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 1mnm_1_C DATA FIRST_RESID 113 DATA SEQUENCE GLVFNVVTQD MINKSTKPYR GHRFTKENVR ILESWFAKNI ENPYLDTKGL DATA SEQUENCE ENLMKNTSLS RIQIKNWVSN RRRKEKT 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 113 G HA2 0.000 nan 3.960 nan 0.000 0.000 113 G HA3 0.000 3.960 3.960 -0.001 0.000 0.000 113 G C 0.000 174.970 174.900 0.116 0.000 0.000 113 G CA 0.000 45.153 45.100 0.089 0.000 0.000 114 L N 1.366 122.685 121.223 0.159 0.000 2.439 114 L HA 0.539 4.878 4.340 -0.001 0.000 0.269 114 L C 0.482 177.498 176.870 0.244 0.000 1.179 114 L CA -0.148 54.784 54.840 0.154 0.000 0.828 114 L CB 1.528 43.666 42.059 0.130 0.000 1.106 114 L HN 0.237 nan 8.230 nan 0.000 0.467 115 V N 4.145 124.123 119.914 0.106 0.000 2.407 115 V HA 0.349 4.468 4.120 -0.001 0.000 0.278 115 V C -0.280 175.851 176.094 0.062 0.000 1.037 115 V CA -0.470 61.919 62.300 0.148 0.000 0.900 115 V CB 0.834 32.693 31.823 0.059 0.000 0.983 115 V HN 0.360 nan 8.190 nan 0.000 0.459 116 F N 2.769 122.724 119.950 0.009 0.000 2.480 116 F HA 0.536 5.063 4.527 -0.000 0.000 0.329 116 F C 0.341 176.139 175.800 -0.002 0.000 1.091 116 F CA -1.036 56.963 58.000 -0.003 0.000 0.972 116 F CB 1.730 40.731 39.000 0.000 0.000 1.150 116 F HN 0.403 nan 8.300 nan 0.000 0.467 117 N N 1.489 120.258 118.700 0.116 0.000 2.804 117 N HA 0.299 5.038 4.740 -0.001 0.000 0.251 117 N C -1.340 174.195 175.510 0.041 0.000 1.250 117 N CA -0.180 52.898 53.050 0.045 0.000 0.820 117 N CB 1.711 40.171 38.487 -0.045 0.000 1.156 117 N HN 0.348 nan 8.380 nan 0.000 0.512 118 V N 2.236 122.194 119.914 0.074 0.000 2.432 118 V HA 0.434 4.554 4.120 -0.001 0.000 0.275 118 V C -0.512 175.594 176.094 0.021 0.000 1.043 118 V CA -0.361 61.972 62.300 0.055 0.000 0.925 118 V CB 0.898 32.767 31.823 0.076 0.000 0.985 118 V HN 0.218 nan 8.190 nan 0.000 0.466 119 V N 7.190 127.110 119.914 0.010 0.000 2.311 119 V HA 0.379 4.498 4.120 -0.001 0.000 0.275 119 V C 0.655 176.751 176.094 0.004 0.000 1.022 119 V CA -0.129 62.171 62.300 -0.000 0.000 0.830 119 V CB 1.140 32.958 31.823 -0.008 0.000 1.012 119 V HN 1.047 nan 8.190 nan 0.000 0.452 120 T N 1.092 115.648 114.554 0.004 0.000 2.788 120 T HA 0.140 4.489 4.350 -0.001 0.000 0.280 120 T C 1.011 175.712 174.700 0.001 0.000 0.984 120 T CA -0.164 61.938 62.100 0.003 0.000 0.972 120 T CB 1.038 69.907 68.868 0.001 0.000 1.039 120 T HN 0.581 nan 8.240 nan 0.000 0.530 121 Q N 0.103 119.903 119.800 0.000 0.000 2.291 121 Q HA -0.154 4.185 4.340 -0.001 0.000 0.206 121 Q C 1.091 177.091 176.000 -0.001 0.000 0.976 121 Q CA 1.790 57.593 55.803 -0.000 0.000 0.875 121 Q CB -0.403 28.335 28.738 -0.000 0.000 0.927 121 Q HN 0.915 nan 8.270 nan 0.000 0.450 122 D N -1.307 119.092 120.400 -0.002 0.000 2.338 122 D HA -0.094 4.545 4.640 -0.001 0.000 0.239 122 D C 0.559 176.857 176.300 -0.003 0.000 1.095 122 D CA 0.107 54.105 54.000 -0.003 0.000 0.888 122 D CB 0.142 40.940 40.800 -0.004 0.000 0.899 122 D HN 0.073 nan 8.370 nan 0.000 0.525 123 M N -0.762 118.836 119.600 -0.003 0.000 2.908 123 M HA -0.199 4.280 4.480 -0.001 0.000 0.191 123 M C -0.779 175.519 176.300 -0.004 0.000 0.619 123 M CA 0.535 55.833 55.300 -0.003 0.000 0.709 123 M CB -1.785 30.814 32.600 -0.002 0.000 2.554 123 M HN 0.293 nan 8.290 nan 0.000 0.356 124 I N 0.327 120.894 120.570 -0.004 0.000 2.428 124 I HA 0.276 4.445 4.170 -0.001 0.000 0.296 124 I C 0.913 177.028 176.117 -0.004 0.000 0.985 124 I CA -0.409 60.888 61.300 -0.004 0.000 1.260 124 I CB 1.541 39.538 38.000 -0.005 0.000 1.389 124 I HN 0.138 nan 8.210 nan 0.000 0.484 125 N N 4.504 123.202 118.700 -0.004 0.000 2.443 125 N HA 0.548 5.287 4.740 -0.001 0.000 0.295 125 N C -1.001 174.512 175.510 0.004 0.000 1.076 125 N CA -0.318 52.729 53.050 -0.005 0.000 0.919 125 N CB 1.696 40.170 38.487 -0.022 0.000 1.176 125 N HN 0.658 nan 8.380 nan 0.000 0.487 126 K N 0.754 121.162 120.400 0.013 0.000 2.668 126 K HA 0.376 4.696 4.320 -0.001 0.000 0.246 126 K C -0.650 175.977 176.600 0.044 0.000 0.976 126 K CA -0.834 55.467 56.287 0.023 0.000 0.902 126 K CB 0.290 32.798 32.500 0.013 0.000 1.172 126 K HN 0.733 nan 8.250 nan 0.000 0.452 127 S N -0.045 115.692 115.700 0.062 0.000 2.593 127 S HA 0.449 4.919 4.470 -0.001 0.000 0.297 127 S C 1.258 175.926 174.600 0.113 0.000 1.112 127 S CA 0.196 58.457 58.200 0.101 0.000 1.043 127 S CB 1.582 64.853 63.200 0.118 0.000 1.054 127 S HN 0.461 nan 8.310 nan 0.000 0.516 128 T N 1.792 116.431 114.554 0.142 0.000 2.699 128 T HA 0.069 4.418 4.350 -0.001 0.000 0.268 128 T C 0.908 175.683 174.700 0.125 0.000 1.036 128 T CA 2.250 64.427 62.100 0.128 0.000 1.147 128 T CB -0.632 68.341 68.868 0.175 0.000 0.862 128 T HN 1.119 nan 8.240 nan 0.000 0.446 129 K N 0.714 121.214 120.400 0.167 0.000 2.555 129 K HA 0.635 4.955 4.320 -0.001 0.000 0.279 129 K C -3.321 173.413 176.600 0.223 0.000 0.986 129 K CA -1.894 54.493 56.287 0.167 0.000 0.880 129 K CB 0.035 32.631 32.500 0.161 0.000 1.474 129 K HN -0.061 nan 8.250 nan 0.000 0.433 130 P HA 0.403 nan 4.420 nan 0.000 0.271 130 P C -1.357 176.067 177.300 0.207 0.000 1.216 130 P CA 0.010 63.237 63.100 0.212 0.000 0.771 130 P CB 0.157 31.948 31.700 0.152 0.000 0.864 131 Y N 1.133 121.480 120.300 0.078 0.000 2.545 131 Y HA 0.410 4.960 4.550 -0.000 0.000 0.348 131 Y C 0.566 176.357 175.900 -0.182 0.000 1.002 131 Y CA -1.110 56.926 58.100 -0.106 0.000 1.039 131 Y CB 1.946 40.229 38.460 -0.295 0.000 1.271 131 Y HN 0.159 nan 8.280 nan 0.000 0.467 132 R N 1.398 121.746 