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 2wdh_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYRG 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.560 174.600 -0.066 0.000 1.055 4 S CA 0.000 58.173 58.200 -0.044 0.000 1.107 4 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 5 L N 2.627 123.815 121.223 -0.059 0.000 2.932 5 L HA -0.135 4.205 4.340 -0.000 0.000 0.604 5 L C 0.474 177.358 176.870 0.023 0.000 1.002 5 L CA 1.052 55.863 54.840 -0.049 0.000 1.316 5 L CB -0.134 41.825 42.059 -0.165 0.000 1.668 5 L HN 0.575 nan 8.230 nan 0.000 0.803 6 K N 2.823 123.241 120.400 0.031 0.000 2.425 6 K HA 0.147 4.467 4.320 -0.000 0.000 0.201 6 K C 0.521 177.150 176.600 0.048 0.000 1.128 6 K CA 0.208 56.522 56.287 0.046 0.000 1.000 6 K CB 0.298 32.815 32.500 0.027 0.000 0.961 6 K HN 0.386 nan 8.250 nan 0.000 0.555 7 K N 1.891 122.316 120.400 0.041 0.000 2.229 7 K HA 0.477 4.797 4.320 -0.000 0.000 0.247 7 K C -0.671 175.964 176.600 0.059 0.000 1.117 7 K CA 0.435 56.745 56.287 0.039 0.000 1.036 7 K CB 0.357 32.872 32.500 0.025 0.000 1.654 7 K HN 0.537 nan 8.250 nan 0.000 0.405 8 G N -0.399 108.446 108.800 0.075 0.000 2.627 8 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.680 8 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.680 8 G C -0.654 174.348 174.900 0.170 0.000 1.341 8 G CA -0.908 44.253 45.100 0.101 0.000 0.835 8 G HN 0.079 nan 8.290 nan 0.000 0.643 9 V N 3.640 123.618 119.914 0.107 0.000 3.063 9 V HA 0.232 4.352 4.120 -0.000 0.000 0.379 9 V C 1.596 177.603 176.094 -0.146 0.000 1.310 9 V CA 0.565 62.883 62.300 0.031 0.000 1.333 9 V CB -1.444 30.336 31.823 -0.072 0.000 1.331 9 V HN 1.683 nan 8.190 nan 0.000 0.527 10 F N -0.403 119.546 119.950 -0.001 0.000 2.467 10 F HA -0.221 4.306 4.527 -0.000 0.000 0.168 10 F C 0.229 176.026 175.800 -0.005 0.000 1.136 10 F CA 0.487 58.489 58.000 0.004 0.000 0.695 10 F CB -1.688 37.321 39.000 0.014 0.000 0.508 10 F HN 0.172 nan 8.300 nan 0.000 0.774 11 V N 2.085 121.845 119.914 -0.256 0.000 2.432 11 V HA 0.211 4.331 4.120 -0.000 0.000 0.271 11 V C 0.384 176.377 176.094 -0.168 0.000 1.046 11 V CA -0.673 61.462 62.300 -0.276 0.000 0.945 11 V CB 0.456 32.114 31.823 -0.275 0.000 0.992 11 V HN 0.295 nan 8.190 nan 0.000 0.471 12 D N 4.989 125.274 120.400 -0.192 0.000 2.525 12 D HA 0.024 4.664 4.640 -0.000 0.000 0.235 12 D C 0.741 176.803 176.300 -0.397 0.000 1.137 12 D CA 0.506 54.308 54.000 -0.331 0.000 0.868 12 D CB 1.237 41.700 40.800 -0.562 0.000 1.180 12 D HN 0.735 nan 8.370 nan 0.000 0.465 13 D N 0.449 120.678 120.400 -0.285 0.000 2.137 13 D HA -0.151 4.489 4.640 -0.000 0.000 0.202 13 D C 1.661 177.893 176.300 -0.113 0.000 0.970 13 D CA 0.792 54.717 54.000 -0.126 0.000 0.837 13 D CB -0.224 