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 1j82_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 0.000 175.552 175.510 0.069 0.000 1.280 24 N CA 0.000 53.096 53.050 0.076 0.000 0.885 24 N CB 0.000 38.541 38.487 0.089 0.000 1.341 25 Y N 3.165 123.454 120.300 -0.017 0.000 2.114 25 Y HA -0.247 4.291 4.550 -0.020 0.000 0.282 25 Y C 2.133 177.980 175.900 -0.087 0.000 1.165 25 Y CA 2.284 60.348 58.100 -0.060 0.000 1.148 25 Y CB -0.167 38.258 38.460 -0.058 0.000 0.972 25 Y HN 0.661 nan 8.280 nan 0.000 0.504 26 c N 0.631 119.254 118.600 0.039 0.000 2.453 26 c HA -0.170 4.389 4.570 -0.018 0.000 0.277 26 c C 2.414 176.408 174.090 -0.160 0.000 1.262 26 c CA 1.652 57.941 56.329 -0.066 0.000 1.718 26 c CB -1.617 40.968 42.510 0.125 0.000 2.031 26 c HN 0.670 nan 8.230 nan 0.000 0.480 27 N N 0.020 118.725 118.700 0.008 0.000 2.289 27 N HA -0.154 4.575 4.740 -0.018 0.000 0.184 27 N C 1.793 177.275 175.510 -0.047 0.000 1.016 27 N CA 1.082 54.175 53.050 0.072 0.000 0.872 27 N CB -0.096 38.467 38.487 0.126 0.000 0.973 27 N HN 0.584 nan 8.380 nan 0.000 0.433 28 Q N -0.687 119.029 119.800 -0.140 0.000 2.089 28 Q HA 0.149 4.478 4.340 -0.018 0.000 0.195 28 Q C 1.740 177.585 176.000 -0.259 0.000 0.963 28 Q CA 0.812 56.512 55.803 -0.172 0.000 0.834 28 Q CB 0.129 28.764 28.738 -0.171 0.000 0.906 28 Q HN 0.255 nan 8.270 nan 0.000 0.452 29 M N -0.336 118.976 119.600 -0.480 0.000 2.175 29 M HA -0.088 4.381 4.480 -0.018 0.000 0.264 29 M C 1.893 178.051 176.300 -0.237 0.000 1.063 29 M CA 1.364 56.329 55.300 -0.558 0.000 1.119 29 M CB -0.517 31.322 32.600 -1.268 0.000 1.377 29 M HN 0.343 nan 8.290 nan 0.000 0.415 30 M N -0.528 118.975 119.600 -0.162 0.000 2.159 30 M HA -0.199 4.270 4.480 -0.018 0.000 0.263 30 M C 2.061 178.342 176.300 -0.031 0.000 1.063 30 M CA 1.462 56.731 55.300 -0.052 0.000 1.110 30 M CB -1.196 31.249 32.600 -0.258 0.000 1.374 30 M HN 0.115 nan 8.290 nan 0.000 0.411 31 K N 0.624 120.995 120.400 -0.049 0.000 1.984 31 K HA -0.015 4.294 4.320 -0.018 0.000 0.209 31 K C 2.035 178.621 176.600 -0.023 0.000 1.046 31 K CA 1.913 58.191 56.287 -0.014 0.000 0.934 31 K CB -0.353 32.136 32.500 -0.018 0.000 0.717 31 K HN 0.112 nan 8.250 nan 0.000 0.438 32 S N 0.768 116.433 115.700 -0.058 0.000 2.365 32 S HA -0.110 4.349 4.470 -0.018 0.000 0.225 32 S C 1.564 176.147 174.600 -0.028 0.000 1.039 32 S CA 1.254 59.422 58.200 -0.053 0.000 1.033 32 S CB -0.304 62.842 63.200 -0.091 0.000 0.887 32 S HN 0.247 nan 8.310 nan 0.000 0.447 33 R N 1.875 122.365 120.500 -0.017 0.000 2.328 33 R HA 0.139 4.468 4.340 -0.018 0.000 0.206 33 R C 0.409 176.721 176.300 0.019 0.000 0.990 33 R CA -0.069 56.043 56.100 0.020 0.000 1.085 33 R CB -1.846 28.507 30.300 0.089 0.000 0.998 33 R HN 0.653 nan 8.270 nan 0.000 0.484 34 N N 0.432 119.140 118.700 0.013 0.000 2.740 34 N HA -0.216 4.513 4.740 -0.018 0.000 0.248 34 N C -0.091 175.433 175.510 0.023 0.000 1.062 34 N CA -0.025 53.036 53.050 0.020 0.000 0.704 34 N CB -0.661 37.835 38.487 0.014 0.000 0.968 34 N HN 0.199 nan 8.380 nan 0.000 0.547 35 L N -0.408 120.830 121.223 0.025 0.000 2.463 35 L HA 0.128 4.457 4.340 -0.018 0.000 0.219 35 L C 1.700 178.602 176.870 0.054 0.000 1.088 35 L CA 1.631 56.482 54.840 0.019 0.000 0.849 35 L CB 0.486 42.539 42.059 -0.010 0.000 1.012 35 L HN 0.492 nan 8.230 nan 0.000 0.468 36 T N -5.577 109.026 114.554 0.081 0.000 3.571 36 T HA 0.210 4.549 4.350 -0.018 0.000 0.292 36 T C 0.925 175.730 174.700 0.176 0.000 0.994 36 T CA -0.473 61.718 