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 3cm2_1_F DATA FIRST_RESID 253 DATA SEQUENCE STNLPRNPSM ADYEARIFTF GTWIYSVNKE QLARAGFYAL GEGDKVKCFH DATA SEQUENCE CGGGLTDWKP SEDPWEQHAK WYPGCKYLLE QKGQEYINNI HLTHSLEECL DATA SEQUENCE VRT 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 0.000 174.620 174.600 0.033 0.000 1.055 253 S CA 0.000 58.217 58.200 0.029 0.000 1.107 253 S CB 0.000 63.213 63.200 0.022 0.000 0.593 254 T N 2.431 117.006 114.554 0.036 0.000 2.953 254 T HA 0.256 4.606 4.350 -0.000 0.000 0.247 254 T C 0.606 175.340 174.700 0.058 0.000 1.029 254 T CA 0.710 62.833 62.100 0.038 0.000 1.144 254 T CB -0.747 68.138 68.868 0.028 0.000 0.870 254 T HN 0.634 nan 8.240 nan 0.000 0.446 255 N N 1.031 119.774 118.700 0.071 0.000 2.754 255 N HA -0.122 4.618 4.740 -0.000 0.000 0.248 255 N C -1.216 174.406 175.510 0.187 0.000 1.093 255 N CA -0.314 52.815 53.050 0.133 0.000 0.699 255 N CB -1.633 36.929 38.487 0.125 0.000 1.016 255 N HN 0.300 nan 8.380 nan 0.000 0.552 256 L N -1.111 120.143 121.223 0.051 0.000 2.399 256 L HA 0.641 4.981 4.340 -0.000 0.000 0.265 256 L C -1.919 174.739 176.870 -0.352 0.000 1.089 256 L CA -2.064 52.745 54.840 -0.051 0.000 0.802 256 L CB -0.224 41.824 42.059 -0.019 0.000 1.180 256 L HN -0.219 nan 8.230 nan 0.000 0.454 257 P HA 0.070 nan 4.420 nan 0.000 0.261 257 P C 0.205 177.343 177.300 -0.270 0.000 1.183 257 P CA 0.060 62.772 63.100 -0.647 0.000 0.761 257 P CB 0.506 32.126 31.700 -0.134 0.000 0.785 258 R N 3.001 123.357 120.500 -0.240 0.000 2.115 258 R HA -0.065 4.275 4.340 -0.000 0.000 0.230 258 R C 0.649 176.940 176.300 -0.015 0.000 1.111 258 R CA 1.077 57.124 56.100 -0.089 0.000 0.976 258 R CB -0.005 30.257 30.300 -0.063 0.000 0.870 258 R HN 0.364 nan 8.270 nan 0.000 0.445 259 N N -0.355 118.369 118.700 0.040 0.000 2.841 259 N HA 0.178 4.918 4.740 -0.000 0.000 0.257 259 N C -2.395 173.170 175.510 0.091 0.000 1.396 259 N CA -2.194 50.898 53.050 0.070 0.000 0.823 259 N CB 1.464 40.018 38.487 0.113 0.000 1.162 259 N HN -0.130 nan 8.380 nan 0.000 0.503 260 P HA -0.129 nan 4.420 nan 0.000 0.221 260 P C 1.391 178.674 177.300 -0.029 0.000 1.145 260 P CA 0.913 64.034 63.100 0.035 0.000 0.795 260 P CB 0.338 32.041 31.700 0.006 0.000 0.775 261 S N -1.344 114.321 115.700 -0.058 0.000 2.419 261 S HA -0.110 4.360 4.470 -0.000 0.000 0.233 261 S C 1.528 176.022 174.600 -0.177 0.000 1.016 261 S CA 1.056 59.192 58.200 -0.108 0.000 0.974 261 S CB -0.786 62.346 63.200 -0.113 0.000 0.786 261 S HN -0.062 nan 8.310 nan 0.000 0.492 262 M N 0.960 120.434 119.600 -0.210 0.000 2.475 262 M HA 0.428 4.908 4.480 -0.000 0.000 0.261 262 M C 1.793 177.758 176.300 -0.559 0.000 1.177 262 M CA 0.170 55.275 55.300 -0.325 0.000 0.979 262 M CB -0.711 31.636 32.600 -0.423 0.000 1.482 262 M HN 0.509 nan 8.290 nan 0.000 0.484 263 A N 0.247 122.726 122.820 -0.568 0.000 1.930 263 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 263 A C 0.731 177.924 177.584 -0.651 0.000 1.175 263 A CA 1.039 52.516 52.037 -0.933 0.000 0.627 263 A CB -0.307 18.498 19.000 -0.325 0.000 0.815 263 A HN 0.383 nan 8.150 nan 0.000 0.443 264 D N -1.228 118.971 120.400 -0.337 0.000 2.351 264 D HA 0.151 4.791 4.640 -0.000 0.000 0.251 264 D C 0.603 176.822 176.300 -0.134 0.000 1.137 264 D CA -0.233 53.666 54.000 -0.167 0.000 0.879 264 D CB 0.584 41.324 40.800 -0.100 0.000 1.181 264 D HN 0.381 nan 8.370 nan 0.000 0.448 265 Y N 2.360 122.582 120.300 -0.131 0.000 2.193 265 Y HA -0.291 4.259 4.550 -0.000 0.000 0.285 265 Y C 2.024 177.907 175.900 -0.029 0.000 1.166 265 Y CA 1.897 59.959 58.100 -0.063 0.000 1.181 265 Y CB 0.182 38.641 38.460 -0.003 0.000 0.976 265 Y HN 0.359 nan 8.280 nan 0.000 0.520 