40.586 40.800 0.018 0.000 0.981 13 D HN 0.541 nan 8.370 nan 0.000 0.475 14 H N 0.643 119.710 119.070 -0.006 0.000 2.538 14 H HA -0.099 4.457 4.556 -0.000 0.000 0.294 14 H C 1.463 176.786 175.328 -0.010 0.000 1.083 14 H CA 0.667 56.713 56.048 -0.002 0.000 1.233 14 H CB -0.260 29.510 29.762 0.013 0.000 1.360 14 H HN 0.206 nan 8.280 nan 0.000 0.571 15 L N -0.144 120.991 121.223 -0.146 0.000 2.265 15 L HA -0.005 4.335 4.340 -0.000 0.000 0.195 15 L C 2.485 179.277 176.870 -0.129 0.000 1.083 15 L CA 0.234 55.000 54.840 -0.123 0.000 0.798 15 L CB -1.049 40.906 42.059 -0.173 0.000 0.989 15 L HN 0.172 nan 8.230 nan 0.000 0.472 16 L N 0.755 121.889 121.223 -0.149 0.000 2.064 16 L HA -0.259 4.081 4.340 -0.000 0.000 0.216 16 L C 2.565 179.377 176.870 -0.098 0.000 1.077 16 L CA 1.624 56.386 54.840 -0.130 0.000 0.766 16 L CB -1.064 40.926 42.059 -0.115 0.000 0.890 16 L HN 0.391 nan 8.230 nan 0.000 0.435 17 E N -0.109 120.052 120.200 -0.065 0.000 2.026 17 E HA -0.355 3.995 4.350 -0.000 0.000 0.206 17 E C 2.255 178.824 176.600 -0.051 0.000 1.028 17 E CA 2.037 58.413 56.400 -0.039 0.000 0.845 17 E CB -0.050 29.645 29.700 -0.007 0.000 0.772 17 E HN 0.286 nan 8.360 nan 0.000 0.462 18 K N 0.207 120.574 120.400 -0.055 0.000 2.063 18 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 18 K C 2.007 178.537 176.600 -0.117 0.000 1.048 18 K CA 1.498 57.746 56.287 -0.064 0.000 0.928 18 K CB -0.523 31.943 32.500 -0.056 0.000 0.713 18 K HN 0.120 nan 8.250 nan 0.000 0.442 19 V N 1.282 121.088 119.914 -0.179 0.000 2.317 19 V HA -0.308 3.812 4.120 -0.000 0.000 0.251 19 V C 2.218 178.184 176.094 -0.212 0.000 1.065 19 V CA 2.198 64.313 62.300 -0.308 0.000 1.049 19 V CB -0.523 31.131 31.823 -0.283 0.000 0.651 19 V HN 0.327 nan 8.190 nan 0.000 0.450 20 L N -0.854 120.301 121.223 -0.114 0.000 2.209 20 L HA -0.040 4.300 4.340 -0.000 0.000 0.207 20 L C 2.486 179.339 176.870 -0.028 0.000 1.094 20 L CA 1.055 55.861 54.840 -0.056 0.000 0.790 20 L CB -0.722 41.309 42.059 -0.046 0.000 0.932 20 L HN 0.352 nan 8.230 nan 0.000 0.447 21 E N 0.586 120.767 120.200 -0.032 0.000 2.077 21 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 21 E C 2.303 178.905 176.600 0.004 0.000 0.989 21 E CA 0.902 57.294 56.400 -0.013 0.000 0.800 21 E CB -0.017 29.674 29.700 -0.014 0.000 0.746 21 E HN 0.353 nan 8.360 nan 0.000 0.452 22 L N 1.377 122.604 121.223 0.007 0.000 2.083 22 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 22 L C 2.325 179.251 176.870 0.093 0.000 1.083 22 L CA 1.500 56.381 54.840 0.068 0.000 0.752 22 L CB -1.178 40.961 42.059 0.133 0.000 0.899 22 L HN 0.216 nan 8.230 nan 0.000 0.433 23 N N 0.963 119.710 118.700 0.079 0.000 2.094 23 N HA -0.150 4.590 4.740 -0.000 0.000 0.191 23 N C 0.890 176.421 