.280 nan 0.000 0.265 4 T N 5.104 119.797 114.554 0.233 0.000 2.767 4 T HA 0.768 5.119 4.350 0.001 0.000 0.284 4 T C -0.043 174.717 174.700 0.099 0.000 0.973 4 T CA -0.669 61.512 62.100 0.135 0.000 0.996 4 T CB 0.825 69.741 68.868 0.079 0.000 0.927 4 T HN 0.378 nan 8.240 nan 0.000 0.456 5 I N 4.437 125.049 120.570 0.070 0.000 2.410 5 I HA 0.332 4.503 4.170 0.001 0.000 0.286 5 I C -0.442 175.651 176.117 -0.039 0.000 1.009 5 I CA -1.079 60.222 61.300 0.002 0.000 1.111 5 I CB 1.363 39.348 38.000 -0.025 0.000 1.262 5 I HN 0.446 nan 8.210 nan 0.000 0.443 6 L N 8.467 129.648 121.223 -0.071 0.000 2.265 6 L HA 0.421 4.762 4.340 0.001 0.000 0.288 6 L C -0.453 176.323 176.870 -0.157 0.000 1.058 6 L CA -0.066 54.713 54.840 -0.102 0.000 0.809 6 L CB 1.185 43.187 42.059 -0.096 0.000 1.179 6 L HN 0.307 nan 8.230 nan 0.000 0.429 7 V N 6.426 126.229 119.914 -0.185 0.000 2.350 7 V HA 0.408 4.529 4.120 0.001 0.000 0.276 7 V C -0.251 175.665 176.094 -0.298 0.000 1.028 7 V CA -0.587 61.562 62.300 -0.253 0.000 0.860 7 V CB 1.373 33.069 31.823 -0.212 0.000 0.990 7 V HN 0.525 nan 8.190 nan 0.000 0.453 8 V N 4.565 124.302 119.914 -0.294 0.000 2.350 8 V HA 0.607 4.728 4.120 0.001 0.000 0.285 8 V C -0.462 175.483 176.094 -0.248 0.000 1.014 8 V CA -0.328 61.806 62.300 -0.276 0.000 0.831 8 V CB 1.443 33.139 31.823 -0.213 0.000 1.000 8 V HN 0.936 nan 8.190 nan 0.000 0.433 9 D N 2.810 123.076 120.400 -0.224 0.000 2.803 9 D HA 0.155 4.796 4.640 0.001 0.000 0.218 9 D C -0.297 176.008 176.300 0.009 0.000 1.245 9 D CA -0.287 53.645 54.000 -0.113 0.000 0.821 9 D CB 2.928 43.670 40.800 -0.097 0.000 1.626 9 D HN 0.605 nan 8.370 nan 0.000 0.487 10 D N 0.566 121.000 120.400 0.056 0.000 2.347 10 D HA -0.058 4.583 4.640 0.001 0.000 0.213 10 D C 0.568 176.973 176.300 0.175 0.000 0.985 10 D CA 0.107 54.192 54.000 0.142 0.000 0.879 10 D CB 0.106 40.953 40.800 0.077 0.000 0.919 10 D HN 0.076 nan 8.370 nan 0.000 0.526 11 S N 1.891 117.673 115.700 0.137 0.000 2.439 11 S HA 0.336 4.807 4.470 0.001 0.000 0.282 11 S C -2.321 172.381 174.600 0.169 0.000 1.170 11 S CA -1.407 56.862 58.200 0.116 0.000 1.054 11 S CB 0.751 63.999 63.200 0.080 0.000 0.956 11 S HN -0.029 nan 8.310 nan 0.000 0.490 15 V N 1.921 121.910 119.914 0.124 0.000 2.295 15 V HA -0.254 3.867 4.120 0.001 0.000 0.246 15 V C 2.207 178.369 176.094 0.113 0.000 1.049 15 V CA 2.684 65.041 62.300 0.095 0.000 1.024 15 V CB -0.451 31.387 31.823 0.024 0.000 0.648 15 V HN 0.357 nan 8.190 nan 0.000 0.447 16 D N -0.258 120.196 120.400 0.090 0.000 2.144 16 D HA -0.116 4.525 4.640 0.001 0.000 0.200 16 D C 2.070 178.379 176.300 0.015 0.000 0.978 16 D CA 1.036 55.069 54.000 0.055 0.000 0.833 16 D CB -0.032 40.790 40.800 0.037 0.000 0.961 16 D HN 0.251 nan 8.370 nan 0.000 0.470 17 V N 0.057 119.952 119.914 -0.032 0.000 2.307 17 V HA -0.209 3.912 4.120 0.001 0.000 0.245 17 V C 2.179 178.178 176.094 -0.159 0.000 1.045 17 V CA 1.238 63.461 62.300 -0.129 0.000 1.024 17 V CB -0.589 31.096 31.823 -0.230 0.000 0.651 17 V HN 0.132 nan 8.190 nan 0.000 0.449 18 F N -0.233 119.683 119.950 -0.056 0.000 2.171 18 F HA -0.165 4.362 4.527 0.001 0.000 0.300 18 F C 2.326 178.100 175.800 -0.043 0.000 1.090 18 F CA 1.582 59.547 58.000 -0.058 0.000 1.293 18 F CB -0.797 38.156 39.000 -0.078 0.000 1.013 18 F HN -0.073 nan 8.300 nan 0.000 0.486 19 V N -0.572 119.421 119.914 0.131 0.000 2.287 19 V HA -0.278 3.843 4.120 0.001 0.000 0.248 19 V C 1.432 177.560 176.094 0.057 0.000 1.053 19 V CA 1.735 64.082 62.300 0.079 0.000 1.027 19 V CB -0.977 30.882 