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 1xao_1_A DATA FIRST_RESID 258 DATA SEQUENCE SFKRDGDDLV YEAEIDLLTA IAGGEFALEH VSGDWLKVGI VPGEVIAPGM DATA SEQUENCE RKVIEGKGMP XXXXXXYGNL IIKFTIKFPE NHFTSEENLK KLEEILPPRI DATA SEQUENCE VPAIPKKATV DECVLADFDP A 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 258 S HA 0.000 nan 4.470 nan 0.000 0.327 258 S C 0.000 174.645 174.600 0.075 0.000 1.055 258 S CA 0.000 58.276 58.200 0.127 0.000 1.107 258 S CB 0.000 63.230 63.200 0.051 0.000 0.593 259 F N 2.754 122.733 119.950 0.047 0.000 2.492 259 F HA 0.612 5.147 4.527 0.013 0.000 0.327 259 F C 0.613 176.418 175.800 0.009 0.000 1.079 259 F CA -0.644 57.390 58.000 0.057 0.000 0.967 259 F CB 1.700 40.702 39.000 0.004 0.000 1.169 259 F HN 0.411 nan 8.300 nan 0.000 0.472 260 K N 1.658 122.158 120.400 0.166 0.000 2.159 260 K HA 0.491 4.820 4.320 0.015 0.000 0.266 260 K C -0.495 176.162 176.600 0.095 0.000 0.975 260 K CA -0.957 55.383 56.287 0.088 0.000 0.865 260 K CB 2.082 34.602 32.500 0.033 0.000 1.087 260 K HN 0.527 nan 8.250 nan 0.000 0.446 261 R N 2.082 122.619 120.500 0.063 0.000 2.229 261 R HA 0.094 4.443 4.340 0.015 0.000 0.328 261 R C -1.169 175.154 176.300 0.039 0.000 1.009 261 R CA -0.352 55.779 56.100 0.051 0.000 0.864 261 R CB 0.692 31.012 30.300 0.032 0.000 1.085 261 R HN 0.523 nan 8.270 nan 0.000 0.453 262 D N 4.005 124.431 120.400 0.043 0.000 2.408 262 D HA 0.314 4.963 4.640 0.015 0.000 0.261 262 D C 0.629 176.949 176.300 0.035 0.000 1.190 262 D CA 0.690 54.710 54.000 0.034 0.000 0.910 262 D CB 0.985 41.805 40.800 0.034 0.000 1.097 262 D HN 0.804 nan 8.370 nan 0.000 0.522 263 G N 4.290 113.107 108.800 0.029 0.000 2.557 263 G HA2 -0.298 3.671 3.960 0.015 0.000 0.292 263 G HA3 -0.298 3.671 3.960 0.015 0.000 0.292 263 G C 0.497 175.419 174.900 0.036 0.000 1.162 263 G CA 0.367 45.484 45.100 0.029 0.000 0.964 263 G HN 0.520 nan 8.290 nan 0.000 0.541 264 D N 2.082 122.508 120.400 0.044 0.000 2.440 264 D HA 0.277 4.926 4.640 0.015 0.000 0.216 264 D C -0.254 176.087 176.300 0.068 0.000 1.150 264 D CA 0.164 54.199 54.000 0.058 0.000 0.832 264 D CB 0.344 41.181 40.800 0.061 0.000 0.992 264 D HN 0.316 nan 8.370 nan 0.000 0.502 265 D N 0.409 120.846 120.400 0.061 0.000 2.272 265 D HA 0.442 5.091 4.640 0.015 0.000 0.247 265 D C 0.138 176.485 176.300 0.078 0.000 0.990 265 D CA -0.349 53.693 54.000 0.070 0.000 0.931 265 D CB 2.260 43.099 40.800 0.064 0.000 1.195 265 D HN -0.091 nan 8.370 nan 0.000 0.477 266 L N 0.583 121.869 121.223 0.106 0.000 2.346 266 L HA 0.579 4.928 4.340 0.015 0.000 0.274 266 L C -0.699 176.281 176.870 0.183 0.000 1.007 266 L CA -1.054 53.880 54.840 0.158 0.000 0.818 266 L CB 2.065 44.240 42.059 0.195 0.000 1.284 266 L HN -0.021 nan 8.230 nan 0.000 0.424 267 V N 2.269 122.286 119.914 0.173 0.000 2.448 267 V HA 0.373 4.502 4.120 0.015 0.000 0.295 267 V C -1.278 174.859 176.094 0.071 0.000 1.025 267 V CA -0.663 61.698 62.300 0.102 0.000 0.859 267 V CB 1.700 33.544 31.823 0.035 0.000 0.988 267 V HN 0.489 nan 8.190 nan 0.000 0.431 268 Y N 3.234 123.435 120.300 -0.164 0.000 2.391 268 Y HA 0.509 5.066 4.550 0.013 0.000 0.341 268 Y C 0.094 175.796 175.900 -0.329 0.000 0.965 268 Y CA -0.840 57.026 58.100 -0.391 0.000 1.067 268 Y CB 1.927 40.063 38.460 -0.539 0.000 1.199 268 Y HN 0.686 nan 8.280 nan 0.000 0.450 269 E N 5.018 124.685 120.200 -0.888 0.000 2.046 269 E HA 0.570 4.929 4.350 0.015 0.000 0.279 269 E C -0.932 175.139 176.600 -0.882 0.000 0.989 269 E CA -0.637 55.349 56.400 -0.689 0.000 0.798 269 E CB 1.064 30.486 29.700 -0.463 0.000 1.086 269 E HN 0.658 nan 8.360 nan 0.000 0.399 270 A N 3.668 126.080 122.820 -0.680 0.000 2.312 270 A HA 0.398 4.727 4.320 0.015 0.000 0.328 270 A C -0.303 177.099 177.584 -0.303 0.000 1.158 270 A CA -0.585 51.153 52.037 -0.498 0.000 0.821 270 A CB 1.106 19.790 19.000 -0.527 0.000 1.170 270 A HN 0.648 nan 8.150 nan 0.000 0.490 271 E N 1.325 121.425 120.200 -0.166 0.000 2.210 271 E HA 0.622 4.981 4.350 0.015 0.000 0.266 271 E C -1.136 175.451 176.600 -0.021 0.000 0.883 271 E CA -0.499 55.863 56.400 -0.064 0.000 0.761 271 E CB 1.111 30.778 29.700 -0.055 0.000 1.156 271 E HN 0.674 nan 8.360 nan 0.000 0.412 272 I N -0.139 120.439 120.570 0.013 0.000 2.934 272 I HA 0.580 4.759 4.170 0.015 0.000 0.306 272 I C -0.678 175.441 176.117 0.004 0.000 1.110 272 I CA -1.201 60.101 61.300 0.004 0.000 1.019 272 I CB 2.016 39.995 38.000 -0.035 0.000 1.227 272 I HN 0.260 nan 8.210 nan 0.000 0.434 273 D N 1.844 122.240 120.400 -0.006 0.000 2.344 273 D HA 0.189 4.838 4.640 0.015 0.000 0.244 273 D C 0.826 177.076 176.300 -0.082 0.000 1.134 273 D CA -0.315 53.664 54.000 -0.035 0.000 0.930 273 D CB 1.386 42.163 40.800 -0.038 0.000 1.175 273 D HN 0.607 nan 8.370 nan 0.000 0.437 274 L N 2.402 123.530 121.223 -0.158 0.000 2.043 274 L HA -0.147 4.202 4.340 0.015 0.000 0.212 274 L C 1.777 178.525 176.870 -0.203 0.000 1.075 274 L CA 1.600 56.282 54.840 -0.264 0.000 0.752 274 L CB -0.690 41.026 42.059 -0.571 0.000 0.891 274 L HN 0.509 nan 8.230 nan 0.000 0.432 275 L N -0.949 120.174 121.223 -0.167 0.000 2.012 275 L HA -0.215 4.134 4.340 0.015 0.000 0.210 275 L C 2.336 179.159 176.870 -0.078 0.000 1.073 275 L CA 2.596 57.368 54.840 -0.113 0.000 0.748 275 L CB -1.317 40.693 42.059 -0.081 0.000 0.891 275 L HN 0.347 nan 8.230 nan 0.000 0.431 276 T N -0.110 114.409 114.554 -0.058 0.000 2.821 276 T HA -0.099 4.260 4.350 0.015 0.000 0.267 276 T C 1.903 176.562 174.700 -0.068 0.000 1.046 276 T CA 1.215 63.295 62.100 -0.033 0.000 1.139 276 T CB -0.474 68.399 68.868 0.008 0.000 0.871 276 T HN 0.546 nan 8.240 nan 0.000 0.454 277 A N 1.674 124.432 122.820 -0.103 0.000 1.940 277 A HA -0.035 4.294 4.320 0.015 0.000 0.219 277 A C 2.210 179.723 177.584 -0.118 0.000 1.176 277 A CA 1.639 53.591 52.037 -0.141 0.000 0.631 277 A CB -0.638 18.285 19.000 -0.129 0.000 0.814 277 A HN 0.743 nan 8.150 nan 0.000 0.446 278 I N -5.820 114.689 120.570 -0.101 0.000 4.070 278 I HA 0.510 4.689 4.170 0.015 0.000 0.328 278 I C 1.550 177.631 176.117 -0.060 0.000 1.298 278 I CA 0.843 62.095 61.300 -0.081 0.000 1.173 278 I CB 0.512 38.460 38.000 -0.087 0.000 1.051 278 I HN 0.116 nan 8.210 nan 0.000 0.409 279 A N 1.211 123.998 122.820 -0.055 0.000 2.508 279 A HA 0.691 5.020 4.320 0.015 0.000 0.250 279 A C 1.068 178.639 177.584 -0.023 0.000 1.208 279 A CA 0.234 52.250 52.037 -0.035 0.000 0.960 279 A CB -0.244 18.737 19.000 -0.032 0.000 1.099 279 A HN 0.730 nan 8.150 nan 0.000 0.542 280 G N -2.023 106.762 108.800 -0.025 0.000 2.746 280 G HA2 0.464 4.433 3.960 0.015 0.000 0.685 280 G HA3 0.464 4.433 3.960 0.015 0.000 0.685 280 G C 0.393 175.302 174.900 0.015 0.000 1.350 280 G CA -0.133 44.964 45.100 -0.004 0.000 0.837 280 G HN 2.250 nan 8.290 nan 0.000 0.564 281 G N -0.881 107.944 108.800 0.042 0.000 2.398 281 G HA2 0.604 4.573 3.960 0.015 0.000 0.251 281 G HA3 0.604 4.573 3.960 0.015 0.000 0.251 281 G C -1.361 173.597 174.900 0.097 0.000 1.277 281 G CA 0.418 45.555 45.100 0.061 0.000 0.927 281 G HN 1.207 nan 8.290 nan 0.000 0.477 282 E N -0.838 119.440 120.200 0.129 0.000 2.383 282 E HA 0.672 5.031 4.350 0.015 0.000 0.275 282 E C -1.505 175.253 176.600 0.263 0.000 0.918 282 E CA -0.538 55.944 56.400 0.136 0.000 0.764 282 E CB 2.803 32.536 29.700 0.055 0.000 1.252 282 E HN 0.861 nan 8.360 nan 0.000 0.449 283 F N -0.917 119.098 119.950 0.110 0.000 2.645 283 F HA 0.886 5.419 4.527 0.011 0.000 0.310 283 F C -1.546 174.348 175.800 0.156 0.000 1.102 283 F CA -0.908 57.177 58.000 0.142 0.000 0.952 283 F CB 1.313 40.423 39.000 0.183 0.000 1.326 283 F HN 0.516 nan 8.300 nan 0.000 0.456 284 A N 2.575 125.550 122.820 0.258 0.000 2.566 284 A HA 0.939 5.268 4.320 0.015 0.000 0.292 284 A C -1.867 175.911 177.584 0.323 0.000 1.112 284 A CA -0.709 51.435 52.037 0.179 0.000 0.707 284 A CB 2.166 21.329 19.000 0.271 0.000 1.302 284 A HN 1.651 nan 