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 3cm7_1_C DATA FIRST_RESID 253 DATA SEQUENCE STNLPRNPSM ADYEARIFTF GTWIYSVNKE QLARAGFYAL GEGDKVKCFH DATA SEQUENCE CGGGLTDWKP SEDPWEQHAK WYPGCKYLLE QKGQEYINNI HLTHSLEECL DATA SEQUENCE VR 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 0.000 174.618 174.600 0.030 0.000 1.055 253 S CA 0.000 58.209 58.200 0.015 0.000 1.107 253 S CB 0.000 63.212 63.200 0.019 0.000 0.593 254 T N 2.584 117.158 114.554 0.033 0.000 3.053 254 T HA 0.590 4.942 4.350 0.003 0.000 0.363 254 T C -0.952 173.776 174.700 0.047 0.000 1.239 254 T CA -0.261 61.867 62.100 0.046 0.000 1.071 254 T CB 0.569 69.461 68.868 0.040 0.000 1.089 254 T HN 0.348 nan 8.240 nan 0.000 0.527 255 N N 2.956 121.695 118.700 0.065 0.000 2.640 255 N HA 0.440 5.182 4.740 0.003 0.000 0.262 255 N C -1.112 174.459 175.510 0.103 0.000 1.174 255 N CA -0.330 52.775 53.050 0.093 0.000 0.791 255 N CB 0.796 39.361 38.487 0.131 0.000 1.279 255 N HN 0.423 nan 8.380 nan 0.000 0.535 256 L N 2.170 123.401 121.223 0.015 0.000 2.330 256 L HA 0.716 5.058 4.340 0.003 0.000 0.271 256 L C -1.931 174.777 176.870 -0.271 0.000 1.013 256 L CA -2.132 52.674 54.840 -0.057 0.000 0.816 256 L CB 1.559 43.606 42.059 -0.021 0.000 1.287 256 L HN 0.273 nan 8.230 nan 0.000 0.435 257 P HA 0.100 nan 4.420 nan 0.000 0.267 257 P C -0.067 177.101 177.300 -0.220 0.000 1.205 257 P CA -0.349 62.394 63.100 -0.595 0.000 0.765 257 P CB 0.852 32.459 31.700 -0.155 0.000 0.828 258 R N 2.052 122.438 120.500 -0.190 0.000 2.081 258 R HA -0.083 4.259 4.340 0.003 0.000 0.235 258 R C 0.789 177.087 176.300 -0.004 0.000 1.131 258 R CA 1.235 57.295 56.100 -0.067 0.000 0.960 258 R CB -0.762 29.510 30.300 -0.046 0.000 0.856 258 R HN 0.492 nan 8.270 nan 0.000 0.436 259 N N 0.477 119.213 118.700 0.060 0.000 2.918 259 N HA 0.181 4.923 4.740 0.003 0.000 0.270 259 N C -2.253 173.284 175.510 0.045 0.000 1.536 259 N CA -2.216 50.865 53.050 0.051 0.000 0.877 259 N CB 1.092 39.618 38.487 0.065 0.000 1.190 259 N HN -0.174 nan 8.380 nan 0.000 0.492 260 P HA -0.102 nan 4.420 nan 0.000 0.221 260 P C 1.074 178.318 177.300 -0.093 0.000 1.145 260 P CA 1.057 64.151 63.100 -0.010 0.000 0.795 260 P CB 0.251 31.940 31.700 -0.019 0.000 0.775 261 S N -2.257 113.370 115.700 -0.121 0.000 2.461 261 S HA 0.014 4.486 4.470 0.003 0.000 0.228 261 S C 1.616 176.076 174.600 -0.233 0.000 1.005 261 S CA 0.732 58.834 58.200 -0.162 0.000 0.942 261 S CB -0.768 62.340 63.200 -0.154 0.000 0.776 261 S HN -0.047 nan 8.310 nan 0.000 0.514 262 M N 1.437 120.872 119.600 -0.275 0.000 2.494 262 M HA 0.428 4.910 4.480 0.003 0.000 0.232 262 M C 1.937 177.909 176.300 -0.546 0.000 1.137 262 M CA -0.052 55.037 55.300 -0.352 0.000 1.012 262 M CB -1.089 31.229 32.600 -0.470 0.000 1.567 262 M HN 0.530 nan 8.290 nan 0.000 0.486 263 A N -0.058 122.395 122.820 -0.611 0.000 2.015 263 A HA -0.119 4.203 4.320 0.003 0.000 0.219 263 A C 0.955 178.095 177.584 -0.740 0.000 1.163 263 A CA 0.822 52.213 52.037 -1.077 0.000 0.646 263 A CB -0.600 18.134 19.000 -0.444 0.000 0.806 263 A HN 0.435 nan 8.150 nan 0.000 0.448 264 D N -3.303 116.856 120.400 -0.402 0.000 2.357 264 D HA 0.224 4.866 4.640 0.003 0.000 0.242 264 D C 0.728 176.937 176.300 -0.151 0.000 1.153 264 D CA -0.120 53.754 54.000 -0.211 0.000 0.918 264 D CB 0.289 40.998 40.800 -0.151 0.000 1.181 264 D HN 0.274 nan 8.370 nan 0.000 0.435 265 Y N 1.104 121.329 120.300 -0.124 0.000 2.347 265 Y HA 0.021 4.573 4.550 0.003 0.000 0.294 265 Y C 1.760 177.665 175.900 0.009 0.000 1.117 265 Y CA 0.874 58.947 58.100 -0.045 0.000 1.184 265 Y CB 