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 2o0p_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLIYKILSRA EWDAAKAQGR FEGSAXDLAD GFIHLSAGEQ AQETAAKWFR DATA SEQUENCE GQANLVLLAV EAEPXGEDLK WEASRGGARF PHLYRPLLVS EVTREADLDL DATA SEQUENCE DADGVPQLGD HLAL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.736 174.700 0.059 0.000 1.109 2 T CA 0.000 62.134 62.100 0.056 0.000 1.349 2 T CB 0.000 68.912 68.868 0.073 0.000 0.612 3 L N 4.614 125.850 121.223 0.020 0.000 2.326 3 L HA 0.686 5.026 4.340 0.001 0.000 0.278 3 L C 0.384 177.156 176.870 -0.164 0.000 1.092 3 L CA -0.845 53.917 54.840 -0.130 0.000 0.810 3 L CB 0.757 42.682 42.059 -0.224 0.000 1.153 3 L HN 0.615 nan 8.230 nan 0.000 0.439 4 I N -0.656 119.746 120.570 -0.281 0.000 2.797 4 I HA 0.575 4.745 4.170 0.001 0.000 0.307 4 I C -1.379 174.485 176.117 -0.421 0.000 1.033 4 I CA -0.897 60.309 61.300 -0.156 0.000 1.071 4 I CB 2.006 39.971 38.000 -0.059 0.000 1.255 4 I HN 0.300 nan 8.210 nan 0.000 0.445 5 Y N 1.577 121.883 120.300 0.010 0.000 2.536 5 Y HA 0.710 5.261 4.550 0.001 0.000 0.347 5 Y C -0.421 175.470 175.900 -0.015 0.000 1.000 5 Y CA -0.946 57.142 58.100 -0.021 0.000 1.051 5 Y CB 1.868 40.315 38.460 -0.020 0.000 1.259 5 Y HN 0.478 nan 8.280 nan 0.000 0.468 6 K N 2.152 122.590 120.400 0.064 0.000 2.471 6 K HA 0.624 4.944 4.320 0.001 0.000 0.252 6 K C -1.817 174.694 176.600 -0.148 0.000 0.938 6 K CA -0.281 56.002 56.287 -0.007 0.000 0.796 6 K CB 0.944 33.416 32.500 -0.047 0.000 1.161 6 K HN 0.694 nan 8.250 nan 0.000 0.425 7 I N 6.525 126.982 120.570 -0.189 0.000 2.377 7 I HA 0.508 4.678 4.170 0.001 0.000 0.293 7 I C -0.455 175.372 176.117 -0.483 0.000 0.987 7 I CA -0.986 60.032 61.300 -0.469 0.000 1.185 7 I CB 0.976 38.478 38.000 -0.830 0.000 1.341 7 I HN 0.618 nan 8.210 nan 0.000 0.455 8 L N 2.948 123.902 121.223 -0.448 0.000 2.568 8 L HA 0.644 4.985 4.340 0.001 0.000 0.257 8 L C -0.303 176.463 176.870 -0.173 0.000 1.024 8 L CA -0.829 53.859 54.840 -0.252 0.000 0.854 8 L CB 1.977 43.822 42.059 -0.357 0.000 1.460 8 L HN 0.574 nan 8.230 nan 0.000 0.409 9 S N 0.404 116.093 115.700 -0.019 0.000 2.585 9 S HA 0.221 4.692 4.470 0.001 0.000 0.273 9 S C 0.907 175.525 174.600 0.031 0.000 1.339 9 S CA 0.089 58.301 58.200 0.020 0.000 1.028 9 S CB 1.494 64.740 63.200 0.077 0.000 0.906 9 S HN 0.944 nan 8.310 nan 0.000 0.528 10 R N 2.236 122.761 120.500 0.042 0.000 2.105 10 R HA -0.058 4.282 4.340 0.001 0.000 0.239 10 R C 2.205 178.567 176.300 0.104 0.000 1.135 10 R CA 2.145 58.299 56.100 0.090 0.000 0.967 10 R CB -1.521 28.817 30.300 0.062 0.000 0.861 10 R HN 0.847 nan 8.270 nan 0.000 0.442 11 A N 0.646 123.510 122.820 0.073 0.000 1.902 11 A HA -0.170 4.150 4.320 0.001 0.000 0.217 11 A C 2.039 179.673 177.584 0.082 0.000 1.181 11 A CA 1.782 53.857 52.037 0.063 0.000 0.623 11 A CB -0.527 18.506 19.000 0.055 0.000 0.818 11 A HN 0.582 nan 8.150 nan 0.000 0.443 12 E N -1.485 118.782 120.200 0.111 0.000 2.106 12 E HA -0.176 4.174 4.350 0.001 0.000 0.192 12 E C 1.866 178.573 176.600 0.178 0.000 0.984 12 E CA 0.862 57.358 56.400 0.160 0.000 0.806 12 E CB -0.250 29.570 29.700 0.200 0.000 0.750 12 E HN 0.881 nan 8.360 nan 0.000 0.458 13 W N 1.915 123.148 121.300 -0.112 0.000 2.388 13 W HA -0.174 4.486 4.660 0.000 0.000 0.294 13 W C 0.915 177.398 176.519 -0.060 0.000 1.212 13 W CA 0.795 58.051 57.345 -0.147 0.000 1.271 13 W CB 0.183 29.541 29.460 -0.171 0.000 1.126 13 W HN 0.036 nan 8.180 nan 0.000 0.535 14 D N 0.594 120.934 120.400 -0.099 0.000 2.117 14 D HA -0.116 4.524 4.640 0.001 0.000 0.198 14 D C 2.350 178.546 176.300 -0.173 0.000 0.982 14 D CA 1.767 55.634 54.000 -0.221 0.000 0.828 14 D CB -0.736 40.010 40.800 -0.091 0.000 0.967 14 D HN 0.156 nan 8.370 nan 0.000 