8.150 nan 0.000 0.409 285 L N -1.898 119.422 121.223 0.162 0.000 2.582 285 L HA 0.646 4.995 4.340 0.015 0.000 0.257 285 L C -0.721 175.816 176.870 -0.555 0.000 0.974 285 L CA -0.434 54.322 54.840 -0.140 0.000 0.851 285 L CB 1.009 42.911 42.059 -0.261 0.000 1.424 285 L HN 0.951 nan 8.230 nan 0.000 0.412 286 E N 2.053 121.600 120.200 -1.088 0.000 2.259 286 E HA 0.179 4.538 4.350 0.015 0.000 0.281 286 E C -0.739 175.588 176.600 -0.455 0.000 1.037 286 E CA -0.313 55.329 56.400 -1.263 0.000 0.854 286 E CB 0.672 29.563 29.700 -1.348 0.000 1.051 286 E HN 0.712 nan 8.360 nan 0.000 0.409 287 H N 2.879 121.661 119.070 -0.480 0.000 2.603 287 H HA 0.030 4.596 4.556 0.016 0.000 0.370 287 H C 1.385 176.381 175.328 -0.553 0.000 1.225 287 H CA 0.048 55.810 56.048 -0.477 0.000 1.410 287 H CB 1.449 30.989 29.762 -0.370 0.000 1.495 287 H HN 0.493 nan 8.280 nan 0.000 0.602 288 V N 0.805 119.928 119.914 -1.319 0.000 2.867 288 V HA -0.194 3.935 4.120 0.015 0.000 0.260 288 V C 1.980 177.758 176.094 -0.528 0.000 1.099 288 V CA 1.796 63.562 62.300 -0.891 0.000 1.122 288 V CB -0.977 30.268 31.823 -0.963 0.000 0.708 288 V HN 0.684 nan 8.190 nan 0.000 0.490 289 S N 0.008 115.437 115.700 -0.453 0.000 2.461 289 S HA 0.350 4.829 4.470 0.015 0.000 0.228 289 S C 1.857 176.395 174.600 -0.104 0.000 1.005 289 S CA 1.075 59.173 58.200 -0.170 0.000 0.942 289 S CB 0.255 63.457 63.200 0.004 0.000 0.776 289 S HN 1.666 nan 8.310 nan 0.000 0.514 290 G N 0.792 109.516 108.800 -0.127 0.000 2.238 290 G HA2 -0.163 3.806 3.960 0.015 0.000 0.217 290 G HA3 -0.163 3.806 3.960 0.015 0.000 0.217 290 G C -0.402 174.495 174.900 -0.005 0.000 0.996 290 G CA -0.018 45.042 45.100 -0.066 0.000 0.632 290 G HN 0.530 nan 8.290 nan 0.000 0.503 291 D N -0.081 120.322 120.400 0.006 0.000 2.339 291 D HA 0.447 5.096 4.640 0.015 0.000 0.245 291 D C -0.119 176.197 176.300 0.027 0.000 1.115 291 D CA 0.189 54.235 54.000 0.076 0.000 0.917 291 D CB 0.562 41.380 40.800 0.030 0.000 1.192 291 D HN 0.245 nan 8.370 nan 0.000 0.428 292 W N 0.930 122.219 121.300 -0.019 0.000 2.433 292 W HA 0.385 5.053 4.660 0.014 0.000 0.315 292 W C -0.158 176.325 176.519 -0.059 0.000 1.087 292 W CA -0.570 56.762 57.345 -0.022 0.000 1.205 292 W CB 0.646 30.097 29.460 -0.015 0.000 1.288 292 W HN 0.013 nan 8.180 nan 0.000 0.504 293 L N 3.854 125.118 121.223 0.069 0.000 2.275 293 L HA 0.449 4.798 4.340 0.015 0.000 0.288 293 L C 0.188 177.050 176.870 -0.013 0.000 1.046 293 L CA -0.921 53.904 54.840 -0.025 0.000 0.805 293 L CB 1.014 43.004 42.059 -0.115 0.000 1.193 293 L HN 0.302 nan 8.230 nan 0.000 0.426 294 K N 3.224 123.596 120.400 -0.047 0.000 2.293 294 K HA 0.543 4.872 4.320 0.015 0.000 0.267 294 K C -1.284 175.199 176.600 -0.195 0.000 1.010 294 K CA -0.523 55.712 56.287 -0.087 0.000 0.875 294 K CB 1.480 33.962 32.500 -0.031 0.000 1.106 294 K HN 0.390 nan 8.250 nan 0.000 0.450 295 V N 2.783 122.453 119.914 -0.407 0.000 2.435 295 V HA 0.498 4.627 4.120 0.015 0.000 0.290 295 V C 0.476 176.406 176.094 -0.273 0.000 1.030 295 V CA -0.958 61.069 62.300 -0.454 0.000 0.881 295 V CB 1.597 32.857 31.823 -0.937 0.000 0.983 295 V HN 0.887 nan 8.190 nan 0.000 0.445 296 G N 4.386 113.127 108.800 -0.099 0.000 2.335 296 G HA2 0.684 4.653 3.960 0.015 0.000 0.316 296 G HA3 0.684 4.653 3.960 0.015 0.000 0.316 296 G C -0.698 174.231 174.900 0.048 0.000 1.129 296 G CA -0.530 44.564 45.100 -0.011 0.000 0.899 296 G HN 0.652 nan 8.290 nan 0.000 0.448 297 I N 2.841 123.466 120.570 0.092 0.000 2.304 297 I HA 0.115 4.294 4.170 0.015 0.000 0.291 297 I C 0.177 176.316 176.117 0.036 0.000 1.018 297 I CA -0.725 60.624 61.300 0.081 0.000 1.260 297 I CB 1.734 39.786 38.000 0.088 0.000 1.390 297 I HN 0.042 nan 8.210 nan 0.000 0.475 298 V N 8.944 128.872 119.914 0.022 0.000 2.585 298 V HA 0.076 4.205 4.120 0.015 0.000 0.296 298 V C -1.965 174.130 176.094 0.001 0.000 1.035 298 V CA -1.220 61.087 62.300 0.011 0.000 1.084 298 V CB 0.225 