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 1j81_1_B DATA FIRST_RESID 24 DATA SEQUENCE NYcNQMMKSR NLTKDRcKPV NTFVHESLAD VQAVcSQKNV AcKNGQTNcY DATA SEQUENCE QSYSTMSITD cRETGSSKYP NcAYKTTQAN KHIIVAcEGN PYVPVHFDAS DATA SEQUENCE V 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 24 N HA 0.000 nan 4.740 nan 0.000 0.220 24 N C 0.000 175.555 175.510 0.075 0.000 1.280 24 N CA 0.000 53.097 53.050 0.078 0.000 0.885 24 N CB 0.000 38.549 38.487 0.103 0.000 1.341 25 Y N 0.303 120.591 120.300 -0.020 0.000 2.151 25 Y HA -0.219 4.317 4.550 -0.022 0.000 0.284 25 Y C 1.825 177.671 175.900 -0.089 0.000 1.166 25 Y CA 2.111 60.173 58.100 -0.064 0.000 1.163 25 Y CB -0.452 37.970 38.460 -0.063 0.000 0.974 25 Y HN 0.661 nan 8.280 nan 0.000 0.511 26 c N 0.594 119.196 118.600 0.004 0.000 2.436 26 c HA -0.184 4.373 4.570 -0.021 0.000 0.277 26 c C 2.460 176.434 174.090 -0.193 0.000 1.241 26 c CA 1.687 57.961 56.329 -0.092 0.000 1.721 26 c CB -1.609 40.974 42.510 0.121 0.000 2.043 26 c HN 0.680 nan 8.230 nan 0.000 0.472 27 N N 0.084 118.769 118.700 -0.024 0.000 2.149 27 N HA -0.194 4.533 4.740 -0.021 0.000 0.188 27 N C 1.802 177.265 175.510 -0.078 0.000 1.019 27 N CA 1.243 54.311 53.050 0.029 0.000 0.857 27 N CB -0.163 38.389 38.487 0.108 0.000 0.997 27 N HN 0.517 nan 8.380 nan 0.000 0.426 28 Q N -0.308 119.406 119.800 -0.143 0.000 2.020 28 Q HA 0.068 4.395 4.340 -0.021 0.000 0.198 28 Q C 1.808 177.645 176.000 -0.272 0.000 0.974 28 Q CA 1.152 56.849 55.803 -0.178 0.000 0.829 28 Q CB 0.030 28.664 28.738 -0.173 0.000 0.894 28 Q HN 0.266 nan 8.270 nan 0.000 0.433 29 M N -0.681 118.616 119.600 -0.504 0.000 2.175 29 M HA -0.083 4.384 4.480 -0.021 0.000 0.264 29 M C 1.839 177.989 176.300 -0.250 0.000 1.063 29 M CA 1.303 56.251 55.300 -0.588 0.000 1.119 29 M CB -0.605 31.182 32.600 -1.355 0.000 1.377 29 M HN 0.333 nan 8.290 nan 0.000 0.415 30 M N -0.482 119.012 119.600 -0.177 0.000 2.117 30 M HA -0.199 4.268 4.480 -0.021 0.000 0.262 30 M C 2.096 178.364 176.300 -0.052 0.000 1.065 30 M CA 1.527 56.781 55.300 -0.077 0.000 1.114 30 M CB -1.256 31.159 32.600 -0.310 0.000 1.361 30 M HN 0.108 nan 8.290 nan 0.000 0.408 31 K N 0.475 120.837 120.400 -0.064 0.000 2.001 31 K HA -0.025 4.282 4.320 -0.021 0.000 0.208 31 K C 2.072 178.656 176.600 -0.027 0.000 1.048 31 K CA 1.873 58.148 56.287 -0.021 0.000 0.932 31 K CB -0.412 32.077 32.500 -0.018 0.000 0.715 31 K HN 0.097 nan 8.250 nan 0.000 0.437 32 S N 0.475 116.139 115.700 -0.061 0.000 2.374 32 S HA -0.099 4.358 4.470 -0.021 0.000 0.227 32 S C 1.448 176.031 174.600 -0.029 0.000 1.037 32 S CA 1.176 59.343 58.200 -0.055 0.000 1.024 32 S CB -0.238 62.905 63.200 -0.095 0.000 0.861 32 S HN 0.241 nan 8.310 nan 0.000 0.456 33 R N 1.659 122.150 120.500 -0.015 0.000 2.346 33 R HA 0.174 4.501 4.340 -0.021 0.000 0.225 33 R C 0.346 176.655 176.300 0.015 0.000 0.987 33 R CA -0.107 56.005 56.100 0.020 0.000 1.106 33 R CB -1.824 28.529 30.300 0.089 0.000 1.090 33 R HN 0.651 nan 8.270 nan 0.000 0.502 34 N N 0.517 119.221 118.700 0.008 0.000 2.758 34 N HA -0.207 4.520 4.740 -0.021 0.000 0.248 34 N C -0.105 175.413 175.510 0.014 0.000 1.076 34 N CA -0.005 53.053 53.050 0.013 0.000 0.696 34 N CB -0.717 37.776 38.487 0.009 0.000 0.979 34 N HN 0.242 nan 8.380 nan 0.000 0.550 35 L N -0.791 120.441 121.223 0.014 0.000 2.500 35 L HA 0.140 4.468 4.340 -0.021 0.000 0.219 35 L C 1.758 178.653 176.870 0.041 0.000 1.057 35 L CA 1.387 56.232 54.840 0.008 0.000 0.854 35 L CB 0.403 42.449 42.059 -0.021 0.000 1.078 