266 E N 0.347 120.489 120.200 -0.096 0.000 2.110 266 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 266 E C 2.298 178.804 176.600 -0.156 0.000 0.988 266 E CA 1.333 57.637 56.400 -0.160 0.000 0.804 266 E CB -0.531 29.136 29.700 -0.055 0.000 0.745 266 E HN 0.552 nan 8.360 nan 0.000 0.458 267 A N 0.392 123.137 122.820 -0.126 0.000 2.019 267 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 267 A C 2.027 179.578 177.584 -0.056 0.000 1.164 267 A CA 1.438 53.431 52.037 -0.073 0.000 0.644 267 A CB -0.285 18.639 19.000 -0.126 0.000 0.805 267 A HN 0.124 nan 8.150 nan 0.000 0.449 268 R N -0.606 119.822 120.500 -0.121 0.000 2.080 268 R HA 0.010 4.349 4.340 -0.000 0.000 0.222 268 R C 2.047 178.389 176.300 0.069 0.000 1.107 268 R CA 1.304 57.386 56.100 -0.030 0.000 0.980 268 R CB -0.582 29.733 30.300 0.025 0.000 0.879 268 R HN 0.674 nan 8.270 nan 0.000 0.439 269 I N -0.963 119.546 120.570 -0.101 0.000 2.208 269 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 269 I C 2.163 178.386 176.117 0.177 0.000 1.097 269 I CA 1.320 62.635 61.300 0.026 0.000 1.363 269 I CB -0.776 37.077 38.000 -0.244 0.000 1.051 269 I HN -0.068 nan 8.210 nan 0.000 0.413 270 F N 2.802 122.707 119.950 -0.074 0.000 2.184 270 F HA -0.301 4.226 4.527 -0.000 0.000 0.301 270 F C 2.630 178.398 175.800 -0.055 0.000 1.076 270 F CA 2.044 60.010 58.000 -0.058 0.000 1.295 270 F CB -1.059 37.888 39.000 -0.089 0.000 1.026 270 F HN 0.388 nan 8.300 nan 0.000 0.494 271 T N -3.214 111.259 114.554 -0.134 0.000 3.085 271 T HA -0.124 4.226 4.350 -0.000 0.000 0.263 271 T C 1.625 176.104 174.700 -0.369 0.000 1.127 271 T CA 0.802 62.695 62.100 -0.344 0.000 1.103 271 T CB -1.044 67.597 68.868 -0.378 0.000 0.921 271 T HN 0.224 nan 8.240 nan 0.000 0.510 272 F N 1.294 121.209 119.950 -0.058 0.000 2.727 272 F HA 0.439 4.966 4.527 -0.000 0.000 0.302 272 F C 2.390 178.252 175.800 0.104 0.000 1.097 272 F CA -0.538 57.462 58.000 -0.001 0.000 1.330 272 F CB -0.299 38.587 39.000 -0.190 0.000 1.084 272 F HN 0.252 nan 8.300 nan 0.000 0.578 273 G N 0.427 109.324 108.800 0.161 0.000 2.679 273 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.222 273 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.222 273 G C 1.270 176.264 174.900 0.158 0.000 1.164 273 G CA 1.823 47.002 45.100 0.132 0.000 0.769 273 G HN 0.326 nan 8.290 nan 0.000 0.610 274 T N -0.597 114.052 114.554 0.158 0.000 3.260 274 T HA 0.183 4.533 4.350 -0.000 0.000 0.254 274 T C 0.082 174.898 174.700 0.193 0.000 0.951 274 T CA -0.685 61.492 62.100 0.127 0.000 0.918 274 T CB -0.066 68.835 68.868 0.055 0.000 1.098 274 T HN 0.378 nan 8.240 nan 0.000 0.563 275 W N 3.182 124.541 121.300 0.098 0.000 2.446 275 W HA 0.290 4.950 4.660 -0.000 0.000 0.316 275 W C 0.162 176.703 176.519 0.037 0.000 1.376 275 W CA -0.657 56.779 57.345 0.153 0.000 1.300 275 W CB 0.243 29.849 29.460 0.242 0.000 1.351 275 W HN 0.455 nan 8.180 nan 0.000 0.530 276 I N 3.641 123.865 120.570 -0.578 0.000 3.856 276 I HA 0.262 4.432 4.170 -0.000 0.000 0.330 276 I C -1.107 174.505 176.117 -0.842 0.000 1.546 276 I CA -0.465 60.469 61.300 -0.609 0.000 1.132 276 I CB -0.364 37.289 38.000 -0.577 0.000 1.157 276 I HN 0.123 nan 8.210 nan 0.000 0.440 277 Y N 0.632 120.477 120.300 -0.758 0.000 2.602 277 Y HA 0.429 4.979 4.550 -0.000 0.000 0.330 277 Y C 1.982 177.813 175.900 -0.115 0.000 1.114 277 Y CA -0.093 57.719 58.100 -0.480 0.000 1.182 277 Y CB 1.515 39.563 38.460 -0.687 0.000 1.305 277 Y HN 0.081 nan 8.280 nan 0.000 0.502 278 S N -0.776 115.028 115.700 0.173 0.000 2.370 278 S HA -0.091 4.379 4.470 -0.000 0.000 0.226 278 S C 0.582 175.283 174.600 0.169 0.000 1.033 278 S CA 0.807 59.096 58.200 0.149 0.000 1.011 