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 3l46_1_A DATA FIRST_RESID 236 DATA SEQUENCE GVPPFQDCIL SFLGFSDEEK TNMEEMTEMQ GGKYLPLGDE RCTHLVVEEN DATA SEQUENCE IVKDLPFEPS KKLYVVKQEW FWGSIQMDAR AGETMYLYEK 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 236 G HA2 0.000 nan 3.960 nan 0.000 0.244 236 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 236 G C 0.000 174.879 174.900 -0.034 0.000 0.946 236 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 237 V N 3.291 123.182 119.914 -0.037 0.000 2.408 237 V HA 0.410 4.529 4.120 -0.000 0.000 0.267 237 V C -1.649 174.404 176.094 -0.068 0.000 1.047 237 V CA -0.885 61.394 62.300 -0.035 0.000 0.937 237 V CB 0.794 32.605 31.823 -0.020 0.000 0.999 237 V HN 0.541 nan 8.190 nan 0.000 0.472 238 P HA 0.227 nan 4.420 nan 0.000 0.272 238 P C -2.223 174.961 177.300 -0.193 0.000 1.230 238 P CA -1.670 61.353 63.100 -0.128 0.000 0.788 238 P CB 0.152 31.798 31.700 -0.090 0.000 0.949 239 P HA -0.096 nan 4.420 nan 0.000 0.216 239 P C 0.397 177.423 177.300 -0.457 0.000 1.150 239 P CA 1.584 64.332 63.100 -0.587 0.000 0.837 239 P CB -0.176 30.880 31.700 -1.074 0.000 0.786 240 F N -1.973 117.915 119.950 -0.103 0.000 2.684 240 F HA 0.296 4.823 4.527 -0.000 0.000 0.298 240 F C 0.947 176.758 175.800 0.018 0.000 1.120 240 F CA -1.307 56.671 58.000 -0.037 0.000 1.332 240 F CB -1.310 37.672 39.000 -0.030 0.000 0.986 240 F HN -0.173 nan 8.300 nan 0.000 0.524 241 Q N 1.539 121.412 119.800 0.122 0.000 2.304 241 Q HA -0.036 4.304 4.340 -0.000 0.000 0.315 241 Q C 0.567 176.648 176.000 0.135 0.000 1.075 241 Q CA 1.079 56.943 55.803 0.101 0.000 0.988 241 Q CB -0.032 28.737 28.738 0.052 0.000 1.146 241 Q HN 0.368 nan 8.270 nan 0.000 0.383 242 D N 0.946 121.419 120.400 0.120 0.000 3.079 242 D HA -0.199 4.440 4.640 -0.000 0.000 0.214 242 D C -0.879 175.518 176.300 0.163 0.000 1.145 242 D CA 0.977 55.048 54.000 0.120 0.000 0.958 242 D CB -1.868 38.997 40.800 0.109 0.000 1.117 242 D HN 0.496 nan 8.370 nan 0.000 0.416 243 C N 0.836 120.254 119.300 0.197 0.000 2.365 243 C HA 0.665 5.124 4.460 -0.000 0.000 0.351 243 C C 1.040 176.125 174.990 0.159 0.000 1.240 243 C CA -0.714 58.444 59.018 0.233 0.000 2.062 243 C CB 0.782 28.652 27.740 0.216 0.000 2.387 243 C HN 0.161 nan 8.230 nan 0.000 0.537 244 I N 4.159 124.823 120.570 0.157 0.000 2.437 244 I HA 0.317 4.487 4.170 -0.000 0.000 0.279 244 I C -0.242 175.910 176.117 0.059 0.000 1.028 244 I CA 0.028 61.378 61.300 0.083 0.000 1.142 244 I CB 0.397 38.424 38.000 0.045 0.000 1.266 244 I HN 0.454 nan 8.210 nan 0.000 0.461 245 L N 5.004 126.227 121.223 -0.001 0.000 2.416 245 L HA 0.647 4.987 4.340 -0.000 0.000 0.262 245 L C 0.392 177.098 176.870 -0.274 0.000 1.093 245 L CA -0.341 54.387 54.840 -0.187 0.000 0.801 245 L CB 1.636 43.496 42.059 -0.333 0.000 1.191 245 L HN 0.659 nan 8.230 nan 0.000 0.459 246 S N -0.438 114.906 115.700 -0.594 0.000 2.596 246 S HA 0.780 5.250 4.470 -0.000 0.000 0.270 246 S C -1.210 172.812 174.600 -0.962 0.000 1.155 246 S CA -0.817 57.078 58.200 -0.510 0.000 0.827 246 S CB 1.835 64.929 63.200 -0.176 0.000 1.130 246 S HN 0.292 nan 8.310 nan 0.000 0.467 247 F N 0.321 120.263 119.950 -0.014 0.000 2.569 247 F