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 1r6j_1_A DATA FIRST_RESID 192 DATA SEQUENCE GAMDPRTITM HKDSTGHVGF IFKNGKITSI VKDSSAARNG LLTEHNICEI DATA SEQUENCE NGQNVIGLKD SQIADILSTS GTVVTITIMP AF 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 192 G HA2 0.000 nan 3.960 nan 0.000 0.244 192 G HA3 0.000 4.211 3.960 0.419 0.000 0.244 192 G C 0.000 174.909 174.900 0.015 0.000 0.946 192 G CA 0.000 45.108 45.100 0.013 0.000 0.502 193 A N 0.058 122.890 122.820 0.019 0.000 2.296 193 A HA 0.624 5.196 4.320 0.419 0.000 0.264 193 A C 0.547 178.157 177.584 0.043 0.000 1.097 193 A CA -0.100 51.950 52.037 0.022 0.000 0.811 193 A CB 0.084 19.097 19.000 0.021 0.000 1.072 193 A HN 0.481 nan 8.150 nan 0.000 0.495 194 M N 2.922 122.553 119.600 0.053 0.000 2.266 194 M HA 0.133 4.865 4.480 0.419 0.000 0.340 194 M C -0.765 175.584 176.300 0.081 0.000 1.486 194 M CA -0.221 55.134 55.300 0.092 0.000 1.209 194 M CB -0.716 31.953 32.600 0.115 0.000 1.714 194 M HN 0.541 nan 8.290 nan 0.000 0.459 195 D N 6.450 126.905 120.400 0.090 0.000 2.225 195 D HA 0.459 5.350 4.640 0.419 0.000 0.248 195 D C -2.472 173.872 176.300 0.074 0.000 1.096 195 D CA -1.451 52.588 54.000 0.066 0.000 0.863 195 D CB 0.850 41.663 40.800 0.023 0.000 1.156 195 D HN 0.268 nan 8.370 nan 0.000 0.450 196 P HA 0.253 nan 4.420 nan 0.000 0.274 196 P C -0.504 176.802 177.300 0.010 0.000 1.237 196 P CA -0.546 62.575 63.100 0.036 0.000 0.793 196 P CB 1.246 32.957 31.700 0.019 0.000 0.977 197 R N 0.091 120.582 120.500 -0.015 0.000 2.621 197 R HA 0.548 5.140 4.340 0.419 0.000 0.284 197 R C -0.762 175.505 176.300 -0.054 0.000 0.998 197 R CA -0.590 55.482 56.100 -0.045 0.000 0.895 197 R CB 1.857 32.105 30.300 -0.088 0.000 1.195 197 R HN 0.323 nan 8.270 nan 0.000 0.450 198 T N 3.956 118.482 114.554 -0.047 0.000 2.809 198 T HA 0.418 5.019 4.350 0.419 0.000 0.296 198 T C -0.265 174.404 174.700 -0.051 0.000 1.015 198 T CA -0.539 61.532 62.100 -0.049 0.000 0.954 198 T CB 0.563 69.411 68.868 -0.033 0.000 0.950 198 T HN 0.247 nan 8.240 nan 0.000 0.450 199 I N 3.779 124.308 120.570 -0.068 0.000 2.354 199 I HA 0.298 4.720 4.170 0.419 0.000 0.286 199 I C 0.467 176.552 176.117 -0.054 0.000 1.007 199 I CA -0.572 60.688 61.300 -0.067 0.000 1.167 199 I CB 0.999 38.935 38.000 -0.105 0.000 1.320 199 I HN 0.472 nan 8.210 nan 0.000 0.458 200 T N 8.010 122.548 114.554 -0.027 0.000 2.749 200 T HA 0.657 5.258 4.350 0.419 0.000 0.287 200 T C 0.181 174.883 174.700 0.003 0.000 0.970 200 T CA -0.324 61.760 62.100 -0.027 0.000 0.980 200 T CB 1.052 69.918 68.868 -0.002 0.000 0.924 200 T HN 0.378 nan 8.240 nan 0.000 0.456 201 M N 2.807 122.375 119.600 -0.054 0.000 2.662 201 M HA 0.515 5.246 4.480 0.419 0.000 0.310 201 M C -1.055 175.129 176.300 -0.194 0.000 1.204 201 M CA -0.990 54.311 55.300 0.001 0.000 0.891 201 M CB 1.968 34.590 32.600 0.037 0.000 1.732 201 M HN 0.569 nan 8.290 nan 0.000 