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 3cyq_1_A DATA FIRST_RESID 119 DATA SEQUENCE GIDPFTFENA TSDAINQDMM LYIERIAKII QKLPKRVHIN VRGFTDDTPL DATA SEQUENCE VKTRFKSHYE LAANRAYRVM KVLIQYGVNP NQLSFSSYGS TNPIAPNDSL DATA SEQUENCE ENRMKNNRVE IFFSTDANDL SKIHSILDNE FNP 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 3.960 3.960 -0.000 0.000 0.244 119 G C 0.000 174.817 174.900 -0.138 0.000 0.946 119 G CA 0.000 45.054 45.100 -0.077 0.000 0.502 120 I N 3.013 123.475 120.570 -0.180 0.000 2.336 120 I HA 0.376 4.546 4.170 -0.000 0.000 0.292 120 I C -0.778 175.208 176.117 -0.218 0.000 0.991 120 I CA -0.575 60.535 61.300 -0.317 0.000 1.227 120 I CB 1.726 39.517 38.000 -0.349 0.000 1.366 120 I HN 0.167 nan 8.210 nan 0.000 0.466 121 D N 7.817 128.093 120.400 -0.208 0.000 2.339 121 D HA 0.262 4.902 4.640 -0.000 0.000 0.245 121 D C -2.135 174.097 176.300 -0.113 0.000 1.115 121 D CA -0.845 53.075 54.000 -0.135 0.000 0.917 121 D CB 0.782 41.484 40.800 -0.164 0.000 1.192 121 D HN 0.207 nan 8.370 nan 0.000 0.428 122 P HA 0.205 nan 4.420 nan 0.000 0.279 122 P C -0.529 176.684 177.300 -0.146 0.000 1.282 122 P CA -0.479 62.488 63.100 -0.222 0.000 0.788 122 P CB 0.366 32.031 31.700 -0.057 0.000 1.139 123 F N -0.328 119.704 119.950 0.136 0.000 2.375 123 F HA 0.294 4.821 4.527 -0.000 0.000 0.362 123 F C 1.161 176.998 175.800 0.062 0.000 1.129 123 F CA -0.353 57.693 58.000 0.077 0.000 1.154 123 F CB -0.478 38.526 39.000 0.008 0.000 1.205 123 F HN 0.063 nan 8.300 nan 0.000 0.513 124 T N 0.536 115.177 114.554 0.145 0.000 2.837 124 T HA 0.604 4.954 4.350 -0.000 0.000 0.285 124 T C -0.515 174.176 174.700 -0.015 0.000 0.984 124 T CA -0.579 61.606 62.100 0.141 0.000 1.049 124 T CB 0.567 69.499 68.868 0.107 0.000 0.947 124 T HN 0.174 nan 8.240 nan 0.000 0.472 125 F N 2.171 122.189 119.950 0.113 0.000 2.410 125 F HA 0.338 4.865 4.527 -0.000 0.000 0.348 125 F C 1.800 177.644 175.800 0.072 0.000 1.106 125 F CA -0.701 57.353 58.000 0.091 0.000 1.163 125 F CB 1.236 40.285 39.000 0.081 0.000 1.129 125 F HN 0.636 nan 8.300 nan 0.000 0.516 126 E N 1.696 121.985 120.200 0.148 0.000 2.085 126 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 126 E C 0.271 176.939 176.600 0.114 0.000 0.994 126 E CA 1.029 57.488 56.400 0.098 0.000 0.801 126 E CB -0.170 29.572 29.700 0.069 0.000 0.743 126 E HN 0.713 nan 8.360 nan 0.000 0.453 127 N N -2.298 116.490 118.700 0.147 0.000 2.405 127 N HA 0.326 5.066 4.740 -0.000 0.000 0.285 127 N C 0.677 176.270 175.510 0.139 0.000 1.262 127 N CA 0.222 53.346 53.050 0.124 0.000 0.773 127 N CB 1.625 40.172 38.487 0.101 0.000 1.490 127 N HN -0.158 nan 8.380 nan 0.000 0.486 128 A N 0.506 123.393 122.820 0.112 0.000 1.948 128 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 128 A C 1.837 179.483 177.584 0.102 0.000 1.177 128 A CA 2.727 54.828 52.037 0.107 0.000 0.636 128 A CB -1.198 17.861 19.000 0.099 0.000 0.815 128 A HN 0.896 nan 8.150 nan 0.000 0.449 129 T N -4.388 110.233 114.554 0.113 0.000 3.069 129 T HA 0.344 4.694 4.350 -0.000 0.000 0.252 129 T C 0.606 175.411 174.700 0.176 0.000 1.053 129 T CA 0.561 62.742 62.100 0.135 0.000 0.964 129 T CB -0.054 68.907 68.868 0.155 0.000 1.005 129 T HN 0.218 nan 8.240 nan 0.000 0.532 130 S N 1.986 117.771 115.700 0.143 0.000 2.525 130 S HA 0.431 4.901 4.470 -0.000 0.000 0.290 130 S C 0.069 174.721 174.600 0.087 0.000 1.152 130 S CA -0.618 57.693 58.200 0.184 0.000 1.072 130 S CB 1.027 64.348 63.200 0.201 0.000 1.027 130 S HN 0.507 nan 8.310 nan 0.000 0.500 131 D N 2.200 122.664 120.400 0.107 0.000 2.424 131 D HA 0.241 4.881 4.640 -0.000 0.000 0.220 131 D C 0.384 176.844 176.300 0.267 0.000 1.150 131 D CA -0.310 53.687 54.000 -0.004 0.000 0.831 131 D CB -0.170 40.595 40.800 -0.058 0.000 0.981 131 D HN 0.453 nan 8.370 nan 0.000 0.500 132 A N 0.996 124.000 122.820 0.306 0.000 2.492 132 A HA 0.362 4.682 4.320 -0.000 0.000 0.254 132 A C 0.350 178.084 177.584 0.251 0.000 1.091 132 A CA -0.251 51.927 52.037 0.236 0.000 0.768 132 A CB -0.092 19.004 19.000 0.159 0.000 1.028 132 A HN 0.362 nan 8.150 nan 0.000 0.498 133 I N 4.036 124.690 120.570 0.140 0.000 2.291 133 I HA 0.118 4.287 4.170 -0.000 0.000 0.290 133 I C 0.261 176.372 176.117 -0.010 0.000 1.050 133 I CA -0.618 60.684 61.300 0.004 0.000 1.245 133 I CB 0.447 38.439 38.000 -0.013 0.000 1.405 133 I HN 0.868 nan 8.210 nan 0.000 0.478 134 N N 5.441 124.122 118.700 -0.032 0.000 2.364 134 N HA 0.024 4.764 4.740 -0.000 0.000 0.264 134 N C 0.707 176.215 175.510 -0.003 0.000 1.263 134 N CA -0.422 52.623 53.050 -0.007 0.000 0.959 134 N CB 0.524 39.009 38.487 -0.003 0.000 1.204 134 N HN 0.561 nan 8.380 nan 0.000 0.550 135 Q N -0.785 119.021 119.800 0.011 0.000 2.112 135 Q