62.100 0.153 0.000 0.996 36 T CB 0.128 69.124 68.868 0.213 0.000 1.185 36 T HN -0.045 nan 8.240 nan 0.000 0.482 37 K N 1.340 121.820 120.400 0.134 0.000 2.314 37 K HA 0.057 4.366 4.320 -0.018 0.000 0.198 37 K C 0.627 177.357 176.600 0.216 0.000 1.045 37 K CA 1.183 57.556 56.287 0.143 0.000 0.988 37 K CB 0.255 32.803 32.500 0.079 0.000 0.783 37 K HN 0.511 nan 8.250 nan 0.000 0.484 38 D N -0.348 120.144 120.400 0.153 0.000 2.582 38 D HA 0.032 4.661 4.640 -0.018 0.000 0.246 38 D C 0.016 176.173 176.300 -0.239 0.000 1.334 38 D CA -0.381 53.626 54.000 0.010 0.000 0.805 38 D CB 0.228 41.010 40.800 -0.030 0.000 1.087 38 D HN 0.082 nan 8.370 nan 0.000 0.499 39 R N -1.675 118.809 120.500 -0.027 0.000 3.110 39 R HA 0.363 4.692 4.340 -0.018 0.000 0.287 39 R C -2.038 174.388 176.300 0.211 0.000 0.969 39 R CA -0.779 55.279 56.100 -0.070 0.000 0.828 39 R CB -0.067 30.172 30.300 -0.101 0.000 1.354 39 R HN -0.023 nan 8.270 nan 0.000 0.524 40 c N 1.439 120.155 118.600 0.194 0.000 2.298 40 c HA 0.503 5.062 4.570 -0.018 0.000 0.323 40 c C -0.048 174.144 174.090 0.170 0.000 1.284 40 c CA -0.576 55.883 56.329 0.216 0.000 1.577 40 c CB 0.825 43.427 42.510 0.153 0.000 2.249 40 c HN 0.567 nan 8.230 nan 0.000 0.497 41 K N 3.526 124.065 120.400 0.232 0.000 2.258 41 K HA 0.229 4.538 4.320 -0.018 0.000 0.284 41 K C -1.640 175.105 176.600 0.240 0.000 1.051 41 K CA -1.210 55.179 56.287 0.169 0.000 0.923 41 K CB 1.383 33.946 32.500 0.105 0.000 1.046 41 K HN 0.335 nan 8.250 nan 0.000 0.474 42 P HA -0.167 nan 4.420 nan 0.000 0.213 42 P C -0.246 177.165 177.300 0.184 0.000 1.170 42 P CA 0.898 64.075 63.100 0.129 0.000 0.902 42 P CB 0.187 31.926 31.700 0.066 0.000 0.789 43 V N -2.801 117.182 119.914 0.115 0.000 3.078 43 V HA 0.676 4.785 4.120 -0.018 0.000 0.311 43 V C -0.716 175.360 176.094 -0.031 0.000 1.138 43 V CA -0.882 61.462 62.300 0.074 0.000 1.007 43 V CB 1.909 33.759 31.823 0.045 0.000 1.045 43 V HN 0.002 nan 8.190 nan 0.000 0.432 44 N N -0.497 118.135 118.700 -0.114 0.000 2.815 44 N HA 0.579 5.308 4.740 -0.018 0.000 0.253 44 N C -1.505 173.767 175.510 -0.397 0.000 1.202 44 N CA -0.236 52.630 53.050 -0.307 0.000 0.925 44 N CB 2.447 40.684 38.487 -0.415 0.000 1.622 44 N HN 0.837 nan 8.380 nan 0.000 0.497 45 T N 2.082 116.263 114.554 -0.621 0.000 2.841 45 T HA 0.556 4.895 4.350 -0.018 0.000 0.283 45 T C -1.298 172.969 174.700 -0.722 0.000 1.000 45 T CA -0.188 61.553 62.100 -0.598 0.000 0.977 45 T CB 0.327 68.712 68.868 -0.806 0.000 0.979 45 T HN 0.261 nan 8.240 nan 0.000 0.446 46 F N 1.846 121.649 119.950 -0.246 0.000 2.458 46 F HA 0.550 5.070 4.527 -0.012 0.000 0.336 46 F C 0.053 175.647 175.800 -0.344 0.000 1.114 46 F CA -0.985 56.864 58.000 -0.252 0.000 0.987 46 F CB 1.452 40.373 39.000 -0.131 0.000 1.130 46 F HN 0.182 nan 8.300 nan 0.000 0.458 47 V N 3.423 123.261 119.914 -0.127 0.000 2.407 47 V HA 0.200 4.309 4.120 -0.018 0.000 0.278 47 V C 0.212 176.183 176.094 -0.206 0.000 1.037 47 V CA -0.760 61.480 62.300 -0.100 0.000 0.900 47 V CB 0.890 32.734 31.823 0.035 0.000 0.983 47 V HN 0.683 nan 8.190 nan 0.000 0.459 48 H N 3.551 122.662 119.070 0.068 0.000 2.638 48 H HA 0.413 4.958 4.556 -0.017 0.000 0.293 48 H C -0.089 175.259 175.328 0.033 0.000 1.316 48 H CA -0.132 55.940 56.048 0.040 0.000 1.099 48 H CB 0.359 30.120 29.762 -0.002 0.000 1.515 48 H HN 0.659 nan 8.280 nan 0.000 0.505 49 E N 0.747 121.004 120.200 0.095 0.000 2.378 49 E HA 0.198 4.537 4.350 -0.018 0.000 0.265 49 E C 0.069 176.703 176.600 