31.823 0.060 0.000 0.646 19 V HN 0.271 nan 8.190 nan 0.000 0.447 23 E N 1.313 121.598 120.200 0.142 0.000 2.077 23 E HA -0.168 4.183 4.350 0.001 0.000 0.193 23 E C 1.862 178.508 176.600 0.077 0.000 0.989 23 E CA 1.330 57.789 56.400 0.099 0.000 0.800 23 E CB 0.049 29.785 29.700 0.061 0.000 0.746 23 E HN 0.313 nan 8.360 nan 0.000 0.452 24 R N -0.277 120.269 120.500 0.076 0.000 2.159 24 R HA -0.091 4.250 4.340 0.001 0.000 0.237 24 R C 2.112 178.438 176.300 0.044 0.000 1.131 24 R CA 1.110 57.239 56.100 0.049 0.000 0.982 24 R CB -0.187 30.139 30.300 0.043 0.000 0.868 24 R HN 0.130 nan 8.270 nan 0.000 0.453 25 G N -0.911 107.947 108.800 0.098 0.000 3.141 25 G HA2 0.190 4.150 3.960 0.001 0.000 0.218 25 G HA3 0.190 4.150 3.960 0.001 0.000 0.218 25 G C 0.808 175.587 174.900 -0.202 0.000 1.170 25 G CA 0.293 45.403 45.100 0.017 0.000 0.769 25 G HN 0.413 nan 8.290 nan 0.000 0.546 26 G N -0.774 107.970 108.800 -0.094 0.000 2.168 26 G HA2 -0.329 3.632 3.960 0.001 0.000 0.257 26 G HA3 -0.329 3.632 3.960 0.001 0.000 0.257 26 G C 0.203 174.990 174.900 -0.188 0.000 0.997 26 G CA 0.286 45.299 45.100 -0.145 0.000 0.708 26 G HN 0.458 nan 8.290 nan 0.000 0.520 27 Y N -0.488 119.818 120.300 0.009 0.000 2.326 27 Y HA 0.466 5.016 4.550 0.001 0.000 0.333 27 Y C 1.233 177.149 175.900 0.026 0.000 1.240 27 Y CA -0.399 57.724 58.100 0.038 0.000 1.365 27 Y CB 0.649 39.157 38.460 0.080 0.000 1.289 27 Y HN 0.182 nan 8.280 nan 0.000 0.548 28 R N 4.730 125.341 120.500 0.184 0.000 2.215 28 R HA 0.361 4.702 4.340 0.001 0.000 0.337 28 R C -2.960 173.398 176.300 0.097 0.000 1.010 28 R CA -1.890 54.273 56.100 0.105 0.000 0.871 28 R CB 0.449 30.789 30.300 0.066 0.000 1.134 28 R HN 0.328 nan 8.270 nan 0.000 0.477 29 P HA 0.255 nan 4.420 nan 0.000 0.290 29 P C -0.742 176.566 177.300 0.014 0.000 1.276 29 P CA -0.414 62.711 63.100 0.042 0.000 0.808 29 P CB 1.237 32.964 31.700 0.045 0.000 0.966 30 I N 1.934 122.494 120.570 -0.016 0.000 2.603 30 I HA 0.473 4.644 4.170 0.001 0.000 0.300 30 I C 0.799 176.861 176.117 -0.092 0.000 1.017 30 I CA -0.565 60.713 61.300 -0.037 0.000 1.098 30 I CB 1.756 39.736 38.000 -0.034 0.000 1.279 30 I HN 0.367 nan 8.210 nan 0.000 0.437 31 T N 1.071 115.553 114.554 -0.120 0.000 2.908 31 T HA 0.946 5.297 4.350 0.001 0.000 0.290 31 T C -0.628 173.868 174.700 -0.340 0.000 1.034 31 T CA -0.764 61.173 62.100 -0.271 0.000 1.010 31 T CB 2.439 71.123 68.868 -0.307 0.000 1.068 31 T HN 0.912 nan 8.240 nan 0.000 0.481 32 A N 1.091 123.579 122.820 -0.554 0.000 2.574 32 A HA 0.741 5.062 4.320 0.001 0.000 0.297 32 A C -0.812 176.369 177.584 -0.672 0.000 1.062 32 A CA -0.931 50.835 52.037 -0.452 0.000 0.686 32 A CB 0.930 19.807 19.000 -0.205 0.000 1.285 32 A HN 0.767 nan 8.150 nan 0.000 0.403 33 F N 1.161 121.091 119.950 -0.034 0.000 2.661 33 F HA 0.346 4.873 4.527 0.001 0.000 0.306 33 F C 1.083 176.862 175.800 -0.034 0.000 1.094 33 F CA 0.692 58.672 58.000 -0.033 0.000 1.254 33 F CB 0.741 39.727 39.000 -0.022 0.000 1.040 33 F HN 0.635 nan 8.300 nan 0.000 0.562 34 S N -1.936 113.802 115.700 0.064 0.000 2.588 34 S HA 0.555 5.026 4.470 0.001 0.000 0.269 34 S C 0.695 175.285 174.600 -0.017 0.000 1.157 34 S CA -0.353 57.864 58.200 0.029 0.000 0.824 34 S CB 1.013 64.243 63.200 0.050 0.000 1.126 34 S HN 0.032 nan 8.310 nan 0.000 0.464 35 G N 0.304 109.090 108.800 -0.024 0.000 2.408 35 G HA2 -0.121 3.840 3.960 0.001 0.000 0.217 35 G HA3 -0.121 3.840 3.960 0.001 0.000 0.217 35 G C 0.977 175.863 174.900 -0.023 0.000 1.150 35 G CA 1.015 46.093 45.100 -0.036 0.000 