0.312 38.775 38.460 0.005 0.000 1.047 265 Y HN 0.411 nan 8.280 nan 0.000 0.546 266 E N 0.721 120.985 120.200 0.106 0.000 2.150 266 E HA -0.175 4.176 4.350 0.003 0.000 0.193 266 E C 2.357 178.923 176.600 -0.058 0.000 0.985 266 E CA 0.951 57.387 56.400 0.060 0.000 0.814 266 E CB -0.527 29.201 29.700 0.046 0.000 0.752 266 E HN 0.598 nan 8.360 nan 0.000 0.466 267 A N 1.758 124.497 122.820 -0.135 0.000 1.917 267 A HA -0.247 4.075 4.320 0.003 0.000 0.219 267 A C 2.207 179.739 177.584 -0.086 0.000 1.182 267 A CA 1.707 53.644 52.037 -0.167 0.000 0.633 267 A CB -0.397 18.479 19.000 -0.207 0.000 0.819 267 A HN 0.135 nan 8.150 nan 0.000 0.448 268 R N -1.229 119.221 120.500 -0.084 0.000 2.057 268 R HA 0.157 4.499 4.340 0.003 0.000 0.224 268 R C 2.219 178.602 176.300 0.137 0.000 1.136 268 R CA 1.141 57.261 56.100 0.034 0.000 0.968 268 R CB -0.503 29.823 30.300 0.043 0.000 0.863 268 R HN 0.578 nan 8.270 nan 0.000 0.433 269 I N 0.763 121.306 120.570 -0.046 0.000 2.423 269 I HA -0.281 3.890 4.170 0.003 0.000 0.254 269 I C 1.513 177.738 176.117 0.180 0.000 1.151 269 I CA 1.279 62.587 61.300 0.014 0.000 1.421 269 I CB 0.021 37.880 38.000 -0.236 0.000 1.079 269 I HN 0.058 nan 8.210 nan 0.000 0.431 270 F N 1.194 121.138 119.950 -0.011 0.000 2.134 270 F HA -0.242 4.287 4.527 0.003 0.000 0.299 270 F C 2.890 178.690 175.800 0.000 0.000 1.097 270 F CA 2.030 60.029 58.000 0.000 0.000 1.264 270 F CB -1.079 37.904 39.000 -0.029 0.000 1.001 270 F HN 0.217 nan 8.300 nan 0.000 0.479 271 T N -2.450 112.175 114.554 0.118 0.000 2.977 271 T HA -0.222 4.130 4.350 0.003 0.000 0.271 271 T C 1.299 175.879 174.700 -0.200 0.000 1.105 271 T CA 0.979 63.037 62.100 -0.070 0.000 1.116 271 T CB -1.024 67.743 68.868 -0.168 0.000 0.878 271 T HN 0.157 nan 8.240 nan 0.000 0.509 272 F N 1.416 121.359 119.950 -0.013 0.000 2.713 272 F HA 0.496 5.026 4.527 0.004 0.000 0.294 272 F C 2.141 177.970 175.800 0.048 0.000 1.152 272 F CA -0.714 57.276 58.000 -0.016 0.000 1.385 272 F CB -0.319 38.530 39.000 -0.252 0.000 0.981 272 F HN 0.234 nan 8.300 nan 0.000 0.514 273 G N -0.364 108.509 108.800 0.121 0.000 2.442 273 G HA2 -0.260 3.702 3.960 0.003 0.000 0.219 273 G HA3 -0.260 3.702 3.960 0.003 0.000 0.219 273 G C 1.352 176.305 174.900 0.089 0.000 1.141 273 G CA 1.488 46.608 45.100 0.034 0.000 0.763 273 G HN 0.334 nan 8.290 nan 0.000 0.554 274 T N -0.608 114.034 114.554 0.148 0.000 3.416 274 T HA 0.269 4.621 4.350 0.003 0.000 0.245 274 T C -0.618 174.206 174.700 0.207 0.000 1.081 274 T CA -0.867 61.309 62.100 0.126 0.000 1.190 274 T CB -0.572 68.334 68.868 0.063 0.000 1.068 274 T HN 0.308 nan 8.240 nan 0.000 0.580 275 W N 4.279 125.620 121.300 0.068 0.000 2.437 275 W HA 0.273 4.934 4.660 0.002 0.000 0.312 275 W C 0.701 177.222 176.519 0.004 0.000 1.242 275 W CA -0.884 56.536 57.345 0.124 0.000 1.340 275 W CB 0.456 30.059 29.460 0.239 0.000 1.327 275 W HN 0.601 nan 8.180 nan 0.000 0.476 276 I N 3.182 123.395 120.570 -0.595 0.000 3.603 276 I HA 0.105 4.277 4.170 0.003 0.000 0.297 276 I C -0.284 175.361 176.117 -0.787 0.000 1.269 276 I CA 0.064 60.961 61.300 -0.672 0.000 1.361 276 I CB -0.281 37.293 38.000 -0.710 0.000 1.063 276 I HN 0.117 nan 8.210 nan 0.000 0.448 277 Y N 1.634 121.471 120.300 -0.771 0.000 2.374 277 Y HA 0.321 4.873 4.550 0.003 0.000 0.322 277 Y C 2.178 177.946 175.900 -0.220 0.000 1.275 277 Y CA -0.081 57.724 58.100 -0.491 0.000 1.307 277 Y CB 0.809 38.928 38.460 -0.569 0.000 1.282 277 Y HN -0.002 nan 8.280 nan 0.000 0.509 278 S N -0.480 115.279 115.700 0.099 0.000 2.368 278 S HA -0.090 4.382 4.470 0.003 0.000 