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 3imp_1_I DATA FIRST_RESID 119 DATA SEQUENCE GIDPFTFENA TSDAINQDMM LYIERIAKII QKLPKRVHIN VRGFTDDTPL DATA SEQUENCE VKTRFKSHYE LAANRAYRVM KVLIQYGVNP NQLSFSSYGS TNPIAPNDSL DATA SEQUENCE ENRMKNNRVE IFFSTDANDL SKIHSILDNE FN 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 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 119 G C 0.000 174.762 174.900 -0.231 0.000 0.946 119 G CA 0.000 45.020 45.100 -0.134 0.000 0.502 120 I N 1.585 121.987 120.570 -0.279 0.000 2.359 120 I HA 0.350 4.521 4.170 0.003 0.000 0.294 120 I C -0.815 175.171 176.117 -0.217 0.000 0.987 120 I CA -0.520 60.547 61.300 -0.389 0.000 1.225 120 I CB 1.667 39.395 38.000 -0.452 0.000 1.366 120 I HN 0.214 nan 8.210 nan 0.000 0.466 121 D N 7.659 127.970 120.400 -0.148 0.000 2.302 121 D HA 0.329 4.970 4.640 0.003 0.000 0.248 121 D C -2.094 174.160 176.300 -0.077 0.000 1.094 121 D CA -1.177 52.764 54.000 -0.098 0.000 0.897 121 D CB 0.311 41.027 40.800 -0.139 0.000 1.200 121 D HN 0.214 nan 8.370 nan 0.000 0.429 122 P HA 0.170 nan 4.420 nan 0.000 0.282 122 P C -0.565 176.625 177.300 -0.184 0.000 1.286 122 P CA -0.336 62.648 63.100 -0.193 0.000 0.777 122 P CB 0.347 32.022 31.700 -0.041 0.000 1.184 123 F N -0.722 119.338 119.950 0.185 0.000 2.361 123 F HA 0.315 4.844 4.527 0.002 0.000 0.364 123 F C 0.885 176.728 175.800 0.072 0.000 1.120 123 F CA -0.483 57.591 58.000 0.123 0.000 1.102 123 F CB -0.107 38.924 39.000 0.052 0.000 1.183 123 F HN 0.023 nan 8.300 nan 0.000 0.476 124 T N 0.623 115.275 114.554 0.164 0.000 2.767 124 T HA 0.603 4.954 4.350 0.003 0.000 0.288 124 T C -0.452 174.287 174.700 0.065 0.000 0.963 124 T CA -0.536 61.655 62.100 0.152 0.000 1.019 124 T CB 0.421 69.344 68.868 0.093 0.000 0.923 124 T HN 0.203 nan 8.240 nan 0.000 0.468 125 F N 1.871 121.894 119.950 0.121 0.000 2.371 125 F HA 0.361 4.890 4.527 0.003 0.000 0.329 125 F C 1.804 177.649 175.800 0.075 0.000 1.107 125 F CA -0.754 57.306 58.000 0.100 0.000 1.137 125 F CB 0.939 39.995 39.000 0.093 0.000 1.214 125 F HN 0.628 nan 8.300 nan 0.000 0.536 126 E N 1.432 121.769 120.200 0.229 0.000 1.957 126 E HA -0.170 4.182 4.350 0.003 0.000 0.214 126 E C 0.246 176.937 176.600 0.152 0.000 0.922 126 E CA 0.592 57.082 56.400 0.150 0.000 0.977 126 E CB -0.718 29.053 29.700 0.119 0.000 0.841 126 E HN 0.680 nan 8.360 nan 0.000 0.583 127 N N 0.658 119.441 118.700 0.139 0.000 2.492 127 N HA 0.089 4.830 4.740 0.003 0.000 0.262 127 N C 0.781 176.360 175.510 0.114 0.000 1.202 127 N CA 0.534 53.650 53.050 0.111 0.000 0.926 127 N CB 1.431 39.974 38.487 0.093 0.000 1.078 127 N HN 0.186 nan 8.380 nan 0.000 0.454 128 A N 2.566 125.440 122.820 0.089 0.000 2.054 128 A HA -0.235 4.086 4.320 0.003 0.000 0.223 128 A C 1.800 179.416 177.584 0.053 0.000 1.169 128 A CA 2.288 54.370 52.037 0.074 0.000 0.655 128 A CB -0.937 18.103 19.000 0.066 0.000 0.812 128 A HN 0.920 nan 8.150 nan 0.000 0.462 129 T N -4.196 110.396 114.554 0.064 0.000 3.129 129 T HA 0.435 4.786 4.350 0.003 0.000 0.267 129 T C 0.384 175.131 174.700 0.079 0.000 1.018 129 T CA 0.428 62.562 62.100 0.057 0.000 0.903 129 T CB 0.002 68.929 68.868 0.098 0.000 1.067 129 T HN 0.230 nan 8.240 nan 0.000 0.549 130 S N 1.724 117.462 115.700 0.064 0.000 2.593 130 S HA 0.462 4.934 4.470 0.003 0.000 0.297 130 S C 0.061 174.652 174.600 -0.015 0.000 1.112 130 S CA -0.558 57.710 58.200 0.114 0.000 1.043 130 S CB 1.161 64.465 63.200 0.173 0.000 1.054 130 S HN 0.487 nan 8.310 nan 0.000 0.516 131 D N 1.563 122.013 120.400 0.083 0.000 2.440 131 D HA 0.261 4.903 4.640 0.003 0.000 0.216 131 D C 0.382 176.913 176.300 0.385 0.000 1.150 131 D CA -0.284 53.735 54.000 0.032 0.000 0.832 131 D CB -0.162 40.656 40.800 0.031 0.000 0.992 131 D HN 0.472 nan 8.370 nan 0.000 0.502 132 A N 0.775 123.807 122.820 0.352 0.000 2.477 132 A HA 0.470 4.791 4.320 0.003 0.000 0.246 132 A C 0.112 177.841 177.584 0.241 0.000 1.078 132 A CA -0.187 52.004 52.037 0.256 0.000 0.770 132 A CB 0.032 19.134 19.000 0.171 0.000 1.011 132 A HN 0.337 nan 8.150 nan 0.000 0.494 133 I N 2.827 123.463 120.570 0.110 0.000 2.378 133 I HA 0.303 4.475 4.170 0.003 0.000 0.291 133 I C -0.159 175.954 176.117 -0.006 0.000 0.992 133 I CA -0.569 60.718 61.300 -0.021 0.000 1.154 133 I CB 1.755 39.719 38.000 -0.060 0.000 1.315 133 I HN 0.903 nan 8.210 nan 0.000 0.448 134 N N 3.642 122.331 118.700 -0.019 0.000 2.653 134 N HA 0.302 5.044 4.740 0.003 0.000 0.294 134 N C 0.444 175.961 175.510 0.010 0.000 1.305 134 N CA -0.852 52.201 53.050 0.005 0.000 0.827 134 N CB 0.384 38.880 38.487 0.016 0.000 1.415 134 N HN 0.440 nan 8.380 nan 0.000 0.546 