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 1d5e_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 0.000 175.554 175.510 0.074 0.000 1.280 24 N CA 0.000 53.097 53.050 0.079 0.000 0.885 24 N CB 0.000 38.541 38.487 0.090 0.000 1.341 25 Y N 6.249 126.537 120.300 -0.020 0.000 2.151 25 Y HA -0.402 nan 4.550 nan 0.000 0.284 25 Y C 0.823 176.665 175.900 -0.097 0.000 1.166 25 Y CA 3.889 61.948 58.100 -0.067 0.000 1.163 25 Y CB 0.226 38.644 38.460 -0.071 0.000 0.974 25 Y HN 0.348 8.761 8.280 0.220 0.000 0.511 26 c N -2.194 116.404 118.600 -0.003 0.000 2.429 26 c HA -0.448 nan 4.570 nan 0.000 0.277 26 c C 2.034 176.006 174.090 -0.197 0.000 1.262 26 c CA 3.928 60.196 56.329 -0.102 0.000 1.733 26 c CB -1.866 40.716 42.510 0.119 0.000 2.010 26 c HN 0.008 8.514 8.230 0.213 -0.148 0.483 27 N N -0.664 118.013 118.700 -0.037 0.000 2.188 27 N HA -0.234 nan 4.740 nan 0.000 0.184 27 N C 2.181 177.640 175.510 -0.086 0.000 1.018 27 N CA 3.281 56.342 53.050 0.018 0.000 0.858 27 N CB -0.512 38.034 38.487 0.098 0.000 0.989 27 N HN -0.492 8.113 8.380 0.034 -0.205 0.426 28 Q N 0.712 120.420 119.800 -0.153 0.000 2.016 28 Q HA -0.196 nan 4.340 nan 0.000 0.200 28 Q C 2.468 178.310 176.000 -0.265 0.000 0.978 28 Q CA 3.067 58.761 55.803 -0.181 0.000 0.833 28 Q CB -0.075 28.555 28.738 -0.181 0.000 0.895 28 Q HN -0.100 8.081 8.270 -0.148 0.000 0.427 29 M N -0.296 119.011 119.600 -0.488 0.000 2.229 29 M HA -0.233 nan 4.480 nan 0.000 0.264 29 M C 2.574 178.746 176.300 -0.214 0.000 1.063 29 M CA 2.127 57.101 55.300 -0.543 0.000 1.114 29 M CB -0.500 31.338 32.600 -1.271 0.000 1.387 29 M HN 0.294 8.197 8.290 -0.645 0.000 0.420 30 M N -1.511 117.989 119.600 -0.166 0.000 2.156 30 M HA -0.318 nan 4.480 nan 0.000 0.264 30 M C 1.683 177.952 176.300 -0.051 0.000 1.067 30 M CA 3.407 58.657 55.300 -0.083 0.000 1.131 30 M CB -0.970 31.458 32.600 -0.287 0.000 1.368 30 M HN -0.125 7.988 8.290 -0.261 0.021 0.416 31 K N -1.508 118.859 120.400 -0.056 0.000 2.137 31 K HA -0.159 nan 4.320 nan 0.000 0.202 31 K C 2.891 179.473 176.600 -0.030 0.000 1.052 31 K CA 2.880 59.156 56.287 -0.019 0.000 0.961 31 K CB -0.758 31.736 32.500 -0.010 0.000 0.741 31 K HN -0.587 7.611 8.250 -0.086 0.000 0.452 32 S N 1.722 117.384 115.700 -0.063 0.000 2.399 32 S HA -0.223 nan 4.470 nan 0.000 0.231 32 S C 1.382 175.958 174.600 -0.040 0.000 1.022 32 S CA 2.650 60.813 58.200 -0.062 0.000 0.983 32 S CB 0.010 63.149 63.200 -0.102 0.000 0.803 32 S HN 0.158 8.413 8.310 -0.092 0.000 0.480 33 R N -0.942 119.541 120.500 -0.028 0.000 2.356 33 R HA 0.060 nan 4.340 nan 0.000 0.234 33 R C -0.515 175.787 176.300 0.004 0.000 0.929 33 R CA -1.524 54.579 56.100 0.005 0.000 1.084 33 R CB -0.669 29.670 30.300 0.065 0.000 1.105 33 R HN -0.467 7.665 8.270 -0.039 0.115 0.515 34 N N -1.633 117.066 118.700 -0.000 0.000 2.754 34 N HA -0.412 nan 4.740 nan 0.000 0.248 34 N C -0.512 175.002 175.510 0.007 0.000 1.093 34 N CA 1.072 54.126 53.050 0.006 0.000 0.699 34 N CB -0.628 37.860 38.487 0.003 0.000 1.016 34 N HN -0.244 7.933 8.380 -0.006 0.199 0.552 35 L N -4.058 117.168 121.223 0.006 0.000 2.388 35 L HA 0.085 nan 4.340 nan 0.000 0.209 35 L C 0.166 177.057 176.870 0.034 0.000 1.061 35 L CA 1.945 56.785 54.840 0.000 0.000 0.834 35 L CB 1.255 43.294 42.059 -0.033 0.000 1.029 35 L HN 0.255 8.488 8.230 0.004 0.000 0.473 36 T N -6.044 108.540 114.554 0.051 0.000 3.331 36 T HA 0.218 nan 4.350 nan 0.000 0.282 36 T C 0.425 175.200 174.700 0.125 0.000 1.010 36 T CA -0.388 