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 1xxb_1_E DATA FIRST_RESID 82 DATA SEQUENCE LKNLVLDIDY NDAVVVIHTS PGAAQLIARL LDSLGKAEGI LGTIAGDDTI DATA SEQUENCE FTTPANGFTV KDLYEAILEL F 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 82 L HA 0.000 nan 4.340 nan 0.000 0.000 82 L C 0.000 176.805 176.870 -0.109 0.000 0.000 82 L CA 0.000 54.793 54.840 -0.079 0.000 0.000 82 L CB 0.000 42.031 42.059 -0.047 0.000 0.000 83 K N 0.650 120.969 120.400 -0.135 0.000 2.555 83 K HA 0.054 4.374 4.320 0.000 0.000 0.193 83 K C 1.398 177.961 176.600 -0.062 0.000 1.032 83 K CA 0.385 56.572 56.287 -0.167 0.000 1.004 83 K CB -0.239 32.138 32.500 -0.206 0.000 0.804 83 K HN 0.498 nan 8.250 nan 0.000 0.496 84 N N 0.099 118.776 118.700 -0.038 0.000 2.457 84 N HA -0.047 4.694 4.740 0.000 0.000 0.180 84 N C 0.890 176.404 175.510 0.005 0.000 1.050 84 N CA 0.663 53.710 53.050 -0.005 0.000 0.906 84 N CB 0.069 38.553 38.487 -0.005 0.000 0.968 84 N HN 0.146 nan 8.380 nan 0.000 0.445 85 L N -0.273 120.944 121.223 -0.011 0.000 2.551 85 L HA 0.090 4.430 4.340 0.000 0.000 0.228 85 L C -0.076 176.814 176.870 0.034 0.000 1.153 85 L CA 0.202 55.044 54.840 0.004 0.000 0.851 85 L CB 0.126 42.175 42.059 -0.016 0.000 0.959 85 L HN -0.033 nan 8.230 nan 0.000 0.451 86 V N 0.651 120.591 119.914 0.043 0.000 2.275 86 V HA 0.086 4.206 4.120 0.000 0.000 0.272 86 V C 0.855 177.026 176.094 0.128 0.000 1.028 86 V CA -0.354 62.016 62.300 0.116 0.000 0.810 86 V CB 1.376 33.303 31.823 0.173 0.000 1.043 86 V HN 0.086 nan 8.190 nan 0.000 0.453 87 L N 2.448 123.749 121.223 0.130 0.000 2.044 87 L HA 0.167 4.507 4.340 0.000 0.000 0.205 87 L C 0.840 177.790 176.870 0.134 0.000 1.075 87 L CA 1.537 56.447 54.840 0.117 0.000 0.747 87 L CB -0.359 41.764 42.059 0.106 0.000 0.903 87 L HN 0.788 nan 8.230 nan 0.000 0.435 88 D N -2.352 118.159 120.400 0.184 0.000 2.655 88 D HA 0.536 5.176 4.640 0.000 0.000 0.229 88 D C -1.218 175.213 176.300 0.218 0.000 1.229 88 D CA -0.417 53.695 54.000 0.187 0.000 0.807 88 D CB 1.574 42.474 40.800 0.166 0.000 1.514 88 D HN -0.092 nan 8.370 nan 0.000 0.444 89 I N 1.659 122.355 120.570 0.210 0.000 2.647 89 I HA 0.581 4.751 4.170 0.000 0.000 0.295 89 I C -0.949 175.359 176.117 0.319 0.000 1.078 89 I CA -0.749 60.690 61.300 0.230 0.000 1.048 89 I CB 2.185 40.272 38.000 0.144 0.000 1.239 89 I HN 0.324 nan 8.210 nan 0.000 0.421 90 D N 3.104 123.667 120.400 0.272 0.000 2.725 90 D HA 0.522 5.162 4.640 0.000 0.000 0.292 90 D C -1.783 174.578 176.300 0.102 