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_K DATA FIRST_RESID 223 DATA SEQUENCE ASEIELVFRP HPTLMEKDDS AQTRYIKTSG NATVDHLSKY LAVRLALEEL DATA SEQUENCE RSXXXXXXXX XXXASEKQYT 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 0.000 177.571 177.584 -0.022 0.000 1.274 223 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 223 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 224 S N -1.127 114.557 115.700 -0.027 0.000 2.704 224 S HA 0.684 5.156 4.470 0.004 0.000 0.296 224 S C -1.227 173.350 174.600 -0.038 0.000 1.138 224 S CA -0.269 57.914 58.200 -0.028 0.000 0.875 224 S CB 1.742 64.928 63.200 -0.023 0.000 1.151 224 S HN 0.719 nan 8.310 nan 0.000 0.500 225 E N 1.098 121.274 120.200 -0.039 0.000 2.171 225 E HA 0.588 4.941 4.350 0.004 0.000 0.271 225 E C -1.327 175.240 176.600 -0.055 0.000 0.916 225 E CA -0.438 55.932 56.400 -0.050 0.000 0.774 225 E CB 1.067 30.741 29.700 -0.044 0.000 1.128 225 E HN 0.503 nan 8.360 nan 0.000 0.403 226 I N 3.060 123.585 120.570 -0.076 0.000 2.509 226 I HA 0.291 4.463 4.170 0.004 0.000 0.293 226 I C -0.299 175.749 176.117 -0.116 0.000 1.020 226 I CA -0.658 60.588 61.300 -0.091 0.000 1.088 226 I CB 1.990 39.928 38.000 -0.103 0.000 1.267 226 I HN 0.416 nan 8.210 nan 0.000 0.430 227 E N 6.098 126.229 120.200 -0.115 0.000 2.207 227 E HA 0.736 5.088 4.350 0.004 0.000 0.270 227 E C -1.400 175.088 176.600 -0.187 0.000 0.927 227 E CA -0.818 55.508 56.400 -0.124 0.000 0.799 227 E CB 2.749 32.406 29.700 -0.071 0.000 1.172 227 E HN 0.383 nan 8.360 nan 0.000 0.404 228 L N -1.065 120.025 121.223 -0.222 0.000 2.540 228 L HA 0.654 4.997 4.340 0.004 0.000 0.256 228 L C -1.338 175.360 176.870 -0.287 0.000 1.001 228 L CA -1.102 53.542 54.840 -0.327 0.000 0.843 228 L CB 1.240 43.001 42.059 -0.497 0.000 1.436 228 L HN 0.324 nan 8.230 nan 0.000 0.410 229 V N 1.435 121.156 119.914 -0.321 0.000 2.435 229 V HA 0.612 4.734 4.120 0.004 0.000 0.290 229 V C -1.185 174.691 176.094 -0.363 0.000 1.030 229 V CA -0.183 61.925 62.300 -0.320 0.000 0.881 229 V CB 1.398 33.075 31.823 -0.244 0.000 0.983 229 V HN 0.630 nan 8.190 nan 0.000 0.445 230 F N 7.018 126.800 119.950 -0.279 0.000 2.385 230 F HA 0.621 5.150 4.527 0.004 0.000 0.360 230 F C 0.703 176.458 175.800 -0.076 0.000 1.122 230 F CA -0.505 57.420 58.000 -0.125 0.000 1.090 230 F CB 1.072 40.044 39.000 -0.048 0.000 1.150 230 F HN 0.421 nan 8.300 nan 0.000 0.472 231 R N 5.100 125.642 120.500 0.071 0.000 2.460 231 R HA 0.429 4.771 4.340 0.004 0.000 0.303 231 R C -2.682 173.538 176.300 -0.134 0.000 0.968 231 R CA -2.029 54.016 56.100 -0.092 0.000 0.889 231 R CB 1.308 31.349 30.300 -0.432 0.000 1.123 231 R HN 0.271 nan 8.270 nan 0.000 0.455 232 P HA -0.085 nan 4.420 nan 0.000 0.268 232 P C -0.570 176.704 177.300 -0.044 0.000 1.205 232 P CA 0.080 62.824 63.100 -0.592 0.000 0.771 232 P CB 0.349 31.882 31.700 -0.278 0.000 0.858 233 H N 6.417 125.425 119.070 -0.103 0.000 3.070 233 H HA -0.019 4.539 4.556 0.004 0.000 0.313 233 H C -1.193 174.092 175.328 -0.072 0.000 0.997 233 H CA -0.886 55.165 56.048 0.006 0.000 1.438 233 H CB 0.486 30.179 29.762 -0.115 0.000 1.455 233 H HN 0.308 nan 8.280 nan 0.000 0.575 234 P HA -0.133 nan 4.420 nan 0.000 0.220 234 P C 1.219 178.496 177.300 -0.038 0.000 1.148 234 P CA 1.668 64.710 63.100 -0.096 0.000 0.803 234 P CB 0.297 31.890 31.700 -0.179 0.000 0.782 235 T N -3.293 111.292 114.554 0.052 0.000 3.045 235 T HA 0.118 4.471 4.350 0.004 0.000 