0.776 35 G HN 0.898 nan 8.290 nan 0.000 0.542 36 E N 0.256 120.452 120.200 -0.006 0.000 2.058 36 E HA -0.199 4.152 4.350 0.001 0.000 0.194 36 E C 2.236 178.835 176.600 -0.001 0.000 0.997 36 E CA 1.354 57.754 56.400 -0.000 0.000 0.801 36 E CB -0.197 29.508 29.700 0.009 0.000 0.746 36 E HN 0.615 nan 8.360 nan 0.000 0.450 37 E N -0.072 120.131 120.200 0.006 0.000 2.106 37 E HA -0.201 4.150 4.350 0.001 0.000 0.192 37 E C 2.211 178.797 176.600 -0.024 0.000 0.984 37 E CA 1.018 57.422 56.400 0.006 0.000 0.806 37 E CB -0.201 29.523 29.700 0.040 0.000 0.750 37 E HN 0.410 nan 8.360 nan 0.000 0.458 38 C N 0.627 119.899 119.300 -0.045 0.000 2.393 38 C HA -0.162 4.299 4.460 0.001 0.000 0.276 38 C C 2.565 177.525 174.990 -0.050 0.000 1.215 38 C CA 0.982 59.960 59.018 -0.067 0.000 1.743 38 C CB -1.189 26.501 27.740 -0.083 0.000 2.044 38 C HN 0.482 nan 8.230 nan 0.000 0.464 39 L N 0.469 121.670 121.223 -0.038 0.000 2.083 39 L HA -0.138 4.203 4.340 0.001 0.000 0.209 39 L C 2.741 179.598 176.870 -0.023 0.000 1.083 39 L CA 2.062 56.884 54.840 -0.030 0.000 0.752 39 L CB -0.924 41.121 42.059 -0.023 0.000 0.899 39 L HN 0.477 nan 8.230 nan 0.000 0.433 40 E N 0.411 120.601 120.200 -0.016 0.000 2.058 40 E HA -0.236 4.115 4.350 0.001 0.000 0.194 40 E C 2.344 178.936 176.600 -0.014 0.000 0.997 40 E CA 1.269 57.663 56.400 -0.010 0.000 0.801 40 E CB -0.222 29.477 29.700 -0.002 0.000 0.746 40 E HN 0.505 nan 8.360 nan 0.000 0.450 41 A N 1.182 123.989 122.820 -0.021 0.000 1.902 41 A HA -0.169 4.152 4.320 0.001 0.000 0.217 41 A C 2.201 179.769 177.584 -0.027 0.000 1.181 41 A CA 1.100 53.122 52.037 -0.026 0.000 0.623 41 A CB -0.647 18.328 19.000 -0.042 0.000 0.818 41 A HN 0.138 nan 8.150 nan 0.000 0.443 42 L N -0.270 120.933 121.223 -0.032 0.000 2.083 42 L HA -0.198 4.142 4.340 0.001 0.000 0.209 42 L C 2.315 179.172 176.870 -0.021 0.000 1.083 42 L CA 1.211 56.032 54.840 -0.031 0.000 0.752 42 L CB -0.656 41.380 42.059 -0.037 0.000 0.899 42 L HN 0.440 nan 8.230 nan 0.000 0.433 43 N N 0.140 118.829 118.700 -0.018 0.000 2.171 43 N HA -0.102 4.639 4.740 0.001 0.000 0.184 43 N C 1.866 177.371 175.510 -0.008 0.000 1.021 43 N CA 1.530 54.573 53.050 -0.012 0.000 0.854 43 N CB -0.031 38.450 38.487 -0.010 0.000 0.994 43 N HN 0.305 nan 8.380 nan 0.000 0.426 44 A N 0.157 122.972 122.820 -0.008 0.000 1.878 44 A HA 0.051 4.372 4.320 0.001 0.000 0.213 44 A C 0.920 178.502 177.584 -0.003 0.000 1.192 44 A CA 1.035 53.070 52.037 -0.004 0.000 0.619 44 A CB -0.109 18.889 19.000 -0.002 0.000 0.837 44 A HN 0.217 nan 8.150 nan 0.000 0.446 45 T N 1.663 116.213 114.554 -0.006 0.000 3.410 45 T HA 0.407 4.758 4.350 0.001 0.000 0.328 45 T C -2.977 171.720 174.700 -0.006 0.000 1.567 45 T CA -1.092 61.006 62.100 -0.004 0.000 1.626 45 T CB 0.996 69.862 68.868 -0.003 0.000 0.939 45 T HN 0.058 nan 8.240 nan 0.000 0.656 46 P HA 0.164 nan 4.420 nan 0.000 0.262 46 P C -2.188 175.111 177.300 -0.002 0.000 1.199 46 P CA -0.787 62.308 63.100 -0.008 0.000 0.763 46 P CB 0.011 31.708 31.700 -0.005 0.000 0.790 47 P HA 0.225 nan 4.420 nan 0.000 0.281 47 P C -0.134 177.168 177.300 0.004 0.000 1.281 47 P CA -0.244 62.857 63.100 0.002 0.000 0.811 47 P CB 1.445 33.135 31.700 -0.016 0.000 1.154 48 D N -0.863 119.550 120.400 0.022 0.000 2.289 48 D HA 0.132 4.772 4.640 0.001 0.000 0.207 48 D C 0.529 176.810 176.300 -0.032 0.000 0.966 48 D CA 0.915 54.921 54.000 0.009 0.000 0.868 48 D CB 0.486 41.316 40.800 0.050 0.000 0.943 48 D HN 0.187 nan 8.370 nan 0.000 0.514 49 L N -0.054 121.147 121.223 -0.036 0.000 2.612 