HA 0.793 5.320 4.527 -0.000 0.000 0.312 247 F C -0.937 174.954 175.800 0.152 0.000 1.109 247 F CA -0.823 57.200 58.000 0.039 0.000 0.919 247 F CB 2.091 41.014 39.000 -0.130 0.000 1.211 247 F HN 0.643 nan 8.300 nan 0.000 0.446 248 L N 2.039 123.483 121.223 0.369 0.000 2.438 248 L HA 0.832 5.172 4.340 -0.000 0.000 0.270 248 L C 0.054 176.904 176.870 -0.033 0.000 0.972 248 L CA -0.017 54.921 54.840 0.164 0.000 0.831 248 L CB 1.913 44.000 42.059 0.047 0.000 1.273 248 L HN 0.830 nan 8.230 nan 0.000 0.405 249 G N 2.652 111.377 108.800 -0.125 0.000 2.148 249 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.203 249 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.203 249 G C -0.403 174.130 174.900 -0.612 0.000 0.993 249 G CA 0.092 44.958 45.100 -0.391 0.000 0.661 249 G HN 0.427 nan 8.290 nan 0.000 0.518 250 F N 1.592 121.551 119.950 0.014 0.000 2.561 250 F HA 0.723 5.250 4.527 -0.000 0.000 0.321 250 F C 1.026 176.817 175.800 -0.014 0.000 1.065 250 F CA -0.442 57.556 58.000 -0.003 0.000 0.934 250 F CB 1.793 40.773 39.000 -0.034 0.000 1.215 250 F HN 0.241 nan 8.300 nan 0.000 0.471 251 S N -0.322 115.474 115.700 0.159 0.000 2.596 251 S HA 0.032 4.502 4.470 -0.000 0.000 0.260 251 S C 0.786 175.423 174.600 0.062 0.000 1.336 251 S CA -0.219 58.029 58.200 0.081 0.000 0.993 251 S CB 0.804 64.037 63.200 0.055 0.000 0.923 251 S HN 0.772 nan 8.310 nan 0.000 0.567 252 D N 0.901 121.318 120.400 0.028 0.000 2.144 252 D HA -0.076 4.564 4.640 -0.000 0.000 0.199 252 D C 2.321 178.604 176.300 -0.028 0.000 0.984 252 D CA 1.965 55.965 54.000 -0.000 0.000 0.834 252 D CB -0.415 40.385 40.800 -0.000 0.000 0.955 252 D HN 0.821 nan 8.370 nan 0.000 0.465 253 E N 0.628 120.820 120.200 -0.013 0.000 2.051 253 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 253 E C 1.987 178.559 176.600 -0.046 0.000 0.991 253 E CA 1.672 58.057 56.400 -0.025 0.000 0.799 253 E CB -0.963 28.734 29.700 -0.005 0.000 0.748 253 E HN 0.581 nan 8.360 nan 0.000 0.449 254 E N -0.233 119.957 120.200 -0.018 0.000 2.051 254 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 254 E C 2.345 178.801 176.600 -0.240 0.000 0.991 254 E CA 1.402 57.776 56.400 -0.043 0.000 0.799 254 E CB -0.112 29.655 29.700 0.111 0.000 0.748 254 E HN 0.500 nan 8.360 nan 0.000 0.449 255 K N 0.483 120.743 120.400 -0.233 0.000 2.063 255 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 255 K C 2.112 178.412 176.600 -0.500 0.000 1.048 255 K CA 1.797 57.807 56.287 -0.461 0.000 0.928 255 K CB -0.071 32.304 32.500 -0.208 0.000 0.713 255 K HN 0.017 nan 8.250 nan 0.000 0.442 256 T N 0.849 115.228 114.554 -0.292 0.000 2.720 256 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 256 T C 1.604 176.148 174.700 -0.260 0.000 1.037 256 T CA 1.745 63.692 62.100 -0.256 0.000 1.144 256 T CB -0.493 68.293 68.868 -0.136 0.000 0.864 256 T HN 0.391 nan 8.240 nan 0.000 0.444 257 N N 0.794 119.371 118.700 -0.205 0.000 2.104 257 N HA -0.033 4.706 4.740 -0.000 0.000 0.190 257 N C 1.799 177.194 175.510 -0.192 0.000 1.024 257 N CA 1.459 54.431 53.050 -0.129 0.000 0.853 257 N CB -0.271 38.194 38.487 -0.036 0.000 1.008 257 N HN 0.389 nan 8.380 nan 0.000 0.424 258 M N -0.171 119.154 119.600 -0.458 0.000 2.254 258 M HA -0.052 4.428 4.480 -0.000 0.000 0.265 258 M C 1.793 177.723 176.300 -0.616 0.000 1.066 258 M CA 1.141 56.011 55.300 -0.716 0.000 1.123 258 M CB -0.165 31.454 32.600 -1.635 0.000 1.388 258 M HN 0.190 nan 8.290 nan 0.000 0.425 259 E N 0.543 120.309 120.200 -0.724 0.000 2.077 259 E HA -0.193 4.156 4.350 -0.000 0.000 0.193 259 E C 1.882 178.333 176.600 -0.249 0.000 0.989 259 E CA 1.227 57.214 56.400 -0.688 0.000 0.800 259 E CB -0.087 28.846 29.700 -1.279 0.000 0.746 259 E HN 0.555 nan 8.360 nan 0.000 0.452 260 E N 0.286 120.382 120.200 -0.173 0.000 2.077 260 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 260 E C 1.987 178.622 176.600 0.059 0.000 0.989 260 E CA 1.037 57.433 56.400 -0.006 0.000 0.800 260 E CB -0.079 29.611 29.700 -0.016 0.000 0.746 260 E HN 0.118 nan 8.360 nan 0.000 0.452 261 M N 0.715 120.353 119.600 0.064 0.000 2.159 261 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 261 M C 2.034 178.456 176.300 0.203 0.000 1.063 261 M CA 1.664 57.041 55.300 0.128 0.000 1.110 261 M CB -0.396 32.306 32.600 0.170 0.000 1.374 261 M HN -0.070 nan 8.290 nan 0.000 0.411 262 T N 0.577 115.298 114.554 0.278 0.000 2.684 262 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 262 T C 1.659 176.554 174.700 0.324 0.000 1.036 262 T CA 1.970 64.290 62.100 0.367 0.000 1.148 262 T CB -0.336 68.735 68.868 0.338 0.000 0.863 262 T HN 0.540 nan 8.240 nan 0.000 0.436 263 E N 0.636 120.995 120.200 0.265 0.000 2.106 263 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 263 E C 2.194 178.874 176.600 0.133 0.000 0.984 263 E CA 0.811 57.331 56.400 0.199 0.000 0.806 263 E CB -0.264 29.557 29.700 0.202 0.000 0.750 263 E HN 0.462 nan 8.360 nan 0.000 0.458 264 M N 0.664 120.332 119.600 0.112 0.000 2.108 264 M HA -0.204 4.276 4.480 -0.000 0.000 0.261 264 M C 1.239 177.557 176.300 0.030 0.000 1.066 264 M CA 1.516 56.851 55.300 0.059 0.000 1.107 264 M CB 0.245 32.871 32.600 0.043 0.000 1.356 264 M HN -0.079 nan 8.290 nan 0.000 0.406 265 Q N -0.135 119.692 119.800 0.046 0.000 2.247 265 Q HA 0.203 4.542 4.340 -0.000 0.000 0.205 265 Q C 0.974 176.969 176.000 -0.008 0.000 0.896 265 Q CA 0.775 56.538 55.803 -0.067 0.000 0.950 265 Q CB 0.459 29.040 28.738 -0.261 0.000 1.054 265 Q HN 0.839 nan 8.270 nan 0.000 0.482 266 G N -0.316 108.531 108.800 0.078 0.000 2.175 266 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 266 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 266 G C 0.438 175.425 174.900 0.144 0.000 0.982 266 G CA -0.102 45.045 45.100 0.077 0.000 0.641 266 G HN 0.595 nan 8.290 nan 0.000 0.527 267 G N -0.794 108.150 108.800 0.240 0.000 2.642 267 G HA2 0.707 4.666 3.960 -0.000 0.000 0.291 267 G HA3 0.707 4.666 3.960 -0.000 0.000 0.291 267 G C -0.316 174.681 174.900 0.161 0.000 1.345 267 G CA -0.548 44.688 45.100 0.227 0.000 1.043 267 G HN 0.379 nan 8.290 nan 0.000 0.528 268 K N -1.170 119.303 120.400 0.122 0.000 2.400 268 K HA 0.539 4.859 4.320 -0.000 0.000 0.246 268 K C -1.648 175.016 176.600 0.106 0.000 0.995 268 K CA -0.686 55.624 56.287 0.039 0.000 0.840 268 K CB 2.433 34.917 32.500 -0.027 0.000 1.293 268 K HN 0.652 nan 8.250 nan 0.000 0.445 269 Y N -1.081 119.250 120.300 