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 3ixs_1_C DATA FIRST_RESID 223 DATA SEQUENCE ASEIELVFRP HPTLMEKDDS AQTRYIKTSG NATVDHLSKY LAVRLALEEL DATA SEQUENCE RSKGESNQMN LDTASEKQYT IYIATASGQF TVLDGSFSLE LVSEKYWKVN DATA SEQUENCE KPMELYYAPT K 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 223 A HA 0.000 nan 4.320 nan 0.000 0.244 223 A C 0.000 177.563 177.584 -0.034 0.000 1.274 223 A CA 0.000 52.016 52.037 -0.034 0.000 0.836 223 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 224 S N 0.469 116.151 115.700 -0.030 0.000 2.549 224 S HA 0.247 4.717 4.470 0.000 0.000 0.286 224 S C 0.306 174.886 174.600 -0.035 0.000 1.314 224 S CA 0.108 58.291 58.200 -0.027 0.000 1.062 224 S CB -0.000 63.188 63.200 -0.019 0.000 0.865 224 S HN 0.559 nan 8.310 nan 0.000 0.498 225 E N 2.409 122.588 120.200 -0.034 0.000 2.415 225 E HA 0.263 4.613 4.350 0.000 0.000 0.262 225 E C -0.236 176.340 176.600 -0.040 0.000 1.038 225 E CA 0.238 56.613 56.400 -0.042 0.000 0.921 225 E CB 0.719 30.397 29.700 -0.036 0.000 0.950 225 E HN 0.574 nan 8.360 nan 0.000 0.438 226 I N 1.319 121.855 120.570 -0.056 0.000 2.769 226 I HA 0.256 4.426 4.170 0.000 0.000 0.298 226 I C -1.069 175.003 176.117 -0.075 0.000 1.128 226 I CA -0.523 60.742 61.300 -0.058 0.000 1.031 226 I CB 1.560 39.519 38.000 -0.068 0.000 1.235 226 I HN 0.476 nan 8.210 nan 0.000 0.423 227 E N 6.977 127.138 120.200 -0.064 0.000 2.256 227 E HA 0.644 4.995 4.350 0.000 0.000 0.267 227 E C -1.563 174.981 176.600 -0.092 0.000 0.892 227 E CA -0.823 55.539 56.400 -0.063 0.000 0.775 227 E CB 2.961 32.649 29.700 -0.020 0.000 1.207 227 E HN 0.437 nan 8.360 nan 0.000 0.420 228 L N 0.994 122.159 121.223 -0.096 0.000 2.409 228 L HA 0.554 4.894 4.340 0.000 0.000 0.262 228 L C -0.819 176.019 176.870 -0.052 0.000 0.992 228 L CA -1.267 53.483 54.840 -0.150 0.000 0.817 228 L CB 2.122 44.031 42.059 -0.251 0.000 1.350 228 L HN 0.230 nan 8.230 nan 0.000 0.411 229 V N 2.187 122.054 119.914 -0.079 0.000 2.370 229 V HA 0.402 4.522 4.120 0.000 0.000 0.283 229 V C -0.948 175.100 176.094 -0.077 0.000 1.023 229 V CA -0.315 61.957 62.300 -0.047 0.000 0.857 229 V CB 1.518 33.350 31.823 0.015 0.000 0.985 229 V HN 0.404 nan 8.190 nan 0.000 0.443 230 F N 6.389 126.186 119.950 -0.254 0.000 2.460 230 F HA 0.739 5.266 4.527 0.000 0.000 0.341 230 F C 0.003 175.757 175.800 -0.077 0.000 1.130 230 F CA -1.123 56.773 58.000 -0.172 0.000 0.962 230 F CB 1.221 40.174 39.000 -0.078 0.000 1.171 230 F HN 0.427 nan 8.300 nan 0.000 0.436 231 R N 4.828 125.232 120.500 -0.160 0.000 2.836 231 R HA 0.506 4.847 4.340 0.000 0.000 0.269 231 R C -2.848 173.189 176.300 -0.439 0.000 1.010 231 R CA -2.179 53.802 56.100 -0.199 0.000 0.930 231 R CB 2.192 32.426 30.300 -0.110 0.000 1.218 231 R HN 0.291 nan 8.270 nan 0.000 0.473 232 P HA -0.053 nan 4.420 nan 0.000 0.271 232 P C -0.811 176.339 177.300 -0.252 0.000 1.216 232 P CA 0.008 62.585 63.100 -0.871 0.000 0.776 232 P CB 0.342 31.756 31.700 -0.476 0.000 0.881 233 H N 6.178 125.065 119.070 -0.306 0.000 3.125 233 H HA -0.032 4.525 4.556 0.000 0.000 0.310 233 H C -1.248 173.894 175.328 -0.311 0.000 0.980 233 H CA -0.783 55.091 56.048 -0.290 0.000 1.422 233 H CB 0.446 29.945 29.762 -0.437 0.000 1.432 233 H HN 0.300 nan 8.280 nan 0.000 0.577 234 P HA -0.083 nan 4.420 nan 0.000 0.226 234 P C 0.999 178.225 177.300 -0.123 0.000 1.153 234 P CA 1.329 64.297 63.100 -0.221 0.000 0.777 234 P CB 0.330 31.875 31.700 -0.258 0.000 0.794 235 T N -4.997 109.541 114.554 -0.026 0.000 2.958 235 T HA 0.217 4.567 4.350 0.000 0.000 0.256 235 T C 1.716 176.360 174.700 -0.092 0.000 0.983 235 T CA -0.092 61.978 62.100 -0.050 0.000 0.924 235 T CB -0.732 68.083 68.868 -0.087 0.000 1.136 235 T HN -0.040 nan 8.240 nan 0.000 0.506 236 L N 0.020 121.161 121.223 -0.136 0.000 2.341 236 L HA 0.453 4.793 4.340 0.000 0.000 0.214 236 L C 0.858 177.646 176.870 -0.137 0.000 1.115 236 L CA 0.568 55.236 54.840 -0.286 