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 1oey_1_J DATA FIRST_RESID 235 DATA SEQUENCE HXTNWLRVYY YEDTISTIKD IAVEEDLSST PLLKDLLELT RREFQREDIA DATA SEQUENCE LNYRDAEGDL VRLLSDEDVA LXVRQARGLP SQKRLFPWKL HITQKDNYRV DATA SEQUENCE YNTXP 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 235 H HA 0.000 nan 4.556 nan 0.000 0.296 235 H C 0.000 175.340 175.328 0.020 0.000 0.993 235 H CA 0.000 56.065 56.048 0.028 0.000 1.023 235 H CB 0.000 29.799 29.762 0.062 0.000 1.292 238 N N 1.041 119.417 118.700 -0.539 0.000 2.509 238 N HA 0.549 5.282 4.740 -0.012 0.000 0.287 238 N C -1.193 174.059 175.510 -0.429 0.000 1.121 238 N CA -0.312 52.501 53.050 -0.395 0.000 0.977 238 N CB 0.925 39.222 38.487 -0.316 0.000 1.167 238 N HN 0.577 nan 8.380 nan 0.000 0.476 239 W N 1.371 122.664 121.300 -0.013 0.000 2.781 239 W HA 0.386 5.039 4.660 -0.012 0.000 0.333 239 W C -0.559 176.044 176.519 0.140 0.000 1.047 239 W CA -0.854 56.521 57.345 0.049 0.000 1.236 239 W CB 1.141 30.598 29.460 -0.005 0.000 1.394 239 W HN 0.200 nan 8.180 nan 0.000 0.466 240 L N 4.710 126.142 121.223 0.348 0.000 2.257 240 L HA 0.497 4.830 4.340 -0.012 0.000 0.290 240 L C 0.232 177.125 176.870 0.038 0.000 1.044 240 L CA -0.791 54.102 54.840 0.089 0.000 0.810 240 L CB 0.545 42.503 42.059 -0.168 0.000 1.193 240 L HN 0.458 nan 8.230 nan 0.000 0.425 241 R N 4.568 125.034 120.500 -0.057 0.000 2.298 241 R HA 0.624 4.957 4.340 -0.012 0.000 0.310 241 R C -1.062 175.090 176.300 -0.247 0.000 1.068 241 R CA -0.377 55.631 56.100 -0.153 0.000 0.957 241 R CB 0.849 31.012 30.300 -0.229 0.000 1.003 241 R HN 0.644 nan 8.270 nan 0.000 0.454 242 V N 2.426 122.213 119.914 -0.213 0.000 2.680 242 V HA 0.532 4.645 4.120 -0.012 0.000 0.309 242 V C -1.488 174.441 176.094 -0.274 0.000 1.052 242 V CA -0.972 61.221 62.300 -0.178 0.000 0.908 242 V CB 1.629 33.506 31.823 0.090 0.000 1.001 242 V HN 0.656 nan 8.190 nan 0.000 0.431 243 Y N 3.900 124.145 120.300 -0.091 0.000 2.335 243 Y HA 0.597 5.140 4.550 -0.012 0.000 0.339 243 Y C -0.512 175.356 175.900 -0.053 0.000 0.987 243 Y CA -0.799 57.201 58.100 -0.166 0.000 1.140 243 Y CB 1.460 39.690 38.460 -0.385 0.000 1.173 243 Y HN 0.807 nan 8.280 nan 0.000 0.486 244 Y N 4.374 124.624 120.300 -0.082 0.000 2.334 244 Y HA 0.449 4.992 4.550 -0.011 0.000 0.336 244 Y C -1.509 174.328 175.900 -0.105 0.000 0.960 244 Y CA -1.649 56.363 58.100 -0.148 0.000 1.164 244 Y CB 0.280 38.577 38.460 -0.271 0.000 1.155 244 Y HN 0.554 nan 8.280 nan 0.000 0.478 245 Y N 4.100 124.072 120.300 -0.546 0.000 2.313 245 Y HA 0.334 4.878 4.550 -0.010 0.000 0.332 245 Y C 0.140 175.731 175.900 -0.514 0.000 1.071 245 Y CA -0.457 57.406 58.100 -0.395 0.000 1.169 245 Y CB 1.159 39.460 38.460 -0.264 0.000 1.192 245 Y HN 0.538 nan 8.280 nan 0.000 0.487 246 E N 2.972 123.065 120.200 -0.177 0.000 2.129 246 E HA 0.169 4.512 4.350 -0.012 0.000 0.268 246 E C -0.390 176.182 176.600 -0.047 0.000 0.900 246 E CA -0.270 56.058 56.400 -0.120 0.000 0.755 246 E CB 0.867 30.526 29.700 -0.068 0.000 1.117 246 E HN 0.763 nan 8.360 nan 0.000 0.410 247 D N 1.258 121.629 120.400 -0.048 0.000 3.740 247 D HA -0.324 4.310 4.640 -0.012 0.000 0.147 247 D C 0.903 177.213 176.300 0.018 0.000 0.885 247 D CA 2.938 56.920 54.000 -0.031 0.000 1.051 247 D CB -0.686 40.101 40.800 -0.023 0.000 0.480 247 D HN 0.537 nan 8.370 nan 0.000 0.469 248 T N -1.556 113.016 114.554 0.030 0.000 3.086 248 T HA 0.385 4.728 4.350 -0.012 0.000 0.250 248 T C 1.088 