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 2f8o_1_A DATA FIRST_RESID 4 DATA SEQUENCE TPKIQVYSRH PAENGKSNFL NcYVSGFHAS DIEVDLLKNG ERIEKVEHSD DATA SEQUENCE LSFSKDWSFY LLYYTEFTPT EKDEYAcRVN HVTLSQPKIV KWDR 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.724 174.700 0.040 0.000 1.109 4 T CA 0.000 62.166 62.100 0.109 0.000 1.349 4 T CB 0.000 68.917 68.868 0.082 0.000 0.612 5 P HA 0.312 nan 4.420 nan 0.000 0.271 5 P C -0.719 176.523 177.300 -0.097 0.000 1.218 5 P CA -0.474 62.569 63.100 -0.096 0.000 0.780 5 P CB 0.729 32.374 31.700 -0.092 0.000 0.901 6 K N 2.144 122.443 120.400 -0.169 0.000 2.249 6 K HA 0.404 4.721 4.320 -0.005 0.000 0.280 6 K C -0.654 175.851 176.600 -0.157 0.000 1.033 6 K CA -0.415 55.787 56.287 -0.142 0.000 0.946 6 K CB 0.155 32.551 32.500 -0.173 0.000 1.005 6 K HN 0.412 nan 8.250 nan 0.000 0.469 7 I N 3.929 124.456 120.570 -0.071 0.000 2.478 7 I HA 0.199 4.366 4.170 -0.005 0.000 0.287 7 I C -0.877 175.273 176.117 0.055 0.000 1.042 7 I CA -0.681 60.603 61.300 -0.026 0.000 1.067 7 I CB 2.099 40.099 38.000 0.000 0.000 1.233 7 I HN 0.563 nan 8.210 nan 0.000 0.431 8 Q N 5.357 125.239 119.800 0.138 0.000 2.321 8 Q HA 0.645 4.982 4.340 -0.005 0.000 0.270 8 Q C -1.355 174.864 176.000 0.366 0.000 1.032 8 Q CA -0.823 55.142 55.803 0.271 0.000 0.784 8 Q CB 3.536 32.484 28.738 0.351 0.000 1.264 8 Q HN 0.405 nan 8.270 nan 0.000 0.448 9 V N 3.628 123.747 119.914 0.342 0.000 2.409 9 V HA 0.623 4.740 4.120 -0.005 0.000 0.291 9 V C -1.015 175.342 176.094 0.440 0.000 1.020 9 V CA -0.756 61.707 62.300 0.272 0.000 0.848 9 V CB 0.303 32.259 31.823 0.223 0.000 0.990 9 V HN 0.750 nan 8.190 nan 0.000 0.430 10 Y N 1.740 122.117 120.300 0.128 0.000 2.624 10 Y HA 0.774 5.321 4.550 -0.005 0.000 0.334 10 Y C -0.226 175.661 175.900 -0.022 0.000 1.155 10 Y CA -1.125 57.091 58.100 0.194 0.000 1.046 10 Y CB 1.154 39.721 38.460 0.179 0.000 1.316 10 Y HN 0.554 nan 8.280 nan 0.000 0.457 11 S N 1.592 117.429 115.700 0.229 0.000 2.616 11 S HA 0.399 4.866 4.470 -0.005 0.000 0.277 11 S C 0.833 175.565 174.600 0.220 0.000 1.234 11 S CA -0.571 57.687 58.200 0.096 0.000 1.028 11 S CB 2.076 65.459 63.200 0.304 0.000 0.988 11 S HN 1.013 nan 8.310 nan 0.000 0.522 12 R N 0.684 121.250 120.500 0.110 0.000 2.073 12 R HA -0.052 4.285 4.340 -0.005 0.000 0.234 12 R C -0.067 176.111 176.300 -0.203 0.000 1.134 12 R CA 1.361 57.433 56.100 -0.046 0.000 0.952 12 R CB -0.229 29.998 30.300 -0.121 0.000 0.850 12 R HN 0.856 nan 8.270 nan 0.000 0.433 13 H N -1.085 118.095 119.070 0.184 0.000 2.710 13 H HA 0.371 4.924 4.556 -0.006 0.000 0.361 13 H C -2.387 173.046 175.328 0.176 0.000 1.175 13 H CA -2.496 53.641 56.048 0.148 0.000 1.206 13 H CB 1.452 31.280 29.762 0.110 0.000 1.750 13 H HN 0.029 nan 8.280 nan 0.000 0.553 14 P HA 0.001 nan 4.420 nan 0.000 0.262 14 P C -0.868 176.566 177.300 0.223 0.000 1.182 14 P CA 0.141 63.376 63.100 0.225 0.000 0.761 14 P CB 0.312 32.104 31.700 0.153 0.000 0.795 15 A N 3.816 126.796 122.820 0.267 0.000 2.488 15 A HA 0.147 4.464 4.320 -0.005 0.000 0.249 15 A C 0.161 177.824 177.584 0.132 0.000 1.083 15 A CA 0.166 52.357 52.037 0.256 0.000 0.768 15 A CB -0.218 19.043 19.000 0.434 0.000 1.017 15 A HN 0.545 nan 8.150 nan 0.000 0.496 