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 3crk_1_D DATA FIRST_RESID 132 DATA SEQUENCE HMQVLLPALS PTMTMGTVQR WEKKVGEKLS EGDLLAEIET DXATIGFEVQ DATA SEQUENCE EEGYLAKILV PEGTRDVPLG TPLCIIVE 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 132 H HA 0.000 nan 4.556 nan 0.000 0.000 132 H C 0.000 175.343 175.328 0.025 0.000 0.000 132 H CA 0.000 56.061 56.048 0.021 0.000 0.000 132 H CB 0.000 29.773 29.762 0.018 0.000 0.000 133 M N 2.214 121.871 119.600 0.096 0.000 2.264 133 M HA 0.398 4.878 4.480 0.000 0.000 0.352 133 M C -0.827 175.550 176.300 0.128 0.000 1.173 133 M CA -0.095 55.237 55.300 0.054 0.000 1.075 133 M CB 1.716 34.347 32.600 0.052 0.000 1.621 133 M HN 0.747 nan 8.290 nan 0.000 0.457 134 Q N 3.583 123.441 119.800 0.096 0.000 2.333 134 Q HA 0.637 4.977 4.340 0.000 0.000 0.268 134 Q C -1.805 174.265 176.000 0.117 0.000 1.007 134 Q CA -0.757 55.122 55.803 0.127 0.000 0.810 134 Q CB 1.511 30.323 28.738 0.125 0.000 1.264 134 Q HN 0.717 nan 8.270 nan 0.000 0.452 135 V N 6.197 126.200 119.914 0.149 0.000 2.364 135 V HA 0.317 4.437 4.120 0.000 0.000 0.272 135 V C -0.081 176.131 176.094 0.197 0.000 1.036 135 V CA -0.411 62.006 62.300 0.195 0.000 0.880 135 V CB 0.584 32.561 31.823 0.256 0.000 0.991 135 V HN 0.715 nan 8.190 nan 0.000 0.460 136 L N 4.789 126.105 121.223 0.155 0.000 2.344 136 L HA 0.561 4.901 4.340 0.000 0.000 0.272 136 L C -0.205 176.671 176.870 0.011 0.000 1.035 136 L CA -0.977 53.913 54.840 0.085 0.000 0.807 136 L CB 1.423 43.514 42.059 0.054 0.000 1.237 136 L HN 0.434 nan 8.230 nan 0.000 0.442 137 L N 4.872 126.048 121.223 -0.079 0.000 2.369 137 L HA 0.358 4.698 4.340 0.000 0.000 0.279 137 L C -2.205 174.546 176.870 -0.198 0.000 1.108 137 L CA -0.910 53.782 54.840 -0.247 0.000 0.852 137 L CB 0.047 41.984 42.059 -0.203 0.000 1.169 137 L HN 0.317 nan 8.230 nan 0.000 0.452 138 P HA 0.312 nan 4.420 nan 0.000 0.281 138 P C -1.443 175.781 177.300 -0.127 0.000 1.281 138 P CA -0.845 62.178 63.100 -0.128 0.000 0.811 138 P CB 0.948 32.613 31.700 -0.059 0.000 1.154 139 A N 1.384 124.163 122.820 -0.068 0.000 2.438 139 A HA 0.238 4.558 4.320 0.000 0.000 0.280 139 A C 0.972 178.528 177.584 -0.047 0.000 1.160 139 A CA -0.182 51.822 52.037 -0.056 0.000 0.821 139 A CB -1.115 17.865 19.000 -0.033 0.000 1.101 139 A HN 0.525 nan 8.150 nan 0.000 0.515 140 L N 2.085 123.272 121.223 -0.060 0.000 2.640 140 L HA 0.204 4.544 4.340 0.000 0.000 0.230 140 L C 0.926 177.782 176.870 -0.023 0.000 1.123 140 L CA 0.366 55.184 54.840 -0.036 0.000 0.900 140 L CB 0.220 42.246 42.059 -0.055 0.000 1.146 140 L HN 0.632 nan 8.230 nan 0.000 0.484 141 S N -1.083 114.600 115.700 -0.028 0.000 2.536 141 S HA 0.415 4.885 4.470 0.000 0.000 0.271 141 S C -1.986 172.603 174.600 -0.019 0.000 1.134 141 S CA -1.137 57.051 58.200 -0.020 0.000 0.897 141 S CB 1.643 64.829 63.200 -0.024 0.000 1.094 141 S HN -0.208 nan 8.310 nan 0.000 0.473 142 P HA -0.112 nan 4.420 nan 0.000 0.216 142 P C 0.971 178.263 177.300 -0.013 0.000 1.154 142 P CA 1.864 64.957 63.100 -0.011 0.000 0.865 142 P CB -0.424 31.271 31.700 -0.008 0.000 0.789 143 T N -5.172 109.373 114.554 -0.015 0.000 3.176 143 T HA 0.301 4.651 4.350 0.000 0.000 0.263 143 T C 0.604 175.292 174.700 -0.020 0.000 1.021 143 T CA -0.482 61.609 62.100 -0.016 0.000 0.905 143 T CB -0.812 68.048 68.868 -0.013 0.000 1.057 143 T HN -0.020 nan 8.240 nan 0.000 0.558 144 M N 2.373 121.958 119.600 -0.026 0.000 2.268 144 M HA 0.163 4.643 4.480 0.000 0.000 0.349 144 M C 0.459 176.739 176.300 -0.034 0.000 1.485 144 M CA 0.476 55.756 55.300 -0.034 0.000 1.094 144 M CB 0.670 33.243 32.600 -0.044 0.000 1.843 144 M HN 0.125 nan 8.290 nan 0.000 0.460 145 T N 5.584 120.119 114.554 -0.032 0.000 3.033 145 T HA 0.257 4.607 4.350 0.000 0.000 0.248 145 T C 0.283 174.961 174.700 -0.036 0.000 1.040 145 T CA 0.546 62.629 62.100 -0.029 0.000 1.133 145 T CB 0.073 68.928 68.868 -0.022 0.000 0.895 145 T HN 0.813 nan 8.240 nan 0.000 0.465 146 M N -0.484 119.091 119.600 -0.042 0.000 2.578 146 M HA 0.764 5.244 4.480 0.000 0.000 0.276 146 M C -1.170 175.094 176.300 -0.060 0.000 1.245 146 M CA -1.158 54.113 55.300 -0.048 0.000 0.871 146 M CB 2.029 34.608 32.600 -0.035 0.000 1.722 146 M HN 0.023 nan 8.290 nan 0.000 0.473 147 G N 0.233 108.990 108.800 -0.072 0.000 2.642 147 G HA2 0.726 4.686 3.960 0.000 0.000 0.293 147 G HA3 0.726 4.686 3.960 0.000 0.000 0.293 147 G C -1.716 173.136 174.900 -0.079 0.000 1.341 147 G CA -0.651 44.398 45.100 -0.085 0.000 0.916 147 G HN 0.712 nan 8.290 nan 0.000 0.474 148 T N 0.746 115.252 114.554 -0.080 0.000 2.771 148 T HA 0.371 4.721 4.350 0.000 0.000 0.281 148 T C 0.216 174.851 174.700 -0.110 0.000 0.982 148 T CA -0.259 61.797 62.100 -0.073 0.000 0.978 148 T CB 1.576 70.413 68.868 -0.052 0.000 0.930 148 T HN 0.346 nan 8.240 nan 0.000 0.447 149 V N 4.979 124.822 119.914 -0.119 0.000 2.302 149 V HA 0.059 4.179 4.120 0.000 0.000 0.244 149 V C 1.754 177.752 176.094 -0.160 0.000 1.160 149 V CA 0.134 62.309 62.300 -0.208 0.000 1.127 149 V CB 0.009 31.696 31.823 -0.227 0.000 1.253 149 V HN 0.928 nan 8.190 nan 0.000 0.496 150 Q N 3.754 123.466 119.800 -0.148 0.000 2.020 150 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 150 Q C 1.185 177.141 176.000 -0.073 0.000 0.982 