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 1b72_1_B DATA FIRST_RESID 235 DATA SEQUENCE RKRRNFNKQA TEILNEYFYS HLSNPYPSEE AKEELAKKCG ITVSQVSNWF DATA SEQUENCE GNKRIRYKKN IGKFQEEANI YAA 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 235 R HA 0.000 nan 4.340 nan 0.000 0.000 235 R C 0.000 176.299 176.300 -0.002 0.000 0.000 235 R CA 0.000 56.100 56.100 0.000 0.000 0.000 235 R CB 0.000 30.302 30.300 0.003 0.000 0.000 236 K N 0.963 121.363 120.400 0.000 0.000 2.110 236 K HA 0.806 5.127 4.320 0.002 0.000 0.263 236 K C -0.111 176.486 176.600 -0.005 0.000 0.975 236 K CA -0.116 56.170 56.287 -0.002 0.000 0.895 236 K CB 1.370 33.872 32.500 0.003 0.000 1.060 236 K HN 0.825 nan 8.250 nan 0.000 0.448 237 R N 0.723 121.215 120.500 -0.014 0.000 2.388 237 R HA 0.577 4.919 4.340 0.002 0.000 0.314 237 R C -0.513 175.767 176.300 -0.033 0.000 0.959 237 R CA -0.460 55.622 56.100 -0.030 0.000 0.851 237 R CB 1.191 31.463 30.300 -0.046 0.000 1.168 237 R HN 0.816 nan 8.270 nan 0.000 0.472 238 R N 3.315 123.799 120.500 -0.026 0.000 2.294 238 R HA 0.280 4.621 4.340 0.002 0.000 0.319 238 R C -0.221 176.041 176.300 -0.064 0.000 0.984 238 R CA -0.639 55.454 56.100 -0.011 0.000 0.861 238 R CB 0.221 30.544 30.300 0.038 0.000 1.104 238 R HN 0.683 nan 8.270 nan 0.000 0.451 239 N N 0.673 119.331 118.700 -0.070 0.000 2.255 239 N HA 0.296 5.037 4.740 0.002 0.000 0.253 239 N C -0.472 175.052 175.510 0.025 0.000 1.313 239 N CA 0.245 53.208 53.050 -0.144 0.000 0.912 239 N CB 0.089 38.542 38.487 -0.056 0.000 1.145 239 N HN 0.471 nan 8.380 nan 0.000 0.511 240 F N 0.045 120.018 119.950 0.038 0.000 2.450 240 F HA 0.331 4.859 4.527 0.001 0.000 0.328 240 F C 1.109 176.916 175.800 0.012 0.000 1.068 240 F CA -1.101 56.909 58.000 0.016 0.000 1.007 240 F CB 0.098 39.100 39.000 0.003 0.000 1.251 240 F HN 0.152 nan 8.300 nan 0.000 0.492 241 N N 0.756 119.577 118.700 0.201 0.000 2.344 241 N HA 0.021 4.763 4.740 0.002 0.000 0.236 241 N C 1.160 176.730 175.510 0.101 0.000 1.279 241 N CA 0.586 53.698 53.050 0.103 0.000 0.882 241 N CB 0.411 38.924 38.487 0.043 0.000 1.110 241 N HN 0.703 nan 8.380 nan 0.000 0.436 242 K N 1.237 121.684 120.400 0.079 0.000 2.097 242 K HA -0.191 4.130 4.320 0.002 0.000 0.205 242 K C 1.903 178.544 176.600 0.069 0.000 1.050 242 K CA 1.605 57.941 56.287 0.082 0.000 0.938 242 K CB -0.627 31.915 32.500 0.071 0.000 0.718 242 K HN 0.558 nan 8.250 nan 0.000 0.442 243 Q N -0.070 119.756 119.800 0.044 0.000 2.079 243 Q HA 0.102 4.444 4.340 0.002 0.000 0.200 243 Q C 2.271 178.263 176.000 -0.013 0.000 0.974 243 Q CA 1.963 57.781 