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_D DATA FIRST_RESID 0 DATA SEQUENCE KXITPRFSIT QDEEFIFLKI FISNIRFSAV GLEIIIQENX IIFHLSPYYL DATA SEQUENCE RLRFPHELID DERSTAQYDS KDECINVKVA KLNKNEYFED LD 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 0.000 176.576 176.600 -0.041 0.000 0.988 0 K CA 0.000 56.263 56.287 -0.041 0.000 0.838 0 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 3 T N 5.385 120.113 114.554 0.290 0.000 2.845 3 T HA 0.650 5.001 4.350 0.002 0.000 0.288 3 T C -2.494 172.425 174.700 0.365 0.000 0.980 3 T CA -1.124 61.161 62.100 0.308 0.000 1.071 3 T CB 1.196 70.203 68.868 0.232 0.000 0.941 3 T HN 0.272 nan 8.240 nan 0.000 0.487 4 P HA 0.526 nan 4.420 nan 0.000 0.287 4 P C -0.467 176.970 177.300 0.228 0.000 1.270 4 P CA -1.054 62.146 63.100 0.166 0.000 0.844 4 P CB 0.725 32.386 31.700 -0.065 0.000 1.068 5 R N 1.548 122.161 120.500 0.189 0.000 2.585 5 R HA 0.422 4.763 4.340 0.002 0.000 0.275 5 R C 0.167 176.601 176.300 0.223 0.000 1.018 5 R CA 0.868 57.056 56.100 0.146 0.000 1.072 5 R CB -0.566 29.759 30.300 0.043 0.000 0.953 5 R HN 0.592 nan 8.270 nan 0.000 0.419 6 F N -1.632 118.304 119.950 -0.023 0.000 2.779 6 F HA 0.698 5.226 4.527 0.002 0.000 0.316 6 F C -1.264 174.520 175.800 -0.028 0.000 1.164 6 F CA -0.999 56.976 58.000 -0.043 0.000 0.924 6 F CB 1.512 40.457 39.000 -0.091 0.000 1.348 6 F HN 0.479 nan 8.300 nan 0.000 0.467 7 S N 1.186 116.935 115.700 0.082 0.000 2.548 7 S HA 0.760 5.231 4.470 0.002 0.000 0.278 7 S C -1.647 173.048 174.600 0.158 0.000 1.150 7 S CA -0.774 57.404 58.200 -0.036 0.000 0.907 7 S CB 1.024 64.186 63.200 -0.062 0.000 1.108 7 S HN 0.916 nan 8.310 nan 0.000 0.459 8 I N 1.735 122.397 120.570 0.153 0.000 2.910 8 I HA 0.804 4.975 4.170 0.002 0.000 0.310 8 I C 0.143 176.350 176.117 0.150 0.000 1.043 8 I CA -0.796 60.626 61.300 0.204 0.000 1.053 8 I CB 2.364 40.532 38.000 0.281 0.000 1.242 8 I HN 0.755 nan 8.210 nan 0.000 0.452 9 T N 1.622 116.287 114.554 0.186 0.000 2.749 9 T HA 0.405 4.756 4.350 0.002 0.000 0.310 9 T C -1.849 173.011 174.700 0.267 0.000 1.496 9 T CA -0.778 61.430 62.100 0.181 0.000 1.006 9 T CB 2.381 71.323 68.868 0.124 0.000 1.457 9 T HN 0.785 nan 8.240 nan 0.000 0.497 10 Q N 0.878 120.836 119.800 0.263 0.000 2.435 10 Q HA 0.728 5.069 4.340 0.002 0.000 0.282 10 Q C -1.909 174.296 176.000 0.341 0.000 1.020 10 Q CA -0.968 55.006 55.803 0.286 0.000 0.820 10 Q CB 2.178 30.944 28.738 0.046 0.000 1.436 10 Q HN 0.636 nan 8.270 nan 0.000 0.395 11 D N -0.056 120.593 120.400 0.415 0.000 2.784 11 D HA 0.124 4.764 4.640 0.002 0.000 0.256 11 D C 0.802 177.215 176.300 0.188 0.000 1.129 11 D CA -0.219 53.963 54.000 0.304 0.000 1.102 11 D CB 0.209 41.227 40.800 0.364 0.000 1.330 11 D HN 0.640 nan 8.370 nan 0.000 0.626 12 E N 0.016 120.300 120.200 0.140 0.000 2.153 12 E HA -0.261 4.089 4.350 0.002 0.000 0.194 12 E C 1.194 177.776 176.600 -0.029 0.000 0.988 12 E CA 1.493 57.935 56.400 0.070 0.000 0.811 12 E CB -0.231 29.498 29.700 0.048 0.000 