HA -0.225 4.115 4.340 -0.000 0.000 0.206 135 Q C 0.280 176.298 176.000 0.031 0.000 0.987 135 Q CA 1.937 57.753 55.803 0.023 0.000 0.858 135 Q CB -0.125 28.626 28.738 0.022 0.000 0.905 135 Q HN 0.611 nan 8.270 nan 0.000 0.420 136 D N 0.112 120.527 120.400 0.025 0.000 2.144 136 D HA -0.168 4.472 4.640 -0.000 0.000 0.200 136 D C 1.777 178.123 176.300 0.076 0.000 0.978 136 D CA 1.102 55.127 54.000 0.041 0.000 0.833 136 D CB -0.206 40.608 40.800 0.024 0.000 0.961 136 D HN 0.365 nan 8.370 nan 0.000 0.470 137 M N -0.272 119.349 119.600 0.036 0.000 2.254 137 M HA -0.084 4.396 4.480 -0.000 0.000 0.265 137 M C 1.785 178.077 176.300 -0.013 0.000 1.066 137 M CA 0.726 56.044 55.300 0.030 0.000 1.123 137 M CB 0.129 32.652 32.600 -0.129 0.000 1.388 137 M HN -0.107 nan 8.290 nan 0.000 0.425 138 M N 0.365 119.967 119.600 0.004 0.000 2.117 138 M HA -0.174 4.306 4.480 -0.000 0.000 0.262 138 M C 2.020 178.367 176.300 0.078 0.000 1.065 138 M CA 1.559 56.889 55.300 0.049 0.000 1.114 138 M CB -1.082 31.567 32.600 0.083 0.000 1.361 138 M HN 0.367 nan 8.290 nan 0.000 0.408 139 L N -1.865 119.407 121.223 0.082 0.000 2.093 139 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 139 L C 2.556 179.512 176.870 0.144 0.000 1.085 139 L CA 1.166 56.049 54.840 0.071 0.000 0.755 139 L CB -1.057 41.047 42.059 0.075 0.000 0.904 139 L HN 0.200 nan 8.230 nan 0.000 0.435 140 Y N 1.137 121.473 120.300 0.060 0.000 2.200 140 Y HA -0.147 4.403 4.550 -0.000 0.000 0.290 140 Y C 2.369 178.401 175.900 0.220 0.000 1.137 140 Y CA 0.929 59.139 58.100 0.184 0.000 1.163 140 Y CB -0.371 38.252 38.460 0.270 0.000 0.988 140 Y HN 0.010 nan 8.280 nan 0.000 0.518 141 I N 0.220 120.759 120.570 -0.052 0.000 2.361 141 I HA -0.278 3.892 4.170 -0.000 0.000 0.251 141 I C 2.489 178.507 176.117 -0.164 0.000 1.133 141 I CA 1.773 62.932 61.300 -0.234 0.000 1.413 141 I CB -0.415 37.356 38.000 -0.382 0.000 1.073 141 I HN 0.246 nan 8.210 nan 0.000 0.424 142 E N 1.282 121.284 120.200 -0.331 0.000 2.110 142 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 142 E C 2.342 178.745 176.600 -0.328 0.000 0.988 142 E CA 1.042 56.967 56.400 -0.792 0.000 0.804 142 E CB 0.110 29.229 29.700 -0.967 0.000 0.745 142 E HN 0.425 nan 8.360 nan 0.000 0.458 143 R N 0.037 120.495 120.500 -0.070 0.000 2.090 143 R HA -0.068 4.272 4.340 -0.000 0.000 0.228 143 R C 2.352 178.721 176.300 0.115 0.000 1.110 143 R CA 0.996 57.123 56.100 0.045 0.000 0.973 143 R CB -0.128 30.305 30.300 0.222 0.000 0.869 143 R HN 0.252 nan 8.270 nan 0.000 0.440 144 I N 0.965 121.639 120.570 0.174 0.000 2.226 144 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 144 I C 2.484 178.673 176.117 0.120 0.000 1.100 144 I CA 1.268 62.688 61.300 0.200 0.000 1.374 144 I CB -1.366 36.746 38.000 0.186 0.000 1.057 144 I HN 0.137 nan 8.210 nan 0.000 0.413 145 A N 0.546 123.392 122.820 0.044 0.000 1.902 145 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 145 A C 2.315 179.921 177.584 0.038 0.000 1.181 145 A CA 1.684 53.748 52.037 0.044 0.000 0.623 145 A CB -0.475 18.553 19.000 0.047 0.000 0.818 145 A HN 0.201 nan 8.150 nan 0.000 0.443 146 K N -0.146 120.251 120.400 -0.006 0.000 2.074 146 K HA -0.070 4.250 4.320 -0.000 0.000 0.209 146 K C 1.632 178.245 176.600 0.022 0.000 1.048 146 K CA 1.526 57.809 56.287 -0.008 0.000 0.926 146 K CB -0.506 31.964 32.500 -0.049 0.000 0.713 146 K HN 0.564 nan 8.250 nan 0.000 0.444 147 I N -0.056 120.545 120.570 0.051 0.000 2.179 147 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 147 I C 1.911 178.102 176.117 0.122 0.000 1.088 147 I CA 1.155 62.508 61.300 0.089 0.000 1.357 147 I CB -0.115 37.988 38.000 0.171 0.000 1.051 147 I HN 0.113 nan 8.210 nan 0.000 0.409 148 I N 0.044 120.700 120.570 0.142 0.000 2.226 148 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 148 I C 2.341 178.519 176.117 0.101 0.000 1.100 148 I CA 1.424 62.814 61.300 0.149 0.000 1.374 148 I CB -0.408 37.662 38.000 0.116 0.000 1.057 148 I HN 0.284 nan 8.210 nan 0.000 0.413 149 Q N 0.645 120.489 119.800 0.073 0.000 2.364 149 Q HA -0.165 4.175 4.340 -0.000 0.000 0.207 149 Q C 1.694 177.723 176.000 0.049 0.000 0.970 149 Q CA 0.965 56.801 55.803 0.054 0.000 0.888 149 Q CB -0.015 28.750 28.738 0.046 0.000 0.951 149 Q HN 0.492 nan 8.270 nan 0.000 0.469 150 K N -0.064 120.366 120.400 0.050 0.000 2.426 150 K HA 0.124 4.444 4.320 -0.000 0.000 0.193 150 K C 0.187 176.817 176.600 0.050 0.000 1.028 150 K CA 0.002 56.313 56.287 0.040 0.000 1.047 150 K CB 0.349 32.863 32.500 0.024 0.000 0.821 150 K HN 0.127 nan 8.250 nan 0.000 0.513 151 L N 2.281 123.550 121.223 0.076 0.000 2.436 151 L HA 0.194 4.534 4.340 -0.000 0.000 0.265 151 L C -2.094 174.824 176.870 0.079 0.000 1.168 151 L