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 3eud_1_C DATA FIRST_RESID 0 DATA SEQUENCE KXITPRFSIT QDEEFIFLKI FISNIRFSAV GLEIIIQENX IIFHLSPYYL DATA SEQUENCE RLRFPHELID DERSTAQYDS KDECINVKVA KLNKNEYFED LDLPTKLL 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.611 176.600 0.019 0.000 0.988 0 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 0 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 3 T N 6.001 120.726 114.554 0.285 0.000 2.752 3 T HA 0.305 4.651 4.350 -0.006 0.000 0.295 3 T C -2.319 172.589 174.700 0.346 0.000 0.923 3 T CA -0.785 61.499 62.100 0.308 0.000 1.112 3 T CB 0.167 69.187 68.868 0.254 0.000 0.884 3 T HN 0.224 nan 8.240 nan 0.000 0.525 4 P HA 0.267 nan 4.420 nan 0.000 0.274 4 P C 0.017 177.512 177.300 0.324 0.000 1.237 4 P CA -0.853 62.418 63.100 0.285 0.000 0.793 4 P CB 0.616 32.352 31.700 0.060 0.000 0.977 5 R N 1.921 122.567 120.500 0.242 0.000 2.570 5 R HA 0.325 4.662 4.340 -0.006 0.000 0.277 5 R C -0.597 175.945 176.300 0.403 0.000 1.039 5 R CA 0.292 56.518 56.100 0.210 0.000 1.065 5 R CB -0.333 30.008 30.300 0.069 0.000 0.964 5 R HN 0.553 nan 8.270 nan 0.000 0.428 6 F N 0.347 120.389 119.950 0.153 0.000 2.662 6 F HA 0.597 5.122 4.527 -0.003 0.000 0.312 6 F C -1.286 174.598 175.800 0.140 0.000 1.113 6 F CA -1.014 57.062 58.000 0.128 0.000 0.951 6 F CB 1.591 40.581 39.000 -0.017 0.000 1.344 6 F HN 0.522 nan 8.300 nan 0.000 0.462 7 S N 1.466 117.303 115.700 0.229 0.000 2.569 7 S HA 0.870 5.336 4.470 -0.006 0.000 0.280 7 S C -1.453 173.257 174.600 0.183 0.000 1.111 7 S CA -0.714 57.552 58.200 0.111 0.000 0.887 7 S CB 1.830 65.113 63.200 0.137 0.000 1.095 7 S HN 0.798 nan 8.310 nan 0.000 0.476 8 I N 2.039 122.704 120.570 0.159 0.000 2.499 8 I HA 0.496 4.662 4.170 -0.006 0.000 0.288 8 I C 0.133 176.346 176.117 0.159 0.000 1.048 8 I CA -0.500 60.919 61.300 0.198 0.000 1.062 8 I CB 2.230 40.389 38.000 0.265 0.000 1.238 8 I HN 0.829 nan 8.210 nan 0.000 0.426 9 T N 4.389 119.051 114.554 0.180 0.000 2.804 9 T HA 0.722 5.068 4.350 -0.006 0.000 0.272 9 T C -1.341 173.505 174.700 0.244 0.000 0.986 9 T CA -0.387 61.812 62.100 0.166 0.000 0.999 9 T CB 1.883 70.803 68.868 0.087 0.000 1.307 9 T HN 0.761 nan 8.240 nan 0.000 0.586 10 Q N 0.669 120.617 119.800 0.246 0.000 2.472 10 Q HA 0.581 4.917 4.340 -0.006 0.000 0.281 10 Q C -1.859 174.315 176.000 0.291 0.000 0.997 10 Q CA -0.983 54.973 55.803 0.255 0.000 0.828 10 Q CB 1.668 30.435 28.738 0.047 0.000 1.443 10 Q HN 0.699 nan 8.270 nan 0.000 0.390 11 D N 0.253 120.862 120.400 0.348 0.000 2.668 11 D HA 0.108 4.744 4.640 -0.006 0.000 0.249 11 D C 0.642 177.009 176.300 0.110 0.000 1.150 11 D CA -0.275 53.868 54.000 0.239 0.000 1.090 11 D CB 0.262 41.248 40.800 0.310 0.000 1.244 11 D HN 0.650 nan 8.370 nan 0.000 0.636 12 E N -0.410 119.834 120.200 0.073 0.000 2.435 12 E HA -0.129 4.217 4.350 -0.006 0.000 0.195 12 E C 1.018 177.555 176.600 -0.106 0.000 1.029 12 E CA 0.914 57.321 56.400 0.012 0.000 0.865 12 E CB -0.011 29.702 29.700 0.021 0.000 0.833 12 E HN 0.699 nan 8.360 nan 0.000 0.510 13 E N -1.003 119.072 120.200 -0.209 0.000 2.330 13 E HA 0.161 4.508 4.350 -0.006 0.000 0.200 13 E C -0.464 175.599 176.600 -0.896 0.000 0.922 13 E