0.467 202 H N -0.001 119.086 119.070 0.028 0.000 2.538 202 H HA 0.478 5.286 4.556 0.420 0.000 0.353 202 H C -1.056 174.290 175.328 0.030 0.000 1.109 202 H CA -1.137 54.924 56.048 0.022 0.000 1.192 202 H CB 0.678 30.448 29.762 0.013 0.000 1.555 202 H HN 0.404 nan 8.280 nan 0.000 0.518 203 K N 1.607 122.048 120.400 0.069 0.000 2.336 203 K HA 0.054 4.625 4.320 0.419 0.000 0.262 203 K C 0.348 176.991 176.600 0.073 0.000 0.992 203 K CA -0.161 56.157 56.287 0.050 0.000 0.927 203 K CB 0.428 32.921 32.500 -0.011 0.000 0.956 203 K HN 0.759 nan 8.250 nan 0.000 0.495 204 D N -0.438 120.003 120.400 0.068 0.000 2.478 204 D HA 0.025 4.916 4.640 0.419 0.000 0.269 204 D C 0.427 176.757 176.300 0.049 0.000 1.232 204 D CA -0.438 53.605 54.000 0.071 0.000 1.059 204 D CB 0.735 41.595 40.800 0.099 0.000 1.104 204 D HN 0.206 nan 8.370 nan 0.000 0.566 205 S N -1.869 113.862 115.700 0.052 0.000 2.474 205 S HA -0.066 4.656 4.470 0.419 0.000 0.235 205 S C 1.311 175.931 174.600 0.033 0.000 0.997 205 S CA 1.362 59.584 58.200 0.036 0.000 0.949 205 S CB -0.464 62.757 63.200 0.035 0.000 0.766 205 S HN 0.707 nan 8.310 nan 0.000 0.517 206 T N -2.649 111.945 114.554 0.066 0.000 3.129 206 T HA 0.504 5.106 4.350 0.419 0.000 0.267 206 T C 1.024 175.625 174.700 -0.165 0.000 1.018 206 T CA 0.390 62.529 62.100 0.066 0.000 0.903 206 T CB 0.636 69.627 68.868 0.205 0.000 1.067 206 T HN 0.366 nan 8.240 nan 0.000 0.549 207 G N 1.292 109.973 108.800 -0.199 0.000 2.132 207 G HA2 -0.174 4.037 3.960 0.419 0.000 0.228 207 G HA3 -0.174 4.037 3.960 0.419 0.000 0.228 207 G C -0.386 174.216 174.900 -0.497 0.000 1.000 207 G CA -0.315 44.582 45.100 -0.338 0.000 0.693 207 G HN 0.766 nan 8.290 nan 0.000 0.515 208 H N -1.511 117.560 119.070 0.003 0.000 2.524 208 H HA 0.542 5.346 4.556 0.413 0.000 0.353 208 H C 1.271 176.613 175.328 0.024 0.000 1.136 208 H CA -0.298 55.746 56.048 -0.006 0.000 1.193 208 H CB 2.042 31.794 29.762 -0.017 0.000 1.558 208 H HN 0.409 nan 8.280 nan 0.000 0.515 209 V N -0.057 119.943 119.914 0.142 0.000 3.174 209 V HA 0.374 4.746 4.120 0.419 0.000 0.254 209 V C 1.153 177.368 176.094 0.201 0.000 1.120 209 V CA 0.654 63.052 62.300 0.164 0.000 1.114 209 V CB -0.217 31.721 31.823 0.192 0.000 0.756 209 V HN 1.068 nan 8.190 nan 0.000 0.467 210 G N 0.898 109.809 108.800 0.184 0.000 2.618 210 G HA2 -0.056 4.156 3.960 0.419 0.000 0.180 210 G HA3 -0.056 4.156 3.960 0.419 0.000 0.180 210 G C -0.577 174.480 174.900 0.263 0.000 1.092 210 G CA -0.135 45.063 45.100 0.163 0.000 0.856 210 G HN 1.577 nan 8.290 nan 0.000 0.496 211 F N -1.437 118.560 119.950 0.078 0.000 2.686 211 F HA 0.872 5.578 4.527 0.298 0.000 0.311 211 F C -0.821 175.053 175.800 0.123 0.000 1.128 211 F CA -2.224 55.827 58.000 0.084 0.000 0.946 211 F CB 1.159 40.205 39.000 0.078 0.000 1.336 211 F HN 0.080 nan 8.300 nan 0.000 0.457 212 I N 2.491 123.242 120.570 0.301 0.000 2.530 212 I HA 0.649 