49 L HA 0.286 4.626 4.340 0.001 0.000 0.256 49 L C -1.915 174.910 176.870 -0.076 0.000 0.949 49 L CA -0.613 54.188 54.840 -0.065 0.000 0.867 49 L CB 2.364 44.371 42.059 -0.088 0.000 1.417 49 L HN -0.382 nan 8.230 nan 0.000 0.414 50 V N 4.276 124.135 119.914 -0.092 0.000 2.555 50 V HA 0.492 4.613 4.120 0.001 0.000 0.302 50 V C -0.368 175.636 176.094 -0.151 0.000 1.038 50 V CA -0.513 61.717 62.300 -0.117 0.000 0.887 50 V CB 1.720 33.478 31.823 -0.109 0.000 0.991 50 V HN 0.523 nan 8.190 nan 0.000 0.434 51 L N 5.549 126.652 121.223 -0.201 0.000 2.280 51 L HA 0.585 4.926 4.340 0.001 0.000 0.287 51 L C -0.831 175.874 176.870 -0.275 0.000 1.023 51 L CA -0.482 54.199 54.840 -0.265 0.000 0.819 51 L CB 1.421 43.246 42.059 -0.390 0.000 1.212 51 L HN 0.425 nan 8.230 nan 0.000 0.420 52 L N 3.548 124.618 121.223 -0.255 0.000 2.342 52 L HA 0.436 4.777 4.340 0.001 0.000 0.276 52 L C -0.369 176.329 176.870 -0.286 0.000 0.997 52 L CA -0.252 54.437 54.840 -0.252 0.000 0.838 52 L CB 1.387 43.310 42.059 -0.227 0.000 1.224 52 L HN 0.407 nan 8.230 nan 0.000 0.416 53 D N 4.106 124.351 120.400 -0.259 0.000 2.493 53 D HA 0.045 4.686 4.640 0.001 0.000 0.240 53 D C 0.597 176.712 176.300 -0.307 0.000 1.142 53 D CA 0.420 54.278 54.000 -0.237 0.000 0.872 53 D CB 0.631 41.332 40.800 -0.165 0.000 1.173 53 D HN 0.571 nan 8.370 nan 0.000 0.467 61 G N -0.558 108.125 108.800 -0.195 0.000 2.422 61 G HA2 -0.151 3.810 3.960 0.001 0.000 0.218 61 G HA3 -0.151 3.810 3.960 0.001 0.000 0.218 61 G C 0.879 175.614 174.900 -0.274 0.000 1.140 61 G CA 0.469 45.382 45.100 -0.313 0.000 0.775 61 G HN 0.526 nan 8.290 nan 0.000 0.545 62 W N 0.801 122.029 121.300 -0.120 0.000 2.381 62 W HA 0.105 4.767 4.660 0.002 0.000 0.301 62 W C 2.701 179.200 176.519 -0.033 0.000 1.205 62 W CA 0.718 57.965 57.345 -0.164 0.000 1.285 62 W CB 0.145 29.500 29.460 -0.176 0.000 1.133 62 W HN 0.260 nan 8.180 nan 0.000 0.521 63 E N -0.347 119.978 120.200 0.208 0.000 2.072 63 E HA -0.150 4.201 4.350 0.001 0.000 0.191 63 E C 2.011 178.662 176.600 0.084 0.000 0.985 63 E CA 1.769 58.257 56.400 0.146 0.000 0.801 63 E CB -0.452 29.311 29.700 0.104 0.000 0.750 63 E HN 0.124 nan 8.360 nan 0.000 0.452 64 T N 1.848 116.420 114.554 0.030 0.000 2.684 64 T HA -0.173 4.178 4.350 0.001 0.000 0.267 64 T C 1.861 176.553 174.700 -0.013 0.000 1.036 64 T CA 0.971 63.064 62.100 -0.011 0.000 1.148 64 T CB -0.282 68.553 68.868 -0.056 0.000 0.863 64 T HN 0.039 nan 8.240 nan 0.000 0.436 65 L N 1.369 122.593 121.223 0.003 0.000 2.042 65 L HA -0.082 4.259 4.340 0.001 0.000 0.210 65 L C 2.400 179.262 176.870 -0.013 0.000 1.076 65 L CA 1.917 56.763 54.840 0.010 0.000 0.749 65 L CB -0.654 41.469 42.059 0.106 0.000 0.893 65 L HN 0.140 nan 8.230 nan 0.000 0.432 66 E N -0.346 119.920 120.200 0.110 0.000 2.058 66 E HA -0.222 4.128 4.350 0.001 0.000 0.194 66 E C 2.337 178.926 176.600 -0.017 0.000 0.997 66 E CA 1.520 57.980 56.400 0.101 0.000 0.801 66 E CB -0.096 29.734 29.700 0.216 0.000 0.746 66 E HN 0.433 nan 8.360 nan 0.000 0.450 67 R N -0.104 120.395 120.500 -0.001 0.000 2.081 67 R HA -0.081 4.260 4.340 0.001 0.000 0.235 67 R C 2.531 178.795 176.300 -0.059 0.000 1.131 67 R CA 1.513 57.600 56.100 -0.021 0.000 0.960 67 R CB -0.480 29.816 30.300 -0.007 0.000 0.856 67 R HN 0.298 nan 8.270 nan 0.000 0.436 68 I N 1.024 121.545 120.570 -0.081 0.000 2.163 68 I HA -0.285 3.886 4.170 0.001 0.000 0.243 68 I C 2.056 178.086 176.117 -0.145 0.000 1.085 68 I CA 1.379 62.619 61.300 -0.101 0.000 1.347 68 I CB -0.192 37.746 38.000 -0.103 0.000 