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_A DATA FIRST_RESID 1 DATA SEQUENCE PFINIKLVPE NGGPTNEQKQ QLIEGVSDLM VKVLNKNKAS IVVIIDEVDS DATA SEQUENCE NNYGLGGESV HHLRQ 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 0.000 177.397 177.300 0.162 0.000 1.155 1 P CA 0.000 63.157 63.100 0.094 0.000 0.800 1 P CB 0.000 31.735 31.700 0.058 0.000 0.726 2 F N 0.876 120.829 119.950 0.004 0.000 2.529 2 F HA 0.697 5.224 4.527 0.000 0.000 0.320 2 F C -1.390 174.413 175.800 0.005 0.000 1.118 2 F CA -0.827 57.176 58.000 0.004 0.000 0.915 2 F CB 1.169 40.171 39.000 0.004 0.000 1.161 2 F HN 0.133 nan 8.300 nan 0.000 0.445 3 I N 5.412 125.503 120.570 -0.797 0.000 2.499 3 I HA 0.311 4.482 4.170 0.000 0.000 0.288 3 I C -0.883 174.710 176.117 -0.873 0.000 1.048 3 I CA -0.517 60.409 61.300 -0.624 0.000 1.062 3 I CB 2.020 39.850 38.000 -0.283 0.000 1.238 3 I HN 0.627 nan 8.210 nan 0.000 0.426 4 N N 6.902 125.224 118.700 -0.631 0.000 2.407 4 N HA 0.640 5.380 4.740 0.000 0.000 0.277 4 N C -1.421 173.993 175.510 -0.160 0.000 0.995 4 N CA -0.461 52.362 53.050 -0.378 0.000 0.903 4 N CB 1.264 39.647 38.487 -0.173 0.000 1.218 4 N HN 0.482 nan 8.380 nan 0.000 0.487 5 I N 2.895 123.403 120.570 -0.103 0.000 2.378 5 I HA 0.319 4.489 4.170 0.000 0.000 0.291 5 I C -0.355 175.764 176.117 0.004 0.000 0.992 5 I CA -0.627 60.648 61.300 -0.042 0.000 1.154 5 I CB 1.702 39.675 38.000 -0.044 0.000 1.315 5 I HN 0.277 nan 8.210 nan 0.000 0.448 6 K N 7.431 127.858 120.400 0.045 0.000 2.323 6 K HA 0.761 5.081 4.320 0.000 0.000 0.259 6 K C -1.367 175.316 176.600 0.139 0.000 0.947 6 K CA -0.722 55.621 56.287 0.094 0.000 0.819 6 K CB 2.222 34.788 32.500 0.110 0.000 1.109 6 K HN 0.380 nan 8.250 nan 0.000 0.429 7 L N -1.117 120.167 121.223 0.102 0.000 2.479 7 L HA 0.613 4.953 4.340 0.000 0.000 0.255 7 L C -0.913 175.955 176.870 -0.003 0.000 1.026 7 L CA -1.163 53.694 54.840 0.029 0.000 0.842 7 L CB 0.933 42.984 42.059 -0.013 0.000 1.444 7 L HN 0.178 nan 8.230 nan 0.000 0.409 8 V N 1.293 121.134 119.914 -0.121 0.000 2.370 8 V HA 0.522 4.642 4.120 0.000 0.000 0.279 8 V C -1.973 174.084 176.094 -0.062 0.000 1.029 8 V CA -1.254 60.990 62.300 -0.092 0.000 0.870 8 V CB 0.907 32.617 31.823 -0.189 0.000 0.984 8 V HN 0.759 nan 8.190 nan 0.000 0.451 9 P HA 0.260 nan 4.420 nan 0.000 0.269 9 P C -0.617 176.670 177.300 -0.021 0.000 1.217 9 P CA -0.103 62.986 63.100 -0.018 0.000 0.783 9 P CB 0.375 32.072 31.700 -0.005 0.000 0.898 10 E N 0.157 120.347 120.200 -0.018 0.000 2.431 10 E HA 0.266 4.616 4.350 0.000 0.000 0.287 10 E C -0.949 