175.858 174.700 0.117 0.000 1.074 248 T CA -0.078 62.073 62.100 0.084 0.000 0.988 248 T CB -0.155 68.725 68.868 0.020 0.000 0.988 248 T HN 0.364 nan 8.240 nan 0.000 0.530 249 I N 2.754 123.339 120.570 0.025 0.000 2.412 249 I HA 0.447 4.610 4.170 -0.012 0.000 0.296 249 I C 0.208 176.179 176.117 -0.243 0.000 0.987 249 I CA -0.887 60.361 61.300 -0.087 0.000 1.180 249 I CB 1.964 39.928 38.000 -0.061 0.000 1.340 249 I HN 0.236 nan 8.210 nan 0.000 0.455 250 S N 3.083 118.513 115.700 -0.449 0.000 2.638 250 S HA 0.757 5.220 4.470 -0.012 0.000 0.298 250 S C -0.268 174.221 174.600 -0.185 0.000 1.111 250 S CA -0.597 57.273 58.200 -0.550 0.000 1.027 250 S CB 1.838 64.411 63.200 -1.046 0.000 1.064 250 S HN 0.677 nan 8.310 nan 0.000 0.525 251 T N -0.579 113.949 114.554 -0.043 0.000 2.940 251 T HA 0.718 5.061 4.350 -0.012 0.000 0.288 251 T C -0.286 174.487 174.700 0.122 0.000 1.033 251 T CA -0.900 61.237 62.100 0.063 0.000 1.033 251 T CB 0.528 69.461 68.868 0.109 0.000 1.079 251 T HN 0.628 nan 8.240 nan 0.000 0.496 252 I N 1.306 121.933 120.570 0.096 0.000 2.392 252 I HA 0.545 4.708 4.170 -0.012 0.000 0.295 252 I C 0.053 176.194 176.117 0.040 0.000 0.985 252 I CA -0.752 60.575 61.300 0.046 0.000 1.221 252 I CB 1.697 39.704 38.000 0.011 0.000 1.366 252 I HN 0.651 nan 8.210 nan 0.000 0.467 253 K N 4.707 125.130 120.400 0.039 0.000 2.482 253 K HA 0.363 4.676 4.320 -0.012 0.000 0.251 253 K C -1.728 174.875 176.600 0.006 0.000 0.936 253 K CA -0.669 55.641 56.287 0.039 0.000 0.791 253 K CB 1.647 34.224 32.500 0.128 0.000 1.213 253 K HN 0.426 nan 8.250 nan 0.000 0.428 254 D N 4.315 124.697 120.400 -0.029 0.000 2.233 254 D HA 0.359 4.992 4.640 -0.012 0.000 0.240 254 D C -0.432 176.013 176.300 0.243 0.000 1.074 254 D CA -0.106 53.910 54.000 0.026 0.000 0.838 254 D CB 1.305 41.968 40.800 -0.230 0.000 1.124 254 D HN 0.439 nan 8.370 nan 0.000 0.475 255 I N 1.654 122.431 120.570 0.346 0.000 2.418 255 I HA 0.333 4.496 4.170 -0.012 0.000 0.287 255 I C 0.347 176.612 176.117 0.246 0.000 1.008 255 I CA -0.983 60.480 61.300 0.272 0.000 1.104 255 I CB 1.823 39.895 38.000 0.119 0.000 1.264 255 I HN 0.291 nan 8.210 nan 0.000 0.438 256 A N 6.586 129.423 122.820 0.028 0.000 2.520 256 A HA 0.473 4.786 4.320 -0.012 0.000 0.245 256 A C -0.288 177.190 177.584 -0.176 0.000 1.072 256 A CA 0.145 51.941 52.037 -0.400 0.000 0.761 256 A CB 0.101 18.840 19.000 -0.436 0.000 1.004 256 A HN 0.493 nan 8.150 nan 0.000 0.499 257 V N 3.352 123.164 119.914 -0.171 0.000 2.623 257 V HA 0.200 4.313 4.120 -0.012 0.000 0.304 257 V C 0.606 176.672 176.094 -0.047 0.000 1.054 257 V CA -0.466 61.819 62.300 -0.026 0.000 0.882 257 V CB 1.548 33.456 31.823 0.141 0.000 1.002 257 V HN 1.092 nan 8.190 nan 0.000 0.424 258 E N 1.683 121.860 120.200 -0.039 0.000 2.208 258 E HA -0.090 4.253 4.350 -0.012 0.000 0.193 258 E C 0.121 176.720 176.600 -0.002 0.000 0.988 258 E CA 0.565 56.936 56.400 -0.049 0.000 0.828 258 E CB 0.349 30.027 29.700 -0.037 0.000 0.763 258 E HN 0.697 nan 8.360 nan 0.000 0.478 259 E N 1.399 121.644 120.200 0.076 0.000 2.392 259 E HA 0.058 4.401 4.350 -0.012 0.000 0.259 259 E C -0.668 176.021 176.600 0.148 0.000 1.108 259 E CA -0.132 56.340 56.400 0.120 0.000 0.916 259 E CB 0.503 30.301 29.700 0.163 0.000 0.989 259 E HN -0.040 nan 8.360 nan 0.000 0.432 260 D N 0.596 121.061 120.400 0.108 0.000 2.455 260 D HA -0.047 4.586 4.640 -0.012 0.000 0.241 260 D C 0.835 177.160 176.300 0.042 0.000 1.138 260 D CA 0.246 