0.225 278 S C 0.611 175.296 174.600 0.142 0.000 1.030 278 S CA 0.678 58.938 58.200 0.100 0.000 0.999 278 S CB -0.838 62.418 63.200 0.094 0.000 0.844 278 S HN 0.351 nan 8.310 nan 0.000 0.459 279 V N 4.193 124.214 119.914 0.179 0.000 2.509 279 V HA 0.035 4.156 4.120 0.003 0.000 0.297 279 V C 0.811 176.978 176.094 0.121 0.000 1.014 279 V CA -0.161 62.189 62.300 0.083 0.000 1.127 279 V CB -0.451 31.294 31.823 -0.130 0.000 0.925 279 V HN 0.590 nan 8.190 nan 0.000 0.480 280 N N 5.071 123.761 118.700 -0.017 0.000 2.468 280 N HA 0.024 4.766 4.740 0.003 0.000 0.265 280 N C 1.341 176.674 175.510 -0.296 0.000 1.199 280 N CA -0.307 52.707 53.050 -0.061 0.000 0.928 280 N CB 0.779 39.238 38.487 -0.046 0.000 1.059 280 N HN 0.789 nan 8.380 nan 0.000 0.467 281 K N 3.379 123.551 120.400 -0.381 0.000 2.063 281 K HA -0.203 4.119 4.320 0.003 0.000 0.208 281 K C 1.019 177.219 176.600 -0.666 0.000 1.048 281 K CA 1.480 57.252 56.287 -0.858 0.000 0.928 281 K CB -0.097 32.015 32.500 -0.646 0.000 0.713 281 K HN 0.467 nan 8.250 nan 0.000 0.442 282 E N 1.094 121.114 120.200 -0.300 0.000 2.153 282 E HA -0.151 4.201 4.350 0.003 0.000 0.194 282 E C 2.151 178.696 176.600 -0.092 0.000 0.988 282 E CA 1.292 57.623 56.400 -0.115 0.000 0.811 282 E CB -0.033 29.671 29.700 0.005 0.000 0.746 282 E HN 0.415 nan 8.360 nan 0.000 0.466 283 Q N -0.304 119.395 119.800 -0.168 0.000 2.049 283 Q HA -0.047 4.295 4.340 0.003 0.000 0.198 283 Q C 2.193 178.062 176.000 -0.219 0.000 0.971 283 Q CA 0.862 56.585 55.803 -0.132 0.000 0.833 283 Q CB -0.047 28.621 28.738 -0.117 0.000 0.896 283 Q HN 0.267 nan 8.270 nan 0.000 0.434 284 L N 0.143 121.132 121.223 -0.390 0.000 2.012 284 L HA -0.245 4.097 4.340 0.003 0.000 0.210 284 L C 2.504 179.272 176.870 -0.171 0.000 1.073 284 L CA 1.304 55.932 54.840 -0.353 0.000 0.748 284 L CB -0.629 40.977 42.059 -0.754 0.000 0.891 284 L HN 0.228 nan 8.230 nan 0.000 0.431 285 A N -0.235 122.381 122.820 -0.341 0.000 1.902 285 A HA -0.217 4.105 4.320 0.003 0.000 0.217 285 A C 2.416 180.045 177.584 0.077 0.000 1.181 285 A CA 1.616 53.546 52.037 -0.177 0.000 0.623 285 A CB -0.528 18.207 19.000 -0.443 0.000 0.818 285 A HN 0.313 nan 8.150 nan 0.000 0.443 286 R N -0.830 119.781 120.500 0.185 0.000 2.148 286 R HA -0.025 4.316 4.340 0.003 0.000 0.227 286 R C 2.012 178.352 176.300 0.066 0.000 1.103 286 R CA 0.950 57.218 56.100 0.281 0.000 0.983 286 R CB -0.275 30.166 30.300 0.236 0.000 0.874 286 R HN 0.499 nan 8.270 nan 0.000 0.451 287 A N -0.420 122.210 122.820 -0.316 0.000 2.238 287 A HA 0.207 4.529 4.320 0.003 0.000 0.208 287 A C 1.226 178.555 177.584 -0.426 0.000 1.177 287 A CA 0.811 52.274 52.037 -0.957 0.000 0.804 287 A CB 0.121 18.589 19.000 -0.887 0.000 0.823 287 A HN 0.437 nan 8.150 nan 0.000 0.482 288 G N -2.128 106.594 108.800 -0.129 0.000 2.144 288 G HA2 -0.197 3.765 3.960 0.003 0.000 0.218 288 G HA3 -0.197 3.765 3.960 0.003 0.000 0.218 288 G C -0.163 174.620 174.900 -0.195 0.000 0.988 288 G CA -0.049 44.981 45.100 -0.117 0.000 0.659 288 G HN 0.299 nan 8.290 nan 0.000 0.522 289 F N 0.750 120.734 119.950 0.057 0.000 2.422 289 F HA 0.723 5.251 4.527 0.002 0.000 0.333 289 F C 0.617 176.517 175.800 0.167 0.000 1.095 289 F CA -1.288 56.708 58.000 -0.007 0.000 1.038 289 F CB 0.974 39.950 39.000 -0.039 0.000 1.156 289 F HN 0.254 nan 8.300 nan 0.000 0.483 290 Y N 0.351 120.801 120.300 0.249 0.000 2.549 290 Y HA 0.869 5.421 4.550 0.003 0.000 0.339 290 Y C -0.359 175.312 175.900 -0.380 0.000 1.053 290 Y CA -2.273 55.791 58.100 -0.061 0.000 1.105 290 Y CB 0.419 38.828 38.460 -0.084 0.000 1.258 290 Y HN 