0.000 0.820 236 L CB -0.065 41.637 42.059 -0.595 0.000 0.944 236 L HN 0.281 nan 8.230 nan 0.000 0.452 237 M N -0.505 119.043 119.600 -0.086 0.000 2.456 237 M HA 0.292 4.772 4.480 0.000 0.000 0.324 237 M C -0.524 175.746 176.300 -0.051 0.000 1.124 237 M CA -0.409 54.855 55.300 -0.060 0.000 0.959 237 M CB 2.538 35.095 32.600 -0.072 0.000 1.692 237 M HN -0.078 nan 8.290 nan 0.000 0.444 238 E N 1.735 121.914 120.200 -0.035 0.000 2.349 238 E HA 0.177 4.527 4.350 0.000 0.000 0.265 238 E C -0.614 175.972 176.600 -0.023 0.000 1.064 238 E CA -0.606 55.777 56.400 -0.027 0.000 0.886 238 E CB 0.820 30.508 29.700 -0.019 0.000 1.036 238 E HN 0.430 nan 8.360 nan 0.000 0.413 239 K N 2.449 122.838 120.400 -0.019 0.000 2.183 239 K HA 0.120 4.441 4.320 0.000 0.000 0.272 239 K C -0.729 175.869 176.600 -0.004 0.000 1.113 239 K CA -0.449 55.830 56.287 -0.014 0.000 0.949 239 K CB 0.185 32.678 32.500 -0.011 0.000 1.365 239 K HN 0.362 nan 8.250 nan 0.000 0.420 240 D N 1.983 122.384 120.400 0.001 0.000 2.616 240 D HA 0.324 4.964 4.640 0.000 0.000 0.260 240 D C -0.816 175.490 176.300 0.010 0.000 1.158 240 D CA -0.639 53.365 54.000 0.006 0.000 1.085 240 D CB 0.834 41.640 40.800 0.010 0.000 1.222 240 D HN 0.313 nan 8.370 nan 0.000 0.626 241 D N -0.490 119.917 120.400 0.011 0.000 2.492 241 D HA 0.316 4.956 4.640 0.000 0.000 0.248 241 D C -0.936 175.371 176.300 0.012 0.000 1.101 241 D CA -0.472 53.535 54.000 0.012 0.000 0.840 241 D CB 1.829 42.637 40.800 0.012 0.000 1.209 241 D HN 0.081 nan 8.370 nan 0.000 0.524 242 S N 0.893 116.600 115.700 0.011 0.000 2.891 242 S HA 0.398 4.868 4.470 0.000 0.000 0.186 242 S C 0.299 174.912 174.600 0.021 0.000 1.401 242 S CA -0.635 57.572 58.200 0.012 0.000 1.035 242 S CB 0.422 63.625 63.200 0.005 0.000 1.293 242 S HN 0.516 nan 8.310 nan 0.000 0.493 243 A N 2.640 125.479 122.820 0.030 0.000 2.981 243 A HA 0.351 4.671 4.320 0.000 0.000 0.280 243 A C 0.396 177.994 177.584 0.024 0.000 1.797 243 A CA 0.024 52.090 52.037 0.049 0.000 1.456 243 A CB -0.208 18.806 19.000 0.023 0.000 1.057 243 A HN 0.535 nan 8.150 nan 0.000 0.602 244 Q N 0.256 120.073 119.800 0.029 0.000 2.351 244 Q HA 0.523 4.863 4.340 0.000 0.000 0.273 244 Q C -0.178 175.800 176.000 -0.037 0.000 1.077 244 Q CA -0.249 55.553 55.803 -0.002 0.000 0.843 244 Q CB 1.482 30.220 28.738 0.001 0.000 1.367 244 Q HN 0.476 nan 8.270 nan 0.000 0.449 245 T N 2.920 117.421 114.554 -0.088 0.000 2.888 245 T HA 0.333 4.683 4.350 0.000 0.000 0.301 245 T C -0.411 174.077 174.700 -0.354 0.000 1.001 245 T CA 0.038 61.996 62.100 -0.235 0.000 1.147 245 T CB 0.124 68.816 68.868 -0.293 0.000 0.931 245 T HN 0.324 nan 8.240 nan 0.000 0.541 246 R N 2.269 122.571 120.500 -0.331 0.000 2.445 246 R HA 0.385 4.725 4.340 0.000 0.000 0.308 246 R C -1.308 174.786 176.300 -0.343 0.000 0.961 246 R CA -0.741 55.238 56.100 -0.201 0.000 0.862 246 R CB 1.299 31.650 30.300 0.086 0.000 1.144 246 R HN 0.560 nan 8.270 nan 0.000 0.447 247 Y N 2.929 123.280 120.300 0.086 0.000 2.369 247 Y HA 0.448 4.998 4.550 0.000 0.000 0.337 247 Y C 0.183 176.091 175.900 0.012 0.000 0.961 247 Y CA -0.557 57.567 58.100 0.041 0.000 1.186 247 Y CB 1.008 39.486 38.460 0.029 0.000 1.139 247 Y HN 0.349 nan 8.280 nan 0.000 0.494 248 I N 3.639 124.257 120.570 0.079 0.000 2.689 248 I HA 0.465 4.635 4.170 0.000 0.000 0.299 248 I C -0.722 175.352 176.117 -0.071 0.000 1.059 248 I CA -1.084 60.188 61.300 -0.047 0.000 1.055 248 I CB 2.468 40.350 38.000 -0.196 0.000 1.243 248 I HN 0.422 nan 8.210 nan 0.000 0.425 249 K N 3.607 123.952 120.400 -0.091 0.000 2.371 249 K HA 0.774 5.094 4.320 0.000 0.000 0.251 249 K C -1.212 175.311 176.600 -0.127 0.000 0.934 249 K CA -0.236 55.996 56.287 -0.091 0.000 0.798 249 K CB 2.468 34.938 32.500 -0.050 0.000 1.204 249 K HN 0.690 nan 8.250 nan 0.000 0.427 250 T N 0.230 114.706 114.554 -0.129 0.000 2.671 250 T HA 0.348 4.698 4.350 0.000 0.000 0.300 250 T C -1.275 173.360 174.700 -0.109 0.000 1.238 250 T CA -0.597 61.423 62.100 -0.134 0.000 1.020 250 T CB 0.913 69.669 68.868 -0.186 0.000 1.503 250 T HN 0.721 nan 8.240 nan 0.000 0.497 251 S N 0.040 115.674 115.700 -0.111 0.000 2.584 251 S HA 0.477 4.947 4.470 0.000 0.000 0.273 251 S C 1.500 176.040 174.600 -0.099 0.000 1.311 251 S CA -0.047 58.097 58.200 -0.093 0.000 1.034 251 S CB 1.023 64.170 63.200 -0.088 0.000 0.939 251 S HN 1.095 nan 8.310 nan 0.000 0.513 252 G N 1.505 110.261 108.800 -0.075 0.000 2.559 252 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 252 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 252 G C 1.243 176.106 174.900 -0.063 0.000 1.126 252 G CA 0.459 45.520 45.100 -0.065 0.000 0.778 252 G HN 0.873 nan 8.290 nan 0.000 0.543 253 N N 1.252 119.907 118.700 -0.074 0.000 2.494 253 N HA 0.139 4.879 4.740 0.000 0.000 0.182 253 N C 1.092 176.534 175.510 -0.113 0.000 1.076 253 N CA 0.562 53.570 53.050 -0.070 0.000 0.908 253 N CB -0.295 38.153 38.487 -0.065 0.000 0.967 253 N HN 0.196 nan 8.380 nan 0.000 0.449 254 A N 1.310 124.024 122.820 -0.176 0.000 2.565 254 A HA 0.296 4.616 4.320 0.000 0.000 0.237 254 A C 0.831 178.379 177.584 -0.059 0.000 1.053 254 A CA 0.224 52.101 52.037 -0.266 0.000 0.755 254 A CB -0.268 18.594 19.000 -0.229 0.000 0.980 254 A HN 0.543 nan 8.150 nan 0.000 0.506 255 T N -0.429 114.218 114.554 0.154 0.000 2.912 255 T HA 0.401 4.751 4.350 0.000 0.000 0.280 255 T C 1.190 175.980 174.700 0.149 0.000 0.989 255 T CA -0.165 62.065 62.100 0.216 0.000 0.995 255 T CB 0.967 70.006 68.868 0.284 0.000 1.077 255 T HN 0.458 nan 8.240 nan 0.000 0.531 256 V N 1.133 121.108 119.914 0.101 0.000 2.380 256 V HA -0.175 3.945 4.120 0.000 0.000 0.251 256 V C 2.458 178.580 176.094 0.047 0.000 1.063 256 V CA 2.210 64.536 62.300 0.043 0.000 1.055 256 V CB -0.834 31.007 31.823 0.030 0.000 0.657 256 V HN 0.876 nan 8.190 nan 0.000 0.455 257 D N -1.153 119.274 120.400 0.044 0.000 2.144 257 D HA -0.137 4.503 4.640 0.000 0.000 0.200 257 D C 2.062 178.357 176.300 -0.009 0.000 0.978 257 D CA 1.351 55.347 54.000 -0.005 0.000 0.833 257 D CB -0.252 40.506 40.800 -0.071 0.000 0.961 257 D HN 0.606 nan 8.370 nan 0.000 0.470 258 H N -0.215 118.867 119.070 0.020 0.000 2.353 258 H HA -0.062 4.494 4.556 0.000 0.000 0.300 258 H C 1.911 177.262 175.328 0.038 0.000 1.090 258 H CA 0.803 56.864 56.048 0.023 0.000 1.327 258 H CB -0.119 29.640 29.762 -0.005 0.000 1.383 258 H HN 0.024 nan 8.280 nan 0.000 0.508 259 L N -0.246 121.046 121.223 0.115 0.000 2.083 259 L HA -0.157 4.183 4.340 0.000 0.000 0.209 259 L C 2.450 179.433 176.870 0.188 0.000 1.083 259 L CA 1.588 56.448 54.840 0.032 0.000 0.752 259 L CB -0.699 41.233 42.059 -0.212 0.000 0.899 259 L HN 0.190 nan 8.230 nan 0.000 0.433 260 S N -0.941 114.850 115.700 0.152 0.000 2.368 260 S HA -0.252 4.218 4.470 0.000 0.000 0.224 260 S C 2.198 176.885 174.600 0.145 0.000 1.029 260 S CA 1.671 59.979 58.200 0.181 0.000 0.988 260 S CB -0.248 63.050 63.200 0.164 0.000 0.838 260 S HN 0.517 nan 8.310 nan 0.000 0.462 261 K N -0.560 119.913 120.400 0.121 0.000 2.057 261 K HA -0.143 4.177 4.320 0.000 0.000 0.206 261 K C 2.092 178.743 176.600 0.085 0.000 1.050 261 K CA 1.537 57.876 56.287 0.087 0.000 0.935 261 K CB -0.497 32.035 32.500 0.052 0.000 0.715 261 K HN 0.586 nan 8.250 nan 0.000 0.439 262 Y N 1.209 121.517 120.300 0.014 0.000 2.151 262 Y HA -0.273 4.277 4.550 0.000 0.000 0.284 262 Y C 1.823 177.694 175.900 -0.050 0.000 1.166 262 Y CA 1.606 59.705 58.100 -0.003 0.000 1.163 262 Y CB -0.437 38.026 38.460 0.005 0.000 0.974 262 Y HN 0.117 nan 8.280 nan 0.000 0.511 263 L N 1.093 122.200 121.223 -0.193 0.000 2.056 263 L HA -0.024 4.316 4.340 0.000 0.000 0.207 263 L C 2.554 179.116 176.870 -0.513 0.000 1.078 263 L CA 2.073 56.608 54.840 -0.510 0.000 0.749 263 L CB -1.415 40.365 42.059 -0.464 0.000 0.901 263 L HN 0.331 nan 8.230 nan 0.000 0.433 264 A N -1.085 121.588 122.820 -0.245 0.000 1.908 