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 3hl5_1_A DATA FIRST_RESID 253 DATA SEQUENCE SHMLPRNPSM ADYEARIFTF GTWIYSVNKE QLARAGFYAL GEGDKVKCFH DATA SEQUENCE CGGGLTDWKP SEDPWEQHAK WYPGCKYLLE QKGQEYINNI HLTH 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 253 S HA 0.000 nan 4.470 nan 0.000 0.327 253 S C 0.000 174.684 174.600 0.140 0.000 1.055 253 S CA 0.000 58.279 58.200 0.132 0.000 1.107 253 S CB 0.000 63.257 63.200 0.095 0.000 0.593 254 H N 1.765 120.892 119.070 0.094 0.000 2.607 254 H HA 0.488 5.057 4.556 0.022 0.000 0.367 254 H C 1.654 177.081 175.328 0.166 0.000 1.181 254 H CA 0.106 56.208 56.048 0.091 0.000 1.402 254 H CB 0.575 30.366 29.762 0.049 0.000 1.474 254 H HN 0.111 nan 8.280 nan 0.000 0.596 255 M N 2.654 122.202 119.600 -0.085 0.000 2.492 255 M HA -0.005 4.555 4.480 0.134 0.000 0.262 255 M C -0.120 176.325 176.300 0.240 0.000 1.090 255 M CA 0.369 55.745 55.300 0.125 0.000 1.110 255 M CB -0.131 32.449 32.600 -0.033 0.000 1.407 255 M HN 0.340 nan 8.290 nan 0.000 0.470 256 L N 3.294 124.727 121.223 0.351 0.000 2.265 256 L HA 0.345 4.765 4.340 0.134 0.000 0.288 256 L C -2.127 174.643 176.870 -0.168 0.000 1.058 256 L CA -1.939 52.980 54.840 0.133 0.000 0.809 256 L CB 0.533 42.695 42.059 0.172 0.000 1.179 256 L HN -0.131 nan 8.230 nan 0.000 0.429 257 P HA 0.085 nan 4.420 nan 0.000 0.267 257 P C 0.020 177.190 177.300 -0.215 0.000 1.200 257 P CA 0.005 62.757 63.100 -0.581 0.000 0.772 257 P CB 0.603 32.143 31.700 -0.267 0.000 0.855 258 R N 1.231 121.626 120.500 -0.176 0.000 2.115 258 R HA -0.035 4.385 4.340 0.134 0.000 0.226 258 R C 0.618 176.915 176.300 -0.006 0.000 1.100 258 R CA 0.962 57.022 56.100 -0.066 0.000 0.980 258 R CB -0.107 30.168 30.300 -0.043 0.000 0.875 258 R HN 0.451 nan 8.270 nan 0.000 0.445 259 N N 0.158 118.889 118.700 0.050 0.000 2.804 259 N HA 0.172 4.992 4.740 0.134 0.000 0.251 259 N C -2.310 173.257 175.510 0.095 0.000 1.250 259 N CA -2.219 50.876 53.050 0.074 0.000 0.820 259 N CB 1.391 39.941 38.487 0.104 0.000 1.156 259 N HN -0.224 nan 8.380 nan 0.000 0.512 260 P HA -0.167 nan 4.420 nan 0.000 0.217 260 P C 1.262 178.532 177.300 -0.050 0.000 1.148 260 P CA 1.288 64.404 63.100 0.026 0.000 0.828 260 P CB 0.233 31.935 31.700 0.004 0.000 0.783 261 S N -2.254 113.397 115.700 -0.082 0.000 2.469 261 S HA -0.070 4.481 4.470 0.134 0.000 0.238 261 S C 1.534 176.003 174.600 -0.218 0.000 0.998 261 S CA 0.999 59.116 58.200 -0.138 0.000 0.957 261 S CB -0.797 62.322 63.200 -0.134 0.000 0.764 261 S HN -0.008 nan 8.310 nan 0.000 0.514 262 M N 0.623 120.073 119.600 -0.251 0.000 2.405 262 M HA 0.460 5.020 4.480 0.134 0.000 0.292 262 M C 1.800 177.807 176.300 -0.487 0.000 1.111 262 M CA 0.143 55.221 55.300 -0.371 0.000 0.979 262 M CB -0.304 31.913 32.600 -0.639 0.000 1.426 262 M HN 0.491 nan 8.290 nan 0.000 0.509 263 A N 0.196 122.724 122.820 -0.486 0.000 1.930 263 A HA -0.106 4.294 4.320 0.134 0.000 0.217 263 A C 0.978 178.144 177.584 -0.697 0.000 1.175 263 A CA 1.043 52.537 52.037 -0.906 0.000 0.627 263 A CB -0.415 18.421 19.000 -0.274 0.000 0.815 263 A HN 0.423 nan 8.150 nan 0.000 0.443 264 D N -1.481 118.702 120.400 -0.362 0.000 2.401 264 D HA 0.032 4.752 4.640 0.134 0.000 0.254 264 D C 0.776 176.976 176.300 -0.168 0.000 1.192 264 D CA -0.326 53.558 54.000 -0.193 0.000 