0.056 0.000 0.932 49 E CA -0.779 55.666 56.400 0.074 0.000 0.795 49 E CB 2.129 31.868 29.700 0.065 0.000 1.296 49 E HN 0.274 nan 8.360 nan 0.000 0.438 50 S N 0.259 115.986 115.700 0.046 0.000 2.573 50 S HA -0.012 4.447 4.470 -0.018 0.000 0.277 50 S C 1.121 175.740 174.600 0.032 0.000 1.346 50 S CA -0.446 57.776 58.200 0.036 0.000 1.034 50 S CB 0.501 63.719 63.200 0.030 0.000 0.879 50 S HN 0.538 nan 8.310 nan 0.000 0.528 51 L N 3.147 124.386 121.223 0.026 0.000 2.083 51 L HA 0.088 4.417 4.340 -0.018 0.000 0.209 51 L C 2.584 179.463 176.870 0.015 0.000 1.083 51 L CA 2.349 57.201 54.840 0.020 0.000 0.752 51 L CB -1.452 40.616 42.059 0.015 0.000 0.899 51 L HN 0.962 nan 8.230 nan 0.000 0.433 52 A N -0.934 121.895 122.820 0.015 0.000 1.898 52 A HA -0.206 4.103 4.320 -0.018 0.000 0.216 52 A C 1.992 179.586 177.584 0.016 0.000 1.181 52 A CA 1.796 53.841 52.037 0.013 0.000 0.620 52 A CB -0.788 18.221 19.000 0.014 0.000 0.819 52 A HN 0.491 nan 8.150 nan 0.000 0.442 53 D N -0.450 119.964 120.400 0.023 0.000 2.178 53 D HA -0.085 4.544 4.640 -0.018 0.000 0.201 53 D C 1.960 178.277 176.300 0.028 0.000 0.980 53 D CA 1.266 55.284 54.000 0.030 0.000 0.842 53 D CB -0.166 40.656 40.800 0.036 0.000 0.948 53 D HN 0.233 nan 8.370 nan 0.000 0.472 54 V N 0.305 120.235 119.914 0.025 0.000 2.488 54 V HA -0.154 3.955 4.120 -0.018 0.000 0.246 54 V C 2.314 178.407 176.094 -0.002 0.000 1.046 54 V CA 1.186 63.500 62.300 0.024 0.000 1.053 54 V CB -0.379 31.467 31.823 0.038 0.000 0.679 54 V HN 0.145 nan 8.190 nan 0.000 0.458 55 Q N -0.065 119.730 119.800 -0.008 0.000 2.224 55 Q HA -0.094 4.235 4.340 -0.018 0.000 0.203 55 Q C 2.289 178.265 176.000 -0.039 0.000 0.970 55 Q CA 1.417 57.201 55.803 -0.030 0.000 0.865 55 Q CB -0.311 28.415 28.738 -0.020 0.000 0.922 55 Q HN 0.672 nan 8.270 nan 0.000 0.445 56 A N 0.049 122.860 122.820 -0.016 0.000 2.121 56 A HA -0.086 4.223 4.320 -0.018 0.000 0.218 56 A C 2.098 179.663 177.584 -0.033 0.000 1.154 56 A CA 0.764 52.795 52.037 -0.010 0.000 0.679 56 A CB -0.261 18.752 19.000 0.021 0.000 0.795 56 A HN 0.212 nan 8.150 nan 0.000 0.458 57 V N -1.112 118.774 119.914 -0.046 0.000 2.720 57 V HA -0.265 3.844 4.120 -0.018 0.000 0.256 57 V C 2.145 178.145 176.094 -0.158 0.000 1.082 57 V CA 1.608 63.868 62.300 -0.067 0.000 1.101 57 V CB -1.098 30.700 31.823 -0.041 0.000 0.693 57 V HN 0.695 nan 8.190 nan 0.000 0.479 58 c N 0.950 119.407 118.600 -0.238 0.000 2.485 58 c HA 0.009 4.568 4.570 -0.018 0.000 0.283 58 c C 2.224 175.950 174.090 -0.607 0.000 1.478 58 c CA 1.050 57.074 56.329 -0.509 0.000 1.741 58 c CB -1.772 40.531 42.510 -0.346 0.000 1.675 58 c HN 0.740 nan 8.230 nan 0.000 0.573 59 S N -1.949 113.570 115.700 -0.303 0.000 2.846 59 S HA 0.213 4.672 4.470 -0.018 0.000 0.249 59 S C 0.275 174.871 174.600 -0.006 0.000 1.028 59 S CA -0.452 57.661 58.200 -0.145 0.000 1.043 59 S CB 0.018 63.194 63.200 -0.039 0.000 0.990 59 S HN 0.673 nan 8.310 nan 0.000 0.564 60 Q N 1.152 120.939 119.800 -0.022 0.000 3.028 60 Q HA 0.419 4.748 4.340 -0.018 0.000 0.204 60 Q C -0.520 175.482 176.000 0.004 0.000 1.155 60 Q CA -0.874 54.870 55.803 -0.098 0.000 0.447 60 Q CB 0.031 28.539 28.738 -0.383 0.000 5.412 60 Q HN 0.125 nan 8.270 nan 0.000 0.322 61 K N 2.509 122.756 120.400 -0.256 0.000 2.363 61 K HA 0.019 4.328 4.320 -0.018 0.000 0.289 61 K C -0.492 176.073 176.600 -0.058 0.000 1.063 61 K CA 0.320 56.546 56.287 -0.102 0.000 0.967 61 K CB -0.410 31.981 32.500 -0.182 0.000 0.987 61 K HN 0.418 nan 