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 3cqx_1_C DATA FIRST_RESID 108 DATA SEQUENCE ESLKHATRII DEVVSKFLDD LGNAKSHLMS LYSACSSEVP PGPVDQKFQS DATA SEQUENCE IVIGCALEDQ KKIKRRLETL LRNIDNSDKA I 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 108 E HA 0.000 nan 4.350 nan 0.000 0.291 108 E C 0.000 176.647 176.600 0.078 0.000 1.382 108 E CA 0.000 56.423 56.400 0.039 0.000 0.976 108 E CB 0.000 29.721 29.700 0.034 0.000 0.812 109 S N 2.164 117.905 115.700 0.068 0.000 2.345 109 S HA -0.004 4.509 4.470 0.072 0.000 0.220 109 S C 2.023 176.663 174.600 0.067 0.000 1.031 109 S CA 1.286 59.530 58.200 0.073 0.000 0.996 109 S CB -0.242 62.978 63.200 0.033 0.000 0.882 109 S HN 0.190 nan 8.310 nan 0.000 0.445 110 L N 1.393 122.642 121.223 0.043 0.000 2.012 110 L HA -0.173 4.211 4.340 0.072 0.000 0.210 110 L C 2.492 179.393 176.870 0.050 0.000 1.073 110 L CA 1.521 56.382 54.840 0.034 0.000 0.748 110 L CB -0.263 41.809 42.059 0.022 0.000 0.891 110 L HN 0.181 nan 8.230 nan 0.000 0.431 111 K N -0.724 119.709 120.400 0.056 0.000 2.103 111 K HA -0.262 4.102 4.320 0.072 0.000 0.207 111 K C 1.950 178.611 176.600 0.101 0.000 1.048 111 K CA 1.766 58.086 56.287 0.056 0.000 0.930 111 K CB -0.484 32.035 32.500 0.033 0.000 0.716 111 K HN 0.598 nan 8.250 nan 0.000 0.444 112 H N -0.696 118.374 119.070 0.001 0.000 2.363 112 H HA -0.014 4.585 4.556 0.072 0.000 0.301 112 H C 1.780 177.109 175.328 0.001 0.000 1.074 112 H CA 1.009 57.057 56.048 0.001 0.000 1.354 112 H CB 0.306 30.068 29.762 0.000 0.000 1.397 112 H HN 0.216 nan 8.280 nan 0.000 0.516 113 A N -0.134 122.742 122.820 0.093 0.000 1.902 113 A HA -0.155 4.208 4.320 0.072 0.000 0.217 113 A C 2.400 180.005 177.584 0.034 0.000 1.181 113 A CA 1.940 53.980 52.037 0.006 0.000 0.623 113 A CB -0.893 18.099 19.000 -0.014 0.000 0.818 113 A HN 0.486 nan 8.150 nan 0.000 0.443 114 T N -0.848 113.735 114.554 0.048 0.000 2.821 114 T HA -0.127 4.267 4.350 0.072 0.000 0.267 114 T C 2.039 176.767 174.700 0.047 0.000 1.046 114 T CA 1.471 63.594 62.100 0.038 0.000 1.139 114 T CB -0.202 68.685 68.868 0.033 0.000 0.871 114 T HN 0.567 nan 8.240 nan 0.000 0.454 115 R N 0.551 121.094 120.500 0.072 0.000 2.115 115 R HA 0.063 4.447 4.340 0.072 0.000 0.230 115 R C 2.245 178.589 176.300 0.074 0.000 1.111 115 R CA 1.040 57.181 56.100 0.069 0.000 0.976 115 R CB -0.320 30.023 30.300 0.073 0.000 0.870 115 R HN 0.392 nan 8.270 nan 0.000 0.445 116 I N 0.245 120.869 120.570 0.090 0.000 2.439 116 I HA -0.223 3.991 4.170 0.072 0.000 0.251 116 I C 1.934 178.071 176.117 0.033 0.000 1.139 116 I CA 0.984 62.321 61.300 0.062 0.000 1.438 116 I CB -0.035 37.988 38.000 0.037 0.000 1.085 116 I HN 0.214 nan 8.210 nan 0.000 0.427 117 I N 0.340 120.926 120.570 0.026 0.000 2.406 117 I HA -0.208 4.005 4.170 0.072 0.000 0.249 117 I C 1.873 178.004 176.117 0.023 0.000 1.122 117 