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 3cad_1_B DATA FIRST_RESID 138 DATA SEQUENCE GFEKYWFcYG IKcYYFDMDR KTWSGcKQTc QISSLSLLKI DNEDELKFLQ DATA SEQUENCE NLAPSDISWI GFSYDNKKKD WAWIDNGPSK LALNTTKYNI RDGLcMSLSK DATA SEQUENCE TRLDNGDcGK SYIcIcGKRL DKFPH 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 138 G HA2 0.000 nan 3.960 nan 0.000 0.244 138 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 138 G C 0.000 174.890 174.900 -0.016 0.000 0.946 138 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 139 F N -0.509 119.279 119.950 -0.271 0.000 3.523 139 F HA 0.523 5.050 4.527 -0.000 0.000 0.328 139 F C 0.775 176.440 175.800 -0.225 0.000 1.181 139 F CA -0.439 57.398 58.000 -0.272 0.000 0.901 139 F CB 0.949 39.760 39.000 -0.314 0.000 1.586 139 F HN -0.011 nan 8.300 nan 0.000 0.520 140 E N 0.088 120.357 120.200 0.115 0.000 2.182 140 E HA 0.195 4.545 4.350 -0.000 0.000 0.195 140 E C 0.240 176.863 176.600 0.040 0.000 0.933 140 E CA 0.466 56.889 56.400 0.038 0.000 0.940 140 E CB 0.276 29.990 29.700 0.024 0.000 0.945 140 E HN 0.230 nan 8.360 nan 0.000 0.477 141 K N -0.688 119.766 120.400 0.090 0.000 2.533 141 K HA 0.245 4.565 4.320 -0.000 0.000 0.202 141 K C -1.154 175.449 176.600 0.006 0.000 1.096 141 K CA -0.361 55.998 56.287 0.121 0.000 1.056 141 K CB 0.355 33.017 32.500 0.270 0.000 0.890 141 K HN 0.054 nan 8.250 nan 0.000 0.552 142 Y N -0.556 119.712 120.300 -0.053 0.000 2.973 142 Y HA -0.273 4.277 4.550 -0.000 0.000 0.210 142 Y C -0.463 175.049 175.900 -0.646 0.000 1.191 142 Y CA 0.355 58.251 58.100 -0.339 0.000 0.991 142 Y CB -1.763 36.531 38.460 -0.277 0.000 1.231 142 Y HN 0.374 nan 8.280 nan 0.000 0.504 143 W N 3.346 124.280 121.300 -0.611 0.000 1.864 143 W HA 0.427 5.087 4.660 -0.000 0.000 0.425 143 W C -0.050 176.259 176.519 -0.351 0.000 0.791 143 W CA -0.817 56.194 57.345 -0.556 0.000 1.650 143 W CB -0.341 28.920 29.460 -0.331 0.000 1.791 143 W HN 0.158 nan 8.180 nan 0.000 0.266 144 F N 2.127 121.996 119.950 -0.135 0.000 2.620 144 F HA 0.839 5.366 4.527 -0.000 0.000 0.320 144 F C -0.637 175.257 175.800 0.157 0.000 1.069 144 F CA -1.967 56.020 58.000 -0.022 0.000 0.953 144 F CB 0.420 39.205 39.000 -0.359 0.000 1.322 144 F HN -0.163 nan 8.300 nan 0.000 0.479 145 c N 0.495 119.427 118.600 0.553 0.000 3.028 145 c HA 0.880 5.450 4.570 -0.000 0.000 0.338 145 c C -1.268 173.190 174.090 0.613 0.000 1.366 145 c CA -1.045 55.588 56.329 0.507 0.000 1.610 145 c CB 1.550 44.202 42.510 0.237 0.000 2.063 145 c HN 1.013 nan 8.230 nan 0.000 0.463 146 Y N -0.862 119.646 120.300 0.348 0.000 2.598 146 Y HA 0.485 5.035 4.550 -0.000 0.000 0.333 146 Y C 0.416 176.401 175.900 0.141 0.000 1.196 146 Y CA 0.810 59.038 58.100 0.214 0.000 1.145 146 Y CB 0.369 38.957 38.460 0.214 0.000 1.349 146 Y HN 1.504 nan 8.280 nan 0.000 0.469 147 G N 4.037 112.152 108.800 -1.140 0.000 2.648 147 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.357 147 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.357 147 G C 0.812 175.605 174.900 -0.180 0.000 1.342 147 G CA 1.067 45.830 45.100 -0.561 0.000 0.978 147 G HN 1.300 nan 8.290 nan 0.000 0.532 148 I N -0.461 120.055 120.570 -0.090 0.000 3.646 148 I HA 0.305 4.475 4.170 -0.000 0.000 0.301 148 I C 0.818 176.901 176.117 -0.057 0.000 1.276 148 I CA 1.009 62.278 61.300 -0.051 0.000 1.254 148 I CB -0.933 37.045 38.000 -0.036 0.000 1.020 148 I HN 0.121 nan 8.210 nan 0.000 0.473 149 K N 0.924 121.305 120.400 -0.032 0.000 2.324 149 K HA 0.510 4.830 4.320 -0.000 0.000 0.253 149 K C -1.272 175.224 176.600 -0.173 0.000 0.932 149 K CA -0.431 55.771 56.287 -0.140 0.000 0.799 149 K CB 3.041 35.425 32.500 -0.193 0.000 1.154 149 K HN 0.042 nan 8.250 nan 0.000 0.425 150 c N 1.960 120.324 118.600 -0.393 0.000 2.399 150 c HA 0.651 5.221 4.570 -0.000 0.000 0.348 150 c C -0.856 172.844 174.090 -0.651 0.000 1.183 150 c CA -0.590 55.529 56.329 -0.350 0.000 2.023 150 c CB -0.053 42.248 42.510 -0.348 0.000 2.361 150 c HN 0.715 nan 8.230 nan 0.000 0.521 151 Y N -0.517 119.646 120.300 -0.228 0.000 2.571 151 Y HA 0.474 5.024 4.550 -0.000 0.000 0.341 151 Y C -0.613 175.143 175.900 -0.239 0.000 1.076 151 Y CA -0.715 57.261 58.100 -0.207 0.000 1.029 151 Y CB 1.373 39.681 38.460 -0.255 0.000 1.308 151 Y HN 0.691 nan 8.280 nan 0.000 0.461 152 Y N 3.232 123.546 120.300 0.024 0.000 2.441 152 Y HA 0.398 4.948 4.550 -0.000 0.000 0.345 152 Y C -1.590 174.408 175.900 0.162 0.000 1.129 152 Y CA -1.042 57.066 58.100 0.013 0.000 