0.239 235 T C 2.078 176.794 174.700 0.026 0.000 1.008 235 T CA 0.071 62.192 62.100 0.035 0.000 1.143 235 T CB -1.086 67.763 68.868 -0.030 0.000 0.894 235 T HN -0.050 nan 8.240 nan 0.000 0.451 236 L N 0.187 121.416 121.223 0.010 0.000 2.201 236 L HA 0.232 4.574 4.340 0.004 0.000 0.212 236 L C 2.315 179.165 176.870 -0.034 0.000 1.105 236 L CA 1.167 55.923 54.840 -0.140 0.000 0.775 236 L CB -0.444 41.392 42.059 -0.372 0.000 0.913 236 L HN 0.324 nan 8.230 nan 0.000 0.440 237 M N -1.330 118.283 119.600 0.022 0.000 2.484 237 M HA 0.038 4.520 4.480 0.004 0.000 0.307 237 M C 1.457 177.768 176.300 0.018 0.000 1.149 237 M CA 0.096 55.409 55.300 0.021 0.000 0.972 237 M CB 0.442 33.048 32.600 0.009 0.000 1.400 237 M HN 0.138 nan 8.290 nan 0.000 0.508 238 E N 2.277 122.485 120.200 0.013 0.000 2.130 238 E HA -0.176 4.176 4.350 0.004 0.000 0.196 238 E C 0.772 177.378 176.600 0.010 0.000 0.998 238 E CA 1.299 57.704 56.400 0.009 0.000 0.806 238 E CB 0.337 30.037 29.700 -0.001 0.000 0.738 238 E HN 0.427 nan 8.360 nan 0.000 0.459 239 K N 0.534 120.938 120.400 0.008 0.000 2.593 239 K HA 0.120 4.442 4.320 0.004 0.000 0.208 239 K C -0.657 175.952 176.600 0.015 0.000 1.051 239 K CA -0.264 56.028 56.287 0.009 0.000 1.111 239 K CB 0.694 33.196 32.500 0.002 0.000 0.849 239 K HN -0.006 nan 8.250 nan 0.000 0.479 240 D N 0.861 121.275 120.400 0.023 0.000 2.193 240 D HA 0.068 4.710 4.640 0.004 0.000 0.244 240 D C 0.035 176.361 176.300 0.042 0.000 1.064 240 D CA -0.180 53.842 54.000 0.035 0.000 0.845 240 D CB 1.710 42.539 40.800 0.050 0.000 1.148 240 D HN -0.068 nan 8.370 nan 0.000 0.464 241 D N 0.833 121.257 120.400 0.041 0.000 2.234 241 D HA -0.116 4.526 4.640 0.004 0.000 0.205 241 D C 1.680 178.012 176.300 0.053 0.000 0.962 241 D CA 0.799 54.823 54.000 0.040 0.000 0.855 241 D CB 0.200 41.018 40.800 0.030 0.000 0.951 241 D HN 0.400 nan 8.370 nan 0.000 0.500 242 S N -0.462 115.281 115.700 0.072 0.000 2.650 242 S HA 0.269 4.741 4.470 0.004 0.000 0.219 242 S C 0.973 175.651 174.600 0.129 0.000 0.960 242 S CA -0.332 57.924 58.200 0.092 0.000 0.925 242 S CB -0.089 63.181 63.200 0.117 0.000 0.775 242 S HN 0.162 nan 8.310 nan 0.000 0.525 243 A N 1.321 124.208 122.820 0.111 0.000 2.484 243 A HA 0.549 4.872 4.320 0.004 0.000 0.268 243 A C 0.093 177.745 177.584 0.113 0.000 1.114 243 A CA -0.098 52.007 52.037 0.112 0.000 0.780 243 A CB 0.040 19.073 19.000 0.055 0.000 1.061 243 A HN 0.518 nan 8.150 nan 0.000 0.505 244 Q N 1.718 121.623 119.800 0.174 0.000 2.289 244 Q HA 0.430 4.773 4.340 0.004 0.000 0.270 244 Q C -0.804 175.286 176.000 0.149 0.000 1.038 244 Q CA -0.177 55.703 55.803 0.128 0.000 0.812 244 Q CB 1.660 30.449 28.738 0.085 0.000 1.300 244 Q HN 0.594 nan 8.270 nan 0.000 0.427 245 T N 4.548 119.148 114.554 0.076 0.000 2.814 245 T HA 0.478 4.830 4.350 0.004 0.000 0.297 245 T C -0.415 174.208 174.700 -0.128 0.000 0.956 245 T CA -0.204 61.879 62.100 -0.028 0.000 1.123 245 T CB 0.187 69.006 68.868 -0.083 0.000 0.902 245 T HN 0.406 nan 8.240 nan 0.000 0.528 246 R N 2.207 122.608 120.500 -0.164 0.000 2.778 246 R HA 0.520 4.862 4.340 0.004 0.000 0.277 246 R C -1.347 174.743 176.300 -0.350 0.000 0.977 246 R CA -0.908 55.127 56.100 -0.109 0.000 0.950 246 R CB 1.628 32.005 30.300 0.129 0.000 1.165 246 R HN 0.564 nan 8.270 nan 0.000 0.474 247 Y N 2.221 122.577 120.300 0.093 0.000 2.331 247 Y HA 0.479 5.031 4.550 0.004 0.000 0.334 247 Y C 0.256 176.149 175.900 -0.012 