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 3m21_1_F DATA FIRST_RESID 1 DATA SEQUENCE PFINIKLVPE NGGPTNEQKQ QLIEGVSDLM VKVLNKNKAS IVVIIDEVDS DATA SEQUENCE NNYGLGGESV HHLRQKN 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.403 177.300 0.171 0.000 1.155 1 P CA 0.000 63.159 63.100 0.099 0.000 0.800 1 P CB 0.000 31.736 31.700 0.061 0.000 0.726 2 F N 0.774 120.726 119.950 0.004 0.000 2.557 2 F HA 0.657 5.184 4.527 0.000 0.000 0.316 2 F C -1.645 174.158 175.800 0.006 0.000 1.141 2 F CA -0.680 57.323 58.000 0.004 0.000 0.922 2 F CB 1.193 40.195 39.000 0.004 0.000 1.194 2 F HN 0.118 nan 8.300 nan 0.000 0.443 3 I N 5.695 125.839 120.570 -0.710 0.000 2.447 3 I HA 0.306 4.476 4.170 0.000 0.000 0.287 3 I C -0.719 174.944 176.117 -0.756 0.000 1.023 3 I CA -0.462 60.513 61.300 -0.542 0.000 1.083 3 I CB 1.862 39.709 38.000 -0.255 0.000 1.245 3 I HN 0.624 nan 8.210 nan 0.000 0.434 4 N N 7.040 125.407 118.700 -0.554 0.000 2.408 4 N HA 0.625 5.365 4.740 0.000 0.000 0.280 4 N C -1.309 174.117 175.510 -0.139 0.000 1.002 4 N CA -0.464 52.385 53.050 -0.336 0.000 0.907 4 N CB 1.177 39.603 38.487 -0.101 0.000 1.161 4 N HN 0.479 nan 8.380 nan 0.000 0.488 5 I N 3.032 123.546 120.570 -0.094 0.000 2.389 5 I HA 0.288 4.458 4.170 0.000 0.000 0.288 5 I C -0.452 175.672 176.117 0.010 0.000 0.999 5 I CA -0.661 60.618 61.300 -0.035 0.000 1.129 5 I CB 1.721 39.697 38.000 -0.040 0.000 1.288 5 I HN 0.309 nan 8.210 nan 0.000 0.444 6 K N 7.561 127.993 120.400 0.053 0.000 2.358 6 K HA 0.718 5.038 4.320 0.000 0.000 0.260 6 K C -1.271 175.425 176.600 0.160 0.000 0.956 6 K CA -0.696 55.654 56.287 0.105 0.000 0.834 6 K CB 2.095 34.664 32.500 0.115 0.000 1.102 6 K HN 0.385 nan 8.250 nan 0.000 0.431 7 L N -0.984 120.309 121.223 0.117 0.000 2.409 7 L HA 0.662 5.002 4.340 0.000 0.000 0.255 7 L C -0.957 175.919 176.870 0.010 0.000 1.027 7 L CA -1.127 53.740 54.840 0.045 0.000 0.834 7 L CB 1.148 43.208 42.059 0.002 0.000 1.426 7 L HN 0.182 nan 8.230 nan 0.000 0.411 8 V N 0.876 120.728 119.914 -0.103 0.000 2.398 8 V HA 0.544 4.664 4.120 0.000 0.000 0.286 8 V C -2.026 174.037 176.094 -0.053 0.000 1.026 8 V CA -1.308 60.944 62.300 -0.080 0.000 0.868 8 V CB 0.923 32.641 31.823 -0.175 0.000 0.982 8 V HN 0.751 nan 8.190 nan 0.000 0.443 9 P HA 0.258 nan 4.420 nan 0.000 0.269 9 P C -0.554 176.736 177.300 -0.017 0.000 1.217 9 P CA 0.026 63.118 63.100 -0.013 0.000 0.783 9 P CB 0.528 32.228 31.700 -0.000 0.000 0.898 10 E N 1.362 121.552 120.200 -0.016 0.000 2.478 10 E HA 0.137 4.487 4.350 0.000 0.000 0.293 10 E C -1.187 175.406 176.600 -0.012 0.000 1.011 10 E CA -0.682 55.709 56.400 -0.015 0.000 