175.510 0.035 0.000 1.023 23 N CA 1.090 54.184 53.050 0.073 0.000 0.857 23 N CB -0.039 38.474 38.487 0.043 0.000 1.013 23 N HN 0.260 nan 8.380 nan 0.000 0.426 24 A N 0.308 123.141 122.820 0.022 0.000 2.545 24 A HA 0.277 4.597 4.320 -0.000 0.000 0.297 24 A C 0.177 177.769 177.584 0.014 0.000 1.340 24 A CA -0.131 51.913 52.037 0.012 0.000 1.016 24 A CB -0.286 18.717 19.000 0.006 0.000 1.122 24 A HN 0.358 nan 8.150 nan 0.000 0.537 25 K N 0.711 121.118 120.400 0.011 0.000 3.510 25 K HA -0.142 4.178 4.320 -0.000 0.000 0.280 25 K C 0.554 177.159 176.600 0.008 0.000 1.307 25 K CA 1.014 57.305 56.287 0.008 0.000 0.955 25 K CB -2.341 30.163 32.500 0.008 0.000 1.363 25 K HN 2.399 nan 8.250 nan 0.000 0.492 26 G N 1.718 110.527 108.800 0.014 0.000 2.292 26 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.221 26 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.221 26 G C -0.029 174.875 174.900 0.007 0.000 0.657 26 G CA 1.070 46.174 45.100 0.006 0.000 1.036 26 G HN 0.272 nan 8.290 nan 0.000 0.309 27 E N 0.972 121.191 120.200 0.033 0.000 2.672 27 E HA 0.627 4.977 4.350 -0.000 0.000 0.235 27 E C 1.408 178.027 176.600 0.031 0.000 0.906 27 E CA -0.875 55.543 56.400 0.029 0.000 0.973 27 E CB 0.346 30.067 29.700 0.035 0.000 1.478 27 E HN 0.270 nan 8.360 nan 0.000 0.430 28 K N 0.347 120.767 120.400 0.033 0.000 2.803 28 K HA -0.067 4.253 4.320 -0.000 0.000 0.314 28 K C 0.942 177.579 176.600 0.062 0.000 1.094 28 K CA 0.862 57.169 56.287 0.033 0.000 0.954 28 K CB -0.041 32.476 32.500 0.028 0.000 0.951 28 K HN 0.428 nan 8.250 nan 0.000 0.471 29 R N -1.087 119.445 120.500 0.054 0.000 2.495 29 R HA 0.205 4.545 4.340 -0.000 0.000 0.299 29 R C 0.451 176.766 176.300 0.025 0.000 0.902 29 R CA -0.117 56.022 56.100 0.066 0.000 1.103 29 R CB -1.176 29.150 30.300 0.043 0.000 1.750 29 R HN 0.318 nan 8.270 nan 0.000 0.480 30 L N 2.824 124.057 121.223 0.018 0.000 2.827 30 L HA 0.207 4.547 4.340 -0.000 0.000 0.293 30 L C -0.516 176.344 176.870 -0.017 0.000 1.156 30 L CA 0.546 55.387 54.840 0.003 0.000 1.145 30 L CB -0.054 42.012 42.059 0.011 0.000 1.474 30 L HN 0.392 nan 8.230 nan 0.000 0.442 31 I N 4.605 125.148 120.570 -0.045 0.000 2.521 31 I HA 0.245 4.415 4.170 -0.000 0.000 0.277 31 I C -0.283 175.747 176.117 -0.145 0.000 1.054 31 I CA -0.748 60.507 61.300 -0.075 0.000 1.117 31 I CB 0.598 38.549 38.000 -0.081 0.000 1.217 31 I HN 0.447 nan 8.210 nan 0.000 0.469 32 K N 3.768 124.054 120.400 -0.190 0.000 2.132 32 K HA 0.556 4.876 4.320 -0.000 0.000 0.240 32 K C -0.058 176.301 176.600 -0.402 0.000 1.036 32 K CA 0.072 56.081 56.287 -0.463 0.000 0.888 32 K CB 0.965 33.164 32.500 -0.501 0.000 1.071 32 K HN 0.605 nan 8.250 nan 0.000 0.502 33 T N -1.584 112.515 114.554 -0.758 0.000 2.717 