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_E DATA FIRST_RESID 223 DATA SEQUENCE ASEIELVFRP HPTLMEKDDS AQTRYIKTSG NATVDHLSKY LAVRLALEEL DATA SEQUENCE RXXXXXXXXX LDTASEKQYT IYIATASGQF TVLDGSFSLE LVSEKYWKVN DATA SEQUENCE KPMELYYAPT 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 0.000 177.577 177.584 -0.012 0.000 1.274 223 A CA 0.000 52.032 52.037 -0.007 0.000 0.836 223 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 224 S N 0.289 115.984 115.700 -0.008 0.000 2.580 224 S HA 0.248 4.718 4.470 0.000 0.000 0.266 224 S C 0.556 175.147 174.600 -0.015 0.000 1.354 224 S CA 0.088 58.282 58.200 -0.010 0.000 1.008 224 S CB 0.306 63.503 63.200 -0.005 0.000 0.898 224 S HN 0.631 nan 8.310 nan 0.000 0.555 225 E N 1.138 121.327 120.200 -0.019 0.000 2.415 225 E HA 0.129 4.480 4.350 0.000 0.000 0.262 225 E C -0.453 176.131 176.600 -0.027 0.000 1.038 225 E CA 0.204 56.587 56.400 -0.028 0.000 0.921 225 E CB 0.364 30.046 29.700 -0.029 0.000 0.950 225 E HN 0.368 nan 8.360 nan 0.000 0.438 226 I N 2.395 122.939 120.570 -0.043 0.000 2.474 226 I HA 0.243 4.413 4.170 0.000 0.000 0.294 226 I C 0.134 176.208 176.117 -0.072 0.000 1.005 226 I CA -0.445 60.825 61.300 -0.050 0.000 1.113 226 I CB 1.523 39.486 38.000 -0.063 0.000 1.289 226 I HN 0.478 nan 8.210 nan 0.000 0.436 227 E N 5.778 125.938 120.200 -0.066 0.000 2.202 227 E HA 0.749 5.099 4.350 0.000 0.000 0.272 227 E C -1.158 175.366 176.600 -0.127 0.000 0.951 227 E CA -0.799 55.557 56.400 -0.073 0.000 0.813 227 E CB 2.901 32.584 29.700 -0.028 0.000 1.151 227 E HN 0.451 nan 8.360 nan 0.000 0.398 228 L N -1.428 119.704 121.223 -0.152 0.000 2.568 228 L HA 0.682 5.022 4.340 0.000 0.000 0.257 228 L C -1.325 175.421 176.870 -0.207 0.000 1.024 228 L CA -1.108 53.578 54.840 -0.257 0.000 0.854 228 L CB 1.388 43.202 42.059 -0.410 0.000 1.460 228 L HN 0.326 nan 8.230 nan 0.000 0.409 229 V N 1.428 121.177 119.914 -0.276 0.000 2.459 229 V HA 0.627 4.747 4.120 0.000 0.000 0.295 229 V C -1.396 174.506 176.094 -0.319 0.000 1.029 229 V CA -0.209 61.929 62.300 -0.269 0.000 0.874 229 V CB 1.474 33.193 31.823 -0.174 0.000 0.985 229 V HN 0.641 nan 8.190 nan 0.000 0.438 230 F N 7.221 126.992 119.950 -0.299 0.000 2.361 230 F HA 0.650 5.177 4.527 0.000 0.000 0.364 230 F C 0.545 176.290 175.800 -0.092 0.000 1.117 230 F CA -0.627 57.282 58.000 -0.153 0.000 1.071 230 F CB 1.153 40.117 39.000 -0.060 0.000 1.188 230 F HN 0.460 nan 8.300 nan 0.000 0.464 231 R N 4.991 125.534 120.500 0.073 0.000 2.668 231 R HA 0.488 4.828 4.340 0.000 0.000 0.279 231 R C -2.592 173.595 176.300 -0.189 0.000 0.976 231 R CA -2.056 54.016 56.100 -0.048 0.000 0.978 231 R CB 1.116 31.301 30.300 -0.191 0.000 1.133 231 R HN 0.277 nan 8.270 nan 0.000 0.484 232 P HA -0.087 nan 4.420 nan 0.000 0.268 232 P C -0.653 176.502 177.300 -0.242 0.000 1.205 232 P CA 0.137 62.790 63.100 -0.744 0.000 0.771 232 P CB 0.361 31.841 31.700 -0.366 0.000 0.858 233 H N 5.335 124.196 119.070 -0.348 0.000 3.064 233 H HA -0.043 4.513 4.556 0.000 0.000 0.329 233 H C -1.295 173.815 175.328 -0.364 0.000 1.020 233 H CA -0.538 55.278 56.048 -0.386 0.000 1.402 233 H CB 0.315 29.776 29.762 -0.501 0.000 1.379 233 H HN 0.258 nan 8.280 nan 0.000 0.594 234 P HA -0.092 nan 4.420 nan 0.000 0.220 234 P C 1.060 178.256 177.300 -0.174 0.000 1.148 234 P CA 1.947 64.812 63.100 -0.392 0.000 0.803 234 P CB 0.311 31.676 31.700 -0.558 0.000 0.782 235 T N -5.903 108.652 114.554 0.002 0.000 2.969 235 T HA 0.213 4.563 4.350 0.000 0.000 