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 2c2v_1_T DATA FIRST_RESID 227 DATA SEQUENCE DIPDYLCGKI SFELMREPCI TPSGITYDRK DIEEHLQRVG HFNPVTRSPL DATA SEQUENCE TQEQLIPNLA MKEVIDAFIS ENGWVEDY 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 227 D HA 0.000 nan 4.640 nan 0.000 0.000 227 D C 0.000 176.282 176.300 -0.030 0.000 0.000 227 D CA 0.000 53.912 54.000 -0.146 0.000 0.000 227 D CB 0.000 40.632 40.800 -0.280 0.000 0.000 228 I N 1.210 121.768 120.570 -0.019 0.000 3.450 228 I HA 0.064 4.233 4.170 -0.000 0.000 0.336 228 I C -2.095 173.866 176.117 -0.260 0.000 1.252 228 I CA -0.868 60.336 61.300 -0.159 0.000 1.427 228 I CB -0.884 37.020 38.000 -0.159 0.000 1.367 228 I HN -0.105 nan 8.210 nan 0.000 0.485 229 P HA 0.070 nan 4.420 nan 0.000 0.270 229 P C 0.021 176.899 177.300 -0.703 0.000 1.227 229 P CA -0.054 62.663 63.100 -0.637 0.000 0.788 229 P CB 0.672 31.744 31.700 -1.047 0.000 0.926 230 D N -0.106 119.884 120.400 -0.684 0.000 2.077 230 D HA -0.161 4.478 4.640 -0.000 0.000 0.196 230 D C 1.557 177.607 176.300 -0.418 0.000 0.986 230 D CA 1.392 55.115 54.000 -0.462 0.000 0.829 230 D CB -1.032 39.577 40.800 -0.318 0.000 0.983 230 D HN 0.557 nan 8.370 nan 0.000 0.453 231 Y N -0.132 120.082 120.300 -0.142 0.000 2.441 231 Y HA -0.143 4.407 4.550 -0.000 0.000 0.273 231 Y C 0.758 176.568 175.900 -0.149 0.000 1.205 231 Y CA 0.436 58.457 58.100 -0.133 0.000 1.410 231 Y CB -0.827 37.574 38.460 -0.098 0.000 0.967 231 Y HN -0.040 nan 8.280 nan 0.000 0.587 232 L N 0.134 121.213 121.223 -0.240 0.000 2.848 232 L HA 0.264 4.604 4.340 -0.000 0.000 0.240 232 L C -0.245 176.512 176.870 -0.188 0.000 1.232 232 L CA -0.785 53.947 54.840 -0.181 0.000 1.031 232 L CB -0.641 41.215 42.059 -0.338 0.000 1.338 232 L HN 0.372 nan 8.230 nan 0.000 0.509 233 C N -1.176 118.017 119.300 -0.178 0.000 2.889 233 C HA 0.765 5.224 4.460 -0.000 0.000 0.307 233 C C 1.131 176.049 174.990 -0.120 0.000 1.251 233 C CA -1.483 57.449 59.018 -0.144 0.000 1.593 233 C CB 1.381 29.006 27.740 -0.191 0.000 2.104 233 C HN 0.575 nan 8.230 nan 0.000 0.476 234 G N 1.732 110.507 108.800 -0.043 0.000 2.241 234 G HA2 0.045 4.005 3.960 -0.000 0.000 0.235 234 G HA3 0.045 4.005 3.960 -0.000 0.000 0.235 234 G C 0.423 175.302 174.900 -0.035 0.000 1.127 234 G CA 0.264 45.378 45.100 0.023 0.000 0.867 234 G HN 0.755 nan 8.290 nan 0.000 0.473 235 K N 1.352 121.673 120.400 -0.132 0.000 2.505 235 K HA 0.307 4.627 4.320 -0.000 0.000 0.192 235 K C 1.487 178.199 176.600 0.187 0.000 1.025 235 K CA 0.225 56.425 56.287 -0.145 0.000 1.086 235 K CB 0.034 32.245 32.500 -0.482 0.000 0.840 235 K HN 0.617 nan 8.250 nan 0.000 0.514 236 I N -2.038 118.706 120.570 0.290 0.000 5.139 236 I HA -0.105 4.065 4.170 -0.000 0.000 0.334 236 I C 1.235 177.491 176.117 0.231 0.000 1.217 236 I CA 0.407 61.868 61.300 0.268 0.000 1.448 236 I CB 0.453 38.589 38.000 0.227 0.000 1.538 236 I HN -0.001 nan 8.210 nan 0.000 0.527 237 S N 0.536 116.370 115.700 0.225 0.000 2.458 237 S HA 0.031 4.500 4.470 -0.000 0.000 0.223 237 S C 1.260 176.025 174.600 0.275 0.000 1.019 237 S CA 0.250 58.547 58.200 0.162 0.000 0.937 237 S CB -0.057 63.209 63.200 0.111 0.000 0.788 237 S HN 0.316 nan 8.310 nan 0.000 0.511 238 F N 1.147 121.090 119.950 -0.013 0.000 2.790 238 F HA -0.232 4.295 4.527 -0.000 0.000 0.426 238 F C 0.481 176.259 175.800 -0.037 0.000 0.586 238 F CA 0.967 58.949 58.000 -0.031 0.000 0.989 238 F CB -1.968 37.019 39.000 -0.022 0.000 1.598 238 F HN 0.339 nan 8.300 nan 0.000 0.282 239 E N 0.650 120.927 120.200 0.127 0.000 2.342 239 E HA 0.404 4.754 4.350 -0.000 0.000 0.257 239 E C -0.018 176.576 176.600 -0.010 0.000 1.150 239 E CA -1.086 55.340 56.400 0.044 0.000 0.926 239 E CB 0.539 30.266 29.700 0.045 0.000 1.074 239 E HN 0.137 nan 8.360 nan 0.000 0.449 240 L N 1.600 122.792 121.223 -0.052 0.000 2.678 240 L HA -0.083 4.257 4.340 -0.000 0.000 0.285 240 L C -0.444 176.401 176.870 -0.041 0.000 1.233 240 L CA 0.988 55.773 54.840 -0.091 0.000 0.920 240 L CB -0.074 41.930 42.059 -0.092 0.000 1.176 240 L HN 0.514 nan 8.230 nan 0.000 0.495 241 M N 5.121 124.693 119.600 -0.047 0.000 2.268 241 M HA 0.054 4.534 4.480 -0.000 0.000 0.349 241 M C 1.151 177.454 176.300 0.004 0.000 1.485 241 M CA 0.380 55.674 55.300 -0.009 0.000 1.094 241 M CB 0.666 33.258 32.600 -0.014 0.000 1.843 241 M HN 0.540 nan 8.290 nan 0.000 0.460 242 R N 1.393 121.909 120.500 0.028 0.000 2.193 242 R HA -0.016 4.324 4.340 -0.000 0.000 0.213 242 R C 0.370 176.687 176.300 0.029 0.000 1.055 242 R CA 0.870 56.993 56.100 0.038 0.000 0.995 242 R CB 0.129 30.471 30.300 0.070 0.000 0.893 242 R HN 0.656 nan 8.270 nan 0.000 0.459 243 E N -0.336 119.882 120.200 0.030 0.000 3.554 243 E HA 0.175 4.525 4.350 -0.000 0.000 0.286 243 E C -2.651 173.968 176.600 0.032 0.000 1.173 243 E CA -1.720 54.697 56.400 0.029 0.000 1.117 243 E CB 0.536 30.261 29.700 0.041 0.000 1.323 243 E HN -0.116 nan 8.360 nan 0.000 0.394 244 P HA -0.008 nan 4.420 nan 0.000 0.265 244 P C -0.583 176.744 177.300 0.044 0.000 1.187 244 P CA -0.041 63.079 63.100 0.033 0.000 0.766 244 P CB 0.653 32.361 31.700 0.013 0.000 0.820 245 C N 2.791 122.135 119.300 0.073 0.000 2.971 245 C HA 0.764 5.223 4.460 -0.000 0.000 0.310 245 C C 0.181 175.220 174.990 0.082 0.000 1.285 245 C CA -0.306 58.748 59.018 0.060 0.000 1.593 245 C CB 1.435 29.207 27.740 0.052 0.000 2.076 245 C HN 0.641 nan 8.230 nan 0.000 0.472 246 I N 1.029 121.635 120.570 0.060 0.000 3.108 246 I HA 