CA 0.010 56.045 56.400 -0.608 0.000 0.935 13 E CB 0.468 29.650 29.700 -0.864 0.000 0.917 13 E HN 0.049 nan 8.360 nan 0.000 0.491 14 F N -0.101 119.717 119.950 -0.220 0.000 2.603 14 F HA 0.413 4.936 4.527 -0.007 0.000 0.317 14 F C -0.233 175.246 175.800 -0.534 0.000 1.066 14 F CA -1.110 56.608 58.000 -0.470 0.000 0.941 14 F CB 0.965 39.485 39.000 -0.800 0.000 1.291 14 F HN -0.219 nan 8.300 nan 0.000 0.472 15 I N 1.579 121.905 120.570 -0.407 0.000 2.428 15 I HA 0.366 4.532 4.170 -0.006 0.000 0.296 15 I C -1.054 174.795 176.117 -0.446 0.000 0.985 15 I CA -1.049 60.019 61.300 -0.388 0.000 1.260 15 I CB 0.706 38.398 38.000 -0.513 0.000 1.389 15 I HN 0.279 nan 8.210 nan 0.000 0.484 16 F N 7.138 127.064 119.950 -0.040 0.000 2.500 16 F HA 0.452 4.976 4.527 -0.006 0.000 0.349 16 F C -0.548 175.247 175.800 -0.009 0.000 1.127 16 F CA -0.739 57.236 58.000 -0.042 0.000 0.998 16 F CB 1.392 40.371 39.000 -0.036 0.000 1.237 16 F HN 0.121 nan 8.300 nan 0.000 0.439 17 L N 5.113 126.400 121.223 0.107 0.000 2.287 17 L HA 0.525 4.861 4.340 -0.006 0.000 0.287 17 L C -0.692 176.174 176.870 -0.007 0.000 1.022 17 L CA -0.521 54.371 54.840 0.087 0.000 0.814 17 L CB 1.148 43.245 42.059 0.063 0.000 1.217 17 L HN 0.500 nan 8.230 nan 0.000 0.420 18 K N 6.371 126.757 120.400 -0.023 0.000 2.339 18 K HA 0.555 4.871 4.320 -0.006 0.000 0.264 18 K C -1.393 175.039 176.600 -0.280 0.000 0.986 18 K CA -0.483 55.678 56.287 -0.211 0.000 0.866 18 K CB 0.773 33.119 32.500 -0.257 0.000 1.103 18 K HN 0.743 nan 8.250 nan 0.000 0.441 19 I N 5.248 125.584 120.570 -0.389 0.000 2.362 19 I HA 0.285 4.451 4.170 -0.006 0.000 0.289 19 I C -0.726 175.159 176.117 -0.387 0.000 0.994 19 I CA -0.884 60.210 61.300 -0.344 0.000 1.158 19 I CB 0.943 38.603 38.000 -0.567 0.000 1.315 19 I HN 0.457 nan 8.210 nan 0.000 0.451 20 F N 7.135 127.025 119.950 -0.101 0.000 2.404 20 F HA 0.591 5.118 4.527 -0.001 0.000 0.345 20 F C 0.521 176.233 175.800 -0.148 0.000 1.110 20 F CA -0.492 57.461 58.000 -0.079 0.000 1.130 20 F CB 1.084 40.061 39.000 -0.039 0.000 1.129 20 F HN 0.303 nan 8.300 nan 0.000 0.500 21 I N -1.536 119.089 120.570 0.093 0.000 3.343 21 I HA 0.628 4.795 4.170 -0.006 0.000 0.315 21 I C -0.773 175.467 176.117 0.205 0.000 1.153 21 I CA -1.047 60.263 61.300 0.016 0.000 0.952 21 I CB 1.976 39.967 38.000 -0.015 0.000 1.287 21 I HN 0.336 nan 8.210 nan 0.000 0.472 22 S N 1.681 117.550 115.700 0.282 0.000 2.475 22 S HA 0.186 4.652 4.470 -0.006 0.000 0.281 22 S C 0.938 175.684 174.600 0.245 0.000 1.198 22 S CA -0.436 57.918 58.200 0.256 0.000 1.063 22 S CB 0.375 63.734 63.200 0.265 0.000 0.972 22 S HN 0.831 nan 8.310 nan 0.000 0.486 23 N N 6.286 125.118 118.700 0.220 0.000 2.364 23 N HA -0.140 4.596 4.740 -0.006 0.000 0.183 23 N C 1.330 176.917 175.510 0.128 0.000 1.022 23 N CA 1.306 54.473 53.050 0.194 0.000 0.883 23 N CB -0.570 38.053 38.487 0.227 0.000 0.965 23 N HN 0.739 nan 8.380 nan 0.000 0.438 24 I N -0.215 120.431 120.570 0.127 0.000 2.567 24 I HA -0.116 4.051 4.170 -0.006 0.000 0.257 24 I C 1.637 177.806 176.117 0.086 0.000 1.184 24 I CA 0.778 62.133 61.300 0.092 0.000 1.451 24 I CB -0.085 37.964 38.000 0.081 0.000 1.089 24 I HN 0.069 nan 8.210 nan 0.000 0.441 