150 Q CA 1.372 57.123 55.803 -0.087 0.000 0.838 150 Q CB 0.345 29.040 28.738 -0.072 0.000 0.899 150 Q HN 0.686 nan 8.270 nan 0.000 0.423 151 R N -1.058 119.369 120.500 -0.122 0.000 2.536 151 R HA 0.168 4.508 4.340 0.000 0.000 0.269 151 R C -2.149 174.084 176.300 -0.111 0.000 1.113 151 R CA -0.538 55.531 56.100 -0.053 0.000 0.948 151 R CB 0.881 31.181 30.300 0.001 0.000 1.237 151 R HN 0.064 nan 8.270 nan 0.000 0.441 152 W N 3.675 124.995 121.300 0.033 0.000 2.311 152 W HA 0.224 4.884 4.660 0.000 0.000 0.310 152 W C 0.869 177.404 176.519 0.026 0.000 1.274 152 W CA -0.221 57.147 57.345 0.037 0.000 1.215 152 W CB 1.132 30.612 29.460 0.034 0.000 1.227 152 W HN 0.471 nan 8.180 nan 0.000 0.523 153 E N 2.404 122.752 120.200 0.246 0.000 2.481 153 E HA 0.081 4.431 4.350 0.000 0.000 0.198 153 E C 0.277 176.963 176.600 0.143 0.000 1.027 153 E CA 0.392 56.878 56.400 0.144 0.000 0.900 153 E CB 0.345 30.090 29.700 0.075 0.000 0.993 153 E HN 0.262 nan 8.360 nan 0.000 0.482 154 K N 0.823 121.349 120.400 0.211 0.000 2.385 154 K HA 0.455 4.775 4.320 0.000 0.000 0.248 154 K C -0.043 176.610 176.600 0.088 0.000 0.955 154 K CA -0.530 55.835 56.287 0.130 0.000 0.816 154 K CB 2.528 35.101 32.500 0.121 0.000 1.250 154 K HN -0.166 nan 8.250 nan 0.000 0.434 155 K N 0.548 120.970 120.400 0.036 0.000 2.185 155 K HA 0.396 4.716 4.320 0.000 0.000 0.240 155 K C -0.364 176.222 176.600 -0.024 0.000 0.983 155 K CA -1.007 55.279 56.287 -0.002 0.000 0.873 155 K CB 1.685 34.192 32.500 0.012 0.000 1.118 155 K HN 0.155 nan 8.250 nan 0.000 0.441 156 V N 2.073 121.957 119.914 -0.051 0.000 2.458 156 V HA 0.097 4.217 4.120 0.000 0.000 0.287 156 V C 1.252 177.348 176.094 0.004 0.000 1.009 156 V CA 1.683 63.957 62.300 -0.043 0.000 1.091 156 V CB -0.040 31.744 31.823 -0.066 0.000 0.960 156 V HN 1.189 nan 8.190 nan 0.000 0.476 157 G N 3.803 112.630 108.800 0.045 0.000 2.259 157 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 157 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 157 G C 0.140 175.153 174.900 0.188 0.000 1.001 157 G CA -0.085 45.071 45.100 0.094 0.000 0.627 157 G HN 0.602 nan 8.290 nan 0.000 0.501 158 E N 1.278 121.546 120.200 0.113 0.000 2.392 158 E HA 0.306 4.656 4.350 0.000 0.000 0.264 158 E C 0.454 177.050 176.600 -0.006 0.000 1.024 158 E CA -0.145 56.300 56.400 0.075 0.000 0.903 158 E CB 0.779 30.493 29.700 0.024 0.000 0.963 158 E HN 0.338 nan 8.360 nan 0.000 0.432 159 K N 3.149 123.453 120.400 -0.160 0.000 2.295 159 K HA 0.171 4.491 4.320 0.000 0.000 0.270 159 K C -0.799 175.604 176.600 -0.328 0.000 1.011 159 K CA -0.137 55.794 56.287 -0.592 0.000 0.953 159 K