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 1xe8_1_A DATA FIRST_RESID 9 DATA SEQUENCE ANAAIEPASF VKVPXPEPPS SLQQLINDWQ LIKHREGGYF KETDRSPYTX DATA SEQUENCE EVEKPVXXXX XNTEXVTRNQ STLIYYLLTP DSPIGKFHKN INRIIHILQR DATA SEQUENCE GKGQYVLVYP DGQVKSFKVG FDYKNGEVSQ WVVPGGVFKA SFLLPNEEFD DATA SEQUENCE NGFLISEVVV PGFDFEDHTF LKGEDELKHL VGPEKAAELA FLAH 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.656 177.584 0.119 0.000 1.274 9 A CA 0.000 52.105 52.037 0.113 0.000 0.836 9 A CB 0.000 19.047 19.000 0.079 0.000 0.831 10 N N -3.377 115.380 118.700 0.095 0.000 2.937 10 N HA -0.177 4.563 4.740 -0.000 0.000 0.164 10 N C 1.006 176.566 175.510 0.084 0.000 1.540 10 N CA 1.664 54.767 53.050 0.088 0.000 2.026 10 N CB -1.462 37.089 38.487 0.108 0.000 1.162 10 N HN 1.655 nan 8.380 nan 0.000 0.781 11 A N 1.085 123.962 122.820 0.095 0.000 2.085 11 A HA 0.738 5.058 4.320 -0.000 0.000 0.208 11 A C 0.912 178.534 177.584 0.063 0.000 1.191 11 A CA 1.895 53.974 52.037 0.069 0.000 0.799 11 A CB 0.191 19.222 19.000 0.052 0.000 0.877 11 A HN 1.610 nan 8.150 nan 0.000 0.473 12 A N -0.645 122.221 122.820 0.077 0.000 2.012 12 A HA -0.090 4.230 4.320 -0.000 0.000 0.504 12 A C -0.295 177.349 177.584 0.100 0.000 0.596 12 A CA 0.377 52.455 52.037 0.069 0.000 0.413 12 A CB -2.195 16.830 19.000 0.042 0.000 2.918 12 A HN 0.675 nan 8.150 nan 0.000 0.406 13 I N 2.285 122.923 120.570 0.113 0.000 2.347 13 I HA 0.290 4.460 4.170 -0.000 0.000 0.294 13 I C 0.749 176.873 176.117 0.012 0.000 1.090 13 I CA 0.767 62.154 61.300 0.144 0.000 1.314 13 I CB 0.452 38.533 38.000 0.136 0.000 1.423 13 I HN 0.596 nan 8.210 nan 0.000 0.503 14 E N 7.301 127.517 120.200 0.027 0.000 3.132 14 E HA 0.276 4.626 4.350 -0.000 0.000 0.241 14 E C -2.395 174.136 176.600 -0.116 0.000 1.196 14 E CA -1.772 54.579 56.400 -0.082 0.000 0.869 14 E CB 0.651 30.327 29.700 -0.041 0.000 1.387 14 E HN 0.338 nan 8.360 nan 0.000 0.393 15 P HA -0.091 nan 4.420 nan 0.000 0.258 15 P C -0.166 176.958 177.300 -0.293 0.000 1.172 15 P CA 0.357 63.209 63.100 -0.414 0.000 0.762 15 P CB 0.550 31.730 31.700 -0.867 0.000 0.764 16 A N 3.355 126.014 122.820 -0.270 0.000 2.364 16 A HA 0.166 4.486 4.320 -0.000 0.000 0.258 16 A C 1.850 179.173 177.584 -0.435 0.000 1.131 16 A CA 0.625 52.404 52.037 -0.430 0.000 0.800 16 A CB -0.455 18.069 19.000 -0.793 0.000 1.086 16 A HN 0.585 nan 8.150 nan 0.000 0.508 17 S N -0.415 115.035 115.700 -0.417 0.000 2.348 17 S HA -0.199 4.271 4.470 -0.000 0.000 0.221 17 S C 1.492 176.023 174.600 -0.116 0.000 1.033 17 S CA 1.892 59.971 58.200 -0.202 0.000 1.010 17 S CB -1.077 62.088 63.200 -0.059 0.000 0.891 17 S HN 0.928 nan 8.310 nan 0.000 0.442 18 F N 1.732 121.677 119.950 -0.007 0.000 2.408 18 F HA 0.210 4.737 4.527 -0.000 0.000 0.300 18 F C 1.975 177.790 175.800 0.024 0.000 1.090 18 F CA -0.118 57.887 58.000 0.009 0.000 1.427 18 F CB -1.149 37.862 39.000 0.019 0.000 1.070 18 F HN 0.044 nan 8.300 nan 0.000 0.549 19 V N 0.866 120.758 119.914 -0.037 0.000 2.346 19 V HA -0.183 3.937 4.120 -0.000 0.000 0.244 19 V C 2.399 178.492 176.094 -0.002 0.000 1.037 19 V CA 1.738 64.061 62.300 0.039 0.000 1.029 19 V CB -0.527 31.293 31.823 -0.004 0.000 0.663 19 V HN 0.275 nan 8.190 nan 0.000 0.454 20 K N -0.128 120.196 120.400 -0.127 0.000 2.025 20 K HA -0.018 4.302 4.320 -0.000 0.000 0.207 20 K C 0.542 177.124 176.600 -0.031 0.000 1.049 20 K CA 1.013 57.216 56.287 -0.140 0.000 0.933 20 K CB -0.048 32.324 32.500 -0.213 0.000 0.714 20 K HN 0.275 nan 8.250 nan 0.000 0.438 21 V N 4.194 124.106 119.914 -0.003 0.000 2.266 21 V HA 0.159 4.279 4.120 -0.000 0.000 0.271 21 V C -2.135 174.008 176.094 0.082 0.000 1.032 21 V CA -1.870 60.449 62.300 0.031 0.000 0.806 21 V CB 0.868 32.703 31.823 0.020 0.000 1.052 21 V HN 0.144 nan 8.190 nan 0.000 0.449 25 E N 1.394 121.589 120.200 -0.008 0.000 2.366 25 E HA 0.583 4.933 4.350 -0.000 0.000 0.278 25 E C -2.977 173.590 176.600 -0.055 0.000 0.923 25 E CA -1.431 54.956 56.400 -0.021 0.000 0.761 25 E CB 3.047 32.728 29.700 -0.032 0.000 1.231 25 E HN 0.010 nan 8.360 nan 0.000 0.443 26 P HA 0.438 nan 4.420 nan 0.000 0.283 26 P C -2.550 174.664 177.300 -0.145 0.000 1.271 26 P CA -1.588 61.441 63.100 -0.118 0.000 0.841 26 P CB 0.421 32.050 31.700 -0.119 0.000 1.122 27 P HA -0.041 nan 4.420 nan 0.000 0.269 27 P C 1.154 178.352 177.300 -0.170 0.000 1.217 27 P CA 0.127 63.126 63.100 -0.169 0.000 0.783 27 P CB 0.235 31.819 31.700 -0.194 0.000 0.898 28 S N 0.487 116.101 115.700 -0.143 0.000 2.419 28 S HA -0.173 4.297 4.470 -0.000 0.000 0.233 28 S C 1.902 176.400 174.600 -0.170 0.000 1.016 28 S CA 1.428 59.544 58.200 -0.139 0.000 0.974 28 S CB -1.364 61.772 63.200 -0.106 0.000 0.786 28 S HN 0.625 nan 8.310 nan 0.000 0.492 29 S N 3.017 118.603 115.700 -0.190 0.000 2.356 29 S HA 0.015 4.485 4.470 -0.000 0.000 0.223 29 S C 1.905 176.329 174.600 -0.293 0.000 1.032 29 S CA 1.167 59.235 58.200 -0.221 0.000 1.005 29 S CB -1.044 62.019 63.200 -0.228 0.000 0.867 29 S HN 0.540 nan 8.310 nan 0.000 0.449 30 L N 0.661 121.687 121.223 -0.328 0.000 2.141 30 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 30 L C 3.225 179.881 176.870 -0.356 0.000 1.094 30 L CA 1.036 55.652 54.840 -0.374 0.000 0.763 30 L CB -0.601 41.248 42.059 -0.350 0.000 0.908 30 L HN 0.323 nan 8.230 nan 0.000 0.437 31 Q N -0.034 119.597 119.800 -0.283 0.000 2.016 31 Q HA -0.187 4.153 4.340 -0.000 0.000 0.200 31 Q C 2.279 178.130 176.000 -0.248 0.000 0.978 31 Q CA 1.440 57.092 55.803 -0.252 0.000 0.833 31 Q CB -0.218 28.415 28.738 -0.174 0.000 0.895 31 Q HN 0.495 nan 8.270 nan 0.000 0.427 32 Q N 0.416 120.080 119.800 -0.227 0.000 1.998 32 Q HA -0.202 4.138 4.340 -0.000 0.000 0.209 32 Q C 2.295 178.119 176.000 -0.294 0.000 1.002 32 Q CA 1.429 57.107 55.803 -0.209 0.000 0.858 32 Q CB -0.749 27.878 28.738 -0.185 0.000 0.932 32 Q HN 0.389 nan 8.270 nan 0.000 0.416 33 L N 0.400 121.367 121.223 -0.428 0.000 2.043 33 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 33 L C 2.319 178.799 176.870 -0.649 0.000 1.075 33 L CA 1.207 55.603 54.840 -0.740 0.000 0.752 33 L CB -0.258 41.301 42.059 -0.834 0.000 0.891 33 L HN 0.204 nan 8.230 nan 0.000 0.432 34 I N 0.085 120.377 120.570 -0.463 0.000 2.179 34 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 34 I C 2.095 178.095 176.117 -0.194 0.000 1.088 34 I CA 1.326 62.406 61.300 -0.366 0.000 1.357 34 I CB -0.539 37.161 38.000 -0.501 0.000 1.051 34 I HN 0.428 nan 8.210 nan 0.000 0.409 35 N N 0.689 119.286 118.700 -0.172 0.000 2.207 35 N HA -0.136 4.604 4.740 -0.000 0.000 0.182 35 N C 1.408 176.903 175.510 -0.024 0.000 1.020 35 N CA 1.200 54.203 53.050 -0.078 0.000 0.858 35 N CB -0.410 38.033 38.487 -0.074 0.000 0.991 35 N HN 0.319 nan 8.380 nan 0.000 0.427 36 D N -0.033 120.339 120.400 -0.046 0.000 2.117 36 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 36 D C 1.401 177.848 176.300 0.245 0.000 0.987 36 D CA 0.817 54.857 54.000 0.066 0.000 0.829 36 D CB -0.240 40.589 40.800 0.048 0.000 0.961 36 D HN 0.364 nan 8.370 nan 0.000 0.460 37 W N 0.764 122.018 121.300 -0.077 0.000 3.047 37 W HA 0.160 4.820 4.660 -0.000 0.000 0.250 37 W C 0.487 176.972 176.519 -0.057 0.000 1.314 37 W CA -0.142 57.156 57.345 -0.077 0.000 1.540 37 W CB -0.706 28.665 29.460 -0.148 0.000 1.127 37 W HN 0.102 nan 8.180 nan 0.000 0.679 38 Q N -0.215 119.675 119.800 0.150 0.000 2.463 38 Q HA -0.207 4.133 4.340 -0.000 0.000 0.299 38 Q C -0.193 175.850 176.000 0.071 0.000 1.353 38 Q CA 0.229 56.080 55.803 0.080 0.000 0.828 38 Q CB -2.257 26.518 28.738 0.062 0.000 1.157 38 Q HN 0.231 nan 8.270 nan 0.000 0.436 39 L N 1.015 122.290 121.223 0.087 0.000 2.453 39 L HA 0.571 4.911 4.340 -0.000 0.000 0.261 39 L C 0.850 177.814 176.870 0.157 0.000 1.179 39 L CA -0.477 54.425 54.840 0.103 0.000 0.813 39 L CB 0.443 42.593 42.059 0.152 0.000 1.110 39 L HN 0.279 nan 8.230 nan 0.000 0.466 40 I N -2.136 118.530 120.570 0.161 0.000 2.934 40 I HA 0.450 4.620 