54.271 54.000 0.041 0.000 0.877 260 D CB 0.566 41.392 40.800 0.043 0.000 1.187 260 D HN 0.384 nan 8.370 nan 0.000 0.451 261 L N 2.403 123.483 121.223 -0.239 0.000 2.189 261 L HA -0.202 4.131 4.340 -0.012 0.000 0.214 261 L C 2.231 179.064 176.870 -0.061 0.000 1.097 261 L CA 1.289 55.806 54.840 -0.538 0.000 0.764 261 L CB -0.525 41.242 42.059 -0.487 0.000 0.900 261 L HN 0.503 nan 8.230 nan 0.000 0.436 262 S N -1.548 114.184 115.700 0.052 0.000 2.562 262 S HA -0.014 4.449 4.470 -0.012 0.000 0.221 262 S C 1.003 175.733 174.600 0.217 0.000 0.975 262 S CA 0.061 58.337 58.200 0.126 0.000 0.918 262 S CB -0.252 62.987 63.200 0.065 0.000 0.772 262 S HN 0.434 nan 8.310 nan 0.000 0.531 263 S N 0.641 116.522 115.700 0.301 0.000 2.687 263 S HA 0.599 5.062 4.470 -0.012 0.000 0.283 263 S C -0.386 174.373 174.600 0.266 0.000 1.170 263 S CA -0.611 57.735 58.200 0.244 0.000 1.008 263 S CB 1.208 64.532 63.200 0.207 0.000 1.026 263 S HN 0.172 nan 8.310 nan 0.000 0.541 264 T N 3.573 118.194 114.554 0.112 0.000 2.788 264 T HA 0.545 4.888 4.350 -0.012 0.000 0.296 264 T C -2.300 172.385 174.700 -0.024 0.000 1.009 264 T CA -0.835 61.257 62.100 -0.014 0.000 0.949 264 T CB 0.898 69.734 68.868 -0.054 0.000 0.946 264 T HN 0.655 nan 8.240 nan 0.000 0.453 265 P HA 0.424 nan 4.420 nan 0.000 0.279 265 P C -0.461 176.800 177.300 -0.066 0.000 1.252 265 P CA -0.726 62.354 63.100 -0.034 0.000 0.811 265 P CB 1.065 32.756 31.700 -0.016 0.000 1.035 266 L N 1.551 122.755 121.223 -0.032 0.000 2.436 266 L HA 0.090 4.423 4.340 -0.012 0.000 0.265 266 L C 2.059 178.913 176.870 -0.027 0.000 1.168 266 L CA -0.738 54.083 54.840 -0.031 0.000 0.815 266 L CB 0.325 42.377 42.059 -0.012 0.000 1.109 266 L HN 0.321 nan 8.230 nan 0.000 0.462 267 L N 2.469 123.676 121.223 -0.026 0.000 2.012 267 L HA -0.208 4.125 4.340 -0.012 0.000 0.210 267 L C 2.471 179.348 176.870 0.012 0.000 1.073 267 L CA 1.917 56.752 54.840 -0.009 0.000 0.748 267 L CB -0.682 41.374 42.059 -0.004 0.000 0.891 267 L HN 0.676 nan 8.230 nan 0.000 0.431 268 K N -0.897 119.510 120.400 0.011 0.000 2.152 268 K HA -0.205 4.108 4.320 -0.012 0.000 0.206 268 K C 1.619 178.234 176.600 0.025 0.000 1.048 268 K CA 1.735 58.034 56.287 0.019 0.000 0.933 268 K CB -0.121 32.387 32.500 0.014 0.000 0.721 268 K HN 0.446 nan 8.250 nan 0.000 0.447 269 D N 0.635 121.047 120.400 0.020 0.000 2.183 269 D HA -0.104 4.529 4.640 -0.012 0.000 0.203 269 D C 1.940 178.264 176.300 0.039 0.000 0.969 269 D CA 0.767 54.783 54.000 0.026 0.000 0.842 269 D CB 0.007 40.820 40.800 0.021 0.000 0.957 269 D HN 0.243 nan 8.370 nan 0.000 0.484 270 L N 0.295 121.544 121.223 0.043 0.000 2.093 270 L HA -0.099 4.234 4.340 -0.012 0.000 0.208 270 L C 2.505 179.425 176.870 0.083 0.000 1.085 270 L CA 0.541 55.423 54.840 0.070 0.000 0.755 270 L CB -0.292 41.810 42.059 0.072 0.000 0.904 270 L HN 0.016 nan 8.230 nan 0.000 0.435 271 L N -0.007 121.258 121.223 0.069 0.000 2.083 271 L HA -0.219 4.114 4.340 -0.012 0.000 0.209 271 L C 2.724 179.639 176.870 0.075 0.000 1.083 271 L CA 1.622 56.507 54.840 0.075 0.000 0.752 271 L CB -0.510 41.584 42.059 0.059 0.000 0.899 271 L HN 0.418 nan 8.230 nan 0.000 0.433 272 E N 0.571 120.806 120.200 0.059 0.000 2.152 272 E HA -0.247 4.096 4.350 -0.012 0.000 0.192 272 E C 2.301 178.935 176.600 0.058 0.000 0.983 272 E CA 0.961 57.392 56.400 0.051 0.000 0.818 272 E CB -0.455 29.266 29.700 0.036 0.000 0.758 272 E HN 0.509 nan 8.360 nan 0.000 0.467 273 L N 2.014 123.276 