5.070 4.170 0.419 0.000 0.297 212 I C -1.071 175.313 176.117 0.446 0.000 1.011 212 I CA -0.948 60.473 61.300 0.202 0.000 1.107 212 I CB 2.073 40.123 38.000 0.082 0.000 1.285 212 I HN 0.779 nan 8.210 nan 0.000 0.436 213 F N 3.401 123.454 119.950 0.172 0.000 2.664 213 F HA 0.797 5.398 4.527 0.124 0.000 0.317 213 F C -1.252 174.600 175.800 0.087 0.000 1.108 213 F CA -0.986 57.121 58.000 0.178 0.000 0.957 213 F CB 1.872 41.043 39.000 0.285 0.000 1.365 213 F HN 0.321 nan 8.300 nan 0.000 0.475 214 K N 1.982 122.401 120.400 0.032 0.000 2.571 214 K HA 0.306 4.877 4.320 0.419 0.000 0.252 214 K C -0.854 175.792 176.600 0.077 0.000 0.956 214 K CA -0.727 55.506 56.287 -0.091 0.000 0.822 214 K CB 1.315 33.773 32.500 -0.069 0.000 1.286 214 K HN 0.915 nan 8.250 nan 0.000 0.439 215 N N 2.782 121.525 118.700 0.072 0.000 2.727 215 N HA -0.199 4.793 4.740 0.419 0.000 0.249 215 N C 0.417 176.025 175.510 0.162 0.000 1.048 215 N CA 2.116 55.227 53.050 0.101 0.000 0.714 215 N CB -1.216 37.300 38.487 0.049 0.000 0.959 215 N HN 1.097 nan 8.380 nan 0.000 0.544 216 G N -1.082 107.907 108.800 0.315 0.000 2.184 216 G HA2 -0.361 3.850 3.960 0.419 0.000 0.264 216 G HA3 -0.361 3.850 3.960 0.419 0.000 0.264 216 G C 0.016 175.029 174.900 0.187 0.000 0.975 216 G CA 0.881 46.126 45.100 0.242 0.000 0.642 216 G HN 0.774 nan 8.290 nan 0.000 0.536 217 K N 0.647 121.191 120.400 0.241 0.000 2.323 217 K HA 0.592 5.163 4.320 0.419 0.000 0.259 217 K C 0.489 177.216 176.600 0.212 0.000 0.947 217 K CA -1.235 55.136 56.287 0.140 0.000 0.819 217 K CB 0.601 33.142 32.500 0.069 0.000 1.109 217 K HN -0.015 nan 8.250 nan 0.000 0.429 218 I N 4.398 125.054 120.570 0.143 0.000 2.618 218 I HA -0.023 4.398 4.170 0.419 0.000 0.284 218 I C 1.449 177.653 176.117 0.145 0.000 1.146 218 I CA 0.480 61.881 61.300 0.169 0.000 1.425 218 I CB 0.656 38.654 38.000 -0.003 0.000 1.383 218 I HN 0.869 nan 8.210 nan 0.000 0.562 219 T N 0.498 115.159 114.554 0.178 0.000 2.958 219 T HA 0.200 4.801 4.350 0.419 0.000 0.256 219 T C 0.600 175.360 174.700 0.100 0.000 0.983 219 T CA -0.214 61.953 62.100 0.111 0.000 0.924 219 T CB 0.476 69.393 68.868 0.082 0.000 1.136 219 T HN 0.479 nan 8.240 nan 0.000 0.506 220 S N 0.194 115.977 115.700 0.139 0.000 2.543 220 S HA 0.652 5.373 4.470 0.419 0.000 0.274 220 S C -2.094 172.596 174.600 0.149 0.000 1.149 220 S CA -0.819 57.446 58.200 0.109 0.000 0.866 220 S CB 1.087 64.334 63.200 0.079 0.000 1.111 220 S HN 0.270 nan 8.310 nan 0.000 0.457 221 I N 3.336 123.969 120.570 0.106 0.000 2.474 221 I HA 0.448 4.870 4.170 0.419 0.000 0.294 221 I C -0.077 176.090 176.117 0.083 0.000 1.005 221 I CA -0.793 60.575 61.300 0.114 0.000 1.113 221 I CB 1.582 39.625 38.000 0.071 0.000 1.289 221 I HN 0.374 nan 8.210 nan 0.000 0.436 222 V N 6.185 126.153 119.914 0.089 0.000 2.583 222 V HA 0.167 4.538 4.120 0.419 0.000 0.287 222 V C 0.797 176.918 176.094 0.046 0.000 1.051 