4.170 -0.000 0.000 0.306 40 I C -0.732 175.591 176.117 0.343 0.000 1.110 40 I CA -1.208 60.232 61.300 0.233 0.000 1.019 40 I CB 2.020 40.082 38.000 0.104 0.000 1.227 40 I HN 0.473 nan 8.210 nan 0.000 0.434 41 K N 2.670 123.191 120.400 0.202 0.000 2.416 41 K HA 0.112 4.432 4.320 -0.000 0.000 0.283 41 K C -0.512 176.250 176.600 0.271 0.000 1.037 41 K CA 0.082 56.394 56.287 0.041 0.000 0.995 41 K CB 0.235 32.693 32.500 -0.070 0.000 0.938 41 K HN 0.549 nan 8.250 nan 0.000 0.475 42 H N 1.752 120.955 119.070 0.223 0.000 2.544 42 H HA 0.105 4.661 4.556 -0.000 0.000 0.365 42 H C 1.106 176.489 175.328 0.091 0.000 1.268 42 H CA 0.186 56.313 56.048 0.132 0.000 1.400 42 H CB 0.901 30.672 29.762 0.015 0.000 1.538 42 H HN 0.485 nan 8.280 nan 0.000 0.597 43 R N 1.244 121.502 120.500 -0.404 0.000 2.081 43 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 43 R C 1.743 178.237 176.300 0.323 0.000 1.131 43 R CA 1.749 57.862 56.100 0.022 0.000 0.960 43 R CB -0.079 30.303 30.300 0.137 0.000 0.856 43 R HN 0.672 nan 8.270 nan 0.000 0.436 44 E N -0.239 120.291 120.200 0.549 0.000 2.150 44 E HA 0.005 4.355 4.350 -0.000 0.000 0.193 44 E C 0.609 177.364 176.600 0.258 0.000 0.985 44 E CA 1.104 57.786 56.400 0.470 0.000 0.814 44 E CB 0.224 30.086 29.700 0.270 0.000 0.752 44 E HN 0.476 nan 8.360 nan 0.000 0.466 45 G N -2.127 106.833 108.800 0.266 0.000 2.340 45 G HA2 0.385 4.345 3.960 -0.000 0.000 0.527 45 G HA3 0.385 4.345 3.960 -0.000 0.000 0.527 45 G C 0.039 175.043 174.900 0.172 0.000 1.381 45 G CA -0.643 44.542 45.100 0.143 0.000 1.001 45 G HN 0.711 nan 8.290 nan 0.000 0.626 46 G N -1.427 107.361 108.800 -0.020 0.000 2.828 46 G HA2 0.278 4.238 3.960 -0.000 0.000 0.463 46 G HA3 0.278 4.238 3.960 -0.000 0.000 0.463 46 G C -0.552 174.250 174.900 -0.163 0.000 1.394 46 G CA 0.255 45.289 45.100 -0.110 0.000 0.862 46 G HN 1.787 nan 8.290 nan 0.000 0.540 47 Y N -0.617 119.713 120.300 0.050 0.000 2.487 47 Y HA 0.773 5.323 4.550 -0.000 0.000 0.337 47 Y C 0.678 176.808 175.900 0.382 0.000 1.076 47 Y CA -0.140 58.093 58.100 0.222 0.000 1.115 47 Y CB 1.893 40.414 38.460 0.102 0.000 1.235 47 Y HN 0.921 nan 8.280 nan 0.000 0.468 48 F N -0.522 119.664 119.950 0.394 0.000 2.745 48 F HA 0.800 5.327 4.527 -0.000 0.000 0.316 48 F C -1.779 174.211 175.800 0.316 0.000 1.155 48 F CA -1.260 56.968 58.000 0.380 0.000 0.937 48 F CB 2.267 41.490 39.000 0.372 0.000 1.361 48 F HN 0.325 nan 8.300 nan 0.000 0.472 49 K N 2.405 122.719 120.400 -0.143 0.000 2.589 49 K HA 0.076 4.396 4.320 -0.000 0.000 0.298 49 K C -1.740 174.859 176.600 -0.002 0.000 1.136 49 K CA -0.340 55.777 56.287 -0.283 0.000 1.020 49 K CB 1.569 34.066 32.500 -0.005 0.000 1.345 49 K HN 0.957 nan 8.250 nan 0.000 0.478 50 E N 2.790 122.984 120.200 -0.009 0.000 2.328 50 E HA -0.002 4.348 4.350 -0.000 0.000 0.265 50 E C 0.430 177.044 176.600 0.023 0.000 1.057 50 E CA 0.482 56.931 56.400 0.082 0.000 0.916 50 E CB 0.616 30.401 29.700 0.142 0.000 0.993 50 E HN 0.604 nan 8.360 nan 0.000 0.446 51 T N 0.598 115.145 114.554 -0.011 0.000 3.040 51 T HA 0.130 4.480 4.350 -0.000 0.000 0.250 51 T C 0.021 174.692 174.700 -0.047 0.000 1.058 51 T CA -0.336 61.740 62.100 -0.041 0.000 0.988 51 T CB 0.352 69.157 68.868 -0.105 0.000 0.993 51 T HN 0.365 nan 8.240 nan 0.000 0.519 52 D N 0.201 120.579 120.400 -0.036 0.000 2.717 52 D HA 0.476 5.116 4.640 -0.000 0.000 0.223 52 D C -1.533 174.766 176.300 -0.002 0.000 1.240 52 D CA -0.599 53.385 54.000 -0.026 0.000 0.801 52 D CB 1.980 42.752 40.800 -0.048 0.000 1.556 52 D HN 0.095 nan 8.370 nan 0.000 0.462 53 R N 2.295 122.800 120.500 0.009 0.000 2.531 53 R HA 0.346 4.686 4.340 -0.000 0.000 0.293 53 R C -0.945 175.369 176.300 0.023 0.000 1.124 53 R CA -0.557 55.558 56.100 0.024 0.000 0.945 53 R CB 1.410 31.731 30.300 0.036 0.000 1.195 53 R HN 0.424 nan 8.270 nan 0.000 0.433 54 S N 3.663 119.387 115.700 0.040 0.000 2.573 54 S HA 0.028 4.498 4.470 -0.000 0.000 0.297 54 S C -1.628 172.992 