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 1utf_1_P DATA FIRST_RESID 205 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 205 T HA 0.000 nan 4.350 nan 0.000 0.000 205 T C 0.000 174.727 174.700 0.045 0.000 0.000 205 T CA 0.000 62.123 62.100 0.038 0.000 0.000 205 T CB 0.000 68.881 68.868 0.022 0.000 0.000 206 N N 1.444 120.176 118.700 0.053 0.000 2.276 206 N HA 0.293 5.033 4.740 0.000 0.000 0.212 206 N C -0.125 175.444 175.510 0.098 0.000 1.127 206 N CA -0.170 52.920 53.050 0.067 0.000 0.834 206 N CB 0.327 38.845 38.487 0.052 0.000 1.014 206 N HN 0.357 nan 8.380 nan 0.000 0.491 207 S N 0.139 115.908 115.700 0.115 0.000 2.580 207 S HA -0.009 4.461 4.470 0.000 0.000 0.266 207 S C 0.032 174.757 174.600 0.207 0.000 1.354 207 S CA -0.361 57.932 58.200 0.155 0.000 1.008 207 S CB 0.652 63.964 63.200 0.186 0.000 0.898 207 S HN 0.204 nan 8.310 nan 0.000 0.555 208 D N 0.838 121.369 120.400 0.219 0.000 2.390 208 D HA 0.291 4.931 4.640 0.000 0.000 0.236 208 D C -0.305 176.122 176.300 0.211 0.000 1.189 208 D CA 0.758 54.870 54.000 0.186 0.000 0.887 208 D CB 0.298 41.215 40.800 0.195 0.000 1.198 208 D HN 0.438 nan 8.370 nan 0.000 0.444 209 F N -1.267 118.665 119.950 -0.030 0.000 2.613 209 F HA 0.558 5.085 4.527 0.000 0.000 0.314 209 F C -0.890 174.818 175.800 -0.152 0.000 1.075 209 F CA -1.253 56.668 58.000 -0.132 0.000 0.945 209 F CB 0.975 39.926 39.000 -0.081 0.000 1.310 209 F HN 0.094 nan 8.300 nan 0.000 0.467 210 V N 0.480 120.364 119.914 -0.050 0.000 2.769 210 V HA 0.879 4.999 4.120 0.000 0.000 0.312 210 V C -1.352 174.791 176.094 0.082 0.000 1.061 210 V CA -0.960 61.281 62.300 -0.099 0.000 0.931 210 V CB 1.402 33.129 31.823 -0.159 0.000 1.010 210 V HN 0.875 nan 8.190 nan 0.000 0.433 211 V N 5.496 125.444 119.914 0.056 0.000 2.435 211 V HA 0.592 4.712 4.120 0.000 0.000 0.290 211 V C -0.295 175.830 176.094 0.052 0.000 1.030 211 V CA -0.252 62.110 62.300 0.104 0.000 0.881 211 V CB 1.298 33.205 31.823 0.139 0.000 0.983 211 V HN 0.826 nan 8.190 nan 0.000 0.445 212 I N 4.779 125.382 120.570 0.056 0.000 2.439 212 I HA 0.448 4.618 4.170 0.000 0.000 0.285 212 I C -0.254 175.904 176.117 0.068 0.000 1.021 212 I CA -0.290 61.039 61.300 0.048 0.000 1.091 212 I CB 1.697 39.710 38.000 0.022 0.000 1.242 212 I HN 0.492 nan 8.210 nan 0.000 0.439 213 K N 5.542 126.004 120.400 0.103 0.000 2.265 213 K HA 0.791 5.111 4.320 0.000 0.000 0.267 213 K C -0.467 176.179 176.600 0.076 0.000 0.994 213 K CA -0.557 55.783 56.287 0.089 