CB 0.420 32.624 32.500 -0.494 0.000 0.956 159 K HN 0.394 nan 8.250 nan 0.000 0.477 160 L N 2.939 123.948 121.223 -0.356 0.000 2.343 160 L HA 0.292 4.633 4.340 0.000 0.000 0.278 160 L C -0.460 176.309 176.870 -0.169 0.000 0.996 160 L CA -0.772 53.954 54.840 -0.190 0.000 0.831 160 L CB 1.881 43.861 42.059 -0.131 0.000 1.232 160 L HN 0.559 nan 8.230 nan 0.000 0.413 161 S N 1.300 116.925 115.700 -0.125 0.000 2.616 161 S HA 0.162 4.632 4.470 0.000 0.000 0.277 161 S C 0.037 174.588 174.600 -0.082 0.000 1.234 161 S CA -0.613 57.530 58.200 -0.096 0.000 1.028 161 S CB 1.728 64.883 63.200 -0.075 0.000 0.988 161 S HN 0.520 nan 8.310 nan 0.000 0.522 162 E N 1.110 121.269 120.200 -0.068 0.000 2.271 162 E HA 0.196 4.546 4.350 0.000 0.000 0.255 162 E C 0.867 177.430 176.600 -0.062 0.000 1.177 162 E CA 0.553 56.915 56.400 -0.064 0.000 0.946 162 E CB -0.353 29.319 29.700 -0.047 0.000 1.009 162 E HN 1.028 nan 8.360 nan 0.000 0.451 163 G N 4.602 113.355 108.800 -0.078 0.000 2.260 163 G HA2 -0.176 3.784 3.960 0.000 0.000 0.179 163 G HA3 -0.176 3.784 3.960 0.000 0.000 0.179 163 G C -0.067 174.788 174.900 -0.074 0.000 1.002 163 G CA -0.170 44.887 45.100 -0.071 0.000 0.677 163 G HN 0.543 nan 8.290 nan 0.000 0.486 164 D N 0.362 120.714 120.400 -0.080 0.000 2.382 164 D HA 0.394 5.034 4.640 0.000 0.000 0.240 164 D C 0.570 176.822 176.300 -0.080 0.000 1.146 164 D CA -0.291 53.668 54.000 -0.068 0.000 0.897 164 D CB 1.280 42.041 40.800 -0.064 0.000 1.197 164 D HN 0.196 nan 8.370 nan 0.000 0.432 165 L N 2.773 123.966 121.223 -0.050 0.000 2.456 165 L HA 0.038 4.378 4.340 0.000 0.000 0.277 165 L C 0.605 177.464 176.870 -0.019 0.000 1.124 165 L CA 0.115 54.931 54.840 -0.041 0.000 0.880 165 L CB 0.298 42.349 42.059 -0.014 0.000 1.192 165 L HN 0.374 nan 8.230 nan 0.000 0.463 166 L N 5.487 126.682 121.223 -0.047 0.000 2.130 166 L HA 0.550 4.890 4.340 0.000 0.000 0.200 166 L C 0.651 177.601 176.870 0.134 0.000 1.075 166 L CA 1.408 56.279 54.840 0.051 0.000 0.768 166 L CB -0.145 41.891 42.059 -0.038 0.000 0.933 166 L HN 0.731 nan 8.230 nan 0.000 0.451 167 A N -1.412 121.415 122.820 0.012 0.000 2.610 167 A HA 0.607 4.927 4.320 0.000 0.000 0.291 167 A C -1.367 176.167 177.584 -0.084 0.000 1.086 167 A CA -0.726 51.225 52.037 -0.143 0.000 0.677 167 A CB 0.796 19.396 19.000 -0.667 0.000 1.278 167 A HN 0.038 nan 8.150 nan 0.000 0.414 168 E N 0.837 120.958 120.200 -0.133 0.000 2.109 168 E HA 0.445 4.795 4.350 0.000 0.000 0.278 168 E C -1.292 175.225 176.600 -0.139 0.000 0.954 168 E CA -0.227 56.121 56.400 -0.087 0.000 0.779 168 E CB 1.397 31.061 29.700 -0.061 0.000 1.093 168 E HN 0.416 