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_L 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 0.000 174.728 174.700 0.046 0.000 0.000 205 T CA 0.000 62.122 62.100 0.037 0.000 0.000 205 T CB 0.000 68.884 68.868 0.026 0.000 0.000 206 N N 1.380 120.113 118.700 0.054 0.000 2.714 206 N HA 0.327 5.067 4.740 0.000 0.000 0.298 206 N C 0.276 175.845 175.510 0.099 0.000 1.298 206 N CA -0.194 52.898 53.050 0.070 0.000 1.007 206 N CB 0.362 38.884 38.487 0.058 0.000 1.318 206 N HN 0.419 nan 8.380 nan 0.000 0.516 207 S N -0.177 115.594 115.700 0.117 0.000 2.600 207 S HA 0.011 4.481 4.470 0.000 0.000 0.265 207 S C 0.070 174.795 174.600 0.210 0.000 1.325 207 S CA -0.390 57.902 58.200 0.154 0.000 1.002 207 S CB 0.692 63.999 63.200 0.178 0.000 0.921 207 S HN 0.310 nan 8.310 nan 0.000 0.554 208 D N 0.401 120.934 120.400 0.222 0.000 2.360 208 D HA 0.400 5.040 4.640 0.000 0.000 0.242 208 D C -0.351 176.104 176.300 0.258 0.000 1.184 208 D CA 0.095 54.216 54.000 0.201 0.000 0.930 208 D CB 0.495 41.344 40.800 0.083 0.000 1.161 208 D HN 0.420 nan 8.370 nan 0.000 0.447 209 F N -1.284 118.679 119.950 0.022 0.000 2.629 209 F HA 0.668 5.195 4.527 0.000 0.000 0.316 209 F C -1.288 174.450 175.800 -0.103 0.000 1.081 209 F CA -1.070 56.880 58.000 -0.083 0.000 0.954 209 F CB 0.862 39.827 39.000 -0.057 0.000 1.337 209 F HN 0.009 nan 8.300 nan 0.000 0.474 210 V N 2.137 122.041 119.914 -0.017 0.000 2.628 210 V HA 0.598 4.718 4.120 0.000 0.000 0.306 210 V C -0.693 175.459 176.094 0.096 0.000 1.045 210 V CA -0.941 61.316 62.300 -0.071 0.000 0.905 210 V CB 1.852 33.592 31.823 -0.138 0.000 0.997 210 V HN 0.768 nan 8.190 nan 0.000 0.436 211 V N 5.555 125.520 119.914 0.084 0.000 2.394 211 V HA 0.535 4.655 4.120 0.000 0.000 0.282 211 V C -0.506 175.629 176.094 0.067 0.000 1.031 211 V CA -0.328 62.044 62.300 0.120 0.000 0.881 211 V CB 1.411 33.330 31.823 0.160 0.000 0.982 211 V HN 0.677 nan 8.190 nan 0.000 0.451 212 I N 4.929 125.534 120.570 0.058 0.000 2.439 212 I HA 0.444 4.614 4.170 0.000 0.000 0.285 212 I C -0.170 175.984 176.117 0.062 0.000 1.021 212 I CA -0.257 61.072 61.300 0.048 0.000 1.091 212 I CB 1.628 39.636 38.000 0.013 0.000 1.242 212 I HN 0.479 nan 8.210 nan 0.000 0.439 213 K N 5.488 125.947 120.400 0.098 0.000 2.265 213 K HA 0.791 5.111 4.320 0.000 0.000 0.267 213 K C -0.425 176.215 176.600 0.067 0.000 0.994 213 K CA -0.575 55.758 56.287 0.077 0.000 0.860 213 K CB 1.309 33.857 32.500 0.080 0.000 1.099 