CA -2.276 52.617 54.840 0.089 0.000 0.815 151 L CB -0.108 42.038 42.059 0.145 0.000 1.109 151 L HN -0.192 nan 8.230 nan 0.000 0.462 152 P HA -0.000 nan 4.420 nan 0.000 0.264 152 P C -0.098 177.260 177.300 0.097 0.000 1.183 152 P CA 0.137 63.281 63.100 0.074 0.000 0.763 152 P CB 0.429 32.170 31.700 0.068 0.000 0.807 153 K N 2.102 122.555 120.400 0.088 0.000 2.362 153 K HA -0.088 4.232 4.320 -0.000 0.000 0.200 153 K C 1.515 178.211 176.600 0.160 0.000 1.046 153 K CA 0.976 57.324 56.287 0.102 0.000 0.952 153 K CB -0.063 32.484 32.500 0.078 0.000 0.753 153 K HN 0.341 nan 8.250 nan 0.000 0.466 154 R N 0.576 121.165 120.500 0.148 0.000 2.307 154 R HA 0.026 4.366 4.340 -0.000 0.000 0.199 154 R C 0.041 176.475 176.300 0.222 0.000 1.000 154 R CA 0.145 56.340 56.100 0.157 0.000 1.023 154 R CB 0.220 30.569 30.300 0.082 0.000 0.908 154 R HN -0.089 nan 8.270 nan 0.000 0.473 155 V N 1.523 121.592 119.914 0.259 0.000 2.432 155 V HA 0.120 4.240 4.120 -0.000 0.000 0.275 155 V C 0.252 176.587 176.094 0.402 0.000 1.043 155 V CA -0.319 62.154 62.300 0.289 0.000 0.925 155 V CB 1.078 33.047 31.823 0.243 0.000 0.985 155 V HN 0.246 nan 8.190 nan 0.000 0.466 156 H N 4.518 123.660 119.070 0.121 0.000 2.651 156 H HA 0.599 5.155 4.556 -0.000 0.000 0.353 156 H C -1.048 174.330 175.328 0.084 0.000 1.178 156 H CA -1.022 55.082 56.048 0.094 0.000 1.224 156 H CB 2.523 32.331 29.762 0.077 0.000 1.702 156 H HN 0.335 nan 8.280 nan 0.000 0.550 157 I N 2.272 122.909 120.570 0.113 0.000 2.478 157 I HA 0.091 4.261 4.170 -0.000 0.000 0.287 157 I C -0.195 175.957 176.117 0.058 0.000 1.042 157 I CA -0.368 60.934 61.300 0.004 0.000 1.067 157 I CB 1.433 39.398 38.000 -0.059 0.000 1.233 157 I HN 0.562 nan 8.210 nan 0.000 0.431 158 N N 6.104 124.853 118.700 0.082 0.000 2.424 158 N HA 0.435 5.175 4.740 -0.000 0.000 0.271 158 N C -1.272 174.324 175.510 0.142 0.000 0.985 158 N CA -0.323 52.797 53.050 0.116 0.000 0.921 158 N CB 2.142 40.698 38.487 0.115 0.000 1.149 158 N HN 0.265 nan 8.380 nan 0.000 0.492 159 V N 4.429 124.444 119.914 0.168 0.000 2.383 159 V HA 0.428 4.548 4.120 -0.000 0.000 0.275 159 V C 0.266 176.492 176.094 0.221 0.000 1.036 159 V CA -0.488 61.936 62.300 0.207 0.000 0.889 159 V CB 0.697 32.647 31.823 0.212 0.000 0.985 159 V HN 0.567 nan 8.190 nan 0.000 0.459 160 R N 3.174 123.803 120.500 0.215 0.000 2.480 160 R HA 0.689 5.029 4.340 -0.000 0.000 0.306 160 R C 0.066 176.386 176.300 0.033 0.000 0.958 160 R CA -0.496 55.669 56.100 0.108 0.000 0.861 160 R CB 2.337 32.654 30.300 0.028 0.000 1.171 160 R HN 0.866 nan 8.270 nan 0.000 0.445 161 G N 2.506 111.208 108.800 -0.164 0.000 2.416 161 G HA2 0.719 4.679 3.960 -0.000 0.000 0.329 161 G HA3 0.719 4.679 3.960 -0.000 0.000 0.329 161 G C -1.067 173.582 174.900 -0.417 0.000 1.173 161 G CA -0.324 44.705 45.100 -0.118 0.000 0.929 161 G HN 0.368 nan 8.290 nan 0.000 0.475 162 F N -0.383 119.604 119.950 0.062 0.000 2.662 162 F HA 0.730 5.257 4.527 -0.000 0.000 0.312 162 F C 0.458 176.241 175.800 -0.029 0.000 1.113 162 F CA -0.764 57.251 58.000 0.025 0.000 0.951 162 F CB 2.745 41.760 39.000 0.024 0.000 1.344 162 F HN 0.690 nan 8.300 nan 0.000 0.462 163 T N -2.772 111.868 114.554 0.143 0.000 2.864 163 T HA 0.562 4.912 4.350 -0.000 0.000 0.289 163 T C -0.896 173.789 174.700 -0.025 0.000 1.082 163 T CA -0.807 61.320 62.100 0.046 0.000 1.009 163 T CB 1.969 70.866 68.868 0.048 0.000 1.234 163 T HN 0.574 nan 8.240 nan 0.000 0.526 164 D N 0.173 120.548 120.400 -0.041 0.000 2.376 164 D HA 0.225 4.864 4.640 -0.000 0.000 0.281 164 D C 0.454 176.605 176.300 -0.248 0.000 1.215 164 D CA -0.011 53.939 54.000 -0.084 0.000 1.062 164 D CB -0.183 40.609 40.800 -0.014 0.000 1.124 164 D HN 0.675 nan 8.370 nan 0.000 0.550 165 D N -3.191 117.110 120.400 -0.165 0.000 2.433 165 D HA 0.056 4.696 4.640 -0.000 0.000 0.211 165 D C -0.137 176.173 176.300 0.016 0.000 1.114 165 D CA -0.312 53.572 54.000 -0.193 0.000 0.837 165 D CB -0.832 39.903 40.800 -0.108 0.000 0.984 165 D HN 0.205 nan 8.370 nan 0.000 0.505 166 T N 3.768 118.373 114.554 0.085 0.000 2.542 166 T HA 0.001 4.351 4.350 -0.000 0.000 0.246 166 T C -2.315 172.525 174.700 0.233 0.000 1.052 166 T CA -0.295 61.891 62.100 0.143 0.000 1.251 166 T CB 0.099 69.051 68.868 0.140 0.000 1.031 166 T HN 0.154 nan 8.240 nan 0.000 0.498 167 P HA 0.149 nan 4.420 nan 0.000 0.267 167 P C -0.415 176.924 177.300 0.064 0.000 1.200 167 P CA -0.259 62.920 63.100 0.132 0.000 0.772 167 P CB 0.431 32.181 31.700 0.083 0.000 0.855 168 L N 3.148 124.364 121.223 -0.012 0.000 2.257 168 L HA 0.281 4.621 4.340 -0.000 0.000 0.290 168 L C 1.272 178.143 176.870 0.001 0.000 1.044 168 L CA -0.228 54.596 54.840 -0.026 0.000 0.810 168 L CB 0.836 42.833 42.059 -0.104 0.000 1.193 168 L HN 0.280 nan 8.230 nan 0.000 0.425 169 V N -0.472 119.452 119.914 0.017 0.000 3.914 169 V HA 0.286 4.406 4.120 -0.000 0.000 0.187 169 V C 1.283 177.381 176.094 0.007 0.000 1.258 169 V CA 0.248 62.555 62.300 0.012 0.000 1.298 169 V CB -0.218 31.615 31.823 0.018 0.000 1.453 169 V HN 0.427 nan 8.190 nan 0.000 0.553 170 K N 0.980 121.388 120.400 0.013 0.000 2.989 170 K HA 0.590 4.910 4.320 -0.000 0.000 0.264 170 K C 0.165 176.767 176.600 0.002 0.000 1.228 170 K CA 0.948 57.239 56.287 0.007 0.000 1.186 170 K CB -1.221 31.288 32.500 0.015 0.000 1.409 170 K HN 0.792 nan 8.250 nan 0.000 0.271 171 T N -1.121 113.423 114.554 -0.017 0.000 2.977 171 T HA 0.337 4.687 4.350 -0.000 0.000 0.345 171 T C 0.846 175.476 174.700 -0.117 0.000 1.562 171 T CA -0.234 61.842 62.100 -0.041 0.000 1.090 171 T CB 1.084 69.982 68.868 0.049 0.000 1.383 171 T HN 0.599 nan 8.240 nan 0.000 0.484 172 R N 1.670 121.998 120.500 -0.287 0.000 2.153 172 R HA 0.239 4.579 4.340 -0.000 0.000 0.218 172 R C 0.083 176.170 176.300 -0.355 0.000 1.072 172 R CA 0.647 56.530 56.100 -0.361 0.000 0.990 172 R CB -0.450 29.561 30.300 -0.483 0.000 0.889 172 R HN 0.327 nan 8.270 nan 0.000 0.452 173 F N 2.353 122.280 119.950 -0.039 0.000 2.543 173 F HA 0.192 4.719 4.527 -0.000 0.000 0.375 173 F C 0.987 176.746 175.800 -0.068 0.000 1.075 173 F CA -0.261 57.706 58.000 -0.054 0.000 1.225 173 F CB 0.872 39.829 39.000 -0.072 0.000 1.099 173 F HN -0.089 nan 8.300 nan 0.000 0.561 174 K N 1.036 121.503 120.400 0.111 0.000 2.397 174 K HA 0.242 4.562 4.320 -0.000 0.000 0.202 174 K C -0.100 176.523 176.600 0.037 0.000 1.022 174 K CA 0.002 56.315 56.287 0.044 0.000 1.141 174 K CB 0.479 32.997 32.500 0.030 0.000 0.857 174 K HN 0.555 nan 8.250 nan 0.000 0.514 175 S N -1.364 114.354 115.700 0.030 0.000 2.608 175 S HA 0.136 4.606 4.470 -0.000 0.000 0.285 175 S C -0.188 174.379 174.600 -0.056 0.000 1.108 175 S CA -0.735 57.478 58.200 0.021 0.000 0.858 175 S CB 0.584 63.852 63.200 0.114 0.000 1.077 175 S HN 0.286 nan 8.310 nan 0.000 0.450 176 H N 1.787 120.854 119.070 -0.005 0.000 2.457 176 H HA 0.099 4.655 4.556 -0.000 0.000 0.294 176 H C 1.011 176.250 175.328 -0.150 0.000 1.064 176 H CA 2.266 58.248 56.048 -0.110 0.000 1.330 176 H CB -0.096 29.566 29.762 -0.167 0.000 1.395 176 H HN 0.671 nan 8.280 nan 0.000 0.541 177 Y N 0.895 121.236 120.300 0.068 0.000 2.274 177 Y HA -0.183 4.367 4.550 -0.000 0.000 0.290 177 Y C 2.191 178.074 175.900 -0.029 0.000 1.145 177 Y CA 1.164 59.264 58.100 -0.000 0.000 1.203 177 Y CB 0.117 38.566 38.460 -0.018 0.000 0.984 177 Y HN 0.317 nan 8.280 nan 0.000 0.533 178 E N -0.445 119.830 120.200 0.125 0.000 2.107 178 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 178 E C 1.968 178.513 176.600 -0.090 0.000 0.982 178 E CA 0.922 57.366 56.400 0.072 0.000 0.809 178 E CB -0.225 29.563 29.700 0.147 0.000 0.756 178 E HN 0.295 nan 8.360 nan 0.000 0.459 179 L N 1.275 122.318 121.223 -0.299 0.000 2.027 179 L HA -0.064 4.276 4.340 -0.000 0.000 0.206 179 L C 2.221 178.821 176.870 -0.451 0.000 1.074 179 L CA 2.070 56.447 54.840 -0.772 0.000 0.745 179 L CB -0.758 40.867 42.059 -0.724 0.000 0.898 179 L HN 0.017 nan 8.230 nan 0.000 0.433 180 A N -0.347 122.338 122.820 -0.226 0.000 1.933 180 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 180 A C 2.466 180.004 177.584 -0.077 0.000 1.175 180 A CA 1.804 53.753 52.037 -0.147 0.000 0.628 180 A CB -1.186 17.761 19.000 -0.088 0.000 0.814 180 A HN 0.609 nan 8.150 nan 0.000 0.444 181 A N 0.343 123.163 122.820 -0.000 0.000 1.883 181 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 181 A C 2.029 179.635 177.584 0.037 0.000 1.186 181 A CA 1.720 53.834 52.037 0.128 0.000 0.624 181 A CB -0.747 18.352 19.000 0.165 0.000 0.822 181 A HN 0.616 nan 8.150 nan 0.000 0.444 182 N N -0.545 118.131 118.700 -0.040 0.000 2.069 182 N HA -0.165 4.575 4.740 -0.000 0.000 0.191 182 N C 2.003 177.462 175.510 -0.085 0.000 1.031 182 N CA 1.540 54.575 53.050 -0.025 0.000 0.852 182 N CB -0.265 38.205 38.487 -0.029 0.000 1.018 182 N HN 0.505 nan 8.380 nan 0.000 0.423 183 R N 0.893 121.255 120.500 -0.229 0.000 2.073 183 R HA -0.048 4.292 4.340 -0.000 0.000 0.234 183 R C 2.393 178.646 176.300 -0.078 0.000 1.134 183 R CA 1.417 57.324 56.100 -0.322 0.000 0.952 183 R CB -0.370 29.499 30.300 -0.718 0.000 0.850 183 R HN 0.183 nan 8.270 nan 0.000 0.433 184 A N 0.633 123.439 122.820 -0.023 0.000 1.865 184 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 184 A C 2.061 179.613 177.584 -0.053 0.000 1.191 184 A CA 1.520 53.605 52.037 0.080 0.000 0.623 184 A CB -0.879 18.257 19.000 0.227 0.000 0.826 184 A HN 0.493 nan 8.150 nan 0.000 0.444 185 Y N 0.902 120.916 120.300 -0.476 