nan 8.360 nan 0.000 0.401 169 I N 2.451 122.955 120.570 -0.111 0.000 2.321 169 I HA 0.072 4.242 4.170 0.000 0.000 0.291 169 I C 0.522 176.580 176.117 -0.098 0.000 0.998 169 I CA -0.214 60.999 61.300 -0.145 0.000 1.227 169 I CB 1.154 39.034 38.000 -0.201 0.000 1.368 169 I HN 0.344 nan 8.210 nan 0.000 0.466 170 E N 5.151 125.295 120.200 -0.092 0.000 2.174 170 E HA 0.471 4.821 4.350 0.000 0.000 0.282 170 E C -0.770 175.792 176.600 -0.063 0.000 0.992 170 E CA -0.358 56.003 56.400 -0.065 0.000 0.803 170 E CB 0.832 30.500 29.700 -0.053 0.000 1.090 170 E HN 0.628 nan 8.360 nan 0.000 0.396 171 T N 2.809 117.332 114.554 -0.052 0.000 2.889 171 T HA 0.146 4.496 4.350 0.000 0.000 0.278 171 T C -0.278 174.402 174.700 -0.034 0.000 0.995 171 T CA -0.763 61.309 62.100 -0.047 0.000 0.966 171 T CB 0.912 69.752 68.868 -0.047 0.000 1.237 171 T HN 0.577 nan 8.240 nan 0.000 0.591 175 T N -0.041 114.499 114.554 -0.022 0.000 2.756 175 T HA 0.661 5.011 4.350 0.000 0.000 0.290 175 T C -0.562 174.126 174.700 -0.020 0.000 0.985 175 T CA -0.224 61.859 62.100 -0.028 0.000 0.955 175 T CB -0.389 68.463 68.868 -0.027 0.000 0.930 175 T HN 0.602 nan 8.240 nan 0.000 0.451 176 I N 3.558 124.115 120.570 -0.022 0.000 2.359 176 I HA 0.493 4.663 4.170 0.000 0.000 0.294 176 I C 1.122 177.249 176.117 0.017 0.000 0.987 176 I CA -0.587 60.712 61.300 -0.001 0.000 1.225 176 I CB 1.535 39.536 38.000 0.001 0.000 1.366 176 I HN 0.864 nan 8.210 nan 0.000 0.466 177 G N 5.812 114.629 108.800 0.028 0.000 2.389 177 G HA2 0.199 4.159 3.960 0.000 0.000 0.287 177 G HA3 0.199 4.159 3.960 0.000 0.000 0.287 177 G C -0.615 174.346 174.900 0.101 0.000 1.126 177 G CA -0.184 44.939 45.100 0.040 0.000 1.073 177 G HN 0.393 nan 8.290 nan 0.000 0.429 178 F N 2.783 122.691 119.950 -0.070 0.000 2.444 178 F HA 0.360 4.887 4.527 0.000 0.000 0.360 178 F C 0.493 176.272 175.800 -0.035 0.000 1.106 178 F CA -1.326 56.637 58.000 -0.061 0.000 1.170 178 F CB 0.706 39.648 39.000 -0.097 0.000 1.113 178 F HN 0.479 nan 8.300 nan 0.000 0.521 179 E N 4.042 124.020 120.200 -0.370 0.000 2.242 179 E HA 0.378 4.728 4.350 0.000 0.000 0.275 179 E C -0.858 175.409 176.600 -0.555 0.000 1.002 179 E CA -1.108 55.078 56.400 -0.357 0.000 0.841 179 E CB 1.870 31.473 29.700 -0.162 0.000 1.109 179 E HN 0.368 nan 8.360 nan 0.000 0.394 180 V N 2.809 122.514 119.914 -0.348 0.000 2.529 180 V HA -0.074 4.046 4.120 0.000 0.000 0.292 180 V C 0.955 176.936 176.094 -0.189 0.000 1.028 180 V CA 0.636 62.773 62.300 -0.271 0.000 1.074 180 V CB 0.928 32.657 31.823 -0.157 0.000 0.958 180 V HN 0.816 nan 8.190 nan 0.000 0.481 181 Q N 2.442 122.149 119.800 -0.155 0.000 2.353 181 Q HA 0.193 4.533 4.340 0.000 0.000 0.240 181 Q C 0.164 176.136 176.000 -0.046 0.000 0.868 181 Q CA 0.262 56.017 55.803 -0.080 0.000 0.944 181 Q CB 0.747 29.457 28.738 -0.046 0.000 1.104 181 Q HN 0.823 nan 8.270 nan 0.000 0.531 182 E N 1.556 121.731 120.200 -0.042 0.000 2.199 182 E HA 0.079 4.429 4.350 0.000 0.000 0.265 182 E C -1.340 175.239 176.600 -0.033 0.000 0.882 182 E CA -0.548 55.838 56.400 -0.023 0.000 0.759 182 E CB 1.181 30.881 29.700 -0.000 0.000 1.148 182 E HN 0.140 nan 8.360 nan 0.000 0.412 183 E N 2.236 122.416 120.200 -0.034 0.000 2.366 183 E HA 0.563 4.913 4.350 0.000 0.000 0.266 183 E C 0.279 176.857 176.600 -0.038 0.000 1.051 183 E CA -0.343 56.025 56.400 -0.053 0.000 0.884 183 E CB 1.403 31.073 29.700 -0.050 0.000 1.006 183 E HN 0.549 nan 8.360 nan 0.000 0.417 184 G N 1.327 110.072 108.800 -0.091 0.000 2.455 184 G HA2 0.213 4.173 3.960 0.000 0.000 0.223 184 G HA3 0.213 4.173 3.960 0.000 0.000 0.223 184 G C -1.889 172.891 174.900 -0.199 0.000 1.226 184 G CA -0.811 44.271 45.100 -0.031 0.000 0.948 184 G HN 0.444 nan 8.290 nan 0.000 0.478 185 Y N -0.508 119.795 120.300 0.004 0.000 2.442 185 Y HA 0.640 5.190 4.550 0.000 0.000 0.344 185 Y C 0.155 176.050 175.900 -0.008 0.000 0.976 185 Y CA -0.579 57.520 58.100 -0.003 0.000 1.040 185 Y CB 2.401 40.858 38.460 -0.005 0.000 1.228 185 Y HN 0.545 nan 8.280 nan 0.000 0.451 186 L N 3.064 124.351 121.223 0.106 0.000 2.361 186 L HA 0.399 4.739 4.340 0.000 0.000 0.278 186 L C 0.550 177.436 176.870 0.026 0.000 1.113 186 L CA 0.292 55.153 54.840 0.035 0.000 0.849 186 L CB 0.845 42.895 42.059 -0.015 0.000 1.155 186 L HN 0.980 nan 8.230 nan 0.000 0.452 187 A N 5.406 128.225 122.820 -0.001 0.000 1.963 187 A HA 0.270 4.590 4.320 0.000 0.000 0.207 187 A C 0.639 178.185 177.584 -0.063 0.000 1.243 187 A CA 0.354 52.379 52.037 -0.020 0.000 0.728 187 A CB 0.340 19.333 19.000 -0.011 0.000 0.895 187 A HN 0.617 nan 8.150 nan 0.000 0.467 188 K N -0.299 120.047 120.400 -0.090 0.000 2.523 188 K HA 0.595 4.915 4.320 0.000 0.000 0.257 188 K C -1.920 174.560 176.600 -0.200 0.000 0.932 188 K CA -0.462 55.751 56.287 -0.124 0.000 0.812 188 K CB 2.128 34.574 32.500 -0.089 0.000 1.326 188 K HN 0.216 nan 8.250 nan 0.000 0.433 189 I N 4.704 125.112 120.570 -0.269 0.000 2.312 189 I HA 0.078 4.248 4.170 0.000 0.000 0.290 189 I C 0.673 176.685 176.117 -0.176 0.000 1.008 189 I CA -0.317 60.743 61.300 -0.400 0.000 1.226 189 I CB 1.050 38.645 38.000 -0.675 0.000 1.371 189 I HN 0.475 nan 8.210 nan 0.000 0.468 190 L N 7.138 128.317 121.223 -0.072 0.000 2.202 190 L HA 0.114 4.454 4.340 0.000 0.000 0.205 