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 3f6z_1_B DATA FIRST_RESID 27 DATA SEQUENCE KQAQVDYLAL PGDAKLDTRS VDYKcENGRK FTVQYLNKGD NSLAVVPVSD DATA SEQUENCE NSTLVFSNVI SASGAKYAAG QYIWWTKGEE ATLYGDXXXX XXXXGVAcKE DATA SEQUENCE R 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 27 K HA 0.000 nan 4.320 nan 0.000 0.191 27 K C 0.000 176.601 176.600 0.001 0.000 0.988 27 K CA 0.000 56.287 56.287 0.000 0.000 0.838 27 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 28 Q N -0.076 119.725 119.800 0.000 0.000 2.207 28 Q HA 0.815 5.155 4.340 0.000 0.000 0.237 28 Q C -1.018 174.982 176.000 -0.001 0.000 0.998 28 Q CA -0.552 55.252 55.803 0.001 0.000 0.951 28 Q CB 1.861 30.600 28.738 0.001 0.000 1.213 28 Q HN 0.751 nan 8.270 nan 0.000 0.499 29 A N 0.872 123.693 122.820 0.001 0.000 2.547 29 A HA 0.383 4.703 4.320 0.000 0.000 0.300 29 A C -1.568 176.016 177.584 0.000 0.000 1.061 29 A CA -0.535 51.500 52.037 -0.003 0.000 0.808 29 A CB 1.246 20.246 19.000 -0.001 0.000 1.304 29 A HN 0.544 nan 8.150 nan 0.000 0.393 30 Q N 1.575 121.368 119.800 -0.011 0.000 2.353 30 Q HA 0.753 5.093 4.340 0.000 0.000 0.268 30 Q C -1.733 174.242 176.000 -0.043 0.000 1.045 30 Q CA -0.652 55.145 55.803 -0.010 0.000 0.811 30 Q CB 2.230 30.963 28.738 -0.009 0.000 1.305 30 Q HN 0.719 nan 8.270 nan 0.000 0.447 31 V N 3.423 123.305 119.914 -0.052 0.000 2.588 31 V HA 0.363 4.483 4.120 0.000 0.000 0.304 31 V C -0.865 175.091 176.094 -0.231 0.000 1.042 31 V CA -0.881 61.306 62.300 -0.187 0.000 0.877 31 V CB 2.056 33.708 31.823 -0.285 0.000 0.996 31 V HN 0.829 nan 8.190 nan 0.000 0.425 32 D N 2.686 122.920 120.400 -0.278 0.000 2.177 32 D HA 0.488 5.128 4.640 0.000 0.000 0.247 32 D C -1.203 174.899 176.300 -0.329 0.000 1.063 32 D CA 0.083 53.976 54.000 -0.178 0.000 0.867 32 D CB 1.971 42.714 40.800 -0.096 0.000 1.168 32 D HN 0.422 nan 8.370 nan 0.000 0.445 33 Y N 0.690 120.989 120.300 -0.002 0.000 2.409 33 Y HA 0.352 4.903 4.550 0.000 0.000 0.343 33 Y C -0.101 175.801 175.900 0.002 0.000 0.973 33 Y CA -1.135 56.965 58.100 0.000 0.000 1.064 33 Y CB 1.818 40.279 38.460 0.002 0.000 1.207 33 Y HN 0.189 nan 8.280 nan 0.000 0.452 34 L N 3.018 124.338 121.223 0.161 0.000 2.317 34 L HA 0.881 5.221 4.340 0.000 0.000 0.281 34 L C -0.382 176.547 176.870 0.097 0.000 1.024 34 L CA -0.669 54.229 54.840 0.096 0.000 0.810 34 L CB 1.145 43.239 42.059 0.058 0.000 1.240 34 L HN 0.693 nan 8.230 nan 0.000 0.427 35 A N 6.136 128.997 122.820 0.068 0.000 2.362 35 A HA 0.512 4.832 4.320 0.000 0.000 0.276 35 A C -0.422 177.189 177.584 0.046 0.000 1.153 35 A CA -0.452 51.616 52.037 0.051 0.000 0.813 35 A CB -0.316 18.705 19.000 0.035 0.000 1.081 35 A HN 0.775 nan 8.150 nan 0.000 0.507 36 L N 5.083 126.334 121.223 0.046 0.000 2.331 36 L HA 0.320 4.660 4.340 0.000 0.000 0.278 36 L C -1.535 175.356 176.870 0.036 0.000 1.106 36 L CA -1.624 53.244 54.840 0.046 0.000 0.824 36 L CB 0.794 42.885 42.059 0.053 0.000 1.142 36 L HN 0.594 nan 8.230 nan 0.000 0.443 37 P HA 0.224 nan 4.420 nan 0.000 0.269 37 P C 0.129 177.444 177.300 0.026 0.000 1.209 37 P CA 0.282 63.398 63.100 0.027 0.000 0.776 37 P CB 1.090 32.805 31.700 0.026 0.000 