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 3g7g_1_F DATA FIRST_RESID 8 DATA SEQUENCE EMNYEEVFSI TITVDKPILI GQDDIVGRRQ LIPIISGKVS GNNFNGKVLP DATA SEQUENCE GGIDSQIVRP DGKCELSARY AIRLDDGAAI YIENNGIRTV PDEYIEAVKX DATA SEQUENCE XXFVDPNAYY FRTIPTFETY SPKYKWMMNH IFVCCASRLP ENVLLKFYKI DATA SEQUENCE S 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.610 176.600 0.017 0.000 1.382 8 E CA 0.000 56.406 56.400 0.010 0.000 0.976 8 E CB 0.000 29.701 29.700 0.002 0.000 0.812 9 M N 3.331 122.947 119.600 0.027 0.000 2.292 9 M HA 0.272 4.752 4.480 -0.000 0.000 0.342 9 M C -0.701 175.633 176.300 0.058 0.000 1.538 9 M CA 0.325 55.654 55.300 0.049 0.000 1.163 9 M CB -0.289 32.344 32.600 0.056 0.000 1.823 9 M HN 0.358 nan 8.290 nan 0.000 0.462 10 N N 3.609 122.344 118.700 0.058 0.000 2.469 10 N HA 0.720 5.460 4.740 -0.000 0.000 0.286 10 N C -2.004 173.574 175.510 0.114 0.000 1.275 10 N CA -0.440 52.619 53.050 0.016 0.000 0.790 10 N CB 1.266 39.728 38.487 -0.042 0.000 1.446 10 N HN 0.578 nan 8.380 nan 0.000 0.501 11 Y N -1.706 118.589 120.300 -0.008 0.000 2.592 11 Y HA 0.592 5.142 4.550 -0.000 0.000 0.334 11 Y C -1.699 174.229 175.900 0.046 0.000 1.136 11 Y CA -0.906 57.204 58.100 0.016 0.000 1.042 11 Y CB 1.110 39.583 38.460 0.020 0.000 1.325 11 Y HN 0.221 nan 8.280 nan 0.000 0.457 12 E N 1.938 122.286 120.200 0.247 0.000 2.199 12 E HA 0.168 4.518 4.350 -0.000 0.000 0.265 12 E C -1.412 175.353 176.600 0.276 0.000 0.882 12 E CA -0.824 55.672 56.400 0.160 0.000 0.759 12 E CB 2.603 32.305 29.700 0.003 0.000 1.148 12 E HN 0.834 nan 8.360 nan 0.000 0.412 13 E N 2.468 122.821 120.200 0.255 0.000 2.299 13 E HA 0.079 4.429 4.350 -0.000 0.000 0.272 13 E C 0.870 177.443 176.600 -0.046 0.000 1.043 13 E CA -0.139 56.231 56.400 -0.049 0.000 0.895 13 E CB 0.707 30.324 29.700 -0.139 0.000 1.011 13 E HN 0.386 nan 8.360 nan 0.000 0.432 14 V N 2.962 122.834 119.914 -0.069 0.000 2.672 14 V HA 0.289 4.409 4.120 -0.000 0.000 0.242 14 V C 0.318 176.453 176.094 0.069 0.000 1.059 14 V CA 0.533 62.858 62.300 0.042 0.000 1.081 14 V CB -0.710 31.254 31.823 0.234 0.000 0.752 14 V HN 0.586 nan 8.190 nan 0.000 0.472 15 F N -2.113 117.730 119.950 -0.179 0.000 2.807 15 F HA 0.829 5.356 4.527 -0.000 0.000 0.316 15 F C -0.991 174.829 175.800 0.034 0.000 1.162 15 F CA -0.811 57.119 58.000 -0.117 0.000 0.910 15 F CB 0.845 39.688 39.000 -0.262 0.000 1.314 15 F HN -0.174 nan 8.300 nan 0.000 0.454 16 S N 0.910 116.745 115.700 0.225 0.000 2.599 16 S HA 0.854 5.324 4.470 -0.000 0.000 0.294 16 S C -1.136 173.669 174.600 0.341 0.000 1.094 16 S CA -0.777 57.536 58.200 0.189 0.000 0.931 16 S CB 1.906 65.163 63.200 0.094 0.000 1.093 16 S HN 0.586 nan 8.310 nan 0.000 0.488 17 I N 1.521 122.272 120.570 0.302 0.000 2.533 17 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 17 I C -0.710 175.488 176.117 0.136 0.000 1.056 17 I CA -0.490 60.969 61.300 0.266 0.000 1.057 17 I CB 2.389 40.616 38.000 0.379 0.000 1.240 17 I HN 0.430 nan 8.210 nan 0.000 0.423 18 T N 6.677 121.286 114.554 0.092 0.000 2.753 18 T HA 0.542 4.892 4.350 -0.000 0.000 0.297 18 T C -0.046 174.671 174.700 0.027 0.000 0.981 18 T CA -0.224 61.902 62.100 0.044 0.000 0.956 18 T CB 0.473 69.362 68.868 0.035 0.000 0.936 18 T HN 0.268 nan 8.240 nan 0.000 0.463 19 I N 2.965 123.536 120.570 0.002 0.000 2.385 19 I HA 0.271 4.441 4.170 -0.000 0.000 0.294 19 I C 0.437 176.537 176.117 -0.028 0.000 0.988 19 I CA -0.579 60.703 61.300 -0.030 0.000 1.265 19 I CB 1.588 39.539 38.000 -0.081 0.000 1.388 19 I HN 0.477 nan 8.210 nan 0.000 0.480 20 T N 6.130 120.667 114.554 -0.029 0.000 2.767 20 T HA 0.446 4.796 4.350 -0.000 0.000 0.284 20 T C -0.198 174.483 174.700 -0.032 0.000 0.973 20 T CA -0.523 61.560 62.100 -0.028 0.000 0.996 20 T CB 1.270 70.126 68.868 -0.021 0.000 0.927 20 T HN 0.398 nan 8.240 nan 0.000 0.456 21 V N 0.574 120.470 119.914 -0.030 0.000 2.769 21 V HA 0.662 4.782 4.120 -0.000 0.000 0.312 21 V C -0.071 176.017 176.094 -0.010 0.000 1.058 21 V CA -1.103 61.186 62.300 -0.019 0.000 0.952 21 V CB 1.925 33.744 31.823 -0.005 0.000 1.019 21 V HN 0.629 nan 8.190 nan 0.000 0.445 22 D N 1.454 121.856 120.400 0.003 0.000 2.411 22 D HA 0.243 4.883 4.640 -0.000 0.000 0.251 22 D C 0.087 176.406 176.300 0.032 0.000 1.201 22 D CA -0.397 53.609 54.000 0.011 0.000 0.996 22 D CB 1.111 41.919 40.800 0.013 0.000 1.101 22 D HN 0.603 nan 8.370 nan 0.000 0.504 23 K N 0.900 121.323 120.400 0.039 0.000 2.469 23 K HA 0.100 4.420 4.320 -0.000 0.000 0.274 23 K C -2.083 174.561 176.600 0.073 0.000 0.983 23 K CA -0.886 55.445 56.287 0.072 0.000 0.974 23 K CB 0.021 32.559 32.500 0.063 0.000 0.913 23 K HN 0.287 nan 8.250 nan 0.000 0.493 24 P HA 0.081 nan 4.420 nan 0.000 0.269 24 P C -0.392 176.932 177.300 0.040 0.000 1.209 24 P CA 0.195 63.332 63.100 0.061 0.000 0.776 24 P CB 0.336 32.066 31.700 0.051 0.000 0.876 25 I N 3.048 123.636 120.570 0.028 0.000 2.287 25 I HA 0.117 4.287 4.170 -0.000 0.000 0.290 25 I C 0.355 176.481 176.117 0.014 0.000 1.069 25 I CA -0.801 60.512 61.300 0.021 0.000 1.237 25 I CB 0.298 38.311 38.000 0.020 