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 2zxx_1_B DATA FIRST_RESID 79 DATA SEQUENCE TQEAFDLISK ENPSSQYWKE VAEQRRKALY EALKENEKLH KEIEQKDSEI DATA SEQUENCE ARLRKENKDL AEVAEHVQYX AEVIERLS 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 79 T HA 0.000 nan 4.350 nan 0.000 0.000 79 T C 0.000 174.713 174.700 0.021 0.000 0.000 79 T CA 0.000 62.109 62.100 0.015 0.000 0.000 79 T CB 0.000 68.874 68.868 0.011 0.000 0.000 80 Q N 0.583 120.399 119.800 0.027 0.000 2.433 80 Q HA 0.459 4.806 4.340 0.011 0.000 0.279 80 Q C -0.522 175.499 176.000 0.036 0.000 1.105 80 Q CA -0.847 54.979 55.803 0.038 0.000 0.815 80 Q CB 1.345 30.117 28.738 0.057 0.000 1.403 80 Q HN 0.441 nan 8.270 nan 0.000 0.435 81 E N 1.053 121.281 120.200 0.046 0.000 3.490 81 E HA -0.165 4.191 4.350 0.011 0.000 0.232 81 E C 0.684 177.314 176.600 0.049 0.000 0.943 81 E CA 0.320 56.758 56.400 0.063 0.000 0.933 81 E CB 0.160 29.916 29.700 0.092 0.000 0.890 81 E HN 0.676 nan 8.360 nan 0.000 0.576 82 A N 4.372 127.222 122.820 0.051 0.000 2.194 82 A HA -0.223 4.104 4.320 0.011 0.000 0.220 82 A C 1.523 179.149 177.584 0.070 0.000 1.162 82 A CA 0.970 53.030 52.037 0.038 0.000 0.674 82 A CB -0.313 18.710 19.000 0.039 0.000 0.789 82 A HN 0.726 nan 8.150 nan 0.000 0.470 83 F N 1.032 120.946 119.950 -0.060 0.000 2.098 83 F HA -0.079 4.452 4.527 0.007 0.000 0.294 83 F C 1.589 177.317 175.800 -0.120 0.000 1.107 83 F CA 1.653 59.609 58.000 -0.073 0.000 1.234 83 F CB -0.266 38.700 39.000 -0.058 0.000 1.002 83 F HN 0.236 nan 8.300 nan 0.000 0.472 84 D N 0.599 120.894 120.400 -0.175 0.000 2.332 84 D HA -0.202 4.444 4.640 0.011 0.000 0.209 84 D C 2.084 178.128 176.300 -0.428 0.000 0.988 84 D CA 1.183 54.951 54.000 -0.387 0.000 0.912 84 D CB -0.316 40.286 40.800 -0.330 0.000 0.899 84 D HN 0.355 nan 8.370 nan 0.000 0.477 85 L N 0.133 121.188 121.223 -0.281 0.000 2.567 85 L HA 0.156 4.503 4.340 0.011 0.000 0.225 85 L C 1.895 178.620 176.870 -0.242 0.000 1.119 85 L CA 0.265 54.970 54.840 -0.225 0.000 0.871 85 L CB 0.127 42.114 42.059 -0.121 0.000 1.036 85 L HN 0.097 nan 8.230 nan 0.000 0.459 86 I N -6.218 114.146 120.570 -0.343 0.000 4.765 86 I HA 0.202 4.379 4.170 0.011 0.000 0.349 86 I C 0.264 176.098 176.117 -0.473 0.000 1.278 86 I CA -0.256 60.854 61.300 -0.316 0.000 1.331 86 I CB 0.351 38.240 38.000 -0.185 0.000 1.570 86 I HN -0.145 nan 8.210 nan 0.000 0.538 87 S N 3.090 118.306 115.700 -0.806 0.000 2.702 87 S HA -0.029 4.447 4.470 0.011 0.000 0.314 87 S C 0.446 174.823 174.600 -0.372 0.000 1.244 87 S CA 0.244 57.948 58.200 -0.828 0.000 1.058 87 S CB 0.394 63.127 63.200 -0.778 0.000 0.783 87 S HN 0.340 nan 8.310 nan 