1.333 152 Y CB 0.407 38.796 38.460 -0.118 0.000 1.104 152 Y HN 0.481 nan 8.280 nan 0.000 0.551 153 F N 2.871 122.888 119.950 0.111 0.000 2.443 153 F HA 0.242 4.769 4.527 -0.000 0.000 0.353 153 F C 0.486 176.407 175.800 0.202 0.000 1.101 153 F CA -0.576 57.448 58.000 0.041 0.000 1.226 153 F CB 0.597 39.438 39.000 -0.265 0.000 1.140 153 F HN 0.367 nan 8.300 nan 0.000 0.557 154 D N 4.466 125.033 120.400 0.279 0.000 2.346 154 D HA 0.179 4.819 4.640 -0.000 0.000 0.255 154 D C 0.713 177.116 176.300 0.172 0.000 1.276 154 D CA -0.103 54.045 54.000 0.248 0.000 0.941 154 D CB 0.957 41.883 40.800 0.209 0.000 1.199 154 D HN 0.488 nan 8.370 nan 0.000 0.537 155 M N 0.501 120.211 119.600 0.184 0.000 2.706 155 M HA -0.112 4.368 4.480 -0.000 0.000 0.253 155 M C 0.967 177.338 176.300 0.117 0.000 1.063 155 M CA 0.872 56.255 55.300 0.138 0.000 1.067 155 M CB -0.376 32.306 32.600 0.136 0.000 1.423 155 M HN 0.266 nan 8.290 nan 0.000 0.530 156 D N 2.203 122.675 120.400 0.120 0.000 2.745 156 D HA -0.012 4.628 4.640 -0.000 0.000 0.229 156 D C -0.185 176.167 176.300 0.087 0.000 1.088 156 D CA -0.026 54.032 54.000 0.096 0.000 1.054 156 D CB 0.076 40.932 40.800 0.094 0.000 1.132 156 D HN 0.283 nan 8.370 nan 0.000 0.464 157 R N 1.508 122.061 120.500 0.089 0.000 2.644 157 R HA 0.060 4.400 4.340 -0.000 0.000 0.265 157 R C 0.248 176.611 176.300 0.106 0.000 0.985 157 R CA 0.673 56.832 56.100 0.099 0.000 1.097 157 R CB 0.454 30.803 30.300 0.082 0.000 0.931 157 R HN 0.445 nan 8.270 nan 0.000 0.419 158 K N -0.630 119.868 120.400 0.164 0.000 2.672 158 K HA 0.151 4.471 4.320 -0.000 0.000 0.295 158 K C -0.908 175.862 176.600 0.283 0.000 1.042 158 K CA -0.575 55.808 56.287 0.159 0.000 0.869 158 K CB 2.033 34.596 32.500 0.105 0.000 1.541 158 K HN 0.492 nan 8.250 nan 0.000 0.396 159 T N -0.762 113.870 114.554 0.131 0.000 2.899 159 T HA 0.103 4.453 4.350 -0.000 0.000 0.284 159 T C 0.559 175.128 174.700 -0.218 0.000 1.004 159 T CA -0.091 62.047 62.100 0.063 0.000 1.043 159 T CB 0.346 69.217 68.868 0.004 0.000 1.013 159 T HN 0.563 nan 8.240 nan 0.000 0.518 160 W N 2.702 123.418 121.300 -0.973 0.000 2.304 160 W HA -0.187 4.473 4.660 0.000 0.000 0.315 160 W C 2.536 178.775 176.519 -0.468 0.000 1.233 160 W CA 2.097 58.740 57.345 -1.169 0.000 1.261 160 W CB -0.483 28.294 29.460 -1.138 0.000 1.150 160 W HN 0.627 nan 8.180 nan 0.000 0.494 161 S N -0.240 115.421 115.700 -0.064 0.000 2.515 161 S HA -0.003 4.467 4.470 -0.000 0.000 0.231 161 S C 1.852 176.366 174.600 -0.143 0.000 0.987 161 S CA 0.884 59.042 58.200 -0.070 0.000 0.936 161 S CB -0.723 62.507 63.200 0.050 0.000 0.766 161 S HN 0.474 nan 8.310 nan 0.000 0.528 162 G N 0.831 109.554 108.800 -0.129 0.000 2.505 162 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.214 162 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.214 162 G C 1.634 176.459 174.900 -0.125 0.000 1.237 162 G CA 1.074 46.123 45.100 -0.086 0.000 0.802 162 G HN 0.545 nan 8.290 nan 0.000 0.549 163 c N 0.899 119.415 118.600 -0.140 0.000 2.318 163 c HA -0.195 4.375 4.570 -0.000 0.000 0.272 163 c C 2.899 176.836 174.090 -0.254 0.000 1.156 163 c CA 1.909 58.140 56.329 -0.164 0.000 1.783 163 c CB -0.882 41.519 42.510 -0.182 0.000 2.023 163 c HN 0.732 nan 8.230 nan 0.000 0.437 164 K N 0.225 120.361 120.400 -0.441 0.000 2.020 164 K HA -0.248 4.072 4.320 -0.000 0.000 0.212 164 K C 2.073 178.531 176.600 -0.237 0.000 1.050 164 K CA 2.093 58.120 56.287 -0.434 0.000 0.929 164 K CB -0.447 31.646 32.500 -0.678 0.000 0.714 164 K HN 0.452 nan 8.250 nan 0.000 0.443 165 Q N 0.467 120.154 119.800 -0.187 0.000 1.998 165 Q HA -0.176 4.163 4.340 -0.000 0.000 0.209 165 Q C 2.343 178.275 176.000 -0.114 0.000 1.002 165 Q CA 2.548 58.279 55.803 -0.121 0.000 0.858 165 Q CB -1.140 27.542 28.738 -0.093 0.000 0.932 165 Q HN 0.553 nan 8.270 nan 0.000 0.416 166 T N 1.117 115.604 114.554 -0.112 0.000 2.620 166 T HA -0.243 4.107 4.350 -0.000 0.000 0.267 166 T C 2.086 176.712 174.700 -0.123 0.000 1.044 166 T CA 1.788 63.826 62.100 -0.104 0.000 1.161 166 T CB -0.789 68.023 68.868 -0.094 0.000 0.862 166 T HN 0.369 nan 8.240 nan 0.000 0.438 167 c N 1.080 119.597 118.600 -0.138 0.000 2.409 167 c HA -0.013 4.557 4.570 -0.000 0.000 0.284 167 c C 2.689 176.706 174.090 -0.122 0.000 1.354 167 c CA 0.564 56.808 56.329 -0.141 0.000 1.787 167 c CB -1.070 41.358 42.510 -0.137 0.000 1.900 167 c HN 0.479 nan 8.230 nan 0.000 0.520 168 Q N -0.106 119.628 119.800 -0.109 0.000 2.360 168 Q HA 