35 L HN 0.444 nan 8.230 nan 0.000 0.480 36 T N -5.035 109.557 114.554 0.065 0.000 3.296 36 T HA 0.222 4.559 4.350 -0.021 0.000 0.285 36 T C 1.041 175.845 174.700 0.174 0.000 1.014 36 T CA -0.453 61.732 62.100 0.142 0.000 0.920 36 T CB 0.255 69.232 68.868 0.183 0.000 1.143 36 T HN -0.002 nan 8.240 nan 0.000 0.522 37 K N 1.569 122.045 120.400 0.127 0.000 2.186 37 K HA 0.019 4.326 4.320 -0.021 0.000 0.202 37 K C 0.907 177.636 176.600 0.214 0.000 1.052 37 K CA 1.429 57.799 56.287 0.139 0.000 0.965 37 K CB 0.147 32.692 32.500 0.075 0.000 0.746 37 K HN 0.496 nan 8.250 nan 0.000 0.457 38 D N -0.372 120.104 120.400 0.128 0.000 2.513 38 D HA 0.030 4.657 4.640 -0.021 0.000 0.222 38 D C -0.014 176.096 176.300 -0.316 0.000 1.210 38 D CA -0.378 53.614 54.000 -0.013 0.000 0.825 38 D CB 0.204 40.980 40.800 -0.040 0.000 1.037 38 D HN 0.140 nan 8.370 nan 0.000 0.506 39 R N -2.171 118.247 120.500 -0.137 0.000 3.012 39 R HA 0.461 4.789 4.340 -0.021 0.000 0.287 39 R C -1.915 174.472 176.300 0.145 0.000 0.990 39 R CA -0.881 55.099 56.100 -0.200 0.000 0.839 39 R CB -0.005 30.202 30.300 -0.155 0.000 1.317 39 R HN -0.053 nan 8.270 nan 0.000 0.518 40 c N 1.425 120.124 118.600 0.164 0.000 2.264 40 c HA 0.475 5.032 4.570 -0.021 0.000 0.324 40 c C -0.086 174.104 174.090 0.167 0.000 1.267 40 c CA -0.479 55.984 56.329 0.223 0.000 1.618 40 c CB 0.664 43.280 42.510 0.176 0.000 2.278 40 c HN 0.616 nan 8.230 nan 0.000 0.499 41 K N 3.987 124.521 120.400 0.224 0.000 2.258 41 K HA 0.224 4.531 4.320 -0.021 0.000 0.284 41 K C -1.652 175.087 176.600 0.232 0.000 1.051 41 K CA -1.234 55.146 56.287 0.156 0.000 0.923 41 K CB 1.239 33.792 32.500 0.089 0.000 1.046 41 K HN 0.315 nan 8.250 nan 0.000 0.474 42 P HA -0.200 nan 4.420 nan 0.000 0.214 42 P C -0.139 177.271 177.300 0.182 0.000 1.163 42 P CA 0.974 64.146 63.100 0.119 0.000 0.889 42 P CB 0.073 31.808 31.700 0.059 0.000 0.790 43 V N -4.894 115.093 119.914 0.122 0.000 3.007 43 V HA 0.777 4.884 4.120 -0.021 0.000 0.311 43 V C -0.964 175.119 176.094 -0.020 0.000 1.120 43 V CA -1.134 61.218 62.300 0.087 0.000 0.980 43 V CB 2.033 33.887 31.823 0.053 0.000 1.033 43 V HN -0.045 nan 8.190 nan 0.000 0.429 44 N N -0.092 118.546 118.700 -0.105 0.000 2.516 44 N HA 0.611 5.339 4.740 -0.021 0.000 0.268 44 N C -1.315 173.941 175.510 -0.424 0.000 1.096 44 N CA -0.183 52.676 53.050 -0.317 0.000 0.954 44 N CB 2.528 40.757 38.487 -0.431 0.000 1.676 44 N HN 0.969 nan 8.380 nan 0.000 0.490 45 T N 2.423 116.600 114.554 -0.629 0.000 2.823 45 T HA 0.546 4.883 4.350 -0.021 0.000 0.279 45 T C -1.042 173.195 174.700 -0.772 0.000 0.998 45 T CA -0.167 61.560 62.100 -0.621 0.000 0.994 45 T CB 0.305 68.685 68.868 -0.813 0.000 0.960 45 T HN 0.238 nan 8.240 nan 0.000 0.448 46 F N 1.678 121.462 119.950 -0.276 0.000 2.458 46 F HA 0.547 5.066 4.527 -0.015 0.000 0.336 46 F C 0.028 175.576 175.800 -0.421 0.000 1.114 46 F CA -1.035 56.799 58.000 -0.276 0.000 0.987 46 F CB 1.465 40.402 39.000 -0.106 0.000 1.130 46 F HN 0.192 nan 8.300 nan 0.000 0.458 47 V N 3.441 123.251 119.914 -0.173 0.000 2.394 47 V HA 0.216 4.323 4.120 -0.021 0.000 0.282 47 V C 0.124 176.080 176.094 -0.230 0.000 1.031 47 V CA -0.764 61.432 62.300 -0.174 0.000 0.881 47 V CB 0.963 32.785 31.823 -0.002 0.000 0.982 47 V HN 0.679 nan 8.190 nan 0.000 0.451 48 H N 3.098 122.210 119.070 0.069 0.000 2.591 48 H HA 0.418 4.962 4.556 -0.020 0.000 0.302 48 H C -0.061 175.286 175.328 0.032 0.000 1.163 48 H CA -0.189 55.882 56.048 0.039 0.000 1.049 48 H CB 0.312 30.073 29.762 -0.003 0.000 1.543 48 H HN 0.627 nan 8.280 nan 0.000 0.523 49 E N 0.833 121.097 120.200 0.106 0.000 2.320 49 E HA 0.215 4.553 4.350 -0.021 0.000 0.264 49 E C 0.221 176.861 176.600 0.067 0.000 0.923 49 E CA -0.712 55.736 56.400 0.081 0.000 0.796 49 E CB 2.158 31.899 29.700 0.068 0.000 1.262 49 E HN 0.273 nan 8.360 nan 0.000 0.428 50 S N 0.334 116.067 115.700 0.054 0.000 2.576 50 S HA -0.033 4.424 4.470 -0.021 0.000 0.272 50 S C 1.162 175.786 174.600 0.041 0.000 1.352 50 S CA -0.427 57.800 58.200 0.045 0.000 1.021 50 S CB 0.467 63.688 63.200 0.036 0.000 0.887 50 S HN 0.546 nan 8.310 nan 0.000 0.542 51 L N 2.303 123.547 121.223 0.035 0.000 2.131 51 L HA 0.107 4.434 4.340 -0.021 0.000 0.210 51 L C 2.498 179.382 176.870 0.023 0.000 1.092 51 L CA 2.242 57.099 54.840 0.028 0.000 0.759 51 L CB -1.364 40.709 42.059 0.023 0.000 0.903 51 L HN 0.936 nan 8.230 nan 0.000 0.435 52 A N -1.008 121.826 122.820 0.023 0.000 1.930 52 A HA -0.161 4.146 4.320 -0.021 0.000 0.217 52 A C 1.936 179.535 177.584 0.024 0.000 1.175 52 A CA 1.625 53.674 52.037 0.020 0.000 0.627 52 A CB -0.654 18.357 19.000 0.020 0.000 0.815 52 A HN 0.488 nan 8.150 nan 0.000 0.443 53 D N -0.486 119.932 120.400 0.031 0.000 2.224 53 D HA -0.052 4.576 4.640 -0.021 0.000 0.205 53 D C 1.933 178.256 176.300 0.038 0.000 0.965 53 D CA 1.074 55.097 54.000 0.039 0.000 0.852 53 D CB -0.056 40.771 40.800 0.045 0.000 0.947 53 D HN 0.238 nan 8.370 nan 0.000 0.494 54 V N 0.454 120.389 119.914 0.035 0.000 2.591 54 V HA -0.143 3.965 4.120 -0.021 0.000 0.249 54 V C 2.219 178.319 176.094 0.010 0.000 1.053 54 V CA 1.163 63.484 62.300 0.034 0.000 1.068 54 V CB -0.381 31.470 31.823 0.046 0.000 0.689 54 V HN 0.147 nan 8.190 nan 0.000 0.462 55 Q N 0.047 119.849 119.800 0.003 0.000 2.297 55 Q HA -0.034 4.293 4.340 -0.021 0.000 0.204 55 Q C 2.337 178.321 176.000 -0.025 0.000 0.962 55 Q CA 1.281 57.072 55.803 -0.019 0.000 0.879 55 Q CB -0.295 28.436 28.738 -0.011 0.000 0.947 55 Q HN 0.666 nan 8.270 nan 0.000 0.462 56 A N 0.336 123.154 122.820 -0.004 0.000 2.015 56 A HA -0.107 4.201 4.320 -0.021 0.000 0.219 56 A C 2.202 179.772 177.584 -0.023 0.000 1.163 56 A CA 0.903 52.941 52.037 0.002 0.000 0.646 56 A CB -0.416 18.604 19.000 0.033 0.000 0.806 56 A HN 0.212 nan 8.150 nan 0.000 0.448 57 V N -0.863 119.032 119.914 -0.030 0.000 2.568 57 V HA -0.313 3.795 4.120 -0.021 0.000 0.253 57 V C 2.306 178.307 176.094 -0.155 0.000 1.072 57 V CA 1.751 64.017 62.300 -0.056 0.000 1.084 57 V CB -1.277 30.533 31.823 -0.021 0.000 0.676 57 V HN 0.703 nan 8.190 nan 0.000 0.469 58 c N 0.890 119.357 118.600 -0.222 0.000 2.443 58 c HA -0.033 4.524 4.570 -0.021 0.000 0.290 58 c C 2.317 175.996 174.090 -0.684 0.000 1.476 58 c CA 1.148 57.190 56.329 -0.479 0.000 1.772 58 c CB -1.574 40.763 42.510 -0.288 0.000 1.714 58 c HN 0.738 nan 8.230 nan 0.000 0.562 59 S N -1.693 113.793 115.700 -0.356 0.000 2.749 59 S HA 0.227 4.684 4.470 -0.021 0.000 0.246 59 S C 0.336 174.886 174.600 -0.084 0.000 1.023 59 S CA -0.418 57.646 58.200 -0.226 0.000 1.012 59 S CB 0.033 63.190 63.200 -0.071 0.000 0.942 59 S HN 0.683 nan 8.310 nan 0.000 0.531 60 Q N 1.198 120.928 119.800 -0.117 0.000 3.065 60 Q HA 0.402 4.730 4.340 -0.021 0.000 0.207 60 Q C -0.418 175.536 176.000 -0.077 0.000 1.165 60 Q CA -0.798 54.898 55.803 -0.177 0.000 0.371 60 Q CB 0.046 28.521 28.738 -0.439 0.000 5.665 60 Q HN 0.117 nan 8.270 nan 0.000 0.313 61 K N 2.537 122.747 120.400 -0.315 0.000 2.336 61 K HA 0.021 4.329 4.320 -0.021 0.000 0.290 61 K C -0.591 