0.000 0.860 213 K CB 1.424 33.989 32.500 0.109 0.000 1.099 213 K HN 0.711 nan 8.250 nan 0.000 0.448 214 A N 5.237 128.083 122.820 0.043 0.000 2.409 214 A HA 0.230 4.550 4.320 0.000 0.000 0.267 214 A C 0.559 178.159 177.584 0.027 0.000 1.127 214 A CA -0.339 51.717 52.037 0.031 0.000 0.795 214 A CB 0.022 19.032 19.000 0.016 0.000 1.061 214 A HN 0.939 nan 8.150 nan 0.000 0.502 215 L N 1.479 122.720 121.223 0.030 0.000 2.607 215 L HA 0.216 4.556 4.340 0.000 0.000 0.228 215 L C 0.771 177.647 176.870 0.010 0.000 1.123 215 L CA 0.328 55.181 54.840 0.021 0.000 0.890 215 L CB -0.385 41.696 42.059 0.037 0.000 1.103 215 L HN 0.959 nan 8.230 nan 0.000 0.468 216 E N -2.218 117.987 120.200 0.008 0.000 2.423 216 E HA 0.240 4.590 4.350 0.000 0.000 0.280 216 E C -1.541 175.059 176.600 -0.001 0.000 1.030 216 E CA -0.967 55.434 56.400 0.002 0.000 0.812 216 E CB 1.044 30.744 29.700 0.001 0.000 1.313 216 E HN -0.235 nan 8.360 nan 0.000 0.456 217 D N 0.153 120.551 120.400 -0.003 0.000 2.399 217 D HA 0.323 4.963 4.640 0.000 0.000 0.241 217 D C 0.991 177.285 176.300 -0.010 0.000 1.133 217 D CA 1.917 55.913 54.000 -0.006 0.000 0.890 217 D CB 1.016 41.812 40.800 -0.006 0.000 1.201 217 D HN 0.858 nan 8.370 nan 0.000 0.432 218 G N 0.711 109.504 108.800 -0.013 0.000 2.147 218 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 218 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 218 G C 0.353 175.237 174.900 -0.027 0.000 1.005 218 G CA 0.102 45.190 45.100 -0.021 0.000 0.713 218 G HN 0.484 nan 8.290 nan 0.000 0.515 219 V N 0.257 120.159 119.914 -0.020 0.000 2.673 219 V HA 0.178 4.298 4.120 0.000 0.000 0.303 219 V C 0.906 176.978 176.094 -0.037 0.000 1.046 219 V CA 0.558 62.844 62.300 -0.023 0.000 1.126 219 V CB 1.339 33.157 31.823 -0.008 0.000 0.934 219 V HN 0.497 nan 8.190 nan 0.000 0.487 220 N N 3.064 121.732 118.700 -0.053 0.000 2.446 220 N HA 0.486 5.226 4.740 0.000 0.000 0.265 220 N C -1.156 174.310 175.510 -0.073 0.000 0.975 220 N CA -0.544 52.457 53.050 -0.082 0.000 0.928 220 N CB 1.515 39.930 38.487 -0.120 0.000 1.160 220 N HN 0.457 nan 8.380 nan 0.000 0.495 221 V N 5.313 125.192 119.914 -0.058 0.000 2.350 221 V HA 0.402 4.522 4.120 0.000 0.000 0.276 221 V C 0.055 176.120 176.094 -0.048 0.000 1.028 221 V CA -0.434 61.844 62.300 -0.036 0.000 0.860 221 V CB 0.942 32.763 31.823 -0.004 0.000 0.990 221 V HN 0.579 nan 8.190 nan 0.000 0.453 222 I N 4.253 124.790 120.570 -0.054 0.000 2.382 222 I HA 0.528 4.698 4.170 0.000 0.000 0.286 