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 3ofz_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MKAKELREKS VEELNTELLN LLREQFNLRM QAASGQLQQS HLLKQVRRDV DATA SEQUENCE ARVKTLLNEK AGA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 K N -0.820 119.583 120.400 0.005 0.000 3.056 2 K HA 0.475 4.795 4.320 0.000 0.000 0.231 2 K C 1.435 178.037 176.600 0.004 0.000 2.020 2 K CA 0.698 56.987 56.287 0.004 0.000 1.343 2 K CB -0.503 32.000 32.500 0.005 0.000 2.325 2 K HN 0.176 nan 8.250 nan 0.000 0.513 3 A N 1.984 124.806 122.820 0.004 0.000 2.076 3 A HA -0.197 4.123 4.320 0.000 0.000 0.220 3 A C 2.000 179.586 177.584 0.003 0.000 1.160 3 A CA 1.936 53.974 52.037 0.003 0.000 0.653 3 A CB -0.416 18.586 19.000 0.003 0.000 0.801 3 A HN 0.244 nan 8.150 nan 0.000 0.455 4 K N -0.163 120.239 120.400 0.003 0.000 1.973 4 K HA -0.173 4.147 4.320 0.000 0.000 0.210 4 K C 1.957 178.559 176.600 0.003 0.000 1.045 4 K CA 1.711 58.000 56.287 0.003 0.000 0.937 4 K CB -0.197 32.305 32.500 0.003 0.000 0.721 4 K HN 0.649 nan 8.250 nan 0.000 0.438 5 E N 0.713 120.915 120.200 0.003 0.000 2.028 5 E HA -0.148 4.202 4.350 0.000 0.000 0.191 5 E C 0.446 177.047 176.600 0.002 0.000 0.988 5 E CA -0.004 56.398 56.400 0.002 0.000 0.799 5 E CB -0.192 29.509 29.700 0.003 0.000 0.755 5 E HN 0.078 nan 8.360 nan 0.000 0.447 6 L N 1.935 123.159 121.223 0.002 0.000 2.737 6 L HA -0.139 4.201 4.340 0.000 0.000 0.279 6 L C 0.029 176.900 176.870 0.002 0.000 1.200 6 L CA 0.869 55.710 54.840 0.002 0.000 0.952 6 L CB -0.732 41.328 42.059 0.002 0.000 1.240 6 L HN 0.212 nan 8.230 nan 0.000 0.486 7 R N 3.224 123.725 120.500 0.001 0.000 2.823 7 R HA -0.180 4.160 4.340 0.000 0.000 0.294 7 R C -0.235 176.066 176.300 0.001 0.000 0.952 7 R CA 1.229 57.330 56.100 0.001 0.000 0.695 7 R CB -1.521 28.780 30.300 0.001 0.000 1.795 7 R HN 0.759 nan 8.270 nan 0.000 0.468 8 E N 1.754 121.955 120.200 0.001 0.000 2.904 8 E HA 0.227 4.577 4.350 0.000 0.000 0.162 8 E C -1.251 175.349 176.600 0.000 0.000 0.909 8 E CA 0.082 56.482 56.400 0.001 0.000 1.368 8 E CB 0.223 29.924 29.700 0.001 0.000 1.007 8 E HN 0.480 nan 8.360 nan 0.000 0.451 9 K N -0.796 119.604 120.400 0.000 0.000 6.900 9 K HA -0.133 4.187 4.320 0.000 0.000 0.714 9 K C 0.293 176.893 176.600 -0.000 0.000 2.527 9 K CA 0.869 57.156 56.287 -0.000 0.000 1.868 9 K CB -1.085 31.415 32.500 -0.000 0.000 2.325 9 K HN 0.106 nan 8.250 nan 0.000 0.231 10 S N 1.501 117.201 115.700 -0.000 0.000 2.453 10 S HA -0.075 