0.876 38 G N 2.484 111.296 108.800 0.021 0.000 2.746 38 G HA2 -0.151 3.809 3.960 0.000 0.000 0.685 38 G HA3 -0.151 3.809 3.960 0.000 0.000 0.685 38 G C -0.294 174.617 174.900 0.019 0.000 1.350 38 G CA -0.293 44.819 45.100 0.019 0.000 0.837 38 G HN 0.473 nan 8.290 nan 0.000 0.564 39 D N 0.343 120.753 120.400 0.016 0.000 2.363 39 D HA 0.464 5.104 4.640 0.000 0.000 0.214 39 D C 1.573 177.883 176.300 0.017 0.000 1.093 39 D CA 0.818 54.827 54.000 0.015 0.000 0.837 39 D CB 0.404 41.211 40.800 0.012 0.000 0.948 39 D HN 0.943 nan 8.370 nan 0.000 0.507 40 A N 0.788 123.620 122.820 0.021 0.000 2.466 40 A HA 0.179 4.500 4.320 0.000 0.000 0.238 40 A C 0.662 178.261 177.584 0.025 0.000 1.074 40 A CA -0.187 51.864 52.037 0.023 0.000 0.774 40 A CB 0.392 19.408 19.000 0.027 0.000 1.015 40 A HN -0.048 nan 8.150 nan 0.000 0.498 41 K N 0.410 120.825 120.400 0.025 0.000 2.401 41 K HA 0.293 4.613 4.320 0.000 0.000 0.278 41 K C -0.664 175.958 176.600 0.035 0.000 1.018 41 K CA -0.005 56.298 56.287 0.027 0.000 0.981 41 K CB 0.281 32.796 32.500 0.025 0.000 0.933 41 K HN 0.535 nan 8.250 nan 0.000 0.477 42 L N 3.403 124.648 121.223 0.036 0.000 2.289 42 L HA 0.431 4.771 4.340 0.000 0.000 0.285 42 L C -1.121 175.780 176.870 0.051 0.000 1.049 42 L CA 0.027 54.895 54.840 0.047 0.000 0.804 42 L CB 1.331 43.416 42.059 0.045 0.000 1.195 42 L HN 0.769 nan 8.230 nan 0.000 0.428 43 D N 2.536 122.975 120.400 0.065 0.000 2.481 43 D HA 0.505 5.145 4.640 0.000 0.000 0.246 43 D C -1.241 175.113 176.300 0.091 0.000 1.109 43 D CA -0.090 53.952 54.000 0.070 0.000 0.845 43 D CB 1.447 42.289 40.800 0.069 0.000 1.160 43 D HN 0.636 nan 8.370 nan 0.000 0.534 44 T N 3.788 118.393 114.554 0.084 0.000 2.856 44 T HA 0.612 4.962 4.350 0.000 0.000 0.283 44 T C -0.592 174.171 174.700 0.104 0.000 1.008 44 T CA -0.747 61.412 62.100 0.098 0.000 0.997 44 T CB 1.425 70.338 68.868 0.075 0.000 0.992 44 T HN 0.364 nan 8.240 nan 0.000 0.454 45 R N 1.389 121.973 120.500 0.141 0.000 2.566 45 R HA 0.503 4.843 4.340 0.000 0.000 0.271 45 R C -1.518 174.880 176.300 0.163 0.000 1.071 45 R CA -0.460 55.730 56.100 0.150 0.000 0.915 45 R CB 1.459 31.866 30.300 0.178 0.000 1.228 45 R HN 0.651 nan 8.270 nan 0.000 0.449 46 S N 2.283 118.047 115.700 0.106 0.000 2.451 46 S HA 0.554 5.024 4.470 0.000 0.000 0.301 46 S C -0.903 173.753 174.600 0.093 0.000 1.116 46 S CA -0.594 57.650 58.200 0.073 0.000 1.093 46 S CB 1.780 64.999 63.200 0.032 0.000 1.017 46 S HN 0.329 nan 8.310 nan 0.000 0.482 47 V N 3.332 123.318 119.914 0.120 0.000 2.588 47 V HA 0.401 4.521 4.120 0.000 0.000 0.304 47 V C -0.844 175.247 176.094 -0.004 0.000 1.042 47 V CA -1.029 61.310 62.300 0.066 0.000 0.877 47 V CB 2.139 34.076 31.823 0.189 0.000 0.996 47 V HN 0.760 nan 8.190 nan 0.000 0.425 48 D N 3.100 123.416 120.400 -0.141 0.000 2.210 48 D HA 0.548 5.188 4.640 0.000 0.000 0.249 48 D C -0.946 175.160 176.300 -0.325 0.000 1.078 48 D CA 0.157 54.073 54.000 -0.140 0.000 0.875 48 D CB 1.908 42.644 40.800 -0.108 0.000 1.175 48 D HN 0.442 nan 8.370 nan 0.000 0.440 49 Y N 0.094 120.213 120.300 -0.302 0.000 2.633 49 Y HA 0.416 4.966 4.550 0.000 0.000 0.339 49 Y C 0.273 175.917 175.900 -0.426 0.000 1.045 49 Y CA -1.037 56.853 58.100 -0.349 0.000 1.098 49 Y CB 2.327 40.517 38.460 -0.450 0.000 1.296 49 Y HN 0.100 nan 8.280 nan 0.000 0.494 50 K N 1.001 121.353 120.400 -0.080 0.000 2.553 50 K HA 0.673 4.993 4.320 0.000 0.000 0.250 50 K C -1.904 174.701 176.600 0.009 0.000 0.953 50 K CA -0.300 55.943 56.287 -0.074 0.000 0.800 50 K CB 1.060 33.536 32.500 -0.040 0.000 1.243 50 K HN 0.781 nan 8.250 nan 0.000 0.435 51 c N 1.842 120.470 118.600 0.046 0.000 2.407 51 c HA 0.291 4.861 4.570 0.000 0.000 0.366 51 c C 1.669 175.802 174.090 0.072 0.000 1.213 51 c CA -0.684 55.706 56.329 0.102 0.000 2.011 51 c CB 1.338 43.970 42.510 0.202 0.000 2.306 51 c HN 1.020 nan 8.230 nan 0.000 0.527 52 E N 1.158 121.395 120.200 0.061 0.000 2.510 52 E HA -0.157 4.193 4.350 0.000 0.000 0.202 52 E C 0.953 177.580 176.600 0.046 0.000 1.072 52 E CA 0.888 57.313 56.400 0.041 0.000 0.883 52 E CB -0.031 29.686 29.700 0.028 0.000 0.818 52 E HN 0.710 nan 8.360 nan 0.000 0.548 53 N N -1.257 117.482 118.700 0.064 0.000 2.214 53 N HA 0.068 4.809 4.740 0.000 0.000 0.214 53 N C 1.070 176.617 175.510 0.061 0.000 1.132 53 N CA 0.704 53.791 53.050 0.061 0.000 0.856 53 N CB 0.847 39.376 38.487 0.070 0.000 1.020 53 N HN 0.164 nan 8.380 nan 0.000 0.509 54 G N 0.882 109.717 108.800 0.059 0.000 2.336 54 G HA2 -0.316 3.644 3.960 0.000 0.000 0.233 54 G HA3 -0.316 3.644 3.960 0.000 0.000 0.233 54 G C 0.155 175.097 174.900 0.069 0.000 1.053 54 G CA -0.099 45.032 45.100 0.052 0.000 0.625 54 G HN 0.433 nan 8.290 nan 0.000 0.511 55 R N 1.127 121.692 120.500 0.109 0.000 2.678 55 R HA 0.332 4.672 4.340 0.000 0.000 0.264 55 R C -0.107 176.281 176.300 0.146 0.000 0.995 55 R CA 0.883 57.086 56.100 0.172 0.000 1.098 55 R CB 0.107 30.573 30.300 0.277 0.000 0.949 55 R HN 0.384 nan 8.270 nan 0.000 0.422 56 K N 3.424 123.917 120.400 0.155 0.000 2.565 56 K HA 0.343 4.663 4.320 0.000 0.000 0.249 56 K C -1.114 175.546 176.600 0.101 0.000 0.958 56 K CA -0.494 55.792 56.287 -0.002 0.000 0.806 56 K CB 1.498 33.994 32.500 -0.006 0.000 1.194 56 K HN 0.413 nan 8.250 nan 0.000 0.434 57 F N -1.881 118.086 119.950 0.029 0.000 2.869 57 F HA 0.632 5.159 4.527 0.000 0.000 0.325 57 F C -0.827 174.989 175.800 0.027 0.000 1.184 57 F CA -1.065 56.928 58.000 -0.012 0.000 0.951 57 F CB 1.375 40.323 39.000 -0.087 0.000 1.421 57 F HN 0.104 nan 8.300 nan 0.000 0.501 58 T N 1.337 116.028 114.554 0.228 0.000 2.861 58 T HA 0.676 5.026 4.350 0.000 0.000 0.287 58 T C -1.171 173.590 174.700 0.102 0.000 1.003 58 T CA -0.608 61.568 62.100 0.128 0.000 0.977 58 T CB 1.963 70.859 68.868 0.047 0.000 0.996 58 T HN 0.586 nan 8.240 nan 0.000 0.448 59 V N 2.800 122.746 119.914 0.055 0.000 2.667 59 V HA 0.523 4.643 4.120 0.000 0.000 0.308 59 V C -0.212 175.693 176.094 -0.316 0.000 1.048 59 V CA -0.841 61.323 62.300 -0.227 0.000 0.928 59 V CB 1.937 33.520 31.823 -0.399 0.000 1.004 59 V HN 0.826 nan 8.190 nan 0.000 0.444 60 Q N 2.311 121.872 119.800 -0.399 0.000 2.333 60 Q HA 0.483 4.823 4.340 0.000 0.000 0.265 60 Q C -1.975 173.795 176.000 -0.383 0.000 0.989 60 Q CA -0.556 55.087 55.803 -0.268 0.000 0.842 60 Q CB 1.341 30.005 28.738 -0.123 0.000 1.262 