0.464 15 A N 0.992 123.777 122.820 -0.057 0.000 1.933 15 A HA -0.043 4.277 4.320 0.001 0.000 0.218 15 A C 2.288 179.857 177.584 -0.026 0.000 1.175 15 A CA 2.078 54.104 52.037 -0.019 0.000 0.628 15 A CB -0.608 18.419 19.000 0.044 0.000 0.814 15 A HN 0.230 nan 8.150 nan 0.000 0.444 16 A N -0.044 122.772 122.820 -0.006 0.000 1.898 16 A HA -0.139 4.181 4.320 0.001 0.000 0.216 16 A C 2.084 179.565 177.584 -0.171 0.000 1.181 16 A CA 1.667 53.719 52.037 0.025 0.000 0.620 16 A CB -0.410 18.720 19.000 0.217 0.000 0.819 16 A HN 0.518 nan 8.150 nan 0.000 0.442 17 K N -0.256 119.889 120.400 -0.424 0.000 2.209 17 K HA -0.014 4.306 4.320 0.001 0.000 0.204 17 K C 1.981 178.447 176.600 -0.224 0.000 1.048 17 K CA 0.933 56.959 56.287 -0.434 0.000 0.940 17 K CB -0.241 31.883 32.500 -0.626 0.000 0.729 17 K HN 0.447 nan 8.250 nan 0.000 0.451 18 A N 0.820 123.540 122.820 -0.167 0.000 2.167 18 A HA -0.079 4.242 4.320 0.001 0.000 0.214 18 A C 1.725 179.268 177.584 -0.067 0.000 1.151 18 A CA 0.901 52.877 52.037 -0.101 0.000 0.735 18 A CB 0.099 19.053 19.000 -0.077 0.000 0.802 18 A HN 0.157 nan 8.150 nan 0.000 0.467 19 Q N -2.260 117.504 119.800 -0.060 0.000 2.350 19 Q HA 0.205 4.545 4.340 0.001 0.000 0.225 19 Q C 1.280 177.265 176.000 -0.025 0.000 0.878 19 Q CA 0.862 56.647 55.803 -0.030 0.000 0.935 19 Q CB 0.747 29.480 28.738 -0.007 0.000 1.099 19 Q HN 0.903 nan 8.270 nan 0.000 0.527 20 G N 2.476 111.250 108.800 -0.043 0.000 2.195 20 G HA2 -0.229 3.731 3.960 0.001 0.000 0.246 20 G HA3 -0.229 3.731 3.960 0.001 0.000 0.246 20 G C 0.217 175.126 174.900 0.016 0.000 0.984 20 G CA 0.453 45.538 45.100 -0.026 0.000 0.633 20 G HN 0.302 nan 8.290 nan 0.000 0.525 21 R N -1.132 119.393 120.500 0.043 0.000 2.690 21 R HA 0.625 4.966 4.340 0.001 0.000 0.269 21 R C -1.995 174.423 176.300 0.197 0.000 1.037 21 R CA -1.380 54.790 56.100 0.117 0.000 0.877 21 R CB 0.181 30.529 30.300 0.080 0.000 1.255 21 R HN 0.613 nan 8.270 nan 0.000 0.467 22 F N 2.064 122.071 119.950 0.096 0.000 2.385 22 F HA 0.444 4.971 4.527 0.000 0.000 0.360 22 F C 0.577 176.411 175.800 0.057 0.000 1.122 22 F CA -0.890 57.174 58.000 0.107 0.000 1.090 22 F CB 1.515 40.632 39.000 0.195 0.000 1.150 22 F HN 0.739 nan 8.300 nan 0.000 0.472 23 E N 3.752 123.707 120.200 -0.408 0.000 2.478 23 E HA 0.333 4.683 4.350 0.001 0.000 0.194 23 E C 0.606 176.791 176.600 -0.692 0.000 1.045 23 E CA 0.357 56.504 56.400 -0.423 0.000 0.868 23 E CB 0.144 29.712 29.700 -0.220 0.000 0.885 23 E HN 0.892 nan 8.360 nan 0.000 0.505 24 G N 1.310 109.234 108.800 -1.460 0.000 2.428 24 G HA2 -0.117 3.844 3.960 0.001 0.000 0.681 24 G HA3 -0.117 3.844 3.960 0.001 0.000 0.681 24 G C -0.158 174.433 174.900 -0.516 0.000 1.340 24 G CA -0.457 43.994 45.100 -1.083 0.000 0.915 24 G HN 0.140 nan 8.290 nan 0.000 0.645 25 S N 0.492 116.132 115.700 -0.100 0.000 2.641 25 S HA 0.837 5.307 4.470 0.001 0.000 0.261 25 S C 1.379 175.934 174.600 -0.075 0.000 1.257 25 S CA 0.686 58.926 58.200 0.066 0.000 0.983 25 S CB 1.094 64.365 63.200 0.118 0.000 0.990 25 S HN 2.451 nan 8.310 nan 0.000 0.572 29 L N 1.741 122.805 121.223 -0.265 0.000 2.042 29 L HA -0.088 4.252 4.340 0.001 0.000 0.210 29 L C 2.623 179.374 176.870 -0.198 0.000 1.076 29 L CA 1.876 56.586 54.840 -0.217 0.000 0.749 29 L CB -0.408 41.552 42.059 -0.165 0.000 0.893 29 L HN 0.086 nan 8.230 nan 0.000 0.432 30 A N -0.142 122.561 122.820 -0.196 0.000 1.902 30 A HA -0.219 4.102 4.320 0.001 0.000 0.217 30 A C 1.874 179.344 177.584 -0.191 0.000 1.181 30 A CA 2.002 53.942 52.037 -0.163 0.000 0.623 30 A CB -0.469 18.442 19.000 -0.149 0.000 0.818 30 A HN 0.361 nan 8.150 nan 0.000 0.443 31 D N -1.530 118.683 120.400 -0.312 0.000 2.277 31 D HA 0.198 4.838 4.640 0.001 0.000 0.208 31 D C 