33 T HA 0.280 4.630 4.350 -0.000 0.000 0.315 33 T C -1.652 172.798 174.700 -0.418 0.000 1.746 33 T CA -0.771 61.165 62.100 -0.273 0.000 1.001 33 T CB 0.416 69.219 68.868 -0.109 0.000 1.673 33 T HN 0.693 nan 8.240 nan 0.000 0.498 34 W N 1.982 123.324 121.300 0.070 0.000 1.686 34 W HA 0.258 4.918 4.660 -0.000 0.000 0.263 34 W C 0.875 177.475 176.519 0.136 0.000 0.860 34 W CA -0.124 57.296 57.345 0.124 0.000 1.635 34 W CB 0.399 29.890 29.460 0.052 0.000 0.998 34 W HN 0.807 nan 8.180 nan 0.000 0.464 35 S N -0.013 115.844 115.700 0.262 0.000 2.489 35 S HA 0.109 4.579 4.470 -0.000 0.000 0.237 35 S C 1.227 175.905 174.600 0.129 0.000 1.220 35 S CA -0.626 57.686 58.200 0.187 0.000 1.231 35 S CB -0.292 62.962 63.200 0.090 0.000 0.900 35 S HN 0.370 nan 8.310 nan 0.000 0.492 36 R N 1.142 121.736 120.500 0.157 0.000 2.357 36 R HA -0.025 4.315 4.340 -0.000 0.000 0.202 36 R C 1.135 177.529 176.300 0.156 0.000 1.047 36 R CA 0.687 56.870 56.100 0.138 0.000 1.034 36 R CB -0.571 29.817 30.300 0.147 0.000 0.875 36 R HN 0.505 nan 8.270 nan 0.000 0.473 37 R N 0.659 121.264 120.500 0.174 0.000 2.334 37 R HA 0.141 4.481 4.340 -0.000 0.000 0.220 37 R C 0.273 176.741 176.300 0.280 0.000 0.917 37 R CA 0.246 56.481 56.100 0.224 0.000 1.073 37 R CB 0.212 30.637 30.300 0.209 0.000 1.056 37 R HN 0.242 nan 8.270 nan 0.000 0.506 38 S N -1.126 114.641 115.700 0.111 0.000 2.747 38 S HA 0.571 5.041 4.470 -0.000 0.000 0.300 38 S C -0.015 174.434 174.600 -0.252 0.000 1.121 38 S CA -0.788 57.341 58.200 -0.118 0.000 0.995 38 S CB 1.679 64.796 63.200 -0.139 0.000 1.113 38 S HN 0.046 nan 8.310 nan 0.000 0.547 39 T N 0.897 115.139 114.554 -0.521 0.000 2.912 39 T HA 0.500 4.850 4.350 -0.000 0.000 0.280 39 T C 0.049 174.615 174.700 -0.224 0.000 0.989 39 T CA -0.598 61.272 62.100 -0.383 0.000 0.995 39 T CB 0.403 68.948 68.868 -0.539 0.000 1.077 39 T HN 0.545 nan 8.240 nan 0.000 0.531 40 I N 1.861 122.341 120.570 -0.149 0.000 2.395 40 I HA 0.220 4.390 4.170 -0.000 0.000 0.289 40 I C -0.203 175.837 176.117 -0.129 0.000 1.023 40 I CA -0.603 60.618 61.300 -0.132 0.000 1.350 40 I CB 1.120 39.055 38.000 -0.109 0.000 1.409 40 I HN 0.245 nan 8.210 nan 0.000 0.507 41 V N 8.288 128.127 119.914 -0.124 0.000 2.498 41 V HA 0.205 4.325 4.120 -0.000 0.000 0.279 41 V C -2.121 173.930 176.094 -0.073 0.000 1.048 41 V CA -1.825 60.413 62.300 -0.103 0.000 0.967 41 V CB 0.729 32.488 31.823 -0.108 0.000 0.988 41 V HN 0.602 nan 8.190 nan 0.000 0.473 42 P HA -0.010 nan 4.420 nan 0.000 0.262 42 P C 0.774 178.056 177.300 -0.029 0.000 1.182 42 P CA 0.631 63.706 63.100 -0.042 0.000 0.761 42 P CB 0.265 31.943 31.700 -0.037 0.000 0.795 43 E N 1.903 122.087 120.200 -0.027 0.000 3.799 43 E HA -0.254 4.096 4.350 -0.000 0.000 0.320 