264 A HA -0.176 4.144 4.320 0.000 0.000 0.218 264 A C 2.264 179.790 177.584 -0.096 0.000 1.181 264 A CA 2.201 54.219 52.037 -0.031 0.000 0.627 264 A CB -1.145 17.932 19.000 0.128 0.000 0.818 264 A HN 0.317 nan 8.150 nan 0.000 0.445 265 V N 0.042 119.870 119.914 -0.143 0.000 2.270 265 V HA -0.212 3.908 4.120 0.000 0.000 0.245 265 V C 2.754 178.731 176.094 -0.196 0.000 1.043 265 V CA 2.014 64.235 62.300 -0.132 0.000 1.014 265 V CB -0.762 31.001 31.823 -0.101 0.000 0.645 265 V HN 0.458 nan 8.190 nan 0.000 0.447 266 R N -0.132 120.153 120.500 -0.359 0.000 2.081 266 R HA -0.022 4.318 4.340 0.000 0.000 0.235 266 R C 2.224 178.374 176.300 -0.250 0.000 1.131 266 R CA 1.275 57.167 56.100 -0.347 0.000 0.960 266 R CB -0.916 29.043 30.300 -0.568 0.000 0.856 266 R HN 0.443 nan 8.270 nan 0.000 0.436 267 L N 0.229 121.284 121.223 -0.281 0.000 2.083 267 L HA -0.119 4.221 4.340 0.000 0.000 0.209 267 L C 2.605 179.420 176.870 -0.091 0.000 1.083 267 L CA 1.262 55.992 54.840 -0.184 0.000 0.752 267 L CB -0.658 41.276 42.059 -0.209 0.000 0.899 267 L HN 0.151 nan 8.230 nan 0.000 0.433 268 A N 0.288 123.062 122.820 -0.077 0.000 1.873 268 A HA -0.151 4.169 4.320 0.000 0.000 0.215 268 A C 2.235 179.794 177.584 -0.042 0.000 1.186 268 A CA 1.306 53.320 52.037 -0.038 0.000 0.616 268 A CB -0.652 18.332 19.000 -0.026 0.000 0.823 268 A HN 0.341 nan 8.150 nan 0.000 0.442 269 L N -0.839 120.347 121.223 -0.061 0.000 2.083 269 L HA -0.194 4.146 4.340 0.000 0.000 0.209 269 L C 2.550 179.396 176.870 -0.040 0.000 1.083 269 L CA 1.556 56.368 54.840 -0.047 0.000 0.752 269 L CB -0.526 41.501 42.059 -0.054 0.000 0.899 269 L HN 0.473 nan 8.230 nan 0.000 0.433 270 E N -0.213 119.956 120.200 -0.053 0.000 2.106 270 E HA -0.253 4.097 4.350 0.000 0.000 0.192 270 E C 2.039 178.624 176.600 -0.024 0.000 0.984 270 E CA 1.029 57.405 56.400 -0.039 0.000 0.806 270 E CB 0.057 29.726 29.700 -0.051 0.000 0.750 270 E HN 0.438 nan 8.360 nan 0.000 0.458 271 E N 0.931 121.118 120.200 -0.023 0.000 2.047 271 E HA -0.191 4.159 4.350 0.000 0.000 0.191 271 E C 2.062 178.656 176.600 -0.009 0.000 0.987 271 E CA 0.751 57.144 56.400 -0.011 0.000 0.799 271 E CB -0.002 29.695 29.700 -0.005 0.000 0.752 271 E HN 0.192 nan 8.360 nan 0.000 0.449 272 L N 0.459 121.675 121.223 -0.012 0.000 2.042 272 L HA -0.194 4.146 4.340 0.000 0.000 0.210 272 L C 2.972 179.838 176.870 -0.008 0.000 1.076 272 L CA 1.593 56.428 54.840 -0.009 0.000 0.749 272 L CB -0.476 41.576 42.059 -0.011 0.000 0.893 272 L HN 0.172 nan 8.230 nan 0.000 0.432 273 R N 0.288 120.782 120.500 -0.010 0.000 2.073 273 R HA -0.187 4.153 4.340 0.000 0.000 0.234 273 R C 2.639 178.936 176.300 -0.004 0.000 1.134 273 R CA 1.839 57.935 56.100 -0.007 0.000 0.952 273 R CB -0.231 30.064 30.300 -0.008 0.000 0.850 273 R HN 0.448 nan 8.270 nan 0.000 0.433 274 S N 0.185 115.882 115.700 -0.005 0.000 2.400 274 S HA -0.087 4.383 4.470 0.000 0.000 0.232 274 S C 1.460 176.059 174.600 -0.001 0.000 1.025 274 S CA 0.957 59.156 58.200 -0.002 0.000 0.993 274 S CB -0.024 63.175 63.200 -0.001 0.000 0.808 274 S HN 0.222 nan 8.310 nan 0.000 0.478 275 K N 0.988 121.387 120.400 -0.002 0.000 2.426 275 K HA 0.289 4.609 4.320 0.000 0.000 0.193 275 K C 1.364 177.963 176.600 -0.001 0.000 1.028 275 K CA 0.529 56.815 56.287 -0.001 0.000 1.047 275 K CB -0.879 31.620 32.500 -0.002 0.000 0.821 275 K HN 0.613 nan 8.250 nan 0.000 0.513 276 G N 2.485 111.283 108.800 -0.002 0.000 2.246 276 G HA2 -0.297 3.663 3.960 0.000 0.000 0.273 276 G HA3 -0.297 3.663 3.960 0.000 0.000 0.273 276 G C -0.354 174.545 174.900 -0.002 0.000 1.055 276 G CA 0.535 45.634 45.100 -0.001 0.000 0.851 276 G HN 0.320 nan 8.290 nan 0.000 0.500 277 E N 0.089 120.288 120.200 -0.003 0.000 2.081 277 E HA 0.644 4.994 4.350 0.000 0.000 0.276 277 E C 1.075 177.672 176.600 -0.004 0.000 0.950 277 E CA 0.090 56.488 56.400 -0.003 0.000 0.776 277 E CB 1.009 30.707 29.700 -0.003 0.000 1.094 277 E HN 