55.803 0.025 0.000 0.840 243 Q CB -0.474 28.271 28.738 0.011 0.000 0.898 243 Q HN 0.569 nan 8.270 nan 0.000 0.430 244 A N -0.396 122.399 122.820 -0.041 0.000 1.877 244 A HA -0.192 4.129 4.320 0.002 0.000 0.216 244 A C 2.292 179.771 177.584 -0.175 0.000 1.186 244 A CA 2.388 54.344 52.037 -0.135 0.000 0.620 244 A CB -1.363 17.529 19.000 -0.181 0.000 0.822 244 A HN 0.629 nan 8.150 nan 0.000 0.443 245 T N -2.064 112.457 114.554 -0.056 0.000 2.915 245 T HA -0.126 4.225 4.350 0.002 0.000 0.269 245 T C 1.640 176.302 174.700 -0.063 0.000 1.071 245 T CA 1.643 63.708 62.100 -0.058 0.000 1.132 245 T CB -0.220 68.741 68.868 0.155 0.000 0.878 245 T HN 0.491 nan 8.240 nan 0.000 0.479 246 E N 1.754 121.965 120.200 0.018 0.000 2.051 246 E HA -0.053 4.298 4.350 0.002 0.000 0.192 246 E C 1.971 178.597 176.600 0.043 0.000 0.991 246 E CA 1.257 57.724 56.400 0.112 0.000 0.799 246 E CB -0.720 29.069 29.700 0.149 0.000 0.748 246 E HN 0.676 nan 8.360 nan 0.000 0.449 247 I N 0.168 120.719 120.570 -0.031 0.000 2.252 247 I HA -0.239 3.932 4.170 0.002 0.000 0.245 247 I C 2.328 178.373 176.117 -0.119 0.000 1.102 247 I CA 0.842 62.120 61.300 -0.037 0.000 1.385 247 I CB -0.259 37.700 38.000 -0.068 0.000 1.064 247 I HN 0.154 nan 8.210 nan 0.000 0.414 248 L N 0.349 121.339 121.223 -0.388 0.000 2.027 248 L HA -0.203 4.138 4.340 0.002 0.000 0.206 248 L C 2.372 178.969 176.870 -0.454 0.000 1.074 248 L CA 1.243 55.620 54.840 -0.772 0.000 0.745 248 L CB -0.798 40.069 42.059 -1.987 0.000 0.898 248 L HN 0.300 nan 8.230 nan 0.000 0.433 249 N N 0.118 118.648 118.700 -0.283 0.000 2.084 249 N HA -0.242 4.499 4.740 0.002 0.000 0.190 249 N C 1.778 177.275 175.510 -0.021 0.000 1.030 249 N CA 1.518 54.523 53.050 -0.075 0.000 0.849 249 N CB -0.222 37.936 38.487 -0.549 0.000 1.012 249 N HN 0.420 nan 8.380 nan 0.000 0.423 250 E N -0.174 119.980 120.200 -0.077 0.000 2.097 250 E HA -0.256 4.096 4.350 0.002 0.000 0.196 250 E C 1.891 178.681 176.600 0.317 0.000 1.000 250 E CA 1.101 57.662 56.400 0.269 0.000 0.804 250 E CB -0.224 29.672 29.700 0.327 0.000 0.740 250 E HN 0.420 nan 8.360 nan 0.000 0.454 251 Y N -0.134 120.278 120.300 0.185 0.000 2.200 251 Y HA -0.174 4.378 4.550 0.002 0.000 0.290 251 Y C 1.901 178.014 175.900 0.356 0.000 1.137 251 Y CA 1.750 60.011 58.100 0.269 0.000 1.163 251 Y CB -0.521 38.050 38.460 0.186 0.000 0.988 251 Y HN 0.192 nan 8.280 nan 0.000 0.518 252 F N -0.258 119.921 119.950 0.382 0.000 2.069 252 F HA -0.289 4.239 4.527 0.003 0.000 0.298 252 F C 1.720 177.476 175.800 -0.073 0.000 1.113 252 F CA 1.953 60.042 58.000 0.148 0.000 