135 Q N 0.155 119.967 119.800 0.021 0.000 2.066 135 Q HA -0.345 3.996 4.340 0.003 0.000 0.216 135 Q C 0.762 176.784 176.000 0.036 0.000 1.035 135 Q CA 3.088 58.909 55.803 0.029 0.000 0.897 135 Q CB -0.919 27.833 28.738 0.024 0.000 1.010 135 Q HN 0.904 nan 8.270 nan 0.000 0.416 136 D N -1.408 119.009 120.400 0.028 0.000 2.178 136 D HA -0.147 4.495 4.640 0.003 0.000 0.202 136 D C 1.683 178.027 176.300 0.073 0.000 0.974 136 D CA 1.397 55.419 54.000 0.038 0.000 0.841 136 D CB -0.337 40.472 40.800 0.015 0.000 0.953 136 D HN 0.351 nan 8.370 nan 0.000 0.478 137 M N -0.483 119.144 119.600 0.045 0.000 2.132 137 M HA 0.024 4.506 4.480 0.003 0.000 0.263 137 M C 2.028 178.359 176.300 0.051 0.000 1.065 137 M CA 1.016 56.347 55.300 0.052 0.000 1.122 137 M CB -0.193 32.351 32.600 -0.095 0.000 1.365 137 M HN -0.008 nan 8.290 nan 0.000 0.411 138 M N -0.418 119.205 119.600 0.039 0.000 2.117 138 M HA -0.158 4.324 4.480 0.003 0.000 0.262 138 M C 2.184 178.553 176.300 0.114 0.000 1.065 138 M CA 1.752 57.102 55.300 0.085 0.000 1.114 138 M CB -1.138 31.524 32.600 0.103 0.000 1.361 138 M HN 0.304 nan 8.290 nan 0.000 0.408 139 L N -1.914 119.363 121.223 0.090 0.000 2.109 139 L HA -0.223 4.119 4.340 0.003 0.000 0.207 139 L C 2.507 179.456 176.870 0.132 0.000 1.086 139 L CA 0.944 55.818 54.840 0.056 0.000 0.760 139 L CB -0.762 41.331 42.059 0.057 0.000 0.910 139 L HN 0.173 nan 8.230 nan 0.000 0.437 140 Y N 0.677 121.020 120.300 0.072 0.000 2.263 140 Y HA -0.142 4.409 4.550 0.003 0.000 0.292 140 Y C 2.297 178.358 175.900 0.269 0.000 1.130 140 Y CA 0.981 59.185 58.100 0.173 0.000 1.179 140 Y CB -0.176 38.424 38.460 0.232 0.000 0.998 140 Y HN 0.032 nan 8.280 nan 0.000 0.532 141 I N -0.092 120.544 120.570 0.110 0.000 2.286 141 I HA -0.277 3.894 4.170 0.003 0.000 0.248 141 I C 2.476 178.587 176.117 -0.010 0.000 1.115 141 I CA 1.742 62.991 61.300 -0.085 0.000 1.392 141 I CB -0.432 37.387 38.000 -0.302 0.000 1.065 141 I HN 0.242 nan 8.210 nan 0.000 0.418 142 E N 1.243 121.397 120.200 -0.076 0.000 2.110 142 E HA -0.227 4.125 4.350 0.003 0.000 0.193 142 E C 2.361 178.844 176.600 -0.196 0.000 0.988 142 E CA 1.060 57.238 56.400 -0.370 0.000 0.804 142 E CB 0.131 29.373 29.700 -0.763 0.000 0.745 142 E HN 0.411 nan 8.360 nan 0.000 0.458 143 R N 0.058 120.515 120.500 -0.072 0.000 2.062 143 R HA -0.124 4.218 4.340 0.003 0.000 0.231 143 R C 2.414 178.713 176.300 -0.001 0.000 1.136 143 R CA 1.237 57.325 56.100 -0.020 0.000 0.948 143 R CB -0.272 30.078 30.300 0.083 0.000 0.845 143 R HN 0.214 nan 8.270 nan 0.000 0.430 144 I N 1.167 121.742 120.570 0.010 0.000 2.185 144 I HA -0.297 3.874 4.170 0.003 0.000 0.246 144 I C 2.493 178.658 176.117 0.080 0.000 1.088 144 I CA 1.547 62.891 61.300 0.073 0.000 1.347 144 I CB -1.512 36.563 38.000 0.125 0.000 1.041 144 I HN 0.198 nan 8.210 nan 0.000 0.415 145 A N 0.539 123.389 122.820 0.050 0.000 1.902 145 A HA -0.206 4.115 4.320 0.003 0.000 0.217 145 A C 2.333 179.939 177.584 0.036 0.000 1.181 145 A CA 1.482 53.552 52.037 0.055 0.000 0.623 145 A CB -0.410 18.637 19.000 0.079 0.000 0.818 145 A HN 0.343 nan 8.150 nan 0.000 0.443 146 K N -0.434 119.966 120.400 -0.001 0.000 2.057 146 K HA -0.072 4.250 4.320 0.003 0.000 0.206 146 K C 1.888 178.491 176.600 0.006 0.000 1.050 146 K CA 1.421 57.701 56.287 -0.012 0.000 0.935 146 K CB -0.507 31.965 32.500 -0.047 0.000 0.715 146 K HN 0.572 nan 8.250 nan 0.000 0.439 147 I N 1.449 122.031 120.570 0.021 0.000 2.127 147 I HA -0.298 3.874 4.170 0.003 0.000 0.241 147 I C 2.380 178.552 176.117 0.091 0.000 1.075 147 I CA 1.319 62.648 61.300 0.047 0.000 1.334 147 I CB -0.438 37.619 38.000 0.096 0.000 1.040 147 I HN 0.037 nan 8.210 nan 0.000 0.405 148 I N 0.309 120.954 120.570 0.124 0.000 2.236 148 I HA -0.367 3.805 4.170 0.003 0.000 0.249 148 I C 2.403 178.571 176.117 0.086 0.000 1.102 148 I CA 1.629 63.011 61.300 0.136 0.000 1.365 148 I CB -0.491 37.575 38.000 0.110 0.000 1.051 148 I HN 0.383 nan 8.210 nan 0.000 0.420 149 Q N 0.379 120.212 119.800 0.055 0.000 2.378 149 Q HA -0.109 4.232 4.340 0.003 0.000 0.205 149 Q C 1.801 177.819 176.000 0.029 0.000 0.954 149 Q CA 0.715 56.540 55.803 0.036 0.000 0.901 149 Q CB 0.031 28.784 28.738 0.025 0.000 0.981 149 Q HN 0.510 nan 8.270 nan 0.000 0.483 150 K N 0.169 120.587 120.400 0.029 0.000 2.418 150 K HA 0.102 4.424 4.320 0.003 0.000 0.195 150 K C 0.293 176.910 176.600 0.028 0.000 1.035 150 K CA 0.117 56.415 56.287 0.018 0.000 1.003 150 K CB 0.279 32.779 32.500 0.001 0.000 0.793 150 K HN 0.145 nan 8.250 nan 0.000 0.494 151 L N 2.648 123.902 121.223 0.052 0.000 2.417 151 L HA 0.167 4.508 4.340 0.003 0.000 0.268 151 L