4.395 4.470 0.000 0.000 0.231 10 S C 1.678 176.277 174.600 -0.001 0.000 1.005 10 S CA 0.713 58.913 58.200 -0.000 0.000 0.949 10 S CB 0.160 63.360 63.200 -0.000 0.000 0.774 10 S HN 0.401 nan 8.310 nan 0.000 0.510 11 V N 2.274 122.188 119.914 -0.001 0.000 2.283 11 V HA -0.115 4.005 4.120 0.000 0.000 0.243 11 V C 2.553 178.645 176.094 -0.002 0.000 1.039 11 V CA 1.400 63.699 62.300 -0.002 0.000 1.016 11 V CB -0.612 31.210 31.823 -0.002 0.000 0.650 11 V HN 0.408 nan 8.190 nan 0.000 0.449 12 E N 0.168 120.367 120.200 -0.001 0.000 2.048 12 E HA -0.338 4.012 4.350 0.000 0.000 0.202 12 E C 2.232 178.831 176.600 -0.001 0.000 1.021 12 E CA 2.056 58.456 56.400 -0.001 0.000 0.825 12 E CB -0.223 29.477 29.700 -0.001 0.000 0.756 12 E HN 0.680 nan 8.360 nan 0.000 0.454 13 E N 0.228 120.428 120.200 -0.001 0.000 2.106 13 E HA -0.146 4.204 4.350 0.000 0.000 0.192 13 E C 2.049 178.649 176.600 -0.000 0.000 0.984 13 E CA 0.177 56.577 56.400 -0.000 0.000 0.806 13 E CB 0.052 29.752 29.700 0.000 0.000 0.750 13 E HN 0.056 nan 8.360 nan 0.000 0.458 14 L N 1.493 122.715 121.223 -0.001 0.000 2.447 14 L HA -0.158 4.182 4.340 0.000 0.000 0.225 14 L C 1.236 178.104 176.870 -0.003 0.000 1.148 14 L CA 1.552 56.391 54.840 -0.002 0.000 0.808 14 L CB -1.076 40.982 42.059 -0.002 0.000 0.928 14 L HN 0.223 nan 8.230 nan 0.000 0.448 15 N N -1.601 117.097 118.700 -0.003 0.000 2.176 15 N HA -0.115 4.625 4.740 0.000 0.000 0.187 15 N C 1.505 177.014 175.510 -0.003 0.000 1.043 15 N CA 1.441 54.489 53.050 -0.004 0.000 0.851 15 N CB -0.073 38.412 38.487 -0.004 0.000 1.018 15 N HN 0.200 nan 8.380 nan 0.000 0.436 16 T N 1.360 115.914 114.554 -0.001 0.000 2.620 16 T HA -0.300 4.050 4.350 0.000 0.000 0.267 16 T C 1.638 176.338 174.700 0.001 0.000 1.044 16 T CA 1.956 64.056 62.100 0.000 0.000 1.161 16 T CB -0.651 68.218 68.868 0.001 0.000 0.862 16 T HN 0.383 nan 8.240 nan 0.000 0.438 17 E N 1.714 121.915 120.200 0.001 0.000 2.041 17 E HA -0.229 4.121 4.350 0.000 0.000 0.227 17 E C 2.036 178.637 176.600 0.002 0.000 1.039 17 E CA 1.525 57.927 56.400 0.002 0.000 0.904 17 E CB -1.053 28.647 29.700 0.001 0.000 0.808 17 E HN 0.271 nan 8.360 nan 0.000 0.510 18 L N -0.395 120.827 121.223 -0.002 0.000 2.034 18 L HA -0.208 4.132 4.340 0.000 0.000 0.217 18 L C 2.429 179.296 176.870 -0.005 0.000 1.077 18 L CA 1.955 56.792 54.840 -0.006 0.000 0.769 18 L CB -1.071 40.982 42.059 -0.011 0.000 0.890 18 L HN 0.391 nan 8.230 nan 0.000 0.435 19 L N -0.189 121.032 121.223 -0.003 