0.000 1.418 25 I HN 0.179 nan 8.210 nan 0.000 0.481 26 L N 7.883 129.112 121.223 0.010 0.000 2.360 26 L HA 0.222 4.562 4.340 -0.000 0.000 0.276 26 L C 0.663 177.535 176.870 0.003 0.000 1.121 26 L CA 0.618 55.460 54.840 0.002 0.000 0.845 26 L CB 0.460 42.518 42.059 -0.001 0.000 1.143 26 L HN 0.444 nan 8.230 nan 0.000 0.452 27 I N 3.310 123.881 120.570 0.001 0.000 2.726 27 I HA 0.413 4.583 4.170 -0.000 0.000 0.243 27 I C 1.086 177.203 176.117 0.001 0.000 1.082 27 I CA 0.928 62.230 61.300 0.003 0.000 1.447 27 I CB -1.221 36.782 38.000 0.004 0.000 1.250 27 I HN 0.684 nan 8.210 nan 0.000 0.453 28 G N 0.156 108.954 108.800 -0.002 0.000 2.506 28 G HA2 0.477 4.437 3.960 -0.000 0.000 0.292 28 G HA3 0.477 4.437 3.960 -0.000 0.000 0.292 28 G C -1.695 173.201 174.900 -0.006 0.000 1.425 28 G CA -0.381 44.717 45.100 -0.003 0.000 0.788 28 G HN 0.130 nan 8.290 nan 0.000 0.490 29 Q N -0.263 119.533 119.800 -0.007 0.000 2.340 29 Q HA 0.550 4.890 4.340 -0.000 0.000 0.276 29 Q C -1.856 174.140 176.000 -0.007 0.000 1.048 29 Q CA -0.750 55.048 55.803 -0.009 0.000 0.832 29 Q CB 2.716 31.447 28.738 -0.012 0.000 1.373 29 Q HN 0.803 nan 8.270 nan 0.000 0.409 30 D N 0.596 120.992 120.400 -0.007 0.000 2.664 30 D HA 0.223 4.863 4.640 -0.000 0.000 0.292 30 D C -0.616 175.680 176.300 -0.006 0.000 1.214 30 D CA -0.423 53.573 54.000 -0.006 0.000 0.932 30 D CB 0.745 41.542 40.800 -0.004 0.000 1.420 30 D HN 0.394 nan 8.370 nan 0.000 0.471 31 D N -0.854 119.543 120.400 -0.006 0.000 2.325 31 D HA 0.233 4.873 4.640 -0.000 0.000 0.225 31 D C 1.010 177.307 176.300 -0.005 0.000 1.096 31 D CA 0.309 54.305 54.000 -0.006 0.000 0.844 31 D CB 0.101 40.898 40.800 -0.006 0.000 0.925 31 D HN 0.456 nan 8.370 nan 0.000 0.513 32 I N -1.912 118.655 120.570 -0.004 0.000 3.812 32 I HA -0.014 4.156 4.170 -0.000 0.000 0.292 32 I C 2.125 178.240 176.117 -0.003 0.000 1.206 32 I CA -0.046 61.252 61.300 -0.003 0.000 1.370 32 I CB -0.325 37.673 38.000 -0.002 0.000 1.328 32 I HN -0.129 nan 8.210 nan 0.000 0.453 33 V N -0.380 119.532 119.914 -0.003 0.000 2.649 33 V HA 0.641 4.761 4.120 -0.000 0.000 0.248 33 V C 1.244 177.335 176.094 -0.005 0.000 1.054 33 V CA 0.574 62.872 62.300 -0.003 0.000 1.073 33 V CB -1.334 30.488 31.823 -0.002 0.000 0.699 33 V HN 0.722 nan 8.190 nan 0.000 0.463 34 G N 0.564 109.359 108.800 -0.007 0.000 2.512 34 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.210 34 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.210 34 G C -0.323 174.570 174.900 -0.012 0.000 1.295 34 G CA -0.043 45.051 45.100 -0.010 0.000 0.934 34 G HN 0.747 nan 8.290 nan 0.000 0.554 35 R N 0.278 120.768 120.500 -0.018 0.000 2.265 35 R HA 0.640 4.980 4.340 -0.000 0.000 0.328 35 R C -0.022 176.266 176.300 -0.021 0.000 0.969 35 R CA -0.787 55.300 56.100 -0.021 0.000 0.832 35 R CB 0.874 31.155 30.300 -0.031 0.000 1.139 35 R HN 0.672 nan 8.270 nan 0.000 0.457 36 R N 3.311 123.803 120.500 -0.014 0.000 2.346 36 R HA 0.233 4.573 4.340 -0.000 0.000 0.311 36 R C -1.341 174.954 176.300 -0.009 0.000 0.983 36 R CA -0.278 55.816 56.100 -0.010 0.000 0.880 36 R CB 1.087 31.385 30.300 -0.003 0.000 1.100 36 R HN 0.751 nan 8.270 nan 0.000 0.453 37 Q N 3.946 123.741 119.800 -0.009 0.000 2.416 37 Q HA 0.457 4.797 4.340 -0.000 0.000 0.281 37 Q C -1.390 174.613 176.000 0.006 0.000 1.067 37 Q CA -1.052 54.749 55.803 -0.003 0.000 0.809 37 Q CB 1.895 30.625 28.738 -0.012 0.000 1.418 37 Q HN 0.451 nan 8.270 nan 0.000 0.411 38 L N 2.141 123.372 121.223 0.014 0.000 2.296 38 L HA 0.524 4.863 4.340 -0.000 0.000 0.286 38 L C -0.702 176.184 176.870 0.026 0.000 1.023 38 L CA -1.161 53.692 54.840 0.022 0.000 0.812 38 L CB 1.423 43.496 42.059 0.025 0.000 1.223 38 L HN 0.590 nan 8.230 nan 0.000 0.421 39 I N 4.388 124.975 120.570 0.028 0.000 2.330 39 I HA 0.336 4.506 4.170 -0.000 0.000 0.286 39 I C -2.266 173.865 176.117 0.024 0.000 1.025 39 I CA -2.651 58.668 61.300 0.031 0.000 1.197 39 I CB 0.910 38.930 38.000 0.032 0.000 1.358 39 I HN 0.214 nan 8.210 nan 0.000 0.467 40 P HA 0.257 nan 4.420 nan 0.000 0.271 40 P C -0.134 177.165 177.300 -0.001 0.000 1.220 40 P CA -0.064 63.045 63.100 0.017 0.000 0.768 40 P CB 0.698 32.409 31.700 0.018 0.000 0.848 41 I N 4.482 125.043 120.570 -0.015 0.000 2.312 41 I HA 0.114 4.284 4.170 -0.000 0.000 0.291 41 I C 1.469 177.572 176.117 -0.023 0.000 1.031 41 I CA -0.348 60.922 61.300 -0.049 0.000 1.293 41 I CB 0.792 38.721 38.000 -0.119 0.000 1.403 41 I HN 0.317 nan 8.210 nan 0.000 0.484 42 I N 3.649 124.206 120.570 -0.022 0.000 2.429 42 I HA -0.015 4.155 4.170 -0.000 0.000 0.247 42 I C 1.118 177.231 176.117 -0.008 0.000 1.099 42 I CA 1.112 62.406 61.300 -0.009 0.000 1.422 42 I CB -0.505 37.489 38.000 -0.009 0.000 1.112 42 I HN 0.702 nan 8.210 nan 0.000 0.430 43 S N -0.882 114.809 115.700 -0.015 0.000 2.672 43 S HA 0.791 5.261 4.470 -0.000 0.000 0.271 43 S C -0.477 174.116 174.600 -0.012 0.000 1.171 43 S CA -0.237 57.959 58.200 -0.007 0.000 0.817 43 S CB 2.206 65.404 63.200 -0.002 0.000 1.150 43 S HN 0.387 nan 8.310 nan 0.000 0.478 44 G N -0.131 108.672 108.800 0.005 0.000 