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 1v9z_1_A DATA FIRST_RESID 20 DATA SEQUENCE GIFFPALEQN MMGAVLINEN DEVMFFNPAA EKLWGYKREE VIGNNIDMLI DATA SEQUENCE PRDLRPAHPE YIRHNREGGK ARVEGMSREL QLEKKDGSKI WTRFALSKVS DATA SEQUENCE AEGKVYYLAL VRD 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 20 G HA2 0.000 nan 3.960 nan 0.000 0.244 20 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 20 G C 0.000 174.926 174.900 0.043 0.000 0.946 20 G CA 0.000 45.152 45.100 0.087 0.000 0.502 21 I N 1.459 121.986 120.570 -0.073 0.000 4.139 21 I HA 0.406 4.585 4.170 0.015 0.000 0.320 21 I C 1.634 177.605 176.117 -0.244 0.000 1.290 21 I CA 0.038 61.217 61.300 -0.200 0.000 1.253 21 I CB 0.029 37.824 38.000 -0.343 0.000 1.122 21 I HN 0.423 nan 8.210 nan 0.000 0.421 22 F N -0.280 119.684 119.950 0.024 0.000 2.186 22 F HA -0.158 4.374 4.527 0.008 0.000 0.299 22 F C 2.225 178.022 175.800 -0.005 0.000 1.090 22 F CA 1.835 59.836 58.000 0.002 0.000 1.307 22 F CB -0.783 38.213 39.000 -0.005 0.000 1.019 22 F HN 0.165 nan 8.300 nan 0.000 0.489 23 F N 1.898 121.892 119.950 0.075 0.000 2.084 23 F HA -0.017 4.518 4.527 0.013 0.000 0.296 23 F C -0.852 174.954 175.800 0.010 0.000 1.111 23 F CA 0.866 58.851 58.000 -0.024 0.000 1.224 23 F CB -1.907 37.076 39.000 -0.028 0.000 0.991 23 F HN -0.166 nan 8.300 nan 0.000 0.471 24 P HA -0.174 nan 4.420 nan 0.000 0.218 24 P C 1.498 178.683 177.300 -0.191 0.000 1.148 24 P CA 2.361 65.335 63.100 -0.211 0.000 0.822 24 P CB -0.360 31.319 31.700 -0.036 0.000 0.784 25 A N -1.153 121.588 122.820 -0.132 0.000 1.933 25 A HA -0.136 4.193 4.320 0.015 0.000 0.218 25 A C 2.128 179.671 177.584 -0.068 0.000 1.175 25 A CA 1.399 53.384 52.037 -0.088 0.000 0.628 25 A CB -1.433 17.526 19.000 -0.067 0.000 0.814 25 A HN 0.149 nan 8.150 nan 0.000 0.444 26 L N -1.456 119.711 121.223 -0.094 0.000 2.202 26 L HA -0.030 4.319 4.340 0.015 0.000 0.205 26 L C 2.540 179.430 176.870 0.033 0.000 1.083 26 L CA 1.167 56.001 54.840 -0.011 0.000 0.790 26 L CB -0.283 41.754 42.059 -0.036 0.000 0.942 26 L HN 0.451 nan 8.230 nan 0.000 0.452 27 E N 1.028 121.113 120.200 -0.190 0.000 2.058 27 E HA -0.262 4.097 4.350 0.015 0.000 0.194 27 E C 1.771 178.311 176.600 -0.101 0.000 0.997 27 E CA 1.662 57.957 56.400 -0.175 0.000 0.801 27 E CB -0.034 29.223 29.700 -0.738 0.000 0.746 27 E HN 0.448 nan 8.360 nan 0.000 0.450 28 Q N 0.293 120.024 119.800 -0.114 0.000 2.280 28 Q HA 0.127 4.476 4.340 0.015 0.000 0.202 28 Q C -0.077 175.895 176.000 -0.048 0.000 0.903 28 Q CA -0.419 55.344 55.803 -0.066 0.000 0.948 28 Q CB 0.043 28.746 28.738 -0.059 0.000 1.058 28 Q HN 0.188 nan 8.270 nan 0.000 0.493 29 N N 0.750 119.426 118.700 -0.039 0.000 2.441 29 N HA -0.024 4.725 4.740 0.015 0.000 0.251 29 N C 0.856 176.346 175.510 -0.033 0.000 1.242 29 N CA 0.291 53.325 53.050 -0.027 0.000 0.898 29 N CB 0.783 39.267 38.487 -0.005 0.000 1.100 29 N HN 0.103 nan 8.380 nan 0.000 0.443 30 M N 1.776 121.357 119.600 -0.031 0.000 2.229 30 M HA 0.022 4.511 4.480 0.015 0.000 0.264 30 M C 0.823 177.094 176.300 -0.047 0.000 1.063 30 M CA 1.218 56.496 55.300 -0.036 0.000 1.114 30 M CB -0.413 32.169 32.600 -0.030 0.000 1.387 30 M HN 0.527 nan 8.290 nan 0.000 0.420 31 M N -0.388 119.185 119.600 -0.045 0.000 2.255 31 M HA 0.307 4.796 4.480 0.015 0.000 0.336 31 M C 0.859 177.114 176.300 -0.075 0.000 1.135 31 M CA -0.306 54.956 55.300 -0.063 0.000 1.145 31 M CB 0.590 33.160 32.600 -0.050 0.000 1.473 31 M HN 0.159 nan 8.290 nan 0.000 0.462 32 G N 1.029 109.766 108.800 -0.106 0.000 2.442 32 G HA2 0.530 4.499 3.960 0.015 0.000 0.249 32 G HA3 0.530 4.499 3.960 0.015 0.000 0.249 32 G C -1.028 173.825 174.900 -0.080 0.000 1.263 32 G CA -0.517 44.513 45.100 -0.117 0.000 0.846 32 G HN 0.831 nan 8.290 nan 0.000 0.555 33 A N 1.597 124.347 122.820 -0.116 0.000 2.343 33 A HA 0.673 5.002 4.320 0.015 0.000 0.308 33 A C -0.836 176.722 177.584 -0.044 0.000 1.092 33 A CA -0.511 