121.223 0.065 0.000 2.046 273 L HA -0.166 4.167 4.340 -0.012 0.000 0.208 273 L C 2.605 179.543 176.870 0.114 0.000 1.077 273 L CA 2.340 57.223 54.840 0.071 0.000 0.747 273 L CB -0.582 41.520 42.059 0.071 0.000 0.896 273 L HN 0.372 nan 8.230 nan 0.000 0.432 274 T N -2.940 111.710 114.554 0.160 0.000 2.812 274 T HA -0.212 4.131 4.350 -0.012 0.000 0.264 274 T C 2.038 176.885 174.700 0.245 0.000 1.042 274 T CA 1.074 63.337 62.100 0.270 0.000 1.140 274 T CB -0.491 68.514 68.868 0.227 0.000 0.870 274 T HN 0.370 nan 8.240 nan 0.000 0.445 275 R N 0.929 121.517 120.500 0.147 0.000 2.091 275 R HA -0.085 4.249 4.340 -0.012 0.000 0.238 275 R C 2.738 179.077 176.300 0.065 0.000 1.136 275 R CA 1.542 57.706 56.100 0.106 0.000 0.959 275 R CB -0.217 30.128 30.300 0.074 0.000 0.856 275 R HN 0.272 nan 8.270 nan 0.000 0.437 276 R N 0.652 121.177 120.500 0.041 0.000 2.096 276 R HA -0.091 4.242 4.340 -0.012 0.000 0.235 276 R C 1.773 178.037 176.300 -0.060 0.000 1.127 276 R CA 1.699 57.797 56.100 -0.003 0.000 0.968 276 R CB -0.041 30.256 30.300 -0.005 0.000 0.861 276 R HN 0.268 nan 8.270 nan 0.000 0.440 277 E N -1.294 118.850 120.200 -0.093 0.000 2.140 277 E HA -0.011 4.332 4.350 -0.012 0.000 0.191 277 E C 1.131 177.374 176.600 -0.596 0.000 0.973 277 E CA 0.871 57.062 56.400 -0.348 0.000 0.829 277 E CB 0.103 29.539 29.700 -0.440 0.000 0.781 277 E HN 0.360 nan 8.360 nan 0.000 0.466 278 F N 0.451 120.346 119.950 -0.092 0.000 2.706 278 F HA 0.191 4.711 4.527 -0.011 0.000 0.308 278 F C 0.383 176.140 175.800 -0.071 0.000 1.095 278 F CA -0.162 57.742 58.000 -0.160 0.000 1.244 278 F CB 0.333 39.177 39.000 -0.259 0.000 1.063 278 F HN -0.209 nan 8.300 nan 0.000 0.582 279 Q N 1.407 121.256 119.800 0.082 0.000 2.453 279 Q HA -0.233 4.100 4.340 -0.012 0.000 0.294 279 Q C -0.448 175.610 176.000 0.096 0.000 1.295 279 Q CA 0.593 56.434 55.803 0.064 0.000 0.853 279 Q CB -1.759 26.995 28.738 0.027 0.000 1.193 279 Q HN 0.590 nan 8.270 nan 0.000 0.461 280 R N -1.779 118.801 120.500 0.133 0.000 2.698 280 R HA 0.543 4.876 4.340 -0.012 0.000 0.275 280 R C -0.539 175.828 176.300 0.111 0.000 1.001 280 R CA -0.974 55.197 56.100 0.119 0.000 0.896 280 R CB 0.987 31.371 30.300 0.140 0.000 1.218 280 R HN 0.023 nan 8.270 nan 0.000 0.462 281 E N 0.380 120.630 120.200 0.083 0.000 2.526 281 E HA -0.026 4.317 4.350 -0.012 0.000 0.208 281 E C -0.432 176.204 176.600 0.061 0.000 0.997 281 E CA 0.018 56.461 56.400 0.071 0.000 0.961 281 E CB 0.525 30.259 29.700 0.056 0.000 1.030 281 E HN 0.618 nan 8.360 nan 0.000 0.483 282 D N 1.690 122.126 120.400 0.060 0.000 2.870 282 D HA 0.052 4.686 4.640 -0.012 0.000 0.241 282 D C 0.214 176.536 176.300 0.036 0.000 1.234 282 D CA -0.198 53.828 54.000 0.043 0.000 0.844 282 D CB -0.584 40.237 40.800 0.035 0.000 1.051 282 D HN 0.147 nan 8.370 nan 0.000 0.469 283 I N -3.414 117.185 120.570 0.048 0.000 3.002 283 I HA 0.839 5.002 4.170 -0.012 0.000 0.310 283 I C -0.764 175.381 176.117 0.046 0.000 1.087 283 I CA -1.702 59.624 61.300 0.043 0.000 1.017 283 I CB 1.989 40.032 38.000 0.071 0.000 1.226 283 I HN -0.034 nan 8.210 nan 0.000 0.443 284 A N 3.733 126.580 122.820 0.044 0.000 2.356 284 A HA 0.912 5.225 4.320 -0.012 0.000 0.323 284 A C -0.846 176.789 177.584 0.085 0.000 1.119 284 A CA -0.753 51.327 52.037 0.071 0.000 0.790 284 A CB 1.030 20.087 19.000 0.096 0.000 1.273 284 A HN 0.768 nan 8.150 nan 0.000 0.452 285 L N 1.886 123.173 121.223 0.107 0.000 2.331 285 L HA 0.572 4.905 