174.600 0.033 0.000 1.280 54 S CA -0.663 57.582 58.200 0.076 0.000 1.061 54 S CB 0.718 63.993 63.200 0.125 0.000 0.812 54 S HN 0.458 nan 8.310 nan 0.000 0.500 55 P HA 0.125 nan 4.420 nan 0.000 0.241 55 P C -0.890 176.231 177.300 -0.297 0.000 1.191 55 P CA 0.551 63.531 63.100 -0.201 0.000 0.771 55 P CB 0.083 31.588 31.700 -0.324 0.000 0.929 56 Y N 0.222 120.517 120.300 -0.008 0.000 2.323 56 Y HA 0.339 4.889 4.550 -0.000 0.000 0.331 56 Y C 1.589 177.483 175.900 -0.009 0.000 1.092 56 Y CA -0.406 57.689 58.100 -0.010 0.000 1.150 56 Y CB 0.482 38.935 38.460 -0.012 0.000 1.200 56 Y HN -0.178 nan 8.280 nan 0.000 0.472 60 V N 1.571 121.477 119.914 -0.014 0.000 2.808 60 V HA 0.273 4.393 4.120 -0.000 0.000 0.308 60 V C -0.613 175.469 176.094 -0.020 0.000 1.099 60 V CA -0.911 61.378 62.300 -0.019 0.000 0.920 60 V CB 2.266 34.074 31.823 -0.026 0.000 1.014 60 V HN 0.522 nan 8.190 nan 0.000 0.425 61 E N 2.998 123.186 120.200 -0.020 0.000 2.316 61 E HA 0.435 4.785 4.350 -0.000 0.000 0.275 61 E C -0.367 176.218 176.600 -0.024 0.000 1.029 61 E CA 0.030 56.418 56.400 -0.019 0.000 0.871 61 E CB 0.896 30.586 29.700 -0.017 0.000 1.022 61 E HN 0.487 nan 8.360 nan 0.000 0.418 62 K N 4.325 124.711 120.400 -0.024 0.000 2.507 62 K HA 0.360 4.680 4.320 -0.000 0.000 0.251 62 K C -2.683 173.903 176.600 -0.023 0.000 0.943 62 K CA -2.432 53.838 56.287 -0.028 0.000 0.794 62 K CB 1.453 33.933 32.500 -0.033 0.000 1.188 62 K HN 0.280 nan 8.250 nan 0.000 0.428 63 P HA 0.037 nan 4.420 nan 0.000 0.271 63 P C -0.323 176.967 177.300 -0.016 0.000 1.216 63 P CA -0.383 62.706 63.100 -0.018 0.000 0.776 63 P CB 1.178 32.866 31.700 -0.020 0.000 0.881 71 T N -0.362 114.187 114.554 -0.009 0.000 2.852 71 T HA 0.694 5.044 4.350 -0.000 0.000 0.281 71 T C 0.018 174.712 174.700 -0.010 0.000 0.993 71 T CA -0.335 61.758 62.100 -0.011 0.000 0.933 71 T CB 1.755 70.615 68.868 -0.013 0.000 1.187 71 T HN 0.602 nan 8.240 nan 0.000 0.559 75 T N 2.870 117.418 114.554 -0.010 0.000 2.823 75 T HA 0.828 5.178 4.350 -0.000 0.000 0.279 75 T C -0.434 174.261 174.700 -0.008 0.000 0.998 75 T CA -0.624 61.472 62.100 -0.006 0.000 0.994 75 T CB 1.453 70.321 68.868 0.000 0.000 0.960 75 T HN 1.024 nan 8.240 nan 0.000 0.448 76 R N 3.448 123.944 120.500 -0.007 0.000 2.930 76 R HA 0.494 4.834 4.340 -0.000 0.000 0.257 76 R C -0.495 175.810 176.300 0.009 0.000 1.107 76 R CA -1.013 55.082 56.100 -0.008 0.000 0.999 76 R CB 0.712 30.996 30.300 -0.025 0.000 1.209 76 R HN 0.649 nan 8.270 nan 0.000 0.486 77 N N 0.646 119.356 118.700 0.016 0.000 2.424 77 N HA 0.071 4.811 4.740 -0.000 0.000 0.257 77 N C 0.995 176.527 175.510 0.035 0.000 1.250 77 N CA -0.221 52.849 53.050 0.033 0.000 0.946 77 N CB 0.748 39.257 38.487 0.036 0.000 1.175 77 N HN 0.407 nan 8.380 nan 0.000 0.477 78 Q N -0.391 119.445 119.800 0.060 0.000 2.119 78 Q HA -0.018 4.322 4.340 -0.000 0.000 0.201 78 Q C -0.104 175.907 176.000 0.019 0.000 0.972 78 Q CA 0.867 56.695 55.803 0.041 0.000 0.847 78 Q CB 0.059 28.832 28.738 0.060 0.000 0.903 78 Q HN 0.737 nan 8.270 nan 0.000 0.433 79 S N -0.799 114.917 115.700 0.026 0.000 2.588 79 S HA 0.540 5.010 4.470 -0.000 0.000 0.269 79 S C -0.725 173.884 174.600 0.014 0.000 1.157 79 S CA -0.800 57.404 58.200 0.007 0.000 0.824 79 S CB 2.196 65.389 63.200 -0.011 0.000 1.126 79 S HN 0.129 nan 8.310 nan 0.000 0.464 80 T N -0.369 114.187 114.554 0.003 0.000 2.933 80 T HA 0.724 5.074 4.350 -0.000 0.000 0.305 80 T C -1.309 173.369 174.700 -0.035 0.000 1.092 80 T CA -0.729 61.376 62.100 0.009 0.000 1.008 80 T CB 1.402 70.305 68.868 0.058 0.000 1.102 80 T HN 1.088 nan 8.240 nan 0.000 0.469 81 L N 3.406 124.601 121.223 -0.047 0.000 2.365 81 L HA 0.911 5.251 4.340 -0.000 0.000 0.273 81 L C -1.086 175.738 176.870 -0.076 0.000 1.000 81 L CA -1.122 53.660 54.840 -0.097 0.000 0.819 81 L CB 1.427 43.407 42.059 -0.133 0.000 1.284 81 L HN 0.976 nan 8.230 nan 0.000 0.418 82 I N 0.310 120.829 120.570 -0.085 0.000 3.095 82 I HA 0.541 4.711 