51.535 52.037 0.015 0.000 0.751 33 A CB 1.954 21.065 19.000 0.185 0.000 1.203 33 A HN 0.933 nan 8.150 nan 0.000 0.452 34 V N 3.451 123.424 119.914 0.099 0.000 2.443 34 V HA 0.454 4.584 4.120 0.015 0.000 0.293 34 V C -0.937 175.309 176.094 0.254 0.000 1.021 34 V CA -0.371 62.008 62.300 0.131 0.000 0.848 34 V CB 1.321 33.204 31.823 0.099 0.000 0.998 34 V HN 0.814 nan 8.190 nan 0.000 0.424 35 L N 7.586 129.004 121.223 0.325 0.000 2.305 35 L HA 0.795 5.144 4.340 0.015 0.000 0.284 35 L C -0.555 176.474 176.870 0.264 0.000 1.013 35 L CA -0.171 54.872 54.840 0.339 0.000 0.819 35 L CB 1.430 43.735 42.059 0.411 0.000 1.227 35 L HN 0.701 nan 8.230 nan 0.000 0.417 36 I N 2.283 122.979 120.570 0.208 0.000 2.562 36 I HA 0.689 4.869 4.170 0.015 0.000 0.301 36 I C -0.079 175.951 176.117 -0.144 0.000 1.003 36 I CA -0.462 60.885 61.300 0.078 0.000 1.127 36 I CB 1.485 39.543 38.000 0.096 0.000 1.304 36 I HN 0.691 nan 8.210 nan 0.000 0.446 37 N N 3.858 122.363 118.700 -0.325 0.000 2.381 37 N HA 0.089 4.838 4.740 0.015 0.000 0.289 37 N C 0.865 176.087 175.510 -0.480 0.000 1.288 37 N CA 0.251 52.812 53.050 -0.816 0.000 0.960 37 N CB -0.115 38.072 38.487 -0.499 0.000 1.116 37 N HN 0.755 nan 8.380 nan 0.000 0.557 38 E N -0.943 119.006 120.200 -0.420 0.000 2.265 38 E HA -0.191 4.168 4.350 0.015 0.000 0.196 38 E C -0.265 176.292 176.600 -0.072 0.000 0.996 38 E CA 1.117 57.417 56.400 -0.167 0.000 0.832 38 E CB -0.567 29.078 29.700 -0.091 0.000 0.756 38 E HN 0.545 nan 8.360 nan 0.000 0.491 39 N N 1.517 120.170 118.700 -0.079 0.000 2.273 39 N HA 0.018 4.767 4.740 0.015 0.000 0.231 39 N C -0.669 174.827 175.510 -0.024 0.000 1.134 39 N CA 0.248 53.277 53.050 -0.035 0.000 0.856 39 N CB 0.464 38.932 38.487 -0.032 0.000 1.068 39 N HN 0.055 nan 8.380 nan 0.000 0.510 40 D N 0.433 120.822 120.400 -0.018 0.000 3.012 40 D HA -0.173 4.476 4.640 0.015 0.000 0.222 40 D C -0.376 175.915 176.300 -0.015 0.000 1.167 40 D CA 1.018 55.024 54.000 0.010 0.000 0.854 40 D CB -1.345 39.474 40.800 0.031 0.000 1.107 40 D HN 0.522 nan 8.370 nan 0.000 0.421 41 E N -0.148 120.028 120.200 -0.040 0.000 2.216 41 E HA 0.425 4.784 4.350 0.015 0.000 0.279 41 E C 0.215 176.799 176.600 -0.027 0.000 0.997 41 E CA -0.842 55.532 56.400 -0.042 0.000 0.817 41 E CB 1.793 31.467 29.700 -0.043 0.000 1.096 41 E HN -0.123 nan 8.360 nan 0.000 0.393 42 V N 4.593 124.486 119.914 -0.035 0.000 2.479 42 V HA -0.037 4.093 4.120 0.015 0.000 0.281 42 V C 0.881 177.004 176.094 0.048 0.000 1.031 42 V CA 0.466 62.768 62.300 0.002 0.000 1.038 42 V CB 0.566 32.347 31.823 -0.070 0.000 0.981 42 V HN 0.803 nan 8.190 nan 0.000 0.478 43 M N 4.396 124.079 119.600 0.138 0.000 2.379 43 M HA 0.355 4.844 4.480 0.015 0.000 0.265 43 M C -0.069 176.425 176.300 0.324 0.000 1.095 43 M CA 0.788 56.205 55.300 0.194 0.000 1.075 43 M CB 0.497 33.231 32.600 0.224 0.000 1.443 43 M HN 0.579 nan 8.290 nan 0.000 0.519 44 F N 0.431 120.478 119.950 0.161 0.000 2.596 44 F HA 0.523 5.060 4.527 0.017 0.000 0.311 44 F C -2.026 173.924 175.800 0.249 0.000 1.116 44 F CA -1.092 57.029 58.000 0.202 0.000 0.957 44 F CB 1.863 40.986 39.000 0.204 0.000 1.250 44 F HN -0.094 nan 8.300 nan 0.000 0.444 45 F N 7.719 127.258 119.950 -0.686 0.000 2.915 45 F HA 0.294 4.831 4.527 0.017 0.000 0.350 45 F C -1.214 174.199 175.800 -0.644 0.000 1.248 45 F CA -0.704 56.976 58.000 -0.533 0.000 1.084 45 F CB 0.633 39.463 39.000 -0.283 0.000 1.391 45 F HN 0.557 nan 8.300 nan 0.000 0.548 46 N N 5.975 124.153 118.700 -0.870 0.000 2.445 46 N HA 0.424 5.174 4.740 0.015 0.000 0.264 46 N C -2.424 172.898 175.510 -0.312 0.000 1.227 46 N CA -2.091 50.634 53.050 -0.542 0.000 0.963 46 N CB 0.659 38.909 38.487 -0.395 0.000 1.188 46 N HN 0.241 nan 8.380 nan 0.000 0.491 47 P HA -0.172 nan 4.420 nan 0.000 0.216 47 P C 1.036 178.292 177.300 -0.073 0.000 1.154 47 P CA 2.670 65.737 63.100 -0.056 0.000 0.865 47 P CB -0.084 31.601 31.700 -0.024 0.000 