0.258 235 T C 1.434 176.123 174.700 -0.018 0.000 0.962 235 T CA -0.122 61.982 62.100 0.006 0.000 0.903 235 T CB -0.807 68.055 68.868 -0.011 0.000 1.177 235 T HN -0.030 nan 8.240 nan 0.000 0.511 236 L N 0.720 121.918 121.223 -0.042 0.000 2.418 236 L HA 0.345 4.685 4.340 0.000 0.000 0.218 236 L C 0.674 177.489 176.870 -0.092 0.000 1.125 236 L CA 0.080 54.805 54.840 -0.191 0.000 0.835 236 L CB -0.253 41.535 42.059 -0.451 0.000 0.953 236 L HN 0.247 nan 8.230 nan 0.000 0.454 237 M N 0.733 120.302 119.600 -0.052 0.000 2.239 237 M HA 0.096 4.576 4.480 0.000 0.000 0.348 237 M C 0.096 176.384 176.300 -0.020 0.000 1.239 237 M CA 0.720 56.005 55.300 -0.024 0.000 1.114 237 M CB 0.194 32.782 32.600 -0.021 0.000 1.641 237 M HN 0.033 nan 8.290 nan 0.000 0.453 238 E N 1.012 121.206 120.200 -0.010 0.000 2.222 238 E HA 0.244 4.594 4.350 0.000 0.000 0.267 238 E C 0.499 177.099 176.600 -0.001 0.000 0.963 238 E CA -0.642 55.752 56.400 -0.011 0.000 0.837 238 E CB 1.704 31.395 29.700 -0.015 0.000 1.183 238 E HN 0.494 nan 8.360 nan 0.000 0.403 239 K N 0.689 121.087 120.400 -0.003 0.000 2.107 239 K HA -0.237 4.083 4.320 0.000 0.000 0.211 239 K C 0.534 177.138 176.600 0.007 0.000 1.049 239 K CA 1.868 58.156 56.287 0.001 0.000 0.927 239 K CB 0.098 32.597 32.500 -0.002 0.000 0.714 239 K HN 0.415 nan 8.250 nan 0.000 0.452 240 D N 0.517 120.920 120.400 0.005 0.000 2.340 240 D HA 0.014 4.654 4.640 0.000 0.000 0.217 240 D C -0.514 175.796 176.300 0.017 0.000 1.081 240 D CA 0.223 54.228 54.000 0.008 0.000 0.842 240 D CB 0.141 40.941 40.800 0.001 0.000 0.934 240 D HN 0.165 nan 8.370 nan 0.000 0.511 241 D N 0.733 121.149 120.400 0.026 0.000 2.350 241 D HA -0.010 4.630 4.640 0.000 0.000 0.249 241 D C 0.288 176.633 176.300 0.074 0.000 1.119 241 D CA 0.193 54.224 54.000 0.052 0.000 0.886 241 D CB 1.229 42.068 40.800 0.065 0.000 1.195 241 D HN -0.184 nan 8.370 nan 0.000 0.437 242 S N 0.958 116.714 115.700 0.093 0.000 2.516 242 S HA 0.312 4.782 4.470 0.000 0.000 0.282 242 S C 0.103 174.805 174.600 0.170 0.000 1.286 242 S CA -0.480 57.779 58.200 0.098 0.000 1.066 242 S CB 0.173 63.414 63.200 0.070 0.000 0.884 242 S HN 0.458 nan 8.310 nan 0.000 0.491 243 A N 4.898 127.803 122.820 0.142 0.000 2.795 243 A HA 0.324 4.644 4.320 0.000 0.000 0.282 243 A C 0.076 177.758 177.584 0.163 0.000 0.964 243 A CA -0.518 51.627 52.037 0.181 0.000 1.045 243 A CB -0.004 19.043 19.000 0.078 0.000 1.174 243 A HN 0.842 nan 8.150 nan 0.000 0.493 244 Q N 0.634 120.525 119.800 0.152 0.000 2.332 244 Q HA 0.287 4.627 4.340 0.000 0.000 0.263 244 Q C -0.477 175.596 176.000 0.122 0.000 0.979 244 Q CA 0.303 56.163 55.803 0.096 0.000 0.885 244 Q CB 0.542 29.301 28.738 0.035 0.000 1.218 244 Q HN 0.369 nan 8.270 nan 0.000 0.405 245 T N 5.189 119.782 114.554 0.065 0.000 2.794 245 T HA 0.325 4.675 4.350 0.000 0.000 0.296 245 T C -0.397 174.195 174.700 -0.181 0.000 0.949 245 T CA -0.240 61.837 62.100 -0.037 0.000 1.101 245 T CB 0.395 69.214 68.868 -0.081 0.000 0.905 245 T HN 0.487 nan 8.240 nan 0.000 0.516 246 R N 2.177 122.538 120.500 -0.233 0.000 2.778 246 R HA 0.480 4.820 4.340 0.000 0.000 0.277 246 R C -1.391 174.671 176.300 -0.397 0.000 0.977 246 R CA -0.832 55.162 56.100 -0.176 0.000 0.950 246 R CB 1.667 32.005 30.300 0.063 0.000 1.165 246 R HN 0.569 nan 8.270 nan 0.000 0.474 247 Y N 2.555 122.909 120.300 0.090 0.000 2.332 247 Y HA 0.422 4.972 4.550 0.000 0.000 0.326 247 Y C 0.185 176.082 175.900 -0.004 0.000 0.978 247 Y CA -0.865 57.252 58.100 