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 2hfn_1_H DATA FIRST_RESID 5 DATA SEQUENCE SLYRLIYSSQ GIPNLQPQDL KDILESSQRN NPANGITGLL CYSKPAFLQV DATA SEQUENCE LEGECEQVNE TYHRIVQDER HHSPQIIECM PIRRRNFEVW SMQAITVNDL DATA SEQUENCE STEQVKTLVL KYSGFTTLRP SAMDPEQCLN FLLDIAKIY 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.750 174.600 0.251 0.000 1.055 5 S CA 0.000 58.299 58.200 0.164 0.000 1.107 5 S CB 0.000 63.251 63.200 0.086 0.000 0.593 6 L N 3.471 124.805 121.223 0.185 0.000 2.462 6 L HA 0.538 4.878 4.340 -0.000 0.000 0.272 6 L C -1.149 175.849 176.870 0.213 0.000 1.166 6 L CA 0.591 55.532 54.840 0.167 0.000 0.880 6 L CB 0.018 42.126 42.059 0.081 0.000 1.142 6 L HN 0.491 nan 8.230 nan 0.000 0.473 7 Y N 4.503 124.819 120.300 0.025 0.000 2.605 7 Y HA 0.675 5.225 4.550 -0.000 0.000 0.343 7 Y C -0.251 175.666 175.900 0.030 0.000 1.036 7 Y CA -0.881 57.232 58.100 0.023 0.000 1.065 7 Y CB 1.603 40.074 38.460 0.019 0.000 1.288 7 Y HN 0.556 nan 8.280 nan 0.000 0.481 8 R N 2.779 123.342 120.500 0.104 0.000 2.604 8 R HA 0.681 5.021 4.340 -0.000 0.000 0.281 8 R C -2.402 173.946 176.300 0.079 0.000 1.020 8 R CA -0.735 55.417 56.100 0.088 0.000 0.899 8 R CB 1.638 31.969 30.300 0.052 0.000 1.205 8 R HN 0.798 nan 8.270 nan 0.000 0.450 9 L N 5.853 127.118 121.223 0.070 0.000 2.385 9 L HA 0.620 4.960 4.340 -0.000 0.000 0.273 9 L C -1.430 175.463 176.870 0.038 0.000 0.990 9 L CA -0.717 54.139 54.840 0.027 0.000 0.821 9 L CB 1.711 43.750 42.059 -0.033 0.000 1.279 9 L HN 0.653 nan 8.230 nan 0.000 0.412 10 I N 5.178 125.761 120.570 0.023 0.000 2.406 10 I HA 0.440 4.610 4.170 -0.000 0.000 0.290 10 I C -1.132 175.032 176.117 0.079 0.000 0.999 10 I CA -0.653 60.656 61.300 0.015 0.000 1.124 10 I CB 1.607 39.599 38.000 -0.012 0.000 1.289 10 I HN 0.570 nan 8.210 nan 0.000 0.441 11 Y N 3.804 124.112 120.300 0.013 0.000 2.615 11 Y HA 0.820 5.370 4.550 -0.000 0.000 0.341 11 Y C -0.701 175.257 175.900 0.097 0.000 1.089 11 Y CA -1.084 57.049 58.100 0.055 0.000 1.049 11 Y CB 1.500 40.043 38.460 0.138 0.000 1.296 11 Y HN 0.538 nan 8.280 nan 0.000 0.470 12 S N 1.231 117.056 115.700 0.208 0.000 2.600 12 S HA 0.937 5.406 4.470 -0.000 0.000 0.300 12 S C -1.079 173.715 174.600 0.323 0.000 1.087 12 S CA -0.516 57.768 58.200 0.140 0.000 0.965 12 S CB 1.832 65.075 63.200 0.071 0.000 1.089 12 S HN 0.869 nan 8.310 nan 0.000 0.496 13 S N 0.579 116.456 115.700 0.294 0.000 2.625 13 S HA 0.516 4.986 4.470 -0.000 0.000 0.271 13 S C -1.787 172.917 174.600 0.173 0.000 1.161 13 S CA -0.866 57.485 58.200 0.252 0.000 0.820 13 S CB 1.711 65.170 63.200 0.431 0.000 1.137 13 S HN 0.739 nan 8.310 nan 0.000 0.470 14 Q N 1.416 121.186 119.800 -0.050 0.000 2.340 14 Q HA 0.456 4.796 4.340 -0.000 0.000 0.259 14 Q C 0.212 176.209 176.000 -0.004 0.000 0.964 14 Q CA -0.319 55.393 55.803 -0.152 0.000 0.900 14 Q CB 1.186 29.638 28.738 -0.477 0.000 1.228 14 Q HN 0.835 nan 8.270 nan 0.000 0.449 15 G N 2.298 111.227 108.800 0.215 0.000 2.467 15 G HA2 0.411 4.371 3.960 -0.000 0.000 0.257 15 G HA3 0.411 4.371 3.960 -0.000 0.000 0.257 15 G C 0.414 175.459 174.900 0.242 0.000 1.227 15 G CA -0.638 44.685 45.100 0.370 0.000 0.835 15 G HN 0.704 nan 8.290 nan 0.000 0.556 16 I N 0.598 121.330 120.570 0.271 0.000 2.815 16 I HA 0.150 4.320 4.170 -0.000 0.000 0.291 16 I C -1.638 174.573 176.117 0.157 0.000 1.209 16 I CA -1.404 60.030 61.300 0.223 0.000 1.431 16 I CB 0.607 38.716 38.000 0.182 0.000 1.351 16 I HN 0.207 nan 8.210 nan 0.000 0.585 17 P HA -0.122 nan 4.420 nan 0.000 0.220 17 P C 0.022 177.367 177.300 0.075 0.000 1.144 17 P CA 1.457 64.612 63.100 0.092 0.000 0.800 17 P CB -0.170 31.573 31.700 0.072 0.000 0.772 18 N N -1.201 117.541 118.700 0.071 0.000 2.321 18 N HA 0.131 4.871 4.740 -0.000 0.000 0.242 18 N C -0.218 175.317 175.510 0.042 0.000 1.141 18 N CA -0.093 52.987 53.050 0.050 0.000 0.864 18 N CB -0.374 38.136 38.487 0.039 0.000 1.100 18 N HN 0.108 nan 8.380 nan 0.000 0.510 19 L N 1.076 122.329 121.223 0.049 0.000 2.410 19 L HA 0.114 4.454 4.340 -0.000 0.000 0.273 19 L C 0.499 177.363 176.870 -0.009 0.000 1.144 19 L CA -0.005 54.836 54.840 0.002 0.000 0.863 19 L CB 0.500 42.521 42.059 -0.063 0.000 1.140 19 L HN 0.201 nan 8.230 nan 0.000 0.463 20 Q N 4.373 124.158 119.800 -0.025 0.000 2.180 20 Q HA 0.291 4.631 4.340 -0.000 0.000 0.241 20 Q C -1.566 174.410 176.000 -0.040 0.000 0.970 20 Q CA -1.866 53.928 55.803 -0.017 0.000 0.919 20 Q CB 0.912 29.645 28.738 -0.009 0.000 1.222 20 Q HN 0.302 nan 8.270 nan 0.000 0.482 21 P HA -0.115 nan 4.420 nan 0.000 0.220 21 P C 1.019 178.300 177.300 -0.032 0.000 1.148 21 P CA 1.044 64.131 63.100 -0.022 0.000 0.803 21 P CB 0.482 32.182 31.700 -0.000 0.000 0.782 22 Q N -0.329 119.455 119.800 -0.027 0.000 2.224 22 Q HA -0.136 4.204 4.340 -0.000 0.000 0.203 22 Q C 1.558 177.534 176.000 -0.039 0.000 0.970 