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_E 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 3.960 3.960 -0.001 0.000 0.244 119 G C 0.000 174.756 174.900 -0.239 0.000 0.946 119 G CA 0.000 45.018 45.100 -0.136 0.000 0.502 120 I N 2.795 123.194 120.570 -0.285 0.000 2.312 120 I HA 0.389 4.559 4.170 -0.001 0.000 0.290 120 I C -1.023 174.971 176.117 -0.205 0.000 1.008 120 I CA -0.392 60.671 61.300 -0.395 0.000 1.226 120 I CB 1.361 39.111 38.000 -0.417 0.000 1.371 120 I HN 0.221 nan 8.210 nan 0.000 0.468 121 D N 8.076 128.405 120.400 -0.118 0.000 2.313 121 D HA 0.371 5.011 4.640 -0.001 0.000 0.247 121 D C -2.156 174.104 176.300 -0.067 0.000 1.094 121 D CA -0.923 53.034 54.000 -0.072 0.000 0.925 121 D CB 0.209 40.966 40.800 -0.072 0.000 1.188 121 D HN 0.244 nan 8.370 nan 0.000 0.430 122 P HA 0.217 nan 4.420 nan 0.000 0.277 122 P C -0.755 176.451 177.300 -0.157 0.000 1.276 122 P CA -0.491 62.471 63.100 -0.229 0.000 0.788 122 P CB 0.359 32.007 31.700 -0.087 0.000 1.114 123 F N -0.826 119.202 119.950 0.130 0.000 2.390 123 F HA 0.312 4.839 4.527 0.001 0.000 0.361 123 F C 0.914 176.743 175.800 0.049 0.000 1.124 123 F CA -0.174 57.861 58.000 0.058 0.000 1.149 123 F CB -0.286 38.705 39.000 -0.015 0.000 1.160 123 F HN -0.076 nan 8.300 nan 0.000 0.501 124 T N 4.456 119.086 114.554 0.126 0.000 2.795 124 T HA 0.497 4.846 4.350 -0.001 0.000 0.282 124 T C -0.278 174.433 174.700 0.019 0.000 0.980 124 T CA -0.333 61.850 62.100 0.138 0.000 1.012 124 T CB 0.488 69.408 68.868 0.088 0.000 0.936 124 T HN 0.163 nan 8.240 nan 0.000 0.457 125 F N 1.303 121.322 119.950 0.115 0.000 2.378 125 F HA 0.298 4.824 4.527 -0.001 0.000 0.325 125 F C 1.973 177.820 175.800 0.077 0.000 1.097 125 F CA -0.767 57.292 58.000 0.099 0.000 1.079 125 F CB 0.776 39.833 39.000 0.096 0.000 1.240 125 F HN 0.530 nan 8.300 nan 0.000 0.519 126 E N 1.034 121.363 120.200 0.215 0.000 2.049 126 E HA -0.220 4.130 4.350 -0.001 0.000 0.198 126 E C -0.066 176.613 176.600 0.132 0.000 1.007 126 E CA 1.640 58.121 56.400 0.136 0.000 0.809 126 E CB -0.466 29.310 29.700 0.127 0.000 0.749 126 E HN 0.753 nan 8.360 nan 0.000 0.450 127 N N -3.397 115.399 118.700 0.160 0.000 2.647 127 N HA 0.432 5.171 4.740 -0.001 0.000 0.266 127 N C 0.216 175.805 175.510 0.132 0.000 1.373 127 N CA 0.103 53.227 53.050 0.124 0.000 0.807 127 N CB 0.954 39.502 38.487 0.103 0.000 1.513 127 N HN -0.113 nan 8.380 nan 0.000 0.505 128 A N -0.489 122.392 122.820 0.103 0.000 1.986 128 A HA -0.167 4.153 4.320 -0.001 0.000 0.220 128 A C 1.657 179.300 177.584 0.098 0.000 1.171 128 A CA 2.476 54.568 52.037 0.092 0.000 0.640 128 A CB -1.348 17.701 19.000 0.082 0.000 0.811 128 A HN 0.911 nan 8.150 nan 0.000 0.451 129 T N -3.490 111.135 114.554 0.118 0.000 3.044 129 T HA 0.326 4.676 4.350 -0.001 0.000 0.260 129 T C 0.636 175.448 174.700 0.188 0.000 1.019 129 T CA 0.573 62.765 62.100 0.152 0.000 0.921 129 T CB -0.343 68.624 68.868 0.164 0.000 1.053 129 T HN 0.576 nan 8.240 nan 0.000 0.533 130 S N 1.865 117.658 115.700 0.155 0.000 2.617 130 S HA 0.476 4.945 4.470 -0.001 0.000 0.283 130 S C 0.012 174.678 174.600 0.109 0.000 1.189 130 S CA -0.414 57.898 58.200 0.187 0.000 1.036 130 S CB 1.410 64.729 63.200 0.199 0.000 1.014 130 S HN 0.357 nan 8.310 nan 0.000 0.522 131 D N 0.906 121.393 120.400 0.146 0.000 2.535 131 D HA 0.295 4.935 4.640 -0.001 0.000 0.229 131 D C 0.432 176.913 176.300 0.302 0.000 1.238 131 D CA -0.327 53.696 54.000 0.039 0.000 0.824 131 D CB -0.148 40.659 40.800 0.012 0.000 1.045 131 D HN 0.628 nan 8.370 nan 0.000 0.500 132 A N 0.695 123.715 122.820 0.334 0.000 2.425 132 A HA 0.527 4.846 4.320 -0.001 0.000 0.249 132 A C 0.113 177.862 177.584 0.276 0.000 1.084 132 A CA -0.319 51.872 52.037 0.257 0.000 0.781 132 A CB 0.254 19.359 19.000 0.174 0.000 1.019 132 A HN 0.343 nan 8.150 nan 0.000 0.490 133 I N 3.218 123.873 120.570 0.142 0.000 2.359 133 I HA 0.119 4.288 4.170 -0.001 0.000 0.284 133 I C 0.404 176.518 176.117 -0.005 0.000 1.018 133 I CA -0.233 61.076 61.300 0.015 0.000 1.173 133 I CB 0.850 38.854 38.000 0.007 0.000 1.326 133 I HN 0.804 nan 8.210 nan 0.000 0.462 134 N N 3.900 122.580 118.700 -0.033 0.000 2.174 134 N HA -0.130 4.610 4.740 -0.001 0.000 0.215 134 N C 1.075 176.580 175.510 -0.009 0.000 1.322 134 N CA 0.231 53.273 53.050 -0.014 0.000 0.880 134 N CB 0.599 39.071 38.487 -0.025 0.000 1.090 134 N HN 0.650 nan 8.380 nan 0.000 0.436 135 Q N 0.228 120.031 119.800 0.004 0.000 2.172 135 Q HA -0.174 4.166 4.340 -0.001 0.000 0.200 135 Q C 0.414 176.418 176.000 0.006 0.000 0.964 135 Q CA 1.255 57.064 55.803 0.010 0.000 0.855 135 Q CB 0.194 28.939 28.738 