0.000 2.145 185 Y HA -0.220 4.330 4.550 -0.000 0.000 0.286 185 Y C 2.495 178.195 175.900 -0.333 0.000 1.145 185 Y CA 2.054 59.686 58.100 -0.779 0.000 1.148 185 Y CB -0.356 37.538 38.460 -0.943 0.000 0.981 185 Y HN 0.232 nan 8.280 nan 0.000 0.507 186 R N -0.320 119.967 120.500 -0.355 0.000 2.091 186 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 186 R C 2.233 178.384 176.300 -0.248 0.000 1.136 186 R CA 1.818 57.713 56.100 -0.341 0.000 0.959 186 R CB -1.169 29.065 30.300 -0.110 0.000 0.856 186 R HN 0.350 nan 8.270 nan 0.000 0.437 187 V N 1.711 121.546 119.914 -0.130 0.000 2.358 187 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 187 V C 2.512 178.525 176.094 -0.135 0.000 1.047 187 V CA 1.676 63.898 62.300 -0.130 0.000 1.035 187 V CB -0.498 31.289 31.823 -0.060 0.000 0.658 187 V HN 0.330 nan 8.190 nan 0.000 0.452 188 M N -0.462 119.069 119.600 -0.116 0.000 2.213 188 M HA -0.239 4.241 4.480 -0.000 0.000 0.263 188 M C 2.245 178.465 176.300 -0.134 0.000 1.062 188 M CA 1.843 57.100 55.300 -0.071 0.000 1.105 188 M CB -0.175 32.427 32.600 0.003 0.000 1.385 188 M HN 0.233 nan 8.290 nan 0.000 0.417 189 K N -0.614 119.622 120.400 -0.274 0.000 2.057 189 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 189 K C 1.701 178.196 176.600 -0.176 0.000 1.049 189 K CA 1.561 57.686 56.287 -0.270 0.000 0.931 189 K CB -0.142 32.110 32.500 -0.413 0.000 0.714 189 K HN 0.249 nan 8.250 nan 0.000 0.440 190 V N 1.651 121.469 119.914 -0.159 0.000 2.358 190 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 190 V C 2.155 178.255 176.094 0.010 0.000 1.047 190 V CA 1.513 63.752 62.300 -0.103 0.000 1.035 190 V CB -0.469 31.312 31.823 -0.071 0.000 0.658 190 V HN 0.269 nan 8.190 nan 0.000 0.452 191 L N -0.555 120.676 121.223 0.013 0.000 2.042 191 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 191 L C 2.390 179.295 176.870 0.058 0.000 1.076 191 L CA 1.741 56.624 54.840 0.073 0.000 0.749 191 L CB -0.513 41.566 42.059 0.033 0.000 0.893 191 L HN 0.263 nan 8.230 nan 0.000 0.432 192 I N -0.728 119.839 120.570 -0.006 0.000 2.315 192 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 192 I C 2.686 178.779 176.117 -0.040 0.000 1.117 192 I CA 1.215 62.505 61.300 -0.017 0.000 1.404 192 I CB -0.294 37.686 38.000 -0.033 0.000 1.071 192 I HN 0.409 nan 8.210 nan 0.000 0.419 193 Q N 0.459 120.198 119.800 -0.101 0.000 2.224 193 Q HA -0.203 4.137 4.340 -0.000 0.000 0.203 193 Q C 1.596 177.448 176.000 -0.248 0.000 0.970 193 Q CA 1.536 57.219 55.803 -0.200 0.000 0.865 193 Q CB 0.006 28.563 28.738 -0.302 0.000 0.922 193 Q HN 0.567 nan 8.270 nan 0.000 0.445 194 Y N -1.063 119.217 120.300 -0.034 0.000 2.471 194 Y HA 0.154 4.704 4.550 -0.000 0.000 0.286 194 Y C 1.258 177.151 175.900 -0.011 0.000 1.188 194 Y CA 0.276 58.364 58.100 -0.020 0.000 1.286 194 Y CB 0.722 39.171 38.460 -0.018 0.000 1.072 194 Y HN 0.333 nan 8.280 nan 0.000 0.517 195 G N 0.076 108.927 108.800 0.085 0.000 2.132 195 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.234 195 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.234 195 G C -0.170 174.762 174.900 0.053 0.000 0.989 195 G CA -0.001 45.134 45.100 0.058 0.000 0.676 195 G HN 0.085 nan 8.290 nan 0.000 0.522 196 V N 0.827 120.775 119.914 0.057 0.000 2.637 196 V HA 0.176 4.296 4.120 -0.000 0.000 0.296 196 V C 1.215 177.318 176.094 0.016 0.000 1.046 196 V CA -0.026 62.296 62.300 0.037 0.000 1.066 196 V CB 1.373 33.220 31.823 0.039 0.000 0.968 196 V HN 0.525 nan 8.190 nan 0.000 0.483 197 N N 5.567 124.269 118.700 0.003 0.000 2.440 197 N HA 0.051 4.791 4.740 -0.000 0.000 0.265 197 N C -1.693 173.806 175.510 -0.019 0.000 1.239 197 N CA -1.207 51.838 53.050 -0.007 0.000 0.909 197 N CB 1.118 39.597 38.487 -0.014 0.000 1.066 197 N HN 0.386 nan 8.380 nan 0.000 0.474 198 P HA -0.134 nan 4.420 nan 0.000 0.220 198 P C 0.544 177.841 177.300 -0.005 0.000 1.144 198 P CA 0.987 64.092 63.100 0.009 0.000 0.800 198 P CB 0.161 31.876 31.700 0.025 0.000 0.772 199 N N -0.536 118.148 118.700 -0.026 0.000 2.331 199 N HA -0.131 4.609 4.740 -0.000 0.000 0.180 199 N C 1.435 176.813 175.510 -0.220 0.000 1.019 199 N CA 0.996 54.023 53.050 -0.039 0.000 0.881 199 N CB -0.347 38.141 38.487 0.000 0.000 0.972 199 N HN 0.152 nan 8.380 nan 0.000 0.435 200 Q N -0.713 118.895 119.800 -0.320 0.000 2.365 200 Q HA 0.230 4.570 4.340 -0.000 0.000 0.203 200 Q C -0.492 175.342 176.000 -0.278 0.000 0.929 200 Q CA 0.156 55.588 55.803 -0.617 0.000 0.948 200 Q CB 0.545 29.072 28.738 -0.352 0.000 1.043 200 Q HN 0.335 nan 8.270 nan 0.000 0.505 201 L N -0.018 121.147 121.223 -0.096 0.000 2.354 201 L HA 0.566 4.906 4.340 -0.000 0.000 0.264 201 L C -0.452 176.469 176.870 0.084 0.000 1.008 201 L CA -0.702 