8.250 nan 0.000 0.473 62 N N 3.461 122.100 118.700 -0.102 0.000 2.520 62 N HA 0.256 4.985 4.740 -0.018 0.000 0.273 62 N C -0.654 174.670 175.510 -0.310 0.000 1.155 62 N CA -0.284 52.486 53.050 -0.467 0.000 0.967 62 N CB 0.571 38.837 38.487 -0.367 0.000 1.092 62 N HN 0.351 nan 8.380 nan 0.000 0.457 63 V N -0.313 119.384 119.914 -0.361 0.000 3.202 63 V HA 0.812 4.921 4.120 -0.018 0.000 0.306 63 V C -0.517 175.457 176.094 -0.200 0.000 1.283 63 V CA -1.186 60.986 62.300 -0.214 0.000 1.065 63 V CB 0.822 32.547 31.823 -0.164 0.000 1.079 63 V HN 0.720 nan 8.190 nan 0.000 0.448 64 A N -0.069 122.671 122.820 -0.132 0.000 2.322 64 A HA 0.703 5.012 4.320 -0.018 0.000 0.269 64 A C 0.282 177.808 177.584 -0.097 0.000 1.094 64 A CA -0.147 51.828 52.037 -0.104 0.000 0.807 64 A CB 0.241 19.197 19.000 -0.074 0.000 1.047 64 A HN 1.213 nan 8.150 nan 0.000 0.487 65 c N 0.705 119.256 118.600 -0.081 0.000 2.403 65 c HA 0.297 4.856 4.570 -0.018 0.000 0.361 65 c C 2.030 176.085 174.090 -0.059 0.000 1.274 65 c CA -0.546 55.740 56.329 -0.072 0.000 2.433 65 c CB 0.609 43.083 42.510 -0.060 0.000 2.323 65 c HN 1.073 nan 8.230 nan 0.000 0.614 66 K N 1.604 121.972 120.400 -0.054 0.000 2.074 66 K HA -0.179 4.130 4.320 -0.018 0.000 0.209 66 K C 1.634 178.210 176.600 -0.039 0.000 1.048 66 K CA 2.084 58.346 56.287 -0.043 0.000 0.926 66 K CB -0.187 32.292 32.500 -0.036 0.000 0.713 66 K HN 0.764 nan 8.250 nan 0.000 0.444 67 N N -0.457 118.217 118.700 -0.044 0.000 2.571 67 N HA -0.048 4.681 4.740 -0.018 0.000 0.189 67 N C 1.117 176.607 175.510 -0.034 0.000 1.154 67 N CA 1.321 54.347 53.050 -0.040 0.000 0.907 67 N CB 0.392 38.850 38.487 -0.048 0.000 0.977 67 N HN 0.327 nan 8.380 nan 0.000 0.449 68 G N -1.136 107.642 108.800 -0.036 0.000 2.313 68 G HA2 -0.270 3.679 3.960 -0.018 0.000 0.215 68 G HA3 -0.270 3.679 3.960 -0.018 0.000 0.215 68 G C -0.046 174.834 174.900 -0.034 0.000 1.023 68 G CA -0.033 45.047 45.100 -0.033 0.000 0.626 68 G HN 0.425 nan 8.290 nan 0.000 0.503 69 Q N 1.264 121.046 119.800 -0.030 0.000 2.479 69 Q HA 0.384 4.713 4.340 -0.018 0.000 0.267 69 Q C 1.036 177.014 176.000 -0.037 0.000 1.071 69 Q CA 1.455 57.244 55.803 -0.023 0.000 0.935 69 Q CB 0.676 29.407 28.738 -0.011 0.000 1.295 69 Q HN 0.668 nan 8.270 nan 0.000 0.476 70 T N -0.927 113.607 114.554 -0.034 0.000 3.313 70 T HA 0.173 4.512 4.350 -0.018 0.000 0.263 70 T C 0.284 174.938 174.700 -0.076 0.000 0.983 70 T CA -0.645 61.413 62.100 -0.070 0.000 0.963 70 T CB -0.372 68.454 68.868 -0.070 0.000 1.141 70 T HN 0.524 nan 8.240 nan 0.000 0.526 71 N N 0.369 119.059 118.700 -0.017 0.000 2.453 71 N HA 0.190 4.919 4.740 -0.018 0.000 0.270 71 N C -0.561 174.984 175.510 0.059 0.000 1.195 71 N CA -0.400 52.708 53.050 0.096 0.000 0.902 71 N CB -0.377 38.223 38.487 0.188 0.000 1.186 71 N HN 0.288 nan 8.380 nan 0.000 0.510 72 c N 0.363 118.852 118.600 -0.185 0.000 2.470 72 c HA 0.645 5.204 4.570 -0.018 0.000 0.341 72 c C -0.785 173.030 174.090 -0.458 0.000 1.190 72 c CA -0.410 55.831 56.329 -0.147 0.000 1.904 72 c CB 0.290 42.724 42.510 -0.128 0.000 2.354 72 c HN 0.460 nan 8.230 nan 0.000 0.509 73 Y N 0.519 120.767 120.300 -0.086 0.000 2.504 73 Y HA 0.481 5.020 4.550 -0.019 0.000 0.344 73 Y C -0.117 175.703 175.900 -0.134 0.000 1.023 73 Y CA -0.540 57.501 58.100 -0.097 0.000 1.020 73 Y CB 1.280 39.694 38.460 -0.078 0.000 1.282 73 Y HN 0.607 nan 8.280 nan 0.000 0.454 74 Q N 1.881 121.660 119.800 -0.035 0.000 2.274 74 Q HA 0.533 4.862 4.340 -0.018 0.000 0.260 74 