190 L C 0.545 177.457 176.870 0.069 0.000 1.083 190 L CA 0.955 55.802 54.840 0.011 0.000 0.790 190 L CB -0.033 42.050 42.059 0.041 0.000 0.942 190 L HN 0.310 nan 8.230 nan 0.000 0.452 191 V N 2.235 122.249 119.914 0.166 0.000 2.293 191 V HA 0.341 4.461 4.120 0.000 0.000 0.275 191 V C -2.071 174.257 176.094 0.390 0.000 1.021 191 V CA -1.636 60.803 62.300 0.231 0.000 0.815 191 V CB 0.881 32.843 31.823 0.231 0.000 1.025 191 V HN 0.023 nan 8.190 nan 0.000 0.448 192 P HA 0.182 nan 4.420 nan 0.000 0.275 192 P C -0.096 177.426 177.300 0.369 0.000 1.270 192 P CA -0.432 62.840 63.100 0.287 0.000 0.791 192 P CB 0.962 32.738 31.700 0.126 0.000 1.089 193 E N -0.736 119.679 120.200 0.357 0.000 2.384 193 E HA 0.275 4.625 4.350 0.000 0.000 0.266 193 E C 1.049 177.716 176.600 0.112 0.000 1.012 193 E CA 0.698 57.236 56.400 0.231 0.000 0.901 193 E CB -0.324 29.507 29.700 0.218 0.000 0.967 193 E HN 0.807 nan 8.360 nan 0.000 0.435 194 G N 2.923 111.755 108.800 0.054 0.000 2.199 194 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 194 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 194 G C 0.397 175.312 174.900 0.025 0.000 0.982 194 G CA 0.231 45.349 45.100 0.030 0.000 0.632 194 G HN 0.524 nan 8.290 nan 0.000 0.529 195 T N 2.450 117.027 114.554 0.039 0.000 2.784 195 T HA 0.462 4.812 4.350 0.000 0.000 0.291 195 T C 0.779 175.483 174.700 0.006 0.000 0.942 195 T CA 0.177 62.297 62.100 0.033 0.000 1.161 195 T CB 0.779 69.683 68.868 0.060 0.000 0.885 195 T HN 0.468 nan 8.240 nan 0.000 0.534 196 R N 2.368 122.870 120.500 0.003 0.000 2.536 196 R HA 0.302 4.642 4.340 0.000 0.000 0.279 196 R C -0.191 176.103 176.300 -0.011 0.000 1.001 196 R CA -0.858 55.236 56.100 -0.010 0.000 1.027 196 R CB 0.578 30.873 30.300 -0.007 0.000 1.096 196 R HN 0.573 nan 8.270 nan 0.000 0.502 197 D N 0.259 120.647 120.400 -0.020 0.000 2.699 197 D HA -0.127 4.513 4.640 0.000 0.000 0.239 197 D C -0.270 176.019 176.300 -0.019 0.000 1.136 197 D CA 0.938 54.925 54.000 -0.021 0.000 0.668 197 D CB -1.358 39.433 40.800 -0.014 0.000 1.060 197 D HN 0.311 nan 8.370 nan 0.000 0.429 198 V N -1.871 118.028 119.914 -0.026 0.000 2.432 198 V HA 0.551 4.671 4.120 0.000 0.000 0.271 198 V C -1.674 174.400 176.094 -0.033 0.000 1.046 198 V CA -1.394 60.893 62.300 -0.022 0.000 0.945 198 V CB 1.186 33.000 31.823 -0.015 0.000 0.992 198 V HN -0.103 nan 8.190 nan 0.000 0.471 199 P HA 0.233 nan 4.420 nan 0.000 0.274 199 P C 0.029 177.308 177.300 -0.036 0.000 1.260 199 P CA -0.525 62.559 63.100 -0.027 0.000 0.793 199 P CB 0.806 32.497 31.700 -0.016 0.000 1.048 200 L N -0.203 120.997 121.223 -0.038 0.000 2.483 200 