61.780 62.100 0.115 0.000 0.928 36 T CB -0.464 68.496 68.868 0.154 0.000 1.154 36 T HN -0.350 7.820 8.240 0.028 0.086 0.516 37 K N 0.221 120.678 120.400 0.094 0.000 2.243 37 K HA -0.044 nan 4.320 nan 0.000 0.201 37 K C -0.097 176.600 176.600 0.162 0.000 1.051 37 K CA 2.591 58.936 56.287 0.095 0.000 0.970 37 K CB 0.454 32.986 32.500 0.054 0.000 0.755 37 K HN 0.258 8.486 8.250 0.069 0.064 0.465 38 D N -4.782 115.713 120.400 0.158 0.000 2.513 38 D HA 0.025 nan 4.640 nan 0.000 0.222 38 D C -1.065 175.261 176.300 0.044 0.000 1.210 38 D CA -0.301 53.785 54.000 0.143 0.000 0.825 38 D CB -0.059 40.765 40.800 0.040 0.000 1.037 38 D HN 0.126 8.541 8.370 0.117 0.025 0.506 39 R N -4.042 116.577 120.500 0.199 0.000 3.247 39 R HA -0.015 nan 4.340 nan 0.000 0.284 39 R C -2.418 174.031 176.300 0.249 0.000 0.957 39 R CA -0.677 55.495 56.100 0.119 0.000 0.824 39 R CB 0.619 30.873 30.300 -0.075 0.000 1.367 39 R HN -0.797 7.640 8.270 0.278 0.000 0.529 40 c N 0.054 118.785 118.600 0.218 0.000 2.295 40 c HA 0.299 nan 4.570 nan 0.000 0.331 40 c C -0.415 173.776 174.090 0.168 0.000 1.280 40 c CA -1.306 55.153 56.329 0.215 0.000 1.746 40 c CB 0.573 43.177 42.510 0.157 0.000 2.328 40 c HN 0.222 8.552 8.230 0.166 0.000 0.521 41 K N 5.019 125.558 120.400 0.232 0.000 2.183 41 K HA 0.415 nan 4.320 nan 0.000 0.274 41 K C -1.389 175.350 176.600 0.232 0.000 1.009 41 K CA -2.909 53.479 56.287 0.168 0.000 0.888 41 K CB 1.418 33.982 32.500 0.106 0.000 1.078 41 K HN -0.133 8.316 8.250 0.331 0.000 0.459 42 P HA -0.222 nan 4.420 nan 0.000 0.215 42 P C -1.472 175.933 177.300 0.175 0.000 1.153 42 P CA 2.138 65.307 63.100 0.114 0.000 0.853 42 P CB 0.269 32.006 31.700 0.062 0.000 0.788 43 V N -6.575 113.424 119.914 0.141 0.000 3.178 43 V HA 0.378 nan 4.120 nan 0.000 0.302 43 V C -2.357 173.739 176.094 0.003 0.000 1.262 43 V CA -2.439 59.928 62.300 0.112 0.000 1.030 43 V CB 4.099 35.967 31.823 0.075 0.000 1.074 43 V HN -0.852 7.399 8.190 0.101 0.000 0.438 44 N N 2.683 121.338 118.700 -0.076 0.000 2.555 44 N HA 0.217 nan 4.740 nan 0.000 0.265 44 N C -2.937 172.356 175.510 -0.361 0.000 1.135 44 N CA 0.416 53.300 53.050 -0.276 0.000 0.925 44 N CB 3.953 42.200 38.487 -0.401 0.000 1.662 44 N HN 0.373 8.744 8.380 -0.015 0.000 0.489 45 T N 4.551 118.763 114.554 -0.569 0.000 2.807 45 T HA 0.557 nan 4.350 nan 0.000 0.279 45 T C -1.134 173.115 174.700 -0.751 0.000 0.993 45 T CA -0.380 61.390 62.100 -0.550 0.000 0.970 45 T CB 0.926 69.432 68.868 -0.603 0.000 0.950 45 T HN -0.091 7.763 8.240 -0.643 0.000 0.441 46 F N 6.395 126.189 119.950 -0.260 0.000 2.458 46 F HA 0.269 nan 4.527 nan 0.000 0.336 46 F C -1.108 174.463 175.800 -0.381 0.000 1.114 46 F CA -1.112 56.712 58.000 -0.292 0.000 0.987 46 F CB 3.042 41.941 39.000 -0.169 0.000 1.130 46 F HN 0.442 8.756 8.300 0.025 0.000 0.458 47 V N 2.638 122.452 119.914 -0.167 0.000 2.394 47 V HA 0.275 nan 4.120 nan 0.000 0.282 47 V C 0.396 176.365 176.094 -0.209 0.000 1.031 47 V CA -1.261 60.964 62.300 -0.126 0.000 0.881 47 V CB 0.179 32.016 31.823 0.024 0.000 0.982 47 V HN 0.502 8.624 8.190 -0.113 0.000 0.451 48 H N 8.514 127.625 119.070 0.067 0.000 2.553 48 H HA 0.254 nan 4.556 nan 0.000 0.222 48 H C -0.643 174.702 175.328 0.029 0.000 1.779 48 H CA -0.819 55.251 56.048 0.037 0.000 1.241 48 H CB -1.889 27.869 29.762 -0.007 0.000 1.647 48 H HN 0.693 8.990 8.280 0.029 0.000 0.523 49 E N -0.595 119.661 120.200 0.094 0.000 2.433 49 E HA 0.274 nan 4.350 nan 0.000 0.273 49 E C -0.836 175.797 