0.028 0.000 1.205 247 Y CB 1.185 39.656 38.460 0.019 0.000 1.131 247 Y HN 0.496 nan 8.280 nan 0.000 0.462 248 I N -0.282 120.311 120.570 0.039 0.000 3.042 248 I HA 0.791 4.961 4.170 0.000 0.000 0.310 248 I C -1.373 174.695 176.117 -0.081 0.000 1.117 248 I CA -1.279 59.978 61.300 -0.071 0.000 1.003 248 I CB 2.830 40.675 38.000 -0.259 0.000 1.228 248 I HN 0.403 nan 8.210 nan 0.000 0.443 249 K N 1.901 122.242 120.400 -0.097 0.000 2.468 249 K HA 0.714 5.034 4.320 0.000 0.000 0.252 249 K C -1.334 175.204 176.600 -0.104 0.000 0.932 249 K CA -0.267 55.970 56.287 -0.084 0.000 0.794 249 K CB 2.308 34.780 32.500 -0.047 0.000 1.241 249 K HN 0.961 nan 8.250 nan 0.000 0.428 250 T N 0.214 114.709 114.554 -0.099 0.000 2.718 250 T HA 0.272 4.622 4.350 0.000 0.000 0.306 250 T C -1.287 173.365 174.700 -0.079 0.000 1.485 250 T CA -0.555 61.488 62.100 -0.096 0.000 0.997 250 T CB 0.928 69.722 68.868 -0.123 0.000 1.504 250 T HN 0.702 nan 8.240 nan 0.000 0.497 251 S N 0.282 115.935 115.700 -0.079 0.000 2.576 251 S HA 0.401 4.871 4.470 0.000 0.000 0.276 251 S C 1.640 176.202 174.600 -0.064 0.000 1.339 251 S CA 0.126 58.287 58.200 -0.065 0.000 1.039 251 S CB 0.826 63.987 63.200 -0.065 0.000 0.902 251 S HN 1.141 nan 8.310 nan 0.000 0.516 252 G N 1.523 110.298 108.800 -0.042 0.000 2.535 252 G HA2 -0.174 3.786 3.960 0.000 0.000 0.218 252 G HA3 -0.174 3.786 3.960 0.000 0.000 0.218 252 G C 0.969 175.855 174.900 -0.023 0.000 1.122 252 G CA 0.508 45.592 45.100 -0.028 0.000 0.769 252 G HN 0.820 nan 8.290 nan 0.000 0.549 253 N N 0.873 119.549 118.700 -0.040 0.000 2.331 253 N HA 0.176 4.916 4.740 0.000 0.000 0.180 253 N C 1.326 176.793 175.510 -0.071 0.000 1.019 253 N CA 0.535 53.561 53.050 -0.041 0.000 0.881 253 N CB -0.035 38.421 38.487 -0.052 0.000 0.972 253 N HN 0.341 nan 8.380 nan 0.000 0.435 254 A N 0.957 123.700 122.820 -0.129 0.000 2.531 254 A HA 0.245 4.566 4.320 0.000 0.000 0.236 254 A C 0.880 178.470 177.584 0.009 0.000 1.062 254 A CA 0.040 51.950 52.037 -0.211 0.000 0.760 254 A CB -0.130 18.760 19.000 -0.183 0.000 0.995 254 A HN 0.349 nan 8.150 nan 0.000 0.501 255 T N -0.771 113.921 114.554 0.229 0.000 2.912 255 T HA 0.406 4.756 4.350 0.000 0.000 0.280 255 T C 1.129 175.961 174.700 0.220 0.000 0.989 255 T CA -0.132 62.127 62.100 0.265 0.000 0.995 255 T CB 0.924 69.965 68.868 0.289 0.000 1.077 255 T HN 0.455 nan 8.240 nan 0.000 0.531 256 V N 1.079 121.085 119.914 0.153 0.000 2.392 256 V HA -0.141 3.979 4.120 0.000 0.000 0.249 256 V C 2.450 178.609 176.094 0.107 0.000 1.059 256 V CA 2.066 64.435 62.300 0.115 0.000 1.051 256 V CB -0.872 30.983 31.823 0.054 0.000 0.658 256 V HN 0.863 nan 8.190 nan 0.000 0.455 257 D N -0.879 119.556 120.400 0.058 0.000 2.144 257 D HA -0.150 4.490 4.640 0.000 0.000 0.199 257 D C 2.059 178.353 176.300 -0.010 0.000 0.984 257 D CA 1.367 55.362 54.000 -0.008 0.000 0.834 257 D CB -0.264 40.485 40.800 -0.084 0.000 0.955 257 D HN 0.597 nan 8.370 nan 0.000 0.465 258 H N 0.021 119.127 119.070 0.059 0.000 2.352 258 H HA -0.019 4.537 4.556 0.000 0.000 0.299 258 H C 2.210 177.603 175.328 0.108 0.000 1.097 258 H CA 0.900 56.988 56.048 0.068 0.000 1.311 258 H CB -0.123 29.668 29.762 0.048 0.000 1.377 258 H HN 0.098 nan 8.280 nan 0.000 0.504 259 L N -0.800 120.573 121.223 0.251 0.000 2.093 259 L HA -0.179 4.161 4.340 0.000 0.000 0.208 259 L C 2.624 179.632 176.870 0.230 0.000 1.085 259 L CA 1.297 56.315 54.840 0.296 0.000 0.755 259 L CB -0.518 41.770 42.059 0.382 0.000 0.904 259 L