0.000 2.079 19 L HA -0.217 4.123 4.340 0.000 0.000 0.210 19 L C 2.292 179.166 176.870 0.008 0.000 1.081 19 L CA 1.694 56.534 54.840 -0.001 0.000 0.752 19 L CB -1.504 40.555 42.059 -0.001 0.000 0.896 19 L HN 0.385 nan 8.230 nan 0.000 0.433 20 N N -0.761 117.944 118.700 0.009 0.000 2.013 20 N HA -0.195 4.545 4.740 0.000 0.000 0.195 20 N C 1.814 177.340 175.510 0.027 0.000 1.051 20 N CA 1.419 54.477 53.050 0.014 0.000 0.851 20 N CB -0.181 38.313 38.487 0.011 0.000 1.044 20 N HN 0.183 nan 8.380 nan 0.000 0.422 21 L N 0.399 121.638 121.223 0.027 0.000 1.941 21 L HA -0.232 4.108 4.340 0.000 0.000 0.224 21 L C 2.156 179.062 176.870 0.060 0.000 1.081 21 L CA 0.734 55.601 54.840 0.045 0.000 0.784 21 L CB -1.076 41.001 42.059 0.030 0.000 0.894 21 L HN 0.268 nan 8.230 nan 0.000 0.436 22 L N -0.097 121.137 121.223 0.019 0.000 2.120 22 L HA -0.288 4.052 4.340 0.000 0.000 0.248 22 L C 2.640 179.532 176.870 0.037 0.000 1.102 22 L CA 1.934 56.768 54.840 -0.010 0.000 0.842 22 L CB -0.882 41.161 42.059 -0.025 0.000 0.940 22 L HN 0.231 nan 8.230 nan 0.000 0.440 23 R N -0.034 120.485 120.500 0.032 0.000 1.046 23 R HA -0.098 4.242 4.340 0.000 0.000 0.072 23 R C 1.763 178.109 176.300 0.077 0.000 0.466 23 R CA 0.831 56.961 56.100 0.051 0.000 2.054 23 R CB -1.401 28.916 30.300 0.027 0.000 0.479 23 R HN 0.501 nan 8.270 nan 0.000 0.782 24 E N 1.149 121.376 120.200 0.044 0.000 2.351 24 E HA -0.367 3.983 4.350 0.000 0.000 0.249 24 E C 1.896 178.524 176.600 0.046 0.000 1.062 24 E CA 2.071 58.489 56.400 0.030 0.000 1.066 24 E CB -0.557 29.148 29.700 0.008 0.000 0.955 24 E HN 0.443 nan 8.360 nan 0.000 0.504 25 Q N -0.619 119.214 119.800 0.055 0.000 2.077 25 Q HA -0.198 4.142 4.340 0.000 0.000 0.206 25 Q C 2.183 178.230 176.000 0.080 0.000 0.989 25 Q CA 1.924 57.760 55.803 0.054 0.000 0.853 25 Q CB -0.194 28.577 28.738 0.056 0.000 0.907 25 Q HN 0.297 nan 8.270 nan 0.000 0.418 26 F N 0.639 120.582 119.950 -0.012 0.000 2.149 26 F HA -0.044 4.483 4.527 -0.000 0.000 0.294 26 F C 1.625 177.419 175.800 -0.010 0.000 1.095 26 F CA 1.628 59.622 58.000 -0.010 0.000 1.276 26 F CB -0.316 38.679 39.000 -0.008 0.000 1.023 26 F HN 0.108 nan 8.300 nan 0.000 0.480 27 N N 0.808 119.662 118.700 0.256 0.000 2.025 27 N HA -0.224 4.516 4.740 0.000 0.000 0.194 27 N C 2.064 177.551 175.510 -0.038 0.000 1.044 27 N CA 1.504 54.619 53.050 0.108 0.000 0.851 27 N CB -0.451 38.118 38.487 0.138 0.000 1.036 27 N HN 0.290 nan 8.380 nan 0.000 0.422 28 L N 1.370 122.583 