0.736 nan 8.280 nan 0.000 0.478 291 A N 2.408 124.679 122.820 -0.914 0.000 2.407 291 A HA 0.433 4.754 4.320 0.003 0.000 0.248 291 A C 0.108 177.624 177.584 -0.113 0.000 1.082 291 A CA -0.547 51.117 52.037 -0.622 0.000 0.785 291 A CB 0.077 18.617 19.000 -0.766 0.000 1.020 291 A HN 1.018 nan 8.150 nan 0.000 0.489 292 L N 1.678 122.896 121.223 -0.008 0.000 2.693 292 L HA 0.277 4.619 4.340 0.003 0.000 0.235 292 L C 1.580 178.492 176.870 0.069 0.000 1.127 292 L CA 0.663 55.540 54.840 0.063 0.000 0.914 292 L CB 0.171 42.257 42.059 0.046 0.000 1.193 292 L HN 1.170 nan 8.230 nan 0.000 0.502 293 G N 1.665 110.517 108.800 0.087 0.000 2.160 293 G HA2 -0.297 3.665 3.960 0.003 0.000 0.251 293 G HA3 -0.297 3.665 3.960 0.003 0.000 0.251 293 G C 0.050 175.004 174.900 0.089 0.000 1.008 293 G CA 0.671 45.828 45.100 0.094 0.000 0.724 293 G HN 0.595 nan 8.290 nan 0.000 0.514 294 E N -1.161 119.097 120.200 0.096 0.000 2.278 294 E HA 0.612 4.963 4.350 0.003 0.000 0.272 294 E C 0.902 177.552 176.600 0.082 0.000 0.890 294 E CA -0.102 56.345 56.400 0.078 0.000 0.770 294 E CB 1.454 31.182 29.700 0.046 0.000 1.212 294 E HN 1.697 nan 8.360 nan 0.000 0.415 295 G N 3.788 112.644 108.800 0.093 0.000 2.581 295 G HA2 -0.364 3.598 3.960 0.003 0.000 0.291 295 G HA3 -0.364 3.598 3.960 0.003 0.000 0.291 295 G C 0.287 175.176 174.900 -0.019 0.000 1.277 295 G CA 0.515 45.653 45.100 0.064 0.000 0.959 295 G HN 0.953 nan 8.290 nan 0.000 0.554 296 D N 0.625 120.829 120.400 -0.327 0.000 2.358 296 D HA 0.130 4.772 4.640 0.003 0.000 0.224 296 D C 0.605 177.035 176.300 0.217 0.000 1.123 296 D CA 0.101 53.866 54.000 -0.392 0.000 0.833 296 D CB -0.125 40.145 40.800 -0.883 0.000 0.946 296 D HN 0.635 nan 8.370 nan 0.000 0.505 297 K N 0.814 121.283 120.400 0.115 0.000 2.416 297 K HA 0.273 4.595 4.320 0.003 0.000 0.283 297 K C 0.458 177.129 176.600 0.118 0.000 1.037 297 K CA -0.221 56.119 56.287 0.090 0.000 0.995 297 K CB 1.550 34.059 32.500 0.015 0.000 0.938 297 K HN 0.098 nan 8.250 nan 0.000 0.475 298 V N -0.406 119.559 119.914 0.086 0.000 3.181 298 V HA 0.658 4.780 4.120 0.003 0.000 0.314 298 V C -0.653 175.379 176.094 -0.103 0.000 1.173 298 V CA -1.029 61.256 62.300 -0.026 0.000 1.052 298 V CB 1.941 33.780 31.823 0.027 0.000 1.123 298 V HN 0.767 nan 8.190 nan 0.000 0.454 299 K N 0.054 120.324 120.400 -0.216 0.000 2.561 299 K HA 0.486 4.808 4.320 0.003 0.000 0.254 299 K C -1.351 175.085 176.600 -0.273 0.000 0.942 299 K CA -0.439 55.703 56.287 -0.243 0.000 0.818 299 K CB 1.946 34.221 32.500 -0.376 0.000 1.306 299 K HN 1.188 nan 8.250 nan 0.000 0.435 300 C N 5.555 124.756 119.300 -0.165 0.000 2.632 300 C HA 0.227 4.688 4.460 0.003 0.000 0.415 300 C C 1.897 176.814 174.990 -0.121 0.000 1.332 300 C CA -0.418 58.361 59.018 -0.398 0.000 1.874 300 C CB -1.166 26.201 27.740 -0.622 0.000 2.596 300 C HN 0.895 nan 8.230 nan 0.000 0.590 301 F N 3.536 123.490 119.950 0.007 0.000 2.293 301 F HA -0.001 4.527 4.527 0.003 0.000 0.300 301 F C 2.087 177.898 175.800 0.017 0.000 1.086 301 F CA 1.874 59.954 58.000 0.134 0.000 1.375 301 F CB -0.848 38.190 39.000 0.064 0.000 1.045 301 F HN 0.818 nan 8.300 nan 0.000 0.516 302 H N 0.747 119.162 119.070 -1.093 0.000 2.337 302 H HA -0.016 4.542 4.556 0.003 0.000 0.311 302 H C 2.346 177.497 175.328 -0.295 0.000 1.054 302 H CA 1.965 57.529 56.048 -0.807 0.000 1.385 302 H CB -0.326 28.839 29.762 -0.995 0.000 1.437 302 H HN 0.452 nan 8.280 nan 0.000 0.553 303 C N -0.622 118.651 119.300 -0.045 0.000 2.495 303 C HA 0.405 4.867 4.460 0.003 0.000 0.275 303 C C 1.883 176.818 174.990 -0.093 0.000 1.392 