22 Q CA 1.242 57.029 55.803 -0.027 0.000 0.865 22 Q CB -0.687 28.040 28.738 -0.019 0.000 0.922 22 Q HN 0.380 nan 8.270 nan 0.000 0.445 23 D N 0.034 120.405 120.400 -0.049 0.000 2.117 23 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 23 D C 2.146 178.402 176.300 -0.073 0.000 0.982 23 D CA 1.276 55.241 54.000 -0.058 0.000 0.828 23 D CB -0.128 40.636 40.800 -0.059 0.000 0.967 23 D HN 0.242 nan 8.370 nan 0.000 0.464 24 L N 1.450 122.620 121.223 -0.089 0.000 2.093 24 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 24 L C 2.801 179.636 176.870 -0.058 0.000 1.085 24 L CA 2.611 57.405 54.840 -0.077 0.000 0.755 24 L CB -2.023 39.983 42.059 -0.090 0.000 0.904 24 L HN 0.261 nan 8.230 nan 0.000 0.435 25 K N -0.417 119.953 120.400 -0.050 0.000 2.063 25 K HA -0.269 4.051 4.320 -0.000 0.000 0.208 25 K C 2.014 178.586 176.600 -0.047 0.000 1.048 25 K CA 1.791 58.053 56.287 -0.043 0.000 0.928 25 K CB -1.289 31.191 32.500 -0.033 0.000 0.713 25 K HN 0.739 nan 8.250 nan 0.000 0.442 26 D N 0.361 120.731 120.400 -0.049 0.000 2.084 26 D HA -0.069 4.571 4.640 -0.000 0.000 0.194 26 D C 1.899 178.159 176.300 -0.066 0.000 0.990 26 D CA 1.296 55.265 54.000 -0.052 0.000 0.826 26 D CB -0.221 40.549 40.800 -0.050 0.000 0.971 26 D HN 0.494 nan 8.370 nan 0.000 0.453 27 I N 0.611 121.129 120.570 -0.087 0.000 2.163 27 I HA -0.236 3.934 4.170 -0.000 0.000 0.243 27 I C 2.546 178.608 176.117 -0.093 0.000 1.085 27 I CA 0.669 61.898 61.300 -0.118 0.000 1.347 27 I CB -0.139 37.755 38.000 -0.177 0.000 1.044 27 I HN 0.068 nan 8.210 nan 0.000 0.408 28 L N 0.897 122.075 121.223 -0.075 0.000 2.046 28 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 28 L C 3.042 179.882 176.870 -0.050 0.000 1.077 28 L CA 2.317 57.118 54.840 -0.064 0.000 0.747 28 L CB -0.765 41.256 42.059 -0.064 0.000 0.896 28 L HN 0.377 nan 8.230 nan 0.000 0.432 29 E N -0.567 119.606 120.200 -0.045 0.000 2.077 29 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 29 E C 2.074 178.656 176.600 -0.031 0.000 0.989 29 E CA 1.725 58.105 56.400 -0.034 0.000 0.800 29 E CB -0.903 28.779 29.700 -0.031 0.000 0.746 29 E HN 0.613 nan 8.360 nan 0.000 0.452 30 S N 0.903 116.579 115.700 -0.040 0.000 2.355 30 S HA -0.169 4.301 4.470 -0.000 0.000 0.222 30 S C 2.559 177.140 174.600 -0.031 0.000 1.031 30 S CA 1.747 59.925 58.200 -0.038 0.000 0.993 30 S CB -0.244 62.924 63.200 -0.052 0.000 0.859 30 S HN 0.802 nan 8.310 nan 0.000 0.453 31 S N 1.930 117.608 115.700 -0.037 0.000 2.383 31 S HA -0.112 4.358 4.470 -0.000 0.000 0.227 31 S C 1.764 176.362 174.600 -0.003 0.000 1.026 31 S CA 0.733 58.920 58.200 -0.022 0.000 0.981 31 S CB -0.536 62.646 63.200 -0.030 0.000 0.818 31 S HN 0.505 nan 8.310 nan 0.000 0.472 32 Q N 0.419 120.215 119.800 -0.006 0.000 2.291 32 Q HA 0.067 4.407 4.340 -0.000 0.000 0.205 32 Q C 2.388 178.394 176.000 0.010 0.000 0.970 32 Q CA 0.742 56.550 55.803 0.008 0.000 0.876 32 Q CB -0.105 28.633 28.738 -0.000 0.000 0.935 32 Q HN 0.591 nan 8.270 nan 0.000 0.455 33 R N 0.221 120.721 120.500 0.001 0.000 2.090 33 R HA -0.014 4.326 4.340 -0.000 0.000 0.219 33 R C 1.535 177.838 176.300 0.005 0.000 1.100 33 R CA 0.803 56.904 56.100 0.002 0.000 0.991 33 R CB 0.315 30.613 30.300 -0.005 0.000 0.893 33 R HN 0.226 nan 8.270 nan 0.000 0.443 34 N N 0.594 119.296 118.700 0.002 0.000 2.251 34 N HA -0.071 4.669 4.740 -0.000 0.000 0.181 34 N C 1.240 176.759 175.510 0.015 0.000 1.019 34 N CA 0.840 53.893 53.050 0.005 0.000 0.862 34 N CB -0.400 38.085 38.487 -0.003 0.000 0.992 34 N HN 0.155 nan 8.380 nan 0.000 0.429 35 N N 1.400 120.112 118.700 0.020 0.000 2.104 35 N HA -0.064 4.676 4.740 -0.000 0.000 0.190 35 N C -1.050 174.482 175.510 0.038 0.000 1.024 35 N CA 1.053 54.123 53.050 0.033 0.000 0.853 35 N CB -1.452 37.060 38.487 0.042 0.000 1.008 35 N HN 0.269 nan 8.380 nan 0.000 0.424 36 P HA -0.078 nan 4.420 nan 0.000 0.215 36 P C 1.090 178.408 177.300 0.030 0.000 1.157 36 P CA 1.724 64.847 63.100 0.038 0.000 0.868 36 P CB -0.122 31.599 31.700 0.036 0.000 0.788 37 A N -0.419 122.415 122.820 0.024 0.000 1.978 37 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 37 A C 1.853 179.450 177.584 0.021 0.000 1.170 37 A CA 1.689 53.738 52.037 0.020 0.000 0.636 37 A CB -1.223 17.786 19.000 0.015 0.000 0.810 37 A HN 0.168 nan 8.150 nan 0.000 0.448 38 N N -0.677 118.038 118.700 0.025 0.000 2.270 38 N HA 0.159 4.899 4.740 -0.000 0.000 0.198 38 N C 0.995 176.526 175.510 0.034 0.000 1.117 38 N CA 0.840 53.906 53.050 0.027 0.000 0.845 38 N CB 0.267 38.771 38.487 0.027 0.000 0.980 38 N HN 0.572 nan 8.380 nan 0.000 0.486 39 G N 1.199 110.021 108.800 0.036 0.000 2.283 39 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.280 39 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.280 39 G C -0.068 174.864 174.900 0.053 0.000 1.029 39 G CA -0.087 45.038 45.100 0.042 0.000 0.840 