121.223 -0.017 0.000 1.978 28 L HA -0.275 4.065 4.340 0.000 0.000 0.218 28 L C 2.839 179.658 176.870 -0.085 0.000 1.075 28 L CA 1.425 56.237 54.840 -0.045 0.000 0.767 28 L CB -0.352 41.685 42.059 -0.036 0.000 0.890 28 L HN 0.272 nan 8.230 nan 0.000 0.434 29 R N -0.647 119.783 120.500 -0.117 0.000 2.080 29 R HA -0.222 4.118 4.340 0.000 0.000 0.236 29 R C 2.311 178.489 176.300 -0.202 0.000 1.137 29 R CA 1.782 57.790 56.100 -0.153 0.000 0.943 29 R CB -0.223 29.969 30.300 -0.179 0.000 0.846 29 R HN 0.280 nan 8.270 nan 0.000 0.431 30 M N 0.826 120.228 119.600 -0.330 0.000 2.106 30 M HA -0.249 4.231 4.480 0.000 0.000 0.259 30 M C 2.292 178.497 176.300 -0.159 0.000 1.068 30 M CA 1.766 56.874 55.300 -0.320 0.000 1.100 30 M CB -1.047 31.287 32.600 -0.443 0.000 1.351 30 M HN 0.328 nan 8.290 nan 0.000 0.404 31 Q N -0.316 119.416 119.800 -0.114 0.000 1.990 31 Q HA -0.132 4.208 4.340 0.000 0.000 0.200 31 Q C 2.055 178.020 176.000 -0.058 0.000 0.980 31 Q CA 2.042 57.806 55.803 -0.064 0.000 0.832 31 Q CB -0.162 28.551 28.738 -0.042 0.000 0.897 31 Q HN 0.432 nan 8.270 nan 0.000 0.427 32 A N 1.180 123.963 122.820 -0.062 0.000 1.884 32 A HA -0.257 4.063 4.320 0.000 0.000 0.219 32 A C 2.378 179.932 177.584 -0.049 0.000 1.197 32 A CA 2.390 54.398 52.037 -0.049 0.000 0.637 32 A CB -1.401 17.569 19.000 -0.051 0.000 0.827 32 A HN 0.647 nan 8.150 nan 0.000 0.450 33 A N 0.054 122.834 122.820 -0.068 0.000 1.908 33 A HA -0.060 4.260 4.320 0.000 0.000 0.218 33 A C 2.138 179.692 177.584 -0.049 0.000 1.181 33 A CA 2.059 54.059 52.037 -0.062 0.000 0.627 33 A CB -0.989 17.960 19.000 -0.085 0.000 0.818 33 A HN 1.214 nan 8.150 nan 0.000 0.445 34 S N -1.259 114.409 115.700 -0.053 0.000 2.871 34 S HA 0.406 4.876 4.470 0.000 0.000 0.254 34 S C 1.327 175.911 174.600 -0.026 0.000 1.088 34 S CA 0.814 58.991 58.200 -0.038 0.000 1.166 34 S CB -0.831 62.345 63.200 -0.039 0.000 0.826 34 S HN 1.888 nan 8.310 nan 0.000 0.471 35 G N 0.773 109.558 108.800 -0.024 0.000 2.396 35 G HA2 -0.358 3.602 3.960 0.000 0.000 0.242 35 G HA3 -0.358 3.602 3.960 0.000 0.000 0.242 35 G C 0.318 175.210 174.900 -0.013 0.000 1.069 35 G CA 0.513 45.603 45.100 -0.016 0.000 0.633 35 G HN 0.642 nan 8.290 nan 0.000 0.517 36 Q N -0.195 119.596 119.800 -0.015 0.000 2.319 36 Q HA 0.710 5.050 4.340 0.000 0.000 0.173 36 Q C 1.023 177.017 176.000 -0.011 0.000 1.112 36 Q CA -0.018 55.778 55.803 -0.011 0.000 1.144 36 Q CB 0.505 29.237 28.738 -0.011 0.000 1.765 36 Q HN 1.006 nan 