I CA 1.013 62.322 61.300 0.015 0.000 1.431 117 I CB -0.399 37.605 38.000 0.007 0.000 1.087 117 I HN 0.167 nan 8.210 nan 0.000 0.424 118 D N 1.083 121.500 120.400 0.029 0.000 2.218 118 D HA -0.168 4.516 4.640 0.072 0.000 0.204 118 D C 1.964 178.287 176.300 0.038 0.000 0.976 118 D CA 1.144 55.164 54.000 0.033 0.000 0.853 118 D CB -0.074 40.744 40.800 0.030 0.000 0.939 118 D HN 0.463 nan 8.370 nan 0.000 0.481 119 E N 0.032 120.255 120.200 0.038 0.000 2.158 119 E HA -0.057 4.336 4.350 0.072 0.000 0.191 119 E C 2.240 178.868 176.600 0.047 0.000 0.982 119 E CA 0.238 56.662 56.400 0.039 0.000 0.823 119 E CB 0.351 30.073 29.700 0.037 0.000 0.766 119 E HN 0.086 nan 8.360 nan 0.000 0.468 120 V N 0.877 120.816 119.914 0.042 0.000 2.379 120 V HA -0.197 3.967 4.120 0.072 0.000 0.245 120 V C 2.297 178.439 176.094 0.080 0.000 1.044 120 V CA 1.113 63.440 62.300 0.045 0.000 1.036 120 V CB -0.239 31.593 31.823 0.014 0.000 0.664 120 V HN 0.116 nan 8.190 nan 0.000 0.453 121 V N -0.411 119.547 119.914 0.073 0.000 2.295 121 V HA -0.256 3.908 4.120 0.072 0.000 0.246 121 V C 2.676 178.859 176.094 0.149 0.000 1.049 121 V CA 2.380 64.751 62.300 0.118 0.000 1.024 121 V CB -0.682 31.187 31.823 0.077 0.000 0.648 121 V HN 0.599 nan 8.190 nan 0.000 0.447 122 S N -0.244 115.510 115.700 0.091 0.000 2.359 122 S HA -0.302 4.211 4.470 0.072 0.000 0.224 122 S C 2.118 176.759 174.600 0.069 0.000 1.035 122 S CA 2.331 60.571 58.200 0.066 0.000 1.018 122 S CB -0.295 62.930 63.200 0.043 0.000 0.876 122 S HN 0.551 nan 8.310 nan 0.000 0.448 123 K N 0.553 121.003 120.400 0.083 0.000 2.063 123 K HA -0.099 4.264 4.320 0.072 0.000 0.208 123 K C 1.757 178.421 176.600 0.108 0.000 1.048 123 K CA 1.871 58.206 56.287 0.079 0.000 0.928 123 K CB -0.931 31.618 32.500 0.081 0.000 0.713 123 K HN 0.445 nan 8.250 nan 0.000 0.442 124 F N 0.878 120.830 119.950 0.004 0.000 2.146 124 F HA -0.021 4.549 4.527 0.072 0.000 0.298 124 F C 1.513 177.315 175.800 0.003 0.000 1.096 124 F CA 1.348 59.350 58.000 0.003 0.000 1.275 124 F CB -0.194 38.806 39.000 0.001 0.000 1.008 124 F HN -0.003 nan 8.300 nan 0.000 0.480 125 L N -0.125 121.064 121.223 -0.056 0.000 2.131 125 L HA -0.207 4.176 4.340 0.072 0.000 0.210 125 L C 1.863 178.637 176.870 -0.160 0.000 1.092 125 L CA 1.421 56.170 54.840 -0.151 0.000 0.759 125 L CB -0.793 41.257 42.059 -0.014 0.000 0.903 125 L HN 0.071 nan 8.230 nan 0.000 0.435 126 D N -0.209 120.134 120.400 -0.095 0.000 2.149 126 D HA -0.154 4.530 4.640 0.072 0.000 0.201 126 D C 1.811 178.050 176.300 -0.102 0.000 0.972 126 D CA 0.940 54.897 54.000 -0.072 0.000 0.835 126 D CB -0.036 40.747 40.800 -0.027 0.000 0.966 126 D HN 0.223 nan 8.370 nan 0.000 0.476 127 D N -0.091 120.224 120.400 -0.142 0.000 2.183 127 D HA -0.058 4.626 4.640 0.072 0.000 0.203 127 D C 2.211 178.381 176.300 -0.216 0.000 0.969 127 D CA 0.242 