0.885 264 D CB 0.186 40.904 40.800 -0.138 0.000 1.147 264 D HN 0.360 nan 8.370 nan 0.000 0.478 265 Y N 4.474 124.679 120.300 -0.157 0.000 2.181 265 Y HA -0.252 4.376 4.550 0.130 0.000 0.284 265 Y C 1.625 177.510 175.900 -0.024 0.000 1.179 265 Y CA 1.809 59.864 58.100 -0.073 0.000 1.179 265 Y CB 0.252 38.712 38.460 -0.000 0.000 0.973 265 Y HN 0.462 nan 8.280 nan 0.000 0.519 266 E N 0.327 120.453 120.200 -0.124 0.000 2.150 266 E HA -0.171 4.260 4.350 0.134 0.000 0.193 266 E C 2.427 178.932 176.600 -0.159 0.000 0.985 266 E CA 1.040 57.340 56.400 -0.165 0.000 0.814 266 E CB -0.609 29.078 29.700 -0.021 0.000 0.752 266 E HN 0.618 nan 8.360 nan 0.000 0.466 267 A N 1.490 124.211 122.820 -0.165 0.000 1.930 267 A HA -0.169 4.231 4.320 0.134 0.000 0.217 267 A C 2.175 179.694 177.584 -0.108 0.000 1.175 267 A CA 1.163 53.104 52.037 -0.160 0.000 0.627 267 A CB -0.308 18.564 19.000 -0.213 0.000 0.815 267 A HN 0.099 nan 8.150 nan 0.000 0.443 268 R N -1.246 119.162 120.500 -0.153 0.000 2.062 268 R HA -0.016 4.404 4.340 0.134 0.000 0.229 268 R C 2.018 178.334 176.300 0.027 0.000 1.128 268 R CA 1.332 57.405 56.100 -0.044 0.000 0.960 268 R CB -0.546 29.756 30.300 0.004 0.000 0.855 268 R HN 0.490 nan 8.270 nan 0.000 0.432 269 I N 0.829 121.301 120.570 -0.162 0.000 2.361 269 I HA -0.250 4.000 4.170 0.134 0.000 0.251 269 I C 1.897 178.059 176.117 0.076 0.000 1.133 269 I CA 1.080 62.340 61.300 -0.066 0.000 1.413 269 I CB -0.265 37.508 38.000 -0.380 0.000 1.073 269 I HN 0.034 nan 8.210 nan 0.000 0.424 270 F N 1.100 120.993 119.950 -0.096 0.000 2.161 270 F HA -0.287 4.321 4.527 0.134 0.000 0.300 270 F C 2.657 178.417 175.800 -0.066 0.000 1.089 270 F CA 2.064 60.024 58.000 -0.067 0.000 1.282 270 F CB -0.771 38.176 39.000 -0.089 0.000 1.010 270 F HN 0.268 nan 8.300 nan 0.000 0.485 271 T N -2.573 111.944 114.554 -0.061 0.000 3.007 271 T HA -0.183 4.247 4.350 0.134 0.000 0.270 271 T C 1.413 175.873 174.700 -0.400 0.000 1.107 271 T CA 1.068 63.014 62.100 -0.257 0.000 1.118 271 T CB -1.096 67.599 68.868 -0.289 0.000 0.889 271 T HN 0.300 nan 8.240 nan 0.000 0.506 272 F N 1.227 121.097 119.950 -0.133 0.000 2.660 272 F HA 0.469 5.075 4.527 0.131 0.000 0.302 272 F C 2.296 178.070 175.800 -0.043 0.000 1.103 272 F CA -0.633 57.305 58.000 -0.102 0.000 1.340 272 F CB -0.145 38.684 39.000 -0.285 0.000 1.048 272 F HN 0.245 nan 8.300 nan 0.000 0.551 273 G N 0.280 109.054 108.800 -0.044 0.000 2.507 273 G HA2 -0.287 3.753 3.960 0.134 0.000 0.221 273 G HA3 -0.287 3.753 3.960 0.134 0.000 0.221 273 G C 1.438 176.335 174.900 -0.005 0.000 1.119 273 G CA 1.765 46.807 45.100 -0.096 0.000 0.751 273 G HN 0.394 nan 8.290 nan 0.000 0.574 274 T N -5.134 109.446 114.554 0.045 0.000 3.288 274 T HA 0.183 4.613 4.350 0.134 0.000 0.293 274 T C 0.418 175.189 174.700 0.117 0.000 1.008 274 T CA -0.721 61.408 62.100 0.048 0.000 0.929 274 T CB -0.285 68.575 68.868 -0.012 0.000 1.152 274 T HN 0.304 nan 8.240 nan 0.000 0.517 275 W N 3.332 124.638 121.300 0.011 0.000 2.385 275 W HA 0.166 4.908 4.660 0.137 0.000 0.336 275 W C 0.667 177.132 176.519 -0.091 0.000 1.351 275 W CA -0.336 57.036 57.345 0.045 0.000 1.295 275 W CB 0.394 29.982 29.460 0.212 0.000 1.239 275 W HN 0.523 nan 8.180 nan 0.000 0.565 276 I N 3.507 123.691 120.570 -0.644 0.000 4.082 276 I HA 0.153 