0.000 1.288 90 D CA -0.140 53.915 54.000 0.091 0.000 0.784 90 D CB 2.030 42.824 40.800 -0.011 0.000 1.308 90 D HN 0.425 nan 8.370 nan 0.000 0.429 91 Y N -0.829 119.394 120.300 -0.128 0.000 2.840 91 Y HA 0.742 5.292 4.550 0.000 0.000 0.324 91 Y C -0.933 174.887 175.900 -0.133 0.000 1.378 91 Y CA -0.865 57.162 58.100 -0.121 0.000 1.077 91 Y CB 0.647 39.049 38.460 -0.096 0.000 1.361 91 Y HN 0.513 nan 8.280 nan 0.000 0.459 92 N N -1.417 117.353 118.700 0.116 0.000 3.449 92 N HA 0.201 4.941 4.740 0.000 0.000 0.312 92 N C -1.365 174.226 175.510 0.134 0.000 1.582 92 N CA -0.555 52.507 53.050 0.019 0.000 0.850 92 N CB 0.175 38.612 38.487 -0.083 0.000 1.822 92 N HN 0.628 nan 8.380 nan 0.000 0.577 93 D N -0.566 119.865 120.400 0.050 0.000 2.355 93 D HA 0.469 5.109 4.640 0.000 0.000 0.253 93 D C 0.512 176.822 176.300 0.017 0.000 1.187 93 D CA 0.744 54.769 54.000 0.042 0.000 0.900 93 D CB -0.126 40.686 40.800 0.020 0.000 0.915 93 D HN 0.641 nan 8.370 nan 0.000 0.516 94 A N -0.971 121.851 122.820 0.003 0.000 1.806 94 A HA 0.366 4.686 4.320 0.000 0.000 0.193 94 A C 0.312 177.869 177.584 -0.045 0.000 1.883 94 A CA 0.240 52.264 52.037 -0.020 0.000 1.434 94 A CB 0.752 19.734 19.000 -0.030 0.000 1.505 94 A HN 0.148 nan 8.150 nan 0.000 0.364 95 V N -2.693 117.168 119.914 -0.089 0.000 3.232 95 V HA 0.777 4.897 4.120 0.000 0.000 0.303 95 V C -0.912 175.125 176.094 -0.095 0.000 1.311 95 V CA -0.927 61.297 62.300 -0.127 0.000 1.061 95 V CB 1.403 33.042 31.823 -0.306 0.000 1.085 95 V HN 0.214 nan 8.190 nan 0.000 0.447 96 V N 1.171 121.046 119.914 -0.064 0.000 2.427 96 V HA 0.581 4.702 4.120 0.000 0.000 0.286 96 V C -0.226 175.830 176.094 -0.064 0.000 1.034 96 V CA -0.464 61.847 62.300 0.018 0.000 0.893 96 V CB 1.647 33.501 31.823 0.052 0.000 0.982 96 V HN 0.729 nan 8.190 nan 0.000 0.452 97 V N 6.575 126.453 119.914 -0.061 0.000 2.334 97 V HA 0.463 4.583 4.120 0.000 0.000 0.281 97 V C -0.131 175.939 176.094 -0.040 0.000 1.016 97 V CA -0.301 61.941 62.300 -0.096 0.000 0.832 97 V CB 1.322 33.031 31.823 -0.189 0.000 0.999 97 V HN 0.664 nan 8.190 nan 0.000 0.439 98 I N 4.781 125.336 120.570 -0.024 0.000 2.330 98 I HA 0.364 4.534 4.170 0.000 0.000 0.286 98 I C -0.199 175.902 176.117 -0.027 0.000 1.025 98 I CA -0.439 60.872 61.300 0.019 0.000 1.197 98 I CB 0.553 38.597 38.000 0.074 0.000 1.358 98 I HN 0.609 nan 8.210 nan 0.000 0.467 99 H N 3.934 123.080 119.070 0.127 0.000 2.668 99 H HA 0.320 4.876 4.556 0.000 0.000 0.303 99 H C 0.570 175.957 175.328 