222 I C 0.794 176.910 176.117 -0.000 0.000 1.002 222 I CA -0.298 60.957 61.300 -0.074 0.000 1.135 222 I CB 1.790 39.699 38.000 -0.152 0.000 1.288 222 I HN 0.689 nan 8.210 nan 0.000 0.448 223 G N 6.882 115.673 108.800 -0.016 0.000 2.325 223 G HA2 0.561 4.521 3.960 0.000 0.000 0.298 223 G HA3 0.561 4.521 3.960 0.000 0.000 0.298 223 G C -0.762 174.140 174.900 0.003 0.000 1.134 223 G CA -0.344 44.738 45.100 -0.031 0.000 0.876 223 G HN 0.235 nan 8.290 nan 0.000 0.452 224 L N 1.957 123.291 121.223 0.185 0.000 2.325 224 L HA 0.418 4.758 4.340 0.000 0.000 0.279 224 L C 1.293 178.372 176.870 0.348 0.000 1.054 224 L CA -0.716 54.274 54.840 0.250 0.000 0.804 224 L CB 1.482 43.654 42.059 0.188 0.000 1.200 224 L HN 0.666 nan 8.230 nan 0.000 0.436 225 T N 0.651 115.403 114.554 0.330 0.000 2.853 225 T HA 0.224 4.574 4.350 0.000 0.000 0.298 225 T C 0.452 175.232 174.700 0.133 0.000 0.978 225 T CA -0.623 61.620 62.100 0.239 0.000 1.152 225 T CB 0.253 69.209 68.868 0.147 0.000 0.914 225 T HN 0.541 nan 8.240 nan 0.000 0.539 226 R N 1.924 122.477 120.500 0.087 0.000 2.623 226 R HA 0.482 4.822 4.340 0.000 0.000 0.271 226 R C 0.830 177.130 176.300 0.001 0.000 1.043 226 R CA 1.159 57.275 56.100 0.027 0.000 1.083 226 R CB -0.411 29.880 30.300 -0.015 0.000 0.974 226 R HN 1.190 nan 8.270 nan 0.000 0.436 227 G N 1.094 109.891 108.800 -0.004 0.000 2.316 227 G HA2 -0.012 3.948 3.960 0.000 0.000 0.349 227 G HA3 -0.012 3.948 3.960 0.000 0.000 0.349 227 G C 0.028 174.929 174.900 0.000 0.000 1.274 227 G CA -0.173 44.920 45.100 -0.010 0.000 1.018 227 G HN 0.698 nan 8.290 nan 0.000 0.486 228 A N -0.914 121.906 122.820 -0.001 0.000 2.015 228 A HA 0.274 4.594 4.320 0.000 0.000 0.219 228 A C 0.832 178.423 177.584 0.011 0.000 1.163 228 A CA 2.176 54.214 52.037 0.003 0.000 0.646 228 A CB -0.281 18.719 19.000 0.000 0.000 0.806 228 A HN 0.582 nan 8.150 nan 0.000 0.448 229 D N 0.088 120.498 120.400 0.016 0.000 2.177 229 D HA 0.458 5.098 4.640 0.000 0.000 0.247 229 D C -0.761 175.563 176.300 0.040 0.000 1.063 229 D CA 0.413 54.428 54.000 0.025 0.000 0.867 229 D CB 1.365 42.178 40.800 0.022 0.000 1.168 229 D HN -0.021 nan 8.370 nan 0.000 0.445 230 T N 2.814 117.396 114.554 0.048 0.000 2.833 230 T HA 0.572 4.922 4.350 0.000 0.000 0.297 230 T C 0.048 174.797 174.700 0.083 0.000 1.015 230 T CA -0.888 61.254 62.100 0.070 0.000 0.963 230 T CB 0.956 69.862 68.868 0.063 0.000 0.955 230 T HN 0.431 nan 8.240 nan 0.000 0.449 231 R N 1.455 122.019 120.500 0.107 