2.596 44 G HA2 0.516 4.476 3.960 -0.000 0.000 0.296 44 G HA3 0.516 4.476 3.960 -0.000 0.000 0.296 44 G C -2.216 172.708 174.900 0.040 0.000 1.513 44 G CA -0.802 44.309 45.100 0.019 0.000 0.851 44 G HN 0.707 nan 8.290 nan 0.000 0.548 45 K N 1.218 121.651 120.400 0.055 0.000 2.413 45 K HA 0.664 4.984 4.320 -0.000 0.000 0.257 45 K C -0.723 175.938 176.600 0.101 0.000 0.946 45 K CA -0.623 55.700 56.287 0.059 0.000 0.823 45 K CB 1.994 34.522 32.500 0.046 0.000 1.109 45 K HN 0.313 nan 8.250 nan 0.000 0.427 46 V N 3.000 122.974 119.914 0.100 0.000 2.394 46 V HA 0.432 4.552 4.120 -0.000 0.000 0.282 46 V C -0.585 175.601 176.094 0.153 0.000 1.031 46 V CA -0.581 61.815 62.300 0.160 0.000 0.881 46 V CB 1.440 33.317 31.823 0.090 0.000 0.982 46 V HN 0.804 nan 8.190 nan 0.000 0.451 47 S N 2.404 118.236 115.700 0.219 0.000 2.541 47 S HA 0.960 5.430 4.470 -0.000 0.000 0.280 47 S C 0.052 174.800 174.600 0.247 0.000 1.112 47 S CA -0.335 57.976 58.200 0.185 0.000 0.925 47 S CB 2.090 65.365 63.200 0.126 0.000 1.067 47 S HN 1.326 nan 8.310 nan 0.000 0.479 48 G N 1.484 110.420 108.800 0.226 0.000 2.356 48 G HA2 0.278 4.238 3.960 -0.000 0.000 0.294 48 G HA3 0.278 4.238 3.960 -0.000 0.000 0.294 48 G C -1.869 173.149 174.900 0.196 0.000 1.423 48 G CA -0.960 44.275 45.100 0.225 0.000 0.806 48 G HN 0.610 nan 8.290 nan 0.000 0.527 49 N N 0.361 119.154 118.700 0.155 0.000 2.452 49 N HA 0.057 4.797 4.740 -0.000 0.000 0.266 49 N C 0.527 176.142 175.510 0.174 0.000 1.175 49 N CA 0.618 53.742 53.050 0.124 0.000 0.945 49 N CB -0.121 38.411 38.487 0.075 0.000 1.063 49 N HN 0.635 nan 8.380 nan 0.000 0.472 50 N N 1.902 120.690 118.700 0.146 0.000 2.725 50 N HA -0.255 4.485 4.740 -0.000 0.000 0.249 50 N C -1.266 174.395 175.510 0.252 0.000 1.103 50 N CA 0.452 53.595 53.050 0.155 0.000 0.707 50 N CB -1.194 37.372 38.487 0.132 0.000 1.043 50 N HN 0.461 nan 8.380 nan 0.000 0.553 51 F N 0.881 120.857 119.950 0.043 0.000 2.946 51 F HA 0.323 4.850 4.527 -0.000 0.000 0.375 51 F C -1.100 174.671 175.800 -0.048 0.000 1.320 51 F CA -0.622 57.368 58.000 -0.016 0.000 1.181 51 F CB 0.546 39.541 39.000 -0.009 0.000 2.051 51 F HN -0.091 nan 8.300 nan 0.000 0.622 52 N N 1.664 120.331 118.700 -0.055 0.000 2.284 52 N HA 0.829 5.569 4.740 -0.000 0.000 0.300 52 N C -0.076 175.361 175.510 -0.120 0.000 1.047 52 N CA -0.292 52.738 53.050 -0.034 0.000 0.821 52 N CB 2.333 40.822 38.487 0.004 0.000 1.337 52 N HN 0.639 nan 8.380 nan 0.000 0.482 53 G N 0.582 109.333 108.800 -0.083 0.000 2.393 53 G HA2 0.371 4.331 3.960 -0.000 0.000 0.264 53 G HA3 0.371 4.331 3.960 -0.000 0.000 0.264 53 G C -1.822 173.050 174.900 -0.047 0.000 1.221 53 G CA -0.640 44.398 45.100 -0.102 0.000 0.912 53 G HN 0.603 nan 8.290 nan 0.000 0.483 54 K N -1.301 119.070 120.400 -0.048 0.000 2.533 54 K HA 0.750 5.070 4.320 -0.000 0.000 0.272 54 K C -1.380 175.227 176.600 0.013 0.000 0.985 54 K CA -0.892 55.391 56.287 -0.006 0.000 0.876 54 K CB 2.098 34.595 32.500 -0.006 0.000 1.452 54 K HN 0.436 nan 8.250 nan 0.000 0.439 55 V N 2.555 122.497 119.914 0.045 0.000 2.583 55 V HA 0.212 4.332 4.120 -0.000 0.000 0.287 55 V C 0.340 176.472 176.094 0.063 0.000 1.051 55 V CA -0.644 61.708 62.300 0.087 0.000 1.010 55 V CB 0.838 32.711 31.823 0.082 0.000 0.988 55 V HN 0.549 nan 8.190 nan 0.000 0.478 56 L N 5.807 127.082 121.223 0.087 0.000 2.454 56 L HA 0.426 4.766 4.340 -0.000 0.000 0.256 56 L C -1.885 175.027 176.870 0.070 0.000 1.136 56 L CA -1.671 53.207 54.840 0.063 0.000 0.804 56 L CB 0.764 42.859 42.059 0.061 0.000 1.181 56 L HN 0.473 nan 8.230 nan 0.000 0.469 57 P HA 0.145 nan 4.420 nan 0.000 0.271 57 P C 0.445 177.786 177.300 0.068 0.000 1.244 57 P CA 0.205 63.333 63.100 0.046 0.000 0.793 57 P CB 0.522 32.238 31.700 0.027 0.000 0.984 58 G N -1.146 107.692 108.800 0.064 0.000 2.176 58 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.232 58 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.232 58 G C 0.530 175.496 174.900 0.110 0.000 0.986 58 G CA -0.221 44.926 45.100 0.077 0.000 0.643 58 G HN 0.889 nan 8.290 nan 0.000 0.522 59 G N 0.119 108.989 108.800 0.117 0.000 2.380 59 G HA2 0.570 4.530 3.960 -0.000 0.000 0.262 59 G HA3 0.570 4.530 3.960 -0.000 0.000 0.262 59 G C -0.258 174.694 174.900 0.088 0.000 1.243 59 G CA -0.156 45.031 45.100 0.145 0.000 0.865 59 G HN 0.491 nan 8.290 nan 0.000 0.513 60 I N 2.121 122.758 120.570 0.112 0.000 2.607 60 I HA 0.245 4.415 4.170 -0.000 0.000 0.290 60 I C -1.383 174.788 176.117 0.091 0.000 1.129 60 I CA -0.844 60.502 61.300 0.078 0.000 1.042 60 I CB 2.306 40.350 38.000 0.073 0.000 1.242 60 I HN 0.370 nan 8.210 nan 0.000 0.421 61 D N 3.913 124.349 120.400 0.059 0.000 2.329 61 D HA 0.193 4.833 4.640 -0.000 0.000 0.232 61 D C -0.368 175.959 176.300 0.046 0.000 1.088 61 D CA 0.161 54.199 54.000 0.063 0.000 0.835 61 D CB 1.440 42.271 40.800 0.051 0.000 1.078 61 D HN 0.392 nan 8.370 nan 0.000 0.495 62 S N 3.560 119.289 115.700 0.048 0.000 2.430 62 S HA 0.330 4.800 4.470 -0.000 0.000 0.289 62 S C -0.553 174.060 174.600 0.021 0.000 1.143 62 S CA -0.556 57.664 58.200 0.033 