Q C -0.701 175.233 176.000 -0.110 0.000 0.974 74 Q CA -0.893 54.864 55.803 -0.077 0.000 0.876 74 Q CB 1.514 30.186 28.738 -0.110 0.000 1.297 74 Q HN 0.799 nan 8.270 nan 0.000 0.446 75 S N 2.505 118.191 115.700 -0.024 0.000 2.565 75 S HA 0.110 4.569 4.470 -0.018 0.000 0.276 75 S C 0.423 175.092 174.600 0.115 0.000 1.326 75 S CA -0.434 57.768 58.200 0.002 0.000 1.045 75 S CB 0.396 63.640 63.200 0.074 0.000 0.918 75 S HN 0.662 nan 8.310 nan 0.000 0.505 76 Y N 2.392 122.788 120.300 0.161 0.000 2.181 76 Y HA -0.036 4.505 4.550 -0.016 0.000 0.288 76 Y C 1.928 177.980 175.900 0.254 0.000 1.146 76 Y CA 1.133 59.329 58.100 0.161 0.000 1.164 76 Y CB -0.679 37.839 38.460 0.096 0.000 0.982 76 Y HN 0.882 nan 8.280 nan 0.000 0.515 77 S N -1.157 114.724 115.700 0.302 0.000 2.767 77 S HA 0.550 5.009 4.470 -0.018 0.000 0.300 77 S C 0.059 174.523 174.600 -0.227 0.000 1.123 77 S CA -0.489 57.759 58.200 0.079 0.000 0.992 77 S CB 1.595 64.834 63.200 0.066 0.000 1.138 77 S HN 0.199 nan 8.310 nan 0.000 0.550 78 T N -0.879 113.459 114.554 -0.359 0.000 2.918 78 T HA 0.689 5.028 4.350 -0.018 0.000 0.283 78 T C -0.189 174.440 174.700 -0.119 0.000 1.001 78 T CA -0.758 61.119 62.100 -0.371 0.000 1.041 78 T CB 0.266 68.945 68.868 -0.315 0.000 1.028 78 T HN 0.672 nan 8.240 nan 0.000 0.511 79 M N 1.299 120.868 119.600 -0.052 0.000 2.619 79 M HA 0.424 4.893 4.480 -0.018 0.000 0.297 79 M C -0.000 176.328 176.300 0.046 0.000 1.229 79 M CA -0.965 54.345 55.300 0.017 0.000 0.860 79 M CB 2.601 35.232 32.600 0.051 0.000 1.741 79 M HN 0.691 nan 8.290 nan 0.000 0.462 80 S N 2.313 118.056 115.700 0.073 0.000 2.505 80 S HA 0.637 5.096 4.470 -0.018 0.000 0.276 80 S C -0.737 173.983 174.600 0.199 0.000 1.274 80 S CA -0.547 57.716 58.200 0.105 0.000 1.053 80 S CB -0.304 62.951 63.200 0.091 0.000 0.919 80 S HN 0.525 nan 8.310 nan 0.000 0.490 81 I N 1.608 122.295 120.570 0.194 0.000 2.994 81 I HA 0.691 4.850 4.170 -0.018 0.000 0.306 81 I C -0.897 175.339 176.117 0.199 0.000 1.195 81 I CA -0.717 60.705 61.300 0.202 0.000 1.001 81 I CB 2.494 40.565 38.000 0.118 0.000 1.244 81 I HN 0.326 nan 8.210 nan 0.000 0.437 82 T N 1.835 116.509 114.554 0.200 0.000 2.841 82 T HA 0.347 4.686 4.350 -0.018 0.000 0.285 82 T C -1.168 173.632 174.700 0.168 0.000 0.991 82 T CA -0.347 61.863 62.100 0.184 0.000 0.966 82 T CB 1.194 70.197 68.868 0.224 0.000 0.962 82 T HN 0.579 nan 8.240 nan 0.000 0.438 83 D N 1.716 122.187 120.400 0.119 0.000 2.198 83 D HA 0.375 5.004 4.640 -0.018 0.000 0.245 83 D C -0.666 175.714 176.300 0.133 0.000 1.079 83 D CA -0.226 53.825 54.000 0.086 0.000 0.854 83 D CB 1.264 42.105 40.800 0.068 0.000 1.148 83 D HN 0.512 nan 8.370 nan 0.000 0.456 84 c N 3.524 122.194 118.600 0.116 0.000 2.301 84 c HA 0.490 5.049 4.570 -0.018 0.000 0.323 84 c C 0.311 174.530 174.090 0.215 0.000 1.265 84 c CA -0.753 55.674 56.329 0.164 0.000 1.503 84 c CB 0.328 42.874 42.510 0.060 0.000 2.195 84 c HN 0.523 nan 8.230 nan 0.000 0.477 85 R N 1.969 122.639 120.500 0.282 0.000 2.480 85 R HA 0.371 4.700 4.340 -0.018 0.000 0.306 85 R C -0.262 176.167 176.300 0.215 0.000 0.958 85 R CA -0.192 56.046 56.100 0.230 0.000 0.861 85 R CB 0.816 31.191 30.300 0.125 0.000 1.171 85 R HN 0.826 nan 8.270 nan 0.000 0.445 86 E N 1.783 122.036 120.200 0.089 0.000 2.383 86 E HA 0.058 4.397 4.350 -0.018 0.000 0.264 86 E C -0.246 176.278 176.600 -0.125 0.000 1.050 86 E CA -0.042 56.209 56.400 -0.250 0.000 0.896 86 E CB 0.757 30.302 29.700 -0.259 0.000 0.982 86 E HN 