0.000 2.734 231 R HA 0.665 5.005 4.340 0.000 0.000 0.271 231 R C -1.228 175.173 176.300 0.168 0.000 1.021 231 R CA -1.217 54.952 56.100 0.115 0.000 0.893 231 R CB 0.990 31.315 30.300 0.042 0.000 1.244 231 R HN 0.456 nan 8.270 nan 0.000 0.464 232 F N 1.077 121.062 119.950 0.058 0.000 2.412 232 F HA 0.378 4.905 4.527 0.000 0.000 0.348 232 F C 0.656 176.498 175.800 0.069 0.000 1.102 232 F CA -0.191 57.826 58.000 0.028 0.000 1.196 232 F CB 0.865 39.849 39.000 -0.026 0.000 1.144 232 F HN 0.854 nan 8.300 nan 0.000 0.541 233 H N -0.042 119.044 119.070 0.028 0.000 2.874 233 H HA 0.337 4.893 4.556 0.000 0.000 0.264 233 H C -0.610 174.787 175.328 0.114 0.000 1.007 233 H CA 0.208 56.219 56.048 -0.061 0.000 1.207 233 H CB -0.121 29.660 29.762 0.032 0.000 1.487 233 H HN 0.792 nan 8.280 nan 0.000 0.505 234 H N 0.164 119.123 119.070 -0.184 0.000 3.085 234 H HA 0.467 5.023 4.556 0.000 0.000 0.356 234 H C -1.563 173.852 175.328 0.145 0.000 1.178 234 H CA -0.557 55.504 56.048 0.022 0.000 1.214 234 H CB 1.988 31.716 29.762 -0.057 0.000 1.881 234 H HN 0.218 nan 8.280 nan 0.000 0.538 235 S N 3.814 119.257 115.700 -0.429 0.000 2.659 235 S HA 0.398 4.868 4.470 0.000 0.000 0.312 235 S C -0.972 173.333 174.600 -0.493 0.000 1.114 235 S CA -0.828 57.162 58.200 -0.349 0.000 1.063 235 S CB 1.383 64.401 63.200 -0.303 0.000 0.996 235 S HN 0.636 nan 8.310 nan 0.000 0.478 236 E N 3.305 123.380 120.200 -0.208 0.000 2.134 236 E HA 0.395 4.745 4.350 0.000 0.000 0.278 236 E C -0.846 175.729 176.600 -0.041 0.000 0.959 236 E CA -0.304 56.072 56.400 -0.040 0.000 0.783 236 E CB 0.908 30.709 29.700 0.169 0.000 1.095 236 E HN 0.633 nan 8.360 nan 0.000 0.399 237 K N 3.974 124.350 120.400 -0.039 0.000 2.172 237 K HA 0.427 4.747 4.320 0.000 0.000 0.276 237 K C -0.690 175.905 176.600 -0.008 0.000 1.013 237 K CA -0.495 55.773 56.287 -0.032 0.000 0.913 237 K CB 0.747 33.224 32.500 -0.038 0.000 1.055 237 K HN 0.505 nan 8.250 nan 0.000 0.461 238 L N 2.558 123.777 121.223 -0.008 0.000 2.341 238 L HA 0.382 4.722 4.340 0.000 0.000 0.278 238 L C -0.298 176.572 176.870 -0.001 0.000 1.005 238 L CA -1.143 53.698 54.840 0.001 0.000 0.818 238 L CB 1.618 43.681 42.059 0.007 0.000 1.259 238 L HN 0.503 nan 8.230 nan 0.000 0.418 239 D N 1.566 121.966 120.400 0.001 0.000 2.354 239 D HA 0.119 4.759 4.640 0.000 0.000 0.247 239 D C -0.011 176.290 176.300 0.002 0.000 1.138 239 D CA -0.412 53.587 54.000 -0.000 0.000 0.958 239 D CB 1.143 41.943 40.800 -0.000 0.000 1.144 239 D HN 