278 S CB -0.783 62.510 63.200 0.155 0.000 0.852 278 S HN 0.283 nan 8.310 nan 0.000 0.457 279 V N 3.791 123.828 119.914 0.206 0.000 2.583 279 V HA 0.192 4.312 4.120 -0.000 0.000 0.287 279 V C 0.669 176.797 176.094 0.057 0.000 1.051 279 V CA -0.841 61.500 62.300 0.070 0.000 1.010 279 V CB 0.776 32.489 31.823 -0.184 0.000 0.988 279 V HN 0.516 nan 8.190 nan 0.000 0.478 280 N N 4.337 123.008 118.700 -0.049 0.000 2.411 280 N HA -0.024 4.716 4.740 -0.000 0.000 0.261 280 N C 1.299 176.597 175.510 -0.352 0.000 1.248 280 N CA 0.032 53.019 53.050 -0.105 0.000 0.885 280 N CB 0.792 39.238 38.487 -0.068 0.000 1.062 280 N HN 0.807 nan 8.380 nan 0.000 0.471 281 K N 3.017 123.148 120.400 -0.448 0.000 2.148 281 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 281 K C 0.921 177.076 176.600 -0.742 0.000 1.050 281 K CA 1.184 56.886 56.287 -0.974 0.000 0.942 281 K CB 0.079 32.094 32.500 -0.809 0.000 0.724 281 K HN 0.412 nan 8.250 nan 0.000 0.446 282 E N 1.466 121.473 120.200 -0.321 0.000 2.107 282 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 282 E C 2.124 178.675 176.600 -0.081 0.000 0.982 282 E CA 1.180 57.524 56.400 -0.094 0.000 0.809 282 E CB -0.012 29.704 29.700 0.027 0.000 0.756 282 E HN 0.370 nan 8.360 nan 0.000 0.459 283 Q N -0.078 119.632 119.800 -0.150 0.000 2.084 283 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 283 Q C 2.151 178.022 176.000 -0.215 0.000 0.978 283 Q CA 0.943 56.669 55.803 -0.127 0.000 0.844 283 Q CB -0.065 28.620 28.738 -0.090 0.000 0.898 283 Q HN 0.277 nan 8.270 nan 0.000 0.426 284 L N -0.151 120.848 121.223 -0.373 0.000 1.994 284 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 284 L C 2.498 179.305 176.870 -0.106 0.000 1.071 284 L CA 1.146 55.771 54.840 -0.359 0.000 0.745 284 L CB -0.601 40.978 42.059 -0.800 0.000 0.892 284 L HN 0.232 nan 8.230 nan 0.000 0.431 285 A N -0.561 122.132 122.820 -0.212 0.000 1.908 285 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 285 A C 2.380 180.082 177.584 0.197 0.000 1.181 285 A CA 1.429 53.496 52.037 0.050 0.000 0.627 285 A CB -0.486 18.478 19.000 -0.060 0.000 0.818 285 A HN 0.212 nan 8.150 nan 0.000 0.445 286 R N -0.128 120.482 120.500 0.182 0.000 2.091 286 R HA -0.066 4.274 4.340 -0.000 0.000 0.238 286 R C 2.156 178.460 176.300 0.006 0.000 1.136 286 R CA 1.526 57.729 56.100 0.172 0.000 0.959 286 R CB -1.207 29.151 30.300 0.096 0.000 0.856 286 R HN 0.489 nan 8.270 nan 0.000 0.437 287 A N -1.130 121.429 122.820 -0.435 0.000 2.239 287 A HA 0.170 4.490 4.320 -0.000 0.000 0.209 287 A C 1.300 178.680 177.584 -0.340 0.000 1.171 287 A CA 1.300 52.665 52.037 -1.121 0.000 0.768 287 A CB -0.173 18.300 19.000 -0.879 0.000 0.790 287 A HN 0.478 nan 8.150 nan 0.000 0.478 288 G N -2.741 106.021 108.800 -0.064 0.000 2.184 288 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.206 288 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.206 288 G C -0.059 174.762 174.900 -0.131 0.000 0.995 288 G CA -0.096 44.954 45.100 -0.082 0.000 0.651 288 G HN 0.280 nan 8.290 nan 0.000 0.511 289 F N 0.692 120.682 119.950 0.066 0.000 2.378 289 F HA 0.742 5.269 4.527 -0.000 0.000 0.325 289 F C 0.610 176.518 175.800 0.181 0.000 1.097 289 F CA -0.680 57.325 58.000 0.009 0.000 1.079 289 F CB 0.848 39.811 39.000 -0.063 0.000 1.240 289 F HN 0.288 nan 8.300 nan 0.000 0.519 290 Y N -0.457 119.985 120.300 0.236 0.000 2.534 290 Y HA 0.822 5.372 4.550 -0.000 0.000 0.345 290 Y C -0.811 174.890 175.900 -0.331 0.000 1.031 290 Y CA -2.308 55.737 58.100 -0.091 0.000 1.022 290 Y CB 0.449 38.841 38.460 -0.113 0.000 1.292 290 Y HN 0.765 nan 8.280 nan 0.000 0.459 291 A N 2.973 125.335 122.820 -0.763 0.000 2.371 291 A HA 0.494 4.813 4.320 -0.000 0.000 0.257 291 A C 0.263 177.767 177.584 -0.132 0.000 1.089 291 A CA -0.587 51.151 52.037 -0.499 0.000 0.794 291 A CB 0.258 18.856 19.000 -0.669 0.000 1.029 291 A HN 1.023 nan 8.150 nan 0.000 0.488 292 L N 1.089 122.286 121.223 -0.044 0.000 2.515 292 L HA 0.286 4.626 4.340 -0.000 0.000 0.223 292 L C 1.825 178.696 176.870 0.002 0.000 1.079 292 L CA 0.943 55.789 54.840 0.009 0.000 0.857 292 L CB -0.084 41.976 42.059 0.003 0.000 1.050 292 L HN 1.111 nan 8.230 nan 0.000 0.476 293 G N -0.313 108.497 108.800 0.016 0.000 2.953 293 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.201 293 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.201 293 G C 0.262 175.189 174.900 0.043 0.000 1.501 293 G CA -0.400 44.714 45.100 0.023 0.000 1.094 293 G HN 0.203 nan 8.290 nan 0.000 0.555 294 E N 2.473 122.689 120.200 0.027 0.000 2.406 294 E HA 0.399 4.749 4.350 -0.000 0.000 0.258 294 E C 1.477 178.092 176.600 0.025 0.000 1.043 294 E CA 1.033 57.446 56.400 0.022 0.000 0.929 294 E CB 0.039 29.742 29.700 0.006 0.000 0.969 294 E HN 1.462 nan 8.360 nan 0.000 0.462 295 G N 5.255 114.076 108.800 0.036 0.000 2.602 295 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.306 295 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.306 295 G C 0.119 174.936 174.900 -0.139 0.000 1.301 295 G CA 0.540 45.646 45.100 0.009 0.000 0.974 295 G HN 0.801 nan 8.290 nan 0.000 0.547 296 D N 0.698 120.849 120.400 -0.416 0.000 3.072 296 D HA 0.269 4.909 4.640 -0.000 0.000 0.250 296 D C 0.412 176.756 176.300 0.074 0.000 1.304 296 D CA -0.120 53.626 54.000 -0.424 0.000 0.861 296 D CB -0.087 40.155 40.800 -0.930 0.000 1.062 296 D HN 0.537 nan 8.370 nan 0.000 0.481 297 K N 0.339 120.778 120.400 0.065 0.000 2.276 297 K HA 0.390 4.710 4.320 -0.000 0.000 0.283 297 K C -0.080 176.554 176.600 0.056 0.000 1.044 297 K CA -0.585 55.734 56.287 0.053 0.000 0.944 297 K CB 1.736 34.236 32.500 -0.000 0.000 1.012 297 K HN 0.174 nan 8.250 nan 0.000 0.472 298 V N -0.343 119.586 119.914 0.025 0.000 3.007 298 V HA 0.597 4.717 4.120 -0.000 0.000 0.311 298 V C -0.894 175.142 176.094 -0.097 0.000 1.120 298 V CA -1.152 61.105 62.300 -0.070 0.000 0.980 298 V CB 2.000 33.790 31.823 -0.054 0.000 1.033 298 V HN 0.642 nan 8.190 nan 0.000 0.429 299 K N 1.234 121.455 120.400 -0.298 0.000 2.426 299 K HA 0.636 4.955 4.320 -0.000 0.000 0.251 299 K C -1.161 175.257 176.600 -0.304 0.000 0.941 299 K CA -0.477 55.638 56.287 -0.287 0.000 0.808 299 K CB 2.179 34.430 32.500 -0.415 0.000 1.265 299 K HN 1.017 nan 8.250 nan 0.000 0.432 300 C N 4.113 123.288 119.300 -0.208 0.000 2.585 300 C HA 0.194 4.654 4.460 -0.000 0.000 0.406 300 C C 1.867 176.795 174.990 -0.104 0.000 1.312 300 C CA -0.545 58.254 59.018 -0.366 0.000 1.924 300 C CB -1.168 26.268 27.740 -0.506 0.000 2.578 300 C HN 0.939 nan 8.230 nan 0.000 0.580 301 F N 3.613 123.572 119.950 0.016 0.000 2.269 301 F HA -0.025 4.501 4.527 -0.000 0.000 0.301 301 F C 2.064 177.893 175.800 0.048 0.000 1.082 301 F CA 1.920 60.017 58.000 0.160 0.000 1.360 301 F CB -0.769 38.273 39.000 0.070 0.000 1.041 301 F HN 0.811 nan 8.300 nan 0.000 0.512 302 H N 0.595 119.060 119.070 -1.008 0.000 2.361 302 H HA 0.006 4.562 4.556 -0.000 0.000 0.308 302 H C 2.306 177.457 175.328 -0.296 0.000 1.053 302 H CA 1.866 57.441 56.048 -0.788 0.000 1.377 302 H CB -0.279 28.923 29.762 -0.934 0.000 1.434 302 H HN 0.458 nan 8.280 nan 0.000 0.548 303 C N -0.698 118.594 119.300 -0.013 0.000 2.590 303 C HA 0.455 4.915 4.460 -0.000 0.000 0.272 303 C C 1.889 176.832 174.990 -0.079 0.000 1.338 303 C CA 0.675 59.709 59.018 0.026 0.000 1.746 303 C CB -0.078 27.714 27.740 0.086 0.000 2.020 303 C HN 0.750 nan 8.230 nan 0.000 0.531 