39 G HN 0.228 nan 8.290 nan 0.000 0.505 40 I N 1.518 122.122 120.570 0.056 0.000 2.365 40 I HA 0.463 4.633 4.170 -0.000 0.000 0.291 40 I C 1.033 177.198 176.117 0.079 0.000 1.004 40 I CA 0.193 61.533 61.300 0.066 0.000 1.311 40 I CB 0.890 38.926 38.000 0.061 0.000 1.401 40 I HN 0.340 nan 8.210 nan 0.000 0.491 41 T N 1.842 116.451 114.554 0.092 0.000 2.907 41 T HA 0.958 5.308 4.350 -0.000 0.000 0.290 41 T C -0.038 174.728 174.700 0.110 0.000 1.066 41 T CA -0.478 61.695 62.100 0.122 0.000 1.012 41 T CB 2.740 71.688 68.868 0.134 0.000 1.184 41 T HN 0.964 nan 8.240 nan 0.000 0.522 42 G N -0.170 108.713 108.800 0.137 0.000 2.398 42 G HA2 0.443 4.402 3.960 -0.000 0.000 0.251 42 G HA3 0.443 4.402 3.960 -0.000 0.000 0.251 42 G C -2.425 172.476 174.900 0.003 0.000 1.277 42 G CA -0.249 44.830 45.100 -0.035 0.000 0.927 42 G HN 1.272 nan 8.290 nan 0.000 0.477 43 L N -0.671 120.432 121.223 -0.201 0.000 2.513 43 L HA 0.898 5.238 4.340 -0.000 0.000 0.261 43 L C -1.799 174.991 176.870 -0.134 0.000 0.945 43 L CA -0.702 54.074 54.840 -0.106 0.000 0.848 43 L CB 1.974 43.966 42.059 -0.112 0.000 1.334 43 L HN 1.053 nan 8.230 nan 0.000 0.407 44 L N 4.456 125.632 121.223 -0.078 0.000 2.362 44 L HA 0.801 5.141 4.340 -0.000 0.000 0.275 44 L C -1.283 175.596 176.870 0.016 0.000 0.998 44 L CA 0.082 54.902 54.840 -0.033 0.000 0.820 44 L CB 1.619 43.669 42.059 -0.015 0.000 1.270 44 L HN 0.781 nan 8.230 nan 0.000 0.415 45 C N 3.914 123.262 119.300 0.079 0.000 2.417 45 C HA 0.504 4.964 4.460 -0.000 0.000 0.324 45 C C -0.990 174.117 174.990 0.196 0.000 1.240 45 C CA -0.697 58.389 59.018 0.113 0.000 1.632 45 C CB 1.008 28.832 27.740 0.140 0.000 2.241 45 C HN 0.708 nan 8.230 nan 0.000 0.499 46 Y N 2.149 122.438 120.300 -0.018 0.000 2.345 46 Y HA 0.531 5.081 4.550 -0.000 0.000 0.331 46 Y C 0.036 175.840 175.900 -0.161 0.000 0.959 46 Y CA -0.168 57.819 58.100 -0.189 0.000 1.204 46 Y CB 1.159 39.471 38.460 -0.246 0.000 1.135 46 Y HN 0.617 nan 8.280 nan 0.000 0.477 47 S N 6.437 121.796 115.700 -0.568 0.000 2.601 47 S HA 0.412 4.882 4.470 -0.000 0.000 0.312 47 S C -0.910 173.243 174.600 -0.746 0.000 1.107 47 S CA -0.840 57.047 58.200 -0.522 0.000 1.129 47 S CB -0.254 62.785 63.200 -0.270 0.000 0.982 47 S HN 0.647 nan 8.310 nan 0.000 0.469 48 K N 4.824 124.681 120.400 -0.905 0.000 2.477 48 K HA 0.033 4.353 4.320 -0.000 0.000 0.275 48 K C -1.565 174.802 176.600 -0.387 0.000 1.054 48 K CA -0.277 55.569 56.287 -0.735 0.000 1.135 48 K CB 0.200 32.474 32.500 -0.377 0.000 0.854 48 K HN 0.412 nan 8.250 nan 0.000 0.484 49 P HA 0.141 nan 4.420 nan 0.000 0.268 49 P C -0.771 176.367 177.300 -0.270 0.000 1.329 49 P CA -0.081 62.874 63.100 -0.241 0.000 0.899 49 P CB 0.764 32.426 31.700 -0.065 0.000 1.378 50 A N 0.072 122.666 122.820 -0.377 0.000 2.295 50 A HA 0.652 4.972 4.320 -0.000 0.000 0.318 50 A C -0.690 176.733 177.584 -0.268 0.000 1.134 50 A CA -0.429 51.476 52.037 -0.221 0.000 0.827 50 A CB 0.397 nan 19.000 nan 0.000 1.136 50 A HN 0.007 nan 8.150 nan 0.000 0.493 51 F N 0.204 120.218 119.950 0.107 0.000 2.425 51 F HA 0.616 5.142 4.527 -0.000 0.000 0.331 51 F C -0.071 175.710 175.800 -0.032 0.000 1.085 51 F CA -0.560 57.501 58.000 0.103 0.000 1.028 51 F CB 1.977 41.069 39.000 0.154 0.000 1.177 51 F HN 0.439 nan 8.300 nan 0.000 0.487 52 L N 3.105 124.400 121.223 0.120 0.000 2.438 52 L HA 0.486 4.826 4.340 -0.000 0.000 0.270 52 L C -1.282 175.490 176.870 -0.164 0.000 0.972 52 L CA -0.144 54.653 54.840 -0.071 0.000 0.831 52 L CB 1.805 43.852 42.059 -0.020 0.000 1.273 52 L HN 0.693 nan 8.230 nan 0.000 0.405 53 Q N 2.949 122.487 119.800 -0.438 0.000 2.359 53 Q HA 0.698 5.038 4.340 -0.000 0.000 0.274 53 Q C -2.088 173.727 176.000 -0.308 0.000 1.074 53 Q CA -0.713 54.862 55.803 -0.381 0.000 0.810 53 Q CB 2.976 31.459 28.738 -0.424 0.000 1.342 53 Q HN 0.627 nan 8.270 nan 0.000 0.427 54 V N 5.194 124.960 119.914 -0.246 0.000 2.555 54 V HA 0.648 4.768 4.120 -0.000 0.000 0.302 54 V C -1.442 174.565 176.094 -0.144 0.000 1.038 54 V CA -0.502 61.665 62.300 -0.223 0.000 0.887 54 V CB 1.486 33.057 31.823 -0.419 0.000 0.991 54 V HN 0.773 nan 8.190 nan 0.000 0.434 55 L N 6.088 127.300 121.223 -0.019 0.000 2.385 55 L HA 0.691 5.031 4.340 -0.000 0.000 0.273 55 L C -0.486 176.424 176.870 0.066 0.000 0.990 55 L CA -0.450 54.417 54.840 0.045 0.000 0.821 55 L CB 2.182 44.313 42.059 0.120 0.000 1.279 55 L HN 0.626 nan 8.230 nan 0.000 0.412 56 E N 1.403 121.654 120.200 0.084 0.000 2.288 56 E HA 0.841 5.191 4.350 -0.000 0.000 0.268 56 E C -0.398 176.264 176.600 0.104 0.000 0.885 56 E CA -0.794 55.672 56.400 0.110 0.000 0.767 56 E CB 2.899 32.681 29.700 0.136 0.000 1.220 56 E HN 0.752 nan 8.360 nan 0.000 0.427 57 G N 1.296 110.164 108.800 0.112 0.000 2.341 57 G HA2 0.071 4.031 3.960 -0.000 0.000 0.293 57 G HA3 0.071 4.031 3.960 -0.000 0.000 0.293 57 G