0.102 nan 8.360 nan 0.000 0.402 278 S N 3.869 119.568 115.700 -0.003 0.000 2.501 278 S HA 0.043 4.513 4.470 0.000 0.000 0.220 278 S C 0.447 175.046 174.600 -0.003 0.000 0.997 278 S CA -0.146 58.053 58.200 -0.003 0.000 0.919 278 S CB -0.082 63.117 63.200 -0.002 0.000 0.778 278 S HN 0.527 nan 8.310 nan 0.000 0.523 279 N N 2.019 120.717 118.700 -0.003 0.000 2.437 279 N HA 0.208 4.948 4.740 0.000 0.000 0.243 279 N C 0.510 176.017 175.510 -0.004 0.000 1.041 279 N CA -0.020 53.028 53.050 -0.003 0.000 0.940 279 N CB 1.014 39.500 38.487 -0.003 0.000 1.133 279 N HN 0.363 nan 8.380 nan 0.000 0.506 280 Q N 2.627 122.424 119.800 -0.004 0.000 2.437 280 Q HA 0.035 4.375 4.340 0.000 0.000 0.210 280 Q C 1.110 177.108 176.000 -0.004 0.000 0.972 280 Q CA 0.909 56.709 55.803 -0.005 0.000 0.903 280 Q CB 0.142 28.877 28.738 -0.006 0.000 0.967 280 Q HN 0.718 nan 8.270 nan 0.000 0.486 281 M N -0.423 119.175 119.600 -0.004 0.000 2.659 281 M HA -0.049 4.431 4.480 0.000 0.000 0.243 281 M C 0.543 176.840 176.300 -0.004 0.000 1.111 281 M CA 0.829 56.127 55.300 -0.004 0.000 1.070 281 M CB -0.076 32.522 32.600 -0.003 0.000 1.525 281 M HN 0.167 nan 8.290 nan 0.000 0.517 282 N N 0.112 118.810 118.700 -0.004 0.000 2.322 282 N HA 0.256 4.996 4.740 0.000 0.000 0.194 282 N C -0.439 175.068 175.510 -0.004 0.000 1.126 282 N CA -0.016 53.031 53.050 -0.004 0.000 0.845 282 N CB 0.628 39.113 38.487 -0.004 0.000 0.976 282 N HN 0.229 nan 8.380 nan 0.000 0.475 283 L N -0.209 121.012 121.223 -0.004 0.000 2.350 283 L HA 0.373 4.713 4.340 0.000 0.000 0.260 283 L C -0.597 176.271 176.870 -0.003 0.000 1.015 283 L CA -1.199 53.639 54.840 -0.003 0.000 0.821 283 L CB 1.739 43.797 42.059 -0.002 0.000 1.370 283 L HN -0.045 nan 8.230 nan 0.000 0.416 284 D N 0.271 120.669 120.400 -0.003 0.000 2.346 284 D HA 0.135 4.775 4.640 0.000 0.000 0.236 284 D C 0.239 176.538 176.300 -0.001 0.000 1.259 284 D CA 0.092 54.090 54.000 -0.004 0.000 0.898 284 D CB 0.468 41.263 40.800 -0.007 0.000 1.178 284 D HN 0.591 nan 8.370 nan 0.000 0.457 285 T N -2.433 112.119 114.554 -0.003 0.000 2.855 285 T HA 0.436 4.786 4.350 0.000 0.000 0.314 285 T C 0.042 174.745 174.700 0.006 0.000 1.077 285 T CA -0.843 61.257 62.100 -0.000 0.000 1.095 285 T CB 0.636 69.502 68.868 -0.003 0.000 0.987 285 T HN 0.396 nan 8.240 nan 0.000 0.546 286 A N 1.658 124.483 122.820 0.008 0.000 2.292 286 A HA 0.717 5.037 4.320 0.000 0.000 0.319 286 A C 0.372 177.968 177.584 0.020 0.000 1.206 286 A CA -0.432 51.617 52.037 0.020 0.000 0.835 286 A CB 0.744 19.750 19.000 0.010 0.000 1.164 286 A HN 1.526 nan 8.150 nan 0.000 0.505 287 S N 1.100 116.821 115.700 0.034 0.000 2.625 287 S HA 0.428 4.899 4.470 0.000 0.000 0.271 287 S C 0.526 175.153 174.600 0.045 0.000 1.161 287 S CA 0.115 58.328 58.200 0.022 0.000 0.820 287 S CB 1.065 64.267 63.200 0.004 0.000 1.137 287 S HN 0.815 nan 8.310 nan 0.000 0.470 288 E N 0.869 121.083 120.200 0.022 0.000 2.338 288 E HA -0.056 4.294 4.350 0.000 0.000 0.197 288 E C 0.556 177.181 176.600 0.042 0.000 1.007 288 E CA 0.623 57.045 56.400 0.037 0.000 0.849 288 E CB -0.226 29.467 29.700 -0.011 0.000 0.774 288 E HN 0.497 nan 8.360 nan 0.000 0.506 289 K N 0.773 121.182 120.400 0.014 0.000 2.486 289 K HA 0.042 4.362 4.320 0.000 0.000 0.194 289 K C 1.720 178.302 176.600 -0.030 0.000 1.033 289 K CA 0.439 56.720 56.287 -0.009 0.000 1.004 289 K CB 0.111 32.598 32.500 -0.022 0.000 0.798 289 K HN 0.319 nan 8.250 nan 0.000 0.495 290 Q N -1.059 118.731 119.800 -0.017 0.000 2.354 290 Q HA 0.046 4.386 4.340 0.000 0.000 0.203 290 Q C -0.368 175.393 176.000 -0.398 0.000 0.933 290 Q CA 0.671 56.375 55.803 -0.165 0.000 0.901 290 Q CB 0.352 29.020 28.738 -0.117 0.000 1.007 290 Q HN 0.181 nan 8.270 nan 0.000 0.495 291 Y N -0.940 119.378 120.300 0.030 0.000 2.462 291 Y HA 0.345 4.895 4.550 0.000 0.000 0.346 291 Y C -0.286 175.646 175.900 0.053 0.000 0.976 291 Y CA -0.978 57.166 58.100 0.073 0.000 1.044 