C -2.093 174.814 176.870 0.062 0.000 1.158 151 L CA -2.202 52.678 54.840 0.066 0.000 0.819 151 L CB -0.148 41.985 42.059 0.123 0.000 1.112 151 L HN -0.166 nan 8.230 nan 0.000 0.458 152 P HA -0.011 nan 4.420 nan 0.000 0.267 152 P C 0.239 177.584 177.300 0.076 0.000 1.200 152 P CA -0.159 62.977 63.100 0.060 0.000 0.772 152 P CB 0.642 32.379 31.700 0.060 0.000 0.855 153 K N 2.479 122.918 120.400 0.066 0.000 2.032 153 K HA -0.167 4.155 4.320 0.003 0.000 0.209 153 K C 1.669 178.341 176.600 0.121 0.000 1.048 153 K CA 1.376 57.703 56.287 0.066 0.000 0.927 153 K CB -0.080 32.454 32.500 0.057 0.000 0.712 153 K HN 0.216 nan 8.250 nan 0.000 0.441 154 R N 0.343 120.925 120.500 0.136 0.000 2.377 154 R HA -0.003 4.339 4.340 0.003 0.000 0.207 154 R C -0.275 176.173 176.300 0.247 0.000 1.075 154 R CA 0.116 56.323 56.100 0.179 0.000 1.035 154 R CB 0.093 30.457 30.300 0.107 0.000 0.857 154 R HN 0.015 nan 8.270 nan 0.000 0.475 155 V N 1.198 121.257 119.914 0.241 0.000 2.465 155 V HA 0.144 4.266 4.120 0.003 0.000 0.279 155 V C 0.215 176.516 176.094 0.344 0.000 1.045 155 V CA -0.393 62.072 62.300 0.275 0.000 0.938 155 V CB 1.330 33.286 31.823 0.221 0.000 0.986 155 V HN 0.229 nan 8.190 nan 0.000 0.467 156 H N 4.325 123.474 119.070 0.131 0.000 2.710 156 H HA 0.578 5.136 4.556 0.003 0.000 0.361 156 H C -1.091 174.300 175.328 0.106 0.000 1.175 156 H CA -0.997 55.117 56.048 0.109 0.000 1.206 156 H CB 2.543 32.358 29.762 0.088 0.000 1.750 156 H HN 0.328 nan 8.280 nan 0.000 0.553 157 I N 2.244 122.905 120.570 0.151 0.000 2.418 157 I HA 0.103 4.274 4.170 0.003 0.000 0.287 157 I C 0.040 176.214 176.117 0.096 0.000 1.008 157 I CA -0.382 60.943 61.300 0.042 0.000 1.104 157 I CB 1.235 39.218 38.000 -0.028 0.000 1.264 157 I HN 0.545 nan 8.210 nan 0.000 0.438 158 N N 5.988 124.756 118.700 0.114 0.000 2.408 158 N HA 0.450 5.192 4.740 0.003 0.000 0.280 158 N C -1.482 174.130 175.510 0.170 0.000 1.002 158 N CA -0.301 52.836 53.050 0.145 0.000 0.907 158 N CB 2.214 40.783 38.487 0.136 0.000 1.161 158 N HN 0.273 nan 8.380 nan 0.000 0.488 159 V N 4.799 124.829 119.914 0.193 0.000 2.328 159 V HA 0.410 4.532 4.120 0.003 0.000 0.278 159 V C -0.074 176.166 176.094 0.243 0.000 1.021 159 V CA -0.708 61.731 62.300 0.232 0.000 0.838 159 V CB 0.691 32.646 31.823 0.219 0.000 0.999 159 V HN 0.671 nan 8.190 nan 0.000 0.447 160 R N 3.286 123.930 120.500 0.241 0.000 2.599 160 R HA 0.833 5.174 4.340 0.003 0.000 0.295 160 R C -0.056 176.229 176.300 -0.026 0.000 0.963 160 R CA -0.671 55.493 56.100 0.107 0.000 0.883 160 R CB 1.990 32.316 30.300 0.044 0.000 1.171 160 R HN 0.665 nan 8.270 nan 0.000 0.450 161 G N 2.496 111.180 108.800 -0.192 0.000 2.371 161 G HA2 0.655 4.616 3.960 0.003 0.000 0.326 161 G HA3 0.655 4.616 3.960 0.003 0.000 0.326 161 G C -1.203 173.357 174.900 -0.566 0.000 1.127 161 G CA -0.627 44.369 45.100 -0.173 0.000 0.885 161 G HN 0.420 nan 8.290 nan 0.000 0.477 162 F N -0.176 119.812 119.950 0.064 0.000 2.599 162 F HA 0.689 5.218 4.527 0.002 0.000 0.311 162 F C 0.646 176.418 175.800 -0.047 0.000 1.076 162 F CA -0.747 57.260 58.000 0.011 0.000 0.937 162 F CB 2.791 41.801 39.000 0.017 0.000 1.282 162 F HN 0.689 nan 8.300 nan 0.000 0.460 163 T N -2.911 111.706 114.554 0.105 0.000 2.773 163 T HA 0.627 4.978 4.350 0.003 0.000 0.278 163 T C -0.914 173.789 174.700 0.005 0.000 1.011 163 T CA -0.722 61.393 62.100 0.025 0.000 1.014 163 T CB 2.010 70.885 68.868 0.012 0.000 1.293 163 T HN 0.550 nan 8.240 nan 0.000 0.554 164 D N -0.416 119.970 120.400 -0.024 0.000 2.538 164 D HA 0.348 4.990 4.640 0.003 0.000 0.262 164 D C -0.010 176.159 176.300 -0.218 0.000 1.186 164 D CA -0.410 53.545 54.000 -0.074 0.000 1.090 164 D CB -0.217 40.570 40.800 -0.021 0.000 1.187 164 D HN 0.419 nan 8.370 nan 0.000 0.614 165 D N -1.183 119.119 120.400 -0.165 0.000 2.369 165 D HA 0.086 4.728 4.640 0.003 0.000 0.211 165 D C -0.120 176.180 176.300 -0.001 0.000 1.077 165 D CA 0.182 54.056 54.000 -0.209 0.000 0.842 165 D CB -0.091 40.638 40.800 -0.118 0.000 0.947 165 D HN 0.459 nan 8.370 nan 0.000 0.509 166 T N -0.122 114.481 114.554 0.081 0.000 2.867 166 T HA 0.182 4.533 4.350 0.003 0.000 0.297 166 T C -2.408 172.418 174.700 0.209 0.000 0.989 166 T CA -1.490 60.683 62.100 0.121 0.000 1.159 166 T CB 0.746 69.668 68.868 0.089 0.000 0.928 166 T HN -0.150 nan 8.240 nan 0.000 0.538 167 P HA -0.036 nan 4.420 nan 0.000 0.260 167 P C 0.517 177.852 177.300 0.058 0.000 1.147 167 P CA 0.354 63.514 63.100 0.100 0.000 0.758 167 P CB 0.228 31.967 31.700 0.065 0.000 0.744 168 L N 2.810 124.026 121.223 -0.011 0.000 2.592 168 L HA 0.072 4.413 4.340 0.003 0.000 0.227 168 L C 