C -1.404 173.562 174.900 0.110 0.000 1.298 57 G CA -0.950 44.207 45.100 0.095 0.000 0.868 57 G HN 0.620 nan 8.290 nan 0.000 0.540 58 E N -0.877 119.370 120.200 0.079 0.000 2.398 58 E HA 0.334 4.684 4.350 -0.000 0.000 0.263 58 E C 1.423 178.036 176.600 0.022 0.000 1.046 58 E CA -0.026 56.415 56.400 0.068 0.000 0.908 58 E CB 1.418 31.142 29.700 0.041 0.000 0.963 58 E HN 0.769 nan 8.360 nan 0.000 0.431 59 C N 2.733 121.997 119.300 -0.060 0.000 2.385 59 C HA -0.219 4.241 4.460 -0.000 0.000 0.275 59 C C 2.410 177.282 174.990 -0.197 0.000 1.207 59 C CA 1.768 60.578 59.018 -0.347 0.000 1.760 59 C CB -1.101 26.201 27.740 -0.729 0.000 2.051 59 C HN 1.061 nan 8.230 nan 0.000 0.467 60 E N -0.732 119.401 120.200 -0.110 0.000 2.110 60 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 60 E C 2.166 178.758 176.600 -0.013 0.000 0.988 60 E CA 1.403 57.770 56.400 -0.056 0.000 0.804 60 E CB -0.127 29.552 29.700 -0.036 0.000 0.745 60 E HN 0.599 nan 8.360 nan 0.000 0.458 61 Q N 0.064 119.864 119.800 -0.001 0.000 2.049 61 Q HA -0.070 4.270 4.340 -0.000 0.000 0.198 61 Q C 2.255 178.282 176.000 0.044 0.000 0.971 61 Q CA 1.014 56.832 55.803 0.025 0.000 0.833 61 Q CB -0.446 28.311 28.738 0.031 0.000 0.896 61 Q HN 0.167 nan 8.270 nan 0.000 0.434 62 V N 1.244 121.185 119.914 0.044 0.000 2.324 62 V HA -0.321 3.799 4.120 -0.000 0.000 0.250 62 V C 1.647 177.792 176.094 0.085 0.000 1.060 62 V CA 2.161 64.503 62.300 0.069 0.000 1.042 62 V CB -0.673 31.199 31.823 0.081 0.000 0.650 62 V HN 0.426 nan 8.190 nan 0.000 0.450 63 N N -0.508 118.234 118.700 0.069 0.000 2.142 63 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 63 N C 2.016 177.686 175.510 0.267 0.000 1.023 63 N CA 1.118 54.276 53.050 0.181 0.000 0.852 63 N CB -0.161 38.412 38.487 0.143 0.000 0.998 63 N HN 0.431 nan 8.380 nan 0.000 0.424 64 E N 0.564 120.846 120.200 0.138 0.000 2.051 64 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 64 E C 1.516 178.170 176.600 0.090 0.000 0.991 64 E CA 1.340 57.803 56.400 0.104 0.000 0.799 64 E CB -0.211 29.519 29.700 0.050 0.000 0.748 64 E HN 0.292 nan 8.360 nan 0.000 0.449 65 T N 0.358 114.957 114.554 0.075 0.000 2.708 65 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 65 T C 1.689 176.402 174.700 0.022 0.000 1.037 65 T CA 1.539 63.667 62.100 0.047 0.000 1.146 65 T CB -0.660 68.243 68.868 0.059 0.000 0.865 65 T HN 0.329 nan 8.240 nan 0.000 0.435 66 Y N 1.531 121.782 120.300 -0.082 0.000 2.128 66 Y HA -0.251 4.299 4.550 -0.000 0.000 0.284 66 Y C 2.623 178.364 175.900 -0.264 0.000 1.154 66 Y CA 1.673 59.639 58.100 -0.222 0.000 1.149 66 Y CB -0.338 37.934 38.460 -0.314 0.000 0.976 66 Y HN 0.354 nan 8.280 nan 0.000 0.505 67 H N -0.263 118.737 119.070 -0.118 0.000 2.491 67 H HA -0.076 4.480 4.556 -0.000 0.000 0.290 67 H C 2.316 177.527 175.328 -0.195 0.000 1.050 67 H CA 1.472 57.411 56.048 -0.182 0.000 1.309 67 H CB -0.134 29.617 29.762 -0.019 0.000 1.392 67 H HN 0.398 nan 8.280 nan 0.000 0.554 68 R N 0.905 121.377 120.500 -0.048 0.000 2.075 68 R HA -0.056 4.283 4.340 -0.000 0.000 0.232 68 R C 2.293 178.518 176.300 -0.125 0.000 1.126 68 R CA 0.840 56.902 56.100 -0.065 0.000 0.963 68 R CB -0.137 30.142 30.300 -0.034 0.000 0.858 68 R HN 0.154 nan 8.270 nan 0.000 0.435 69 I N 1.081 121.531 120.570 -0.201 0.000 2.208 69 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 69 I C 2.424 178.442 176.117 -0.165 0.000 1.097 69 I CA 1.496 62.673 61.300 -0.206 0.000 1.363 69 I CB -0.375 37.466 38.000 -0.265 0.000 1.051 69 I HN 0.205 nan 8.210 nan 0.000 0.413 70 V N 0.493 120.149 119.914 -0.430 0.000 2.407 70 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 70 V C 1.593 177.584 176.094 -0.171 0.000 1.055 70 V CA 1.425 63.489 62.300 -0.393 0.000 1.049 70 V CB -1.239 30.282 31.823 -0.503 0.000 0.662 70 V HN 0.693 nan 8.190 nan 0.000 0.455 71 Q N 1.104 120.834 119.800 -0.117 0.000 3.170 71 Q HA 0.317 4.657 4.340 -0.000 0.000 0.346 71 Q C -0.302 175.684 176.000 -0.023 0.000 1.333 71 Q CA -0.030 55.742 55.803 -0.053 0.000 0.958 71 Q CB -0.274 28.439 28.738 -0.042 0.000 1.600 71 Q HN 0.686 nan 8.270 nan 0.000 0.482 72 D N 0.587 121.004 120.400 0.028 0.000 2.498 72 D HA 0.173 4.813 4.640 -0.000 0.000 0.247 72 D C 0.232 176.604 176.300 0.120 0.000 1.070 72 D CA 0.060 54.091 54.000 0.052 0.000 0.842 72 D CB 1.744 42.543 40.800 -0.001 0.000 1.361 72 D HN 0.421 nan 8.370 nan 0.000 0.484 73 E N 2.711 122.952 120.200 0.068 0.000 2.481 73 E HA -0.045 4.305 4.350 -0.000 0.000 0.195 73 E C 1.552 178.224 176.600 0.120 0.000 1.047 73 E CA 0.558 57.008 56.400 0.084 0.000 0.867 73 E CB -0.318 nan 29.700 nan 0.000 0.858 73 E HN 0.454 nan 8.360 nan 0.000 0.513 74 R N -0.455 120.110 120.500 0.109 0.000 2.310 74 R HA 0.166 4.506 4.340 -0.000 0.000 0.202 74 R C 0.428 176.885 176.300 0.261 0.000 0.933 74 R CA 0.731 56.898 56.100 0.113 