175.998 176.600 -0.018 0.000 1.067 61 K CA 0.304 56.511 56.287 -0.134 0.000 0.962 61 K CB -0.384 31.976 32.500 -0.234 0.000 1.008 61 K HN 0.383 nan 8.250 nan 0.000 0.467 62 N N 4.269 122.949 118.700 -0.033 0.000 2.420 62 N HA 0.164 4.892 4.740 -0.021 0.000 0.262 62 N C -0.428 174.913 175.510 -0.281 0.000 1.144 62 N CA -0.321 52.500 53.050 -0.381 0.000 0.952 62 N CB 0.504 38.833 38.487 -0.264 0.000 1.081 62 N HN 0.368 nan 8.380 nan 0.000 0.480 63 V N 0.680 120.392 119.914 -0.338 0.000 3.119 63 V HA 0.893 5.000 4.120 -0.021 0.000 0.311 63 V C -0.429 175.541 176.094 -0.208 0.000 1.259 63 V CA -1.120 61.054 62.300 -0.210 0.000 1.067 63 V CB 0.931 32.657 31.823 -0.162 0.000 1.123 63 V HN 0.630 nan 8.190 nan 0.000 0.463 64 A N -0.299 122.436 122.820 -0.141 0.000 2.305 64 A HA 0.700 5.007 4.320 -0.021 0.000 0.322 64 A C 0.134 177.655 177.584 -0.105 0.000 1.187 64 A CA -0.366 51.602 52.037 -0.116 0.000 0.825 64 A CB 0.381 19.331 19.000 -0.083 0.000 1.164 64 A HN 1.144 nan 8.150 nan 0.000 0.498 65 c N 1.960 120.502 118.600 -0.096 0.000 2.657 65 c HA 0.201 4.758 4.570 -0.021 0.000 0.404 65 c C 2.210 176.258 174.090 -0.069 0.000 1.291 65 c CA -0.178 56.100 56.329 -0.085 0.000 2.218 65 c CB 0.278 42.743 42.510 -0.075 0.000 2.687 65 c HN 1.055 nan 8.230 nan 0.000 0.634 66 K N 2.191 122.553 120.400 -0.064 0.000 2.218 66 K HA -0.226 4.081 4.320 -0.021 0.000 0.205 66 K C 1.189 177.761 176.600 -0.046 0.000 1.046 66 K CA 2.289 58.546 56.287 -0.050 0.000 0.933 66 K CB -0.439 32.035 32.500 -0.042 0.000 0.728 66 K HN 0.788 nan 8.250 nan 0.000 0.454 67 N N 0.538 119.207 118.700 -0.052 0.000 2.550 67 N HA -0.035 4.693 4.740 -0.021 0.000 0.186 67 N C 1.274 176.759 175.510 -0.042 0.000 1.110 67 N CA 1.247 54.269 53.050 -0.048 0.000 0.912 67 N CB 0.311 38.763 38.487 -0.058 0.000 0.968 67 N HN 0.545 nan 8.380 nan 0.000 0.448 68 G N -1.119 107.654 108.800 -0.044 0.000 2.254 68 G HA2 -0.256 3.692 3.960 -0.021 0.000 0.225 68 G HA3 -0.256 3.692 3.960 -0.021 0.000 0.225 68 G C -0.025 174.849 174.900 -0.042 0.000 1.003 68 G CA -0.026 45.050 45.100 -0.040 0.000 0.622 68 G HN 0.382 nan 8.290 nan 0.000 0.507 69 Q N 0.636 120.410 119.800 -0.043 0.000 2.584 69 Q HA 0.395 4.722 4.340 -0.021 0.000 0.235 69 Q C 1.206 177.174 176.000 -0.054 0.000 1.079 69 Q CA 1.421 57.202 55.803 -0.038 0.000 0.977 69 Q CB 0.575 29.295 28.738 -0.030 0.000 1.293 69 Q HN 0.766 nan 8.270 nan 0.000 0.553 70 T N -2.228 112.295 114.554 -0.051 0.000 3.339 70 T HA 0.113 4.450 4.350 -0.021 0.000 0.292 70 T C 0.154 174.789 174.700 -0.109 0.000 1.012 70 T CA -0.635 61.411 62.100 -0.090 0.000 0.937 70 T CB -0.269 68.552 68.868 -0.078 0.000 1.164 70 T HN 0.530 nan 8.240 nan 0.000 0.509 71 N N 0.744 119.414 118.700 -0.049 0.000 2.671 71 N HA 0.242 4.969 4.740 -0.021 0.000 0.303 71 N C -0.650 174.846 175.510 -0.023 0.000 1.351 71 N CA -0.399 52.680 53.050 0.049 0.000 0.991 71 N CB -0.453 38.136 38.487 0.169 0.000 1.307 71 N HN 0.276 nan 8.380 nan 0.000 0.512 72 c N 0.510 118.949 118.600 -0.269 0.000 2.493 72 c HA 0.618 5.175 4.570 -0.021 0.000 0.326 72 c C -0.933 172.820 174.090 -0.561 0.000 1.200 72 c CA -0.496 55.695 56.329 -0.230 0.000 1.739 72 c CB 0.298 42.708 42.510 -0.165 0.000 2.300 72 c HN 0.481 nan 8.230 nan 0.000 0.500 73 Y N 0.964 121.215 120.300 -0.081 0.000 2.457 73 Y HA 0.489 5.026 4.550 -0.021 0.000 0.343 73 Y C -0.048 175.771 175.900 -0.135 0.000 0.994 73 Y CA -0.486 57.555 58.100 -0.098 0.000 1.031 73 Y CB 1.247 39.660 38.460 -0.078 0.000 1.246 73 Y HN 0.623 