0.013 0.000 0.918 135 Q HN 0.558 nan 8.270 nan 0.000 0.444 136 D N 0.419 120.821 120.400 0.003 0.000 2.117 136 D HA -0.165 4.475 4.640 -0.001 0.000 0.198 136 D C 1.845 178.166 176.300 0.035 0.000 0.982 136 D CA 1.062 55.069 54.000 0.012 0.000 0.828 136 D CB -0.176 40.625 40.800 0.001 0.000 0.967 136 D HN 0.321 nan 8.370 nan 0.000 0.464 137 M N -0.062 119.540 119.600 0.004 0.000 2.086 137 M HA -0.180 4.299 4.480 -0.001 0.000 0.261 137 M C 1.957 178.211 176.300 -0.076 0.000 1.067 137 M CA 1.216 56.506 55.300 -0.016 0.000 1.116 137 M CB 0.041 32.551 32.600 -0.151 0.000 1.348 137 M HN -0.117 nan 8.290 nan 0.000 0.407 138 M N 0.223 119.783 119.600 -0.067 0.000 2.106 138 M HA -0.227 4.253 4.480 -0.001 0.000 0.259 138 M C 2.173 178.402 176.300 -0.118 0.000 1.068 138 M CA 1.833 57.102 55.300 -0.052 0.000 1.100 138 M CB -1.428 31.197 32.600 0.041 0.000 1.351 138 M HN 0.397 nan 8.290 nan 0.000 0.404 139 L N -1.701 119.486 121.223 -0.059 0.000 2.141 139 L HA -0.227 4.113 4.340 -0.001 0.000 0.209 139 L C 2.529 179.405 176.870 0.011 0.000 1.094 139 L CA 0.919 55.717 54.840 -0.070 0.000 0.763 139 L CB -0.664 41.389 42.059 -0.010 0.000 0.908 139 L HN 0.192 nan 8.230 nan 0.000 0.437 140 Y N 0.540 120.798 120.300 -0.069 0.000 2.184 140 Y HA -0.152 4.397 4.550 -0.001 0.000 0.290 140 Y C 2.285 178.212 175.900 0.045 0.000 1.129 140 Y CA 1.032 59.160 58.100 0.047 0.000 1.144 140 Y CB -0.318 38.234 38.460 0.154 0.000 0.995 140 Y HN 0.023 nan 8.280 nan 0.000 0.513 141 I N 0.518 120.926 120.570 -0.269 0.000 2.208 141 I HA -0.343 3.827 4.170 -0.001 0.000 0.245 141 I C 2.530 178.466 176.117 -0.302 0.000 1.097 141 I CA 2.006 63.028 61.300 -0.463 0.000 1.363 141 I CB -0.513 37.144 38.000 -0.571 0.000 1.051 141 I HN 0.281 nan 8.210 nan 0.000 0.413 142 E N 1.279 121.207 120.200 -0.453 0.000 2.097 142 E HA -0.277 4.072 4.350 -0.001 0.000 0.196 142 E C 2.380 178.820 176.600 -0.266 0.000 1.000 142 E CA 1.428 57.429 56.400 -0.664 0.000 0.804 142 E CB 0.001 29.160 29.700 -0.901 0.000 0.740 142 E HN 0.376 nan 8.360 nan 0.000 0.454 143 R N -0.012 120.422 120.500 -0.111 0.000 2.073 143 R HA -0.115 4.224 4.340 -0.001 0.000 0.234 143 R C 2.486 178.806 176.300 0.034 0.000 1.134 143 R CA 1.426 57.523 56.100 -0.004 0.000 0.952 143 R CB -0.248 30.132 30.300 0.132 0.000 0.850 143 R HN 0.309 nan 8.270 nan 0.000 0.433 144 I N 0.780 121.384 120.570 0.057 0.000 2.226 144 I HA -0.225 3.945 4.170 -0.001 0.000 0.245 144 I C 2.549 178.716 176.117 0.083 0.000 1.100 144 I CA 1.275 62.644 61.300 0.116 0.000 1.374 144 I CB -1.317 36.755 38.000 0.121 0.000 1.057 144 I HN 0.176 nan 8.210 nan 0.000 0.413 145 A N 1.100 123.934 122.820 0.022 0.000 1.896 145 A HA -0.297 4.023 4.320 -0.001 0.000 0.220 145 A C 2.362 179.972 177.584 0.043 0.000 1.206 145 A CA 2.294 54.352 52.037 0.034 0.000 0.647 145 A CB -0.693 18.325 19.000 0.030 0.000 0.828 145 A HN 0.397 nan 8.150 nan 0.000 0.455 146 K N -0.750 119.660 120.400 0.016 0.000 2.097 146 K HA -0.007 4.312 4.320 -0.001 0.000 0.206 146 K C 1.864 178.483 176.600 0.032 0.000 1.049 146 K CA 1.395 57.692 56.287 0.017 0.000 0.933 146 K CB -0.340 32.153 32.500 -0.012 0.000 0.717 146 K HN 0.564 nan 8.250 nan 0.000 0.442 147 I N 1.023 121.623 120.570 0.050 0.000 2.163 147 I HA -0.309 3.861 4.170 -0.001 0.000 0.243 147 I C 2.225 178.413 176.117 0.117 0.000 1.085 147 I CA 1.379 62.729 61.300 0.084 0.000 1.347 147 I CB -0.258 37.829 38.000 0.146 0.000 1.044 147 I HN 0.135 nan 8.210 nan 0.000 0.408 148 I N 0.317 120.968 120.570 0.135 0.000 2.226 148 I HA -0.326 3.844 4.170 -0.001 0.000 0.245 148 I C 2.482 178.656 176.117 0.095 0.000 1.100 148 I CA 1.424 62.811 61.300 0.144 0.000 1.374 148 I CB -0.361 37.706 38.000 0.111 0.000 1.057 148 I HN 0.295 nan 8.210 nan 0.000 0.413 149 Q N 0.531 120.372 119.800 0.067 0.000 2.297 149 Q HA -0.212 4.128 4.340 -0.001 0.000 0.208 149 Q C 1.848 177.874 176.000 0.044 0.000 0.981 149 Q CA 1.173 57.004 55.803 0.048 0.000 0.876 149 Q CB -0.056 28.706 28.738 0.040 0.000 0.921 149 Q HN 0.497 nan 8.270 nan 0.000 0.446 150 K N -0.116 120.314 120.400 0.050 0.000 2.400 150 K HA 0.096 4.415 4.320 -0.001 0.000 0.194 150 K C 0.303 176.932 176.600 0.048 0.000 1.033 150 K CA 0.016 56.327 56.287 0.040 0.000 1.021 150 K CB 0.282 32.799 32.500 0.029 0.000 0.808 150 K HN 0.126 nan 8.250 nan 0.000 0.505 151 L N 2.109 123.375 121.223 0.072 0.000 2.464 151 L HA 0.157 4.496 4.340 -0.001 0.000 0.264 151 L C -2.097 174.814 176.870 0.068 0.000 1.199 151 L CA -2.202 52.686 54.840 0.080 0.000 0.818 151 L CB -0.293 41.847 42.059 0.134 0.000 1.102 151 L HN -0.164 nan 8.230 nan 0.000 0.473 152 P HA 0.004 