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_U 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 0.000 174.731 174.700 0.051 0.000 0.000 205 T CA 0.000 62.125 62.100 0.042 0.000 0.000 205 T CB 0.000 68.884 68.868 0.027 0.000 0.000 206 N N 1.013 119.747 118.700 0.058 0.000 2.279 206 N HA 0.270 5.010 4.740 0.000 0.000 0.226 206 N C -0.093 175.477 175.510 0.099 0.000 1.126 206 N CA -0.262 52.831 53.050 0.071 0.000 0.846 206 N CB 0.327 38.846 38.487 0.054 0.000 1.050 206 N HN 0.280 nan 8.380 nan 0.000 0.502 207 S N 0.244 116.014 115.700 0.118 0.000 2.589 207 S HA 0.030 4.500 4.470 0.000 0.000 0.265 207 S C -0.067 174.655 174.600 0.203 0.000 1.342 207 S CA -0.292 57.999 58.200 0.152 0.000 1.005 207 S CB 0.721 64.030 63.200 0.181 0.000 0.909 207 S HN 0.238 nan 8.310 nan 0.000 0.555 208 D N 0.834 121.356 120.400 0.204 0.000 2.400 208 D HA 0.318 4.958 4.640 0.000 0.000 0.238 208 D C -0.311 176.115 176.300 0.210 0.000 1.157 208 D CA 0.598 54.691 54.000 0.154 0.000 0.889 208 D CB 0.425 41.311 40.800 0.143 0.000 1.199 208 D HN 0.379 nan 8.370 nan 0.000 0.436 209 F N -1.427 118.530 119.950 0.012 0.000 2.620 209 F HA 0.669 5.196 4.527 -0.000 0.000 0.320 209 F C -1.074 174.655 175.800 -0.118 0.000 1.069 209 F CA -1.110 56.826 58.000 -0.107 0.000 0.953 209 F CB 0.832 39.784 39.000 -0.080 0.000 1.322 209 F HN -0.002 nan 8.300 nan 0.000 0.479 210 V N 1.982 121.902 119.914 0.009 0.000 2.680 210 V HA 0.586 4.706 4.120 0.000 0.000 0.309 210 V C -0.671 175.497 176.094 0.124 0.000 1.052 210 V CA -0.952 61.325 62.300 -0.039 0.000 0.908 210 V CB 1.761 33.508 31.823 -0.127 0.000 1.001 210 V HN 0.763 nan 8.190 nan 0.000 0.431 211 V N 5.560 125.538 119.914 0.105 0.000 2.394 211 V HA 0.530 4.650 4.120 0.000 0.000 0.282 211 V C -0.459 175.669 176.094 0.057 0.000 1.031 211 V CA -0.300 62.070 62.300 0.117 0.000 0.881 211 V CB 1.387 33.300 31.823 0.150 0.000 0.982 211 V HN 0.680 nan 8.190 nan 0.000 0.451 212 I N 4.968 125.567 120.570 0.049 0.000 2.418 212 I HA 0.455 4.625 4.170 0.000 0.000 0.287 212 I C -0.155 175.998 176.117 0.059 0.000 1.008 212 I CA -0.272 61.052 61.300 0.041 0.000 1.104 212 I CB 1.667 39.673 38.000 0.010 0.000 1.264 212 I HN 0.470 nan 8.210 nan 0.000 0.438 213 K N 5.584 126.042 120.400 0.096 0.000 2.293 213 K HA 0.769 5.089 4.320 0.000 0.000 0.267 213 K C -0.414 176.228 176.600 0.070 0.000 1.010 213 K CA -0.598 55.739 56.287 0.084 0.000 0.875 213 K CB 1.310 33.872 32.500 0.105 0.000 1.106 213 K HN 0.748 nan 8.250 nan 0.000 0.450 214 A N 5.092 127.934 122.820 0.037 0.000 2.492 214 A HA 0.169 4.489 4.320 0.000 0.000 0.254 214 A C 0.540 178.139 177.584 0.026 0.000 1.091 214 A CA -0.117 51.936 52.037 0.027 0.000 0.768 214 A CB -0.041 18.966 19.000 0.011 0.000 1.028 214 A HN 0.929 nan 8.150 nan 0.000 0.498 215 L N 1.552 122.793 121.223 