0.000 0.960 247 Y CA -0.940 57.172 58.100 0.019 0.000 1.130 247 Y CB 1.341 39.806 38.460 0.007 0.000 1.164 247 Y HN 0.505 nan 8.280 nan 0.000 0.458 248 I N 0.468 121.050 120.570 0.020 0.000 3.074 248 I HA 0.858 5.030 4.170 0.004 0.000 0.310 248 I C -1.553 174.499 176.117 -0.109 0.000 1.153 248 I CA -1.461 59.789 61.300 -0.083 0.000 0.993 248 I CB 2.893 40.746 38.000 -0.246 0.000 1.237 248 I HN 0.524 nan 8.210 nan 0.000 0.443 249 K N 1.359 121.688 120.400 -0.119 0.000 2.498 249 K HA 0.838 5.160 4.320 0.004 0.000 0.254 249 K C -1.103 175.422 176.600 -0.126 0.000 0.933 249 K CA -0.508 55.710 56.287 -0.114 0.000 0.806 249 K CB 2.337 34.793 32.500 -0.073 0.000 1.301 249 K HN 0.842 nan 8.250 nan 0.000 0.432 250 T N -0.084 114.395 114.554 -0.126 0.000 2.711 250 T HA 0.378 4.730 4.350 0.004 0.000 0.302 250 T C -1.132 173.507 174.700 -0.102 0.000 1.373 250 T CA -0.537 61.493 62.100 -0.118 0.000 1.000 250 T CB 1.123 69.905 68.868 -0.144 0.000 1.483 250 T HN 0.826 nan 8.240 nan 0.000 0.499 251 S N 0.177 115.818 115.700 -0.098 0.000 2.585 251 S HA 0.386 4.858 4.470 0.004 0.000 0.273 251 S C 1.602 176.150 174.600 -0.087 0.000 1.339 251 S CA 0.028 58.177 58.200 -0.084 0.000 1.028 251 S CB 0.734 63.884 63.200 -0.082 0.000 0.906 251 S HN 1.111 nan 8.310 nan 0.000 0.528 252 G N 1.214 109.974 108.800 -0.066 0.000 2.559 252 G HA2 -0.190 3.772 3.960 0.004 0.000 0.216 252 G HA3 -0.190 3.772 3.960 0.004 0.000 0.216 252 G C 1.235 176.107 174.900 -0.046 0.000 1.126 252 G CA 0.487 45.554 45.100 -0.054 0.000 0.778 252 G HN 0.891 nan 8.290 nan 0.000 0.543 253 N N 1.059 119.723 118.700 -0.059 0.000 2.467 253 N HA 0.181 4.923 4.740 0.004 0.000 0.184 253 N C 1.032 176.483 175.510 -0.098 0.000 1.106 253 N CA 0.496 53.513 53.050 -0.054 0.000 0.892 253 N CB -0.153 38.303 38.487 -0.052 0.000 0.969 253 N HN 0.180 nan 8.380 nan 0.000 0.454 254 A N 1.224 123.954 122.820 -0.150 0.000 2.531 254 A HA 0.339 4.661 4.320 0.004 0.000 0.236 254 A C 0.773 178.341 177.584 -0.027 0.000 1.062 254 A CA 0.230 52.126 52.037 -0.234 0.000 0.760 254 A CB -0.150 18.741 19.000 -0.183 0.000 0.995 254 A HN 0.540 nan 8.150 nan 0.000 0.501 255 T N -0.977 113.684 114.554 0.177 0.000 2.948 255 T HA 0.429 4.782 4.350 0.004 0.000 0.285 255 T C 1.084 175.911 174.700 0.212 0.000 1.019 255 T CA -0.138 62.106 62.100 0.240 0.000 1.013 255 T CB 0.972 70.007 68.868 0.280 0.000 1.117 255 T HN 0.457 nan 8.240 nan 0.000 0.533 256 V N 1.190 121.189 119.914 0.142 0.000 2.392 256 V HA -0.168 3.955 4.120 0.004 0.000 0.249 256 V C 2.479 178.630 176.094 0.095 0.000 1.059 256 V CA 2.153 64.516 62.300 0.106 0.000 1.051 256 V CB -0.897 30.950 31.823 0.041 0.000 0.658 256 V HN 0.880 nan 8.190 nan 0.000 0.455 257 D N -0.709 119.719 120.400 0.046 0.000 2.133 257 D HA -0.191 4.451 4.640 0.004 0.000 0.195 257 D C 2.048 178.334 176.300 -0.025 0.000 0.997 257 D CA 1.697 55.682 54.000 -0.026 0.000 0.840 257 D CB -0.285 40.444 40.800 -0.119 0.000 0.947 257 D HN 0.619 nan 8.370 nan 0.000 0.452 258 H N -0.165 118.934 119.070 0.049 0.000 2.387 258 H HA 0.038 4.595 4.556 0.003 0.000 0.299 258 H C 2.224 177.610 175.328 0.098 0.000 1.090 258 H CA 0.708 56.791 56.048 0.059 0.000 1.332 258 H CB -0.074 29.711 29.762 0.039 0.000 1.386 258 H HN 0.102 nan 8.280 nan 0.000 0.516 259 L N -0.887 120.481 121.223 0.241 0.000 2.072 259 L HA -0.159 4.184 4.340 0.004 0.000 0.205 259 L C 2.606 179.575 176.870 0.165 0.000 1.079 259 L CA 1.209 