213 K HN 0.733 nan 8.250 nan 0.000 0.448 214 A N 5.239 128.080 122.820 0.034 0.000 2.454 214 A HA 0.213 4.533 4.320 0.000 0.000 0.260 214 A C 0.593 178.190 177.584 0.023 0.000 1.106 214 A CA -0.289 51.762 52.037 0.024 0.000 0.780 214 A CB 0.013 19.018 19.000 0.008 0.000 1.044 214 A HN 0.939 nan 8.150 nan 0.000 0.498 215 L N 1.416 122.656 121.223 0.029 0.000 2.607 215 L HA 0.204 4.544 4.340 0.000 0.000 0.228 215 L C 0.803 177.679 176.870 0.011 0.000 1.123 215 L CA 0.292 55.145 54.840 0.023 0.000 0.890 215 L CB -0.377 41.708 42.059 0.042 0.000 1.103 215 L HN 0.951 nan 8.230 nan 0.000 0.468 216 E N -2.330 117.875 120.200 0.008 0.000 2.454 216 E HA 0.301 4.651 4.350 0.000 0.000 0.279 216 E C -1.442 175.157 176.600 -0.002 0.000 1.029 216 E CA -1.016 55.385 56.400 0.002 0.000 0.831 216 E CB 0.967 30.668 29.700 0.002 0.000 1.405 216 E HN -0.239 nan 8.360 nan 0.000 0.463 217 D N -0.208 120.189 120.400 -0.005 0.000 2.368 217 D HA 0.296 4.936 4.640 0.000 0.000 0.240 217 D C 0.943 177.236 176.300 -0.012 0.000 1.169 217 D CA 1.674 55.669 54.000 -0.008 0.000 0.906 217 D CB 0.833 41.628 40.800 -0.008 0.000 1.187 217 D HN 0.835 nan 8.370 nan 0.000 0.435 218 G N 0.072 108.863 108.800 -0.016 0.000 2.179 218 G HA2 -0.247 3.713 3.960 0.000 0.000 0.257 218 G HA3 -0.247 3.713 3.960 0.000 0.000 0.257 218 G C 0.341 175.223 174.900 -0.029 0.000 1.010 218 G CA 0.251 45.338 45.100 -0.023 0.000 0.736 218 G HN 0.434 nan 8.290 nan 0.000 0.513 219 V N 0.886 120.785 119.914 -0.026 0.000 2.740 219 V HA 0.230 4.350 4.120 0.000 0.000 0.303 219 V C 0.527 176.591 176.094 -0.051 0.000 1.054 219 V CA -0.199 62.081 62.300 -0.032 0.000 1.106 219 V CB 1.152 32.964 31.823 -0.019 0.000 0.957 219 V HN 0.439 nan 8.190 nan 0.000 0.486 220 N N 2.988 121.646 118.700 -0.071 0.000 2.407 220 N HA 0.428 5.168 4.740 0.000 0.000 0.277 220 N C -1.105 174.335 175.510 -0.116 0.000 0.995 220 N CA -0.365 52.621 53.050 -0.107 0.000 0.903 220 N CB 2.243 40.649 38.487 -0.136 0.000 1.218 220 N HN 0.361 nan 8.380 nan 0.000 0.487 221 V N 3.902 123.748 119.914 -0.113 0.000 2.328 221 V HA 0.465 4.585 4.120 0.000 0.000 0.278 221 V C 0.230 176.235 176.094 -0.148 0.000 1.021 221 V CA -0.592 61.644 62.300 -0.106 0.000 0.838 221 V CB 0.708 32.497 31.823 -0.058 0.000 0.999 221 V HN 0.489 nan 8.190 nan 0.000 0.447 222 I N 4.030 124.479 120.570 -0.203 0.000 2.362 222 I HA 0.584 4.754 4.170 0.000 0.000 0.289 222 I C 0.896 176.887 176.117 -0.209 0.000 0.994 222 