54.156 54.000 -0.143 0.000 0.842 127 D CB -0.112 40.622 40.800 -0.111 0.000 0.957 127 D HN 0.226 nan 8.370 nan 0.000 0.484 128 L N 0.739 121.735 121.223 -0.378 0.000 2.046 128 L HA -0.096 4.287 4.340 0.072 0.000 0.208 128 L C 2.506 179.271 176.870 -0.174 0.000 1.077 128 L CA 1.428 56.062 54.840 -0.343 0.000 0.747 128 L CB -0.544 41.259 42.059 -0.426 0.000 0.896 128 L HN 0.090 nan 8.230 nan 0.000 0.432 129 G N -0.524 108.190 108.800 -0.144 0.000 2.422 129 G HA2 -0.358 3.645 3.960 0.072 0.000 0.218 129 G HA3 -0.358 3.645 3.960 0.072 0.000 0.218 129 G C 1.317 176.181 174.900 -0.060 0.000 1.146 129 G CA 1.128 46.175 45.100 -0.089 0.000 0.769 129 G HN 0.389 nan 8.290 nan 0.000 0.547 130 N N 0.918 119.593 118.700 -0.042 0.000 2.106 130 N HA 0.014 4.797 4.740 0.072 0.000 0.188 130 N C 2.418 177.990 175.510 0.103 0.000 1.029 130 N CA 1.674 54.740 53.050 0.028 0.000 0.848 130 N CB -0.367 38.153 38.487 0.056 0.000 1.007 130 N HN 0.230 nan 8.380 nan 0.000 0.423 131 A N 0.689 123.531 122.820 0.036 0.000 1.908 131 A HA -0.197 4.167 4.320 0.072 0.000 0.218 131 A C 2.142 179.743 177.584 0.029 0.000 1.181 131 A CA 1.728 53.787 52.037 0.036 0.000 0.627 131 A CB -0.759 18.221 19.000 -0.032 0.000 0.818 131 A HN 0.442 nan 8.150 nan 0.000 0.445 132 K N 0.291 120.679 120.400 -0.020 0.000 2.032 132 K HA -0.184 4.180 4.320 0.072 0.000 0.209 132 K C 2.360 178.942 176.600 -0.030 0.000 1.048 132 K CA 2.021 58.288 56.287 -0.033 0.000 0.927 132 K CB -0.259 32.209 32.500 -0.054 0.000 0.712 132 K HN 0.609 nan 8.250 nan 0.000 0.441 133 S N 0.032 115.699 115.700 -0.055 0.000 2.382 133 S HA -0.198 4.315 4.470 0.072 0.000 0.228 133 S C 1.949 176.474 174.600 -0.124 0.000 1.027 133 S CA 1.014 59.151 58.200 -0.104 0.000 0.991 133 S CB -0.670 62.432 63.200 -0.163 0.000 0.823 133 S HN 0.398 nan 8.310 nan 0.000 0.469 134 H N 1.522 120.563 119.070 -0.049 0.000 2.357 134 H HA 0.139 4.737 4.556 0.070 0.000 0.301 134 H C 2.191 177.473 175.328 -0.077 0.000 1.082 134 H CA 1.613 57.625 56.048 -0.061 0.000 1.342 134 H CB -0.333 29.390 29.762 -0.065 0.000 1.389 134 H HN 0.386 nan 8.280 nan 0.000 0.511 135 L N -0.075 121.180 121.223 0.053 0.000 2.141 135 L HA -0.175 4.209 4.340 0.072 0.000 0.209 135 L C 2.550 179.435 176.870 0.025 0.000 1.094 135 L CA 0.502 55.343 54.840 0.002 0.000 0.763 135 L CB -0.243 41.812 42.059 -0.008 0.000 0.908 135 L HN 0.199 nan 8.230 nan 0.000 0.437 136 M N -0.192 119.423 119.600 0.025 0.000 2.159 136 M HA -0.143 4.380 4.480 0.072 0.000 0.263 136 M C 2.679 179.029 176.300 0.084 0.000 1.063 136 M CA 1.967 57.308 55.300 0.068 0.000 1.110 136 M CB -1.144 31.470 32.600 0.024 0.000 1.374 136 M HN 0.390 nan 8.290 nan 0.000 0.411 137 S N -0.158 115.556 115.700 0.023 0.000 2.423 137 S HA -0.034 4.479 4.470 0.072 0.000 0.231 137 S C 1.949 176.561 174.600 0.020 0.000 1.014 137 S CA 0.742 58.953 