0.098 0.000 1.074 99 H CA -0.001 56.111 56.048 0.106 0.000 1.406 99 H CB 0.916 30.731 29.762 0.089 0.000 1.442 99 H HN 0.613 nan 8.280 nan 0.000 0.482 100 T N 0.054 114.718 114.554 0.184 0.000 2.905 100 T HA 0.491 4.842 4.350 0.000 0.000 0.283 100 T C 0.281 175.041 174.700 0.101 0.000 1.031 100 T CA -1.165 61.012 62.100 0.129 0.000 1.002 100 T CB 1.154 70.082 68.868 0.099 0.000 1.200 100 T HN 0.439 nan 8.240 nan 0.000 0.560 101 S N 2.234 117.974 115.700 0.068 0.000 2.584 101 S HA 0.340 4.810 4.470 0.000 0.000 0.270 101 S C -2.396 172.230 174.600 0.044 0.000 1.346 101 S CA -0.592 57.638 58.200 0.049 0.000 1.018 101 S CB -0.256 62.962 63.200 0.031 0.000 0.899 101 S HN 0.623 nan 8.310 nan 0.000 0.542 102 P HA 0.141 nan 4.420 nan 0.000 0.261 102 P C 0.985 178.297 177.300 0.021 0.000 1.183 102 P CA 1.224 64.341 63.100 0.029 0.000 0.761 102 P CB 0.056 31.769 31.700 0.022 0.000 0.785 103 G N 3.516 112.327 108.800 0.018 0.000 2.284 103 G HA2 -0.381 3.579 3.960 0.000 0.000 0.247 103 G HA3 -0.381 3.579 3.960 0.000 0.000 0.247 103 G C 1.196 176.103 174.900 0.012 0.000 1.012 103 G CA 0.366 45.473 45.100 0.012 0.000 0.618 103 G HN 0.662 nan 8.290 nan 0.000 0.521 104 A N 0.679 123.510 122.820 0.018 0.000 2.172 104 A HA 0.539 4.859 4.320 0.000 0.000 0.216 104 A C 2.701 180.300 177.584 0.024 0.000 1.154 104 A CA 2.033 54.080 52.037 0.017 0.000 0.701 104 A CB -0.639 18.373 19.000 0.020 0.000 0.789 104 A HN 1.847 nan 8.150 nan 0.000 0.465 105 A N -0.949 121.887 122.820 0.027 0.000 2.024 105 A HA -0.200 4.120 4.320 0.000 0.000 0.220 105 A C 2.094 179.691 177.584 0.022 0.000 1.164 105 A CA 1.646 53.701 52.037 0.029 0.000 0.643 105 A CB -0.311 18.700 19.000 0.019 0.000 0.806 105 A HN 0.496 nan 8.150 nan 0.000 0.451 106 Q N -0.897 118.910 119.800 0.013 0.000 2.212 106 Q HA 0.076 4.416 4.340 0.000 0.000 0.199 106 Q C 2.140 178.147 176.000 0.012 0.000 0.950 106 Q CA 0.514 56.322 55.803 0.009 0.000 0.863 106 Q CB -0.294 28.445 28.738 0.002 0.000 0.944 106 Q HN 0.712 nan 8.270 nan 0.000 0.465 107 L N 0.374 121.603 121.223 0.009 0.000 1.988 107 L HA -0.158 4.182 4.340 0.000 0.000 0.207 107 L C 2.007 178.883 176.870 0.010 0.000 1.071 107 L CA 1.136 55.978 54.840 0.003 0.000 0.744 107 L CB -0.286 41.768 42.059 -0.007 0.000 0.893 107 L HN 0.180 nan 8.230 nan 0.000 0.433 108 I N 0.364 120.946 120.570 0.021 0.000 2.454 108 I HA -0.206 3.964 4.170 0.000 0.000 0.254 108 I C 2.754 178.931 176.117 0.099 0.000 1.156 108 I CA 1.323 62.653 61.300 0.050 0.000 1.433 