32.054 31.823 0.009 0.000 0.953 298 V HN 0.583 nan 8.190 nan 0.000 0.483 299 P HA 0.248 nan 4.420 nan 0.000 0.264 299 P C 0.933 178.228 177.300 -0.008 0.000 1.193 299 P CA 1.467 64.563 63.100 -0.006 0.000 0.763 299 P CB 0.623 32.321 31.700 -0.004 0.000 0.810 300 G N 2.662 111.454 108.800 -0.014 0.000 2.339 300 G HA2 -0.181 3.788 3.960 0.015 0.000 0.209 300 G HA3 -0.181 3.788 3.960 0.015 0.000 0.209 300 G C -0.111 174.780 174.900 -0.016 0.000 1.015 300 G CA -0.459 44.634 45.100 -0.013 0.000 0.635 300 G HN 0.558 nan 8.290 nan 0.000 0.499 301 E N 1.576 121.766 120.200 -0.018 0.000 1.986 301 E HA 0.475 4.834 4.350 0.015 0.000 0.264 301 E C 0.099 176.672 176.600 -0.046 0.000 1.023 301 E CA -0.493 55.893 56.400 -0.023 0.000 0.834 301 E CB 2.058 31.751 29.700 -0.012 0.000 1.111 301 E HN 0.202 nan 8.360 nan 0.000 0.417 302 V N 4.154 124.038 119.914 -0.049 0.000 2.740 302 V HA -0.008 4.121 4.120 0.015 0.000 0.303 302 V C 0.448 176.478 176.094 -0.107 0.000 1.054 302 V CA 0.140 62.398 62.300 -0.071 0.000 1.106 302 V CB 0.520 32.313 31.823 -0.050 0.000 0.957 302 V HN 0.564 nan 8.190 nan 0.000 0.486 303 I N 4.074 124.546 120.570 -0.164 0.000 2.339 303 I HA 0.573 4.752 4.170 0.015 0.000 0.290 303 I C 0.454 176.484 176.117 -0.146 0.000 0.994 303 I CA -0.215 60.932 61.300 -0.254 0.000 1.191 303 I CB 1.070 38.748 38.000 -0.538 0.000 1.343 303 I HN 0.716 nan 8.210 nan 0.000 0.458 304 A N 8.681 131.454 122.820 -0.079 0.000 2.281 304 A HA 0.827 5.156 4.320 0.015 0.000 0.329 304 A C -2.512 175.083 177.584 0.019 0.000 1.122 304 A CA -1.657 50.371 52.037 -0.015 0.000 0.850 304 A CB 0.378 19.378 19.000 -0.001 0.000 1.207 304 A HN 0.457 nan 8.150 nan 0.000 0.495 305 P HA 0.220 nan 4.420 nan 0.000 0.261 305 P C 0.982 178.302 177.300 0.033 0.000 1.183 305 P CA 2.154 65.277 63.100 0.038 0.000 0.761 305 P CB 0.506 32.213 31.700 0.012 0.000 0.785 306 G N 2.700 111.529 108.800 0.048 0.000 2.189 306 G HA2 -0.356 3.613 3.960 0.015 0.000 0.267 306 G HA3 -0.356 3.613 3.960 0.015 0.000 0.267 306 G C 0.331 175.272 174.900 0.069 0.000 0.975 306 G CA 0.229 45.351 45.100 0.038 0.000 0.644 306 G HN 0.589 nan 8.290 nan 0.000 0.537 307 M N 0.660 120.321 119.600 0.103 0.000 2.250 307 M HA 0.434 4.923 4.480 0.015 0.000 0.325 307 M C 0.670 177.092 176.300 0.203 0.000 1.084 307 M CA 0.383 55.755 55.300 0.119 0.000 1.161 307 M CB 0.307 32.957 32.600 0.083 0.000 1.481 307 M HN 0.300 nan 8.290 nan 0.000 0.449 308 R N 3.201 123.795 120.500 0.157 0.000 2.711 308 R HA 0.594 4.943 4.340 0.015 0.000 0.284 308 R C -1.070 175.346 176.300 0.194 0.000 0.968 308 R CA -1.069 55.128 56.100 0.160 0.000 0.924 308 R CB 1.713 32.063 30.300 0.083 0.000 1.162 308 R HN 0.555 nan 8.270 nan 0.000 0.465 309 K N 1.111 121.652 120.400 0.234 0.000 2.480 309 K HA 0.526 4.855 4.320 0.015 0.000 0.258 309 K C -1.142 175.561 176.600 0.172 0.000 0.990 309 K CA -0.883 55.544 56.287 0.233 0.000 0.857 309 K CB 2.677 35.406 32.500 0.381 0.000 1.384 309 K HN 0.240 nan 8.250 nan 0.000 0.446 310 V N 2.238 122.236 119.914 0.141 0.000 2.604 310 V HA 0.507 4.636 4.120 0.015 0.000 0.305 310 V C -0.232 175.921 176.094 0.099 0.000 1.043 310 V CA -0.849 61.516 62.300 0.108 0.000 0.888 310 V CB 1.954 33.825 31.823 0.080 0.000 0.995 310 V HN 0.564 nan 8.190 nan 0.000 0.429 311 I N 3.005 123.625 120.570 0.083 0.000 2.359 311 I HA 0.333 4.512 4.170 0.015 0.000 0.284 311 I C 0.132 176.265 176.117 0.027 0.000 1.018 311 I CA -0.575 60.754 61.300 0.049 0.000 1.173 311 I CB 1.565 39.584 38.000 0.031 0.000 1.326 311 I HN 0.639 nan 8.210 nan 0.000 0.462 312 E N 4.671 124.885 120.200 0.024 0.000 2.417 312 E HA 0.202 4.561 4.350 0.015 0.000 0.261 312 E C 1.094 177.701 176.600 0.012 0.000 1.000 312 E CA 1.221 57.636 56.400 0.025 0.000 0.919 312 E CB 0.460 30.176 29.700 0.026 0.000 0.955 312 E HN 0.782 nan 8.360 nan 0.000 0.455 313 G N 4.574 113.395 108.800 0.035 0.000 2.155 313 G HA2 -0.282 3.687 3.960 0.015 