0.000 0.503 88 K N 1.875 122.139 120.400 -0.225 0.000 3.173 88 K HA 0.205 4.531 4.320 0.011 0.000 0.255 88 K C -0.005 176.553 176.600 -0.069 0.000 1.235 88 K CA 0.070 56.289 56.287 -0.114 0.000 1.250 88 K CB 0.106 32.571 32.500 -0.058 0.000 1.382 88 K HN 0.474 nan 8.250 nan 0.000 0.421 89 E N -0.477 119.667 120.200 -0.094 0.000 2.427 89 E HA 0.071 4.428 4.350 0.011 0.000 0.279 89 E C -1.730 174.851 176.600 -0.032 0.000 1.120 89 E CA -0.810 55.574 56.400 -0.027 0.000 0.869 89 E CB 0.694 30.410 29.700 0.026 0.000 1.393 89 E HN 0.117 nan 8.360 nan 0.000 0.443 90 N N 2.514 121.241 118.700 0.045 0.000 2.452 90 N HA 0.129 4.875 4.740 0.011 0.000 0.266 90 N C -2.033 173.522 175.510 0.074 0.000 1.209 90 N CA -0.462 52.654 53.050 0.109 0.000 0.929 90 N CB 0.347 38.942 38.487 0.180 0.000 1.063 90 N HN 0.193 nan 8.380 nan 0.000 0.472 91 P HA 0.079 nan 4.420 nan 0.000 0.275 91 P C -0.433 176.882 177.300 0.026 0.000 1.266 91 P CA -0.453 62.539 63.100 -0.180 0.000 0.793 91 P CB 0.323 31.601 31.700 -0.703 0.000 1.074 92 S N -1.196 114.516 115.700 0.021 0.000 2.576 92 S HA 0.033 4.510 4.470 0.011 0.000 0.276 92 S C 1.590 176.326 174.600 0.226 0.000 1.339 92 S CA 0.135 58.416 58.200 0.135 0.000 1.039 92 S CB 0.407 63.672 63.200 0.108 0.000 0.902 92 S HN 0.599 nan 8.310 nan 0.000 0.516 93 S N 1.419 117.269 115.700 0.249 0.000 2.390 93 S HA -0.353 4.123 4.470 0.011 0.000 0.234 93 S C 1.983 176.707 174.600 0.208 0.000 1.063 93 S CA 2.246 60.601 58.200 0.259 0.000 1.108 93 S CB -1.002 62.296 63.200 0.163 0.000 0.975 93 S HN 0.925 nan 8.310 nan 0.000 0.442 94 Q N -1.082 118.805 119.800 0.145 0.000 2.135 94 Q HA -0.236 4.111 4.340 0.011 0.000 0.204 94 Q C 1.964 178.026 176.000 0.104 0.000 0.981 94 Q CA 1.897 57.764 55.803 0.106 0.000 0.856 94 Q CB -0.586 28.201 28.738 0.083 0.000 0.902 94 Q HN 0.813 nan 8.270 nan 0.000 0.425 95 Y N 0.118 120.390 120.300 -0.047 0.000 2.036 95 Y HA -0.262 4.294 4.550 0.010 0.000 0.273 95 Y C 1.727 177.552 175.900 -0.124 0.000 1.135 95 Y CA 2.148 60.147 58.100 -0.168 0.000 1.106 95 Y CB -1.053 37.186 38.460 -0.370 0.000 0.976 95 Y HN 0.197 nan 8.280 nan 0.000 0.483 96 W N 1.166 122.415 121.300 -0.085 0.000 2.289 96 W HA -0.344 4.319 4.660 0.005 0.000 0.331 96 W C 2.741 179.164 176.519 -0.161 0.000 1.283 96 W CA 1.968 59.205 57.345 -0.180 0.000 1.252 96 W CB -0.709 28.748 29.460 -0.005 0.000 1.153 96 W HN 0.014 nan 8.180 nan 0.000 0.467 97 K N 0.504 121.007 120.400 0.171 0.000 2.117 97 K HA -0.379 3.947 4.320 0.011 0.000 0.215 97 K C 1.841 178.446 176.600 0.008 0.000 1.053 97 K CA 2.465 58.797 56.287 0.075 0.000 0.935 97 K CB -0.414 32.124 32.500 0.064 0.000 