54.149 54.840 0.018 0.000 0.819 201 L CB 2.205 44.286 42.059 0.036 0.000 1.339 201 L HN -0.038 nan 8.230 nan 0.000 0.420 202 S N 0.917 116.692 115.700 0.125 0.000 2.567 202 S HA 0.723 5.193 4.470 -0.000 0.000 0.270 202 S C -1.225 173.495 174.600 0.200 0.000 1.152 202 S CA -0.844 57.436 58.200 0.133 0.000 0.835 202 S CB 1.766 64.995 63.200 0.048 0.000 1.115 202 S HN 0.486 nan 8.310 nan 0.000 0.459 203 F N -0.562 119.421 119.950 0.055 0.000 2.588 203 F HA 0.957 5.484 4.527 -0.000 0.000 0.314 203 F C -0.733 175.077 175.800 0.016 0.000 1.069 203 F CA -0.724 57.309 58.000 0.055 0.000 0.931 203 F CB 1.743 40.796 39.000 0.089 0.000 1.260 203 F HN 0.648 nan 8.300 nan 0.000 0.465 204 S N 0.930 116.641 115.700 0.018 0.000 2.546 204 S HA 0.621 5.091 4.470 -0.000 0.000 0.274 204 S C -1.371 173.212 174.600 -0.028 0.000 1.121 204 S CA -0.867 57.254 58.200 -0.132 0.000 0.887 204 S CB 1.757 64.901 63.200 -0.093 0.000 1.094 204 S HN 0.867 nan 8.310 nan 0.000 0.474 205 S N 0.806 116.415 115.700 -0.151 0.000 2.454 205 S HA 0.588 5.058 4.470 -0.000 0.000 0.306 205 S C -0.933 173.524 174.600 -0.238 0.000 1.100 205 S CA -0.426 57.728 58.200 -0.076 0.000 1.087 205 S CB 0.387 63.626 63.200 0.066 0.000 1.019 205 S HN 0.700 nan 8.310 nan 0.000 0.480 206 Y N 3.549 123.697 120.300 -0.253 0.000 2.481 206 Y HA 0.333 4.883 4.550 -0.000 0.000 0.247 206 Y C 1.746 177.519 175.900 -0.211 0.000 1.151 206 Y CA 0.295 58.297 58.100 -0.163 0.000 1.238 206 Y CB 0.372 38.585 38.460 -0.412 0.000 1.179 206 Y HN 1.061 nan 8.280 nan 0.000 0.524 207 G N 1.036 109.669 108.800 -0.278 0.000 2.566 207 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.280 207 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.280 207 G C 1.145 175.905 174.900 -0.233 0.000 1.225 207 G CA 0.570 45.331 45.100 -0.566 0.000 0.966 207 G HN 0.550 nan 8.290 nan 0.000 0.560 208 S N 0.054 115.561 115.700 -0.323 0.000 2.603 208 S HA 0.343 4.813 4.470 -0.000 0.000 0.220 208 S C 1.304 175.849 174.600 -0.092 0.000 0.967 208 S CA 1.364 59.419 58.200 -0.243 0.000 0.920 208 S CB -0.566 62.362 63.200 -0.453 0.000 0.773 208 S HN 1.997 nan 8.310 nan 0.000 0.529 209 T N 0.522 115.055 114.554 -0.033 0.000 2.766 209 T HA 0.263 4.613 4.350 -0.000 0.000 0.295 209 T C 0.298 175.100 174.700 0.171 0.000 1.024 209 T CA -0.420 61.726 62.100 0.075 0.000 1.018 209 T CB -0.081 68.872 68.868 0.142 0.000 1.002 209 T HN 0.295 nan 8.240 nan 0.000 0.532 210 N N 0.299 119.071 118.700 0.121 0.000 2.740 210 N HA -0.098 4.642 4.740 -0.000 0.000 0.248 210 N C -2.407 173.051 175.510 -0.086 0.000 1.062 210 N CA 0.583 53.671 53.050 0.063 0.000 0.704 210 N CB -1.616 36.971 38.487 0.167 0.000 0.968 210 N HN 0.669 nan 8.380 nan 0.000 0.547 211 P HA 0.045 nan 4.420 nan 0.000 0.266 211 P C 1.473 178.682 177.300 -0.151 0.000 1.195 211 P CA -0.090 62.938 63.100 -0.119 0.000 0.768 211 P CB 0.775 32.434 31.700 -0.068 0.000 0.838 212 I N 1.000 121.461 120.570 -0.181 0.000 2.163 212 I HA -0.129 4.041 4.170 -0.000 0.000 0.240 212 I C 1.407 177.472 176.117 -0.086 0.000 1.081 212 I CA 1.379 62.595 61.300 -0.139 0.000 1.353 212 I CB -0.351 37.569 38.000 -0.133 0.000 1.054 212 I HN 0.386 nan 8.210 nan 0.000 0.407 213 A N 0.591 123.368 122.820 -0.072 0.000 2.322 213 A HA 0.623 4.943 4.320 -0.000 0.000 0.327 213 A C -2.418 175.142 177.584 -0.040 0.000 1.134 213 A CA -1.571 50.438 52.037 -0.048 0.000 0.831 213 A CB 0.276 19.253 19.000 -0.039 0.000 1.288 213 A HN -0.077 nan 8.150 nan 0.000 0.472 214 P HA 0.080 nan 4.420 nan 0.000 0.269 214 P C -0.678 176.609 177.300 -0.021 0.000 1.215 214 P CA -0.206 62.880 63.100 -0.024 0.000 0.780 214 P CB 0.424 32.113 31.700 -0.017 0.000 0.898 215 N N 1.928 120.615 118.700 -0.021 0.000 2.994 215 N HA -0.002 4.738 4.740 -0.000 0.000 0.306 215 N C 0.471 175.976 175.510 -0.008 0.000 1.348 215 N CA 0.098 53.138 53.050 -0.017 0.000 1.109 215 N CB -0.080 38.392 38.487 -0.025 0.000 1.415 215 N HN 0.522 nan 8.380 nan 0.000 0.529 216 D N -1.582 118.815 120.400 -0.006 0.000 2.423 216 D HA -0.023 4.617 4.640 -0.000 0.000 0.208 216 D C 0.388 176.688 176.300 0.001 0.000 1.068 216 D CA 0.128 54.127 54.000 -0.002 0.000 0.860 216 D CB 0.248 41.046 40.800 -0.004 0.000 0.992 216 D HN 0.107 nan 8.370 nan 0.000 0.504 217 S N -0.826 114.875 115.700 0.002 0.000 2.564 217 S HA 0.338 4.807 4.470 -0.000 0.000 0.274 217 S C 0.788 175.393 174.600 0.009 0.000 1.124 217 S CA -0.792 57.411 58.200 0.005 0.000 0.869 217 S CB 1.810 65.012 63.200 0.003 0.000 1.105 217 S HN 0.039 nan 8.310 nan 0.000 0.472 218 L N 1.358 122.589 121.223 0.014 0.000 1.991 218 L HA -0.181 4.159 4.340 -0.000 0.000 0.221 218 L C 2.625 179.506 176.870 0.019 0.000 1.079 218 L CA 2.571 57.423 54.840 0.020 