0.030 0.000 2.640 215 L HA 0.228 4.568 4.340 0.000 0.000 0.230 215 L C 0.733 177.610 176.870 0.011 0.000 1.123 215 L CA 0.224 55.077 54.840 0.021 0.000 0.900 215 L CB -0.413 41.668 42.059 0.037 0.000 1.146 215 L HN 0.952 nan 8.230 nan 0.000 0.484 216 E N -2.449 117.757 120.200 0.009 0.000 2.437 216 E HA 0.285 4.635 4.350 0.000 0.000 0.280 216 E C -1.534 175.067 176.600 0.001 0.000 1.044 216 E CA -1.016 55.386 56.400 0.004 0.000 0.826 216 E CB 0.968 30.671 29.700 0.005 0.000 1.358 216 E HN -0.227 nan 8.360 nan 0.000 0.459 217 D N 0.006 120.405 120.400 -0.002 0.000 2.399 217 D HA 0.327 4.967 4.640 0.000 0.000 0.241 217 D C 0.924 177.220 176.300 -0.006 0.000 1.133 217 D CA 1.681 55.679 54.000 -0.004 0.000 0.890 217 D CB 1.038 41.835 40.800 -0.004 0.000 1.201 217 D HN 0.853 nan 8.370 nan 0.000 0.432 218 G N 0.575 109.369 108.800 -0.010 0.000 2.160 218 G HA2 -0.238 3.722 3.960 0.000 0.000 0.244 218 G HA3 -0.238 3.722 3.960 0.000 0.000 0.244 218 G C 0.297 175.185 174.900 -0.020 0.000 1.022 218 G CA 0.037 45.128 45.100 -0.015 0.000 0.741 218 G HN 0.462 nan 8.290 nan 0.000 0.508 219 V N 1.118 121.021 119.914 -0.018 0.000 2.740 219 V HA 0.252 4.372 4.120 0.000 0.000 0.303 219 V C 0.531 176.601 176.094 -0.040 0.000 1.054 219 V CA -0.200 62.087 62.300 -0.023 0.000 1.106 219 V CB 1.124 32.940 31.823 -0.012 0.000 0.957 219 V HN 0.450 nan 8.190 nan 0.000 0.486 220 N N 3.100 121.765 118.700 -0.058 0.000 2.342 220 N HA 0.483 5.223 4.740 0.000 0.000 0.293 220 N C -1.168 174.277 175.510 -0.107 0.000 1.026 220 N CA -0.407 52.588 53.050 -0.091 0.000 0.857 220 N CB 2.394 40.812 38.487 -0.115 0.000 1.256 220 N HN 0.346 nan 8.380 nan 0.000 0.484 221 V N 3.623 123.470 119.914 -0.111 0.000 2.334 221 V HA 0.460 4.580 4.120 0.000 0.000 0.281 221 V C 0.081 176.079 176.094 -0.159 0.000 1.016 221 V CA -0.578 61.657 62.300 -0.110 0.000 0.832 221 V CB 0.891 32.678 31.823 -0.060 0.000 0.999 221 V HN 0.508 nan 8.190 nan 0.000 0.439 222 I N 4.073 124.502 120.570 -0.235 0.000 2.378 222 I HA 0.575 4.745 4.170 0.000 0.000 0.291 222 I C 0.868 176.807 176.117 -0.297 0.000 0.992 222 I CA -0.345 60.732 61.300 -0.372 0.000 1.154 222 I CB 1.802 39.378 38.000 -0.706 0.000 1.315 222 I HN 0.660 nan 8.210 nan 0.000 0.448 223 G N 6.781 115.397 108.800 -0.306 0.000 2.325 223 G HA2 0.591 4.551 3.960 0.000 0.000 0.298 223 G HA3 0.591 4.551 3.960 0.000 0.000 0.298 223 G C -0.799 173.966 174.900 -0.225 0.000 1.134 223 G CA -0.362 44.573 45.100 -0.275 0.000 0.876 223 G HN 0.281 nan 8.290 nan 0.000 0.452 224 L N 2.034 123.308 121.223 0.085 0.000 2.307 224 L HA 0.375 4.715 4.340 0.000 0.000 0.282 224 L C 1.272 178.355 176.870 0.356 0.000 1.051 224 L CA -0.506 54.488 54.840 0.255 0.000 0.804 224 L CB 1.568 43.779 42.059 0.254 0.000 1.197 224 L HN 0.664 nan 8.230 nan 0.000 0.431 225 