0.746 12 E HN 0.751 nan 8.360 nan 0.000 0.466 13 E N -1.201 118.926 120.200 -0.122 0.000 2.413 13 E HA 0.156 4.507 4.350 0.002 0.000 0.203 13 E C -0.463 175.693 176.600 -0.740 0.000 0.957 13 E CA -0.163 55.950 56.400 -0.479 0.000 0.950 13 E CB 0.493 29.767 29.700 -0.710 0.000 0.957 13 E HN 0.053 nan 8.360 nan 0.000 0.497 14 F N 0.042 119.884 119.950 -0.180 0.000 2.629 14 F HA 0.416 4.944 4.527 0.001 0.000 0.316 14 F C -0.247 175.243 175.800 -0.515 0.000 1.081 14 F CA -1.163 56.581 58.000 -0.427 0.000 0.954 14 F CB 1.116 39.671 39.000 -0.743 0.000 1.337 14 F HN -0.224 nan 8.300 nan 0.000 0.474 15 I N 1.991 122.324 120.570 -0.395 0.000 2.412 15 I HA 0.335 4.506 4.170 0.002 0.000 0.296 15 I C -0.886 174.959 176.117 -0.455 0.000 0.987 15 I CA -1.556 59.508 61.300 -0.394 0.000 1.180 15 I CB 0.756 38.454 38.000 -0.503 0.000 1.340 15 I HN 0.320 nan 8.210 nan 0.000 0.455 16 F N 6.905 126.832 119.950 -0.038 0.000 2.403 16 F HA 0.443 4.971 4.527 0.002 0.000 0.355 16 F C -0.153 175.653 175.800 0.010 0.000 1.119 16 F CA -0.915 57.068 58.000 -0.028 0.000 1.007 16 F CB 1.415 40.397 39.000 -0.030 0.000 1.194 16 F HN 0.165 nan 8.300 nan 0.000 0.443 17 L N 4.895 126.203 121.223 0.143 0.000 2.296 17 L HA 0.536 4.877 4.340 0.002 0.000 0.286 17 L C -0.747 176.181 176.870 0.097 0.000 1.023 17 L CA -0.642 54.275 54.840 0.129 0.000 0.812 17 L CB 1.240 43.344 42.059 0.076 0.000 1.223 17 L HN 0.567 nan 8.230 nan 0.000 0.421 18 K N 6.029 126.496 120.400 0.111 0.000 2.413 18 K HA 0.625 4.946 4.320 0.002 0.000 0.257 18 K C -1.593 175.053 176.600 0.075 0.000 0.946 18 K CA -0.483 55.849 56.287 0.075 0.000 0.823 18 K CB 0.992 33.534 32.500 0.070 0.000 1.109 18 K HN 0.729 nan 8.250 nan 0.000 0.427 19 I N 4.994 125.570 120.570 0.010 0.000 2.447 19 I HA 0.237 4.408 4.170 0.002 0.000 0.287 19 I C -0.663 175.469 176.117 0.025 0.000 1.023 19 I CA -1.027 60.247 61.300 -0.044 0.000 1.083 19 I CB 1.291 39.078 38.000 -0.354 0.000 1.245 19 I HN 0.573 nan 8.210 nan 0.000 0.434 20 F N 8.456 128.372 119.950 -0.056 0.000 2.471 20 F HA 0.423 4.952 4.527 0.002 0.000 0.365 20 F C -0.556 175.198 175.800 -0.078 0.000 1.095 20 F CA -0.076 57.901 58.000 -0.039 0.000 1.174 20 F CB 0.247 39.225 39.000 -0.037 0.000 1.105 20 F HN 0.170 nan 8.300 nan 0.000 0.535 21 I N 6.374 126.543 120.570 -0.667 0.000 2.468 21 I HA 0.138 4.309 4.170 0.002 0.000 0.285 21 I C -0.075 175.710 176.117 -0.554 0.000 1.039 21 I CA -0.613 60.353 61.300 -0.558 0.000 1.074 21 I CB 1.386 39.337 38.000 -0.082 0.000 1.228 21 I HN 0.636 nan 8.210 nan 0.000 0.436 22 S N 4.249 119.591 115.700 -0.596 0.000 2.566 22 S HA 0.101 4.572 4.470 0.002 0.000 0.280 22 S C 1.030 175.662 174.600 0.054 0.000 1.343 22 S CA -0.027 58.025 58.200 -0.248 0.000 1.036 22 S CB 0.603 63.797 63.200 -0.010 0.000 0.866 22 S HN 0.659 nan 8.310 nan 0.000 0.526 23 N N 1.210 119.996 118.700 0.144 0.000 2.091 23 N HA -0.156 4.585 4.740 0.002 0.000 0.193 23 N C 1.561 177.164 175.510 0.154 0.000 1.021 23 N CA 1.866 