60 Q HN 0.697 nan 8.270 nan 0.000 0.451 61 Y N 3.207 123.524 120.300 0.029 0.000 2.342 61 Y HA 0.467 5.017 4.550 0.000 0.000 0.334 61 Y C -0.692 175.248 175.900 0.066 0.000 1.067 61 Y CA -0.678 57.447 58.100 0.043 0.000 1.128 61 Y CB 1.203 39.719 38.460 0.093 0.000 1.200 61 Y HN 0.513 nan 8.280 nan 0.000 0.464 62 L N 4.020 125.382 121.223 0.233 0.000 2.404 62 L HA 0.449 4.789 4.340 0.000 0.000 0.272 62 L C -1.115 175.869 176.870 0.189 0.000 0.980 62 L CA -0.442 54.501 54.840 0.172 0.000 0.836 62 L CB 1.515 43.646 42.059 0.121 0.000 1.238 62 L HN 0.581 nan 8.230 nan 0.000 0.408 63 N N 3.172 121.966 118.700 0.157 0.000 2.442 63 N HA 0.574 5.314 4.740 0.000 0.000 0.274 63 N C -1.063 174.504 175.510 0.096 0.000 1.002 63 N CA -0.850 52.281 53.050 0.135 0.000 0.910 63 N CB 1.815 40.378 38.487 0.126 0.000 1.244 63 N HN 0.396 nan 8.380 nan 0.000 0.492 64 K N 2.636 123.088 120.400 0.086 0.000 2.716 64 K HA 0.402 4.722 4.320 0.000 0.000 0.249 64 K C 0.435 177.068 176.600 0.055 0.000 1.004 64 K CA -0.279 56.046 56.287 0.064 0.000 0.968 64 K CB 0.512 33.049 32.500 0.062 0.000 1.214 64 K HN 0.666 nan 8.250 nan 0.000 0.476 65 G N 3.781 112.609 108.800 0.045 0.000 2.591 65 G HA2 -0.357 3.603 3.960 0.000 0.000 0.298 65 G HA3 -0.357 3.603 3.960 0.000 0.000 0.298 65 G C 0.366 175.289 174.900 0.038 0.000 1.195 65 G CA 0.557 45.679 45.100 0.037 0.000 0.989 65 G HN 0.706 nan 8.290 nan 0.000 0.551 66 D N 1.847 122.267 120.400 0.033 0.000 2.348 66 D HA 0.041 4.681 4.640 0.000 0.000 0.216 66 D C 1.073 177.398 176.300 0.041 0.000 0.970 66 D CA 0.785 54.803 54.000 0.030 0.000 0.889 66 D CB -0.230 40.584 40.800 0.023 0.000 0.912 66 D HN 0.444 nan 8.370 nan 0.000 0.524 67 N N -0.395 118.338 118.700 0.055 0.000 2.456 67 N HA 0.299 5.039 4.740 0.000 0.000 0.288 67 N C -0.842 174.731 175.510 0.106 0.000 1.059 67 N CA -0.201 52.895 53.050 0.075 0.000 0.946 67 N CB 1.680 40.211 38.487 0.074 0.000 1.150 67 N HN -0.236 nan 8.380 nan 0.000 0.479 68 S N 2.214 118.001 115.700 0.146 0.000 2.668 68 S HA 0.566 5.036 4.470 0.000 0.000 0.277 68 S C -1.456 173.356 174.600 0.352 0.000 1.170 68 S CA -0.656 57.682 58.200 0.231 0.000 0.994 68 S CB 0.127 63.446 63.200 0.198 0.000 1.051 68 S HN 0.394 nan 8.310 nan 0.000 0.484 69 L N 2.896 124.328 121.223 0.348 0.000 2.309 69 L HA 1.007 5.347 4.340 0.000 0.000 0.261 69 L C -0.361 176.610 176.870 0.169 0.000 1.021 69 L CA -1.199 53.826 54.840 0.307 0.000 0.823 69 L CB 2.136 44.300 42.059 0.175 0.000 1.366 69 L HN 0.733 nan 8.230 nan 0.000 0.423 70 A N 0.910 123.706 122.820 -0.040 0.000 2.414 70 A HA 0.672 4.992 4.320 0.000 0.000 0.286 70 A C -1.143 176.281 177.584 -0.267 0.000 1.073 70 A CA -0.417 51.387 52.037 -0.389 0.000 0.727 70 A CB 1.479 19.951 19.000 -0.880 0.000 1.215 70 A HN 0.318 nan 8.150 nan 0.000 0.430 71 V N 3.273 123.005 119.914 -0.302 0.000 2.368 71 V HA 0.427 4.547 4.120 0.000 0.000 0.266 71 V C -0.180 175.702 176.094 -0.354 0.000 1.045 71 V CA -0.277 61.906 62.300 -0.196 0.000 0.899 71 V CB 0.885 32.622 31.823 -0.144 0.000 1.006 71 V HN 0.613 nan 8.190 nan 0.000 0.470 72 V N 7.727 127.442 119.914 -0.331 0.000 2.540 72 V HA 0.453 4.573 4.120 0.000 