4.403 4.170 0.134 0.000 0.337 276 I C -0.347 175.296 176.117 -0.789 0.000 1.352 276 I CA -0.446 60.468 61.300 -0.644 0.000 1.097 276 I CB -0.283 37.343 38.000 -0.623 0.000 1.048 276 I HN 0.158 nan 8.210 nan 0.000 0.393 277 Y N 1.002 120.796 120.300 -0.843 0.000 2.298 277 Y HA 0.245 4.875 4.550 0.134 0.000 0.329 277 Y C 2.087 177.860 175.900 -0.212 0.000 1.293 277 Y CA 0.232 57.974 58.100 -0.598 0.000 1.388 277 Y CB 0.864 38.810 38.460 -0.856 0.000 1.309 277 Y HN -0.101 nan 8.280 nan 0.000 0.544 278 S N 0.156 115.920 115.700 0.105 0.000 2.368 278 S HA -0.066 4.484 4.470 0.134 0.000 0.224 278 S C 0.480 175.166 174.600 0.144 0.000 1.029 278 S CA 0.353 58.617 58.200 0.106 0.000 0.988 278 S CB -0.286 62.977 63.200 0.105 0.000 0.838 278 S HN 0.357 nan 8.310 nan 0.000 0.462 279 V N 3.878 123.899 119.914 0.178 0.000 2.540 279 V HA 0.051 4.252 4.120 0.134 0.000 0.297 279 V C 0.692 176.831 176.094 0.075 0.000 1.024 279 V CA -0.293 62.045 62.300 0.064 0.000 1.105 279 V CB 0.086 31.788 31.823 -0.201 0.000 0.938 279 V HN 0.489 nan 8.190 nan 0.000 0.482 280 N N 4.805 123.482 118.700 -0.037 0.000 2.447 280 N HA -0.004 4.816 4.740 0.134 0.000 0.263 280 N C 1.325 176.644 175.510 -0.319 0.000 1.226 280 N CA -0.061 52.941 53.050 -0.080 0.000 0.906 280 N CB 0.791 39.252 38.487 -0.043 0.000 1.060 280 N HN 0.842 nan 8.380 nan 0.000 0.468 281 K N 3.237 123.396 120.400 -0.401 0.000 2.097 281 K HA -0.144 4.256 4.320 0.134 0.000 0.205 281 K C 0.949 177.133 176.600 -0.693 0.000 1.050 281 K CA 1.221 56.946 56.287 -0.938 0.000 0.938 281 K CB 0.007 32.071 32.500 -0.726 0.000 0.718 281 K HN 0.415 nan 8.250 nan 0.000 0.442 282 E N 1.484 121.517 120.200 -0.280 0.000 2.077 282 E HA -0.151 4.279 4.350 0.134 0.000 0.193 282 E C 2.224 178.800 176.600 -0.040 0.000 0.989 282 E CA 1.577 57.937 56.400 -0.067 0.000 0.800 282 E CB -0.090 29.631 29.700 0.036 0.000 0.746 282 E HN 0.402 nan 8.360 nan 0.000 0.452 283 Q N -0.018 119.728 119.800 -0.089 0.000 2.084 283 Q HA -0.139 4.282 4.340 0.134 0.000 0.202 283 Q C 2.292 178.199 176.000 -0.155 0.000 0.978 283 Q CA 1.019 56.798 55.803 -0.040 0.000 0.844 283 Q CB -0.174 28.559 28.738 -0.009 0.000 0.898 283 Q HN 0.294 nan 8.270 nan 0.000 0.426 284 L N 0.114 121.130 121.223 -0.346 0.000 1.994 284 L HA -0.221 4.200 4.340 0.134 0.000 0.208 284 L C 2.541 179.343 176.870 -0.114 0.000 1.071 284 L CA 1.211 55.840 54.840 -0.352 0.000 0.745 284 L CB -0.611 40.920 42.059 -0.879 0.000 0.892 284 L HN 0.222 nan 8.230 nan 0.000 0.431 285 A N -0.440 122.271 122.820 -0.182 0.000 1.933 285 A HA -0.178 4.222 4.320 0.134 0.000 0.218 285 A C 2.329 180.067 177.584 0.256 0.000 1.175 285 A CA 1.280 53.373 52.037 0.094 0.000 0.628 285 A CB -0.411 18.585 19.000 -0.008 0.000 0.814 285 A HN 0.267 nan 8.150 nan 0.000 0.444 286 R N -0.344 120.315 120.500 0.265 0.000 2.115 286 R HA -0.019 4.401 4.340 0.134 0.000 0.230 286 R C 1.978 178.352 176.300 0.123 0.000 1.111 286 R CA 1.207 57.486 56.100 0.298 0.000 0.976 286 R CB -0.920 29.557 30.300 0.296 0.000 0.870 286 R HN 0.502 nan 8.270 nan 0.000 0.445 287 A N -0.141 122.449 122.820 -0.384 0.000 2.259 287 A HA 0.294 4.695 4.320 0.134 0.000 0.208 287 A C 1.309 178.630 177.584 -0.438 0.000 1.201 287 A CA 0.853 52.203 52.037 -1.146 0.000 0.824 287 A CB -0.080 18.275 19.000 -1.074 