0.834 10 E CB 0.425 30.109 29.700 -0.027 0.000 1.226 10 E HN 0.378 nan 8.360 nan 0.000 0.419 11 N N 2.932 121.628 118.700 -0.008 0.000 2.667 11 N HA -0.221 4.519 4.740 0.000 0.000 0.263 11 N C 0.638 176.144 175.510 -0.006 0.000 1.038 11 N CA 1.639 54.685 53.050 -0.007 0.000 0.749 11 N CB -1.360 37.120 38.487 -0.011 0.000 0.892 11 N HN 1.110 nan 8.380 nan 0.000 0.546 12 G N -2.074 106.724 108.800 -0.004 0.000 2.205 12 G HA2 -0.244 3.716 3.960 0.000 0.000 0.269 12 G HA3 -0.244 3.716 3.960 0.000 0.000 0.269 12 G C 0.554 175.452 174.900 -0.004 0.000 0.977 12 G CA 1.154 46.252 45.100 -0.003 0.000 0.652 12 G HN 1.024 nan 8.290 nan 0.000 0.539 13 G N -0.515 108.281 108.800 -0.006 0.000 2.644 13 G HA2 0.811 4.771 3.960 0.000 0.000 0.307 13 G HA3 0.811 4.771 3.960 0.000 0.000 0.307 13 G C -2.725 172.170 174.900 -0.008 0.000 1.250 13 G CA -0.857 44.238 45.100 -0.007 0.000 0.996 13 G HN 0.226 nan 8.290 nan 0.000 0.489 14 P HA 0.233 nan 4.420 nan 0.000 0.284 14 P C 0.378 177.675 177.300 -0.004 0.000 1.253 14 P CA -0.087 63.009 63.100 -0.007 0.000 0.800 14 P CB 1.368 33.063 31.700 -0.008 0.000 0.961 15 T N -0.198 114.353 114.554 -0.005 0.000 2.754 15 T HA 0.150 4.500 4.350 0.000 0.000 0.286 15 T C 1.398 176.096 174.700 -0.003 0.000 0.997 15 T CA -0.464 61.634 62.100 -0.003 0.000 0.982 15 T CB 0.041 68.907 68.868 -0.003 0.000 1.027 15 T HN 0.228 nan 8.240 nan 0.000 0.529 16 N N 0.361 119.060 118.700 -0.002 0.000 2.244 16 N HA -0.101 4.639 4.740 0.000 0.000 0.183 16 N C 1.749 177.257 175.510 -0.003 0.000 1.016 16 N CA 1.265 54.314 53.050 -0.001 0.000 0.866 16 N CB -0.534 37.953 38.487 -0.000 0.000 0.980 16 N HN 0.834 nan 8.380 nan 0.000 0.430 17 E N 1.540 121.739 120.200 -0.003 0.000 2.077 17 E HA -0.140 4.210 4.350 0.000 0.000 0.193 17 E C 1.736 178.333 176.600 -0.005 0.000 0.989 17 E CA 1.379 57.777 56.400 -0.004 0.000 0.800 17 E CB -0.123 29.575 29.700 -0.004 0.000 0.746 17 E HN 0.385 nan 8.360 nan 0.000 0.452 18 Q N -0.118 119.678 119.800 -0.006 0.000 2.167 18 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 18 Q C 2.134 178.129 176.000 -0.009 0.000 0.970 18 Q CA 1.361 57.160 55.803 -0.008 0.000 0.855 18 Q CB -0.032 28.701 28.738 -0.008 0.000 0.911 18 Q HN 0.206 nan 8.270 nan 0.000 0.438 19 K N 0.681 121.077 120.400 -0.007 0.000 2.097 19 K HA -0.198 4.122 4.320 0.000 0.000 0.205 19 K C 2.104 178.698 176.600 -0.010 0.000 1.050 19 K CA 1.160 57.442 56.287 -0.009 0.000 0.938 19 K CB -0.055 32.441 32.500 -0.006 0.000 0.718 19 K HN 0.191 nan 8.250 nan 0.000 0.442 20 Q N 1.264 121.060 119.800 -0.008 0.000 2.119 20 Q HA -0.205 4.135 4.340 0.000 0.000 0.201 20 Q C 1.929 