304 G N 0.457 109.178 108.800 -0.131 0.000 2.179 304 G HA2 0.018 3.978 3.960 -0.000 0.000 0.260 304 G HA3 0.018 3.978 3.960 -0.000 0.000 0.260 304 G C 0.458 175.190 174.900 -0.279 0.000 0.977 304 G CA 0.285 45.300 45.100 -0.143 0.000 0.641 304 G HN 1.288 nan 8.290 nan 0.000 0.533 305 G N 0.188 108.691 108.800 -0.495 0.000 2.365 305 G HA2 0.627 4.587 3.960 -0.000 0.000 0.249 305 G HA3 0.627 4.587 3.960 -0.000 0.000 0.249 305 G C 0.490 175.080 174.900 -0.516 0.000 1.288 305 G CA 0.671 45.092 45.100 -1.131 0.000 0.887 305 G HN 1.273 nan 8.290 nan 0.000 0.524 306 G N 0.113 108.727 108.800 -0.310 0.000 2.448 306 G HA2 0.601 4.561 3.960 -0.000 0.000 0.324 306 G HA3 0.601 4.561 3.960 -0.000 0.000 0.324 306 G C -1.497 173.383 174.900 -0.032 0.000 1.203 306 G CA -0.543 44.510 45.100 -0.079 0.000 0.954 306 G HN 0.532 nan 8.290 nan 0.000 0.480 307 L N 0.984 122.145 121.223 -0.103 0.000 2.455 307 L HA 0.742 5.082 4.340 -0.000 0.000 0.264 307 L C 0.307 177.049 176.870 -0.213 0.000 0.968 307 L CA -0.626 54.029 54.840 -0.309 0.000 0.827 307 L CB 1.970 43.757 42.059 -0.454 0.000 1.317 307 L HN 0.856 nan 8.230 nan 0.000 0.407 308 T N -1.769 112.567 114.554 -0.364 0.000 2.838 308 T HA 0.567 4.917 4.350 -0.000 0.000 0.292 308 T C -0.466 174.031 174.700 -0.338 0.000 1.113 308 T CA -0.728 61.245 62.100 -0.213 0.000 1.008 308 T CB 1.802 70.589 68.868 -0.134 0.000 1.259 308 T HN 0.505 nan 8.240 nan 0.000 0.520 309 D N -0.399 119.920 120.400 -0.135 0.000 2.739 309 D HA -0.120 4.520 4.640 -0.000 0.000 0.240 309 D C -1.345 174.900 176.300 -0.091 0.000 1.114 309 D CA 0.404 54.346 54.000 -0.096 0.000 0.695 309 D CB -1.290 39.440 40.800 -0.117 0.000 1.078 309 D HN 0.548 nan 8.370 nan 0.000 0.434 310 W N 1.996 123.250 121.300 -0.077 0.000 2.381 310 W HA 0.201 4.861 4.660 -0.000 0.000 0.321 310 W C 1.080 177.610 176.519 0.017 0.000 1.407 310 W CA -0.431 56.900 57.345 -0.024 0.000 1.274 310 W CB 0.498 29.956 29.460 -0.003 0.000 1.310 310 W HN -0.152 nan 8.180 nan 0.000 0.551 311 K N 4.663 125.187 120.400 0.207 0.000 2.276 311 K HA 0.067 4.387 4.320 -0.000 0.000 0.259 311 K C -1.488 175.240 176.600 0.213 0.000 1.001 311 K CA -1.480 54.909 56.287 0.169 0.000 0.927 311 K CB -0.104 32.465 32.500 0.116 0.000 0.969 311 K HN 0.133 nan 8.250 nan 0.000 0.490 312 P HA -0.102 nan 4.420 nan 0.000 0.221 312 P C 0.954 178.341 177.300 0.145 0.000 1.150 312 P CA 1.125 64.313 63.100 0.147 0.000 0.800 312 P CB 0.186 31.949 31.700 0.105 0.000 0.787 313 S N -1.953 113.829 115.700 0.138 0.000 2.528 313 S HA 0.044 4.514 4.470 -0.000 0.000 0.219 313 S C 0.727 175.426 174.600 0.165 0.000 0.985 313 S CA -0.086 58.191 58.200 0.129 0.000 0.914 313 S CB -0.775 62.485 63.200 0.100 0.000 0.776 313 S HN 0.152 nan 8.310 nan 0.000 0.526 314 E N 1.907 122.239 120.200 0.221 0.000 2.360 314 E HA 0.248 4.598 4.350 -0.000 0.000 0.269 314 E C -1.067 175.739 176.600 0.342 0.000 1.022 314 E CA -0.201 56.368 56.400 0.282 0.000 0.887 314 E CB 0.517 30.404 29.700 0.313 0.000 0.990 314 E HN 0.293 nan 8.360 nan 0.000 0.426 315 D N 3.410 124.012 120.400 0.337 0.000 2.232 315 D HA 0.136 4.776 4.640 -0.000 0.000 0.242 315 D C -1.914 174.663 176.300 0.461 0.000 1.093 315 D CA -2.193 52.014 54.000 0.344 0.000 0.845 315 D CB 1.383 42.377 40.800 0.323 0.000 1.124 315 D HN 0.042 nan 8.370 nan 0.000 0.467 316 P HA -0.149 nan 4.420 nan 0.000 0.215 316 P C 0.922 178.561 177.300 0.566 0.000 1.163 316 P CA 1.359 64.691 63.100 0.386 0.000 0.894 316 P CB 0.020 31.737 31.700 0.028 0.000 0.791 317 W N 0.213 121.795 121.300 0.471 0.000 2.358 317 W HA -0.136 4.524 4.660 -0.000 0.000 0.303 317 W C 2.491 179.332 176.519 0.537 0.000 1.208 317 W CA 0.778 58.394 57.345 