303 C CA 0.582 59.602 59.018 0.004 0.000 1.766 303 C CB -0.355 27.427 27.740 0.069 0.000 1.933 303 C HN 0.773 nan 8.230 nan 0.000 0.519 304 G N 0.277 108.984 108.800 -0.154 0.000 2.141 304 G HA2 0.077 4.039 3.960 0.003 0.000 0.242 304 G HA3 0.077 4.039 3.960 0.003 0.000 0.242 304 G C 0.344 175.101 174.900 -0.238 0.000 0.982 304 G CA 0.176 45.198 45.100 -0.129 0.000 0.662 304 G HN 1.192 nan 8.290 nan 0.000 0.527 305 G N -0.255 108.231 108.800 -0.524 0.000 2.444 305 G HA2 0.710 4.672 3.960 0.003 0.000 0.268 305 G HA3 0.710 4.672 3.960 0.003 0.000 0.268 305 G C 0.403 174.995 174.900 -0.514 0.000 1.203 305 G CA 0.383 44.874 45.100 -1.015 0.000 0.835 305 G HN 1.212 nan 8.290 nan 0.000 0.543 306 G N -0.447 108.240 108.800 -0.188 0.000 2.453 306 G HA2 0.604 4.566 3.960 0.003 0.000 0.323 306 G HA3 0.604 4.566 3.960 0.003 0.000 0.323 306 G C -1.482 173.425 174.900 0.010 0.000 1.198 306 G CA -0.507 44.568 45.100 -0.043 0.000 0.959 306 G HN 0.500 nan 8.290 nan 0.000 0.482 307 L N 0.251 121.406 121.223 -0.114 0.000 2.409 307 L HA 0.789 5.131 4.340 0.003 0.000 0.262 307 L C 0.181 176.824 176.870 -0.377 0.000 0.992 307 L CA -0.657 53.988 54.840 -0.324 0.000 0.817 307 L CB 2.140 43.910 42.059 -0.481 0.000 1.350 307 L HN 0.686 nan 8.230 nan 0.000 0.411 308 T N -0.575 113.663 114.554 -0.528 0.000 2.883 308 T HA 0.501 4.853 4.350 0.003 0.000 0.301 308 T C -1.278 173.114 174.700 -0.514 0.000 1.158 308 T CA -0.716 61.133 62.100 -0.419 0.000 1.007 308 T CB 2.161 70.879 68.868 -0.250 0.000 1.186 308 T HN 0.595 nan 8.240 nan 0.000 0.499 309 D N -0.171 120.034 120.400 -0.326 0.000 2.739 309 D HA -0.123 4.519 4.640 0.003 0.000 0.240 309 D C -1.006 175.190 176.300 -0.173 0.000 1.114 309 D CA 0.384 54.264 54.000 -0.199 0.000 0.695 309 D CB -0.974 39.727 40.800 -0.164 0.000 1.078 309 D HN 0.630 nan 8.370 nan 0.000 0.434 310 W N 1.909 123.173 121.300 -0.060 0.000 2.607 310 W HA 0.013 4.675 4.660 0.004 0.000 0.336 310 W C 1.447 177.976 176.519 0.017 0.000 1.439 310 W CA -0.113 57.230 57.345 -0.003 0.000 1.346 310 W CB 0.402 29.876 29.460 0.022 0.000 1.425 310 W HN -0.255 nan 8.180 nan 0.000 0.565 311 K N 5.310 125.834 120.400 0.207 0.000 2.258 311 K HA 0.101 4.423 4.320 0.003 0.000 0.264 311 K C -1.151 175.559 176.600 0.184 0.000 1.007 311 K CA -1.559 54.820 56.287 0.154 0.000 0.941 311 K CB -0.283 32.281 32.500 0.108 0.000 0.966 311 K HN 0.085 nan 8.250 nan 0.000 0.480 312 P HA -0.239 nan 4.420 nan 0.000 0.217 312 P C 0.320 177.696 177.300 0.126 0.000 0.937 312 P CA 1.679 64.848 63.100 0.116 0.000 1.028 312 P CB 0.027 31.778 31.700 0.084 0.000 0.735 313 S N -0.208 115.563 115.700 0.118 0.000 2.489 313 S HA 0.141 4.613 4.470 0.003 0.000 0.237 313 S C 0.143 174.830 174.600 0.145 0.000 1.220 313 S CA -0.228 58.041 58.200 0.115 0.000 1.231 313 S CB -0.568 62.684 63.200 0.087 0.000 0.900 313 S HN 0.165 nan 8.310 nan 0.000 0.492 314 E N 1.278 121.598 120.200 0.201 0.000 2.250 314 E HA 0.342 4.694 4.350 0.003 0.000 0.265 314 E C -0.831 175.930 176.600 0.269 0.000 1.033 314 E CA -0.673 55.884 56.400 0.263 0.000 0.888 314 E CB 0.872 30.787 29.700 0.358 0.000 1.151 314 E HN 0.145 nan 8.360 nan 0.000 0.412 315 D N 1.032 121.615 120.400 0.305 0.000 2.492 315 D HA 0.217 4.859 4.640 0.003 0.000 0.248 315 D C -2.128 174.385 176.300 0.355 0.000 1.101 315 D CA -2.308 51.855 54.000 0.270 0.000 0.840 315 D CB 1.691 42.648 40.800 0.263 0.000 1.209 315 D HN -0.046 nan 8.370 nan 0.000 0.524 316 P HA -0.150 nan 4.420 nan 0.000 0.214 316 P C 0.984 178.561 177.300 0.461 0.000 1.169 316 P CA 1.361 64.595 63.100 0.223 0.000 