177.924 176.000 -0.009 0.000 0.972 20 Q CA 1.431 57.229 55.803 -0.007 0.000 0.847 20 Q CB 0.152 28.887 28.738 -0.005 0.000 0.903 20 Q HN 0.349 nan 8.270 nan 0.000 0.433 21 Q N -0.072 119.722 119.800 -0.009 0.000 2.170 21 Q HA -0.125 4.215 4.340 0.000 0.000 0.203 21 Q C 2.108 178.100 176.000 -0.013 0.000 0.976 21 Q CA 1.149 56.946 55.803 -0.010 0.000 0.858 21 Q CB 0.040 28.773 28.738 -0.009 0.000 0.907 21 Q HN 0.417 nan 8.270 nan 0.000 0.433 22 L N -0.025 121.189 121.223 -0.016 0.000 2.072 22 L HA -0.150 4.190 4.340 0.000 0.000 0.205 22 L C 2.236 179.090 176.870 -0.026 0.000 1.079 22 L CA 0.833 55.660 54.840 -0.021 0.000 0.752 22 L CB -0.298 41.748 42.059 -0.022 0.000 0.906 22 L HN 0.250 nan 8.230 nan 0.000 0.436 23 I N -0.086 120.470 120.570 -0.024 0.000 2.179 23 I HA -0.292 3.878 4.170 0.000 0.000 0.242 23 I C 2.418 178.522 176.117 -0.022 0.000 1.088 23 I CA 1.512 62.796 61.300 -0.027 0.000 1.357 23 I CB -0.228 37.760 38.000 -0.020 0.000 1.051 23 I HN 0.297 nan 8.210 nan 0.000 0.409 24 E N 0.602 120.793 120.200 -0.015 0.000 2.072 24 E HA -0.121 4.229 4.350 0.000 0.000 0.190 24 E C 2.305 178.897 176.600 -0.013 0.000 0.982 24 E CA 1.067 57.460 56.400 -0.012 0.000 0.803 24 E CB -0.337 29.358 29.700 -0.008 0.000 0.755 24 E HN 0.578 nan 8.360 nan 0.000 0.453 25 G N 1.149 109.940 108.800 -0.015 0.000 2.459 25 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 25 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 25 G C 1.762 176.652 174.900 -0.017 0.000 1.183 25 G CA 0.819 45.910 45.100 -0.014 0.000 0.776 25 G HN 0.128 nan 8.290 nan 0.000 0.552 26 V N 0.988 120.887 119.914 -0.024 0.000 2.343 26 V HA -0.173 3.947 4.120 0.000 0.000 0.247 26 V C 3.157 179.236 176.094 -0.025 0.000 1.051 26 V CA 2.211 64.493 62.300 -0.030 0.000 1.036 26 V CB -0.413 31.381 31.823 -0.048 0.000 0.654 26 V HN 0.369 nan 8.190 nan 0.000 0.451 27 S N -0.054 115.633 115.700 -0.022 0.000 2.356 27 S HA -0.220 4.250 4.470 0.000 0.000 0.223 27 S C 1.752 176.347 174.600 -0.009 0.000 1.032 27 S CA 1.643 59.835 58.200 -0.015 0.000 1.005 27 S CB -0.435 62.758 63.200 -0.011 0.000 0.867 27 S HN 0.623 nan 8.310 nan 0.000 0.449 28 D N 1.264 121.659 120.400 -0.009 0.000 2.117 28 D HA -0.075 4.565 4.640 0.000 0.000 0.197 28 D C 1.930 178.226 176.300 -0.005 0.000 0.987 28 D CA 0.587 54.583 54.000 -0.006 0.000 0.829 28 D CB -0.501 40.296 40.800 -0.006 0.000 0.961 28 D HN 0.212 nan 8.370 nan 0.000 0.460 29 L N 0.560 121.779 121.223 -0.008 0.000 2.042 29 L HA -0.184 4.156 4.340 0.000 0.000 0.210 29 L C 2.099 178.966 176.870 -0.005 0.000 1.076 29 L CA 1.553 56.389 54.840 -0.007 0.000 0.749 29 L CB -0.394 41.659 42.059 -0.010 0.000 0.893 29 L HN -0.071 nan 8.230 nan 0.000 0.432 30 M N -1.495 118.102 119.600 -0.005 0.000 2.175 30 M HA -0.112 4.368 4.480 0.000 0.000 0.264 30 M C 2.271 178.572 176.300 0.002 0.000 1.063 30 M CA 1.342 56.642 55.300 -0.001 0.000 1.119 30 M CB -1.241 31.358 32.600 -0.001 0.000 1.377 30 M HN 0.172 nan 8.290 nan 0.000 0.415 31 V N 0.399 120.314 119.914 0.001 0.000 2.358 31 V HA -0.238 3.882 4.120 0.000 0.000 0.246 31 V C 2.495 178.590 176.094 0.002 0.000 1.047 31 V CA 1.711 64.012 62.300 0.002 0.000 1.035 31 V CB -0.840 30.984 31.823 0.001 0.000 0.658 31 V HN 0.487 nan 8.190 nan 0.000 0.452 32 K N 0.124 120.524 120.400 0.000 0.000 2.057 32 K HA -0.124 4.196 4.320 0.000 0.000 0.206 32 K C 1.975 178.576 176.600 0.001 0.000 1.050 32 K CA 1.653 57.940 56.287 0.000 0.000 0.935 32 K CB -0.011 32.489 32.500 -0.001 0.000 0.715 32 K HN 0.361 nan 8.250 nan 0.000 0.439 33 V N 1.004 120.919 119.914 0.001 0.000 2.446 33 V HA -0.088 4.032 4.120 0.000 0.000 0.244 33 V C 1.827 177.923 176.094 0.003 0.000 1.039 33 V CA 1.157 63.458 62.300 0.002 0.000 1.045 33 V CB -0.039 31.785 31.823 0.002 0.000 0.681 33 V HN 0.275 nan 8.190 nan 0.000 0.459 34 L N -0.308 120.918 121.223 0.004 0.000 2.906 34 L HA 0.385 4.725 4.340 0.000 0.000 0.255 34 L C 0.510 177.384 176.870 0.006 0.000 1.166 34 L CA -0.081 54.763 54.840 0.006 0.000 0.977 34 L CB 0.005 42.069 42.059 0.008 0.000 1.313 34 L HN 0.296 nan 8.230 nan 0.000 0.549 35 N N 0.670 119.373 118.700 0.005 0.000 2.693 35 N HA -0.156 4.584 4.740 0.000 0.000 0.249 35 N C -0.105 175.409 175.510 0.007 0.000 1.119 35 N CA 0.905 53.958 53.050 0.005 0.000 0.717 35 N CB -0.711 37.779 38.487 0.005 0.000 1.071 35 N HN 0.395 nan 8.380 nan 0.000 0.555 36 K N 1.202 121.607 120.400 0.008 0.000 2.336 36 K HA 0.013 4.333 4.320 0.000 0.000 0.262 36 K C 0.682 177.288 176.600 0.010 0.000 0.992 36 K CA -0.251 56.042 56.287 0.011 0.000 0.927 36 K CB 0.427 32.935 32.500 0.013 0.000 0.956 36 K HN 0.183 nan 8.250 nan 0.000 0.495 37 N N 1.757 120.464 118.700 0.012 0.000 2.452 37 N HA -0.028 4.712 4.740 0.000 0.000 0.266 37 N C 0.674 176.192 175.510 0.013 0.000 1.175 37 N CA 0.345 53.402 53.050 0.012 0.000 0.945 37 N CB 0.613 39.108 38.487 0.013 0.000 1.063 37 N HN 0.333 nan 8.380 nan 0.000 0.472 38 K N 2.787 123.193 120.400 0.010 0.000 2.020 38 K HA -0.214 4.106 4.320 0.000 0.000 0.212 38 K C 1.664 178.272 176.600 0.012 0.000 1.050 38 K CA 1.748 58.040 56.287 0.009 0.000 0.929 38 K CB -0.258 32.246 32.500 0.006 0.000 0.714 38 K HN 0.674 nan 8.250 nan 0.000 0.443 39 A N 1.469 124.297 122.820 0.012 0.000 1.986 39 A HA -0.193 4.127 