0.000 0.302 72 V C -2.353 173.478 176.094 -0.438 0.000 1.035 72 V CA -1.872 60.074 62.300 -0.590 0.000 0.873 72 V CB 2.605 33.724 31.823 -1.174 0.000 0.992 72 V HN 0.688 nan 8.190 nan 0.000 0.428 73 P HA 0.133 nan 4.420 nan 0.000 0.274 73 P C 0.790 177.687 177.300 -0.672 0.000 1.504 73 P CA -0.084 62.748 63.100 -0.448 0.000 1.011 73 P CB 1.328 32.831 31.700 -0.328 0.000 1.366 74 V N 1.594 121.178 119.914 -0.550 0.000 3.078 74 V HA -0.006 4.114 4.120 0.000 0.000 0.265 74 V C 0.723 176.545 176.094 -0.453 0.000 1.122 74 V CA 1.355 63.260 62.300 -0.659 0.000 1.141 74 V CB -1.396 29.886 31.823 -0.902 0.000 0.735 74 V HN 0.636 nan 8.190 nan 0.000 0.498 75 S N -2.345 113.158 115.700 -0.329 0.000 2.655 75 S HA 0.264 4.734 4.470 0.000 0.000 0.266 75 S C 0.316 174.828 174.600 -0.146 0.000 1.149 75 S CA 0.110 58.197 58.200 -0.187 0.000 0.818 75 S CB 1.111 64.255 63.200 -0.094 0.000 1.130 75 S HN 0.171 nan 8.310 nan 0.000 0.476 76 D N 0.684 121.035 120.400 -0.081 0.000 2.218 76 D HA -0.088 4.552 4.640 0.000 0.000 0.204 76 D C 0.557 176.824 176.300 -0.055 0.000 0.976 76 D CA 1.805 55.771 54.000 -0.056 0.000 0.853 76 D CB -0.256 40.528 40.800 -0.027 0.000 0.939 76 D HN 0.619 nan 8.370 nan 0.000 0.481 77 N N -1.017 117.651 118.700 -0.054 0.000 2.200 77 N HA 0.070 4.810 4.740 0.000 0.000 0.224 77 N C -0.680 174.797 175.510 -0.055 0.000 1.179 77 N CA -0.326 52.696 53.050 -0.047 0.000 0.877 77 N CB 1.055 39.524 38.487 -0.030 0.000 1.072 77 N HN -0.171 nan 8.380 nan 0.000 0.519 78 S N -0.068 115.586 115.700 -0.078 0.000 2.776 78 S HA 0.512 4.982 4.470 0.000 0.000 0.284 78 S C -1.411 173.112 174.600 -0.128 0.000 1.160 78 S CA -0.356 57.795 58.200 -0.081 0.000 1.051 78 S CB 0.590 63.761 63.200 -0.050 0.000 1.037 78 S HN 0.131 nan 8.310 nan 0.000 0.485 79 T N 5.986 120.471 114.554 -0.115 0.000 2.809 79 T HA 0.527 4.878 4.350 0.000 0.000 0.284 79 T C -0.667 173.976 174.700 -0.095 0.000 0.992 79 T CA -0.429 61.591 62.100 -0.132 0.000 0.957 79 T CB 0.655 69.448 68.868 -0.126 0.000 0.942 79 T HN 0.528 nan 8.240 nan 0.000 0.439 80 L N 2.658 123.845 121.223 -0.059 0.000 2.334 80 L HA 0.634 4.974 4.340 0.000 0.000 0.273 80 L C -0.210 176.679 176.870 0.031 0.000 1.013 80 L CA -1.347 53.451 54.840 -0.070 0.000 0.816 80 L CB 1.824 43.734 42.059 -0.248 0.000 1.278 80 L HN 0.303 nan 8.230 nan 0.000 0.431 81 V N 2.853 122.744 119.914 -0.039 0.000 2.353 81 V HA 0.216 4.336 4.120 0.000 0.000 0.264 81 V C -0.167 175.958 176.094 0.053 0.000 1.049 81 V CA -0.147 62.175 62.300 0.035 0.000 0.896 81 V CB 0.058 31.880 31.823 -0.002 0.000 1.025 81 V HN 0.320 nan 8.190 nan 0.000 0.475 82 F N 2.769 122.700 119.950 -0.031 0.000 2.384 82 F HA 0.495 5.022 4.527 0.000 0.000 0.338 82 F C 0.812 176.713 175.800 0.167 0.000 1.103 82 F CA -0.042 58.003 58.000 0.075 0.000 1.157 82 F CB 1.654 40.716 39.000 0.104 0.000 1.167 82 F HN 0.397 nan 8.300 nan 0.000 0.529 83 S N 2.121 118.035 115.700 0.357 0.000 2.472 83 S HA 0.323 4.793 4.470 0.000 0.000 0.303 83 S C -0.549 174.238 174.600 0.313 0.000 1.099 83 S CA -0.833 57.544 58.200 0.295 0.000 1.077 83 S CB 0.562 63.848 63.200 0.144 0.000 1.031 83 S HN 0.653 nan 8.310 nan 0.000 