1.044 68 I HN 0.048 nan 8.210 nan 0.000 0.408 69 K N -0.086 120.162 120.400 -0.253 0.000 2.400 69 K HA 0.081 4.402 4.320 0.001 0.000 0.194 69 K C 1.853 178.312 176.600 -0.235 0.000 1.033 69 K CA 0.751 56.817 56.287 -0.369 0.000 1.021 69 K CB 0.070 32.005 32.500 -0.942 0.000 0.808 69 K HN 0.302 nan 8.250 nan 0.000 0.505 70 T N 0.513 114.978 114.554 -0.147 0.000 3.010 70 T HA -0.025 4.326 4.350 0.001 0.000 0.252 70 T C 0.520 175.198 174.700 -0.037 0.000 1.047 70 T CA 0.128 62.195 62.100 -0.056 0.000 1.140 70 T CB 0.096 68.955 68.868 -0.014 0.000 0.885 70 T HN 0.079 nan 8.240 nan 0.000 0.464 71 D N 2.674 123.049 120.400 -0.043 0.000 2.382 71 D HA 0.049 4.690 4.640 0.001 0.000 0.259 71 D C -1.435 174.846 176.300 -0.031 0.000 1.224 71 D CA -1.799 52.184 54.000 -0.029 0.000 0.894 71 D CB 1.621 42.404 40.800 -0.028 0.000 1.127 71 D HN 0.106 nan 8.370 nan 0.000 0.487 72 P HA -0.113 nan 4.420 nan 0.000 0.222 72 P C 0.899 178.189 177.300 -0.017 0.000 1.147 72 P CA 0.582 63.672 63.100 -0.016 0.000 0.790 72 P CB 0.245 31.940 31.700 -0.008 0.000 0.780 73 A N 0.228 123.038 122.820 -0.017 0.000 2.067 73 A HA -0.077 4.243 4.320 0.001 0.000 0.219 73 A C 2.001 179.572 177.584 -0.021 0.000 1.158 73 A CA 2.147 54.175 52.037 -0.016 0.000 0.661 73 A CB -1.332 17.660 19.000 -0.013 0.000 0.801 73 A HN 0.393 nan 8.150 nan 0.000 0.452 74 T N -3.266 111.269 114.554 -0.030 0.000 3.003 74 T HA 0.088 4.439 4.350 0.001 0.000 0.261 74 T C 1.639 176.309 174.700 -0.049 0.000 1.003 74 T CA 0.354 62.431 62.100 -0.038 0.000 0.917 74 T CB -0.206 68.635 68.868 -0.044 0.000 1.084 74 T HN 0.628 nan 8.240 nan 0.000 0.522 75 R N 1.895 122.364 120.500 -0.052 0.000 2.159 75 R HA -0.096 4.245 4.340 0.001 0.000 0.237 75 R C 0.753 177.028 176.300 -0.043 0.000 1.131 75 R CA 1.805 57.867 56.100 -0.063 0.000 0.982 75 R CB -0.727 29.537 30.300 -0.061 0.000 0.868 75 R HN 0.238 nan 8.270 nan 0.000 0.453 76 D N 0.975 121.360 120.400 -0.026 0.000 2.340 76 D HA 0.127 4.768 4.640 0.001 0.000 0.220 76 D C 0.449 176.738 176.300 -0.018 0.000 1.039 76 D CA 0.298 54.289 54.000 -0.015 0.000 0.866 76 D CB 0.121 40.916 40.800 -0.008 0.000 0.913 76 D HN 0.301 nan 8.370 nan 0.000 0.523 77 I N 3.713 124.266 120.570 -0.028 0.000 2.452 77 I HA 0.072 4.243 4.170 0.001 0.000 0.287 77 I C -1.982 174.115 176.117 -0.033 0.000 1.079 77 I CA -1.663 59.618 61.300 -0.032 0.000 1.387 77 I CB 0.665 38.641 38.000 -0.039 0.000 1.404 77 I HN -0.298 nan 8.210 nan 0.000 0.522 78 P HA 0.115 nan 4.420 nan 0.000 0.271 78 P C -0.755 176.522 177.300 -0.039 0.000 1.216 78 P CA -0.045 63.038 63.100 -0.028 0.000 0.776 78 P CB 1.086 32.762 31.700 -0.040 0.000 0.881 79 V N 3.943 123.844 119.914 -0.022 0.000 2.588 79 V HA 0.380 4.501 4.120 0.001 0.000 0.304 79 V C 0.521 176.596 176.094 -0.030 0.000 1.042 79 V CA -0.597 61.679 62.300 -0.040 0.000 0.877 79 V CB 1.735 33.539 31.823 -0.031 0.000 0.996 79 V HN 0.416 nan 8.190 nan 0.000 0.425 83 T N 1.430 115.987 114.554 0.005 0.000 2.865 83 T HA 0.818 5.169 4.350 0.001 0.000 0.294 83 T C 0.430 175.154 174.700 0.040 0.000 1.119 83 T CA 0.316 62.405 62.100 -0.017 0.000 1.007 83 T CB 1.882 70.707 68.868 -0.072 0.000 1.225 83 T HN 0.687 nan 8.240 nan 0.000 0.515 84 A N 1.624 124.455 122.820 0.017 0.000 2.220 84 A HA 0.430 4.751 4.320 0.001 0.000 0.211 84 A C 0.574 178.176 177.584 0.031 0.000 1.176 84 A CA 0.349 52.408 52.037 0.037 0.000 0.834 84 A CB -0.199 18.816 19.000 0.025 0.000 0.868 84 A HN 0.791 nan 8.150 nan 0.000 0.488 85 K N -1.385 119.018 120.400 0.005 0.000 2.536 85 