4.340 -0.012 0.000 0.275 285 L C -0.192 176.778 176.870 0.166 0.000 1.022 285 L CA -0.742 54.181 54.840 0.139 0.000 0.812 285 L CB 1.437 43.578 42.059 0.137 0.000 1.257 285 L HN 0.793 nan 8.230 nan 0.000 0.435 286 N N 0.694 119.524 118.700 0.217 0.000 2.825 286 N HA 0.489 5.222 4.740 -0.012 0.000 0.253 286 N C -1.747 173.959 175.510 0.327 0.000 1.426 286 N CA -0.595 52.573 53.050 0.196 0.000 0.851 286 N CB 2.737 41.259 38.487 0.059 0.000 1.470 286 N HN 0.538 nan 8.380 nan 0.000 0.517 287 Y N -1.796 118.556 120.300 0.088 0.000 2.609 287 Y HA 0.610 5.153 4.550 -0.012 0.000 0.342 287 Y C -0.752 175.077 175.900 -0.118 0.000 1.058 287 Y CA -1.209 56.946 58.100 0.091 0.000 1.055 287 Y CB 1.398 39.948 38.460 0.150 0.000 1.292 287 Y HN 0.343 nan 8.280 nan 0.000 0.476 288 R N 2.478 122.902 120.500 -0.126 0.000 2.229 288 R HA 0.225 4.558 4.340 -0.012 0.000 0.328 288 R C -0.854 175.474 176.300 0.047 0.000 1.009 288 R CA -0.599 55.388 56.100 -0.189 0.000 0.864 288 R CB 0.530 30.730 30.300 -0.167 0.000 1.085 288 R HN 0.944 nan 8.270 nan 0.000 0.453 289 D N 3.295 123.668 120.400 -0.046 0.000 2.447 289 D HA 0.063 4.696 4.640 -0.012 0.000 0.265 289 D C 0.744 177.097 176.300 0.089 0.000 1.250 289 D CA -0.215 53.849 54.000 0.106 0.000 1.046 289 D CB 0.541 41.380 40.800 0.065 0.000 1.095 289 D HN 0.418 nan 8.370 nan 0.000 0.555 290 A N -0.610 122.269 122.820 0.098 0.000 2.067 290 A HA -0.141 4.172 4.320 -0.012 0.000 0.219 290 A C 1.785 179.397 177.584 0.047 0.000 1.158 290 A CA 1.022 53.104 52.037 0.076 0.000 0.661 290 A CB -0.706 18.338 19.000 0.073 0.000 0.801 290 A HN 0.653 nan 8.150 nan 0.000 0.452 291 E N -1.508 118.711 120.200 0.032 0.000 2.481 291 E HA 0.188 4.531 4.350 -0.012 0.000 0.195 291 E C 1.184 177.788 176.600 0.005 0.000 1.047 291 E CA 0.336 56.745 56.400 0.016 0.000 0.867 291 E CB -0.077 29.627 29.700 0.007 0.000 0.858 291 E HN 0.740 nan 8.360 nan 0.000 0.513 292 G N 2.062 110.864 108.800 0.002 0.000 2.157 292 G HA2 -0.184 3.769 3.960 -0.012 0.000 0.239 292 G HA3 -0.184 3.769 3.960 -0.012 0.000 0.239 292 G C -0.306 174.566 174.900 -0.047 0.000 0.982 292 G CA 0.018 45.110 45.100 -0.015 0.000 0.650 292 G HN 0.167 nan 8.290 nan 0.000 0.527 293 D N 0.110 120.475 120.400 -0.059 0.000 2.210 293 D HA 0.513 5.146 4.640 -0.012 0.000 0.249 293 D C 0.432 176.642 176.300 -0.151 0.000 1.078 293 D CA -0.449 53.503 54.000 -0.080 0.000 0.875 293 D CB 1.830 42.595 40.800 -0.057 0.000 1.175 293 D HN 0.187 nan 8.370 nan 0.000 0.440 294 L N 2.458 123.588 121.223 -0.156 0.000 2.380 294 L HA 0.245 4.578 4.340 -0.012 0.000 0.273 294 L C -0.856 175.946 176.870 -0.113 0.000 1.138 294 L CA -0.061 54.639 54.840 -0.235 0.000 0.832 294 L CB 1.062 42.924 42.059 -0.328 0.000 1.124 294 L HN 0.101 nan 8.230 nan 0.000 0.454 295 V N 5.723 125.452 119.914 -0.308 0.000 2.531 295 V HA 0.465 4.578 4.120 -0.012 0.000 0.301 295 V C -0.000 176.006 176.094 -0.146 0.000 1.034 295 V CA -0.833 61.283 62.300 -0.307 0.000 0.865 295 V CB 1.594 33.002 31.823 -0.691 0.000 0.995 295 V HN 0.752 nan 8.190 nan 0.000 0.424 296 R N 4.273 124.771 120.500 -0.004 0.000 2.389 296 R HA 0.482 4.815 4.340 -0.012 0.000 0.295 296 R C -0.903 175.439 176.300 0.070 0.000 1.075 296 R CA -0.461 55.677 56.100 0.063 0.000 1.005 296 R CB 0.523 30.823 30.300 -0.000 0.000 0.987 296 R HN 0.679 nan 8.270 nan 0.000 0.452 297 L N 6.600 127.898 121.223 0.125 0.000 2.290 297 L HA 0.180 4.514 4.340 -0.012 0.000 0.284 297 L C 0.676 177.587 