0.487 84 N N 2.762 121.617 118.700 0.259 0.000 2.447 84 N HA 0.249 4.990 4.740 0.000 0.000 0.263 84 N C -0.353 175.108 175.510 -0.080 0.000 1.226 84 N CA 0.023 53.032 53.050 -0.068 0.000 0.906 84 N CB 0.543 38.942 38.487 -0.146 0.000 1.060 84 N HN 0.478 nan 8.380 nan 0.000 0.468 85 V N 1.883 121.699 119.914 -0.164 0.000 2.960 85 V HA 0.533 4.653 4.120 0.000 0.000 0.315 85 V C 0.512 176.487 176.094 -0.199 0.000 1.087 85 V CA -1.310 60.905 62.300 -0.142 0.000 0.982 85 V CB 1.276 33.025 31.823 -0.123 0.000 1.039 85 V HN 0.670 nan 8.190 nan 0.000 0.437 86 I N 3.250 123.734 120.570 -0.144 0.000 2.710 86 I HA 0.418 4.588 4.170 0.000 0.000 0.286 86 I C 0.528 176.543 176.117 -0.169 0.000 1.181 86 I CA 1.277 62.500 61.300 -0.129 0.000 1.430 86 I CB 0.781 38.734 38.000 -0.078 0.000 1.367 86 I HN 1.223 nan 8.210 nan 0.000 0.577 87 S N 5.011 120.637 115.700 -0.123 0.000 2.615 87 S HA 0.666 5.136 4.470 0.000 0.000 0.269 87 S C 0.072 174.695 174.600 0.039 0.000 1.161 87 S CA -0.261 57.899 58.200 -0.067 0.000 0.817 87 S CB 1.335 64.448 63.200 -0.144 0.000 1.131 87 S HN 0.722 nan 8.310 nan 0.000 0.467 88 A N 1.211 124.103 122.820 0.121 0.000 1.911 88 A HA 0.525 4.845 4.320 0.000 0.000 0.212 88 A C 1.144 178.796 177.584 0.113 0.000 1.189 88 A CA 1.147 53.242 52.037 0.097 0.000 0.639 88 A CB -0.918 18.138 19.000 0.093 0.000 0.839 88 A HN 1.766 nan 8.150 nan 0.000 0.449 89 S N -2.644 113.174 115.700 0.196 0.000 2.570 89 S HA 0.653 5.123 4.470 0.000 0.000 0.286 89 S C 0.266 175.051 174.600 0.308 0.000 1.099 89 S CA -0.016 58.283 58.200 0.165 0.000 0.913 89 S CB 1.263 64.508 63.200 0.076 0.000 1.085 89 S HN 2.146 nan 8.310 nan 0.000 0.480 90 G N 0.468 109.388 108.800 0.199 0.000 2.750 90 G HA2 0.374 4.334 3.960 0.000 0.000 0.228 90 G HA3 0.374 4.334 3.960 0.000 0.000 0.228 90 G C -0.095 174.956 174.900 0.251 0.000 1.367 90 G CA -0.317 44.937 45.100 0.256 0.000 0.871 90 G HN 2.061 nan 8.290 nan 0.000 0.560 91 A N 0.050 123.009 122.820 0.233 0.000 2.293 91 A HA 0.716 5.037 4.320 0.000 0.000 0.312 91 A C 0.193 177.685 177.584 -0.153 0.000 1.309 91 A CA 0.289 52.303 52.037 -0.038 0.000 0.839 91 A CB 0.839 19.847 19.000 0.013 0.000 1.155 91 A HN 0.897 nan 8.150 nan 0.000 0.501 92 K N 2.607 122.686 120.400 -0.535 0.000 2.183 92 K HA 0.593 4.913 4.320 0.000 0.000 0.274 92 K C -1.660 174.639 176.600 -0.501 0.000 1.009 92 K CA -0.239 55.599 56.287 -0.749 0.000 0.888 92 K CB 0.642 32.321 32.500 -1.369 0.000 1.078 92 K HN 0.648 nan 8.250 nan 0.000 0.459 93 Y N 1.009 121.336 120.300 0.045 0.000 2.499 93 Y HA 0.592 5.142 4.550 0.000 0.000 0.347 93 Y C -0.191 175.951 175.900 0.402 0.000 0.987 93 Y CA -1.021 57.228 58.100 0.248 0.000 1.044 93 Y CB 2.417 41.111 38.460 0.390 0.000 1.245 93 Y HN 0.620 nan 8.280 nan 0.000 0.461 94 A N 1.627 124.748 122.820 0.501 0.000 2.401 94 A HA 1.000 5.320 4.320 0.000 0.000 0.310 94 A C -1.290 176.322 177.584 0.047 0.000 1.075 94 A CA -0.344 51.889 52.037 0.328 0.000 0.746 94 A CB 1.378 20.450 19.000 0.120 0.000 1.277 94 A HN 1.224 nan 8.150 nan 0.000 0.425 95 A N 0.679 123.355 122.820 -0.240 0.000 2.573 95 A HA 0.738 5.059 4.320 0.000 0.000 0.299 95 A C 0.586 