0.908 316 P CB 0.031 31.695 31.700 -0.060 0.000 0.791 317 W N 0.208 121.738 121.300 0.385 0.000 2.333 317 W HA -0.172 4.489 4.660 0.002 0.000 0.316 317 W C 2.712 179.494 176.519 0.440 0.000 1.215 317 W CA 1.174 58.734 57.345 0.358 0.000 1.278 317 W CB -0.715 28.835 29.460 0.149 0.000 1.154 317 W HN 0.042 nan 8.180 nan 0.000 0.486 318 E N -0.164 120.430 120.200 0.658 0.000 2.048 318 E HA -0.331 4.021 4.350 0.003 0.000 0.202 318 E C 2.227 179.022 176.600 0.325 0.000 1.021 318 E CA 1.760 58.419 56.400 0.431 0.000 0.825 318 E CB -0.209 29.676 29.700 0.308 0.000 0.756 318 E HN 0.227 nan 8.360 nan 0.000 0.454 319 Q N -0.626 119.416 119.800 0.403 0.000 2.124 319 Q HA -0.199 4.143 4.340 0.003 0.000 0.202 319 Q C 2.015 178.336 176.000 0.536 0.000 0.977 319 Q CA 1.525 57.556 55.803 0.381 0.000 0.850 319 Q CB -0.610 28.382 28.738 0.424 0.000 0.901 319 Q HN 0.593 nan 8.270 nan 0.000 0.429 320 H N 0.120 119.553 119.070 0.604 0.000 2.352 320 H HA -0.115 4.443 4.556 0.003 0.000 0.299 320 H C 1.828 177.473 175.328 0.528 0.000 1.097 320 H CA 1.378 57.850 56.048 0.705 0.000 1.311 320 H CB 0.305 30.471 29.762 0.674 0.000 1.377 320 H HN 0.303 nan 8.280 nan 0.000 0.504 321 A N 0.524 123.691 122.820 0.579 0.000 1.970 321 A HA -0.080 4.241 4.320 0.003 0.000 0.216 321 A C 2.224 179.907 177.584 0.165 0.000 1.170 321 A CA 1.090 53.351 52.037 0.374 0.000 0.645 321 A CB -0.316 18.915 19.000 0.384 0.000 0.816 321 A HN 0.422 nan 8.150 nan 0.000 0.447 322 K N -1.176 119.161 120.400 -0.104 0.000 2.001 322 K HA -0.180 4.141 4.320 0.003 0.000 0.208 322 K C 1.745 178.138 176.600 -0.344 0.000 1.048 322 K CA 1.804 57.726 56.287 -0.609 0.000 0.932 322 K CB -0.259 31.667 32.500 -0.957 0.000 0.715 322 K HN 0.667 nan 8.250 nan 0.000 0.437 323 W N -0.931 120.356 121.300 -0.021 0.000 2.630 323 W HA 0.070 4.732 4.660 0.003 0.000 0.271 323 W C 0.288 176.529 176.519 -0.464 0.000 1.244 323 W CA -0.297 56.872 57.345 -0.293 0.000 1.353 323 W CB 0.335 29.510 29.460 -0.475 0.000 1.080 323 W HN -0.027 nan 8.180 nan 0.000 0.594 324 Y N 0.826 121.386 120.300 0.433 0.000 2.553 324 Y HA 0.263 4.814 4.550 0.003 0.000 0.369 324 Y C -1.655 174.436 175.900 0.318 0.000 0.964 324 Y CA -2.184 56.129 58.100 0.355 0.000 1.156 324 Y CB -0.016 38.663 38.460 0.364 0.000 1.218 324 Y HN -0.185 nan 8.280 nan 0.000 0.630 325 P HA -0.116 nan 4.420 nan 0.000 0.222 325 P C 1.645 179.046 177.300 0.168 0.000 1.147 325 P CA 1.348 64.581 63.100 0.222 0.000 0.790 325 P CB 0.328 32.098 31.700 0.117 0.000 0.780 326 G N -0.156 108.752 108.800 0.179 0.000 2.471 326 G HA2 -0.197 3.764 3.960 0.003 0.000 0.219 326 G HA3 -0.197 3.764 3.960 0.003 0.000 0.219 326 G C 0.633 175.617 174.900 0.141 0.000 1.125 326 G CA -0.060 45.124 45.100 0.139 0.000 0.775 326 G HN 0.401 nan 8.290 nan 0.000 0.548 327 C N 1.407 120.825 119.300 0.197 0.000 2.563 327 C HA 0.225 4.687 4.460 0.003 0.000 0.411 327 C C 1.629 176.648 174.990 0.048 0.000 1.386 327 C CA -0.265 58.853 59.018 0.167 0.000 1.703 327 C CB 0.307 28.208 27.740 0.267 0.000 2.596 327 C HN 0.354 nan 8.230 nan 0.000 0.605 328 K N 4.016 124.397 120.400 -0.033 0.000 2.374 328 K HA 0.005 4.327 4.320 0.003 0.000 0.196 328 K C 1.032 177.463 176.600 -0.282 0.000 1.023 328 K CA 0.716 56.918 56.287 -0.142 0.000 1.103 328 K CB -0.240 32.212 32.500 -0.080 0.000 0.848 328 K HN 0.945 nan 8.250 nan 0.000 0.528 329 Y N 1.225 121.232 120.300 -0.488 0.000 2.231 329 Y HA -0.055 4.496 4.550 0.003 0.000 0.294 329 Y C 1.977 177.798 175.900 -0.132 0.000 1.120 329 Y CA 0.615 58.515 58.100 -0.333 0.000 1.141 329 Y CB -0.156 38.105 