1.320 178.196 176.870 0.011 0.000 1.127 168 L CA -0.232 54.586 54.840 -0.037 0.000 0.884 168 L CB 0.121 42.078 42.059 -0.169 0.000 1.065 168 L HN 0.242 nan 8.230 nan 0.000 0.457 169 V N 1.804 121.726 119.914 0.013 0.000 3.209 169 V HA -0.028 4.093 4.120 0.003 0.000 0.305 169 V C 1.444 177.550 176.094 0.019 0.000 1.127 169 V CA 1.502 63.811 62.300 0.014 0.000 1.235 169 V CB 0.827 32.659 31.823 0.016 0.000 0.987 169 V HN 0.625 nan 8.190 nan 0.000 0.499 170 K N 1.594 121.999 120.400 0.009 0.000 3.349 170 K HA -0.207 4.115 4.320 0.003 0.000 0.310 170 K C 0.410 177.013 176.600 0.005 0.000 1.267 170 K CA 2.328 58.619 56.287 0.007 0.000 0.920 170 K CB -3.045 29.463 32.500 0.014 0.000 1.240 170 K HN 2.127 nan 8.250 nan 0.000 0.453 171 T N -4.571 109.986 114.554 0.005 0.000 2.888 171 T HA 0.641 4.993 4.350 0.003 0.000 0.288 171 T C 1.120 175.754 174.700 -0.110 0.000 1.063 171 T CA -0.122 61.965 62.100 -0.022 0.000 1.010 171 T CB 1.719 70.643 68.868 0.094 0.000 1.214 171 T HN 0.662 nan 8.240 nan 0.000 0.533 172 R N -0.379 119.940 120.500 -0.302 0.000 2.189 172 R HA 0.079 4.420 4.340 0.003 0.000 0.223 172 R C -0.216 175.883 176.300 -0.334 0.000 1.092 172 R CA 0.457 56.332 56.100 -0.376 0.000 0.989 172 R CB -0.756 29.246 30.300 -0.495 0.000 0.876 172 R HN 0.463 nan 8.270 nan 0.000 0.457 173 F N 2.228 122.153 119.950 -0.042 0.000 2.495 173 F HA 0.177 4.705 4.527 0.002 0.000 0.365 173 F C 1.281 177.041 175.800 -0.067 0.000 1.090 173 F CA -0.299 57.667 58.000 -0.056 0.000 1.235 173 F CB 0.860 39.814 39.000 -0.076 0.000 1.119 173 F HN -0.219 nan 8.300 nan 0.000 0.562 174 K N 0.990 121.470 120.400 0.133 0.000 2.358 174 K HA 0.154 4.475 4.320 0.003 0.000 0.197 174 K C 0.031 176.653 176.600 0.037 0.000 1.025 174 K CA 0.267 56.587 56.287 0.055 0.000 1.104 174 K CB 0.212 32.734 32.500 0.038 0.000 0.855 174 K HN 0.677 nan 8.250 nan 0.000 0.531 175 S N -1.488 114.233 115.700 0.035 0.000 2.611 175 S HA 0.299 4.771 4.470 0.003 0.000 0.268 175 S C 0.520 175.044 174.600 -0.126 0.000 1.156 175 S CA -0.783 57.407 58.200 -0.017 0.000 0.817 175 S CB 0.766 64.040 63.200 0.123 0.000 1.122 175 S HN 0.133 nan 8.310 nan 0.000 0.466 176 H N 0.064 119.113 119.070 -0.035 0.000 2.457 176 H HA -0.005 4.553 4.556 0.002 0.000 0.294 176 H C 1.190 176.383 175.328 -0.226 0.000 1.064 176 H CA 1.871 57.821 56.048 -0.164 0.000 1.330 176 H CB -0.218 29.425 29.762 -0.197 0.000 1.395 176 H HN 0.679 nan 8.280 nan 0.000 0.541 177 Y N 1.717 122.037 120.300 0.033 0.000 2.097 177 Y HA -0.223 4.329 4.550 0.003 0.000 0.282 177 Y C 2.728 178.591 175.900 -0.062 0.000 1.152 177 Y CA 1.326 59.411 58.100 -0.026 0.000 1.136 177 Y CB -0.069 38.374 38.460 -0.028 0.000 0.975 177 Y HN 0.208 nan 8.280 nan 0.000 0.498 178 E N -0.233 120.026 120.200 0.097 0.000 2.070 178 E HA -0.278 4.074 4.350 0.003 0.000 0.197 178 E C 2.084 178.570 176.600 -0.190 0.000 1.004 178 E CA 1.538 57.980 56.400 0.070 0.000 0.805 178 E CB -0.411 29.432 29.700 0.238 0.000 0.744 178 E HN 0.299 nan 8.360 nan 0.000 0.451 179 L N 0.937 121.804 121.223 -0.594 0.000 1.994 179 L HA -0.139 4.203 4.340 0.003 0.000 0.208 179 L C 2.240 178.810 176.870 -0.499 0.000 1.071 179 L CA 2.224 56.431 54.840 -1.054 0.000 0.745 179 L CB -0.730 40.724 42.059 -1.008 0.000 0.892 179 L HN 0.040 nan 8.230 nan 0.000 0.431 180 A N -0.626 122.019 122.820 -0.291 0.000 1.978 180 A HA -0.106 4.215 4.320 0.003 0.000 0.220 180 A C 2.410 179.956 177.584 -0.064 0.000 1.170 180 A CA 1.851 53.781 52.037 -0.179 0.000 0.636 180 A CB -1.101 17.802 19.000 -0.161 0.000 0.810 180 A HN 0.614 nan 8.150 nan 0.000 0.448 181 A N -0.089 122.733 122.820 0.004 0.000 1.897 181 A HA -0.142 4.180 4.320 0.003 0.000 0.215 181 A C 2.015 179.694 177.584 0.157 0.000 1.181 181 A CA 1.380 53.516 52.037 0.166 0.000 0.620 181 A CB -0.600 18.518 19.000 0.198 0.000 0.821 181 A HN 0.609 nan 8.150 nan 0.000 0.443 182 N N -0.373 118.365 118.700 0.063 0.000 2.084 182 N HA -0.164 4.578 4.740 0.003 0.000 0.190 182 N C 1.997 177.553 175.510 0.077 0.000 1.030 182 N CA 1.410 54.526 53.050 0.110 0.000 0.849 182 N CB -0.223 38.356 38.487 0.154 0.000 1.012 182 N HN 0.461 nan 8.380 nan 0.000 0.423 183 R N 0.945 121.410 120.500 -0.058 0.000 2.097 183 R HA -0.125 4.217 4.340 0.003 0.000 0.236 183 R C 2.375 178.753 176.300 0.130 0.000 1.135 183 R CA 1.711 57.774 56.100 -0.061 0.000 0.934 183 R CB -0.447 29.606 30.300 -0.411 0.000 0.846 183 R HN 0.204 nan 8.270 nan 0.000 0.431 184 A N 0.315 123.213 122.820 0.130 0.000 1.902 184 A HA -0.230 4.092 4.320 0.003 0.000 0.217 184 A C 2.051 179.675 177.584 0.066 0.000 1.181 184 A CA 1.435 53.583 52.037 0.185 0.000 