0.300 nan 8.370 nan 0.000 0.458 240 K N 0.174 120.574 120.400 -0.000 0.000 2.473 240 K HA 0.115 4.435 4.320 0.000 0.000 0.277 240 K C 0.900 177.499 176.600 -0.000 0.000 1.052 240 K CA 0.981 57.268 56.287 0.000 0.000 1.114 240 K CB -0.190 32.308 32.500 -0.002 0.000 0.869 240 K HN 0.628 nan 8.250 nan 0.000 0.481 241 G N 2.961 111.761 108.800 0.001 0.000 2.195 241 G HA2 -0.264 3.696 3.960 0.000 0.000 0.246 241 G HA3 -0.264 3.696 3.960 0.000 0.000 0.246 241 G C -0.251 174.651 174.900 0.004 0.000 0.984 241 G CA 0.186 45.285 45.100 -0.002 0.000 0.633 241 G HN 0.683 nan 8.290 nan 0.000 0.525 242 E N -0.090 120.114 120.200 0.007 0.000 2.366 242 E HA 0.486 4.836 4.350 0.000 0.000 0.266 242 E C -0.158 176.453 176.600 0.019 0.000 1.051 242 E CA -0.251 56.156 56.400 0.011 0.000 0.884 242 E CB 1.946 31.651 29.700 0.010 0.000 1.006 242 E HN 0.137 nan 8.360 nan 0.000 0.417 243 V N 3.395 123.321 119.914 0.020 0.000 2.495 243 V HA 0.294 4.414 4.120 0.000 0.000 0.298 243 V C -0.750 175.359 176.094 0.025 0.000 1.031 243 V CA -0.820 61.498 62.300 0.030 0.000 0.871 243 V CB 1.535 33.378 31.823 0.033 0.000 0.988 243 V HN 0.419 nan 8.190 nan 0.000 0.432 244 L N 6.229 127.470 121.223 0.031 0.000 2.341 244 L HA 0.713 5.053 4.340 0.000 0.000 0.278 244 L C -0.826 176.065 176.870 0.034 0.000 1.005 244 L CA 0.002 54.857 54.840 0.025 0.000 0.818 244 L CB 1.565 43.639 42.059 0.024 0.000 1.259 244 L HN 0.564 nan 8.230 nan 0.000 0.418 245 I N 5.210 125.793 120.570 0.021 0.000 2.382 245 I HA 0.725 4.895 4.170 0.000 0.000 0.285 245 I C -0.318 175.806 176.117 0.011 0.000 1.007 245 I CA -0.153 61.172 61.300 0.042 0.000 1.142 245 I CB 1.684 39.671 38.000 -0.021 0.000 1.289 245 I HN 0.705 nan 8.210 nan 0.000 0.453 246 A N 5.979 128.823 122.820 0.040 0.000 2.359 246 A HA 0.673 4.993 4.320 0.000 0.000 0.303 246 A C -0.680 176.878 177.584 -0.044 0.000 1.066 246 A CA -0.612 51.416 52.037 -0.015 0.000 0.730 246 A CB 1.088 20.065 19.000 -0.038 0.000 1.211 246 A HN 0.650 nan 8.150 nan 0.000 0.439 247 Q N 0.701 120.483 119.800 -0.030 0.000 2.260 247 Q HA 0.458 4.798 4.340 0.000 0.000 0.238 247 Q C -1.092 174.835 176.000 -0.121 0.000 0.948 247 Q CA -0.320 55.473 55.803 -0.016 0.000 0.895 247 Q CB 1.041 29.815 28.738 0.060 0.000 1.218 247 Q HN 0.652 nan 8.270 nan 0.000 0.470 248 F N 0.992 121.003 119.950 0.101 0.000 2.471 248 F HA 0.182 4.709 4.527 0.000 0.000 0.353 248 F C 1.004 176.850 175.800 0.076 0.000 1.113 248 F CA 0.104 58.153 58.000 0.082 0.000 1.262 