HN 0.279 nan 8.230 nan 0.000 0.435 260 S N 0.150 115.942 115.700 0.153 0.000 2.368 260 S HA -0.248 4.222 4.470 0.000 0.000 0.225 260 S C 2.091 176.726 174.600 0.059 0.000 1.030 260 S CA 1.652 59.901 58.200 0.082 0.000 0.999 260 S CB -0.045 63.215 63.200 0.101 0.000 0.844 260 S HN 0.320 nan 8.310 nan 0.000 0.459 261 K N -0.655 119.786 120.400 0.067 0.000 2.057 261 K HA -0.154 4.166 4.320 0.000 0.000 0.206 261 K C 2.074 178.694 176.600 0.033 0.000 1.050 261 K CA 1.559 57.873 56.287 0.044 0.000 0.935 261 K CB -0.509 32.005 32.500 0.024 0.000 0.715 261 K HN 0.601 nan 8.250 nan 0.000 0.439 262 Y N 1.513 121.792 120.300 -0.035 0.000 2.081 262 Y HA -0.277 4.273 4.550 0.000 0.000 0.280 262 Y C 1.660 177.455 175.900 -0.175 0.000 1.163 262 Y CA 1.819 59.880 58.100 -0.065 0.000 1.135 262 Y CB -0.364 38.081 38.460 -0.025 0.000 0.970 262 Y HN 0.007 nan 8.280 nan 0.000 0.498 263 L N 0.182 121.105 121.223 -0.499 0.000 2.081 263 L HA -0.291 4.049 4.340 0.000 0.000 0.212 263 L C 2.836 179.353 176.870 -0.589 0.000 1.080 263 L CA 1.308 55.611 54.840 -0.895 0.000 0.754 263 L CB -1.031 40.215 42.059 -1.356 0.000 0.893 263 L HN 0.468 nan 8.230 nan 0.000 0.433 264 A N -0.568 122.123 122.820 -0.215 0.000 1.897 264 A HA -0.103 4.217 4.320 0.000 0.000 0.215 264 A C 2.316 179.834 177.584 -0.110 0.000 1.181 264 A CA 1.435 53.471 52.037 -0.001 0.000 0.620 264 A CB -0.690 18.354 19.000 0.074 0.000 0.821 264 A HN 0.170 nan 8.150 nan 0.000 0.443 265 V N 0.139 119.959 119.914 -0.156 0.000 2.343 265 V HA -0.210 3.910 4.120 0.000 0.000 0.247 265 V C 2.688 178.662 176.094 -0.200 0.000 1.051 265 V CA 2.303 64.521 62.300 -0.136 0.000 1.036 265 V CB -0.769 31.003 31.823 -0.084 0.000 0.654 265 V HN 0.590 nan 8.190 nan 0.000 0.451 266 R N 0.203 120.471 120.500 -0.387 0.000 2.115 266 R HA -0.089 4.251 4.340 0.000 0.000 0.230 266 R C 1.916 178.062 176.300 -0.258 0.000 1.111 266 R CA 1.472 57.337 56.100 -0.391 0.000 0.976 266 R CB -0.900 28.953 30.300 -0.744 0.000 0.870 266 R HN 0.443 nan 8.270 nan 0.000 0.445 267 L N 0.031 121.106 121.223 -0.247 0.000 2.072 267 L HA 0.132 4.472 4.340 0.000 0.000 0.205 267 L C 2.039 178.858 176.870 -0.086 0.000 1.079 267 L CA 2.005 56.762 54.840 -0.138 0.000 0.752 267 L CB -0.962 41.051 42.059 -0.077 0.000 0.906 267 L HN 0.208 nan 8.230 nan 0.000 0.436 268 A N -0.097 122.674 122.820 -0.083 0.000 1.873 268 A HA -0.233 4.087 4.320 0.000 0.000 0.218 268 A C 2.253 179.806 177.584 -0.050 0.000 1.193 268 A CA 2.310 54.314 52.037 -0.055 0.000 0.629 268 A CB -1.062 17.908 19.000 -0.051 0.000 0.826 268 A HN 0.504 nan 8.150 nan 0.000 0.447 269 L N -0.678 120.508 121.223 -0.061 0.000 1.989 269 L HA -0.248 4.092 4.340 0.000 0.000 0.211 269 L C 2.585 179.432 176.870 -0.039 0.000 1.071 269 L CA 1.921 56.734 54.840 -0.046 0.000 0.749 269 L CB -0.939 41.091 42.059 -0.048 0.000 0.890 269 L HN 0.493 nan 8.230 nan 0.000 0.431 270 E N 0.049 120.220 120.200 -0.049 0.000 2.273 270 E HA -0.243 4.107 4.350 0.000 0.000 0.198 270 E C 1.772 178.356 176.600 -0.026 0.000 1.002 270 E CA 1.187 57.566 56.400 -0.036 0.000 0.828 270 E CB -0.080 29.594 29.700 -0.044 0.000 0.747 270 E HN 0.608 nan 8.360 nan 0.000 0.491 271 E N 0.180 120.364 120.200 -0.028 0.000 2.452 271 E HA -0.002 4.348 4.350 0.000 0.000 0.197 271 E C 0.669 177.259 176.600 -0.017 0.000 1.022 271 E CA 0.060 56.448 56.400 -0.020 0.000 0.890 271 E CB 0.309 29.996 29.700 -0.021 0.000 0.918 271 E HN 0.133 nan 8.360 nan 0.000 0.496 272 L N -1.402 119.809 