0.000 0.838 287 A HN 0.422 nan 8.150 nan 0.000 0.485 288 G N -2.121 106.565 108.800 -0.189 0.000 2.176 288 G HA2 -0.220 3.821 3.960 0.134 0.000 0.232 288 G HA3 -0.220 3.821 3.960 0.134 0.000 0.232 288 G C -0.074 174.735 174.900 -0.153 0.000 0.986 288 G CA 0.030 44.960 45.100 -0.283 0.000 0.643 288 G HN 0.307 nan 8.290 nan 0.000 0.522 289 F N 0.864 120.855 119.950 0.069 0.000 2.379 289 F HA 0.700 5.312 4.527 0.142 0.000 0.332 289 F C 0.656 176.589 175.800 0.221 0.000 1.096 289 F CA -0.973 57.060 58.000 0.055 0.000 1.105 289 F CB 0.784 39.774 39.000 -0.016 0.000 1.189 289 F HN 0.284 nan 8.300 nan 0.000 0.515 290 Y N 0.061 120.502 120.300 0.234 0.000 2.536 290 Y HA 0.852 5.479 4.550 0.129 0.000 0.347 290 Y C -0.649 175.081 175.900 -0.283 0.000 1.000 290 Y CA -2.211 55.839 58.100 -0.083 0.000 1.051 290 Y CB 0.677 39.084 38.460 -0.088 0.000 1.259 290 Y HN 0.739 nan 8.280 nan 0.000 0.468 291 A N 3.458 125.847 122.820 -0.718 0.000 2.401 291 A HA 0.398 4.798 4.320 0.134 0.000 0.259 291 A C 0.338 177.852 177.584 -0.115 0.000 1.103 291 A CA -0.641 51.100 52.037 -0.492 0.000 0.789 291 A CB 0.085 18.669 19.000 -0.694 0.000 1.035 291 A HN 1.040 nan 8.150 nan 0.000 0.491 292 L N 2.234 123.440 121.223 -0.027 0.000 2.509 292 L HA 0.197 4.618 4.340 0.134 0.000 0.222 292 L C 1.659 178.563 176.870 0.057 0.000 1.123 292 L CA 0.763 55.624 54.840 0.035 0.000 0.856 292 L CB -0.244 41.820 42.059 0.009 0.000 0.985 292 L HN 1.144 nan 8.230 nan 0.000 0.456 293 G N 1.259 110.105 108.800 0.077 0.000 2.182 293 G HA2 -0.295 3.745 3.960 0.134 0.000 0.248 293 G HA3 -0.295 3.745 3.960 0.134 0.000 0.248 293 G C 0.040 174.986 174.900 0.077 0.000 1.042 293 G CA 0.232 45.382 45.100 0.083 0.000 0.775 293 G HN 0.479 nan 8.290 nan 0.000 0.501 294 E N -0.248 120.002 120.200 0.083 0.000 2.502 294 E HA 0.497 4.928 4.350 0.134 0.000 0.261 294 E C 1.128 177.753 176.600 0.042 0.000 0.974 294 E CA 0.137 56.569 56.400 0.053 0.000 0.795 294 E CB 0.226 29.943 29.700 0.029 0.000 1.385 294 E HN 1.528 nan 8.360 nan 0.000 0.400 295 G N 4.586 113.416 108.800 0.050 0.000 2.614 295 G HA2 -0.373 3.667 3.960 0.134 0.000 0.303 295 G HA3 -0.373 3.667 3.960 0.134 0.000 0.303 295 G C 0.391 175.171 174.900 -0.200 0.000 1.270 295 G CA 0.585 45.667 45.100 -0.029 0.000 0.988 295 G HN 0.752 nan 8.290 nan 0.000 0.551 296 D N 0.910 120.997 120.400 -0.521 0.000 2.395 296 D HA 0.162 4.882 4.640 0.134 0.000 0.226 296 D C 0.656 177.078 176.300 0.202 0.000 1.146 296 D CA 0.104 53.839 54.000 -0.441 0.000 0.830 296 D CB -0.126 40.196 40.800 -0.796 0.000 0.958 296 D HN 0.593 nan 8.370 nan 0.000 0.501 297 K N 0.515 120.982 120.400 0.112 0.000 2.412 297 K HA 0.281 4.681 4.320 0.134 0.000 0.281 297 K C 0.177 176.851 176.600 0.123 0.000 1.027 297 K CA -0.206 56.141 56.287 0.099 0.000 0.989 297 K CB 1.481 33.992 32.500 0.019 0.000 0.935 297 K HN 0.128 nan 8.250 nan 0.000 0.475 298 V N -0.392 119.572 119.914 0.082 0.000 3.102 298 V HA 0.659 4.859 4.120 0.134 0.000 0.312 298 V C -0.879 175.152 176.094 -0.105 0.000 1.135 298 V CA -1.031 61.247 62.300 -0.037 0.000 1.022 298 V CB 2.050 33.859 31.823 -0.023 0.000 1.056 298 V HN 0.753 nan 8.190 nan 0.000 0.436 299 K N 0.874 121.129 120.400 -0.243 0.000 2.498 299 K HA 0.603 5.003 4.320 0.134 0.000 0.254 299 K C -1.345 175.138 176.600 -0.195 0.000 0.933 299 K CA -0.476 55.650 56.287 -0.268 0.000 0.806 299 K CB 2.125 34.318 32.500 -0.512 0.000 1.301 299 K HN 1.146 nan 8.250 nan 0.000 0.432 300 C N 5.423 124.683 119.300 -0.067 0.000 2.514 300 C HA 0.295 4.835 4.460 0.134 0.000 0.392 300 C C 1.806 176.814 174.990 0.030 0.000 1.294 300 C CA -0.601 58.311 59.018 -0.177 0.000 1.957 300 C CB -1.119 26.401 27.740 -0.367 0.000 2.541 300 C HN 0.910 nan 8.230 nan 0.000 0.569 301 F N 3.537 123.567 119.950 0.133 0.000 2.293 301 F HA 0.003 4.600 4.527 0.117 0.000 0.300 301 F C 2.057 177.900 175.800 0.071 0.000 1.086 301 F CA 1.752 59.866 58.000 0.190 0.000 1.375 301 F CB -0.777 38.257 39.000 0.056 0.000 1.045 301 F HN 0.809 nan 8.300 nan 0.000 0.516 302 H N 1.014 119.405 119.070 -1.132 0.000 2.297 302 H HA -0.034 4.614 4.556 0.153 0.000 0.317 302 H C 2.339 177.474 175.328 -0.322 0.000 1.062 302 H CA 2.061 57.569 56.048 -0.900 0.000 1.431 302 H CB -0.447 28.684 29.762 -1.052 0.000 1.452 302 H HN 0.429 nan 8.280 nan 0.000 0.565 303 C N 0.037 119.331 119.300 -0.010 0.000 2.539 303 C HA 0.392 4.933 4.460 0.134 0.000 0.268 303 C C 1.881 176.821 174.990 -0.084 0.000 1.395 303 C CA 0.604 59.633 59.018 0.018 0.000 1.757 303 C CB -0.552 27.213 27.740 0.042 0.000 1.851 303 C HN 0.816 nan 8.230 nan 0.000 0.545 304 G N 0.313 109.041 108.800 -0.119 0.000 2.162 304 G HA2 -0.003 4.037 3.960 0.134 0.000 0.260 304 G HA3 -0.003 4.037 3.960 0.134 0.000 0.260 304 G C 0.431 175.208 174.900 -0.205 0.000 0.976 304 G CA 0.274 45.312 45.100 -0.103 0.000 0.655 304 G HN 1.302 nan 8.290 nan 0.000 0.533 305 G N 0.257 108.790 108.800 -0.444 0.000 2.361 305 G HA2 0.646 4.686 3.960 0.134 0.000 0.260 305 G HA3 0.646 4.686 3.960 0.134 0.000 0.260 305 G C 0.552 175.233 174.900 -0.365 0.000 1.261 305 G CA 0.614 45.170 45.100 -0.908 0.000 0.897 305 G HN 1.157 nan 8.290 nan 0.000 0.499 306 G N 0.405 109.148 108.800 -0.096 0.000 2.412 306 G HA2 0.618 4.658 3.960 0.134 0.000 0.318 306 G HA3 0.618 4.658 3.960 0.134 0.000 0.318 306 G C -0.712 174.215 174.900 0.045 0.000 1.146 306 G CA -0.656 44.441 45.100 -0.005 0.000 0.882 306 G HN 0.631 nan 8.290 nan 0.000 0.501 307 L N 0.294 121.474 121.223 -0.071 0.000 2.445 307 L HA 0.668 5.088 4.340 0.134 0.000 0.262 307 L C -0.034 176.683 176.870 -0.255 0.000 0.974 307 L CA -0.704 53.971 54.840 -0.275 0.000 0.822 307 L CB 2.821 44.607 42.059 -0.455 0.000 1.339 307 L HN 0.670 nan 8.230 nan 0.000 0.409 308 T N -0.971 113.345 114.554 -0.398 0.000 2.838 308 T HA 0.389 4.819 4.350 0.134 0.000 0.292 308 T C -1.095 173.373 174.700 -0.386 0.000 1.113 308 T CA -0.106 61.837 62.100 -0.263 0.000 1.008 308 T CB 1.443 70.214 68.868 -0.161 0.000 1.259 308 T HN 0.720 nan 8.240 nan 0.000 0.520 309 D N 0.636 120.916 120.400 -0.200 0.000 2.705 309 D HA -0.132 4.588 4.640 0.134 0.000 0.240 309 D C -1.190 175.015 176.300 -0.160 0.000 1.137 309 D CA 0.652 54.558 54.000 -0.157 0.000 0.677 309 D CB -1.087 39.615 40.800 -0.163 0.000 1.049 309 D HN 0.431 nan 8.370 nan 0.000 0.427 310 W N 1.544 122.795 121.300 -0.081 0.000 2.251 310 W HA 0.254 4.993 4.660 0.130 0.000 0.327 310 W C 1.296 177.817 176.519 0.004 0.000 1.361 310 W CA -0.203 57.130 57.345 -0.020 0.000 1.234 310 W CB 0.544 30.015 29.460 0.018 0.000 1.212 310 W HN -0.167 nan 8.180 nan 0.000 0.557 311 K N 