nan 8.280 nan 0.000 0.449 74 Q N 2.059 121.834 119.800 -0.043 0.000 2.241 74 Q HA 0.490 4.817 4.340 -0.021 0.000 0.254 74 Q C -0.557 175.375 176.000 -0.113 0.000 0.917 74 Q CA -0.831 54.920 55.803 -0.086 0.000 0.919 74 Q CB 1.185 29.846 28.738 -0.128 0.000 1.237 74 Q HN 0.781 nan 8.270 nan 0.000 0.434 75 S N 3.031 118.715 115.700 -0.027 0.000 2.549 75 S HA 0.078 4.535 4.470 -0.021 0.000 0.279 75 S C 0.426 175.082 174.600 0.094 0.000 1.321 75 S CA -0.456 57.751 58.200 0.011 0.000 1.054 75 S CB 0.379 63.638 63.200 0.099 0.000 0.899 75 S HN 0.687 nan 8.310 nan 0.000 0.497 76 Y N 2.746 123.126 120.300 0.134 0.000 2.151 76 Y HA -0.100 4.439 4.550 -0.019 0.000 0.284 76 Y C 1.948 177.995 175.900 0.245 0.000 1.166 76 Y CA 1.373 59.547 58.100 0.124 0.000 1.163 76 Y CB -0.757 37.752 38.460 0.083 0.000 0.974 76 Y HN 0.896 nan 8.280 nan 0.000 0.511 77 S N -1.034 114.886 115.700 0.368 0.000 2.718 77 S HA 0.520 4.977 4.470 -0.021 0.000 0.300 77 S C 0.014 174.601 174.600 -0.023 0.000 1.117 77 S CA -0.515 57.813 58.200 0.213 0.000 1.002 77 S CB 1.647 64.923 63.200 0.128 0.000 1.092 77 S HN 0.221 nan 8.310 nan 0.000 0.542 78 T N -0.380 114.009 114.554 -0.276 0.000 2.904 78 T HA 0.632 4.970 4.350 -0.021 0.000 0.290 78 T C -0.135 174.503 174.700 -0.103 0.000 1.018 78 T CA -0.667 61.216 62.100 -0.363 0.000 1.075 78 T CB 0.107 68.763 68.868 -0.354 0.000 0.986 78 T HN 0.672 nan 8.240 nan 0.000 0.523 79 M N 1.578 121.149 119.600 -0.048 0.000 2.644 79 M HA 0.424 4.891 4.480 -0.021 0.000 0.304 79 M C 0.171 176.496 176.300 0.041 0.000 1.215 79 M CA -0.937 54.374 55.300 0.019 0.000 0.871 79 M CB 2.599 35.230 32.600 0.052 0.000 1.740 79 M HN 0.745 nan 8.290 nan 0.000 0.464 80 S N 2.211 117.953 115.700 0.071 0.000 2.528 80 S HA 0.636 5.093 4.470 -0.021 0.000 0.277 80 S C -0.777 173.912 174.600 0.149 0.000 1.297 80 S CA -0.508 57.761 58.200 0.115 0.000 1.052 80 S CB -0.217 63.066 63.200 0.139 0.000 0.917 80 S HN 0.503 nan 8.310 nan 0.000 0.492 81 I N 1.424 122.083 120.570 0.149 0.000 3.006 81 I HA 0.641 4.798 4.170 -0.021 0.000 0.306 81 I C -0.866 175.324 176.117 0.122 0.000 1.250 81 I CA -0.597 60.745 61.300 0.069 0.000 0.996 81 I CB 2.273 40.305 38.000 0.053 0.000 1.261 81 I HN 0.360 nan 8.210 nan 0.000 0.442 82 T N 2.308 116.924 114.554 0.102 0.000 2.809 82 T HA 0.382 4.719 4.350 -0.021 0.000 0.284 82 T C -1.176 173.623 174.700 0.165 0.000 0.992 82 T CA -0.131 62.076 62.100 0.178 0.000 0.957 82 T CB 0.946 69.971 68.868 0.262 0.000 0.942 82 T HN 0.830 nan 8.240 nan 0.000 0.439 83 D N 1.788 122.262 120.400 0.124 0.000 2.249 83 D HA 0.375 5.003 4.640 -0.021 0.000 0.246 83 D C -0.697 175.689 176.300 0.143 0.000 1.114 83 D CA -0.369 53.686 54.000 0.091 0.000 0.854 83 D CB 0.535 41.382 40.800 0.078 0.000 1.132 83 D HN 0.447 nan 8.370 nan 0.000 0.461 84 c N 4.784 123.460 118.600 0.127 0.000 2.281 84 c HA 0.583 5.141 4.570 -0.021 0.000 0.323 84 c C 0.016 174.252 174.090 0.243 0.000 1.270 84 c CA -0.785 55.656 56.329 0.187 0.000 1.559 84 c CB -0.220 42.347 42.510 0.095 0.000 2.239 84 c HN 0.624 nan 8.230 nan 0.000 0.488 85 R N 2.028 122.704 120.500 0.294 0.000 2.534 85 R HA 0.334 4.662 4.340 -0.021 0.000 0.301 85 R C -0.246 176.150 176.300 0.161 0.000 0.961 85 R CA -0.315 55.920 56.100 0.225 0.000 0.871 85 R CB 0.943 31.314 30.300 0.118 0.000 1.170 85 R HN 0.790 nan 8.270 nan 0.000 0.446 86 E N 1.770 121.971 120.200 0.001 0.000 2.413 86 E HA -0.009 4.328 4.350 -0.021 0.000 0.263 86 E C -0.122 176.382 176.600 -0.160 0.000 1.015 86 E CA 0.268 