56.220 54.840 0.285 0.000 0.752 259 L CB -0.554 41.753 42.059 0.414 0.000 0.906 259 L HN 0.265 nan 8.230 nan 0.000 0.436 260 S N 0.322 116.084 115.700 0.104 0.000 2.359 260 S HA -0.279 4.193 4.470 0.004 0.000 0.224 260 S C 2.096 176.722 174.600 0.043 0.000 1.035 260 S CA 1.943 60.174 58.200 0.051 0.000 1.018 260 S CB -0.086 63.172 63.200 0.097 0.000 0.876 260 S HN 0.328 nan 8.310 nan 0.000 0.448 261 K N -0.754 119.679 120.400 0.054 0.000 2.097 261 K HA -0.150 4.172 4.320 0.004 0.000 0.205 261 K C 2.084 178.699 176.600 0.024 0.000 1.050 261 K CA 1.532 57.841 56.287 0.036 0.000 0.938 261 K CB -0.495 32.016 32.500 0.019 0.000 0.718 261 K HN 0.608 nan 8.250 nan 0.000 0.442 262 Y N 1.296 121.567 120.300 -0.050 0.000 2.165 262 Y HA -0.222 4.330 4.550 0.004 0.000 0.286 262 Y C 1.564 177.346 175.900 -0.196 0.000 1.155 262 Y CA 1.610 59.663 58.100 -0.079 0.000 1.164 262 Y CB -0.255 38.186 38.460 -0.032 0.000 0.978 262 Y HN 0.003 nan 8.280 nan 0.000 0.513 263 L N 0.055 120.955 121.223 -0.539 0.000 2.046 263 L HA -0.225 4.117 4.340 0.004 0.000 0.208 263 L C 2.837 179.338 176.870 -0.615 0.000 1.077 263 L CA 1.233 55.514 54.840 -0.931 0.000 0.747 263 L CB -0.949 40.285 42.059 -1.374 0.000 0.896 263 L HN 0.427 nan 8.230 nan 0.000 0.432 264 A N -0.581 122.096 122.820 -0.238 0.000 1.897 264 A HA -0.112 4.210 4.320 0.004 0.000 0.215 264 A C 2.308 179.830 177.584 -0.104 0.000 1.181 264 A CA 1.434 53.476 52.037 0.008 0.000 0.620 264 A CB -0.714 18.348 19.000 0.104 0.000 0.821 264 A HN 0.168 nan 8.150 nan 0.000 0.443 265 V N 0.168 119.992 119.914 -0.150 0.000 2.343 265 V HA -0.223 3.899 4.120 0.004 0.000 0.247 265 V C 2.697 178.684 176.094 -0.179 0.000 1.051 265 V CA 2.350 64.575 62.300 -0.125 0.000 1.036 265 V CB -0.785 30.991 31.823 -0.078 0.000 0.654 265 V HN 0.625 nan 8.190 nan 0.000 0.451 266 R N 0.297 120.591 120.500 -0.344 0.000 2.081 266 R HA -0.126 4.216 4.340 0.004 0.000 0.235 266 R C 1.996 178.165 176.300 -0.218 0.000 1.131 266 R CA 1.700 57.597 56.100 -0.338 0.000 0.960 266 R CB -1.036 28.889 30.300 -0.626 0.000 0.856 266 R HN 0.400 nan 8.270 nan 0.000 0.436 267 L N 0.289 121.380 121.223 -0.220 0.000 2.046 267 L HA 0.032 4.374 4.340 0.004 0.000 0.208 267 L C 2.092 178.922 176.870 -0.066 0.000 1.077 267 L CA 2.258 57.029 54.840 -0.115 0.000 0.747 267 L CB -1.064 40.954 42.059 -0.068 0.000 0.896 267 L HN 0.275 nan 8.230 nan 0.000 0.432 268 A N -0.812 121.969 122.820 -0.065 0.000 1.933 268 A HA -0.153 4.169 4.320 0.004 0.000 0.218 268 A C 2.268 179.829 177.584 -0.038 0.000 1.175 268 A CA 1.833 53.846 52.037 -0.040 0.000 0.628 268 A CB -0.784 18.195 19.000 -0.036 0.000 0.814 268 A HN 0.503 nan 8.150 nan 0.000 0.444 269 L N -0.796 120.397 121.223 -0.051 0.000 2.056 269 L HA -0.170 4.173 4.340 0.004 0.000 0.207 269 L C 2.475 179.327 176.870 -0.030 0.000 1.078 269 L CA 1.470 56.288 54.840 -0.037 0.000 0.749 269 L CB -0.546 41.488 42.059 -0.041 0.000 0.901 269 L HN 0.464 nan 8.230 nan 0.000 0.433 270 E N -0.016 120.162 120.200 -0.038 0.000 2.268 270 E HA -0.190 4.162 4.350 0.004 0.000 0.195 270 E C 1.652 178.243 176.600 -0.015 0.000 0.995 270 E CA 0.676 57.061 56.400 -0.025 0.000 0.836 270 E CB 0.053 29.735 29.700 -0.030 0.000 0.763 270 E HN 0.542 nan 8.360 nan 0.000 0.491 271 E N 0.316 120.506 120.200 -0.017 0.000 2.481 271 E HA -0.008 4.345 4.350 0.004 0.000 0.195 271 E C 0.880 177.475 176.600 -0.008 0.000 1.047 271 E CA 0.100 56.494 56.400 -0.010 0.000 0.867 271 E CB 0.214 29.908 29.700 -0.010 0.000 0.858 271 E HN 0.226 nan 8.360 nan 0.000 0.513 272 L N 1.592 122.809 121.223 -0.010 0.000 2.779 272 L HA 0.166 4.508 4.340 0.004 0.000 0.239 272 L C 0.834 177.702 176.870 -0.004 0.000 1.245 272 L CA 0.199 55.034 54.840 -0.007 0.000 1.064 272 L CB -0.269 41.785 42.059 -0.009 0.000 1.350 272 L HN 0.088 nan 8.230 nan 0.000 0.455 273 R N -1.865 118.633 120.500 -0.003 0.000 2.522 273 R HA 0.280 4.622 4.340 0.004 0.000 0.418 273 R C -0.485 175.816 176.300 0.001 0.000 0.973 273 R CA -0.233 55.867 56.100 -0.001 0.000 1.096 273 R CB 0.126 30.427 30.300 0.000 0.000 1.449 273 R HN 0.115 nan 8.270 nan 0.000 0.622 287 S N -0.326 115.370 115.700 -0.007 0.000 2.571 287 S HA 0.471 4.943 4.470 0.004 0.000 0.284 287 S C 0.324 174.925 174.600 0.001 0.000 1.128 287 S CA 0.508 58.700 58.200 -0.014 0.000 0.970 287 S CB 1.433 64.616 63.200 -0.028 0.000 1.039 287 S HN 0.958 nan 8.310 nan 0.000 0.485 288 E N 3.742 123.931 120.200 -0.019 0.000 2.478 288 E HA -0.039 4.314 4.350 0.004 0.000 0.198 288 E C 0.453 177.049 176.600 -0.007 0.000 1.046 288 E CA 0.607 56.998 56.400 -0.015 0.000 0.870 288 E CB -0.109 29.552 29.700 -0.065 0.000 0.818 288 E HN 0.681 nan 8.360 nan 0.000 0.527 289 K N 0.352 120.739 120.400 -0.023 0.000 2.374 289 K HA 0.095 4.417 4.320 0.004 0.000 0.196 289 K C 1.752 178.315 176.600 -0.062 0.000 1.023 289 K CA -0.024 56.239 56.287 -0.039 0.000 1.103 289 K CB 0.333 32.804 32.500 -0.049 0.000 0.848 289 K HN 0.066 nan 8.250 nan 0.000 0.528 290 Q N -0.162 119.602 119.800 -0.060 0.000 2.389 290 Q HA 0.017 4.359 4.340 0.004 0.000 0.204 290 Q C -0.605 175.114 176.000 -0.468 0.000 0.944 290 Q CA 0.809 56.474 55.803 -0.229 0.000 0.908 290 Q CB 0.422 29.039 28.738 -0.202 0.000 1.002 290 Q HN 0.179 nan 8.270 nan 0.000 0.493 291 Y N -1.207 119.075 120.300 -0.029 0.000 2.477 291 Y HA 0.342 4.894 4.550 0.003 0.000 0.347 291 Y C -0.399 175.500 175.900 -0.001 0.000 0.981 291 Y CA -1.005 57.100 58.100 0.009 0.000 1.033 291 Y CB 2.256 40.709 38.460 -0.012 0.000 1.245 291 Y HN -0.293 nan 8.280 nan 0.000 0.455 292 T N 4.444 119.098 114.554 0.167 0.000 2.837 292 T HA 0.618 4.971 4.350 0.004 0.000 0.285 292 T C -0.417 174.279 174.700 -0.007 0.000 0.984 292 T CA -0.394 61.693 62.100 -0.021 0.000 1.049 292 T CB 0.323 69.117 68.868 -0.124 0.000 0.947 292 T HN 0.338 nan 8.240 nan 0.000 0.472 293 I N 3.064 123.543 120.570 -0.152 0.000 2.509 293 I HA 0.500 4.672 4.170 0.004 0.000 0.293 293 I C -1.156 174.895 176.117 -0.110 0.000 1.020 293 I CA -0.983 60.358 61.300 0.069 0.000 1.088 293 I CB 1.523 39.646 38.000 0.204 0.000 1.267 293 I HN 0.583 nan 8.210 nan 0.000 0.430 294 Y N 5.220 125.687 120.300 0.278 0.000 2.570 294 Y HA 0.634 5.186 4.550 0.004 0.000 0.345 294 Y C -0.292 175.682 175.900 0.122 0.000 1.014 294 Y CA -0.980 57.244 58.100 0.207 0.000 1.063 294 Y CB 1.680 40.334 38.460 0.323 0.000 1.272 294 Y HN 0.272 nan 8.280 nan 0.000 0.477 295 I N 1.747 122.445 120.570 0.214 0.000 2.433 295 I HA 0.572 4.744 4.170 0.004 0.000 0.292 295 I C -0.481 175.618 176.117 -0.030 0.000 1.001 295 I CA -1.090 60.301 61.300 0.152 0.000 1.119 295 I CB 1.649 39.783 38.000 0.224 0.000 1.289 295 I HN 0.807 nan 8.210 nan 0.000 0.438 296 A N 4.903 127.620 122.820 -0.172 0.000 2.347 296 A HA 0.461 4.783 4.320 0.004 0.000 0.287 296 A C 0.441 178.013 177.584 -0.020 0.000 1.199 296 A CA -0.286 51.520 52.037 -0.386 0.000 0.851 296 A