25 R N -0.022 120.560 120.500 0.137 0.000 2.334 25 R HA 0.158 4.494 4.340 -0.006 0.000 0.212 25 R C 0.339 176.690 176.300 0.086 0.000 0.897 25 R CA -0.221 55.955 56.100 0.126 0.000 1.056 25 R CB -0.482 29.967 30.300 0.248 0.000 1.046 25 R HN 0.128 nan 8.270 nan 0.000 0.513 26 F N 2.484 122.393 119.950 -0.068 0.000 2.578 26 F HA 0.107 4.630 4.527 -0.007 0.000 0.376 26 F C 0.223 175.929 175.800 -0.156 0.000 1.085 26 F CA 0.147 58.026 58.000 -0.201 0.000 1.260 26 F CB 0.649 39.274 39.000 -0.625 0.000 1.095 26 F HN -0.151 nan 8.300 nan 0.000 0.573 27 S N 4.885 119.961 115.700 -1.040 0.000 2.668 27 S HA 0.624 5.090 4.470 -0.006 0.000 0.277 27 S C 0.117 174.180 174.600 -0.895 0.000 1.170 27 S CA -0.239 57.537 58.200 -0.708 0.000 0.994 27 S CB 1.182 64.179 63.200 -0.338 0.000 1.051 27 S HN 1.019 nan 8.310 nan 0.000 0.484 28 A N 4.052 126.503 122.820 -0.616 0.000 2.167 28 A HA 0.197 4.513 4.320 -0.006 0.000 0.214 28 A C 1.607 179.073 177.584 -0.198 0.000 1.151 28 A CA 1.193 53.029 52.037 -0.334 0.000 0.735 28 A CB -0.417 18.586 19.000 0.005 0.000 0.802 28 A HN 0.851 nan 8.150 nan 0.000 0.467 29 V N -0.730 119.070 119.914 -0.190 0.000 2.446 29 V HA -0.043 4.074 4.120 -0.006 0.000 0.244 29 V C 2.567 178.578 176.094 -0.138 0.000 1.039 29 V CA 1.761 63.987 62.300 -0.123 0.000 1.045 29 V CB -0.816 30.954 31.823 -0.090 0.000 0.681 29 V HN 0.560 nan 8.190 nan 0.000 0.459 30 G N -0.197 108.486 108.800 -0.195 0.000 2.920 30 G HA2 0.037 3.993 3.960 -0.006 0.000 0.208 30 G HA3 0.037 3.993 3.960 -0.006 0.000 0.208 30 G C 0.522 175.276 174.900 -0.243 0.000 1.159 30 G CA -0.100 44.884 45.100 -0.194 0.000 0.784 30 G HN 0.382 nan 8.290 nan 0.000 0.535 31 L N 0.815 121.887 121.223 -0.252 0.000 2.313 31 L HA 0.544 4.880 4.340 -0.006 0.000 0.282 31 L C -0.287 176.508 176.870 -0.125 0.000 1.092 31 L CA -0.686 54.017 54.840 -0.229 0.000 0.831 31 L CB 1.062 43.002 42.059 -0.200 0.000 1.159 31 L HN 0.145 nan 8.230 nan 0.000 0.442 32 E N 5.743 125.862 120.200 -0.134 0.000 2.246 32 E HA 0.520 4.866 4.350 -0.006 0.000 0.266 32 E C -1.661 174.925 176.600 -0.024 0.000 0.880 32 E CA -0.623 55.750 56.400 -0.045 0.000 0.762 32 E CB 1.315 31.016 29.700 0.001 0.000 1.180 32 E HN 0.712 nan 8.360 nan 0.000 0.416 33 I N 5.679 126.268 120.570 0.032 0.000 2.436 33 I HA 0.404 4.570 4.170 -0.006 0.000 0.289 33 I C -0.552 175.590 176.117 0.042 0.000 1.010 33 I CA -0.800 60.541 61.300 0.069 0.000 1.098 33 I CB 1.681 39.741 38.000 0.099 0.000 1.266 33 I HN 0.506 nan 8.210 nan 0.000 0.434 34 I N 7.184 127.778 120.570 0.040 0.000 2.410 34 I HA 0.404 4.570 4.170 -0.006 0.000 0.286 34 I C -0.572 175.562 176.117 0.029 0.000 1.009 34 I CA -0.442 60.876 61.300 0.030 0.000 1.111 34 I CB 1.780 39.800 38.000 0.034 0.000 1.262 34 I HN 0.410 nan 8.210 nan 0.000 0.443 35 I N 6.872 127.452 120.570 0.017 0.000 2.306 35 I HA 0.184 4.350 4.170 -0.006 0.000 0.288 35 I C -0.040 176.085 176.117 0.014 0.000 1.036 35 I CA -0.183 61.121 61.300 0.006 0.000 1.221 35 I CB 0.888 38.877 38.000 -0.018 0.000 1.385 35 I HN 0.578 nan 8.210 nan 0.000 0.472 36 Q N 6.584 126.401 119.800 0.028 0.000 2.394 36 Q HA 0.493 4.829 4.340 -0.006 0.000 0.261 36 Q C -0.118 175.906 176.000 0.040 0.000 