0.000 1.054 74 R CB -0.229 30.069 30.300 -0.004 0.000 0.985 74 R HN 0.860 nan 8.270 nan 0.000 0.489 75 H N -2.483 116.649 119.070 0.103 0.000 3.014 75 H HA 0.396 4.952 4.556 -0.000 0.000 0.337 75 H C -1.089 174.321 175.328 0.137 0.000 1.320 75 H CA -1.331 54.800 56.048 0.138 0.000 1.128 75 H CB 1.185 31.030 29.762 0.140 0.000 1.862 75 H HN 0.103 nan 8.280 nan 0.000 0.536 76 H N -1.716 117.354 119.070 0.000 0.000 2.942 76 H HA 0.549 5.105 4.556 -0.000 0.000 0.316 76 H C -0.653 174.627 175.328 -0.080 0.000 1.323 76 H CA -0.718 55.270 56.048 -0.099 0.000 1.144 76 H CB 1.052 30.807 29.762 -0.012 0.000 1.866 76 H HN 0.737 nan 8.280 nan 0.000 0.545 77 S N 1.005 116.772 115.700 0.113 0.000 3.524 77 S HA -0.120 4.350 4.470 -0.000 0.000 0.377 77 S C -2.474 172.124 174.600 -0.004 0.000 0.949 77 S CA 0.419 58.668 58.200 0.081 0.000 1.264 77 S CB -1.976 61.328 63.200 0.172 0.000 0.918 77 S HN 0.788 nan 8.310 nan 0.000 0.517 78 P HA 0.196 nan 4.420 nan 0.000 0.271 78 P C -0.523 176.839 177.300 0.103 0.000 1.216 78 P CA 0.108 63.215 63.100 0.011 0.000 0.771 78 P CB 0.558 32.185 31.700 -0.121 0.000 0.864 79 Q N 3.020 122.925 119.800 0.175 0.000 2.347 79 Q HA 0.367 4.707 4.340 -0.000 0.000 0.265 79 Q C 0.056 176.157 176.000 0.169 0.000 1.024 79 Q CA -0.727 55.158 55.803 0.137 0.000 0.731 79 Q CB 2.080 30.880 28.738 0.103 0.000 1.245 79 Q HN 0.609 nan 8.270 nan 0.000 0.472 80 I N 1.698 122.331 120.570 0.105 0.000 2.471 80 I HA 0.121 4.291 4.170 -0.000 0.000 0.286 80 I C 0.130 176.270 176.117 0.037 0.000 1.079 80 I CA 0.132 61.457 61.300 0.042 0.000 1.398 80 I CB 0.548 38.456 38.000 -0.154 0.000 1.403 80 I HN 0.633 nan 8.210 nan 0.000 0.530 81 I N 5.418 126.014 120.570 0.043 0.000 2.927 81 I HA 0.219 4.389 4.170 -0.000 0.000 0.268 81 I C 0.690 176.814 176.117 0.012 0.000 1.153 81 I CA 0.445 61.763 61.300 0.029 0.000 1.459 81 I CB 0.188 38.206 38.000 0.029 0.000 1.149 81 I HN 0.734 nan 8.210 nan 0.000 0.443 82 E N -0.192 120.009 120.200 0.002 0.000 2.354 82 E HA 0.301 4.651 4.350 -0.000 0.000 0.283 82 E C -1.910 174.682 176.600 -0.014 0.000 0.938 82 E CA -0.670 55.727 56.400 -0.005 0.000 0.777 82 E CB 2.449 32.148 29.700 -0.002 0.000 1.222 82 E HN 0.069 nan 8.360 nan 0.000 0.423 83 C N 6.729 126.025 119.300 -0.007 0.000 2.505 83 C HA 0.854 5.313 4.460 -0.000 0.000 0.342 83 C C -1.203 173.795 174.990 0.013 0.000 1.121 83 C CA -0.295 58.739 59.018 0.028 0.000 1.306 83 C CB -0.009 27.754 27.740 0.038 0.000 1.897 83 C HN 0.795 nan 8.230 nan 0.000 0.446 84 M N 5.459 124.987 119.600 -0.121 0.000 2.603 84 M HA 0.661 5.141 4.480 -0.000 0.000 0.275 84 M C -3.121 172.658 176.300 -0.867 0.000 1.226 84 M CA -1.501 53.580 55.300 -0.365 0.000 0.870 84 M CB 1.569 34.054 32.600 -0.192 0.000 1.716 84 M HN 0.197 nan 8.290 nan 0.000 0.482 85 P HA 0.375 nan 4.420 nan 0.000 0.269 85 P C -1.111 175.981 177.300 -0.347 0.000 1.215 85 P CA -0.170 62.438 63.100 -0.820 0.000 0.780 85 P CB 0.324 31.761 31.700 -0.439 0.000 0.898 86 I N -1.468 118.984 120.570 -0.197 0.000 2.828 86 I HA 0.540 4.710 4.170 -0.000 0.000 0.302 86 I C 0.884 176.972 176.117 -0.049 0.000 1.101 86 I CA -1.215 60.029 61.300 -0.094 0.000 1.031 86 I CB 2.495 40.465 38.000 -0.049 0.000 1.231 86 I HN -0.004 nan 8.210 nan 0.000 0.427 87 R N 2.212 122.690 120.500 -0.037 0.000 2.093 87 R HA 0.111 4.451 4.340 -0.000 0.000 0.224 87 R C 0.192 176.482 176.300 -0.016 0.000 1.101 87 R CA 0.976 57.062 56.100 -0.024 0.000 0.979 87 R CB -0.553 29.732 30.300 -0.026 0.000 0.877 87 R HN 0.827 nan 8.270 nan 0.000 0.441 88 R N -0.957 119.532 120.500 -0.017 0.000 2.712 88 R HA 0.423 4.763 4.340 -0.000 0.000 0.272 88 R C -0.983 175.310 176.300 -0.012 0.000 1.032 88 R CA -0.882 55.209 56.100 -0.015 0.000 0.874 88 R CB 1.299 31.582 30.300 -0.027 0.000 1.256 88 R HN -0.233 nan 8.270 nan 0.000 0.468 89 R N 0.611 121.107 120.500 -0.007 0.000 2.615 89 R HA 0.199 4.539 4.340 -0.000 0.000 0.270 89 R C -0.177 176.083 176.300 -0.066 0.000 1.081 89 R CA -0.117 55.986 56.100 0.006 0.000 1.154 89 R CB 0.454 30.767 30.300 0.022 0.000 1.063 89 R HN 0.739 nan 8.270 nan 0.000 0.519 90 N N -0.348 118.295 118.700 -0.096 0.000 2.239 90 N HA 0.108 4.848 4.740 -0.000 0.000 0.208 90 N C -0.399 174.713 175.510 -0.663 0.000 1.200 90 N CA 0.080 52.889 53.050 -0.401 0.000 0.895 90 N CB 0.600 38.753 38.487 -0.555 0.000 1.085 90 N HN 0.366 nan 8.380 nan 0.000 0.500 91 F N 1.273 121.153 119.950 -0.117 0.000 2.791 91 F HA 0.240 4.767 4.527 -0.000 0.000 0.308 91 F C 1.589 177.286 175.800 -0.170 0.000 1.138 91 F CA -0.475 57.423 58.000 -0.170 0.000 1.294 91 F CB 0.327 39.311 39.000 -0.026 0.000 0.975 91 F HN 0.010 nan 8.300 nan 0.000 0.512 92 E N 0.823 120.987 120.200 -0.061 0.000 2.265 92 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 92 E C 1.861 178.413 176.600 -0.079 0.000 0.996 92 E CA 1.691 58.068 