0.827 4.996 4.170 -0.000 0.000 0.312 246 I C -0.201 175.956 176.117 0.067 0.000 1.095 246 I CA 0.120 61.464 61.300 0.074 0.000 1.000 246 I CB 2.500 40.524 38.000 0.040 0.000 1.229 246 I HN 0.830 nan 8.210 nan 0.000 0.454 247 T N 1.514 116.114 114.554 0.078 0.000 2.924 247 T HA 0.602 4.952 4.350 -0.000 0.000 0.291 247 T C -2.202 172.521 174.700 0.038 0.000 1.045 247 T CA -1.749 60.383 62.100 0.052 0.000 1.015 247 T CB 1.536 70.444 68.868 0.066 0.000 1.103 247 T HN 0.435 nan 8.240 nan 0.000 0.496 248 P HA -0.297 nan 4.420 nan 0.000 0.214 248 P C 1.806 179.125 177.300 0.031 0.000 0.989 248 P CA 2.529 65.643 63.100 0.024 0.000 1.008 248 P CB -0.384 31.329 31.700 0.022 0.000 0.747 249 S N -2.275 113.449 115.700 0.040 0.000 2.474 249 S HA 0.166 4.636 4.470 -0.000 0.000 0.235 249 S C 1.232 175.856 174.600 0.040 0.000 0.997 249 S CA 0.714 58.938 58.200 0.040 0.000 0.949 249 S CB -0.953 62.277 63.200 0.050 0.000 0.766 249 S HN 0.565 nan 8.310 nan 0.000 0.517 250 G N 1.146 109.977 108.800 0.052 0.000 3.035 250 G HA2 0.019 3.978 3.960 -0.000 0.000 0.214 250 G HA3 0.019 3.978 3.960 -0.000 0.000 0.214 250 G C -0.687 174.231 174.900 0.030 0.000 1.063 250 G CA -0.530 44.593 45.100 0.038 0.000 1.109 250 G HN 0.294 nan 8.290 nan 0.000 0.563 251 I N 0.398 121.004 120.570 0.061 0.000 2.722 251 I HA 0.538 4.708 4.170 -0.000 0.000 0.295 251 I C 0.332 176.463 176.117 0.024 0.000 1.161 251 I CA -0.541 60.754 61.300 -0.008 0.000 1.032 251 I CB 2.101 40.135 38.000 0.056 0.000 1.244 251 I HN 0.176 nan 8.210 nan 0.000 0.421 252 T N 4.922 119.403 114.554 -0.122 0.000 2.895 252 T HA 0.762 5.111 4.350 -0.000 0.000 0.283 252 T C -1.108 173.454 174.700 -0.230 0.000 1.014 252 T CA -0.396 61.681 62.100 -0.038 0.000 1.037 252 T CB 1.395 70.240 68.868 -0.040 0.000 1.006 252 T HN 0.292 nan 8.240 nan 0.000 0.468 253 Y N -0.382 119.900 120.300 -0.031 0.000 2.571 253 Y HA 0.311 4.860 4.550 -0.000 0.000 0.341 253 Y C 0.078 175.967 175.900 -0.018 0.000 1.076 253 Y CA -1.302 56.782 58.100 -0.027 0.000 1.029 253 Y CB 1.197 39.631 38.460 -0.043 0.000 1.308 253 Y HN 0.538 nan 8.280 nan 0.000 0.461 254 D N 1.386 121.887 120.400 0.168 0.000 2.472 254 D HA -0.003 4.637 4.640 -0.000 0.000 0.237 254 D C 1.143 177.496 176.300 0.089 0.000 1.141 254 D CA 0.415 54.476 54.000 0.102 0.000 0.875 254 D CB 0.936 41.782 40.800 0.078 0.000 1.192 254 D HN 0.710 nan 8.370 nan 0.000 0.450 255 R N 3.090 123.624 120.500 0.058 0.000 2.073 255 R HA -0.180 4.159 4.340 -0.000 0.000 0.234 255 R C 2.244 178.558 176.300 0.023 0.000 1.134 255 R CA 1.870 57.990 56.100 0.034 0.000 0.952 255 R CB -0.003 30.314 30.300 0.029 0.000 0.850 255 R HN 0.517 nan 8.270 nan 0.000 0.433 256 K N -0.108 120.312 120.400 0.033 0.000 