4.170 -0.000 0.000 0.310 82 I C -1.701 174.425 176.117 0.016 0.000 1.196 82 I CA -0.865 60.452 61.300 0.028 0.000 0.985 82 I CB 2.322 40.414 38.000 0.153 0.000 1.250 82 I HN 0.586 nan 8.210 nan 0.000 0.446 83 Y N 1.864 122.251 120.300 0.144 0.000 2.387 83 Y HA 0.570 5.120 4.550 -0.000 0.000 0.336 83 Y C -1.152 174.937 175.900 0.315 0.000 1.067 83 Y CA -0.493 57.718 58.100 0.184 0.000 1.114 83 Y CB 1.924 40.516 38.460 0.220 0.000 1.208 83 Y HN 0.529 nan 8.280 nan 0.000 0.458 84 Y N 4.441 124.920 120.300 0.297 0.000 2.406 84 Y HA 0.608 5.158 4.550 -0.000 0.000 0.340 84 Y C -2.077 173.943 175.900 0.200 0.000 0.975 84 Y CA -1.706 56.528 58.100 0.223 0.000 1.056 84 Y CB 1.506 40.026 38.460 0.100 0.000 1.210 84 Y HN 0.553 nan 8.280 nan 0.000 0.448 85 L N 6.744 127.812 121.223 -0.260 0.000 2.409 85 L HA 0.634 4.974 4.340 -0.000 0.000 0.272 85 L C -2.023 174.745 176.870 -0.169 0.000 0.980 85 L CA -0.422 54.343 54.840 -0.125 0.000 0.826 85 L CB 1.519 43.626 42.059 0.080 0.000 1.268 85 L HN 0.665 nan 8.230 nan 0.000 0.407 86 L N 4.067 125.269 121.223 -0.035 0.000 2.334 86 L HA 0.836 5.176 4.340 -0.000 0.000 0.275 86 L C -0.090 176.895 176.870 0.192 0.000 1.036 86 L CA -0.426 54.469 54.840 0.091 0.000 0.807 86 L CB 2.078 44.267 42.059 0.217 0.000 1.231 86 L HN 0.820 nan 8.230 nan 0.000 0.438 87 T N -2.205 112.463 114.554 0.189 0.000 2.821 87 T HA 0.368 4.718 4.350 -0.000 0.000 0.306 87 T C -2.418 172.355 174.700 0.122 0.000 1.313 87 T CA -1.418 60.761 62.100 0.132 0.000 1.012 87 T CB 2.013 70.939 68.868 0.097 0.000 1.298 87 T HN 0.315 nan 8.240 nan 0.000 0.502 88 P HA -0.117 nan 4.420 nan 0.000 0.219 88 P C 0.957 178.287 177.300 0.049 0.000 1.146 88 P CA 1.506 64.586 63.100 -0.033 0.000 0.808 88 P CB 0.004 31.447 31.700 -0.429 0.000 0.779 89 D N 1.040 121.470 120.400 0.051 0.000 2.092 89 D HA -0.112 4.528 4.640 -0.000 0.000 0.193 89 D C 0.090 176.462 176.300 0.119 0.000 0.994 89 D CA 1.455 55.511 54.000 0.093 0.000 0.828 89 D CB -0.044 40.847 40.800 0.152 0.000 0.963 89 D HN 0.160 nan 8.370 nan 0.000 0.450 90 S N -1.416 114.371 115.700 0.146 0.000 2.571 90 S HA 0.343 4.813 4.470 -0.000 0.000 0.238 90 S C -2.360 172.318 174.600 0.131 0.000 1.153 90 S CA -1.045 57.215 58.200 0.101 0.000 1.141 90 S CB 2.071 65.277 63.200 0.010 0.000 1.133 90 S HN 0.064 nan 8.310 nan 0.000 0.464 91 P HA 0.364 nan 4.420 nan 0.000 0.261 91 P C -0.122 177.296 177.300 0.197 0.000 1.268 91 P CA -0.006 63.218 63.100 0.206 0.000 0.833 91 P CB 0.206 32.075 31.700 0.281 0.000 1.231 92 I N -0.440 120.215 120.570 0.142 0.000 2.530 92 I HA 0.506 4.676 4.170 -0.000 0.000 0.297 92 I C 0.400 176.573 176.117 0.094 0.000 1.011 92 I CA -0.995 60.367 61.300 0.103 0.000 1.107 92 I CB 2.379 40.397 38.000 0.029 0.000 1.285 92 I HN -0.201 nan 8.210 nan 0.000 0.436 93 G N 5.307 114.162 108.800 0.091 0.000 3.205 93 G HA2 0.328 4.288 3.960 -0.000 0.000 0.343 93 G HA3 0.328 4.288 3.960 -0.000 0.000 0.343 93 G C -0.308 174.621 174.900 0.048 0.000 1.305 93 G CA -0.548 44.653 45.100 0.168 0.000 1.120 93 G HN 0.495 nan 8.290 nan 0.000 0.472 94 K N 1.314 121.712 120.400 -0.003 0.000 2.494 94 K HA -0.023 4.297 4.320 -0.000 0.000 0.273 94 K C -0.128 176.584 176.600 0.187 0.000 0.970 94 K CA 0.246 56.477 56.287 -0.094 0.000 0.963 94 K CB 0.980 33.283 32.500 -0.328 0.000 0.913 94 K HN 0.411 nan 8.250 nan 0.000 0.502 95 F N 3.813 123.851 119.950 0.147 0.000 2.549 95 F HA -0.131 4.396 4.527 -0.000 0.000 0.400 95 F C 1.294 177.407 175.800 0.521 0.000 1.011 95 F CA 0.492 58.643 58.000 0.252 0.000 1.148 95 F CB -0.037 38.982 39.000 0.033 0.000 0.993 95 F HN 0.546 nan 8.300 nan 0.000 0.540 96 H N 2.876 122.289 119.070 0.571 0.000 3.016 96 H HA 0.516 5.072 4.556 -0.000 0.000 0.362 96 H C -1.641 173.772 175.328 0.142 0.000 1.233 96 H CA -1.416 54.824 56.048 0.320 0.000 1.124 96 H CB 1.844 31.588 29.762 -0.030 0.000 1.850 96 H HN 0.487 nan 8.280 nan 0.000 0.549 97 K N 1.680 121.915 120.400 -0.276 0.000 2.328 