222 V CA -0.830 61.503 62.300 0.054 0.000 1.010 222 V CB 0.673 32.523 31.823 0.045 0.000 0.988 222 V HN 0.622 nan 8.190 nan 0.000 0.478 223 K N 3.451 123.869 120.400 0.030 0.000 2.436 223 K HA 0.077 4.648 4.320 0.419 0.000 0.275 223 K C 0.387 177.003 176.600 0.027 0.000 0.999 223 K CA 0.103 56.405 56.287 0.025 0.000 0.980 223 K CB 0.101 32.612 32.500 0.017 0.000 0.919 223 K HN 0.770 nan 8.250 nan 0.000 0.484 224 D N 0.018 120.434 120.400 0.026 0.000 3.077 224 D HA -0.169 4.722 4.640 0.419 0.000 0.217 224 D C 0.145 176.467 176.300 0.036 0.000 1.162 224 D CA 1.495 55.511 54.000 0.026 0.000 0.943 224 D CB -1.265 39.548 40.800 0.020 0.000 1.122 224 D HN 0.677 nan 8.370 nan 0.000 0.413 225 S N -1.231 114.498 115.700 0.047 0.000 2.634 225 S HA 0.375 5.096 4.470 0.419 0.000 0.261 225 S C 1.475 176.116 174.600 0.069 0.000 1.271 225 S CA 0.292 58.531 58.200 0.066 0.000 0.985 225 S CB 2.134 65.385 63.200 0.085 0.000 0.968 225 S HN 0.046 nan 8.310 nan 0.000 0.568 226 S N 0.675 116.428 115.700 0.088 0.000 2.382 226 S HA -0.097 4.624 4.470 0.419 0.000 0.228 226 S C 2.086 176.735 174.600 0.081 0.000 1.027 226 S CA 1.301 59.557 58.200 0.093 0.000 0.991 226 S CB -1.301 61.973 63.200 0.123 0.000 0.823 226 S HN 0.944 nan 8.310 nan 0.000 0.469 227 A N 1.371 124.252 122.820 0.101 0.000 1.883 227 A HA 0.101 4.673 4.320 0.419 0.000 0.217 227 A C 2.467 180.072 177.584 0.035 0.000 1.186 227 A CA 2.011 54.093 52.037 0.076 0.000 0.624 227 A CB -1.423 17.670 19.000 0.155 0.000 0.822 227 A HN 0.745 nan 8.150 nan 0.000 0.444 228 A N -0.325 122.524 122.820 0.048 0.000 1.877 228 A HA -0.152 4.419 4.320 0.419 0.000 0.216 228 A C 2.228 179.821 177.584 0.015 0.000 1.186 228 A CA 1.540 53.593 52.037 0.027 0.000 0.620 228 A CB -0.433 18.587 19.000 0.033 0.000 0.822 228 A HN 0.545 nan 8.150 nan 0.000 0.443 229 R N -0.408 120.106 120.500 0.024 0.000 2.236 229 R HA 0.052 4.643 4.340 0.419 0.000 0.208 229 R C 0.654 176.961 176.300 0.012 0.000 1.036 229 R CA 0.955 57.065 56.100 0.017 0.000 1.001 229 R CB -0.068 30.246 30.300 0.023 0.000 0.896 229 R HN 0.498 nan 8.270 nan 0.000 0.464 230 N N -0.400 118.307 118.700 0.012 0.000 2.205 230 N HA 0.054 5.045 4.740 0.419 0.000 0.201 230 N C 0.383 175.877 175.510 -0.026 0.000 1.128 230 N CA 0.704 53.755 53.050 0.002 0.000 0.867 230 N CB 1.715 40.213 38.487 0.019 0.000 0.996 230 N HN 0.293 nan 8.380 nan 0.000 0.503 231 G N 1.686 110.465 108.800 -0.034 0.000 2.171 231 G HA2 -0.248 3.964 3.960 0.419 0.000 0.238 231 G HA3 -0.248 3.964 3.960 0.419 0.000 0.238 231 G C -0.142 174.695 174.900 -0.105 0.000 1.039 231 G CA -0.276 44.787 45.100 -0.062 0.000 0.759 231 G HN 0.263 nan 8.290 nan 0.000 0.501 232 L N 0.194 121.352 121.223 -0.108 0.000 2.485 232 L HA 0.630 5.221 4.340 0.419 0.000 0.275 232 L C 0.488 177.257 176.870 -0.168 0.000 1.207 232 L CA 0.289 55.025 54.840 -0.174 0.000 0.855 232 L CB 0.549 42.482 42.059 -0.210 0.000 1.114 232 L HN 0.225 nan 8.230 nan 0.000 0.485 233 L N 3.822 124.906 121.223 -0.233 0.000 2.365 233 L HA 0.491 5.083 4.340 0.419 0.000 0.273 233 L C 0.395 177.217 176.870 -0.080 0.000 1.000 233 L CA -0.880 53.827 54.840 -0.221 0.000 0.819 233 L CB 1.891 43.623 42.059 -0.546 0.000 1.284 233 L HN 0.717 nan 8.230 nan 0.000 0.418 234 T N -1.715 112.855 114.554 0.027 0.000 2.748 234 T HA 0.142 4.743 4.350 0.419 0.000 0.304 234 T C 0.483 175.320 174.700 0.228 0.000 1.041 234 T CA -0.325 61.832 62.100 0.095 0.000 1.033 234 T CB 0.713 69.622 68.868 0.068 0.000 0.995 234 T HN 0.641 nan 8.240 nan 0.000 0.536 235 E N -0.197 120.061 120.200 0.097 0.000 2.637 235 E HA -0.166 4.436 4.350 0.419 0.000 0.265 235 E C -0.759 175.691 176.600 -0.250 0.000 1.073 235 E CA 1.089 57.453 56.400 -0.060 0.000 0.778 235 E CB -2.351 27.285 29.700 -0.107 0.000 1.362 235 E HN 0.926 nan 8.360 nan 0.000 0.413 236 H N -1.166 117.838 119.070 -0.109 0.000 2.851 236 H HA 0.604 5.397 4.556 0.394 0.000 0.372 236 H C 0.005 175.278 175.328 -0.093 0.000 1.158 236 H CA -0.867 55.114 56.048 -0.113 0.000 1.159 236 H CB 1.123 30.826 29.762 -0.099 0.000 1.757 236 H HN -0.138 nan 8.280 nan 0.000 0.546 237 N N 0.751 119.455 118.700 0.008 0.000 2.456 237 N HA 0.355 5.347 4.740 0.419 0.000 0.296 237 N C -0.500 174.993 175.510 -0.028 0.000 1.102 237 N CA -0.619 52.424 53.050 -0.011 0.000 0.924 237 N CB 1.281 39.755 38.487 -0.021 0.000 1.186 237 N HN 0.450 nan 8.380 nan 0.000 0.492 238 I N 1.303 121.839 120.570 -0.057 0.000 2.379 238 I HA 0.088 4.509 4.170 0.419 0.000 0.290 238 I C 0.550 176.628 176.117 -0.065 0.000 1.063 238 I CA -0.252 60.987 61.300 -0.102 0.000 1.351 238 I CB 0.317 38.208 38.000 -0.181 0.000 1.410 238 I HN 0.558 nan 8.210 nan 0.000 0.505 239 C N 4.156 123.423 119.300 -0.056 0.000 2.689 239 C HA 0.249 4.960 4.460 0.419 0.000 0.336 239 C C 0.735 175.704 174.990 -0.035 0.000 1.304 239 C CA -0.037 58.960 59.018 -0.034 0.000 1.860 239 C CB -0.540 27.188 27.740 -0.021 0.000 2.405 239 C HN 0.701 nan 8.230 nan 0.000 0.557 240 E N -0.196 119.976 120.200 -0.047 0.000 2.352 240 E HA 0.556 5.158 4.350 0.419 0.000 0.280 240 E C -1.591 174.978 176.600 -0.051 0.000 0.930 240 E CA -0.193 56.183 56.400 -0.040 0.000 0.765 240 E CB 2.008 31.690 29.700 -0.031 0.000 1.219 240 E HN 0.213 nan 8.360 nan 0.000 0.434 241 I N 2.525 123.069 120.570 -0.043 0.000 2.478 241 I HA 0.263 4.685 4.170 0.419 0.000 0.287 241 I C -0.369 175.728 176.117 -0.034 0.000 1.042 241 I CA -0.788 60.487 61.300 -0.043 0.000 1.067 241 I CB 1.515 39.490 38.000 -0.042 0.000 1.233 241 I HN 0.488 nan 8.210 nan 0.000 0.431 242 N N 4.828 123.506 118.700 -0.036 0.000 2.721 242 N HA -0.207 4.785 4.740 0.419 0.000 0.249 242 N C 0.921 176.415 175.510 -0.026 0.000 1.072 242 N CA 1.446 54.477 53.050 -0.033 0.000 0.710 242 N CB -0.967 37.501 38.487 -0.032 0.000 0.993 242 N HN 1.192 nan 8.380 