55.045 53.050 0.215 0.000 0.862 23 N CB -0.473 38.107 38.487 0.155 0.000 1.018 23 N HN 0.637 nan 8.380 nan 0.000 0.429 24 I N 0.485 121.124 120.570 0.115 0.000 2.493 24 I HA -0.175 3.995 4.170 0.002 0.000 0.254 24 I C 2.280 178.450 176.117 0.088 0.000 1.160 24 I CA 0.828 62.184 61.300 0.094 0.000 1.445 24 I CB -0.176 37.877 38.000 0.089 0.000 1.086 24 I HN 0.169 nan 8.210 nan 0.000 0.433 25 R N 0.464 121.027 120.500 0.105 0.000 2.112 25 R HA 0.063 4.403 4.340 0.002 0.000 0.216 25 R C 0.650 176.987 176.300 0.061 0.000 1.080 25 R CA 0.022 56.193 56.100 0.119 0.000 0.996 25 R CB -0.406 30.031 30.300 0.229 0.000 0.902 25 R HN 0.121 nan 8.270 nan 0.000 0.449 26 F N 1.768 121.634 119.950 -0.139 0.000 2.608 26 F HA -0.047 4.480 4.527 0.001 0.000 0.380 26 F C 0.297 175.979 175.800 -0.197 0.000 1.083 26 F CA 0.562 58.376 58.000 -0.310 0.000 1.266 26 F CB 0.544 39.029 39.000 -0.858 0.000 1.076 26 F HN -0.205 nan 8.300 nan 0.000 0.574 27 S N 4.766 119.882 115.700 -0.972 0.000 2.614 27 S HA 0.649 5.120 4.470 0.002 0.000 0.288 27 S C 0.300 174.292 174.600 -1.013 0.000 1.137 27 S CA -0.251 57.540 58.200 -0.682 0.000 0.992 27 S CB 1.383 64.370 63.200 -0.355 0.000 1.026 27 S HN 0.968 nan 8.310 nan 0.000 0.486 28 A N 4.257 126.714 122.820 -0.606 0.000 2.066 28 A HA 0.130 4.451 4.320 0.002 0.000 0.218 28 A C 1.737 179.189 177.584 -0.221 0.000 1.157 28 A CA 1.402 53.238 52.037 -0.335 0.000 0.670 28 A CB -0.594 18.410 19.000 0.006 0.000 0.804 28 A HN 0.811 nan 8.150 nan 0.000 0.453 29 V N -0.326 119.466 119.914 -0.204 0.000 2.323 29 V HA -0.109 4.012 4.120 0.002 0.000 0.244 29 V C 2.750 178.750 176.094 -0.157 0.000 1.041 29 V CA 1.877 64.094 62.300 -0.138 0.000 1.025 29 V CB -1.289 30.471 31.823 -0.105 0.000 0.656 29 V HN 0.561 nan 8.190 nan 0.000 0.451 30 G N -0.010 108.667 108.800 -0.205 0.000 2.534 30 G HA2 -0.092 3.869 3.960 0.002 0.000 0.217 30 G HA3 -0.092 3.869 3.960 0.002 0.000 0.217 30 G C 0.666 175.441 174.900 -0.209 0.000 1.128 30 G CA 0.016 45.002 45.100 -0.190 0.000 0.784 30 G HN 0.373 nan 8.290 nan 0.000 0.542 31 L N 0.734 121.808 121.223 -0.249 0.000 2.455 31 L HA 0.426 4.767 4.340 0.002 0.000 0.272 31 L C -0.205 176.592 176.870 -0.123 0.000 1.174 31 L CA -0.174 54.545 54.840 -0.201 0.000 0.869 31 L CB 0.773 42.752 42.059 -0.133 0.000 1.130 31 L HN 0.143 nan 8.230 nan 0.000 0.474 32 E N 5.272 125.393 120.200 -0.132 0.000 2.287 32 E HA 0.435 4.786 4.350 0.002 0.000 0.274 32 E C -1.646 174.963 176.600 0.014 0.000 0.896 32 E CA -0.498 55.875 56.400 -0.044 0.000 0.788 32 E CB 1.288 30.961 29.700 -0.046 0.000 1.244 32 E HN 0.665 nan 8.360 nan 0.000 0.408 33 I N 5.579 126.195 120.570 0.077 0.000 2.418 33 I HA 0.402 4.573 4.170 0.002 0.000 0.287 33 I C -0.657 175.517 176.117 0.094 0.000 1.008 33 I CA -0.665 60.712 61.300 0.128 0.000 1.104 33 I CB 1.625 39.718 38.000 0.156 0.000 1.264 33 I HN 0.456 nan 8.210 nan 0.000 0.438 34 I N 7.267 127.898 120.570 0.101 0.000 2.362 34 I HA 0.389 4.560 4.170 0.002 0.000 0.289 