T N 0.308 115.096 114.554 0.389 0.000 2.908 225 T HA 0.131 4.481 4.350 0.000 0.000 0.301 225 T C 0.383 175.191 174.700 0.181 0.000 1.019 225 T CA -0.545 61.739 62.100 0.307 0.000 1.152 225 T CB 0.240 69.241 68.868 0.221 0.000 0.966 225 T HN 0.557 nan 8.240 nan 0.000 0.540 226 R N 1.814 122.393 120.500 0.132 0.000 2.491 226 R HA 0.508 4.848 4.340 0.000 0.000 0.283 226 R C 0.752 177.071 176.300 0.032 0.000 1.072 226 R CA 0.932 57.070 56.100 0.062 0.000 1.048 226 R CB -0.314 29.997 30.300 0.019 0.000 0.983 226 R HN 1.178 nan 8.270 nan 0.000 0.450 227 G N 1.255 110.069 108.800 0.023 0.000 2.334 227 G HA2 0.021 3.981 3.960 0.000 0.000 0.315 227 G HA3 0.021 3.981 3.960 0.000 0.000 0.315 227 G C 0.013 174.923 174.900 0.018 0.000 1.284 227 G CA -0.232 44.875 45.100 0.012 0.000 0.985 227 G HN 0.665 nan 8.290 nan 0.000 0.504 228 A N -0.882 121.946 122.820 0.013 0.000 1.972 228 A HA 0.202 4.522 4.320 0.000 0.000 0.219 228 A C 1.104 178.699 177.584 0.018 0.000 1.169 228 A CA 2.302 54.346 52.037 0.012 0.000 0.635 228 A CB -0.333 18.671 19.000 0.007 0.000 0.810 228 A HN 0.837 nan 8.150 nan 0.000 0.446 229 D N 0.113 120.528 120.400 0.025 0.000 2.225 229 D HA 0.322 4.962 4.640 0.000 0.000 0.248 229 D C -1.148 175.181 176.300 0.047 0.000 1.096 229 D CA 0.135 54.153 54.000 0.029 0.000 0.863 229 D CB 0.989 41.807 40.800 0.030 0.000 1.156 229 D HN 0.062 nan 8.370 nan 0.000 0.450 230 T N 4.670 119.248 114.554 0.041 0.000 2.809 230 T HA 0.531 4.881 4.350 0.000 0.000 0.284 230 T C -0.185 174.538 174.700 0.038 0.000 0.992 230 T CA -0.833 61.304 62.100 0.062 0.000 0.957 230 T CB 1.242 70.143 68.868 0.054 0.000 0.942 230 T HN 0.536 nan 8.240 nan 0.000 0.439 231 R N 1.155 121.705 120.500 0.084 0.000 2.716 231 R HA 0.576 4.916 4.340 0.000 0.000 0.271 231 R C -1.686 174.743 176.300 0.214 0.000 1.028 231 R CA -0.991 55.124 56.100 0.024 0.000 0.883 231 R CB 0.656 30.965 30.300 0.015 0.000 1.250 231 R HN 0.230 nan 8.270 nan 0.000 0.465 232 F N 2.378 122.353 119.950 0.042 0.000 2.495 232 F HA 0.214 4.741 4.527 0.000 0.000 0.365 232 F C 1.422 177.249 175.800 0.046 0.000 1.090 232 F CA -0.398 57.600 58.000 -0.003 0.000 1.235 232 F CB 0.653 39.634 39.000 -0.031 0.000 1.119 232 F HN 0.817 nan 8.300 nan 0.000 0.562 233 H N -0.971 118.253 119.070 0.257 0.000 2.885 233 H HA 0.263 4.819 4.556 0.000 0.000 0.260 233 H C -0.387 175.062 175.328 0.201 0.000 0.985 233 H CA 0.146 56.305 56.048 0.186 0.000 1.210 233 H CB 0.247 30.103 29.762 0.156 0.000 1.466 233 H HN 0.569 nan 8.280 nan 0.000 0.493 234 H N -0.180 118.747 119.070 -0.237 0.000 3.086 234 H HA 0.495 5.051 4.556 0.000 0.000 0.353 234 H C -1.642 173.577 175.328 -0.181 0.000 1.134 234 H CA -0.695 55.280 56.048 -0.121 0.000 1.248 234 H CB 2.076 31.811 29.762 -0.045 0.000 1.878 234 H HN 0.179 nan 8.280 nan 0.000 0.527 