108 I CB -1.670 36.376 38.000 0.076 0.000 1.082 108 I HN 0.247 nan 8.210 nan 0.000 0.432 109 A N 0.545 123.408 122.820 0.071 0.000 2.014 109 A HA -0.172 4.148 4.320 0.000 0.000 0.218 109 A C 2.495 180.109 177.584 0.051 0.000 1.163 109 A CA 0.932 53.009 52.037 0.067 0.000 0.652 109 A CB -0.572 18.454 19.000 0.044 0.000 0.808 109 A HN 0.347 nan 8.150 nan 0.000 0.449 110 R N -0.525 119.997 120.500 0.036 0.000 2.152 110 R HA -0.107 4.234 4.340 0.000 0.000 0.232 110 R C 1.868 178.186 176.300 0.030 0.000 1.117 110 R CA 1.515 57.629 56.100 0.024 0.000 0.981 110 R CB -0.311 29.996 30.300 0.011 0.000 0.870 110 R HN 0.465 nan 8.270 nan 0.000 0.451 111 L N 0.485 121.737 121.223 0.048 0.000 2.095 111 L HA -0.035 4.305 4.340 0.000 0.000 0.204 111 L C 1.671 178.598 176.870 0.095 0.000 1.080 111 L CA 1.439 56.316 54.840 0.063 0.000 0.759 111 L CB -0.304 41.793 42.059 0.063 0.000 0.914 111 L HN 0.124 nan 8.230 nan 0.000 0.439 112 L N -0.142 121.149 121.223 0.113 0.000 2.201 112 L HA -0.107 4.233 4.340 0.000 0.000 0.212 112 L C 1.869 178.758 176.870 0.031 0.000 1.105 112 L CA 1.227 56.112 54.840 0.076 0.000 0.775 112 L CB -1.103 40.992 42.059 0.059 0.000 0.913 112 L HN 0.263 nan 8.230 nan 0.000 0.440 113 D N -1.005 119.413 120.400 0.030 0.000 2.350 113 D HA -0.050 4.590 4.640 0.000 0.000 0.216 113 D C 1.364 177.668 176.300 0.006 0.000 0.968 113 D CA 0.861 54.868 54.000 0.012 0.000 0.894 113 D CB 0.022 40.830 40.800 0.012 0.000 0.909 113 D HN 0.358 nan 8.370 nan 0.000 0.520 114 S N -0.660 115.048 115.700 0.013 0.000 2.596 114 S HA 0.342 4.813 4.470 0.000 0.000 0.248 114 S C 0.995 175.597 174.600 0.003 0.000 1.162 114 S CA -0.386 57.819 58.200 0.008 0.000 1.185 114 S CB 0.003 63.211 63.200 0.012 0.000 0.833 114 S HN 0.112 nan 8.310 nan 0.000 0.472 115 L N -0.233 120.985 121.223 -0.008 0.000 3.821 115 L HA 0.617 4.957 4.340 0.000 0.000 0.188 115 L C 1.200 178.044 176.870 -0.043 0.000 1.156 115 L CA -0.002 54.823 54.840 -0.024 0.000 0.888 115 L CB -0.882 41.158 42.059 -0.031 0.000 1.614 115 L HN 0.566 nan 8.230 nan 0.000 0.671 116 G N 0.670 109.434 108.800 -0.061 0.000 2.660 116 G HA2 -0.233 3.727 3.960 0.000 0.000 0.215 116 G HA3 -0.233 3.727 3.960 0.000 0.000 0.215 116 G C 0.165 174.988 174.900 -0.129 0.000 1.345 116 G CA 0.186 45.240 45.100 -0.076 0.000 0.877 116 G HN 0.238 nan 8.290 nan 0.000 0.549 117 K N -0.059 120.269 120.400 -0.119 0.000 2.059 117 K HA -0.113 4.207 4.320 0.000 0.000 0.212 117 K C 3.028 179.512 176.600 -0.193 0.000 