291 Y CB 2.163 40.681 38.460 0.098 0.000 1.230 291 Y HN -0.300 nan 8.280 nan 0.000 0.455 292 T N 4.874 119.536 114.554 0.181 0.000 2.837 292 T HA 0.524 4.874 4.350 0.000 0.000 0.285 292 T C -0.449 174.234 174.700 -0.030 0.000 0.984 292 T CA -0.453 61.631 62.100 -0.028 0.000 1.049 292 T CB 0.365 69.139 68.868 -0.156 0.000 0.947 292 T HN 0.219 nan 8.240 nan 0.000 0.472 293 I N 3.237 123.718 120.570 -0.149 0.000 2.493 293 I HA 0.483 4.653 4.170 0.000 0.000 0.298 293 I C -0.743 175.255 176.117 -0.198 0.000 0.998 293 I CA -1.106 60.215 61.300 0.035 0.000 1.137 293 I CB 1.266 39.349 38.000 0.140 0.000 1.310 293 I HN 0.632 nan 8.210 nan 0.000 0.445 294 Y N 4.877 125.372 120.300 0.325 0.000 2.545 294 Y HA 0.634 5.184 4.550 0.000 0.000 0.348 294 Y C -0.189 175.901 175.900 0.317 0.000 1.002 294 Y CA -0.874 57.416 58.100 0.318 0.000 1.039 294 Y CB 2.517 41.272 38.460 0.492 0.000 1.271 294 Y HN 0.401 nan 8.280 nan 0.000 0.467 295 I N 1.795 122.572 120.570 0.344 0.000 2.465 295 I HA 0.773 4.943 4.170 0.000 0.000 0.291 295 I C -0.791 175.398 176.117 0.120 0.000 1.014 295 I CA -0.805 60.647 61.300 0.254 0.000 1.093 295 I CB 1.100 39.166 38.000 0.111 0.000 1.267 295 I HN 0.816 nan 8.210 nan 0.000 0.431 296 A N 5.252 128.080 122.820 0.014 0.000 2.366 296 A HA 0.598 4.918 4.320 0.000 0.000 0.272 296 A C 0.178 177.724 177.584 -0.062 0.000 1.135 296 A CA -0.082 51.684 52.037 -0.452 0.000 0.804 296 A CB 0.264 18.777 19.000 -0.812 0.000 1.064 296 A HN 0.752 nan 8.150 nan 0.000 0.499 297 T N -1.057 113.438 114.554 -0.098 0.000 2.922 297 T HA 0.613 4.963 4.350 0.000 0.000 0.281 297 T C 1.338 176.025 174.700 -0.022 0.000 1.005 297 T CA -0.038 62.081 62.100 0.032 0.000 0.982 297 T CB 1.217 70.138 68.868 0.089 0.000 1.158 297 T HN 1.175 nan 8.240 nan 0.000 0.566 298 A N 0.885 123.700 122.820 -0.008 0.000 1.986 298 A HA -0.076 4.244 4.320 0.000 0.000 0.220 298 A C 2.486 180.053 177.584 -0.028 0.000 1.171 298 A CA 2.370 54.386 52.037 -0.035 0.000 0.640 298 A CB -1.536 17.441 19.000 -0.038 0.000 0.811 298 A HN 1.225 nan 8.150 nan 0.000 0.451 299 S N -2.087 113.605 115.700 -0.013 0.000 2.522 299 S HA 0.324 4.795 4.470 0.000 0.000 0.227 299 S C 1.519 176.109 174.600 -0.017 0.000 0.986 299 S CA 1.204 59.401 58.200 -0.006 0.000 0.929 299 S CB -0.335 62.874 63.200 0.015 0.000 0.769 299 S HN 1.983 nan 8.310 nan 0.000 0.529 300 G N 0.144 108.912 108.800 -0.054 0.000 2.175 300 G HA2 -0.218 3.742 3.960 0.000 0.000 0.244 300 G HA3 -0.218 3.742 3.960 0.000 0.000 0.244 300 G C -0.100 174.753 174.900 -0.078 0.000 0.982 300 G CA 0.139 45.191 45.100 -0.078 0.000 0.641 300 G HN 0.600 nan 8.290 nan 0.000 0.527 301 Q N -1.015 118.755 119.800 -0.049 0.000 2.249 301 Q HA 0.675 5.015 4.340 0.000 0.000 0.226 301 Q C -0.735 175.220 176.000 -0.075 0.000 0.983 301 Q CA -0.450 55.379 55.803 0.042 0.000 0.930 301 Q CB 0.827 29.615 28.738 0.084 0.000 1.193 301 Q HN 0.198 nan 8.270 nan 0.000 0.508 302 F N 0.277 120.248 119.950 0.036 0.000 2.402 302 F HA 0.251 4.778 4.527 0.000 0.000 0.355 302 F C 0.203 176.090 175.800 0.145 0.000 1.123 302 F CA -0.494 57.551 58.000 0.076 0.000 1.021 302 F CB 1.768 40.784 39.000 0.027 0.000 1.160 302 F HN 0.229 nan 8.300 nan 0.000 0.451 303 T N 3.798 118.483 114.554 0.217 0.000 2.771 303 T HA 0.340 4.690 4.350 0.000 0.000 0.291 303 T C -0.046 174.732 174.700 0.130 0.000 0.954 303 T CA -0.462 61.697 62.100 0.098 0.000 1.045 303 T CB 0.926 69.698 68.868 -0.160 0.000 0.917 303 T HN 0.192 nan 8.240 nan 0.000 0.484 304 V N 5.830 125.805 119.914 0.101 0.000 2.508 304 V HA 0.186 4.307 4.120 0.000 0.000 0.281 304 V C 0.420 176.420 176.094 -0.157 0.000 1.041 304 V CA -0.361 61.897 62.300 -0.071 0.000 1.016 304 V CB 0.284 32.062 31.823 -0.076 0.000 0.984 304 V HN 0.688 nan 8.190 nan 0.000 0.478 305 L N 4.263 125.366 121.223 -0.200 0.000 2.305 305 L HA 0.346 4.686 4.340 0.000 0.000 0.281 305 L C 0.639 177.347 176.870 -0.269 0.000 1.085 