175.644 176.600 -0.012 0.000 1.032 10 E CA -0.985 55.406 56.400 -0.015 0.000 0.839 10 E CB 0.091 29.776 29.700 -0.026 0.000 1.218 10 E HN 0.234 nan 8.360 nan 0.000 0.424 11 N N 1.323 120.019 118.700 -0.007 0.000 2.738 11 N HA -0.222 4.518 4.740 0.000 0.000 0.249 11 N C 0.861 176.368 175.510 -0.005 0.000 1.047 11 N CA 2.696 55.742 53.050 -0.006 0.000 0.707 11 N CB -1.290 37.191 38.487 -0.010 0.000 0.937 11 N HN 1.453 nan 8.380 nan 0.000 0.545 12 G N -2.635 106.163 108.800 -0.003 0.000 2.196 12 G HA2 -0.205 3.755 3.960 0.000 0.000 0.268 12 G HA3 -0.205 3.755 3.960 0.000 0.000 0.268 12 G C 0.670 175.568 174.900 -0.004 0.000 0.975 12 G CA 0.919 46.018 45.100 -0.003 0.000 0.648 12 G HN 1.162 nan 8.290 nan 0.000 0.538 13 G N -0.238 108.558 108.800 -0.007 0.000 2.705 13 G HA2 0.788 4.748 3.960 0.000 0.000 0.299 13 G HA3 0.788 4.748 3.960 0.000 0.000 0.299 13 G C -2.537 172.357 174.900 -0.010 0.000 1.315 13 G CA -0.714 44.382 45.100 -0.008 0.000 1.045 13 G HN 0.245 nan 8.290 nan 0.000 0.517 14 P HA 0.179 nan 4.420 nan 0.000 0.276 14 P C 0.504 177.800 177.300 -0.006 0.000 1.230 14 P CA 0.015 63.110 63.100 -0.009 0.000 0.776 14 P CB 0.934 32.628 31.700 -0.010 0.000 0.888 15 T N 0.069 114.620 114.554 -0.006 0.000 2.766 15 T HA 0.104 4.454 4.350 0.000 0.000 0.295 15 T C 1.411 176.109 174.700 -0.003 0.000 1.024 15 T CA -0.436 61.662 62.100 -0.004 0.000 1.018 15 T CB 0.030 68.895 68.868 -0.004 0.000 1.002 15 T HN 0.246 nan 8.240 nan 0.000 0.532 16 N N 0.237 118.936 118.700 -0.002 0.000 2.289 16 N HA -0.107 4.634 4.740 0.000 0.000 0.184 16 N C 1.705 177.214 175.510 -0.002 0.000 1.016 16 N CA 1.151 54.200 53.050 -0.001 0.000 0.872 16 N CB -0.340 38.147 38.487 0.000 0.000 0.973 16 N HN 0.860 nan 8.380 nan 0.000 0.433 17 E N 1.028 121.227 120.200 -0.003 0.000 2.072 17 E HA -0.115 4.235 4.350 0.000 0.000 0.190 17 E C 1.634 178.231 176.600 -0.005 0.000 0.982 17 E CA 0.726 57.124 56.400 -0.003 0.000 0.803 17 E CB 0.145 29.843 29.700 -0.003 0.000 0.755 17 E HN 0.368 nan 8.360 nan 0.000 0.453 18 Q N 0.260 120.056 119.800 -0.006 0.000 2.124 18 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 18 Q C 2.100 178.095 176.000 -0.008 0.000 0.977 18 Q CA 1.336 57.135 55.803 -0.008 0.000 0.850 18 Q CB 0.018 28.751 28.738 -0.009 0.000 0.901 18 Q HN 0.160 nan 8.270 nan 0.000 0.429 19 K N 0.655 121.051 120.400 -0.007 0.000 2.057 19 K HA -0.183 4.138 4.320 0.000 0.000 0.207 19 K C 2.120 178.716 176.600 -0.008 0.000 1.049 19 K CA 1.284 57.566 56.287 -0.007 0.000 0.931 19 K CB -0.030 32.468 32.500 -0.004 0.000 