0.720 nan 8.360 nan 0.000 0.424 87 T N 0.299 114.756 114.554 -0.161 0.000 2.770 87 T HA 0.274 4.613 4.350 -0.018 0.000 0.281 87 T C 1.219 175.878 174.700 -0.069 0.000 0.981 87 T CA -0.327 61.726 62.100 -0.079 0.000 0.955 87 T CB 1.207 70.035 68.868 -0.067 0.000 1.060 87 T HN 0.511 nan 8.240 nan 0.000 0.531 88 G N -0.004 108.771 108.800 -0.041 0.000 2.430 88 G HA2 -0.099 3.850 3.960 -0.018 0.000 0.216 88 G HA3 -0.099 3.850 3.960 -0.018 0.000 0.216 88 G C 1.720 176.600 174.900 -0.034 0.000 1.146 88 G CA 0.665 45.746 45.100 -0.031 0.000 0.793 88 G HN 0.904 nan 8.290 nan 0.000 0.537 89 S N -0.153 115.524 115.700 -0.038 0.000 2.522 89 S HA 0.153 4.612 4.470 -0.018 0.000 0.227 89 S C 1.316 175.888 174.600 -0.047 0.000 0.986 89 S CA 0.601 58.780 58.200 -0.035 0.000 0.929 89 S CB -0.193 62.989 63.200 -0.030 0.000 0.769 89 S HN 0.192 nan 8.310 nan 0.000 0.529 90 S N 1.882 117.539 115.700 -0.072 0.000 2.549 90 S HA 0.325 4.784 4.470 -0.018 0.000 0.286 90 S C -0.430 174.137 174.600 -0.054 0.000 1.314 90 S CA -0.190 57.953 58.200 -0.095 0.000 1.062 90 S CB 0.106 63.197 63.200 -0.181 0.000 0.865 90 S HN 0.566 nan 8.310 nan 0.000 0.498 91 K N 3.512 123.891 120.400 -0.035 0.000 2.557 91 K HA 0.113 4.422 4.320 -0.018 0.000 0.257 91 K C -1.700 174.923 176.600 0.038 0.000 0.933 91 K CA -0.674 55.622 56.287 0.015 0.000 0.820 91 K CB 1.147 33.655 32.500 0.014 0.000 1.330 91 K HN 0.727 nan 8.250 nan 0.000 0.432 92 Y N 4.828 125.119 120.300 -0.014 0.000 2.597 92 Y HA 0.058 4.598 4.550 -0.017 0.000 0.336 92 Y C -1.397 174.501 175.900 -0.003 0.000 1.216 92 Y CA -0.579 57.520 58.100 -0.002 0.000 1.463 92 Y CB 0.884 39.347 38.460 0.005 0.000 1.303 92 Y HN 0.448 nan 8.280 nan 0.000 0.576 93 P HA 0.001 nan 4.420 nan 0.000 0.253 93 P C -1.154 175.850 177.300 -0.493 0.000 1.260 93 P CA 0.557 62.994 63.100 -1.106 0.000 0.800 93 P CB 0.157 31.313 31.700 -0.907 0.000 1.162 94 N N 0.599 119.156 118.700 -0.238 0.000 2.955 94 N HA 0.157 4.886 4.740 -0.018 0.000 0.242 94 N C -0.358 175.098 175.510 -0.090 0.000 1.123 94 N CA -0.331 52.638 53.050 -0.135 0.000 0.949 94 N CB 0.301 38.730 38.487 -0.095 0.000 1.214 94 N HN 0.029 nan 8.380 nan 0.000 0.504 95 c N 1.122 119.686 118.600 -0.061 0.000 2.605 95 c HA 0.727 5.286 4.570 -0.018 0.000 0.404 95 c C 1.030 175.038 174.090 -0.137 0.000 1.284 95 c CA -0.660 55.618 56.329 -0.085 0.000 2.199 95 c CB -0.075 42.472 42.510 0.063 0.000 2.647 95 c HN 0.690 nan 8.230 nan 0.000 0.604 96 A N 2.101 124.718 122.820 -0.339 0.000 2.393 96 A HA 0.833 5.142 4.320 -0.018 0.000 0.306 96 A C -1.527 175.753 177.584 -0.506 0.000 1.050 96 A CA -0.375 51.515 52.037 -0.246 0.000 0.724 96 A CB 0.765 19.684 19.000 -0.134 0.000 1.248 96 A HN 0.798 nan 8.150 nan 0.000 0.424 97 Y N 0.633 120.954 120.300 0.034 0.000 2.499 97 Y HA 0.542 5.079 4.550 -0.022 0.000 0.347 97 Y C 0.250 176.181 175.900 0.052 0.000 0.987 97 Y CA -0.713 57.416 58.100 0.048 0.000 1.044 97 Y CB 2.214 40.714 38.460 0.067 0.000 1.245 97 Y HN 0.616 nan 8.280 nan 0.000 0.461 98 K N 1.852 122.374 120.400 0.203 0.000 2.240 98 K HA 0.417 4.726 4.320 -0.018 0.000 0.271 98 K C -1.138 175.561 176.600 0.166 0.000 1.018 98 K CA -0.285 56.085 56.287 0.139 0.000 0.874 98 K CB 0.928 33.483 32.500 0.091 0.000 1.098 98 K HN 0.762 nan 8.250 nan 0.000 0.458 99 T N 2.956 117.597 114.554 0.144 0.000 2.767 99 T HA 0.241 4.580 4.350 -0.018 0.000 0.288 99 T C -0.586 174.169 174.700 0.090 0.000 0.963 99 T CA -0.237 61.949 62.100 0.143 0.000 1.019 99 T CB 