I CA -0.249 60.872 61.300 -0.298 0.000 1.158 222 I CB 1.756 39.420 38.000 -0.560 0.000 1.315 222 I HN 0.664 nan 8.210 nan 0.000 0.451 223 G N 6.732 115.393 108.800 -0.232 0.000 2.325 223 G HA2 0.599 4.559 3.960 0.000 0.000 0.298 223 G HA3 0.599 4.559 3.960 0.000 0.000 0.298 223 G C -0.794 174.014 174.900 -0.153 0.000 1.134 223 G CA -0.369 44.607 45.100 -0.207 0.000 0.876 223 G HN 0.304 nan 8.290 nan 0.000 0.452 224 L N 2.001 123.321 121.223 0.162 0.000 2.309 224 L HA 0.373 4.713 4.340 0.000 0.000 0.282 224 L C 1.218 178.313 176.870 0.375 0.000 1.036 224 L CA -0.564 54.457 54.840 0.301 0.000 0.806 224 L CB 1.616 43.843 42.059 0.279 0.000 1.220 224 L HN 0.661 nan 8.230 nan 0.000 0.429 225 T N 0.230 115.014 114.554 0.384 0.000 2.902 225 T HA 0.164 4.514 4.350 0.000 0.000 0.301 225 T C 0.354 175.155 174.700 0.169 0.000 1.012 225 T CA -0.558 61.716 62.100 0.291 0.000 1.151 225 T CB 0.341 69.329 68.868 0.199 0.000 0.946 225 T HN 0.597 nan 8.240 nan 0.000 0.542 226 R N 1.814 122.386 120.500 0.120 0.000 2.594 226 R HA 0.520 4.860 4.340 0.000 0.000 0.272 226 R C 0.758 177.073 176.300 0.025 0.000 1.074 226 R CA 0.890 57.024 56.100 0.056 0.000 1.105 226 R CB -0.279 30.030 30.300 0.015 0.000 1.008 226 R HN 1.223 nan 8.270 nan 0.000 0.472 227 G N 0.858 109.666 108.800 0.013 0.000 2.343 227 G HA2 0.004 3.964 3.960 0.000 0.000 0.562 227 G HA3 0.004 3.964 3.960 0.000 0.000 0.562 227 G C 0.089 174.994 174.900 0.009 0.000 1.269 227 G CA -0.188 44.913 45.100 0.003 0.000 1.011 227 G HN 0.724 nan 8.290 nan 0.000 0.498 228 A N -0.883 121.939 122.820 0.004 0.000 1.972 228 A HA 0.209 4.529 4.320 0.000 0.000 0.219 228 A C 1.137 178.726 177.584 0.007 0.000 1.169 228 A CA 2.467 54.506 52.037 0.004 0.000 0.635 228 A CB -0.325 18.676 19.000 0.000 0.000 0.810 228 A HN 0.873 nan 8.150 nan 0.000 0.446 229 D N -0.480 119.928 120.400 0.012 0.000 2.175 229 D HA 0.387 5.027 4.640 0.000 0.000 0.248 229 D C -1.155 175.160 176.300 0.026 0.000 1.047 229 D CA 0.191 54.198 54.000 0.013 0.000 0.883 229 D CB 1.186 41.995 40.800 0.014 0.000 1.180 229 D HN 0.012 nan 8.370 nan 0.000 0.438 230 T N 4.320 118.883 114.554 0.014 0.000 2.864 230 T HA 0.470 4.820 4.350 0.000 0.000 0.299 230 T C -0.176 174.510 174.700 -0.023 0.000 1.011 230 T CA -0.820 61.295 62.100 0.026 0.000 0.975 230 T CB 1.094 69.976 68.868 0.023 0.000 0.962 230 T HN 0.487 nan 8.240 nan 0.000 0.448 231 R N 1.639 122.142 120.500 0.006 0.000 2.734 231 R HA 0.558 4.898 