248 F CB 0.843 39.878 39.000 0.058 0.000 1.146 248 F HN 0.467 nan 8.300 nan 0.000 0.578 249 T N -1.770 112.952 114.554 0.280 0.000 2.778 249 T HA 0.256 4.606 4.350 0.000 0.000 0.293 249 T C 0.754 175.519 174.700 0.108 0.000 1.144 249 T CA -0.775 61.426 62.100 0.169 0.000 1.010 249 T CB 1.391 70.356 68.868 0.163 0.000 1.325 249 T HN 0.637 nan 8.240 nan 0.000 0.515 250 E N -0.274 119.949 120.200 0.038 0.000 2.187 250 E HA -0.283 4.067 4.350 0.000 0.000 0.199 250 E C 1.231 177.660 176.600 -0.285 0.000 1.004 250 E CA 1.855 58.179 56.400 -0.127 0.000 0.813 250 E CB -0.175 29.413 29.700 -0.187 0.000 0.736 250 E HN 0.758 nan 8.360 nan 0.000 0.468 251 H N -1.583 117.481 119.070 -0.009 0.000 2.582 251 H HA 0.187 4.743 4.556 0.000 0.000 0.269 251 H C -0.145 175.179 175.328 -0.007 0.000 0.962 251 H CA 0.910 56.902 56.048 -0.093 0.000 1.230 251 H CB 0.909 30.527 29.762 -0.241 0.000 1.445 251 H HN -0.108 nan 8.280 nan 0.000 0.528 252 T N 0.063 114.763 114.554 0.243 0.000 2.833 252 T HA 0.234 4.584 4.350 0.000 0.000 0.297 252 T C 0.452 175.368 174.700 0.360 0.000 1.015 252 T CA -0.435 61.888 62.100 0.371 0.000 0.963 252 T CB 1.299 70.414 68.868 0.412 0.000 0.955 252 T HN 0.293 nan 8.240 nan 0.000 0.449 253 S N 0.940 116.807 115.700 0.279 0.000 2.603 253 S HA 0.663 5.133 4.470 0.000 0.000 0.232 253 S C 0.399 175.065 174.600 0.109 0.000 1.016 253 S CA -0.385 57.897 58.200 0.136 0.000 0.976 253 S CB 0.479 63.689 63.200 0.016 0.000 0.921 253 S HN 0.882 nan 8.310 nan 0.000 0.516 254 A N 0.841 123.857 122.820 0.327 0.000 2.589 254 A HA 0.773 5.093 4.320 0.000 0.000 0.296 254 A C -1.506 176.278 177.584 0.333 0.000 1.062 254 A CA -0.709 51.531 52.037 0.339 0.000 0.686 254 A CB 0.993 20.088 19.000 0.158 0.000 1.282 254 A HN 0.377 nan 8.150 nan 0.000 0.404 255 I N 1.154 121.897 120.570 0.287 0.000 2.499 255 I HA 0.443 4.613 4.170 0.000 0.000 0.288 255 I C -0.272 175.895 176.117 0.084 0.000 1.048 255 I CA -0.466 60.914 61.300 0.134 0.000 1.062 255 I CB 2.350 40.364 38.000 0.024 0.000 1.238 255 I HN 0.688 nan 8.210 nan 0.000 0.426 256 K N 5.015 125.440 120.400 0.041 0.000 2.221 256 K HA 0.741 5.061 4.320 0.000 0.000 0.258 256 K C -1.456 175.135 176.600 -0.016 0.000 0.944 256 K CA -0.559 55.735 56.287 0.013 0.000 0.823 256 K CB 1.911 34.409 32.500 -0.004 0.000 1.113 256 K HN 0.368 nan 8.250 nan 0.000 0.431 257 V N 4.688 124.593 119.914 -0.015 0.000 2.448 257 V HA 0.487 4.607 4.120 0.000 0.000 0.295 257 V C -0.361 175.715 176.094 -0.030 