120.500 -0.254 0.000 2.522 132 R HA 0.295 4.635 4.340 -0.001 0.000 0.284 132 R C 0.701 176.966 176.300 -0.058 0.000 1.032 132 R CA 1.310 57.328 56.100 -0.137 0.000 1.049 132 R CB 0.005 30.196 30.300 -0.182 0.000 0.956 132 R HN 1.033 nan 8.270 nan 0.000 0.422 133 G N 2.063 110.842 108.800 -0.035 0.000 2.143 133 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.249 133 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.249 133 G C -0.279 174.706 174.900 0.142 0.000 0.981 133 G CA -0.176 44.934 45.100 0.015 0.000 0.665 133 G HN 0.799 nan 8.290 nan 0.000 0.528 134 H N 1.315 120.408 119.070 0.037 0.000 2.661 134 H HA 0.319 4.875 4.556 -0.001 0.000 0.290 134 H C 0.872 176.188 175.328 -0.019 0.000 1.082 134 H CA -1.378 54.696 56.048 0.043 0.000 1.234 134 H CB 0.568 30.398 29.762 0.114 0.000 1.387 134 H HN 0.122 nan 8.280 nan 0.000 0.476 135 R N 1.639 122.182 120.500 0.071 0.000 2.873 135 R HA -0.008 4.332 4.340 -0.001 0.000 0.267 135 R C -0.108 176.250 176.300 0.097 0.000 1.009 135 R CA 0.347 56.430 56.100 -0.028 0.000 1.152 135 R CB 0.166 30.477 30.300 0.017 0.000 1.047 135 R HN 0.327 nan 8.270 nan 0.000 0.470 136 F N -0.644 119.344 119.950 0.063 0.000 2.403 136 F HA 0.226 4.753 4.527 -0.000 0.000 0.326 136 F C 1.277 177.077 175.800 -0.001 0.000 1.099 136 F CA -1.077 56.934 58.000 0.018 0.000 1.036 136 F CB -0.072 38.916 39.000 -0.021 0.000 1.336 136 F HN 0.432 nan 8.300 nan 0.000 0.497 137 T N -2.401 112.265 114.554 0.187 0.000 2.899 137 T HA 0.377 4.727 4.350 -0.001 0.000 0.295 137 T C 0.948 175.689 174.700 0.069 0.000 1.033 137 T CA -0.124 62.025 62.100 0.082 0.000 1.084 137 T CB 0.949 69.832 68.868 0.025 0.000 0.979 137 T HN 0.733 nan 8.240 nan 0.000 0.532 138 K N 0.519 120.947 120.400 0.047 0.000 2.281 138 K HA 0.026 4.345 4.320 -0.001 0.000 0.203 138 K C 2.433 179.044 176.600 0.020 0.000 1.046 138 K CA 2.099 58.409 56.287 0.039 0.000 0.938 138 K CB -1.785 30.733 32.500 0.031 0.000 0.737 138 K HN 0.958 nan 8.250 nan 0.000 0.458 139 E N 1.327 121.530 120.200 0.004 0.000 2.033 139 E HA -0.142 4.207 4.350 -0.001 0.000 0.189 139 E C 2.040 178.613 176.600 -0.045 0.000 0.979 139 E CA 1.165 57.555 56.400 -0.016 0.000 0.802 139 E CB -0.854 28.833 29.700 -0.022 0.000 0.763 139 E HN 0.868 nan 8.360 nan 0.000 0.449 140 N N -0.016 118.644 118.700 -0.066 0.000 2.205 140 N HA -0.134 4.605 4.740 -0.001 0.000 0.186 140 N C 1.951 177.352 175.510 -0.182 0.000 1.015 140 N CA 1.299 54.261 53.050 -0.146 0.000 0.862 140 N CB -0.026 38.339 38.487 -0.203 0.000 0.986 140 N HN 0.283 nan 8.380 nan 0.000 0.429 141 V N 1.120 120.987 119.914 -0.078 0.000 2.427 141 V HA -0.198 3.922 4.120 -0.001 0.000 0.248 141 V C 2.825 178.872 176.094 -0.079 0.000 1.051 141 V CA 2.187 64.438 