176.870 0.069 0.000 1.078 297 L CA -0.134 54.782 54.840 0.127 0.000 0.815 297 L CB 1.086 43.227 42.059 0.136 0.000 1.162 297 L HN 0.724 nan 8.230 nan 0.000 0.435 298 L N 2.083 123.333 121.223 0.045 0.000 2.817 298 L HA 0.235 4.568 4.340 -0.012 0.000 0.248 298 L C 0.479 177.357 176.870 0.015 0.000 1.133 298 L CA 0.065 54.920 54.840 0.024 0.000 0.935 298 L CB 0.531 42.596 42.059 0.010 0.000 1.266 298 L HN 0.757 nan 8.230 nan 0.000 0.535 299 S N -3.220 112.487 115.700 0.010 0.000 2.643 299 S HA 0.285 4.748 4.470 -0.012 0.000 0.270 299 S C -0.202 174.387 174.600 -0.018 0.000 1.166 299 S CA -0.737 57.462 58.200 -0.003 0.000 0.815 299 S CB 1.518 64.715 63.200 -0.005 0.000 1.139 299 S HN -0.094 nan 8.310 nan 0.000 0.472 300 D N 0.960 121.344 120.400 -0.025 0.000 2.144 300 D HA -0.091 4.542 4.640 -0.012 0.000 0.199 300 D C 1.595 177.860 176.300 -0.059 0.000 0.984 300 D CA 1.725 55.698 54.000 -0.044 0.000 0.834 300 D CB -0.192 40.587 40.800 -0.036 0.000 0.955 300 D HN 0.819 nan 8.370 nan 0.000 0.465 301 E N 0.640 120.814 120.200 -0.043 0.000 2.106 301 E HA -0.175 4.168 4.350 -0.012 0.000 0.192 301 E C 1.137 177.704 176.600 -0.056 0.000 0.984 301 E CA 1.061 57.433 56.400 -0.046 0.000 0.806 301 E CB 0.204 29.887 29.700 -0.028 0.000 0.750 301 E HN 0.050 nan 8.360 nan 0.000 0.458 302 D N 0.202 120.581 120.400 -0.035 0.000 2.117 302 D HA -0.144 4.489 4.640 -0.012 0.000 0.197 302 D C 2.067 178.300 176.300 -0.112 0.000 0.987 302 D CA 1.079 55.068 54.000 -0.018 0.000 0.829 302 D CB -0.285 40.545 40.800 0.050 0.000 0.961 302 D HN 0.109 nan 8.370 nan 0.000 0.460 303 V N 1.421 121.253 119.914 -0.136 0.000 2.332 303 V HA -0.272 3.841 4.120 -0.012 0.000 0.248 303 V C 2.506 178.399 176.094 -0.336 0.000 1.055 303 V CA 1.926 64.074 62.300 -0.253 0.000 1.038 303 V CB -0.829 30.865 31.823 -0.215 0.000 0.651 303 V HN 0.210 nan 8.190 nan 0.000 0.450 304 A N -0.627 122.055 122.820 -0.231 0.000 1.933 304 A HA -0.059 4.254 4.320 -0.012 0.000 0.218 304 A C 1.383 178.840 177.584 -0.213 0.000 1.175 304 A CA 1.022 52.935 52.037 -0.206 0.000 0.628 304 A CB -0.395 18.532 19.000 -0.122 0.000 0.814 304 A HN 0.389 nan 8.150 nan 0.000 0.444 308 R N 1.181 121.605 120.500 -0.126 0.000 2.091 308 R HA -0.224 4.109 4.340 -0.012 0.000 0.238 308 R C 2.179 178.471 176.300 -0.013 0.000 1.136 308 R CA 2.503 58.572 56.100 -0.050 0.000 0.959 308 R CB -0.069 30.195 30.300 -0.060 0.000 0.856 308 R HN 0.824 nan 8.270 nan 0.000 0.437 309 Q N -0.249 119.529 119.800 -0.036 0.000 2.435 309 Q HA 0.118 4.451 4.340 -0.012 0.000 0.207 309 Q C 0.289 176.335 176.000 0.076 0.000 0.956 309 Q CA 0.651 56.468 55.803 0.023 0.000 0.917 309 Q CB -0.038 28.721 28.738 0.035 0.000 0.997 309 Q HN 0.172 nan 8.270 nan 0.000 0.497 310 A N 1.644 124.523 122.820 0.098 0.000 2.561 310 A HA -0.004 4.309 4.320 -0.012 0.000 0.251 310 A C 0.471 178.150 177.584 0.158 0.000 1.062 310 A CA -0.133 52.018 52.037 0.190 0.000 0.761 310 A CB 0.173 19.364 19.000 0.319 0.000 0.986 310 A HN 0.320 nan 8.150 nan 0.000 0.510 311 R N 2.716 123.311 120.500 0.157 0.000 2.359 311 R HA 0.056 4.389 4.340 -0.012 0.000 0.231 311 R C 1.018 177.385 176.300 0.112 0.000 0.913 311 R CA 0.581 56.754 56.100 0.121 0.000 1.075 311 R CB -0.076 30.295 30.300 0.118 0.000 1.087 311 R HN 0.765 nan 8.270 nan 0.000 0.515 312 G N 1.188 110.064 108.800 0.126 0.000 2.365 312 G HA2 0.182 4.135 3.960 -0.012 0.000 0.249 312 G HA3 0.182 4.135 3.960 -0.012 0.000 0.249 312 G C -0.252 174.690 174.900 0.070 0.000 1.288 312 G CA -0.353 44.805 45.100 0.096 0.000 0.887 312 G HN 0.125 nan 8.290 nan 0.000 0.524 313 L N 3.765 125.019 121.223 0.052 0.000 2.312 313 L HA 0.305 4.638 4.340 -0.012 0.000 0.281 313 L C -1.618 175.265 176.870 0.022 0.000 1.070 313 L CA -1.778 53.084 54.840 0.036 0.000 0.805 313 L CB 1.780 43.858 42.059 0.032 0.000 1.174 313 L HN 0.380 nan 8.230 nan 0.000 0.434 314 P HA 0.121 nan 4.420 nan 0.000 0.269 314 P C -0.846 176.453 177.300 -0.003 0.000 1.252 314 P CA -0.273 62.824 63.100 -0.005 0.000 0.780 314 P CB 0.643 32.338 31.700 -0.009 0.000 0.829 315 S N 2.018 117.715 115.700 -0.005 0.000 2.745 315 S HA 0.235 4.698 4.470 -0.012 0.000 0.292 315 S C 0.926 175.524 174.600 -0.004 0.000 1.133 315 S CA -0.794 57.405 58.200 -0.002 0.000 0.998 315 S CB 1.071 64.271 63.200 0.001 0.000 1.087 315 S HN 0.392 nan 8.310 nan 0.000 0.551 316 Q N -0.409 119.391 119.800 0.001 0.000 2.515 316 Q HA 0.063 4.396 4.340 -0.012 0.000 0.212 316 Q C 0.888 176.901 176.000 0.021 0.000 0.970 316 Q CA 0.473 56.280 55.803 0.007 0.000 0.941 316 Q CB -0.285 28.459 28.738 0.010 0.000 0.998 316 Q HN 0.524 nan 8.270 nan 0.000 0.518 317 K N 0.487 120.898 120.400 0.017 0.000 2.459 317 K HA 0.046 4.359 4.320 -0.012 0.000 0.193 317 K C -0.182 176.473 176.600 0.091 0.000 1.030 317 K CA 0.090 56.398 56.287 0.035 0.000 1.026 317 K CB 0.387 32.884 32.500 -0.005 0.000 0.809 317 K HN 0.033 nan 8.250 nan 0.000 0.504 318 R N 0.111 120.634 120.500 0.039 0.000 3.267 318 R HA -0.188 4.145 4.340 -0.012 0.000 0.254 318 R C -1.000 175.309 176.300 0.015 0.000 0.993 318 R CA 0.223 56.326 56.100 0.004 0.000 0.670 318 R CB -1.959 28.358 30.300 0.028 0.000 1.125 318 R HN 0.050 nan 8.270 nan 0.000 0.434 319 L N 1.046 122.250 121.223 -0.032 0.000 2.317 319 L HA 0.469 4.802 4.340 -0.012 0.000 0.281 319 L C 0.501 177.277 176.870 -0.157 0.000 1.024 319 L CA -0.809 54.018 54.840 -0.021 0.000 0.810 319 L CB 0.889 42.944 42.059 -0.008 0.000 1.240 319 L HN 0.031 nan 8.230 nan 0.000 0.427 320 F N 5.369 125.183 119.950 -0.228 0.000 2.602 320 F HA 0.113 4.633 4.527 -0.011 0.000 0.367 320 F C -0.857 174.716 175.800 -0.378 0.000 1.126 320 F CA -0.451 57.285 58.000 -0.440 0.000 1.321 320 F CB 0.187 38.614 39.000 -0.954 0.000 1.094 320 F HN 0.488 nan 8.300 nan 0.000 0.594 321 P HA -0.105 nan 4.420 nan 0.000 0.226 321 P C -0.471 176.919 177.300 0.150 0.000 1.153 321 P CA 0.987 64.122 63.100 0.058 0.000 0.777 321 P CB 0.027 31.820 31.700 0.154 0.000 0.794 322 W N 0.512 121.921 121.300 0.182 0.000 2.578 322 W HA 0.635 5.289 4.660 -0.010 0.000 0.346 322 W C -0.490 176.124 176.519 0.158 0.000 1.075 322 W CA -1.110 56.328 57.345 0.155 0.000 1.233 322 W CB 0.824 30.343 29.460 0.100 0.000 1.358 322 W HN -0.335 nan 8.180 nan 0.000 0.574 323 K N 1.846 122.483 120.400 0.395 0.000 2.316 323 K HA 0.517 4.830 4.320 -0.012 0.000 0.251 323 K C -1.251 175.590 176.600 0.402 0.000 0.934 323 K CA -1.204 55.214 56.287 0.218 0.000 0.802 323 K CB 2.798 35.363 32.500 0.109 0.000 1.171 323 K HN 0.266 nan 8.250 nan 0.000 0.426 324 L N 3.277 124.651 121.223 0.252 0.000 2.289 324 L HA 0.245 4.578 4.340 -0.012 0.000 0.285 324 L C -0.774 176.245 176.870 0.248 0.000 1.049 324 L CA 0.019 55.066 54.840 0.344 0.000 0.804 324 L CB 0.525 42.759 42.059 0.290 0.000 1.195 324 L HN 0.555 nan 8.230 nan 0.000 0.428 325 H N 6.633 125.904 119.070 0.335 0.000 2.504 325 H HA 0.422 4.972 4.556 -0.011 0.000 0.322 325 H C -0.754 