0.789 48 A N -0.208 122.547 122.820 -0.109 0.000 1.902 48 A HA -0.141 4.188 4.320 0.015 0.000 0.217 48 A C 2.310 179.825 177.584 -0.116 0.000 1.181 48 A CA 2.135 54.115 52.037 -0.094 0.000 0.623 48 A CB -1.591 17.352 19.000 -0.094 0.000 0.818 48 A HN 0.210 nan 8.150 nan 0.000 0.443 49 A N -0.333 122.334 122.820 -0.256 0.000 1.969 49 A HA -0.127 4.202 4.320 0.015 0.000 0.218 49 A C 1.882 179.399 177.584 -0.111 0.000 1.169 49 A CA 1.495 53.327 52.037 -0.342 0.000 0.635 49 A CB -0.455 17.872 19.000 -1.121 0.000 0.810 49 A HN 0.646 nan 8.150 nan 0.000 0.445 50 E N 0.085 120.269 120.200 -0.026 0.000 2.077 50 E HA -0.192 4.167 4.350 0.015 0.000 0.193 50 E C 1.932 178.671 176.600 0.232 0.000 0.989 50 E CA 1.402 58.005 56.400 0.337 0.000 0.800 50 E CB -0.143 29.705 29.700 0.247 0.000 0.746 50 E HN 0.623 nan 8.360 nan 0.000 0.452 51 K N 0.437 120.900 120.400 0.105 0.000 2.155 51 K HA -0.055 4.274 4.320 0.015 0.000 0.203 51 K C 2.218 178.846 176.600 0.047 0.000 1.052 51 K CA 0.669 56.992 56.287 0.060 0.000 0.948 51 K CB -0.013 32.495 32.500 0.013 0.000 0.728 51 K HN 0.098 nan 8.250 nan 0.000 0.448 52 L N -0.378 120.872 121.223 0.046 0.000 2.005 52 L HA -0.121 4.228 4.340 0.015 0.000 0.207 52 L C 2.415 179.263 176.870 -0.037 0.000 1.072 52 L CA 1.170 55.973 54.840 -0.063 0.000 0.744 52 L CB -0.309 41.634 42.059 -0.193 0.000 0.895 52 L HN 0.353 nan 8.230 nan 0.000 0.433 53 W N -0.396 120.960 121.300 0.094 0.000 2.523 53 W HA 0.076 4.742 4.660 0.011 0.000 0.278 53 W C 1.541 178.063 176.519 0.005 0.000 1.236 53 W CA 1.306 58.744 57.345 0.156 0.000 1.306 53 W CB -0.144 29.577 29.460 0.436 0.000 1.101 53 W HN 0.438 nan 8.180 nan 0.000 0.577 54 G N -0.868 108.067 108.800 0.225 0.000 2.141 54 G HA2 -0.296 3.673 3.960 0.015 0.000 0.231 54 G HA3 -0.296 3.673 3.960 0.015 0.000 0.231 54 G C -0.558 174.288 174.900 -0.090 0.000 0.984 54 G CA -0.189 44.911 45.100 0.000 0.000 0.660 54 G HN 0.187 nan 8.290 nan 0.000 0.525 55 Y N 0.620 121.043 120.300 0.205 0.000 2.409 55 Y HA 0.647 5.206 4.550 0.015 0.000 0.339 55 Y C 0.708 176.653 175.900 0.074 0.000 1.033 55 Y CA -1.124 57.013 58.100 0.062 0.000 1.094 55 Y CB 1.253 39.652 38.460 -0.101 0.000 1.210 55 Y HN -0.139 nan 8.280 nan 0.000 0.456 56 K N 2.271 122.776 120.400 0.176 0.000 2.237 56 K HA 0.169 4.498 4.320 0.015 0.000 0.270 56 K C 1.226 177.837 176.600 0.019 0.000 1.015 56 K CA -0.321 56.037 56.287 0.118 0.000 0.949 56 K CB 0.860 33.403 32.500 0.071 0.000 0.976 56 K HN 0.753 nan 8.250 nan 0.000 0.472 57 R N 1.736 122.285 120.500 0.080 0.000 2.103 57 R HA -0.215 4.134 4.340 0.015 0.000 0.242 57 R C 0.837 177.071 176.300 -0.109 0.000 1.142 57 R CA 1.901 58.002 56.100 0.002 0.000 0.960 57 R CB 0.179 30.562 30.300 0.139 0.000 0.858 57 R HN 0.516 nan 8.270 nan 0.000 0.439 58 E N 0.455 120.630 120.200 -0.042 0.000 2.209 58 E HA -0.176 4.184 4.350 0.015 0.000 0.196 58 E C 1.491 178.034 176.600 -0.096 0.000 0.993 58 E CA 1.416 57.787 56.400 -0.048 0.000 0.819 58 E CB -0.021 29.672 29.700 -0.012 0.000 0.745 58 E HN 0.541 nan 8.360 nan 0.000 0.477 59 E N -0.526 119.597 120.200 -0.128 0.000 2.435 59 E HA -0.012 4.347 4.350 0.015 0.000 0.195 59 E C 1.250 177.662 176.600 -0.315 0.000 1.029 59 E CA 0.370 56.673 56.400 -0.162 0.000 0.865 59 E CB 0.480 30.135 29.700 -0.075 0.000 0.833 59 E HN 0.107 nan 8.360 nan 0.000 0.510 60 V N 0.739 120.403 119.914 -0.416 0.000 3.048 60 V HA 0.060 4.189 4.120 0.015 0.000 0.241 60 V C 0.993 176.886 176.094 -0.336 0.000 1.129 60 V CA -0.042 61.931 62.300 -0.545 0.000 1.128 60 V CB 0.199 31.399 31.823 -1.038 0.000 0.849 60 V HN 0.140 nan 8.190 nan 0.000 0.475 61 I N 2.212 122.646 120.570 -0.227 0.000 2.821 61 I HA 0.223 4.402 4.170 0.015 0.000 0.294 61 I C 1.572 177.635 176.117 -0.089 0.000 1.210 61 I CA 1.599 62.836 61.300 -0.105 0.000 1.430 61 I CB -0.230 37.748 38.000 -0.037 0.000 1.356 61 I HN 0.467 nan 8.210 nan 0.000 0.563 62 G N 4.033 112.796 