0.714 19 K HN 0.242 nan 8.250 nan 0.000 0.440 20 Q N 0.722 120.519 119.800 -0.006 0.000 2.084 20 Q HA -0.189 4.152 4.340 0.000 0.000 0.202 20 Q C 2.133 178.128 176.000 -0.007 0.000 0.978 20 Q CA 1.382 57.182 55.803 -0.005 0.000 0.844 20 Q CB -0.011 28.726 28.738 -0.003 0.000 0.898 20 Q HN 0.383 nan 8.270 nan 0.000 0.426 21 Q N 0.203 119.999 119.800 -0.008 0.000 2.170 21 Q HA -0.114 4.226 4.340 0.000 0.000 0.203 21 Q C 2.142 178.135 176.000 -0.012 0.000 0.976 21 Q CA 0.876 56.673 55.803 -0.009 0.000 0.858 21 Q CB -0.029 28.704 28.738 -0.008 0.000 0.907 21 Q HN 0.407 nan 8.270 nan 0.000 0.433 22 L N 0.209 121.424 121.223 -0.014 0.000 2.027 22 L HA -0.171 4.169 4.340 0.000 0.000 0.206 22 L C 2.333 179.190 176.870 -0.023 0.000 1.074 22 L CA 0.955 55.783 54.840 -0.019 0.000 0.745 22 L CB -0.383 41.664 42.059 -0.021 0.000 0.898 22 L HN 0.249 nan 8.230 nan 0.000 0.433 23 I N -0.143 120.415 120.570 -0.020 0.000 2.163 23 I HA -0.297 3.873 4.170 0.000 0.000 0.243 23 I C 2.474 178.581 176.117 -0.017 0.000 1.085 23 I CA 1.456 62.743 61.300 -0.021 0.000 1.347 23 I CB -0.298 37.694 38.000 -0.013 0.000 1.044 23 I HN 0.310 nan 8.210 nan 0.000 0.408 24 E N 0.731 120.924 120.200 -0.012 0.000 2.051 24 E HA -0.161 4.189 4.350 0.000 0.000 0.192 24 E C 2.321 178.914 176.600 -0.011 0.000 0.991 24 E CA 1.246 57.640 56.400 -0.009 0.000 0.799 24 E CB -0.384 29.312 29.700 -0.007 0.000 0.748 24 E HN 0.592 nan 8.360 nan 0.000 0.449 25 G N 0.979 109.771 108.800 -0.013 0.000 2.418 25 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 25 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 25 G C 1.749 176.639 174.900 -0.017 0.000 1.158 25 G CA 0.840 45.932 45.100 -0.013 0.000 0.771 25 G HN 0.122 nan 8.290 nan 0.000 0.545 26 V N 0.973 120.873 119.914 -0.023 0.000 2.358 26 V HA -0.147 3.974 4.120 0.000 0.000 0.246 26 V C 3.093 179.172 176.094 -0.024 0.000 1.047 26 V CA 2.121 64.404 62.300 -0.029 0.000 1.035 26 V CB -0.382 31.414 31.823 -0.046 0.000 0.658 26 V HN 0.352 nan 8.190 nan 0.000 0.452 27 S N -0.097 115.591 115.700 -0.020 0.000 2.368 27 S HA -0.194 4.277 4.470 0.000 0.000 0.224 27 S C 1.758 176.353 174.600 -0.008 0.000 1.029 27 S CA 1.468 59.660 58.200 -0.013 0.000 0.988 27 S CB -0.367 62.828 63.200 -0.008 0.000 0.838 27 S HN 0.607 nan 8.310 nan 0.000 0.462 28 D N 1.219 121.614 120.400 -0.008 0.000 2.144 28 D HA -0.042 4.598 4.640 0.000 0.000 0.200 28 D C 1.928 178.225 176.300 -0.006 0.000 0.978 28 D CA 0.529 54.526 54.000 -0.005 0.000 0.833 28 D CB -0.360 40.437 40.800 -0.005 0.000 0.961 28 D HN 