2.032 256 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 256 K C 1.227 177.842 176.600 0.026 0.000 1.048 256 K CA 1.940 58.244 56.287 0.028 0.000 0.927 256 K CB -0.354 32.166 32.500 0.033 0.000 0.712 256 K HN 0.125 nan 8.250 nan 0.000 0.441 257 D N 1.395 121.819 120.400 0.039 0.000 2.092 257 D HA -0.175 4.464 4.640 -0.000 0.000 0.193 257 D C 2.043 178.346 176.300 0.004 0.000 0.994 257 D CA 1.373 55.398 54.000 0.042 0.000 0.828 257 D CB -0.306 40.542 40.800 0.080 0.000 0.963 257 D HN 0.374 nan 8.370 nan 0.000 0.450 258 I N 0.586 121.125 120.570 -0.053 0.000 2.761 258 I HA -0.144 4.025 4.170 -0.000 0.000 0.261 258 I C 1.792 177.857 176.117 -0.087 0.000 1.198 258 I CA 0.915 62.101 61.300 -0.191 0.000 1.482 258 I CB 0.079 37.807 38.000 -0.454 0.000 1.100 258 I HN -0.088 nan 8.210 nan 0.000 0.445 259 E N 0.534 120.707 120.200 -0.045 0.000 2.118 259 E HA -0.299 4.051 4.350 -0.000 0.000 0.195 259 E C 1.932 178.536 176.600 0.007 0.000 0.992 259 E CA 1.557 57.947 56.400 -0.017 0.000 0.804 259 E CB -0.118 29.576 29.700 -0.009 0.000 0.741 259 E HN 0.605 nan 8.360 nan 0.000 0.458 260 E N 0.061 120.270 120.200 0.015 0.000 2.028 260 E HA -0.236 4.114 4.350 -0.000 0.000 0.191 260 E C 2.070 178.686 176.600 0.028 0.000 0.988 260 E CA 1.087 57.500 56.400 0.022 0.000 0.799 260 E CB -0.100 29.614 29.700 0.024 0.000 0.755 260 E HN 0.297 nan 8.360 nan 0.000 0.447 261 H N 0.137 119.159 119.070 -0.080 0.000 2.431 261 H HA -0.139 4.416 4.556 -0.000 0.000 0.297 261 H C 1.925 177.190 175.328 -0.105 0.000 1.115 261 H CA 1.697 57.678 56.048 -0.111 0.000 1.277 261 H CB -0.045 29.596 29.762 -0.201 0.000 1.372 261 H HN 0.141 nan 8.280 nan 0.000 0.516 262 L N -0.043 121.200 121.223 0.035 0.000 2.179 262 L HA -0.104 4.235 4.340 -0.000 0.000 0.208 262 L C 2.470 179.396 176.870 0.092 0.000 1.096 262 L CA 1.211 56.105 54.840 0.090 0.000 0.779 262 L CB -0.180 41.938 42.059 0.098 0.000 0.922 262 L HN 0.549 nan 8.230 nan 0.000 0.443 263 Q N -0.779 119.042 119.800 0.036 0.000 2.339 263 Q HA -0.017 4.322 4.340 -0.000 0.000 0.205 263 Q C 1.938 177.912 176.000 -0.044 0.000 0.925 263 Q CA 0.282 56.099 55.803 0.023 0.000 0.898 263 Q CB -0.050 28.710 28.738 0.037 0.000 1.013 263 Q HN 0.424 nan 8.270 nan 0.000 0.504 264 R N 0.502 120.961 120.500 -0.068 0.000 2.193 264 R HA 0.054 4.393 4.340 -0.000 0.000 0.213 264 R C 1.410 177.636 176.300 -0.122 0.000 1.055 264 R CA 1.015 57.069 56.100 -0.077 0.000 0.995 264 R CB 0.409 30.680 30.300 -0.049 0.000 0.893 264 R HN 0.067 nan 8.270 nan 0.000 0.459 265 V N -1.708 118.067 119.914 -0.232 0.000 3.408 265 V HA 0.346 4.466 4.120 -0.000 0.000 0.263 265 V C 0.340 176.389 176.094 -0.075 0.000 1.503 265 V CA 0.365 62.544 62.300 -0.201 0.000 