108.800 -0.062 0.000 2.253 62 G HA2 -0.254 3.715 3.960 0.015 0.000 0.251 62 G HA3 -0.254 3.715 3.960 0.015 0.000 0.251 62 G C 0.305 175.160 174.900 -0.076 0.000 0.998 62 G CA -0.318 44.750 45.100 -0.054 0.000 0.621 62 G HN 0.581 nan 8.290 nan 0.000 0.524 63 N N 0.569 119.198 118.700 -0.118 0.000 2.493 63 N HA 0.374 5.123 4.740 0.015 0.000 0.275 63 N C 0.135 175.573 175.510 -0.120 0.000 1.186 63 N CA -0.468 52.504 53.050 -0.131 0.000 0.978 63 N CB 0.571 38.944 38.487 -0.190 0.000 1.184 63 N HN 0.412 nan 8.380 nan 0.000 0.487 64 N N 0.157 118.796 118.700 -0.102 0.000 2.441 64 N HA -0.030 4.719 4.740 0.015 0.000 0.251 64 N C 1.266 176.713 175.510 -0.105 0.000 1.242 64 N CA -0.244 52.758 53.050 -0.079 0.000 0.898 64 N CB 0.461 38.914 38.487 -0.057 0.000 1.100 64 N HN 0.479 nan 8.380 nan 0.000 0.443 65 I N 1.936 122.462 120.570 -0.073 0.000 2.530 65 I HA -0.252 3.927 4.170 0.015 0.000 0.257 65 I C 1.612 177.661 176.117 -0.114 0.000 1.179 65 I CA 1.310 62.559 61.300 -0.086 0.000 1.440 65 I CB -0.446 37.546 38.000 -0.014 0.000 1.087 65 I HN 0.702 nan 8.210 nan 0.000 0.440 66 D N 0.546 120.897 120.400 -0.082 0.000 2.149 66 D HA -0.285 4.364 4.640 0.015 0.000 0.194 66 D C 2.182 178.421 176.300 -0.101 0.000 1.001 66 D CA 2.239 56.194 54.000 -0.075 0.000 0.849 66 D CB -0.157 40.616 40.800 -0.045 0.000 0.939 66 D HN 0.597 nan 8.370 nan 0.000 0.449 67 M N -0.829 118.681 119.600 -0.151 0.000 2.539 67 M HA -0.068 4.421 4.480 0.015 0.000 0.261 67 M C 1.480 177.660 176.300 -0.199 0.000 1.069 67 M CA 1.235 56.417 55.300 -0.197 0.000 1.081 67 M CB -0.058 32.346 32.600 -0.326 0.000 1.412 67 M HN -0.059 nan 8.290 nan 0.000 0.482 68 L N 0.542 121.654 121.223 -0.184 0.000 2.554 68 L HA 0.290 4.640 4.340 0.015 0.000 0.225 68 L C 0.464 177.457 176.870 0.204 0.000 1.104 68 L CA -0.476 54.307 54.840 -0.095 0.000 0.866 68 L CB 0.123 41.959 42.059 -0.370 0.000 1.047 68 L HN 0.269 nan 8.230 nan 0.000 0.468 69 I N 0.821 121.397 120.570 0.010 0.000 2.472 69 I HA 0.256 4.435 4.170 0.015 0.000 0.290 69 I C -2.041 174.083 176.117 0.011 0.000 1.016 69 I CA -2.629 58.633 61.300 -0.063 0.000 1.348 69 I CB 0.224 38.073 38.000 -0.253 0.000 1.417 69 I HN -0.293 nan 8.210 nan 0.000 0.521 70 P HA 0.143 nan 4.420 nan 0.000 0.267 70 P C 0.784 178.080 177.300 -0.007 0.000 1.200 70 P CA -0.185 62.912 63.100 -0.005 0.000 0.772 70 P CB 0.518 32.183 31.700 -0.058 0.000 0.855 71 R N 2.322 122.826 120.500 0.006 0.000 2.103 71 R HA -0.171 4.178 4.340 0.015 0.000 0.242 71 R C 1.021 177.322 176.300 0.002 0.000 1.142 71 R CA 1.972 58.076 56.100 0.007 0.000 0.960 71 R CB -0.920 29.386 30.300 0.010 0.000 0.858 71 R HN 0.640 nan 8.270 nan 0.000 0.439 72 D N -0.051 120.344 120.400 -0.007 0.000 2.324 72 D HA -0.046 4.603 4.640 0.015 0.000 0.235 72 D C 1.355 177.655 176.300 -0.001 0.000 1.095 72 D CA 0.453 54.451 54.000 -0.004 0.000 0.871 72 D CB -0.053 40.742 40.800 -0.009 0.000 0.906 72 D HN 0.249 nan 8.370 nan 0.000 0.522 73 L N -1.042 120.180 121.223 -0.001 0.000 2.993 73 L HA 0.287 4.636 4.340 0.015 0.000 0.264 73 L C 2.182 179.083 176.870 0.052 0.000 1.154 73 L CA -0.370 54.479 54.840 0.015 0.000 0.972 73 L CB 0.449 42.501 42.059 -0.013 0.000 1.373 73 L HN -0.131 nan 8.230 nan 0.000 0.564 74 R N 0.980 121.497 120.500 0.029 0.000 2.105 74 R HA -0.169 4.180 4.340 0.015 0.000 0.239 74 R C -0.572 175.769 176.300 0.067 0.000 1.135 74 R CA 1.581 57.705 56.100 0.041 0.000 0.967 74 R CB -1.194 29.115 30.300 0.015 0.000 0.861 74 R HN 0.291 nan 8.270 nan 0.000 0.442 75 P HA -0.089 nan 4.420 nan 0.000 0.217 75 P C 0.704 178.051 177.300 0.078 0.000 1.150 75 P CA 1.564 64.697 63.100 0.054 0.000 0.832 75 P CB 0.130 31.853 31.700 0.038 0.000 0.787 76 A N -2.025 120.859 122.820 0.106 0.000 2.044 76 A HA -0.097 4.232 4.320 0.015 0.000 0.213 76 A C 2.164 179.891 177.584 0.239 0.000 1.169 76 A CA 0.543 52.676 52.037 0.159 0.000 0.724 76 A CB -1.438 17.664 19.000 0.170 