0.623 184 A CB -0.789 18.379 19.000 0.280 0.000 0.818 184 A HN 0.514 nan 8.150 nan 0.000 0.443 185 Y N 0.505 120.659 120.300 -0.243 0.000 2.145 185 Y HA -0.192 4.359 4.550 0.003 0.000 0.286 185 Y C 2.493 178.225 175.900 -0.279 0.000 1.145 185 Y CA 1.984 59.728 58.100 -0.594 0.000 1.148 185 Y CB -0.363 37.646 38.460 -0.752 0.000 0.981 185 Y HN 0.223 nan 8.280 nan 0.000 0.507 186 R N -0.514 119.828 120.500 -0.265 0.000 2.080 186 R HA -0.164 4.178 4.340 0.003 0.000 0.236 186 R C 2.230 178.388 176.300 -0.237 0.000 1.137 186 R CA 1.908 57.846 56.100 -0.270 0.000 0.943 186 R CB -0.892 29.393 30.300 -0.026 0.000 0.846 186 R HN 0.301 nan 8.270 nan 0.000 0.431 187 V N 1.505 121.346 119.914 -0.121 0.000 2.343 187 V HA -0.296 3.826 4.120 0.003 0.000 0.247 187 V C 2.457 178.446 176.094 -0.174 0.000 1.051 187 V CA 1.760 63.956 62.300 -0.173 0.000 1.036 187 V CB -0.445 31.294 31.823 -0.140 0.000 0.654 187 V HN 0.384 nan 8.190 nan 0.000 0.451 188 M N -0.266 119.247 119.600 -0.144 0.000 2.082 188 M HA -0.288 4.193 4.480 0.003 0.000 0.258 188 M C 2.337 178.509 176.300 -0.213 0.000 1.069 188 M CA 2.243 57.465 55.300 -0.130 0.000 1.102 188 M CB -0.248 32.299 32.600 -0.088 0.000 1.336 188 M HN 0.232 nan 8.290 nan 0.000 0.404 189 K N -0.609 119.563 120.400 -0.380 0.000 2.097 189 K HA -0.122 4.200 4.320 0.003 0.000 0.206 189 K C 1.563 177.997 176.600 -0.277 0.000 1.049 189 K CA 1.413 57.470 56.287 -0.384 0.000 0.933 189 K CB -0.002 32.145 32.500 -0.588 0.000 0.717 189 K HN 0.264 nan 8.250 nan 0.000 0.442 190 V N 1.486 121.241 119.914 -0.265 0.000 2.358 190 V HA -0.238 3.884 4.120 0.003 0.000 0.246 190 V C 2.224 178.218 176.094 -0.167 0.000 1.047 190 V CA 1.496 63.644 62.300 -0.255 0.000 1.035 190 V CB -0.351 31.343 31.823 -0.215 0.000 0.658 190 V HN 0.313 nan 8.190 nan 0.000 0.452 191 L N -0.540 120.622 121.223 -0.102 0.000 2.013 191 L HA -0.247 4.094 4.340 0.003 0.000 0.212 191 L C 2.376 179.237 176.870 -0.015 0.000 1.073 191 L CA 1.912 56.743 54.840 -0.015 0.000 0.753 191 L CB -0.596 41.455 42.059 -0.013 0.000 0.890 191 L HN 0.265 nan 8.230 nan 0.000 0.432 192 I N -0.704 119.826 120.570 -0.066 0.000 2.179 192 I HA -0.339 3.833 4.170 0.003 0.000 0.242 192 I C 2.776 178.845 176.117 -0.080 0.000 1.088 192 I CA 1.375 62.639 61.300 -0.060 0.000 1.357 192 I CB -0.433 37.525 38.000 -0.070 0.000 1.051 192 I HN 0.402 nan 8.210 nan 0.000 0.409 193 Q N 0.841 120.542 119.800 -0.165 0.000 2.112 193 Q HA -0.251 4.091 4.340 0.003 0.000 0.206 193 Q C 1.674 177.558 176.000 -0.194 0.000 0.987 193 Q CA 1.946 57.605 55.803 -0.241 0.000 0.858 193 Q CB -0.214 28.280 28.738 -0.407 0.000 0.905 193 Q HN 0.624 nan 8.270 nan 0.000 0.420 194 Y N -1.358 118.913 120.300 -0.049 0.000 2.462 194 Y HA 0.188 4.739 4.550 0.003 0.000 0.293 194 Y C 1.262 177.147 175.900 -0.025 0.000 1.195 194 Y CA -0.072 58.006 58.100 -0.035 0.000 1.276 194 Y CB 0.821 39.258 38.460 -0.038 0.000 1.082 194 Y HN 0.434 nan 8.280 nan 0.000 0.514 195 G N -0.429 108.429 108.800 0.097 0.000 2.192 195 G HA2 -0.237 3.725 3.960 0.003 0.000 0.193 195 G HA3 -0.237 3.725 3.960 0.003 0.000 0.193 195 G C -0.233 174.689 174.900 0.037 0.000 0.999 195 G CA -0.280 44.855 45.100 0.058 0.000 0.659 195 G HN 0.026 nan 8.290 nan 0.000 0.503 196 V N 2.482 122.418 119.914 0.036 0.000 2.439 196 V HA 0.191 4.312 4.120 0.003 0.000 0.271 196 V C 0.950 177.046 176.094 0.003 0.000 1.040 196 V CA -0.539 61.774 62.300 0.021 0.000 1.002 196 V CB 0.967 32.806 31.823 0.025 0.000 1.000 196 V HN 0.399 nan 8.190 nan 0.000 0.477 197 N N 8.002 126.699 118.700 -0.005 0.000 2.411 197 N HA 0.034 4.775 4.740 0.003 0.000 0.261 197 N C -1.364 174.136 175.510 -0.017 0.000 1.248 197 N CA -0.934 52.109 53.050 -0.011 0.000 0.885 197 N CB 1.478 39.956 38.487 -0.015 0.000 1.062 197 N HN 0.440 nan 8.380 nan 0.000 0.471 198 P HA -0.170 nan 4.420 nan 0.000 0.218 198 P C 0.860 178.173 177.300 0.022 0.000 1.146 198 P CA 1.220 64.330 63.100 0.017 0.000 0.813 198 P CB 0.227 31.943 31.700 0.026 0.000 0.778 199 N N -0.012 118.692 118.700 0.006 0.000 2.348 199 N HA -0.180 4.562 4.740 0.003 0.000 0.185 199 N C 1.586 177.052 175.510 -0.074 0.000 1.019 199 N CA 1.149 54.207 53.050 0.013 0.000 0.880 199 N CB -0.399 38.101 38.487 0.022 0.000 0.965 199 N HN 0.229 nan 8.380 nan 0.000 0.437 200 Q N -0.915 118.769 119.800 -0.193 0.000 2.319 200 Q HA 0.233 4.575 4.340 0.003 0.000 0.202 200 Q C -0.425 175.509 176.000 -0.110 0.000 0.896 200 Q CA 0.015 55.551 55.803 -0.446 0.000 0.942 200 Q CB 0.770 29.291 28.738 -0.363 0.000 1.083 200 Q HN 0.346 nan 8.270 nan 0.000 0.510 201 L N 0.505 121.738 121.223 0.017 0.000 2.342 201 L HA 