nan 0.000 0.547 243 G N -0.979 107.806 108.800 -0.025 0.000 2.179 243 G HA2 -0.374 3.838 3.960 0.419 0.000 0.260 243 G HA3 -0.374 3.838 3.960 0.419 0.000 0.260 243 G C -0.136 174.753 174.900 -0.017 0.000 0.977 243 G CA 0.657 45.745 45.100 -0.020 0.000 0.641 243 G HN 0.690 nan 8.290 nan 0.000 0.533 244 Q N 0.635 120.423 119.800 -0.019 0.000 2.278 244 Q HA 0.436 5.027 4.340 0.419 0.000 0.257 244 Q C 0.083 176.073 176.000 -0.017 0.000 0.928 244 Q CA -0.848 54.946 55.803 -0.015 0.000 0.932 244 Q CB 0.482 29.211 28.738 -0.014 0.000 1.221 244 Q HN 0.231 nan 8.270 nan 0.000 0.434 245 N N 3.151 121.843 118.700 -0.012 0.000 2.452 245 N HA -0.017 4.974 4.740 0.419 0.000 0.266 245 N C 0.054 175.557 175.510 -0.011 0.000 1.209 245 N CA 0.247 53.290 53.050 -0.011 0.000 0.929 245 N CB 1.179 39.662 38.487 -0.007 0.000 1.063 245 N HN 0.547 nan 8.380 nan 0.000 0.472 246 V N 2.245 122.150 119.914 -0.015 0.000 3.276 246 V HA 0.333 4.704 4.120 0.419 0.000 0.319 246 V C 0.868 176.959 176.094 -0.005 0.000 1.427 246 V CA -0.599 61.693 62.300 -0.013 0.000 1.102 246 V CB -0.189 31.619 31.823 -0.026 0.000 1.020 246 V HN 0.376 nan 8.190 nan 0.000 0.456 247 I N 3.020 123.588 120.570 -0.003 0.000 2.775 247 I HA 0.320 4.741 4.170 0.419 0.000 0.290 247 I C 1.667 177.790 176.117 0.010 0.000 1.203 247 I CA 2.003 63.305 61.300 0.004 0.000 1.433 247 I CB -0.089 37.913 38.000 0.004 0.000 1.354 247 I HN 0.619 nan 8.210 nan 0.000 0.579 248 G N 5.561 114.371 108.800 0.017 0.000 2.162 248 G HA2 -0.243 3.969 3.960 0.419 0.000 0.260 248 G HA3 -0.243 3.969 3.960 0.419 0.000 0.260 248 G C 0.144 175.058 174.900 0.024 0.000 0.976 248 G CA -0.138 44.974 45.100 0.020 0.000 0.655 248 G HN 0.481 nan 8.290 nan 0.000 0.533 249 L N -0.081 121.159 121.223 0.028 0.000 2.343 249 L HA 0.482 5.074 4.340 0.419 0.000 0.275 249 L C 1.036 177.940 176.870 0.056 0.000 1.056 249 L CA -1.002 53.859 54.840 0.035 0.000 0.804 249 L CB 1.110 43.186 42.059 0.029 0.000 1.203 249 L HN -0.003 nan 8.230 nan 0.000 0.440 250 K N 0.801 121.237 120.400 0.059 0.000 2.276 250 K HA 0.003 4.575 4.320 0.419 0.000 0.259 250 K C 0.258 176.934 176.600 0.126 0.000 1.001 250 K CA -0.590 55.743 56.287 0.076 0.000 0.927 250 K CB 0.715 33.248 32.500 0.055 0.000 0.969 250 K HN 0.484 nan 8.250 nan 0.000 0.490 251 D N 0.625 121.121 120.400 0.159 0.000 2.133 251 D HA -0.170 4.722 4.640 0.419 0.000 0.195 251 D C 1.895 178.337 176.300 0.236 0.000 0.997 251 D CA 1.840 56.008 54.000 0.279 0.000 0.840 251 D CB -0.220 40.647 40.800 0.112 0.000 0.947 251 D HN 0.571 nan 8.370 nan 0.000 0.452 252 S N 0.107 115.875 115.700 0.113 0.000 2.399 252 S HA -0.194 4.528 4.470 0.419 0.000 0.231 252 S C 1.899 176.555 174.600 0.095 0.000 1.022 252 S CA 0.834 59.086 58.200 0.087 0.000 0.983 252 S CB -0.403 62.823 63.200 0.044 0.000 0.803 252 S HN 0.312 nan 8.310 nan 0.000 0.480 253 Q N 0.822 120.674 119.800 0.087 0.000 2.079 