0.206 nan 8.370 nan 0.000 0.470 29 L N 0.692 121.910 121.223 -0.008 0.000 2.042 29 L HA -0.168 4.172 4.340 0.000 0.000 0.210 29 L C 2.121 178.987 176.870 -0.006 0.000 1.076 29 L CA 1.468 56.303 54.840 -0.008 0.000 0.749 29 L CB -0.399 41.654 42.059 -0.011 0.000 0.893 29 L HN -0.088 nan 8.230 nan 0.000 0.432 30 M N -1.353 118.243 119.600 -0.007 0.000 2.117 30 M HA -0.135 4.345 4.480 0.000 0.000 0.262 30 M C 2.287 178.587 176.300 0.000 0.000 1.065 30 M CA 1.482 56.780 55.300 -0.003 0.000 1.114 30 M CB -1.255 31.343 32.600 -0.003 0.000 1.361 30 M HN 0.169 nan 8.290 nan 0.000 0.408 31 V N 0.330 120.245 119.914 0.000 0.000 2.407 31 V HA -0.250 3.870 4.120 0.000 0.000 0.248 31 V C 2.471 178.566 176.094 0.001 0.000 1.055 31 V CA 1.733 64.034 62.300 0.002 0.000 1.049 31 V CB -0.848 30.976 31.823 0.002 0.000 0.662 31 V HN 0.494 nan 8.190 nan 0.000 0.455 32 K N -0.097 120.303 120.400 -0.000 0.000 2.116 32 K HA -0.069 4.252 4.320 0.000 0.000 0.203 32 K C 1.967 178.567 176.600 -0.000 0.000 1.052 32 K CA 1.209 57.496 56.287 -0.000 0.000 0.952 32 K CB 0.127 32.626 32.500 -0.002 0.000 0.729 32 K HN 0.355 nan 8.250 nan 0.000 0.446 33 V N 1.096 121.010 119.914 -0.000 0.000 2.535 33 V HA -0.073 4.047 4.120 0.000 0.000 0.246 33 V C 1.722 177.817 176.094 0.002 0.000 1.045 33 V CA 1.120 63.421 62.300 0.000 0.000 1.058 33 V CB -0.005 31.817 31.823 -0.001 0.000 0.689 33 V HN 0.270 nan 8.190 nan 0.000 0.461 34 L N -0.282 120.943 121.223 0.003 0.000 3.069 34 L HA 0.395 4.736 4.340 0.000 0.000 0.271 34 L C 0.397 177.270 176.870 0.005 0.000 1.201 34 L CA -0.121 54.722 54.840 0.004 0.000 1.015 34 L CB 0.047 42.110 42.059 0.006 0.000 1.371 34 L HN 0.291 nan 8.230 nan 0.000 0.574 35 N N 0.945 119.648 118.700 0.004 0.000 2.708 35 N HA -0.151 4.589 4.740 0.000 0.000 0.249 35 N C -0.012 175.501 175.510 0.006 0.000 1.097 35 N CA 0.903 53.955 53.050 0.004 0.000 0.710 35 N CB -0.617 37.873 38.487 0.004 0.000 1.032 35 N HN 0.400 nan 8.380 nan 0.000 0.551 36 K N 0.512 120.916 120.400 0.007 0.000 2.234 36 K HA 0.090 4.410 4.320 0.000 0.000 0.251 36 K C 1.066 177.672 176.600 0.009 0.000 1.011 36 K CA 0.297 56.590 56.287 0.009 0.000 0.889 36 K CB 0.056 32.563 32.500 0.011 0.000 1.011 36 K HN 0.457 nan 8.250 nan 0.000 0.505 37 N N 1.199 119.907 118.700 0.012 0.000 2.521 37 N HA 0.168 4.908 4.740 0.000 0.000 0.236 37 N C 1.073 176.591 175.510 0.013 0.000 1.067 37 N CA 0.252 53.309 53.050 0.011 0.000 0.939 37 N CB 0.229 38.723 38.487 0.012 0.000 1.201 37 N HN 0.519 nan 8.380 nan 0.000 0.511 38 K N 0.280 120.686 120.400 0.010 