0.000 0.778 218 L CB -0.483 41.589 42.059 0.021 0.000 0.893 218 L HN 1.063 nan 8.230 nan 0.000 0.437 219 E N -0.239 119.969 120.200 0.013 0.000 2.085 219 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 219 E C 1.838 178.442 176.600 0.007 0.000 0.994 219 E CA 1.985 58.391 56.400 0.010 0.000 0.801 219 E CB -0.153 29.549 29.700 0.004 0.000 0.743 219 E HN 0.699 nan 8.360 nan 0.000 0.453 220 N N -0.311 118.390 118.700 0.002 0.000 2.216 220 N HA -0.080 4.660 4.740 -0.000 0.000 0.183 220 N C 1.996 177.505 175.510 -0.001 0.000 1.017 220 N CA 0.512 53.559 53.050 -0.004 0.000 0.861 220 N CB 0.036 38.518 38.487 -0.009 0.000 0.986 220 N HN 0.051 nan 8.380 nan 0.000 0.428 221 R N 0.153 120.657 120.500 0.006 0.000 2.091 221 R HA -0.081 4.259 4.340 -0.000 0.000 0.238 221 R C 1.759 178.075 176.300 0.028 0.000 1.136 221 R CA 1.248 57.355 56.100 0.012 0.000 0.959 221 R CB -0.162 30.149 30.300 0.019 0.000 0.856 221 R HN 0.199 nan 8.270 nan 0.000 0.437 222 M N 0.879 120.501 119.600 0.036 0.000 2.149 222 M HA -0.158 4.322 4.480 -0.000 0.000 0.261 222 M C 1.704 178.036 176.300 0.055 0.000 1.064 222 M CA 1.667 57.000 55.300 0.055 0.000 1.102 222 M CB -0.173 32.456 32.600 0.049 0.000 1.369 222 M HN -0.028 nan 8.290 nan 0.000 0.408 223 K N -0.519 119.896 120.400 0.025 0.000 2.280 223 K HA -0.080 4.240 4.320 -0.000 0.000 0.202 223 K C 1.314 177.914 176.600 0.000 0.000 1.047 223 K CA 0.925 57.217 56.287 0.008 0.000 0.942 223 K CB -0.324 32.164 32.500 -0.019 0.000 0.739 223 K HN 0.398 nan 8.250 nan 0.000 0.457 224 N N 0.840 119.542 118.700 0.004 0.000 2.415 224 N HA -0.039 4.701 4.740 -0.000 0.000 0.176 224 N C 0.072 175.623 175.510 0.068 0.000 1.042 224 N CA 0.426 53.471 53.050 -0.009 0.000 0.902 224 N CB 0.078 38.551 38.487 -0.024 0.000 0.986 224 N HN 0.122 nan 8.380 nan 0.000 0.447 225 N N 2.392 121.158 118.700 0.109 0.000 2.663 225 N HA 0.070 4.810 4.740 -0.000 0.000 0.250 225 N C -0.197 175.498 175.510 0.309 0.000 1.129 225 N CA 0.127 53.282 53.050 0.175 0.000 0.995 225 N CB 0.463 39.052 38.487 0.170 0.000 1.324 225 N HN 0.387 nan 8.380 nan 0.000 0.512 226 R N -1.333 119.367 120.500 0.332 0.000 2.739 226 R HA 0.620 4.960 4.340 -0.000 0.000 0.271 226 R C -1.578 175.023 176.300 0.502 0.000 1.010 226 R CA -0.871 55.481 56.100 0.420 0.000 0.897 226 R CB 0.981 31.419 30.300 0.230 0.000 1.236 226 R HN -0.153 nan 8.270 nan 0.000 0.466 227 V N 1.547 121.794 119.914 0.555 0.000 2.495 227 V HA 0.360 4.480 4.120 -0.000 0.000 0.298 227 V C -0.387 175.951 176.094 0.408 0.000 1.031 227 V CA -0.631 61.979 62.300 0.516 0.000 0.871 227 V CB 1.729 33.899 31.823 0.578 0.000 0.988 227 V HN 0.757 nan 8.190 nan 0.000 0.432 228 E N 4.235 124.680 120.200 0.409 0.000 2.221 228 E HA 0.558 4.908 4.350 -0.000 0.000 0.268 228 E C -1.192 175.568 176.600 0.267 0.000 0.933 228 E CA -0.892 55.679 56.400 0.285 0.000 0.809 228 E CB 2.383 32.335 29.700 0.420 0.000 1.190 228 E HN 0.369 nan 8.360 nan 0.000 0.406 229 I N 2.531 123.155 120.570 0.090 0.000 2.321 229 I HA 0.281 4.451 4.170 -0.000 0.000 0.291 229 I C -0.675 175.403 176.117 -0.066 0.000 0.998 229 I CA -0.341 60.946 61.300 -0.021 0.000 1.227 229 I CB -0.011 37.855 38.000 -0.223 0.000 1.368 229 I HN 0.405 nan 8.210 nan 0.000 0.466 230 F N 5.986 125.834 119.950 -0.170 0.000 2.436 230 F HA 0.486 5.013 4.527 -0.000 0.000 0.340 230 F C 0.035 175.720 175.800 -0.191 0.000 1.113 230 F CA -0.598 57.355 58.000 -0.080 0.000 1.022 230 F CB 1.263 40.285 39.000 0.037 0.000 1.128 230 F HN 0.169 nan 8.300 nan 0.000 0.466 231 F N 1.231 121.268 119.950 0.146 0.000 2.399 231 F HA 0.437 4.964 4.527 -0.000 0.000 0.334 231 F C 0.480 176.373 175.800 0.156 0.000 1.097 231 F CA -0.574 57.502 58.000 0.128 0.000 1.076 231 F CB 1.661 40.699 39.000 0.063 0.000 1.162 231 F HN 0.288 nan 8.300 nan 0.000 0.495 232 S N 2.188 118.069 115.700 0.302 0.000 2.530 232 S HA 0.656 5.126 4.470 -0.000 0.000 0.322 232 S C -0.682 174.028 174.600 0.184 0.000 1.085 232 S CA -0.216 58.113 58.200 0.215 0.000 1.096 232 S CB 0.947 64.246 63.200 0.165 0.000 0.988 232 S HN 0.782 nan 8.310 nan 0.000 0.466 233 T N 3.168 117.805 114.554 0.139 0.000 3.012 233 T HA 0.390 4.740 4.350 -0.000 0.000 0.330 233 T C -1.378 173.363 174.700 0.068 0.000 1.321 233 T CA -0.696 61.469 62.100 0.108 0.000 1.067 233 T CB 1.169 70.106 68.868 0.115 0.000 1.235 233 T HN 0.799 nan 8.240 nan 0.000 0.479 234 D N 2.671 123.101 120.400 0.050 0.000 2.384 234 D HA 0.484 5.124 4.640 -0.000 0.000 0.244 234 D C 1.666 177.983 176.300 0.027 0.000 1.251 234 D CA 0.122 54.142 54.000 0.034 0.000 0.961 234 D CB 0.309 41.125 40.800 0.026 0.000 1.116 234 D HN 0.583 nan 8.370 nan 0.000 0.484 235 A N 0.758 123.588 122.820 0.018 0.000 1.883 235 