1.023 36 Q CA -0.572 55.249 55.803 0.031 0.000 0.720 36 Q CB 1.708 30.466 28.738 0.034 0.000 1.241 36 Q HN 0.730 nan 8.270 nan 0.000 0.483 37 E N 1.238 121.457 120.200 0.033 0.000 3.414 37 E HA -0.337 4.010 4.350 -0.006 0.000 0.386 37 E C -0.240 176.399 176.600 0.065 0.000 1.447 37 E CA 2.248 58.674 56.400 0.043 0.000 1.430 37 E CB -1.066 28.660 29.700 0.044 0.000 1.533 37 E HN 0.961 nan 8.360 nan 0.000 0.423 41 I N 5.873 126.459 120.570 0.027 0.000 2.307 41 I HA 0.325 4.491 4.170 -0.006 0.000 0.289 41 I C -0.506 175.600 176.117 -0.017 0.000 1.021 41 I CA -0.339 60.933 61.300 -0.047 0.000 1.224 41 I CB 0.951 38.954 38.000 0.004 0.000 1.376 41 I HN 0.363 nan 8.210 nan 0.000 0.470 42 F N 7.472 127.271 119.950 -0.252 0.000 2.415 42 F HA 0.541 5.064 4.527 -0.006 0.000 0.348 42 F C -0.560 175.190 175.800 -0.083 0.000 1.119 42 F CA -0.348 57.564 58.000 -0.146 0.000 1.069 42 F CB 0.809 39.715 39.000 -0.157 0.000 1.124 42 F HN 0.523 nan 8.300 nan 0.000 0.472 43 H N 6.029 124.591 119.070 -0.846 0.000 2.759 43 H HA 0.689 5.241 4.556 -0.006 0.000 0.354 43 H C -2.154 172.719 175.328 -0.757 0.000 1.074 43 H CA -0.915 54.735 56.048 -0.663 0.000 1.226 43 H CB 1.723 31.394 29.762 -0.151 0.000 1.648 43 H HN 0.774 nan 8.280 nan 0.000 0.529 44 L N 4.196 124.769 121.223 -1.083 0.000 2.752 44 L HA 0.296 4.632 4.340 -0.006 0.000 0.257 44 L C -0.883 175.724 176.870 -0.438 0.000 0.968 44 L CA -0.100 54.309 54.840 -0.718 0.000 0.953 44 L CB 1.500 43.352 42.059 -0.346 0.000 1.286 44 L HN 0.676 nan 8.230 nan 0.000 0.443 45 S N 5.499 120.868 115.700 -0.552 0.000 2.702 45 S HA 0.184 4.650 4.470 -0.006 0.000 0.314 45 S C -1.776 172.719 174.600 -0.175 0.000 1.244 45 S CA -0.005 58.059 58.200 -0.227 0.000 1.058 45 S CB 0.385 63.507 63.200 -0.130 0.000 0.783 45 S HN 0.603 nan 8.310 nan 0.000 0.503 46 P HA 0.271 nan 4.420 nan 0.000 0.270 46 P C -1.202 175.999 177.300 -0.164 0.000 1.754 46 P CA -0.248 62.728 63.100 -0.207 0.000 1.202 46 P CB -0.117 31.430 31.700 -0.254 0.000 1.592 47 Y N 0.100 120.465 120.300 0.108 0.000 2.334 47 Y HA 0.516 5.062 4.550 -0.007 0.000 0.328 47 Y C 0.133 176.213 175.900 0.300 0.000 1.130 47 Y CA -0.650 57.589 58.100 0.232 0.000 1.163 47 Y CB 1.101 39.771 38.460 0.351 0.000 1.207 47 Y HN -0.050 nan 8.280 nan 0.000 0.471 48 Y N 2.575 123.097 120.300 0.370 0.000 2.524 48 Y HA 0.708 5.254 4.550 -0.007 0.000 0.347 48 Y C -1.889 174.183 175.900 0.287 0.000 1.005 48 Y CA -1.420 56.853 58.100 0.288 0.000 1.025 48 Y CB 1.476 40.041 38.460 0.174 0.000 1.275 48 Y HN 0.603 nan 8.280 nan 0.000 0.460 49 L N 6.668 127.610 121.223 -0.468 0.000 2.596 49 L HA 0.481 4.817 4.340 -0.006 0.000 0.265 49 L C -1.201 175.364 176.870 -0.509 0.000 0.962 49 L CA -0.616 54.045 54.840 -0.298 0.000 0.891 49 L CB 1.971 43.931 42.059 -0.165 0.000 1.248 49 L HN 0.686 nan 8.230 nan 0.000 0.410 50 R N 4.550 124.890 120.500 -0.266 0.000 2.295 50 R HA 0.735 5.071 4.340 -0.006 0.000 0.324 50 R C -1.586 174.673 176.300 -0.068 0.000 0.968 50 R CA -0.415 55.623 56.100 -0.102 0.000 0.837 50 R CB 0.977 31.341 30.300 0.107 0.000 1.133 50 R HN 0.535 nan 8.270 nan 0.000 0.450 51 L N 4.407 125.597 121.223 -0.055 0.000 2.362 51 L HA 0.548 4.884 4.340 -0.006 