4.320 0.000 0.000 0.220 39 A C 2.101 179.697 177.584 0.020 0.000 1.171 39 A CA 2.242 54.288 52.037 0.015 0.000 0.640 39 A CB -0.600 18.407 19.000 0.012 0.000 0.811 39 A HN 0.442 nan 8.150 nan 0.000 0.451 40 S N -0.901 114.813 115.700 0.023 0.000 2.558 40 S HA 0.246 4.717 4.470 0.000 0.000 0.217 40 S C 0.518 175.144 174.600 0.044 0.000 0.975 40 S CA -0.313 57.906 58.200 0.032 0.000 0.912 40 S CB -0.526 62.691 63.200 0.029 0.000 0.776 40 S HN 0.400 nan 8.310 nan 0.000 0.526 41 I N 2.787 123.378 120.570 0.035 0.000 2.436 41 I HA 0.213 4.383 4.170 0.000 0.000 0.289 41 I C -0.596 175.547 176.117 0.043 0.000 1.083 41 I CA -0.436 60.886 61.300 0.036 0.000 1.372 41 I CB 0.941 38.949 38.000 0.014 0.000 1.408 41 I HN 0.020 nan 8.210 nan 0.000 0.516 42 V N 7.790 127.751 119.914 0.077 0.000 2.435 42 V HA 0.462 4.583 4.120 0.000 0.000 0.290 42 V C -0.005 176.070 176.094 -0.033 0.000 1.030 42 V CA -0.576 61.784 62.300 0.099 0.000 0.881 42 V CB 2.094 34.080 31.823 0.273 0.000 0.983 42 V HN 0.412 nan 8.190 nan 0.000 0.445 43 V N 6.106 125.978 119.914 -0.070 0.000 2.638 43 V HA 0.577 4.697 4.120 0.000 0.000 0.306 43 V C -0.579 175.440 176.094 -0.125 0.000 1.052 43 V CA -0.430 61.759 62.300 -0.184 0.000 0.885 43 V CB 2.088 33.841 31.823 -0.116 0.000 0.999 43 V HN 0.699 nan 8.190 nan 0.000 0.424 44 I N 5.253 125.703 120.570 -0.199 0.000 2.478 44 I HA 0.506 4.676 4.170 0.000 0.000 0.287 44 I C -0.862 175.214 176.117 -0.069 0.000 1.042 44 I CA -0.367 60.894 61.300 -0.065 0.000 1.067 44 I CB 2.112 40.140 38.000 0.047 0.000 1.233 44 I HN 0.441 nan 8.210 nan 0.000 0.431 45 I N 5.425 125.978 120.570 -0.027 0.000 2.336 45 I HA 0.295 4.465 4.170 0.000 0.000 0.292 45 I C -0.694 175.430 176.117 0.011 0.000 0.991 45 I CA -0.457 60.834 61.300 -0.015 0.000 1.227 45 I CB 1.129 39.121 38.000 -0.013 0.000 1.366 45 I HN 0.425 nan 8.210 nan 0.000 0.466 46 D N 6.497 126.911 120.400 0.023 0.000 2.256 46 D HA 0.311 4.951 4.640 0.000 0.000 0.246 46 D C -0.561 175.767 176.300 0.046 0.000 1.042 46 D CA -0.392 53.632 54.000 0.039 0.000 0.841 46 D CB 1.942 42.772 40.800 0.050 0.000 1.223 46 D HN 0.470 nan 8.370 nan 0.000 0.470 47 E N 0.958 121.184 120.200 0.042 0.000 2.092 47 E HA 0.352 4.702 4.350 0.000 0.000 0.271 47 E C -0.658 175.976 176.600 0.058 0.000 0.919 47 E CA -0.662 55.764 56.400 0.043 0.000 0.760 47 E CB 1.860 31.576 29.700 0.027 0.000 1.106 47 E HN 0.100 nan 8.360 nan 0.000 0.408 48 V N 3.408 123.375 119.914 0.088 0.000 2.439 48 V HA 0.068 4.188 4.120 0.000 0.000 0.282 48 V C 0.458 176.609 176.094 0.095 0.000 1.039 48 V CA -0.791 61.578 62.300 0.117 0.000 0.913 48 V CB 1.448 33.410 