56.400 -0.040 0.000 0.832 92 E CB -0.724 28.945 29.700 -0.053 0.000 0.756 92 E HN 0.439 nan 8.360 nan 0.000 0.491 93 V N -2.850 116.919 119.914 -0.242 0.000 3.041 93 V HA 0.054 4.174 4.120 -0.000 0.000 0.260 93 V C 0.486 176.529 176.094 -0.084 0.000 1.105 93 V CA 0.217 62.357 62.300 -0.266 0.000 1.125 93 V CB -0.787 30.760 31.823 -0.461 0.000 0.730 93 V HN 0.151 nan 8.190 nan 0.000 0.479 94 W N 1.187 122.532 121.300 0.076 0.000 2.538 94 W HA 0.603 5.263 4.660 -0.000 0.000 0.322 94 W C 1.457 178.010 176.519 0.057 0.000 1.028 94 W CA -0.649 56.734 57.345 0.064 0.000 1.228 94 W CB 1.139 30.641 29.460 0.071 0.000 1.356 94 W HN 0.211 nan 8.180 nan 0.000 0.452 95 S N 2.069 117.917 115.700 0.247 0.000 2.359 95 S HA -0.108 4.362 4.470 -0.000 0.000 0.224 95 S C 0.662 175.346 174.600 0.140 0.000 1.035 95 S CA 1.290 59.580 58.200 0.151 0.000 1.018 95 S CB 0.088 63.348 63.200 0.101 0.000 0.876 95 S HN 0.440 nan 8.310 nan 0.000 0.448 96 M N -0.386 119.297 119.600 0.138 0.000 2.490 96 M HA 0.579 5.059 4.480 -0.000 0.000 0.286 96 M C -1.349 174.953 176.300 0.004 0.000 1.185 96 M CA -0.246 55.104 55.300 0.084 0.000 0.912 96 M CB 1.182 33.794 32.600 0.021 0.000 1.744 96 M HN 0.430 nan 8.290 nan 0.000 0.494 97 Q N 1.613 121.371 119.800 -0.071 0.000 2.397 97 Q HA 0.982 5.322 4.340 -0.000 0.000 0.275 97 Q C -1.507 174.363 176.000 -0.217 0.000 1.090 97 Q CA -0.513 55.113 55.803 -0.296 0.000 0.809 97 Q CB 2.173 30.463 28.738 -0.746 0.000 1.362 97 Q HN 1.640 nan 8.270 nan 0.000 0.431 98 A N 2.024 124.708 122.820 -0.227 0.000 2.319 98 A HA 0.804 5.124 4.320 -0.000 0.000 0.310 98 A C -0.918 176.550 177.584 -0.192 0.000 1.152 98 A CA -0.430 51.520 52.037 -0.146 0.000 0.783 98 A CB 0.651 19.603 19.000 -0.080 0.000 1.184 98 A HN 0.706 nan 8.150 nan 0.000 0.474 99 I N 2.557 123.019 120.570 -0.180 0.000 2.465 99 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 99 I C 0.523 176.605 176.117 -0.059 0.000 1.014 99 I CA -0.269 60.883 61.300 -0.246 0.000 1.093 99 I CB 1.619 39.337 38.000 -0.470 0.000 1.267 99 I HN 0.713 nan 8.210 nan 0.000 0.431 100 T N 3.309 117.857 114.554 -0.010 0.000 2.767 100 T HA 0.679 5.029 4.350 -0.000 0.000 0.288 100 T C -0.333 174.399 174.700 0.052 0.000 0.963 100 T CA -0.607 61.533 62.100 0.066 0.000 1.019 100 T CB 1.233 70.164 68.868 0.106 0.000 0.923 100 T HN 0.245 nan 8.240 nan 0.000 0.468 101 V N 6.012 125.946 119.914 0.033 0.000 2.376 101 V HA 0.523 4.643 4.120 -0.000 0.000 0.287 101 V C 0.087 176.170 176.094 -0.018 0.000 1.015 101 V CA -0.791 61.543 62.300 0.057 0.000 0.834 101 V CB 0.356 32.258 31.823 0.133 0.000 1.001 101 V HN 1.135 nan 8.190 nan 0.000 0.428 102 N N 1.657 120.357 118.700 0.001 0.000 3.506 102 N HA 0.317 5.056 4.740 -0.000 0.000 0.331 102 N C 0.135 175.643 175.510 -0.004 0.000 1.631 102 N CA -0.751 52.278 53.050 -0.035 0.000 0.786 102 N CB 1.339 39.791 38.487 -0.059 0.000 2.023 102 N HN 0.224 nan 8.380 nan 0.000 0.621 103 D N -0.847 119.543 120.400 -0.016 0.000 2.348 103 D HA 0.054 4.693 4.640 -0.000 0.000 0.216 103 D C 1.462 177.768 176.300 0.011 0.000 0.970 103 D CA 0.699 54.698 54.000 -0.002 0.000 0.889 103 D CB -0.097 40.695 40.800 -0.015 0.000 0.912 103 D HN 0.501 nan 8.370 nan 0.000 0.524 104 L N -0.892 120.340 121.223 0.015 0.000 2.585 104 L HA 0.347 4.687 4.340 -0.000 0.000 0.226 104 L C 1.537 178.429 176.870 0.037 0.000 1.113 104 L CA 0.147 55.001 54.840 0.023 0.000 0.876 104 L CB -0.817 41.254 42.059 0.021 0.000 1.072 104 L HN -0.113 nan 8.230 nan 0.000 0.468 105 S N -0.195 115.534 115.700 0.049 0.000 2.587 105 S HA 0.312 4.782 4.470 -0.000 0.000 0.260 105 S C 0.889 175.525 174.600 0.061 0.000 1.353 105 S CA 0.015 58.258 58.200 0.072 0.000 0.995 105 S CB 0.307 63.566 63.200 0.099 0.000 0.912 105 S HN 0.637 nan 8.310 nan 0.000 0.568 106 T N 1.999 116.592 114.554 0.064 0.000 2.903 106 T HA 0.019 4.369 4.350 -0.000 0.000 0.314 106 T C 1.406 176.136 174.700 0.051 0.000 1.078 106 T CA -0.046 62.081 62.100 0.044 0.000 1.114 106 T CB 0.329 69.212 68.868 0.025 0.000 0.987 106 T HN 0.644 nan 8.240 nan 0.000 0.548 107 E N 1.092 121.314 120.200 0.036 0.000 2.118 107 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 107 E C 2.242 178.870 176.600 0.046 0.000 0.992 107 E CA 1.374 57.797 56.400 0.038 0.000 0.804 107 E CB -0.087 29.628 29.700 0.025 0.000 0.741 107 E HN 0.710 nan 8.360 nan 0.000 0.458 108 Q N -0.195 119.628 119.800 0.039 0.000 2.045 108 Q HA -0.197 4.143 4.340 -0.000 0.000 0.206 108 Q C 2.100 178.149 176.000 0.082 0.000 0.991 108 Q CA 2.116 57.946 55.803 0.045 0.000 0.851 108 Q CB -0.110 28.642 28.738 0.023 0.000 0.911 108 Q HN 0.246 nan 8.270 nan 0.000 0.418 109 V N 1.200 121.175 119.914 0.102 0.000 2.343 109 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 109 V C 2.284 178.489 176.094 0.185 0.000 1.051 109 V CA 2.150 64.550 62.300 0.168 