253 Q HA 0.084 4.675 4.340 0.419 0.000 0.200 253 Q C 2.270 178.313 176.000 0.071 0.000 0.974 253 Q CA 1.551 57.393 55.803 0.065 0.000 0.840 253 Q CB -0.449 28.317 28.738 0.048 0.000 0.898 253 Q HN 0.591 nan 8.270 nan 0.000 0.430 254 I N 0.809 121.439 120.570 0.100 0.000 2.163 254 I HA -0.316 4.106 4.170 0.419 0.000 0.243 254 I C 2.472 178.641 176.117 0.086 0.000 1.085 254 I CA 1.038 62.369 61.300 0.050 0.000 1.347 254 I CB -0.484 37.502 38.000 -0.022 0.000 1.044 254 I HN 0.180 nan 8.210 nan 0.000 0.408 255 A N 0.616 123.579 122.820 0.237 0.000 1.883 255 A HA -0.273 4.298 4.320 0.419 0.000 0.217 255 A C 1.959 179.596 177.584 0.089 0.000 1.186 255 A CA 2.354 54.520 52.037 0.214 0.000 0.624 255 A CB -0.687 18.436 19.000 0.204 0.000 0.822 255 A HN 0.365 nan 8.150 nan 0.000 0.444 256 D N -0.235 120.205 120.400 0.067 0.000 2.144 256 D HA -0.073 4.819 4.640 0.419 0.000 0.200 256 D C 1.828 178.138 176.300 0.018 0.000 0.978 256 D CA 0.927 54.947 54.000 0.033 0.000 0.833 256 D CB -0.332 40.484 40.800 0.028 0.000 0.961 256 D HN 0.537 nan 8.370 nan 0.000 0.470 257 I N 0.427 121.007 120.570 0.018 0.000 2.179 257 I HA -0.250 4.171 4.170 0.419 0.000 0.242 257 I C 2.337 178.451 176.117 -0.004 0.000 1.088 257 I CA 0.732 62.033 61.300 0.002 0.000 1.357 257 I CB -0.145 37.853 38.000 -0.003 0.000 1.051 257 I HN -0.013 nan 8.210 nan 0.000 0.409 258 L N 0.323 121.547 121.223 0.001 0.000 2.017 258 L HA -0.233 4.359 4.340 0.419 0.000 0.208 258 L C 2.855 179.712 176.870 -0.023 0.000 1.073 258 L CA 1.921 56.758 54.840 -0.005 0.000 0.745 258 L CB -0.757 41.300 42.059 -0.003 0.000 0.894 258 L HN 0.377 nan 8.230 nan 0.000 0.432 259 S N -1.136 114.553 115.700 -0.019 0.000 2.383 259 S HA -0.177 4.544 4.470 0.419 0.000 0.227 259 S C 1.934 176.509 174.600 -0.042 0.000 1.026 259 S CA 1.460 59.636 58.200 -0.040 0.000 0.981 259 S CB -0.950 62.237 63.200 -0.022 0.000 0.818 259 S HN 0.580 nan 8.310 nan 0.000 0.472 260 T N -0.772 113.768 114.554 -0.025 0.000 3.113 260 T HA 0.205 4.806 4.350 0.419 0.000 0.256 260 T C 0.891 175.576 174.700 -0.026 0.000 1.131 260 T CA 0.392 62.479 62.100 -0.023 0.000 1.074 260 T CB -0.444 68.416 68.868 -0.013 0.000 0.944 260 T HN 0.340 nan 8.240 nan 0.000 0.516 261 S N 0.795 116.478 115.700 -0.028 0.000 2.566 261 S HA 0.471 5.192 4.470 0.419 0.000 0.280 261 S C 1.122 175.701 174.600 -0.035 0.000 1.343 261 S CA -0.248 57.934 58.200 -0.030 0.000 1.036 261 S CB -0.091 63.090 63.200 -0.031 0.000 0.866 261 S HN 0.689 nan 8.310 nan 0.000 0.526 262 G N 2.422 111.203 108.800 -0.032 0.000 2.712 262 G HA2 0.172 4.384 3.960 0.419 0.000 0.258 262 G HA3 0.172 4.384 3.960 0.419 0.000 0.258 262 G C 1.046 175.923 174.900 -0.040 0.000 1.241 262 G CA 0.071 45.153 45.100 -0.030 0.000 0.923 262 G HN 0.789 nan 8.290 nan 0.000 0.548 263 T N -0.522 114.016 114.554 -0.027 0.000 2.699 263 T HA -0.124 4.478 4.350 0.419 0.000 0.268 263 T C 1.304 