0.000 0.840 76 A HN 0.156 nan 8.150 nan 0.000 0.463 77 H N 0.976 120.105 119.070 0.098 0.000 2.289 77 H HA -0.108 4.456 4.556 0.014 0.000 0.296 77 H C -0.734 174.670 175.328 0.126 0.000 1.091 77 H CA 2.622 58.725 56.048 0.092 0.000 1.274 77 H CB -0.889 28.877 29.762 0.007 0.000 1.364 77 H HN 0.262 nan 8.280 nan 0.000 0.490 78 P HA -0.132 nan 4.420 nan 0.000 0.218 78 P C 1.377 178.691 177.300 0.023 0.000 1.146 78 P CA 1.488 64.636 63.100 0.080 0.000 0.813 78 P CB -0.041 31.703 31.700 0.073 0.000 0.778 79 E N -1.739 118.473 120.200 0.021 0.000 2.208 79 E HA -0.139 4.220 4.350 0.015 0.000 0.193 79 E C 1.503 178.010 176.600 -0.156 0.000 0.988 79 E CA 1.181 57.535 56.400 -0.076 0.000 0.828 79 E CB -0.773 28.848 29.700 -0.132 0.000 0.763 79 E HN 0.355 nan 8.360 nan 0.000 0.478 80 Y N -0.894 119.321 120.300 -0.142 0.000 2.365 80 Y HA 0.018 4.576 4.550 0.014 0.000 0.293 80 Y C 1.872 177.676 175.900 -0.160 0.000 1.119 80 Y CA 0.564 58.570 58.100 -0.157 0.000 1.203 80 Y CB 0.034 38.327 38.460 -0.279 0.000 1.026 80 Y HN 0.017 nan 8.280 nan 0.000 0.549 81 I N -0.463 120.056 120.570 -0.084 0.000 2.233 81 I HA -0.207 3.972 4.170 0.015 0.000 0.243 81 I C 2.531 178.643 176.117 -0.009 0.000 1.093 81 I CA 1.101 62.329 61.300 -0.119 0.000 1.380 81 I CB -0.544 37.387 38.000 -0.115 0.000 1.067 81 I HN -0.015 nan 8.210 nan 0.000 0.413 82 R N 0.076 120.582 120.500 0.010 0.000 2.115 82 R HA -0.292 4.057 4.340 0.015 0.000 0.239 82 R C 2.597 178.927 176.300 0.051 0.000 1.133 82 R CA 2.176 58.295 56.100 0.031 0.000 0.935 82 R CB -0.662 29.647 30.300 0.014 0.000 0.853 82 R HN 0.502 nan 8.270 nan 0.000 0.433 83 H N -0.189 118.838 119.070 -0.071 0.000 2.353 83 H HA -0.169 4.397 4.556 0.016 0.000 0.298 83 H C 1.981 177.300 175.328 -0.016 0.000 1.103 83 H CA 1.906 57.910 56.048 -0.074 0.000 1.293 83 H CB -0.102 29.564 29.762 -0.159 0.000 1.372 83 H HN 0.351 nan 8.280 nan 0.000 0.501 84 N N 0.844 119.519 118.700 -0.042 0.000 2.171 84 N HA -0.118 4.631 4.740 0.015 0.000 0.184 84 N C 2.053 177.595 175.510 0.054 0.000 1.021 84 N CA 0.712 53.746 53.050 -0.027 0.000 0.854 84 N CB -0.046 38.479 38.487 0.062 0.000 0.994 84 N HN 0.426 nan 8.380 nan 0.000 0.426 85 R N 0.719 121.289 120.500 0.116 0.000 2.096 85 R HA -0.041 4.308 4.340 0.015 0.000 0.235 85 R C 1.690 178.008 176.300 0.030 0.000 1.127 85 R CA 1.146 57.319 56.100 0.122 0.000 0.968 85 R CB -0.143 30.236 30.300 0.132 0.000 0.861 85 R HN 0.401 nan 8.270 nan 0.000 0.440 86 E N -0.323 119.872 120.200 -0.007 0.000 2.478 86 E HA -0.061 4.298 4.350 0.015 0.000 0.198 86 E C 1.644 178.202 176.600 -0.069 0.000 1.046 86 E CA 0.599 56.981 56.400 -0.030 0.000 0.870 86 E CB 0.158 29.844 29.700 -0.022 0.000 0.818 86 E HN 0.470 nan 8.360 nan 0.000 0.527 87 G N 0.210 108.948 108.800 -0.102 0.000 2.777 87 G HA2 0.031 4.000 3.960 0.015 0.000 0.211 87 G HA3 0.031 4.000 3.960 0.015 0.000 0.211 87 G C 1.300 176.170 174.900 -0.050 0.000 1.149 87 G CA 0.223 45.254 45.100 -0.115 0.000 0.785 87 G HN 0.359 nan 8.290 nan 0.000 0.536 88 G N 0.040 108.825 108.800 -0.024 0.000 2.249 88 G HA2 -0.365 3.604 3.960 0.015 0.000 0.273 88 G HA3 -0.365 3.604 3.960 0.015 0.000 0.273 88 G C 0.766 175.661 174.900 -0.009 0.000 0.995 88 G CA 0.912 46.003 45.100 -0.014 0.000 0.671 88 G HN 0.499 nan 8.290 nan 0.000 0.539 89 K N 0.891 121.287 120.400 -0.006 0.000 2.339 89 K HA 0.610 4.939 4.320 0.015 0.000 0.286 89 K C 1.517 178.127 176.600 0.018 0.000 1.050 89 K CA 0.228 56.517 56.287 0.005 0.000 0.956 89 K CB 0.793 33.296 32.500 0.005 0.000 0.990 89 K HN 0.293 nan 8.250 nan 0.000 0.475 90 A N 5.099 127.927 122.820 0.013 0.000 2.121 90 A HA -0.121 4.208 4.320 0.015 0.000 0.218 90 A C 0.783 178.388 177.584 0.035 0.000 1.154 90 A CA 0.776 52.822 52.037 0.015 0.000 0.679 90 A CB -0.219 18.785 19.000 0.007 0.000 0.795 90 A HN 0.726 nan 8.150 nan 0.000 0.458 91 R N -0.515 120.009 120.500 0.040 0.000 2.357 91 R HA 0.550 4.899 