0.000 1.036 109 V CB -0.497 31.442 31.823 0.195 0.000 0.654 109 V HN 0.369 nan 8.190 nan 0.000 0.451 110 K N -0.266 120.211 120.400 0.128 0.000 2.032 110 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 110 K C 2.153 178.815 176.600 0.103 0.000 1.048 110 K CA 1.989 58.341 56.287 0.108 0.000 0.927 110 K CB -0.558 31.986 32.500 0.073 0.000 0.712 110 K HN 0.465 nan 8.250 nan 0.000 0.441 111 T N 2.207 116.812 114.554 0.085 0.000 2.833 111 T HA -0.119 4.231 4.350 -0.000 0.000 0.269 111 T C 1.725 176.478 174.700 0.089 0.000 1.054 111 T CA 0.794 62.932 62.100 0.063 0.000 1.135 111 T CB -0.086 68.806 68.868 0.041 0.000 0.869 111 T HN 0.167 nan 8.240 nan 0.000 0.466 112 L N 0.959 122.279 121.223 0.161 0.000 2.027 112 L HA -0.087 4.253 4.340 -0.000 0.000 0.206 112 L C 2.514 179.619 176.870 0.392 0.000 1.074 112 L CA 1.293 56.294 54.840 0.268 0.000 0.745 112 L CB -0.413 41.839 42.059 0.322 0.000 0.898 112 L HN 0.146 nan 8.230 nan 0.000 0.433 113 V N 0.118 120.248 119.914 0.359 0.000 2.332 113 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 113 V C 2.422 178.571 176.094 0.093 0.000 1.055 113 V CA 1.837 64.236 62.300 0.165 0.000 1.038 113 V CB -0.538 31.317 31.823 0.054 0.000 0.651 113 V HN 0.402 nan 8.190 nan 0.000 0.450 114 L N 0.064 121.331 121.223 0.073 0.000 2.141 114 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 114 L C 2.379 179.228 176.870 -0.035 0.000 1.094 114 L CA 1.903 56.749 54.840 0.011 0.000 0.763 114 L CB -0.693 41.368 42.059 0.003 0.000 0.908 114 L HN 0.236 nan 8.230 nan 0.000 0.437 115 K N -1.584 118.781 120.400 -0.057 0.000 2.147 115 K HA -0.194 4.126 4.320 -0.000 0.000 0.205 115 K C 1.093 177.471 176.600 -0.370 0.000 1.049 115 K CA 1.728 57.865 56.287 -0.249 0.000 0.936 115 K CB -0.109 32.171 32.500 -0.367 0.000 0.722 115 K HN 0.455 nan 8.250 nan 0.000 0.446 116 Y N -0.546 119.784 120.300 0.050 0.000 2.481 116 Y HA 0.135 4.684 4.550 -0.000 0.000 0.247 116 Y C 0.327 176.217 175.900 -0.016 0.000 1.151 116 Y CA -0.497 57.626 58.100 0.038 0.000 1.238 116 Y CB 1.063 39.582 38.460 0.098 0.000 1.179 116 Y HN 0.029 nan 8.280 nan 0.000 0.524 117 S N -2.375 113.363 115.700 0.063 0.000 2.752 117 S HA 0.496 4.966 4.470 -0.000 0.000 0.284 117 S C 0.873 175.443 174.600 -0.050 0.000 1.189 117 S CA -0.339 57.871 58.200 0.017 0.000 0.835 117 S CB 0.882 64.087 63.200 0.009 0.000 1.192 117 S HN 0.059 nan 8.310 nan 0.000 0.506 118 G N -0.756 108.004 108.800 -0.067 0.000 2.572 118 G HA2 0.376 4.336 3.960 -0.000 0.000 0.216 118 G HA3 0.376 4.336 3.960 -0.000 0.000 0.216 118 G C -0.251 174.258 174.900 -0.651 0.000 1.133 118 G CA 0.463 45.372 45.100 -0.319 0.000 0.791 118 G HN 0.424 nan 8.290 nan 0.000 0.538 119 F N -2.632 117.301 119.950 -0.029 0.000 2.664 119 F HA 0.393 4.920 4.527 -0.000 0.000 0.317 119 F C 1.194 176.975 175.800 -0.032 0.000 1.108 119 F CA -0.805 57.177 58.000 -0.030 0.000 0.957 119 F CB 1.221 40.199 39.000 -0.036 0.000 1.365 119 F HN -0.257 nan 8.300 nan 0.000 0.475 120 T N -0.560 114.120 114.554 0.209 0.000 3.035 120 T HA -0.021 4.329 4.350 -0.000 0.000 0.268 120 T C 0.640 175.381 174.700 0.069 0.000 1.109 120 T CA 1.376 63.541 62.100 0.108 0.000 1.119 120 T CB -0.398 68.525 68.868 0.092 0.000 0.900 120 T HN 0.619 nan 8.240 nan 0.000 0.503 121 T N 1.142 115.734 114.554 0.063 0.000 2.806 121 T HA 0.538 4.888 4.350 -0.000 0.000 0.290 121 T C -0.222 174.448 174.700 -0.051 0.000 0.966 121 T CA -0.935 61.153 62.100 -0.019 0.000 1.060 121 T CB 0.996 69.822 68.868 -0.071 0.000 0.927 121 T HN 0.013 nan 8.240 nan 0.000 0.485 122 L N 4.141 125.295 121.223 -0.115 0.000 2.500 122 L HA 0.352 4.692 4.340 -0.000 0.000 0.272 122 L C 0.131 176.904 176.870 -0.162 0.000 1.149 122 L CA 0.392 55.110 54.840 -0.203 0.000 0.897 122 L CB -0.237 41.654 42.059 -0.281 0.000 1.178 122 L HN 0.701 nan 8.230 nan 0.000 0.473 123 R N 5.916 126.339 120.500 -0.130 0.000 2.472 123 R HA 0.291 4.631 4.340 -0.000 0.000 0.294 123 R C -2.012 174.243 176.300 -0.075 0.000 1.243 123 R CA -1.467 54.579 56.100 -0.089 0.000 1.023 123 R CB 1.050 31.321 30.300 -0.048 0.000 1.157 123 R HN 0.444 nan 8.270 nan 0.000 0.530 124 P HA -0.104 nan 4.420 nan 0.000 0.218 124 P C 0.861 178.149 177.300 -0.020 0.000 1.149 124 P CA 1.116 64.184 63.100 -0.054 0.000 0.817 124 P CB 0.369 32.046 31.700 -0.039 0.000 0.785 125 S N -0.439 115.254 115.700 -0.011 0.000 2.440 125 S HA -0.116 4.354 4.470 -0.000 0.000 0.238 125 S C 1.850 176.456 174.600 0.011 0.000 1.010 125 S CA 1.297 59.500 58.200 0.006 0.000 0.972 125 S CB -0.758 62.445 63.200 0.006 0.000 0.774 125 S HN 0.212 nan 8.310 nan 0.000 0.501 126 A N 0.116 122.941 122.820 0.008 0.000 2.267 126 A HA 0.431 4.751 4.320 -0.000 0.000 0.213 126 A C 0.664 178.260 177.584 0.020 0.000 1.192 126 A CA 0.027 52.078 52.037 0.023 0.000 0.851 126 A CB -0.081 18.945 19.000 0.043 0.000 