1.050 117 K CA 2.250 58.441 56.287 -0.160 0.000 0.927 117 K CB -0.413 32.037 32.500 -0.082 0.000 0.714 117 K HN 0.945 nan 8.250 nan 0.000 0.447 118 A N 1.371 124.134 122.820 -0.096 0.000 2.076 118 A HA -0.187 4.133 4.320 0.000 0.000 0.220 118 A C 1.334 178.887 177.584 -0.053 0.000 1.160 118 A CA 1.692 53.707 52.037 -0.036 0.000 0.653 118 A CB -0.238 18.759 19.000 -0.006 0.000 0.801 118 A HN 0.299 nan 8.150 nan 0.000 0.455 119 E N -2.168 117.938 120.200 -0.157 0.000 2.498 119 E HA 0.381 4.731 4.350 0.000 0.000 0.203 119 E C 1.035 177.374 176.600 -0.435 0.000 1.013 119 E CA 0.613 56.922 56.400 -0.151 0.000 0.927 119 E CB 0.391 30.038 29.700 -0.089 0.000 1.012 119 E HN 0.666 nan 8.360 nan 0.000 0.482 120 G N 0.553 108.838 108.800 -0.857 0.000 2.179 120 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 120 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 120 G C 0.017 174.562 174.900 -0.590 0.000 0.990 120 G CA -0.334 43.940 45.100 -1.376 0.000 0.646 120 G HN 0.176 nan 8.290 nan 0.000 0.517 121 I N 1.548 121.910 120.570 -0.346 0.000 2.352 121 I HA 0.361 4.531 4.170 0.000 0.000 0.290 121 I C 1.567 177.592 176.117 -0.152 0.000 1.036 121 I CA -0.309 60.875 61.300 -0.194 0.000 1.336 121 I CB 1.241 39.167 38.000 -0.124 0.000 1.407 121 I HN 0.153 nan 8.210 nan 0.000 0.497 122 L N 5.161 126.319 121.223 -0.108 0.000 2.004 122 L HA 0.307 4.647 4.340 0.000 0.000 0.205 122 L C 1.024 177.869 176.870 -0.042 0.000 1.089 122 L CA 0.963 55.763 54.840 -0.066 0.000 0.756 122 L CB -0.014 42.023 42.059 -0.037 0.000 0.900 122 L HN 0.734 nan 8.230 nan 0.000 0.440 123 G N -1.788 106.999 108.800 -0.023 0.000 2.725 123 G HA2 0.531 4.491 3.960 0.000 0.000 0.288 123 G HA3 0.531 4.491 3.960 0.000 0.000 0.288 123 G C -1.552 173.355 174.900 0.011 0.000 1.399 123 G CA -0.186 44.910 45.100 -0.005 0.000 0.859 123 G HN 0.013 nan 8.290 nan 0.000 0.479 124 T N 0.676 115.242 114.554 0.021 0.000 3.170 124 T HA 0.420 4.770 4.350 0.000 0.000 0.315 124 T C -0.989 173.733 174.700 0.036 0.000 0.967 124 T CA -0.139 61.984 62.100 0.040 0.000 1.024 124 T CB 1.025 69.911 68.868 0.030 0.000 1.018 124 T HN 0.480 nan 8.240 nan 0.000 0.449 125 I N 2.874 123.474 120.570 0.049 0.000 2.441 125 I HA 0.806 4.976 4.170 0.000 0.000 0.295 125 I C -0.577 175.532 176.117 -0.015 0.000 0.994 125 I CA -0.707 60.597 61.300 0.007 0.000 1.144 125 I CB 1.101 39.095 38.000 -0.010 0.000 1.314 125 I HN 0.749 nan 8.210 nan 0.000 0.445 126 A N 4.868 127.669 122.820 -0.033 0.000 2.393 126 