16 E N 2.526 122.768 120.200 0.071 0.000 2.241 16 E HA 0.167 4.514 4.350 -0.005 0.000 0.263 16 E C -1.049 175.554 176.600 0.004 0.000 0.882 16 E CA -1.026 55.394 56.400 0.033 0.000 0.769 16 E CB 1.256 30.966 29.700 0.017 0.000 1.185 16 E HN 0.692 nan 8.360 nan 0.000 0.415 17 N N 1.245 119.955 118.700 0.017 0.000 2.412 17 N HA 0.037 4.774 4.740 -0.005 0.000 0.258 17 N C 1.056 176.557 175.510 -0.014 0.000 1.236 17 N CA 1.373 54.428 53.050 0.009 0.000 0.882 17 N CB 1.054 39.557 38.487 0.026 0.000 1.066 17 N HN 0.936 nan 8.380 nan 0.000 0.465 18 G N 1.346 110.126 108.800 -0.034 0.000 2.176 18 G HA2 -0.282 3.676 3.960 -0.005 0.000 0.253 18 G HA3 -0.282 3.676 3.960 -0.005 0.000 0.253 18 G C -0.080 174.785 174.900 -0.059 0.000 0.979 18 G CA 0.072 45.149 45.100 -0.038 0.000 0.641 18 G HN 0.546 nan 8.290 nan 0.000 0.530 19 K N 0.920 121.272 120.400 -0.080 0.000 2.206 19 K HA 0.563 4.880 4.320 -0.005 0.000 0.264 19 K C 0.287 176.804 176.600 -0.138 0.000 0.967 19 K CA -0.250 55.987 56.287 -0.082 0.000 0.844 19 K CB 1.878 34.347 32.500 -0.053 0.000 1.099 19 K HN 0.146 nan 8.250 nan 0.000 0.441 20 S N 2.439 118.069 115.700 -0.117 0.000 2.558 20 S HA 0.019 4.487 4.470 -0.005 0.000 0.288 20 S C -0.111 174.422 174.600 -0.112 0.000 1.318 20 S CA 0.156 58.268 58.200 -0.147 0.000 1.056 20 S CB 0.083 63.228 63.200 -0.092 0.000 0.853 20 S HN 0.690 nan 8.310 nan 0.000 0.505 21 N N 1.493 120.092 118.700 -0.168 0.000 3.364 21 N HA 0.472 5.209 4.740 -0.005 0.000 0.294 21 N C -2.140 173.398 175.510 0.048 0.000 1.562 21 N CA -0.527 52.542 53.050 0.031 0.000 0.862 21 N CB 0.742 39.185 38.487 -0.074 0.000 1.691 21 N HN 0.513 nan 8.380 nan 0.000 0.572 22 F N 0.873 120.961 119.950 0.229 0.000 2.540 22 F HA 0.515 5.040 4.527 -0.004 0.000 0.317 22 F C -0.100 175.647 175.800 -0.089 0.000 1.104 22 F CA -0.730 57.343 58.000 0.122 0.000 0.913 22 F CB 1.632 40.634 39.000 0.003 0.000 1.170 22 F HN 0.242 nan 8.300 nan 0.000 0.450 23 L N 5.014 125.987 121.223 -0.418 0.000 2.307 23 L HA 0.540 4.877 4.340 -0.005 0.000 0.282 23 L C -0.926 175.662 176.870 -0.469 0.000 1.051 23 L CA -0.171 54.115 54.840 -0.924 0.000 0.804 23 L CB 0.683 41.728 42.059 -1.691 0.000 1.197 23 L HN 0.502 nan 8.230 nan 0.000 0.431 24 N N 3.680 122.040 118.700 -0.567 0.000 2.238 24 N HA 0.381 5.118 4.740 -0.005 0.000 0.302 24 N C -1.689 173.593 175.510 -0.380 0.000 1.072 24 N CA -0.410 52.350 53.050 -0.484 0.000 0.792 24 N CB 2.064 39.981 38.487 -0.950 0.000 1.425 24 N HN 0.597 nan 8.380 nan 0.000 0.478 25 c N 3.247 121.802 118.600 -0.076 0.000 2.316 25 c HA 0.417 4.984 4.570 -0.005 0.000 0.324 25 c C -0.935 173.301 174.090 0.245 0.000 1.226 25 c CA -0.684 55.683 56.329 0.064 0.000 1.450 25 c CB -1.139 41.397 42.510 0.044 0.000 2.123 25 c HN 0.694 nan 8.230 nan 0.000 0.454 26 Y N 6.142 126.551 120.300 0.181 0.000 2.353 26 Y HA 0.683 5.231 4.550 -0.004 0.000 0.340 26 Y C -0.799 175.202 175.900 0.169 0.000 0.972 26 Y CA -0.734 57.505 58.100 0.232 0.000 1.157 26 Y CB 1.095 39.755 38.460 0.333 0.000 1.157 26 Y HN 0.493 nan 8.280 nan 0.000 0.495 27 V N 6.529 126.415 119.914 -0.047 0.000 2.487 27 V HA 0.643 4.761 4.120 -0.005 0.000 0.298 27 V C -0.676 175.248 176.094 -0.283 0.000 1.028 27 V CA -0.430 61.777 