235 S N 3.658 118.921 115.700 -0.728 0.000 2.640 235 S HA 0.315 4.785 4.470 0.000 0.000 0.320 235 S C -0.979 173.262 174.600 -0.599 0.000 1.097 235 S CA -0.720 57.170 58.200 -0.517 0.000 1.092 235 S CB 0.755 63.769 63.200 -0.310 0.000 0.988 235 S HN 0.648 nan 8.310 nan 0.000 0.470 236 E N 3.744 123.762 120.200 -0.302 0.000 2.200 236 E HA 0.337 4.687 4.350 0.000 0.000 0.283 236 E C -0.778 175.778 176.600 -0.073 0.000 1.015 236 E CA -0.258 56.094 56.400 -0.080 0.000 0.819 236 E CB 0.680 30.458 29.700 0.131 0.000 1.081 236 E HN 0.512 nan 8.360 nan 0.000 0.397 237 K N 4.085 124.452 120.400 -0.055 0.000 2.227 237 K HA 0.378 4.698 4.320 0.000 0.000 0.280 237 K C -0.656 175.932 176.600 -0.019 0.000 1.041 237 K CA -0.431 55.830 56.287 -0.043 0.000 0.905 237 K CB 0.791 33.267 32.500 -0.040 0.000 1.068 237 K HN 0.499 nan 8.250 nan 0.000 0.470 238 L N 3.406 124.617 121.223 -0.019 0.000 2.333 238 L HA 0.314 4.654 4.340 0.000 0.000 0.280 238 L C -0.219 176.647 176.870 -0.008 0.000 1.004 238 L CA -0.948 53.887 54.840 -0.009 0.000 0.820 238 L CB 1.573 43.628 42.059 -0.006 0.000 1.247 238 L HN 0.561 nan 8.230 nan 0.000 0.416 239 D N 2.309 122.706 120.400 -0.005 0.000 2.383 239 D HA 0.086 4.726 4.640 0.000 0.000 0.248 239 D C 0.049 176.348 176.300 -0.002 0.000 1.170 239 D CA -0.378 53.620 54.000 -0.004 0.000 0.977 239 D CB 1.201 41.998 40.800 -0.004 0.000 1.120 239 D HN 0.302 nan 8.370 nan 0.000 0.481 240 K N -0.028 120.371 120.400 -0.002 0.000 2.472 240 K HA 0.131 4.451 4.320 0.000 0.000 0.280 240 K C 0.893 177.491 176.600 -0.004 0.000 1.028 240 K CA 0.850 57.136 56.287 -0.002 0.000 1.045 240 K CB -0.047 32.451 32.500 -0.003 0.000 0.902 240 K HN 0.602 nan 8.250 nan 0.000 0.478 241 G N 2.887 111.685 108.800 -0.003 0.000 2.241 241 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 241 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 241 G C -0.239 174.660 174.900 -0.002 0.000 0.998 241 G CA 0.201 45.297 45.100 -0.006 0.000 0.621 241 G HN 0.691 nan 8.290 nan 0.000 0.519 242 E N -0.032 120.168 120.200 0.001 0.000 2.390 242 E HA 0.486 4.836 4.350 0.000 0.000 0.261 242 E C -0.187 176.418 176.600 0.008 0.000 1.076 242 E CA -0.143 56.258 56.400 0.002 0.000 0.905 242 E CB 1.882 31.582 29.700 0.000 0.000 0.984 242 E HN 0.158 nan 8.360 nan 0.000 0.427 243 V N 3.235 123.154 119.914 0.007 0.000 2.540 243 V HA 0.309 4.429 4.120 0.000 0.000 0.302 243 V C -0.849 175.249 176.094 0.006 0.000 1.035 243 V CA -0.842 61.466 62.300 0.015 0.000 0.873 243 V CB 1.606 33.440 31.823 0.018 0.000 0.992 243 V HN 0.408 nan 8.190 nan 0.000 0.428 244 L N 6.244 127.473 121.223 0.010 0.000 2.333 244 L HA 0.703 5.043 4.340 0.000 0.000 0.280 244 L C -0.819 176.053 176.870 0.004 0.000 1.004 244 L CA 0.004 54.843 54.840 -0.001 0.000 0.820 244 L CB 1.530 43.588 42.059 -0.002 0.000 