56.468 56.400 -0.334 0.000 0.916 86 E CB 0.811 30.329 29.700 -0.303 0.000 0.947 86 E HN 0.650 nan 8.360 nan 0.000 0.440 87 T N 0.078 114.524 114.554 -0.181 0.000 2.788 87 T HA 0.186 4.523 4.350 -0.021 0.000 0.287 87 T C 1.264 175.917 174.700 -0.078 0.000 1.007 87 T CA -0.376 61.672 62.100 -0.088 0.000 1.005 87 T CB 1.308 70.133 68.868 -0.072 0.000 1.012 87 T HN 0.501 nan 8.240 nan 0.000 0.530 88 G N -0.193 108.580 108.800 -0.044 0.000 2.598 88 G HA2 -0.046 3.901 3.960 -0.021 0.000 0.215 88 G HA3 -0.046 3.901 3.960 -0.021 0.000 0.215 88 G C 1.536 176.414 174.900 -0.036 0.000 1.131 88 G CA 0.566 45.645 45.100 -0.034 0.000 0.785 88 G HN 0.872 nan 8.290 nan 0.000 0.539 89 S N -0.485 115.189 115.700 -0.044 0.000 2.456 89 S HA 0.189 4.647 4.470 -0.021 0.000 0.224 89 S C 1.363 175.933 174.600 -0.050 0.000 1.035 89 S CA 0.442 58.618 58.200 -0.039 0.000 0.940 89 S CB -0.147 63.033 63.200 -0.033 0.000 0.799 89 S HN 0.181 nan 8.310 nan 0.000 0.508 90 S N 2.362 118.013 115.700 -0.081 0.000 2.642 90 S HA 0.192 4.650 4.470 -0.021 0.000 0.308 90 S C -0.354 174.214 174.600 -0.053 0.000 1.255 90 S CA 0.175 58.315 58.200 -0.099 0.000 1.057 90 S CB -0.159 62.919 63.200 -0.204 0.000 0.785 90 S HN 0.410 nan 8.310 nan 0.000 0.500 91 K N 4.001 124.384 120.400 -0.027 0.000 2.550 91 K HA 0.162 4.470 4.320 -0.021 0.000 0.252 91 K C -1.476 175.150 176.600 0.043 0.000 0.943 91 K CA -0.693 55.605 56.287 0.019 0.000 0.806 91 K CB 1.089 33.595 32.500 0.011 0.000 1.289 91 K HN 0.723 nan 8.250 nan 0.000 0.435 92 Y N 5.609 125.903 120.300 -0.009 0.000 2.712 92 Y HA 0.045 4.584 4.550 -0.019 0.000 0.333 92 Y C -1.177 174.724 175.900 0.002 0.000 1.225 92 Y CA -0.528 57.574 58.100 0.004 0.000 1.499 92 Y CB 0.863 39.329 38.460 0.009 0.000 1.288 92 Y HN 0.467 nan 8.280 nan 0.000 0.575 93 P HA -0.055 nan 4.420 nan 0.000 0.240 93 P C -0.767 176.282 177.300 -0.418 0.000 1.190 93 P CA 0.732 63.171 63.100 -1.102 0.000 0.781 93 P CB 0.260 31.409 31.700 -0.917 0.000 0.931 94 N N 0.888 119.461 118.700 -0.212 0.000 2.968 94 N HA 0.083 4.811 4.740 -0.021 0.000 0.271 94 N C -0.069 175.407 175.510 -0.056 0.000 1.174 94 N CA -0.030 52.958 53.050 -0.105 0.000 1.096 94 N CB -0.405 38.035 38.487 -0.078 0.000 1.403 94 N HN 0.117 nan 8.380 nan 0.000 0.522 95 c N 1.009 119.601 118.600 -0.013 0.000 2.644 95 c HA 0.627 5.184 4.570 -0.021 0.000 0.417 95 c C 1.074 175.135 174.090 -0.049 0.000 1.304 95 c CA -0.812 55.510 56.329 -0.010 0.000 2.035 95 c CB -0.250 42.366 42.510 0.176 0.000 2.673 95 c HN 0.641 nan 8.230 nan 0.000 0.602 96 A N 2.476 125.148 122.820 -0.248 0.000 2.374 96 A HA 0.792 5.099 4.320 -0.021 0.000 0.305 96 A C -1.407 175.929 177.584 -0.413 0.000 1.053 96 A CA -0.367 51.568 52.037 -0.169 0.000 0.726 96 A CB 0.657 19.595 19.000 -0.103 0.000 1.229 96 A HN 0.802 nan 8.150 nan 0.000 0.431 97 Y N 0.695 121.016 120.300 0.035 0.000 2.524 97 Y HA 0.579 5.114 4.550 -0.025 0.000 0.344 97 Y C 0.342 176.273 175.900 0.052 0.000 1.012 97 Y CA -0.622 57.507 58.100 0.048 0.000 1.068 97 Y CB 2.183 40.681 38.460 0.064 0.000 1.249 97 Y HN 0.647 nan 8.280 nan 0.000 0.468 98 K N 1.341 121.859 120.400 0.197 0.000 2.235 98 K HA 0.444 4.752 4.320 -0.021 0.000 0.266 98 K C -1.211 175.492 176.600 0.172 0.000 0.980 98 K CA -0.395 55.974 56.287 0.138 0.000 0.849 98 K CB 0.923 33.476 32.500 0.088 0.000 1.098 98 K HN 0.720 nan 8.250 nan 0.000 0.445 99 T N 2.859 117.503 114.554 0.150 0.000 2.744 99 T HA 0.243 4.580 4.350 -0.021 0.000 0.291 99 T C -0.712 174.052 174.700 0.107 