0.000 0.257 313 G HA3 -0.282 3.687 3.960 0.015 0.000 0.257 313 G C 0.462 175.339 174.900 -0.039 0.000 0.983 313 G CA 0.429 45.561 45.100 0.053 0.000 0.676 313 G HN 0.455 nan 8.290 nan 0.000 0.528 314 K N 0.613 120.970 120.400 -0.073 0.000 2.570 314 K HA 0.344 4.673 4.320 0.015 0.000 0.210 314 K C 1.489 178.091 176.600 0.003 0.000 1.048 314 K CA 0.524 56.705 56.287 -0.175 0.000 1.167 314 K CB 0.536 32.874 32.500 -0.270 0.000 0.892 314 K HN 0.456 nan 8.250 nan 0.000 0.480 315 G N 0.327 109.129 108.800 0.003 0.000 2.882 315 G HA2 0.364 4.333 3.960 0.015 0.000 0.164 315 G HA3 0.364 4.333 3.960 0.015 0.000 0.164 315 G C 0.191 175.093 174.900 0.003 0.000 1.429 315 G CA -0.432 44.695 45.100 0.044 0.000 1.059 315 G HN -0.048 nan 8.290 nan 0.000 0.581 316 M N 0.373 120.027 119.600 0.090 0.000 2.513 316 M HA 0.353 4.842 4.480 0.015 0.000 0.291 316 M C -2.264 174.262 176.300 0.378 0.000 1.190 316 M CA -1.646 53.742 55.300 0.147 0.000 0.960 316 M CB 0.790 33.438 32.600 0.081 0.000 1.517 316 M HN 0.084 nan 8.290 nan 0.000 0.499 325 G N 1.119 110.059 108.800 0.234 0.000 2.508 325 G HA2 0.399 4.368 3.960 0.015 0.000 0.278 325 G HA3 0.399 4.368 3.960 0.015 0.000 0.278 325 G C -0.507 174.456 174.900 0.105 0.000 1.389 325 G CA -0.621 44.556 45.100 0.129 0.000 1.050 325 G HN 0.480 nan 8.290 nan 0.000 0.522 326 N N -1.357 117.390 118.700 0.079 0.000 2.432 326 N HA 0.429 5.178 4.740 0.015 0.000 0.292 326 N C -1.258 174.298 175.510 0.077 0.000 1.193 326 N CA -0.597 52.493 53.050 0.066 0.000 0.878 326 N CB 2.207 40.730 38.487 0.061 0.000 1.252 326 N HN 0.299 nan 8.380 nan 0.000 0.520 327 L N 1.232 122.501 121.223 0.078 0.000 2.282 327 L HA 0.551 4.900 4.340 0.015 0.000 0.288 327 L C -0.867 176.071 176.870 0.112 0.000 1.033 327 L CA -0.262 54.650 54.840 0.121 0.000 0.807 327 L CB 0.334 42.473 42.059 0.133 0.000 1.209 327 L HN 0.430 nan 8.230 nan 0.000 0.423 328 I N 6.312 126.949 120.570 0.113 0.000 2.321 328 I HA 0.345 4.524 4.170 0.015 0.000 0.291 328 I C -0.472 175.681 176.117 0.059 0.000 0.998 328 I CA -0.499 60.852 61.300 0.083 0.000 1.227 328 I CB 1.257 39.294 38.000 0.062 0.000 1.368 328 I HN 0.397 nan 8.210 nan 0.000 0.466 329 I N 6.536 127.120 120.570 0.024 0.000 2.336 329 I HA 0.317 4.496 4.170 0.015 0.000 0.292 329 I C 0.031 175.980 176.117 -0.279 0.000 0.991 329 I CA -0.640 60.569 61.300 -0.153 0.000 1.227 329 I CB 1.180 39.035 38.000 -0.242 0.000 1.366 329 I HN 0.501 nan 8.210 nan 0.000 0.466 330 K N 6.324 126.522 120.400 -0.336 0.000 2.265 330 K HA 0.511 4.840 4.320 0.015 0.000 0.267 330 K C -1.027 175.351 176.600 -0.371 0.000 0.994 330 K CA -0.396 55.756 56.287 -0.225 0.000 0.860 330 K CB 1.417 33.828 32.500 -0.149 0.000 1.099 330 K HN 0.228 nan 8.250 nan 0.000 0.448 331 F N 0.855 120.751 119.950 -0.090 0.000 2.399 331 F HA 0.270 4.804 4.527 0.011 0.000 0.334 331 F C 0.809 176.547 175.800 -0.103 0.000 1.097 331 F CA -0.289 57.638 58.000 -0.122 0.000 1.076 331 F CB 1.807 40.738 39.000 -0.115 0.000 1.162 331 F HN 0.279 nan 8.300 nan 0.000 0.495 332 T N 4.531 119.134 114.554 0.081 0.000 2.824 332 T HA 0.588 4.947 4.350 0.015 0.000 0.282 332 T C -0.423 174.315 174.700 0.063 0.000 0.993 332 T CA -0.514 61.603 62.100 0.028 0.000 0.967 332 T CB 0.943 69.786 68.868 -0.042 0.000 0.960 332 T HN 0.282 nan 8.240 nan 0.000 0.441 333 I N 2.981 123.599 120.570 0.079 0.000 2.362 333 I HA 0.399 4.578 4.170 0.015 0.000 0.289 333 I C 0.266 176.498 176.117 0.191 0.000 0.994 333 I CA -0.847 60.530 61.300 0.129 0.000 1.158 333 I CB 1.501 39.619 38.000 0.197 0.000 1.315 333 I HN 0.316 nan 8.210 nan 0.000 0.451 334 K N 5.884 126.366 120.400 0.137 0.000 2.297 334 K HA 0.395 4.724 4.320 0.015 0.000 0.286 334 K C -1.072 175.663 176.600 0.224 0.000 1.053 334 K CA -0.317 56.056 56.287 0.143 0.000 0.940 334 K CB 0.663 33.196 32.500 0.056 0.000 1.019 334 K HN 0.238 nan 8.250 nan 0.000 0.475 335 F N 4.172 124.067 119.950 -0.091 0.000 2.403 335 