CB -0.030 18.686 19.000 -0.473 0.000 1.118 296 A HN 0.752 nan 8.150 nan 0.000 0.525 297 T N -0.230 114.338 114.554 0.023 0.000 2.816 297 T HA 0.485 4.837 4.350 0.004 0.000 0.282 297 T C 1.373 176.087 174.700 0.023 0.000 0.993 297 T CA -0.025 62.110 62.100 0.057 0.000 0.994 297 T CB 1.178 70.101 68.868 0.092 0.000 1.025 297 T HN 1.134 nan 8.240 nan 0.000 0.529 298 A N 1.050 123.867 122.820 -0.005 0.000 2.076 298 A HA -0.003 4.319 4.320 0.004 0.000 0.220 298 A C 2.362 179.949 177.584 0.006 0.000 1.160 298 A CA 1.649 53.673 52.037 -0.021 0.000 0.653 298 A CB -1.151 17.824 19.000 -0.043 0.000 0.801 298 A HN 0.817 nan 8.150 nan 0.000 0.455 299 S N -1.629 114.086 115.700 0.026 0.000 2.593 299 S HA 0.369 4.841 4.470 0.004 0.000 0.217 299 S C 1.309 175.941 174.600 0.053 0.000 0.966 299 S CA 0.671 58.892 58.200 0.035 0.000 0.914 299 S CB 0.082 63.306 63.200 0.040 0.000 0.776 299 S HN 1.631 nan 8.310 nan 0.000 0.523 300 G N 1.483 110.324 108.800 0.068 0.000 2.137 300 G HA2 -0.246 3.716 3.960 0.004 0.000 0.237 300 G HA3 -0.246 3.716 3.960 0.004 0.000 0.237 300 G C -0.130 174.864 174.900 0.158 0.000 1.002 300 G CA 0.086 45.246 45.100 0.100 0.000 0.702 300 G HN 0.476 nan 8.290 nan 0.000 0.515 301 Q N -0.597 119.303 119.800 0.167 0.000 2.214 301 Q HA 0.752 5.094 4.340 0.004 0.000 0.251 301 Q C -0.630 175.577 176.000 0.344 0.000 0.936 301 Q CA -0.939 55.000 55.803 0.227 0.000 0.894 301 Q CB 0.603 29.443 28.738 0.170 0.000 1.252 301 Q HN 0.211 nan 8.270 nan 0.000 0.448 302 F N 1.928 121.919 119.950 0.067 0.000 2.332 302 F HA 0.345 4.874 4.527 0.004 0.000 0.368 302 F C -0.098 175.877 175.800 0.291 0.000 1.110 302 F CA -0.773 57.300 58.000 0.121 0.000 1.087 302 F CB 1.435 40.405 39.000 -0.051 0.000 1.235 302 F HN 0.332 nan 8.300 nan 0.000 0.470 303 T N 3.420 118.186 114.554 0.353 0.000 2.817 303 T HA 0.286 4.638 4.350 0.004 0.000 0.293 303 T C 0.053 174.917 174.700 0.273 0.000 0.964 303 T CA -0.588 61.700 62.100 0.314 0.000 1.085 303 T CB 1.517 70.562 68.868 0.294 0.000 0.921 303 T HN 0.111 nan 8.240 nan 0.000 0.502 304 V N 4.910 124.932 119.914 0.180 0.000 2.488 304 V HA 0.218 4.341 4.120 0.004 0.000 0.277 304 V C 0.318 176.366 176.094 -0.077 0.000 1.046 304 V CA -0.504 61.773 62.300 -0.039 0.000 0.986 304 V CB 0.375 32.157 31.823 -0.067 0.000 0.989 304 V HN 0.688 nan 8.190 nan 0.000 0.475 305 L N 4.083 125.212 121.223 -0.157 0.000 2.292 305 L HA 0.402 4.744 4.340 0.004 0.000 0.284 305 L C 0.264 176.893 176.870 -0.402 0.000 1.065 305 L CA -0.402 54.322 54.840 -0.192 0.000 0.806 305 L CB 1.117 43.121 42.059 -0.092 0.000 1.175 305 L HN 0.611 nan 8.230 nan 0.000 0.431 306 D N 1.616 121.439 120.400 -0.962 0.000 2.382 306 D HA 0.120 4.762 4.640 0.004 0.000 0.245 306 D C 1.257 177.184 176.300 -0.622 0.000 1.120 306 D CA 0.435 53.894 54.000 -0.903 0.000 0.890 306 D CB 1.667 41.734 40.800 -1.221 0.000 1.201 306 D HN 0.627 nan 8.370 nan 0.000 0.433 307 G N 1.252 109.861 108.800 -0.318 0.000 2.462 307 G HA2 -0.266 3.697 3.960 0.004 0.000 0.220 307 G HA3 -0.266 3.697 3.960 0.004 0.000 0.220 307 G C 1.404 176.243 174.900 -0.102 0.000 1.121 307 G CA 0.992 45.998 45.100 -0.157 0.000 0.758 307 G HN 0.541 nan 8.290 nan 0.000 0.559 308 S N -0.223 115.388 115.700 -0.147 0.000 2.522 308 S HA 0.221 4.694 4.470 0.004 0.000 0.227 308 S C 0.544 175.245 174.600 0.167 0.000 0.986 308 S CA -0.452 57.749 58.200 0.002 0.000 0.929 308 S CB -0.255 62.951 63.200 0.011 0.000 