0.881 126 A HN 0.431 nan 8.150 nan 0.000 0.494 127 M N 1.125 120.730 119.600 0.009 0.000 2.436 127 M HA 0.360 4.840 4.480 -0.000 0.000 0.331 127 M C -0.812 175.499 176.300 0.017 0.000 1.135 127 M CA -1.001 54.306 55.300 0.013 0.000 0.987 127 M CB 1.653 34.248 32.600 -0.008 0.000 1.687 127 M HN 0.344 nan 8.290 nan 0.000 0.445 128 D N 1.746 122.162 120.400 0.027 0.000 2.387 128 D HA 0.334 4.974 4.640 -0.000 0.000 0.251 128 D C -2.264 174.048 176.300 0.020 0.000 1.141 128 D CA -1.872 52.143 54.000 0.024 0.000 0.987 128 D CB 0.187 41.004 40.800 0.029 0.000 1.116 128 D HN 0.163 nan 8.370 nan 0.000 0.491 129 P HA -0.168 nan 4.420 nan 0.000 0.216 129 P C 1.134 178.442 177.300 0.013 0.000 1.150 129 P CA 1.370 64.478 63.100 0.013 0.000 0.843 129 P CB 0.130 31.837 31.700 0.011 0.000 0.787 130 E N -0.282 119.929 120.200 0.019 0.000 2.072 130 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 130 E C 1.993 178.596 176.600 0.004 0.000 0.985 130 E CA 0.978 57.391 56.400 0.020 0.000 0.801 130 E CB -0.165 29.557 29.700 0.037 0.000 0.750 130 E HN 0.272 nan 8.360 nan 0.000 0.452 131 Q N -0.223 119.592 119.800 0.024 0.000 2.084 131 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 131 Q C 2.451 178.390 176.000 -0.101 0.000 0.978 131 Q CA 1.686 57.492 55.803 0.005 0.000 0.844 131 Q CB -0.124 28.679 28.738 0.108 0.000 0.898 131 Q HN 0.390 nan 8.270 nan 0.000 0.426 132 C N 0.212 119.496 119.300 -0.026 0.000 2.413 132 C HA -0.162 4.297 4.460 -0.000 0.000 0.277 132 C C 2.585 177.588 174.990 0.022 0.000 1.228 132 C CA 0.615 59.637 59.018 0.007 0.000 1.731 132 C CB -1.027 26.718 27.740 0.008 0.000 2.042 132 C HN 0.529 nan 8.230 nan 0.000 0.468 133 L N 1.896 123.122 121.223 0.006 0.000 2.012 133 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 133 L C 2.114 178.983 176.870 -0.002 0.000 1.073 133 L CA 2.028 56.895 54.840 0.044 0.000 0.748 133 L CB -0.895 41.191 42.059 0.046 0.000 0.891 133 L HN 0.329 nan 8.230 nan 0.000 0.431 134 N N -0.941 117.672 118.700 -0.146 0.000 2.188 134 N HA -0.209 4.531 4.740 -0.000 0.000 0.184 134 N C 1.847 177.095 175.510 -0.436 0.000 1.018 134 N CA 1.617 54.507 53.050 -0.266 0.000 0.858 134 N CB -0.548 37.755 38.487 -0.306 0.000 0.989 134 N HN 0.491 nan 8.380 nan 0.000 0.426 135 F N 1.845 121.332 119.950 -0.772 0.000 2.095 135 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 135 F C 2.066 177.827 175.800 -0.065 0.000 1.104 135 F CA 1.210 58.958 58.000 -0.420 0.000 1.232 135 F CB -0.270 38.578 39.000 -0.254 0.000 0.987 135 F HN -0.074 nan 8.300 nan 0.000 0.475 136 L N -0.057 121.125 121.223 -0.068 0.000 2.083 136 L HA -0.237 4.103 4.340 -0.000 0.000 0.209 136 L C 2.455 179.418 176.870 0.154 0.000 1.083 136 L CA 1.104 55.949 54.840 0.008 0.000 0.752 136 L CB -0.717 41.430 42.059 0.146 0.000 0.899 136 L HN 0.266 nan 8.230 nan 0.000 0.433 137 L N -0.621 120.672 121.223 0.115 0.000 2.056 137 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 137 L C 2.168 179.016 176.870 -0.036 0.000 1.078 137 L CA 1.075 55.904 54.840 -0.018 0.000 0.749 137 L CB -0.545 41.459 42.059 -0.092 0.000 0.901 137 L HN 0.263 nan 8.230 nan 0.000 0.433 138 D N -0.042 120.326 120.400 -0.054 0.000 2.123 138 D HA -0.149 4.491 4.640 -0.000 0.000 0.200 138 D C 2.128 178.410 176.300 -0.030 0.000 0.976 138 D CA 1.076 55.069 54.000 -0.010 0.000 0.831 138 D CB -0.027 40.829 40.800 0.092 0.000 0.974 138 D HN 0.242 nan 8.370 nan 0.000 0.469 139 I N 0.583 121.041 120.570 -0.186 0.000 2.394 139 I HA -0.220 3.950 4.170 -0.000 0.000 0.251 139 I C 2.048 178.257 176.117 0.154 0.000 1.136 139 I CA 0.813 62.049 61.300 -0.106 0.000 1.425 139 I CB 0.110 37.836 38.000 -0.457 0.000 1.079 139 I HN -0.092 nan 8.210 nan 0.000 0.425 140 A N 0.277 123.203 122.820 0.175 0.000 1.933 140 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 140 A C 2.305 180.099 177.584 0.350 0.000 1.175 140 A CA 1.593 53.879 52.037 0.415 0.000 0.628 140 A CB -0.457 18.805 19.000 0.436 0.000 0.814 140 A HN 0.369 nan 8.150 nan 0.000 0.444 141 K N -0.142 120.352 120.400 0.157 0.000 2.097 141 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 141 K C 1.740 178.409 176.600 0.115 0.000 1.050 141 K CA 1.586 57.931 56.287 0.097 0.000 0.938 141 K CB -0.381 32.137 32.500 0.031 0.000 0.718 141 K HN 0.806 nan 8.250 nan 0.000 0.442 142 I N -2.391 118.254 120.570 0.126 0.000 3.111 142 I HA -0.012 4.158 4.170 -0.000 0.000 0.272 142 I C 0.320 176.420 176.117 -0.028 0.000 1.268 142 I CA 0.336 61.662 61.300 0.043 0.000 1.467 142 I CB -0.180 37.826 38.000 0.010 0.000 1.087 142 I HN -0.120 nan 8.210 nan 0.000 0.467 143 Y N 0.000 120.360 120.300 0.099 0.000 2.660 143 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 143 Y CA 0.000 58.162 58.100 0.103 0.000 1.940 143 Y CB 0.000 38.485 38.460 0.041 0.000 1.050 143 Y HN 0.000 nan 8.280 nan 0.000 0.758