1.214 252 F CB -1.013 37.866 39.000 -0.202 0.000 0.978 252 F HN 0.066 nan 8.300 nan 0.000 0.474 253 Y N -0.453 119.911 120.300 0.106 0.000 2.509 253 Y HA -0.037 4.514 4.550 0.002 0.000 0.293 253 Y C 2.495 178.365 175.900 -0.051 0.000 1.133 253 Y CA 1.115 59.186 58.100 -0.048 0.000 1.283 253 Y CB -0.777 37.767 38.460 0.141 0.000 1.001 253 Y HN -0.012 nan 8.280 nan 0.000 0.555 254 S N -1.435 114.336 115.700 0.119 0.000 2.603 254 S HA -0.032 4.440 4.470 0.002 0.000 0.220 254 S C 0.103 174.481 174.600 -0.371 0.000 0.967 254 S CA 0.455 58.610 58.200 -0.075 0.000 0.920 254 S CB -0.236 62.913 63.200 -0.084 0.000 0.773 254 S HN 0.532 nan 8.310 nan 0.000 0.529 255 H N -0.558 118.373 119.070 -0.231 0.000 2.665 255 H HA 0.337 4.894 4.556 0.002 0.000 0.248 255 H C 0.839 176.000 175.328 -0.278 0.000 1.175 255 H CA -0.465 55.445 56.048 -0.230 0.000 0.952 255 H CB -0.000 29.617 29.762 -0.242 0.000 1.883 255 H HN 0.055 nan 8.280 nan 0.000 0.623 256 L N 1.206 122.266 121.223 -0.273 0.000 2.189 256 L HA -0.199 4.142 4.340 0.002 0.000 0.214 256 L C 2.088 178.835 176.870 -0.205 0.000 1.097 256 L CA 2.057 56.642 54.840 -0.425 0.000 0.764 256 L CB -0.422 41.454 42.059 -0.305 0.000 0.900 256 L HN 0.408 nan 8.230 nan 0.000 0.436 257 S N -1.586 114.060 115.700 -0.090 0.000 2.481 257 S HA -0.070 4.401 4.470 0.002 0.000 0.231 257 S C 1.075 175.698 174.600 0.039 0.000 0.996 257 S CA 0.827 59.018 58.200 -0.016 0.000 0.942 257 S CB -0.415 62.779 63.200 -0.012 0.000 0.768 257 S HN 0.628 nan 8.310 nan 0.000 0.520 258 N N 0.611 119.349 118.700 0.063 0.000 2.725 258 N HA 0.262 5.004 4.740 0.002 0.000 0.225 258 N C -3.315 172.344 175.510 0.249 0.000 1.465 258 N CA -1.030 52.141 53.050 0.201 0.000 0.830 258 N CB 0.814 39.392 38.487 0.152 0.000 1.460 258 N HN -0.056 nan 8.380 nan 0.000 0.538 259 P HA 0.080 nan 4.420 nan 0.000 0.246 259 P C -1.046 176.186 177.300 -0.114 0.000 1.675 259 P CA 0.456 63.565 63.100 0.016 0.000 0.908 259 P CB -0.950 30.627 31.700 -0.205 0.000 1.890 260 Y N 1.667 122.003 120.300 0.060 0.000 2.863 260 Y HA 0.273 4.825 4.550 0.003 0.000 0.348 260 Y C -1.627 174.199 175.900 -0.123 0.000 1.028 260 Y CA -2.941 55.140 58.100 -0.031 0.000 1.213 260 Y CB 0.513 38.974 38.460 0.000 0.000 1.120 260 Y HN 0.120 nan 8.280 nan 0.000 0.598 261 P HA 0.036 nan 4.420 nan 0.000 0.266 261 P C 0.198 177.396 177.300 -0.171 0.000 1.195 261 P CA 0.150 63.077 63.100 -0.289 0.000 0.768 261 P CB 1.276 32.497 31.700 -0.798 0.000 0.838 262 S N 0.578 116.223 115.700 -0.091 0.000 2.617 262 S HA 0.263 4.734 4.470 0.002 0.000 0.259 262 S C 1.725 176.270 