62.300 -0.155 0.000 0.860 27 V CB 1.337 33.174 31.823 0.024 0.000 0.991 27 V HN 0.864 nan 8.190 nan 0.000 0.427 28 S N 2.815 118.189 115.700 -0.543 0.000 2.588 28 S HA 1.036 5.503 4.470 -0.005 0.000 0.275 28 S C -0.275 173.659 174.600 -1.110 0.000 1.130 28 S CA -0.038 57.627 58.200 -0.893 0.000 0.855 28 S CB 2.501 65.253 63.200 -0.746 0.000 1.116 28 S HN 1.616 nan 8.310 nan 0.000 0.472 29 G N 0.315 108.026 108.800 -1.815 0.000 2.360 29 G HA2 0.453 4.411 3.960 -0.005 0.000 0.276 29 G HA3 0.453 4.411 3.960 -0.005 0.000 0.276 29 G C -2.233 171.730 174.900 -1.561 0.000 1.256 29 G CA -0.814 43.480 45.100 -1.344 0.000 0.890 29 G HN 0.701 nan 8.290 nan 0.000 0.486 30 F N 0.722 120.533 119.950 -0.232 0.000 2.540 30 F HA 0.652 5.176 4.527 -0.005 0.000 0.317 30 F C 0.232 176.262 175.800 0.383 0.000 1.104 30 F CA -0.453 57.570 58.000 0.039 0.000 0.913 30 F CB 1.756 40.770 39.000 0.024 0.000 1.170 30 F HN 0.589 nan 8.300 nan 0.000 0.450 31 H N 0.977 120.415 119.070 0.613 0.000 3.094 31 H HA -0.145 4.409 4.556 -0.004 0.000 0.336 31 H C 0.837 176.338 175.328 0.289 0.000 1.069 31 H CA 0.270 56.536 56.048 0.365 0.000 1.079 31 H CB -0.976 28.916 29.762 0.218 0.000 1.599 31 H HN 0.903 nan 8.280 nan 0.000 0.380 32 A N 2.109 124.941 122.820 0.020 0.000 1.908 32 A HA -0.130 4.187 4.320 -0.005 0.000 0.218 32 A C 1.971 179.480 177.584 -0.125 0.000 1.181 32 A CA 2.333 53.976 52.037 -0.658 0.000 0.627 32 A CB -0.132 18.411 19.000 -0.762 0.000 0.818 32 A HN 1.082 nan 8.150 nan 0.000 0.445 33 S N -0.448 115.236 115.700 -0.026 0.000 4.110 33 S HA -0.313 4.154 4.470 -0.005 0.000 0.573 33 S C 0.480 175.041 174.600 -0.065 0.000 1.936 33 S CA 2.034 60.210 58.200 -0.040 0.000 4.227 33 S CB -1.656 61.504 63.200 -0.067 0.000 0.327 33 S HN 1.128 nan 8.310 nan 0.000 0.532 34 D N 1.801 122.157 120.400 -0.073 0.000 2.538 34 D HA 0.301 4.938 4.640 -0.005 0.000 0.234 34 D C 0.268 176.549 176.300 -0.031 0.000 1.191 34 D CA -0.273 53.689 54.000 -0.063 0.000 0.828 34 D CB -0.910 39.841 40.800 -0.081 0.000 0.981 34 D HN 0.546 nan 8.370 nan 0.000 0.490 35 I N 1.010 121.570 120.570 -0.016 0.000 2.775 35 I HA 0.053 4.220 4.170 -0.005 0.000 0.290 35 I C 0.006 176.066 176.117 -0.095 0.000 1.203 35 I CA 0.385 61.663 61.300 -0.037 0.000 1.433 35 I CB 0.411 38.267 38.000 -0.238 0.000 1.354 35 I HN 0.132 nan 8.210 nan 0.000 0.579 36 E N 6.179 126.315 120.200 -0.107 0.000 2.256 36 E HA 0.637 4.984 4.350 -0.005 0.000 0.268 36 E C -1.940 174.512 176.600 -0.247 0.000 0.877 36 E CA -0.755 55.553 56.400 -0.152 0.000 0.757 36 E CB 1.581 31.222 29.700 -0.098 0.000 1.183 36 E HN 0.431 nan 8.360 nan 0.000 0.418 37 V N 4.057 123.706 119.914 -0.441 0.000 2.709 37 V HA 0.509 4.626 4.120 -0.005 0.000 0.308 37 V C -0.816 174.923 176.094 -0.591 0.000 1.062 37 V CA -0.836 61.074 62.300 -0.650 0.000 0.901 37 V CB 2.056 33.153 31.823 -1.210 0.000 1.003 37 V HN 0.730 nan 8.190 nan 0.000 0.425 38 D N 3.309 123.513 120.400 -0.328 0.000 2.756 38 D HA 0.553 5.190 4.640 -0.005 0.000 0.226 38 D C -1.099 175.147 176.300 -0.089 0.000 1.186 38 D CA -0.394 53.511 54.000 -0.157 0.000 0.845 38 D CB 3.072 43.819 40.800 -0.090 0.000 1.610 38 D HN 0.291 nan 8.370 nan 0.000 0.465 39 L N 1.478 122.685 121.223 -0.026 0.000 