62.300 -0.082 0.000 1.048 141 V CB -0.871 31.000 31.823 0.079 0.000 0.666 141 V HN 0.447 nan 8.190 nan 0.000 0.456 142 R N 0.210 120.693 120.500 -0.029 0.000 2.096 142 R HA -0.058 4.281 4.340 -0.001 0.000 0.235 142 R C 2.026 178.318 176.300 -0.013 0.000 1.127 142 R CA 1.949 58.051 56.100 0.004 0.000 0.968 142 R CB -1.162 29.145 30.300 0.012 0.000 0.861 142 R HN 0.626 nan 8.270 nan 0.000 0.440 143 I N 0.408 120.939 120.570 -0.065 0.000 2.202 143 I HA -0.191 3.979 4.170 -0.001 0.000 0.242 143 I C 2.426 178.499 176.117 -0.074 0.000 1.091 143 I CA 1.260 62.525 61.300 -0.058 0.000 1.368 143 I CB -0.246 37.695 38.000 -0.098 0.000 1.058 143 I HN 0.189 nan 8.210 nan 0.000 0.410 144 L N 0.146 121.199 121.223 -0.285 0.000 2.141 144 L HA -0.147 4.192 4.340 -0.001 0.000 0.209 144 L C 2.597 179.372 176.870 -0.158 0.000 1.094 144 L CA 1.019 55.547 54.840 -0.520 0.000 0.763 144 L CB -0.518 40.650 42.059 -1.486 0.000 0.908 144 L HN 0.237 nan 8.230 nan 0.000 0.437 145 E N 0.022 120.222 120.200 0.000 0.000 2.107 145 E HA -0.136 4.214 4.350 -0.001 0.000 0.191 145 E C 2.421 179.216 176.600 0.325 0.000 0.982 145 E CA 1.484 58.077 56.400 0.320 0.000 0.809 145 E CB -0.084 29.764 29.700 0.246 0.000 0.756 145 E HN 0.528 nan 8.360 nan 0.000 0.459 146 S N 0.119 115.944 115.700 0.209 0.000 2.368 146 S HA -0.189 4.281 4.470 -0.001 0.000 0.225 146 S C 1.934 176.664 174.600 0.216 0.000 1.030 146 S CA 0.968 59.273 58.200 0.174 0.000 0.999 146 S CB -0.875 62.393 63.200 0.113 0.000 0.844 146 S HN 0.440 nan 8.310 nan 0.000 0.459 147 W N 1.389 122.750 121.300 0.101 0.000 2.354 147 W HA -0.062 4.597 4.660 -0.001 0.000 0.315 147 W C 1.975 178.594 176.519 0.166 0.000 1.206 147 W CA 1.290 58.699 57.345 0.108 0.000 1.290 147 W CB -0.663 28.854 29.460 0.095 0.000 1.152 147 W HN 0.277 nan 8.180 nan 0.000 0.489 148 F N 1.040 121.301 119.950 0.519 0.000 2.202 148 F HA -0.189 4.338 4.527 -0.000 0.000 0.301 148 F C 2.284 178.137 175.800 0.088 0.000 1.082 148 F CA 2.385 60.614 58.000 0.382 0.000 1.313 148 F CB -0.830 38.473 39.000 0.504 0.000 1.024 148 F HN -0.036 nan 8.300 nan 0.000 0.495 149 A N 0.214 123.161 122.820 0.212 0.000 1.873 149 A HA -0.131 4.189 4.320 -0.001 0.000 0.215 149 A C 2.345 179.878 177.584 -0.086 0.000 1.186 149 A CA 2.483 54.566 52.037 0.076 0.000 0.616 149 A CB -1.338 17.730 19.000 0.114 0.000 0.823 149 A HN 0.362 nan 8.150 nan 0.000 0.442 150 K N 0.436 120.752 120.400 -0.140 0.000 1.985 150 K HA -0.149 4.171 4.320 -0.001 0.000 0.210 150 K C 1.202 177.601 176.600 -0.336 0.000 1.047 150 K CA 1.777 57.935 56.287 -0.215 0.000 0.932 150 K CB -1.339 31.026 32.500 -0.226 0.000 0.716 150 K HN 0.680 nan 8.250 nan 0.000 0.439 151 N N 0.487 118.835 118.700 -0.586 0.000 2.484 151 N HA 0.177 