175.950 174.700 -0.089 0.000 1.036 263 T CA 0.987 63.074 62.100 -0.022 0.000 1.147 263 T CB -0.155 68.734 68.868 0.035 0.000 0.862 263 T HN 0.176 nan 8.240 nan 0.000 0.446 264 V N 2.604 122.433 119.914 -0.141 0.000 2.488 264 V HA 0.309 4.681 4.120 0.419 0.000 0.277 264 V C -0.134 175.851 176.094 -0.181 0.000 1.046 264 V CA -0.444 61.671 62.300 -0.308 0.000 0.986 264 V CB 1.163 32.809 31.823 -0.296 0.000 0.989 264 V HN 0.054 nan 8.190 nan 0.000 0.475 265 V N 4.211 124.018 119.914 -0.178 0.000 2.443 265 V HA 0.428 4.799 4.120 0.419 0.000 0.293 265 V C 0.038 176.083 176.094 -0.082 0.000 1.021 265 V CA -0.321 61.928 62.300 -0.084 0.000 0.848 265 V CB 1.991 33.803 31.823 -0.019 0.000 0.998 265 V HN 0.924 nan 8.190 nan 0.000 0.424 266 T N 6.634 121.146 114.554 -0.069 0.000 2.770 266 T HA 0.690 5.291 4.350 0.419 0.000 0.283 266 T C -0.343 174.320 174.700 -0.061 0.000 0.988 266 T CA -0.155 61.907 62.100 -0.064 0.000 0.957 266 T CB 0.882 69.716 68.868 -0.056 0.000 0.930 266 T HN 0.405 nan 8.240 nan 0.000 0.443 267 I N 2.519 123.042 120.570 -0.077 0.000 2.465 267 I HA 0.323 4.744 4.170 0.419 0.000 0.291 267 I C 0.212 176.275 176.117 -0.090 0.000 1.014 267 I CA -0.865 60.378 61.300 -0.096 0.000 1.093 267 I CB 2.162 40.071 38.000 -0.152 0.000 1.267 267 I HN 0.443 nan 8.210 nan 0.000 0.431 268 T N 7.144 121.654 114.554 -0.073 0.000 2.780 268 T HA 0.553 5.154 4.350 0.419 0.000 0.294 268 T C -0.086 174.576 174.700 -0.063 0.000 0.949 268 T CA -0.216 61.849 62.100 -0.058 0.000 1.074 268 T CB 0.463 69.308 68.868 -0.038 0.000 0.910 268 T HN 0.474 nan 8.240 nan 0.000 0.501 269 I N 0.472 121.008 120.570 -0.056 0.000 2.740 269 I HA 0.805 5.227 4.170 0.419 0.000 0.303 269 I C -0.955 175.179 176.117 0.029 0.000 1.044 269 I CA -1.396 59.884 61.300 -0.033 0.000 1.064 269 I CB 2.204 40.158 38.000 -0.076 0.000 1.249 269 I HN 0.478 nan 8.210 nan 0.000 0.433 270 M N 3.892 123.537 119.600 0.074 0.000 2.501 270 M HA 0.526 5.258 4.480 0.419 0.000 0.293 270 M C -2.723 173.621 176.300 0.074 0.000 1.192 270 M CA -1.660 53.700 55.300 0.099 0.000 0.886 270 M CB 2.920 35.547 32.600 0.044 0.000 1.710 270 M HN 0.345 nan 8.290 nan 0.000 0.457 271 P HA 0.269 nan 4.420 nan 0.000 0.268 271 P C -1.442 175.672 177.300 -0.309 0.000 1.208 271 P CA -0.103 62.758 63.100 -0.397 0.000 0.777 271 P CB 0.588 32.189 31.700 -0.166 0.000 0.875 272 A N 1.516 123.934 122.820 -0.670 0.000 2.587 272 A HA 0.812 5.383 4.320 0.419 0.000 0.293 272 A C -1.504 175.445 177.584 -1.059 0.000 1.087 272 A CA -0.349 51.377 52.037 -0.518 0.000 0.692 272 A CB 0.911 19.765 19.000 -0.242 0.000 1.291 272 A HN 0.347 nan 8.150 nan 0.000 0.407 273 F N 0.000 119.921 119.950 -0.048 0.000 2.286 273 F HA 0.000 4.794 4.527 0.445 0.000 0.279 273 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 273 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 273 F HN 0.000 nan 8.300 nan 0.000 0.574