0.000 1.025 257 V CA -0.815 61.471 62.300 -0.024 0.000 0.859 257 V CB 1.455 33.269 31.823 -0.015 0.000 0.988 257 V HN 0.740 nan 8.190 nan 0.000 0.431 258 R N 2.855 123.329 120.500 -0.043 0.000 2.534 258 R HA 0.744 5.084 4.340 0.000 0.000 0.301 258 R C 0.194 176.473 176.300 -0.035 0.000 0.961 258 R CA -0.028 56.046 56.100 -0.044 0.000 0.871 258 R CB 2.045 32.305 30.300 -0.067 0.000 1.170 258 R HN 1.120 nan 8.270 nan 0.000 0.446 259 G N 2.027 110.813 108.800 -0.023 0.000 2.555 259 G HA2 -0.194 3.766 3.960 0.000 0.000 0.686 259 G HA3 -0.194 3.766 3.960 0.000 0.000 0.686 259 G C -1.232 173.667 174.900 -0.003 0.000 1.275 259 G CA -0.949 44.142 45.100 -0.015 0.000 0.871 259 G HN 0.514 nan 8.290 nan 0.000 0.603 260 K N 0.260 120.662 120.400 0.005 0.000 2.338 260 K HA 0.632 4.952 4.320 0.000 0.000 0.290 260 K C 0.324 176.942 176.600 0.031 0.000 1.069 260 K CA 0.450 56.747 56.287 0.018 0.000 0.941 260 K CB 0.148 32.659 32.500 0.018 0.000 1.023 260 K HN 1.559 nan 8.250 nan 0.000 0.477 261 A N 4.219 127.065 122.820 0.044 0.000 2.572 261 A HA 0.351 4.671 4.320 0.000 0.000 0.295 261 A C -2.150 175.502 177.584 0.113 0.000 1.072 261 A CA -0.723 51.355 52.037 0.069 0.000 0.691 261 A CB 0.832 19.856 19.000 0.040 0.000 1.291 261 A HN 0.718 nan 8.150 nan 0.000 0.404 262 Y N 1.468 121.768 120.300 -0.000 0.000 2.335 262 Y HA 0.699 5.249 4.550 -0.000 0.000 0.339 262 Y C -0.656 175.245 175.900 0.002 0.000 0.987 262 Y CA -0.476 57.626 58.100 0.002 0.000 1.140 262 Y CB 0.842 39.304 38.460 0.003 0.000 1.173 262 Y HN 0.526 nan 8.280 nan 0.000 0.486 263 I N 6.012 126.435 120.570 -0.245 0.000 2.465 263 I HA 0.365 4.535 4.170 0.000 0.000 0.291 263 I C -1.026 174.944 176.117 -0.245 0.000 1.014 263 I CA -0.762 60.443 61.300 -0.158 0.000 1.093 263 I CB 2.003 39.942 38.000 -0.102 0.000 1.267 263 I HN 0.504 nan 8.210 nan 0.000 0.431 264 Q N 4.459 124.182 119.800 -0.129 0.000 2.340 264 Q HA 0.577 4.917 4.340 0.000 0.000 0.268 264 Q C -0.460 175.451 176.000 -0.149 0.000 1.031 264 Q CA -0.784 54.942 55.803 -0.128 0.000 0.804 264 Q CB 2.667 31.375 28.738 -0.048 0.000 1.286 264 Q HN 0.776 nan 8.270 nan 0.000 0.448 265 T N -2.465 111.984 114.554 -0.176 0.000 2.773 265 T HA 0.353 4.703 4.350 0.000 0.000 0.278 265 T C 0.756 175.281 174.700 -0.292 0.000 1.011 265 T CA -0.899 61.041 62.100 -0.266 0.000 1.014 265 T CB 1.340 70.071 68.868 -0.228 0.000 1.293 265 T HN 0.664 nan 8.240 nan 0.000 0.554 266 R N -0.407 119.849 120.500 -0.407 0.000 2.200 266 R HA -0.121 4.219 4.340 0.000 0.000 0.234 266 R C 1.008 177.193 176.300 -0.192 0.000 1.127 266 R CA 1.293 57.197 56.100 -0.327 0.000 0.989 266 R CB -0.430 29.656 30.300 -0.358 0.000 0.869 266 R HN 0.673 nan 8.270 nan 0.000 0.459 267 H N -0.955 118.073 119.070 -0.070 0.000 2.539 267 H HA 0.311 4.867 4.556 0.000 0.000 0.269 267 H C 0.975 176.271 175.328 -0.053 0.000 0.980 267 H CA 0.786 56.804 56.048 -0.050 0.000 1.152 267 H CB 0.669 30.407 29.762 -0.039 0.000 1.407 267 H HN 0.483 nan 8.280 nan 0.000 0.564 268 G N -0.262 108.549 108.800 0.018 0.000 2.362 268 G HA2 -0.135 3.825 3.960 0.000 0.000 0.517 268 G HA3 -0.135 3.825 3.960 0.000 0.000 0.517 268 G C -1.228 173.629 174.900 -0.072 0.000 1.256 268 G CA -0.438 44.652 45.100 -0.016 0.000 1.027 268 G HN 0.108 nan 8.290 nan 0.000 0.491 269 V N 0.395 120.247 119.914 -0.103 0.000 2.567 269 V HA 0.750 4.870 4.120 0.000 0.000 0.289 269 V C 0.386 176.362 176.094 -0.196 0.000 1.049 269 V CA 0.086 62.248 62.300 -0.231 0.000 0.969 269 V CB 1.346 32.989 31.823 -0.300 0.000 0.995 269 V HN 0.950 nan 8.190 nan 0.000 0.471 270 I N 3.007 123.426 120.570 -0.251 0.000 2.994 270 I HA 0.533 4.703 4.170 0.000 0.000 0.306 270 I C -0.798 175.201 176.117 -0.197 0.000 1.195 270 I CA -0.129 61.072 61.300 -0.165 0.000 1.001 270 I CB 2.548 40.496 38.000 -0.086 0.000 1.244 270 I HN 0.683 nan 8.210 nan 0.000 0.437 271 E N 3.345 123.483 120.200 -0.104 0.000 2.234 271 E HA 0.500 4.850 4.350 0.000 0.000 0.266 271 E C -1.226 175.362 176.600 -0.020 0.000 0.877 271 E CA -0.761 55.607 56.400 -0.054 0.000 0.758 271 E CB 1.802 31.507 29.700 0.007 0.000 1.170 271 E HN 0.608 nan 8.360 nan 0.000 0.415 272 S N 2.352 118.048 115.700 -0.007 0.000 2.616 272 S HA 0.453 4.923 4.470 0.000 0.000 0.277 272 S C -0.164 174.441 174.600 0.008 0.000 1.234 272 S CA -0.861 57.338 58.200 -0.002 0.000 1.028 272 S CB 1.453 64.650 63.200 -0.005 0.000 0.988 272 S HN 0.445 nan 8.310 nan 0.000 0.522 273 E N 0.229 120.431 120.200 0.003 0.000 2.248 273 E HA 0.537 4.887 4.350 0.000 0.000 0.267 273 E C 0.306 176.905 176.600 -0.001 0.000 0.877 273 E CA -0.977 55.426 56.400 0.005 0.000 0.759 273 E CB 1.888 31.592 29.700 0.007 0.000 1.182 273 E HN 0.798 nan 8.360 nan 0.000 0.418 274 G N 0.000 108.799 108.800 -0.002 0.000 5.446 274 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 274 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 274 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 274 G HN 0.000 nan 8.290 nan 0.000 0.925