nan 4.420 nan 0.000 0.267 152 P C -0.131 177.217 177.300 0.081 0.000 1.200 152 P CA -0.236 62.903 63.100 0.065 0.000 0.772 152 P CB 0.380 32.118 31.700 0.063 0.000 0.855 153 K N 2.712 123.154 120.400 0.071 0.000 2.283 153 K HA -0.082 4.238 4.320 -0.001 0.000 0.202 153 K C 1.317 177.996 176.600 0.133 0.000 1.048 153 K CA 1.094 57.424 56.287 0.071 0.000 0.948 153 K CB -0.158 32.375 32.500 0.055 0.000 0.742 153 K HN 0.248 nan 8.250 nan 0.000 0.458 154 R N 1.262 121.848 120.500 0.145 0.000 2.316 154 R HA 0.075 4.414 4.340 -0.001 0.000 0.202 154 R C -0.005 176.459 176.300 0.274 0.000 1.029 154 R CA 0.103 56.320 56.100 0.195 0.000 1.018 154 R CB 0.076 30.444 30.300 0.113 0.000 0.888 154 R HN -0.025 nan 8.270 nan 0.000 0.471 155 V N 2.185 122.243 119.914 0.240 0.000 2.455 155 V HA 0.044 4.163 4.120 -0.001 0.000 0.273 155 V C 0.340 176.621 176.094 0.312 0.000 1.045 155 V CA 0.012 62.472 62.300 0.267 0.000 0.976 155 V CB 0.645 32.602 31.823 0.224 0.000 0.993 155 V HN 0.245 nan 8.190 nan 0.000 0.475 156 H N 4.806 123.953 119.070 0.129 0.000 2.567 156 H HA 0.551 5.107 4.556 -0.000 0.000 0.345 156 H C -0.887 174.497 175.328 0.094 0.000 1.169 156 H CA -0.963 55.146 56.048 0.102 0.000 1.227 156 H CB 2.434 32.245 29.762 0.081 0.000 1.607 156 H HN 0.343 nan 8.280 nan 0.000 0.534 157 I N 2.367 123.011 120.570 0.123 0.000 2.410 157 I HA 0.081 4.250 4.170 -0.001 0.000 0.286 157 I C 0.101 176.257 176.117 0.065 0.000 1.009 157 I CA -0.350 60.957 61.300 0.012 0.000 1.111 157 I CB 1.202 39.161 38.000 -0.068 0.000 1.262 157 I HN 0.544 nan 8.210 nan 0.000 0.443 158 N N 6.192 124.942 118.700 0.083 0.000 2.437 158 N HA 0.356 5.095 4.740 -0.001 0.000 0.259 158 N C -1.230 174.362 175.510 0.136 0.000 0.983 158 N CA -0.331 52.789 53.050 0.118 0.000 0.937 158 N CB 1.829 40.385 38.487 0.116 0.000 1.122 158 N HN 0.265 nan 8.380 nan 0.000 0.499 159 V N 4.933 124.945 119.914 0.163 0.000 2.368 159 V HA 0.335 4.455 4.120 -0.001 0.000 0.266 159 V C 0.309 176.530 176.094 0.211 0.000 1.045 159 V CA -0.370 62.051 62.300 0.201 0.000 0.899 159 V CB 0.434 32.387 31.823 0.216 0.000 1.006 159 V HN 0.578 nan 8.190 nan 0.000 0.470 160 R N 3.334 123.945 120.500 0.184 0.000 2.445 160 R HA 0.694 5.033 4.340 -0.001 0.000 0.308 160 R C 0.191 176.454 176.300 -0.061 0.000 0.961 160 R CA -0.481 55.634 56.100 0.026 0.000 0.862 160 R CB 2.194 32.407 30.300 -0.146 0.000 1.144 160 R HN 0.814 nan 8.270 nan 0.000 0.447 161 G N 2.376 111.039 108.800 -0.228 0.000 2.416 161 G HA2 0.695 4.655 3.960 -0.001 0.000 0.329 161 G HA3 0.695 4.655 3.960 -0.001 0.000 0.329 161 G C -1.096 173.534 174.900 -0.450 0.000 1.173 161 G CA -0.360 44.662 45.100 -0.131 0.000 0.929 161 G HN 0.360 nan 8.290 nan 0.000 0.475 162 F N -0.328 119.665 119.950 0.070 0.000 2.613 162 F HA 0.731 5.258 4.527 -0.001 0.000 0.314 162 F C 0.548 176.330 175.800 -0.031 0.000 1.075 162 F CA -0.742 57.279 58.000 0.035 0.000 0.945 162 F CB 2.834 41.851 39.000 0.028 0.000 1.310 162 F HN 0.684 nan 8.300 nan 0.000 0.467 163 T N -2.700 111.928 114.554 0.124 0.000 2.831 163 T HA 0.593 4.942 4.350 -0.001 0.000 0.287 163 T C -0.888 173.773 174.700 -0.064 0.000 1.070 163 T CA -0.776 61.320 62.100 -0.007 0.000 1.010 163 T CB 1.933 70.746 68.868 -0.091 0.000 1.264 163 T HN 0.556 nan 8.240 nan 0.000 0.532 164 D N -0.024 120.309 120.400 -0.111 0.000 2.430 164 D HA 0.265 4.905 4.640 -0.001 0.000 0.285 164 D C 0.262 176.364 176.300 -0.330 0.000 1.210 164 D CA -0.231 53.686 54.000 -0.139 0.000 1.080 164 D CB -0.110 40.650 40.800 -0.066 0.000 1.134 164 D HN 0.689 nan 8.370 nan 0.000 0.562 165 D N -2.149 118.103 120.400 -0.246 0.000 2.538 165 D HA 0.062 4.702 4.640 -0.001 0.000 0.231 165 D C -0.079 176.167 176.300 -0.090 0.000 1.229 165 D CA -0.386 53.441 54.000 -0.290 0.000 0.828 165 D CB -0.845 39.871 40.800 -0.140 0.000 1.035 165 D HN 0.378 nan 8.370 nan 0.000 0.495 166 T N -0.742 113.798 114.554 -0.023 0.000 2.930 166 T HA 0.300 4.650 4.350 -0.001 0.000 0.306 166 T C -2.171 172.658 174.700 0.214 0.000 1.045 166 T CA -1.301 60.851 62.100 0.086 0.000 1.134 166 T CB 0.955 69.866 68.868 0.073 0.000 0.961 166 T HN -0.058 nan 8.240 nan 0.000 0.545 167 P HA 0.117 nan 4.420 nan 0.000 0.264 167 P C 0.396 177.751 177.300 0.092 0.000 1.193 167 P CA -0.231 62.938 63.100 0.116 0.000 0.763 167 P CB 0.508 32.248 31.700 0.067 0.000 0.810 168 L N 2.340 123.574 121.223 0.019 0.000 2.627 168 L HA 0.024 4.364 4.340 -0.001 0.000 0.233 168 L C 0.714 177.590 176.870 0.010 0.000 1.144 168 L CA -0.225 54.611 54.840 -0.006 0.000 0.892 168 L CB -0.375 41.609 42.059 -0.126 0.000 1.039 168 L HN 0.146 nan 8.230 nan 0.000 0.442 