1.046 265 V CB 1.441 33.043 31.823 -0.367 0.000 0.851 265 V HN 0.440 nan 8.190 nan 0.000 0.435 266 G N -0.492 108.199 108.800 -0.182 0.000 2.318 266 G HA2 0.204 4.163 3.960 -0.000 0.000 0.302 266 G HA3 0.204 4.163 3.960 -0.000 0.000 0.302 266 G C -1.227 173.752 174.900 0.131 0.000 1.633 266 G CA -0.871 44.309 45.100 0.133 0.000 0.965 266 G HN 0.109 nan 8.290 nan 0.000 0.698 267 H N 0.865 120.080 119.070 0.241 0.000 2.799 267 H HA 0.488 5.044 4.556 -0.000 0.000 0.225 267 H C 0.272 175.780 175.328 0.300 0.000 1.904 267 H CA -0.148 55.998 56.048 0.163 0.000 1.344 267 H CB -1.073 28.754 29.762 0.108 0.000 1.744 267 H HN 0.565 nan 8.280 nan 0.000 0.542 268 F N -2.076 118.009 119.950 0.225 0.000 2.686 268 F HA 0.350 4.877 4.527 -0.000 0.000 0.311 268 F C -0.483 175.403 175.800 0.144 0.000 1.128 268 F CA -1.590 56.507 58.000 0.161 0.000 0.946 268 F CB 1.198 40.277 39.000 0.132 0.000 1.336 268 F HN -0.111 nan 8.300 nan 0.000 0.457 269 N N 2.797 121.497 118.700 -0.000 0.000 2.431 269 N HA 0.253 4.993 4.740 -0.000 0.000 0.265 269 N C -1.928 173.511 175.510 -0.119 0.000 1.184 269 N CA -1.259 51.712 53.050 -0.131 0.000 0.943 269 N CB 0.916 39.437 38.487 0.056 0.000 1.080 269 N HN 0.324 nan 8.380 nan 0.000 0.477 270 P HA -0.296 nan 4.420 nan 0.000 0.225 270 P C 0.592 177.950 177.300 0.098 0.000 1.154 270 P CA 1.223 64.210 63.100 -0.188 0.000 0.885 270 P CB 0.342 32.004 31.700 -0.064 0.000 0.785 271 V N -2.553 117.447 119.914 0.143 0.000 2.996 271 V HA -0.037 4.082 4.120 -0.000 0.000 0.235 271 V C 2.268 178.445 176.094 0.137 0.000 1.205 271 V CA 1.889 64.269 62.300 0.134 0.000 1.225 271 V CB -0.799 31.083 31.823 0.098 0.000 0.995 271 V HN 0.171 nan 8.190 nan 0.000 0.484 272 T N -2.290 112.347 114.554 0.139 0.000 3.039 272 T HA 0.067 4.416 4.350 -0.000 0.000 0.250 272 T C 1.070 175.873 174.700 0.170 0.000 1.052 272 T CA 0.493 62.667 62.100 0.123 0.000 1.125 272 T CB 0.015 68.939 68.868 0.094 0.000 0.908 272 T HN 0.381 nan 8.240 nan 0.000 0.473 273 R N 1.159 121.820 120.500 0.269 0.000 3.776 273 R HA -0.112 4.228 4.340 -0.000 0.000 0.312 273 R C -0.540 175.921 176.300 0.267 0.000 1.181 273 R CA 0.446 56.812 56.100 0.445 0.000 0.836 273 R CB -2.888 27.582 30.300 0.284 0.000 1.324 273 R HN 0.587 nan 8.270 nan 0.000 0.501 274 S N 1.187 117.002 115.700 0.191 0.000 2.565 274 S HA 0.359 4.829 4.470 -0.000 0.000 0.276 274 S C -1.898 172.811 174.600 0.182 0.000 1.326 274 S CA -1.349 56.934 58.200 0.140 0.000 1.045 274 S CB 0.903 64.161 63.200 0.097 0.000 0.918 274 S HN -0.085 nan 8.310 nan 0.000 0.505 275 P HA 0.162 nan 4.420 nan 0.000 0.269 275 P C -0.743 176.639 177.300 0.138 0.000 1.185 275 P CA 0.103 63.304 63.100 0.169 0.000 0.769 275 P CB 0.185 31.950 31.700 