176.600 0.054 0.000 0.950 49 E CA -1.382 55.061 56.400 0.072 0.000 0.796 49 E CB 3.236 32.973 29.700 0.062 0.000 1.330 49 E HN -0.593 7.740 8.360 0.059 0.061 0.455 50 S N 0.799 116.526 115.700 0.044 0.000 2.584 50 S HA 0.023 nan 4.470 nan 0.000 0.270 50 S C 1.203 175.821 174.600 0.031 0.000 1.346 50 S CA -0.445 57.776 58.200 0.035 0.000 1.018 50 S CB 0.929 64.146 63.200 0.029 0.000 0.899 50 S HN 0.579 8.915 8.310 0.043 0.000 0.542 51 L N 2.306 123.544 121.223 0.025 0.000 2.046 51 L HA -0.235 nan 4.340 nan 0.000 0.208 51 L C 1.449 178.329 176.870 0.016 0.000 1.077 51 L CA 2.493 57.345 54.840 0.020 0.000 0.747 51 L CB -1.380 40.688 42.059 0.015 0.000 0.896 51 L HN 0.478 8.723 8.230 0.024 0.000 0.432 52 A N -2.799 120.030 122.820 0.015 0.000 1.933 52 A HA -0.275 nan 4.320 nan 0.000 0.218 52 A C 2.324 179.916 177.584 0.015 0.000 1.175 52 A CA 3.170 55.215 52.037 0.013 0.000 0.628 52 A CB -1.208 17.800 19.000 0.014 0.000 0.814 52 A HN 0.272 8.432 8.150 0.017 0.000 0.444 53 D N -1.888 118.525 120.400 0.021 0.000 2.219 53 D HA -0.203 nan 4.640 nan 0.000 0.205 53 D C 1.664 177.977 176.300 0.022 0.000 0.970 53 D CA 2.736 56.752 54.000 0.025 0.000 0.851 53 D CB -0.031 40.788 40.800 0.032 0.000 0.943 53 D HN -0.511 7.861 8.370 0.023 0.012 0.488 54 V N -0.953 118.975 119.914 0.023 0.000 2.535 54 V HA -0.146 nan 4.120 nan 0.000 0.246 54 V C 2.324 178.420 176.094 0.003 0.000 1.045 54 V CA 3.049 65.364 62.300 0.025 0.000 1.058 54 V CB 0.147 31.994 31.823 0.040 0.000 0.689 54 V HN -0.598 7.480 8.190 0.024 0.126 0.461 55 Q N 0.112 119.911 119.800 -0.002 0.000 2.170 55 Q HA -0.311 nan 4.340 nan 0.000 0.203 55 Q C 2.367 178.348 176.000 -0.032 0.000 0.976 55 Q CA 3.133 58.924 55.803 -0.020 0.000 0.858 55 Q CB -0.223 28.508 28.738 -0.012 0.000 0.907 55 Q HN 0.276 8.549 8.270 0.005 0.000 0.433 56 A N -1.013 121.795 122.820 -0.019 0.000 2.178 56 A HA -0.112 nan 4.320 nan 0.000 0.218 56 A C 1.796 179.344 177.584 -0.061 0.000 1.157 56 A CA 2.399 54.421 52.037 -0.025 0.000 0.689 56 A CB -0.590 18.412 19.000 0.003 0.000 0.787 56 A HN -0.136 7.989 8.150 -0.006 0.022 0.465 57 V N -1.639 118.233 119.914 -0.068 0.000 2.970 57 V HA -0.255 nan 4.120 nan 0.000 0.260 57 V C 1.468 177.459 176.094 -0.172 0.000 1.100 57 V CA 2.887 65.125 62.300 -0.103 0.000 1.122 57 V CB -1.100 30.692 31.823 -0.052 0.000 0.721 57 V HN -0.460 7.524 8.190 -0.045 0.179 0.483 58 c N -2.009 116.465 118.600 -0.211 0.000 2.485 58 c HA -0.182 nan 4.570 nan 0.000 0.283 58 c C 0.057 173.755 174.090 -0.654 0.000 1.478 58 c CA 1.799 57.872 56.329 -0.427 0.000 1.741 58 c CB -2.196 40.182 42.510 -0.219 0.000 1.675 58 c HN -0.496 7.607 8.230 -0.138 0.043 0.573 59 S N -4.588 110.884 115.700 -0.379 0.000 2.855 59 S HA 0.230 nan 4.470 nan 0.000 0.249 59 S C -0.092 174.424 174.600 -0.141 0.000 1.033 59 S CA -0.793 57.250 58.200 -0.263 0.000 1.038 59 S CB 0.927 64.060 63.200 -0.110 0.000 0.960 59 S HN -0.659 7.415 8.310 -0.257 0.082 0.548 60 Q N 2.316 121.994 119.800 -0.204 0.000 3.076 60 Q HA 0.218 nan 4.340 nan 0.000 0.212 60 Q C -0.354 175.593 176.000 -0.090 0.000 1.168 60 Q CA -0.393 55.210 55.803 -0.332 0.000 0.333 60 Q CB 1.093 29.358 28.738 -0.788 0.000 5.777 60 Q HN -0.513 7.441 8.270 -0.281 0.148 0.315 61 K N 1.641 121.906 120.400 -0.225 0.000 2.336 61 K HA -0.075 nan 4.320 nan 0.000 0.290 61 K C -1.110 175.551 176.600 0.101 0.000 1.067 61 K CA -1.068 55.239 56.287 0.034 0.000 0.962 61 K CB -0.364 32.141 32.500 0.009 0.000 1.008 61 K HN -0.314 7.594 8.250 -0.569 0.000 0.467 62 N N 4.816 123.576 118.700 0.100 0.000 2.497 62 N HA 0.235 nan 4.740 nan 0.000 0.271 62 N C -1.054 174.342 175.510 -0.191 0.000 1.142 62 N CA 0.422 53.347 53.050 -0.208 0.000 0.965 62 N CB 1.045 39.458 38.487 -0.125 0.000 1.077 62 N HN 0.021 8.490 8.380 0.149 0.000 0.462 63 V N 0.778 120.522 119.914 -0.283 0.000 3.206 63 V HA 0.474 nan 4.120 nan 0.000 0.305 63 V C -2.393 173.584 176.094 -0.194 0.000 1.257 63 V CA -2.386 59.809 62.300 -0.176 0.000 1.057 63 V CB 4.228 35.974 31.823 -0.128 0.000 1.075 63 V HN 0.442 8.249 8.190 -0.457 0.109 0.443 64 A N -0.847 121.895 122.820 -0.131 0.000 2.322 64 A HA 0.533 nan 4.320 nan 0.000 0.269 64 A C -0.186 177.331 177.584 -0.111 0.000 1.094 64 A CA -0.706 51.262 52.037 -0.115 0.000 0.807 64 A CB 0.792 19.744 19.000 -0.080 0.000 1.047 64 A HN 0.139 8.226 8.150 -0.105 0.000 0.487 65 c N -0.236 118.302 118.600 -0.104 0.000 2.396 65 c HA 0.226 nan 4.570 nan 0.000 0.359 65 c C 1.781 175.825 174.090 -0.076 0.000 1.307 65 c CA -0.749 55.523 56.329 -0.096 0.000 2.392 65 c CB 1.461 43.913 42.510 -0.096 0.000 2.245 65 c HN 0.689 8.743 8.230 -0.099 0.116 0.615 66 K N 2.283 122.641 120.400 -0.071 0.000 2.211 66 K HA -0.359 nan 4.320 nan 0.000 0.204 66 K C 0.601 177.170 176.600 -0.051 0.000 1.047 66 K CA 2.832 59.086 56.287 -0.055 0.000 0.935 66 K CB -0.202 32.270 32.500 -0.047 0.000 0.728 66 K HN 0.481 8.848 8.250 -0.077 -0.163 0.452 67 N N -3.810 114.854 118.700 -0.059 0.000 2.313 67 N HA -0.007 nan 4.740 nan 0.000 0.207 67 N C 0.411 175.892 175.510 -0.048 0.000 1.141 67 N CA -0.698 52.321 53.050 -0.053 0.000 0.830 67 N CB -1.426 37.023 38.487 -0.063 0.000 1.008 67 N HN -0.546 7.763 8.380 -0.070 0.029 0.481 68 G N -1.807 106.963 108.800 -0.050 0.000 2.304 68 G HA2 -0.490 nan 3.960 nan 0.000 0.252 68 G HA3 -0.490 nan 3.960 nan 0.000 0.252 68 G C -0.137 174.733 174.900 -0.050 0.000 1.014 68 G CA 0.242 45.314 45.100 -0.046 0.000 0.619 68 G HN -0.064 8.001 8.290 -0.054 0.192 0.525 69 Q N 0.774 120.542 119.800 -0.053 0.000 2.369 69 Q HA -0.051 nan 4.340 nan 0.000 0.295 69 Q C 0.384 176.344 176.000 -0.066 0.000 1.075 69 Q CA 0.903 56.676 55.803 -0.051 0.000 0.941 69 Q CB 0.737 29.444 28.738 -0.052 0.000 1.260 69 Q HN -0.487 7.853 8.270 -0.056 -0.104 0.417 70 T N -1.991 112.528 114.554 -0.058 0.000 3.176 70 T HA 0.145 nan 4.350 nan 0.000 0.263 70 T C -0.387 174.240 174.700 -0.122 0.000 1.021 70 T CA -0.267 61.779 62.100 -0.091 0.000 0.905 70 T CB -0.797 68.032 68.868 -0.065 0.000 1.057 70 T HN 0.367 8.586 8.240 -0.036 0.000 0.558 71 N N -0.466 118.191 118.700 -0.072 0.000 2.455 71 N HA 0.052 nan 4.740 nan 0.000 0.258 71 N C -1.579 173.864 175.510 -0.111 0.000 1.158 71 N CA -1.511 51.537 53.050 -0.004 0.000 0.893 71 N CB -0.961 37.604 38.487 0.129 0.000 1.173 71 N HN -0.104 8.187 8.380 -0.051 0.058 0.503 72 c N -1.154 117.242 118.600 -0.339 0.000 2.454 72 c HA 0.784 nan 4.570 nan 0.000 0.336 72 c C -1.744 171.952 174.090 -0.657 0.000 1.189 72 c CA -0.027 56.120 56.329 -0.303 0.000 1.877 72 c CB 2.734 45.128 42.510 -0.193 0.000 2.348 72 c HN -0.623 7.301 8.230 -0.355 0.093 0.508 73 Y N -0.843 119.418 120.300 -0.066 0.000 2.457 73 Y HA 0.346 nan 4.550 nan 0.000 0.343 73 Y C -2.409 173.425 175.900 -0.110 0.000 0.994 73 Y CA -1.266 56.788 58.100 -0.077 0.000 1.031 73 Y CB 3.984 42.405 38.460 -0.066 0.000 1.246 73 Y HN 0.529 8.828 8.280 0.032 0.000 0.449 74 Q N 2.635 122.440 119.800 0.007 0.000 2.256 74 Q HA 0.585 nan 4.340 