4.917 4.740 -0.001 0.000 0.245 151 N C 0.889 176.075 175.510 -0.539 0.000 1.184 151 N CA 0.022 52.681 53.050 -0.651 0.000 0.884 151 N CB 0.258 38.028 38.487 -1.194 0.000 1.182 151 N HN 0.414 nan 8.380 nan 0.000 0.493 152 I N 0.728 121.046 120.570 -0.419 0.000 2.286 152 I HA -0.231 3.939 4.170 -0.001 0.000 0.248 152 I C 1.743 177.698 176.117 -0.269 0.000 1.115 152 I CA 1.610 62.662 61.300 -0.412 0.000 1.392 152 I CB 0.069 37.924 38.000 -0.242 0.000 1.065 152 I HN 0.247 nan 8.210 nan 0.000 0.418 153 E N 0.054 120.146 120.200 -0.180 0.000 2.153 153 E HA -0.181 4.169 4.350 -0.001 0.000 0.194 153 E C 0.761 177.329 176.600 -0.054 0.000 0.988 153 E CA 0.926 57.267 56.400 -0.098 0.000 0.811 153 E CB -0.133 29.519 29.700 -0.080 0.000 0.746 153 E HN 0.481 nan 8.360 nan 0.000 0.466 154 N N -0.304 118.355 118.700 -0.068 0.000 2.690 154 N HA 0.102 4.841 4.740 -0.001 0.000 0.255 154 N C -2.499 173.052 175.510 0.068 0.000 1.195 154 N CA -1.356 51.735 53.050 0.068 0.000 0.790 154 N CB 1.204 39.722 38.487 0.051 0.000 1.216 154 N HN -0.180 nan 8.380 nan 0.000 0.528 155 P HA -0.058 nan 4.420 nan 0.000 0.228 155 P C -0.576 176.839 177.300 0.190 0.000 1.151 155 P CA 0.893 63.949 63.100 -0.072 0.000 0.770 155 P CB -0.138 31.412 31.700 -0.251 0.000 0.786 156 Y N 0.770 121.201 120.300 0.218 0.000 2.584 156 Y HA 0.149 4.699 4.550 -0.000 0.000 0.351 156 Y C 1.103 177.197 175.900 0.324 0.000 1.030 156 Y CA -1.861 56.382 58.100 0.237 0.000 1.332 156 Y CB -0.949 37.590 38.460 0.132 0.000 1.148 156 Y HN -0.160 nan 8.280 nan 0.000 0.528 157 L N 1.757 123.244 121.223 0.440 0.000 2.483 157 L HA 0.306 4.645 4.340 -0.001 0.000 0.275 157 L C -0.053 176.971 176.870 0.256 0.000 1.220 157 L CA -0.942 54.125 54.840 0.377 0.000 0.833 157 L CB -0.019 42.017 42.059 -0.037 0.000 1.102 157 L HN 0.526 nan 8.230 nan 0.000 0.490 158 D N -0.711 119.837 120.400 0.246 0.000 2.506 158 D HA 0.404 5.043 4.640 -0.001 0.000 0.254 158 D C 0.767 177.132 176.300 0.108 0.000 1.089 158 D CA -0.509 53.585 54.000 0.158 0.000 1.050 158 D CB 0.217 41.106 40.800 0.149 0.000 1.221 158 D HN 0.537 nan 8.370 nan 0.000 0.589 159 T N -1.412 113.188 114.554 0.078 0.000 2.803 159 T HA -0.118 4.232 4.350 -0.001 0.000 0.269 159 T C 1.947 176.679 174.700 0.052 0.000 1.052 159 T CA 2.445 64.576 62.100 0.052 0.000 1.136 159 T CB -0.544 68.348 68.868 0.040 0.000 0.864 159 T HN 0.609 nan 8.240 nan 0.000 0.467 160 K N 1.389 121.833 120.400 0.073 0.000 2.005 160 K HA 0.245 4.565 4.320 -0.001 0.000 0.206 160 K C 2.703 179.363 176.600 0.100 0.000 1.044 160 K CA 1.253 57.585 56.287 0.075 0.000 0.942 160 K CB -1.607 30.940 32.500 0.078 0.000 0.727 160 K HN 0.402 nan 8.250 nan 0.000 0.439 161 G N 0.835 109.739 108.800 0.173 0.000 2.450 161 