F HA 0.402 4.937 4.527 0.013 0.000 0.326 335 F C -1.529 174.174 175.800 -0.161 0.000 1.081 335 F CA -2.340 55.577 58.000 -0.138 0.000 1.041 335 F CB 0.567 39.496 39.000 -0.119 0.000 1.234 335 F HN 0.537 nan 8.300 nan 0.000 0.503 336 P HA 0.163 nan 4.420 nan 0.000 0.274 336 P C -0.578 176.698 177.300 -0.041 0.000 1.256 336 P CA -0.411 62.553 63.100 -0.225 0.000 0.795 336 P CB 0.621 31.877 31.700 -0.739 0.000 1.038 337 E N 0.535 120.764 120.200 0.049 0.000 2.359 337 E HA 0.199 4.558 4.350 0.015 0.000 0.255 337 E C 0.008 176.705 176.600 0.161 0.000 1.191 337 E CA -0.521 55.935 56.400 0.093 0.000 0.952 337 E CB 0.166 29.917 29.700 0.085 0.000 1.152 337 E HN 0.360 nan 8.360 nan 0.000 0.496 338 N N 1.592 120.319 118.700 0.045 0.000 2.374 338 N HA -0.055 4.694 4.740 0.015 0.000 0.241 338 N C -0.087 175.338 175.510 -0.142 0.000 1.262 338 N CA 0.445 53.398 53.050 -0.162 0.000 0.880 338 N CB -0.004 38.222 38.487 -0.434 0.000 1.105 338 N HN 0.452 nan 8.380 nan 0.000 0.438 339 H N -0.215 118.901 119.070 0.076 0.000 2.791 339 H HA -0.191 4.374 4.556 0.015 0.000 0.302 339 H C 0.827 176.130 175.328 -0.041 0.000 1.198 339 H CA 0.706 56.729 56.048 -0.043 0.000 1.145 339 H CB -2.261 27.496 29.762 -0.009 0.000 1.385 339 H HN 0.672 nan 8.280 nan 0.000 0.409 340 F N -0.327 119.658 119.950 0.059 0.000 2.748 340 F HA 0.323 4.860 4.527 0.016 0.000 0.299 340 F C 0.600 176.421 175.800 0.035 0.000 1.154 340 F CA 0.731 58.755 58.000 0.040 0.000 1.446 340 F CB 0.510 39.516 39.000 0.010 0.000 1.112 340 F HN 0.048 nan 8.300 nan 0.000 0.584 341 T N -0.920 113.299 114.554 -0.558 0.000 2.711 341 T HA 0.378 4.737 4.350 0.015 0.000 0.302 341 T C -0.665 173.875 174.700 -0.266 0.000 1.373 341 T CA -0.423 61.466 62.100 -0.352 0.000 1.000 341 T CB 1.232 69.856 68.868 -0.408 0.000 1.483 341 T HN 0.229 nan 8.240 nan 0.000 0.499 342 S N 0.136 115.743 115.700 -0.156 0.000 2.617 342 S HA 0.342 4.821 4.470 0.015 0.000 0.269 342 S C 1.176 175.709 174.600 -0.111 0.000 1.292 342 S CA -0.202 57.935 58.200 -0.106 0.000 1.010 342 S CB 1.258 64.420 63.200 -0.062 0.000 0.944 342 S HN 0.803 nan 8.310 nan 0.000 0.536 343 E N 0.895 121.049 120.200 -0.076 0.000 2.118 343 E HA -0.225 4.134 4.350 0.015 0.000 0.195 343 E C 1.791 178.362 176.600 -0.048 0.000 0.992 343 E CA 2.054 58.419 56.400 -0.060 0.000 0.804 343 E CB -0.392 29.287 29.700 -0.036 0.000 0.741 343 E HN 0.866 nan 8.360 nan 0.000 0.458 344 E N -0.419 119.756 120.200 -0.041 0.000 2.077 344 E HA -0.218 4.141 4.350 0.015 0.000 0.193 344 E C 1.642 178.225 176.600 -0.029 0.000 0.989 344 E CA 1.260 57.643 56.400 -0.029 0.000 0.800 344 E CB -0.101 29.585 29.700 -0.023 0.000 0.746 344 E HN 0.266 nan 8.360 nan 0.000 0.452 345 N N 0.556 119.232 118.700 -0.041 0.000 2.188 345 N HA -0.117 4.632 4.740 0.015 0.000 0.184 345 N C 2.018 177.510 175.510 -0.029 0.000 1.018 345 N CA 0.727 53.758 53.050 -0.032 0.000 0.858 345 N CB -0.197 38.266 38.487 -0.039 0.000 0.989 345 N HN 0.254 nan 8.380 nan 0.000 0.426 346 L N 1.102 122.289 121.223 -0.059 0.000 2.131 346 L HA -0.131 4.218 4.340 0.015 0.000 0.210 346 L C 2.136 179.001 176.870 -0.009 0.000 1.092 346 L CA 1.113 55.930 54.840 -0.038 0.000 0.759 346 L CB -0.208 41.809 42.059 -0.069 0.000 0.903 346 L HN 0.137 nan 8.230 nan 0.000 0.435 347 K N 0.122 120.514 120.400 -0.014 0.000 2.097 347 K HA -0.140 4.189 4.320 0.015 0.000 0.205 347 K C 2.055 178.656 176.600 0.001 0.000 1.050 347 K CA 1.031 57.315 56.287 -0.005 0.000 0.938 347 K CB 0.024 32.519 32.500 -0.008 0.000 0.718 347 K HN 0.245 nan 8.250 nan 0.000 0.442 348 K N 0.816 121.216 120.400 -0.000 0.000 2.209 348 K HA -0.069 4.260 4.320 0.015 0.000 0.204 348 K C 1.927 178.533 176.600 0.010 0.000 1.048 348 K CA 0.805 57.095 56.287 0.004 0.000 0.940 348 K CB -0.051 32.452 32.500 0.003 0.000 0.729 348 K HN 0.108 nan 8.250 nan 0.000 0.451 349 L N 1.127 122.360 121.223 0.017 0.000 2.131 349 L HA -0.184 4.165 4.340 0.015 0.000 