nan 0.000 0.257 74 Q C -1.000 174.965 176.000 -0.059 0.000 0.936 74 Q CA -2.675 53.109 55.803 -0.031 0.000 0.903 74 Q CB 3.507 32.215 28.738 -0.051 0.000 1.263 74 Q HN 1.048 9.202 8.270 0.003 0.118 0.440 75 S N 4.936 120.636 115.700 0.001 0.000 2.564 75 S HA 0.044 nan 4.470 nan 0.000 0.278 75 S C 1.498 176.179 174.600 0.134 0.000 1.333 75 S CA 0.078 58.275 58.200 -0.005 0.000 1.048 75 S CB 0.729 63.963 63.200 0.056 0.000 0.900 75 S HN 0.257 8.589 8.310 0.037 0.000 0.505 76 Y N 5.318 125.710 120.300 0.153 0.000 2.181 76 Y HA -0.278 nan 4.550 nan 0.000 0.288 76 Y C 0.839 176.878 175.900 0.232 0.000 1.146 76 Y CA 2.867 61.059 58.100 0.154 0.000 1.164 76 Y CB 0.010 38.526 38.460 0.092 0.000 0.982 76 Y HN 0.187 8.665 8.280 -0.136 -0.279 0.515 77 S N -4.218 111.660 115.700 0.296 0.000 2.664 77 S HA 0.339 nan 4.470 nan 0.000 0.304 77 S C -1.531 172.959 174.600 -0.184 0.000 1.099 77 S CA -1.146 57.112 58.200 0.097 0.000 1.003 77 S CB 1.687 64.934 63.200 0.078 0.000 1.092 77 S HN -0.684 7.768 8.310 0.252 0.009 0.525 78 T N -1.204 113.116 114.554 -0.389 0.000 2.860 78 T HA 0.274 nan 4.350 nan 0.000 0.299 78 T C -0.756 173.860 174.700 -0.140 0.000 1.045 78 T CA -0.707 61.139 62.100 -0.424 0.000 1.071 78 T CB 0.720 69.396 68.868 -0.321 0.000 0.985 78 T HN -0.023 8.058 8.240 -0.266 0.000 0.537 79 M N 0.355 119.913 119.600 -0.069 0.000 2.619 79 M HA 0.279 nan 4.480 nan 0.000 0.297 79 M C -1.512 174.814 176.300 0.044 0.000 1.229 79 M CA -1.081 54.225 55.300 0.010 0.000 0.860 79 M CB 5.244 37.871 32.600 0.045 0.000 1.741 79 M HN 0.711 8.905 8.290 -0.079 0.049 0.462 80 S N 1.232 116.977 115.700 0.075 0.000 2.455 80 S HA 0.459 nan 4.470 nan 0.000 0.278 80 S C -1.182 173.550 174.600 0.220 0.000 1.216 80 S CA 0.331 58.600 58.200 0.115 0.000 1.055 80 S CB -0.013 63.246 63.200 0.098 0.000 0.939 80 S HN 0.015 8.638 8.310 0.071 -0.270 0.494 81 I N 2.822 123.516 120.570 0.206 0.000 3.074 81 I HA 0.990 nan 4.170 nan 0.000 0.310 81 I C -2.341 173.910 176.117 0.223 0.000 1.153 81 I CA -1.809 59.618 61.300 0.211 0.000 0.993 81 I CB 4.733 42.811 38.000 0.131 0.000 1.237 81 I HN 0.698 8.992 8.210 0.140 0.000 0.443 82 T N 4.158 118.855 114.554 0.239 0.000 2.847 82 T HA 0.427 nan 4.350 nan 0.000 0.291 82 T C -2.129 172.703 174.700 0.220 0.000 0.998 82 T CA -0.120 62.124 62.100 0.240 0.000 0.967 82 T CB 1.292 70.345 68.868 0.309 0.000 0.954 82 T HN 0.463 8.812 8.240 0.182 0.000 0.441 83 D N 6.825 127.319 120.400 0.157 0.000 2.249 83 D HA 0.544 nan 4.640 nan 0.000 0.246 83 D C -1.335 175.063 176.300 0.163 0.000 1.114 83 D CA 0.048 54.122 54.000 0.123 0.000 0.854 83 D CB 2.603 43.463 40.800 0.099 0.000 1.132 83 D HN 0.760 9.109 8.370 0.136 0.102 0.461 84 c N 5.696 124.385 118.600 0.150 0.000 2.281 84 c HA 0.664 nan 4.570 nan 0.000 0.323 84 c C -1.632 172.606 174.090 0.246 0.000 1.270 84 c CA -1.455 54.993 56.329 0.199 0.000 1.559 84 c CB 0.161 42.730 42.510 0.099 0.000 2.239 84 c HN 0.733 9.012 8.230 0.080 0.000 0.488 85 R N 3.939 124.616 120.500 0.295 0.000 2.534 85 R HA 0.450 nan 4.340 nan 0.000 0.301 85 R C -2.064 174.339 176.300 0.173 0.000 0.961 85 R CA -1.626 54.609 56.100 0.224 0.000 0.871 85 R CB 3.817 34.191 30.300 0.123 0.000 1.170 85 R HN 0.466 8.905 8.270 0.282 0.000 0.446 86 E N 7.175 127.390 120.200 0.025 0.000 2.324 86 E HA 0.012 nan 4.350 nan 0.000 0.271 86 E C 0.036 176.549 176.600 -0.146 0.000 1.028 86 E CA 0.698 56.925 56.400 -0.288 0.000 0.890 86 E CB 1.163 30.687 29.700 -0.293 0.000 1.004 