38.460 -0.331 0.000 1.022 329 Y HN -0.056 nan 8.280 nan 0.000 0.523 330 L N 0.379 121.514 121.223 -0.147 0.000 2.012 330 L HA -0.179 4.163 4.340 0.003 0.000 0.210 330 L C 2.210 178.925 176.870 -0.258 0.000 1.073 330 L CA 2.018 56.736 54.840 -0.203 0.000 0.748 330 L CB -1.268 40.692 42.059 -0.164 0.000 0.891 330 L HN 0.399 nan 8.230 nan 0.000 0.431 331 L N -0.401 120.728 121.223 -0.157 0.000 2.079 331 L HA -0.189 4.153 4.340 0.003 0.000 0.210 331 L C 2.425 179.186 176.870 -0.182 0.000 1.081 331 L CA 1.793 56.556 54.840 -0.129 0.000 0.752 331 L CB -0.745 41.272 42.059 -0.071 0.000 0.896 331 L HN 0.402 nan 8.230 nan 0.000 0.433 332 E N -0.929 119.139 120.200 -0.220 0.000 2.072 332 E HA -0.157 4.195 4.350 0.003 0.000 0.190 332 E C 2.067 178.488 176.600 -0.297 0.000 0.982 332 E CA 0.958 57.230 56.400 -0.213 0.000 0.803 332 E CB 0.024 29.623 29.700 -0.168 0.000 0.755 332 E HN 0.626 nan 8.360 nan 0.000 0.453 333 Q N -0.027 119.494 119.800 -0.465 0.000 2.212 333 Q HA -0.007 4.335 4.340 0.003 0.000 0.199 333 Q C 1.636 177.249 176.000 -0.644 0.000 0.950 333 Q CA 0.818 56.289 55.803 -0.554 0.000 0.863 333 Q CB 0.256 28.568 28.738 -0.710 0.000 0.944 333 Q HN 0.046 nan 8.270 nan 0.000 0.465 334 K N -0.719 119.266 120.400 -0.693 0.000 2.435 334 K HA 0.253 4.575 4.320 0.003 0.000 0.199 334 K C 0.519 176.904 176.600 -0.357 0.000 1.153 334 K CA 0.700 56.542 56.287 -0.741 0.000 0.974 334 K CB 1.214 32.986 32.500 -1.212 0.000 0.997 334 K HN 0.222 nan 8.250 nan 0.000 0.547 335 G N 2.311 110.967 108.800 -0.241 0.000 2.722 335 G HA2 -0.255 3.707 3.960 0.003 0.000 0.686 335 G HA3 -0.255 3.707 3.960 0.003 0.000 0.686 335 G C 0.399 175.282 174.900 -0.027 0.000 1.282 335 G CA 0.111 45.142 45.100 -0.114 0.000 0.817 335 G HN 0.087 nan 8.290 nan 0.000 0.605 336 Q N 0.201 119.988 119.800 -0.021 0.000 2.133 336 Q HA -0.147 4.195 4.340 0.003 0.000 0.208 336 Q C 2.373 178.386 176.000 0.021 0.000 0.991 336 Q CA 2.876 58.681 55.803 0.003 0.000 0.867 336 Q CB -0.105 28.628 28.738 -0.009 0.000 0.911 336 Q HN 0.713 nan 8.270 nan 0.000 0.417 337 E N -1.081 119.129 120.200 0.016 0.000 2.150 337 E HA -0.173 4.179 4.350 0.003 0.000 0.193 337 E C 1.776 178.393 176.600 0.027 0.000 0.985 337 E CA 0.982 57.389 56.400 0.013 0.000 0.814 337 E CB -0.462 29.240 29.700 0.003 0.000 0.752 337 E HN 0.591 nan 8.360 nan 0.000 0.466 338 Y N 1.215 121.472 120.300 -0.071 0.000 2.163 338 Y HA -0.167 4.385 4.550 0.003 0.000 0.288 338 Y C 2.155 178.028 175.900 -0.046 0.000 1.136 338 Y CA 1.471 59.525 58.100 -0.077 0.000 1.147 338 Y CB -0.226 38.153 38.460 -0.135 0.000 0.987 338 Y HN -0.088 nan 8.280 nan 0.000 0.509 339 I N 0.494 121.136 120.570 0.119 0.000 2.179 339 I HA -0.363 3.809 4.170 0.003 0.000 0.242 339 I C 1.962 178.084 176.117 0.008 0.000 1.088 339 I CA 1.465 62.809 61.300 0.073 0.000 1.357 339 I CB -0.651 37.419 38.000 0.116 0.000 1.051 339 I HN 0.271 nan 8.210 nan 0.000 0.409 340 N N 1.000 119.696 118.700 -0.006 0.000 2.094 340 N HA -0.246 4.496 4.740 0.003 0.000 0.191 340 N C 1.382 176.861 175.510 -0.052 0.000 1.023 340 N CA 1.314 54.353 53.050 -0.019 0.000 0.857 340 N CB -0.711 37.764 38.487 -0.020 0.000 1.013 340 N HN 0.437 nan 8.380 nan 0.000 0.426 341 N N 0.484 119.110 118.700 -0.124 0.000 2.346 341 N HA 0.001 4.743 4.740 0.003 0.000 0.225 341 N C 0.022 175.381 175.510 -0.251 0.000 1.144 341 N CA 0.030 52.986 53.050 -0.156 0.000 0.837 341 N CB 0.193 38.593 38.487 -0.146 0.000 1.069 341 N HN 0.080 nan 8.380 nan 0.000 0.487 342 I N -0.481 119.926 120.570 -0.272 0.000 4.327 342 I HA 0.097 4.269 4.170 0.003 0.000 