0.719 97 K HN 0.164 nan 8.250 nan 0.000 0.460 98 E N 0.059 120.228 120.200 -0.052 0.000 2.047 98 E HA -0.123 4.234 4.350 0.011 0.000 0.191 98 E C 1.894 178.432 176.600 -0.103 0.000 0.987 98 E CA 1.450 57.803 56.400 -0.079 0.000 0.799 98 E CB -0.087 29.556 29.700 -0.095 0.000 0.752 98 E HN 0.158 nan 8.360 nan 0.000 0.449 99 V N 1.275 121.071 119.914 -0.196 0.000 2.282 99 V HA -0.346 3.780 4.120 0.011 0.000 0.249 99 V C 2.448 178.531 176.094 -0.017 0.000 1.057 99 V CA 2.048 64.263 62.300 -0.142 0.000 1.032 99 V CB -1.176 30.540 31.823 -0.178 0.000 0.645 99 V HN 0.513 nan 8.190 nan 0.000 0.447 100 A N -0.076 122.760 122.820 0.027 0.000 1.927 100 A HA -0.348 3.979 4.320 0.011 0.000 0.220 100 A C 2.192 179.782 177.584 0.010 0.000 1.185 100 A CA 2.516 54.572 52.037 0.031 0.000 0.639 100 A CB -0.602 18.422 19.000 0.040 0.000 0.820 100 A HN 0.631 nan 8.150 nan 0.000 0.451 101 E N -0.428 119.770 120.200 -0.003 0.000 2.031 101 E HA -0.204 4.153 4.350 0.011 0.000 0.193 101 E C 2.178 178.774 176.600 -0.007 0.000 0.994 101 E CA 1.746 58.140 56.400 -0.009 0.000 0.800 101 E CB -0.337 29.353 29.700 -0.016 0.000 0.752 101 E HN 0.533 nan 8.360 nan 0.000 0.447 102 Q N 0.537 120.329 119.800 -0.014 0.000 2.045 102 Q HA -0.171 4.176 4.340 0.011 0.000 0.206 102 Q C 2.395 178.400 176.000 0.009 0.000 0.991 102 Q CA 1.831 57.629 55.803 -0.008 0.000 0.851 102 Q CB -0.501 28.225 28.738 -0.020 0.000 0.911 102 Q HN 0.346 nan 8.270 nan 0.000 0.418 103 R N 0.165 120.673 120.500 0.014 0.000 2.080 103 R HA -0.117 4.230 4.340 0.011 0.000 0.236 103 R C 2.421 178.741 176.300 0.033 0.000 1.137 103 R CA 1.442 57.557 56.100 0.026 0.000 0.943 103 R CB -0.434 29.884 30.300 0.029 0.000 0.846 103 R HN 0.199 nan 8.270 nan 0.000 0.431 104 R N 1.647 122.163 120.500 0.027 0.000 2.127 104 R HA -0.161 4.185 4.340 0.011 0.000 0.238 104 R C 1.657 177.988 176.300 0.052 0.000 1.134 104 R CA 1.618 57.739 56.100 0.036 0.000 0.975 104 R CB 0.015 30.325 30.300 0.016 0.000 0.865 104 R HN 0.213 nan 8.270 nan 0.000 0.447 105 K N -0.048 120.372 120.400 0.033 0.000 2.025 105 K HA -0.047 4.279 4.320 0.011 0.000 0.207 105 K C 2.206 178.870 176.600 0.107 0.000 1.049 105 K CA 1.217 57.534 56.287 0.050 0.000 0.933 105 K CB -0.190 32.321 32.500 0.019 0.000 0.714 105 K HN 0.176 nan 8.250 nan 0.000 0.438 106 A N 1.983 124.845 122.820 0.069 0.000 1.849 106 A HA -0.228 4.099 4.320 0.011 0.000 0.217 106 A C 2.151 179.779 177.584 0.073 0.000 1.202 106 A CA 1.628 53.703 52.037 0.062 0.000 0.629 106 A CB -0.933 18.090 19.000 0.039 0.000 0.834 106 A HN 0.266 nan 8.150 nan 0.000 0.447 107 L N -1.572 119.694 121.223 0.070 0.000 2.103 107 L HA -0.247 4.099 4.340 0.011 0.000 0.215 107 L C 2.259 179.185 176.870 0.092 0.000 1.080 107 L CA 2.733 57.614 54.840 0.067 0.000 0.764 107 L CB -0.844 41.255 42.059 0.066 0.000 0.890 107 L HN 0.602 nan 8.230 nan 0.000 0.435 108 Y N -0.472 119.829 120.300 0.001 0.000 2.153 108 Y HA -0.121 4.436 4.550 0.011 0.000 0.289 108 Y C 2.476 178.377 175.900 0.000 0.000 1.119 108 Y CA 1.509 59.609 58.100 0.002 0.000 1.116 108 Y CB -0.145 38.316 38.460 0.001 0.000 1.004 108 Y HN 0.131 nan 8.280 nan 0.000 0.501 109 E N 0.866 121.179 120.200 0.188 0.000 2.114 109 E HA -0.287 4.069 4.350 0.011 0.000 0.199 109 E C 2.261 178.835 176.600 -0.043 0.000 1.008 109 E CA 1.294 57.732 56.400 0.063 0.000 0.810 109 E CB -0.650 29.113 29.700 0.106 0.000 0.739 109 E HN 0.632 nan 8.360 nan 0.000 0.456 110 A N 0.912 123.719 122.820 -0.023 0.000 1.841 110 A HA -0.130 4.197 4.320 0.011 0.000 0.214 110 A C 2.415 179.953 177.584 -0.076 0.000 1.195 110 A CA 1.216 53.231 52.037 -0.038 0.000 0.611 110 A CB -0.896 18.095 19.000 -0.014 0.000 0.835 110 A HN 0.235 nan 8.150 nan 0.000 0.443 111 L N -0.448 120.722 121.223 -0.089 0.000 2.127 111 L HA -0.202 4.145 4.340 0.011 0.000 0.211 111 L C 2.611 179.396 176.870 -0.141 0.000 1.089 111 L CA 1.941 56.722 54.840 -0.098 0.000 0.757 111 L CB -0.182 41.822 42.059 -0.092 0.000 0.899 111 L HN 0.472 nan 8.230 nan 0.000 0.434 112 K N -0.328 119.935 120.400 -0.229 0.000 2.148 112 K HA -0.236 4.091 4.320 0.011 0.000 0.204 112 K C 1.973 178.491 176.600 -0.136 0.000 1.050 112 K CA 1.472 57.618 56.287 -0.235 0.000 0.942 112 K CB 0.083 32.363 32.500 -0.367 0.000 0.724 112 K HN 0.396 nan 8.250 nan 0.000 0.446 113 E N 0.506 120.638 120.200 -0.113 0.000 2.028 113 E HA -0.186 4.170 4.350 0.011 0.000 0.190 113 E C 1.566 178.101 176.600 -0.110 0.000 0.984 113 E CA 1.171 57.519 56.400 -0.088 0.000 0.800 113 E CB -0.007 29.651 29.700 -0.069 0.000 0.758 113 E HN 0.235 nan 8.360 nan 0.000 0.448 114 N N 1.169 119.791 118.700 -0.130 0.000 2.111 114 N HA -0.262 4.485 4.740 0.011 0.000 0.197 114 N C 1.610 176.977 175.510 -0.237 0.000 1.011 114 N CA 1.654 54.573 53.050 -0.217 0.000 0.880 114 N CB -0.397 37.991 38.487 -0.165 0.000 1.031 114 N HN 0.355 nan 8.380 nan 0.000 0.444 115 E N 0.735 120.889 120.200 -0.077 0.000 2.017 115 E HA -0.197 4.159 4.350 0.011 0.000 0.193 115 E C 1.832 178.430 176.600 -0.004 0.000 0.997 115 E CA 1.086 57.503 56.400 0.027 0.000 0.804 115 E CB -0.059 29.639 29.700 -0.003 0.000 0.757 115 E HN 0.250 nan 8.360 nan 0.000 0.448 116 K N 0.348 120.723 120.400 -0.041 0.000 2.144 116 K HA -0.209 4.118 4.320 0.011 0.000 0.209 116 K C 2.218 178.792 176.600 -0.042 0.000 1.047 