0.210 349 L C 1.903 178.784 176.870 0.017 0.000 1.092 349 L CA 1.248 56.102 54.840 0.024 0.000 0.759 349 L CB -0.340 41.745 42.059 0.042 0.000 0.903 349 L HN 0.243 nan 8.230 nan 0.000 0.435 350 E N -0.052 120.157 120.200 0.015 0.000 2.265 350 E HA -0.210 4.149 4.350 0.015 0.000 0.196 350 E C 1.631 178.236 176.600 0.009 0.000 0.996 350 E CA 0.880 57.287 56.400 0.012 0.000 0.832 350 E CB 0.025 29.732 29.700 0.011 0.000 0.756 350 E HN 0.588 nan 8.360 nan 0.000 0.491 351 E N -0.068 120.136 120.200 0.007 0.000 2.400 351 E HA 0.050 4.409 4.350 0.015 0.000 0.195 351 E C 1.781 178.384 176.600 0.004 0.000 1.012 351 E CA 0.180 56.583 56.400 0.005 0.000 0.875 351 E CB 0.369 30.071 29.700 0.004 0.000 0.859 351 E HN 0.281 nan 8.360 nan 0.000 0.498 352 I N 0.652 121.225 120.570 0.005 0.000 2.810 352 I HA -0.004 4.175 4.170 0.015 0.000 0.262 352 I C 1.039 177.157 176.117 0.001 0.000 1.131 352 I CA 0.222 61.524 61.300 0.002 0.000 1.453 352 I CB 0.336 38.337 38.000 0.002 0.000 1.161 352 I HN -0.041 nan 8.210 nan 0.000 0.444 353 L N 1.280 122.505 121.223 0.003 0.000 2.456 353 L HA 0.270 4.619 4.340 0.015 0.000 0.257 353 L C -2.012 174.861 176.870 0.005 0.000 1.162 353 L CA -1.793 53.049 54.840 0.003 0.000 0.808 353 L CB -0.228 41.835 42.059 0.006 0.000 1.136 353 L HN -0.142 nan 8.230 nan 0.000 0.466 354 P HA 0.124 nan 4.420 nan 0.000 0.271 354 P C -2.430 174.874 177.300 0.007 0.000 1.233 354 P CA -0.757 62.346 63.100 0.005 0.000 0.789 354 P CB -0.349 31.354 31.700 0.005 0.000 0.951 355 P HA 0.073 nan 4.420 nan 0.000 0.265 355 P C 0.163 177.469 177.300 0.009 0.000 1.187 355 P CA 0.370 63.474 63.100 0.007 0.000 0.766 355 P CB 0.422 32.125 31.700 0.006 0.000 0.820 356 R N 1.866 122.372 120.500 0.010 0.000 2.738 356 R HA 0.339 4.688 4.340 0.015 0.000 0.268 356 R C 0.042 176.348 176.300 0.010 0.000 1.062 356 R CA -0.224 55.883 56.100 0.012 0.000 1.158 356 R CB 0.255 30.562 30.300 0.013 0.000 1.046 356 R HN 0.473 nan 8.270 nan 0.000 0.493 357 I N 2.241 122.817 120.570 0.011 0.000 2.389 357 I HA 0.255 4.434 4.170 0.015 0.000 0.288 357 I C -0.532 175.590 176.117 0.009 0.000 0.999 357 I CA -0.712 60.593 61.300 0.009 0.000 1.129 357 I CB 1.908 39.913 38.000 0.008 0.000 1.288 357 I HN 0.207 nan 8.210 nan 0.000 0.444 358 V N 6.697 126.616 119.914 0.007 0.000 2.769 358 V HA 0.476 4.605 4.120 0.015 0.000 0.312 358 V C -2.022 174.075 176.094 0.005 0.000 1.058 358 V CA -1.480 60.824 62.300 0.007 0.000 0.952 358 V CB 1.780 33.607 31.823 0.006 0.000 1.019 358 V HN 0.626 nan 8.190 nan 0.000 0.445 359 P HA 0.459 nan 4.420 nan 0.000 0.271 359 P C -0.889 176.413 177.300 0.003 0.000 1.216 359 P CA -0.164 62.938 63.100 0.003 0.000 0.776 359 P CB 0.702 32.404 31.700 0.003 0.000 0.881 360 A N 3.767 126.588 122.820 0.002 0.000 2.937 360 A HA 0.347 4.676 4.320 0.015 0.000 0.338 360 A C 0.168 177.753 177.584 0.001 0.000 1.273 360 A CA -0.604 51.434 52.037 0.002 0.000 0.937 360 A CB -0.637 18.364 19.000 0.001 0.000 1.133 360 A HN 0.523 nan 8.150 nan 0.000 0.491 361 I N 2.124 122.694 120.570 0.001 0.000 2.533 361 I HA 0.117 4.296 4.170 0.015 0.000 0.284 361 I C -1.814 174.303 176.117 0.001 0.000 1.109 361 I CA -1.427 59.873 61.300 0.001 0.000 1.412 361 I CB 0.799 38.800 38.000 0.001 0.000 1.396 361 I HN 0.375 nan 8.210 nan 0.000 0.543 362 P HA 0.031 nan 4.420 nan 0.000 0.262 362 P C -0.846 176.455 177.300 0.001 0.000 1.182 362 P CA -0.054 63.047 63.100 0.001 0.000 0.761 362 P CB 0.284 31.985 31.700 0.000 0.000 0.795 363 K N 3.779 124.180 120.400 0.001 0.000 2.401 363 K HA 0.042 4.371 4.320 0.015 0.000 0.278 363 K C 0.885 177.486 176.600 0.001 0.000 1.018 363 K CA -0.155 56.132 56.287 0.001 0.000 0.981 363 K CB 0.310 32.811 32.500 0.001 0.000 0.933 363 K HN 0.589 nan 8.250 nan 0.000 0.477 364 K N -1.111 119.289 120.400 0.001 0.000 3.533 364 K HA -0.189 4.140 4.320 0.015 0.000 0.289 364 K C -0.523 176.078 176.600 0.001 0.000 1.317 364 K CA 0.879 57.167 