4.340 0.015 0.000 0.296 91 R C -1.582 174.763 176.300 0.077 0.000 1.052 91 R CA -0.349 55.783 56.100 0.053 0.000 0.988 91 R CB 1.005 31.331 30.300 0.043 0.000 1.025 91 R HN -0.072 nan 8.270 nan 0.000 0.469 92 V N 3.632 123.603 119.914 0.096 0.000 2.483 92 V HA 0.167 4.296 4.120 0.015 0.000 0.297 92 V C -0.016 176.138 176.094 0.100 0.000 1.027 92 V CA -0.548 61.824 62.300 0.121 0.000 0.855 92 V CB 1.590 33.522 31.823 0.182 0.000 0.995 92 V HN 1.001 nan 8.190 nan 0.000 0.424 93 E N 2.730 122.982 120.200 0.087 0.000 2.511 93 E HA 0.242 4.601 4.350 0.015 0.000 0.209 93 E C 1.223 177.867 176.600 0.073 0.000 0.986 93 E CA 0.059 56.505 56.400 0.076 0.000 0.974 93 E CB 0.969 30.708 29.700 0.066 0.000 1.030 93 E HN 0.801 nan 8.360 nan 0.000 0.490 94 G N 1.330 110.174 108.800 0.073 0.000 2.732 94 G HA2 0.007 3.976 3.960 0.015 0.000 0.244 94 G HA3 0.007 3.976 3.960 0.015 0.000 0.244 94 G C 0.588 175.514 174.900 0.044 0.000 1.226 94 G CA -0.236 44.893 45.100 0.048 0.000 0.860 94 G HN 0.222 nan 8.290 nan 0.000 0.583 95 M N 0.008 119.609 119.600 0.000 0.000 2.282 95 M HA -0.253 4.236 4.480 0.015 0.000 0.199 95 M C 1.629 177.975 176.300 0.078 0.000 0.349 95 M CA 0.822 56.119 55.300 -0.004 0.000 0.416 95 M CB -1.800 30.771 32.600 -0.048 0.000 1.366 95 M HN 0.673 nan 8.290 nan 0.000 0.907 96 S N -1.632 114.111 115.700 0.071 0.000 2.603 96 S HA 0.140 4.619 4.470 0.015 0.000 0.220 96 S C 0.948 175.602 174.600 0.090 0.000 0.967 96 S CA -0.146 58.108 58.200 0.089 0.000 0.920 96 S CB 0.573 63.815 63.200 0.070 0.000 0.773 96 S HN 0.583 nan 8.310 nan 0.000 0.529 97 R N 1.136 121.688 120.500 0.086 0.000 2.917 97 R HA 0.437 4.786 4.340 0.015 0.000 0.220 97 R C -0.566 175.820 176.300 0.144 0.000 1.485 97 R CA -0.619 55.537 56.100 0.093 0.000 1.037 97 R CB 0.371 30.713 30.300 0.069 0.000 1.929 97 R HN 0.343 nan 8.270 nan 0.000 0.526 98 E N 1.330 121.625 120.200 0.159 0.000 2.289 98 E HA 0.275 4.634 4.350 0.015 0.000 0.278 98 E C -0.622 176.193 176.600 0.359 0.000 1.032 98 E CA -0.082 56.478 56.400 0.267 0.000 0.854 98 E CB 1.012 30.841 29.700 0.215 0.000 1.046 98 E HN 0.230 nan 8.360 nan 0.000 0.409 99 L N 2.318 123.737 121.223 0.327 0.000 2.370 99 L HA 0.337 4.686 4.340 0.015 0.000 0.266 99 L C -0.234 176.561 176.870 -0.124 0.000 1.002 99 L CA -0.883 54.020 54.840 0.104 0.000 0.818 99 L CB 2.091 44.086 42.059 -0.108 0.000 1.325 99 L HN 0.421 nan 8.230 nan 0.000 0.418 100 Q N 2.436 121.912 119.800 -0.539 0.000 2.322 100 Q HA 0.434 4.784 4.340 0.015 0.000 0.256 100 Q C -1.160 174.578 176.000 -0.437 0.000 0.960 100 Q CA -0.361 54.907 55.803 -0.892 0.000 0.934 100 Q CB 1.452 29.487 28.738 -1.171 0.000 1.200 100 Q HN 0.515 nan 8.270 nan 0.000 0.435 101 L N 3.772 124.781 121.223 -0.357 0.000 2.275 101 L HA 0.429 4.778 4.340 0.015 0.000 0.288 101 L C -0.687 176.029 176.870 -0.257 0.000 1.046 101 L CA -0.306 54.369 54.840 -0.275 0.000 0.805 101 L CB 1.189 43.015 42.059 -0.387 0.000 1.193 101 L HN 0.676 nan 8.230 nan 0.000 0.426 102 E N 5.381 125.501 120.200 -0.134 0.000 2.146 102 E HA 0.254 4.613 4.350 0.015 0.000 0.282 102 E C -0.807 175.810 176.600 0.029 0.000 0.989 102 E CA -0.632 55.730 56.400 -0.063 0.000 0.799 102 E CB 0.967 30.660 29.700 -0.011 0.000 1.088 102 E HN 0.579 nan 8.360 nan 0.000 0.397 103 K N 2.873 123.258 120.400 -0.025 0.000 2.155 103 K HA 0.102 4.431 4.320 0.015 0.000 0.237 103 K C 1.066 177.644 176.600 -0.037 0.000 1.040 103 K CA -0.503 55.785 56.287 0.001 0.000 0.912 103 K CB 0.695 33.152 32.500 -0.072 0.000 1.137 103 K HN 0.362 nan 8.250 nan 0.000 0.498 104 K N 1.224 121.455 120.400 -0.281 0.000 2.057 104 K HA -0.187 4.142 4.320 0.015 0.000 0.207 104 K C 1.103 177.590 176.600 -0.188 0.000 1.049 104 K CA 2.251 58.240 56.287 -0.497 0.000 0.931 104 K CB -0.097 31.799 32.500 -1.007 0.000 0.714 104 K HN 0.655 nan 8.250 nan 0.000 0.440 105 D N -1.416 118.897 120.400 -0.144 0.000 2.349 105 D HA 0.020 4.669 