0.331 342 I C 0.738 176.603 176.117 -0.419 0.000 1.348 342 I CA 0.254 61.321 61.300 -0.388 0.000 1.152 342 I CB -0.397 37.283 38.000 -0.533 0.000 1.151 342 I HN 0.188 nan 8.210 nan 0.000 0.410 343 H N -0.872 118.080 119.070 -0.196 0.000 2.573 343 H HA 0.285 4.843 4.556 0.003 0.000 0.236 343 H C 0.217 175.502 175.328 -0.072 0.000 0.907 343 H CA -0.389 55.557 56.048 -0.169 0.000 1.058 343 H CB 0.739 30.404 29.762 -0.163 0.000 1.417 343 H HN -0.149 nan 8.280 nan 0.000 0.425 344 L N 2.918 124.185 121.223 0.072 0.000 2.769 344 L HA -0.181 4.161 4.340 0.003 0.000 0.293 344 L C 1.099 177.980 176.870 0.018 0.000 1.224 344 L CA 2.172 57.026 54.840 0.023 0.000 0.906 344 L CB -0.595 41.461 42.059 -0.005 0.000 1.193 344 L HN 0.843 nan 8.230 nan 0.000 0.488 345 T N -1.278 113.296 114.554 0.032 0.000 5.686 345 T HA -0.248 4.104 4.350 0.003 0.000 0.270 345 T C 0.985 175.764 174.700 0.132 0.000 2.203 345 T CA 1.315 63.441 62.100 0.043 0.000 3.730 345 T CB -1.942 66.942 68.868 0.026 0.000 0.770 345 T HN 0.854 nan 8.240 nan 0.000 1.144 346 H N -0.977 118.032 119.070 -0.101 0.000 3.067 346 H HA 0.307 4.864 4.556 0.003 0.000 0.241 346 H C 2.177 177.464 175.328 -0.069 0.000 0.961 346 H CA 0.317 56.297 56.048 -0.112 0.000 1.123 346 H CB 0.501 30.142 29.762 -0.202 0.000 1.448 346 H HN 0.451 nan 8.280 nan 0.000 0.457 347 S N 1.340 117.088 115.700 0.079 0.000 2.368 347 S HA -0.087 4.385 4.470 0.003 0.000 0.224 347 S C 2.106 176.711 174.600 0.009 0.000 1.029 347 S CA 0.584 58.805 58.200 0.036 0.000 0.988 347 S CB -0.146 63.075 63.200 0.035 0.000 0.838 347 S HN 0.262 nan 8.310 nan 0.000 0.462 348 L N 1.199 122.425 121.223 0.004 0.000 2.083 348 L HA -0.160 4.182 4.340 0.003 0.000 0.209 348 L C 2.661 179.518 176.870 -0.023 0.000 1.083 348 L CA 1.618 56.453 54.840 -0.009 0.000 0.752 348 L CB -0.320 41.733 42.059 -0.010 0.000 0.899 348 L HN 0.432 nan 8.230 nan 0.000 0.433 349 E N -0.445 119.730 120.200 -0.042 0.000 2.028 349 E HA -0.240 4.112 4.350 0.003 0.000 0.191 349 E C 1.993 178.566 176.600 -0.045 0.000 0.988 349 E CA 0.908 57.272 56.400 -0.060 0.000 0.799 349 E CB 0.088 29.720 29.700 -0.113 0.000 0.755 349 E HN 0.327 nan 8.360 nan 0.000 0.447 350 E N 0.275 120.451 120.200 -0.040 0.000 2.160 350 E HA -0.197 4.154 4.350 0.003 0.000 0.195 350 E C 2.105 178.697 176.600 -0.014 0.000 0.991 350 E CA 0.826 57.212 56.400 -0.023 0.000 0.810 350 E CB -0.443 29.251 29.700 -0.011 0.000 0.742 350 E HN 0.355 nan 8.360 nan 0.000 0.466 351 C N 0.075 119.368 119.300 -0.012 0.000 2.440 351 C HA -0.024 4.438 4.460 0.003 0.000 0.278 351 C C 2.569 177.553 174.990 -0.010 0.000 1.295 351 C CA 0.323 59.336 59.018 -0.008 0.000 1.738 351 C CB -0.948 26.788 27.740 -0.006 0.000 1.987 351 C HN 0.320 nan 8.230 nan 0.000 0.492 352 L N 1.007 122.221 121.223 -0.015 0.000 2.554 352 L HA 0.047 4.389 4.340 0.003 0.000 0.226 352 L C 1.830 178.692 176.870 -0.014 0.000 1.137 352 L CA 0.608 55.439 54.840 -0.015 0.000 0.863 352 L CB -0.105 41.943 42.059 -0.018 0.000 0.985 352 L HN 0.429 nan 8.230 nan 0.000 0.451 353 V N -1.992 117.912 119.914 -0.016 0.000 3.331 353 V HA 0.257 4.379 4.120 0.003 0.000 0.332 353 V C 0.800 176.889 176.094 -0.009 0.000 1.341 353 V CA -0.597 61.695 62.300 -0.014 0.000 1.218 353 V CB -1.285 30.527 31.823 -0.018 0.000 1.152 353 V HN 0.647 nan 8.190 nan 0.000 0.445 354 R N 0.000 120.496 120.500 -0.007 0.000 2.786 354 R HA 0.000 4.342 4.340 0.003 0.000 0.208 354 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 354 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 354 R HN 0.000 nan 8.270 nan 0.000 0.535