174.702 175.328 0.213 0.000 1.055 325 H CA -0.487 55.785 56.048 0.372 0.000 1.231 325 H CB 1.436 31.394 29.762 0.326 0.000 1.417 325 H HN 0.500 nan 8.280 nan 0.000 0.472 326 I N 3.523 124.268 120.570 0.290 0.000 2.362 326 I HA 0.174 4.337 4.170 -0.012 0.000 0.289 326 I C 0.245 176.387 176.117 0.041 0.000 0.994 326 I CA -0.498 60.878 61.300 0.127 0.000 1.158 326 I CB 1.733 39.759 38.000 0.043 0.000 1.315 326 I HN 0.522 nan 8.210 nan 0.000 0.451 327 T N 1.373 115.895 114.554 -0.053 0.000 2.906 327 T HA 0.396 4.739 4.350 -0.012 0.000 0.295 327 T C -0.553 174.079 174.700 -0.113 0.000 1.061 327 T CA -0.953 61.051 62.100 -0.159 0.000 1.000 327 T CB 1.788 70.486 68.868 -0.283 0.000 1.103 327 T HN 0.468 nan 8.240 nan 0.000 0.486 328 Q N 2.094 121.807 119.800 -0.145 0.000 2.283 328 Q HA 0.083 4.416 4.340 -0.012 0.000 0.301 328 Q C 1.505 177.430 176.000 -0.126 0.000 1.063 328 Q CA 0.343 56.081 55.803 -0.110 0.000 0.952 328 Q CB 0.820 29.482 28.738 -0.126 0.000 1.166 328 Q HN 0.845 nan 8.270 nan 0.000 0.381 329 K N 2.933 123.284 120.400 -0.082 0.000 2.211 329 K HA -0.171 4.142 4.320 -0.012 0.000 0.204 329 K C -0.229 176.244 176.600 -0.212 0.000 1.047 329 K CA 1.773 58.018 56.287 -0.069 0.000 0.935 329 K CB 0.156 32.651 32.500 -0.010 0.000 0.728 329 K HN 0.611 nan 8.250 nan 0.000 0.452 330 D N 0.982 121.191 120.400 -0.318 0.000 2.342 330 D HA -0.029 4.604 4.640 -0.012 0.000 0.221 330 D C -0.333 175.474 176.300 -0.821 0.000 1.101 330 D CA 0.048 53.665 54.000 -0.639 0.000 0.837 330 D CB -0.056 40.583 40.800 -0.269 0.000 0.938 330 D HN 0.181 nan 8.370 nan 0.000 0.508 331 N N 1.017 119.386 118.700 -0.552 0.000 2.482 331 N HA -0.051 4.682 4.740 -0.012 0.000 0.242 331 N C -0.122 175.204 175.510 -0.306 0.000 1.100 331 N CA -0.191 52.643 53.050 -0.361 0.000 0.946 331 N CB 0.024 38.365 38.487 -0.244 0.000 1.227 331 N HN -0.056 nan 8.380 nan 0.000 0.508 332 Y N 1.775 122.113 120.300 0.063 0.000 2.482 332 Y HA 0.262 4.807 4.550 -0.007 0.000 0.270 332 Y C 1.775 177.730 175.900 0.091 0.000 1.152 332 Y CA -0.018 58.189 58.100 0.178 0.000 1.292 332 Y CB 0.183 38.713 38.460 0.116 0.000 1.070 332 Y HN 0.429 nan 8.280 nan 0.000 0.528 333 R N 0.019 120.564 120.500 0.075 0.000 2.237 333 R HA -0.069 4.264 4.340 -0.012 0.000 0.219 333 R C 1.817 178.072 176.300 -0.074 0.000 1.080 333 R CA 1.379 57.488 56.100 0.013 0.000 0.995 333 R CB -0.314 29.978 30.300 -0.014 0.000 0.875 333 R HN 0.357 nan 8.270 nan 0.000 0.462 334 V N -2.730 117.042 119.914 -0.237 0.000 3.306 334 V HA 0.018 4.131 4.120 -0.012 0.000 0.264 334 V C 0.289 176.121 176.094 -0.436 0.000 1.149 334 V CA 0.410 62.462 62.300 -0.413 0.000 1.143 334 V CB -0.667 30.712 31.823 -0.738 0.000 0.767 334 V HN -0.042 nan 8.190 nan 0.000 0.476 335 Y N 1.280 121.535 120.300 -0.075 0.000 2.323 335 Y HA 0.514 5.059 4.550 -0.009 0.000 0.331 335 Y C 0.782 176.647 175.900 -0.057 0.000 1.092 335 Y CA -1.177 56.878 58.100 -0.074 0.000 1.150 335 Y CB 0.647 39.081 38.460 -0.043 0.000 1.200 335 Y HN 0.042 nan 8.280 nan 0.000 0.472 336 N N 2.351 121.100 118.700 0.081 0.000 3.245 336 N HA 0.037 4.770 4.740 -0.012 0.000 0.296 336 N C -0.462 175.064 175.510 0.025 0.000 1.254 336 N CA -0.213 52.854 53.050 0.029 0.000 1.190 336 N CB -0.231 38.256 38.487 -0.000 0.000 1.460 336 N HN 0.752 nan 8.380 nan 0.000 0.538 339 P HA 0.000 nan 4.420 nan 0.000 0.216 339 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 339 P CB 0.000 31.691 31.700 -0.014 0.000 0.726