43 E C 0.084 176.684 176.600 -0.001 0.000 0.760 43 E CA 0.776 57.164 56.400 -0.021 0.000 1.153 43 E CB -0.853 28.840 29.700 -0.013 0.000 1.589 43 E HN 0.317 nan 8.360 nan 0.000 0.448 44 M N 0.996 120.607 119.600 0.018 0.000 2.941 44 M HA 0.049 4.529 4.480 -0.000 0.000 0.199 44 M C 0.651 176.976 176.300 0.041 0.000 1.245 44 M CA 0.331 55.713 55.300 0.137 0.000 1.137 44 M CB -0.804 31.798 32.600 0.003 0.000 1.712 44 M HN 0.195 nan 8.290 nan 0.000 0.433 45 V N -2.476 117.386 119.914 -0.087 0.000 3.264 45 V HA 0.802 4.922 4.120 -0.000 0.000 0.304 45 V C 1.407 177.276 176.094 -0.375 0.000 1.086 45 V CA -0.007 62.157 62.300 -0.226 0.000 1.090 45 V CB 0.617 32.357 31.823 -0.138 0.000 1.112 45 V HN 0.700 nan 8.190 nan 0.000 0.472 46 G N 0.910 109.374 108.800 -0.561 0.000 2.382 46 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.259 46 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.259 46 G C 0.416 175.055 174.900 -0.435 0.000 1.009 46 G CA 0.813 45.628 45.100 -0.474 0.000 0.625 46 G HN 1.224 nan 8.290 nan 0.000 0.541 47 H N 2.556 121.434 119.070 -0.319 0.000 3.198 47 H HA 0.307 4.863 4.556 -0.000 0.000 0.255 47 H C 0.935 176.109 175.328 -0.256 0.000 1.729 47 H CA 0.875 56.788 56.048 -0.225 0.000 1.495 47 H CB -0.793 28.861 29.762 -0.180 0.000 1.807 47 H HN 0.483 nan 8.280 nan 0.000 0.554 48 T N 1.254 115.736 114.554 -0.120 0.000 2.761 48 T HA 0.227 4.577 4.350 -0.000 0.000 0.287 48 T C 0.801 175.469 174.700 -0.053 0.000 0.931 48 T CA -0.611 61.435 62.100 -0.090 0.000 1.164 48 T CB -0.193 68.689 68.868 0.024 0.000 0.876 48 T HN 0.118 nan 8.240 nan 0.000 0.534 49 I N 1.994 122.514 120.570 -0.082 0.000 2.797 49 I HA 0.563 4.733 4.170 -0.000 0.000 0.310 49 I C 0.653 176.721 176.117 -0.081 0.000 0.990 49 I CA -1.142 60.102 61.300 -0.093 0.000 1.228 49 I CB 0.920 38.851 38.000 -0.115 0.000 1.406 49 I HN 0.746 nan 8.210 nan 0.000 0.534 50 A N 4.192 126.934 122.820 -0.130 0.000 2.654 50 A HA 0.654 4.974 4.320 -0.000 0.000 0.345 50 A C -0.264 177.212 177.584 -0.181 0.000 1.368 50 A CA -0.576 51.381 52.037 -0.134 0.000 0.895 50 A CB -0.394 18.490 19.000 -0.193 0.000 1.143 50 A HN 0.454 nan 8.150 nan 0.000 0.490 51 V N 0.874 120.758 119.914 -0.049 0.000 3.185 51 V HA 0.073 4.193 4.120 -0.000 0.000 0.305 51 V C -0.065 176.109 176.094 0.134 0.000 1.090 51 V CA -0.117 62.184 62.300 0.002 0.000 1.107 51 V CB 0.512 32.365 31.823 0.049 0.000 1.061 51 V HN 0.678 nan 8.190 nan 0.000 0.480 52 Y N 3.674 123.954 120.300 -0.033 0.000 2.356 52 Y HA 0.327 4.877 4.550 -0.000 0.000 0.334 52 Y C 1.289 177.187 175.900 -0.002 0.000 0.958 52 Y CA -1.398 56.681 58.100 -0.035 0.000 1.196 52 Y CB 0.934 39.275 38.460 -0.198 0.000 1.137 52 Y HN 0.737 nan 8.280 nan 0.000 0.485 53 N N 2.869 