0.245 4.584 4.340 -0.000 0.000 0.202 168 Q C 1.591 177.548 176.000 -0.073 0.000 0.915 168 Q CA 0.692 56.444 55.803 -0.085 0.000 0.943 168 Q CB -0.360 28.333 28.738 -0.076 0.000 1.064 168 Q HN 0.673 nan 8.270 nan 0.000 0.511 169 I N -0.478 120.044 120.570 -0.081 0.000 2.703 169 I HA -0.095 4.075 4.170 -0.000 0.000 0.259 169 I C 1.064 177.142 176.117 -0.064 0.000 1.151 169 I CA 0.980 62.241 61.300 -0.065 0.000 1.470 169 I CB 0.294 38.255 38.000 -0.065 0.000 1.112 169 I HN 0.099 nan 8.210 nan 0.000 0.437 170 S N -1.010 114.638 115.700 -0.087 0.000 2.582 170 S HA 0.216 4.686 4.470 -0.000 0.000 0.234 170 S C 0.590 175.145 174.600 -0.075 0.000 0.961 170 S CA -0.272 57.879 58.200 -0.082 0.000 0.953 170 S CB 0.247 63.373 63.200 -0.123 0.000 0.800 170 S HN 0.213 nan 8.310 nan 0.000 0.471 171 S N 0.654 116.312 115.700 -0.069 0.000 3.766 171 S HA -0.082 4.388 4.470 -0.000 0.000 0.416 171 S C -0.393 174.162 174.600 -0.074 0.000 0.902 171 S CA 0.438 58.602 58.200 -0.061 0.000 1.283 171 S CB -1.648 61.525 63.200 -0.045 0.000 0.891 171 S HN 0.692 nan 8.310 nan 0.000 0.556 172 L N 0.139 121.310 121.223 -0.087 0.000 2.510 172 L HA 0.801 5.141 4.340 -0.000 0.000 0.252 172 L C 0.047 176.862 176.870 -0.091 0.000 1.091 172 L CA -0.833 53.947 54.840 -0.100 0.000 0.888 172 L CB 2.321 44.304 42.059 -0.128 0.000 1.507 172 L HN 0.426 nan 8.230 nan 0.000 0.407 173 S N -0.249 115.399 115.700 -0.088 0.000 2.671 173 S HA 0.611 5.081 4.470 -0.000 0.000 0.277 173 S C -1.333 173.224 174.600 -0.071 0.000 1.165 173 S CA -0.766 57.389 58.200 -0.075 0.000 0.822 173 S CB 1.790 64.966 63.200 -0.041 0.000 1.150 173 S HN 0.321 nan 8.310 nan 0.000 0.479 174 L N 1.893 123.072 121.223 -0.074 0.000 2.418 174 L HA 0.370 4.710 4.340 -0.000 0.000 0.274 174 L C -0.159 176.756 176.870 0.075 0.000 1.135 174 L CA -0.563 54.244 54.840 -0.054 0.000 0.870 174 L CB -0.159 41.788 42.059 -0.188 0.000 1.154 174 L HN 0.728 nan 8.230 nan 0.000 0.462 175 L N 5.731 127.006 121.223 0.087 0.000 2.706 175 L HA -0.082 4.258 4.340 -0.000 0.000 0.282 175 L C 0.303 177.345 176.870 0.287 0.000 1.219 175 L CA 0.987 55.910 54.840 0.137 0.000 0.935 175 L CB -0.196 41.943 42.059 0.133 0.000 1.204 175 L HN 0.530 nan 8.230 nan 0.000 0.491 176 K N 5.748 126.212 120.400 0.106 0.000 2.263 176 K HA 0.334 4.654 4.320 -0.000 0.000 0.272 176 K C -1.068 175.216 176.600 -0.527 0.000 1.033 176 K CA -0.713 55.351 56.287 -0.371 0.000 0.884 176 K CB 0.779 33.087 32.500 -0.321 0.000 1.107 176 K HN 0.456 nan 8.250 nan 0.000 0.460 177 I N 4.450 124.595 120.570 -0.708 0.000 2.321 177 I HA 0.063 4.233 4.170 -0.000 0.000 0.291 177 I C 1.252 177.101 176.117 -0.448 0.000 0.998 177 I CA -0.178 60.930 61.300 -0.319 0.000 1.227 177 I CB 1.442 39.378 38.000 -0.106 0.000 1.368 177 I HN 0.572 nan 8.210 nan 0.000 0.466 178 D N 4.680 124.926 120.400 -0.257 0.000 2.149 178 D HA -0.053 4.587 4.640 -0.000 0.000 0.201 178 D C -0.016 176.213 176.300 -0.118 0.000 0.972 178 D CA 1.021 54.895 54.000 -0.209 0.000 0.835 178 D CB 0.046 40.765 40.800 -0.135 0.000 0.966 178 D HN 0.691 nan 8.370 nan 0.000 0.476 179 N N -1.102 117.562 118.700 -0.059 0.000 2.859 179 N HA 0.061 4.801 4.740 -0.000 0.000 0.250 179 N C -0.075 175.445 175.510 0.016 0.000 1.341 179 N CA -0.681 52.360 53.050 -0.015 0.000 0.881 179 N CB 1.180 39.663 38.487 -0.006 0.000 1.516 179 N HN -0.322 nan 8.380 nan 0.000 0.503 180 E N -0.105 120.109 120.200 0.023 0.000 2.187 180 E HA -0.296 4.054 4.350 -0.000 0.000 0.199 180 E C 0.016 176.643 176.600 0.044 0.000 1.004 180 E CA 2.047 58.468 56.400 0.034 0.000 0.813 180 E CB -0.311 29.406 29.700 0.028 0.000 0.736 180 E HN 0.622 nan 8.360 nan 0.000 0.468 181 D N 0.793 121.217 120.400 0.040 0.000 2.092 181 D HA -0.201 4.439 4.640 -0.000 0.000 0.193 181 D C 1.878 178.219 176.300 0.070 0.000 0.994 181 D CA 1.447 55.474 54.000 0.045 0.000 0.828 181 D CB -0.132 40.686 40.800 0.030 0.000 0.963 181 D HN 0.216 nan 8.370 nan 0.000 0.450 182 E N 0.085 120.328 120.200 0.073 0.000 2.058 182 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 182 E C 2.125 178.820 176.600 0.158 0.000 0.997 182 E CA 0.627 57.102 56.400 0.126 0.000 0.801 182 E CB -0.171 29.592 29.700 0.105 0.000 0.746 182 E HN 0.234 nan 8.360 nan 0.000 0.450 183 L N 0.913 122.197 121.223 0.101 0.000 1.955 183 L HA -0.258 4.081 4.340 -0.000 0.000 0.213 183 L C 2.344 179.264 176.870 0.084 0.000 1.072 183 L CA 1.860 56.753 54.840 0.089 0.000 0.755 183 L CB -0.313 41.786 42.059 0.067 