4.340 0.000 0.000 0.271 231 R C -1.696 174.654 176.300 0.082 0.000 1.021 231 R CA -0.862 55.180 56.100 -0.096 0.000 0.893 231 R CB 0.742 31.006 30.300 -0.060 0.000 1.244 231 R HN 0.244 nan 8.270 nan 0.000 0.464 232 F N 2.423 122.401 119.950 0.046 0.000 2.467 232 F HA 0.227 4.754 4.527 0.000 0.000 0.362 232 F C 1.368 177.196 175.800 0.047 0.000 1.090 232 F CA -0.345 57.656 58.000 0.002 0.000 1.202 232 F CB 0.614 39.596 39.000 -0.030 0.000 1.113 232 F HN 0.778 nan 8.300 nan 0.000 0.541 233 H N -0.969 118.260 119.070 0.265 0.000 2.750 233 H HA 0.278 4.834 4.556 0.000 0.000 0.263 233 H C -0.312 175.147 175.328 0.219 0.000 0.964 233 H CA 0.129 56.294 56.048 0.193 0.000 1.205 233 H CB 0.207 30.066 29.762 0.161 0.000 1.454 233 H HN 0.598 nan 8.280 nan 0.000 0.503 234 H N -0.379 118.546 119.070 -0.243 0.000 3.086 234 H HA 0.487 5.043 4.556 0.000 0.000 0.353 234 H C -1.693 173.534 175.328 -0.168 0.000 1.134 234 H CA -0.710 55.270 56.048 -0.114 0.000 1.248 234 H CB 2.029 31.779 29.762 -0.021 0.000 1.878 234 H HN 0.155 nan 8.280 nan 0.000 0.527 235 S N 3.375 118.659 115.700 -0.693 0.000 2.640 235 S HA 0.277 4.747 4.470 0.000 0.000 0.320 235 S C -0.998 173.213 174.600 -0.649 0.000 1.097 235 S CA -0.691 57.187 58.200 -0.537 0.000 1.092 235 S CB 0.718 63.720 63.200 -0.331 0.000 0.988 235 S HN 0.629 nan 8.310 nan 0.000 0.470 236 E N 3.540 123.521 120.200 -0.365 0.000 2.194 236 E HA 0.247 4.597 4.350 0.000 0.000 0.284 236 E C -0.412 176.132 176.600 -0.094 0.000 1.035 236 E CA -0.209 56.119 56.400 -0.120 0.000 0.836 236 E CB 0.631 30.387 29.700 0.092 0.000 1.070 236 E HN 0.545 nan 8.360 nan 0.000 0.401 237 K N 5.022 125.377 120.400 -0.075 0.000 2.258 237 K HA 0.302 4.622 4.320 0.000 0.000 0.284 237 K C -0.882 175.702 176.600 -0.027 0.000 1.051 237 K CA -0.415 55.839 56.287 -0.055 0.000 0.923 237 K CB 0.438 32.907 32.500 -0.051 0.000 1.046 237 K HN 0.540 nan 8.250 nan 0.000 0.474 238 L N 4.167 125.375 121.223 -0.025 0.000 2.333 238 L HA 0.333 4.673 4.340 0.000 0.000 0.280 238 L C -0.396 176.466 176.870 -0.012 0.000 1.004 238 L CA -1.088 53.744 54.840 -0.013 0.000 0.820 238 L CB 1.691 43.745 42.059 -0.009 0.000 1.247 238 L HN 0.684 nan 8.230 nan 0.000 0.416 239 D N 2.078 122.473 120.400 -0.008 0.000 2.348 239 D HA 0.132 4.772 4.640 0.000 0.000 0.249 239 D C 0.027 176.324 176.300 -0.005 0.000 1.110 239 D CA -0.467 53.529 54.000 -0.007 0.000 0.967 239 D CB 1.207 42.003 40.800 -0.007 0.000 1.139 239 D HN 0.265 