169 V N 0.989 120.912 119.914 0.015 0.000 2.752 169 V HA -0.013 4.106 4.120 -0.001 0.000 0.306 169 V C 1.318 177.421 176.094 0.015 0.000 1.099 169 V CA 0.615 62.923 62.300 0.012 0.000 1.240 169 V CB -0.637 31.196 31.823 0.016 0.000 0.887 169 V HN 0.586 nan 8.190 nan 0.000 0.499 170 K N 1.563 121.966 120.400 0.005 0.000 3.730 170 K HA -0.155 4.165 4.320 -0.001 0.000 0.276 170 K C 0.093 176.695 176.600 0.003 0.000 0.904 170 K CA 1.431 57.719 56.287 0.001 0.000 0.741 170 K CB -1.934 30.568 32.500 0.004 0.000 1.542 170 K HN 1.344 nan 8.250 nan 0.000 0.446 171 T N -1.873 112.679 114.554 -0.003 0.000 2.812 171 T HA 0.623 4.973 4.350 -0.001 0.000 0.294 171 T C 1.398 176.050 174.700 -0.081 0.000 1.159 171 T CA 0.082 62.176 62.100 -0.010 0.000 1.008 171 T CB 1.145 70.052 68.868 0.064 0.000 1.289 171 T HN 0.791 nan 8.240 nan 0.000 0.514 172 R N 0.454 120.829 120.500 -0.209 0.000 2.235 172 R HA 0.168 4.507 4.340 -0.001 0.000 0.213 172 R C -0.134 175.900 176.300 -0.442 0.000 1.059 172 R CA 0.706 56.585 56.100 -0.368 0.000 0.997 172 R CB -0.452 29.549 30.300 -0.498 0.000 0.884 172 R HN 0.361 nan 8.270 nan 0.000 0.462 173 F N 1.681 121.615 119.950 -0.026 0.000 2.394 173 F HA 0.307 4.834 4.527 -0.001 0.000 0.340 173 F C 1.086 176.849 175.800 -0.061 0.000 1.105 173 F CA -1.046 56.931 58.000 -0.039 0.000 1.124 173 F CB 1.469 40.443 39.000 -0.043 0.000 1.145 173 F HN -0.272 nan 8.300 nan 0.000 0.505 174 K N 0.680 121.161 120.400 0.135 0.000 2.262 174 K HA 0.091 4.411 4.320 -0.001 0.000 0.200 174 K C 0.336 176.937 176.600 0.002 0.000 1.049 174 K CA 0.435 56.749 56.287 0.045 0.000 0.979 174 K CB -0.021 32.503 32.500 0.039 0.000 0.773 174 K HN 0.606 nan 8.250 nan 0.000 0.474 175 S N -1.274 114.433 115.700 0.012 0.000 2.579 175 S HA 0.367 4.836 4.470 -0.001 0.000 0.272 175 S C 0.330 174.854 174.600 -0.126 0.000 1.141 175 S CA -0.756 57.403 58.200 -0.069 0.000 0.843 175 S CB 1.178 64.416 63.200 0.063 0.000 1.122 175 S HN 0.173 nan 8.310 nan 0.000 0.468 176 H N -0.196 118.830 119.070 -0.073 0.000 2.462 176 H HA 0.077 4.633 4.556 -0.001 0.000 0.292 176 H C 0.764 175.977 175.328 -0.191 0.000 1.049 176 H CA 1.922 57.870 56.048 -0.168 0.000 1.334 176 H CB -0.199 29.438 29.762 -0.209 0.000 1.404 176 H HN 0.637 nan 8.280 nan 0.000 0.544 177 Y N 0.793 121.111 120.300 0.029 0.000 2.274 177 Y HA -0.164 4.385 4.550 -0.001 0.000 0.290 177 Y C 2.472 178.336 175.900 -0.059 0.000 1.145 177 Y CA 1.178 59.262 58.100 -0.026 0.000 1.203 177 Y CB -0.037 38.403 38.460 -0.033 0.000 0.984 177 Y HN 0.300 nan 8.280 nan 0.000 0.533 178 E N -0.372 119.880 120.200 0.087 0.000 2.072 178 E HA -0.171 4.179 4.350 -0.001 0.000 0.190 178 E C 2.080 178.531 176.600 -0.248 0.000 0.982 178 E CA 0.696 57.113 56.400 0.028 0.000 0.803 178 E CB -0.206 29.577 29.700 0.138 0.000 0.755 178 E HN 0.285 nan 8.360 nan 0.000 0.453 179 L N 1.163 122.057 121.223 -0.549 0.000 1.989 179 L HA -0.156 4.184 4.340 -0.001 0.000 0.211 179 L C 2.237 178.806 176.870 -0.501 0.000 1.071 179 L CA 2.388 56.624 54.840 -1.007 0.000 0.749 179 L CB -0.947 40.669 42.059 -0.739 0.000 0.890 179 L HN 0.092 nan 8.230 nan 0.000 0.431 180 A N -0.597 122.073 122.820 -0.250 0.000 1.902 180 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 180 A C 2.453 179.999 177.584 -0.062 0.000 1.181 180 A CA 2.041 53.994 52.037 -0.140 0.000 0.623 180 A CB -1.225 17.735 19.000 -0.066 0.000 0.818 180 A HN 0.622 nan 8.150 nan 0.000 0.443 181 A N 0.256 123.080 122.820 0.007 0.000 1.883 181 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 181 A C 2.010 179.632 177.584 0.064 0.000 1.186 181 A CA 1.687 53.810 52.037 0.144 0.000 0.624 181 A CB -0.786 18.319 19.000 0.174 0.000 0.822 181 A HN 0.629 nan 8.150 nan 0.000 0.444 182 N N -0.577 118.106 118.700 -0.028 0.000 2.149 182 N HA -0.169 4.570 4.740 -0.001 0.000 0.188 182 N C 1.970 177.460 175.510 -0.034 0.000 1.019 182 N CA 1.493 54.543 53.050 -0.000 0.000 0.857 182 N CB -0.222 38.285 38.487 0.033 0.000 0.997 182 N HN 0.507 nan 8.380 nan 0.000 0.426 183 R N 0.697 121.100 120.500 -0.162 0.000 2.075 183 R HA 0.017 4.357 4.340 -0.001 0.000 0.232 183 R C 2.331 178.643 176.300 0.020 0.000 1.126 183 R CA 1.192 57.158 56.100 -0.223 0.000 0.963 183 R CB -0.198 29.746 30.300 -0.593 0.000 0.858 183 R HN 0.164 nan 8.270 nan 0.000 0.435 184 A N 0.428 123.279 122.820 0.050 0.000 1.873 184 A HA -0.203 4.117 4.320 -0.001 0.000 0.215 184 A C 1.977 179.569 177.584 0.013 0.000 1.186 184 A CA 1.091 53.211 52.037 0.138 0.000 0.616 184 A CB -0.737 18.418 19.000 0.258 0.000 0.823 184 A HN 0.428 nan 8.150 nan 0.000 0.442 185 Y N 0.896 120.963 120.300 -0.388 0.000 