305 L CA -0.444 54.273 54.840 -0.205 0.000 0.813 305 L CB 0.793 42.789 42.059 -0.106 0.000 1.157 305 L HN 0.586 nan 8.230 nan 0.000 0.436 306 D N 2.581 122.686 120.400 -0.492 0.000 2.472 306 D HA -0.042 4.598 4.640 0.000 0.000 0.248 306 D C 1.185 177.272 176.300 -0.355 0.000 1.174 306 D CA 0.433 54.083 54.000 -0.584 0.000 0.883 306 D CB 1.791 41.834 40.800 -1.261 0.000 1.149 306 D HN 0.728 nan 8.370 nan 0.000 0.488 307 G N 2.797 111.489 108.800 -0.181 0.000 2.462 307 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 307 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 307 G C 1.435 176.335 174.900 0.000 0.000 1.121 307 G CA 0.413 45.472 45.100 -0.068 0.000 0.758 307 G HN 0.499 nan 8.290 nan 0.000 0.559 308 S N 0.056 115.762 115.700 0.010 0.000 2.558 308 S HA 0.287 4.757 4.470 0.000 0.000 0.217 308 S C 0.180 174.965 174.600 0.307 0.000 0.975 308 S CA -0.494 57.784 58.200 0.130 0.000 0.912 308 S CB -0.046 63.226 63.200 0.120 0.000 0.776 308 S HN 0.164 nan 8.310 nan 0.000 0.526 309 F N 3.701 123.685 119.950 0.057 0.000 2.495 309 F HA 0.223 4.750 4.527 0.000 0.000 0.365 309 F C 1.360 177.193 175.800 0.055 0.000 1.090 309 F CA -1.723 56.315 58.000 0.065 0.000 1.235 309 F CB -0.127 38.931 39.000 0.098 0.000 1.119 309 F HN 0.011 nan 8.300 nan 0.000 0.562 310 S N 3.999 119.809 115.700 0.183 0.000 2.579 310 S HA 0.195 4.665 4.470 0.000 0.000 0.275 310 S C 1.249 175.899 174.600 0.083 0.000 1.345 310 S CA -0.756 57.499 58.200 0.092 0.000 1.031 310 S CB 0.644 63.859 63.200 0.024 0.000 0.892 310 S HN 0.599 nan 8.310 nan 0.000 0.529 311 L N 0.818 122.058 121.223 0.028 0.000 2.131 311 L HA -0.087 4.253 4.340 0.000 0.000 0.210 311 L C 2.893 179.767 176.870 0.007 0.000 1.092 311 L CA 1.765 56.606 54.840 0.003 0.000 0.759 311 L CB -0.638 41.378 42.059 -0.071 0.000 0.903 311 L HN 0.924 nan 8.230 nan 0.000 0.435 312 E N 0.682 120.877 120.200 -0.008 0.000 2.051 312 E HA -0.280 4.070 4.350 0.000 0.000 0.192 312 E C 2.227 178.825 176.600 -0.004 0.000 0.991 312 E CA 1.254 57.649 56.400 -0.008 0.000 0.799 312 E CB -0.034 29.652 29.700 -0.022 0.000 0.748 312 E HN 0.295 nan 8.360 nan 0.000 0.449 313 L N 0.471 121.680 121.223 -0.024 0.000 2.046 313 L HA -0.152 4.188 4.340 0.000 0.000 0.208 313 L C 2.281 179.145 176.870 -0.009 0.000 1.077 313 L CA 1.348 56.141 54.840 -0.079 0.000 0.747 313 L CB -0.471 41.470 42.059 -0.196 0.000 0.896 313 L HN 0.060 nan 8.230 nan 0.000 0.432 314 V N -1.020 118.973 119.914 0.131 0.000 2.287 314 V HA -0.321 3.799 4.120 0.000 0.000 0.248 314 V C 2.769 179.032 176.094 0.281 0.000 1.053 314 V CA 1.974 64.470 62.300 0.328 0.000 1.027 314 V CB -0.919 31.079 31.823 0.292 0.000 0.646 314 V HN 0.653 nan 8.190 nan 0.000 0.447 315 S N -0.642 115.157 115.700 0.165 0.000 2.356 315 S HA -0.246 4.224 4.470 0.000 0.000 0.223 315 S C 1.968 176.680 174.600 0.186 0.000 1.032 315 S CA 2.032 60.357 58.200 0.208 0.000 1.005 315 S CB -0.261 63.019 63.200 0.133 0.000 0.867 315 S HN 0.734 nan 8.310 nan 0.000 0.449 316 E N 0.388 120.631 120.200 0.071 0.000 2.110 316 E HA -0.111 4.239 4.350 0.000 0.000 0.193 316 E C 2.269 178.837 176.600 -0.053 0.000 0.988 316 E CA 1.081 57.485 56.400 0.008 0.000 0.804 316 E CB -0.022 29.655 29.700 -0.037 0.000 0.745 316 E HN 0.512 nan 8.360 nan 0.000 0.458 317 K N -0.459 119.853 120.400 -0.147 0.000 2.116 317 K HA -0.058 4.262 4.320 0.000 0.000 0.203 317 K C 1.238 177.620 176.600 -0.363 0.000 1.052 317 K CA 1.033 57.082 56.287 -0.397 0.000 0.952 317 K CB 0.184 32.199 32.500 -0.809 0.000 0.729 317 K HN 0.167 nan 8.250 nan 0.000 0.446 318 Y N -2.204 118.187 120.300 0.152 0.000 2.467 318 Y HA 0.147 4.697 4.550 0.000 0.000 0.259 318 Y C 0.301 176.354 175.900 0.255 0.000 1.084 318 Y CA -0.831 57.380 58.100 0.185 0.000 1.275 318 Y CB 0.584 39.171 38.460 0.210 0.000 1.208 318 Y HN 0.093 nan 8.280 nan 0.000 0.511 319 W N 3.215 124.609 121.300 0.157 0.000 2.278 319 W HA 0.248 4.908 4.660 