0.000 0.888 183 L HN 0.126 nan 8.230 nan 0.000 0.432 184 K N -0.822 119.624 120.400 0.078 0.000 2.304 184 K HA -0.283 4.037 4.320 -0.000 0.000 0.204 184 K C 1.866 178.514 176.600 0.080 0.000 1.044 184 K CA 1.862 58.187 56.287 0.063 0.000 0.932 184 K CB -0.557 31.981 32.500 0.063 0.000 0.735 184 K HN 0.331 nan 8.250 nan 0.000 0.468 185 F N 1.219 121.137 119.950 -0.055 0.000 2.335 185 F HA 0.060 4.587 4.527 -0.000 0.000 0.296 185 F C 1.516 177.257 175.800 -0.098 0.000 1.091 185 F CA 0.749 58.687 58.000 -0.103 0.000 1.399 185 F CB 0.120 39.027 39.000 -0.154 0.000 1.067 185 F HN -0.168 nan 8.300 nan 0.000 0.520 186 L N -0.622 120.504 121.223 -0.162 0.000 2.286 186 L HA 0.067 4.407 4.340 -0.000 0.000 0.203 186 L C 2.294 179.084 176.870 -0.135 0.000 1.068 186 L CA 0.489 55.208 54.840 -0.202 0.000 0.811 186 L CB -0.834 41.202 42.059 -0.037 0.000 0.989 186 L HN -0.021 nan 8.230 nan 0.000 0.467 187 Q N 0.098 119.856 119.800 -0.070 0.000 2.364 187 Q HA -0.151 4.188 4.340 -0.000 0.000 0.209 187 Q C 1.825 177.776 176.000 -0.082 0.000 0.977 187 Q CA 0.804 56.574 55.803 -0.055 0.000 0.885 187 Q CB 0.050 28.776 28.738 -0.019 0.000 0.941 187 Q HN 0.413 nan 8.270 nan 0.000 0.464 188 N N 0.081 118.705 118.700 -0.127 0.000 2.093 188 N HA -0.071 4.669 4.740 -0.000 0.000 0.191 188 N C 0.160 175.525 175.510 -0.242 0.000 1.062 188 N CA 1.002 53.950 53.050 -0.170 0.000 0.854 188 N CB 0.162 38.578 38.487 -0.119 0.000 1.043 188 N HN 0.137 nan 8.380 nan 0.000 0.438 189 L N 0.602 121.572 121.223 -0.423 0.000 2.613 189 L HA 0.498 4.838 4.340 -0.000 0.000 0.275 189 L C -0.940 175.719 176.870 -0.350 0.000 1.453 189 L CA -0.176 54.462 54.840 -0.337 0.000 0.725 189 L CB 0.460 42.329 42.059 -0.317 0.000 1.013 189 L HN 0.092 nan 8.230 nan 0.000 0.520 190 A N 1.079 123.745 122.820 -0.256 0.000 2.293 190 A HA 0.780 5.100 4.320 -0.000 0.000 0.302 190 A C -1.711 175.813 177.584 -0.101 0.000 1.119 190 A CA -1.057 50.892 52.037 -0.146 0.000 0.823 190 A CB 0.162 19.178 19.000 0.028 0.000 1.097 190 A HN 0.422 nan 8.150 nan 0.000 0.491 191 P HA -0.095 nan 4.420 nan 0.000 0.217 191 P C 0.328 177.609 177.300 -0.031 0.000 0.876 191 P CA 1.238 64.278 63.100 -0.099 0.000 1.034 191 P CB 0.145 31.698 31.700 -0.246 0.000 0.655 192 S N -2.680 113.019 115.700 -0.002 0.000 2.618 192 S HA 0.359 4.829 4.470 -0.000 0.000 0.277 192 S C -0.458 174.125 174.600 -0.028 0.000 1.138 192 S CA 0.123 58.316 58.200 -0.011 0.000 0.844 192 S CB 1.402 64.604 63.200 0.004 0.000 1.127 192 S HN 0.509 nan 8.310 nan 0.000 0.474 193 D N 0.990 121.357 120.400 -0.055 0.000 4.155 193 D HA -0.318 4.321 4.640 -0.000 0.000 0.308 193 D C 0.081 176.278 176.300 -0.172 0.000 0.633 193 D CA 2.380 56.320 54.000 -0.099 0.000 0.925 193 D CB -1.439 39.312 40.800 -0.081 0.000 0.383 193 D HN 0.530 nan 8.370 nan 0.000 0.318 194 I N -2.461 117.961 120.570 -0.246 0.000 2.646 194 I HA 0.854 5.024 4.170 -0.000 0.000 0.299 194 I C -0.337 175.565 176.117 -0.358 0.000 1.036 194 I CA -1.556 59.472 61.300 -0.453 0.000 1.074 194 I CB 1.864 39.276 38.000 -0.980 0.000 1.258 194 I HN 0.433 nan 8.210 nan 0.000 0.430 195 S N 1.773 117.239 115.700 -0.391 0.000 2.705 195 S HA 0.652 5.122 4.470 -0.000 0.000 0.280 195 S C -1.845 172.625 174.600 -0.217 0.000 1.174 195 S CA -0.718 57.321 58.200 -0.268 0.000 0.823 195 S CB 1.191 64.260 63.200 -0.218 0.000 1.162 195 S HN 0.652 nan 8.310 nan 0.000 0.487 196 W N 1.854 123.209 121.300 0.092 0.000 2.529 196 W HA 0.667 5.326 4.660 -0.001 0.000 0.321 196 W C 0.197 176.789 176.519 0.122 0.000 1.047 196 W CA -0.769 56.695 57.345 0.198 0.000 1.216 196 W CB 0.830 30.394 29.460 0.173 0.000 1.357 196 W HN 0.609 nan 8.180 nan 0.000 0.489 197 I N -0.148 120.735 120.570 0.522 0.000 3.660 197 I HA 0.881 5.051 4.170 -0.000 0.000 0.285 197 I C 0.829 177.265 176.117 0.532 0.000 1.266 197 I CA -1.206 60.339 61.300 0.409 0.000 0.987 197 I CB 1.121 39.353 38.000 0.387 0.000 1.417 197 I HN 0.521 nan 8.210 nan 0.000 0.590 198 G N 1.144 110.282 108.800 0.564 0.000 4.420 198 G HA2 0.420 4.380 3.960 -0.000 0.000 0.299 198 G HA3 0.420 4.380 3.960 -0.000 0.000 0.299 198 G C -1.103 174.242 174.900 0.742 0.000 1.343 198 G CA 0.052 45.519 45.100 0.612 0.000 1.272 198 G HN 0.358 nan 8.290 nan 0.000 0.610 199 F N 2.497 122.625 119.950 0.297 0.000 2.518 199 F HA 0.697 5.223 4.527 -0.000 0.000 0.323 199 F C -0.148 175.725 175.800 0.122 0.000 1.129 199 F CA -1.610 56.309 58.000 -0.135 0.000 0.920 199 F CB 2.266 40.812 