97 K HA 0.359 4.679 4.320 -0.000 0.000 0.246 97 K C -1.228 175.130 176.600 -0.403 0.000 0.955 97 K CA -0.723 55.223 56.287 -0.568 0.000 0.817 97 K CB 1.882 33.724 32.500 -1.097 0.000 1.208 97 K HN 0.720 nan 8.250 nan 0.000 0.432 98 N N 3.605 122.127 118.700 -0.297 0.000 2.229 98 N HA 0.256 4.996 4.740 -0.000 0.000 0.298 98 N C 0.981 176.396 175.510 -0.158 0.000 1.114 98 N CA -0.522 52.431 53.050 -0.163 0.000 0.776 98 N CB 1.511 39.974 38.487 -0.041 0.000 1.501 98 N HN 0.476 nan 8.380 nan 0.000 0.474 99 I N 0.626 121.114 120.570 -0.135 0.000 2.252 99 I HA -0.110 4.060 4.170 -0.000 0.000 0.245 99 I C 0.612 176.674 176.117 -0.091 0.000 1.102 99 I CA 1.307 62.537 61.300 -0.117 0.000 1.385 99 I CB -0.520 37.414 38.000 -0.110 0.000 1.064 99 I HN 0.397 nan 8.210 nan 0.000 0.414 100 N N 1.478 120.131 118.700 -0.078 0.000 2.489 100 N HA 0.237 4.977 4.740 -0.000 0.000 0.284 100 N C -0.046 175.437 175.510 -0.045 0.000 1.158 100 N CA -0.530 52.486 53.050 -0.057 0.000 0.965 100 N CB 0.863 39.319 38.487 -0.052 0.000 1.195 100 N HN 0.196 nan 8.380 nan 0.000 0.506 101 R N 0.204 120.682 120.500 -0.037 0.000 2.590 101 R HA 0.447 4.787 4.340 -0.000 0.000 0.274 101 R C -0.181 176.100 176.300 -0.033 0.000 1.061 101 R CA 0.046 56.131 56.100 -0.025 0.000 1.081 101 R CB 0.307 30.595 30.300 -0.020 0.000 0.984 101 R HN 0.459 nan 8.270 nan 0.000 0.448 102 I N 3.248 123.809 120.570 -0.015 0.000 2.433 102 I HA 0.321 4.491 4.170 -0.000 0.000 0.292 102 I C -0.118 175.907 176.117 -0.153 0.000 1.001 102 I CA -1.086 60.152 61.300 -0.104 0.000 1.119 102 I CB 1.843 39.767 38.000 -0.127 0.000 1.289 102 I HN 0.517 nan 8.210 nan 0.000 0.438 103 I N 5.517 125.918 120.570 -0.282 0.000 2.365 103 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 103 I C -0.690 175.085 176.117 -0.571 0.000 1.004 103 I CA -0.416 60.714 61.300 -0.283 0.000 1.311 103 I CB 0.676 38.552 38.000 -0.207 0.000 1.401 103 I HN 0.491 nan 8.210 nan 0.000 0.491 104 H N 6.158 124.790 119.070 -0.730 0.000 2.489 104 H HA 0.563 5.119 4.556 -0.000 0.000 0.343 104 H C -0.776 173.985 175.328 -0.946 0.000 1.086 104 H CA -0.635 54.766 56.048 -1.078 0.000 1.198 104 H CB 1.712 30.125 29.762 -2.248 0.000 1.490 104 H HN 0.272 nan 8.280 nan 0.000 0.504 105 I N 3.596 123.899 120.570 -0.445 0.000 2.439 105 I HA 0.103 4.273 4.170 -0.000 0.000 0.285 105 I C -0.331 175.791 176.117 0.009 0.000 1.021 105 I CA -0.759 60.447 61.300 -0.156 0.000 1.091 105 I CB 1.338 39.288 38.000 -0.083 0.000 1.242 105 I HN 0.425 nan 8.210 nan 0.000 0.439 106 L N 6.978 128.327 121.223 0.210 0.000 2.456 106 L HA 0.161 4.501 4.340 -0.000 0.000 0.272 106 L C 0.839 177.803 176.870 0.157 0.000 1.189 106 L CA 1.162 56.119 54.840 0.195 0.000 0.846 106 L CB 0.609 42.691 42.059 0.039 0.000 1.111 106 L HN 0.690 nan 8.230 nan 0.000 0.475 107 Q N 2.951 122.820 119.800 0.115 0.000 2.534 107 Q HA 0.365 4.705 4.340 -0.000 0.000 0.252 107 Q C -0.387 175.708 176.000 0.158 0.000 0.850 107 Q CA -0.184 55.738 55.803 0.199 0.000 0.974 107 Q CB 0.997 29.829 28.738 0.156 0.000 1.205 107 Q HN 0.520 nan 8.270 nan 0.000 0.593 108 R N -0.549 119.885 120.500 -0.109 0.000 2.643 108 R HA 0.516 4.856 4.340 -0.000 0.000 0.269 108 R C -0.131 176.005 176.300 -0.273 0.000 1.037 108 R CA 0.319 56.184 56.100 -0.392 0.000 0.894 108 R CB 1.548 30.979 30.300 -1.449 0.000 1.238 108 R HN 0.365 nan 8.270 nan 0.000 0.459 109 G N 1.930 110.729 108.800 -0.003 0.000 2.593 109 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.237 109 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.237 109 G C -1.100 173.920 174.900 0.199 0.000 1.312 109 G CA -0.251 45.019 45.100 0.284 0.000 0.896 109 G HN 0.487 nan 8.290 nan 0.000 0.574 110 K N -0.693 119.761 120.400 0.090 0.000 2.527 110 K HA 0.689 5.009 4.320 -0.000 0.000 0.260 110 K C 0.096 176.079 176.600 -1.028 0.000 0.937 110 K CA -0.225 55.882 56.287 -0.299 0.000 0.826 110 K CB 2.188 34.586 32.500 -0.170 0.000 1.359 110 K HN 1.403 nan 