121.223 -0.019 0.000 2.999 272 L HA 0.535 4.875 4.340 0.000 0.000 0.263 272 L C -0.317 176.545 176.870 -0.013 0.000 1.320 272 L CA -0.436 54.396 54.840 -0.015 0.000 0.913 272 L CB 0.428 42.478 42.059 -0.015 0.000 1.296 272 L HN -0.169 nan 8.230 nan 0.000 0.546 284 D N 0.817 121.211 120.400 -0.010 0.000 2.310 284 D HA -0.072 4.568 4.640 0.000 0.000 0.212 284 D C 1.645 177.937 176.300 -0.013 0.000 0.965 284 D CA 1.854 55.848 54.000 -0.009 0.000 0.879 284 D CB 0.256 41.051 40.800 -0.008 0.000 0.921 284 D HN 0.472 nan 8.370 nan 0.000 0.510 285 T N -1.839 112.706 114.554 -0.016 0.000 3.287 285 T HA 0.555 4.905 4.350 0.000 0.000 0.253 285 T C 0.354 175.041 174.700 -0.022 0.000 0.975 285 T CA -0.671 61.417 62.100 -0.020 0.000 0.912 285 T CB 0.280 69.135 68.868 -0.021 0.000 1.071 285 T HN 0.003 nan 8.240 nan 0.000 0.578 286 A N 0.818 123.626 122.820 -0.019 0.000 2.317 286 A HA 0.798 5.118 4.320 0.000 0.000 0.327 286 A C 0.054 177.629 177.584 -0.015 0.000 1.178 286 A CA -0.759 51.268 52.037 -0.018 0.000 0.817 286 A CB 1.434 20.422 19.000 -0.020 0.000 1.189 286 A HN 0.400 nan 8.150 nan 0.000 0.489 287 S N 0.313 116.006 115.700 -0.012 0.000 2.546 287 S HA 0.385 4.855 4.470 0.000 0.000 0.274 287 S C 0.781 175.380 174.600 -0.002 0.000 1.121 287 S CA -0.096 58.094 58.200 -0.016 0.000 0.887 287 S CB 1.233 64.416 63.200 -0.028 0.000 1.094 287 S HN 0.797 nan 8.310 nan 0.000 0.474 288 E N 2.878 123.069 120.200 -0.015 0.000 2.401 288 E HA -0.116 4.234 4.350 0.000 0.000 0.199 288 E C 0.667 177.266 176.600 -0.001 0.000 1.023 288 E CA 0.953 57.350 56.400 -0.005 0.000 0.859 288 E CB -0.188 29.485 29.700 -0.045 0.000 0.780 288 E HN 0.630 nan 8.360 nan 0.000 0.523 289 K N 0.315 120.702 120.400 -0.021 0.000 2.459 289 K HA 0.028 4.348 4.320 0.000 0.000 0.193 289 K C 1.902 178.468 176.600 -0.057 0.000 1.030 289 K CA 0.411 56.676 56.287 -0.037 0.000 1.026 289 K CB 0.165 32.638 32.500 -0.045 0.000 0.809 289 K HN 0.118 nan 8.250 nan 0.000 0.504 290 Q N -0.723 119.043 119.800 -0.057 0.000 2.389 290 Q HA 0.018 4.358 4.340 0.000 0.000 0.204 290 Q C -0.495 175.279 176.000 -0.377 0.000 0.944 290 Q CA 0.784 56.474 55.803 -0.188 0.000 0.908 290 Q CB 0.339 28.976 28.738 -0.168 0.000 1.002 290 Q HN 0.199 nan 8.270 nan 0.000 0.493 291 Y N -1.137 119.140 120.300 -0.040 0.000 2.477 291 Y HA 0.341 4.891 4.550 0.000 0.000 0.347 291 Y C -0.340 175.558 175.900 -0.003 0.000 0.981 291 Y CA -0.972 57.123 58.100 -0.009 0.000 1.033 291 Y CB 2.243 40.673 38.460 -0.050 0.000 1.245 291 Y HN -0.307 nan 8.280 nan 0.000 0.455 292 T N 4.758 119.424 114.554 0.186 0.000 2.829 292 T HA 0.543 4.893 4.350 0.000 0.000 0.282 292 T C -0.602 174.110 174.700 0.020 0.000 0.990 292 T CA -0.490 61.616 62.100 0.010 0.000 1.028 292 T CB 0.486 69.303 68.868 -0.085 0.000 0.951 292 T HN 0.207 nan 8.240 nan 0.000 0.460 293 I N 3.383 123.877 120.570 -0.127 0.000 2.441 293 I HA 0.467 4.637 4.170 0.000 0.000 0.295 293 I C -0.777 175.250 176.117 -0.151 0.000 0.994 293 I CA -1.121 60.228 61.300 0.082 0.000 1.144 293 I CB 1.173 39.296 38.000 0.205 0.000 1.314 293 I HN 0.625 nan 8.210 nan 0.000 0.445 294 Y N 5.416 125.914 120.300 0.330 0.000 2.570 294 Y HA 0.684 5.234 4.550 0.000 0.000 0.345 294 Y C -0.107 176.006 175.900 0.354 0.000 1.014 294 Y CA -0.962 57.335 58.100 0.328 0.000 1.063 294 Y CB 2.433 41.157 38.460 0.440 0.000 1.272 294 Y HN 0.422 nan 8.280 nan 0.000 0.477 295 I N 1.117 121.952 120.570 0.442 0.000 2.730 295 I HA 0.816 4.986 4.170 0.000 0.000 