177.986 177.584 -0.307 0.000 1.060 95 A CA 0.435 52.165 52.037 -0.511 0.000 0.736 95 A CB 0.079 18.325 19.000 -1.256 0.000 1.280 95 A HN 2.852 nan 8.150 nan 0.000 0.401 96 G N 1.731 110.423 108.800 -0.180 0.000 2.634 96 G HA2 -0.252 3.708 3.960 0.000 0.000 0.309 96 G HA3 -0.252 3.708 3.960 0.000 0.000 0.309 96 G C 0.468 175.320 174.900 -0.081 0.000 1.265 96 G CA 1.494 46.538 45.100 -0.092 0.000 0.998 96 G HN 2.021 nan 8.290 nan 0.000 0.551 97 Q N -0.267 119.447 119.800 -0.143 0.000 2.246 97 Q HA 0.550 4.890 4.340 0.000 0.000 0.202 97 Q C -0.026 175.838 176.000 -0.227 0.000 0.883 97 Q CA 0.227 55.902 55.803 -0.212 0.000 0.952 97 Q CB 0.236 28.796 28.738 -0.297 0.000 1.078 97 Q HN 0.588 nan 8.270 nan 0.000 0.493 98 Y N 0.102 120.454 120.300 0.086 0.000 2.496 98 Y HA 0.552 5.102 4.550 0.000 0.000 0.331 98 Y C -0.030 176.110 175.900 0.400 0.000 1.140 98 Y CA -1.583 56.677 58.100 0.266 0.000 1.166 98 Y CB 1.307 39.995 38.460 0.380 0.000 1.249 98 Y HN -0.008 nan 8.280 nan 0.000 0.479 99 I N 1.677 122.687 120.570 0.733 0.000 2.499 99 I HA 0.079 4.249 4.170 0.000 0.000 0.288 99 I C -1.269 175.319 176.117 0.785 0.000 1.048 99 I CA -1.063 60.636 61.300 0.665 0.000 1.062 99 I CB 1.768 40.024 38.000 0.428 0.000 1.238 99 I HN 0.735 nan 8.210 nan 0.000 0.426 100 W N 8.009 129.551 121.300 0.403 0.000 2.296 100 W HA 0.285 4.945 4.660 0.000 0.000 0.316 100 W C -1.819 174.950 176.519 0.417 0.000 1.022 100 W CA -0.595 56.844 57.345 0.157 0.000 1.324 100 W CB 1.410 30.583 29.460 -0.479 0.000 1.227 100 W HN 0.538 nan 8.180 nan 0.000 0.409 101 W N 7.300 128.533 121.300 -0.111 0.000 2.362 101 W HA 0.299 4.959 4.660 0.000 0.000 0.316 101 W C -0.431 175.899 176.519 -0.316 0.000 1.024 101 W CA -0.775 56.531 57.345 -0.064 0.000 1.270 101 W CB 1.510 31.063 29.460 0.155 0.000 1.273 101 W HN 0.352 nan 8.180 nan 0.000 0.424 102 T N 2.080 116.729 114.554 0.157 0.000 2.895 102 T HA 0.656 5.007 4.350 0.000 0.000 0.283 102 T C -0.833 173.912 174.700 0.076 0.000 1.014 102 T CA -0.704 61.390 62.100 -0.009 0.000 1.037 102 T CB 2.463 71.365 68.868 0.056 0.000 1.006 102 T HN 0.260 nan 8.240 nan 0.000 0.468 103 K N 1.490 121.883 120.400 -0.013 0.000 2.690 103 K HA 0.568 4.888 4.320 0.000 0.000 0.243 103 K C 0.606 177.197 176.600 -0.014 0.000 0.982 103 K CA 0.564 56.837 56.287 -0.023 0.000 0.955 103 K CB 0.652 33.092 32.500 -0.100 0.000 1.185 103 K HN 1.270 nan 8.250 nan 0.000 0.467 104 G N 3.220 112.021 108.800 0.002 0.000 2.574 104 G HA2 -0.344 3.617 3.960 0.000 0.000 0.286 104 G HA3 -0.344 3.617 3.960 0.000 0.000 0.286 104 G C 0.459 175.367 174.900 0.014 0.000 1.212 104 G CA 0.395 45.494 45.100 -0.002 0.000 0.979 104 G HN 0.635 nan 8.290 nan 0.000 0.557 105 E N 1.628 121.831 120.200 0.006 0.000 2.502 105 E HA 0.123 4.473 4.350 0.000 0.000 0.194 105 E C 0.874 177.515 176.600 0.069 0.000 1.062 105 E CA 0.571 56.978 56.400 0.012 0.000 0.867 105 E CB 0.147 29.831 29.700 -0.027 0.000 0.888 105 E HN 0.619 nan 8.360 nan 0.000 0.510 106 E N 0.352 120.580 120.200 0.047 0.000 2.250 106 E HA 0.587 4.937 4.350 0.000 0.000 0.265 106 E C -0.684 175.909 176.600 -0.013 0.000 1.033 106 E CA -0.600 55.819 56.400 0.032 0.000 