1.455 177.524 176.300 -0.385 0.000 0.962 31 D CA 1.349 55.103 54.000 -0.410 0.000 0.865 31 D CB -0.089 40.263 40.800 -0.747 0.000 0.939 31 D HN 0.668 nan 8.370 nan 0.000 0.510 32 G N 0.057 108.639 108.800 -0.362 0.000 2.159 32 G HA2 -0.190 3.770 3.960 0.001 0.000 0.227 32 G HA3 -0.190 3.770 3.960 0.001 0.000 0.227 32 G C 0.145 174.923 174.900 -0.203 0.000 0.986 32 G CA 0.175 45.180 45.100 -0.159 0.000 0.651 32 G HN 0.407 nan 8.290 nan 0.000 0.523 33 F N -2.044 117.631 119.950 -0.459 0.000 2.741 33 F HA 0.737 5.264 4.527 0.000 0.000 0.311 33 F C -0.657 174.845 175.800 -0.497 0.000 1.149 33 F CA -2.181 55.416 58.000 -0.672 0.000 0.930 33 F CB 0.749 38.936 39.000 -1.355 0.000 1.312 33 F HN 0.008 nan 8.300 nan 0.000 0.450 34 I N 2.502 122.963 120.570 -0.182 0.000 2.325 34 I HA 0.220 4.390 4.170 0.001 0.000 0.291 34 I C -0.533 175.598 176.117 0.023 0.000 1.019 34 I CA -0.481 60.760 61.300 -0.100 0.000 1.302 34 I CB 0.563 38.550 38.000 -0.022 0.000 1.401 34 I HN 0.565 nan 8.210 nan 0.000 0.485 35 H N 6.525 125.575 119.070 -0.034 0.000 2.819 35 H HA 0.445 5.002 4.556 0.000 0.000 0.303 35 H C -0.478 174.946 175.328 0.160 0.000 1.058 35 H CA 0.235 56.333 56.048 0.084 0.000 1.471 35 H CB 0.550 30.263 29.762 -0.082 0.000 1.480 35 H HN 0.394 nan 8.280 nan 0.000 0.517 36 L N 1.611 123.025 121.223 0.318 0.000 2.279 36 L HA 0.593 4.933 4.340 0.001 0.000 0.262 36 L C -0.192 176.864 176.870 0.310 0.000 1.019 36 L CA -0.634 54.346 54.840 0.233 0.000 0.823 36 L CB 2.097 44.209 42.059 0.088 0.000 1.358 36 L HN 0.492 nan 8.230 nan 0.000 0.432 37 S N -0.163 115.691 115.700 0.257 0.000 2.536 37 S HA 0.779 5.249 4.470 0.001 0.000 0.287 37 S C -0.557 174.159 174.600 0.193 0.000 1.101 37 S CA -0.676 57.667 58.200 0.237 0.000 0.950 37 S CB 1.918 65.302 63.200 0.307 0.000 1.056 37 S HN 0.698 nan 8.310 nan 0.000 0.481 38 A N 1.540 124.412 122.820 0.087 0.000 2.313 38 A HA 0.640 4.960 4.320 0.001 0.000 0.261 38 A C 1.549 179.261 177.584 0.213 0.000 1.090 38 A CA 0.057 52.223 52.037 0.215 0.000 0.807 38 A CB -0.575 18.550 19.000 0.210 0.000 1.055 38 A HN 1.020 nan 8.150 nan 0.000 0.492 39 G N -0.528 108.445 108.800 0.288 0.000 2.505 39 G HA2 -0.248 3.712 3.960 0.001 0.000 0.220 39 G HA3 -0.248 3.712 3.960 0.001 0.000 0.220 39 G C 1.103 176.004 174.900 0.003 0.000 1.145 39 G CA 1.505 46.678 45.100 0.121 0.000 0.761 39 G HN 0.755 nan 8.290 nan 0.000 0.571 40 E N 0.184 120.399 120.200 0.024 0.000 2.478 40 E HA 0.045 4.395 4.350 0.001 0.000 0.198 40 E C 2.507 179.107 176.600 -0.000 0.000 1.046 40 E CA 0.544 56.945 56.400 0.001 0.000 0.870 40 E CB 0.064 29.766 29.700 0.002 0.000 0.818 40 E HN 0.681 nan 8.360 nan 0.000 0.527 41 Q N -1.772 118.023 119.800 -0.009 0.000 2.350 41 Q HA 0.312 4.653 4.340 0.001 0.000 0.225 41 Q C 1.961 178.035 176.000 0.123 0.000 0.878 41 Q CA 0.436 56.255 55.803 0.026 0.000 0.935 41 Q CB 0.410 29.021 28.738 -0.213 0.000 1.099 41 Q HN 0.207 nan 8.270 nan 0.000 0.527 42 A N 1.526 124.385 122.820 0.066 0.000 1.892 42 A HA -0.314 4.006 4.320 0.001 0.000 0.218 42 A C 2.147 179.771 177.584 0.066 0.000 1.188 42 A CA 2.023 54.096 52.037 0.059 0.000 0.631 42 A CB -0.506 18.414 19.000 -0.135 0.000 0.822 42 A HN 0.252 nan 8.150 nan 0.000 0.447 43 Q N -0.087 119.726 119.800 0.021 0.000 2.084 43 Q HA -0.197 4.143 4.340 0.001 0.000 0.202 43 Q C 1.924 177.972 176.000 0.080 0.000 0.978 43 Q CA 2.329 58.152 55.803 0.033 0.000 0.844 43 Q CB -0.374 28.368 28.738 0.007 0.000 0.898 43 Q HN 0.786 nan 8.270 nan 0.000 0.426 44 E N -1.503 118.756 120.200 0.098 0.000 2.150 44 E HA -0.142 4.209 4.350 0.001 0.000 0.193 44 E C 1.466 178.152 176.600 0.144 0.000 0.985 44 E CA 1.496 57.956 56.400 0.101 0.000 0.814 44 E CB 0.001 29.768 29.700 0.111 0.000 