2.128 185 Y HA -0.229 4.320 4.550 -0.001 0.000 0.284 185 Y C 2.452 178.180 175.900 -0.286 0.000 1.154 185 Y CA 2.094 59.778 58.100 -0.694 0.000 1.149 185 Y CB -0.220 37.732 38.460 -0.848 0.000 0.976 185 Y HN 0.181 nan 8.280 nan 0.000 0.505 186 R N -0.354 119.973 120.500 -0.288 0.000 2.096 186 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 186 R C 2.321 178.509 176.300 -0.186 0.000 1.127 186 R CA 1.472 57.412 56.100 -0.266 0.000 0.968 186 R CB -1.167 29.117 30.300 -0.027 0.000 0.861 186 R HN 0.366 nan 8.270 nan 0.000 0.440 187 V N 1.626 121.498 119.914 -0.071 0.000 2.358 187 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 187 V C 2.548 178.584 176.094 -0.096 0.000 1.047 187 V CA 1.647 63.904 62.300 -0.072 0.000 1.035 187 V CB -0.501 31.351 31.823 0.048 0.000 0.658 187 V HN 0.277 nan 8.190 nan 0.000 0.452 188 M N -0.042 119.503 119.600 -0.092 0.000 2.086 188 M HA -0.245 4.235 4.480 -0.001 0.000 0.261 188 M C 2.355 178.566 176.300 -0.149 0.000 1.067 188 M CA 2.192 57.449 55.300 -0.072 0.000 1.116 188 M CB -0.254 32.340 32.600 -0.009 0.000 1.348 188 M HN 0.269 nan 8.290 nan 0.000 0.407 189 K N -0.322 119.884 120.400 -0.323 0.000 2.063 189 K HA -0.160 4.159 4.320 -0.001 0.000 0.208 189 K C 1.525 178.009 176.600 -0.193 0.000 1.048 189 K CA 1.886 57.978 56.287 -0.325 0.000 0.928 189 K CB -0.184 31.988 32.500 -0.547 0.000 0.713 189 K HN 0.288 nan 8.250 nan 0.000 0.442 190 V N 1.443 121.263 119.914 -0.156 0.000 2.515 190 V HA -0.223 3.897 4.120 -0.001 0.000 0.250 190 V C 2.211 178.326 176.094 0.036 0.000 1.058 190 V CA 1.481 63.741 62.300 -0.067 0.000 1.064 190 V CB -0.327 31.486 31.823 -0.017 0.000 0.675 190 V HN 0.330 nan 8.190 nan 0.000 0.461 191 L N -0.716 120.507 121.223 0.000 0.000 2.056 191 L HA -0.138 4.202 4.340 -0.001 0.000 0.207 191 L C 2.267 179.160 176.870 0.039 0.000 1.078 191 L CA 1.601 56.469 54.840 0.047 0.000 0.749 191 L CB -0.404 41.666 42.059 0.017 0.000 0.901 191 L HN 0.262 nan 8.230 nan 0.000 0.433 192 I N -0.810 119.751 120.570 -0.016 0.000 2.614 192 I HA -0.253 3.916 4.170 -0.001 0.000 0.258 192 I C 2.330 178.412 176.117 -0.058 0.000 1.189 192 I CA 1.025 62.308 61.300 -0.028 0.000 1.462 192 I CB -0.156 37.821 38.000 -0.039 0.000 1.092 192 I HN 0.342 nan 8.210 nan 0.000 0.442 193 Q N -0.521 119.210 119.800 -0.115 0.000 2.269 193 Q HA -0.061 4.279 4.340 -0.001 0.000 0.201 193 Q C 1.167 176.994 176.000 -0.288 0.000 0.946 193 Q CA 0.949 56.617 55.803 -0.224 0.000 0.877 193 Q CB 0.124 28.663 28.738 -0.331 0.000 0.963 193 Q HN 0.549 nan 8.270 nan 0.000 0.472 194 Y N -0.562 119.711 120.300 -0.044 0.000 2.470 194 Y HA 0.178 4.728 4.550 0.000 0.000 0.302 194 Y C 1.189 177.077 175.900 -0.022 0.000 1.194 194 Y CA 0.250 58.331 58.100 -0.032 0.000 1.271 194 Y CB 0.603 39.040 38.460 -0.038 0.000 1.092 194 Y HN 0.199 nan 8.280 nan 0.000 0.513 195 G N -0.189 108.650 108.800 0.065 0.000 2.131 195 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.223 195 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.223 195 G C -0.184 174.738 174.900 0.038 0.000 0.990 195 G CA -0.073 45.052 45.100 0.041 0.000 0.671 195 G HN 0.097 nan 8.290 nan 0.000 0.521 196 V N 1.126 121.064 119.914 0.040 0.000 2.614 196 V HA 0.188 4.307 4.120 -0.001 0.000 0.291 196 V C 1.188 177.288 176.094 0.009 0.000 1.049 196 V CA -0.163 62.153 62.300 0.027 0.000 1.038 196 V CB 1.453 33.294 31.823 0.031 0.000 0.980 196 V HN 0.502 nan 8.190 nan 0.000 0.481 197 N N 5.878 124.577 118.700 -0.001 0.000 2.438 197 N HA 0.067 4.807 4.740 -0.001 0.000 0.267 197 N C -1.724 173.776 175.510 -0.016 0.000 1.222 197 N CA -1.269 51.775 53.050 -0.010 0.000 0.930 197 N CB 1.287 39.763 38.487 -0.020 0.000 1.083 197 N HN 0.380 nan 8.380 nan 0.000 0.476 198 P HA -0.102 nan 4.420 nan 0.000 0.221 198 P C 0.725 178.036 177.300 0.018 0.000 1.145 198 P CA 0.855 63.965 63.100 0.018 0.000 0.795 198 P CB 0.161 31.879 31.700 0.031 0.000 0.775 199 N N -0.054 118.645 118.700 -0.000 0.000 2.205 199 N HA -0.184 4.555 4.740 -0.001 0.000 0.186 199 N C 1.460 176.903 175.510 -0.111 0.000 1.015 199 N CA 1.252 54.303 53.050 0.003 0.000 0.862 199 N CB -0.431 38.065 38.487 0.015 0.000 0.986 199 N HN 0.186 nan 8.380 nan 0.000 0.429 200 Q N -0.824 118.831 119.800 -0.241 0.000 2.365 200 Q HA 0.211 4.551 4.340 -0.001 0.000 0.203 200 Q C -0.449 175.463 176.000 -0.146 0.000 0.929 200 Q CA 0.094 55.597 55.803 -0.500 0.000 0.948 200 Q CB 0.554 29.081 28.738 -0.351 0.000 1.043 200 Q HN 0.363 nan 8.270 nan 0.000 0.505 201 L N 0.276 121.496 121.223 -0.006 0.000 2.354 201 L HA 0.525 4.865 4.340 -0.001 0.000 0.269 201 L C -0.379 176.567 176.870 0.127 0.000 