0.108 0.000 0.809 276 L N 1.248 122.546 121.223 0.126 0.000 2.847 276 L HA 0.431 4.771 4.340 -0.000 0.000 0.261 276 L C -1.081 175.790 176.870 0.001 0.000 0.926 276 L CA 0.176 55.047 54.840 0.051 0.000 1.010 276 L CB 1.590 43.665 42.059 0.027 0.000 1.538 276 L HN 0.241 nan 8.230 nan 0.000 0.465 277 T N 1.718 116.231 114.554 -0.068 0.000 2.927 277 T HA 0.360 4.710 4.350 -0.000 0.000 0.286 277 T C 0.417 175.032 174.700 -0.141 0.000 1.040 277 T CA 0.373 62.368 62.100 -0.175 0.000 1.010 277 T CB 1.847 70.624 68.868 -0.152 0.000 1.177 277 T HN 0.783 nan 8.240 nan 0.000 0.546 278 Q N 0.240 119.944 119.800 -0.159 0.000 2.435 278 Q HA 0.112 4.452 4.340 -0.000 0.000 0.207 278 Q C 1.209 177.167 176.000 -0.069 0.000 0.956 278 Q CA 1.541 57.284 55.803 -0.100 0.000 0.917 278 Q CB 0.073 28.757 28.738 -0.091 0.000 0.997 278 Q HN 0.596 nan 8.270 nan 0.000 0.497 279 E N 0.360 120.518 120.200 -0.071 0.000 2.340 279 E HA -0.020 4.329 4.350 -0.000 0.000 0.194 279 E C 1.330 177.908 176.600 -0.037 0.000 0.996 279 E CA 0.484 56.856 56.400 -0.047 0.000 0.869 279 E CB 0.291 29.965 29.700 -0.044 0.000 0.835 279 E HN 0.542 nan 8.360 nan 0.000 0.493 280 Q N 0.220 119.995 119.800 -0.042 0.000 2.541 280 Q HA 0.004 4.344 4.340 -0.000 0.000 0.215 280 Q C 0.005 175.991 176.000 -0.023 0.000 0.977 280 Q CA 0.315 56.102 55.803 -0.027 0.000 0.934 280 Q CB -0.035 28.691 28.738 -0.021 0.000 0.988 280 Q HN 0.250 nan 8.270 nan 0.000 0.521 281 L N 1.433 122.638 121.223 -0.030 0.000 2.416 281 L HA 0.211 4.550 4.340 -0.000 0.000 0.272 281 L C 0.055 176.921 176.870 -0.006 0.000 1.161 281 L CA -0.072 54.756 54.840 -0.020 0.000 0.845 281 L CB 0.489 42.531 42.059 -0.029 0.000 1.119 281 L HN 0.134 nan 8.230 nan 0.000 0.464 282 I N 4.180 124.752 120.570 0.004 0.000 2.493 282 I HA 0.363 4.533 4.170 -0.000 0.000 0.298 282 I C -2.093 174.030 176.117 0.010 0.000 0.998 282 I CA -2.102 59.201 61.300 0.005 0.000 1.137 282 I CB 2.193 40.197 38.000 0.007 0.000 1.310 282 I HN 0.369 nan 8.210 nan 0.000 0.445 283 P HA 0.113 nan 4.420 nan 0.000 0.274 283 P C -0.784 176.521 177.300 0.009 0.000 1.246 283 P CA -0.385 62.721 63.100 0.010 0.000 0.795 283 P CB 0.508 32.213 31.700 0.007 0.000 1.006 284 N N 1.103 119.809 118.700 0.010 0.000 2.696 284 N HA 0.114 4.853 4.740 -0.000 0.000 0.308 284 N C 0.733 176.244 175.510 0.002 0.000 1.915 284 N CA -0.094 52.960 53.050 0.007 0.000 0.906 284 N CB -0.451 38.043 38.487 0.010 0.000 1.284 284 N HN 0.214 nan 8.380 nan 0.000 0.488 285 L N 0.012 121.235 121.223 -0.000 0.000 2.270 285 L HA -0.182 4.157 4.340 -0.000 0.000 0.217 285 L C 2.373 179.241 176.870 -0.004 0.000 1.107 285 L CA 1.452 56.290 54.840 -0.004 0.000 0.772 285 L CB -0.592 41.465 42.059 -0.004 0.000 