8.250 nan 0.000 0.434 111 G N 0.534 108.444 108.800 -1.482 0.000 2.663 111 G HA2 0.480 4.440 3.960 -0.000 0.000 0.299 111 G HA3 0.480 4.440 3.960 -0.000 0.000 0.299 111 G C -1.951 172.370 174.900 -0.965 0.000 1.372 111 G CA -0.387 43.695 45.100 -1.696 0.000 0.781 111 G HN 0.425 nan 8.290 nan 0.000 0.491 112 Q N -1.044 118.187 119.800 -0.949 0.000 2.379 112 Q HA 0.648 4.988 4.340 -0.000 0.000 0.278 112 Q C -2.072 173.496 176.000 -0.720 0.000 1.068 112 Q CA -0.756 54.536 55.803 -0.850 0.000 0.816 112 Q CB 2.480 30.527 28.738 -1.150 0.000 1.387 112 Q HN 0.522 nan 8.270 nan 0.000 0.413 113 Y N 0.770 120.586 120.300 -0.806 0.000 2.429 113 Y HA 0.627 5.177 4.550 -0.000 0.000 0.342 113 Y C -0.756 174.902 175.900 -0.403 0.000 1.004 113 Y CA -0.641 57.086 58.100 -0.622 0.000 1.075 113 Y CB 2.314 40.205 38.460 -0.950 0.000 1.214 113 Y HN 0.381 nan 8.280 nan 0.000 0.455 114 V N 5.378 125.293 119.914 0.000 0.000 2.443 114 V HA 0.421 4.541 4.120 -0.000 0.000 0.293 114 V C -0.781 175.518 176.094 0.342 0.000 1.021 114 V CA -0.865 61.537 62.300 0.171 0.000 0.848 114 V CB 1.411 33.351 31.823 0.194 0.000 0.998 114 V HN 0.532 nan 8.190 nan 0.000 0.424 115 L N 5.233 126.654 121.223 0.331 0.000 2.322 115 L HA 0.704 5.044 4.340 -0.000 0.000 0.281 115 L C -0.654 176.345 176.870 0.215 0.000 1.014 115 L CA -0.920 54.084 54.840 0.274 0.000 0.815 115 L CB 2.058 44.232 42.059 0.191 0.000 1.247 115 L HN 0.302 nan 8.230 nan 0.000 0.421 116 V N 3.092 123.068 119.914 0.103 0.000 2.350 116 V HA 0.316 4.436 4.120 -0.000 0.000 0.285 116 V C -0.437 175.693 176.094 0.060 0.000 1.014 116 V CA -0.525 61.816 62.300 0.069 0.000 0.831 116 V CB 1.078 32.816 31.823 -0.142 0.000 1.000 116 V HN 0.410 nan 8.190 nan 0.000 0.433 117 Y N 7.162 127.520 120.300 0.095 0.000 2.326 117 Y HA 0.216 4.766 4.550 -0.000 0.000 0.333 117 Y C -0.714 175.233 175.900 0.077 0.000 1.240 117 Y CA -1.518 56.630 58.100 0.079 0.000 1.365 117 Y CB 0.505 39.002 38.460 0.062 0.000 1.289 117 Y HN 0.424 nan 8.280 nan 0.000 0.548 118 P HA -0.208 nan 4.420 nan 0.000 0.218 118 P C 0.565 177.940 177.300 0.125 0.000 1.148 118 P CA 1.953 65.134 63.100 0.135 0.000 0.822 118 P CB 0.132 31.881 31.700 0.083 0.000 0.784 119 D N -1.311 119.172 120.400 0.138 0.000 2.363 119 D HA -0.018 4.622 4.640 -0.000 0.000 0.226 119 D C 1.402 177.754 176.300 0.087 0.000 1.020 119 D CA 1.014 55.068 54.000 0.091 0.000 0.892 119 D CB -0.581 40.259 40.800 0.066 0.000 0.900 119 D HN 0.296 nan 8.370 nan 0.000 0.531 120 G N 0.920 109.789 108.800 0.115 0.000 2.179 120 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.220 120 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.220 120 G C 0.085 175.044 174.900 0.098 0.000 0.990 120 G CA 0.160 45.314 45.100 0.089 0.000 0.646 120 G HN 0.589 nan 8.290 nan 0.000 0.517 121 Q N 0.762 120.642 119.800 0.133 0.000 2.313 121 Q HA 0.512 4.852 4.340 -0.000 0.000 0.266 121 Q C -0.157 175.971 176.000 0.213 0.000 0.989 121 Q CA -0.236 55.641 55.803 0.124 0.000 0.890 121 Q CB 0.997 29.757 28.738 0.037 0.000 1.200 121 Q HN 0.247 nan 8.270 nan 0.000 0.396 122 V N 4.563 124.575 119.914 0.163 0.000 2.483 122 V HA 0.462 4.582 4.120 -0.000 0.000 0.295 122 V C -0.419 175.807 176.094 0.220 0.000 1.035 122 V CA -0.566 61.852 62.300 0.198 0.000 0.896 122 V CB 1.643 33.552 31.823 0.143 0.000 0.986 122 V HN 0.769 nan 8.190 nan 0.000 0.447 123 K N 2.166 122.741 120.400 0.293 0.000 2.427 123 K HA 0.700 5.020 4.320 -0.000 0.000 0.252 123 K C -1.112 175.668 176.600 0.300 0.000 0.931 123 K CA -0.262 56.207 56.287 0.303 0.000 0.793 123 K CB 1.955 34.702 32.500 0.412 0.000 1.211 123 K HN 0.721 nan 8.250 nan 0.000 0.426 124 S N 3.979 119.835 115.700 0.260 0.000 2.575 124 S HA 0.776 5.246 4.470 -0.000 0.000 0.278 124 S C -1.551 173.165 174.600 0.194 0.000 1.139 124 S CA -0.710 57.591 58.200 0.168 0.000 0.954 124 S CB 0.369 63.655 63.200 0.142 0.000 1.054 124 S HN 0.502 nan 8.310 nan 0.000 0.483 125 F N 1.301 121.265 