1.005 201 L CA -0.701 54.180 54.840 0.068 0.000 0.819 201 L CB 2.118 44.213 42.059 0.061 0.000 1.311 201 L HN -0.023 nan 8.230 nan 0.000 0.423 202 S N 1.123 116.915 115.700 0.153 0.000 2.570 202 S HA 0.741 5.210 4.470 -0.001 0.000 0.270 202 S C -1.136 173.606 174.600 0.236 0.000 1.149 202 S CA -0.790 57.507 58.200 0.160 0.000 0.837 202 S CB 1.987 65.237 63.200 0.084 0.000 1.124 202 S HN 0.458 nan 8.310 nan 0.000 0.465 203 F N -0.480 119.515 119.950 0.075 0.000 2.563 203 F HA 0.928 5.455 4.527 0.001 0.000 0.316 203 F C -0.813 175.011 175.800 0.040 0.000 1.076 203 F CA -0.719 57.326 58.000 0.075 0.000 0.921 203 F CB 1.783 40.852 39.000 0.115 0.000 1.209 203 F HN 0.587 nan 8.300 nan 0.000 0.462 204 S N 1.464 117.193 115.700 0.049 0.000 2.536 204 S HA 0.570 5.039 4.470 -0.001 0.000 0.287 204 S C -1.075 173.546 174.600 0.036 0.000 1.101 204 S CA -0.861 57.297 58.200 -0.072 0.000 0.950 204 S CB 1.677 64.881 63.200 0.007 0.000 1.056 204 S HN 0.853 nan 8.310 nan 0.000 0.481 205 S N 1.628 117.286 115.700 -0.071 0.000 2.429 205 S HA 0.451 4.921 4.470 -0.001 0.000 0.302 205 S C -0.541 174.003 174.600 -0.093 0.000 1.115 205 S CA -0.448 57.748 58.200 -0.006 0.000 1.095 205 S CB 0.130 63.378 63.200 0.079 0.000 0.987 205 S HN 0.702 nan 8.310 nan 0.000 0.474 206 Y N 4.128 124.296 120.300 -0.221 0.000 2.458 206 Y HA 0.279 4.829 4.550 -0.001 0.000 0.256 206 Y C 1.894 177.782 175.900 -0.019 0.000 1.159 206 Y CA 0.294 58.331 58.100 -0.105 0.000 1.261 206 Y CB 0.132 38.371 38.460 -0.369 0.000 1.119 206 Y HN 1.064 nan 8.280 nan 0.000 0.524 207 G N 1.010 109.787 108.800 -0.037 0.000 2.614 207 G HA2 -0.429 3.531 3.960 -0.001 0.000 0.303 207 G HA3 -0.429 3.531 3.960 -0.001 0.000 0.303 207 G C 1.216 176.017 174.900 -0.165 0.000 1.270 207 G CA 0.768 45.635 45.100 -0.388 0.000 0.988 207 G HN 0.548 nan 8.290 nan 0.000 0.551 208 S N 0.025 115.570 115.700 -0.258 0.000 2.593 208 S HA 0.343 4.813 4.470 -0.001 0.000 0.217 208 S C 1.280 175.862 174.600 -0.030 0.000 0.966 208 S CA 1.290 59.391 58.200 -0.164 0.000 0.914 208 S CB -0.537 62.476 63.200 -0.311 0.000 0.776 208 S HN 2.000 nan 8.310 nan 0.000 0.523 209 T N 0.826 115.398 114.554 0.030 0.000 2.813 209 T HA 0.246 4.595 4.350 -0.001 0.000 0.297 209 T C 0.287 175.132 174.700 0.241 0.000 1.036 209 T CA -0.347 61.833 62.100 0.134 0.000 1.044 209 T CB -0.093 68.893 68.868 0.196 0.000 0.993 209 T HN 0.349 nan 8.240 nan 0.000 0.535 210 N N 0.460 119.268 118.700 0.180 0.000 2.738 210 N HA -0.097 4.642 4.740 -0.001 0.000 0.249 210 N C -2.406 173.092 175.510 -0.019 0.000 1.047 210 N CA 0.548 53.673 53.050 0.124 0.000 0.707 210 N CB -1.466 37.166 38.487 0.242 0.000 0.937 210 N HN 0.675 nan 8.380 nan 0.000 0.545 211 P HA 0.076 nan 4.420 nan 0.000 0.267 211 P C 1.432 178.656 177.300 -0.125 0.000 1.200 211 P CA -0.199 62.852 63.100 -0.082 0.000 0.772 211 P CB 0.807 32.480 31.700 -0.046 0.000 0.855 212 I N 0.701 121.174 120.570 -0.161 0.000 2.286 212 I HA -0.115 4.054 4.170 -0.001 0.000 0.245 212 I C 1.341 177.408 176.117 -0.083 0.000 1.104 212 I CA 1.434 62.652 61.300 -0.137 0.000 1.397 212 I CB -0.181 37.737 38.000 -0.136 0.000 1.072 212 I HN 0.423 nan 8.210 nan 0.000 0.417 213 A N -0.064 122.716 122.820 -0.067 0.000 2.527 213 A HA 0.665 4.984 4.320 -0.001 0.000 0.293 213 A C -2.549 175.013 177.584 -0.037 0.000 1.117 213 A CA -1.407 50.603 52.037 -0.045 0.000 0.723 213 A CB 0.678 19.655 19.000 -0.039 0.000 1.313 213 A HN -0.168 nan 8.150 nan 0.000 0.411 214 P HA 0.104 nan 4.420 nan 0.000 0.269 214 P C -0.676 176.611 177.300 -0.022 0.000 1.209 214 P CA 0.117 63.204 63.100 -0.022 0.000 0.776 214 P CB 0.172 31.862 31.700 -0.017 0.000 0.876 215 N N 1.480 120.166 118.700 -0.023 0.000 3.303 215 N HA 0.047 4.787 4.740 -0.001 0.000 0.304 215 N C -0.167 175.335 175.510 -0.014 0.000 1.302 215 N CA -0.126 52.910 53.050 -0.023 0.000 1.213 215 N CB -0.328 38.139 38.487 -0.034 0.000 1.481 215 N HN 0.408 nan 8.380 nan 0.000 0.546 216 D N -1.200 119.194 120.400 -0.010 0.000 2.599 216 D HA 0.119 4.758 4.640 -0.001 0.000 0.249 216 D C -0.372 175.927 176.300 -0.003 0.000 1.313 216 D CA -0.492 53.504 54.000 -0.006 0.000 0.815 216 D CB 0.158 40.954 40.800 -0.006 0.000 1.077 216 D HN 0.064 nan 8.370 nan 0.000 0.492 217 S N -0.210 115.489 115.700 -0.002 0.000 2.675 217 S HA 0.170 4.640 4.470 -0.001 0.000 0.297 217 S C 0.190 174.792 174.600 0.002 0.000 1.035 217 S CA -0.475 57.725 58.200 0.000 0.000 0.852 217 S CB 0.041 63.239 63.200 -0.002 0.000 1.051 217 S HN 0.139 nan 8.310 nan 0.000 0.451 218 L N 3.237 124.464 121.223 0.006 0.000 2.093 218 L HA 0.276 4.616 4.340 -0.001 0.000 0.208 218 L