116 K CA 1.391 57.657 56.287 -0.034 0.000 0.927 116 K CB -0.144 32.331 32.500 -0.042 0.000 0.716 116 K HN 0.212 nan 8.250 nan 0.000 0.454 117 L N -0.831 120.331 121.223 -0.101 0.000 2.109 117 L HA -0.152 4.194 4.340 0.011 0.000 0.207 117 L C 2.161 178.981 176.870 -0.082 0.000 1.086 117 L CA 1.252 56.019 54.840 -0.121 0.000 0.760 117 L CB -0.451 41.497 42.059 -0.186 0.000 0.910 117 L HN 0.350 nan 8.230 nan 0.000 0.437 118 H N -0.452 118.607 119.070 -0.019 0.000 2.387 118 H HA -0.185 4.378 4.556 0.011 0.000 0.299 118 H C 2.306 177.626 175.328 -0.014 0.000 1.090 118 H CA 1.286 57.325 56.048 -0.016 0.000 1.332 118 H CB 0.218 29.969 29.762 -0.018 0.000 1.386 118 H HN 0.148 nan 8.280 nan 0.000 0.516 119 K N 0.836 121.301 120.400 0.108 0.000 2.057 119 K HA -0.175 4.152 4.320 0.011 0.000 0.207 119 K C 1.761 178.382 176.600 0.035 0.000 1.049 119 K CA 1.455 57.776 56.287 0.055 0.000 0.931 119 K CB 0.129 32.648 32.500 0.032 0.000 0.714 119 K HN 0.433 nan 8.250 nan 0.000 0.440 120 E N 0.500 120.713 120.200 0.022 0.000 2.028 120 E HA -0.171 4.186 4.350 0.011 0.000 0.191 120 E C 2.070 178.680 176.600 0.016 0.000 0.988 120 E CA 1.223 57.629 56.400 0.010 0.000 0.799 120 E CB -0.138 29.559 29.700 -0.005 0.000 0.755 120 E HN 0.323 nan 8.360 nan 0.000 0.447 121 I N 1.375 121.960 120.570 0.024 0.000 2.399 121 I HA -0.292 3.884 4.170 0.011 0.000 0.254 121 I C 2.610 178.747 176.117 0.032 0.000 1.146 121 I CA 1.148 62.467 61.300 0.032 0.000 1.412 121 I CB -0.291 37.742 38.000 0.055 0.000 1.076 121 I HN 0.209 nan 8.210 nan 0.000 0.432 122 E N 0.955 121.176 120.200 0.037 0.000 2.046 122 E HA -0.235 4.121 4.350 0.011 0.000 0.190 122 E C 2.169 178.778 176.600 0.014 0.000 0.982 122 E CA 0.962 57.376 56.400 0.024 0.000 0.800 122 E CB 0.037 29.751 29.700 0.023 0.000 0.756 122 E HN 0.530 nan 8.360 nan 0.000 0.449 123 Q N 0.589 120.397 119.800 0.013 0.000 2.061 123 Q HA -0.180 4.167 4.340 0.011 0.000 0.204 123 Q C 2.192 178.197 176.000 0.007 0.000 0.984 123 Q CA 1.779 57.587 55.803 0.008 0.000 0.846 123 Q CB -0.097 28.646 28.738 0.007 0.000 0.902 123 Q HN 0.123 nan 8.270 nan 0.000 0.421 124 K N 0.294 120.699 120.400 0.008 0.000 2.148 124 K HA -0.126 4.201 4.320 0.011 0.000 0.204 124 K C 1.395 177.999 176.600 0.006 0.000 1.050 124 K CA 1.121 57.412 56.287 0.006 0.000 0.942 124 K CB 0.113 32.616 32.500 0.006 0.000 0.724 124 K HN 0.138 nan 8.250 nan 0.000 0.446 125 D N -0.215 120.190 120.400 0.008 0.000 2.269 125 D HA -0.061 4.586 4.640 0.011 0.000 0.208 125 D C 1.800 178.102 176.300 0.004 0.000 0.963 125 D CA 0.797 54.801 54.000 0.007 0.000 0.864 125 D CB 0.114 40.920 40.800 0.009 0.000 0.936 125 