0.752 44 E HN 0.408 nan 8.360 nan 0.000 0.466 45 T N 0.397 115.105 114.554 0.256 0.000 2.746 45 T HA -0.109 4.242 4.350 0.001 0.000 0.267 45 T C 1.812 176.773 174.700 0.434 0.000 1.039 45 T CA 1.199 63.547 62.100 0.413 0.000 1.142 45 T CB -0.241 68.936 68.868 0.516 0.000 0.866 45 T HN 0.335 nan 8.240 nan 0.000 0.444 46 A N 1.423 124.439 122.820 0.328 0.000 1.898 46 A HA 0.189 4.509 4.320 0.001 0.000 0.216 46 A C 2.631 180.374 177.584 0.265 0.000 1.181 46 A CA 1.754 54.000 52.037 0.350 0.000 0.620 46 A CB -1.067 18.027 19.000 0.157 0.000 0.819 46 A HN 0.496 nan 8.150 nan 0.000 0.442 47 A N -0.378 122.525 122.820 0.139 0.000 1.972 47 A HA -0.140 4.181 4.320 0.001 0.000 0.219 47 A C 2.122 179.705 177.584 -0.002 0.000 1.169 47 A CA 1.975 54.049 52.037 0.062 0.000 0.635 47 A CB -0.368 18.648 19.000 0.026 0.000 0.810 47 A HN 0.577 nan 8.150 nan 0.000 0.446 48 K N -1.833 118.532 120.400 -0.059 0.000 2.021 48 K HA -0.101 4.220 4.320 0.001 0.000 0.205 48 K C 1.506 177.896 176.600 -0.351 0.000 1.047 48 K CA 1.224 57.328 56.287 -0.304 0.000 0.943 48 K CB -0.162 31.978 32.500 -0.600 0.000 0.725 48 K HN 0.639 nan 8.250 nan 0.000 0.439 49 W N -0.590 120.630 121.300 -0.133 0.000 3.107 49 W HA 0.180 4.840 4.660 0.001 0.000 0.293 49 W C 0.206 176.329 176.519 -0.660 0.000 1.239 49 W CA -0.095 56.992 57.345 -0.429 0.000 1.653 49 W CB 0.328 29.398 29.460 -0.650 0.000 1.068 49 W HN -0.011 nan 8.180 nan 0.000 0.615 50 F N 0.348 120.406 119.950 0.181 0.000 2.735 50 F HA 0.311 4.838 4.527 0.001 0.000 0.308 50 F C 1.016 176.853 175.800 0.061 0.000 1.112 50 F CA -0.623 57.443 58.000 0.109 0.000 1.235 50 F CB -0.268 38.788 39.000 0.093 0.000 1.027 50 F HN -0.505 nan 8.300 nan 0.000 0.528 51 R N 0.455 121.042 120.500 0.145 0.000 2.538 51 R HA 0.250 4.591 4.340 0.001 0.000 0.282 51 R C 1.428 177.777 176.300 0.082 0.000 1.009 51 R CA 1.039 57.195 56.100 0.093 0.000 1.063 51 R CB -0.118 30.205 30.300 0.039 0.000 0.945 51 R HN 0.517 nan 8.270 nan 0.000 0.414 52 G N 2.049 110.893 108.800 0.072 0.000 2.212 52 G HA2 -0.351 3.610 3.960 0.001 0.000 0.266 52 G HA3 -0.351 3.610 3.960 0.001 0.000 0.266 52 G C 0.097 175.038 174.900 0.068 0.000 0.978 52 G CA 0.114 45.248 45.100 0.057 0.000 0.632 52 G HN 0.623 nan 8.290 nan 0.000 0.537 53 Q N 0.904 120.765 119.800 0.101 0.000 2.307 53 Q HA 0.594 4.935 4.340 0.001 0.000 0.259 53 Q C 0.584 176.630 176.000 0.076 0.000 0.998 53 Q CA 0.219 56.086 55.803 0.106 0.000 0.923 53 Q CB 1.199 30.047 28.738 0.183 0.000 1.196 53 Q HN 0.648 nan 8.270 nan 0.000 0.416 54 A N 3.454 126.307 122.820 0.054 0.000 2.286 54 A HA 0.327 4.648 4.320 0.001 0.000 0.286 54 A C 0.305 177.906 177.584 0.028 0.000 1.097 54 A CA -0.474 51.584 52.037 0.036 0.000 0.821 54 A CB 0.451 19.469 19.000 0.030 0.000 1.076 54 A HN 0.975 nan 8.150 nan 0.000 0.490 55 N N -1.291 117.418 118.700 0.014 0.000 2.776 55 N HA -0.132 4.608 4.740 0.001 0.000 0.250 55 N C -0.475 175.026 175.510 -0.014 0.000 1.112 55 N CA 0.878 53.932 53.050 0.007 0.000 0.733 55 N CB -1.708 36.790 38.487 0.020 0.000 1.097 55 N HN 0.618 nan 8.380 nan 0.000 0.558 56 L N 0.299 121.498 121.223 -0.040 0.000 2.453 56 L HA 0.450 4.791 4.340 0.001 0.000 0.261 56 L C 0.929 177.709 176.870 -0.149 0.000 1.179 56 L CA -0.294 54.482 54.840 -0.107 0.000 0.813 56 L CB 1.089 43.053 42.059 -0.158 0.000 1.110 56 L HN 0.001 nan 8.230 nan 0.000 0.466 57 V N 4.144 123.922 119.914 -0.226 0.000 2.656 57 V HA 0.465 4.586 4.120 0.001 0.000 0.307 57 V C -1.062 174.803 176.094 -0.382 0.000 1.051 57 V CA -0.735 61.391 62.300 -0.290 0.000 0.893 57 V CB 2.050 33.684 31.823 -0.314 0.000 0.999 57 V HN 0.497 nan 8.190 nan 0.000 0.426 58 L N 7.482 128.484 121.223 -0.369 0.000 2.296 58 L HA 0.621 4.961 4.340 0.001 