0.450 0.000 1.274 317 W CB -0.468 29.143 29.460 0.251 0.000 1.138 317 W HN 0.049 nan 8.180 nan 0.000 0.515 318 E N -0.319 120.314 120.200 0.722 0.000 2.047 318 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 318 E C 2.202 179.069 176.600 0.445 0.000 0.987 318 E CA 0.994 57.704 56.400 0.516 0.000 0.799 318 E CB -0.332 29.589 29.700 0.369 0.000 0.752 318 E HN 0.245 nan 8.360 nan 0.000 0.449 319 Q N -0.030 120.056 119.800 0.477 0.000 2.084 319 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 319 Q C 1.997 178.353 176.000 0.594 0.000 0.978 319 Q CA 1.335 57.402 55.803 0.440 0.000 0.844 319 Q CB -0.577 28.323 28.738 0.270 0.000 0.898 319 Q HN 0.559 nan 8.270 nan 0.000 0.426 320 H N 0.035 119.479 119.070 0.623 0.000 2.319 320 H HA -0.137 4.419 4.556 -0.000 0.000 0.297 320 H C 1.843 177.492 175.328 0.535 0.000 1.097 320 H CA 1.293 57.761 56.048 0.701 0.000 1.285 320 H CB 0.320 30.506 29.762 0.705 0.000 1.368 320 H HN 0.299 nan 8.280 nan 0.000 0.495 321 A N 0.854 124.032 122.820 0.597 0.000 1.929 321 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 321 A C 2.264 180.041 177.584 0.321 0.000 1.176 321 A CA 1.332 53.618 52.037 0.416 0.000 0.628 321 A CB -0.424 18.833 19.000 0.429 0.000 0.816 321 A HN 0.441 nan 8.150 nan 0.000 0.444 322 K N -1.394 119.076 120.400 0.117 0.000 2.032 322 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 322 K C 1.808 178.227 176.600 -0.302 0.000 1.048 322 K CA 1.909 57.996 56.287 -0.333 0.000 0.927 322 K CB -0.280 31.905 32.500 -0.524 0.000 0.712 322 K HN 0.638 nan 8.250 nan 0.000 0.441 323 W N -0.686 120.505 121.300 -0.181 0.000 2.525 323 W HA 0.040 4.700 4.660 -0.000 0.000 0.288 323 W C 0.336 176.489 176.519 -0.610 0.000 1.200 323 W CA 0.184 57.210 57.345 -0.532 0.000 1.349 323 W CB 0.279 29.208 29.460 -0.884 0.000 1.102 323 W HN -0.006 nan 8.180 nan 0.000 0.558 324 Y N 0.356 120.934 120.300 0.463 0.000 2.495 324 Y HA 0.273 4.823 4.550 -0.000 0.000 0.362 324 Y C -1.694 174.370 175.900 0.272 0.000 0.956 324 Y CA -2.114 56.200 58.100 0.356 0.000 1.127 324 Y CB 0.116 38.811 38.460 0.391 0.000 1.173 324 Y HN -0.192 nan 8.280 nan 0.000 0.639 325 P HA -0.115 nan 4.420 nan 0.000 0.225 325 P C 1.510 178.858 177.300 0.080 0.000 1.148 325 P CA 1.289 64.471 63.100 0.137 0.000 0.779 325 P CB 0.316 31.977 31.700 -0.064 0.000 0.780 326 G N -0.442 108.426 108.800 0.114 0.000 2.650 326 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.214 326 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.214 326 G C 0.543 175.479 174.900 0.061 0.000 1.136 326 G CA -0.145 44.999 45.100 0.074 0.000 0.789 326 G HN 0.394 nan 8.290 nan 0.000 0.536 327 C N 0.899 120.249 119.300 0.084 0.000 2.642 327 C HA 0.282 4.742 4.460 -0.000 0.000 0.420 327 C C 2.180 177.108 174.990 -0.103 0.000 1.349 327 C CA -0.130 58.902 59.018 0.023 0.000 1.821 327 C CB 0.565 28.357 27.740 0.086 0.000 2.637 327 C HN 0.586 nan 8.230 nan 0.000 0.605 328 K N 3.351 123.600 120.400 -0.253 0.000 2.103 328 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 328 K C 1.655 178.064 176.600 -0.318 0.000 1.052 328 K CA 1.496 57.597 56.287 -0.309 0.000 0.945 328 K CB -0.362 31.936 32.500 -0.338 0.000 0.722 328 K HN 0.903 nan 8.250 nan 0.000 0.443 329 Y N 1.308 121.254 120.300 -0.590 0.000 2.145 329 Y HA -0.249 4.301 4.550 -0.000 0.000 0.286 329 Y C 1.883 177.743 175.900 -0.066 0.000 1.145 329 Y CA 1.619 59.577 58.100 -0.237 0.000 1.148 329 Y CB -0.453 37.905 38.460 -0.171 0.000 0.981 329 Y HN 0.117 nan 8.280 nan 0.000 0.507 330 L N -0.110 121.042 121.223 -0.118 0.000 2.042 330 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 330 L C 2.303 179.021 176.870 -0.253 0.000 1.076 330 L CA 