D HN -0.056 nan 8.370 nan 0.000 0.505 126 S N -0.333 115.370 115.700 0.004 0.000 2.377 126 S HA -0.081 4.396 4.470 0.011 0.000 0.223 126 S C 1.762 176.363 174.600 0.002 0.000 1.030 126 S CA 0.574 58.775 58.200 0.002 0.000 0.970 126 S CB 0.087 63.288 63.200 0.002 0.000 0.830 126 S HN 0.209 nan 8.310 nan 0.000 0.473 127 E N 0.482 120.683 120.200 0.002 0.000 2.077 127 E HA -0.113 4.244 4.350 0.011 0.000 0.193 127 E C 1.947 178.548 176.600 0.002 0.000 0.989 127 E CA 1.030 57.431 56.400 0.002 0.000 0.800 127 E CB -0.153 29.549 29.700 0.002 0.000 0.746 127 E HN 0.508 nan 8.360 nan 0.000 0.452 128 I N 0.849 121.421 120.570 0.002 0.000 2.163 128 I HA -0.321 3.856 4.170 0.011 0.000 0.243 128 I C 2.560 178.678 176.117 0.002 0.000 1.085 128 I CA 1.128 62.429 61.300 0.002 0.000 1.347 128 I CB -0.367 37.634 38.000 0.003 0.000 1.044 128 I HN 0.149 nan 8.210 nan 0.000 0.408 129 A N 1.732 124.552 122.820 0.001 0.000 1.841 129 A HA -0.266 4.061 4.320 0.011 0.000 0.216 129 A C 2.272 179.856 177.584 -0.000 0.000 1.199 129 A CA 2.226 54.263 52.037 0.000 0.000 0.621 129 A CB -0.843 18.157 19.000 -0.000 0.000 0.835 129 A HN 0.552 nan 8.150 nan 0.000 0.445 130 R N -0.307 120.193 120.500 -0.000 0.000 2.377 130 R HA 0.116 4.463 4.340 0.011 0.000 0.207 130 R C 1.267 177.567 176.300 -0.000 0.000 1.075 130 R CA 1.270 57.369 56.100 -0.001 0.000 1.035 130 R CB -0.387 29.912 30.300 -0.001 0.000 0.857 130 R HN 0.503 nan 8.270 nan 0.000 0.475 131 L N -0.493 120.730 121.223 0.000 0.000 2.433 131 L HA 0.202 4.548 4.340 0.011 0.000 0.200 131 L C 2.368 179.239 176.870 0.001 0.000 1.059 131 L CA 0.200 55.041 54.840 0.001 0.000 0.835 131 L CB -0.269 41.790 42.059 0.001 0.000 1.076 131 L HN 0.165 nan 8.230 nan 0.000 0.481 132 R N 0.478 120.979 120.500 0.001 0.000 2.117 132 R HA -0.232 4.114 4.340 0.011 0.000 0.243 132 R C 2.187 178.488 176.300 0.001 0.000 1.143 132 R CA 1.474 57.575 56.100 0.002 0.000 0.968 132 R CB -0.179 30.122 30.300 0.001 0.000 0.863 132 R HN 0.272 nan 8.270 nan 0.000 0.444 133 K N 0.882 121.282 120.400 -0.000 0.000 2.044 133 K HA -0.155 4.171 4.320 0.011 0.000 0.204 133 K C 1.988 178.587 176.600 -0.002 0.000 1.049 133 K CA 1.158 57.445 56.287 -0.001 0.000 0.945 133 K CB 0.044 32.542 32.500 -0.003 0.000 0.724 133 K HN 0.116 nan 8.250 nan 0.000 0.440 134 E N 0.747 120.947 120.200 -0.001 0.000 2.058 134 E HA -0.205 4.151 4.350 0.011 0.000 0.194 134 E C 1.644 178.244 176.600 0.001 0.000 0.997 134 E CA 1.581 57.980 56.400 -0.001 0.000 0.801 134 E CB -0.026 29.674 29.700 -0.000 0.000 0.746 134 E HN 0.376 nan 8.360 nan 0.000 0.450 135 N N -0.030 118.671 118.700 0.002 0.000 2.223 135 N HA -0.169 4.578 4.740 0.011 0.000 0.185 135 N C 1.880 177.393 175.510 0.006 0.000 1.016 135 N CA 0.629 53.682 53.050 0.005 0.000 0.863 135 N CB 0.004 38.494 38.487 0.005 0.000 0.983 135 N HN 0.060 nan 8.380 nan 0.000 0.429 136 K N 1.307 121.710 120.400 0.005 0.000 2.044 136 K HA -0.112 4.215 4.320 0.011 0.000 0.204 136 K C 0.851 177.455 176.600 0.008 0.000 1.049 136 K CA 1.186 57.477 56.287 0.007 0.000 0.945 136 K CB 0.112 32.615 32.500 0.004 0.000 0.724 136 K HN 0.047 nan 8.250 nan 0.000 0.440 137 D N 1.411 121.812 120.400 0.002 0.000 2.149 137 D HA -0.168 4.478 4.640 0.011 0.000 0.198 137 D C 2.047 178.348 176.300 0.002 0.000 0.990 137 D CA 0.902 54.900 54.000 -0.004 0.000 0.839 137 D CB -0.111 40.682 40.800 -0.011 0.000 0.948 137 D HN 0.251 nan 8.370 nan 0.000 0.460 138 L N 0.631 121.858 121.223 0.007 0.000 2.027 138 L HA -0.098 4.249 4.340 0.011 0.000 0.206 138 L C 2.619 179.504 176.870 0.024 0.000 1.074 138 L CA 0.955 55.803 54.840 0.013 0.000 0.745 138 L CB -0.555 41.510 42.059 0.011 0.000 0.898 138 L HN -0.026 nan 8.230 nan 0.000 0.433 139 A N -0.207 122.627 122.820 0.023 0.000 1.958 139 A HA -0.294 4.033 4.320 0.011 0.000 0.221 139 A C 2.253 179.867 177.584 0.050 0.000 1.178 139 A CA 2.146 54.201 52.037 0.030 0.000 0.642 139 A CB -0.540 18.474 19.000 0.023 0.000 0.816 139 A HN 0.482 nan 8.150 nan 0.000 0.453 140 E N -0.681 119.551 120.200 0.052 0.000 2.158 140 E HA -0.053 4.304 4.350 0.011 0.000 0.191 140 E C 1.914 178.596 176.600 0.136 0.000 0.982 140 E CA 0.911 57.369 56.400 0.097 0.000 0.823 140 E CB 0.002 29.734 29.700 0.053 0.000 0.766 140 E HN 0.394 nan 8.360 nan 0.000 0.468 141 V N 1.063 121.014 119.914 0.062 0.000 2.307 141 V HA -0.225 3.902 4.120 0.011 0.000 0.245 141 V C 2.398 178.550 176.094 0.097 0.000 1.045 141 V CA 1.699 64.033 62.300 0.057 0.000 1.024 141 V CB -0.576 31.258 31.823 0.019 0.000 0.651 141 V HN 0.335 nan 8.190 nan 0.000 0.449 142 A N -0.470 122.394 122.820 0.074 0.000 1.940 142 A HA -0.276 4.050 4.320 0.011 0.000 0.219 142 A C 2.155 179.790 177.584 0.085 0.000 1.176 142 A CA 2.093 54.171 52.037 0.068 0.000 0.631 142 A CB -0.435 18.592 19.000 0.046 0.000 0.814 142 A HN 0.655 nan 8.150 nan 0.000 0.446 143 E N -1.257 119.003 120.200 0.101 0.000 2.046 143 E HA -0.145 4.212 4.350 0.011 0.000 0.190 143 E C 1.944 178.581 176.600 0.062 0.000 0.982 143 E CA 0.980 57.418 56.400 0.064 0.000 0.800 143 E CB -0.309 29.411 29.700 0.033 0.000 0.756 143 E HN 0.758 nan 8.360 nan 0.000 0.449 144 H N 0.056 119.152 119.070 0.043 0.000 2.387 144 H HA -0.081 4.482 4.556 0.011 0.000 0.299 144 H C 2.364 177.789 175.328 0.162 0.000 1.090 144 H CA 1.029 57.128 