K HA 0.581 4.902 4.320 0.001 0.000 0.269 85 K C -3.547 173.000 176.600 -0.090 0.000 0.965 85 K CA -2.197 54.085 56.287 -0.007 0.000 0.860 85 K CB 1.135 33.629 32.500 -0.011 0.000 1.423 85 K HN -0.247 nan 8.250 nan 0.000 0.438 86 P HA 0.004 nan 4.420 nan 0.000 0.268 86 P C -0.451 176.602 177.300 -0.411 0.000 1.208 86 P CA -0.186 62.717 63.100 -0.328 0.000 0.777 86 P CB 0.370 32.042 31.700 -0.045 0.000 0.875 87 L N 1.491 122.279 121.223 -0.725 0.000 2.456 87 L HA 0.100 4.441 4.340 0.001 0.000 0.272 87 L C 1.372 178.169 176.870 -0.121 0.000 1.189 87 L CA -0.078 54.586 54.840 -0.293 0.000 0.846 87 L CB -0.205 41.735 42.059 -0.199 0.000 1.111 87 L HN 0.474 nan 8.230 nan 0.000 0.475 88 T N -0.166 114.362 114.554 -0.043 0.000 2.856 88 T HA 0.117 4.468 4.350 0.001 0.000 0.306 88 T C -1.763 172.931 174.700 -0.010 0.000 1.062 88 T CA -1.430 60.657 62.100 -0.022 0.000 1.083 88 T CB 0.913 69.770 68.868 -0.018 0.000 0.984 88 T HN 0.385 nan 8.240 nan 0.000 0.542 89 P HA -0.087 nan 4.420 nan 0.000 0.216 89 P C 1.299 178.588 177.300 -0.018 0.000 1.150 89 P CA 1.108 64.207 63.100 -0.001 0.000 0.843 89 P CB 0.031 31.729 31.700 -0.003 0.000 0.787 90 E N -0.214 119.965 120.200 -0.036 0.000 2.077 90 E HA -0.195 4.156 4.350 0.001 0.000 0.193 90 E C 1.968 178.517 176.600 -0.085 0.000 0.989 90 E CA 1.278 57.638 56.400 -0.066 0.000 0.800 90 E CB -0.650 29.008 29.700 -0.071 0.000 0.746 90 E HN 0.420 nan 8.360 nan 0.000 0.452 91 E N 0.243 120.409 120.200 -0.057 0.000 2.047 91 E HA -0.140 4.211 4.350 0.001 0.000 0.191 91 E C 2.090 178.722 176.600 0.053 0.000 0.987 91 E CA 0.942 57.319 56.400 -0.039 0.000 0.799 91 E CB -0.177 29.511 29.700 -0.019 0.000 0.752 91 E HN 0.282 nan 8.360 nan 0.000 0.449 92 A N 1.556 124.413 122.820 0.063 0.000 1.933 92 A HA -0.224 4.097 4.320 0.001 0.000 0.218 92 A C 1.866 179.480 177.584 0.049 0.000 1.175 92 A CA 1.557 53.655 52.037 0.101 0.000 0.628 92 A CB -0.417 18.642 19.000 0.099 0.000 0.814 92 A HN 0.122 nan 8.150 nan 0.000 0.444 93 N N -0.447 118.245 118.700 -0.013 0.000 2.109 93 N HA -0.132 4.609 4.740 0.001 0.000 0.188 93 N C 1.789 177.217 175.510 -0.137 0.000 1.034 93 N CA 1.541 54.556 53.050 -0.059 0.000 0.846 93 N CB -0.515 37.932 38.487 -0.067 0.000 1.010 93 N HN 0.745 nan 8.380 nan 0.000 0.425 94 E N -0.371 119.693 120.200 -0.228 0.000 2.085 94 E HA -0.181 4.170 4.350 0.001 0.000 0.194 94 E C 0.664 176.903 176.600 -0.601 0.000 0.994 94 E CA 1.177 57.304 56.400 -0.454 0.000 0.801 94 E CB -0.073 29.251 29.700 -0.627 0.000 0.743 94 E HN 0.431 nan 8.360 nan 0.000 0.453 95 Y N -0.374 119.786 120.300 -0.234 0.000 2.461 95 Y HA 0.272 4.823 4.550 0.002 0.000 0.277 95 Y C 1.888 177.761 175.900 -0.045 0.000 1.182 95 Y CA 0.214 58.204 58.100 -0.184 0.000 1.276 95 Y CB 0.197 38.635 38.460 -0.035 0.000 1.087 95 Y HN 0.149 nan 8.280 nan 0.000 0.519 96 G N 0.309 109.131 108.800 0.037 0.000 2.505 96 G HA2 -0.385 3.576 3.960 0.001 0.000 0.220 96 G HA3 -0.385 3.576 3.960 0.001 0.000 0.220 96 G C 1.932 176.884 174.900 0.086 0.000 1.145 96 G CA 1.617 46.757 45.100 0.065 0.000 0.761 96 G HN 0.481 nan 8.290 nan 0.000 0.571 97 S N -1.251 114.475 115.700 0.043 0.000 2.489 97 S HA 0.055 4.525 4.470 0.001 0.000 0.228 97 S C 2.020 176.796 174.600 0.294 0.000 0.995 97 S CA 0.742 59.011 58.200 0.115 0.000 0.934 97 S CB -0.300 62.943 63.200 0.072 0.000 0.771 97 S HN 0.352 nan 8.310 nan 0.000 0.522 98 Y N 2.135 122.515 120.300 0.132 0.000 2.476 98 Y HA 0.479 5.030 4.550 0.002 0.000 0.283 98 Y C 1.131 177.110 175.900 0.132 0.000 1.109 98 Y