1.247 244 L HN 0.574 nan 8.230 nan 0.000 0.416 245 I N 5.308 125.868 120.570 -0.016 0.000 2.382 245 I HA 0.716 4.886 4.170 0.000 0.000 0.285 245 I C -0.254 175.842 176.117 -0.036 0.000 1.007 245 I CA -0.264 61.028 61.300 -0.013 0.000 1.142 245 I CB 1.609 39.552 38.000 -0.096 0.000 1.289 245 I HN 0.719 nan 8.210 nan 0.000 0.453 246 A N 6.052 128.871 122.820 -0.002 0.000 2.356 246 A HA 0.678 4.998 4.320 0.000 0.000 0.310 246 A C -0.614 176.923 177.584 -0.077 0.000 1.075 246 A CA -0.607 51.398 52.037 -0.053 0.000 0.746 246 A CB 1.150 20.101 19.000 -0.081 0.000 1.221 246 A HN 0.670 nan 8.150 nan 0.000 0.443 247 Q N 0.509 120.272 119.800 -0.062 0.000 2.256 247 Q HA 0.479 4.819 4.340 0.000 0.000 0.232 247 Q C -1.145 174.733 176.000 -0.204 0.000 0.965 247 Q CA -0.266 55.509 55.803 -0.048 0.000 0.908 247 Q CB 0.950 29.720 28.738 0.054 0.000 1.209 247 Q HN 0.653 nan 8.270 nan 0.000 0.489 248 F N 0.717 120.719 119.950 0.088 0.000 2.389 248 F HA 0.281 4.808 4.527 0.000 0.000 0.337 248 F C 0.934 176.774 175.800 0.067 0.000 1.112 248 F CA 0.037 58.079 58.000 0.069 0.000 1.192 248 F CB 1.164 40.191 39.000 0.045 0.000 1.185 248 F HN 0.498 nan 8.300 nan 0.000 0.552 249 T N -2.036 112.675 114.554 0.263 0.000 2.754 249 T HA 0.249 4.599 4.350 0.000 0.000 0.296 249 T C 0.686 175.447 174.700 0.102 0.000 1.205 249 T CA -0.730 61.464 62.100 0.156 0.000 1.009 249 T CB 1.327 70.283 68.868 0.146 0.000 1.368 249 T HN 0.647 nan 8.240 nan 0.000 0.509 250 E N -0.293 119.924 120.200 0.029 0.000 2.130 250 E HA -0.268 4.082 4.350 0.000 0.000 0.196 250 E C 1.248 177.682 176.600 -0.277 0.000 0.998 250 E CA 1.876 58.196 56.400 -0.134 0.000 0.806 250 E CB -0.192 29.380 29.700 -0.212 0.000 0.738 250 E HN 0.764 nan 8.360 nan 0.000 0.459 251 H N -1.642 117.431 119.070 0.005 0.000 2.582 251 H HA 0.204 4.760 4.556 0.000 0.000 0.269 251 H C -0.233 175.116 175.328 0.036 0.000 0.962 251 H CA 0.873 56.884 56.048 -0.062 0.000 1.230 251 H CB 0.985 30.619 29.762 -0.212 0.000 1.445 251 H HN -0.105 nan 8.280 nan 0.000 0.528 252 T N 0.066 114.772 114.554 0.252 0.000 2.833 252 T HA 0.210 4.560 4.350 0.000 0.000 0.297 252 T C 0.442 175.357 174.700 0.359 0.000 1.015 252 T CA -0.443 61.877 62.100 0.368 0.000 0.963 252 T CB 1.234 70.327 68.868 0.375 0.000 0.955 252 T HN 0.291 nan 8.240 nan 0.000 0.449 253 S N 1.020 116.900 115.700 0.300 0.000 2.559 253 S HA 0.671 5.141 4.470 0.000 0.000 0.226 253 S C 0.420 175.134 174.600 0.189 0.000 1.000 253 S CA -0.347 57.978 58.200 0.209 0.000 0.948 253 S CB 0.457 63.699 63.200 0.069 0.000 0.870 253 S HN 0.872 nan 8.310 nan 0.000 0.497 254 A N 0.778 123.806 122.820 0.346 0.000 2.589 254 A HA 0.764 5.084 4.320 0.000 0.000 0.296 254 A C -1.543 176.221 177.584 0.300 0.000 1.062 254 A CA -0.730 51.510 52.037 0.337 0.000 0.686 254 A CB 0.947 20.049 