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.220 161 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.220 161 G C 1.670 176.602 174.900 0.054 0.000 1.130 161 G CA 1.199 46.467 45.100 0.281 0.000 0.760 161 G HN 0.412 nan 8.290 nan 0.000 0.557 162 L N 0.392 121.611 121.223 -0.007 0.000 2.027 162 L HA 0.127 4.467 4.340 -0.001 0.000 0.206 162 L C 2.610 179.437 176.870 -0.070 0.000 1.074 162 L CA 2.179 56.962 54.840 -0.095 0.000 0.745 162 L CB -0.633 41.395 42.059 -0.051 0.000 0.898 162 L HN 0.177 nan 8.230 nan 0.000 0.433 163 E N 0.037 120.224 120.200 -0.022 0.000 2.070 163 E HA -0.220 4.130 4.350 -0.001 0.000 0.197 163 E C 2.009 178.595 176.600 -0.023 0.000 1.004 163 E CA 1.527 57.916 56.400 -0.018 0.000 0.805 163 E CB -0.235 29.467 29.700 0.003 0.000 0.744 163 E HN 0.522 nan 8.360 nan 0.000 0.451 164 N N 0.146 118.845 118.700 -0.002 0.000 2.018 164 N HA -0.183 4.556 4.740 -0.001 0.000 0.196 164 N C 1.966 177.455 175.510 -0.034 0.000 1.043 164 N CA 1.149 54.203 53.050 0.006 0.000 0.856 164 N CB -0.627 37.897 38.487 0.060 0.000 1.042 164 N HN 0.173 nan 8.380 nan 0.000 0.423 165 L N 0.687 121.864 121.223 -0.077 0.000 2.081 165 L HA -0.171 4.169 4.340 -0.001 0.000 0.212 165 L C 2.444 179.230 176.870 -0.140 0.000 1.080 165 L CA 1.141 55.896 54.840 -0.143 0.000 0.754 165 L CB -0.346 41.556 42.059 -0.262 0.000 0.893 165 L HN 0.200 nan 8.230 nan 0.000 0.433 166 M N -0.414 119.117 119.600 -0.115 0.000 2.175 166 M HA -0.201 4.279 4.480 -0.001 0.000 0.264 166 M C 2.832 179.081 176.300 -0.085 0.000 1.063 166 M CA 2.179 57.417 55.300 -0.103 0.000 1.119 166 M CB -0.451 32.102 32.600 -0.077 0.000 1.377 166 M HN 0.256 nan 8.290 nan 0.000 0.415 167 K N 0.558 120.921 120.400 -0.063 0.000 2.031 167 K HA -0.092 4.228 4.320 -0.001 0.000 0.205 167 K C 1.460 178.026 176.600 -0.057 0.000 1.049 167 K CA 1.769 58.027 56.287 -0.049 0.000 0.939 167 K CB -1.340 31.142 32.500 -0.030 0.000 0.717 167 K HN 0.386 nan 8.250 nan 0.000 0.438 168 N N 0.607 119.270 118.700 -0.061 0.000 2.188 168 N HA -0.121 4.618 4.740 -0.001 0.000 0.184 168 N C 2.067 177.521 175.510 -0.094 0.000 1.018 168 N CA 2.340 55.351 53.050 -0.064 0.000 0.858 168 N CB -0.266 38.189 38.487 -0.053 0.000 0.989 168 N HN 0.742 nan 8.380 nan 0.000 0.426 169 T N -4.060 110.414 114.554 -0.132 0.000 3.034 169 T HA 0.186 4.536 4.350 -0.001 0.000 0.248 169 T C 0.818 175.418 174.700 -0.165 0.000 1.040 169 T CA 0.594 62.587 62.100 -0.178 0.000 1.107 169 T CB 0.073 68.778 68.868 -0.273 0.000 0.932 169 T HN 0.040 nan 8.240 nan 0.000 0.474 170 S N 0.464 116.082 115.700 -0.137 0.000 3.315 170 S HA -0.098 4.372 4.470 -0.001 0.000 0.283 170 S C -0.030 174.491 174.600 -0.133 0.000 1.279 170 S CA 0.306 58.440 58.200 -0.111 0.000 