1.947 56.680 54.840 -0.178 0.000 0.749 330 L CB -1.135 40.791 42.059 -0.222 0.000 0.893 330 L HN 0.432 nan 8.230 nan 0.000 0.432 331 L N 0.146 121.258 121.223 -0.184 0.000 2.017 331 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 331 L C 2.540 179.297 176.870 -0.189 0.000 1.073 331 L CA 2.276 57.024 54.840 -0.153 0.000 0.745 331 L CB -0.820 41.177 42.059 -0.102 0.000 0.894 331 L HN 0.642 nan 8.230 nan 0.000 0.432 332 E N -2.099 117.983 120.200 -0.197 0.000 2.435 332 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 332 E C 1.575 178.024 176.600 -0.253 0.000 1.029 332 E CA 0.317 56.612 56.400 -0.175 0.000 0.865 332 E CB -0.191 29.450 29.700 -0.098 0.000 0.833 332 E HN 0.576 nan 8.360 nan 0.000 0.510 333 Q N 0.199 119.756 119.800 -0.406 0.000 2.339 333 Q HA 0.096 4.436 4.340 -0.000 0.000 0.205 333 Q C 1.366 176.986 176.000 -0.634 0.000 0.925 333 Q CA 0.721 56.212 55.803 -0.520 0.000 0.898 333 Q CB 0.585 28.906 28.738 -0.694 0.000 1.013 333 Q HN 0.180 nan 8.270 nan 0.000 0.504 334 K N -1.059 118.964 120.400 -0.629 0.000 2.511 334 K HA 0.266 4.586 4.320 -0.000 0.000 0.206 334 K C 0.611 177.016 176.600 -0.324 0.000 1.333 334 K CA 0.804 56.682 56.287 -0.682 0.000 0.957 334 K CB 1.469 33.296 32.500 -1.122 0.000 1.172 334 K HN 0.186 nan 8.250 nan 0.000 0.547 335 G N 1.968 110.639 108.800 -0.215 0.000 2.730 335 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.686 335 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.686 335 G C 0.389 175.274 174.900 -0.025 0.000 1.343 335 G CA -0.092 44.947 45.100 -0.101 0.000 0.826 335 G HN 0.091 nan 8.290 nan 0.000 0.582 336 Q N -0.025 119.762 119.800 -0.022 0.000 2.077 336 Q HA -0.171 4.169 4.340 -0.000 0.000 0.206 336 Q C 2.459 178.470 176.000 0.017 0.000 0.989 336 Q CA 2.073 57.873 55.803 -0.006 0.000 0.853 336 Q CB -0.106 28.622 28.738 -0.017 0.000 0.907 336 Q HN 0.759 nan 8.270 nan 0.000 0.418 337 E N 0.307 120.518 120.200 0.019 0.000 2.038 337 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 337 E C 1.878 178.501 176.600 0.038 0.000 1.000 337 E CA 1.196 57.608 56.400 0.020 0.000 0.803 337 E CB -0.591 29.119 29.700 0.015 0.000 0.750 337 E HN 0.452 nan 8.360 nan 0.000 0.448 338 Y N 1.649 121.917 120.300 -0.053 0.000 2.081 338 Y HA -0.267 4.283 4.550 -0.000 0.000 0.280 338 Y C 2.332 178.230 175.900 -0.003 0.000 1.163 338 Y CA 1.848 59.920 58.100 -0.048 0.000 1.135 338 Y CB -0.391 38.002 38.460 -0.111 0.000 0.970 338 Y HN -0.089 nan 8.280 nan 0.000 0.498 339 I N 0.458 121.126 120.570 0.163 0.000 2.142 339 I HA -0.372 3.798 4.170 -0.000 0.000 0.240 339 I C 1.993 178.138 176.117 0.048 0.000 1.078 339 I CA 1.663 63.034 61.300 0.120 0.000 1.343 339 I CB -0.573 37.492 38.000 0.108 0.000 1.046 339 I HN 0.304 nan 8.210 nan 0.000 0.405 340 N N 0.759 119.466 118.700 0.012 0.000 2.289 340 N HA -0.151 4.589 4.740 -0.000 0.000 0.184 340 N C 1.496 177.013 175.510 0.012 0.000 1.016 340 N CA 0.979 54.034 53.050 0.008 0.000 0.872 340 N CB -0.609 37.870 38.487 -0.012 0.000 0.973 340 N HN 0.457 nan 8.380 nan 0.000 0.433 341 N N 0.820 119.493 118.700 -0.044 0.000 2.058 341 N HA -0.087 4.653 4.740 -0.000 0.000 0.191 341 N C 1.560 177.028 175.510 -0.069 0.000 1.037 341 N CA 0.812 53.817 53.050 -0.075 0.000 0.848 341 N CB 0.042 38.451 38.487 -0.130 0.000 1.021 341 N HN 0.077 nan 8.380 nan 0.000 0.422 342 I N 1.281 121.778 120.570 -0.122 0.000 2.151 342 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 342 I C 1.979 178.123 176.117 0.044 0.000 1.080 342 I CA 1.680 62.952 61.300 -0.047 0.000 1.339 342 I CB -1.669 36.283 38.000 -0.079 0.000 1.039 342 I HN 0.213 nan 8.210 nan 0.000 0.409 343 H N 0.323 119.383 119.070 -0.017 0.000 2.357 343 