4.640 0.015 0.000 0.224 105 D C 1.082 177.353 176.300 -0.048 0.000 1.029 105 D CA 0.883 54.835 54.000 -0.079 0.000 0.879 105 D CB 0.206 40.964 40.800 -0.069 0.000 0.906 105 D HN 0.463 nan 8.370 nan 0.000 0.528 106 G N 0.035 108.810 108.800 -0.042 0.000 2.217 106 G HA2 -0.307 3.662 3.960 0.015 0.000 0.246 106 G HA3 -0.307 3.662 3.960 0.015 0.000 0.246 106 G C 0.504 175.381 174.900 -0.038 0.000 0.990 106 G CA 0.443 45.528 45.100 -0.025 0.000 0.627 106 G HN 0.834 nan 8.290 nan 0.000 0.522 107 S N -0.196 115.475 115.700 -0.049 0.000 2.589 107 S HA 0.653 5.132 4.470 0.015 0.000 0.265 107 S C -0.012 174.537 174.600 -0.084 0.000 1.342 107 S CA 0.307 58.474 58.200 -0.056 0.000 1.005 107 S CB 1.691 64.862 63.200 -0.050 0.000 0.909 107 S HN 0.572 nan 8.310 nan 0.000 0.555 108 K N 0.619 120.957 120.400 -0.103 0.000 2.375 108 K HA 0.697 5.026 4.320 0.015 0.000 0.249 108 K C -0.694 175.792 176.600 -0.190 0.000 0.942 108 K CA -0.681 55.499 56.287 -0.177 0.000 0.806 108 K CB 1.794 34.160 32.500 -0.223 0.000 1.227 108 K HN 0.791 nan 8.250 nan 0.000 0.430 109 I N -2.616 117.798 120.570 -0.260 0.000 2.969 109 I HA 0.581 4.761 4.170 0.015 0.000 0.307 109 I C -1.324 174.603 176.117 -0.317 0.000 1.149 109 I CA -1.153 60.034 61.300 -0.189 0.000 1.008 109 I CB 1.451 39.381 38.000 -0.117 0.000 1.232 109 I HN 0.509 nan 8.210 nan 0.000 0.435 110 W N 2.480 123.754 121.300 -0.043 0.000 2.376 110 W HA 0.676 5.344 4.660 0.013 0.000 0.322 110 W C 0.228 176.731 176.519 -0.028 0.000 1.160 110 W CA 0.172 57.503 57.345 -0.024 0.000 1.218 110 W CB 1.891 31.342 29.460 -0.016 0.000 1.205 110 W HN 0.731 nan 8.180 nan 0.000 0.559 111 T N -0.126 114.557 114.554 0.215 0.000 2.812 111 T HA 0.664 5.024 4.350 0.015 0.000 0.294 111 T C -0.812 174.014 174.700 0.211 0.000 1.159 111 T CA -1.369 60.805 62.100 0.124 0.000 1.008 111 T CB 1.898 70.764 68.868 -0.002 0.000 1.289 111 T HN 0.247 nan 8.240 nan 0.000 0.514 112 R N 0.390 120.953 120.500 0.105 0.000 2.480 112 R HA 0.610 4.959 4.340 0.015 0.000 0.306 112 R C -1.682 174.673 176.300 0.092 0.000 0.958 112 R CA -0.573 55.616 56.100 0.148 0.000 0.861 112 R CB 1.241 31.583 30.300 0.069 0.000 1.171 112 R HN 0.610 nan 8.270 nan 0.000 0.445 113 F N 0.543 120.519 119.950 0.044 0.000 2.492 113 F HA 0.629 5.164 4.527 0.012 0.000 0.327 113 F C 0.213 176.052 175.800 0.066 0.000 1.079 113 F CA -0.855 57.180 58.000 0.059 0.000 0.967 113 F CB 2.148 41.191 39.000 0.073 0.000 1.169 113 F HN 0.528 nan 8.300 nan 0.000 0.472 114 A N 3.923 126.875 122.820 0.219 0.000 2.363 114 A HA 0.671 5.000 4.320 0.015 0.000 0.296 114 A C -1.773 175.935 177.584 0.206 0.000 1.237 114 A CA -0.540 51.598 52.037 0.168 0.000 0.773 114 A CB 0.699 19.760 19.000 0.102 0.000 1.153 114 A HN 0.648 nan 8.150 nan 0.000 0.473 115 L N 2.283 123.635 121.223 0.215 0.000 2.309 115 L HA 0.789 5.138 4.340 0.015 0.000 0.282 115 L C -0.223 176.770 176.870 0.205 0.000 1.036 115 L CA 0.403 55.381 54.840 0.230 0.000 0.806 115 L CB 1.823 44.010 42.059 0.212 0.000 1.220 115 L HN 0.506 nan 8.230 nan 0.000 0.429 116 S N 3.854 119.693 115.700 0.232 0.000 2.557 116 S HA 0.463 4.942 4.470 0.015 0.000 0.291 116 S C -1.018 173.721 174.600 0.230 0.000 1.116 116 S CA -0.800 57.515 58.200 0.192 0.000 0.992 116 S CB 1.580 64.861 63.200 0.134 0.000 1.028 116 S HN 0.584 nan 8.310 nan 0.000 0.484 117 K N 2.399 122.898 120.400 0.165 0.000 2.234 117 K HA 0.553 4.882 4.320 0.015 0.000 0.282 117 K C -1.284 175.283 176.600 -0.056 0.000 1.039 117 K CA -0.357 55.923 56.287 -0.012 0.000 0.928 117 K CB 0.549 33.037 32.500 -0.019 0.000 1.039 117 K HN 0.406 nan 8.250 nan 0.000 0.470 118 V N 3.294 123.141 119.914 -0.112 0.000 2.483 118 V HA 0.194 4.323 4.120 0.015 0.000 0.297 118 V C -0.722 175.339 176.094 -0.054 0.000 1.027 118 V CA -0.861 61.410 62.300 -0.049 0.000 0.855 118 V CB 1.724 33.549 31.823 0.004 0.000 0.995 118 V HN 0.791 nan 8.190 nan 0.000 0.424 119 S N 4.246 119.905 