L HA 0.209 4.549 4.340 0.000 0.000 0.276 200 L C 1.850 178.703 176.870 -0.028 0.000 1.213 200 L CA 0.909 55.723 54.840 -0.044 0.000 0.843 200 L CB -0.877 41.159 42.059 -0.038 0.000 1.107 200 L HN 0.839 nan 8.230 nan 0.000 0.487 201 G N 1.530 110.312 108.800 -0.029 0.000 2.184 201 G HA2 -0.270 3.690 3.960 0.000 0.000 0.264 201 G HA3 -0.270 3.690 3.960 0.000 0.000 0.264 201 G C 0.394 175.298 174.900 0.007 0.000 0.975 201 G CA 0.290 45.386 45.100 -0.006 0.000 0.642 201 G HN 0.587 nan 8.290 nan 0.000 0.536 202 T N 3.914 118.468 114.554 0.001 0.000 2.834 202 T HA 0.446 4.796 4.350 0.000 0.000 0.298 202 T C -1.861 172.867 174.700 0.046 0.000 0.966 202 T CA -0.205 61.907 62.100 0.020 0.000 1.141 202 T CB 1.571 70.447 68.868 0.013 0.000 0.905 202 T HN 0.230 nan 8.240 nan 0.000 0.535 203 P HA 0.123 nan 4.420 nan 0.000 0.264 203 P C 0.274 177.651 177.300 0.128 0.000 1.229 203 P CA 0.032 63.188 63.100 0.094 0.000 0.780 203 P CB 0.528 32.277 31.700 0.082 0.000 0.808 204 L N 3.306 124.645 121.223 0.192 0.000 2.221 204 L HA 0.116 4.456 4.340 0.000 0.000 0.202 204 L C 1.270 178.318 176.870 0.296 0.000 1.074 204 L CA 0.809 55.846 54.840 0.328 0.000 0.795 204 L CB -0.266 42.062 42.059 0.448 0.000 0.960 204 L HN 0.467 nan 8.230 nan 0.000 0.458 205 C N -1.958 117.474 119.300 0.220 0.000 3.239 205 C HA 0.645 5.105 4.460 0.000 0.000 0.317 205 C C -0.649 174.391 174.990 0.083 0.000 1.310 205 C CA -1.447 57.612 59.018 0.068 0.000 1.371 205 C CB 0.925 28.657 27.740 -0.014 0.000 1.714 205 C HN 0.081 nan 8.230 nan 0.000 0.473 206 I N 1.607 122.197 120.570 0.034 0.000 2.404 206 I HA 0.586 4.756 4.170 0.000 0.000 0.293 206 I C -0.825 175.327 176.117 0.059 0.000 0.992 206 I CA -0.412 60.929 61.300 0.067 0.000 1.149 206 I CB 1.540 39.560 38.000 0.034 0.000 1.315 206 I HN 0.529 nan 8.210 nan 0.000 0.446 207 I N 6.824 127.449 120.570 0.093 0.000 2.465 207 I HA 0.389 4.559 4.170 0.000 0.000 0.291 207 I C -0.410 175.771 176.117 0.107 0.000 1.014 207 I CA -0.629 60.722 61.300 0.086 0.000 1.093 207 I CB 2.134 40.175 38.000 0.069 0.000 1.267 207 I HN 0.235 nan 8.210 nan 0.000 0.431 208 V N 2.196 122.178 119.914 0.113 0.000 2.581 208 V HA 0.638 4.758 4.120 0.000 0.000 0.303 208 V C -0.125 176.050 176.094 0.137 0.000 1.041 208 V CA -0.742 61.626 62.300 0.114 0.000 0.907 208 V CB 1.548 33.424 31.823 0.088 0.000 0.994 208 V HN 0.807 nan 8.190 nan 0.000 0.442 209 E N 0.000 120.265 120.200 0.109 0.000 2.725 209 E HA 0.000 4.350 4.350 0.000 0.000 0.291 209 E CA 0.000 56.471 56.400 0.118 0.000 0.976 209 E CB 0.000 29.744 29.700 0.073 0.000 0.812 209 E HN 0.000 nan 8.360 nan 0.000 0.440