nan 8.370 nan 0.000 0.466 240 K N 0.019 120.416 120.400 -0.005 0.000 2.466 240 K HA 0.149 4.469 4.320 0.000 0.000 0.278 240 K C 0.913 177.510 176.600 -0.005 0.000 1.048 240 K CA 0.949 57.234 56.287 -0.004 0.000 1.088 240 K CB -0.165 32.332 32.500 -0.005 0.000 0.884 240 K HN 0.634 nan 8.250 nan 0.000 0.478 241 G N 2.917 111.715 108.800 -0.005 0.000 2.213 241 G HA2 -0.240 3.720 3.960 0.000 0.000 0.236 241 G HA3 -0.240 3.720 3.960 0.000 0.000 0.236 241 G C -0.305 174.591 174.900 -0.006 0.000 0.991 241 G CA 0.022 45.116 45.100 -0.009 0.000 0.629 241 G HN 0.662 nan 8.290 nan 0.000 0.517 242 E N -0.009 120.190 120.200 -0.001 0.000 2.366 242 E HA 0.513 4.863 4.350 0.000 0.000 0.266 242 E C -0.307 176.297 176.600 0.007 0.000 1.051 242 E CA -0.335 56.065 56.400 0.000 0.000 0.884 242 E CB 2.169 31.869 29.700 -0.000 0.000 1.006 242 E HN 0.138 nan 8.360 nan 0.000 0.417 243 V N 3.220 123.139 119.914 0.008 0.000 2.540 243 V HA 0.281 4.401 4.120 0.000 0.000 0.302 243 V C -0.801 175.300 176.094 0.013 0.000 1.035 243 V CA -0.840 61.470 62.300 0.017 0.000 0.873 243 V CB 1.551 33.386 31.823 0.019 0.000 0.992 243 V HN 0.425 nan 8.190 nan 0.000 0.428 244 L N 6.393 127.627 121.223 0.018 0.000 2.341 244 L HA 0.714 5.054 4.340 0.000 0.000 0.278 244 L C -0.818 176.065 176.870 0.021 0.000 1.005 244 L CA 0.019 54.865 54.840 0.011 0.000 0.818 244 L CB 1.497 43.561 42.059 0.007 0.000 1.259 244 L HN 0.571 nan 8.230 nan 0.000 0.418 245 I N 5.374 125.949 120.570 0.009 0.000 2.382 245 I HA 0.693 4.863 4.170 0.000 0.000 0.285 245 I C -0.266 175.853 176.117 0.004 0.000 1.007 245 I CA -0.158 61.160 61.300 0.030 0.000 1.142 245 I CB 1.660 39.638 38.000 -0.036 0.000 1.289 245 I HN 0.736 nan 8.210 nan 0.000 0.453 246 A N 6.195 129.032 122.820 0.029 0.000 2.343 246 A HA 0.662 4.982 4.320 0.000 0.000 0.308 246 A C -0.556 176.995 177.584 -0.055 0.000 1.092 246 A CA -0.597 51.422 52.037 -0.031 0.000 0.751 246 A CB 0.963 19.923 19.000 -0.068 0.000 1.203 246 A HN 0.663 nan 8.150 nan 0.000 0.452 247 Q N 0.617 120.396 119.800 -0.035 0.000 2.312 247 Q HA 0.440 4.780 4.340 0.000 0.000 0.236 247 Q C -1.160 174.756 176.000 -0.140 0.000 0.965 247 Q CA -0.186 55.609 55.803 -0.012 0.000 0.894 247 Q CB 0.966 29.744 28.738 0.066 0.000 1.225 247 Q HN 0.657 nan 8.270 nan 0.000 0.478 248 F N 0.871 120.880 119.950 0.098 0.000 2.443 248 F HA 0.213 4.740 4.527 0.000 0.000 0.353 248 F C 0.962 176.807 175.800 0.076 0.000 1.101 248 F CA -0.005 58.044 