19.000 0.170 0.000 1.282 254 A HN 0.378 nan 8.150 nan 0.000 0.404 255 I N 1.236 121.960 120.570 0.255 0.000 2.499 255 I HA 0.434 4.604 4.170 0.000 0.000 0.288 255 I C -0.232 175.900 176.117 0.025 0.000 1.048 255 I CA -0.457 60.887 61.300 0.073 0.000 1.062 255 I CB 2.294 40.280 38.000 -0.024 0.000 1.238 255 I HN 0.684 nan 8.210 nan 0.000 0.426 256 K N 5.503 125.863 120.400 -0.067 0.000 2.182 256 K HA 0.716 5.036 4.320 0.000 0.000 0.262 256 K C -1.454 175.081 176.600 -0.108 0.000 0.957 256 K CA -0.552 55.686 56.287 -0.082 0.000 0.842 256 K CB 1.876 34.289 32.500 -0.144 0.000 1.099 256 K HN 0.390 nan 8.250 nan 0.000 0.438 257 V N 4.904 124.779 119.914 -0.065 0.000 2.417 257 V HA 0.461 4.581 4.120 0.000 0.000 0.291 257 V C -0.316 175.748 176.094 -0.050 0.000 1.024 257 V CA -0.797 61.466 62.300 -0.060 0.000 0.861 257 V CB 1.368 33.169 31.823 -0.037 0.000 0.985 257 V HN 0.754 nan 8.190 nan 0.000 0.436 258 R N 3.023 123.488 120.500 -0.059 0.000 2.480 258 R HA 0.724 5.064 4.340 0.000 0.000 0.306 258 R C 0.231 176.514 176.300 -0.028 0.000 0.958 258 R CA -0.029 56.046 56.100 -0.041 0.000 0.861 258 R CB 1.981 32.248 30.300 -0.054 0.000 1.171 258 R HN 1.124 nan 8.270 nan 0.000 0.445 259 G N 2.081 110.873 108.800 -0.013 0.000 2.612 259 G HA2 -0.195 3.765 3.960 0.000 0.000 0.686 259 G HA3 -0.195 3.765 3.960 0.000 0.000 0.686 259 G C -1.181 173.721 174.900 0.003 0.000 1.274 259 G CA -0.961 44.136 45.100 -0.006 0.000 0.849 259 G HN 0.497 nan 8.290 nan 0.000 0.595 260 K N 0.350 120.756 120.400 0.010 0.000 2.378 260 K HA 0.587 4.907 4.320 0.000 0.000 0.288 260 K C 0.303 176.923 176.600 0.034 0.000 1.057 260 K CA 0.478 56.778 56.287 0.022 0.000 0.971 260 K CB 0.121 32.635 32.500 0.023 0.000 0.975 260 K HN 1.518 nan 8.250 nan 0.000 0.475 261 A N 4.331 127.179 122.820 0.048 0.000 2.572 261 A HA 0.334 4.654 4.320 0.000 0.000 0.295 261 A C -2.172 175.483 177.584 0.119 0.000 1.072 261 A CA -0.726 51.354 52.037 0.071 0.000 0.691 261 A CB 0.868 19.890 19.000 0.037 0.000 1.291 261 A HN 0.708 nan 8.150 nan 0.000 0.404 262 Y N 1.363 121.663 120.300 0.000 0.000 2.335 262 Y HA 0.701 5.251 4.550 0.000 0.000 0.339 262 Y C -0.644 175.259 175.900 0.005 0.000 0.987 262 Y CA -0.465 57.637 58.100 0.004 0.000 1.140 262 Y CB 0.850 39.313 38.460 0.005 0.000 1.173 262 Y HN 0.534 nan 8.280 nan 0.000 0.486 263 I N 5.727 126.158 120.570 -0.230 0.000 2.474 263 I HA 0.367 4.537 4.170 0.000 0.000 0.294 263 I C -0.965 175.025 176.117 -0.211 0.000 1.005 263 I CA -0.741 60.478 61.300 -0.135 0.000 1.113 263 I CB 2.024 39.968 38.000 -0.093 0.000 1.289 263 I HN 0.491 nan 8.210 nan 0.000 0.436 264 Q N 4.284 124.026 119.800 -0.096 0.000 2.330 264 Q HA 0.542 4.882 4.340 0.000 0.000 0.269 264 Q C -0.554 175.385 176.000 -0.101 0.000 1.022 264 Q CA -0.736 55.013 55.803 -0.090 0.000 0.796 264 