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 235 A C 1.830 179.418 177.584 0.007 0.000 1.186 235 A CA 1.757 53.800 52.037 0.009 0.000 0.624 235 A CB -0.839 18.164 19.000 0.005 0.000 0.822 235 A HN 0.637 nan 8.150 nan 0.000 0.444 236 N N 0.248 118.955 118.700 0.012 0.000 2.354 236 N HA -0.066 4.674 4.740 -0.000 0.000 0.179 236 N C 0.657 176.177 175.510 0.017 0.000 1.021 236 N CA 1.255 54.313 53.050 0.013 0.000 0.887 236 N CB -0.390 38.105 38.487 0.014 0.000 0.974 236 N HN 0.413 nan 8.380 nan 0.000 0.437 237 D N 0.332 120.746 120.400 0.024 0.000 2.323 237 D HA 0.001 4.641 4.640 -0.000 0.000 0.209 237 D C 1.894 178.205 176.300 0.019 0.000 0.973 237 D CA -0.019 53.999 54.000 0.030 0.000 0.874 237 D CB 0.025 40.854 40.800 0.049 0.000 0.930 237 D HN 0.119 nan 8.370 nan 0.000 0.521 238 L N 0.991 122.219 121.223 0.009 0.000 2.017 238 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 238 L C 2.206 179.070 176.870 -0.009 0.000 1.073 238 L CA 1.591 56.423 54.840 -0.014 0.000 0.745 238 L CB -0.516 41.531 42.059 -0.020 0.000 0.894 238 L HN -0.022 nan 8.230 nan 0.000 0.432 239 S N -1.140 114.565 115.700 0.008 0.000 2.382 239 S HA -0.218 4.252 4.470 -0.000 0.000 0.228 239 S C 1.975 176.614 174.600 0.065 0.000 1.027 239 S CA 1.212 59.442 58.200 0.050 0.000 0.991 239 S CB -0.549 62.671 63.200 0.032 0.000 0.823 239 S HN 0.439 nan 8.310 nan 0.000 0.469 240 K N 1.140 121.556 120.400 0.028 0.000 2.026 240 K HA 0.031 4.351 4.320 -0.000 0.000 0.208 240 K C 2.082 178.678 176.600 -0.006 0.000 1.048 240 K CA 1.679 57.974 56.287 0.013 0.000 0.929 240 K CB -0.492 32.017 32.500 0.015 0.000 0.713 240 K HN 0.380 nan 8.250 nan 0.000 0.439 241 I N 0.124 120.678 120.570 -0.027 0.000 2.179 241 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 241 I C 2.519 178.579 176.117 -0.095 0.000 1.088 241 I CA 1.472 62.710 61.300 -0.104 0.000 1.357 241 I CB -0.446 37.412 38.000 -0.238 0.000 1.051 241 I HN 0.251 nan 8.210 nan 0.000 0.409 242 H N 0.513 119.495 119.070 -0.148 0.000 2.319 242 H HA -0.230 4.326 4.556 -0.000 0.000 0.297 242 H C 2.446 177.735 175.328 -0.066 0.000 1.097 242 H CA 2.195 58.175 56.048 -0.114 0.000 1.285 242 H CB -0.214 29.497 29.762 -0.086 0.000 1.368 242 H HN 0.254 nan 8.280 nan 0.000 0.495 243 S N -0.935 114.667 115.700 -0.164 0.000 2.387 243 S HA -0.039 4.431 4.470 -0.000 0.000 0.226 243 S C 2.332 176.848 174.600 -0.140 0.000 1.026 243 S CA 1.022 59.101 58.200 -0.202 0.000 0.972 243 S CB -0.390 62.761 63.200 -0.082 0.000 0.814 243 S HN 0.491 nan 8.310 nan 0.000 0.477 244 I N 1.234 121.752 120.570 -0.087 0.000 2.226 244 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 244 I C 2.242 178.325 176.117 -0.056 0.000 1.100 244 I CA 1.158 62.421 61.300 -0.061 0.000 1.374 244 I CB -0.326 37.657 38.000 -0.029 0.000 1.057 244 I HN 0.322 nan 8.210 nan 0.000 0.413 245 L N 0.083 121.283 121.223 -0.037 0.000 2.027 245 L HA -0.216 4.124 4.340 -0.000 0.000 0.206 245 L C 2.209 179.128 176.870 0.081 0.000 1.074 245 L CA 1.233 56.124 54.840 0.085 0.000 0.745 245 L CB -0.692 41.406 42.059 0.065 0.000 0.898 245 L HN 0.217 nan 8.230 nan 0.000 0.433 246 D N 0.176 120.529 120.400 -0.078 0.000 2.106 246 D HA -0.198 4.442 4.640 -0.000 0.000 0.191 246 D C 1.917 178.176 176.300 -0.068 0.000 0.997 246 D CA 1.207 55.150 54.000 -0.095 0.000 0.834 246 D CB -0.428 40.226 40.800 -0.244 0.000 0.956 246 D HN 0.232 nan 8.370 nan 0.000 0.448 247 N N 0.413 119.054 118.700 -0.099 0.000 2.364 247 N HA -0.160 4.580 4.740 -0.000 0.000 0.183 247 N C 1.651 177.079 175.510 -0.137 0.000 1.022 247 N CA 0.688 53.680 53.050 -0.097 0.000 0.883 247 N CB 0.064 38.497 38.487 -0.090 0.000 0.965 247 N HN 0.261 nan 8.380 nan 0.000 0.438 248 E N 0.083 120.159 120.200 -0.207 0.000 2.086 248 E HA 0.035 4.385 4.350 -0.000 0.000 0.190 248 E C 0.025 176.310 176.600 -0.524 0.000 0.975 248 E CA 0.804 56.940 56.400 -0.440 0.000 0.813 248 E CB -0.044 29.230 29.700 -0.710 0.000 0.768 248 E HN 0.163 nan 8.360 nan 0.000 0.457 249 F N 1.386 121.328 119.950 -0.014 0.000 2.983 249 F HA 0.448 4.975 4.527 -0.000 0.000 0.307 249 F C -0.241 175.540 175.800 -0.032 0.000 1.218 249 F CA -0.391 57.600 58.000 -0.015 0.000 1.323 249 F CB 0.066 39.066 39.000 0.001 0.000 0.989 249 F HN -0.165 nan 8.300 nan 0.000 0.509 250 N N 0.904 119.632 118.700 0.047 0.000 2.484 250 N HA 0.355 5.095 4.740 -0.000 0.000 0.269 250 N C -2.645 172.859 175.510 -0.011 0.000 1.237 250 N CA -0.956 52.107 53.050 0.022 0.000 0.838 250 N CB 2.576 41.068 38.487 0.008 0.000 1.593 250 N HN -0.060 nan 8.380 nan 0.000 0.485 251 P HA 0.000 nan 4.420 nan 0.000 0.216 251 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 251 P CB 0.000 31.694 31.700 -0.011 0.000 0.726