2.309 39 L HA 0.529 4.866 4.340 -0.005 0.000 0.282 39 L C -0.298 176.582 176.870 0.017 0.000 1.036 39 L CA -0.684 54.152 54.840 -0.007 0.000 0.806 39 L CB 1.135 43.183 42.059 -0.018 0.000 1.220 39 L HN 0.114 nan 8.230 nan 0.000 0.429 40 L N 3.123 124.369 121.223 0.037 0.000 2.362 40 L HA 0.582 4.919 4.340 -0.005 0.000 0.271 40 L C -0.462 176.420 176.870 0.020 0.000 1.002 40 L CA -0.766 54.089 54.840 0.024 0.000 0.818 40 L CB 2.121 44.184 42.059 0.006 0.000 1.298 40 L HN 0.541 nan 8.230 nan 0.000 0.420 41 K N 2.903 123.268 120.400 -0.059 0.000 2.450 41 K HA 0.280 4.597 4.320 -0.005 0.000 0.257 41 K C -0.428 176.056 176.600 -0.194 0.000 0.953 41 K CA -0.490 55.633 56.287 -0.274 0.000 0.844 41 K CB 0.771 33.147 32.500 -0.206 0.000 1.103 41 K HN 0.659 nan 8.250 nan 0.000 0.429 42 N N 3.161 121.732 118.700 -0.215 0.000 2.716 42 N HA -0.221 4.516 4.740 -0.005 0.000 0.250 42 N C 0.535 176.007 175.510 -0.064 0.000 1.033 42 N CA 1.524 54.506 53.050 -0.114 0.000 0.727 42 N CB -1.296 37.130 38.487 -0.102 0.000 0.950 42 N HN 1.111 nan 8.380 nan 0.000 0.541 43 G N -1.209 107.561 108.800 -0.051 0.000 2.179 43 G HA2 -0.329 3.628 3.960 -0.005 0.000 0.260 43 G HA3 -0.329 3.628 3.960 -0.005 0.000 0.260 43 G C -0.192 174.693 174.900 -0.023 0.000 0.977 43 G CA 0.712 45.795 45.100 -0.027 0.000 0.641 43 G HN 0.580 nan 8.290 nan 0.000 0.533 44 E N 0.136 120.319 120.200 -0.029 0.000 2.179 44 E HA 0.451 4.798 4.350 -0.005 0.000 0.275 44 E C 0.455 177.049 176.600 -0.010 0.000 0.945 44 E CA -0.965 55.425 56.400 -0.018 0.000 0.792 44 E CB 1.414 31.104 29.700 -0.017 0.000 1.125 44 E HN 0.308 nan 8.360 nan 0.000 0.397 45 R N 3.125 123.622 120.500 -0.005 0.000 2.538 45 R HA 0.064 4.401 4.340 -0.005 0.000 0.282 45 R C -0.345 175.962 176.300 0.011 0.000 1.009 45 R CA 0.035 56.136 56.100 0.001 0.000 1.063 45 R CB 0.257 30.556 30.300 -0.002 0.000 0.945 45 R HN 0.504 nan 8.270 nan 0.000 0.414 46 I N 4.017 124.600 120.570 0.021 0.000 2.416 46 I HA -0.014 4.154 4.170 -0.005 0.000 0.288 46 I C 1.257 177.387 176.117 0.021 0.000 1.051 46 I CA -0.055 61.264 61.300 0.031 0.000 1.375 46 I CB 1.574 39.602 38.000 0.046 0.000 1.407 46 I HN 0.747 nan 8.210 nan 0.000 0.516 47 E N 5.820 126.031 120.200 0.018 0.000 2.076 47 E HA -0.143 4.204 4.350 -0.005 0.000 0.190 47 E C 0.985 177.588 176.600 0.006 0.000 0.979 47 E CA 1.238 57.645 56.400 0.013 0.000 0.807 47 E CB 0.154 29.861 29.700 0.011 0.000 0.761 47 E HN 0.562 nan 8.360 nan 0.000 0.454 48 K N 0.642 121.043 120.400 0.002 0.000 2.758 48 K HA 0.261 4.578 4.320 -0.005 0.000 0.250 48 K C -0.979 175.598 176.600 -0.039 0.000 1.268 48 K CA -0.299 55.980 56.287 -0.013 0.000 1.228 48 K CB 0.418 32.915 32.500 -0.005 0.000 1.715 48 K HN -0.143 nan 8.250 nan 0.000 0.334 49 V N 2.053 121.940 119.914 -0.046 0.000 2.459 49 V HA 0.284 4.401 4.120 -0.005 0.000 0.295 49 V C -0.214 175.772 176.094 -0.180 0.000 1.029 49 V CA -0.749 61.495 62.300 -0.093 0.000 0.874 49 V CB 1.499 33.328 31.823 0.010 0.000 0.985 49 V HN 0.521 nan 8.190 nan 0.000 0.438 50 E N 2.678 122.594 120.200 -0.474 0.000 2.299 50 E HA 0.656 5.003 4.350 -0.005 0.000 0.260 50 E C -1.124 175.034 176.600 -0.736 0.000 0.944 50 E CA -0.630 55.416 56.400 -0.589 0.000 0.815 50 E CB 2.511 