0.510 4.852 4.340 0.003 0.000 0.271 201 L C -0.199 176.760 176.870 0.148 0.000 1.008 201 L CA -0.611 54.279 54.840 0.084 0.000 0.818 201 L CB 1.982 44.081 42.059 0.067 0.000 1.296 201 L HN -0.006 nan 8.230 nan 0.000 0.427 202 S N 1.212 117.018 115.700 0.177 0.000 2.625 202 S HA 0.785 5.257 4.470 0.003 0.000 0.271 202 S C -1.156 173.612 174.600 0.279 0.000 1.161 202 S CA -0.758 57.565 58.200 0.205 0.000 0.820 202 S CB 2.108 65.374 63.200 0.109 0.000 1.137 202 S HN 0.480 nan 8.310 nan 0.000 0.470 203 F N -0.881 119.112 119.950 0.071 0.000 2.613 203 F HA 0.938 5.466 4.527 0.002 0.000 0.310 203 F C -1.022 174.797 175.800 0.032 0.000 1.085 203 F CA -0.660 57.383 58.000 0.072 0.000 0.945 203 F CB 1.587 40.654 39.000 0.111 0.000 1.298 203 F HN 0.687 nan 8.300 nan 0.000 0.455 204 S N 0.917 116.617 115.700 0.001 0.000 2.541 204 S HA 0.631 5.102 4.470 0.003 0.000 0.271 204 S C -1.447 173.110 174.600 -0.071 0.000 1.133 204 S CA -0.916 57.181 58.200 -0.171 0.000 0.876 204 S CB 1.673 64.772 63.200 -0.167 0.000 1.105 204 S HN 0.892 nan 8.310 nan 0.000 0.470 205 S N 0.504 116.104 115.700 -0.168 0.000 2.454 205 S HA 0.605 5.076 4.470 0.003 0.000 0.306 205 S C -1.042 173.447 174.600 -0.185 0.000 1.100 205 S CA -0.438 57.714 58.200 -0.080 0.000 1.087 205 S CB 0.430 63.681 63.200 0.086 0.000 1.019 205 S HN 0.694 nan 8.310 nan 0.000 0.480 206 Y N 3.628 123.772 120.300 -0.260 0.000 2.531 206 Y HA 0.319 4.870 4.550 0.002 0.000 0.249 206 Y C 1.785 177.427 175.900 -0.431 0.000 1.168 206 Y CA 0.208 58.193 58.100 -0.192 0.000 1.226 206 Y CB 0.284 38.553 38.460 -0.317 0.000 1.177 206 Y HN 1.075 nan 8.280 nan 0.000 0.527 207 G N 1.206 109.626 108.800 -0.632 0.000 2.614 207 G HA2 -0.422 3.540 3.960 0.003 0.000 0.303 207 G HA3 -0.422 3.540 3.960 0.003 0.000 0.303 207 G C 1.126 175.795 174.900 -0.385 0.000 1.270 207 G CA 0.785 45.330 45.100 -0.925 0.000 0.988 207 G HN 0.609 nan 8.290 nan 0.000 0.551 208 S N 0.239 115.713 115.700 -0.377 0.000 2.660 208 S HA 0.457 4.929 4.470 0.003 0.000 0.227 208 S C 0.924 175.459 174.600 -0.109 0.000 0.948 208 S CA 1.068 59.114 58.200 -0.257 0.000 0.948 208 S CB -0.383 62.530 63.200 -0.479 0.000 0.779 208 S HN 1.791 nan 8.310 nan 0.000 0.487 209 T N -0.615 113.924 114.554 -0.025 0.000 2.897 209 T HA 0.405 4.757 4.350 0.003 0.000 0.278 209 T C 0.152 174.952 174.700 0.166 0.000 0.981 209 T CA -0.711 61.437 62.100 0.080 0.000 0.973 209 T CB 0.202 69.156 68.868 0.143 0.000 1.092 209 T HN 0.213 nan 8.240 nan 0.000 0.543 210 N N 1.292 120.063 118.700 0.118 0.000 2.699 210 N HA -0.098 4.644 4.740 0.003 0.000 0.256 210 N C -2.328 173.154 175.510 -0.047 0.000 0.993 210 N CA 0.511 53.593 53.050 0.055 0.000 0.759 210 N CB -1.293 37.243 38.487 0.081 0.000 0.906 210 N HN 0.666 nan 8.380 nan 0.000 0.541 211 P HA 0.079 nan 4.420 nan 0.000 0.269 211 P C 1.114 178.335 177.300 -0.130 0.000 1.209 211 P CA -0.283 62.764 63.100 -0.088 0.000 0.776 211 P CB 0.858 32.527 31.700 -0.051 0.000 0.876 212 I N 0.607 121.080 120.570 -0.161 0.000 3.783 212 I HA 0.217 4.389 4.170 0.003 0.000 0.310 212 I C 0.613 176.675 176.117 -0.092 0.000 1.274 212 I CA 0.400 61.608 61.300 -0.152 0.000 1.294 212 I CB 0.030 37.910 38.000 -0.201 0.000 1.051 212 I HN 0.475 nan 8.210 nan 0.000 0.435 213 A N -0.293 122.484 122.820 -0.071 0.000 2.594 213 A HA 0.732 5.054 4.320 0.003 0.000 0.291 213 A C -2.637 174.925 177.584 -0.038 0.000 1.105 213 A CA -1.271 50.737 52.037 -0.048 0.000 0.694 213 A CB 0.277 19.253 19.000 -0.040 0.000 1.291 213 A HN -0.145 nan 8.150 nan 0.000 0.410 214 P HA -0.017 nan 4.420 nan 0.000 0.268 214 P C -0.664 176.624 177.300 -0.020 0.000 1.189 214 P CA 0.500 63.587 63.100 -0.022 0.000 0.771 214 P CB 0.221 31.911 31.700 -0.017 0.000 0.822 215 N N 1.424 120.113 118.700 -0.019 0.000 2.936 215 N HA 0.129 4.871 4.740 0.003 0.000 0.243 215 N C 0.010 175.514 175.510 -0.011 0.000 1.149 215 N CA -0.176 52.864 53.050 -0.017 0.000 0.914 215 N CB 0.200 38.672 38.487 -0.026 0.000 1.179 215 N HN 0.339 nan 8.380 nan 0.000 0.502 216 D N -1.310 119.086 120.400 -0.006 0.000 2.181 216 D HA 0.010 4.652 4.640 0.003 0.000 0.282 216 D C -0.070 176.231 176.300 0.001 0.000 1.244 216 D CA 0.138 54.136 54.000 -0.003 0.000 1.190 216 D CB -0.386 40.411 40.800 -0.005 0.000 1.845 216 D HN 0.221 nan 8.370 nan 0.000 0.485 217 S N 0.277 115.977 115.700 0.000 0.000 2.638 217 S HA 0.465 4.937 4.470 0.003 0.000 0.298 217 S C 1.119 175.723 174.600 0.007 0.000 1.111 217 S CA -0.661 57.541 58.200 0.003 0.000 1.027 217 S CB 2.539 65.740 63.200 0.001 0.000 1.064 217 S HN 0.151 nan 8.310 nan 0.000 0.525 218 L N 1.511 122.741 121.223 0.010 0.000 