0.000 0.275 51 L C -0.244 176.625 176.870 -0.001 0.000 0.998 51 L CA -0.861 53.921 54.840 -0.096 0.000 0.820 51 L CB 2.115 44.072 42.059 -0.170 0.000 1.270 51 L HN 0.518 nan 8.230 nan 0.000 0.415 52 R N 2.898 123.350 120.500 -0.080 0.000 2.246 52 R HA 0.501 4.837 4.340 -0.006 0.000 0.332 52 R C -1.234 175.017 176.300 -0.081 0.000 0.974 52 R CA -0.451 55.655 56.100 0.011 0.000 0.837 52 R CB 0.742 31.043 30.300 0.002 0.000 1.145 52 R HN 0.357 nan 8.270 nan 0.000 0.467 53 F N 5.200 125.181 119.950 0.052 0.000 2.370 53 F HA 0.321 4.845 4.527 -0.006 0.000 0.324 53 F C -0.761 174.997 175.800 -0.070 0.000 1.116 53 F CA -1.927 56.124 58.000 0.085 0.000 1.123 53 F CB 0.999 40.160 39.000 0.268 0.000 1.238 53 F HN 0.484 nan 8.300 nan 0.000 0.536 54 P HA -0.097 nan 4.420 nan 0.000 0.223 54 P C -0.132 176.660 177.300 -0.847 0.000 1.151 54 P CA 1.711 64.532 63.100 -0.465 0.000 0.787 54 P CB 0.434 31.793 31.700 -0.569 0.000 0.788 55 H N -1.306 117.492 119.070 -0.453 0.000 2.931 55 H HA 0.389 4.941 4.556 -0.006 0.000 0.331 55 H C -0.102 175.156 175.328 -0.117 0.000 1.273 55 H CA -0.749 55.029 56.048 -0.451 0.000 1.171 55 H CB 1.050 30.308 29.762 -0.840 0.000 1.898 55 H HN -0.088 nan 8.280 nan 0.000 0.562 56 E N 0.946 121.235 120.200 0.148 0.000 2.313 56 E HA 0.360 4.706 4.350 -0.006 0.000 0.272 56 E C -0.287 176.438 176.600 0.209 0.000 1.038 56 E CA -0.428 56.069 56.400 0.162 0.000 0.863 56 E CB 1.587 31.341 29.700 0.090 0.000 1.060 56 E HN 0.193 nan 8.360 nan 0.000 0.402 57 L N 2.064 123.344 121.223 0.095 0.000 2.331 57 L HA 0.589 4.925 4.340 -0.006 0.000 0.268 57 L C -0.572 176.292 176.870 -0.009 0.000 1.015 57 L CA -1.074 53.762 54.840 -0.006 0.000 0.807 57 L CB 1.114 43.093 42.059 -0.133 0.000 1.293 57 L HN 0.426 nan 8.230 nan 0.000 0.451 58 I N 0.360 120.909 120.570 -0.035 0.000 2.571 58 I HA 0.305 4.471 4.170 -0.006 0.000 0.289 58 I C -1.183 174.920 176.117 -0.023 0.000 1.115 58 I CA -0.315 60.973 61.300 -0.020 0.000 1.045 58 I CB 1.696 39.686 38.000 -0.015 0.000 1.238 58 I HN 0.383 nan 8.210 nan 0.000 0.424 59 D N 5.830 126.221 120.400 -0.015 0.000 2.317 59 D HA 0.434 5.070 4.640 -0.006 0.000 0.252 59 D C -0.773 175.525 176.300 -0.003 0.000 1.174 59 D CA 0.559 54.552 54.000 -0.011 0.000 0.866 59 D CB 0.712 41.508 40.800 -0.007 0.000 1.127 59 D HN 0.648 nan 8.370 nan 0.000 0.467 60 D N 0.524 120.926 120.400 0.003 0.000 3.103 60 D HA 0.056 4.692 4.640 -0.006 0.000 0.337 60 D C 0.867 177.174 176.300 0.012 0.000 1.356 60 D CA -0.532 53.473 54.000 0.008 0.000 0.951 60 D CB 0.092 40.898 40.800 0.011 0.000 1.438 60 D HN 0.183 nan 8.370 nan 0.000 0.562 61 E N 0.215 120.424 120.200 0.015 0.000 2.409 61 E HA -0.136 4.211 4.350 -0.006 0.000 0.198 61 E C 1.204 177.814 176.600 0.017 0.000 1.024 61 E CA 0.747 57.155 56.400 0.013 0.000 0.861 61 E CB -0.188 29.520 29.700 0.014 0.000 0.788 61 E HN 0.476 nan 8.360 nan 0.000 0.521 62 R N 0.624 121.147 120.500 0.040 0.000 2.173 62 R HA 0.146 4.483 4.340 -0.006 0.000 0.208 62 R C 0.920 177.208 176.300 -0.021 0.000 1.035 62 R CA 0.165 56.303 56.100 0.063 0.000 1.004 62 R CB 0.044 30.476 30.300 0.220 0.000 0.917 62 R HN -0.072 nan 8.270 nan 0.000 0.462 63 S N 1.305 116.994 115.700 -0.018 0.000 2.563 63 S HA -0.001 4.466 4.470 -0.006 0.000 0.294 63 S C 0.219 174.771 174.600 -0.080 0.000 1.279 63 S CA 0.294 58.453 58.200 -0.068 0.000 1.069 63 S CB 0.492 63.670 63.200 -0.037 0.000 0.828 63 S HN 0.365 nan 8.310 nan 0.000 0.497 64 T N 0.277 114.763 114.554 -0.114 0.000 2.903 64 T HA 0.811 5.157 4.350 -0.006 0.000 0.299 64 T C -0.987 173.683 174.700 -0.051 0.000 1.093 64 T CA -0.929 61.123 62.100 -0.079 0.000 1.002 64 T CB 1.960 70.765 68.868 -0.106 0.000 1.127 64 T HN 0.679 nan 8.240 nan 0.000 0.488 65 A N 2.011 124.826 122.820 -0.007 0.000 2.530 65 A HA 0.663 4.980 4.320 -0.006 0.000 0.279 65 A C -0.758 176.862 177.584 0.059 0.000 1.109 65 A CA -0.779 51.277 52.037 0.033 0.000 0.763 65 A CB 1.041 20.083 19.000 0.071 0.000 1.257 65 A HN 0.786 nan 8.150 nan 0.000 0.424 66 Q N 0.568 120.388 119.800 0.032 0.000 2.377 66 Q HA 0.477 4.814 4.340 -0.006 0.000 0.271 66 Q C -1.582 174.420 176.000 0.004 0.000 1.077 66 Q CA -0.799 55.016 55.803 0.020 0.000 0.820 66 Q CB 2.887 31.604 28.738 -0.034 0.000 1.347 66 Q HN 0.720 nan 8.270 nan 0.000 0.444 67 Y N 1.845 122.024 120.300 -0.202 0.000 2.353 67 Y HA 0.163 4.709 4.550 -0.007 0.000 0.340 67 Y C -0.750 174.972 175.900 -0.297 0.000 0.972 67 Y CA -0.888 56.980 58.100 -0.388 0.000 1.157 67 Y CB 0.879 38.710 38.460 -1.048 0.000 1.157 67 Y HN 0.535 nan 8.280 nan 0.000 0.495 68 D N 3.847 123.760 120.400 -0.812 0.000 2.352 68 D HA 0.025 4.661 4.640 -0.006 0.000 0.245 68 D C 0.870 176.615 176.300 -0.926 0.000 1.224 68 D CA 0.336 53.938 54.000 -0.662 0.000 0.879 68 D CB 1.018 41.563 40.800 -0.425 0.000 1.057 68 D HN 0.718 nan 8.370 nan 0.000 0.491 69 S N 3.805 119.136 115.700 -0.614 0.000 2.481 69 S HA -0.085 4.381 4.470 -0.006 0.000 0.231 69 S C 1.491 175.977 174.600 -0.191 0.000 0.996 69 S CA 0.370 58.358 58.200 -0.353 0.000 0.942 69 S CB 0.231 63.385 63.200 -0.077 0.000 0.768 69 S HN 0.326 nan 8.310 nan 0.000 0.520 70 K N 1.963 122.250 120.400 -0.188 0.000 1.991 70 K HA 0.053 4.369 4.320 -0.006 0.000 0.208 70 K C 1.078 177.624 176.600 -0.091 0.000 1.038 70 K CA 1.226 57.450 56.287 -0.104 0.000 0.943 70 K CB -0.823 31.624 32.500 -0.088 0.000 0.736 70 K HN 0.351 nan 8.250 nan 0.000 0.440 71 D N 1.467 121.798 120.400 -0.116 0.000 2.352 71 D HA -0.029 4.607 4.640 -0.006 0.000 0.232 71 D C -0.456 175.824 176.300 -0.033 0.000 1.055 71 D CA 0.208 54.185 54.000 -0.039 0.000 0.891 71 D CB -0.179 40.610 40.800 -0.018 0.000 0.897 71 D HN 0.245 nan 8.370 nan 0.000 0.529 72 E N -0.149 119.958 120.200 -0.154 0.000 2.222 72 E HA -0.217 4.129 4.350 -0.006 0.000 0.189 72 E C -0.438 176.137 176.600 -0.041 0.000 1.415 72 E CA 0.124 56.478 56.400 -0.076 0.000 0.689 72 E CB -1.447 28.326 29.700 0.122 0.000 1.107 72 E HN 0.506 nan 8.360 nan 0.000 0.350 73 C N -1.750 117.365 119.300 -0.309 0.000 3.239 73 C HA 0.761 5.218 4.460 -0.006 0.000 0.317 73 C C -0.015 174.833 174.990 -0.236 0.000 1.310 73 C CA -1.265 57.580 59.018 -0.289 0.000 1.371 73 C CB 1.184 28.542 27.740 -0.636 0.000 1.714 73 C HN 0.334 nan 8.230 nan 0.000 0.473 74 I N 2.514 123.004 120.570 -0.133 0.000 2.321 74 I HA 0.304 4.470 4.170 -0.006 0.000 0.291 74 I C -0.298 175.729 176.117 -0.151 0.000 0.998 74 I CA -0.064 61.211 61.300 -0.041 0.000 1.227 74 I CB 0.854 38.912 38.000 0.096 0.000 1.368 74 I HN 0.704 nan 8.210 nan 0.000 0.466 75 N N 5.518 124.151 118.700 -0.112 0.000 2.457 75 N HA 0.374 5.110 4.740 -0.006 0.000 0.250 75 N C -1.074 174.406 175.510 -0.050 0.000 0.982 75 N CA -0.428 52.565 53.050 -0.096 0.000 0.941 75 N CB 1.726 40.160 38.487 -0.088 0.000 1.120 75 N HN 0.245 nan 8.380 nan 0.000 0.505 76 V N 2.655 122.536 119.914 -0.055 0.000 2.370 76 V HA 0.331 4.447 4.120 -0.006 0.000 0.283 76 V C 0.047 176.080 176.094 -0.101 0.000 1.023 76 V CA -0.675 61.590 62.300 -0.058 0.000 0.857 76 V CB 1.192 32.985 31.823 -0.050 0.000 0.985 76 V HN 0.572 nan 8.190 nan 0.000 0.443 77 K N 4.530 124.831 120.400 -0.165 0.000 2.413 77 K HA 0.780 5.096 4.320 -0.006 0.000 0.257 77 K C -1.797 174.621 176.600 -0.303 0.000 0.946 77 K CA -0.413 55.667 56.287 -0.346 0.000 0.823 77 K CB 2.021 34.249 32.500 -0.452 0.000 1.109 77 K HN 0.497 nan 8.250 nan 0.000 0.427 78 V N 2.335 122.087 119.914 -0.271 0.000 2.709 78 V HA 0.541 4.657 4.120 -0.006 0.000 0.308 78 V C -0.237 175.851 176.094 -0.011 0.000 1.062 78 V CA -1.188 61.030 62.300 -0.137 0.000 0.901 78 V CB 1.576 33.283 31.823 -0.194 0.000 1.003 78 V HN 0.956 nan 8.190 nan 0.000 0.425 79 A N 3.461 126.331 122.820 0.084 0.000 2.371 79 A HA 0.559 4.876 4.320 -0.006 0.000 0.257 79 A C 0.161 177.653 177.584 -0.154 0.000 1.089 79 A CA -0.311 51.711 52.037 -0.026 0.000 0.794 79 A CB 0.176 19.148 19.000 -0.046 0.000 1.029 79 A HN 0.853 nan 8.150 nan 0.000 0.488 80 K N 1.103 121.364 120.400 -0.232 0.000 2.270 80 K HA 0.191 4.508 4.320 -0.006 0.000 0.276 80 K C 0.973 177.545 176.600 -0.047 0.000 1.023 80 K CA -0.526 55.693 56.287 -0.113 0.000 0.955 80 K CB 0.799 33.249 32.500 -0.084 0.000 0.975 80 K HN 0.588 nan 8.250 nan 0.000 0.471 81 L N 2.785 124.027 121.223 0.030 0.000 2.013 81 L HA -0.219 4.118 4.340 -0.006 0.000 0.212 81 L C -0.312 176.556 176.870 -0.004 0.000 1.073 81 L CA 2.057 56.906 54.840 0.014 0.000 0.753 81 L CB -0.326 41.757 42.059 0.040 0.000 0.890 81 L HN 0.613 nan 8.230 nan 0.000 0.432 82 N N 0.117 118.830 118.700 0.021 0.000 2.511 82 N HA 0.186 4.922 4.740 -0.006 0.000 0.249 82 N C -0.905 174.599 175.510 -0.010 0.000 0.971 82 N CA -0.400 52.648 53.050 -0.002 0.000 0.938 82 N CB 0.951 39.433 38.487 -0.007 0.000 1.131 82 N HN 0.083 nan 8.380 nan 0.000 0.505 83 K N 1.782 122.152 120.400 -0.050 0.000 2.527 83 K HA -0.099 4.217 4.320 -0.006 0.000 0.278 83 K C -0.084 176.500 176.600 -0.027 0.000 0.981 83 K CA 0.649 56.894 56.287 -0.071 0.000 1.009 83 K CB 0.121 32.568 32.500 -0.088 0.000 0.895 83 K HN 0.711 nan 8.250 nan 0.000 0.493 84 N N 0.701 119.392 118.700 -0.015 0.000 2.878 84 N HA -0.220 4.516 4.740 -0.006 0.000 0.247 84 N C -1.047 174.505 175.510 0.070 0.000 1.021 84 N CA 1.008 54.073 53.050 0.026 0.000 0.873 84 N CB -0.697 37.798 38.487 0.013 0.000 1.128 84 N HN 0.707 nan 8.380 nan 0.000 0.571 85 E N 0.749 121.004 120.200 0.092 0.000 2.229 85 E HA 0.141 4.487 4.350 -0.006 0.000 0.283 85 E C -0.838 175.944 176.600 0.303 0.000 1.030 85 E CA -0.707 55.769 56.400 0.126 0.000 0.836 85 E CB 0.516 30.239 29.700 0.039 0.000 1.068 85 E HN 0.232 nan 8.360 nan 0.000 0.401 86 Y