39.000 -0.757 0.000 1.160 199 F HN 0.182 nan 8.300 nan 0.000 0.440 200 S N 4.872 120.501 115.700 -0.118 0.000 2.537 200 S HA 0.383 4.853 4.470 -0.000 0.000 0.270 200 S C -1.373 172.963 174.600 -0.441 0.000 1.142 200 S CA -0.827 57.159 58.200 -0.356 0.000 0.870 200 S CB 0.909 63.460 63.200 -1.081 0.000 1.112 200 S HN 0.732 nan 8.310 nan 0.000 0.466 201 Y N 2.302 122.019 120.300 -0.972 0.000 2.497 201 Y HA 0.295 4.845 4.550 -0.000 0.000 0.334 201 Y C 0.019 175.476 175.900 -0.739 0.000 1.199 201 Y CA 0.338 57.625 58.100 -1.355 0.000 1.425 201 Y CB 0.513 37.938 38.460 -1.726 0.000 1.291 201 Y HN 0.832 nan 8.280 nan 0.000 0.562 202 D N 5.616 125.393 120.400 -1.039 0.000 2.593 202 D HA 0.060 4.700 4.640 -0.000 0.000 0.251 202 D C -0.061 175.729 176.300 -0.850 0.000 1.140 202 D CA -0.439 53.110 54.000 -0.751 0.000 0.855 202 D CB 0.993 41.562 40.800 -0.385 0.000 1.267 202 D HN 0.920 nan 8.370 nan 0.000 0.532 203 N N 3.650 121.949 118.700 -0.669 0.000 2.142 203 N HA -0.190 4.550 4.740 -0.000 0.000 0.186 203 N C 1.475 176.804 175.510 -0.302 0.000 1.023 203 N CA 0.086 52.847 53.050 -0.482 0.000 0.852 203 N CB 0.165 38.446 38.487 -0.342 0.000 0.998 203 N HN 0.217 nan 8.380 nan 0.000 0.424 204 K N 2.072 122.328 120.400 -0.240 0.000 1.987 204 K HA -0.196 4.124 4.320 -0.000 0.000 0.216 204 K C 2.148 178.668 176.600 -0.134 0.000 1.051 204 K CA 2.143 58.336 56.287 -0.157 0.000 0.942 204 K CB -0.251 32.178 32.500 -0.119 0.000 0.722 204 K HN 0.488 nan 8.250 nan 0.000 0.444 205 K N 0.255 120.568 120.400 -0.143 0.000 2.044 205 K HA -0.026 4.293 4.320 -0.000 0.000 0.204 205 K C 0.164 176.696 176.600 -0.114 0.000 1.049 205 K CA 0.657 56.885 56.287 -0.098 0.000 0.945 205 K CB 0.065 32.529 32.500 -0.061 0.000 0.724 205 K HN -0.048 nan 8.250 nan 0.000 0.440 206 K N 1.209 121.481 120.400 -0.213 0.000 4.132 206 K HA -0.138 4.182 4.320 -0.000 0.000 0.335 206 K C -1.580 175.018 176.600 -0.004 0.000 1.113 206 K CA 0.836 56.974 56.287 -0.249 0.000 0.999 206 K CB -1.247 31.168 32.500 -0.142 0.000 1.483 206 K HN 0.707 nan 8.250 nan 0.000 0.434 207 D N -1.244 119.155 120.400 -0.002 0.000 2.809 207 D HA 0.471 5.111 4.640 -0.000 0.000 0.336 207 D C -1.075 175.211 176.300 -0.023 0.000 1.367 207 D CA -0.568 53.532 54.000 0.167 0.000 0.815 207 D CB 0.371 41.242 40.800 0.118 0.000 1.381 207 D HN 0.087 nan 8.370 nan 0.000 0.471 208 W N 0.622 121.919 121.300 -0.005 0.000 2.141 208 W HA 0.716 5.375 4.660 -0.001 0.000 0.354 208 W C -0.075 176.219 176.519 -0.376 0.000 1.297 208 W CA -0.037 57.055 57.345 -0.422 0.000 1.380 208 W CB 1.024 29.889 29.460 -0.992 0.000 1.168 208 W HN 0.420 nan 8.180 nan 0.000 0.639 209 A N 0.940 123.554 122.820 -0.342 0.000 2.560 209 A HA 0.418 4.738 4.320 -0.000 0.000 0.300 209 A C -1.515 176.243 177.584 0.291 0.000 1.062 209 A CA -1.179 50.918 52.037 0.101 0.000 0.767 209 A CB -0.323 18.712 19.000 0.059 0.000 1.288 209 A HN 0.656 nan 8.150 nan 0.000 0.396 210 W N 1.649 123.338 121.300 0.648 0.000 1.902 210 W HA 0.338 4.998 4.660 0.000 0.000 0.360 210 W C 1.699 178.409 176.519 0.318 0.000 1.414 210 W CA 0.683 58.346 57.345 0.530 0.000 1.457 210 W CB 0.455 30.105 29.460 0.317 0.000 1.279 210 W HN 0.743 nan 8.180 nan 0.000 0.665 211 I N -0.147 120.764 120.570 0.568 0.000 2.617 211 I HA -0.175 3.995 4.170 -0.000 0.000 0.256 211 I C 1.535 177.792 176.117 0.233 0.000 1.167 211 I CA 2.061 63.576 61.300 0.358 0.000 1.469 211 I CB -0.260 37.919 38.000 0.298 0.000 1.098 211 I HN 0.497 nan 8.210 nan 0.000 0.436 212 D N -0.243 120.277 120.400 0.200 0.000 2.527 212 D HA 0.046 4.685 4.640 -0.000 0.000 0.249 212 D C 0.874 177.252 176.300 0.130 0.000 1.029 212 D CA 0.491 54.568 54.000 0.128 0.000 0.951 212 D CB 0.329 41.179 40.800 0.084 0.000 1.093 212 D HN 0.307 nan 8.370 nan 0.000 0.464 213 N N -1.472 117.317 118.700 0.148 0.000 3.522 213 N HA 0.434 5.174 4.740 -0.000 0.000 0.328 213 N C -1.373 174.257 175.510 0.201 0.000 1.623 213 N CA 0.383 53.525 53.050 0.154 0.000 0.812 213 N CB 1.292 39.839 38.487 0.100 0.000 2.008 213 N HN 0.290 nan 8.380 nan 0.000 0.601 214 G N 1.378 110.285 108.800 0.177 0.000 3.055 214 G HA2 -0.059 3.900 3.960 -0.000 0.000 0.654 214 G HA3 -0.059 3.900 3.960 -0.000 0.000 0.654 214 G C -3.073 171.913 174.900 0.143 0.000 1.134 214 G CA -0.512 44.663 45.100 0.126 0.000 1.049 214 G HN 0.465 nan 8.290 nan 0.000 0.458 215 P HA 0.674 nan 4.420 nan 0.000 0.282 215 P C -0.184 177.108 177.300 -0.013 0.000 1.287 215 P CA -0.482 62.703 63.100 