58.200 0.017 0.000 0.965 137 S CB -0.642 62.552 63.200 -0.010 0.000 0.785 137 S HN 0.500 nan 8.310 nan 0.000 0.495 138 L N -0.849 120.347 121.223 -0.045 0.000 2.162 138 L HA 0.130 4.514 4.340 0.072 0.000 0.205 138 L C 2.594 179.518 176.870 0.089 0.000 1.086 138 L CA 1.243 55.976 54.840 -0.178 0.000 0.778 138 L CB -0.693 41.010 42.059 -0.594 0.000 0.928 138 L HN 0.292 nan 8.230 nan 0.000 0.446 139 Y N 0.911 121.217 120.300 0.009 0.000 2.200 139 Y HA -0.212 4.354 4.550 0.027 0.000 0.290 139 Y C 2.692 178.637 175.900 0.075 0.000 1.137 139 Y CA 1.558 59.694 58.100 0.058 0.000 1.163 139 Y CB -0.158 38.315 38.460 0.022 0.000 0.988 139 Y HN 0.023 nan 8.280 nan 0.000 0.518 140 S N 0.255 115.952 115.700 -0.005 0.000 2.442 140 S HA -0.143 4.370 4.470 0.072 0.000 0.236 140 S C 2.142 176.692 174.600 -0.084 0.000 1.007 140 S CA 0.815 58.971 58.200 -0.073 0.000 0.965 140 S CB -0.611 62.614 63.200 0.041 0.000 0.773 140 S HN 0.628 nan 8.310 nan 0.000 0.504 141 A N -0.122 122.703 122.820 0.009 0.000 2.067 141 A HA -0.070 4.294 4.320 0.072 0.000 0.219 141 A C 2.082 179.648 177.584 -0.030 0.000 1.158 141 A CA 1.041 53.110 52.037 0.053 0.000 0.661 141 A CB -0.743 18.404 19.000 0.245 0.000 0.801 141 A HN 0.637 nan 8.150 nan 0.000 0.452 142 C N -1.096 118.139 119.300 -0.110 0.000 2.590 142 C HA 0.255 4.759 4.460 0.072 0.000 0.272 142 C C 1.662 176.508 174.990 -0.241 0.000 1.338 142 C CA 0.051 58.972 59.018 -0.162 0.000 1.746 142 C CB -1.053 26.601 27.740 -0.144 0.000 2.020 142 C HN 0.529 nan 8.230 nan 0.000 0.531 143 S N 1.407 116.894 115.700 -0.354 0.000 2.592 143 S HA 0.185 4.698 4.470 0.072 0.000 0.271 143 S C 1.128 175.655 174.600 -0.121 0.000 1.326 143 S CA 0.145 58.180 58.200 -0.274 0.000 1.024 143 S CB 0.665 63.678 63.200 -0.311 0.000 0.921 143 S HN 0.584 nan 8.310 nan 0.000 0.527 144 S N 2.171 117.829 115.700 -0.071 0.000 2.577 144 S HA 0.269 4.782 4.470 0.072 0.000 0.219 144 S C 0.126 174.714 174.600 -0.021 0.000 0.962 144 S CA -0.473 57.704 58.200 -0.038 0.000 0.921 144 S CB -0.100 63.086 63.200 -0.023 0.000 0.789 144 S HN 0.668 nan 8.310 nan 0.000 0.497 145 E N 1.451 121.639 120.200 -0.019 0.000 2.283 145 E HA 0.373 4.767 4.350 0.072 0.000 0.267 145 E C -0.399 176.200 176.600 -0.002 0.000 1.045 145 E CA -0.713 55.688 56.400 0.002 0.000 0.884 145 E CB 1.660 31.375 29.700 0.025 0.000 1.106 145 E HN 0.050 nan 8.360 nan 0.000 0.408 146 V N 3.555 123.471 119.914 0.005 0.000 2.529 146 V HA 0.053 4.217 4.120 0.072 0.000 0.292 146 V C -1.993 174.106 176.094 0.010 0.000 1.028 146 V CA -1.163 61.140 62.300 0.004 0.000 1.074 146 V CB 0.114 31.940 31.823 0.005 0.000 0.958 146 V HN 0.486 nan 8.190 nan 0.000 0.481 147 P HA 0.075 nan 4.420 nan 0.000 0.261 147 P C -1.693 175.618 177.300 0.019 0.000 1.183 147 P CA -0.643 62.466 63.100 0.015 0.000 0.761 147 P CB 0.128 31.834 31.700 0.010 