121.393 118.700 -0.294 0.000 2.446 53 N HA 0.093 4.833 4.740 -0.000 0.000 0.179 53 N C 1.135 176.447 175.510 -0.330 0.000 1.054 53 N CA 1.097 54.014 53.050 -0.221 0.000 0.905 53 N CB 0.489 38.875 38.487 -0.168 0.000 0.973 53 N HN 0.910 nan 8.380 nan 0.000 0.448 54 G N 0.103 108.421 108.800 -0.803 0.000 2.485 54 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.181 54 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.181 54 G C 0.728 175.226 174.900 -0.669 0.000 0.999 54 G CA 0.295 45.040 45.100 -0.592 0.000 0.721 54 G HN 0.455 nan 8.290 nan 0.000 0.486 55 K N -0.152 119.792 120.400 -0.760 0.000 2.448 55 K HA 0.383 4.703 4.320 -0.000 0.000 0.220 55 K C 0.922 177.348 176.600 -0.290 0.000 1.259 55 K CA 0.771 56.842 56.287 -0.360 0.000 0.810 55 K CB 0.251 32.640 32.500 -0.185 0.000 1.540 55 K HN 0.459 nan 8.250 nan 0.000 0.434 56 Q N -0.169 119.459 119.800 -0.287 0.000 2.496 56 Q HA 0.299 4.639 4.340 -0.000 0.000 0.286 56 Q C -1.143 174.782 176.000 -0.125 0.000 1.103 56 Q CA -1.011 54.712 55.803 -0.132 0.000 0.813 56 Q CB 1.397 30.104 28.738 -0.052 0.000 1.444 56 Q HN 0.144 nan 8.270 nan 0.000 0.443 57 H N 0.442 119.556 119.070 0.074 0.000 2.652 57 H HA 0.285 4.841 4.556 -0.000 0.000 0.349 57 H C -0.287 175.029 175.328 -0.021 0.000 1.099 57 H CA -0.132 55.916 56.048 0.001 0.000 1.417 57 H CB 1.423 31.141 29.762 -0.073 0.000 1.457 57 H HN 0.523 nan 8.280 nan 0.000 0.568 58 V N 1.772 121.751 119.914 0.108 0.000 2.370 58 V HA 0.315 4.435 4.120 -0.000 0.000 0.279 58 V C -2.263 173.861 176.094 0.051 0.000 1.029 58 V CA -2.257 60.079 62.300 0.061 0.000 0.870 58 V CB 1.710 33.562 31.823 0.049 0.000 0.984 58 V HN 0.566 nan 8.190 nan 0.000 0.451 59 P HA 0.078 nan 4.420 nan 0.000 0.235 59 P C 0.060 177.399 177.300 0.065 0.000 1.720 59 P CA 0.344 63.474 63.100 0.049 0.000 1.003 59 P CB 0.535 32.264 31.700 0.049 0.000 1.968 60 V N 3.046 122.994 119.914 0.057 0.000 2.614 60 V HA 0.094 4.214 4.120 -0.000 0.000 0.291 60 V C 0.454 176.590 176.094 0.071 0.000 1.049 60 V CA -0.331 62.014 62.300 0.075 0.000 1.038 60 V CB 0.398 32.253 31.823 0.053 0.000 0.980 60 V HN 0.184 nan 8.190 nan 0.000 0.481 61 Y N 6.354 126.638 120.300 -0.027 0.000 2.904 61 Y HA 0.602 5.152 4.550 -0.000 0.000 0.496 61 Y C 0.187 176.030 175.900 -0.095 0.000 1.469 61 Y CA 0.221 58.295 58.100 -0.043 0.000 2.106 61 Y CB 0.580 39.025 38.460 -0.025 0.000 1.782 61 Y HN 0.671 nan 8.280 nan 0.000 0.670 62 I N 0.468 120.754 120.570 -0.475 0.000 2.748 62 I HA 0.258 4.428 4.170 -0.000 0.000 0.283 62 I C -1.208 174.730 176.117 -0.299 0.000 1.653 62 I CA 0.328 61.397 61.300 -0.385 0.000 1.093 62 I CB 0.944 38.707 38.000 -0.394 0.000 1.545 62 I HN 0.654 nan 8.210 nan 0.000 0.429 63 T N 3.689 118.204 114.554 -0.064 