58.000 0.081 0.000 1.226 248 F CB 0.952 39.988 39.000 0.059 0.000 1.140 248 F HN 0.459 nan 8.300 nan 0.000 0.557 249 T N -1.780 112.935 114.554 0.269 0.000 2.716 249 T HA 0.277 4.627 4.350 0.000 0.000 0.286 249 T C 0.813 175.580 174.700 0.113 0.000 1.052 249 T CA -0.748 61.453 62.100 0.168 0.000 1.024 249 T CB 1.383 70.348 68.868 0.162 0.000 1.349 249 T HN 0.631 nan 8.240 nan 0.000 0.525 250 E N -0.315 119.915 120.200 0.052 0.000 2.171 250 E HA -0.258 4.092 4.350 0.000 0.000 0.197 250 E C 1.230 177.676 176.600 -0.258 0.000 0.997 250 E CA 1.749 58.084 56.400 -0.109 0.000 0.810 250 E CB -0.179 29.415 29.700 -0.176 0.000 0.738 250 E HN 0.760 nan 8.360 nan 0.000 0.467 251 H N -1.722 117.345 119.070 -0.004 0.000 2.592 251 H HA 0.226 4.782 4.556 0.000 0.000 0.265 251 H C -0.375 174.956 175.328 0.004 0.000 0.955 251 H CA 0.760 56.760 56.048 -0.079 0.000 1.175 251 H CB 1.070 30.695 29.762 -0.228 0.000 1.433 251 H HN -0.111 nan 8.280 nan 0.000 0.537 252 T N -0.021 114.677 114.554 0.239 0.000 2.864 252 T HA 0.205 4.555 4.350 0.000 0.000 0.299 252 T C 0.424 175.348 174.700 0.373 0.000 1.011 252 T CA -0.480 61.841 62.100 0.369 0.000 0.975 252 T CB 1.272 70.377 68.868 0.395 0.000 0.962 252 T HN 0.284 nan 8.240 nan 0.000 0.448 253 S N 0.946 116.830 115.700 0.307 0.000 2.559 253 S HA 0.669 5.139 4.470 0.000 0.000 0.226 253 S C 0.483 175.195 174.600 0.188 0.000 1.000 253 S CA -0.315 58.008 58.200 0.206 0.000 0.948 253 S CB 0.478 63.713 63.200 0.057 0.000 0.870 253 S HN 0.867 nan 8.310 nan 0.000 0.497 254 A N 0.770 123.804 122.820 0.356 0.000 2.594 254 A HA 0.802 5.122 4.320 0.000 0.000 0.295 254 A C -1.487 176.300 177.584 0.337 0.000 1.071 254 A CA -0.748 51.509 52.037 0.367 0.000 0.685 254 A CB 1.063 20.175 19.000 0.187 0.000 1.285 254 A HN 0.378 nan 8.150 nan 0.000 0.405 255 I N 1.124 121.861 120.570 0.278 0.000 2.533 255 I HA 0.441 4.611 4.170 0.000 0.000 0.290 255 I C -0.325 175.820 176.117 0.047 0.000 1.056 255 I CA -0.474 60.884 61.300 0.096 0.000 1.057 255 I CB 2.358 40.343 38.000 -0.026 0.000 1.240 255 I HN 0.697 nan 8.210 nan 0.000 0.423 256 K N 5.843 126.223 120.400 -0.032 0.000 2.270 256 K HA 0.730 5.050 4.320 0.000 0.000 0.255 256 K C -1.655 174.888 176.600 -0.096 0.000 0.936 256 K CA -0.515 55.737 56.287 -0.059 0.000 0.809 256 K CB 2.037 34.475 32.500 -0.104 0.000 1.131 256 K HN 0.411 nan 8.250 nan 0.000 0.427 257 V N 4.810 124.686 119.914 -0.063 0.000 2.417 257 V HA 0.480 4.600 4.120 