174.600 -0.091 0.000 1.301 262 S CA 0.206 58.371 58.200 -0.058 0.000 0.984 262 S CB -0.109 63.076 63.200 -0.025 0.000 0.954 262 S HN 0.568 nan 8.310 nan 0.000 0.572 263 E N 0.352 120.515 120.200 -0.062 0.000 2.085 263 E HA -0.096 4.255 4.350 0.002 0.000 0.194 263 E C 2.299 178.856 176.600 -0.071 0.000 0.994 263 E CA 2.278 58.640 56.400 -0.063 0.000 0.801 263 E CB -2.057 27.619 29.700 -0.039 0.000 0.743 263 E HN 0.981 nan 8.360 nan 0.000 0.453 264 E N 0.234 120.400 120.200 -0.056 0.000 2.047 264 E HA 0.204 4.555 4.350 0.002 0.000 0.191 264 E C 2.577 179.133 176.600 -0.073 0.000 0.987 264 E CA 1.924 58.294 56.400 -0.050 0.000 0.799 264 E CB -1.003 28.681 29.700 -0.027 0.000 0.752 264 E HN 0.950 nan 8.360 nan 0.000 0.449 265 A N 1.077 123.843 122.820 -0.090 0.000 1.908 265 A HA -0.225 4.096 4.320 0.002 0.000 0.218 265 A C 2.329 179.771 177.584 -0.238 0.000 1.181 265 A CA 2.087 54.042 52.037 -0.137 0.000 0.627 265 A CB -0.348 18.565 19.000 -0.146 0.000 0.818 265 A HN 0.455 nan 8.150 nan 0.000 0.445 266 K N -0.330 119.918 120.400 -0.253 0.000 2.032 266 K HA -0.198 4.124 4.320 0.002 0.000 0.209 266 K C 1.983 178.484 176.600 -0.165 0.000 1.048 266 K CA 1.807 57.944 56.287 -0.249 0.000 0.927 266 K CB -0.262 32.120 32.500 -0.196 0.000 0.712 266 K HN 0.645 nan 8.250 nan 0.000 0.441 267 E N 0.556 120.685 120.200 -0.118 0.000 2.110 267 E HA -0.227 4.124 4.350 0.002 0.000 0.193 267 E C 2.088 178.634 176.600 -0.089 0.000 0.988 267 E CA 0.944 57.291 56.400 -0.088 0.000 0.804 267 E CB 0.017 29.678 29.700 -0.064 0.000 0.745 267 E HN 0.357 nan 8.360 nan 0.000 0.458 268 E N 0.990 121.134 120.200 -0.092 0.000 2.077 268 E HA -0.180 4.171 4.350 0.002 0.000 0.193 268 E C 2.138 178.682 176.600 -0.094 0.000 0.989 268 E CA 0.645 57.001 56.400 -0.074 0.000 0.800 268 E CB 0.033 29.703 29.700 -0.050 0.000 0.746 268 E HN 0.209 nan 8.360 nan 0.000 0.452 269 L N 0.368 121.504 121.223 -0.145 0.000 2.083 269 L HA -0.149 4.192 4.340 0.002 0.000 0.209 269 L C 2.647 179.424 176.870 -0.155 0.000 1.083 269 L CA 0.983 55.724 54.840 -0.164 0.000 0.752 269 L CB -0.429 41.486 42.059 -0.240 0.000 0.899 269 L HN 0.210 nan 8.230 nan 0.000 0.433 270 A N 0.251 122.985 122.820 -0.144 0.000 1.877 270 A HA -0.259 4.062 4.320 0.002 0.000 0.216 270 A C 2.400 179.911 177.584 -0.122 0.000 1.186 270 A CA 1.996 53.949 52.037 -0.141 0.000 0.620 270 A CB -0.450 18.483 19.000 -0.112 0.000 0.822 270 A HN 0.339 nan 8.150 nan 0.000 0.443 271 K N -0.083 120.261 120.400 -0.093 0.000 2.097 271 K HA -0.152 4.169 4.320 0.002 0.000 0.206 271 K C 1.898 178.454 176.600 -0.073 0.000 1.049 271 K CA 1.691 57.935 56.287 -0.073 0.000 0.933 271 K CB -0.142 32.326 32.500 -0.055 0.000 0.717 271 K HN 0.461 nan 8.250 nan 0.000 0.442 272 K N -0.367 119.987 120.400 -0.078 0.000 2.167 272 K HA -0.036 4.285 4.320 0.002 0.000 0.203 272 K C 2.041 178.587 176.600 -0.091 0.000 1.052 272 K CA 1.162 57.408 56.287 -0.068 0.000 0.956 272 K CB 0.090 32.559 32.500 -0.052 0.000 0.735 272 K HN 0.209 nan 8.250 nan 0.000 0.451 273 C N -0.091 119.127 119.300 -0.136 0.000 2.533 273 C HA 0.172 4.633 4.460 0.002 0.000 0.272 273 C C 1.359 176.240 174.990 -0.182 0.000 1.371 273 C CA 0.321 59.229 59.018 -0.183 0.000 1.758 273 C CB -0.592 26.979 27.740 -0.283 0.000 1.972 273 C HN 0.765 nan 8.230 nan 0.000 0.522 274 G N 1.633 110.341 108.800 -0.154 0.000 2.204 274 G HA2 -0.194 3.767 3.960 0.002 0.000 0.244 274 G HA3 -0.194 3.767 3.960 0.002 0.000 0.244 274 G C -0.207 174.589 174.900 -0.174 0.000 1.062 274 G CA 0.522 45.544 45.100 -0.131 0.000 0.798 274 G HN 0.764 nan 8.290 nan 0.000 0.496 275 I N -3.714 116.727 120.570 -0.215 0.000 3.343 275 I HA 0.902 5.073 4.170 0.002 0.000 0.315 275 I C 0.473 176.495 176.117 -0.159 0.000 1.153 275 I CA -0.758 60.395 61.300 -0.244 0.000 0.952 275 I CB 1.654 39.351 38.000 -0.504 0.000 1.287 275 I HN 0.246 nan 8.210 nan 0.000 0.472 276 T N -0.664 113.823 114.554 -0.112 0.000 2.847 276 T HA 0.352 4.703 4.350 0.002 0.000 0.279 276 T C 1.018 175.684 174.700 -0.057 0.000 0.984 276 T CA -0.582 61.481 62.100 -0.062 0.000 0.988 276 T CB 1.701 70.556 68.868 -0.022 0.000 1.040 276 T HN 0.440 nan 8.240 nan 0.000 0.528 277 V N 1.385 121.274 119.914 -0.040 0.000 2.407 277 V HA -0.151 3.971 4.120 0.002 0.000 0.248 277 V C 2.991 179.086 176.094 0.001 0.000 1.055 277 V CA 2.181 64.460 62.300 -0.035 0.000 1.049 277 V CB -1.142 30.660 31.823 -0.037 0.000 0.662 277 V HN 1.017 nan 8.190 nan 0.000 0.455 278 S N -0.467 115.243 115.700 0.017 0.000 2.356 278 S HA -0.278 4.193 4.470 0.002 0.000 0.223 278 S C 1.985 176.639 174.600 0.090 0.000 1.032 278 S CA 1.633 59.861 58.200 0.047 0.000 1.005 278 S CB -0.321 62.905 63.200 0.043 0.000 0.867 278 S HN 0.676 nan 8.310 nan 0.000 0.449 279 Q N 0.182 120.039 119.800 0.095 0.000 2.170 279 Q HA -0.046 4.295 4.340 0.002 0.000 0.203 279 Q C 2.219 178.347 176.000 0.214 0.000 0.976 279 Q CA 1.048 56.965 55.803 0.189 0.000 0.858 279 Q CB -0.263 28.570 28.738 0.159 0.000 0.907 279 Q HN 0.351 nan 8.270 nan 0.000 0.433 280 V N 0.147 120.126 119.914 0.109 0.000 2.307 280 V HA -0.227 3.894 4.120 0.002 0.000 0.245 280 V C 2.137 178.423 176.094 0.320 0.000 1.045 280 V