0.000 0.957 99 T CA -0.330 61.864 62.100 0.156 0.000 1.002 99 T CB 1.217 70.185 68.868 0.167 0.000 0.919 99 T HN 0.467 nan 8.240 nan 0.000 0.468 100 T N 3.623 118.241 114.554 0.107 0.000 2.963 100 T HA 0.325 4.663 4.350 -0.021 0.000 0.328 100 T C -0.274 174.467 174.700 0.069 0.000 1.048 100 T CA -0.747 61.398 62.100 0.075 0.000 1.033 100 T CB 1.350 70.262 68.868 0.073 0.000 1.010 100 T HN 0.518 nan 8.240 nan 0.000 0.469 101 Q N 2.558 122.384 119.800 0.043 0.000 2.299 101 Q HA 0.746 5.073 4.340 -0.021 0.000 0.246 101 Q C -0.658 175.365 176.000 0.038 0.000 0.935 101 Q CA -0.166 55.657 55.803 0.034 0.000 0.887 101 Q CB 0.837 29.567 28.738 -0.015 0.000 1.223 101 Q HN 0.879 nan 8.270 nan 0.000 0.439 102 A N 3.383 126.233 122.820 0.049 0.000 2.540 102 A HA 0.553 4.860 4.320 -0.021 0.000 0.291 102 A C -1.682 175.928 177.584 0.043 0.000 1.083 102 A CA -0.928 51.134 52.037 0.041 0.000 0.650 102 A CB 1.207 20.235 19.000 0.047 0.000 1.292 102 A HN 0.815 nan 8.150 nan 0.000 0.435 103 N N 0.951 119.664 118.700 0.023 0.000 2.483 103 N HA 0.502 5.230 4.740 -0.021 0.000 0.267 103 N C -1.404 174.091 175.510 -0.025 0.000 0.998 103 N CA -0.367 52.685 53.050 0.003 0.000 0.918 103 N CB 1.772 40.251 38.487 -0.013 0.000 1.215 103 N HN 0.567 nan 8.380 nan 0.000 0.500 104 K N 0.695 121.078 120.400 -0.029 0.000 2.522 104 K HA 0.372 4.679 4.320 -0.021 0.000 0.275 104 K C -1.026 175.521 176.600 -0.089 0.000 1.006 104 K CA -0.849 55.406 56.287 -0.053 0.000 0.890 104 K CB 1.955 34.483 32.500 0.047 0.000 1.475 104 K HN 0.383 nan 8.250 nan 0.000 0.441 105 H N 1.605 120.698 119.070 0.039 0.000 2.722 105 H HA 0.181 4.724 4.556 -0.022 0.000 0.328 105 H C 0.090 175.414 175.328 -0.006 0.000 1.067 105 H CA 0.049 56.108 56.048 0.019 0.000 1.447 105 H CB 0.454 30.218 29.762 0.003 0.000 1.469 105 H HN 0.475 nan 8.280 nan 0.000 0.544 106 I N 0.535 121.152 120.570 0.079 0.000 2.577 106 I HA 0.500 4.657 4.170 -0.021 0.000 0.305 106 I C -0.426 175.600 176.117 -0.152 0.000 0.986 106 I CA -0.810 60.454 61.300 -0.059 0.000 1.189 106 I CB 1.328 39.331 38.000 0.006 0.000 1.355 106 I HN 0.309 nan 8.210 nan 0.000 0.476 107 I N 5.853 126.211 120.570 -0.354 0.000 2.439 107 I HA 0.485 4.643 4.170 -0.021 0.000 0.285 107 I C -0.546 175.349 176.117 -0.370 0.000 1.021 107 I CA -0.818 60.318 61.300 -0.273 0.000 1.091 107 I CB 1.908 39.775 38.000 -0.221 0.000 1.242 107 I HN 0.580 nan 8.210 nan 0.000 0.439 108 V N 2.549 122.349 119.914 -0.190 0.000 2.914 108 V HA 0.936 5.044 4.120 -0.021 0.000 0.314 108 V C -0.091 175.988 176.094 -0.025 0.000 1.084 108 V CA -0.834 61.390 62.300 -0.127 0.000 0.963 108 V CB 1.776 33.557 31.823 -0.069 0.000 1.025 108 V HN 0.725 nan 8.190 nan 0.000 0.432 109 A N 2.000 124.822 122.820 0.002 0.000 2.274 109 A HA 0.732 5.039 4.320 -0.021 0.000 0.309 109 A C -0.047 177.517 177.584 -0.034 0.000 1.226 109 A CA -0.318 51.735 52.037 0.027 0.000 0.853 109 A CB 0.110 19.155 19.000 0.076 0.000 1.146 109 A HN 1.121 nan 8.150 nan 0.000 0.518 110 c N 2.049 120.582 118.600 -0.111 0.000 2.435 110 c HA 0.908 5.466 4.570 -0.021 0.000 0.333 110 c C 0.048 173.825 174.090 -0.522 0.000 1.202 110 c CA -0.410 55.626 56.329 -0.489 0.000 1.830 110 c CB 0.651 42.552 42.510 -1.014 0.000 2.326 110 c HN 1.004 nan 8.230 nan 0.000 0.507 111 E N 0.787 120.716 120.200 -0.452 0.000 2.422 111 E HA 0.591 4.928 4.350 -0.021 0.000 0.280 111 E C -0.387 176.240 176.600 0.044 0.000 1.091 111 E CA -0.297 56.085 56.400 -0.030 0.000 0.849 111 E CB 1.041 30.774 29.700 0.054 0.000 