CA -1.282 56.910 58.100 0.154 0.000 1.246 98 Y CB -0.072 38.548 38.460 0.266 0.000 1.068 98 Y HN 0.463 nan 8.280 nan 0.000 0.552 99 I N -3.370 117.385 120.570 0.308 0.000 2.892 99 I HA 0.456 4.627 4.170 0.001 0.000 0.306 99 I C 0.579 176.780 176.117 0.140 0.000 1.078 99 I CA -0.783 60.639 61.300 0.203 0.000 1.032 99 I CB 2.355 40.497 38.000 0.237 0.000 1.229 99 I HN -0.331 nan 8.210 nan 0.000 0.435 100 E N 1.544 121.796 120.200 0.087 0.000 2.166 100 E HA 0.177 4.527 4.350 0.001 0.000 0.192 100 E C -0.210 176.424 176.600 0.056 0.000 0.967 100 E CA 0.712 57.145 56.400 0.054 0.000 0.840 100 E CB 0.242 29.950 29.700 0.013 0.000 0.795 100 E HN 0.759 nan 8.360 nan 0.000 0.470 101 D N -1.746 118.693 120.400 0.066 0.000 2.893 101 D HA 0.107 4.748 4.640 0.001 0.000 0.346 101 D C -1.570 174.802 176.300 0.119 0.000 1.402 101 D CA -0.585 53.455 54.000 0.066 0.000 0.815 101 D CB 0.398 41.170 40.800 -0.045 0.000 1.403 101 D HN -0.072 nan 8.370 nan 0.000 0.484 102 Y N -0.663 119.647 120.300 0.018 0.000 2.570 102 Y HA 0.790 5.341 4.550 0.001 0.000 0.345 102 Y C -1.022 174.876 175.900 -0.003 0.000 1.014 102 Y CA -1.015 57.082 58.100 -0.005 0.000 1.063 102 Y CB 1.268 39.736 38.460 0.014 0.000 1.272 102 Y HN 0.141 nan 8.280 nan 0.000 0.477 103 I N 3.997 124.604 120.570 0.062 0.000 2.436 103 I HA 0.244 4.415 4.170 0.001 0.000 0.289 103 I C -0.810 175.423 176.117 0.193 0.000 1.010 103 I CA -0.785 60.535 61.300 0.033 0.000 1.098 103 I CB 1.606 39.633 38.000 0.045 0.000 1.266 103 I HN 0.681 nan 8.210 nan 0.000 0.434 104 L N 7.300 128.644 121.223 0.202 0.000 2.410 104 L HA 0.170 4.511 4.340 0.001 0.000 0.273 104 L C 0.582 177.565 176.870 0.188 0.000 1.152 104 L CA 0.355 55.322 54.840 0.212 0.000 0.855 104 L CB 0.068 42.240 42.059 0.188 0.000 1.129 104 L HN 0.460 nan 8.230 nan 0.000 0.463 105 K N 6.351 126.861 120.400 0.184 0.000 2.295 105 K HA 0.272 4.593 4.320 0.001 0.000 0.270 105 K C -2.173 174.525 176.600 0.163 0.000 1.011 105 K CA -1.432 54.993 56.287 0.229 0.000 0.953 105 K CB 0.227 32.850 32.500 0.205 0.000 0.956 105 K HN 0.511 nan 8.250 nan 0.000 0.477 106 P HA 0.022 nan 4.420 nan 0.000 0.274 106 P C 0.063 177.451 177.300 0.146 0.000 1.231 106 P CA -0.147 63.002 63.100 0.082 0.000 0.790 106 P CB 0.933 32.631 31.700 -0.004 0.000 0.951 107 T N -3.858 110.735 114.554 0.064 0.000 3.044 107 T HA 0.040 4.391 4.350 0.001 0.000 0.260 107 T C 1.261 175.849 174.700 -0.188 0.000 1.019 107 T CA 0.194 62.283 62.100 -0.019 0.000 0.921 107 T CB -1.038 67.856 68.868 0.043 0.000 1.053 107 T HN 0.232 nan 8.240 nan 0.000 0.533 108 T N 2.650 117.171 114.554 -0.056 0.000 2.699 108 T HA -0.218 4.133 4.350 0.001 0.000 0.268 108 T C 1.872 176.520 174.700 -0.086 0.000 1.036 108 T CA 1.990 64.068 62.100 -0.036 0.000 1.147 108 T CB -0.612 68.267 68.868 0.019 0.000 0.862 108 T HN 0.779 nan 8.240 nan 0.000 0.446 109 H N 1.038 119.988 119.070 -0.201 0.000 2.387 109 H HA -0.113 4.444 4.556 0.002 0.000 0.299 109 H C 2.005 177.126 175.328 -0.346 0.000 1.099 109 H CA 1.900 57.754 56.048 -0.322 0.000 1.315 109 H CB -1.106 28.347 29.762 -0.515 0.000 1.380 109 H HN 0.569 nan 8.280 nan 0.000 0.513 110 H N 0.838 119.595 119.070 -0.522 0.000 2.321 110 H HA -0.087 4.470 4.556 0.002 0.000 0.300 110 H C 2.430 177.676 175.328 -0.137 0.000 1.087 110 H CA 1.625 57.487 56.048 -0.310 0.000 1.319 110 H CB 0.172 29.738 29.762 -0.327 0.000 1.379 110 H HN 0.318 nan 8.280 nan 0.000 0.501 111 Q N 0.220 120.014 119.800 -0.010 0.000 2.119 111 Q HA -0.075 4.266 4.340 0.001 0.000 0.201 111 Q C 