A HA 0.764 5.084 4.320 0.000 0.000 0.306 126 A C -0.140 177.407 177.584 -0.062 0.000 1.050 126 A CA -0.187 51.825 52.037 -0.040 0.000 0.724 126 A CB 1.442 20.441 19.000 -0.001 0.000 1.248 126 A HN 0.829 nan 8.150 nan 0.000 0.424 127 G N 0.219 108.969 108.800 -0.084 0.000 3.372 127 G HA2 0.307 4.267 3.960 0.000 0.000 0.178 127 G HA3 0.307 4.267 3.960 0.000 0.000 0.178 127 G C 0.469 175.349 174.900 -0.034 0.000 1.817 127 G CA 0.980 46.037 45.100 -0.072 0.000 0.996 127 G HN 0.680 nan 8.290 nan 0.000 0.559 128 D N -1.230 119.157 120.400 -0.022 0.000 2.324 128 D HA 0.062 4.702 4.640 0.000 0.000 0.212 128 D C 1.008 177.317 176.300 0.015 0.000 0.984 128 D CA 1.259 55.258 54.000 -0.002 0.000 0.885 128 D CB 0.328 41.129 40.800 0.001 0.000 0.996 128 D HN 0.328 nan 8.370 nan 0.000 0.505 129 D N -2.116 118.299 120.400 0.026 0.000 2.523 129 D HA 0.127 4.767 4.640 0.000 0.000 0.269 129 D C -0.448 175.895 176.300 0.072 0.000 1.374 129 D CA -0.120 53.915 54.000 0.059 0.000 0.820 129 D CB 0.203 41.051 40.800 0.080 0.000 1.211 129 D HN -0.109 nan 8.370 nan 0.000 0.502 130 T N 0.502 115.067 114.554 0.018 0.000 2.908 130 T HA 0.726 5.076 4.350 0.000 0.000 0.290 130 T C -0.378 174.308 174.700 -0.024 0.000 1.034 130 T CA -0.550 61.530 62.100 -0.033 0.000 1.010 130 T CB 1.945 70.778 68.868 -0.058 0.000 1.068 130 T HN 0.023 nan 8.240 nan 0.000 0.481 131 I N 1.701 122.298 120.570 0.045 0.000 2.619 131 I HA 0.517 4.687 4.170 0.000 0.000 0.292 131 I C -1.492 174.824 176.117 0.331 0.000 1.100 131 I CA -0.878 60.484 61.300 0.103 0.000 1.043 131 I CB 2.102 40.154 38.000 0.087 0.000 1.239 131 I HN 0.423 nan 8.210 nan 0.000 0.420 132 F N 2.812 122.741 119.950 -0.036 0.000 2.477 132 F HA 0.587 5.114 4.527 0.000 0.000 0.335 132 F C 0.190 175.979 175.800 -0.018 0.000 1.130 132 F CA -0.884 57.100 58.000 -0.027 0.000 0.948 132 F CB 2.216 41.204 39.000 -0.019 0.000 1.154 132 F HN 0.295 nan 8.300 nan 0.000 0.439 133 T N 1.296 115.915 114.554 0.109 0.000 2.930 133 T HA 0.785 5.136 4.350 0.000 0.000 0.290 133 T C -0.375 174.330 174.700 0.009 0.000 1.052 133 T CA -0.781 61.347 62.100 0.046 0.000 1.017 133 T CB 2.155 71.026 68.868 0.005 0.000 1.137 133 T HN 0.532 nan 8.240 nan 0.000 0.511 134 T N 0.076 114.627 114.554 -0.004 0.000 2.909 134 T HA 0.662 5.012 4.350 0.000 0.000 0.299 134 T C -3.187 171.489 174.700 -0.040 0.000 1.073 134 T CA -2.125 59.966 62.100 -0.016 0.000 0.999 134 T CB 2.016 70.885 68.868 0.002 0.000 1.098 134 T HN 0.330 nan 8.240 nan 0.000 0.477 