31.800 29.700 -0.684 0.000 1.252 50 E HN 1.009 nan 8.360 nan 0.000 0.418 51 H N -3.113 115.581 119.070 -0.627 0.000 3.012 51 H HA 0.665 5.218 4.556 -0.005 0.000 0.367 51 H C -1.302 173.917 175.328 -0.183 0.000 1.211 51 H CA -0.859 54.840 56.048 -0.581 0.000 1.139 51 H CB 1.223 30.144 29.762 -1.402 0.000 1.838 51 H HN 0.153 nan 8.280 nan 0.000 0.550 52 S N 1.794 117.525 115.700 0.052 0.000 2.478 52 S HA 0.375 4.842 4.470 -0.005 0.000 0.312 52 S C -1.308 173.372 174.600 0.134 0.000 1.094 52 S CA -0.864 57.371 58.200 0.058 0.000 1.081 52 S CB 1.003 64.253 63.200 0.083 0.000 1.007 52 S HN 0.600 nan 8.310 nan 0.000 0.475 53 D N 1.945 122.415 120.400 0.116 0.000 2.502 53 D HA 0.583 5.221 4.640 -0.005 0.000 0.249 53 D C -1.075 175.289 176.300 0.106 0.000 1.092 53 D CA -0.395 53.707 54.000 0.170 0.000 0.839 53 D CB 1.711 42.621 40.800 0.184 0.000 1.264 53 D HN 0.275 nan 8.370 nan 0.000 0.511 54 L N 1.938 123.250 121.223 0.148 0.000 2.385 54 L HA 0.726 5.063 4.340 -0.005 0.000 0.273 54 L C -0.866 176.032 176.870 0.048 0.000 0.990 54 L CA -0.300 54.564 54.840 0.038 0.000 0.821 54 L CB 1.620 43.724 42.059 0.076 0.000 1.279 54 L HN 0.497 nan 8.230 nan 0.000 0.412 55 S N 2.842 118.422 115.700 -0.200 0.000 2.564 55 S HA 0.804 5.272 4.470 -0.005 0.000 0.274 55 S C -1.211 173.122 174.600 -0.445 0.000 1.124 55 S CA -0.619 57.511 58.200 -0.117 0.000 0.869 55 S CB 1.330 64.576 63.200 0.077 0.000 1.105 55 S HN 0.314 nan 8.310 nan 0.000 0.472 56 F N 1.538 121.564 119.950 0.126 0.000 2.536 56 F HA 0.468 4.992 4.527 -0.005 0.000 0.322 56 F C 1.521 177.245 175.800 -0.127 0.000 1.144 56 F CA -0.756 57.256 58.000 0.021 0.000 0.924 56 F CB 2.399 41.425 39.000 0.044 0.000 1.181 56 F HN 0.818 nan 8.300 nan 0.000 0.438 57 S N 0.928 116.543 115.700 -0.141 0.000 2.428 57 S HA -0.160 4.307 4.470 -0.005 0.000 0.230 57 S C 2.069 176.105 174.600 -0.939 0.000 1.014 57 S CA 0.946 58.681 58.200 -0.775 0.000 0.957 57 S CB -0.126 62.707 63.200 -0.611 0.000 0.784 57 S HN 0.583 nan 8.310 nan 0.000 0.499 58 K N 3.195 123.368 120.400 -0.378 0.000 2.044 58 K HA -0.186 4.132 4.320 -0.005 0.000 0.210 58 K C 1.208 177.625 176.600 -0.305 0.000 1.049 58 K CA 2.287 58.406 56.287 -0.281 0.000 0.927 58 K CB -0.511 31.919 32.500 -0.116 0.000 0.713 58 K HN 0.676 nan 8.250 nan 0.000 0.443 59 D N -3.143 117.146 120.400 -0.185 0.000 2.469 59 D HA -0.008 4.629 4.640 -0.005 0.000 0.215 59 D C -0.306 176.094 176.300 0.167 0.000 1.154 59 D CA -0.306 53.692 54.000 -0.003 0.000 0.832 59 D CB -0.790 40.101 40.800 0.152 0.000 1.008 59 D HN 0.409 nan 8.370 nan 0.000 0.506 60 W N 1.677 123.060 121.300 0.139 0.000 4.551 60 W HA -0.260 4.398 4.660 -0.004 0.000 0.343 60 W C 0.219 176.799 176.519 0.102 0.000 1.269 60 W CA 0.344 57.717 57.345 0.046 0.000 0.799 60 W CB -2.533 26.762 29.460 -0.277 0.000 2.352 60 W HN 0.131 nan 8.180 nan 0.000 1.462 61 S N 0.984 116.850 115.700 0.277 0.000 2.592 61 S HA 0.721 5.188 4.470 -0.005 0.000 0.271 61 S C -0.514 174.064 174.600 -0.038 0.000 1.326 61 S CA -0.282 57.843 58.200 -0.125 0.000 1.024 61 S CB 1.196 64.327 63.200 -0.116 0.000 0.921 61 S HN 0.566 nan 8.310 nan 0.000 0.527 62 F N -1.371 118.267 119.950 -0.520 0.000 2.601 62 F HA 0.772 5.296 4.527 -0.004 0.000 