0.000 2.144 38 K HA -0.104 4.216 4.320 0.000 0.000 0.209 38 K C 2.528 179.136 176.600 0.013 0.000 1.047 38 K CA 2.200 58.493 56.287 0.010 0.000 0.927 38 K CB -1.189 31.315 32.500 0.006 0.000 0.716 38 K HN 1.268 nan 8.250 nan 0.000 0.454 39 A N 1.231 124.059 122.820 0.013 0.000 1.986 39 A HA -0.121 4.199 4.320 0.000 0.000 0.220 39 A C 2.471 180.067 177.584 0.020 0.000 1.171 39 A CA 2.568 54.614 52.037 0.014 0.000 0.640 39 A CB -0.533 18.474 19.000 0.012 0.000 0.811 39 A HN 1.010 nan 8.150 nan 0.000 0.451 40 S N -1.130 114.584 115.700 0.023 0.000 2.535 40 S HA 0.312 4.782 4.470 0.000 0.000 0.214 40 S C 0.489 175.115 174.600 0.044 0.000 0.980 40 S CA -0.409 57.809 58.200 0.031 0.000 0.907 40 S CB -0.394 62.823 63.200 0.028 0.000 0.790 40 S HN 0.387 nan 8.310 nan 0.000 0.510 41 I N 2.909 123.501 120.570 0.037 0.000 2.581 41 I HA 0.151 4.321 4.170 0.000 0.000 0.285 41 I C -0.535 175.613 176.117 0.051 0.000 1.129 41 I CA -0.222 61.102 61.300 0.040 0.000 1.397 41 I CB 0.701 38.712 38.000 0.017 0.000 1.399 41 I HN 0.030 nan 8.210 nan 0.000 0.537 42 V N 7.975 127.944 119.914 0.092 0.000 2.435 42 V HA 0.448 4.568 4.120 0.000 0.000 0.290 42 V C 0.015 176.133 176.094 0.040 0.000 1.030 42 V CA -0.530 61.845 62.300 0.125 0.000 0.881 42 V CB 2.128 34.106 31.823 0.259 0.000 0.983 42 V HN 0.404 nan 8.190 nan 0.000 0.445 43 V N 6.194 126.106 119.914 -0.003 0.000 2.709 43 V HA 0.592 4.712 4.120 0.000 0.000 0.308 43 V C -0.547 175.514 176.094 -0.055 0.000 1.062 43 V CA -0.492 61.740 62.300 -0.114 0.000 0.901 43 V CB 2.136 33.908 31.823 -0.085 0.000 1.003 43 V HN 0.681 nan 8.190 nan 0.000 0.425 44 I N 4.895 125.395 120.570 -0.118 0.000 2.499 44 I HA 0.512 4.682 4.170 0.000 0.000 0.288 44 I C -1.027 175.067 176.117 -0.038 0.000 1.048 44 I CA -0.396 60.898 61.300 -0.011 0.000 1.062 44 I CB 2.249 40.319 38.000 0.116 0.000 1.238 44 I HN 0.445 nan 8.210 nan 0.000 0.426 45 I N 5.304 125.869 120.570 -0.008 0.000 2.339 45 I HA 0.308 4.479 4.170 0.000 0.000 0.290 45 I C -0.803 175.325 176.117 0.018 0.000 0.994 45 I CA -0.517 60.779 61.300 -0.005 0.000 1.191 45 I CB 1.232 39.228 38.000 -0.007 0.000 1.343 45 I HN 0.399 nan 8.210 nan 0.000 0.458 46 D N 6.657 127.073 120.400 0.027 0.000 2.192 46 D HA 0.322 4.962 4.640 0.000 0.000 0.246 46 D C -0.489 175.837 176.300 0.045 0.000 1.042 46 D CA -0.370 53.654 54.000 0.040 0.000 0.847 46 D CB 1.949 42.780 40.800 0.051 0.000 1.186 46 D HN 0.477 nan 8.370 nan 0.000 0.461 47 E N 0.882 121.106 120.200 0.040 0.000 2.133 47 E HA 0.393 4.743 4.350 0.000 0.000 0.274 47 E C -0.695 175.938 176.600 0.055 0.000 0.930 47 E CA -0.751 55.673 56.400 0.040 0.000 0.770 47 E CB 2.107 31.821 29.700 0.023 0.000 1.104 47 E HN 0.100 nan 8.360 nan 0.000 0.403 48 V N 3.225 123.189 119.914 0.083 0.000 2.435 48 V HA 0.094 4.214 4.120 0.000 0.000 0.290 48 V C 0.377 176.524 176.094 0.088 0.000 1.030 48 V CA -0.872 61.493 62.300 0.109 0.000 0.881 48 V CB 1.609 33.562 31.823 0.217 0.000 0.983 48 V HN 0.735 nan 8.190 nan 0.000 0.445 49 D N 2.763 123.202 120.400 0.064 0.000 2.449 49 D HA -0.043 4.597 4.640 0.000 0.000 0.236 49 D C 1.377 177.716 176.300 0.065 0.000 1.149 49 D CA 0.618 54.642 54.000 0.040 0.000 0.878 49 D CB 1.407 42.217 40.800 0.016 0.000 1.198 49 D HN 0.726 nan 8.370 nan 0.000 0.446 50 S N 2.905 118.632 115.700 0.044 0.000 2.442 50 S HA -0.150 4.320 4.470 0.000 0.000 0.236 50 S C 1.168 175.831 174.600 0.104 0.000 1.007 50 S CA 0.618 58.864 58.200 0.077 0.000 0.965 50 S CB -0.014 63.246 63.200 0.099 0.000 0.773 50 S HN 0.510 nan 8.310 nan 0.000 0.504 51 N N 1.777 120.498 118.700 0.035 0.000 2.412 51 N HA 0.119 4.859 4.740 0.000 0.000 0.184 51 N C 0.270 175.812 175.510 0.054 0.000 1.101 51 N CA 0.480 53.546 53.050 0.026 0.000 0.881 51 N CB -0.160 38.288 38.487 -0.065 0.000 0.969 51 N HN 0.491 nan 8.380 nan 0.000 0.459 52 N N -0.670 118.075 118.700 0.075 0.000 2.205 52 N HA 0.027 4.767 4.740 0.000 0.000 0.201 52 N C -0.710 174.861 175.510 0.102 0.000 1.128 52 N CA -0.014 53.077 53.050 0.069 0.000 0.867 52 N CB 0.369 38.887 38.487 0.052 0.000 0.996 52 N HN 0.236 nan 8.380 nan 0.000 0.503 53 Y N 0.387 120.697 120.300 0.017 0.000 2.335 53 Y HA 0.623 5.173 4.550 0.000 0.000 0.338 53 Y C 0.189 176.102 175.900 0.022 0.000 0.977 53 Y CA -1.008 57.102 58.100 0.018 0.000 1.114 53 Y CB 1.095 39.566 38.460 0.018 0.000 1.182 53 Y HN -0.076 nan 8.280 nan 0.000 0.463 54 G N 5.371 114.242 108.800 0.118 0.000 2.482 54 G HA2 0.581 4.541 3.960 0.000 0.000 0.317 54 G HA3 0.581 4.541 3.960 0.000 0.000 0.317 54 G C -2.451 172.536 174.900 0.145 0.000 1.241 54 G CA -0.705 44.475 45.100 0.133 0.000 0.967 54 G HN 0.586 nan 8.290 nan 0.000 0.482 55 L N 1.440 122.756 121.223 0.154 0.000 2.470 55 L HA 0.652 4.992 4.340 0.000 0.000 0.268 55 L C 0.842 177.755 176.870 0.073 0.000 0.964 55 L CA 0.861 55.779 54.840 0.130 0.000 0.839 55 L CB 1.822 43.986 42.059 0.175 0.000 1.276 55 L HN 1.449 nan 8.230 nan 0.000 0.403 56 G N 2.903 111.731 108.800 0.048 0.000 2.175 56 G HA2 -0.027 3.933 3.960 0.000 0.000 0.265 56 G HA3 -0.027 3.933 3.960 0.000 0.000 0.265 56 G C 1.066 175.982 174.900 0.027 