0.000 0.000 0.291 257 V C -0.264 175.794 176.094 -0.060 0.000 1.024 257 V CA -0.819 61.443 62.300 -0.064 0.000 0.861 257 V CB 1.373 33.172 31.823 -0.040 0.000 0.985 257 V HN 0.748 nan 8.190 nan 0.000 0.436 258 R N 2.934 123.391 120.500 -0.072 0.000 2.480 258 R HA 0.717 5.057 4.340 0.000 0.000 0.306 258 R C 0.203 176.477 176.300 -0.043 0.000 0.958 258 R CA 0.044 56.109 56.100 -0.059 0.000 0.861 258 R CB 1.978 32.229 30.300 -0.081 0.000 1.171 258 R HN 1.125 nan 8.270 nan 0.000 0.445 259 G N 2.161 110.945 108.800 -0.027 0.000 2.541 259 G HA2 -0.185 3.775 3.960 0.000 0.000 0.686 259 G HA3 -0.185 3.775 3.960 0.000 0.000 0.686 259 G C -1.266 173.630 174.900 -0.006 0.000 1.286 259 G CA -0.950 44.140 45.100 -0.017 0.000 0.894 259 G HN 0.481 nan 8.290 nan 0.000 0.575 260 K N 0.279 120.681 120.400 0.002 0.000 2.349 260 K HA 0.625 4.945 4.320 0.000 0.000 0.288 260 K C 0.217 176.834 176.600 0.028 0.000 1.058 260 K CA 0.389 56.685 56.287 0.015 0.000 0.953 260 K CB 0.353 32.864 32.500 0.018 0.000 0.997 260 K HN 1.565 nan 8.250 nan 0.000 0.477 261 A N 4.249 127.093 122.820 0.041 0.000 2.594 261 A HA 0.311 4.632 4.320 0.000 0.000 0.295 261 A C -2.194 175.455 177.584 0.107 0.000 1.071 261 A CA -0.719 51.356 52.037 0.065 0.000 0.685 261 A CB 0.803 19.822 19.000 0.031 0.000 1.285 261 A HN 0.721 nan 8.150 nan 0.000 0.405 262 Y N 1.423 121.721 120.300 -0.004 0.000 2.328 262 Y HA 0.726 5.276 4.550 0.000 0.000 0.337 262 Y C -0.551 175.349 175.900 -0.000 0.000 1.008 262 Y CA -0.345 57.755 58.100 -0.000 0.000 1.129 262 Y CB 0.923 39.385 38.460 0.002 0.000 1.185 262 Y HN 0.551 nan 8.280 nan 0.000 0.476 263 I N 5.710 126.149 120.570 -0.218 0.000 2.545 263 I HA 0.363 4.533 4.170 0.000 0.000 0.292 263 I C -1.146 174.868 176.117 -0.172 0.000 1.040 263 I CA -0.801 60.431 61.300 -0.112 0.000 1.068 263 I CB 2.210 40.157 38.000 -0.088 0.000 1.251 263 I HN 0.502 nan 8.210 nan 0.000 0.424 264 Q N 4.145 123.905 119.800 -0.066 0.000 2.340 264 Q HA 0.596 4.936 4.340 0.000 0.000 0.268 264 Q C -0.590 175.345 176.000 -0.108 0.000 1.031 264 Q CA -0.762 54.999 55.803 -0.070 0.000 0.804 264 Q CB 2.856 31.603 28.738 0.016 0.000 1.286 264 Q HN 0.782 nan 8.270 nan 0.000 0.448 265 T N -2.210 112.258 114.554 -0.143 0.000 2.773 265 T HA 0.379 4.729 4.350 0.000 0.000 0.278 265 T C 0.710 175.254 174.700 -0.261 0.000 1.011 265 T CA -0.846 61.111 62.100 -0.237 0.000 1.014 265 T CB 1.101 69.840 68.868 -0.214 0.000 1.293 265 T HN 0.757 nan 8.240 