0.000 0.286 58 L C -1.132 175.533 176.870 -0.341 0.000 1.023 58 L CA -0.334 54.316 54.840 -0.318 0.000 0.812 58 L CB 1.308 43.206 42.059 -0.268 0.000 1.223 58 L HN 0.716 nan 8.230 nan 0.000 0.421 59 L N 5.038 126.066 121.223 -0.326 0.000 2.313 59 L HA 0.643 4.983 4.340 0.001 0.000 0.283 59 L C 0.129 176.880 176.870 -0.199 0.000 1.013 59 L CA -0.566 54.055 54.840 -0.366 0.000 0.816 59 L CB 1.701 43.441 42.059 -0.530 0.000 1.236 59 L HN 0.724 nan 8.230 nan 0.000 0.419 60 A N 3.888 126.584 122.820 -0.207 0.000 2.288 60 A HA 0.795 5.116 4.320 0.001 0.000 0.320 60 A C -0.619 176.795 177.584 -0.284 0.000 1.217 60 A CA -0.462 51.367 52.037 -0.346 0.000 0.840 60 A CB 1.228 20.100 19.000 -0.213 0.000 1.179 60 A HN 0.431 nan 8.150 nan 0.000 0.504 61 V N 2.093 121.808 119.914 -0.332 0.000 2.638 61 V HA 0.350 4.470 4.120 0.001 0.000 0.306 61 V C -0.296 175.712 176.094 -0.143 0.000 1.052 61 V CA -0.706 61.489 62.300 -0.176 0.000 0.885 61 V CB 1.825 33.578 31.823 -0.117 0.000 0.999 61 V HN 0.996 nan 8.190 nan 0.000 0.424 62 E N 2.840 122.997 120.200 -0.072 0.000 2.217 62 E HA 0.481 4.832 4.350 0.001 0.000 0.279 62 E C 0.833 177.439 176.600 0.011 0.000 1.068 62 E CA 0.508 56.891 56.400 -0.029 0.000 0.882 62 E CB 1.544 31.238 29.700 -0.010 0.000 1.039 62 E HN 0.760 nan 8.360 nan 0.000 0.418 63 A N 4.970 127.822 122.820 0.053 0.000 1.929 63 A HA -0.129 4.192 4.320 0.001 0.000 0.216 63 A C 1.626 179.285 177.584 0.126 0.000 1.176 63 A CA 1.272 53.381 52.037 0.120 0.000 0.628 63 A CB -0.414 18.752 19.000 0.277 0.000 0.816 63 A HN 0.799 nan 8.150 nan 0.000 0.444 64 E N 0.485 120.742 120.200 0.095 0.000 2.086 64 E HA -0.129 4.221 4.350 0.001 0.000 0.200 64 E C -0.913 175.723 176.600 0.061 0.000 1.012 64 E CA 1.090 57.534 56.400 0.073 0.000 0.812 64 E CB -1.394 28.331 29.700 0.042 0.000 0.743 64 E HN 0.674 nan 8.360 nan 0.000 0.453 68 E N -0.415 119.810 120.200 0.041 0.000 2.219 68 E HA -0.162 4.189 4.350 0.001 0.000 0.198 68 E C 0.789 177.408 176.600 0.030 0.000 0.998 68 E CA 1.650 58.068 56.400 0.031 0.000 0.818 68 E CB -0.044 29.664 29.700 0.013 0.000 0.741 68 E HN 0.287 nan 8.360 nan 0.000 0.477 69 D N 0.567 120.997 120.400 0.050 0.000 2.371 69 D HA -0.010 4.630 4.640 0.001 0.000 0.221 69 D C 0.295 176.671 176.300 0.127 0.000 0.986 69 D CA 0.357 54.409 54.000 0.087 0.000 0.899 69 D CB 0.122 40.985 40.800 0.104 0.000 0.902 69 D HN 0.188 nan 8.370 nan 0.000 0.530 70 L N 1.802 123.072 121.223 0.078 0.000 2.259 70 L HA 0.250 4.590 4.340 0.001 0.000 0.288 70 L C -0.467 176.415 176.870 0.021 0.000 1.051 70 L CA 0.082 54.942 54.840 0.034 0.000 0.824 70 L CB 0.231 42.300 42.059 0.017 0.000 1.206 70 L HN -0.284 nan 8.230 nan 0.000 0.429 71 K N 4.919 125.319 120.400 -0.000 0.000 2.221 71 K HA 0.329 4.650 4.320 0.001 0.000 0.258 71 K C -1.501 175.014 176.600 -0.143 0.000 0.944 71 K CA -0.443 55.843 56.287 -0.001 0.000 0.823 71 K CB 1.663 34.152 32.500 -0.019 0.000 1.113 71 K HN 0.402 nan 8.250 nan 0.000 0.431 72 W N 2.425 123.692 121.300 -0.055 0.000 2.308 72 W HA 0.236 4.896 4.660 0.000 0.000 0.311 72 W C -0.092 176.358 176.519 -0.114 0.000 1.088 72 W CA -0.304 56.986 57.345 -0.092 0.000 1.309 72 W CB 0.819 30.246 29.460 -0.055 0.000 1.229 72 W HN 0.378 nan 8.180 nan 0.000 0.427 73 E N 2.164 122.320 120.200 -0.074 0.000 2.187 73 E HA 0.549 4.899 4.350 0.001 0.000 0.268 73 E C -0.410 176.222 176.600 0.053 0.000 0.896 73 E CA -1.030 55.342 56.400 -0.048 0.000 0.766 73 E CB 1.731 31.351 29.700 -0.134 0.000 1.142 73 E HN 0.432 nan 8.360 nan 0.000 0.408 74 A N 2.524 125.405 122.820 0.101 0.000 2.515 74 A HA 0.189 4.509 4.320 0.001 0.000 0.263 74 A C 0.363 178.039 177.584 0.153 0.000 1.096 74 A CA 0.502 52.625 52.037 0.144 0.000 0.769 74 A CB 0.331 