0.000 1.067 62 S CB 0.337 63.559 63.200 0.036 0.000 0.964 62 S HN 0.405 nan 8.310 nan 0.000 0.485 63 Q N 3.404 123.209 119.800 0.007 0.000 2.375 63 Q HA 0.585 4.925 4.340 -0.000 0.000 0.271 63 Q C -1.210 174.781 176.000 -0.015 0.000 1.074 63 Q CA -0.650 55.147 55.803 -0.010 0.000 0.808 63 Q CB 2.701 31.422 28.738 -0.029 0.000 1.327 63 Q HN 0.749 nan 8.270 nan 0.000 0.441 64 I N 1.516 122.076 120.570 -0.018 0.000 2.447 64 I HA 0.298 4.468 4.170 -0.000 0.000 0.287 64 I C -1.315 174.785 176.117 -0.027 0.000 1.023 64 I CA -0.880 60.409 61.300 -0.019 0.000 1.083 64 I CB 1.544 39.538 38.000 -0.008 0.000 1.245 64 I HN 0.357 nan 8.210 nan 0.000 0.434 65 V N 7.958 127.852 119.914 -0.033 0.000 2.353 65 V HA 0.432 4.552 4.120 -0.000 0.000 0.264 65 V C 0.517 176.598 176.094 -0.022 0.000 1.049 65 V CA -0.706 61.573 62.300 -0.034 0.000 0.896 65 V CB 0.414 32.209 31.823 -0.046 0.000 1.025 65 V HN 0.626 nan 8.190 nan 0.000 0.475 66 R N 5.618 126.109 120.500 -0.014 0.000 2.707 66 R HA 0.213 4.553 4.340 -0.000 0.000 0.270 66 R C -1.480 174.815 176.300 -0.008 0.000 1.083 66 R CA -2.267 53.827 56.100 -0.009 0.000 1.182 66 R CB -0.027 30.271 30.300 -0.005 0.000 1.084 66 R HN 0.307 nan 8.270 nan 0.000 0.528 67 P HA -0.155 nan 4.420 nan 0.000 0.218 67 P C 0.493 177.790 177.300 -0.005 0.000 1.148 67 P CA 1.382 64.478 63.100 -0.007 0.000 0.822 67 P CB 0.108 31.804 31.700 -0.006 0.000 0.784 68 D N -1.588 118.810 120.400 -0.003 0.000 2.378 68 D HA 0.002 4.642 4.640 -0.000 0.000 0.227 68 D C 1.437 177.738 176.300 0.003 0.000 1.012 68 D CA 0.983 54.982 54.000 -0.001 0.000 0.905 68 D CB -0.966 39.833 40.800 -0.001 0.000 0.895 68 D HN 0.261 nan 8.370 nan 0.000 0.532 69 G N 0.341 109.142 108.800 0.002 0.000 2.176 69 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.232 69 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.232 69 G C 0.161 175.067 174.900 0.010 0.000 0.986 69 G CA 0.152 45.256 45.100 0.007 0.000 0.643 69 G HN 0.654 nan 8.290 nan 0.000 0.522 70 K N 0.514 120.918 120.400 0.006 0.000 2.258 70 K HA 0.528 4.848 4.320 -0.000 0.000 0.284 70 K C 0.231 176.828 176.600 -0.006 0.000 1.051 70 K CA -0.377 55.915 56.287 0.009 0.000 0.923 70 K CB 0.661 33.169 32.500 0.013 0.000 1.046 70 K HN 0.245 nan 8.250 nan 0.000 0.474 71 C N 5.093 124.379 119.300 -0.022 0.000 2.347 71 C HA 0.294 4.754 4.460 -0.000 0.000 0.353 71 C C -0.509 174.461 174.990 -0.033 0.000 1.273 71 C CA -0.389 58.598 59.018 -0.051 0.000 1.861 71 C CB -0.597 27.072 27.740 -0.118 0.000 2.420 71 C HN 0.862 nan 8.230 nan 0.000 0.542 72 E N 4.798 124.987 120.200 -0.020 0.000 2.156 72 E HA 0.567 4.917 4.350 -0.000 0.000 0.279 72 E C -1.203 175.396 176.600 -0.002 0.000 0.965 72 E CA -0.279 56.121 56.400 -0.000 0.000 0.789 72 E CB 1.323 31.027 29.700 0.007 0.000 1.098 72 E HN 0.549 nan 8.360 nan 0.000 0.397 73 L N 1.956 123.188 121.223 0.016 0.000 2.365 73 L HA 0.471 4.811 4.340 -0.000 0.000 0.273 73 L C -0.276 176.620 176.870 0.044 0.000 1.000 73 L CA -0.470 54.387 54.840 0.029 0.000 0.819 73 L CB 2.094 44.184 42.059 0.053 0.000 1.284 73 L HN 0.332 nan 8.230 nan 0.000 0.418 74 S N 1.799 117.527 115.700 0.046 0.000 2.789 74 S HA 0.836 5.306 4.470 -0.000 0.000 0.286 74 S C -0.757 173.886 174.600 0.073 0.000 1.153 74 S CA -0.409 57.820 58.200 0.048 0.000 1.084 74 S CB 0.858 64.079 63.200 0.034 0.000 1.036 74 S HN 0.723 nan 8.310 nan 0.000 0.484 75 A N 4.819 127.703 122.820 0.107 0.000 2.312 75 A HA 0.820 5.140 4.320 -0.000 0.000 0.326 75 A C -0.213 177.467 177.584 0.159 0.000 1.172 75 A CA -0.755 51.395 52.037 0.189 0.000 0.821 75 A CB 0.733 19.924 19.000 0.320 0.000 1.166 75 A HN 0.824 nan 8.150 nan 0.000 0.493 76 R N 1.171 121.789 120.500 0.197 0.000 2.439 76 R HA 0.618 4.958 4.340 -0.000 0.000 0.310 76 R C -1.484 174.992 176.300 0.293 0.000 0.955 76 R CA -0.353 55.816 56.100 0.115 0.000 0.853 76 R CB 1.430 31.837 30.300 0.179 0.000 1.171 76 R HN 0.871 nan 8.270 nan 0.000 0.449 77 Y N -0.897 119.409 120.300 0.011 0.000 2.750 77 Y HA 0.800 5.350 4.550 -0.000 0.000 0.335 77 Y C -1.834 174.125 175.900 0.099 0.000 1.252 77 Y CA -1.453 56.700 58.100 0.090 0.000 1.064 77 Y CB 1.081 39.580 38.460 0.064 0.000 1.321 77 Y HN 0.571 nan 8.280 nan 0.000 0.451 78 A N 1.509 124.488 122.820 0.266 0.000 2.515 78 A HA 0.876 5.196 4.320 -0.000 0.000 0.296 78 A C -1.285 176.394 177.584 0.159 0.000 1.094 78 A CA -0.752 51.385 52.037 0.167 0.000 0.718 78 A CB 1.429 20.562 19.000 0.222 0.000 1.307 78 A HN 1.190 nan 8.150 nan 0.000 0.408 79 I N -1.636 118.963 120.570 0.050 0.000 2.646 79 I HA 0.847 5.017 4.170 -0.000 0.000 0.299 79 I C -0.432 175.631 176.117 -0.090 0.000 1.036 79 I CA -0.942 60.351 61.300 -0.011 0.000 1.074 79 I CB 2.093 40.055 38.000 -0.063 0.000 1.258 79 I HN 0.679 nan 8.210 nan 0.000 0.430 80 R N 4.776 125.216 120.500 -0.101 0.000 2.393 80 R HA 0.677 5.017 4.340 -0.000 0.000 0.315 80 R C -1.279 174.901 176.300 -0.200 0.000 0.952 80 R CA -0.501 55.515 56.100 -0.141 0.000 0.842 80 R CB 1.410 31.659 30.300 -0.085 0.000 1.163 80 R HN 0.747 nan 8.270 nan 0.000 0.450 81 L N 2.764 