CA 1.834 64.236 62.300 0.170 0.000 1.024 280 V CB -0.349 31.491 31.823 0.028 0.000 0.651 280 V HN 0.284 nan 8.190 nan 0.000 0.449 281 S N 0.657 116.464 115.700 0.178 0.000 2.382 281 S HA -0.184 4.288 4.470 0.002 0.000 0.228 281 S C 1.832 176.553 174.600 0.201 0.000 1.027 281 S CA 1.490 59.788 58.200 0.164 0.000 0.991 281 S CB -0.427 62.820 63.200 0.078 0.000 0.823 281 S HN 0.625 nan 8.310 nan 0.000 0.469 282 N N 0.071 118.884 118.700 0.188 0.000 2.188 282 N HA -0.086 4.656 4.740 0.002 0.000 0.184 282 N C 1.254 176.851 175.510 0.145 0.000 1.018 282 N CA 0.826 53.962 53.050 0.143 0.000 0.858 282 N CB -0.416 38.150 38.487 0.131 0.000 0.989 282 N HN 0.565 nan 8.380 nan 0.000 0.426 283 W N 0.979 122.315 121.300 0.060 0.000 2.355 283 W HA -0.054 4.607 4.660 0.001 0.000 0.309 283 W C 1.714 178.102 176.519 -0.218 0.000 1.206 283 W CA 1.098 58.412 57.345 -0.052 0.000 1.284 283 W CB -0.486 28.968 29.460 -0.010 0.000 1.145 283 W HN -0.100 nan 8.180 nan 0.000 0.502 284 F N 0.312 120.374 119.950 0.188 0.000 2.186 284 F HA -0.009 4.519 4.527 0.002 0.000 0.299 284 F C 2.592 178.276 175.800 -0.193 0.000 1.090 284 F CA 1.846 59.839 58.000 -0.012 0.000 1.307 284 F CB -1.177 37.862 39.000 0.064 0.000 1.019 284 F HN -0.043 nan 8.300 nan 0.000 0.489 285 G N -0.152 108.677 108.800 0.048 0.000 2.421 285 G HA2 -0.254 3.708 3.960 0.002 0.000 0.216 285 G HA3 -0.254 3.708 3.960 0.002 0.000 0.216 285 G C 1.663 176.479 174.900 -0.139 0.000 1.171 285 G CA 0.935 46.022 45.100 -0.022 0.000 0.775 285 G HN 0.233 nan 8.290 nan 0.000 0.543 286 N N 0.530 119.100 118.700 -0.218 0.000 2.188 286 N HA -0.065 4.676 4.740 0.002 0.000 0.184 286 N C 2.088 177.307 175.510 -0.485 0.000 1.018 286 N CA 1.158 54.028 53.050 -0.300 0.000 0.858 286 N CB -0.208 38.093 38.487 -0.309 0.000 0.989 286 N HN 0.197 nan 8.380 nan 0.000 0.426 287 K N 1.775 121.697 120.400 -0.797 0.000 2.002 287 K HA 0.001 4.322 4.320 0.002 0.000 0.209 287 K C 2.023 178.151 176.600 -0.785 0.000 1.048 287 K CA 1.200 56.792 56.287 -1.158 0.000 0.930 287 K CB -0.099 31.218 32.500 -1.972 0.000 0.714 287 K HN 0.082 nan 8.250 nan 0.000 0.438 288 R N 0.040 120.263 120.500 -0.462 0.000 2.097 288 R HA -0.127 4.214 4.340 0.002 0.000 0.236 288 R C 2.228 178.489 176.300 -0.065 0.000 1.135 288 R CA 1.767 57.799 56.100 -0.112 0.000 0.934 288 R CB -0.675 29.595 30.300 -0.051 0.000 0.846 288 R HN 0.202 nan 8.270 nan 0.000 0.431 289 I N 0.906 121.415 120.570 -0.102 0.000 2.163 289 I HA -0.267 3.904 4.170 0.002 0.000 0.243 289 I C 2.304 178.372 176.117 -0.081 0.000 1.085 289 I CA 1.600 62.863 61.300 -0.061 0.000 1.347 289 I CB -1.005 36.960 38.000 -0.059 0.000 1.044 289 I HN 0.190 nan 8.210 nan 0.000 0.408 290 R N -0.825 119.579 120.500 -0.159 0.000 2.115 290 R HA -0.190 4.151 4.340 0.002 0.000 0.230 290 R C 2.333 178.523 176.300 -0.183 0.000 1.111 290 R CA 1.062 57.084 56.100 -0.129 0.000 0.976 290 R CB -0.455 29.764 30.300 -0.135 0.000 0.870 290 R HN 0.312 nan 8.270 nan 0.000 0.445 291 Y N 2.549 122.558 120.300 -0.484 0.000 2.089 291 Y HA -0.278 4.274 4.550 0.002 0.000 0.282 291 Y C 2.126 177.968 175.900 -0.097 0.000 1.139 291 Y CA 1.984 59.796 58.100 -0.480 0.000 1.123 291 Y CB -0.158 38.087 38.460 -0.358 0.000 0.980 291 Y HN -0.076 nan 8.280 nan 0.000 0.493 292 K N -0.347 120.042 120.400 -0.019 0.000 2.360 292 K HA -0.144 4.178 4.320 0.002 0.000 0.201 292 K C 1.751 178.314 176.600 -0.062 0.000 1.046 292 K CA 1.412 57.674 56.287 -0.042 0.000 0.945 292 K CB -0.149 32.395 32.500 0.073 0.000 0.750 292 K HN 0.113 nan 8.250 nan 0.000 0.464 293 K N 0.754 121.128 120.400 -0.044 0.000 2.296 293 K HA 0.027 4.348 4.320 0.002 0.000 0.200 293 K C 0.356 176.953 176.600 -0.004 0.000 1.048 293 K CA 0.480 56.760 56.287 -0.013 0.000 0.966 293 K CB 0.041 32.543 32.500 0.003 0.000 0.754 293 K HN 0.228 nan 8.250 nan 0.000 0.466 294 N N 0.256 118.953 118.700 -0.005 0.000 2.805 294 N HA 0.105 4.846 4.740 0.002 0.000 0.216 294 N C 0.687 176.206 175.510 0.015 0.000 1.447 294 N CA 0.038 53.103 53.050 0.026 0.000 0.785 294 N CB 0.177 38.713 38.487 0.083 0.000 1.458 294 N HN -0.103 nan 8.380 nan 0.000 0.547 295 I N 0.054 120.523 120.570 -0.169 0.000 2.113 295 I HA -0.275 3.896 4.170 0.002 0.000 0.242 295 I C 2.462 178.553 176.117 -0.043 0.000 1.064 295 I CA 2.034 63.135 61.300 -0.332 0.000 1.320 295 I CB -0.303 37.539 38.000 -0.263 0.000 1.028 295 I HN 0.406 nan 8.210 nan 0.000 0.406 296 G N 0.739 109.536 108.800 -0.006 0.000 2.503 296 G HA2 -0.352 3.609 3.960 0.002 0.000 0.221 296 G HA3 -0.352 3.609 3.960 0.002 0.000 0.221 296 G C 1.676 176.592 174.900 0.027 0.000 1.131 296 G CA 1.170 46.285 45.100 0.024 0.000 0.756 296 G HN 0.393 nan 8.290 nan 0.000 0.572 297 K N -0.495 119.902 120.400 -0.004 0.000 2.280 297 K HA -0.015 4.306 4.320 0.002 0.000 0.202 297 K C 1.035 177.443 176.600 -0.319 0.000 1.047 297 K CA 0.803 56.977 56.287 -0.188 0.000 0.942 297 K CB -0.169 32.140 32.500 -0.319 0.000 0.739 297 K HN 0.412 nan 8.250 nan 0.000 0.457 298 F N -0.567 119.444 119.950 0.102 0.000 2.661 298 F HA 0.186 4.715 4.527 0.002 0.000 0.306 298 F C 2.426 178.369 175.800 0.238 0.000 1.094 298 F CA 0.236 58.377 58.000 0.235 0.000 1.254 298 