0.298 295 I C -0.806 175.479 176.117 0.281 0.000 1.089 295 I CA -0.926 60.603 61.300 0.382 0.000 1.041 295 I CB 1.524 39.650 38.000 0.210 0.000 1.235 295 I HN 0.809 nan 8.210 nan 0.000 0.423 296 A N 3.975 126.909 122.820 0.191 0.000 2.371 296 A HA 0.601 4.921 4.320 0.000 0.000 0.257 296 A C 0.061 177.620 177.584 -0.041 0.000 1.089 296 A CA 0.124 52.006 52.037 -0.257 0.000 0.794 296 A CB 0.338 19.143 19.000 -0.324 0.000 1.029 296 A HN 0.741 nan 8.150 nan 0.000 0.488 297 T N -1.854 112.624 114.554 -0.127 0.000 2.949 297 T HA 0.607 4.957 4.350 0.000 0.000 0.287 297 T C 1.014 175.683 174.700 -0.053 0.000 1.034 297 T CA -0.032 62.062 62.100 -0.011 0.000 1.018 297 T CB 1.456 70.343 68.868 0.032 0.000 1.135 297 T HN 1.224 nan 8.240 nan 0.000 0.532 298 A N 0.766 123.570 122.820 -0.026 0.000 2.067 298 A HA 0.074 4.394 4.320 0.000 0.000 0.219 298 A C 2.283 179.843 177.584 -0.040 0.000 1.158 298 A CA 1.453 53.466 52.037 -0.041 0.000 0.661 298 A CB -1.182 17.795 19.000 -0.038 0.000 0.801 298 A HN 1.089 nan 8.150 nan 0.000 0.452 299 S N -1.968 113.713 115.700 -0.031 0.000 2.603 299 S HA 0.371 4.841 4.470 0.000 0.000 0.220 299 S C 1.382 175.957 174.600 -0.042 0.000 0.967 299 S CA 0.837 59.022 58.200 -0.025 0.000 0.920 299 S CB -0.207 62.990 63.200 -0.005 0.000 0.773 299 S HN 1.790 nan 8.310 nan 0.000 0.529 300 G N 0.206 108.954 108.800 -0.086 0.000 2.141 300 G HA2 -0.238 3.723 3.960 0.000 0.000 0.242 300 G HA3 -0.238 3.723 3.960 0.000 0.000 0.242 300 G C -0.174 174.626 174.900 -0.167 0.000 0.982 300 G CA -0.069 44.952 45.100 -0.132 0.000 0.662 300 G HN 0.539 nan 8.290 nan 0.000 0.527 301 Q N -1.027 118.694 119.800 -0.132 0.000 2.260 301 Q HA 0.716 5.056 4.340 0.000 0.000 0.238 301 Q C -0.295 175.575 176.000 -0.216 0.000 0.948 301 Q CA -0.256 55.512 55.803 -0.058 0.000 0.895 301 Q CB 0.616 29.378 28.738 0.041 0.000 1.218 301 Q HN 0.234 nan 8.270 nan 0.000 0.470 302 F N 0.875 120.861 119.950 0.059 0.000 2.308 302 F HA 0.269 4.796 4.527 0.000 0.000 0.370 302 F C 0.095 176.048 175.800 0.254 0.000 1.100 302 F CA -0.767 57.297 58.000 0.105 0.000 1.108 302 F CB 0.971 39.951 39.000 -0.033 0.000 1.293 302 F HN 0.323 nan 8.300 nan 0.000 0.478 303 T N 0.505 115.259 114.554 0.333 0.000 2.806 303 T HA 0.522 4.872 4.350 0.000 0.000 0.290 303 T C -0.082 174.753 174.700 0.224 0.000 0.966 303 T CA -0.825 61.431 62.100 0.259 0.000 1.060 303 T CB 1.093 70.074 68.868 0.188 0.000 0.927 303 T HN 0.173 nan 8.240 nan 0.000 0.485 304 V N 4.919 124.908 119.914 0.126 0.000 2.529 304 V HA 0.155 4.275 4.120 0.000 0.000 0.292 304 V C 0.595 176.608 176.094 -0.135 0.000 1.028 304 V CA -0.331 61.890 62.300 -0.132 0.000 1.074 304 V CB -0.046 31.680 31.823 -0.161 0.000 0.958 304 V HN 0.775 nan 8.190 nan 0.000 0.481 305 L N 4.220 125.329 121.223 -0.190 0.000 2.292 305 L HA 0.361 4.701 4.340 0.000 0.000 0.284 305 L C 0.592 177.260 176.870 -0.337 0.000 1.065 305 L CA -0.482 54.233 54.840 -0.208 0.000 0.806 305 L CB 0.951 42.939 42.059 -0.119 0.000 1.175 305 L HN 0.605 nan 8.230 nan 0.000 0.431 306 D N 2.472 122.454 120.400 -0.697 0.000 2.493 306 D HA -0.044 4.596 4.640 0.000 0.000 0.240 306 D C 1.213 177.164 176.300 -0.583 0.000 1.142 306 D CA 0.491 53.982 54.000 -0.848 0.000 0.872 306 D CB 1.852 41.680 40.800 -1.621 0.000 1.173 306 D HN 0.706 nan 8.370 nan 0.000 0.467 307 G N 2.515 111.132 108.800 -0.305 0.000 2.462 307 G HA2 -0.274 3.686 3.960 0.000 0.000 0.220 307 G HA3 -0.274 3.686 3.960 0.000 0.000 0.220 307 G C 1.435 