1.971 218 L HA -0.115 4.227 4.340 0.003 0.000 0.215 218 L C 2.219 179.098 176.870 0.015 0.000 1.072 218 L CA 2.291 57.141 54.840 0.015 0.000 0.758 218 L CB -1.446 40.623 42.059 0.017 0.000 0.889 218 L HN 0.874 nan 8.230 nan 0.000 0.433 219 E N 0.171 120.377 120.200 0.011 0.000 2.086 219 E HA -0.256 4.095 4.350 0.003 0.000 0.200 219 E C 2.031 178.635 176.600 0.006 0.000 1.012 219 E CA 2.272 58.678 56.400 0.008 0.000 0.812 219 E CB -0.496 29.206 29.700 0.003 0.000 0.743 219 E HN 0.696 nan 8.360 nan 0.000 0.453 220 N N -0.377 118.324 118.700 0.002 0.000 2.135 220 N HA -0.030 4.711 4.740 0.003 0.000 0.186 220 N C 1.728 177.237 175.510 -0.001 0.000 1.027 220 N CA 0.725 53.772 53.050 -0.004 0.000 0.849 220 N CB 0.022 38.504 38.487 -0.009 0.000 1.002 220 N HN -0.010 nan 8.380 nan 0.000 0.425 221 R N 0.780 121.283 120.500 0.004 0.000 2.115 221 R HA -0.200 4.142 4.340 0.003 0.000 0.239 221 R C 2.323 178.636 176.300 0.021 0.000 1.133 221 R CA 1.662 57.766 56.100 0.007 0.000 0.935 221 R CB -0.515 29.792 30.300 0.010 0.000 0.853 221 R HN 0.334 nan 8.270 nan 0.000 0.433 222 M N 1.037 120.658 119.600 0.034 0.000 2.195 222 M HA -0.227 4.254 4.480 0.003 0.000 0.260 222 M C 1.608 177.948 176.300 0.066 0.000 1.066 222 M CA 1.723 57.057 55.300 0.057 0.000 1.089 222 M CB -0.139 32.497 32.600 0.060 0.000 1.377 222 M HN 0.020 nan 8.290 nan 0.000 0.411 223 K N 0.345 120.769 120.400 0.039 0.000 2.211 223 K HA -0.118 4.204 4.320 0.003 0.000 0.204 223 K C 1.330 177.946 176.600 0.026 0.000 1.047 223 K CA 1.093 57.398 56.287 0.030 0.000 0.935 223 K CB -0.498 32.001 32.500 -0.001 0.000 0.728 223 K HN 0.546 nan 8.250 nan 0.000 0.452 224 N N 1.196 119.907 118.700 0.018 0.000 2.494 224 N HA -0.063 4.679 4.740 0.003 0.000 0.182 224 N C 0.037 175.597 175.510 0.083 0.000 1.076 224 N CA 0.356 53.412 53.050 0.010 0.000 0.908 224 N CB -0.010 38.471 38.487 -0.010 0.000 0.967 224 N HN 0.143 nan 8.380 nan 0.000 0.449 225 N N 2.533 121.299 118.700 0.110 0.000 2.555 225 N HA 0.050 4.792 4.740 0.003 0.000 0.244 225 N C -0.076 175.619 175.510 0.308 0.000 1.114 225 N CA 0.142 53.285 53.050 0.155 0.000 0.963 225 N CB 0.656 39.217 38.487 0.125 0.000 1.276 225 N HN 0.282 nan 8.380 nan 0.000 0.510 226 R N -0.233 120.483 120.500 0.361 0.000 2.663 226 R HA 0.386 4.728 4.340 0.003 0.000 0.267 226 R C -2.102 174.554 176.300 0.594 0.000 1.038 226 R CA -0.607 55.792 56.100 0.498 0.000 0.886 226 R CB 0.485 30.958 30.300 0.287 0.000 1.249 226 R HN -0.096 nan 8.270 nan 0.000 0.463 227 V N 1.799 122.108 119.914 0.658 0.000 2.435 227 V HA 0.429 4.550 4.120 0.003 0.000 0.290 227 V C -0.028 176.380 176.094 0.523 0.000 1.030 227 V CA -0.592 62.082 62.300 0.623 0.000 0.881 227 V CB 1.596 33.814 31.823 0.659 0.000 0.983 227 V HN 0.714 nan 8.190 nan 0.000 0.445 228 E N 3.939 124.453 120.200 0.525 0.000 2.183 228 E HA 0.499 4.851 4.350 0.003 0.000 0.271 228 E C -1.149 175.677 176.600 0.376 0.000 0.919 228 E CA -0.815 55.820 56.400 0.392 0.000 0.781 228 E CB 2.034 32.059 29.700 0.541 0.000 1.140 228 E HN 0.381 nan 8.360 nan 0.000 0.402 229 I N 3.533 124.200 120.570 0.162 0.000 2.304 229 I HA 0.250 4.422 4.170 0.003 0.000 0.291 229 I C -0.590 175.501 176.117 -0.044 0.000 1.018 229 I CA -0.296 61.026 61.300 0.036 0.000 1.260 229 I CB -0.117 37.781 38.000 -0.171 0.000 1.390 229 I HN 0.437 nan 8.210 nan 0.000 0.475 230 F N 6.327 126.181 119.950 -0.159 0.000 2.444 230 F HA 0.482 5.011 4.527 0.003 0.000 0.342 230 F C 0.060 175.756 175.800 -0.174 0.000 1.121 230 F CA -0.533 57.419 58.000 -0.081 0.000 0.997 230 F CB 1.229 40.258 39.000 0.048 0.000 1.130 230 F HN 0.178 nan 8.300 nan 0.000 0.454 231 F N 1.292 121.330 119.950 0.146 0.000 2.379 231 F HA 0.449 4.978 4.527 0.003 0.000 0.332 231 F C 0.566 176.462 175.800 0.161 0.000 1.096 231 F CA -0.515 57.566 58.000 0.135 0.000 1.105 231 F CB 1.521 40.562 39.000 0.070 0.000 1.189 231 F HN 0.251 nan 8.300 nan 0.000 0.515 232 S N 1.745 117.645 115.700 0.333 0.000 2.718 232 S HA 0.535 5.007 4.470 0.003 0.000 0.294 232 S C -0.756 173.966 174.600 0.204 0.000 1.157 232 S CA -0.263 58.078 58.200 0.234 0.000 1.121 232 S CB 0.651 63.973 63.200 0.204 0.000 1.015 232 S HN 0.752 nan 8.310 nan 0.000 0.479 233 T N 3.032 117.681 114.554 0.159 0.000 2.923 233 T HA 0.471 4.823 4.350 0.003 0.000 0.311 233 T C -1.270 173.479 174.700 0.081 0.000 1.183 233 T CA -0.689 61.486 62.100 0.125 0.000 1.020 233 T CB 1.326 70.266 68.868 0.120 0.000 1.165 233 T HN 0.726 nan 8.240 nan 0.000 0.482 234 D N 2.113 122.552 120.400 0.065 0.000 2.433 234 D HA 0.552 5.193 4.640 0.003 0.000 0.255 234 D C 1.444 177.766 176.300 0.036 0.000 1.226 234 D CA -0.023 54.004 54.000 0.045 0.000 1.015 234 D CB 0.407 41.230 40.800 0.038 0.000 1.091 234 D HN 0.537 nan 8.370 nan 0.000 0.527 235 A N 0.092 122.927 122.820 0.025 0.000 1.929 235 A HA -0.160 4.161 4.320 0.003 0.000 0.216 235 A C 1.846 179.438 177.584 0.015 0.000 1.176 235 A CA 1.037 53.083 52.037 0.016 0.000 0.628 235 A CB -0.715 18.291 19.000 0.011 0.000 0.816 235 A HN 0.603 nan 8.150 nan 0.000 0.444 236 N N 0.714 119.425 118.700 0.019 0.000 2.106 236 N HA -0.123 4.619 4.740 0.003 0.000 0.188 236 N C 0.838 176.362 175.510 0.023 0.000 1.029 236 N CA 1.554 54.615 53.050 0.019 0.000 0.848 236 N CB -0.526 37.973 38.487 0.020 0.000 1.007 236 N HN 0.375 nan 8.380 nan 0.000 0.423 237 D N 1.220 121.638 120.400 0.029 0.000 2.264 237 D HA -0.064 4.578 4.640 0.003 0.000 0.208 237 D C 2.066 178.380 176.300 0.023 0.000 0.966 237 D CA 0.084 54.104 54.000 0.033 0.000 0.864 237 D CB -0.234 40.596 40.800 0.050 0.000 0.933 237 D HN 0.189 nan 8.370 nan 0.000 0.499 238 L N 0.619 121.853 121.223 0.018 0.000 2.012 238 L HA -0.228 4.114 4.340 0.003 0.000 0.210 238 L C 2.118 178.995 176.870 0.013 0.000 1.073 238 L CA 1.298 56.138 54.840 -0.001 0.000 0.748 238 L CB -0.197 41.858 42.059 -0.007 0.000 0.891 238 L HN -0.084 nan 8.230 nan 0.000 0.431 239 S N -0.193 115.525 115.700 0.030 0.000 2.387 239 S HA -0.242 4.230 4.470 0.003 0.000 0.230 239 S C 1.823 176.465 174.600 0.070 0.000 1.035 239 S CA 1.757 60.003 58.200 0.077 0.000 1.014 239 S CB -0.299 62.934 63.200 0.056 0.000 0.836 239 S HN 0.454 nan 8.310 nan 0.000 0.466 240 K N 0.783 121.199 120.400 0.028 0.000 2.057 240 K HA 0.058 4.379 4.320 0.003 0.000 0.206 240 K C 1.973 178.562 176.600 -0.019 0.000 1.050 240 K CA 1.150 57.439 56.287 0.004 0.000 0.935 240 K CB -0.329 32.175 32.500 0.007 0.000 0.715 240 K HN 0.358 nan 8.250 nan 0.000 0.439 241 I N 0.324 120.873 120.570 -0.035 0.000 2.315 241 I HA -0.247 3.924 4.170 0.003 0.000 0.248 241 I C 2.539 178.601 176.117 -0.091 0.000 1.117 241 I CA 1.209 62.440 61.300 -0.115 0.000 1.404 241 I CB -0.395 37.454 38.000 -0.252 0.000 1.071 241 I HN 0.214 nan 8.210 nan 0.000 0.419 242 H N 0.695 119.687 119.070 -0.129 0.000 2.353 242 H HA -0.118 4.440 4.556 0.003 0.000 0.300 242 H C 2.339 177.635 175.328 -0.053 0.000 1.090 242 H CA 1.960 57.952 56.048 -0.094 0.000 1.327 242 H CB -0.025 29.693 29.762 -0.073 0.000 1.383 242 H HN 0.077 nan 8.280 nan 0.000 0.508 243 S N -0.754 114.834 115.700 -0.186 0.000 2.371 243 S HA -0.005 4.467 4.470 0.003 0.000 0.224 243 S C 2.241 176.755 174.600 -0.144 0.000 1.029 243 S CA 1.000 59.071 58.200 -0.215 0.000 0.978 243 S CB -0.124 63.011 63.200 -0.109 0.000 0.833 243 S HN 0.399 nan 8.310 nan 0.000 0.466 244 I N 1.210 121.723 120.570 -0.094 0.000 2.163 244 I HA -0.162 4.009 4.170 0.003 0.000 0.240 244 I C 2.039 178.117 176.117 -0.067 0.000 1.081 244 I CA 0.968 62.224 61.300 -0.074 0.000 1.353 244 I CB -0.341 37.629 38.000 -0.049 0.000 1.054 244 I HN 0.234 nan 8.210 nan 0.000 0.407 245 L N 0.171 121.381 121.223 -0.023 0.000 2.013 245 L HA -0.317 4.025 4.340 0.003 0.000 0.212 245 L C 2.368 179.327 176.870 0.149 0.000 1.073 245 L CA 1.562 56.480 54.840 0.130 0.000 0.753 245 L CB -0.757 41.386 42.059 0.140 0.000 0.890 245 L HN 0.368 nan 8.230 nan 0.000 0.432 246 D N -0.149 120.247 120.400 -0.006 0.000 2.123 246 D HA -0.192 4.449 4.640 0.003 0.000 0.196 246 D C 1.877 178.155 176.300 -0.037 0.000 0.992 246 D CA 1.081 55.060 54.000 -0.035 0.000 0.833 246 D CB 0.010 40.688 40.800 -0.203 0.000 0.954 246 D HN 0.335 nan 8.370 nan 0.000 0.455 247 N N 0.662 119.312 118.700 -0.083 0.000 2.188 247 N HA -0.168 4.573 4.740 0.003 0.000 0.184 247 N C 1.747 177.173 175.510 -0.140 0.000 1.018 247 N CA 0.741 53.735 53.050 -0.094 0.000 0.858 247 N CB -0.144 38.287 38.487 -0.094 0.000 0.989 247 N HN 0.262 nan 8.380 nan 0.000 0.426 248 E N -0.034 120.026 120.200 -0.233 0.000 2.150 248 E HA -0.032 4.319 4.350 0.003 0.000 0.193 248 E C -0.049 176.183 176.600 -0.612 0.000 0.985 248 E CA 0.966 57.061 56.400 -0.509 0.000 0.814 248 E CB -0.016 29.195 29.700 -0.815 0.000 0.752 248 E HN 0.225 nan 8.360 nan 0.000 0.466 249 F N 0.725 120.669 119.950 -0.011 0.000 2.893 249 F HA 0.444 4.973 4.527 0.003 0.000 0.340 249 F C 0.175 175.966 175.800 -0.015 0.000 1.300 249 F CA -0.397 57.602 58.000 -0.002 0.000 1.227 249 F CB 0.044 39.050 39.000 0.009 0.000 1.044 249 F HN -0.074 nan 8.300 nan 0.000 0.512 250 N N 0.000 118.741 118.700 0.069 0.000 1.763 250 N HA 0.000 4.742 4.740 0.003 0.000 0.220 250 N CA 0.000 53.073 53.050 0.039 0.000 0.885 250 N CB 0.000 38.507 38.487 0.033 0.000 1.341 250 N HN 0.000 nan 8.380 nan 0.000 0.667