1.122 70.082 68.868 0.153 0.000 0.923 99 T HN 0.439 nan 8.240 nan 0.000 0.468 100 T N 3.657 118.263 114.554 0.086 0.000 2.892 100 T HA 0.347 4.686 4.350 -0.018 0.000 0.311 100 T C -0.343 174.383 174.700 0.043 0.000 1.033 100 T CA -0.751 61.383 62.100 0.056 0.000 0.991 100 T CB 1.479 70.383 68.868 0.059 0.000 0.981 100 T HN 0.492 nan 8.240 nan 0.000 0.457 101 Q N 2.508 122.313 119.800 0.009 0.000 2.259 101 Q HA 0.752 5.081 4.340 -0.018 0.000 0.249 101 Q C -0.750 175.254 176.000 0.007 0.000 0.914 101 Q CA -0.207 55.589 55.803 -0.012 0.000 0.904 101 Q CB 0.902 29.596 28.738 -0.074 0.000 1.213 101 Q HN 0.905 nan 8.270 nan 0.000 0.428 102 A N 3.604 126.437 122.820 0.022 0.000 2.540 102 A HA 0.564 4.873 4.320 -0.018 0.000 0.291 102 A C -1.629 175.974 177.584 0.033 0.000 1.083 102 A CA -0.905 51.148 52.037 0.027 0.000 0.650 102 A CB 1.273 20.298 19.000 0.041 0.000 1.292 102 A HN 0.778 nan 8.150 nan 0.000 0.435 103 N N 0.909 119.623 118.700 0.022 0.000 2.524 103 N HA 0.487 5.216 4.740 -0.018 0.000 0.261 103 N C -1.387 174.120 175.510 -0.004 0.000 0.998 103 N CA -0.189 52.866 53.050 0.008 0.000 0.915 103 N CB 1.523 40.003 38.487 -0.011 0.000 1.187 103 N HN 0.583 nan 8.380 nan 0.000 0.507 104 K N 0.495 120.898 120.400 0.005 0.000 2.495 104 K HA 0.414 4.723 4.320 -0.018 0.000 0.268 104 K C -0.751 175.836 176.600 -0.021 0.000 1.008 104 K CA -0.809 55.482 56.287 0.006 0.000 0.882 104 K CB 1.822 34.376 32.500 0.090 0.000 1.443 104 K HN 0.326 nan 8.250 nan 0.000 0.447 105 H N 1.258 120.357 119.070 0.049 0.000 2.732 105 H HA 0.201 4.745 4.556 -0.019 0.000 0.351 105 H C 0.072 175.409 175.328 0.015 0.000 1.090 105 H CA 0.039 56.105 56.048 0.029 0.000 1.431 105 H CB 0.599 30.368 29.762 0.011 0.000 1.447 105 H HN 0.492 nan 8.280 nan 0.000 0.582 106 I N 0.110 120.736 120.570 0.094 0.000 2.607 106 I HA 0.506 4.665 4.170 -0.018 0.000 0.305 106 I C -0.540 175.489 176.117 -0.147 0.000 0.995 106 I CA -0.969 60.308 61.300 -0.037 0.000 1.148 106 I CB 1.518 39.516 38.000 -0.003 0.000 1.323 106 I HN 0.311 nan 8.210 nan 0.000 0.461 107 I N 5.739 126.096 120.570 -0.355 0.000 2.439 107 I HA 0.416 4.575 4.170 -0.018 0.000 0.283 107 I C -0.442 175.435 176.117 -0.400 0.000 1.023 107 I CA -0.724 60.406 61.300 -0.284 0.000 1.100 107 I CB 1.860 39.732 38.000 -0.213 0.000 1.238 107 I HN 0.548 nan 8.210 nan 0.000 0.445 108 V N 2.767 122.549 119.914 -0.220 0.000 2.864 108 V HA 0.950 5.059 4.120 -0.018 0.000 0.314 108 V C -0.023 176.051 176.094 -0.033 0.000 1.073 108 V CA -0.781 61.421 62.300 -0.163 0.000 0.956 108 V CB 1.746 33.500 31.823 -0.116 0.000 1.023 108 V HN 0.694 nan 8.190 nan 0.000 0.435 109 A N 2.284 125.099 122.820 -0.009 0.000 2.276 109 A HA 0.745 5.054 4.320 -0.018 0.000 0.316 109 A C -0.040 177.515 177.584 -0.048 0.000 1.229 109 A CA -0.360 51.695 52.037 0.030 0.000 0.851 109 A CB 0.311 19.355 19.000 0.073 0.000 1.165 109 A HN 1.120 nan 8.150 nan 0.000 0.513 110 c N 1.455 119.974 118.600 -0.135 0.000 2.397 110 c HA 0.888 5.447 4.570 -0.018 0.000 0.343 110 c C 0.270 174.053 174.090 -0.512 0.000 1.188 110 c CA -0.467 55.545 56.329 -0.528 0.000 1.992 110 c CB 0.746 42.567 42.510 -1.149 0.000 2.358 110 c HN 0.943 nan 8.230 nan 0.000 0.518 111 E N -0.341 119.579 120.200 -0.468 0.000 2.401 111 E HA 0.535 4.874 4.350 -0.018 0.000 0.280 111 E C -0.337 176.261 176.600 -0.004 0.000 1.039 111 E CA -0.065 56.283 56.400 -0.087 0.000 0.814 111 E CB 2.215 31.907 29.700 -0.014 0.000 1.275 111 E HN 1.325 nan 8.360 nan 