0.142 0.000 0.792 215 P CB 1.482 33.281 31.700 0.164 0.000 1.163 216 S N -0.605 115.076 115.700 -0.031 0.000 2.776 216 S HA 0.187 4.657 4.470 -0.000 0.000 0.284 216 S C 0.177 174.769 174.600 -0.013 0.000 1.160 216 S CA -0.682 57.441 58.200 -0.127 0.000 1.051 216 S CB 0.082 63.045 63.200 -0.394 0.000 1.037 216 S HN 0.206 nan 8.310 nan 0.000 0.485 217 K N 4.115 124.505 120.400 -0.017 0.000 2.701 217 K HA -0.093 4.227 4.320 -0.000 0.000 0.198 217 K C 1.360 177.962 176.600 0.004 0.000 1.018 217 K CA 0.328 56.615 56.287 -0.000 0.000 0.945 217 K CB -0.204 32.289 32.500 -0.011 0.000 0.783 217 K HN 0.499 nan 8.250 nan 0.000 0.490 218 L N -0.557 120.671 121.223 0.009 0.000 2.013 218 L HA -0.101 4.239 4.340 -0.000 0.000 0.204 218 L C 1.479 178.380 176.870 0.051 0.000 1.081 218 L CA 2.449 57.307 54.840 0.032 0.000 0.751 218 L CB -0.221 41.869 42.059 0.051 0.000 0.901 218 L HN 0.320 nan 8.230 nan 0.000 0.440 219 A N -2.618 120.247 122.820 0.076 0.000 2.665 219 A HA 0.129 4.448 4.320 -0.000 0.000 0.166 219 A C 0.676 178.319 177.584 0.099 0.000 1.431 219 A CA 0.332 52.413 52.037 0.074 0.000 1.883 219 A CB -0.180 18.853 19.000 0.055 0.000 1.829 219 A HN 0.135 nan 8.150 nan 0.000 0.825 220 L N 1.302 122.610 121.223 0.141 0.000 3.713 220 L HA -0.183 4.157 4.340 -0.000 0.000 0.499 220 L C -0.091 176.842 176.870 0.106 0.000 1.281 220 L CA 0.719 55.656 54.840 0.161 0.000 0.796 220 L CB -1.280 40.880 42.059 0.169 0.000 1.535 220 L HN 0.724 nan 8.230 nan 0.000 0.851 221 N N -0.036 118.709 118.700 0.074 0.000 2.370 221 N HA -0.037 4.702 4.740 -0.000 0.000 0.198 221 N C 1.595 177.117 175.510 0.021 0.000 1.156 221 N CA 0.720 53.790 53.050 0.033 0.000 0.839 221 N CB 0.279 38.767 38.487 0.002 0.000 0.989 221 N HN 0.792 nan 8.380 nan 0.000 0.468 222 T N -1.961 112.629 114.554 0.059 0.000 2.960 222 T HA -0.327 4.023 4.350 -0.000 0.000 0.253 222 T C 1.745 176.489 174.700 0.073 0.000 1.014 222 T CA 2.303 64.457 62.100 0.091 0.000 1.173 222 T CB -1.260 67.754 68.868 0.243 0.000 0.815 222 T HN 0.192 nan 8.240 nan 0.000 0.502 223 T N 1.374 115.951 114.554 0.039 0.000 2.720 223 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 223 T C 1.795 176.463 174.700 -0.055 0.000 1.037 223 T CA 1.343 63.446 62.100 0.004 0.000 1.144 223 T CB -0.320 68.545 68.868 -0.004 0.000 0.864 223 T HN 0.385 nan 8.240 nan 0.000 0.444 224 K N -0.028 120.302 120.400 -0.116 0.000 2.074 224 K HA -0.080 4.240 4.320 -0.000 0.000 0.209 224 K C 0.089 176.438 176.600 -0.417 0.000 1.048 224 K CA 1.304 57.434 56.287 -0.262 0.000 0.926 224 K CB -0.138 32.197 32.500 -0.275 0.000 0.713 224 K HN 0.398 nan 8.250 nan 0.000 0.444 225 Y N -0.490 119.744 120.300 -0.109 0.000 2.587 225 Y HA 0.330 4.879 4.550 -0.001 0.000 0.337 225 Y C 0.388 176.287 175.900 -0.001 0.000 1.065 225 Y CA -1.345 56.701 58.100 -0.089 0.000 1.126 225 Y CB 1.354 39.714 38.460 -0.168 0.000 1.279 225 Y HN -0.027 nan 8.280 nan 0.000 0.489 226 N N 0.906 119.793 118.700 0.311 0.000 2.265 226 N HA 0.187 4.927 4.740 -0.000 0.000 0.300 226 N C 0.573 176.165 175.510 0.137 0.000 1.148 226 N CA -0.442 52.704 53.050 0.160 0.000 0.772 226 N CB 1.799 40.346 38.487 0.099 0.000 1.434 226 N HN 0.661 nan 8.380 nan 0.000 0.481 227 I N 1.488 122.080 120.570 0.036 0.000 2.286 227 I HA -0.096 4.074 4.170 -0.000 0.000 0.248 227 I C 2.426 178.552 176.117 0.016 0.000 1.115 227 I CA 1.113 62.409 61.300 -0.007 0.000 1.392 227 I CB -0.442 37.497 38.000 -0.101 0.000 1.065 227 I HN 0.639 nan 8.210 nan 0.000 0.418 228 R N 1.133 121.646 120.500 0.021 0.000 2.165 228 R HA -0.302 4.038 4.340 -0.000 0.000 0.254 228 R C 1.746 178.062 176.300 0.026 0.000 1.153 228 R CA 2.578 58.692 56.100 0.024 0.000 0.971 228 R CB -0.650 29.670 30.300 0.034 0.000 0.878 228 R HN 0.509 nan 8.270 nan 0.000 0.449 229 D N -1.170 119.250 120.400 0.034 0.000 2.088 229 D HA 0.037 4.677 4.640 -0.000 0.000 0.191 229 D C 0.875 177.182 176.300 0.012 0.000 0.992 229 D CA 2.109 56.106 54.000 -0.004 0.000 0.831 229 D CB -0.061 40.692 40.800 -0.079 0.000 0.973 229 D HN 0.583 nan 8.370 nan 0.000 0.447 230 G N -2.149 106.678 108.800 0.045 0.000 2.368 230 G HA2 0.180 4.140 3.960 -0.000 0.000 0.302 230 G HA3 0.180 4.140 3.960 -0.000 0.000 0.302 230 G C -1.001 173.956 174.900 0.095 0.000 1.329 230 G CA -0.503 44.627 45.100 0.049 0.000 0.935 230 G HN 0.127 nan 8.290 nan 0.000 0.590 231 L N -1.370 119.854 121.223 0.001 0.000 2.910 231 L HA 0.445 4.785 4.340 -0.000 0.000 0.252 231 L C -0.035 