1.353 111 E HN 1.629 nan 8.360 nan 0.000 0.449 112 G N 0.870 109.768 108.800 0.164 0.000 2.631 112 G HA2 -0.031 3.916 3.960 -0.021 0.000 0.504 112 G HA3 -0.031 3.916 3.960 -0.021 0.000 0.504 112 G C -1.250 173.747 174.900 0.162 0.000 1.306 112 G CA -0.283 44.886 45.100 0.116 0.000 0.897 112 G HN 0.837 nan 8.290 nan 0.000 0.520 113 N N 0.994 119.750 118.700 0.093 0.000 2.533 113 N HA 0.634 5.361 4.740 -0.021 0.000 0.289 113 N C -1.392 174.148 175.510 0.049 0.000 1.103 113 N CA -0.735 52.361 53.050 0.077 0.000 0.877 113 N CB 1.346 39.862 38.487 0.049 0.000 1.419 113 N HN 0.737 nan 8.380 nan 0.000 0.517 114 P HA 0.056 nan 4.420 nan 0.000 0.271 114 P C -0.989 176.388 177.300 0.128 0.000 1.238 114 P CA -0.056 63.087 63.100 0.072 0.000 0.794 114 P CB 0.415 32.143 31.700 0.045 0.000 0.959 115 Y N 1.308 121.591 120.300 -0.029 0.000 2.556 115 Y HA 0.342 4.880 4.550 -0.020 0.000 0.352 115 Y C 0.231 176.102 175.900 -0.048 0.000 1.006 115 Y CA -0.525 57.552 58.100 -0.038 0.000 1.277 115 Y CB -0.274 38.149 38.460 -0.062 0.000 1.136 115 Y HN 0.208 nan 8.280 nan 0.000 0.523 116 V N 3.983 123.801 119.914 -0.159 0.000 3.074 116 V HA 0.767 4.874 4.120 -0.021 0.000 0.314 116 V C -2.896 173.066 176.094 -0.220 0.000 1.117 116 V CA -3.338 58.868 62.300 -0.157 0.000 1.014 116 V CB 1.950 33.729 31.823 -0.073 0.000 1.057 116 V HN 0.456 nan 8.190 nan 0.000 0.438 117 P HA 0.310 nan 4.420 nan 0.000 0.271 117 P C 0.468 177.697 177.300 -0.119 0.000 1.216 117 P CA 0.199 63.226 63.100 -0.121 0.000 0.771 117 P CB 1.119 32.788 31.700 -0.052 0.000 0.864 118 V N -0.673 119.157 119.914 -0.141 0.000 3.562 118 V HA 0.351 4.458 4.120 -0.021 0.000 0.270 118 V C 0.246 176.063 176.094 -0.462 0.000 1.418 118 V CA 0.636 62.779 62.300 -0.263 0.000 1.033 118 V CB -0.476 31.195 31.823 -0.254 0.000 0.820 118 V HN 0.457 nan 8.190 nan 0.000 0.441 119 H N -0.408 118.661 119.070 -0.001 0.000 2.930 119 H HA 0.526 5.081 4.556 -0.001 0.000 0.371 119 H C -1.923 173.445 175.328 0.067 0.000 1.169 119 H CA -0.763 55.304 56.048 0.032 0.000 1.157 119 H CB 2.564 32.331 29.762 0.008 0.000 1.789 119 H HN 0.272 nan 8.280 nan 0.000 0.547 120 F N 2.216 122.218 119.950 0.088 0.000 2.415 120 F HA 0.143 4.653 4.527 -0.028 0.000 0.348 120 F C 1.109 176.925 175.800 0.027 0.000 1.119 120 F CA -0.053 57.962 58.000 0.024 0.000 1.069 120 F CB 0.755 39.743 39.000 -0.019 0.000 1.124 120 F HN 0.561 nan 8.300 nan 0.000 0.472 121 D N 3.525 123.757 120.400 -0.280 0.000 2.338 121 D HA 0.298 4.926 4.640 -0.021 0.000 0.224 121 D C 0.032 176.238 176.300 -0.156 0.000 0.967 121 D CA 0.904 54.809 54.000 -0.157 0.000 0.896 121 D CB 0.798 41.503 40.800 -0.159 0.000 1.028 121 D HN 0.603 nan 8.370 nan 0.000 0.493 122 A N -0.450 122.142 122.820 -0.381 0.000 2.410 122 A HA 0.496 4.804 4.320 -0.021 0.000 0.300 122 A C -1.621 175.837 177.584 -0.212 0.000 1.077 122 A CA -0.187 51.757 52.037 -0.155 0.000 0.610 122 A CB 0.964 19.922 19.000 -0.070 0.000 1.371 122 A HN 0.126 nan 8.150 nan 0.000 0.510 123 S N -0.455 115.257 115.700 0.019 0.000 2.668 123 S HA 0.658 5.115 4.470 -0.021 0.000 0.277 123 S C -0.345 174.303 174.600 0.080 0.000 1.170 123 S CA -0.040 58.205 58.200 0.075 0.000 0.994 123 S CB 0.453 63.782 63.200 0.215 0.000 1.051 123 S HN 2.125 nan 8.310 nan 0.000 0.484 124 V N 0.000 119.970 119.914 0.094 0.000 2.409 124 V HA 0.000 4.107 4.120 -0.021 0.000 0.244 124 V CA 0.000 62.364 62.300 0.107 0.000 1.235 124 V CB 0.000 31.875 31.823 0.088 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556