0.000 2.696 63 T HA 0.426 4.776 4.350 -0.000 0.000 0.291 63 T C 0.758 175.466 174.700 0.014 0.000 1.095 63 T CA 0.319 62.438 62.100 0.032 0.000 1.026 63 T CB 1.285 70.253 68.868 0.167 0.000 1.390 63 T HN 0.738 nan 8.240 nan 0.000 0.513 64 E N 1.076 121.297 120.200 0.035 0.000 2.038 64 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 64 E C 1.356 177.988 176.600 0.054 0.000 1.000 64 E CA 1.960 58.377 56.400 0.029 0.000 0.803 64 E CB -0.532 29.185 29.700 0.028 0.000 0.750 64 E HN 0.573 nan 8.360 nan 0.000 0.448 65 N N 1.451 120.200 118.700 0.081 0.000 2.132 65 N HA -0.164 4.576 4.740 -0.000 0.000 0.191 65 N C 0.912 176.540 175.510 0.196 0.000 1.015 65 N CA 1.915 55.036 53.050 0.118 0.000 0.864 65 N CB -0.459 38.101 38.487 0.121 0.000 1.006 65 N HN 0.506 nan 8.380 nan 0.000 0.430 66 M N -1.231 118.486 119.600 0.195 0.000 2.495 66 M HA 0.443 4.923 4.480 -0.000 0.000 0.346 66 M C -0.643 175.728 176.300 0.118 0.000 1.251 66 M CA -0.274 55.211 55.300 0.309 0.000 1.249 66 M CB 1.166 33.876 32.600 0.184 0.000 1.229 66 M HN -0.232 nan 8.290 nan 0.000 0.450 67 V N 1.789 121.752 119.914 0.081 0.000 3.177 67 V HA 0.212 4.332 4.120 -0.000 0.000 0.219 67 V C 2.100 178.148 176.094 -0.076 0.000 1.344 67 V CA 1.223 63.507 62.300 -0.027 0.000 1.324 67 V CB 0.101 31.901 31.823 -0.038 0.000 1.165 67 V HN 0.877 nan 8.190 nan 0.000 0.510 68 G N 0.446 109.140 108.800 -0.177 0.000 2.498 68 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.219 68 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.219 68 G C 0.617 175.429 174.900 -0.147 0.000 1.119 68 G CA 0.396 45.383 45.100 -0.188 0.000 0.766 68 G HN 0.537 nan 8.290 nan 0.000 0.552 69 H N 1.156 120.288 119.070 0.103 0.000 2.815 69 H HA 0.182 4.738 4.556 -0.000 0.000 0.350 69 H C 0.475 175.891 175.328 0.148 0.000 1.080 69 H CA -0.024 56.132 56.048 0.181 0.000 1.433 69 H CB 0.841 30.826 29.762 0.371 0.000 1.432 69 H HN 0.065 nan 8.280 nan 0.000 0.592 70 K N 2.404 122.982 120.400 0.297 0.000 2.132 70 K HA 0.084 4.404 4.320 -0.000 0.000 0.240 70 K C 1.677 178.418 176.600 0.235 0.000 1.036 70 K CA -0.547 55.859 56.287 0.198 0.000 0.888 70 K CB 0.718 33.359 32.500 0.235 0.000 1.071 70 K HN 0.504 nan 8.250 nan 0.000 0.502 71 L N 0.750 122.059 121.223 0.143 0.000 2.270 71 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 71 L C 2.178 179.178 176.870 0.217 0.000 1.104 71 L CA 1.171 56.094 54.840 0.139 0.000 0.804 71 L CB -0.539 41.545 42.059 0.041 0.000 0.937 71 L HN 0.873 nan 8.230 nan 0.000 0.450 72 G N -0.156 108.756 108.800 0.186 0.000 2.422 72 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 72 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 72 G C 1.239 176.222 174.900 0.138 0.000 1.146 72 G CA 0.248 45.439 