86 E HN -0.036 8.381 8.360 0.095 0.000 0.431 87 T N 3.798 118.258 114.554 -0.157 0.000 2.652 87 T HA 0.006 nan 4.350 nan 0.000 0.319 87 T C 1.842 176.500 174.700 -0.071 0.000 1.029 87 T CA -0.830 61.224 62.100 -0.077 0.000 0.990 87 T CB 0.495 69.327 68.868 -0.061 0.000 1.098 87 T HN 0.384 8.375 8.240 -0.233 0.110 0.520 88 G N -1.909 106.865 108.800 -0.042 0.000 2.551 88 G HA2 0.003 nan 3.960 nan 0.000 0.216 88 G HA3 0.003 nan 3.960 nan 0.000 0.216 88 G C 0.146 175.024 174.900 -0.036 0.000 1.137 88 G CA 0.293 45.373 45.100 -0.033 0.000 0.798 88 G HN 0.417 8.688 8.290 -0.032 0.000 0.536 89 S N -0.625 115.050 115.700 -0.041 0.000 2.677 89 S HA 0.018 nan 4.470 nan 0.000 0.246 89 S C -0.814 173.755 174.600 -0.053 0.000 1.005 89 S CA -0.473 57.705 58.200 -0.037 0.000 1.062 89 S CB -0.201 62.981 63.200 -0.029 0.000 0.778 89 S HN -0.477 7.776 8.310 -0.043 0.032 0.461 90 S N 1.210 116.867 115.700 -0.073 0.000 2.437 90 S HA 0.104 nan 4.470 nan 0.000 0.305 90 S C -1.615 172.954 174.600 -0.052 0.000 1.109 90 S CA -0.310 57.832 58.200 -0.096 0.000 1.099 90 S CB 0.852 63.936 63.200 -0.193 0.000 1.004 90 S HN -0.400 7.770 8.310 -0.070 0.099 0.475 91 K N 8.057 128.441 120.400 -0.027 0.000 2.525 91 K HA 0.157 nan 4.320 nan 0.000 0.254 91 K C -2.225 174.405 176.600 0.051 0.000 0.934 91 K CA -0.879 55.422 56.287 0.023 0.000 0.802 91 K CB 3.308 35.821 32.500 0.020 0.000 1.295 91 K HN -0.034 8.191 8.250 -0.041 0.000 0.433 92 Y N 6.015 126.309 120.300 -0.011 0.000 2.702 92 Y HA -0.070 nan 4.550 nan 0.000 0.336 92 Y C -1.489 174.412 175.900 0.001 0.000 1.235 92 Y CA -0.413 57.689 58.100 0.002 0.000 1.492 92 Y CB 0.363 38.828 38.460 0.008 0.000 1.308 92 Y HN 0.158 8.568 8.280 0.217 0.000 0.589 93 P HA 0.075 nan 4.420 nan 0.000 0.257 93 P C -1.503 175.530 177.300 -0.446 0.000 1.281 93 P CA 0.304 62.694 63.100 -1.185 0.000 0.826 93 P CB 0.510 31.512 31.700 -1.164 0.000 1.237 94 N N 1.669 120.238 118.700 -0.219 0.000 3.194 94 N HA 0.178 nan 4.740 nan 0.000 0.271 94 N C -0.953 174.519 175.510 -0.063 0.000 1.308 94 N CA -0.801 52.181 53.050 -0.113 0.000 1.042 94 N CB -0.317 38.120 38.487 -0.083 0.000 1.310 94 N HN -0.086 8.109 8.380 -0.181 0.077 0.502 95 c N 0.585 119.169 118.600 -0.027 0.000 2.703 95 c HA -0.027 nan 4.570 nan 0.000 0.411 95 c C -0.363 173.681 174.090 -0.078 0.000 1.290 95 c CA -0.084 56.223 56.329 -0.035 0.000 2.054 95 c CB -0.803 41.787 42.510 0.132 0.000 2.732 95 c HN -0.108 8.109 8.230 -0.022 0.000 0.650 96 A N 3.848 126.499 122.820 -0.282 0.000 2.402 96 A HA 0.449 nan 4.320 nan 0.000 0.291 96 A C -2.666 174.655 177.584 -0.439 0.000 1.051 96 A CA -0.374 51.541 52.037 -0.203 0.000 0.716 96 A CB 2.624 21.555 19.000 -0.117 0.000 1.223 96 A HN 0.589 8.479 8.150 -0.433 0.000 0.425 97 Y N 1.211 121.531 120.300 0.034 0.000 2.468 97 Y HA 0.506 nan 4.550 nan 0.000 0.342 97 Y C -1.159 174.773 175.900 0.053 0.000 1.021 97 Y CA -1.221 56.908 58.100 0.048 0.000 1.079 97 Y CB 3.970 42.469 38.460 0.065 0.000 1.226 97 Y HN 0.109 8.634 8.280 0.180 -0.137 0.460 98 K N 2.583 123.097 120.400 0.190 0.000 2.185 98 K HA 0.346 nan 4.320 nan 0.000 0.269 98 K C -1.099 175.603 176.600 0.170 0.000 0.987 98 K CA -1.228 55.141 56.287 0.136 0.000 0.865 98 K CB 2.761 35.314 32.500 0.087 0.000 1.090 98 K HN 0.980 9.228 8.250 0.195 0.119 0.450 99 T N 7.409 122.051 114.554 0.147 0.000 2.767 99 T HA 0.376 nan 4.350 nan 0.000 0.284 99 T C -0.557 174.205 174.700 0.104 0.000 0.973 99 T CA -0.259 61.933 62.100 0.153 0.000 