3.883 124.429 120.400 0.244 0.000 2.095 311 K HA 0.435 4.835 4.320 0.134 0.000 0.252 311 K C -2.299 174.415 176.600 0.190 0.000 0.977 311 K CA -2.282 54.104 56.287 0.165 0.000 0.900 311 K CB 0.150 32.714 32.500 0.106 0.000 1.060 311 K HN 0.054 nan 8.250 nan 0.000 0.449 312 P HA 0.074 nan 4.420 nan 0.000 0.268 312 P C -0.316 177.058 177.300 0.125 0.000 1.205 312 P CA 0.380 63.553 63.100 0.121 0.000 0.771 312 P CB 0.487 32.238 31.700 0.086 0.000 0.858 313 S N -1.065 114.709 115.700 0.124 0.000 3.084 313 S HA -0.183 4.367 4.470 0.134 0.000 0.277 313 S C 0.301 174.994 174.600 0.155 0.000 1.295 313 S CA 0.865 59.137 58.200 0.120 0.000 1.170 313 S CB -1.770 61.486 63.200 0.094 0.000 1.412 313 S HN 0.656 nan 8.310 nan 0.000 0.669 314 E N 1.205 121.530 120.200 0.208 0.000 2.373 314 E HA 0.275 4.705 4.350 0.134 0.000 0.267 314 E C -0.100 176.683 176.600 0.304 0.000 1.032 314 E CA -0.119 56.450 56.400 0.282 0.000 0.889 314 E CB 0.521 30.462 29.700 0.403 0.000 0.984 314 E HN 0.362 nan 8.360 nan 0.000 0.425 315 D N 3.087 123.683 120.400 0.327 0.000 2.280 315 D HA 0.155 4.875 4.640 0.134 0.000 0.236 315 D C -1.945 174.628 176.300 0.455 0.000 1.082 315 D CA -2.138 52.062 54.000 0.333 0.000 0.834 315 D CB 1.429 42.420 40.800 0.320 0.000 1.100 315 D HN 0.023 nan 8.370 nan 0.000 0.486 316 P HA -0.125 nan 4.420 nan 0.000 0.216 316 P C 0.702 178.347 177.300 0.575 0.000 1.153 316 P CA 1.148 64.491 63.100 0.404 0.000 0.858 316 P CB 0.068 31.795 31.700 0.046 0.000 0.789 317 W N 0.322 121.914 121.300 0.487 0.000 2.358 317 W HA -0.097 4.640 4.660 0.127 0.000 0.303 317 W C 2.473 179.327 176.519 0.559 0.000 1.208 317 W CA 0.958 58.585 57.345 0.471 0.000 1.274 317 W CB -0.762 28.838 29.460 0.234 0.000 1.138 317 W HN 0.033 nan 8.180 nan 0.000 0.515 318 E N -0.168 120.456 120.200 0.706 0.000 2.051 318 E HA -0.251 4.179 4.350 0.134 0.000 0.192 318 E C 2.209 179.037 176.600 0.379 0.000 0.991 318 E CA 1.183 57.857 56.400 0.457 0.000 0.799 318 E CB -0.312 29.571 29.700 0.305 0.000 0.748 318 E HN 0.250 nan 8.360 nan 0.000 0.449 319 Q N -0.196 119.876 119.800 0.454 0.000 2.119 319 Q HA -0.173 4.247 4.340 0.134 0.000 0.201 319 Q C 1.983 178.346 176.000 0.606 0.000 0.972 319 Q CA 1.330 57.390 55.803 0.429 0.000 0.847 319 Q CB -0.522 28.413 28.738 0.329 0.000 0.903 319 Q HN 0.556 nan 8.270 nan 0.000 0.433 320 H N 0.098 119.561 119.070 0.655 0.000 2.290 320 H HA -0.120 4.515 4.556 0.131 0.000 0.298 320 H C 1.890 177.553 175.328 0.559 0.000 1.087 320 H CA 1.332 57.817 56.048 0.729 0.000 1.291 320 H CB 0.291 30.415 29.762 0.603 0.000 1.369 320 H HN 0.301 nan 8.280 nan 0.000 0.492 321 A N 0.701 123.890 122.820 0.616 0.000 1.930 321 A HA -0.160 4.241 4.320 0.134 0.000 0.217 321 A C 2.233 180.026 177.584 0.347 0.000 1.175 321 A CA 1.547 53.848 52.037 0.441 0.000 0.627 321 A CB -0.446 18.798 19.000 0.408 0.000 0.815 321 A HN 0.452 nan 8.150 nan 0.000 0.443 322 K N -1.380 119.095 120.400 0.125 0.000 2.026 322 K HA -0.198 4.202 4.320 0.134 0.000 0.208 322 K C 1.715 178.185 176.600 -0.216 0.000 1.048 322 K CA 1.941 58.084 56.287 -0.241 0.000 0.929 322 K CB -0.281 31.930 32.500 -0.481 0.000 0.713 322 K HN 0.668 nan 8.250 nan 0.000 0.439 323 W N -1.067 120.233 121.300 0.001 0.000 2.704 323 W HA 0.082 4.820 4.660 0.130 0.000 0.266 323 W C 0.187 