8.270 nan 0.000 0.594 37 L N 0.840 122.058 121.223 -0.009 0.000 2.626 37 L HA -0.245 4.096 4.340 0.000 0.000 0.619 37 L C -0.424 176.449 176.870 0.006 0.000 1.001 37 L CA -0.190 54.645 54.840 -0.008 0.000 1.326 37 L CB 0.011 42.058 42.059 -0.020 0.000 1.890 37 L HN 0.813 nan 8.230 nan 0.000 0.909 38 Q N 2.023 121.833 119.800 0.017 0.000 2.204 38 Q HA 0.020 4.360 4.340 0.000 0.000 0.198 38 Q C 0.696 176.735 176.000 0.065 0.000 0.946 38 Q CA 1.859 57.681 55.803 0.032 0.000 0.859 38 Q CB 0.124 28.880 28.738 0.031 0.000 0.946 38 Q HN 0.773 nan 8.270 nan 0.000 0.474 39 Q N 0.634 120.485 119.800 0.085 0.000 2.810 39 Q HA 0.284 4.624 4.340 0.000 0.000 0.236 39 Q C 0.323 176.383 176.000 0.101 0.000 1.278 39 Q CA 0.173 56.102 55.803 0.209 0.000 1.065 39 Q CB 0.685 29.604 28.738 0.303 0.000 1.364 39 Q HN 0.178 nan 8.270 nan 0.000 0.570 40 S N 1.346 117.110 115.700 0.107 0.000 2.402 40 S HA -0.328 4.142 4.470 0.000 0.000 0.233 40 S C 1.658 176.272 174.600 0.024 0.000 1.030 40 S CA 1.749 59.973 58.200 0.040 0.000 1.003 40 S CB -0.920 62.310 63.200 0.049 0.000 0.813 40 S HN 0.927 nan 8.310 nan 0.000 0.477 41 H N 0.542 119.610 119.070 -0.004 0.000 2.518 41 H HA 0.036 4.592 4.556 0.000 0.000 0.294 41 H C 1.748 177.075 175.328 -0.002 0.000 1.083 41 H CA 0.980 57.026 56.048 -0.003 0.000 1.264 41 H CB -0.419 29.342 29.762 -0.002 0.000 1.370 41 H HN 0.237 nan 8.280 nan 0.000 0.560 42 L N 0.896 121.783 121.223 -0.560 0.000 2.012 42 L HA -0.158 4.182 4.340 0.000 0.000 0.210 42 L C 2.476 179.247 176.870 -0.165 0.000 1.073 42 L CA 1.473 56.073 54.840 -0.400 0.000 0.748 42 L CB -1.018 40.853 42.059 -0.314 0.000 0.891 42 L HN 0.436 nan 8.230 nan 0.000 0.431 43 L N -0.988 120.172 121.223 -0.105 0.000 2.079 43 L HA -0.275 4.065 4.340 0.000 0.000 0.210 43 L C 2.509 179.358 176.870 -0.035 0.000 1.081 43 L CA 1.293 56.099 54.840 -0.056 0.000 0.752 43 L CB -0.639 41.397 42.059 -0.039 0.000 0.896 43 L HN 0.240 nan 8.230 nan 0.000 0.433 44 K N 0.917 121.303 120.400 -0.023 0.000 1.969 44 K HA -0.180 4.140 4.320 0.000 0.000 0.223 44 K C 1.013 177.610 176.600 -0.005 0.000 1.048 44 K CA 1.250 57.536 56.287 -0.002 0.000 0.983 44 K CB -0.498 32.016 32.500 0.023 0.000 0.738 44 K HN 0.371 nan 8.250 nan 0.000 0.446 45 Q N -0.169 119.628 119.800 -0.005 0.000 2.624 45 Q HA 0.056 4.396 4.340 0.000 0.000 0.256 45 Q C 0.818 176.806 176.000 -0.019 0.000 1.119 45 Q CA 0.486 56.285 55.803 -0.007 0.000 0.995 45 Q CB 0.553 29.288 28.738 -0.005 0.000 1.318 