19.393 19.000 0.104 0.000 1.040 74 A HN 0.542 nan 8.150 nan 0.000 0.505 75 S N 1.888 117.721 115.700 0.223 0.000 4.057 75 S HA 0.365 4.836 4.470 0.001 0.000 0.197 75 S C 0.546 175.222 174.600 0.127 0.000 1.154 75 S CA -0.433 57.852 58.200 0.141 0.000 1.556 75 S CB 0.051 63.277 63.200 0.043 0.000 1.405 75 S HN 0.849 nan 8.310 nan 0.000 0.786 76 R N 0.748 121.248 120.500 -0.000 0.000 2.486 76 R HA 0.286 4.627 4.340 0.001 0.000 0.303 76 R C 0.938 177.378 176.300 0.234 0.000 0.958 76 R CA 1.340 57.485 56.100 0.074 0.000 1.077 76 R CB -0.499 29.769 30.300 -0.053 0.000 0.921 76 R HN 0.962 nan 8.270 nan 0.000 0.406 77 G N 2.689 111.575 108.800 0.143 0.000 2.203 77 G HA2 -0.305 3.655 3.960 0.001 0.000 0.263 77 G HA3 -0.305 3.655 3.960 0.001 0.000 0.263 77 G C 0.834 175.816 174.900 0.136 0.000 1.012 77 G CA 0.587 45.766 45.100 0.131 0.000 0.749 77 G HN 1.421 nan 8.290 nan 0.000 0.512 78 G N -1.899 106.989 108.800 0.147 0.000 2.179 78 G HA2 0.150 4.111 3.960 0.001 0.000 0.260 78 G HA3 0.150 4.111 3.960 0.001 0.000 0.260 78 G C 0.849 175.845 174.900 0.161 0.000 0.977 78 G CA 1.261 46.439 45.100 0.130 0.000 0.641 78 G HN 2.308 nan 8.290 nan 0.000 0.533 79 A N 0.019 122.980 122.820 0.236 0.000 2.351 79 A HA 0.735 5.055 4.320 0.001 0.000 0.257 79 A C 0.712 178.484 177.584 0.314 0.000 1.087 79 A CA -0.143 52.029 52.037 0.225 0.000 0.798 79 A CB 0.364 19.483 19.000 0.198 0.000 1.033 79 A HN 0.460 nan 8.150 nan 0.000 0.488 80 R N 0.612 121.238 120.500 0.211 0.000 2.234 80 R HA 0.381 4.721 4.340 0.001 0.000 0.324 80 R C -1.547 174.939 176.300 0.310 0.000 1.054 80 R CA 0.114 56.385 56.100 0.285 0.000 0.912 80 R CB 0.502 30.959 30.300 0.263 0.000 1.030 80 R HN 0.573 nan 8.270 nan 0.000 0.455 81 F N 4.517 124.494 119.950 0.046 0.000 2.422 81 F HA 0.337 4.864 4.527 0.001 0.000 0.333 81 F C -1.630 173.877 175.800 -0.488 0.000 1.095 81 F CA -2.749 55.203 58.000 -0.080 0.000 1.038 81 F CB 1.459 40.464 39.000 0.008 0.000 1.156 81 F HN 0.336 nan 8.300 nan 0.000 0.483 82 P HA 0.114 nan 4.420 nan 0.000 0.281 82 P C -1.138 176.005 177.300 -0.262 0.000 1.286 82 P CA 0.016 62.538 63.100 -0.964 0.000 0.772 82 P CB 0.519 31.477 31.700 -1.237 0.000 0.862 83 H N 2.989 121.856 119.070 -0.338 0.000 2.539 83 H HA 0.365 4.921 4.556 0.000 0.000 0.332 83 H C -0.328 174.898 175.328 -0.169 0.000 1.031 83 H CA -0.942 54.941 56.048 -0.276 0.000 1.206 83 H CB 1.360 30.744 29.762 -0.629 0.000 1.446 83 H HN 0.281 nan 8.280 nan 0.000 0.496 84 L N 4.302 125.523 121.223 -0.003 0.000 2.262 84 L HA 0.211 4.552 4.340 0.001 0.000 0.288 84 L C -0.745 176.116 176.870 -0.016 0.000 1.035 84 L CA -0.316 54.541 54.840 0.028 0.000 0.820 84 L CB 0.043 42.116 42.059 0.023 0.000 1.204 84 L HN 0.497 nan 8.230 nan 0.000 0.424 85 Y N 5.665 125.983 120.300 0.031 0.000 2.873 85 Y HA 0.316 4.866 4.550 0.000 0.000 0.375 85 Y C 0.547 176.461 175.900 0.023 0.000 1.070 85 Y CA -0.298 57.830 58.100 0.046 0.000 1.644 85 Y CB -0.504 37.969 38.460 0.022 0.000 1.495 85 Y HN 0.574 nan 8.280 nan 0.000 0.494 86 R N -2.384 118.164 120.500 0.080 0.000 2.741 86 R HA 0.519 4.859 4.340 0.001 0.000 0.276 86 R C -3.569 172.735 176.300 0.006 0.000 1.028 86 R CA -2.145 53.982 56.100 0.046 0.000 0.865 86 R CB 0.546 30.883 30.300 0.062 0.000 1.268 86 R HN -0.213 nan 8.270 nan 0.000 0.475 87 P HA 0.056 nan 4.420 nan 0.000 0.272 87 P C -1.012 176.316 177.300 0.046 0.000 1.223 87 P CA -0.540 62.550 63.100 -0.016 0.000 0.784 87 P CB 0.435 32.128 31.700 -0.012 0.000 0.923 88 L N 3.562 124.847 121.223 0.103 0.000 2.260 88 L HA 0.260 4.601 4.340 0.001 0.000 0.289 88 L C -0.909 176.070 176.870 0.183 0.000 1.057 88 L CA -0.347 54.591 54.840 0.163 0.000 0.811 88 L CB -0.395 41.821 42.059 0.263 0.000 1.184 88 L HN 