0.000 0.785 148 P HA 0.079 nan 4.420 nan 0.000 0.226 148 P C 0.553 177.862 177.300 0.015 0.000 1.161 148 P CA 0.848 63.961 63.100 0.022 0.000 0.804 148 P CB 0.603 32.321 31.700 0.030 0.000 0.829 149 G N 0.187 108.998 108.800 0.018 0.000 3.176 149 G HA2 0.566 4.569 3.960 0.072 0.000 0.272 149 G HA3 0.566 4.569 3.960 0.072 0.000 0.272 149 G C -2.958 171.947 174.900 0.008 0.000 1.349 149 G CA -1.343 43.762 45.100 0.008 0.000 0.953 149 G HN -0.126 nan 8.290 nan 0.000 0.559 150 P HA 0.347 nan 4.420 nan 0.000 0.267 150 P C -0.752 176.556 177.300 0.013 0.000 1.200 150 P CA -0.205 62.895 63.100 0.000 0.000 0.772 150 P CB 1.202 32.894 31.700 -0.014 0.000 0.855 151 V N 2.941 122.868 119.914 0.021 0.000 2.407 151 V HA 0.129 4.292 4.120 0.072 0.000 0.291 151 V C 0.122 176.248 176.094 0.053 0.000 1.018 151 V CA -0.639 61.684 62.300 0.038 0.000 0.842 151 V CB 1.506 33.349 31.823 0.033 0.000 0.996 151 V HN 0.559 nan 8.190 nan 0.000 0.426 152 D N 4.623 125.068 120.400 0.076 0.000 2.356 152 D HA 0.004 4.688 4.640 0.072 0.000 0.272 152 D C 1.225 177.599 176.300 0.123 0.000 1.337 152 D CA 0.186 54.245 54.000 0.098 0.000 0.970 152 D CB 1.070 41.939 40.800 0.114 0.000 1.092 152 D HN 0.513 nan 8.370 nan 0.000 0.516 153 Q N 3.496 123.343 119.800 0.078 0.000 2.135 153 Q HA -0.206 4.177 4.340 0.072 0.000 0.204 153 Q C 1.745 177.783 176.000 0.063 0.000 0.981 153 Q CA 1.110 56.948 55.803 0.058 0.000 0.856 153 Q CB -0.063 28.696 28.738 0.035 0.000 0.902 153 Q HN 0.586 nan 8.270 nan 0.000 0.425 154 K N 0.045 120.494 120.400 0.081 0.000 2.026 154 K HA -0.161 4.203 4.320 0.072 0.000 0.208 154 K C 2.000 178.661 176.600 0.102 0.000 1.048 154 K CA 1.032 57.365 56.287 0.077 0.000 0.929 154 K CB -0.245 32.306 32.500 0.085 0.000 0.713 154 K HN 0.054 nan 8.250 nan 0.000 0.439 155 F N 2.200 122.153 119.950 0.006 0.000 2.134 155 F HA -0.215 4.341 4.527 0.049 0.000 0.299 155 F C 2.536 178.334 175.800 -0.004 0.000 1.097 155 F CA 1.982 59.984 58.000 0.005 0.000 1.264 155 F CB -0.415 38.593 39.000 0.012 0.000 1.001 155 F HN 0.209 nan 8.300 nan 0.000 0.479 156 Q N -0.282 119.534 119.800 0.027 0.000 2.096 156 Q HA -0.204 4.179 4.340 0.072 0.000 0.204 156 Q C 2.299 178.218 176.000 -0.134 0.000 0.982 156 Q CA 2.299 58.056 55.803 -0.076 0.000 0.850 156 Q CB -0.267 28.473 28.738 0.003 0.000 0.901 156 Q HN 0.412 nan 8.270 nan 0.000 0.422 157 S N 0.423 116.074 115.700 -0.082 0.000 2.359 157 S HA -0.157 4.356 4.470 0.072 0.000 0.224 157 S C 1.851 176.378 174.600 -0.121 0.000 1.035 157 S CA 1.401 59.554 58.200 -0.078 0.000 1.018 157 S CB -0.296 62.880 63.200 -0.040 0.000 0.876 157 S HN 0.381 nan 8.310 nan 0.000 0.448 158 I N 1.651 122.125 120.570 -0.160 0.000 2.163 158 I HA -0.192 4.022 4.170 0.072 0.000 0.243 158 I C 2.458 178.417 176.117 -0.264 0.000 1.085 158 I CA 1.347 62.533 61.300 -0.190 0.000 1.347 158 I CB -0.635 37.253 38.000 -0.186 0.000 1.044 158 I HN 0.262 nan 8.210 nan 0.000 0.408 159 V N -1.038 118.611 119.914 -0.443 0.000 2.427 159 V HA -0.202 3.961 4.120 0.072 0.000 0.248 159 V C 2.348 178.315 176.094 -0.211 0.000 1.051 159 V CA 1.390 63.458 62.300 -0.388 0.000 1.048 159 V CB -0.830 30.671 31.823 -0.538 0.000 0.666 159 V HN 0.288 nan 8.190 nan 0.000 0.456 160 I N 2.479 122.943 120.570 -0.177 0.000 2.567 160 I HA -0.018 4.196 4.170 0.072 0.000 0.257 160 I C 2.268 178.332 176.117 -0.089 0.000 1.184 160 I CA 1.501 62.735 61.300 -0.111 0.000 1.451 160 I CB -0.733 37.214 38.000 -0.088 0.000 1.089 160 I HN 0.389 nan 8.210 nan 0.000 0.441 161 G N -0.967 107.773 108.800 -0.100 0.000 2.623 161 G HA2 -0.066 3.937 3.960 0.072 0.000 0.214 161 G HA3 -0.066 3.937 3.960 0.072 0.000 0.214 161 G C 0.790 175.651 174.900 -0.065 0.000 1.138 161 G CA 0.089 45.145 45.100 -0.073 0.000 0.794 161 G HN 0.367 nan 8.290 nan 0.000 0.535 162 C N 0.699 119.952 119.300 -0.079 0.000 2.649 162 C HA 0.663 5.167 4.460 0.072 0.000 0.377 162 C C 1.383 176.347 174.990 -0.044 0.000 1.321 162 C CA -0.849 58.134 59.018 -0.059 0.000 2.368 162 C CB 0.641 28.341 27.740 -0.067 0.000 2.597 162 C HN 0.573 nan 8.230 nan 0.000 0.678 163 A N 0.894 123.695 122.820 -0.031 0.000 2.406 163 A HA 0.337 4.700 4.320 0.072 0.000 0.243 163 A C 1.133 178.703 177.584 -0.022 0.000 1.082 163 A CA -0.335 51.688 52.037 -0.023 0.000 0.786 163 A CB -0.089 18.902 19.000 -0.015 0.000 1.029 163 A HN 0.943 nan 8.150 nan 0.000 0.495 164 L N 0.967 122.179 121.223 -0.018 0.000 1.991 164 L HA -0.279 4.105 4.340 0.072 0.000 0.221 164 L C 2.631 179.495 176.870 -0.011 0.000 1.079 164 L CA 3.044 57.874 54.840 -0.016 0.000 0.778 164 L CB -0.822 41.230 42.059 -0.012 0.000 0.893 164 L HN 0.953 nan 8.230 nan 0.000 0.437 165 E N -1.924 118.273 120.200 -0.006 0.000 2.204 165 E HA -0.240 4.153 4.350 0.072 0.000 0.195 165 E C 1.501 178.103 176.600 0.003 0.000 0.990 165 E CA 1.479 57.879 56.400 0.000 0.000 0.821 165 E CB -0.536 29.166 29.700 0.003 0.000 0.750 165 E HN 0.554 nan 8.360 nan 0.000 0.477 166 D N 0.842 121.241 120.400 -0.003 0.000 2.224 166 D HA -0.099 4.585 4.640 0.072 0.000 0.205 166 D C 1.895 178.193 176.300 -0.003 0.000 0.965 166 D CA 0.890 54.889 54.000 -0.001 0.000 0.852 166 D CB 0.031 40.827 40.800 -0.008 0.000 0.947 166 D HN 0.269 nan 8.370 nan 0.000 0.494 167 Q N 0.156 119.947 119.800 -0.015 0.000 2.079 167 Q HA -0.094 4.290 4.340 0.072 0.000 0.200 167 Q C 1.865 177.867 176.000 0.003 0.000 0.974 167 Q CA 0.992 56.781 55.803 -0.023 0.000 0.840 167 Q CB 0.106 28.821 28.738 -0.037 0.000 0.898 167 Q HN 0.230 nan 8.270 nan 0.000 0.430 168 K N 0.618 121.023 120.400 0.008 0.000 2.057 168 K HA -0.125 4.238 4.320 0.072 0.000 0.206 168 K C 2.009 178.632 176.600 0.039 0.000 1.050 168 K CA 1.070 57.370 56.287 0.023 0.000 0.935 168 K