135 P HA 0.441 nan 4.420 nan 0.000 0.278 135 P C 0.234 177.515 177.300 -0.031 0.000 1.238 135 P CA -0.352 62.723 63.100 -0.042 0.000 0.794 135 P CB 1.100 32.816 31.700 0.027 0.000 0.955 136 A N 3.928 126.690 122.820 -0.097 0.000 3.188 136 A HA 0.117 4.438 4.320 0.000 0.000 0.158 136 A C 0.601 178.245 177.584 0.100 0.000 1.832 136 A CA 0.489 52.504 52.037 -0.036 0.000 1.046 136 A CB -0.856 18.065 19.000 -0.132 0.000 1.770 136 A HN 0.610 nan 8.150 nan 0.000 0.817 137 N N -1.940 116.859 118.700 0.165 0.000 2.417 137 N HA 0.479 5.219 4.740 0.000 0.000 0.300 137 N C 0.583 176.269 175.510 0.294 0.000 1.102 137 N CA 0.843 53.996 53.050 0.171 0.000 0.886 137 N CB 1.489 40.037 38.487 0.101 0.000 1.203 137 N HN 1.219 nan 8.380 nan 0.000 0.496 138 G N 0.435 109.320 108.800 0.141 0.000 2.234 138 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 138 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 138 G C -0.306 174.475 174.900 -0.198 0.000 0.987 138 G CA 0.157 45.238 45.100 -0.031 0.000 0.625 138 G HN 0.439 nan 8.290 nan 0.000 0.532 139 F N 1.482 121.419 119.950 -0.022 0.000 2.522 139 F HA 0.684 5.211 4.527 0.000 0.000 0.324 139 F C 0.800 176.578 175.800 -0.037 0.000 1.077 139 F CA -0.246 57.736 58.000 -0.030 0.000 0.944 139 F CB 1.982 40.963 39.000 -0.032 0.000 1.175 139 F HN 0.184 nan 8.300 nan 0.000 0.468 140 T N -1.688 112.942 114.554 0.126 0.000 2.929 140 T HA 0.418 4.768 4.350 0.000 0.000 0.284 140 T C 0.874 175.571 174.700 -0.005 0.000 1.014 140 T CA -0.777 61.344 62.100 0.036 0.000 1.051 140 T CB 1.556 70.415 68.868 -0.015 0.000 1.028 140 T HN 0.318 nan 8.240 nan 0.000 0.485 141 V N 1.486 121.368 119.914 -0.052 0.000 2.380 141 V HA -0.171 3.949 4.120 0.000 0.000 0.251 141 V C 2.874 178.793 176.094 -0.292 0.000 1.063 141 V CA 1.820 64.048 62.300 -0.119 0.000 1.055 141 V CB -0.837 30.937 31.823 -0.082 0.000 0.657 141 V HN 0.940 nan 8.190 nan 0.000 0.455 142 K N 0.298 120.483 120.400 -0.358 0.000 2.057 142 K HA -0.235 4.085 4.320 0.000 0.000 0.207 142 K C 1.792 178.286 176.600 -0.176 0.000 1.049 142 K CA 2.153 58.162 56.287 -0.462 0.000 0.931 142 K CB -0.423 31.907 32.500 -0.283 0.000 0.714 142 K HN 0.506 nan 8.250 nan 0.000 0.440 143 D N 0.827 121.181 120.400 -0.077 0.000 2.178 143 D HA -0.121 4.519 4.640 0.000 0.000 0.201 143 D C 1.834 178.136 176.300 0.002 0.000 0.980 143 D CA 0.602 54.603 54.000 0.001 0.000 0.842 143 D CB 0.084 40.927 40.800 0.070 0.000 0.948 143 D HN 0.124 nan 8.370 nan 0.000 0.472 144 L N -0.475 