0.000 0.979 56 G CA 0.872 45.991 45.100 0.032 0.000 0.663 56 G HN 2.167 nan 8.290 nan 0.000 0.533 57 G N -1.588 107.229 108.800 0.029 0.000 2.201 57 G HA2 -0.140 3.820 3.960 0.000 0.000 0.212 57 G HA3 -0.140 3.820 3.960 0.000 0.000 0.212 57 G C -0.013 174.906 174.900 0.032 0.000 0.994 57 G CA 0.815 45.929 45.100 0.024 0.000 0.644 57 G HN 0.995 nan 8.290 nan 0.000 0.508 58 E N 0.587 120.813 120.200 0.043 0.000 2.235 58 E HA 0.595 4.945 4.350 0.000 0.000 0.265 58 E C 0.336 176.981 176.600 0.075 0.000 0.940 58 E CA -0.166 56.264 56.400 0.049 0.000 0.819 58 E CB 1.646 31.368 29.700 0.036 0.000 1.206 58 E HN 0.414 nan 8.360 nan 0.000 0.409 59 S N 0.139 115.889 115.700 0.084 0.000 2.592 59 S HA 0.081 4.551 4.470 0.000 0.000 0.271 59 S C 1.078 175.748 174.600 0.117 0.000 1.326 59 S CA -0.786 57.486 58.200 0.120 0.000 1.024 59 S CB 1.269 64.548 63.200 0.132 0.000 0.921 59 S HN 0.324 nan 8.310 nan 0.000 0.527 60 V N 1.993 121.989 119.914 0.137 0.000 2.720 60 V HA -0.150 3.970 4.120 0.000 0.000 0.256 60 V C 2.389 178.527 176.094 0.073 0.000 1.082 60 V CA 2.383 64.723 62.300 0.067 0.000 1.101 60 V CB -1.586 30.232 31.823 -0.008 0.000 0.693 60 V HN 1.082 nan 8.190 nan 0.000 0.479 61 H N 0.573 119.654 119.070 0.017 0.000 2.293 61 H HA -0.169 4.387 4.556 0.000 0.000 0.300 61 H C 2.366 177.698 175.328 0.007 0.000 1.082 61 H CA 2.566 58.620 56.048 0.009 0.000 1.308 61 H CB -0.474 29.298 29.762 0.016 0.000 1.375 61 H HN 0.607 nan 8.280 nan 0.000 0.495 62 H N -0.018 119.017 119.070 -0.059 0.000 2.457 62 H HA 0.101 4.657 4.556 0.000 0.000 0.294 62 H C 2.532 177.808 175.328 -0.086 0.000 1.064 62 H CA 1.143 57.123 56.048 -0.114 0.000 1.330 62 H CB -0.729 29.025 29.762 -0.013 0.000 1.395 62 H HN 0.418 nan 8.280 nan 0.000 0.541 63 L N -0.421 120.777 121.223 -0.041 0.000 2.156 63 L HA -0.052 4.289 4.340 0.000 0.000 0.208 63 L C 2.652 179.491 176.870 -0.051 0.000 1.095 63 L CA 1.008 55.830 54.840 -0.031 0.000 0.770 63 L CB -0.141 41.914 42.059 -0.006 0.000 0.914 63 L HN 0.366 nan 8.230 nan 0.000 0.439 64 R N -0.451 120.008 120.500 -0.069 0.000 2.297 64 R HA 0.010 4.350 4.340 0.000 0.000 0.197 64 R C 0.526 176.773 176.300 -0.089 0.000 0.943 64 R CA 0.121 56.180 56.100 -0.067 0.000 1.038 64 R CB 0.175 30.445 30.300 -0.050 0.000 0.957 64 R HN 0.499 nan 8.270 nan 0.000 0.484 65 Q N 0.000 119.720 119.800 -0.133 0.000 0.000 65 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 65 Q CA 0.000 55.724 55.803 -0.131 0.000 0.000 65 Q CB 0.000 28.610 28.738 -0.213 0.000 0.000 65 Q HN 0.000 nan 8.270 nan 0.000 0.000