0.984 170 S CB -2.398 60.749 63.200 -0.088 0.000 1.184 170 S HN 0.659 nan 8.310 nan 0.000 0.653 171 L N 2.234 123.344 121.223 -0.189 0.000 2.325 171 L HA 0.545 4.885 4.340 -0.001 0.000 0.279 171 L C 1.129 177.913 176.870 -0.144 0.000 1.054 171 L CA -0.453 54.257 54.840 -0.217 0.000 0.804 171 L CB 1.327 43.142 42.059 -0.406 0.000 1.200 171 L HN 0.396 nan 8.230 nan 0.000 0.436 172 S N 2.058 117.702 115.700 -0.092 0.000 2.580 172 S HA 0.045 4.515 4.470 -0.001 0.000 0.266 172 S C 1.125 175.696 174.600 -0.049 0.000 1.354 172 S CA -0.245 57.923 58.200 -0.053 0.000 1.008 172 S CB 0.830 64.019 63.200 -0.019 0.000 0.898 172 S HN 0.755 nan 8.310 nan 0.000 0.555 173 R N -0.026 120.453 120.500 -0.034 0.000 2.091 173 R HA -0.115 4.225 4.340 -0.001 0.000 0.238 173 R C 1.828 178.123 176.300 -0.008 0.000 1.136 173 R CA 1.828 57.911 56.100 -0.029 0.000 0.959 173 R CB -0.595 29.695 30.300 -0.018 0.000 0.856 173 R HN 0.782 nan 8.270 nan 0.000 0.437 174 I N 1.084 121.658 120.570 0.007 0.000 2.226 174 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 174 I C 2.384 178.537 176.117 0.061 0.000 1.100 174 I CA 1.515 62.832 61.300 0.029 0.000 1.374 174 I CB -0.382 37.635 38.000 0.028 0.000 1.057 174 I HN 0.209 nan 8.210 nan 0.000 0.413 175 Q N -0.253 119.588 119.800 0.069 0.000 2.119 175 Q HA -0.131 4.209 4.340 -0.001 0.000 0.201 175 Q C 2.208 178.312 176.000 0.172 0.000 0.972 175 Q CA 1.106 57.003 55.803 0.157 0.000 0.847 175 Q CB -0.029 28.774 28.738 0.108 0.000 0.903 175 Q HN 0.412 nan 8.270 nan 0.000 0.433 176 I N 1.118 121.712 120.570 0.040 0.000 2.193 176 I HA -0.211 3.958 4.170 -0.001 0.000 0.240 176 I C 2.025 178.185 176.117 0.071 0.000 1.084 176 I CA 1.454 62.760 61.300 0.010 0.000 1.365 176 I CB -0.975 36.958 38.000 -0.112 0.000 1.064 176 I HN 0.158 nan 8.210 nan 0.000 0.410 177 K N 0.804 121.224 120.400 0.033 0.000 2.074 177 K HA -0.208 4.111 4.320 -0.001 0.000 0.209 177 K C 1.908 178.546 176.600 0.064 0.000 1.048 177 K CA 1.863 58.170 56.287 0.033 0.000 0.926 177 K CB -0.261 32.253 32.500 0.025 0.000 0.713 177 K HN 0.420 nan 8.250 nan 0.000 0.444 178 N N -0.505 118.251 118.700 0.095 0.000 2.135 178 N HA -0.170 4.570 4.740 -0.001 0.000 0.186 178 N C 1.552 177.118 175.510 0.094 0.000 1.027 178 N CA 0.911 54.011 53.050 0.083 0.000 0.849 178 N CB -0.115 38.428 38.487 0.094 0.000 1.002 178 N HN 0.271 nan 8.380 nan 0.000 0.425 179 W N 1.620 122.948 121.300 0.047 0.000 2.335 179 W HA -0.177 4.483 4.660 -0.001 0.000 0.311 179 W C 1.858 178.363 176.519 -0.023 0.000 1.213 179 W CA 1.059 58.433 57.345 0.049 0.000 1.274 179 W CB -0.445 29.131 29.460 0.194 0.000 1.148 179 W HN -0.214 nan 8.180 nan 0.000 0.498 180 V N 0.087 120.166 119.914 0.275 0.000 2.287 180 V HA -0.355 3.764 