0.996 99 T CB 0.842 69.806 68.868 0.162 0.000 0.927 99 T HN 0.368 8.682 8.240 0.123 0.000 0.456 100 T N 9.565 124.182 114.554 0.106 0.000 2.847 100 T HA 0.352 nan 4.350 nan 0.000 0.291 100 T C -1.887 172.854 174.700 0.068 0.000 0.998 100 T CA -0.124 62.021 62.100 0.075 0.000 0.967 100 T CB 1.960 70.874 68.868 0.075 0.000 0.954 100 T HN 0.316 8.637 8.240 0.136 0.000 0.441 101 Q N 7.111 126.931 119.800 0.034 0.000 2.230 101 Q HA 0.712 nan 4.340 nan 0.000 0.253 101 Q C -1.507 174.509 176.000 0.026 0.000 0.919 101 Q CA -0.995 54.819 55.803 0.018 0.000 0.908 101 Q CB 1.420 30.131 28.738 -0.045 0.000 1.245 101 Q HN 0.313 8.597 8.270 0.022 0.000 0.437 102 A N 5.397 128.242 122.820 0.041 0.000 2.536 102 A HA 0.271 nan 4.320 nan 0.000 0.293 102 A C -3.067 174.543 177.584 0.043 0.000 1.119 102 A CA -0.108 51.952 52.037 0.039 0.000 0.654 102 A CB 3.453 22.483 19.000 0.051 0.000 1.291 102 A HN 0.927 9.112 8.150 0.059 0.000 0.439 103 N N -1.136 117.582 118.700 0.030 0.000 2.448 103 N HA 0.598 nan 4.740 nan 0.000 0.279 103 N C -1.673 173.837 175.510 -0.001 0.000 1.025 103 N CA -0.140 52.917 53.050 0.012 0.000 0.898 103 N CB 2.278 40.760 38.487 -0.010 0.000 1.303 103 N HN 0.175 8.572 8.380 0.027 0.000 0.495 104 K N 1.359 121.758 120.400 -0.002 0.000 2.495 104 K HA 0.478 nan 4.320 nan 0.000 0.268 104 K C -1.485 175.087 176.600 -0.046 0.000 1.008 104 K CA -1.837 54.453 56.287 0.006 0.000 0.882 104 K CB 4.457 37.013 32.500 0.092 0.000 1.443 104 K HN 0.493 8.753 8.250 0.017 0.000 0.447 105 H N 0.547 119.646 119.070 0.049 0.000 2.610 105 H HA 0.347 nan 4.556 nan 0.000 0.336 105 H C -0.382 174.952 175.328 0.010 0.000 1.087 105 H CA 0.683 56.750 56.048 0.032 0.000 1.405 105 H CB 0.620 30.394 29.762 0.021 0.000 1.460 105 H HN 0.249 8.572 8.280 0.254 0.109 0.538 106 I N -1.618 119.006 120.570 0.089 0.000 2.577 106 I HA 0.856 nan 4.170 nan 0.000 0.305 106 I C -1.697 174.347 176.117 -0.121 0.000 0.986 106 I CA -1.473 59.807 61.300 -0.033 0.000 1.189 106 I CB 2.187 40.199 38.000 0.021 0.000 1.355 106 I HN 0.146 8.409 8.210 0.090 0.000 0.476 107 I N 3.125 123.509 120.570 -0.310 0.000 2.447 107 I HA 0.598 nan 4.170 nan 0.000 0.287 107 I C -1.643 174.268 176.117 -0.344 0.000 1.023 107 I CA -0.934 60.219 61.300 -0.245 0.000 1.083 107 I CB 1.477 39.356 38.000 -0.203 0.000 1.245 107 I HN 0.355 8.241 8.210 -0.541 0.000 0.434 108 V N 1.472 121.283 119.914 -0.171 0.000 2.914 108 V HA 0.894 nan 4.120 nan 0.000 0.314 108 V C -1.975 174.109 176.094 -0.017 0.000 1.084 108 V CA -3.537 58.692 62.300 -0.118 0.000 0.963 108 V CB 3.677 35.463 31.823 -0.061 0.000 1.025 108 V HN 0.275 8.417 8.190 -0.079 0.000 0.432 109 A N 1.314 124.137 122.820 0.004 0.000 2.309 109 A HA 0.750 nan 4.320 nan 0.000 0.298 109 A C -1.548 176.021 177.584 -0.025 0.000 1.165 109 A CA -1.916 50.134 52.037 0.022 0.000 0.821 109 A CB 1.309 20.338 19.000 0.049 0.000 1.102 109 A HN 0.171 8.336 8.150 0.024 0.000 0.500 110 c N 2.136 120.670 118.600 -0.110 0.000 2.529 110 c HA 0.786 nan 4.570 nan 0.000 0.329 110 c C -1.385 172.348 174.090 -0.595 0.000 1.194 110 c CA -1.519 54.514 56.329 -0.493 0.000 1.779 110 c CB 2.662 44.594 42.510 -0.962 0.000 2.322 110 c HN 0.332 8.566 8.230 0.008 0.000 0.500 111 E N 1.128 120.989 120.200 -0.566 0.000 2.401 111 E HA 0.064 nan 4.350 nan 0.000 0.283 111 E C -1.627 174.975 176.600 0.003 0.000 1.053 111 E CA -0.285 56.034 56.400 -0.135 0.000 0.842 111 E CB 2.966 32.671 29.700 0.008 0.000 1.222 111 E HN 0.633 8.672 