0.052 0.000 2.553 269 Y HA 0.767 5.317 4.550 -0.000 0.000 0.347 269 Y C -1.280 174.635 175.900 0.026 0.000 1.019 269 Y CA -1.237 56.893 58.100 0.050 0.000 1.032 269 Y CB 1.198 39.746 38.460 0.147 0.000 1.284 269 Y HN 0.341 nan 8.280 nan 0.000 0.466 270 L N 1.789 123.113 121.223 0.169 0.000 2.403 270 L HA 0.653 4.993 4.340 -0.000 0.000 0.253 270 L C -2.620 174.312 176.870 0.103 0.000 1.045 270 L CA -2.442 52.444 54.840 0.078 0.000 0.845 270 L CB 3.012 45.064 42.059 -0.013 0.000 1.447 270 L HN 0.452 nan 8.230 nan 0.000 0.411 271 P HA 0.102 nan 4.420 nan 0.000 0.272 271 P C -0.771 176.497 177.300 -0.053 0.000 1.230 271 P CA -0.488 62.628 63.100 0.026 0.000 0.788 271 P CB 0.439 32.141 31.700 0.002 0.000 0.949 272 L N 1.958 123.151 121.223 -0.050 0.000 2.584 272 L HA 0.256 4.596 4.340 -0.000 0.000 0.272 272 L C 1.334 177.995 176.870 -0.348 0.000 1.195 272 L CA 1.885 56.657 54.840 -0.113 0.000 0.920 272 L CB -1.211 40.849 42.059 0.001 0.000 1.173 272 L HN 0.773 nan 8.230 nan 0.000 0.489 273 G N 2.549 110.896 108.800 -0.754 0.000 2.175 273 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 273 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 273 G C 0.250 174.755 174.900 -0.659 0.000 0.982 273 G CA 0.168 44.435 45.100 -1.388 0.000 0.641 273 G HN 0.831 nan 8.290 nan 0.000 0.527 274 D N 0.802 120.985 120.400 -0.362 0.000 2.450 274 D HA 0.308 4.947 4.640 -0.000 0.000 0.247 274 D C 1.358 177.557 176.300 -0.168 0.000 1.162 274 D CA 0.688 54.567 54.000 -0.201 0.000 0.879 274 D CB 0.974 41.700 40.800 -0.123 0.000 1.163 274 D HN 0.191 nan 8.370 nan 0.000 0.472 275 E N 4.004 124.131 120.200 -0.121 0.000 2.333 275 E HA -0.160 4.190 4.350 -0.000 0.000 0.198 275 E C 1.765 178.332 176.600 -0.055 0.000 1.007 275 E CA 1.020 57.375 56.400 -0.075 0.000 0.845 275 E CB -0.076 29.594 29.700 -0.050 0.000 0.766 275 E HN 0.562 nan 8.360 nan 0.000 0.507 276 R N -0.727 119.740 120.500 -0.055 0.000 2.235 276 R HA 0.131 4.471 4.340 -0.000 0.000 0.213 276 R C 1.122 177.404 176.300 -0.029 0.000 1.059 276 R CA 0.506 56.584 56.100 -0.037 0.000 0.997 276 R CB -0.585 29.695 30.300 -0.034 0.000 0.884 276 R HN 0.283 nan 8.270 nan 0.000 0.462 277 C N 1.145 120.419 119.300 -0.042 0.000 2.657 277 C HA 0.011 4.471 4.460 -0.000 0.000 0.420 277 C C 2.278 177.255 174.990 -0.022 0.000 1.323 277 C CA -0.003 58.999 59.018 -0.027 0.000 1.894 277 C CB 0.960 28.671 27.740 -0.049 0.000 2.681 277 C HN 0.553 nan 8.230 nan 0.000 0.613 278 T N -0.731 113.838 114.554 0.025 0.000 3.044 278 T HA 0.072 4.422 4.350 -0.000 0.000 0.255 278 T C 0.239 174.806 174.700 -0.222 0.000 1.073 278 T CA 0.826 62.913 62.100 -0.022 0.000 1.125 278 T CB -0.072 68.891 68.868 0.158 0.000 0.908 278 T HN 0.811 nan 8.240 nan 0.000 0.480 279 H N -0.232 118.797 119.070 -0.068 0.000 2.851 279 H HA 0.719 5.275 4.556 -0.000 0.000 0.372 279 H C -1.624 173.593 175.328 -0.185 0.000 1.158 279 H CA -1.067 54.888 56.048 -0.154 0.000 1.159 279 H CB 1.864 31.440 29.762 -0.309 0.000 1.757 279 H HN 0.137 nan 8.280 nan 0.000 0.546 280 L N 2.776 123.964 121.223 -0.058 0.000 2.343 280 L HA 0.531 4.871 4.340 -0.000 0.000 0.278 280 L C -1.431 175.377 176.870 -0.103 0.000 0.996 280 L CA -0.664 54.119 54.840 -0.095 0.000 0.831 280 L CB 1.291 43.364 42.059 0.024 0.000 1.232 280 L HN 0.483 nan 8.230 nan 0.000 0.413 281 V N 5.941 125.742 119.914 -0.189 0.000 2.383 281 V HA 0.561 4.681 4.120 -0.000 0.000 0.275 281 V C 0.002 176.203 176.094 0.179 0.000 1.036 281 V CA -0.449 61.846 62.300 -0.009 0.000 0.889 281 V CB 1.441 33.220 31.823 -0.074 0.000 0.985 281 V HN 0.651 nan 8.190 nan 0.000 0.459 282 V N 2.095 122.100 119.914 0.153 0.000 2.715 282 V HA 0.744 4.864 4.120 -0.000 0.000 0.310 282 V C -0.256 175.858 176.094 0.035 0.000 1.054 282 V CA -0.887 61.428 62.300 0.025 0.000 0.928 282 V CB 1.948 33.577 31.823 -0.323 0.000 1.007 282 V HN 0.818 nan 8.190 nan 0.000 0.437 283 E N 3.782 123.791 120.200 -0.317 0.000 1.941 283 E HA 0.180 4.529 4.350 -0.000 0.000 0.275 283 E C 1.128 177.633 176.600 -0.158 0.000 1.113 283 E CA 0.029 56.233 56.400 -0.326 0.000 0.878 283 E CB 0.747 29.991 29.700 -0.759 0.000 1.070 283 E HN 0.839 nan 8.360 nan 0.000 0.399 284 E N 4.105 124.309 120.200 0.007 0.000 2.409 284 E HA -0.202 4.148 4.350 -0.000 0.000 0.198 284 E C 0.129 176.785 176.600 0.093 0.000 1.024 284 E CA 0.561 57.031 56.400 0.116 0.000 0.861 284 E CB -0.087 29.789 29.700 0.294 0.000 0.788 284 E HN 0.455 nan 8.360 nan 0.000 0.521 285 N N 0.715 119.436 118.700 0.035 0.000 2.494 285 N HA -0.007 4.733 4.740 -0.000 0.000 0.182 285 N C 1.783 177.289 175.510 -0.007 0.000 1.076 285 N CA 0.709 53.774 53.050 0.024 0.000 0.908 285 N CB 0.320 38.818 38.487 0.018 0.000 0.967 285 N HN 0.371 nan 8.380 nan 0.000 0.449 286 I N -0.139 120.402 120.570 -0.049 0.000 3.616 286 I HA 0.051 4.221 4.170 -0.000 0.000 0.296 286 I C -0.227 175.861 176.117 -0.050 0.000 1.226 286 I CA 0.285 61.545 61.300 -0.066 0.000 1.394 286 I CB 0.679 38.601 38.000 -0.130 0.000 1.171 286 I HN -0.314 nan 8.210 nan 0.000 0.442 287 V N 3.554 123.432 119.914 -0.060 0.000 2.407 287 V HA 0.168 4.288 4.120 -0.000 0.000 0.278 287 V C 0.781 176.923 176.094 0.080 0.000 1.037 287 V CA -0.283 61.980 62.300 -0.062 0.000 0.900 287 V CB 1.191 32.868 31.823 -0.244 0.000 0.983 287 V HN 0.361 nan 8.190 nan 0.000 0.459 288 K N 1.631 122.081 120.400 0.083 0.000 2.360 288 K HA 0.379 4.699 4.320 -0.000 0.000 0.196 288 K C -0.067 176.626 176.600 0.154 0.000 1.049 288 K CA -0.102 56.265 56.287 0.135 0.000 1.049 288 K CB 0.855 33.394 32.500 0.065 0.000 0.881 288 K HN 0.575 nan 8.250 nan 0.000 0.542 289 D N 0.103 120.570 120.400 0.113 0.000 2.671 289 D HA 0.347 4.987 4.640 -0.000 0.000 0.273 289 D C -1.544 174.761 176.300 0.009 0.000 1.264 289 D CA -0.659 53.392 54.000 0.085 0.000 0.788 289 D CB 1.450 42.268 40.800 0.031 0.000 1.324 289 D HN 0.028 nan 8.370 nan 0.000 0.424 290 L N 1.748 122.940 121.223 -0.052 0.000 2.325 290 L HA 0.491 4.831 4.340 -0.000 0.000 0.279 290 L C -1.307 175.482 176.870 -0.135 0.000 1.054 290 L CA -1.475 53.263 54.840 -0.170 0.000 0.804 290 L CB 1.550 43.372 42.059 -0.395 0.000 1.200 290 L HN 0.341 nan 8.230 nan 0.000 0.436 291 P HA 0.093 nan 4.420 nan 0.000 0.257 291 P C -0.717 176.695 177.300 0.187 0.000 1.325 291 P CA 0.320 63.468 63.100 0.079 0.000 0.850 291 P CB -0.138 31.642 31.700 0.133 0.000 1.324 292 F N -3.711 116.235 119.950 -0.006 0.000 2.745 292 F HA 0.580 5.107 4.527 -0.000 0.000 0.316 292 F C -1.196 174.598 175.800 -0.009 0.000 1.155 292 F CA -1.648 56.347 58.000 -0.009 0.000 0.937 292 F CB 0.907 39.899 39.000 -0.013 0.000 1.361 292 F HN -0.359 nan 8.300 nan 0.000 0.472 293 E N 2.212 122.452 120.200 0.066 0.000 2.130 293 E HA 0.491 4.840 4.350 -0.000 0.000 0.284 293 E C -2.718 173.917 176.600 0.058 0.000 1.018 293 E CA -2.092 54.286 56.400 -0.037 0.000 0.817 293 E CB 0.723 30.434 29.700 0.019 0.000 1.078 293 E HN 0.526 nan 8.360 nan 0.000 0.396 294 P HA 0.119 nan 4.420 nan 0.000 0.268 294 P C -0.128 177.202 177.300 0.049 0.000 1.205 294 P CA -0.124 62.999 63.100 0.039 0.000 0.771 294 P CB 0.664 32.309 31.700 -0.091 0.000 0.858 295 S N 0.781 116.524 115.700 0.071 0.000 2.580 295 S HA 0.246 4.716 4.470 -0.000 0.000 0.266 295 S C 1.611 176.177 174.600 -0.057 0.000 1.354 295 S CA 0.317 58.517 58.200 -0.001 0.000 1.008 295 S CB 0.193 63.386 63.200 -0.013 0.000 0.898 295 S HN 0.543 nan 8.310 nan 0.000 0.555 296 K N 1.668 122.026 120.400 -0.070 0.000 2.147 296 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 296 K C 2.065 178.561 176.600 -0.174 0.000 1.049 296 K CA 1.861 58.087 56.287 -0.102 0.000 0.936 296 K CB -1.216 31.236 32.500 -0.080 0.000 0.722 296 K HN 0.934 nan 8.250 nan 0.000 0.446 297 K N -0.288 120.006 120.400 -0.176 0.000 2.217 297 K HA 0.027 4.347 4.320 -0.000 0.000 0.202 297 K C 0.868 177.214 176.600 -0.423 0.000 1.051 297 K CA 0.122 56.248 56.287 -0.268 0.000 0.952 297 K CB -0.550 31.846 32.500 -0.174 0.000 0.736 297 K HN 0.216 nan 8.250 nan 0.000 0.453 298 L N 2.740 123.791 121.223 -0.286 0.000 2.513 298 L HA 0.013 4.352 4.340 -0.000 0.000 0.272 298 L C -0.957 175.693 176.870 -0.368 0.000 1.187 298 L CA 0.232 54.912 54.840 -0.267 0.000 0.895 298 L CB -0.168 41.840 42.059 -0.085 0.000 1.147 298 L HN 0.069 nan 8.230 nan 0.000 0.483 299 Y N 4.527 124.639 120.300 -0.313 0.000 2.383 299 Y HA 0.384 4.934 4.550 -0.000 0.000 0.344 299 Y C 0.090 175.850 175.900 -0.232 0.000 0.986 299 Y CA -0.551 57.362 58.100 -0.313 0.000 1.175 299 Y CB 1.100 39.240 38.460 -0.532 0.000 1.152 299 Y HN 0.245 nan 8.280 nan 0.000 0.511 300 V N 5.996 125.930 119.914 0.033 0.000 2.318 300 V HA 0.444 4.564 4.120 -0.000 0.000 0.271 300 V C -0.264 175.894 176.094 0.107 0.000 1.030 300 V CA -0.751 61.577 62.300 0.047 0.000 0.844 300 V CB 0.623 32.486 31.823 0.068 0.000 1.015 300 V HN 0.561 nan 8.190 nan 0.000 0.460 301 V N 2.252 122.207 119.914 0.069 0.000 2.769 301 V HA 0.652 4.772 4.120 -0.000 0.000 0.312 301 V C -0.103 176.127 176.094 0.226 0.000 1.061 301 V CA -1.314 61.064 62.300 0.131 0.000 0.931 301 V CB 1.699 33.494 31.823 -0.047 0.000 1.010 301 V HN 0.690 nan 8.190 nan 0.000 0.433 302 K N 1.459 122.053 120.400 0.322 0.000 2.276 302 K HA 0.119 4.439 4.320 -0.000 0.000 0.259 302 K C 1.074 177.891 176.600 0.362 0.000 1.001 302 K CA 0.066 56.554 56.287 0.336 0.000 0.927 302 K CB 0.603 33.321 32.500 0.364 0.000 0.969 302 K HN 0.884 nan 8.250 nan 0.000 0.490 303 Q N 1.592 121.616 119.800 0.372 0.000 2.197 303 Q HA -0.269 4.071 4.340 -0.000 0.000 0.207 303 Q C 1.745 178.018 176.000 0.454 0.000 0.984 303 Q CA 1.709 57.783 55.803 