H HA -0.045 4.511 4.556 -0.000 0.000 0.301 343 H C 2.338 177.670 175.328 0.006 0.000 1.082 343 H CA 1.220 57.257 56.048 -0.019 0.000 1.342 343 H CB -0.310 29.419 29.762 -0.055 0.000 1.389 343 H HN 0.195 nan 8.280 nan 0.000 0.511 344 L N -0.518 120.759 121.223 0.090 0.000 2.046 344 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 344 L C 2.342 179.214 176.870 0.003 0.000 1.077 344 L CA 1.567 56.427 54.840 0.034 0.000 0.747 344 L CB -0.532 41.533 42.059 0.010 0.000 0.896 344 L HN 0.321 nan 8.230 nan 0.000 0.432 345 T N -1.997 112.547 114.554 -0.017 0.000 2.684 345 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 345 T C 1.822 176.449 174.700 -0.122 0.000 1.036 345 T CA 1.226 63.278 62.100 -0.080 0.000 1.148 345 T CB -0.347 68.451 68.868 -0.118 0.000 0.863 345 T HN 0.390 nan 8.240 nan 0.000 0.436 346 H N 0.741 119.738 119.070 -0.122 0.000 2.387 346 H HA 0.018 4.574 4.556 -0.000 0.000 0.299 346 H C 2.709 177.975 175.328 -0.104 0.000 1.090 346 H CA 1.456 57.419 56.048 -0.140 0.000 1.332 346 H CB -0.134 29.488 29.762 -0.234 0.000 1.386 346 H HN 0.299 nan 8.280 nan 0.000 0.516 347 S N 0.740 116.458 115.700 0.031 0.000 2.382 347 S HA -0.084 4.386 4.470 -0.000 0.000 0.228 347 S C 2.274 176.865 174.600 -0.015 0.000 1.027 347 S CA 0.395 58.598 58.200 0.004 0.000 0.991 347 S CB -0.165 63.042 63.200 0.013 0.000 0.823 347 S HN 0.294 nan 8.310 nan 0.000 0.469 348 L N 1.378 122.585 121.223 -0.027 0.000 2.044 348 L HA -0.072 4.268 4.340 -0.000 0.000 0.205 348 L C 2.768 179.611 176.870 -0.045 0.000 1.075 348 L CA 1.545 56.364 54.840 -0.035 0.000 0.747 348 L CB -0.467 41.568 42.059 -0.040 0.000 0.903 348 L HN 0.338 nan 8.230 nan 0.000 0.435 349 E N 0.610 120.769 120.200 -0.068 0.000 2.033 349 E HA -0.300 4.050 4.350 -0.000 0.000 0.199 349 E C 1.842 178.412 176.600 -0.051 0.000 1.011 349 E CA 1.989 58.343 56.400 -0.076 0.000 0.815 349 E CB -0.080 29.543 29.700 -0.129 0.000 0.755 349 E HN 0.554 nan 8.360 nan 0.000 0.451 350 E N -0.091 120.084 120.200 -0.042 0.000 2.070 350 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 350 E C 2.363 178.948 176.600 -0.025 0.000 1.004 350 E CA 1.470 57.853 56.400 -0.029 0.000 0.805 350 E CB -0.358 29.329 29.700 -0.022 0.000 0.744 350 E HN 0.319 nan 8.360 nan 0.000 0.451 351 C N 0.462 119.748 119.300 -0.024 0.000 2.432 351 C HA -0.101 4.359 4.460 -0.000 0.000 0.277 351 C C 2.523 177.502 174.990 -0.020 0.000 1.249 351 C CA 0.627 59.633 59.018 -0.020 0.000 1.725 351 C CB -0.921 26.808 27.740 -0.018 0.000 2.028 351 C HN 0.383 nan 8.230 nan 0.000 0.477 352 L N 0.001 121.210 121.223 -0.024 0.000 2.141 352 L HA -0.044 4.296 4.340 -0.000 0.000 0.209 352 L C 2.305 179.163 176.870 -0.021 0.000 1.094 352 L CA 0.937 55.763 54.840 -0.023 0.000 0.763 352 L CB -0.530 41.513 42.059 -0.027 0.000 0.908 352 L HN 0.207 nan 8.230 nan 0.000 0.437 353 V N -0.105 119.795 119.914 -0.023 0.000 3.590 353 V HA -0.143 3.977 4.120 -0.000 0.000 0.272 353 V C 2.021 178.105 176.094 -0.016 0.000 1.233 353 V CA 0.940 63.228 62.300 -0.021 0.000 1.182 353 V CB -0.423 31.386 31.823 -0.023 0.000 0.901 353 V HN 0.367 nan 8.190 nan 0.000 0.485 354 R N -0.619 119.872 120.500 -0.015 0.000 2.086 354 R HA 0.292 4.632 4.340 -0.000 0.000 0.194 354 R C 0.488 176.782 176.300 -0.010 0.000 1.312 354 R CA 1.222 57.315 56.100 -0.012 0.000 1.145 354 R CB 0.600 30.893 30.300 -0.012 0.000 1.050 354 R HN 0.441 nan 8.270 nan 0.000 0.479 355 T N 0.000 114.548 114.554 -0.010 0.000 3.816 355 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 355 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 355 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 355 T HN 0.000 nan 8.240 nan 0.000 0.658