34 I C -0.637 175.523 176.117 0.072 0.000 0.994 34 I CA -0.439 60.909 61.300 0.080 0.000 1.158 34 I CB 1.655 39.710 38.000 0.092 0.000 1.315 34 I HN 0.345 nan 8.210 nan 0.000 0.451 35 I N 6.503 127.104 120.570 0.053 0.000 2.377 35 I HA 0.315 4.486 4.170 0.002 0.000 0.293 35 I C -0.328 175.814 176.117 0.042 0.000 0.987 35 I CA -0.095 61.230 61.300 0.041 0.000 1.185 35 I CB 1.394 39.403 38.000 0.015 0.000 1.341 35 I HN 0.543 nan 8.210 nan 0.000 0.455 36 Q N 5.634 125.466 119.800 0.053 0.000 2.374 36 Q HA 0.529 4.869 4.340 0.002 0.000 0.250 36 Q C -0.378 175.659 176.000 0.060 0.000 0.918 36 Q CA -0.674 55.160 55.803 0.051 0.000 0.778 36 Q CB 1.756 30.526 28.738 0.053 0.000 1.328 36 Q HN 0.772 nan 8.270 nan 0.000 0.445 37 E N 1.221 121.451 120.200 0.049 0.000 3.242 37 E HA -0.328 4.023 4.350 0.002 0.000 0.415 37 E C -0.267 176.386 176.600 0.088 0.000 1.511 37 E CA 2.205 58.640 56.400 0.059 0.000 1.206 37 E CB -1.138 28.596 29.700 0.056 0.000 1.484 37 E HN 0.940 nan 8.360 nan 0.000 0.468 41 I N 5.401 126.001 120.570 0.051 0.000 2.392 41 I HA 0.451 4.622 4.170 0.002 0.000 0.295 41 I C -0.609 175.530 176.117 0.036 0.000 0.985 41 I CA -0.559 60.730 61.300 -0.019 0.000 1.221 41 I CB 1.264 39.303 38.000 0.065 0.000 1.366 41 I HN 0.374 nan 8.210 nan 0.000 0.467 42 F N 5.770 125.540 119.950 -0.301 0.000 2.493 42 F HA 0.545 5.073 4.527 0.001 0.000 0.329 42 F C -0.943 174.684 175.800 -0.289 0.000 1.126 42 F CA -0.412 57.467 58.000 -0.202 0.000 0.937 42 F CB 1.110 39.987 39.000 -0.205 0.000 1.146 42 F HN 0.452 nan 8.300 nan 0.000 0.442 43 H N 6.215 124.867 119.070 -0.696 0.000 2.658 43 H HA 0.589 5.146 4.556 0.002 0.000 0.337 43 H C -1.152 173.676 175.328 -0.832 0.000 1.009 43 H CA -0.613 55.106 56.048 -0.548 0.000 1.231 43 H CB 2.052 31.700 29.762 -0.189 0.000 1.508 43 H HN 0.743 nan 8.280 nan 0.000 0.517 44 L N 2.931 123.844 121.223 -0.518 0.000 2.457 44 L HA 0.269 4.610 4.340 0.002 0.000 0.259 44 L C -0.372 176.502 176.870 0.008 0.000 1.377 44 L CA -0.359 54.345 54.840 -0.227 0.000 0.887 44 L CB 0.736 42.707 42.059 -0.146 0.000 1.085 44 L HN 0.572 nan 8.230 nan 0.000 0.509 45 S N 2.968 118.649 115.700 -0.031 0.000 2.810 45 S HA 0.051 4.522 4.470 0.002 0.000 0.329 45 S C -1.406 173.131 174.600 -0.106 0.000 1.231 45 S CA -0.425 57.748 58.200 -0.045 0.000 1.042 45 S CB 0.601 63.769 63.200 -0.055 0.000 0.756 45 S HN 0.522 nan 8.310 nan 0.000 0.504 46 P HA 0.193 nan 4.420 nan 0.000 0.262 46 P C -0.850 176.322 177.300 -0.214 0.000 1.304 46 P CA -0.016 62.931 63.100 -0.254 0.000 0.859 46 P CB 0.002 31.506 31.700 -0.327 0.000 1.310 47 Y N 0.347 120.721 120.300 0.122 0.000 2.309 47 Y HA 0.383 4.934 4.550 0.001 0.000 0.327 47 Y C 0.281 176.322 175.900 0.235 0.000 1.172 47 Y CA -0.178 58.051 58.100 0.215 0.000 1.280 47 Y CB 0.357 39.014 38.460 0.329 0.000 1.234 47 Y HN -0.063 nan 8.280 nan 0.000 0.512 48 Y N 2.908 123.366 120.300 0.264 0.000 2.441 48 Y HA 0.652 5.203 4.550 0.001 0.000 0.334 48 Y C -2.104 173.863 175.900 