8.360 -0.535 0.000 0.429 112 G N 1.758 110.665 108.800 0.179 0.000 2.549 112 G HA2 -0.244 nan 3.960 nan 0.000 0.404 112 G HA3 -0.244 nan 3.960 nan 0.000 0.404 112 G C -2.247 172.760 174.900 0.178 0.000 1.292 112 G CA -0.615 44.565 45.100 0.132 0.000 0.935 112 G HN 0.141 8.599 8.290 0.279 0.000 0.512 113 N N -0.023 118.737 118.700 0.100 0.000 2.533 113 N HA 0.204 nan 4.740 nan 0.000 0.289 113 N C -1.991 173.550 175.510 0.051 0.000 1.103 113 N CA -1.153 51.947 53.050 0.083 0.000 0.877 113 N CB 1.719 40.239 38.487 0.056 0.000 1.419 113 N HN 0.303 8.725 8.380 0.071 0.000 0.517 114 P HA 0.046 nan 4.420 nan 0.000 0.269 114 P C -1.763 175.607 177.300 0.117 0.000 1.215 114 P CA -0.215 62.927 63.100 0.070 0.000 0.780 114 P CB 0.896 32.621 31.700 0.042 0.000 0.898 115 Y N 1.518 121.803 120.300 -0.025 0.000 2.644 115 Y HA -0.180 nan 4.550 nan 0.000 0.354 115 Y C -1.017 174.860 175.900 -0.039 0.000 1.166 115 Y CA 0.006 58.088 58.100 -0.030 0.000 1.591 115 Y CB -0.685 37.743 38.460 -0.054 0.000 1.346 115 Y HN -0.032 8.376 8.280 0.212 0.000 0.497 116 V N 1.421 121.268 119.914 -0.112 0.000 2.994 116 V HA 0.621 nan 4.120 nan 0.000 0.318 116 V C -2.282 173.699 176.094 -0.189 0.000 1.085 116 V CA -5.122 57.106 62.300 -0.120 0.000 0.998 116 V CB 0.987 32.776 31.823 -0.058 0.000 1.063 116 V HN -0.360 7.776 8.190 -0.090 0.000 0.447 117 P HA 0.230 nan 4.420 nan 0.000 0.276 117 P C -1.217 176.028 177.300 -0.092 0.000 1.230 117 P CA 0.429 63.468 63.100 -0.102 0.000 0.776 117 P CB 0.098 31.772 31.700 -0.043 0.000 0.888 118 V N -4.741 115.116 119.914 -0.096 0.000 3.562 118 V HA 0.355 nan 4.120 nan 0.000 0.270 118 V C -0.403 175.494 176.094 -0.329 0.000 1.418 118 V CA -0.293 61.901 62.300 -0.175 0.000 1.033 118 V CB 1.221 32.957 31.823 -0.146 0.000 0.820 118 V HN 0.442 8.591 8.190 -0.068 0.000 0.441 119 H N -0.223 118.843 119.070 -0.008 0.000 2.930 119 H HA 0.373 nan 4.556 nan 0.000 0.371 119 H C -2.191 173.169 175.328 0.053 0.000 1.169 119 H CA -0.612 55.450 56.048 0.023 0.000 1.157 119 H CB 4.054 33.814 29.762 -0.003 0.000 1.789 119 H HN -0.636 7.673 8.280 0.048 0.000 0.547 120 F N 3.124 123.124 119.950 0.084 0.000 2.391 120 F HA 0.037 nan 4.527 nan 0.000 0.359 120 F C -1.240 174.579 175.800 0.031 0.000 1.122 120 F CA -0.515 57.501 58.000 0.026 0.000 1.120 120 F CB 1.190 40.178 39.000 -0.020 0.000 1.142 120 F HN 0.218 8.727 8.300 0.349 0.000 0.483 121 D N 7.864 128.063 120.400 -0.334 0.000 2.259 121 D HA 0.125 nan 4.640 nan 0.000 0.216 121 D C -1.365 174.813 176.300 -0.204 0.000 0.961 121 D CA 0.305 54.188 54.000 -0.195 0.000 0.878 121 D CB 1.753 42.450 40.800 -0.171 0.000 1.009 121 D HN 0.644 8.692 8.370 -0.537 0.000 0.490 122 A N -3.616 118.945 122.820 -0.430 0.000 2.489 122 A HA 0.237 nan 4.320 nan 0.000 0.293 122 A C -2.863 174.606 177.584 -0.192 0.000 1.004 122 A CA -0.102 51.825 52.037 -0.184 0.000 0.626 122 A CB 2.014 20.967 19.000 -0.078 0.000 1.345 122 A HN -0.587 7.107 8.150 -0.760 0.000 0.447 123 S N -1.071 114.649 115.700 0.033 0.000 2.526 123 S HA 0.847 nan 4.470 nan 0.000 0.293 123 S C -1.314 173.337 174.600 0.085 0.000 1.092 123 S CA -0.999 57.258 58.200 0.094 0.000 0.980 123 S CB 2.508 65.826 63.200 0.197 0.000 1.048 123 S HN -0.112 8.245 8.310 0.078 0.000 0.483 124 V N 0.000 119.983 119.914 0.114 0.000 2.409 124 V HA 0.000 nan 4.120 nan 0.000 0.244 124 V CA 0.000 62.369 62.300 0.116 0.000 1.235 124 V CB 0.000 31.858 31.823 0.058 0.000 1.184 124 V HN 0.000 8.170 8.190 0.149 0.109 0.556