123.809 121.223 -0.297 0.000 2.439 81 L HA 0.220 4.560 4.340 -0.000 0.000 0.259 81 L C 1.092 177.842 176.870 -0.200 0.000 1.129 81 L CA -0.557 54.078 54.840 -0.341 0.000 0.803 81 L CB 1.064 42.784 42.059 -0.565 0.000 1.161 81 L HN 0.804 nan 8.230 nan 0.000 0.462 82 D N -0.602 119.701 120.400 -0.161 0.000 2.310 82 D HA -0.198 4.442 4.640 -0.000 0.000 0.212 82 D C 0.951 177.211 176.300 -0.067 0.000 0.965 82 D CA 0.748 54.694 54.000 -0.091 0.000 0.879 82 D CB -0.320 40.442 40.800 -0.064 0.000 0.921 82 D HN 0.623 nan 8.370 nan 0.000 0.510 83 D N -0.902 119.456 120.400 -0.070 0.000 2.349 83 D HA 0.133 4.773 4.640 -0.000 0.000 0.224 83 D C 1.732 178.014 176.300 -0.030 0.000 1.029 83 D CA 0.655 54.638 54.000 -0.028 0.000 0.879 83 D CB -0.186 40.624 40.800 0.017 0.000 0.906 83 D HN 0.350 nan 8.370 nan 0.000 0.528 84 G N -0.569 108.192 108.800 -0.064 0.000 2.213 84 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.236 84 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.236 84 G C 0.530 175.388 174.900 -0.069 0.000 0.991 84 G CA 0.124 45.189 45.100 -0.057 0.000 0.629 84 G HN 0.818 nan 8.290 nan 0.000 0.517 85 A N 0.142 122.903 122.820 -0.099 0.000 2.386 85 A HA 0.873 5.193 4.320 -0.000 0.000 0.248 85 A C 0.698 178.157 177.584 -0.208 0.000 1.082 85 A CA 1.135 53.094 52.037 -0.131 0.000 0.789 85 A CB 0.741 19.624 19.000 -0.195 0.000 1.025 85 A HN 2.090 nan 8.150 nan 0.000 0.490 86 A N 0.846 123.613 122.820 -0.089 0.000 2.337 86 A HA 0.771 5.091 4.320 -0.000 0.000 0.331 86 A C -0.826 176.719 177.584 -0.066 0.000 1.137 86 A CA -0.464 51.549 52.037 -0.039 0.000 0.807 86 A CB 0.649 19.706 19.000 0.095 0.000 1.250 86 A HN 0.723 nan 8.150 nan 0.000 0.468 87 I N 0.896 121.402 120.570 -0.106 0.000 2.534 87 I HA 0.268 4.437 4.170 -0.000 0.000 0.288 87 I C -1.063 175.075 176.117 0.034 0.000 1.077 87 I CA -0.180 61.033 61.300 -0.146 0.000 1.051 87 I CB 1.839 39.636 38.000 -0.338 0.000 1.234 87 I HN 0.617 nan 8.210 nan 0.000 0.425 88 Y N 7.197 127.474 120.300 -0.038 0.000 2.326 88 Y HA 0.739 5.289 4.550 -0.000 0.000 0.337 88 Y C -0.729 175.118 175.900 -0.089 0.000 1.023 88 Y CA -0.904 57.180 58.100 -0.026 0.000 1.143 88 Y CB 0.860 39.361 38.460 0.068 0.000 1.183 88 Y HN 0.420 nan 8.280 nan 0.000 0.485 89 I N 6.188 126.246 120.570 -0.853 0.000 2.436 89 I HA 0.307 4.477 4.170 -0.000 0.000 0.289 89 I C -0.756 174.768 176.117 -0.990 0.000 1.010 89 I CA -0.776 60.020 61.300 -0.839 0.000 1.098 89 I CB 1.882 39.371 38.000 -0.851 0.000 1.266 89 I HN 0.578 nan 8.210 nan 0.000 0.434 90 E N 5.694 125.464 120.200 -0.716 0.000 2.145 90 E HA 0.289 4.639 4.350 -0.000 0.000 0.270 90 E C -1.132 175.291 176.600 -0.294 0.000 0.906 90 E CA -0.627 55.515 56.400 -0.430 0.000 0.761 90 E CB 1.198 30.734 29.700 -0.274 0.000 1.116 90 E HN 0.439 nan 8.360 nan 0.000 0.408 91 N N 3.825 122.437 118.700 -0.146 0.000 2.479 91 N HA 0.273 5.013 4.740 -0.000 0.000 0.261 91 N C -1.818 173.688 175.510 -0.006 0.000 0.979 91 N CA -0.486 52.529 53.050 -0.058 0.000 0.930 91 N CB 0.863 39.400 38.487 0.084 0.000 1.172 91 N HN 0.469 nan 8.380 nan 0.000 0.499 92 N N 1.323 120.008 118.700 -0.025 0.000 2.407 92 N HA 0.734 5.474 4.740 -0.000 0.000 0.277 92 N C -0.218 175.302 175.510 0.016 0.000 0.995 92 N CA -0.660 52.392 53.050 0.003 0.000 0.903 92 N CB 1.908 40.391 38.487 -0.007 0.000 1.218 92 N HN 0.548 nan 8.380 nan 0.000 0.487 93 G N 1.059 109.886 108.800 0.045 0.000 2.753 93 G HA2 0.638 4.598 3.960 -0.000 0.000 0.303 93 G HA3 0.638 4.598 3.960 -0.000 0.000 0.303 93 G C -1.548 173.402 174.900 0.084 0.000 1.242 93 G CA -0.629 44.511 45.100 0.066 0.000 0.810 93 G HN 0.492 nan 8.290 nan 0.000 0.515 94 I N -2.433 118.210 120.570 0.120 0.000 2.865 94 I HA 0.864 5.034 4.170 -0.000 0.000 0.302 94 I C -1.160 175.022 176.117 0.109 0.000 1.140 94 I CA -1.215 60.149 61.300 0.107 0.000 1.021 94 I CB 2.682 40.762 38.000 0.133 0.000 1.233 94 I HN 0.560 nan 8.210 nan 0.000 0.427 95 R N 2.930 123.419 120.500 -0.017 0.000 2.502 95 R HA 0.647 4.987 4.340 -0.000 0.000 0.300 95 R C -1.088 175.225 176.300 0.021 0.000 0.984 95 R CA -0.154 55.868 56.100 -0.129 0.000 0.882 95 R CB 2.003 31.929 30.300 -0.624 0.000 1.180 95 R HN 0.990 nan 8.270 nan 0.000 0.444 96 T N 0.291 114.940 114.554 0.159 0.000 2.916 96 T HA 0.681 5.031 4.350 -0.000 0.000 0.292 96 T C -0.257 174.550 174.700 0.179 0.000 1.055 96 T CA -0.689 61.501 62.100 0.149 0.000 1.009 96 T CB 1.771 70.714 68.868 0.124 0.000 1.118 96 T HN 0.343 nan 8.240 nan 0.000 0.497 97 V N -1.525 118.451 119.914 0.105 0.000 3.001 97 V HA 0.848 4.968 4.120 -0.000 0.000 0.314 97 V C -2.968 173.176 176.094 0.083 0.000 1.099 97 V CA -2.822 59.502 62.300 0.041 0.000 0.989 97 V CB 0.862 32.675 31.823 -0.017 0.000 1.040 97 V HN 0.817 nan 8.190 nan 0.000 0.434 98 P HA 0.197 nan 4.420 nan 0.000 0.268 98 P C 0.144 177.527 177.300 0.139 0.000 1.208 98 P CA 0.111 63.298 63.100 0.146 0.000 0.777 98 P CB 0.428 32.261 31.700 0.222 0.000 0.875 99 D N 1.082 121.519 120.400 0.061 0.000 2.170 99 D HA -0.222 4.418 4.640 -0.000 0.000 0.193 99 D C 1.588 177.882 176.300 -0.010 0.000 1.004 99 D CA 1.413 55.426 54.000 0.022 0.000 0.860 99 D CB -0.196 40.603 40.800 -0.002 0.000 0.931 99 D HN 0.611 nan 8.370 nan 0.000 0.448 100 E N -0.385 119.775 120.200 -0.067 0.000 2.478 100 E HA -0.180 4.170 4.350 -0.000 0.000 0.198 100 E C 0.874 177.291 176.600 -0.305 0.000 1.046 100 E CA 0.663 56.937 56.400 -0.211 0.000 0.870 100 E CB -0.365 29.144 29.700 -0.319 0.000 0.818 100 E HN 0.460 nan 8.360 nan 0.000 0.527 101 Y N 0.176 120.450 120.300 -0.044 0.000 2.444 101 Y HA 0.327 4.877 4.550 -0.000 0.000 0.249 101 Y C 2.027 177.901 175.900 -0.044 0.000 1.134 101 Y CA -0.405 57.661 58.100 -0.056 0.000 1.261 101 Y CB 0.240 38.644 38.460 -0.093 0.000 1.143 101 Y HN -0.070 nan 8.280 nan 0.000 0.523 102 I N -0.066 120.556 120.570 0.086 0.000 2.179 102 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 102 I C 2.100 178.231 176.117 0.022 0.000 1.088 102 I CA 1.275 62.604 61.300 0.048 0.000 1.357 102 I CB -0.112 37.904 38.000 0.027 0.000 1.051 102 I HN 0.206 nan 8.210 nan 0.000 0.409 103 E N 1.122 121.325 120.200 0.005 0.000 2.058 103 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 103 E C 2.344 178.944 176.600 -0.000 0.000 0.997 103 E CA 1.629 58.026 56.400 -0.006 0.000 0.801 103 E CB -0.446 29.244 29.700 -0.018 0.000 0.746 103 E HN 0.524 nan 8.360 nan 0.000 0.450 104 A N 1.202 124.031 122.820 0.016 0.000 1.917 104 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 104 A C 2.591 180.178 177.584 0.004 0.000 1.182 104 A CA 1.691 53.744 52.037 0.026 0.000 0.633 104 A CB -0.773 18.274 19.000 0.078 0.000 0.819 104 A HN 0.154 nan 8.150 nan 0.000 0.448 105 V N -0.183 119.740 119.914 0.016 0.000 2.867 105 V HA -0.117 4.003 4.120 -0.000 0.000 0.260 105 V C 1.295 177.360 176.094 -0.049 0.000 1.099 105 V CA 1.490 63.781 62.300 -0.015 0.000 1.122 105 V CB -0.805 31.033 31.823 0.025 0.000 0.708 105 V HN 0.443 nan 8.190 nan 0.000 0.490 111 V N -1.762 118.260 119.914 0.179 0.000 3.211 111 V HA 0.622 4.742 4.120 -0.000 0.000 0.319 111 V C 0.236 176.264 176.094 -0.110 0.000 1.096 111 V CA -0.718 61.578 62.300 -0.007 0.000 1.029 111 V CB 1.683 33.396 31.823 -0.183 0.000 1.137 111 V HN 0.586 nan 8.190 nan 0.000 0.453 112 D N 2.197 122.509 120.400 -0.147 0.000 2.772 112 D HA 0.017 4.657 4.640 -0.000 0.000 0.227 112 D C -1.633 174.502 176.300 -0.276 0.000 1.114 112 D CA -0.699 53.206 54.000 -0.159 0.000 0.832 112 D CB 1.357 42.069 40.800 -0.147 0.000 1.154 112 D HN 0.466 nan 8.370 nan 0.000 0.514 113 P HA -0.089 nan 4.420 nan 0.000 0.220 113 P C 0.638 177.952 177.300 0.024 0.000 1.148 113 P CA 1.029 64.191 63.100 0.104 0.000 0.803 113 P CB 0.105 31.897 31.700 0.153 0.000 0.782 114 N N -0.801 117.862 118.700 -0.061 0.000 2.512 114 N HA -0.025 4.715 4.740 -0.000 0.000 0.183 114 N C 1.557 176.981 175.510 -0.144 0.000 1.073 114 N CA 0.328 53.346 53.050 -0.053 0.000 0.911 114 N CB -0.142 38.329 38.487 -0.026 0.000 0.964 114 N HN 0.092 nan 8.380 nan 0.000 0.447 115 A N 0.376 122.963 122.820 -0.388 0.000 1.969 115 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 115 A C 0.151 177.535 177.584 -0.333 0.000 1.169 115 A CA 0.827 52.517 52.037 -0.579 0.000 0.635 115 A CB -0.284 17.913 19.000 -1.339 0.000 0.810 115 A HN 0.197 nan 8.150 nan 0.000 0.445 116 Y N -1.450 118.796 120.300 -0.090 0.000 2.359 116 Y HA 0.339 4.888 4.550 -0.000 0.000 0.330 116 Y C -0.035 175.921 175.900 0.092 0.000 1.143 116 Y CA -0.664 57.429 58.100 -0.012 0.000 1.318 116 Y CB 0.006 38.465 38.460 -0.000 0.000 1.234 116 Y HN 0.292 nan 8.280 nan 0.000 0.522 117 Y N 5.333 125.743 120.300 0.183 0.000 2.425 117 Y HA 0.349 4.899 4.550 -0.000 0.000 0.347 117 Y C -1.331 174.696 175.900 0.212 0.000 0.976 117 Y CA -1.259 56.930 58.100 0.148 0.000 1.190 117 Y CB 0.146 38.655 38.460 0.083 0.000 1.136 117 Y HN 0.594 nan 8.280 nan 0.000 0.517 118 F N 8.369 128.088 119.950 -0.386 0.000 2.646 118 F HA 0.560 5.087 4.527 -0.000 0.000 0.364 118 F C -1.222 174.322 175.800 -0.428 0.000 1.137 118 F CA -0.905 56.909 58.000 -0.311 0.000 1.085 118 F CB 0.331 39.199 39.000 -0.219 0.000 1.331 118 F HN 0.442 nan 8.300 nan 0.000 0.472 119 R N 2.977 123.387 120.500 -0.149 0.000 2.651 119 R HA 0.488 4.828 4.340 -0.000 0.000 0.278 119 R C -0.836 175.409 176.300 -0.092 0.000 1.010 119 R CA -0.567 55.373 56.100 -0.268 0.000 0.896 119 R CB 2.145 32.204 30.300 -0.401 0.000 1.211 119 R HN 0.699 nan 8.270 nan 0.000 0.456 120 T N -1.497 112.973 114.554 -0.141 0.000 2.864 120 T HA 0.623 4.973 4.350 -0.000 0.000 0.299 120 T C -0.438 174.216 174.700 -0.077 0.000 1.166 120 T CA -0.798 61.255 62.100 -0.078 0.000 1.007 120 T CB 1.526 70.342 68.868 -0.088 0.000 1.219 120 T HN 0.249 nan 8.240 nan 0.000 0.506 121 I N 2.949 123.495 120.570 -0.039 0.000 2.382 121 I HA 0.433 4.603 4.170 -0.000 0.000 0.285 121 I C -2.525 173.552 176.117 -0.068 0.000 1.007 121 I CA -2.696 58.593 61.300 -0.018 0.000 1.142 121 I CB 1.378 39.384 38.000 0.009 0.000 1.289 121 I HN 0.513 nan 8.210 nan 0.000 0.453 122 P HA 0.332 nan 4.420 nan 0.000 0.288 122 P C -0.547 176.450 177.300 -0.504 0.000 1.267 122 P CA -0.290 62.608 63.100 -0.337 0.000 0.815 122 P CB 1.554 33.047 31.700 -0.344 0.000 0.989 123 T N 3.167 117.372 114.554 -0.581 0.000 2.823 123 T HA 0.584 4.934 4.350 -0.000 0.000 0.279 123 T C -0.506 173.752 174.700 -0.737 0.000 0.998 123 T CA 0.054 61.853 62.100 -0.501 0.000 0.994 123 T CB 0.168 68.891 68.868 -0.242 0.000 0.960 123 T HN 0.123 nan 8.240 nan 0.000 0.448 124 F N 1.461 121.295 119.950 -0.192 0.000 2.522 124 F HA 0.578 5.105 4.527 -0.000 0.000 0.324 124 F C 0.558 176.244 175.800 -0.190 0.000 1.077 124 F CA -1.176 56.663 58.000 -0.268 0.000 0.944 124 F CB 1.627 40.400 39.000 -0.379 0.000 1.175 124 F HN 0.435 nan 8.300 nan 0.000 0.468 125 E N 1.070 121.278 120.200 0.013 0.000 2.256 125 E HA 0.572 4.922 4.350 -0.000 0.000 0.268 125 E C -1.409 174.907 176.600 -0.474 0.000 0.877 125 E CA -0.571 55.761 56.400 -0.113 0.000 0.757 125 E CB 1.882 31.627 29.700 0.076 0.000 1.183 125 E HN 0.773 nan 8.360 nan 0.000 0.418 126 T N 0.448 114.581 114.554 -0.702 0.000 2.883 126 T HA 0.457 4.807 4.350 -0.000 0.000 0.296 126 T C -0.637 173.509 174.700 -0.924 0.000 1.117 126 T CA -0.583 61.015 62.100 -0.836 0.000 1.006 126 T CB 0.769 69.427 68.868 -0.351 0.000 1.191 126 T HN 0.427 nan 8.240 nan 0.000 0.508 127 Y N -0.350 119.958 120.300 0.013 0.000 2.721 127 Y HA 0.689 5.239 4.550 -0.000 0.000 0.251 127 Y C 0.653 176.579 175.900 0.044 0.000 1.136 127 Y CA -0.896 57.215 58.100 0.018 0.000 1.142 127 Y CB 0.560 39.015 38.460 -0.007 0.000 1.212 127 Y HN 0.794 nan 8.280 nan 0.000 0.565 128 S N 0.145 115.924 115.700 0.131 0.000 2.533 128 S HA 0.404 4.874 4.470 -0.000 0.000 0.271 128 S C -2.472 172.186 174.600 0.096 0.000 1.143 128 S CA -1.330 56.957 58.200 0.144 0.000 0.891 128 S CB 1.618 64.968 63.200 0.250 0.000 1.105 128 S HN -0.126 nan 8.310 nan 0.000 0.468 129 P HA -0.005 nan 4.420 nan 0.000 0.222 129 P C 1.139 178.452 177.300 0.023 0.000 1.147 129 P CA 0.693 63.821 63.100 0.048 0.000 0.790 129 P CB 0.151 31.873 31.700 0.038 0.000 0.780 130 K N -0.916 119.448 120.400 -0.060 0.000 2.147 130 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 130 K C 0.710 177.091 176.600 -0.365 0.000 1.049 130 K CA 1.338 57.461 56.287 -0.272 0.000 0.936 130 K CB -0.175 32.016 32.500 -0.516 0.000 0.722 130 K HN 0.171 nan 8.250 nan 0.000 0.446 131 Y N -0.452 119.886 120.300 0.064 0.000 2.584 131 Y HA 0.208 4.758 4.550 -0.000 0.000 0.254 131 Y C 1.094 176.816 175.900 -0.297 0.000 1.177 131 Y CA -0.430 57.579 58.100 -0.150 0.000 1.216 131 Y CB 0.775 39.092 38.460 -0.240 0.000 1.172 131 Y HN -0.173 nan 8.280 nan 0.000 0.529 132 K N 0.865 121.279 120.400 0.025 0.000 2.362 132 K HA -0.125 4.195 4.320 -0.000 0.000 0.200 132 K C 1.721 178.374 176.600 0.089 0.000 1.046 132 K CA 0.725 57.025 56.287 0.022 0.000 0.952 132 K CB -0.497 32.041 32.500 0.063 0.000 0.753 132 K HN 0.648 nan 8.250 nan 0.000 0.466 133 W N 0.432 121.836 121.300 0.174 0.000 2.392 133 W HA -0.123 4.537 4.660 -0.000 0.000 0.279 133 W C 1.263 178.061 176.519 0.465 0.000 1.225 133 W CA 0.413 57.942 57.345 0.307 0.000 1.233 133 W CB -1.032 28.590 29.460 0.270 0.000 1.122 133 W HN -0.068 nan 8.180 nan 0.000 0.561 134 M N 0.501 119.797 119.600 -0.507 0.000 2.460 134 M HA -0.061 4.418 4.480 -0.000 0.000 0.263 134 M C 1.893 178.301 176.300 0.181 0.000 1.071 134 M CA 1.446 56.529 55.300 -0.363 0.000 1.096 134 M CB -0.322 31.702 32.600 -0.960 0.000 1.408 134 M HN -0.051 nan 8.290 nan 0.000 0.463 135 M N -0.890 118.780 119.600 0.116 0.000 2.428 135 M HA 0.068 4.548 4.480 -0.000 0.000 0.239 135 M C 0.469 176.867 176.300 0.164 0.000 1.121 135 M CA 0.382 55.764 55.300 0.137 0.000 1.019 135 M CB 0.185 32.812 32.600 0.044 0.000 1.485 135 M HN 0.189 nan 8.290 nan 0.000 0.484 136 N N -0.342 118.486 118.700 0.212 0.000 2.241 136 N HA 0.169 4.909 4.740 -0.000 0.000 0.238 136 N C -0.627 174.823 175.510 -0.100 0.000 1.244 136 N CA 0.128 53.218 53.050 0.066 0.000 0.880 136 N CB 0.977 39.474 38.487 0.016 0.000 1.179 136 N HN 0.316 nan 8.380 nan 0.000 0.513 137 H N -0.007 119.208 119.070 0.242 0.000 2.865 137 H HA 0.360 4.916 4.556 -0.000 0.000 0.372 137 H C -0.174 175.221 175.328 0.112 0.000 1.173 137 H CA -0.554 55.560 56.048 0.110 0.000 1.147 137 H CB 2.351 32.102 29.762 -0.019 0.000 1.805 137 H HN -0.143 nan 8.280 nan 0.000 0.553 138 I N 1.970 122.614 120.570 0.124 0.000 2.472 138 I HA 0.182 4.352 4.170 -0.000 0.000 0.290 138 I C -0.021 176.078 176.117 -0.029 0.000 1.016 138 I CA 0.137 61.510 61.300 0.122 0.000 1.348 138 I CB -0.150 37.901 38.000 0.085 0.000 1.417 138 I HN 0.350 nan 8.210 nan 0.000 0.521 139 F N 3.712 123.772 119.950 0.182 0.000 2.603 139 F HA 0.652 5.179 4.527 -0.000 0.000 0.317 139 F C -0.113 175.754 175.800 0.111 0.000 1.066 139 F CA -0.782 57.344 58.000 0.210 0.000 0.941 139 F CB 2.092 41.290 39.000 0.329 0.000 1.291 139 F HN -0.008 nan 8.300 nan 0.000 0.472 140 V N 1.195 121.287 119.914 0.297 0.000 2.789 140 V HA 0.460 4.580 4.120 -0.000 0.000 0.311 140 V C -1.266 174.865 176.094 0.061 0.000 1.073 140 V CA -0.970 61.395 62.300 0.109 0.000 0.921 140 V CB 2.118 33.942 31.823 