CB 0.013 32.524 32.500 0.018 0.000 0.715 168 K HN 0.048 nan 8.250 nan 0.000 0.439 169 K N 0.913 121.334 120.400 0.034 0.000 2.002 169 K HA -0.110 4.254 4.320 0.072 0.000 0.209 169 K C 2.130 178.769 176.600 0.064 0.000 1.048 169 K CA 1.442 57.754 56.287 0.043 0.000 0.930 169 K CB -0.232 32.288 32.500 0.034 0.000 0.714 169 K HN 0.075 nan 8.250 nan 0.000 0.438 170 I N 1.337 121.948 120.570 0.070 0.000 2.151 170 I HA -0.344 3.869 4.170 0.072 0.000 0.243 170 I C 2.591 178.794 176.117 0.145 0.000 1.080 170 I CA 1.367 62.735 61.300 0.114 0.000 1.339 170 I CB -0.254 37.816 38.000 0.116 0.000 1.039 170 I HN 0.189 nan 8.210 nan 0.000 0.409 171 K N 0.690 121.163 120.400 0.122 0.000 2.026 171 K HA -0.187 4.177 4.320 0.072 0.000 0.208 171 K C 2.435 179.149 176.600 0.190 0.000 1.048 171 K CA 1.235 57.620 56.287 0.163 0.000 0.929 171 K CB 0.020 32.579 32.500 0.100 0.000 0.713 171 K HN 0.102 nan 8.250 nan 0.000 0.439 172 R N 0.537 121.111 120.500 0.123 0.000 2.081 172 R HA -0.127 4.256 4.340 0.072 0.000 0.235 172 R C 2.423 178.772 176.300 0.082 0.000 1.131 172 R CA 1.375 57.532 56.100 0.095 0.000 0.960 172 R CB -0.567 29.772 30.300 0.064 0.000 0.856 172 R HN 0.333 nan 8.270 nan 0.000 0.436 173 R N 0.530 121.079 120.500 0.082 0.000 2.083 173 R HA -0.151 4.232 4.340 0.072 0.000 0.237 173 R C 2.118 178.458 176.300 0.067 0.000 1.137 173 R CA 1.327 57.467 56.100 0.067 0.000 0.951 173 R CB -0.252 30.090 30.300 0.071 0.000 0.851 173 R HN 0.033 nan 8.270 nan 0.000 0.434 174 L N 1.652 122.941 121.223 0.110 0.000 2.046 174 L HA -0.143 4.241 4.340 0.072 0.000 0.208 174 L C 2.063 178.957 176.870 0.041 0.000 1.077 174 L CA 1.791 56.699 54.840 0.112 0.000 0.747 174 L CB -0.808 41.395 42.059 0.239 0.000 0.896 174 L HN 0.271 nan 8.230 nan 0.000 0.432 175 E N -1.599 118.626 120.200 0.042 0.000 2.077 175 E HA -0.184 4.209 4.350 0.072 0.000 0.193 175 E C 1.954 178.516 176.600 -0.063 0.000 0.989 175 E CA 1.671 58.019 56.400 -0.088 0.000 0.800 175 E CB -0.174 29.512 29.700 -0.025 0.000 0.746 175 E HN 0.456 nan 8.360 nan 0.000 0.452 176 T N 1.704 116.250 114.554 -0.013 0.000 2.746 176 T HA -0.106 4.288 4.350 0.072 0.000 0.267 176 T C 1.987 176.677 174.700 -0.017 0.000 1.039 176 T CA 0.765 62.859 62.100 -0.011 0.000 1.142 176 T CB -0.181 68.691 68.868 0.008 0.000 0.866 176 T HN 0.069 nan 8.240 nan 0.000 0.444 177 L N 0.395 121.611 121.223 -0.012 0.000 2.017 177 L HA -0.063 4.321 4.340 0.072 0.000 0.208 177 L C 2.471 179.320 176.870 -0.034 0.000 1.073 177 L CA 1.207 56.038 54.840 -0.014 0.000 0.745 177 L CB -0.592 41.463 42.059 -0.007 0.000 0.894 177 L HN 0.250 nan 8.230 nan 0.000 0.432 178 L N -0.707 120.480 121.223 -0.060 0.000 2.131 178 L HA -0.213 4.170 4.340 0.072 0.000 0.210 178 L C 2.794 179.620 176.870 -0.073 0.000 1.092 178 L CA 1.085 55.875 54.840 -0.084 0.000 0.759 178 L CB -0.422 41.546 