0.902 285 L HN 0.294 nan 8.230 nan 0.000 0.439 286 A N 0.473 123.291 122.820 -0.004 0.000 1.834 286 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 286 A C 2.364 179.948 177.584 -0.001 0.000 1.203 286 A CA 1.977 54.012 52.037 -0.004 0.000 0.621 286 A CB -0.517 18.479 19.000 -0.007 0.000 0.841 286 A HN 0.262 nan 8.150 nan 0.000 0.446 287 M N -0.411 119.188 119.600 -0.002 0.000 2.204 287 M HA -0.277 4.202 4.480 -0.000 0.000 0.255 287 M C 2.064 178.365 176.300 0.000 0.000 1.073 287 M CA 2.417 57.717 55.300 0.001 0.000 1.084 287 M CB -1.460 31.138 32.600 -0.003 0.000 1.289 287 M HN 0.595 nan 8.290 nan 0.000 0.419 288 K N 0.002 120.399 120.400 -0.004 0.000 2.259 288 K HA -0.235 4.084 4.320 -0.000 0.000 0.206 288 K C 1.564 178.160 176.600 -0.007 0.000 1.044 288 K CA 1.984 58.264 56.287 -0.011 0.000 0.931 288 K CB 0.075 32.564 32.500 -0.019 0.000 0.726 288 K HN 0.541 nan 8.250 nan 0.000 0.467 289 E N -1.009 119.192 120.200 0.003 0.000 2.175 289 E HA -0.046 4.304 4.350 -0.000 0.000 0.195 289 E C 1.905 178.527 176.600 0.036 0.000 0.934 289 E CA 0.508 56.915 56.400 0.012 0.000 0.870 289 E CB 0.201 29.906 29.700 0.008 0.000 0.838 289 E HN 0.005 nan 8.360 nan 0.000 0.474 290 V N 2.399 122.335 119.914 0.036 0.000 2.313 290 V HA -0.318 3.802 4.120 -0.000 0.000 0.253 290 V C 2.168 178.319 176.094 0.095 0.000 1.070 290 V CA 1.381 63.720 62.300 0.065 0.000 1.057 290 V CB -0.569 31.288 31.823 0.056 0.000 0.653 290 V HN 0.224 nan 8.190 nan 0.000 0.450 291 I N 0.543 121.141 120.570 0.047 0.000 2.040 291 I HA -0.200 3.970 4.170 -0.000 0.000 0.224 291 I C 2.399 178.581 176.117 0.108 0.000 1.038 291 I CA 1.577 62.895 61.300 0.032 0.000 1.330 291 I CB -1.767 36.223 38.000 -0.016 0.000 1.076 291 I HN 0.347 nan 8.210 nan 0.000 0.388 292 D N 1.271 121.709 120.400 0.063 0.000 2.347 292 D HA -0.324 4.316 4.640 -0.000 0.000 0.189 292 D C 2.018 178.383 176.300 0.109 0.000 1.020 292 D CA 2.121 56.164 54.000 0.072 0.000 0.875 292 D CB -0.740 40.075 40.800 0.025 0.000 0.928 292 D HN 0.434 nan 8.370 nan 0.000 0.454 293 A N 1.201 124.082 122.820 0.101 0.000 1.997 293 A HA -0.333 3.987 4.320 -0.000 0.000 0.237 293 A C 2.179 179.869 177.584 0.176 0.000 1.807 293 A CA 2.578 54.685 52.037 0.117 0.000 0.863 293 A CB -1.631 17.448 19.000 0.131 0.000 0.821 293 A HN 0.332 nan 8.150 nan 0.000 0.500 294 F N 1.080 121.056 119.950 0.044 0.000 2.043 294 F HA -0.259 4.268 4.527 -0.001 0.000 0.297 294 F C 2.123 177.965 175.800 0.071 0.000 1.121 294 F CA 2.531 60.567 58.000 0.060 0.000 1.199 294 F CB -0.410 38.629 39.000 0.063 0.000 0.968 294 F HN 0.410 nan 8.300 nan 0.000 0.478 295 I N -0.417 120.495 120.570 0.570 0.000 2.462 295 I HA -0.283 3.886 4.170 -0.000 0.000 0.259 295 I C 