N 5.297 125.690 120.300 0.155 0.000 2.336 86 Y HA 0.260 4.806 4.550 -0.007 0.000 0.335 86 Y C -1.356 174.773 175.900 0.381 0.000 1.046 86 Y CA -0.521 57.731 58.100 0.252 0.000 1.198 86 Y CB 0.359 38.905 38.460 0.143 0.000 1.182 86 Y HN 0.408 nan 8.280 nan 0.000 0.502 87 F N 4.882 124.523 119.950 -0.515 0.000 2.371 87 F HA 0.296 4.819 4.527 -0.007 0.000 0.363 87 F C 0.012 175.424 175.800 -0.646 0.000 1.122 87 F CA -1.035 56.802 58.000 -0.272 0.000 1.129 87 F CB 0.689 39.656 39.000 -0.055 0.000 1.173 87 F HN 0.517 nan 8.300 nan 0.000 0.489 88 E N 2.151 122.232 120.200 -0.198 0.000 2.373 88 E HA 0.170 4.516 4.350 -0.006 0.000 0.267 88 E C -0.089 176.521 176.600 0.016 0.000 1.032 88 E CA 0.191 56.583 56.400 -0.015 0.000 0.889 88 E CB 0.128 29.926 29.700 0.162 0.000 0.984 88 E HN 0.417 nan 8.360 nan 0.000 0.425 89 D N 1.160 121.605 120.400 0.075 0.000 2.907 89 D HA -0.188 4.448 4.640 -0.006 0.000 0.226 89 D C 0.431 176.756 176.300 0.040 0.000 1.141 89 D CA 0.455 54.492 54.000 0.061 0.000 0.779 89 D CB -1.185 39.639 40.800 0.041 0.000 1.095 89 D HN 0.438 nan 8.370 nan 0.000 0.430 90 L N 0.400 121.657 121.223 0.057 0.000 2.156 90 L HA -0.131 4.205 4.340 -0.006 0.000 0.208 90 L C 2.403 179.302 176.870 0.050 0.000 1.095 90 L CA 1.469 56.350 54.840 0.069 0.000 0.770 90 L CB -0.330 41.796 42.059 0.111 0.000 0.914 90 L HN 0.134 nan 8.230 nan 0.000 0.439 91 D N 0.989 121.420 120.400 0.051 0.000 2.311 91 D HA -0.197 4.439 4.640 -0.006 0.000 0.212 91 D C 0.999 177.298 176.300 -0.002 0.000 0.972 91 D CA 0.956 54.974 54.000 0.030 0.000 0.887 91 D CB -0.172 40.655 40.800 0.046 0.000 0.915 91 D HN 0.334 nan 8.370 nan 0.000 0.497 92 L N 0.662 121.883 121.223 -0.002 0.000 2.701 92 L HA 0.267 4.603 4.340 -0.006 0.000 0.237 92 L C -1.698 175.147 176.870 -0.042 0.000 1.204 92 L CA -1.680 53.147 54.840 -0.022 0.000 1.109 92 L CB 1.267 43.324 42.059 -0.004 0.000 1.409 92 L HN -0.250 nan 8.230 nan 0.000 0.428 93 P HA -0.195 nan 4.420 nan 0.000 0.217 93 P C 1.649 178.936 177.300 -0.022 0.000 1.148 93 P CA 1.485 64.509 63.100 -0.126 0.000 0.828 93 P CB 0.071 31.476 31.700 -0.491 0.000 0.783 94 T N -3.837 110.688 114.554 -0.049 0.000 3.055 94 T HA 0.011 4.357 4.350 -0.006 0.000 0.265 94 T C 1.518 176.243 174.700 0.041 0.000 1.111 94 T CA 0.514 62.636 62.100 0.035 0.000 1.118 94 T CB -0.528 68.342 68.868 0.004 0.000 0.909 94 T HN 0.027 nan 8.240 nan 0.000 0.501 95 K N 1.195 121.601 120.400 0.009 0.000 2.280 95 K HA 0.099 4.416 4.320 -0.006 0.000 0.202 95 K C 1.571 178.161 176.600 -0.016 0.000 1.047 95 K CA 0.591 56.876 56.287 -0.002 0.000 0.942 95 K CB -0.505 31.987 32.500 -0.012 0.000 0.739 95 K HN 0.390 nan 8.250 nan 0.000 0.457 96 L N 0.412 121.620 121.223 -0.024 0.000 2.554 96 L HA 0.090 4.427 4.340 -0.006 0.000 0.226 96 L C 1.106 177.949 176.870 -0.045 0.000 1.137 96 L CA 0.453 55.235 54.840 -0.096 0.000 0.863 96 L CB -0.561 41.355 42.059 -0.238 0.000 0.985 96 L HN -0.030 nan 8.230 nan 0.000 0.451 97 L N 0.000 121.245 121.223 0.036 0.000 2.949 97 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 97 L CA 0.000 54.874 54.840 0.056 0.000 0.813 97 L CB 0.000 42.132 42.059 0.122 0.000 0.961 97 L HN 0.000 nan 8.230 nan 0.000 0.502