120.734 121.223 -0.023 0.000 2.044 144 L HA -0.167 4.173 4.340 0.000 0.000 0.205 144 L C 2.120 178.943 176.870 -0.079 0.000 1.075 144 L CA 1.064 55.874 54.840 -0.051 0.000 0.747 144 L CB -0.275 41.749 42.059 -0.058 0.000 0.903 144 L HN 0.170 nan 8.230 nan 0.000 0.435 145 Y N 1.188 121.355 120.300 -0.221 0.000 2.193 145 Y HA -0.318 4.232 4.550 0.000 0.000 0.285 145 Y C 2.300 178.124 175.900 -0.128 0.000 1.166 145 Y CA 2.123 60.111 58.100 -0.186 0.000 1.181 145 Y CB -0.115 38.177 38.460 -0.281 0.000 0.976 145 Y HN 0.297 nan 8.280 nan 0.000 0.520 146 E N 0.097 120.222 120.200 -0.126 0.000 2.028 146 E HA -0.157 4.193 4.350 0.000 0.000 0.191 146 E C 2.453 178.940 176.600 -0.188 0.000 0.988 146 E CA 0.955 57.258 56.400 -0.161 0.000 0.799 146 E CB -0.436 29.248 29.700 -0.026 0.000 0.755 146 E HN 0.537 nan 8.360 nan 0.000 0.447 147 A N 1.398 124.144 122.820 -0.124 0.000 1.978 147 A HA -0.192 4.128 4.320 0.000 0.000 0.220 147 A C 2.115 179.597 177.584 -0.170 0.000 1.170 147 A CA 1.115 53.090 52.037 -0.104 0.000 0.636 147 A CB -0.447 18.518 19.000 -0.058 0.000 0.810 147 A HN 0.129 nan 8.150 nan 0.000 0.448 148 I N -0.284 120.123 120.570 -0.271 0.000 2.315 148 I HA -0.176 3.994 4.170 0.000 0.000 0.248 148 I C 2.326 178.105 176.117 -0.562 0.000 1.117 148 I CA 1.036 62.077 61.300 -0.432 0.000 1.404 148 I CB -1.212 36.516 38.000 -0.455 0.000 1.071 148 I HN 0.287 nan 8.210 nan 0.000 0.419 149 L N -0.099 120.852 121.223 -0.453 0.000 2.109 149 L HA -0.145 4.195 4.340 0.000 0.000 0.207 149 L C 2.432 179.240 176.870 -0.104 0.000 1.086 149 L CA 1.093 55.748 54.840 -0.308 0.000 0.760 149 L CB -0.574 41.294 42.059 -0.317 0.000 0.910 149 L HN 0.250 nan 8.230 nan 0.000 0.437 150 E N 0.562 120.700 120.200 -0.103 0.000 2.204 150 E HA -0.215 4.136 4.350 0.000 0.000 0.194 150 E C 2.288 178.910 176.600 0.037 0.000 0.989 150 E CA 0.667 57.053 56.400 -0.022 0.000 0.824 150 E CB 0.091 29.774 29.700 -0.029 0.000 0.756 150 E HN 0.469 nan 8.360 nan 0.000 0.477 151 L N 0.528 121.775 121.223 0.040 0.000 2.156 151 L HA -0.010 4.330 4.340 0.000 0.000 0.208 151 L C 0.310 177.416 176.870 0.394 0.000 1.095 151 L CA 0.543 55.481 54.840 0.164 0.000 0.770 151 L CB 0.032 42.176 42.059 0.142 0.000 0.914 151 L HN 0.023 nan 8.230 nan 0.000 0.439 152 F N 0.000 119.924 119.950 -0.044 0.000 0.000 152 F HA 0.000 4.527 4.527 0.000 0.000 0.000 152 F CA 0.000 57.979 58.000 -0.035 0.000 0.000 152 F CB 0.000 38.976 39.000 -0.040 0.000 0.000 152 F HN 0.000 nan 8.300 nan 0.000 0.000