45 Q HN 0.183 nan 8.270 nan 0.000 0.534 46 V N -1.621 118.286 119.914 -0.012 0.000 0.626 46 V HA -0.467 3.653 4.120 0.000 0.000 0.092 46 V C 2.073 178.166 176.094 -0.002 0.000 1.542 46 V CA 1.973 64.267 62.300 -0.009 0.000 3.297 46 V CB -1.625 30.187 31.823 -0.017 0.000 0.565 46 V HN 1.017 nan 8.190 nan 0.000 0.574 47 R N -0.023 120.475 120.500 -0.004 0.000 2.165 47 R HA -0.253 4.087 4.340 0.000 0.000 0.254 47 R C 2.308 178.610 176.300 0.003 0.000 1.153 47 R CA 2.626 58.726 56.100 0.001 0.000 0.971 47 R CB -0.246 30.054 30.300 -0.001 0.000 0.878 47 R HN 0.673 nan 8.270 nan 0.000 0.449 48 R N -0.308 120.193 120.500 0.002 0.000 2.080 48 R HA -0.030 4.310 4.340 0.000 0.000 0.222 48 R C 1.791 178.093 176.300 0.005 0.000 1.107 48 R CA 0.956 57.059 56.100 0.005 0.000 0.980 48 R CB -0.415 29.889 30.300 0.006 0.000 0.879 48 R HN 0.255 nan 8.270 nan 0.000 0.439 49 D N 0.993 121.395 120.400 0.003 0.000 2.106 49 D HA -0.138 4.502 4.640 0.000 0.000 0.191 49 D C 2.089 178.392 176.300 0.004 0.000 0.997 49 D CA 1.066 55.069 54.000 0.004 0.000 0.834 49 D CB -0.482 40.320 40.800 0.002 0.000 0.956 49 D HN -0.099 nan 8.370 nan 0.000 0.448 50 V N 1.635 121.552 119.914 0.005 0.000 2.250 50 V HA -0.359 3.761 4.120 0.000 0.000 0.253 50 V C 2.558 178.655 176.094 0.006 0.000 1.065 50 V CA 2.320 64.624 62.300 0.006 0.000 1.039 50 V CB -1.064 30.764 31.823 0.008 0.000 0.647 50 V HN 0.266 nan 8.190 nan 0.000 0.446 51 A N -0.143 122.680 122.820 0.005 0.000 1.884 51 A HA -0.314 4.006 4.320 0.000 0.000 0.219 51 A C 2.310 179.897 177.584 0.005 0.000 1.197 51 A CA 2.501 54.541 52.037 0.005 0.000 0.637 51 A CB -0.601 18.402 19.000 0.005 0.000 0.827 51 A HN 0.593 nan 8.150 nan 0.000 0.450 52 R N -0.863 119.640 120.500 0.005 0.000 2.082 52 R HA -0.102 4.238 4.340 0.000 0.000 0.234 52 R C 1.997 178.299 176.300 0.004 0.000 1.136 52 R CA 1.530 57.633 56.100 0.004 0.000 0.935 52 R CB -0.937 29.366 30.300 0.004 0.000 0.842 52 R HN 0.353 nan 8.270 nan 0.000 0.430 53 V N 1.798 121.715 119.914 0.004 0.000 2.439 53 V HA -0.306 3.814 4.120 0.000 0.000 0.253 53 V C 1.922 178.018 176.094 0.003 0.000 1.074 53 V CA 1.947 64.249 62.300 0.003 0.000 1.076 53 V CB -0.433 31.392 31.823 0.003 0.000 0.664 53 V HN 0.384 nan 8.190 nan 0.000 0.461 54 K N -1.400 119.002 120.400 0.004 0.000 2.352 54 K HA 0.058 4.378 4.320 0.000 0.000 0.194 54 K C 2.083 178.685 176.600 0.003 0.000 1.038 54 K CA 0.737 57.026 56.287 0.003 0.000 1.023 54 K CB 0.064 32.567 32.500 0.004 