0.088 nan 8.230 nan 0.000 0.429 89 L N 5.520 126.821 121.223 0.130 0.000 2.461 89 L HA 0.088 4.429 4.340 0.001 0.000 0.272 89 L C 1.438 178.407 176.870 0.165 0.000 1.197 89 L CA 0.427 55.340 54.840 0.121 0.000 0.836 89 L CB 0.908 43.015 42.059 0.080 0.000 1.105 89 L HN 0.533 nan 8.230 nan 0.000 0.477 90 V N 1.145 121.152 119.914 0.155 0.000 2.490 90 V HA -0.218 3.902 4.120 0.001 0.000 0.250 90 V C 2.101 178.297 176.094 0.170 0.000 1.061 90 V CA 1.822 64.243 62.300 0.202 0.000 1.064 90 V CB -0.581 31.265 31.823 0.038 0.000 0.670 90 V HN 1.070 nan 8.190 nan 0.000 0.461 91 S N -0.119 115.641 115.700 0.102 0.000 2.474 91 S HA -0.145 4.326 4.470 0.001 0.000 0.235 91 S C 1.560 176.203 174.600 0.072 0.000 0.997 91 S CA 1.123 59.368 58.200 0.075 0.000 0.949 91 S CB -0.381 62.849 63.200 0.050 0.000 0.766 91 S HN 0.746 nan 8.310 nan 0.000 0.517 92 E N 0.811 121.059 120.200 0.080 0.000 2.481 92 E HA 0.131 4.482 4.350 0.001 0.000 0.195 92 E C -0.512 176.110 176.600 0.038 0.000 1.047 92 E CA -0.041 56.392 56.400 0.055 0.000 0.867 92 E CB 0.238 29.971 29.700 0.056 0.000 0.858 92 E HN 0.329 nan 8.360 nan 0.000 0.513 93 V N 2.594 122.546 119.914 0.063 0.000 2.427 93 V HA -0.052 4.069 4.120 0.001 0.000 0.268 93 V C 1.624 177.723 176.094 0.008 0.000 1.046 93 V CA 0.503 62.810 62.300 0.012 0.000 0.970 93 V CB 0.951 32.797 31.823 0.038 0.000 1.001 93 V HN 0.329 nan 8.190 nan 0.000 0.476 94 T N 3.196 117.731 114.554 -0.032 0.000 2.857 94 T HA 0.005 4.355 4.350 0.001 0.000 0.266 94 T C 0.660 175.352 174.700 -0.012 0.000 1.048 94 T CA 0.608 62.696 62.100 -0.019 0.000 1.139 94 T CB 0.073 68.920 68.868 -0.035 0.000 0.874 94 T HN 0.759 nan 8.240 nan 0.000 0.455 95 R N 0.372 120.849 120.500 -0.039 0.000 2.687 95 R HA 0.546 4.886 4.340 0.001 0.000 0.265 95 R C -1.737 174.509 176.300 -0.089 0.000 1.048 95 R CA -1.127 54.955 56.100 -0.030 0.000 0.884 95 R CB 1.138 31.435 30.300 -0.005 0.000 1.258 95 R HN 0.471 nan 8.270 nan 0.000 0.469 96 E N 1.543 121.689 120.200 -0.090 0.000 2.393 96 E HA 0.879 5.229 4.350 0.001 0.000 0.265 96 E C -1.310 175.192 176.600 -0.163 0.000 0.941 96 E CA -1.506 54.780 56.400 -0.190 0.000 0.801 96 E CB 2.466 32.033 29.700 -0.223 0.000 1.313 96 E HN 0.816 nan 8.360 nan 0.000 0.435 97 A N 1.194 123.865 122.820 -0.248 0.000 2.582 97 A HA 0.372 4.692 4.320 0.001 0.000 0.297 97 A C -1.845 175.579 177.584 -0.267 0.000 1.059 97 A CA -0.961 50.915 52.037 -0.268 0.000 0.705 97 A CB 1.423 20.101 19.000 -0.537 0.000 1.279 97 A HN 0.592 nan 8.150 nan 0.000 0.404 98 D N 1.812 122.120 120.400 -0.153 0.000 2.264 98 D HA 0.476 5.117 4.640 0.001 0.000 0.250 98 D C -0.133 176.111 176.300 -0.093 0.000 1.113 98 D CA 0.324 54.261 54.000 -0.104 0.000 0.871 98 D CB 1.295 42.075 40.800 -0.033 0.000 1.167 98 D HN 0.457 nan 8.370 nan 0.000 0.447 99 L N 2.103 123.269 121.223 -0.096 0.000 2.357 99 L HA 0.323 4.663 4.340 0.001 0.000 0.273 99 L C 0.527 177.399 176.870 0.003 0.000 1.080 99 L CA -0.643 54.173 54.840 -0.040 0.000 0.803 99 L CB 0.995 43.005 42.059 -0.082 0.000 1.174 99 L HN 0.157 nan 8.230 nan 0.000 0.443 100 D N 1.672 122.093 120.400 0.035 0.000 2.299 100 D HA 0.560 5.200 4.640 0.001 0.000 0.243 100 D C -0.739 175.578 176.300 0.027 0.000 0.982 100 D CA -0.450 53.568 54.000 0.029 0.000 0.924 100 D CB 2.615 43.436 40.800 0.034 0.000 1.238 100 D HN 0.001 nan 8.370 nan 0.000 0.484 101 L N 1.496 122.733 121.223 0.025 0.000 2.334 101 L HA 0.284 4.624 4.340 0.001 0.000 0.272 101 L C 0.745 177.627 176.870 0.021 0.000 1.020 101 L CA -0.470 54.386 54.840 0.027 0.000 0.812 101 L CB 0.884 42.962 42.059 0.031 0.000 1.264 101 L HN 0.198 nan 8.230 nan 0.000 0.439 102 D N 0.500 120.912 120.400 0.021 0.000 2.398 102 D HA 0.212 4.852 4.640 0.001 0.000 