0.309 62 F C -1.992 173.405 175.800 -0.672 0.000 1.089 62 F CA -1.646 56.147 58.000 -0.346 0.000 0.940 62 F CB 1.019 39.930 39.000 -0.149 0.000 1.273 62 F HN 0.511 nan 8.300 nan 0.000 0.450 63 Y N 3.458 123.886 120.300 0.213 0.000 2.315 63 Y HA 0.648 5.196 4.550 -0.003 0.000 0.324 63 Y C -1.105 174.991 175.900 0.326 0.000 1.062 63 Y CA -1.003 57.234 58.100 0.228 0.000 1.159 63 Y CB 1.874 40.492 38.460 0.263 0.000 1.145 63 Y HN 0.618 nan 8.280 nan 0.000 0.442 64 L N 4.804 126.315 121.223 0.480 0.000 2.346 64 L HA 0.643 4.980 4.340 -0.005 0.000 0.276 64 L C -1.172 176.009 176.870 0.519 0.000 1.006 64 L CA -1.086 54.029 54.840 0.459 0.000 0.817 64 L CB 2.184 44.517 42.059 0.456 0.000 1.272 64 L HN 0.444 nan 8.230 nan 0.000 0.421 65 L N 3.239 124.718 121.223 0.425 0.000 2.342 65 L HA 0.498 4.835 4.340 -0.005 0.000 0.276 65 L C -1.339 175.746 176.870 0.359 0.000 0.997 65 L CA -0.037 55.040 54.840 0.395 0.000 0.838 65 L CB 0.857 43.068 42.059 0.252 0.000 1.224 65 L HN 0.266 nan 8.230 nan 0.000 0.416 66 Y N 5.534 125.963 120.300 0.214 0.000 2.326 66 Y HA 0.575 5.122 4.550 -0.005 0.000 0.337 66 Y C -0.489 175.483 175.900 0.118 0.000 1.023 66 Y CA -0.123 58.050 58.100 0.122 0.000 1.143 66 Y CB 1.152 39.623 38.460 0.018 0.000 1.183 66 Y HN 0.591 nan 8.280 nan 0.000 0.485 67 Y N -0.290 120.047 120.300 0.062 0.000 2.571 67 Y HA 0.799 5.347 4.550 -0.003 0.000 0.341 67 Y C -0.999 174.939 175.900 0.064 0.000 1.076 67 Y CA -1.230 56.884 58.100 0.023 0.000 1.029 67 Y CB 1.988 40.457 38.460 0.016 0.000 1.308 67 Y HN 0.473 nan 8.280 nan 0.000 0.461 68 T N 1.290 115.959 114.554 0.193 0.000 2.982 68 T HA 0.219 4.566 4.350 -0.005 0.000 0.321 68 T C -1.700 172.959 174.700 -0.068 0.000 1.229 68 T CA -0.677 61.459 62.100 0.061 0.000 1.044 68 T CB 1.575 70.401 68.868 -0.070 0.000 1.184 68 T HN 0.909 nan 8.240 nan 0.000 0.477 69 E N 3.334 123.352 120.200 -0.303 0.000 2.360 69 E HA 0.529 4.877 4.350 -0.005 0.000 0.269 69 E C -0.788 175.707 176.600 -0.175 0.000 1.022 69 E CA -0.327 55.652 56.400 -0.703 0.000 0.887 69 E CB 0.431 29.733 29.700 -0.664 0.000 0.990 69 E HN 0.521 nan 8.360 nan 0.000 0.426 70 F N -0.087 119.603 119.950 -0.433 0.000 2.686 70 F HA 0.482 5.006 4.527 -0.005 0.000 0.311 70 F C -1.292 174.377 175.800 -0.218 0.000 1.128 70 F CA -1.021 56.805 58.000 -0.290 0.000 0.946 70 F CB 1.735 40.492 39.000 -0.406 0.000 1.336 70 F HN 0.070 nan 8.300 nan 0.000 0.457 71 T N 3.525 117.876 114.554 -0.338 0.000 2.963 71 T HA 0.349 4.696 4.350 -0.005 0.000 0.343 71 T C -2.713 171.772 174.700 -0.358 0.000 1.146 71 T CA -1.226 60.649 62.100 -0.374 0.000 1.016 71 T CB 0.686 69.468 68.868 -0.143 0.000 1.046 71 T HN 0.360 nan 8.240 nan 0.000 0.496 72 P HA 0.225 nan 4.420 nan 0.000 0.269 72 P C -0.075 177.249 177.300 0.041 0.000 1.209 72 P CA -0.066 62.933 63.100 -0.168 0.000 0.776 72 P CB 0.657 32.299 31.700 -0.098 0.000 0.876 73 T N -2.378 112.287 114.554 0.184 0.000 2.838 73 T HA 0.294 4.641 4.350 -0.005 0.000 0.292 73 T C 0.931 175.715 174.700 0.141 0.000 1.113 73 T CA -0.510 61.665 62.100 0.125 0.000 1.008 73 T CB 1.763 70.694 68.868 0.105 0.000 1.259 73 T HN 0.226 nan 8.240 nan 0.000 0.520 74 E N 0.673 120.925 120.200 0.086 0.000 2.150 74 E HA -0.086 4.261 4.350 -0.005 0.000 0.193 74 E C 1.912 178.554 176.600 0.071 0.000 0.985 74 E CA 1.724 58.164 56.400 0.067 0.000 0.814 74 E CB -0.143 29.581 29.700 0.040 0.000 0.752 74 E HN 0.754 nan 8.360 nan 0.000 0.466 75 K N -0.525 119.916 120.400 0.069 0.000 2.314 75 K HA 0.043 4.360 4.320 -0.005 0.000 0.198 75 K C -0.219 176.413 176.600 0.053 0.000 1.045 75 K CA 0.454 56.771 56.287 0.050 0.000 0.988 75 K CB 0.223 32.744 32.500 0.035 0.000 0.783 75 K HN -0.069 nan 8.250 nan 0.000 0.484 76 D N 2.258 122.714 120.400 0.093 0.000 2.210 76 D HA 0.100 4.737 4.640 -0.005 0.000 0.249 76 D C -1.069 175.264 176.300 0.055 0.000 1.078 76 D CA -0.039 53.981 54.000 0.033 0.000 0.875 76 D CB 1.714 42.551 40.800 0.062 0.000 1.175 76 D HN 0.233 nan 8.370 nan 0.000 0.440 77 E N 1.774 121.921 120.200 -0.089 0.000 2.151 77 E HA 0.288 4.635 4.350 -0.005 0.000 0.275 77 E C -1.244 175.266 176.600 -0.151 0.000 0.936 77 E CA -0.580 55.823 56.400 0.006 0.000 0.777 77 E CB 0.785 30.491 29.700 0.009 0.000 1.108 77 E HN 0.299 nan 8.360 nan 0.000 0.401 78 Y N 1.666 122.128 120.300 0.271 0.000 2.509 78 Y HA 0.764 5.312 4.550 -0.004 0.000 0.341 78 Y C 0.229 176.235 175.900 0.176 0.000 1.038 78 Y CA -0.527 57.687 58.100 0.190 0.000 1.089 78 Y CB 2.317 40.862 38.460 0.141 0.000 1.241 78 Y HN 0.622 nan 8.280 nan 0.000 0.468 79 A N 0.329 123.287 122.820 0.230 0.000 2.599 79 A HA 0.660 4.978 4.320 -0.005 0.000 0.290 79 A C -1.943 175.688 177.584 0.079 0.000 1.101 79 A CA -0.740 51.388 52.037 0.152 0.000 0.674 79 A CB 1.058 20.118 19.000 0.100 0.000 1.277 79 A HN 0.817 nan 8.150 nan 0.000 0.419 80 c N 0.656 119.288 118.600 0.054 0.000 2.408 80 c HA 0.822 5.390 4.570 -0.005 0.000 0.321 80 c C -0.017 174.066 174.090 -0.012 0.000 1.245 80 c CA -0.484 55.846 56.329 0.003 0.000 1.523 80 c CB 0.505 43.017 42.510 0.003 0.000 2.178 80 c HN 0.893 nan 8.230 nan 0.000 0.488 81 R N 4.670 125.143 120.500 -0.045 0.000 2.338 81 R HA 0.767 5.104 4.340 -0.005 0.000 0.317 81 R C -1.675 174.573 176.300 -0.088 0.000 0.968 81 R CA -0.293 55.778 56.100 -0.050 0.000 0.849 81 R CB 1.241 31.513 30.300 -0.046 0.000 1.128 81 R HN 0.652 nan 8.270 nan 0.000 0.448 82 V N 4.351 124.227 119.914 -0.064 0.000 2.588 82 V HA 0.347 4.464 4.120 -0.005 0.000 0.304 82 V C -0.739 175.335 176.094 -0.032 0.000 1.042 82 V CA -0.982 61.274 62.300 -0.074 0.000 0.877 82 V CB 1.833 33.620 31.823 -0.061 0.000 0.996 82 V HN 0.739 nan 8.190 nan 0.000 0.425 83 N N 2.586 121.268 118.700 -0.031 0.000 2.284 83 N HA 0.533 5.270 4.740 -0.005 0.000 0.300 83 N C -1.228 174.326 175.510 0.072 0.000 1.047 83 N CA -0.386 52.669 53.050 0.007 0.000 0.821 83 N CB 1.463 39.938 38.487 -0.020 0.000 1.337 83 N HN 0.923 nan 8.380 nan 0.000 0.482 84 H N 1.839 120.883 119.070 -0.044 0.000 3.046 84 H HA 0.179 4.733 4.556 -0.004 0.000 0.361 84 H C 0.126 175.439 175.328 -0.026 0.000 1.235 84 H CA -0.582 55.443 56.048 -0.039 0.000 1.146 84 H CB 1.919 31.674 29.762 -0.011 0.000 1.859 84 H HN 0.270 nan 8.280 nan 0.000 0.548 85 V N 2.803 122.380 119.914 -0.561 0.000 2.392 85 V HA -0.231 3.886 4.120 -0.005 0.000 0.249 85 V C 2.160 178.127 176.094 -0.213 0.000 1.059 85 V CA 3.038 65.122 62.300 -0.361 0.000 1.051 85 V CB -0.585 31.003 31.823 -0.392 0.000 0.658 85 V