2.267 178.276 176.000 0.015 0.000 0.972 111 Q CA 0.790 56.587 55.803 -0.010 0.000 0.847 111 Q CB -0.211 28.517 28.738 -0.017 0.000 0.903 111 Q HN 0.325 nan 8.270 nan 0.000 0.433 112 L N -0.966 120.290 121.223 0.055 0.000 1.994 112 L HA -0.194 4.147 4.340 0.001 0.000 0.208 112 L C 1.703 178.692 176.870 0.200 0.000 1.071 112 L CA 1.850 56.763 54.840 0.122 0.000 0.745 112 L CB -0.602 41.561 42.059 0.173 0.000 0.892 112 L HN 0.186 nan 8.230 nan 0.000 0.431 113 Y N 0.344 120.636 120.300 -0.012 0.000 2.200 113 Y HA -0.192 4.358 4.550 0.001 0.000 0.290 113 Y C 2.752 178.640 175.900 -0.020 0.000 1.137 113 Y CA 1.493 59.594 58.100 0.002 0.000 1.163 113 Y CB -0.735 37.741 38.460 0.027 0.000 0.988 113 Y HN 0.424 nan 8.280 nan 0.000 0.518 114 E N -0.162 120.099 120.200 0.101 0.000 2.058 114 E HA -0.233 4.117 4.350 0.001 0.000 0.194 114 E C 2.348 178.779 176.600 -0.282 0.000 0.997 114 E CA 1.211 57.537 56.400 -0.124 0.000 0.801 114 E CB -0.146 29.436 29.700 -0.195 0.000 0.746 114 E HN 0.379 nan 8.360 nan 0.000 0.450 115 A N 0.865 123.595 122.820 -0.150 0.000 1.902 115 A HA -0.145 4.176 4.320 0.001 0.000 0.217 115 A C 2.147 179.727 177.584 -0.008 0.000 1.181 115 A CA 1.230 53.209 52.037 -0.096 0.000 0.623 115 A CB -0.526 18.448 19.000 -0.042 0.000 0.818 115 A HN 0.311 nan 8.150 nan 0.000 0.443 116 I N -0.542 120.031 120.570 0.005 0.000 2.202 116 I HA -0.180 3.991 4.170 0.001 0.000 0.242 116 I C 2.450 178.587 176.117 0.032 0.000 1.091 116 I CA 1.105 62.408 61.300 0.005 0.000 1.368 116 I CB -0.374 37.602 38.000 -0.040 0.000 1.058 116 I HN 0.271 nan 8.210 nan 0.000 0.410 117 E N 0.324 120.560 120.200 0.060 0.000 2.085 117 E HA -0.242 4.109 4.350 0.001 0.000 0.194 117 E C 2.152 178.869 176.600 0.195 0.000 0.994 117 E CA 1.492 57.961 56.400 0.115 0.000 0.801 117 E CB -0.495 29.298 29.700 0.155 0.000 0.743 117 E HN 0.551 nan 8.360 nan 0.000 0.453 118 H N -0.040 119.040 119.070 0.016 0.000 2.421 118 H HA -0.052 4.505 4.556 0.001 0.000 0.298 118 H C 2.165 177.497 175.328 0.007 0.000 1.087 118 H CA 0.986 57.042 56.048 0.014 0.000 1.330 118 H CB -0.313 29.460 29.762 0.018 0.000 1.388 118 H HN -0.038 nan 8.280 nan 0.000 0.526 119 V N -0.109 119.881 119.914 0.126 0.000 2.346 119 V HA -0.114 4.007 4.120 0.001 0.000 0.244 119 V C 2.231 178.347 176.094 0.036 0.000 1.037 119 V CA 1.397 63.734 62.300 0.063 0.000 1.029 119 V CB -0.222 31.626 31.823 0.042 0.000 0.663 119 V HN 0.283 nan 8.190 nan 0.000 0.454 120 L N -0.595 120.647 121.223 0.032 0.000 2.515 120 L HA 0.406 4.747 4.340 0.001 0.000 0.223 120 L C 1.306 178.181 176.870 0.008 0.000 1.079 120 L CA 0.191 55.038 54.840 0.012 0.000 0.857 120 L CB -0.171 41.888 42.059 -0.001 0.000 1.050 120 L HN 0.238 nan 8.230 nan 0.000 0.476 121 A N 0.545 123.375 122.820 0.016 0.000 2.386 121 A HA 0.353 4.674 4.320 0.001 0.000 0.248 121 A C -0.033 177.549 177.584 -0.003 0.000 1.082 121 A CA -0.241 51.800 52.037 0.008 0.000 0.789 121 A CB 0.148 19.159 19.000 0.018 0.000 1.025 121 A HN 0.145 nan 8.150 nan 0.000 0.490 122 R N 0.827 121.324 120.500 -0.006 0.000 2.351 122 R HA 0.262 4.603 4.340 0.001 0.000 0.318 122 R C 0.341 176.630 176.300 -0.018 0.000 1.055 122 R CA 0.146 56.240 56.100 -0.010 0.000 0.968 122 R CB 0.146 30.442 30.300 -0.008 0.000 0.974 122 R HN 0.770 nan 8.270 nan 0.000 0.439 123 R N 0.000 120.485 120.500 -0.025 0.000 2.786 123 R HA 0.000 4.341 4.340 0.001 0.000 0.208 123 R CA 0.000 56.077 56.100 -0.038 0.000 0.921 123 R CB 0.000 30.271 30.300 -0.049 0.000 0.687 123 R HN 0.000 nan 8.270 nan 0.000 0.535