Q CB 2.595 31.329 28.738 -0.005 0.000 1.271 264 Q HN 0.772 nan 8.270 nan 0.000 0.450 265 T N -2.225 112.248 114.554 -0.135 0.000 2.883 265 T HA 0.357 4.707 4.350 0.000 0.000 0.284 265 T C 0.801 175.360 174.700 -0.235 0.000 1.041 265 T CA -0.869 61.101 62.100 -0.217 0.000 1.007 265 T CB 1.435 70.175 68.868 -0.214 0.000 1.220 265 T HN 0.692 nan 8.240 nan 0.000 0.552 266 R N -0.384 119.911 120.500 -0.341 0.000 2.170 266 R HA -0.174 4.166 4.340 0.000 0.000 0.242 266 R C 1.362 177.594 176.300 -0.112 0.000 1.145 266 R CA 1.720 57.663 56.100 -0.262 0.000 0.984 266 R CB -0.491 29.613 30.300 -0.327 0.000 0.869 266 R HN 0.709 nan 8.270 nan 0.000 0.455 267 H N -1.188 117.844 119.070 -0.064 0.000 2.548 267 H HA 0.310 4.866 4.556 0.000 0.000 0.265 267 H C 1.070 176.369 175.328 -0.049 0.000 0.969 267 H CA 0.830 56.849 56.048 -0.048 0.000 1.155 267 H CB 0.670 30.408 29.762 -0.039 0.000 1.394 267 H HN 0.509 nan 8.280 nan 0.000 0.570 268 G N -0.375 108.441 108.800 0.026 0.000 2.280 268 G HA2 -0.105 3.855 3.960 0.000 0.000 0.277 268 G HA3 -0.105 3.855 3.960 0.000 0.000 0.277 268 G C -1.341 173.521 174.900 -0.063 0.000 1.288 268 G CA -0.384 44.711 45.100 -0.010 0.000 1.075 268 G HN 0.102 nan 8.290 nan 0.000 0.480 269 V N 0.596 120.453 119.914 -0.095 0.000 2.539 269 V HA 0.767 4.887 4.120 0.000 0.000 0.292 269 V C 0.343 176.321 176.094 -0.192 0.000 1.045 269 V CA -0.094 62.073 62.300 -0.221 0.000 0.945 269 V CB 1.319 32.971 31.823 -0.285 0.000 0.993 269 V HN 0.888 nan 8.190 nan 0.000 0.464 270 I N 2.976 123.403 120.570 -0.239 0.000 2.994 270 I HA 0.544 4.714 4.170 0.000 0.000 0.306 270 I C -0.797 175.207 176.117 -0.189 0.000 1.195 270 I CA -0.223 60.983 61.300 -0.156 0.000 1.001 270 I CB 2.592 40.545 38.000 -0.078 0.000 1.244 270 I HN 0.658 nan 8.210 nan 0.000 0.437 271 E N 3.558 123.698 120.200 -0.101 0.000 2.224 271 E HA 0.409 4.759 4.350 0.000 0.000 0.265 271 E C -1.135 175.456 176.600 -0.014 0.000 0.878 271 E CA -0.700 55.670 56.400 -0.049 0.000 0.759 271 E CB 1.743 31.448 29.700 0.008 0.000 1.164 271 E HN 0.608 nan 8.360 nan 0.000 0.414 272 S N 2.872 118.570 115.700 -0.004 0.000 2.601 272 S HA 0.351 4.821 4.470 0.000 0.000 0.271 272 S C -0.140 174.469 174.600 0.014 0.000 1.305 272 S CA -0.829 57.372 58.200 0.003 0.000 1.022 272 S CB 1.266 64.465 63.200 -0.002 0.000 0.940 272 S HN 0.409 nan 8.310 nan 0.000 0.525 273 E N 0.721 120.928 120.200 0.011 0.000 2.288 273 E HA 0.594 4.944 4.350 0.000 0.000 0.268 273 E C -0.044 176.562 176.600 0.010 0.000 0.885 273 E CA -1.212 55.196 56.400 0.014 0.000 0.767 273 E CB 1.955 31.664 29.700 0.014 0.000 1.220 273 E HN 0.738 nan 8.360 nan 0.000 0.427 274 G N 0.000 108.806 108.800 0.010 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 45.104 45.100 0.007 0.000 0.502 274 G HN 0.000 nan 8.290 nan 0.000 0.925