4.120 -0.001 0.000 0.248 180 V C 2.473 178.528 176.094 -0.064 0.000 1.053 180 V CA 2.212 64.607 62.300 0.158 0.000 1.027 180 V CB -1.519 30.402 31.823 0.163 0.000 0.646 180 V HN 0.362 nan 8.190 nan 0.000 0.447 181 S N 0.291 115.953 115.700 -0.063 0.000 2.356 181 S HA -0.249 4.220 4.470 -0.001 0.000 0.223 181 S C 1.786 176.283 174.600 -0.172 0.000 1.032 181 S CA 2.246 60.392 58.200 -0.091 0.000 1.005 181 S CB -0.652 62.520 63.200 -0.046 0.000 0.867 181 S HN 0.731 nan 8.310 nan 0.000 0.449 182 N N -0.115 118.438 118.700 -0.245 0.000 2.453 182 N HA -0.017 4.723 4.740 -0.001 0.000 0.183 182 N C 1.837 177.058 175.510 -0.482 0.000 1.041 182 N CA 0.514 53.373 53.050 -0.319 0.000 0.900 182 N CB 0.012 38.301 38.487 -0.330 0.000 0.961 182 N HN 0.196 nan 8.380 nan 0.000 0.443 183 R N 1.236 121.340 120.500 -0.661 0.000 2.090 183 R HA 0.182 4.522 4.340 -0.001 0.000 0.219 183 R C 1.720 177.688 176.300 -0.553 0.000 1.100 183 R CA 1.078 56.630 56.100 -0.912 0.000 0.991 183 R CB 0.009 29.383 30.300 -1.543 0.000 0.893 183 R HN 0.092 nan 8.270 nan 0.000 0.443 184 R N -0.068 120.307 120.500 -0.208 0.000 2.096 184 R HA -0.068 4.272 4.340 -0.001 0.000 0.235 184 R C 2.299 178.579 176.300 -0.034 0.000 1.127 184 R CA 1.411 57.544 56.100 0.054 0.000 0.968 184 R CB -0.407 29.902 30.300 0.014 0.000 0.861 184 R HN 0.161 nan 8.270 nan 0.000 0.440 185 R N 1.742 122.176 120.500 -0.110 0.000 2.083 185 R HA -0.180 4.160 4.340 -0.001 0.000 0.237 185 R C 2.098 178.339 176.300 -0.099 0.000 1.137 185 R CA 1.805 57.849 56.100 -0.093 0.000 0.951 185 R CB -0.163 30.065 30.300 -0.119 0.000 0.851 185 R HN 0.086 nan 8.270 nan 0.000 0.434 186 K N 0.145 120.445 120.400 -0.166 0.000 2.148 186 K HA -0.190 4.130 4.320 -0.001 0.000 0.204 186 K C 1.909 178.455 176.600 -0.089 0.000 1.050 186 K CA 1.656 57.852 56.287 -0.151 0.000 0.942 186 K CB -0.021 32.337 32.500 -0.236 0.000 0.724 186 K HN 0.049 nan 8.250 nan 0.000 0.446 187 E N 1.191 121.353 120.200 -0.063 0.000 2.110 187 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 187 E C 1.742 178.372 176.600 0.050 0.000 0.988 187 E CA 2.191 58.623 56.400 0.052 0.000 0.804 187 E CB -0.204 29.634 29.700 0.230 0.000 0.745 187 E HN 0.294 nan 8.360 nan 0.000 0.458 188 K N 0.214 120.633 120.400 0.031 0.000 2.589 188 K HA 0.103 4.422 4.320 -0.001 0.000 0.192 188 K C 0.641 177.248 176.600 0.011 0.000 1.029 188 K CA 0.966 57.269 56.287 0.027 0.000 1.031 188 K CB -1.228 31.286 32.500 0.023 0.000 0.821 188 K HN 0.359 nan 8.250 nan 0.000 0.502 189 T N 0.000 114.555 114.554 0.001 0.000 0.000 189 T HA 0.000 4.350 4.350 -0.001 0.000 0.000 189 T CA 0.000 62.096 62.100 -0.007 0.000 0.000 189 T CB 0.000 68.869 68.868 0.002 0.000 0.000 189 T HN 0.000 nan 8.240 nan 0.000 0.000