1.705 177.917 176.117 0.158 0.000 1.156 295 I CA 1.719 63.231 61.300 0.353 0.000 1.417 295 I CB -1.404 36.733 38.000 0.228 0.000 1.088 295 I HN 0.125 nan 8.210 nan 0.000 0.442 296 S N 0.445 116.205 115.700 0.100 0.000 2.346 296 S HA 0.042 4.512 4.470 -0.000 0.000 0.204 296 S C 1.437 176.035 174.600 -0.004 0.000 1.008 296 S CA 0.521 58.744 58.200 0.038 0.000 0.925 296 S CB -0.456 62.763 63.200 0.032 0.000 0.903 296 S HN 0.565 nan 8.310 nan 0.000 0.537 297 E N 2.015 122.198 120.200 -0.029 0.000 1.973 297 E HA -0.304 4.046 4.350 -0.000 0.000 0.233 297 E C 1.790 178.303 176.600 -0.145 0.000 0.960 297 E CA 1.634 57.983 56.400 -0.084 0.000 0.884 297 E CB -0.530 29.108 29.700 -0.103 0.000 0.817 297 E HN 0.472 nan 8.360 nan 0.000 0.570 298 N N 0.226 118.683 118.700 -0.405 0.000 2.096 298 N HA -0.187 4.553 4.740 -0.000 0.000 0.195 298 N C 0.300 175.844 175.510 0.057 0.000 1.017 298 N CA 1.476 54.292 53.050 -0.390 0.000 0.870 298 N CB -0.220 37.671 38.487 -0.992 0.000 1.024 298 N HN 0.421 nan 8.380 nan 0.000 0.434 299 G N -0.421 108.401 108.800 0.037 0.000 2.502 299 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.273 299 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.273 299 G C -1.016 174.080 174.900 0.327 0.000 1.021 299 G CA 0.009 45.190 45.100 0.134 0.000 1.333 299 G HN 0.285 nan 8.290 nan 0.000 0.508 300 W N 1.414 122.757 121.300 0.072 0.000 3.127 300 W HA 0.539 5.198 4.660 -0.001 0.000 0.330 300 W C 0.723 177.301 176.519 0.098 0.000 1.187 300 W CA -0.451 56.948 57.345 0.090 0.000 1.198 300 W CB 2.140 31.666 29.460 0.110 0.000 1.408 300 W HN 0.847 nan 8.180 nan 0.000 0.529 301 V N 1.762 121.756 119.914 0.132 0.000 3.786 301 V HA -0.332 3.788 4.120 -0.000 0.000 0.539 301 V C -0.307 175.849 176.094 0.104 0.000 0.682 301 V CA 0.714 63.106 62.300 0.155 0.000 2.102 301 V CB -0.324 31.658 31.823 0.265 0.000 2.498 301 V HN 0.683 nan 8.190 nan 0.000 0.520 302 E N 1.261 121.507 120.200 0.076 0.000 2.336 302 E HA 0.752 5.102 4.350 -0.000 0.000 0.267 302 E C -0.655 175.989 176.600 0.075 0.000 0.906 302 E CA -0.717 55.724 56.400 0.070 0.000 0.781 302 E CB 2.649 32.376 29.700 0.045 0.000 1.261 302 E HN 0.774 nan 8.360 nan 0.000 0.436 303 D N -0.532 119.924 120.400 0.093 0.000 2.798 303 D HA 0.452 5.092 4.640 -0.000 0.000 0.308 303 D C -1.450 174.952 176.300 0.170 0.000 1.187 303 D CA -0.166 53.900 54.000 0.111 0.000 1.033 303 D CB 0.803 41.675 40.800 0.119 0.000 1.445 303 D HN 0.422 nan 8.370 nan 0.000 0.550 304 Y N 0.000 120.311 120.300 0.018 0.000 2.660 304 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 304 Y CA 0.000 58.110 58.100 0.016 0.000 1.940 304 Y CB 0.000 38.471 38.460 0.019 0.000 1.050 304 Y HN 0.000 nan 8.280 nan 0.000 0.758