0.769 308 S HN -0.014 nan 8.310 nan 0.000 0.529 309 F N 4.361 124.329 119.950 0.031 0.000 2.538 309 F HA 0.368 4.897 4.527 0.003 0.000 0.371 309 F C 1.362 177.184 175.800 0.037 0.000 1.087 309 F CA -1.584 56.437 58.000 0.035 0.000 1.250 309 F CB -0.087 38.918 39.000 0.009 0.000 1.110 309 F HN 0.216 nan 8.300 nan 0.000 0.570 310 S N 3.224 119.056 115.700 0.220 0.000 2.585 310 S HA 0.191 4.663 4.470 0.004 0.000 0.273 310 S C 1.063 175.713 174.600 0.084 0.000 1.339 310 S CA -0.788 57.482 58.200 0.116 0.000 1.028 310 S CB 0.878 64.118 63.200 0.066 0.000 0.906 310 S HN 0.449 nan 8.310 nan 0.000 0.528 311 L N 1.572 122.814 121.223 0.033 0.000 2.131 311 L HA -0.032 4.310 4.340 0.004 0.000 0.210 311 L C 2.739 179.603 176.870 -0.010 0.000 1.092 311 L CA 2.028 56.862 54.840 -0.010 0.000 0.759 311 L CB -1.173 40.848 42.059 -0.063 0.000 0.903 311 L HN 0.997 nan 8.230 nan 0.000 0.435 312 E N 0.099 120.296 120.200 -0.004 0.000 2.058 312 E HA -0.273 4.079 4.350 0.004 0.000 0.194 312 E C 2.342 178.947 176.600 0.009 0.000 0.997 312 E CA 1.503 57.902 56.400 -0.002 0.000 0.801 312 E CB -0.208 29.489 29.700 -0.004 0.000 0.746 312 E HN 0.491 nan 8.360 nan 0.000 0.450 313 L N 0.510 121.737 121.223 0.007 0.000 2.046 313 L HA -0.162 4.180 4.340 0.004 0.000 0.208 313 L C 2.384 179.267 176.870 0.022 0.000 1.077 313 L CA 1.062 55.891 54.840 -0.019 0.000 0.747 313 L CB -0.137 41.877 42.059 -0.075 0.000 0.896 313 L HN 0.075 nan 8.230 nan 0.000 0.432 314 V N -0.807 119.138 119.914 0.052 0.000 2.287 314 V HA -0.305 3.817 4.120 0.004 0.000 0.248 314 V C 2.729 178.932 176.094 0.181 0.000 1.053 314 V CA 1.953 64.336 62.300 0.138 0.000 1.027 314 V CB -0.651 31.207 31.823 0.057 0.000 0.646 314 V HN 0.577 nan 8.190 nan 0.000 0.447 315 S N -0.536 115.222 115.700 0.096 0.000 2.359 315 S HA -0.259 4.213 4.470 0.004 0.000 0.224 315 S C 1.983 176.670 174.600 0.146 0.000 1.035 315 S CA 2.142 60.417 58.200 0.126 0.000 1.018 315 S CB -0.240 62.991 63.200 0.052 0.000 0.876 315 S HN 0.746 nan 8.310 nan 0.000 0.448 316 E N 0.306 120.552 120.200 0.077 0.000 2.072 316 E HA -0.130 4.222 4.350 0.004 0.000 0.191 316 E C 2.183 178.790 176.600 0.011 0.000 0.985 316 E CA 1.105 57.527 56.400 0.037 0.000 0.801 316 E CB -0.067 29.634 29.700 0.002 0.000 0.750 316 E HN 0.503 nan 8.360 nan 0.000 0.452 317 K N -0.478 119.925 120.400 0.006 0.000 2.244 317 K HA -0.011 4.312 4.320 0.004 0.000 0.200 317 K C 1.156 177.628 176.600 -0.214 0.000 1.052 317 K CA 0.594 56.790 56.287 -0.151 0.000 0.980 317 K CB 0.291 32.627 32.500 -0.273 0.000 0.838 317 K HN 0.084 nan 8.250 nan 0.000 0.481 318 Y N -1.414 118.915 120.300 0.048 0.000 2.483 318 Y HA 0.176 4.728 4.550 0.003 0.000 0.258 318 Y C 0.223 176.240 175.900 0.195 0.000 1.083 318 Y CA -0.525 57.638 58.100 0.106 0.000 1.283 318 Y CB 0.701 39.239 38.460 0.129 0.000 1.178 318 Y HN 0.085 nan 8.280 nan 0.000 0.515 319 W N 1.984 123.347 121.300 0.105 0.000 2.361 319 W HA 0.276 4.938 4.660 0.003 0.000 0.314 319 W C -0.422 176.106 176.519 0.015 0.000 1.041 319 W CA -0.614 56.762 57.345 0.051 0.000 1.241 319 W CB 1.452 30.932 29.460 0.033 0.000 1.279 319 W HN 0.011 nan 8.180 nan 0.000 0.436 320 K N 2.779 122.963 120.400 -0.361 0.000 2.399 320 K HA 0.010 4.332 4.320 0.004 0.000 0.196 320 K C 0.943 177.357 176.600 -0.309 0.000 1.117 320 K CA 0.202 56.339 56.287 -0.249 0.000 0.965 320 K CB 0.399 32.783 32.500 -0.194 0.000 0.983 320 K HN 0.316 nan 8.250 nan 0.000 