0.111 0.000 1.061 48 Y CA -1.322 56.819 58.100 0.069 0.000 1.032 48 Y CB 1.141 39.572 38.460 -0.047 0.000 1.266 48 Y HN 0.567 nan 8.280 nan 0.000 0.441 49 L N 6.489 127.377 121.223 -0.559 0.000 2.431 49 L HA 0.643 4.983 4.340 0.002 0.000 0.266 49 L C -0.976 175.401 176.870 -0.821 0.000 0.978 49 L CA -0.974 53.525 54.840 -0.568 0.000 0.822 49 L CB 2.561 44.371 42.059 -0.416 0.000 1.310 49 L HN 0.659 nan 8.230 nan 0.000 0.409 50 R N 3.756 123.900 120.500 -0.593 0.000 2.468 50 R HA 0.602 4.943 4.340 0.002 0.000 0.302 50 R C -1.748 174.410 176.300 -0.238 0.000 1.041 50 R CA -0.458 55.423 56.100 -0.364 0.000 0.899 50 R CB 0.998 31.175 30.300 -0.205 0.000 1.167 50 R HN 0.569 nan 8.270 nan 0.000 0.483 51 L N 4.121 125.219 121.223 -0.208 0.000 2.296 51 L HA 0.567 4.908 4.340 0.002 0.000 0.286 51 L C 0.109 176.826 176.870 -0.255 0.000 1.023 51 L CA -0.828 53.837 54.840 -0.292 0.000 0.812 51 L CB 1.829 43.682 42.059 -0.344 0.000 1.223 51 L HN 0.439 nan 8.230 nan 0.000 0.421 52 R N 2.609 122.909 120.500 -0.334 0.000 2.338 52 R HA 0.578 4.919 4.340 0.002 0.000 0.317 52 R C -1.426 174.635 176.300 -0.397 0.000 0.968 52 R CA -0.477 55.500 56.100 -0.204 0.000 0.849 52 R CB 1.112 31.350 30.300 -0.103 0.000 1.128 52 R HN 0.331 nan 8.270 nan 0.000 0.448 53 F N 4.676 124.649 119.950 0.038 0.000 2.507 53 F HA 0.402 4.930 4.527 0.002 0.000 0.327 53 F C -1.236 174.513 175.800 -0.085 0.000 1.068 53 F CA -2.291 55.754 58.000 0.074 0.000 0.965 53 F CB 1.522 40.676 39.000 0.257 0.000 1.192 53 F HN 0.481 nan 8.300 nan 0.000 0.476 54 P HA -0.108 nan 4.420 nan 0.000 0.216 54 P C -0.203 176.667 177.300 -0.718 0.000 1.153 54 P CA 1.709 64.504 63.100 -0.510 0.000 0.848 54 P CB 0.155 31.370 31.700 -0.809 0.000 0.787 55 H N -1.452 117.367 119.070 -0.419 0.000 2.771 55 H HA 0.343 4.900 4.556 0.001 0.000 0.367 55 H C 0.218 175.505 175.328 -0.067 0.000 1.172 55 H CA -0.797 55.003 56.048 -0.415 0.000 1.186 55 H CB 1.104 30.353 29.762 -0.855 0.000 1.790 55 H HN 0.000 nan 8.280 nan 0.000 0.556 56 E N 1.169 121.451 120.200 0.137 0.000 2.373 56 E HA 0.277 4.628 4.350 0.002 0.000 0.263 56 E C -0.163 176.535 176.600 0.163 0.000 1.073 56 E CA -0.336 56.146 56.400 0.136 0.000 0.894 56 E CB 1.307 31.055 29.700 0.079 0.000 1.008 56 E HN 0.245 nan 8.360 nan 0.000 0.420 57 L N 1.801 123.067 121.223 0.072 0.000 2.304 57 L HA 0.585 4.926 4.340 0.002 0.000 0.268 57 L C -0.431 176.435 176.870 -0.007 0.000 1.010 57 L CA -1.108 53.728 54.840 -0.007 0.000 0.813 57 L CB 1.036 43.021 42.059 -0.123 0.000 1.315 57 L HN 0.422 nan 8.230 nan 0.000 0.445 58 I N 0.361 120.915 120.570 -0.027 0.000 2.499 58 I HA 0.306 4.477 4.170 0.002 0.000 0.288 58 I C -1.226 174.882 176.117 -0.014 0.000 1.048 58 I CA -0.163 61.128 61.300 -0.014 0.000 1.062 58 I CB 1.704 39.693 38.000 -0.017 0.000 1.238 58 I HN 0.453 nan 8.210 nan 0.000 0.426 59 D N 5.862 126.260 120.400 -0.003 0.000 2.500 59 D HA 0.299 4.940 4.640 0.002 0.000 0.219 59 D C -0.681 175.625 176.300 0.009 0.000 1.137 