176.396 176.519 -0.516 0.000 1.266 323 W CA -0.157 56.973 57.345 -0.358 0.000 1.377 323 W CB 0.410 29.477 29.460 -0.655 0.000 1.082 323 W HN -0.012 nan 8.180 nan 0.000 0.608 324 Y N 0.392 120.967 120.300 0.458 0.000 2.473 324 Y HA 0.251 4.884 4.550 0.139 0.000 0.345 324 Y C -1.667 174.388 175.900 0.259 0.000 0.932 324 Y CA -2.019 56.292 58.100 0.353 0.000 1.124 324 Y CB 0.123 38.836 38.460 0.422 0.000 1.162 324 Y HN -0.196 nan 8.280 nan 0.000 0.629 325 P HA -0.119 nan 4.420 nan 0.000 0.225 325 P C 1.436 178.801 177.300 0.109 0.000 1.148 325 P CA 1.354 64.550 63.100 0.161 0.000 0.779 325 P CB 0.314 31.957 31.700 -0.094 0.000 0.780 326 G N -0.739 108.140 108.800 0.132 0.000 2.985 326 G HA2 -0.066 3.974 3.960 0.134 0.000 0.209 326 G HA3 -0.066 3.974 3.960 0.134 0.000 0.209 326 G C 0.338 175.295 174.900 0.096 0.000 1.165 326 G CA -0.188 44.970 45.100 0.096 0.000 0.776 326 G HN 0.379 nan 8.290 nan 0.000 0.541 327 C N 1.829 121.202 119.300 0.122 0.000 2.633 327 C HA 0.307 4.847 4.460 0.134 0.000 0.415 327 C C 1.773 176.720 174.990 -0.072 0.000 1.393 327 C CA -0.496 58.553 59.018 0.053 0.000 1.700 327 C CB 0.261 28.032 27.740 0.052 0.000 2.541 327 C HN 0.333 nan 8.230 nan 0.000 0.603 328 K N 4.016 124.308 120.400 -0.179 0.000 2.305 328 K HA -0.071 4.329 4.320 0.134 0.000 0.199 328 K C 1.363 177.714 176.600 -0.415 0.000 1.047 328 K CA 1.127 57.260 56.287 -0.256 0.000 0.976 328 K CB -0.423 32.007 32.500 -0.117 0.000 0.765 328 K HN 0.959 nan 8.250 nan 0.000 0.474 329 Y N 1.803 121.618 120.300 -0.807 0.000 2.145 329 Y HA -0.218 4.405 4.550 0.121 0.000 0.286 329 Y C 2.112 177.935 175.900 -0.128 0.000 1.145 329 Y CA 1.156 59.005 58.100 -0.417 0.000 1.148 329 Y CB -0.328 37.931 38.460 -0.335 0.000 0.981 329 Y HN -0.029 nan 8.280 nan 0.000 0.507 330 L N -0.019 121.121 121.223 -0.138 0.000 2.012 330 L HA -0.190 4.231 4.340 0.134 0.000 0.210 330 L C 2.210 179.013 176.870 -0.112 0.000 1.073 330 L CA 1.876 56.673 54.840 -0.073 0.000 0.748 330 L CB -1.198 40.820 42.059 -0.069 0.000 0.891 330 L HN 0.385 nan 8.230 nan 0.000 0.431 331 L N -0.222 120.939 121.223 -0.103 0.000 2.046 331 L HA -0.209 4.211 4.340 0.134 0.000 0.208 331 L C 2.434 179.230 176.870 -0.123 0.000 1.077 331 L CA 1.894 56.684 54.840 -0.083 0.000 0.747 331 L CB -0.606 41.417 42.059 -0.060 0.000 0.896 331 L HN 0.423 nan 8.230 nan 0.000 0.432 332 E N -1.517 118.586 120.200 -0.161 0.000 2.106 332 E HA -0.247 4.183 4.350 0.134 0.000 0.192 332 E C 2.027 178.504 176.600 -0.205 0.000 0.984 332 E CA 1.046 57.356 56.400 -0.149 0.000 0.806 332 E CB -0.000 29.634 29.700 -0.110 0.000 0.750 332 E HN 0.441 nan 8.360 nan 0.000 0.458 333 Q N 0.750 120.357 119.800 -0.321 0.000 2.084 333 Q HA -0.043 4.378 4.340 0.134 0.000 0.194 333 Q C 1.686 177.439 176.000 -0.412 0.000 0.969 333 Q CA 1.374 56.950 55.803 -0.379 0.000 0.829 333 Q CB 0.280 28.727 28.738 -0.486 0.000 0.904 333 Q HN -0.101 nan 8.270 nan 0.000 0.464 334 K N -0.407 119.715 120.400 -0.463 0.000 2.211 334 K HA 0.284 4.684 4.320 0.134 0.000 0.201 334 K C 0.540 177.006 176.600 -0.224 0.000 1.052 334 K CA 0.841 56.825 56.287 -0.504 0.000 0.973 334 K CB -0.086 31.969 32.500 -0.741 0.000 0.766 334 K HN 0.379 nan 8.250 nan 0.000 0.466 335 G N 1.378 110.098 108.800 -0.134 0.000 2.746 335 G HA2 -0.272 3.768 3.960 