0.452 0.000 0.869 303 Q CB 0.109 29.173 28.738 0.543 0.000 0.906 303 Q HN 0.617 nan 8.270 nan 0.000 0.426 304 E N -0.597 119.825 120.200 0.369 0.000 2.160 304 E HA -0.231 4.118 4.350 -0.000 0.000 0.195 304 E C 1.498 178.073 176.600 -0.041 0.000 0.991 304 E CA 1.217 57.765 56.400 0.247 0.000 0.810 304 E CB -0.305 29.552 29.700 0.261 0.000 0.742 304 E HN 0.577 nan 8.360 nan 0.000 0.466 305 W N 0.249 121.364 121.300 -0.309 0.000 2.342 305 W HA -0.245 4.415 4.660 -0.000 0.000 0.297 305 W C 1.785 178.230 176.519 -0.123 0.000 1.213 305 W CA 1.792 58.839 57.345 -0.496 0.000 1.251 305 W CB -0.488 28.854 29.460 -0.196 0.000 1.136 305 W HN 0.167 nan 8.180 nan 0.000 0.526 306 F N -0.454 119.442 119.950 -0.090 0.000 2.074 306 F HA -0.090 4.437 4.527 -0.000 0.000 0.293 306 F C 1.771 177.362 175.800 -0.348 0.000 1.116 306 F CA 2.341 60.149 58.000 -0.320 0.000 1.212 306 F CB -1.082 37.727 39.000 -0.318 0.000 0.998 306 F HN -0.150 nan 8.300 nan 0.000 0.471 307 W N 0.367 121.711 121.300 0.075 0.000 2.436 307 W HA 0.081 4.741 4.660 -0.000 0.000 0.284 307 W C 2.611 179.015 176.519 -0.192 0.000 1.225 307 W CA 0.931 58.234 57.345 -0.070 0.000 1.271 307 W CB -1.160 28.347 29.460 0.079 0.000 1.114 307 W HN 0.144 nan 8.180 nan 0.000 0.559 308 G N -0.065 108.712 108.800 -0.037 0.000 2.418 308 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.217 308 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.217 308 G C 1.595 176.328 174.900 -0.278 0.000 1.158 308 G CA 1.380 46.393 45.100 -0.144 0.000 0.771 308 G HN 0.185 nan 8.290 nan 0.000 0.545 309 S N 0.522 115.918 115.700 -0.507 0.000 2.370 309 S HA -0.078 4.392 4.470 -0.000 0.000 0.226 309 S C 2.272 176.547 174.600 -0.542 0.000 1.033 309 S CA 1.034 58.871 58.200 -0.605 0.000 1.011 309 S CB -0.223 62.416 63.200 -0.935 0.000 0.852 309 S HN 0.396 nan 8.310 nan 0.000 0.457 310 I N 1.343 121.599 120.570 -0.525 0.000 2.202 310 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 310 I C 2.805 178.787 176.117 -0.224 0.000 1.091 310 I CA 1.359 62.413 61.300 -0.410 0.000 1.368 310 I CB -0.401 37.404 38.000 -0.324 0.000 1.058 310 I HN 0.352 nan 8.210 nan 0.000 0.410 311 Q N 0.998 120.716 119.800 -0.138 0.000 2.096 311 Q HA -0.227 4.112 4.340 -0.000 0.000 0.204 311 Q C 2.206 178.145 176.000 -0.101 0.000 0.982 311 Q CA 1.778 57.533 55.803 -0.081 0.000 0.850 311 Q CB -0.037 28.681 28.738 -0.033 0.000 0.901 311 Q HN 0.471 nan 8.270 nan 0.000 0.422 312 M N -0.003 119.516 119.600 -0.134 0.000 2.558 312 M HA -0.013 4.467 4.480 -0.000 0.000 0.255 312 M C 0.065 176.281 176.300 -0.140 0.000 1.113 312 M CA 0.631 55.861 55.300 -0.116 0.000 1.097 312 M CB 0.321 32.853 32.600 -0.112 0.000 1.426 312 M HN 0.134 nan 8.290 nan 0.000 0.488 313 D N 1.089 121.374 120.400 -0.193 0.000 2.708 313 D HA -0.159 4.481 4.640 -0.000 0.000 0.236 313 D C -0.810 175.366 176.300 -0.207 0.000 1.146 313 D CA 0.918 54.792 54.000 -0.210 0.000 0.662 313 D CB -0.468 40.246 40.800 -0.145 0.000 1.059 313 D HN 0.506 nan 8.370 nan 0.000 0.428 314 A N 0.323 122.992 122.820 -0.252 0.000 2.594 314 A HA 0.622 4.942 4.320 -0.000 0.000 0.296 314 A C -0.294 177.138 177.584 -0.254 0.000 1.061 314 A CA -0.484 51.432 52.037 -0.200 0.000 0.689 314 A CB 1.204 20.136 19.000 -0.113 0.000 1.280 314 A HN 0.236 nan 8.150 nan 0.000 0.406 315 R N 1.401 121.795 120.500 -0.176 0.000 2.446 315 R HA 0.407 4.747 4.340 -0.000 0.000 0.314 315 R C 0.484 176.769 176.300 -0.026 0.000 1.003 315 R CA 0.596 56.630 56.100 -0.110 0.000 1.018 315 R CB 0.229 30.576 30.300 0.078 0.000 0.945 315 R HN 1.089 nan 8.270 nan 0.000 0.419 316 A N 3.455 126.198 122.820 -0.130 0.000 2.386 316 A HA 0.314 4.634 4.320 -0.000 0.000 0.248 316 A C 0.423 178.264 177.584 0.429 0.000 1.082 316 A CA 0.034 52.115 52.037 0.075 0.000 0.789 316 A CB 0.594 19.529 19.000 -0.107 0.000 1.025 316 A HN 0.889 nan 8.150 nan 0.000 0.490 317 G N 0.743 109.771 108.800 0.380 0.000 2.346 317 G HA2 0.364 4.324 3.960 -0.000 0.000 0.275 317 G HA3 0.364 4.324 3.960 -0.000 0.000 0.275 317 G C 0.336 175.475 174.900 0.398 0.000 1.190 317 G CA -0.051 45.231 45.100 0.304 0.000 1.015 317 G HN 0.821 nan 8.290 nan 0.000 0.441 318 E N 1.166 121.456 120.200 0.149 0.000 2.118 318 E HA -0.173 4.176 4.350 -0.000 0.000 0.195 318 E C 2.764 179.388 176.600 0.040 0.000 0.992 318 E CA 1.900 58.236 56.400 -0.107 0.000 0.804 318 E CB -0.096 29.094 29.700 -0.851 0.000 0.741 318 E HN 0.659 nan 8.360 nan 0.000 0.458 319 T N -1.432 113.133 114.554 0.018 0.000 3.051 319 T HA -0.074 4.276 4.350 -0.000 0.000 0.269 319 T C 1.438 176.140 174.700 0.003 0.000 1.127 319 T CA 0.698 62.825 62.100 0.045 0.000 1.107 319 T CB -0.029 68.870 68.868 0.052 0.000 0.898 319 T HN -0.007 nan 8.240 nan 0.000 0.517 320 M N -0.012 119.558 119.600 -0.050 0.000 2.561 320 M HA 0.268 4.748 4.480 -0.000 0.000 0.238 320 M C 0.088 176.084 176.300 -0.506 0.000 1.131 320 M CA 0.515 55.628 55.300 -0.312 0.000 1.046 320 M CB -0.604 31.719 32.600 -0.461 0.000 1.532 320 M HN 0.406 nan 8.290 nan 0.000 0.497 321 Y N -0.484 119.895 120.300 0.130 0.000 2.768 321 Y HA 0.389 4.939 4.550 -0.000 0.000 0.249 321 Y C 0.248 176.229 175.900 0.136 0.000 1.146 321 Y CA -0.717 57.483 58.100 0.168 0.000 1.171 321 Y CB 0.233 38.864 38.460 0.284 0.000 1.249 321 Y HN -0.067 nan 8.280 nan 0.000 0.567 322 L N 1.134 122.464 121.223 0.177 0.000 2.490 322 L HA -0.046 4.294 4.340 -0.000 0.000 0.274 322 L C 0.244 177.214 176.870 0.167 0.000 1.201 322 L CA -0.170 54.761 54.840 0.152 0.000 0.869 322 L CB 0.227 42.341 42.059 0.091 0.000 1.123 322 L HN 0.264 nan 8.230 nan 0.000 0.484 323 Y N 3.650 123.995 120.300 0.075 0.000 2.511 323 Y HA 0.096 4.646 4.550 -0.000 0.000 0.332 323 Y C 0.048 175.964 175.900 0.027 0.000 1.177 323 Y CA -0.107 58.027 58.100 0.057 0.000 1.422 323 Y CB 0.454 38.939 38.460 0.042 0.000 1.271 323 Y HN 0.513 nan 8.280 nan 0.000 0.550 324 E N 4.239 123.980 120.200 -0.764 0.000 2.238 324 E HA 0.587 4.937 4.350 -0.000 0.000 0.267 324 E C -0.426 175.688 176.600 -0.810 0.000 0.887 324 E CA -0.361 55.671 56.400 -0.615 0.000 0.769 324 E CB 1.568 31.108 29.700 -0.266 0.000 1.187 324 E HN 0.916 nan 8.360 nan 0.000 0.416 325 K N 0.000 120.118 120.400 -0.470 0.000 2.780 325 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 325 K CA 0.000 56.138 56.287 -0.249 0.000 0.838 325 K CB 0.000 32.398 32.500 -0.169 0.000 1.064 325 K HN 0.000 nan 8.250 nan 0.000 0.543