59 D CA -0.123 53.879 54.000 0.003 0.000 0.946 59 D CB 0.348 41.153 40.800 0.008 0.000 1.022 59 D HN 0.620 nan 8.370 nan 0.000 0.518 60 D N 0.508 120.916 120.400 0.014 0.000 2.668 60 D HA 0.137 4.778 4.640 0.002 0.000 0.249 60 D C 1.349 177.663 176.300 0.024 0.000 1.150 60 D CA -0.512 53.499 54.000 0.018 0.000 1.090 60 D CB 0.193 41.002 40.800 0.016 0.000 1.244 60 D HN 0.106 nan 8.370 nan 0.000 0.636 61 E N 0.067 120.282 120.200 0.026 0.000 2.268 61 E HA -0.218 4.133 4.350 0.002 0.000 0.195 61 E C 1.673 178.294 176.600 0.034 0.000 0.995 61 E CA 0.759 57.175 56.400 0.026 0.000 0.836 61 E CB -0.290 29.424 29.700 0.023 0.000 0.763 61 E HN 0.483 nan 8.360 nan 0.000 0.491 62 R N 1.528 122.063 120.500 0.058 0.000 2.280 62 R HA -0.004 4.336 4.340 0.002 0.000 0.207 62 R C 0.565 176.905 176.300 0.067 0.000 1.043 62 R CA 0.659 56.818 56.100 0.099 0.000 1.006 62 R CB 0.091 30.503 30.300 0.187 0.000 0.885 62 R HN 0.232 nan 8.270 nan 0.000 0.467 63 S N -0.017 115.705 115.700 0.036 0.000 2.545 63 S HA 0.234 4.705 4.470 0.002 0.000 0.275 63 S C -0.010 174.571 174.600 -0.032 0.000 1.299 63 S CA -0.612 57.580 58.200 -0.013 0.000 1.048 63 S CB 1.757 64.955 63.200 -0.002 0.000 0.938 63 S HN 0.208 nan 8.310 nan 0.000 0.496 64 T N -1.218 113.296 114.554 -0.066 0.000 2.893 64 T HA 0.789 5.140 4.350 0.002 0.000 0.291 64 T C -0.694 173.998 174.700 -0.012 0.000 1.028 64 T CA -0.851 61.226 62.100 -0.039 0.000 0.995 64 T CB 1.579 70.410 68.868 -0.061 0.000 1.051 64 T HN 1.304 nan 8.240 nan 0.000 0.470 65 A N 2.650 125.484 122.820 0.024 0.000 2.357 65 A HA 0.709 5.030 4.320 0.002 0.000 0.295 65 A C -0.596 177.034 177.584 0.077 0.000 1.121 65 A CA -0.757 51.317 52.037 0.062 0.000 0.742 65 A CB 1.165 20.220 19.000 0.093 0.000 1.181 65 A HN 0.819 nan 8.150 nan 0.000 0.454 66 Q N 0.903 120.746 119.800 0.071 0.000 2.372 66 Q HA 0.334 4.675 4.340 0.002 0.000 0.273 66 Q C -1.919 174.118 176.000 0.062 0.000 1.078 66 Q CA -0.754 55.084 55.803 0.057 0.000 0.806 66 Q CB 2.960 31.704 28.738 0.009 0.000 1.332 66 Q HN 0.720 nan 8.270 nan 0.000 0.435 67 Y N 2.524 122.720 120.300 -0.172 0.000 2.404 67 Y HA 0.093 4.644 4.550 0.001 0.000 0.344 67 Y C -0.454 175.281 175.900 -0.275 0.000 0.970 67 Y CA -0.961 56.914 58.100 -0.375 0.000 1.180 67 Y CB 0.707 38.580 38.460 -0.979 0.000 1.138 67 Y HN 0.533 nan 8.280 nan 0.000 0.510 68 D N 3.901 123.980 120.400 -0.535 0.000 2.359 68 D HA -0.020 4.621 4.640 0.002 0.000 0.250 68 D C 0.960 176.744 176.300 -0.861 0.000 1.264 68 D CA 0.461 54.156 54.000 -0.507 0.000 0.911 68 D CB 1.014 41.633 40.800 -0.301 0.000 1.056 68 D HN 0.752 nan 8.370 nan 0.000 0.499 69 S N 3.984 119.268 115.700 -0.694 0.000 2.423 69 S HA -0.143 4.328 4.470 0.002 0.000 0.231 69 S C 1.509 175.907 174.600 -0.335 0.000 1.014 69 S CA 0.586 58.421 58.200 -0.608 0.000 0.965 69 S CB 0.078 63.147 63.200 -0.217 0.000 0.785 69 S HN 0.460 nan 8.310 nan 0.000 0.495 70 K N 1.256 121.510 120.400 -0.243 0.000 2.007 70 K HA -0.014 4.307 4.320 0.002 