176.757 176.870 -0.131 0.000 1.195 231 L CA -0.304 54.482 54.840 -0.089 0.000 1.003 231 L CB 0.403 42.329 42.059 -0.221 0.000 1.328 231 L HN 0.342 nan 8.230 nan 0.000 0.540 232 c N 1.643 120.227 118.600 -0.027 0.000 2.383 232 c HA 0.543 5.113 4.570 -0.000 0.000 0.330 232 c C 0.372 174.580 174.090 0.197 0.000 1.168 232 c CA -0.747 55.452 56.329 -0.217 0.000 1.374 232 c CB 1.301 43.332 42.510 -0.798 0.000 2.014 232 c HN 0.281 nan 8.230 nan 0.000 0.439 233 M N 2.810 122.549 119.600 0.233 0.000 2.211 233 M HA 0.346 4.826 4.480 -0.000 0.000 0.356 233 M C 0.306 176.821 176.300 0.359 0.000 1.216 233 M CA 0.827 56.238 55.300 0.185 0.000 1.134 233 M CB 1.398 34.071 32.600 0.122 0.000 1.564 233 M HN 0.783 nan 8.290 nan 0.000 0.463 234 S N 3.344 119.173 115.700 0.214 0.000 2.599 234 S HA 0.808 5.277 4.470 -0.000 0.000 0.287 234 S C -1.764 172.812 174.600 -0.039 0.000 1.105 234 S CA -0.721 57.542 58.200 0.106 0.000 0.899 234 S CB 1.623 64.739 63.200 -0.141 0.000 1.100 234 S HN 0.580 nan 8.310 nan 0.000 0.482 235 L N 3.776 124.933 121.223 -0.109 0.000 2.441 235 L HA 0.600 4.940 4.340 -0.000 0.000 0.270 235 L C -0.042 176.723 176.870 -0.176 0.000 0.973 235 L CA -0.207 54.576 54.840 -0.095 0.000 0.842 235 L CB 1.350 43.397 42.059 -0.020 0.000 1.239 235 L HN 0.833 nan 8.230 nan 0.000 0.406 236 S N 3.514 119.109 115.700 -0.175 0.000 2.593 236 S HA 0.195 4.665 4.470 -0.000 0.000 0.269 236 S C 1.038 175.579 174.600 -0.098 0.000 1.334 236 S CA -0.319 57.786 58.200 -0.159 0.000 1.015 236 S CB 0.807 63.920 63.200 -0.145 0.000 0.912 236 S HN 0.721 nan 8.310 nan 0.000 0.541 237 K N 0.664 121.012 120.400 -0.087 0.000 2.280 237 K HA -0.129 4.191 4.320 -0.000 0.000 0.202 237 K C 1.639 178.202 176.600 -0.061 0.000 1.047 237 K CA 1.892 58.140 56.287 -0.066 0.000 0.942 237 K CB -0.986 31.479 32.500 -0.058 0.000 0.739 237 K HN 0.913 nan 8.250 nan 0.000 0.457 238 T N -2.078 112.440 114.554 -0.059 0.000 2.925 238 T HA 0.075 4.425 4.350 -0.000 0.000 0.245 238 T C 1.372 176.048 174.700 -0.040 0.000 1.025 238 T CA 0.011 62.084 62.100 -0.046 0.000 1.149 238 T CB 0.137 68.979 68.868 -0.043 0.000 0.866 238 T HN 0.091 nan 8.240 nan 0.000 0.437 239 R N 0.495 120.968 120.500 -0.046 0.000 3.015 239 R HA 0.735 5.075 4.340 -0.000 0.000 0.258 239 R C -2.163 174.116 176.300 -0.036 0.000 1.172 239 R CA -1.101 54.981 56.100 -0.030 0.000 1.003 239 R CB 0.325 30.612 30.300 -0.022 0.000 1.326 239 R HN 0.433 nan 8.270 nan 0.000 0.449 240 L N -1.569 119.643 121.223 -0.018 0.000 2.469 240 L HA 0.884 5.224 4.340 -0.000 0.000 0.256 240 L C -1.276 175.588 176.870 -0.010 0.000 1.006 240 L CA -0.681 54.143 54.840 -0.027 0.000 0.832 240 L CB 2.290 44.350 42.059 0.002 0.000 1.421 240 L HN 0.641 nan 8.230 nan 0.000 0.410 241 D N -0.556 119.807 120.400 -0.061 0.000 2.653 241 D HA 0.346 4.986 4.640 -0.000 0.000 0.258 241 D C -1.512 174.667 176.300 -0.202 0.000 1.252 241 D CA -0.171 53.738 54.000 -0.151 0.000 0.777 241 D CB 1.621 42.316 40.800 -0.175 0.000 1.339 241 D HN 1.014 nan 8.370 nan 0.000 0.422 242 N N -0.091 118.366 118.700 -0.406 0.000 2.491 242 N HA 0.788 5.528 4.740 -0.000 0.000 0.279 242 N C 0.093 175.539 175.510 -0.107 0.000 1.236 242 N CA -0.488 52.425 53.050 -0.228 0.000 0.982 242 N CB 1.913 40.191 38.487 -0.348 0.000 1.194 242 N HN 0.482 nan 8.380 nan 0.000 0.582 243 G N -1.051 107.804 108.800 0.092 0.000 2.548 243 G HA2 0.129 4.088 3.960 -0.000 0.000 0.301 243 G HA3 0.129 4.088 3.960 -0.000 0.000 0.301 243 G C -2.030 172.993 174.900 0.204 0.000 1.349 243 G CA -0.696 44.521 45.100 0.195 0.000 0.792 243 G HN 0.684 nan 8.290 nan 0.000 0.481 244 D N -0.120 120.411 120.400 0.218 0.000 2.325 244 D HA 0.182 4.822 4.640 -0.000 0.000 0.251 244 D C 1.498 177.919 176.300 0.202 0.000 1.196 244 D CA -0.402 53.681 54.000 0.138 0.000 0.866 244 D CB 1.164 42.021 40.800 0.095 0.000 1.101 244 D HN 0.305 nan 8.370 nan 0.000 0.476 245 c N 3.189 121.760 118.600 -0.047 0.000 2.410 245 c HA -0.050 4.520 4.570 -0.000 0.000 0.281 245 c C 2.549 176.564 174.090 -0.125 0.000 1.318 245 c CA 0.597 56.737 56.329 -0.315 0.000 1.776 245 c CB -1.200 41.097 42.510 -0.354 0.000 1.942 245 c HN 0.806 nan 8.230 nan 0.000 0.508 246 G N 0.490 109.285 108.800 -0.009 0.000 2.421 246 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.216 246 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.216 246 G C 0.784 175.721 174.900 0.061 0.000 1.171 246 G CA 0.383 45.495 45.100 0.020 0.000 0.775 246 G HN 0.433 nan 