115.700 -0.069 0.000 2.415 119 S HA 0.768 5.247 4.470 0.015 0.000 0.313 119 S C 0.158 174.697 174.600 -0.102 0.000 1.067 119 S CA -0.290 57.875 58.200 -0.058 0.000 1.099 119 S CB 0.929 64.099 63.200 -0.051 0.000 0.991 119 S HN 1.024 nan 8.310 nan 0.000 0.491 120 A N 2.489 125.219 122.820 -0.150 0.000 2.435 120 A HA 0.747 5.077 4.320 0.015 0.000 0.304 120 A C 0.245 177.709 177.584 -0.200 0.000 1.064 120 A CA -0.823 51.064 52.037 -0.250 0.000 0.727 120 A CB 0.562 19.288 19.000 -0.455 0.000 1.284 120 A HN 0.736 nan 8.150 nan 0.000 0.415 121 E N 0.166 120.273 120.200 -0.155 0.000 2.805 121 E HA -0.267 4.092 4.350 0.015 0.000 0.266 121 E C 0.873 177.456 176.600 -0.028 0.000 1.092 121 E CA 1.209 57.557 56.400 -0.087 0.000 0.781 121 E CB -1.721 27.925 29.700 -0.090 0.000 1.379 121 E HN 2.359 nan 8.360 nan 0.000 0.433 122 G N 0.205 108.987 108.800 -0.031 0.000 2.225 122 G HA2 -0.339 3.630 3.960 0.015 0.000 0.264 122 G HA3 -0.339 3.630 3.960 0.015 0.000 0.264 122 G C -0.064 174.854 174.900 0.031 0.000 1.060 122 G CA 1.078 46.175 45.100 -0.005 0.000 0.833 122 G HN 0.268 nan 8.290 nan 0.000 0.498 123 K N -1.640 118.801 120.400 0.069 0.000 2.495 123 K HA 0.625 4.954 4.320 0.015 0.000 0.268 123 K C -0.599 176.091 176.600 0.150 0.000 1.008 123 K CA -1.053 55.311 56.287 0.129 0.000 0.882 123 K CB 2.367 35.012 32.500 0.242 0.000 1.443 123 K HN 0.041 nan 8.250 nan 0.000 0.447 124 V N 2.683 122.642 119.914 0.075 0.000 2.334 124 V HA 0.262 4.391 4.120 0.015 0.000 0.267 124 V C -1.103 174.936 176.094 -0.092 0.000 1.040 124 V CA -0.451 61.826 62.300 -0.039 0.000 0.866 124 V CB -0.377 31.375 31.823 -0.119 0.000 1.019 124 V HN 0.501 nan 8.190 nan 0.000 0.468 125 Y N 3.875 124.022 120.300 -0.254 0.000 2.496 125 Y HA 0.658 5.217 4.550 0.016 0.000 0.331 125 Y C -0.322 175.386 175.900 -0.320 0.000 1.140 125 Y CA -1.195 56.804 58.100 -0.168 0.000 1.166 125 Y CB 1.670 40.094 38.460 -0.061 0.000 1.249 125 Y HN 0.504 nan 8.280 nan 0.000 0.479 126 Y N 1.907 122.320 120.300 0.187 0.000 2.406 126 Y HA 0.525 5.084 4.550 0.015 0.000 0.340 126 Y C -1.128 174.884 175.900 0.187 0.000 0.975 126 Y CA -1.024 57.173 58.100 0.161 0.000 1.056 126 Y CB 1.948 40.484 38.460 0.127 0.000 1.210 126 Y HN 0.397 nan 8.280 nan 0.000 0.448 127 L N 3.289 124.712 121.223 0.333 0.000 2.333 127 L HA 0.920 5.269 4.340 0.015 0.000 0.280 127 L C -0.926 176.106 176.870 0.270 0.000 1.004 127 L CA -0.560 54.445 54.840 0.274 0.000 0.820 127 L CB 1.412 43.595 42.059 0.207 0.000 1.247 127 L HN 0.668 nan 8.230 nan 0.000 0.416 128 A N 6.478 129.461 122.820 0.270 0.000 2.291 128 A HA 0.691 5.020 4.320 0.015 0.000 0.311 128 A C -1.125 176.564 177.584 0.174 0.000 1.224 128 A CA -0.473 51.736 52.037 0.288 0.000 0.821 128 A CB 0.335 19.593 19.000 0.430 0.000 1.172 128 A HN 0.704 nan 8.150 nan 0.000 0.494 129 L N 3.496 124.782 121.223 0.106 0.000 2.264 129 L HA 0.572 4.921 4.340 0.015 0.000 0.289 129 L C -0.571 176.213 176.870 -0.144 0.000 1.044 129 L CA -0.655 54.191 54.840 0.010 0.000 0.807 129 L CB 1.440 43.520 42.059 0.036 0.000 1.192 129 L HN 0.434 nan 8.230 nan 0.000 0.425 130 V N 3.470 123.230 119.914 -0.255 0.000 2.864 130 V HA 0.722 4.851 4.120 0.015 0.000 0.314 130 V C -0.241 175.675 176.094 -0.297 0.000 1.073 130 V CA -0.753 61.248 62.300 -0.498 0.000 0.956 130 V CB 2.135 33.465 31.823 -0.821 0.000 1.023 130 V HN 0.931 nan 8.190 nan 0.000 0.435 131 R N 0.972 121.309 120.500 -0.272 0.000 2.766 131 R HA 0.826 5.175 4.340 0.015 0.000 0.270 131 R C -1.476 174.752 176.300 -0.120 0.000 1.035 131 R CA -0.708 55.298 56.100 -0.156 0.000 0.911 131 R CB 1.798 32.045 30.300 -0.090 0.000 1.243 131 R HN 0.595 nan 8.270 nan 0.000 0.460 132 D N 0.000 120.356 120.400 -0.074 0.000 6.856 132 D HA 0.000 4.649 4.640 0.015 0.000 0.175 132 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 132 D CB 0.000 40.807 40.800 0.011 0.000 0.688 132 D HN 0.000 nan 8.370 nan 0.000 0.683