45.100 0.151 0.000 0.769 72 G HN 0.397 nan 8.290 nan 0.000 0.547 73 E N -0.596 119.705 120.200 0.167 0.000 2.501 73 E HA -0.049 4.301 4.350 -0.000 0.000 0.203 73 E C 0.515 176.959 176.600 -0.260 0.000 1.072 73 E CA 0.304 56.697 56.400 -0.011 0.000 0.885 73 E CB -0.169 29.534 29.700 0.004 0.000 0.813 73 E HN 0.630 nan 8.360 nan 0.000 0.556 74 F N -0.807 119.142 119.950 -0.001 0.000 2.772 74 F HA 0.329 4.856 4.527 -0.000 0.000 0.316 74 F C 0.263 176.059 175.800 -0.007 0.000 1.114 74 F CA -0.439 57.555 58.000 -0.009 0.000 1.191 74 F CB 1.337 40.337 39.000 -0.000 0.000 1.065 74 F HN -0.178 nan 8.300 nan 0.000 0.534 75 A N 2.016 124.896 122.820 0.100 0.000 2.646 75 A HA 0.491 4.811 4.320 -0.000 0.000 0.312 75 A C -2.622 174.962 177.584 0.000 0.000 1.245 75 A CA -1.428 50.639 52.037 0.051 0.000 0.755 75 A CB -0.077 18.956 19.000 0.055 0.000 1.132 75 A HN -0.066 nan 8.150 nan 0.000 0.458 76 P HA -0.006 nan 4.420 nan 0.000 0.257 76 P C 0.905 178.183 177.300 -0.036 0.000 1.189 76 P CA 0.598 63.678 63.100 -0.034 0.000 0.780 76 P CB 0.442 32.120 31.700 -0.037 0.000 0.772 77 T N 1.265 115.801 114.554 -0.031 0.000 3.160 77 T HA 0.055 4.405 4.350 -0.000 0.000 0.257 77 T C 0.847 175.530 174.700 -0.030 0.000 1.147 77 T CA 0.266 62.345 62.100 -0.036 0.000 1.064 77 T CB 0.080 68.938 68.868 -0.017 0.000 0.949 77 T HN 0.371 nan 8.240 nan 0.000 0.526 78 R N 0.086 120.573 120.500 -0.021 0.000 2.888 78 R HA 0.609 4.949 4.340 -0.000 0.000 0.264 78 R C -1.065 175.239 176.300 0.006 0.000 1.045 78 R CA -0.780 55.316 56.100 -0.006 0.000 0.962 78 R CB 1.495 31.796 30.300 0.002 0.000 1.210 78 R HN 0.016 nan 8.270 nan 0.000 0.479 79 T N 1.276 115.849 114.554 0.032 0.000 2.823 79 T HA 0.350 4.700 4.350 -0.000 0.000 0.279 79 T C -1.270 173.528 174.700 0.163 0.000 0.998 79 T CA -0.295 61.845 62.100 0.067 0.000 0.994 79 T CB 0.401 69.299 68.868 0.049 0.000 0.960 79 T HN 0.617 nan 8.240 nan 0.000 0.448 80 Y N 2.817 123.105 120.300 -0.021 0.000 3.002 80 Y HA -0.188 4.362 4.550 -0.000 0.000 0.106 80 Y C -0.417 175.471 175.900 -0.020 0.000 2.236 80 Y CA -0.557 57.532 58.100 -0.018 0.000 1.102 80 Y CB -0.965 37.486 38.460 -0.015 0.000 1.728 80 Y HN 0.576 nan 8.280 nan 0.000 0.323 81 R N 1.515 121.895 120.500 -0.201 0.000 2.602 81 R HA 0.945 5.285 4.340 -0.000 0.000 0.237 81 R C 0.890 177.003 176.300 -0.313 0.000 1.219 81 R CA -0.294 55.674 56.100 -0.219 0.000 1.121 81 R CB 0.728 30.956 30.300 -0.120 0.000 1.408 81 R HN 0.852 nan 8.270 nan 0.000 0.559 82 G N 0.000 108.669 108.800 -0.218 0.000 5.446 82 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 82 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 82 G CA 0.000 nan 45.100 nan 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925