F CB -0.045 39.250 39.000 0.491 0.000 1.040 298 F HN 0.028 nan 8.300 nan 0.000 0.562 299 Q N 1.049 121.014 119.800 0.275 0.000 2.050 299 Q HA -0.244 4.098 4.340 0.002 0.000 0.202 299 Q C 2.052 178.118 176.000 0.108 0.000 0.980 299 Q CA 2.119 58.041 55.803 0.197 0.000 0.840 299 Q CB -0.973 27.840 28.738 0.125 0.000 0.898 299 Q HN 0.611 nan 8.270 nan 0.000 0.424 300 E N -0.184 120.057 120.200 0.068 0.000 2.085 300 E HA -0.275 4.077 4.350 0.002 0.000 0.194 300 E C 2.080 178.693 176.600 0.021 0.000 0.994 300 E CA 1.551 57.968 56.400 0.029 0.000 0.801 300 E CB -0.109 29.598 29.700 0.011 0.000 0.743 300 E HN 0.790 nan 8.360 nan 0.000 0.453 301 E N -0.258 119.976 120.200 0.056 0.000 2.072 301 E HA -0.164 4.187 4.350 0.002 0.000 0.191 301 E C 1.962 178.430 176.600 -0.220 0.000 0.985 301 E CA 0.942 57.368 56.400 0.044 0.000 0.801 301 E CB -0.172 29.647 29.700 0.199 0.000 0.750 301 E HN 0.347 nan 8.360 nan 0.000 0.452 302 A N 0.638 123.269 122.820 -0.316 0.000 1.933 302 A HA -0.269 4.053 4.320 0.002 0.000 0.218 302 A C 2.127 179.630 177.584 -0.136 0.000 1.175 302 A CA 2.091 53.854 52.037 -0.457 0.000 0.628 302 A CB -1.620 17.430 19.000 0.083 0.000 0.814 302 A HN 0.528 nan 8.150 nan 0.000 0.444 303 N N 0.322 118.992 118.700 -0.050 0.000 2.188 303 N HA -0.065 4.676 4.740 0.002 0.000 0.184 303 N C 1.852 177.325 175.510 -0.062 0.000 1.018 303 N CA 1.547 54.582 53.050 -0.025 0.000 0.858 303 N CB -0.651 37.831 38.487 -0.008 0.000 0.989 303 N HN 0.561 nan 8.380 nan 0.000 0.426 304 I N -1.153 119.353 120.570 -0.108 0.000 2.202 304 I HA -0.133 4.039 4.170 0.002 0.000 0.242 304 I C 1.148 177.078 176.117 -0.311 0.000 1.091 304 I CA 1.197 62.358 61.300 -0.232 0.000 1.368 304 I CB -0.211 37.585 38.000 -0.340 0.000 1.058 304 I HN 0.369 nan 8.210 nan 0.000 0.410 305 Y N 0.666 120.919 120.300 -0.078 0.000 2.470 305 Y HA 0.324 4.875 4.550 0.002 0.000 0.284 305 Y C 2.147 178.069 175.900 0.036 0.000 1.188 305 Y CA 0.113 58.222 58.100 0.015 0.000 1.269 305 Y CB -0.694 37.837 38.460 0.118 0.000 1.094 305 Y HN 0.058 nan 8.280 nan 0.000 0.518 306 A N 1.315 124.185 122.820 0.083 0.000 1.873 306 A HA -0.203 4.118 4.320 0.002 0.000 0.219 306 A C 1.951 179.577 177.584 0.069 0.000 1.269 306 A CA 1.758 53.839 52.037 0.073 0.000 0.671 306 A CB -1.297 17.719 19.000 0.028 0.000 0.842 306 A HN 0.396 nan 8.150 nan 0.000 0.460 307 A N 0.000 122.844 122.820 0.040 0.000 2.254 307 A HA 0.000 4.321 4.320 0.002 0.000 0.244 307 A CA 0.000 52.052 52.037 0.024 0.000 0.836 307 A CB 0.000 19.005 19.000 0.009 0.000 0.831 307 A HN 0.000 nan 8.150 nan 0.000 0.486