0.888 106 E CB 1.695 31.375 29.700 -0.033 0.000 1.151 106 E HN 0.056 nan 8.360 nan 0.000 0.412 107 A N 0.904 123.649 122.820 -0.125 0.000 2.612 107 A HA 0.661 4.981 4.320 0.000 0.000 0.293 107 A C -1.196 176.113 177.584 -0.458 0.000 1.075 107 A CA -0.675 51.089 52.037 -0.455 0.000 0.680 107 A CB 2.114 20.558 19.000 -0.927 0.000 1.279 107 A HN 0.433 nan 8.150 nan 0.000 0.411 108 T N 1.137 115.353 114.554 -0.563 0.000 2.928 108 T HA 0.526 4.876 4.350 0.000 0.000 0.296 108 T C -1.341 173.127 174.700 -0.387 0.000 1.000 108 T CA -0.226 61.603 62.100 -0.453 0.000 0.989 108 T CB 1.228 69.792 68.868 -0.506 0.000 1.005 108 T HN 0.885 nan 8.240 nan 0.000 0.442 109 L N 4.432 125.552 121.223 -0.171 0.000 2.276 109 L HA 0.597 4.937 4.340 0.000 0.000 0.286 109 L C -1.596 175.310 176.870 0.060 0.000 1.024 109 L CA -0.440 54.513 54.840 0.188 0.000 0.826 109 L CB 0.105 42.381 42.059 0.362 0.000 1.211 109 L HN 0.606 nan 8.230 nan 0.000 0.422 110 Y N 3.898 124.411 120.300 0.355 0.000 2.361 110 Y HA 0.829 5.379 4.550 0.000 0.000 0.332 110 Y C 0.923 177.020 175.900 0.329 0.000 1.101 110 Y CA -0.212 58.059 58.100 0.286 0.000 1.137 110 Y CB 1.974 40.579 38.460 0.242 0.000 1.207 110 Y HN 0.841 nan 8.280 nan 0.000 0.463 111 G N 2.169 111.170 108.800 0.335 0.000 2.465 111 G HA2 0.057 4.017 3.960 0.000 0.000 0.681 111 G HA3 0.057 4.017 3.960 0.000 0.000 0.681 111 G C -1.904 173.006 174.900 0.017 0.000 1.340 111 G CA -1.075 44.057 45.100 0.053 0.000 0.884 111 G HN 0.476 nan 8.290 nan 0.000 0.650 122 V N 0.788 120.632 119.914 -0.116 0.000 2.498 122 V HA 0.612 4.732 4.120 0.000 0.000 0.279 122 V C 0.932 176.985 176.094 -0.069 0.000 1.048 122 V CA -0.005 62.276 62.300 -0.032 0.000 0.967 122 V CB 1.146 33.005 31.823 0.061 0.000 0.988 122 V HN 1.281 nan 8.190 nan 0.000 0.473 123 A N 4.875 127.670 122.820 -0.043 0.000 2.289 123 A HA 0.632 4.952 4.320 0.000 0.000 0.298 123 A C -0.186 177.406 177.584 0.012 0.000 1.208 123 A CA -0.286 51.720 52.037 -0.051 0.000 0.845 123 A CB 0.243 19.214 19.000 -0.047 0.000 1.125 123 A HN 0.895 nan 8.150 nan 0.000 0.517 124 c N 1.682 120.292 118.600 0.016 0.000 2.779 124 c HA 0.758 5.328 4.570 0.000 0.000 0.314 124 c C 0.001 174.181 174.090 0.150 0.000 1.231 124 c CA -0.920 55.475 56.329 0.111 0.000 1.652 124 c CB 1.717 44.349 42.510 0.203 0.000 2.198 124 c HN 0.921 nan 8.230 nan 0.000 0.483 125 K N 0.538 121.052 120.400 0.189 0.000 2.375 125 K HA 0.455 4.775 4.320 0.000 0.000 0.249 125 K C -0.827 175.815 176.600 0.070 0.000 0.942 125 K CA -0.481 55.882 56.287 0.127 0.000 0.806 125 K CB 1.657 34.176 32.500 0.031 0.000 1.227 125 K HN 0.626 nan 8.250 nan 0.000 0.430 126 E N 2.572 122.699 120.200 -0.121 0.000 2.384 126 E HA 0.122 4.473 4.350 0.000 0.000 0.266 126 E C -0.279 176.175 176.600 -0.244 0.000 1.012 126 E CA 0.315 56.453 56.400 -0.436 0.000 0.901 126 E CB 0.432 29.922 29.700 -0.349 0.000 0.967 126 E HN 0.309 nan 8.360 nan 0.000 0.435 127 R N 0.000 120.339 120.500 -0.268 0.000 2.786 127 R HA 0.000 4.340 4.340 0.000 0.000 0.208 127 R CA 0.000 56.007 56.100 -0.154 0.000 0.921 127 R CB 0.000 30.241 30.300 -0.098 0.000 0.687 127 R HN 0.000 nan 8.270 nan 0.000 0.535