C 2.184 179.061 176.870 0.010 0.000 1.085 218 L CA 2.698 57.545 54.840 0.011 0.000 0.755 218 L CB -0.988 41.079 42.059 0.015 0.000 0.904 218 L HN 0.899 nan 8.230 nan 0.000 0.435 219 E N 0.809 121.013 120.200 0.006 0.000 2.049 219 E HA -0.273 4.076 4.350 -0.001 0.000 0.198 219 E C 1.975 178.575 176.600 0.000 0.000 1.007 219 E CA 2.171 58.574 56.400 0.004 0.000 0.809 219 E CB -0.445 29.255 29.700 -0.000 0.000 0.749 219 E HN 0.646 nan 8.360 nan 0.000 0.450 220 N N 0.037 118.734 118.700 -0.004 0.000 2.171 220 N HA -0.062 4.677 4.740 -0.001 0.000 0.184 220 N C 1.889 177.394 175.510 -0.010 0.000 1.021 220 N CA 1.102 54.146 53.050 -0.011 0.000 0.854 220 N CB -0.269 38.210 38.487 -0.014 0.000 0.994 220 N HN 0.204 nan 8.380 nan 0.000 0.426 221 R N 0.324 120.821 120.500 -0.005 0.000 2.105 221 R HA 0.004 4.344 4.340 -0.001 0.000 0.239 221 R C 1.973 178.279 176.300 0.011 0.000 1.135 221 R CA 0.973 57.071 56.100 -0.004 0.000 0.967 221 R CB -0.141 30.159 30.300 -0.001 0.000 0.861 221 R HN 0.183 nan 8.270 nan 0.000 0.442 222 M N 0.898 120.510 119.600 0.021 0.000 2.159 222 M HA -0.135 4.345 4.480 -0.001 0.000 0.263 222 M C 1.722 178.047 176.300 0.041 0.000 1.063 222 M CA 1.518 56.842 55.300 0.040 0.000 1.110 222 M CB -0.662 31.961 32.600 0.039 0.000 1.374 222 M HN -0.105 nan 8.290 nan 0.000 0.411 223 K N 0.451 120.861 120.400 0.016 0.000 2.211 223 K HA -0.075 4.244 4.320 -0.001 0.000 0.204 223 K C 1.544 178.143 176.600 -0.001 0.000 1.047 223 K CA 0.941 57.229 56.287 0.003 0.000 0.935 223 K CB -0.833 31.653 32.500 -0.023 0.000 0.728 223 K HN 0.397 nan 8.250 nan 0.000 0.452 224 N N 1.105 119.804 118.700 -0.001 0.000 2.446 224 N HA -0.056 4.684 4.740 -0.001 0.000 0.179 224 N C -0.246 175.298 175.510 0.057 0.000 1.054 224 N CA 0.279 53.323 53.050 -0.010 0.000 0.905 224 N CB -0.219 38.252 38.487 -0.027 0.000 0.973 224 N HN 0.294 nan 8.380 nan 0.000 0.448 225 N N 2.018 120.773 118.700 0.091 0.000 2.663 225 N HA 0.077 4.817 4.740 -0.001 0.000 0.250 225 N C -0.102 175.579 175.510 0.285 0.000 1.129 225 N CA -0.237 52.906 53.050 0.154 0.000 0.995 225 N CB 0.430 39.005 38.487 0.148 0.000 1.324 225 N HN 0.161 nan 8.380 nan 0.000 0.512 226 R N 0.043 120.739 120.500 0.326 0.000 2.716 226 R HA 0.489 4.828 4.340 -0.001 0.000 0.271 226 R C -2.145 174.469 176.300 0.523 0.000 1.028 226 R CA -0.666 55.697 56.100 0.438 0.000 0.883 226 R CB 0.405 30.842 30.300 0.228 0.000 1.250 226 R HN 0.006 nan 8.270 nan 0.000 0.465 227 V N 1.250 121.505 119.914 0.569 0.000 2.513 227 V HA 0.493 4.612 4.120 -0.001 0.000 0.299 227 V C -0.146 176.146 176.094 0.331 0.000 1.035 227 V CA -0.652 61.961 62.300 0.521 0.000 0.889 227 V CB 1.774 33.959 31.823 0.603 0.000 0.988 227 V HN 0.732 nan 8.190 nan 0.000 0.440 228 E N 3.855 124.272 120.200 0.363 0.000 2.277 228 E HA 0.569 4.919 4.350 -0.001 0.000 0.266 228 E C -1.312 175.420 176.600 0.220 0.000 0.901 228 E CA -0.864 55.660 56.400 0.206 0.000 0.782 228 E CB 2.585 32.483 29.700 0.330 0.000 1.228 228 E HN 0.372 nan 8.360 nan 0.000 0.424 229 I N 2.582 123.172 120.570 0.033 0.000 2.321 229 I HA 0.290 4.459 4.170 -0.001 0.000 0.291 229 I C -0.732 175.336 176.117 -0.082 0.000 0.998 229 I CA -0.364 60.907 61.300 -0.050 0.000 1.227 229 I CB 0.103 37.945 38.000 -0.263 0.000 1.368 229 I HN 0.422 nan 8.210 nan 0.000 0.466 230 F N 5.988 125.837 119.950 -0.169 0.000 2.436 230 F HA 0.466 4.992 4.527 -0.001 0.000 0.340 230 F C 0.077 175.779 175.800 -0.164 0.000 1.113 230 F CA -0.513 57.439 58.000 -0.080 0.000 1.022 230 F CB 1.188 40.199 39.000 0.019 0.000 1.128 230 F HN 0.176 nan 8.300 nan 0.000 0.466 231 F N 1.285 121.308 119.950 0.122 0.000 2.394 231 F HA 0.383 4.910 4.527 -0.001 0.000 0.340 231 F C 0.549 176.433 175.800 0.140 0.000 1.105 231 F CA -0.527 57.541 58.000 0.114 0.000 1.124 231 F CB 1.538 40.569 39.000 0.050 0.000 1.145 231 F HN 0.266 nan 8.300 nan 0.000 0.505 232 S N 2.350 118.235 115.700 0.309 0.000 2.520 232 S HA 0.539 5.009 4.470 -0.001 0.000 0.324 232 S C -0.609 174.107 174.600 0.194 0.000 1.069 232 S CA -0.252 58.078 58.200 0.218 0.000 1.121 232 S CB 0.544 63.850 63.200 0.176 0.000 0.971 232 S HN 0.750 nan 8.310 nan 0.000 0.463 233 T N 3.349 117.992 114.554 0.148 0.000 2.956 233 T HA 0.430 4.779 4.350 -0.001 0.000 0.312 233 T C -1.114 173.630 174.700 0.073 0.000 1.151 233 T CA -0.765 61.405 62.100 0.116 0.000 1.024 233 T CB 1.172 70.107 68.868 0.110 0.000 1.140 233 T HN 0.757 nan 8.240 nan 0.000 0.473 234 D N 2.741 123.177 120.400 0.058 0.000 2.384 234 D HA 0.423 5.063 4.640 -0.001 0.000 0.244 234 D C 1.533 177.852 176.300 0.032 0.000 1.251 234 D CA 0.017 54.041 54.000 0.040 0.000 