31.823 0.232 0.000 0.983 48 V HN 0.723 nan 8.190 nan 0.000 0.460 49 D N 3.056 123.500 120.400 0.074 0.000 2.443 49 D HA -0.044 4.596 4.640 0.000 0.000 0.239 49 D C 1.408 177.755 176.300 0.078 0.000 1.136 49 D CA 0.568 54.599 54.000 0.053 0.000 0.879 49 D CB 1.362 42.180 40.800 0.031 0.000 1.195 49 D HN 0.742 nan 8.370 nan 0.000 0.443 50 S N 3.119 118.856 115.700 0.062 0.000 2.465 50 S HA -0.167 4.303 4.470 0.000 0.000 0.241 50 S C 1.115 175.793 174.600 0.130 0.000 1.000 50 S CA 0.726 58.981 58.200 0.091 0.000 0.964 50 S CB -0.015 63.253 63.200 0.113 0.000 0.763 50 S HN 0.514 nan 8.310 nan 0.000 0.512 51 N N 1.528 120.274 118.700 0.076 0.000 2.353 51 N HA 0.137 4.877 4.740 0.000 0.000 0.185 51 N C 0.246 175.802 175.510 0.076 0.000 1.098 51 N CA 0.395 53.483 53.050 0.064 0.000 0.872 51 N CB -0.083 38.390 38.487 -0.024 0.000 0.970 51 N HN 0.481 nan 8.380 nan 0.000 0.467 52 N N -0.626 118.132 118.700 0.096 0.000 2.236 52 N HA 0.035 4.775 4.740 0.000 0.000 0.196 52 N C -0.732 174.852 175.510 0.122 0.000 1.114 52 N CA 0.001 53.102 53.050 0.085 0.000 0.859 52 N CB 0.420 38.947 38.487 0.066 0.000 0.982 52 N HN 0.253 nan 8.380 nan 0.000 0.493 53 Y N 0.158 120.475 120.300 0.028 0.000 2.364 53 Y HA 0.641 5.191 4.550 0.000 0.000 0.340 53 Y C 0.102 176.022 175.900 0.034 0.000 0.975 53 Y CA -1.026 57.090 58.100 0.028 0.000 1.089 53 Y CB 1.249 39.727 38.460 0.029 0.000 1.192 53 Y HN -0.070 nan 8.280 nan 0.000 0.454 54 G N 4.926 113.860 108.800 0.224 0.000 2.519 54 G HA2 0.603 4.564 3.960 0.000 0.000 0.307 54 G HA3 0.603 4.564 3.960 0.000 0.000 0.307 54 G C -2.541 172.484 174.900 0.207 0.000 1.266 54 G CA -0.754 44.463 45.100 0.196 0.000 0.970 54 G HN 0.597 nan 8.290 nan 0.000 0.481 55 L N 0.919 122.248 121.223 0.177 0.000 2.505 55 L HA 0.649 4.989 4.340 0.000 0.000 0.266 55 L C 0.702 177.624 176.870 0.086 0.000 0.954 55 L CA 0.890 55.816 54.840 0.144 0.000 0.852 55 L CB 1.783 43.950 42.059 0.180 0.000 1.282 55 L HN 1.634 nan 8.230 nan 0.000 0.403 56 G N 2.926 111.761 108.800 0.057 0.000 2.168 56 G HA2 0.037 3.997 3.960 0.000 0.000 0.257 56 G HA3 0.037 3.997 3.960 0.000 0.000 0.257 56 G C 1.096 176.011 174.900 0.025 0.000 0.997 56 G CA 0.750 45.873 45.100 0.038 0.000 0.708 56 G HN 2.265 nan 8.290 nan 0.000 0.520 57 G N -1.900 106.913 108.800 0.022 0.000 2.157 57 G HA2 -0.134 3.826 3.960 0.000 0.000 0.248 57 G HA3 -0.134 3.826 3.960 0.000 0.000 0.248 57 G C -0.143 174.750 174.900 -0.011 0.000 0.979 57 G CA 0.857 45.959 45.100 0.003 0.000 0.650 57 G HN 1.059 nan 8.290 nan 0.000 0.529 58 E N 0.520 120.728 120.200 0.014 0.000 2.248 58 E HA 0.543 4.893 4.350 0.000 0.000 