0.000 0.448 112 G N 1.659 110.541 108.800 0.137 0.000 2.685 112 G HA2 -0.144 3.805 3.960 -0.018 0.000 0.387 112 G HA3 -0.144 3.805 3.960 -0.018 0.000 0.387 112 G C -1.078 173.913 174.900 0.152 0.000 1.324 112 G CA -0.301 44.863 45.100 0.106 0.000 0.878 112 G HN 0.559 nan 8.290 nan 0.000 0.527 113 N N 0.998 119.748 118.700 0.083 0.000 2.558 113 N HA 0.623 5.352 4.740 -0.018 0.000 0.285 113 N C -1.507 174.028 175.510 0.041 0.000 1.112 113 N CA -0.775 52.316 53.050 0.067 0.000 0.857 113 N CB 1.341 39.854 38.487 0.043 0.000 1.376 113 N HN 0.736 nan 8.380 nan 0.000 0.526 114 P HA 0.086 nan 4.420 nan 0.000 0.270 114 P C -0.917 176.448 177.300 0.107 0.000 1.223 114 P CA -0.124 63.013 63.100 0.062 0.000 0.785 114 P CB 0.439 32.161 31.700 0.036 0.000 0.923 115 Y N 1.994 122.269 120.300 -0.042 0.000 2.674 115 Y HA 0.275 4.814 4.550 -0.017 0.000 0.354 115 Y C 0.343 176.200 175.900 -0.071 0.000 1.089 115 Y CA -0.293 57.773 58.100 -0.057 0.000 1.444 115 Y CB -0.509 37.902 38.460 -0.082 0.000 1.187 115 Y HN 0.202 nan 8.280 nan 0.000 0.523 116 V N 4.213 124.016 119.914 -0.185 0.000 3.074 116 V HA 0.757 4.866 4.120 -0.018 0.000 0.314 116 V C -2.870 173.074 176.094 -0.251 0.000 1.117 116 V CA -3.331 58.859 62.300 -0.184 0.000 1.014 116 V CB 1.972 33.740 31.823 -0.092 0.000 1.057 116 V HN 0.432 nan 8.190 nan 0.000 0.438 117 P HA 0.336 nan 4.420 nan 0.000 0.271 117 P C 0.385 177.600 177.300 -0.141 0.000 1.216 117 P CA 0.227 63.237 63.100 -0.150 0.000 0.776 117 P CB 1.136 32.787 31.700 -0.082 0.000 0.881 118 V N -1.207 118.608 119.914 -0.165 0.000 3.426 118 V HA 0.380 4.489 4.120 -0.018 0.000 0.279 118 V C 0.034 175.836 176.094 -0.486 0.000 1.544 118 V CA 0.498 62.620 62.300 -0.298 0.000 1.017 118 V CB -0.439 31.185 31.823 -0.331 0.000 0.821 118 V HN 0.460 nan 8.190 nan 0.000 0.432 119 H N -0.297 118.768 119.070 -0.008 0.000 2.996 119 H HA 0.506 5.063 4.556 0.002 0.000 0.368 119 H C -1.984 173.374 175.328 0.050 0.000 1.185 119 H CA -0.760 55.303 56.048 0.025 0.000 1.160 119 H CB 2.439 32.204 29.762 0.004 0.000 1.820 119 H HN 0.243 nan 8.280 nan 0.000 0.547 120 F N 1.867 121.872 119.950 0.092 0.000 2.361 120 F HA 0.125 4.637 4.527 -0.026 0.000 0.364 120 F C 0.952 176.766 175.800 0.023 0.000 1.120 120 F CA -0.236 57.780 58.000 0.027 0.000 1.102 120 F CB 0.680 39.671 39.000 -0.016 0.000 1.183 120 F HN 0.578 nan 8.300 nan 0.000 0.476 121 D N 3.474 123.745 120.400 -0.216 0.000 2.201 121 D HA 0.369 4.998 4.640 -0.018 0.000 0.209 121 D C 0.064 176.308 176.300 -0.093 0.000 0.961 121 D CA 1.225 55.157 54.000 -0.113 0.000 0.861 121 D CB 0.431 41.154 40.800 -0.129 0.000 0.997 121 D HN 0.605 nan 8.370 nan 0.000 0.486 122 A N -1.264 121.388 122.820 -0.281 0.000 2.410 122 A HA 0.564 4.873 4.320 -0.018 0.000 0.300 122 A C -1.643 175.867 177.584 -0.123 0.000 1.077 122 A CA -0.260 51.736 52.037 -0.068 0.000 0.610 122 A CB 0.674 19.659 19.000 -0.026 0.000 1.371 122 A HN 0.243 nan 8.150 nan 0.000 0.510 123 S N -0.157 115.592 115.700 0.082 0.000 2.776 123 S HA 0.624 5.083 4.470 -0.018 0.000 0.284 123 S C -0.197 174.466 174.600 0.105 0.000 1.160 123 S CA -0.035 58.238 58.200 0.122 0.000 1.051 123 S CB 0.302 63.663 63.200 0.270 0.000 1.037 123 S HN 2.069 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.973 119.914 0.098 0.000 2.409 124 V HA 0.000 4.109 4.120 -0.018 0.000 0.244 124 V CA 0.000 62.359 62.300 0.098 0.000 1.235 124 V CB 0.000 31.843 31.823 0.034 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556