0.000 0.206 70 K C 1.404 177.935 176.600 -0.114 0.000 1.047 70 K CA 1.456 57.662 56.287 -0.134 0.000 0.937 70 K CB -0.394 32.046 32.500 -0.098 0.000 0.718 70 K HN 0.308 nan 8.250 nan 0.000 0.438 71 D N 0.946 121.260 120.400 -0.144 0.000 2.347 71 D HA -0.051 4.590 4.640 0.002 0.000 0.215 71 D C -0.307 175.966 176.300 -0.046 0.000 0.976 71 D CA 0.462 54.418 54.000 -0.073 0.000 0.884 71 D CB -0.005 40.749 40.800 -0.078 0.000 0.915 71 D HN 0.213 nan 8.370 nan 0.000 0.526 72 E N -0.566 119.498 120.200 -0.227 0.000 2.340 72 E HA -0.192 4.159 4.350 0.002 0.000 0.240 72 E C -0.319 176.165 176.600 -0.193 0.000 1.154 72 E CA 0.237 56.490 56.400 -0.245 0.000 0.717 72 E CB -2.235 27.432 29.700 -0.055 0.000 1.250 72 E HN 0.467 nan 8.360 nan 0.000 0.386 73 C N -2.063 117.090 119.300 -0.246 0.000 3.173 73 C HA 0.798 5.259 4.460 0.002 0.000 0.310 73 C C 0.119 175.102 174.990 -0.012 0.000 1.306 73 C CA -1.179 57.812 59.018 -0.044 0.000 1.426 73 C CB 1.318 29.082 27.740 0.039 0.000 1.800 73 C HN 0.321 nan 8.230 nan 0.000 0.470 74 I N 2.739 123.372 120.570 0.106 0.000 2.331 74 I HA 0.317 4.488 4.170 0.002 0.000 0.292 74 I C -0.322 175.827 176.117 0.053 0.000 0.998 74 I CA -0.011 61.368 61.300 0.132 0.000 1.267 74 I CB 0.929 39.046 38.000 0.195 0.000 1.386 74 I HN 0.725 nan 8.210 nan 0.000 0.476 75 N N 5.218 123.945 118.700 0.044 0.000 2.424 75 N HA 0.507 5.248 4.740 0.002 0.000 0.271 75 N C -1.260 174.277 175.510 0.045 0.000 0.985 75 N CA -0.492 52.583 53.050 0.040 0.000 0.921 75 N CB 2.222 40.724 38.487 0.025 0.000 1.149 75 N HN 0.197 nan 8.380 nan 0.000 0.492 76 V N 2.034 121.973 119.914 0.040 0.000 2.487 76 V HA 0.413 4.534 4.120 0.002 0.000 0.298 76 V C -0.251 175.818 176.094 -0.041 0.000 1.028 76 V CA -0.750 61.557 62.300 0.013 0.000 0.860 76 V CB 1.622 33.458 31.823 0.022 0.000 0.991 76 V HN 0.584 nan 8.190 nan 0.000 0.427 77 K N 3.811 124.139 120.400 -0.120 0.000 2.376 77 K HA 0.810 5.130 4.320 0.002 0.000 0.257 77 K C -1.688 174.782 176.600 -0.218 0.000 0.939 77 K CA -0.427 55.679 56.287 -0.302 0.000 0.809 77 K CB 2.064 34.274 32.500 -0.484 0.000 1.121 77 K HN 0.508 nan 8.250 nan 0.000 0.425 78 V N 2.274 122.070 119.914 -0.197 0.000 2.823 78 V HA 0.625 4.746 4.120 0.002 0.000 0.312 78 V C -0.265 175.844 176.094 0.025 0.000 1.072 78 V CA -1.151 61.100 62.300 -0.083 0.000 0.937 78 V CB 1.601 33.338 31.823 -0.143 0.000 1.013 78 V HN 0.946 nan 8.190 nan 0.000 0.430 79 A N 3.077 125.942 122.820 0.075 0.000 2.316 79 A HA 0.622 4.942 4.320 0.002 0.000 0.284 79 A C 0.090 177.580 177.584 -0.157 0.000 1.115 79 A CA -0.558 51.427 52.037 -0.086 0.000 0.812 79 A CB 0.311 19.218 19.000 -0.156 0.000 1.064 79 A HN 0.857 nan 8.150 nan 0.000 0.489 80 K N 0.798 121.071 120.400 -0.211 0.000 2.355 80 K HA 0.107 4.428 4.320 0.002 0.000 0.270 80 K C 0.924 177.501 176.600 -0.038 0.000 1.003 80 K CA -0.452 55.792 56.287 -0.071 0.000 0.957 80 K CB 0.515 33.019 32.500 0.007 0.000 0.939 80 K HN 0.571 nan 8.250 nan 0.000 0.482 81 L N 