0.267 58 E C 0.436 177.082 176.600 0.078 0.000 0.877 58 E CA 0.088 56.485 56.400 -0.004 0.000 0.759 58 E CB 1.734 31.442 29.700 0.012 0.000 1.182 58 E HN 0.556 nan 8.360 nan 0.000 0.418 59 S N 0.360 116.113 115.700 0.089 0.000 2.579 59 S HA 0.072 4.542 4.470 0.000 0.000 0.275 59 S C 1.321 176.029 174.600 0.180 0.000 1.345 59 S CA -0.619 57.672 58.200 0.151 0.000 1.031 59 S CB 0.835 64.129 63.200 0.157 0.000 0.892 59 S HN 0.283 nan 8.310 nan 0.000 0.529 60 V N 1.946 121.962 119.914 0.168 0.000 2.594 60 V HA -0.144 3.976 4.120 0.000 0.000 0.253 60 V C 2.409 178.565 176.094 0.103 0.000 1.069 60 V CA 2.360 64.715 62.300 0.092 0.000 1.082 60 V CB -1.615 30.201 31.823 -0.013 0.000 0.680 60 V HN 1.096 nan 8.190 nan 0.000 0.469 61 H N -0.242 118.866 119.070 0.063 0.000 2.353 61 H HA -0.218 4.338 4.556 0.000 0.000 0.300 61 H C 2.376 177.739 175.328 0.058 0.000 1.090 61 H CA 2.333 58.410 56.048 0.049 0.000 1.327 61 H CB -0.262 29.535 29.762 0.057 0.000 1.383 61 H HN 0.550 nan 8.280 nan 0.000 0.508 62 H N 0.325 119.371 119.070 -0.040 0.000 2.357 62 H HA -0.072 4.484 4.556 0.000 0.000 0.301 62 H C 2.255 177.532 175.328 -0.086 0.000 1.082 62 H CA 1.593 57.586 56.048 -0.091 0.000 1.342 62 H CB -0.110 29.655 29.762 0.006 0.000 1.389 62 H HN 0.409 nan 8.280 nan 0.000 0.511 63 L N 0.383 121.633 121.223 0.045 0.000 2.131 63 L HA -0.136 4.204 4.340 0.000 0.000 0.210 63 L C 2.721 179.533 176.870 -0.097 0.000 1.092 63 L CA 1.022 55.857 54.840 -0.007 0.000 0.759 63 L CB -0.285 41.802 42.059 0.046 0.000 0.903 63 L HN 0.170 nan 8.230 nan 0.000 0.435 64 R N -0.462 119.972 120.500 -0.110 0.000 2.339 64 R HA -0.080 4.260 4.340 0.000 0.000 0.199 64 R C 2.063 178.268 176.300 -0.159 0.000 1.018 64 R CA 0.224 56.255 56.100 -0.115 0.000 1.036 64 R CB 0.014 30.263 30.300 -0.086 0.000 0.899 64 R HN 0.408 nan 8.270 nan 0.000 0.473 65 Q N 0.795 120.453 119.800 -0.236 0.000 2.172 65 Q HA -0.053 4.287 4.340 0.000 0.000 0.200 65 Q C 0.619 176.520 176.000 -0.165 0.000 0.964 65 Q CA 1.068 56.730 55.803 -0.235 0.000 0.855 65 Q CB 0.075 28.614 28.738 -0.332 0.000 0.918 65 Q HN 0.169 nan 8.270 nan 0.000 0.444 66 K N 1.256 121.562 120.400 -0.156 0.000 2.183 66 K HA 0.316 4.636 4.320 0.000 0.000 0.274 66 K C 0.099 176.654 176.600 -0.076 0.000 1.009 66 K CA 0.230 56.455 56.287 -0.104 0.000 0.888 66 K CB 0.526 32.970 32.500 -0.093 0.000 1.078 66 K HN 0.134 nan 8.250 nan 0.000 0.459 67 N N 0.000 118.665 118.700 -0.058 0.000 1.763 67 N HA 0.000 4.740 4.740 0.000 0.000 0.220 67 N CA 0.000 53.023 53.050 -0.045 0.000 0.885 67 N CB 0.000 38.465 38.487 -0.036 0.000 1.341 67 N HN 0.000 nan 8.380 nan 0.000 0.667