0.134 0.000 0.685 335 G HA3 -0.272 3.768 3.960 0.134 0.000 0.685 335 G C 0.317 175.226 174.900 0.015 0.000 1.350 335 G CA 0.082 45.148 45.100 -0.057 0.000 0.837 335 G HN 0.179 nan 8.290 nan 0.000 0.564 336 Q N -0.657 119.149 119.800 0.010 0.000 2.119 336 Q HA -0.114 4.306 4.340 0.134 0.000 0.201 336 Q C 2.286 178.310 176.000 0.040 0.000 0.972 336 Q CA 1.710 57.529 55.803 0.026 0.000 0.847 336 Q CB -0.122 28.619 28.738 0.005 0.000 0.903 336 Q HN 0.676 nan 8.270 nan 0.000 0.433 337 E N -0.166 120.054 120.200 0.033 0.000 2.085 337 E HA -0.228 4.202 4.350 0.134 0.000 0.194 337 E C 1.703 178.330 176.600 0.044 0.000 0.994 337 E CA 1.138 57.553 56.400 0.026 0.000 0.801 337 E CB -0.305 29.404 29.700 0.015 0.000 0.743 337 E HN 0.476 nan 8.360 nan 0.000 0.453 338 Y N 1.179 121.455 120.300 -0.041 0.000 2.128 338 Y HA -0.219 4.411 4.550 0.133 0.000 0.284 338 Y C 2.229 178.136 175.900 0.012 0.000 1.154 338 Y CA 2.098 60.177 58.100 -0.035 0.000 1.149 338 Y CB -0.318 38.096 38.460 -0.077 0.000 0.976 338 Y HN -0.007 nan 8.280 nan 0.000 0.505 339 I N 0.147 120.772 120.570 0.091 0.000 2.179 339 I HA -0.349 3.901 4.170 0.134 0.000 0.242 339 I C 2.035 178.184 176.117 0.054 0.000 1.088 339 I CA 1.373 62.724 61.300 0.085 0.000 1.357 339 I CB -0.637 37.446 38.000 0.138 0.000 1.051 339 I HN 0.248 nan 8.210 nan 0.000 0.409 340 N N 1.179 119.890 118.700 0.019 0.000 2.060 340 N HA -0.268 4.553 4.740 0.134 0.000 0.195 340 N C 1.660 177.142 175.510 -0.047 0.000 1.028 340 N CA 1.885 54.935 53.050 -0.000 0.000 0.861 340 N CB -0.837 37.643 38.487 -0.012 0.000 1.029 340 N HN 0.378 nan 8.380 nan 0.000 0.428 341 N N 0.576 119.211 118.700 -0.109 0.000 2.188 341 N HA 0.028 4.848 4.740 0.134 0.000 0.184 341 N C 1.654 177.029 175.510 -0.224 0.000 1.018 341 N CA 0.624 53.579 53.050 -0.158 0.000 0.858 341 N CB -0.108 38.278 38.487 -0.168 0.000 0.989 341 N HN 0.233 nan 8.380 nan 0.000 0.426 342 I N -0.766 119.628 120.570 -0.295 0.000 2.286 342 I HA -0.211 4.039 4.170 0.134 0.000 0.248 342 I C 0.801 176.638 176.117 -0.467 0.000 1.115 342 I CA 1.143 62.221 61.300 -0.369 0.000 1.392 342 I CB -0.199 37.567 38.000 -0.390 0.000 1.065 342 I HN 0.288 nan 8.210 nan 0.000 0.418 343 H N -0.300 118.622 119.070 -0.246 0.000 2.519 343 H HA 0.149 4.786 4.556 0.134 0.000 0.289 343 H C 1.553 176.642 175.328 -0.399 0.000 1.040 343 H CA -0.102 55.737 56.048 -0.349 0.000 1.165 343 H CB 0.417 30.136 29.762 -0.071 0.000 1.462 343 H HN 0.221 nan 8.280 nan 0.000 0.555 344 L N -0.276 120.799 121.223 -0.246 0.000 2.093 344 L HA -0.140 4.280 4.340 0.134 0.000 0.208 344 L C 1.617 178.371 176.870 -0.192 0.000 1.085 344 L CA 1.383 56.122 54.840 -0.169 0.000 0.755 344 L CB -0.067 41.911 42.059 -0.135 0.000 0.904 344 L HN 0.221 nan 8.230 nan 0.000 0.435 345 T N -0.353 114.028 114.554 -0.289 0.000 3.035 345 T HA -0.050 4.380 4.350 0.134 0.000 0.268 345 T C 0.443 175.071 174.700 -0.120 0.000 1.109 345 T CA 0.823 62.805 62.100 -0.196 0.000 1.119 345 T CB -0.525 68.236 68.868 -0.178 0.000 0.900 345 T HN 0.634 nan 8.240 nan 0.000 0.503 346 H N 0.000 119.055 119.070 -0.024 0.000 2.539 346 H HA 0.000 4.636 4.556 0.133 0.000 0.296 346 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 346 H CB 0.000 29.752 29.762 -0.016 0.000 1.292 346 H HN 0.000 nan 8.280 nan 0.000 0.496