0.000 0.840 54 K HN 0.418 nan 8.250 nan 0.000 0.519 55 T N 1.729 116.285 114.554 0.003 0.000 2.668 55 T HA -0.019 4.331 4.350 0.000 0.000 0.258 55 T C 0.546 175.248 174.700 0.003 0.000 1.051 55 T CA 0.449 62.551 62.100 0.003 0.000 1.155 55 T CB -0.071 68.799 68.868 0.003 0.000 0.864 55 T HN -0.081 nan 8.240 nan 0.000 0.413 56 L N 2.706 123.930 121.223 0.003 0.000 2.573 56 L HA 0.063 4.403 4.340 0.000 0.000 0.290 56 L C 0.974 177.845 176.870 0.002 0.000 1.247 56 L CA 0.552 55.393 54.840 0.002 0.000 0.876 56 L CB -0.008 42.052 42.059 0.002 0.000 1.123 56 L HN 0.402 nan 8.230 nan 0.000 0.505 57 L N 2.346 123.570 121.223 0.002 0.000 2.462 57 L HA -0.257 4.083 4.340 0.000 0.000 0.463 57 L C 0.848 177.719 176.870 0.001 0.000 0.716 57 L CA 1.760 56.601 54.840 0.001 0.000 2.997 57 L CB -1.208 40.852 42.059 0.001 0.000 0.811 57 L HN 0.788 nan 8.230 nan 0.000 0.710 58 N N 0.035 118.736 118.700 0.002 0.000 2.205 58 N HA 0.165 4.905 4.740 0.000 0.000 0.201 58 N C 1.249 176.760 175.510 0.001 0.000 1.128 58 N CA 0.901 53.952 53.050 0.001 0.000 0.867 58 N CB 0.315 38.803 38.487 0.002 0.000 0.996 58 N HN 0.836 nan 8.380 nan 0.000 0.503 59 E N -1.310 118.891 120.200 0.001 0.000 2.421 59 E HA 0.150 4.500 4.350 0.000 0.000 0.209 59 E C 1.657 178.258 176.600 0.001 0.000 0.871 59 E CA 0.275 56.676 56.400 0.001 0.000 1.064 59 E CB -0.071 29.630 29.700 0.002 0.000 1.075 59 E HN 0.065 nan 8.360 nan 0.000 0.513 60 K N 0.987 121.388 120.400 0.001 0.000 2.007 60 K HA 0.181 4.501 4.320 0.000 0.000 0.206 60 K C 0.827 177.427 176.600 0.001 0.000 1.047 60 K CA 1.056 57.344 56.287 0.001 0.000 0.937 60 K CB -0.134 32.366 32.500 0.001 0.000 0.718 60 K HN 0.215 nan 8.250 nan 0.000 0.438 61 A N -0.706 122.114 122.820 0.001 0.000 2.259 61 A HA 0.477 4.797 4.320 0.000 0.000 0.278 61 A C 1.028 178.612 177.584 0.001 0.000 1.107 61 A CA 0.039 52.076 52.037 0.000 0.000 0.828 61 A CB -0.203 18.797 19.000 0.000 0.000 1.111 61 A HN 0.624 nan 8.150 nan 0.000 0.498 62 G N -1.863 106.937 108.800 0.000 0.000 2.205 62 G HA2 0.134 4.094 3.960 0.000 0.000 0.269 62 G HA3 0.134 4.094 3.960 0.000 0.000 0.269 62 G C 0.513 175.413 174.900 0.001 0.000 0.977 62 G CA 1.442 46.543 45.100 0.001 0.000 0.652 62 G HN 2.298 nan 8.290 nan 0.000 0.539 63 A N 0.000 122.820 122.820 0.001 0.000 2.254 63 A HA 0.000 4.320 4.320 0.000 0.000 0.244 63 A CA 0.000 52.037 52.037 0.001 0.000 0.836 63 A CB 0.000 19.000 19.000 0.001 0.000 0.831 63 A HN 0.000 nan 8.150 nan 0.000 0.486