0.531 321 V N 0.278 119.850 119.914 -0.570 0.000 3.546 321 V HA 0.119 4.242 4.120 0.004 0.000 0.296 321 V C 0.372 176.367 176.094 -0.165 0.000 1.082 321 V CA -0.267 61.809 62.300 -0.373 0.000 1.086 321 V CB 0.710 32.272 31.823 -0.434 0.000 1.174 321 V HN 0.076 nan 8.190 nan 0.000 0.464 322 N N -0.145 118.536 118.700 -0.031 0.000 2.299 322 N HA 0.105 4.848 4.740 0.004 0.000 0.187 322 N C 0.459 176.059 175.510 0.149 0.000 1.099 322 N CA 0.306 53.397 53.050 0.067 0.000 0.867 322 N CB -0.222 38.283 38.487 0.029 0.000 0.974 322 N HN 0.861 nan 8.380 nan 0.000 0.477 323 K N 0.998 121.519 120.400 0.201 0.000 2.187 323 K HA 0.288 4.611 4.320 0.004 0.000 0.247 323 K C -2.461 174.322 176.600 0.304 0.000 1.019 323 K CA -1.352 55.074 56.287 0.231 0.000 0.893 323 K CB -0.452 32.188 32.500 0.234 0.000 1.025 323 K HN -0.200 nan 8.250 nan 0.000 0.500 324 P HA -0.112 nan 4.420 nan 0.000 0.266 324 P C -0.292 176.919 177.300 -0.148 0.000 1.193 324 P CA 0.062 63.167 63.100 0.009 0.000 0.770 324 P CB 0.399 32.086 31.700 -0.021 0.000 0.836 325 M N 2.482 121.753 119.600 -0.549 0.000 2.249 325 M HA 0.026 4.508 4.480 0.004 0.000 0.340 325 M C -0.265 175.401 176.300 -1.055 0.000 1.166 325 M CA 0.999 55.445 55.300 -1.423 0.000 1.115 325 M CB 0.208 32.151 32.600 -1.095 0.000 1.606 325 M HN 0.308 nan 8.290 nan 0.000 0.448 326 E N 5.802 125.170 120.200 -1.385 0.000 2.176 326 E HA 0.518 4.870 4.350 0.004 0.000 0.267 326 E C -1.420 174.833 176.600 -0.578 0.000 0.893 326 E CA -0.593 55.397 56.400 -0.683 0.000 0.761 326 E CB 1.879 31.406 29.700 -0.288 0.000 1.133 326 E HN 0.668 nan 8.360 nan 0.000 0.409 327 L N 3.024 123.948 121.223 -0.498 0.000 2.362 327 L HA 0.515 4.857 4.340 0.004 0.000 0.271 327 L C -0.932 175.892 176.870 -0.077 0.000 1.002 327 L CA -1.053 53.643 54.840 -0.240 0.000 0.818 327 L CB 1.025 42.880 42.059 -0.339 0.000 1.298 327 L HN 0.528 nan 8.230 nan 0.000 0.420 328 Y N 1.306 121.759 120.300 0.254 0.000 2.419 328 Y HA 0.532 5.084 4.550 0.003 0.000 0.328 328 Y C -0.304 175.975 175.900 0.633 0.000 1.162 328 Y CA -0.488 57.834 58.100 0.369 0.000 1.174 328 Y CB 1.676 40.291 38.460 0.259 0.000 1.228 328 Y HN 0.431 nan 8.280 nan 0.000 0.473 329 Y N -0.568 120.092 120.300 0.600 0.000 2.581 329 Y HA 0.958 5.510 4.550 0.004 0.000 0.345 329 Y C -1.389 174.821 175.900 0.517 0.000 1.036 329 Y CA -1.857 56.541 58.100 0.496 0.000 1.042 329 Y CB 1.428 39.946 38.460 0.097 0.000 1.289 329 Y HN 0.680 nan 8.280 nan 0.000 0.471 330 A N 2.211 125.437 122.820 0.677 0.000 2.547 330 A HA 0.754 5.076 4.320 0.004 0.000 0.297 330 A C -3.335 174.495 177.584 0.410 0.000 1.056 330 A CA -2.066 50.244 52.037 0.456 0.000 0.688 330 A CB 1.386 20.549 19.000 0.271 0.000 1.282 330 A HN 0.513 nan 8.150 nan 0.000 0.400 331 P HA 0.216 nan 4.420 nan 0.000 0.265 331 P C -0.004 177.236 177.300 -0.100 0.000 1.193 331 P CA 0.542 63.534 63.100 -0.180 0.000 0.765 331 P CB 0.393 31.999 31.700 -0.156 0.000 0.823 332 T N 3.408 117.862 114.554 -0.166 0.000 2.913 332 T HA 0.145 4.497 4.350 0.004 0.000 0.297 332 T C 0.337 174.983 174.700 -0.089 0.000 1.029 332 T CA -0.502 61.545 62.100 -0.089 0.000 1.104 332 T CB 0.230 69.043 68.868 -0.092 0.000 0.964 332 T HN 0.447 nan 8.240 nan 0.000 0.532 333 K N 0.000 120.367 120.400 -0.056 0.000 2.780 333 K HA 0.000 4.322 4.320 0.004 0.000 0.191 333 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 333 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543