56.048 0.085 0.000 1.332 144 H CB 0.115 29.896 29.762 0.030 0.000 1.386 144 H HN 0.030 nan 8.280 nan 0.000 0.516 145 V N 1.194 121.233 119.914 0.209 0.000 2.287 145 V HA -0.295 3.831 4.120 0.011 0.000 0.248 145 V C 2.483 178.641 176.094 0.106 0.000 1.053 145 V CA 1.823 64.204 62.300 0.135 0.000 1.027 145 V CB -0.539 31.337 31.823 0.088 0.000 0.646 145 V HN 0.371 nan 8.190 nan 0.000 0.447 146 Q N -1.528 118.329 119.800 0.095 0.000 2.135 146 Q HA -0.180 4.167 4.340 0.011 0.000 0.204 146 Q C 1.195 177.240 176.000 0.075 0.000 0.981 146 Q CA 1.786 57.628 55.803 0.065 0.000 0.856 146 Q CB -0.189 28.582 28.738 0.055 0.000 0.902 146 Q HN 0.775 nan 8.270 nan 0.000 0.425 150 E N 0.258 120.367 120.200 -0.151 0.000 2.170 150 E HA 0.017 4.373 4.350 0.011 0.000 0.191 150 E C 1.751 178.228 176.600 -0.206 0.000 0.981 150 E CA 1.160 57.466 56.400 -0.157 0.000 0.830 150 E CB 0.104 29.715 29.700 -0.149 0.000 0.775 150 E HN 0.389 nan 8.360 nan 0.000 0.470 151 V N 1.961 121.677 119.914 -0.331 0.000 2.244 151 V HA -0.266 3.861 4.120 0.011 0.000 0.244 151 V C 2.274 178.279 176.094 -0.149 0.000 1.042 151 V CA 1.198 63.332 62.300 -0.277 0.000 1.006 151 V CB -0.414 31.184 31.823 -0.375 0.000 0.641 151 V HN 0.250 nan 8.190 nan 0.000 0.446 152 I N 0.258 120.752 120.570 -0.126 0.000 2.093 152 I HA -0.373 3.804 4.170 0.011 0.000 0.239 152 I C 2.538 178.618 176.117 -0.062 0.000 1.026 152 I CA 2.309 63.565 61.300 -0.074 0.000 1.295 152 I CB -1.425 36.541 38.000 -0.056 0.000 1.007 152 I HN 0.518 nan 8.210 nan 0.000 0.401 153 E N 0.607 120.768 120.200 -0.064 0.000 2.048 153 E HA -0.277 4.080 4.350 0.011 0.000 0.202 153 E C 2.412 178.984 176.600 -0.046 0.000 1.021 153 E CA 1.824 58.195 56.400 -0.048 0.000 0.825 153 E CB -0.032 29.640 29.700 -0.048 0.000 0.756 153 E HN 0.357 nan 8.360 nan 0.000 0.454 154 R N -0.086 120.380 120.500 -0.057 0.000 2.122 154 R HA -0.190 4.156 4.340 0.011 0.000 0.236 154 R C 1.724 178.002 176.300 -0.036 0.000 1.129 154 R CA 1.667 57.739 56.100 -0.047 0.000 0.925 154 R CB -0.960 29.306 30.300 -0.057 0.000 0.850 154 R HN 0.232 nan 8.270 nan 0.000 0.431 155 L N 1.309 122.508 121.223 -0.039 0.000 2.679 155 L HA 0.166 4.513 4.340 0.011 0.000 0.241 155 L C 0.173 177.029 176.870 -0.024 0.000 1.441 155 L CA 0.075 54.898 54.840 -0.028 0.000 1.181 155 L CB -0.435 41.607 42.059 -0.027 0.000 1.451 155 L HN -0.068 nan 8.230 nan 0.000 0.446 156 S N 0.000 115.687 115.700 -0.022 0.000 2.498 156 S HA 0.000 4.477 4.470 0.011 0.000 0.327 156 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 156 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 156 S HN 0.000 nan 8.310 nan 0.000 0.517