nan 0.000 0.554 266 R N -0.305 119.967 120.500 -0.380 0.000 2.237 266 R HA -0.028 4.312 4.340 0.000 0.000 0.219 266 R C 1.119 177.326 176.300 -0.155 0.000 1.080 266 R CA 1.332 57.254 56.100 -0.297 0.000 0.995 266 R CB -0.652 29.455 30.300 -0.321 0.000 0.875 266 R HN 0.652 nan 8.270 nan 0.000 0.462 267 H N -0.346 118.688 119.070 -0.060 0.000 2.553 267 H HA 0.368 4.924 4.556 0.000 0.000 0.265 267 H C 1.012 176.313 175.328 -0.045 0.000 0.964 267 H CA 0.629 56.651 56.048 -0.043 0.000 1.156 267 H CB 0.809 30.549 29.762 -0.035 0.000 1.411 267 H HN 0.522 nan 8.280 nan 0.000 0.558 268 G N -0.328 108.489 108.800 0.028 0.000 2.298 268 G HA2 -0.066 3.894 3.960 0.000 0.000 0.309 268 G HA3 -0.066 3.894 3.960 0.000 0.000 0.309 268 G C -1.381 173.486 174.900 -0.056 0.000 1.279 268 G CA -0.394 44.702 45.100 -0.006 0.000 1.042 268 G HN 0.093 nan 8.290 nan 0.000 0.480 269 V N 0.520 120.381 119.914 -0.089 0.000 2.617 269 V HA 0.810 4.930 4.120 0.000 0.000 0.298 269 V C 0.351 176.326 176.094 -0.199 0.000 1.048 269 V CA -0.133 62.041 62.300 -0.210 0.000 0.964 269 V CB 1.416 33.074 31.823 -0.275 0.000 1.004 269 V HN 0.942 nan 8.190 nan 0.000 0.466 270 I N 2.270 122.684 120.570 -0.261 0.000 2.913 270 I HA 0.517 4.687 4.170 0.000 0.000 0.302 270 I C -0.975 175.010 176.117 -0.221 0.000 1.246 270 I CA -0.216 60.978 61.300 -0.177 0.000 1.010 270 I CB 2.565 40.511 38.000 -0.091 0.000 1.259 270 I HN 0.658 nan 8.210 nan 0.000 0.434 271 E N 3.776 123.896 120.200 -0.134 0.000 2.199 271 E HA 0.414 4.764 4.350 0.000 0.000 0.265 271 E C -1.088 175.490 176.600 -0.037 0.000 0.882 271 E CA -0.700 55.648 56.400 -0.087 0.000 0.759 271 E CB 1.830 31.507 29.700 -0.038 0.000 1.148 271 E HN 0.613 nan 8.360 nan 0.000 0.412 272 S N 2.591 118.277 115.700 -0.022 0.000 2.601 272 S HA 0.388 4.858 4.470 0.000 0.000 0.271 272 S C -0.102 174.499 174.600 0.001 0.000 1.305 272 S CA -0.795 57.399 58.200 -0.011 0.000 1.022 272 S CB 1.285 64.477 63.200 -0.013 0.000 0.940 272 S HN 0.431 nan 8.310 nan 0.000 0.525 273 E N 0.144 120.344 120.200 0.000 0.000 2.248 273 E HA 0.566 4.916 4.350 0.000 0.000 0.267 273 E C 0.308 176.908 176.600 0.001 0.000 0.877 273 E CA -0.958 55.445 56.400 0.004 0.000 0.759 273 E CB 1.809 31.512 29.700 0.005 0.000 1.182 273 E HN 0.785 nan 8.360 nan 0.000 0.418 274 G N 0.000 108.801 108.800 0.001 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 45.099 45.100 -0.002 0.000 0.502 274 G HN 0.000 nan 8.290 nan 0.000 0.925