0.000 0.000 0.317 319 W C 0.035 176.586 176.519 0.054 0.000 1.030 319 W CA -0.647 56.759 57.345 0.102 0.000 1.334 319 W CB 1.033 30.547 29.460 0.091 0.000 1.215 319 W HN -0.001 nan 8.180 nan 0.000 0.405 320 K N 2.771 122.951 120.400 -0.366 0.000 2.366 320 K HA 0.006 4.326 4.320 0.000 0.000 0.198 320 K C 0.517 176.893 176.600 -0.375 0.000 1.044 320 K CA 0.455 56.568 56.287 -0.291 0.000 0.973 320 K CB 0.395 32.750 32.500 -0.242 0.000 0.767 320 K HN 0.155 nan 8.250 nan 0.000 0.475 321 V N 1.289 120.756 119.914 -0.744 0.000 2.732 321 V HA 0.117 4.237 4.120 0.000 0.000 0.310 321 V C 0.102 176.092 176.094 -0.173 0.000 1.053 321 V CA -1.109 60.880 62.300 -0.519 0.000 0.957 321 V CB 1.572 32.970 31.823 -0.709 0.000 1.018 321 V HN 0.046 nan 8.190 nan 0.000 0.452 322 N N 2.866 121.533 118.700 -0.056 0.000 3.243 322 N HA 0.206 4.946 4.740 0.000 0.000 0.310 322 N C -0.481 175.095 175.510 0.110 0.000 1.313 322 N CA 0.112 53.190 53.050 0.046 0.000 1.204 322 N CB -0.523 37.973 38.487 0.015 0.000 1.483 322 N HN 0.737 nan 8.380 nan 0.000 0.553 323 K N 0.088 120.637 120.400 0.248 0.000 2.533 323 K HA 0.453 4.773 4.320 0.000 0.000 0.272 323 K C -2.807 174.024 176.600 0.386 0.000 0.985 323 K CA -2.010 54.450 56.287 0.288 0.000 0.876 323 K CB 1.376 34.063 32.500 0.311 0.000 1.452 323 K HN -0.007 nan 8.250 nan 0.000 0.439 324 P HA -0.060 nan 4.420 nan 0.000 0.264 324 P C -0.687 176.565 177.300 -0.081 0.000 1.183 324 P CA 0.233 63.379 63.100 0.076 0.000 0.763 324 P CB 0.389 32.124 31.700 0.058 0.000 0.807 325 M N 2.951 122.309 119.600 -0.403 0.000 2.219 325 M HA 0.061 4.541 4.480 0.000 0.000 0.353 325 M C -0.066 175.690 176.300 -0.906 0.000 1.304 325 M CA 0.541 55.134 55.300 -1.178 0.000 1.115 325 M CB 0.263 32.326 32.600 -0.894 0.000 1.664 325 M HN 0.296 nan 8.290 nan 0.000 0.459 326 E N 5.854 125.299 120.200 -1.259 0.000 2.109 326 E HA 0.458 4.808 4.350 0.000 0.000 0.278 326 E C -1.243 175.058 176.600 -0.498 0.000 0.954 326 E CA -0.322 55.711 56.400 -0.611 0.000 0.779 326 E CB 1.223 30.763 29.700 -0.266 0.000 1.093 326 E HN 0.645 nan 8.360 nan 0.000 0.401 327 L N 2.893 123.859 121.223 -0.429 0.000 2.323 327 L HA 0.594 4.934 4.340 0.000 0.000 0.265 327 L C -0.934 175.780 176.870 -0.260 0.000 1.012 327 L CA -1.129 53.606 54.840 -0.175 0.000 0.820 327 L CB 1.118 43.124 42.059 -0.088 0.000 1.334 327 L HN 0.519 nan 8.230 nan 0.000 0.427 328 Y N -0.124 120.463 120.300 0.478 0.000 2.545 328 Y HA 0.563 5.113 4.550 0.000 0.000 0.348 328 Y C -0.667 175.580 175.900 0.579 0.000 1.002 328 Y CA -0.857 57.475 58.100 0.388 0.000 1.039 328 Y CB 2.031 40.653 38.460 0.270 0.000 1.271 328 Y HN 0.408 nan 8.280 nan 0.000 0.467 329 Y N -0.432 120.110 120.300 0.403 0.000 2.581 329 Y HA 0.997 5.547 4.550 0.000 0.000 0.345 329 Y C -1.269 174.876 175.900 0.408 0.000 1.036 329 Y CA -1.833 56.498 58.100 0.385 0.000 1.042 329 Y CB 1.583 40.047 38.460 0.007 0.000 1.289 329 Y HN 0.735 nan 8.280 nan 0.000 0.471 330 A N 2.227 125.442 122.820 0.659 0.000 2.574 330 A HA 0.773 5.093 4.320 0.000 0.000 0.297 330 A C -3.321 174.494 177.584 0.385 0.000 1.062 330 A CA -2.133 50.163 52.037 0.432 0.000 0.686 330 A CB 1.434 20.578 19.000 0.239 0.000 1.285 330 A HN 0.523 nan 8.150 nan 0.000 0.403 331 P HA 0.213 nan 4.420 nan 0.000 0.265 331 P C -0.018 177.203 177.300 -0.132 0.000 1.193 331 P CA 0.500 63.456 63.100 -0.241 0.000 0.765 331 P CB 0.416 32.002 31.700 -0.188 0.000 0.823 332 T N 4.179 118.616 114.554 -0.195 0.000 2.919 332 T HA 0.175 4.525 4.350 0.000 0.000 0.302 332 T C 0.539 175.186 174.700 -0.089 0.000 1.031 332 T CA -0.148 61.895 62.100 -0.096 0.000 1.127 332 T CB 0.262 69.074 68.868 -0.092 0.000 0.952 332 T HN 0.197 nan 8.240 nan 0.000 0.540 333 K N 0.000 120.367 120.400 -0.055 0.000 2.780 333 K HA 0.000 4.320 4.320 0.000 0.000 0.191 333 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 333 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543