56.287 0.001 0.000 0.967 364 K CB -1.901 30.600 32.500 0.001 0.000 1.323 364 K HN 0.569 nan 8.250 nan 0.000 0.477 365 A N 1.637 124.457 122.820 0.001 0.000 2.304 365 A HA 0.518 4.847 4.320 0.015 0.000 0.271 365 A C 0.500 178.085 177.584 0.001 0.000 1.091 365 A CA 0.315 52.353 52.037 0.001 0.000 0.812 365 A CB 0.611 19.612 19.000 0.001 0.000 1.056 365 A HN 0.602 nan 8.150 nan 0.000 0.489 366 T N -0.708 113.847 114.554 0.001 0.000 2.817 366 T HA 0.511 4.870 4.350 0.015 0.000 0.293 366 T C -0.113 174.588 174.700 0.002 0.000 0.964 366 T CA -0.054 62.047 62.100 0.001 0.000 1.085 366 T CB 0.430 69.299 68.868 0.001 0.000 0.921 366 T HN 1.718 nan 8.240 nan 0.000 0.502 367 V N 0.213 120.129 119.914 0.002 0.000 2.495 367 V HA 0.638 4.767 4.120 0.015 0.000 0.298 367 V C -1.164 174.931 176.094 0.003 0.000 1.031 367 V CA -0.952 61.350 62.300 0.002 0.000 0.871 367 V CB 1.862 33.686 31.823 0.002 0.000 0.988 367 V HN 0.881 nan 8.190 nan 0.000 0.432 368 D N 3.895 124.297 120.400 0.003 0.000 2.392 368 D HA 0.321 4.970 4.640 0.015 0.000 0.228 368 D C -0.275 176.028 176.300 0.005 0.000 1.074 368 D CA -0.110 53.892 54.000 0.004 0.000 0.838 368 D CB 1.887 42.689 40.800 0.004 0.000 1.067 368 D HN 0.754 nan 8.370 nan 0.000 0.511 369 E N 1.564 121.767 120.200 0.005 0.000 2.166 369 E HA 0.198 4.557 4.350 0.015 0.000 0.279 369 E C -0.310 176.294 176.600 0.007 0.000 1.095 369 E CA -0.115 56.289 56.400 0.006 0.000 0.888 369 E CB 0.588 30.292 29.700 0.006 0.000 1.041 369 E HN 0.357 nan 8.360 nan 0.000 0.414 370 C N 2.802 122.106 119.300 0.008 0.000 2.401 370 C HA 0.604 5.073 4.460 0.015 0.000 0.356 370 C C 0.266 175.263 174.990 0.012 0.000 1.192 370 C CA -0.803 58.220 59.018 0.010 0.000 2.028 370 C CB 1.106 28.851 27.740 0.009 0.000 2.344 370 C HN 0.459 nan 8.230 nan 0.000 0.525 371 V N 1.946 121.868 119.914 0.014 0.000 2.715 371 V HA 0.457 4.586 4.120 0.015 0.000 0.310 371 V C -0.323 175.783 176.094 0.020 0.000 1.054 371 V CA -0.495 61.815 62.300 0.017 0.000 0.928 371 V CB 1.715 33.549 31.823 0.018 0.000 1.007 371 V HN 0.648 nan 8.190 nan 0.000 0.437 372 L N 3.572 124.808 121.223 0.021 0.000 2.276 372 L HA 0.717 5.066 4.340 0.015 0.000 0.286 372 L C 0.369 177.258 176.870 0.032 0.000 1.061 372 L CA -0.085 54.770 54.840 0.025 0.000 0.807 372 L CB 1.297 43.368 42.059 0.021 0.000 1.177 372 L HN 0.804 nan 8.230 nan 0.000 0.429 373 A N 3.053 125.897 122.820 0.041 0.000 2.340 373 A HA 0.475 4.804 4.320 0.015 0.000 0.331 373 A C -0.673 176.951 177.584 0.067 0.000 1.140 373 A CA -0.812 51.253 52.037 0.047 0.000 0.801 373 A CB 0.797 19.822 19.000 0.043 0.000 1.234 373 A HN 0.656 nan 8.150 nan 0.000 0.469 374 D N 0.591 121.028 120.400 0.062 0.000 2.423 374 D HA 0.181 4.830 4.640 0.015 0.000 0.238 374 D C -0.797 175.577 176.300 0.122 0.000 1.142 374 D CA 0.947 54.996 54.000 0.082 0.000 0.884 374 D CB 0.623 41.453 40.800 0.050 0.000 1.199 374 D HN 0.355 nan 8.370 nan 0.000 0.438 375 F N 1.876 121.821 119.950 -0.009 0.000 2.408 375 F HA 0.138 4.674 4.527 0.016 0.000 0.344 375 F C 0.051 175.845 175.800 -0.010 0.000 1.112 375 F CA -0.757 57.237 58.000 -0.011 0.000 1.096 375 F CB 0.854 39.844 39.000 -0.016 0.000 1.129 375 F HN 0.067 nan 8.300 nan 0.000 0.486 376 D N 8.809 128.765 120.400 -0.740 0.000 2.347 376 D HA 0.166 4.815 4.640 0.015 0.000 0.235 376 D C -1.619 174.175 176.300 -0.844 0.000 1.149 376 D CA -1.077 52.581 54.000 -0.569 0.000 0.850 376 D CB 1.583 42.167 40.800 -0.360 0.000 1.061 376 D HN 0.380 nan 8.370 nan 0.000 0.487 377 P HA -0.224 nan 4.420 nan 0.000 0.221 377 P C -0.040 177.155 177.300 -0.175 0.000 1.153 377 P CA 1.476 64.471 63.100 -0.176 0.000 0.858 377 P CB 0.441 32.110 31.700 -0.051 0.000 0.783 378 A N 0.000 122.688 122.820 -0.221 0.000 2.254 378 A HA 0.000 4.329 4.320 0.015 0.000 0.244 378 A CA 0.000 51.955 52.037 -0.137 0.000 0.836 378 A CB 0.000 18.952 19.000 -0.081 0.000 0.831 378 A HN 0.000 nan 8.150 nan 0.000 0.486