HN 0.925 nan 8.190 nan 0.000 0.455 86 T N -2.029 112.418 114.554 -0.178 0.000 3.160 86 T HA 0.134 4.481 4.350 -0.005 0.000 0.257 86 T C 0.502 175.246 174.700 0.073 0.000 1.147 86 T CA 0.245 62.372 62.100 0.045 0.000 1.064 86 T CB -0.500 68.508 68.868 0.234 0.000 0.949 86 T HN 0.371 nan 8.240 nan 0.000 0.526 87 L N 2.156 123.414 121.223 0.059 0.000 2.307 87 L HA 0.402 4.739 4.340 -0.005 0.000 0.284 87 L C 1.699 178.577 176.870 0.013 0.000 1.023 87 L CA -0.699 54.170 54.840 0.049 0.000 0.810 87 L CB 1.787 43.885 42.059 0.066 0.000 1.231 87 L HN 0.175 nan 8.230 nan 0.000 0.423 88 S N 1.994 117.701 115.700 0.011 0.000 2.382 88 S HA -0.126 4.341 4.470 -0.005 0.000 0.228 88 S C 0.478 175.077 174.600 -0.002 0.000 1.027 88 S CA 0.609 58.810 58.200 0.001 0.000 0.991 88 S CB -0.161 63.041 63.200 0.003 0.000 0.823 88 S HN 0.758 nan 8.310 nan 0.000 0.469 89 Q N -0.283 119.520 119.800 0.004 0.000 2.462 89 Q HA 0.636 4.973 4.340 -0.005 0.000 0.285 89 Q C -3.484 172.519 176.000 0.005 0.000 1.035 89 Q CA -2.665 53.139 55.803 0.000 0.000 0.799 89 Q CB 0.683 29.421 28.738 -0.000 0.000 1.452 89 Q HN -0.052 nan 8.270 nan 0.000 0.404 90 P HA -0.015 nan 4.420 nan 0.000 0.264 90 P C -1.213 176.089 177.300 0.002 0.000 1.183 90 P CA 0.138 63.237 63.100 -0.002 0.000 0.763 90 P CB 0.440 32.133 31.700 -0.012 0.000 0.807 91 K N 3.343 123.745 120.400 0.004 0.000 2.185 91 K HA 0.471 4.788 4.320 -0.005 0.000 0.269 91 K C -0.745 175.858 176.600 0.004 0.000 0.987 91 K CA -0.524 55.768 56.287 0.008 0.000 0.865 91 K CB 0.464 32.972 32.500 0.014 0.000 1.090 91 K HN 0.396 nan 8.250 nan 0.000 0.450 92 I N 4.788 125.365 120.570 0.012 0.000 2.382 92 I HA 0.221 4.388 4.170 -0.005 0.000 0.286 92 I C -0.866 175.271 176.117 0.033 0.000 1.002 92 I CA -1.134 60.176 61.300 0.017 0.000 1.135 92 I CB 1.866 39.875 38.000 0.015 0.000 1.288 92 I HN 0.243 nan 8.210 nan 0.000 0.448 93 V N 6.714 126.656 119.914 0.045 0.000 2.357 93 V HA 0.270 4.387 4.120 -0.005 0.000 0.284 93 V C 0.271 176.428 176.094 0.104 0.000 1.018 93 V CA -0.803 61.538 62.300 0.069 0.000 0.841 93 V CB 1.551 33.417 31.823 0.072 0.000 0.991 93 V HN 0.645 nan 8.190 nan 0.000 0.437 94 K N 3.728 124.194 120.400 0.111 0.000 2.270 94 K HA 0.117 4.434 4.320 -0.005 0.000 0.276 94 K C -0.519 176.221 176.600 0.232 0.000 1.023 94 K CA -0.588 55.791 56.287 0.153 0.000 0.955 94 K CB 0.709 33.272 32.500 0.105 0.000 0.975 94 K HN 0.683 nan 8.250 nan 0.000 0.471 95 W N 5.530 126.889 121.300 0.098 0.000 2.446 95 W HA 0.065 4.721 4.660 -0.006 0.000 0.316 95 W C -0.871 175.719 176.519 0.119 0.000 1.376 95 W CA -0.350 57.062 57.345 0.113 0.000 1.300 95 W CB 0.315 29.853 29.460 0.130 0.000 1.351 95 W HN 0.483 nan 8.180 nan 0.000 0.530 96 D N 7.434 127.751 120.400 -0.138 0.000 2.411 96 D HA 0.080 4.717 4.640 -0.005 0.000 0.225 96 D C 0.938 176.830 176.300 -0.680 0.000 1.156 96 D CA -0.193 53.620 54.000 -0.312 0.000 0.874 96 D CB 0.533 41.278 40.800 -0.091 0.000 1.034 96 D HN 0.437 nan 8.370 nan 0.000 0.502 97 R N 0.000 119.835 120.500 -1.109 0.000 2.786 97 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 97 R CA 0.000 55.389 56.100 -1.186 0.000 0.921 97 R CB 0.000 29.890 30.300 -0.684 0.000 0.687 97 R HN 0.000 nan 8.270 nan 0.000 0.535