176.281 174.900 -0.090 0.000 1.121 307 G CA 1.161 46.172 45.100 -0.149 0.000 0.758 307 G HN 0.567 nan 8.290 nan 0.000 0.559 308 S N -0.332 115.288 115.700 -0.133 0.000 2.527 308 S HA 0.250 4.720 4.470 0.000 0.000 0.222 308 S C 0.612 175.336 174.600 0.208 0.000 0.985 308 S CA -0.539 57.676 58.200 0.025 0.000 0.921 308 S CB -0.199 63.020 63.200 0.032 0.000 0.772 308 S HN -0.020 nan 8.310 nan 0.000 0.529 309 F N 4.419 124.401 119.950 0.052 0.000 2.578 309 F HA 0.356 4.883 4.527 0.000 0.000 0.376 309 F C 1.407 177.246 175.800 0.065 0.000 1.085 309 F CA -1.476 56.562 58.000 0.065 0.000 1.260 309 F CB -0.167 38.872 39.000 0.065 0.000 1.095 309 F HN 0.237 nan 8.300 nan 0.000 0.573 310 S N 3.902 119.749 115.700 0.245 0.000 2.593 310 S HA 0.277 4.747 4.470 0.000 0.000 0.269 310 S C 1.210 175.881 174.600 0.120 0.000 1.334 310 S CA -0.847 57.438 58.200 0.141 0.000 1.015 310 S CB 0.746 63.997 63.200 0.084 0.000 0.912 310 S HN 0.581 nan 8.310 nan 0.000 0.541 311 L N 0.606 121.869 121.223 0.067 0.000 2.131 311 L HA -0.088 4.252 4.340 0.000 0.000 0.210 311 L C 2.881 179.772 176.870 0.035 0.000 1.092 311 L CA 1.698 56.557 54.840 0.032 0.000 0.759 311 L CB -0.730 41.315 42.059 -0.023 0.000 0.903 311 L HN 0.901 nan 8.230 nan 0.000 0.435 312 E N 1.000 121.218 120.200 0.030 0.000 2.051 312 E HA -0.272 4.078 4.350 0.000 0.000 0.192 312 E C 2.358 178.980 176.600 0.038 0.000 0.991 312 E CA 1.279 57.696 56.400 0.029 0.000 0.799 312 E CB -0.046 29.664 29.700 0.016 0.000 0.748 312 E HN 0.469 nan 8.360 nan 0.000 0.449 313 L N 0.471 121.713 121.223 0.032 0.000 2.046 313 L HA -0.170 4.170 4.340 0.000 0.000 0.208 313 L C 2.338 179.248 176.870 0.067 0.000 1.077 313 L CA 1.100 55.939 54.840 -0.002 0.000 0.747 313 L CB -0.181 41.833 42.059 -0.076 0.000 0.896 313 L HN 0.047 nan 8.230 nan 0.000 0.432 314 V N -0.500 119.498 119.914 0.140 0.000 2.332 314 V HA -0.311 3.810 4.120 0.000 0.000 0.248 314 V C 2.795 179.050 176.094 0.269 0.000 1.055 314 V CA 1.958 64.420 62.300 0.270 0.000 1.038 314 V CB -0.702 31.221 31.823 0.166 0.000 0.651 314 V HN 0.649 nan 8.190 nan 0.000 0.450 315 S N -0.452 115.351 115.700 0.173 0.000 2.359 315 S HA -0.266 4.204 4.470 0.000 0.000 0.224 315 S C 1.955 176.675 174.600 0.201 0.000 1.035 315 S CA 2.236 60.568 58.200 0.219 0.000 1.018 315 S CB -0.209 63.079 63.200 0.146 0.000 0.876 315 S HN 0.760 nan 8.310 nan 0.000 0.448 316 E N 0.024 120.286 120.200 0.103 0.000 2.051 316 E HA -0.015 4.335 4.350 0.000 0.000 0.189 316 E C 2.194 178.782 176.600 -0.019 0.000 0.979 316 E CA 0.826 57.246 56.400 0.034 0.000 0.803 316 E CB 0.021 29.720 29.700 -0.003 0.000 0.761 316 E HN 0.334 nan 8.360 nan 0.000 0.451 317 K N -0.262 120.101 120.400 -0.062 0.000 2.314 317 K HA 0.011 4.331 4.320 0.000 0.000 0.198 317 K C 1.109 177.476 176.600 -0.389 0.000 1.045 317 K CA 0.917 57.034 56.287 -0.283 0.000 0.988 317 K CB 0.269 32.492 32.500 -0.461 0.000 0.783 317 K HN 0.250 nan 8.250 nan 0.000 0.484 318 Y N -2.116 118.230 120.300 0.076 0.000 2.652 318 Y HA 0.101 4.651 4.550 0.000 0.000 0.275 318 Y C 2.116 178.145 175.900 0.214 0.000 1.133 318 Y CA -0.618 57.560 58.100 0.130 0.000 1.246 318 Y CB 0.045 38.598 38.460 0.156 0.000 1.334 318 Y HN 0.078 nan 8.280 nan 0.000 0.493 319 W N 2.047 123.433 121.300 0.144 0.000 2.587 319 W HA -0.023 4.637 4.660 0.000 0.000 0.307 319 W C 0.289 176.832 176.519 0.040 0.000 1.138 319 W CA 1.393 58.788 57.345 0.084 0.000 1.450 319 W CB 0.181 29.677 29.460 0.059 0.000 1.149 319 W HN -0.083 nan 8.180 nan 0.000 0.512 320 K N -0.111 120.223 120.400 -0.110 0.000 3.281 320 K HA -0.191 4.129 4.320 0.000 0.000 0.295 320 K C -0.695 175.656 176.600 -0.415 0.000 1.233 320 K CA 0.496 56.649 56.287 -0.223 0.000 0.866 320 K CB -2.144 30.256 32.500 -0.167 0.000 1.265 320 K HN 0.016 nan 8.250 nan 0.000 0.482 321 V N 0.987 120.467 119.914 -0.723 0.000 2.735 321 V HA 0.200 4.320 4.120 0.000 0.000 0.310 321 V C 0.223 176.192 176.094 -0.209 0.000 1.061 321 V CA -0.947 60.996 62.300 -0.595 0.000 0.913 321 V CB 1.855 33.086 31.823 -0.986 0.000 1.005 321 V HN 0.162 nan 8.190 nan 0.000 0.428 322 N N 3.972 122.626 118.700 -0.077 0.000 3.254 322 N HA 0.222 4.962 4.740 0.000 0.000 0.308 322 N C -0.383 175.183 175.510 0.095 0.000 1.281 322 N CA 0.254 53.323 53.050 0.033 0.000 1.212 322 N CB -0.360 38.131 38.487 0.006 0.000 1.478 322 N HN 0.677 nan 8.380 nan 0.000 0.548 323 K N 0.106 120.642 120.400 0.227 0.000 2.522 323 K HA 0.457 4.777 4.320 0.000 0.000 0.275 323 K C -2.809 174.016 176.600 0.375 0.000 1.006 323 K CA -1.986 54.464 56.287 0.271 0.000 0.890 323 K CB 1.490 34.166 32.500 0.294 0.000 1.475 323 K HN 0.006 nan 8.250 nan 0.000 0.441 324 P HA 0.012 nan 4.420 nan 0.000 0.265 324 P C -0.377 176.818 177.300 -0.175 0.000 1.193 324 P CA 0.420 63.541 63.100 0.035 0.000 0.765 324 P CB 0.389 32.094 31.700 0.009 0.000 0.823 325 M N 2.390 121.653 119.600 -0.562 0.000 2.249 325 M HA 0.008 4.488 4.480 0.000 0.000 0.340 325 M C 0.523 176.142 176.300 -1.134 0.000 1.166 325 M CA 1.132 55.564 55.300 -1.447 0.000 1.115 325 M CB 0.144 32.161 32.600 -0.971 0.000 1.606 325 M HN 0.344 nan 8.290 nan 0.000 0.448 326 E N 3.922 123.213 120.200 -1.514 0.000 2.114 326 E HA 0.498 4.848 4.350 0.000 0.000 0.266 326 E C -1.207 175.033 176.600 -0.601 0.000 0.896 326 E CA -0.296 55.635 56.400 -0.781 0.000 0.750 326 E CB 1.403 30.855 29.700 -0.413 0.000 1.121 326 E HN 0.516 nan 8.360 nan 0.000 0.413 327 L N 2.766 123.628 121.223 -0.602 0.000 2.319 327 L HA 0.579 4.919 4.340 0.000 0.000 0.267 327 L C -0.856 175.851 176.870 -0.271 0.000 1.011 327 L CA -1.118 53.502 54.840 -0.368 0.000 0.818 327 L CB 1.001 42.696 42.059 -0.606 0.000 1.316 327 L HN 0.486 nan 8.230 nan 0.000 0.432 328 Y N -0.003 120.508 120.300 0.352 0.000 2.524 328 Y HA 0.566 5.116 4.550 0.000 0.000 0.344 328 Y C -0.569 175.710 175.900 0.631 0.000 1.012 328 Y CA -0.822 57.512 58.100 0.390 0.000 1.068 328 Y CB 1.846 40.415 38.460 0.181 0.000 1.249 328 Y HN 0.389 nan 8.280 nan 0.000 0.468 329 Y N -0.559 120.064 120.300 0.538 0.000 2.553 329 Y HA 0.976 5.526 4.550 0.000 0.000 0.347 329 Y C -1.327 174.822 175.900 0.415 0.000 1.019 329 Y CA -1.919 56.431 58.100 0.417 0.000 1.032 329 Y CB 1.479 39.911 38.460 -0.045 0.000 1.284 329 Y HN 0.715 nan 8.280 nan 0.000 0.466 330 A N 2.790 125.986 122.820 0.626 0.000 2.486 330 A HA 0.787 5.107 4.320 0.000 0.000 0.300 330 A C -3.286 174.520 177.584 0.370 0.000 1.048 330 A CA -2.189 50.085 52.037 0.395 0.000 0.696 330 A CB 1.489 20.604 19.000 0.191 0.000 1.278 330 A HN 0.533 nan 8.150 nan 0.000 0.405 331 P HA 0.232 nan 4.420 nan 0.000 0.265 331 P C 0.234 177.453 177.300 -0.136 0.000 1.193 331 P CA 0.510 63.470 63.100 -0.234 0.000 0.765 331 P CB 0.616 32.205 31.700 -0.184 0.000 0.823 332 T N 0.000 114.436 114.554 -0.197 0.000 3.816 332 T HA 0.000 4.350 4.350 0.000 0.000 0.228 332 T CA 0.000 62.036 62.100 -0.106 0.000 1.349 332 T CB 0.000 68.808 68.868 -0.099 0.000 0.612 332 T HN 0.000 nan 8.240 nan 0.000 0.658