2.429 123.668 121.223 0.025 0.000 2.129 81 L HA -0.182 4.159 4.340 0.002 0.000 0.212 81 L C -0.510 176.356 176.870 -0.008 0.000 1.087 81 L CA 1.958 56.804 54.840 0.009 0.000 0.757 81 L CB -0.442 41.636 42.059 0.032 0.000 0.896 81 L HN 0.620 nan 8.230 nan 0.000 0.434 82 N N -0.492 118.209 118.700 0.002 0.000 2.480 82 N HA 0.225 4.966 4.740 0.002 0.000 0.289 82 N C -1.032 174.465 175.510 -0.021 0.000 1.073 82 N CA -0.600 52.440 53.050 -0.017 0.000 0.885 82 N CB 1.513 39.987 38.487 -0.022 0.000 1.421 82 N HN 0.019 nan 8.380 nan 0.000 0.503 83 K N 1.280 121.648 120.400 -0.053 0.000 2.344 83 K HA 0.002 4.323 4.320 0.002 0.000 0.260 83 K C 0.487 177.075 176.600 -0.020 0.000 0.988 83 K CA 0.195 56.442 56.287 -0.067 0.000 0.909 83 K CB 0.309 32.757 32.500 -0.087 0.000 0.968 83 K HN 0.576 nan 8.250 nan 0.000 0.505 84 N N 0.125 118.822 118.700 -0.003 0.000 2.908 84 N HA -0.285 4.456 4.740 0.002 0.000 0.227 84 N C -0.583 174.973 175.510 0.077 0.000 0.834 84 N CA 1.651 54.722 53.050 0.036 0.000 1.118 84 N CB -0.921 37.574 38.487 0.013 0.000 1.008 84 N HN 0.776 nan 8.380 nan 0.000 0.623 85 E N 0.623 120.859 120.200 0.059 0.000 2.406 85 E HA -0.024 4.327 4.350 0.002 0.000 0.258 85 E C -0.343 176.391 176.600 0.224 0.000 1.043 85 E CA -0.079 56.343 56.400 0.038 0.000 0.929 85 E CB 0.164 29.809 29.700 -0.092 0.000 0.969 85 E HN 0.209 nan 8.360 nan 0.000 0.462 86 Y N 5.068 125.415 120.300 0.079 0.000 2.307 86 Y HA 0.303 4.854 4.550 0.001 0.000 0.324 86 Y C -1.087 175.057 175.900 0.408 0.000 1.238 86 Y CA -0.620 57.633 58.100 0.253 0.000 1.280 86 Y CB 0.606 39.153 38.460 0.144 0.000 1.248 86 Y HN 0.391 nan 8.280 nan 0.000 0.508 87 F N 5.098 124.736 119.950 -0.521 0.000 2.375 87 F HA 0.273 4.801 4.527 0.001 0.000 0.361 87 F C -0.058 175.416 175.800 -0.543 0.000 1.117 87 F CA -1.322 56.535 58.000 -0.239 0.000 1.037 87 F CB 0.711 39.678 39.000 -0.056 0.000 1.192 87 F HN 0.458 nan 8.300 nan 0.000 0.452 88 E N 1.491 121.640 120.200 -0.085 0.000 2.349 88 E HA 0.121 4.472 4.350 0.002 0.000 0.262 88 E C -0.320 176.294 176.600 0.024 0.000 1.088 88 E CA -0.328 56.081 56.400 0.016 0.000 0.899 88 E CB 0.537 30.317 29.700 0.133 0.000 1.044 88 E HN 0.558 nan 8.360 nan 0.000 0.420 89 D N 0.400 120.833 120.400 0.056 0.000 2.701 89 D HA -0.208 4.433 4.640 0.002 0.000 0.235 89 D C 0.810 177.134 176.300 0.040 0.000 1.155 89 D CA 0.419 54.444 54.000 0.042 0.000 0.649 89 D CB -1.059 39.755 40.800 0.023 0.000 1.050 89 D HN 0.508 nan 8.370 nan 0.000 0.425 90 L N -0.806 120.449 121.223 0.054 0.000 2.005 90 L HA -0.116 4.225 4.340 0.002 0.000 0.207 90 L C 1.038 177.948 176.870 0.067 0.000 1.072 90 L CA 1.833 56.726 54.840 0.089 0.000 0.744 90 L CB 0.184 42.296 42.059 0.087 0.000 0.895 90 L HN 0.177 nan 8.230 nan 0.000 0.433 91 D N 0.000 120.427 120.400 0.045 0.000 6.856 91 D HA 0.000 4.641 4.640 0.002 0.000 0.175 91 D CA 0.000 54.005 54.000 0.008 0.000 0.868 91 D CB 0.000 40.805 40.800 0.009 0.000 0.688 91 D HN 0.000 nan 8.370 nan 0.000 0.683