8.290 nan 0.000 0.543 247 K N 1.695 122.141 120.400 0.076 0.000 2.491 247 K HA 0.087 4.407 4.320 -0.000 0.000 0.279 247 K C -0.144 176.460 176.600 0.006 0.000 1.026 247 K CA 0.266 56.529 56.287 -0.040 0.000 1.070 247 K CB 0.579 33.006 32.500 -0.122 0.000 0.887 247 K HN 0.112 nan 8.250 nan 0.000 0.481 248 S N 3.843 119.430 115.700 -0.187 0.000 2.475 248 S HA 0.434 4.904 4.470 -0.000 0.000 0.281 248 S C -0.534 173.830 174.600 -0.393 0.000 1.198 248 S CA -0.581 57.575 58.200 -0.074 0.000 1.063 248 S CB 0.264 63.478 63.200 0.023 0.000 0.972 248 S HN 0.341 nan 8.310 nan 0.000 0.486 249 Y N 0.730 121.002 120.300 -0.046 0.000 2.944 249 Y HA 0.605 5.155 4.550 -0.000 0.000 0.312 249 Y C 0.103 175.898 175.900 -0.176 0.000 1.417 249 Y CA -1.835 56.044 58.100 -0.369 0.000 1.105 249 Y CB 0.055 38.035 38.460 -0.801 0.000 1.364 249 Y HN 0.571 nan 8.280 nan 0.000 0.540 250 I N 0.485 121.054 120.570 -0.002 0.000 2.529 250 I HA 0.411 4.581 4.170 -0.000 0.000 0.284 250 I C -0.822 175.310 176.117 0.025 0.000 1.082 250 I CA -0.589 60.718 61.300 0.012 0.000 1.406 250 I CB 0.264 38.264 38.000 0.000 0.000 1.405 250 I HN 0.476 nan 8.210 nan 0.000 0.548 251 c N 7.903 126.526 118.600 0.038 0.000 2.373 251 c HA 0.478 5.047 4.570 -0.000 0.000 0.354 251 c C 0.532 174.531 174.090 -0.153 0.000 1.249 251 c CA -0.761 55.563 56.329 -0.009 0.000 1.784 251 c CB -1.579 40.928 42.510 -0.004 0.000 2.408 251 c HN 0.572 nan 8.230 nan 0.000 0.542 252 I N 3.058 123.504 120.570 -0.207 0.000 2.315 252 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 252 I C 0.230 176.280 176.117 -0.113 0.000 1.006 252 I CA 0.074 61.185 61.300 -0.315 0.000 1.265 252 I CB 0.384 38.151 38.000 -0.387 0.000 1.387 252 I HN 0.611 nan 8.210 nan 0.000 0.475 253 c N 4.443 123.009 118.600 -0.056 0.000 2.325 253 c HA 0.923 5.493 4.570 -0.000 0.000 0.370 253 c C 0.937 175.000 174.090 -0.046 0.000 1.217 253 c CA -0.177 56.120 56.329 -0.054 0.000 2.254 253 c CB 1.157 43.619 42.510 -0.081 0.000 2.282 253 c HN 1.006 nan 8.230 nan 0.000 0.564 254 G N 0.586 109.318 108.800 -0.114 0.000 2.682 254 G HA2 0.722 4.682 3.960 -0.000 0.000 0.290 254 G HA3 0.722 4.682 3.960 -0.000 0.000 0.290 254 G C -1.769 172.985 174.900 -0.243 0.000 1.425 254 G CA -0.297 44.649 45.100 -0.257 0.000 0.807 254 G HN 0.690 nan 8.290 nan 0.000 0.482 255 K N -1.213 118.996 120.400 -0.319 0.000 2.735 255 K HA 0.644 4.964 4.320 -0.000 0.000 0.295 255 K C -0.702 175.768 176.600 -0.217 0.000 1.052 255 K CA -0.740 55.417 56.287 -0.216 0.000 0.853 255 K CB 1.626 34.015 32.500 -0.186 0.000 1.535 255 K HN 0.978 nan 8.250 nan 0.000 0.383 256 R N 0.729 121.140 120.500 -0.148 0.000 2.909 256 R HA 0.847 5.187 4.340 -0.000 0.000 0.262 256 R C -1.629 174.628 176.300 -0.073 0.000 1.095 256 R CA -0.498 55.540 56.100 -0.103 0.000 0.965 256 R CB 0.801 31.049 30.300 -0.087 0.000 1.300 256 R HN 0.556 nan 8.270 nan 0.000 0.442 257 L N -1.069 120.129 121.223 -0.043 0.000 3.105 257 L HA -0.015 4.325 4.340 -0.000 0.000 0.261 257 L C -0.152 176.721 176.870 0.005 0.000 0.911 257 L CA -0.004 54.823 54.840 -0.021 0.000 1.082 257 L CB 0.188 42.233 42.059 -0.025 0.000 1.647 257 L HN 0.895 nan 8.230 nan 0.000 0.388 258 D N 0.063 120.472 120.400 0.016 0.000 2.276 258 D HA -0.189 4.451 4.640 -0.000 0.000 0.200 258 D C -0.112 176.220 176.300 0.054 0.000 1.004 258 D CA 2.175 56.194 54.000 0.031 0.000 0.898 258 D CB -0.091 40.721 40.800 0.019 0.000 0.906 258 D HN 0.386 nan 8.370 nan 0.000 0.457 259 K N 0.327 120.760 120.400 0.055 0.000 2.334 259 K HA 0.256 4.576 4.320 -0.000 0.000 0.265 259 K C -0.505 176.175 176.600 0.133 0.000 1.039 259 K CA -0.728 55.612 56.287 0.089 0.000 0.920 259 K CB 0.302 32.844 32.500 0.069 0.000 1.160 259 K HN -0.204 nan 8.250 nan 0.000 0.451 260 F N 5.726 125.696 119.950 0.033 0.000 2.569 260 F HA 0.052 4.578 4.527 -0.000 0.000 0.395 260 F C -1.285 174.559 175.800 0.073 0.000 1.028 260 F CA -1.288 56.740 58.000 0.047 0.000 1.158 260 F CB -0.053 38.971 39.000 0.040 0.000 1.023 260 F HN 0.611 nan 8.300 nan 0.000 0.547 261 P HA -0.164 nan 4.420 nan 0.000 0.271 261 P C -0.234 177.155 177.300 0.147 0.000 1.179 261 P CA 0.751 63.822 63.100 -0.047 0.000 0.766 261 P CB 0.250 31.850 31.700 -0.167 0.000 0.789 262 H N 0.000 119.102 119.070 0.053 0.000 2.539 262 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 262 H CA 0.000 56.092 56.048 0.074 0.000 1.023 262 H CB 0.000 29.810 29.762 0.080 0.000 1.292 262 H HN 0.000 nan 8.280 nan 0.000 0.496