0.002 0.000 1.009 140 V HN 0.929 nan 8.190 nan 0.000 0.426 141 C N 4.923 124.140 119.300 -0.139 0.000 2.369 141 C HA 0.726 5.186 4.460 -0.000 0.000 0.322 141 C C 0.091 174.873 174.990 -0.345 0.000 1.258 141 C CA -0.479 58.303 59.018 -0.394 0.000 1.487 141 C CB -0.432 26.870 27.740 -0.730 0.000 2.165 141 C HN 0.975 nan 8.230 nan 0.000 0.483 142 C N 5.282 124.415 119.300 -0.278 0.000 2.295 142 C HA 0.848 5.308 4.460 -0.000 0.000 0.331 142 C C 0.697 175.431 174.990 -0.428 0.000 1.280 142 C CA -0.112 58.727 59.018 -0.297 0.000 1.746 142 C CB -0.349 27.320 27.740 -0.118 0.000 2.328 142 C HN 1.092 nan 8.230 nan 0.000 0.521 143 A N 3.048 125.495 122.820 -0.622 0.000 2.469 143 A HA 0.974 5.294 4.320 -0.000 0.000 0.299 143 A C -0.482 176.767 177.584 -0.559 0.000 1.098 143 A CA -0.387 51.146 52.037 -0.840 0.000 0.737 143 A CB 1.335 19.294 19.000 -1.736 0.000 1.312 143 A HN 0.926 nan 8.150 nan 0.000 0.414 144 S N 0.081 115.621 115.700 -0.267 0.000 2.569 144 S HA 0.788 5.258 4.470 -0.000 0.000 0.280 144 S C -0.782 173.929 174.600 0.185 0.000 1.111 144 S CA -0.850 57.405 58.200 0.092 0.000 0.887 144 S CB 1.819 65.061 63.200 0.070 0.000 1.095 144 S HN 0.781 nan 8.310 nan 0.000 0.476 145 R N 1.015 121.657 120.500 0.238 0.000 2.387 145 R HA 0.767 5.107 4.340 -0.000 0.000 0.314 145 R C -1.730 174.666 176.300 0.160 0.000 0.958 145 R CA -0.709 55.474 56.100 0.138 0.000 0.846 145 R CB 0.197 30.387 30.300 -0.184 0.000 1.147 145 R HN 0.606 nan 8.270 nan 0.000 0.447 146 L N 6.437 127.713 121.223 0.088 0.000 2.301 146 L HA 0.630 4.970 4.340 -0.000 0.000 0.264 146 L C -1.582 175.223 176.870 -0.110 0.000 1.016 146 L CA -2.582 52.274 54.840 0.027 0.000 0.821 146 L CB 1.562 43.622 42.059 0.002 0.000 1.346 146 L HN 0.513 nan 8.230 nan 0.000 0.429 147 P HA -0.126 nan 4.420 nan 0.000 0.216 147 P C 0.194 177.128 177.300 -0.610 0.000 1.153 147 P CA 1.419 63.994 63.100 -0.874 0.000 0.858 147 P CB 0.387 31.675 31.700 -0.687 0.000 0.789 148 E N -1.900 118.126 120.200 -0.291 0.000 2.603 148 E HA 0.197 4.547 4.350 -0.000 0.000 0.211 148 E C -0.415 176.134 176.600 -0.086 0.000 0.995 148 E CA -0.149 56.153 56.400 -0.164 0.000 0.990 148 E CB 0.076 29.700 29.700 -0.127 0.000 1.036 148 E HN 0.297 nan 8.360 nan 0.000 0.475 149 N N 0.122 118.780 118.700 -0.069 0.000 2.324 149 N HA 0.294 5.034 4.740 -0.000 0.000 0.285 149 N C -1.862 173.650 175.510 0.003 0.000 1.076 149 N CA -0.587 52.446 53.050 -0.028 0.000 0.864 149 N CB 3.029 41.502 38.487 -0.024 0.000 1.632 149 N HN -0.061 nan 8.380 nan 0.000 0.478 150 V N 1.692 121.611 119.914 0.007 0.000 2.604 150 V HA 0.727 4.847 4.120 -0.000 0.000 0.305 150 V C -1.490 174.591 176.094 -0.022 0.000 1.043 150 V CA -0.708 61.605 62.300 0.021 0.000 0.888 150 V CB 1.489 33.357 31.823 0.074 0.000 0.995 150 V HN 0.611 nan 8.190 nan 0.000 0.429 151 L N 7.154 128.348 121.223 -0.048 0.000 2.296 151 L HA 0.743 5.082 4.340 -0.000 0.000 0.286 151 L C -1.099 175.678 176.870 -0.156 0.000 1.023 151 L CA -0.020 54.783 54.840 -0.062 0.000 0.812 151 L CB 1.273 43.310 42.059 -0.037 0.000 1.223 151 L HN 0.756 nan 8.230 nan 0.000 0.421 152 L N 5.230 126.376 121.223 -0.128 0.000 2.365 152 L HA 0.601 4.941 4.340 -0.000 0.000 0.273 152 L C -0.477 176.260 176.870 -0.222 0.000 1.000 152 L CA -0.629 54.047 54.840 -0.274 0.000 0.819 152 L CB 1.864 43.774 42.059 -0.249 0.000 1.284 152 L HN 0.524 nan 8.230 nan 0.000 0.418 153 K N 2.993 123.168 120.400 -0.374 0.000 2.413 153 K HA 0.570 4.890 4.320 -0.000 0.000 0.257 153 K C -1.480 174.764 176.600 -0.594 0.000 0.946 153 K CA -0.422 55.645 56.287 -0.367 0.000 0.823 153 K CB 1.965 34.315 32.500 -0.250 0.000 1.109 153 K HN 0.232 nan 8.250 nan 0.000 0.427 154 F N 2.279 121.809 119.950 -0.700 0.000 2.443 154 F HA 0.392 4.919 4.527 -0.000 0.000 0.335 154 F C -0.388 175.076 175.800 -0.561 0.000 1.104 154 F CA -0.608 57.048 58.000 -0.574 0.000 1.013 154 F CB 1.004 39.411 39.000 -0.990 0.000 1.136 154 F HN 0.370 nan 8.300 nan 0.000 0.470 155 Y N 1.912 122.308 120.300 0.159 0.000 2.361 155 Y HA 0.317 4.867 4.550 -0.000 0.000 0.337 155 Y C -0.155 175.874 175.900 0.216 0.000 0.965 155 Y CA -1.250 56.937 58.100 0.145 0.000 1.091 155 Y CB 1.766 40.197 38.460 -0.049 0.000 1.182 155 Y HN 0.405 nan 8.280 nan 0.000 0.450 156 K N 4.107 124.650 120.400 0.237 0.000 2.276 156 K HA 0.340 4.660 4.320 -0.000 0.000 0.283 156 K C -0.820 175.742 176.600 -0.064 0.000 1.044 156 K CA -0.463 55.694 56.287 -0.217 0.000 0.944 156 K CB 0.516 32.891 32.500 -0.208 0.000 1.012 156 K HN 0.593 nan 8.250 nan 0.000 0.472 157 I N 3.584 124.078 120.570 -0.127 0.000 2.337 157 I HA 0.067 4.237 4.170 -0.000 0.000 0.291 157 I C 0.553 176.685 176.117 0.025 0.000 1.046 157 I CA 0.130 61.440 61.300 0.017 0.000 1.324 157 I CB 0.725 38.740 38.000 0.026 0.000 1.409 157 I HN 0.620 nan 8.210 nan 0.000 0.494 158 S N 0.000 115.728 115.700 0.047 0.000 2.498 158 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 158 S CA 0.000 58.225 58.200 0.042 0.000 1.107 158 S CB 0.000 63.201 63.200 0.002 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517