0.961 234 D CB 0.402 41.222 40.800 0.034 0.000 1.116 234 D HN 0.550 nan 8.370 nan 0.000 0.484 235 A N 0.514 123.348 122.820 0.024 0.000 1.933 235 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 235 A C 1.817 179.410 177.584 0.016 0.000 1.175 235 A CA 1.255 53.301 52.037 0.016 0.000 0.628 235 A CB -0.671 18.336 19.000 0.013 0.000 0.814 235 A HN 0.584 nan 8.150 nan 0.000 0.444 236 N N 0.390 119.101 118.700 0.019 0.000 2.300 236 N HA -0.076 4.663 4.740 -0.001 0.000 0.179 236 N C 0.836 176.358 175.510 0.020 0.000 1.016 236 N CA 1.319 54.380 53.050 0.019 0.000 0.876 236 N CB -0.344 38.154 38.487 0.019 0.000 0.979 236 N HN 0.401 nan 8.380 nan 0.000 0.432 237 D N 0.777 121.192 120.400 0.026 0.000 2.234 237 D HA -0.025 4.614 4.640 -0.001 0.000 0.205 237 D C 2.039 178.347 176.300 0.014 0.000 0.962 237 D CA 0.062 54.079 54.000 0.029 0.000 0.855 237 D CB -0.131 40.697 40.800 0.048 0.000 0.951 237 D HN 0.152 nan 8.370 nan 0.000 0.500 238 L N 0.842 122.070 121.223 0.008 0.000 2.081 238 L HA -0.225 4.114 4.340 -0.001 0.000 0.212 238 L C 2.033 178.900 176.870 -0.005 0.000 1.080 238 L CA 1.231 56.061 54.840 -0.017 0.000 0.754 238 L CB -0.089 41.960 42.059 -0.016 0.000 0.893 238 L HN -0.069 nan 8.230 nan 0.000 0.433 239 S N -0.486 115.225 115.700 0.018 0.000 2.383 239 S HA -0.160 4.309 4.470 -0.001 0.000 0.227 239 S C 1.811 176.432 174.600 0.035 0.000 1.026 239 S CA 1.260 59.487 58.200 0.046 0.000 0.981 239 S CB -0.222 62.998 63.200 0.033 0.000 0.818 239 S HN 0.452 nan 8.310 nan 0.000 0.472 240 K N 1.000 121.408 120.400 0.013 0.000 2.148 240 K HA 0.055 4.375 4.320 -0.001 0.000 0.204 240 K C 1.885 178.478 176.600 -0.011 0.000 1.050 240 K CA 1.102 57.391 56.287 0.002 0.000 0.942 240 K CB -0.361 32.144 32.500 0.008 0.000 0.724 240 K HN 0.365 nan 8.250 nan 0.000 0.446 241 I N 0.127 120.677 120.570 -0.033 0.000 2.353 241 I HA -0.228 3.942 4.170 -0.001 0.000 0.248 241 I C 2.525 178.608 176.117 -0.057 0.000 1.119 241 I CA 1.007 62.246 61.300 -0.101 0.000 1.417 241 I CB -0.383 37.448 38.000 -0.281 0.000 1.078 241 I HN 0.175 nan 8.210 nan 0.000 0.421 242 H N 0.866 119.856 119.070 -0.133 0.000 2.319 242 H HA -0.192 4.363 4.556 -0.001 0.000 0.299 242 H C 2.459 177.754 175.328 -0.054 0.000 1.092 242 H CA 1.948 57.935 56.048 -0.101 0.000 1.302 242 H CB -0.286 29.430 29.762 -0.077 0.000 1.373 242 H HN 0.226 nan 8.280 nan 0.000 0.497 243 S N -0.742 114.896 115.700 -0.105 0.000 2.368 243 S HA -0.062 4.407 4.470 -0.001 0.000 0.225 243 S C 2.393 176.944 174.600 -0.081 0.000 1.030 243 S CA 1.258 59.366 58.200 -0.153 0.000 0.999 243 S CB -0.402 62.742 63.200 -0.093 0.000 0.844 243 S HN 0.478 nan 8.310 nan 0.000 0.459 244 I N 0.952 121.499 120.570 -0.038 0.000 2.353 244 I HA -0.123 4.047 4.170 -0.001 0.000 0.248 244 I C 2.133 178.258 176.117 0.013 0.000 1.119 244 I CA 0.920 62.210 61.300 -0.016 0.000 1.417 244 I CB -0.296 37.703 38.000 -0.001 0.000 1.078 244 I HN 0.315 nan 8.210 nan 0.000 0.421 245 L N 0.210 121.465 121.223 0.054 0.000 2.093 245 L HA -0.226 4.114 4.340 -0.001 0.000 0.208 245 L C 2.025 179.023 176.870 0.214 0.000 1.085 245 L CA 1.226 56.184 54.840 0.197 0.000 0.755 245 L CB -0.601 41.566 42.059 0.179 0.000 0.904 245 L HN 0.201 nan 8.230 nan 0.000 0.435 246 D N 0.228 120.666 120.400 0.063 0.000 2.078 246 D HA -0.185 4.455 4.640 -0.001 0.000 0.193 246 D C 1.845 178.149 176.300 0.007 0.000 0.990 246 D CA 1.603 55.615 54.000 0.020 0.000 0.827 246 D CB -0.361 40.368 40.800 -0.119 0.000 0.975 246 D HN 0.410 nan 8.370 nan 0.000 0.451 247 N N 0.550 119.229 118.700 -0.036 0.000 2.272 247 N HA -0.187 4.552 4.740 -0.001 0.000 0.185 247 N C 1.452 176.908 175.510 -0.090 0.000 1.014 247 N CA 1.202 54.221 53.050 -0.053 0.000 0.870 247 N CB -0.350 38.105 38.487 -0.054 0.000 0.975 247 N HN 0.097 nan 8.380 nan 0.000 0.433 248 E N -0.435 119.683 120.200 -0.137 0.000 2.112 248 E HA 0.067 4.416 4.350 -0.001 0.000 0.190 248 E C -0.083 176.208 176.600 -0.516 0.000 0.979 248 E CA 0.708 56.891 56.400 -0.361 0.000 0.814 248 E CB -0.155 29.239 29.700 -0.510 0.000 0.762 248 E HN 0.460 nan 8.360 nan 0.000 0.460 249 F N 0.324 120.283 119.950 0.016 0.000 2.923 249 F HA 0.447 4.973 4.527 -0.001 0.000 0.314 249 F C -0.373 175.427 175.800 0.000 0.000 1.196 249 F CA -0.381 57.629 58.000 0.017 0.000 1.320 249 F CB 0.079 39.099 39.000 0.034 0.000 0.953 249 F HN -0.149 nan 8.300 nan 0.000 0.505 250 N N 0.000 118.746 118.700 0.076 0.000 1.763 250 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 250 N CA 0.000 53.076 53.050 0.043 0.000 0.885 250 N CB 0.000 38.508 38.487 0.035 0.000 1.341 250 N HN 0.000 nan 8.380 nan 0.000 0.667