42.059 -0.151 0.000 0.903 178 L HN 0.236 nan 8.230 nan 0.000 0.435 179 R N 0.012 120.473 120.500 -0.065 0.000 2.073 179 R HA -0.102 4.281 4.340 0.072 0.000 0.229 179 R C 2.105 178.388 176.300 -0.028 0.000 1.120 179 R CA 1.182 57.253 56.100 -0.048 0.000 0.967 179 R CB 0.017 30.292 30.300 -0.041 0.000 0.862 179 R HN 0.371 nan 8.270 nan 0.000 0.436 180 N N 0.680 119.369 118.700 -0.019 0.000 2.244 180 N HA -0.132 4.651 4.740 0.072 0.000 0.183 180 N C 1.794 177.303 175.510 -0.001 0.000 1.016 180 N CA 1.117 54.165 53.050 -0.004 0.000 0.866 180 N CB -0.067 38.422 38.487 0.004 0.000 0.980 180 N HN 0.303 nan 8.380 nan 0.000 0.430 181 I N 0.676 121.235 120.570 -0.017 0.000 2.252 181 I HA -0.235 3.978 4.170 0.072 0.000 0.245 181 I C 1.887 177.987 176.117 -0.030 0.000 1.102 181 I CA 1.164 62.448 61.300 -0.028 0.000 1.385 181 I CB -0.139 37.832 38.000 -0.047 0.000 1.064 181 I HN 0.014 nan 8.210 nan 0.000 0.414 182 D N 0.838 121.219 120.400 -0.031 0.000 2.117 182 D HA -0.168 4.516 4.640 0.072 0.000 0.198 182 D C 1.911 178.205 176.300 -0.010 0.000 0.982 182 D CA 1.131 55.114 54.000 -0.028 0.000 0.828 182 D CB 0.035 40.815 40.800 -0.034 0.000 0.967 182 D HN 0.123 nan 8.370 nan 0.000 0.464 183 N N -0.302 118.395 118.700 -0.004 0.000 2.166 183 N HA -0.091 4.692 4.740 0.072 0.000 0.186 183 N C 1.744 177.269 175.510 0.025 0.000 1.019 183 N CA 0.781 53.835 53.050 0.008 0.000 0.856 183 N CB -0.271 38.221 38.487 0.008 0.000 0.993 183 N HN 0.093 nan 8.380 nan 0.000 0.426 184 S N 0.354 116.076 115.700 0.037 0.000 2.406 184 S HA -0.101 4.412 4.470 0.072 0.000 0.228 184 S C 1.511 176.163 174.600 0.087 0.000 1.020 184 S CA 0.798 59.047 58.200 0.081 0.000 0.965 184 S CB -0.115 63.155 63.200 0.117 0.000 0.798 184 S HN 0.417 nan 8.310 nan 0.000 0.488 185 D N 2.052 122.472 120.400 0.034 0.000 2.084 185 D HA -0.139 4.545 4.640 0.072 0.000 0.196 185 D C 2.040 178.357 176.300 0.029 0.000 0.985 185 D CA 1.271 55.281 54.000 0.017 0.000 0.826 185 D CB -0.109 40.678 40.800 -0.022 0.000 0.978 185 D HN 0.478 nan 8.370 nan 0.000 0.456 186 K N -0.094 120.318 120.400 0.019 0.000 2.283 186 K HA 0.056 4.419 4.320 0.072 0.000 0.202 186 K C 1.712 178.327 176.600 0.025 0.000 1.048 186 K CA 1.174 57.471 56.287 0.017 0.000 0.948 186 K CB -0.064 32.441 32.500 0.008 0.000 0.742 186 K HN 0.099 nan 8.250 nan 0.000 0.458 187 A N 1.199 124.040 122.820 0.036 0.000 2.238 187 A HA 0.273 4.636 4.320 0.072 0.000 0.208 187 A C 0.721 178.333 177.584 0.046 0.000 1.177 187 A CA -0.060 51.998 52.037 0.036 0.000 0.804 187 A CB -0.272 18.750 19.000 0.036 0.000 0.823 187 A HN 0.267 nan 8.150 nan 0.000 0.482 188 I N 0.000 120.607 120.570 0.061 0.000 0.000 188 I HA 0.000 4.213 4.170 0.072 0.000 0.000 188 I CA 0.000 61.344 61.300 0.073 0.000 0.000 188 I CB 0.000 38.086 38.000 0.143 0.000 0.000 188 I HN 0.000 nan 8.210 nan 0.000 0.000