0.264 102 D C 0.726 177.034 176.300 0.014 0.000 1.263 102 D CA 0.185 54.194 54.000 0.014 0.000 1.037 102 D CB 0.698 41.506 40.800 0.013 0.000 1.101 102 D HN 0.592 nan 8.370 nan 0.000 0.551 103 A N -0.102 122.723 122.820 0.010 0.000 2.066 103 A HA -0.099 4.222 4.320 0.001 0.000 0.218 103 A C 1.133 178.723 177.584 0.010 0.000 1.157 103 A CA 1.055 53.097 52.037 0.009 0.000 0.670 103 A CB -0.052 18.952 19.000 0.006 0.000 0.804 103 A HN 0.336 nan 8.150 nan 0.000 0.453 104 D N -0.991 119.415 120.400 0.010 0.000 2.328 104 D HA 0.244 4.884 4.640 0.001 0.000 0.221 104 D C 1.298 177.607 176.300 0.016 0.000 1.072 104 D CA 0.944 54.950 54.000 0.010 0.000 0.850 104 D CB 0.201 41.005 40.800 0.007 0.000 0.922 104 D HN 0.542 nan 8.370 nan 0.000 0.516 105 G N 0.695 109.508 108.800 0.021 0.000 2.159 105 G HA2 -0.285 3.675 3.960 0.001 0.000 0.256 105 G HA3 -0.285 3.675 3.960 0.001 0.000 0.256 105 G C 0.403 175.329 174.900 0.043 0.000 0.977 105 G CA 0.141 45.259 45.100 0.031 0.000 0.652 105 G HN 0.290 nan 8.290 nan 0.000 0.531 106 V N 1.894 121.831 119.914 0.038 0.000 2.461 106 V HA 0.395 4.515 4.120 0.001 0.000 0.275 106 V C -1.474 174.649 176.094 0.048 0.000 1.047 106 V CA -1.496 60.833 62.300 0.049 0.000 0.955 106 V CB 1.450 33.295 31.823 0.037 0.000 0.988 106 V HN 0.091 nan 8.190 nan 0.000 0.471 107 P HA 0.104 nan 4.420 nan 0.000 0.266 107 P C -0.679 176.640 177.300 0.032 0.000 1.195 107 P CA 0.048 63.172 63.100 0.040 0.000 0.768 107 P CB 0.325 32.042 31.700 0.028 0.000 0.838 108 Q N 2.227 122.046 119.800 0.031 0.000 2.331 108 Q HA 0.271 4.611 4.340 0.001 0.000 0.257 108 Q C 0.484 176.517 176.000 0.055 0.000 0.957 108 Q CA -0.283 55.537 55.803 0.028 0.000 0.923 108 Q CB 0.906 29.654 28.738 0.018 0.000 1.212 108 Q HN 0.473 nan 8.270 nan 0.000 0.443 109 L N 1.402 122.640 121.223 0.026 0.000 2.638 109 L HA 0.149 4.489 4.340 0.001 0.000 0.232 109 L C 1.909 178.770 176.870 -0.015 0.000 1.099 109 L CA 0.190 55.050 54.840 0.033 0.000 0.883 109 L CB -0.063 41.961 42.059 -0.059 0.000 1.136 109 L HN 0.878 nan 8.230 nan 0.000 0.492 110 G N 1.276 110.052 108.800 -0.041 0.000 2.719 110 G HA2 -0.360 3.601 3.960 0.001 0.000 0.219 110 G HA3 -0.360 3.601 3.960 0.001 0.000 0.219 110 G C 1.023 175.865 174.900 -0.097 0.000 1.234 110 G CA 1.558 46.620 45.100 -0.063 0.000 0.788 110 G HN 0.288 nan 8.290 nan 0.000 0.619 111 D N 0.083 120.383 120.400 -0.168 0.000 2.149 111 D HA -0.058 4.582 4.640 0.001 0.000 0.198 111 D C 2.182 178.335 176.300 -0.246 0.000 0.990 111 D CA 1.227 55.085 54.000 -0.236 0.000 0.839 111 D CB -0.496 40.099 40.800 -0.341 0.000 0.948 111 D HN 0.616 nan 8.370 nan 0.000 0.460 112 H N -0.229 118.817 119.070 -0.039 0.000 2.428 112 H HA 0.112 4.668 4.556 0.000 0.000 0.296 112 H C 2.144 177.454 175.328 -0.030 0.000 1.062 112 H CA 0.442 56.474 56.048 -0.027 0.000 1.350 112 H CB 0.025 29.764 29.762 -0.038 0.000 1.403 112 H HN 0.067 nan 8.280 nan 0.000 0.533 113 L N 0.000 121.218 121.223 -0.008 0.000 2.217 113 L HA -0.020 4.320 4.340 0.001 0.000 0.211 113 L C 2.505 179.380 176.870 0.007 0.000 1.107 113 L CA 0.576 55.376 54.840 -0.068 0.000 0.783 113 L CB -0.306 41.658 42.059 -0.158 0.000 0.919 113 L HN 0.326 nan 8.230 nan 0.000 0.442 114 A N -0.062 122.753 122.820 -0.009 0.000 2.172 114 A HA 0.058 4.378 4.320 0.001 0.000 0.216 114 A C 1.313 178.909 177.584 0.020 0.000 1.154 114 A CA 0.463 52.498 52.037 -0.003 0.000 0.701 114 A CB -0.387 18.597 19.000 -0.027 0.000 0.789 114 A HN 0.244 nan 8.150 nan 0.000 0.465 115 L N 0.000 121.249 121.223 0.044 0.000 2.949 115 L HA 0.000 4.340 4.340 0.001 0.000 0.249 115 L CA 0.000 54.875 54.840 0.058 0.000 0.813 115 L CB 0.000 42.108 42.059 0.081 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502