119.950 0.024 0.000 2.662 125 F HA 0.740 5.267 4.527 -0.000 0.000 0.312 125 F C -0.938 174.782 175.800 -0.133 0.000 1.113 125 F CA -1.162 56.807 58.000 -0.051 0.000 0.951 125 F CB 1.018 39.972 39.000 -0.077 0.000 1.344 125 F HN 0.378 nan 8.300 nan 0.000 0.462 126 K N 1.387 121.789 120.400 0.003 0.000 2.123 126 K HA 0.725 5.045 4.320 -0.000 0.000 0.259 126 K C -1.438 175.082 176.600 -0.133 0.000 0.960 126 K CA -1.097 55.088 56.287 -0.169 0.000 0.872 126 K CB 2.385 34.803 32.500 -0.136 0.000 1.079 126 K HN 0.543 nan 8.250 nan 0.000 0.440 127 V N 1.850 121.591 119.914 -0.288 0.000 2.384 127 V HA 0.723 4.843 4.120 -0.000 0.000 0.287 127 V C 0.268 176.254 176.094 -0.182 0.000 1.020 127 V CA -0.419 61.725 62.300 -0.260 0.000 0.850 127 V CB 1.163 32.830 31.823 -0.259 0.000 0.987 127 V HN 1.029 nan 8.190 nan 0.000 0.436 128 G N 2.660 111.376 108.800 -0.140 0.000 2.441 128 G HA2 0.407 4.367 3.960 -0.000 0.000 0.294 128 G HA3 0.407 4.367 3.960 -0.000 0.000 0.294 128 G C -0.708 174.098 174.900 -0.157 0.000 1.393 128 G CA -0.595 44.404 45.100 -0.168 0.000 0.796 128 G HN 0.368 nan 8.290 nan 0.000 0.494 129 F N -0.362 119.667 119.950 0.130 0.000 2.732 129 F HA 0.246 4.773 4.527 -0.000 0.000 0.303 129 F C 1.111 177.005 175.800 0.156 0.000 1.110 129 F CA -0.123 57.969 58.000 0.154 0.000 1.355 129 F CB 0.907 39.989 39.000 0.135 0.000 1.081 129 F HN 0.262 nan 8.300 nan 0.000 0.565 130 D N 0.068 120.605 120.400 0.228 0.000 2.639 130 D HA -0.007 4.633 4.640 -0.000 0.000 0.233 130 D C 1.181 177.519 176.300 0.064 0.000 1.161 130 D CA -0.404 53.656 54.000 0.100 0.000 1.003 130 D CB -0.190 40.635 40.800 0.042 0.000 1.034 130 D HN 0.398 nan 8.370 nan 0.000 0.514 131 Y N 1.242 121.603 120.300 0.102 0.000 2.274 131 Y HA -0.076 4.474 4.550 -0.000 0.000 0.290 131 Y C 1.661 177.592 175.900 0.051 0.000 1.145 131 Y CA 0.966 59.111 58.100 0.075 0.000 1.203 131 Y CB -0.307 38.205 38.460 0.088 0.000 0.984 131 Y HN 0.011 nan 8.280 nan 0.000 0.533 132 K N 0.453 120.483 120.400 -0.616 0.000 2.103 132 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 132 K C 0.913 177.439 176.600 -0.124 0.000 1.048 132 K CA 1.425 57.485 56.287 -0.378 0.000 0.930 132 K CB -0.247 31.991 32.500 -0.437 0.000 0.716 132 K HN 0.378 nan 8.250 nan 0.000 0.444 133 N N 0.296 118.941 118.700 -0.092 0.000 2.346 133 N HA 0.026 4.766 4.740 -0.000 0.000 0.225 133 N C 0.084 175.596 175.510 0.003 0.000 1.144 133 N CA 0.583 53.612 53.050 -0.034 0.000 0.837 133 N CB 0.978 39.446 38.487 -0.031 0.000 1.069 133 N HN 0.344 nan 8.380 nan 0.000 0.487 134 G N 1.210 110.027 108.800 0.029 0.000 2.246 134 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.273 134 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.273 134 G C -0.263 174.672 174.900 0.058 0.000 1.055 134 G CA -0.012 45.120 45.100 0.054 0.000 0.851 134 G HN 0.422 nan 8.290 nan 0.000 0.500 135 E N -0.648 119.597 120.200 0.075 0.000 2.156 135 E HA 0.497 4.847 4.350 -0.000 0.000 0.279 135 E C 0.215 176.866 176.600 0.085 0.000 0.965 135 E CA -0.779 55.654 56.400 0.055 0.000 0.789 135 E CB 2.112 31.835 29.700 0.038 0.000 1.098 135 E HN 0.096 nan 8.360 nan 0.000 0.397 136 V N 2.623 122.559 119.914 0.037 0.000 2.607 136 V HA 0.064 4.184 4.120 -0.000 0.000 0.289 136 V C 0.854 176.995 176.094 0.078 0.000 1.053 136 V CA 0.275 62.604 62.300 0.049 0.000 0.996 136 V CB 1.627 33.425 31.823 -0.041 0.000 0.995 136 V HN 0.861 nan 8.190 nan 0.000 0.476 137 S N 2.846 118.666 115.700 0.199 0.000 2.701 137 S HA 0.312 4.782 4.470 -0.000 0.000 0.242 137 S C 0.028 174.886 174.600 0.429 0.000 1.025 137 S CA -0.309 58.035 58.200 0.241 0.000 1.016 137 S CB 0.101 63.442 63.200 0.236 0.000 0.977 137 S HN 0.769 nan 8.310 nan 0.000 0.546 138 Q N 0.077 120.190 119.800 0.521 0.000 2.380 138 Q HA 0.484 4.824 4.340 -0.000 0.000 0.245 138 Q C -2.304 173.961 176.000 0.442 0.000 0.893 138 Q CA -0.718 55.310 55.803 0.374 0.000 0.922 138 Q CB 1.136 29.976 28.738 0.170 0.000 1.432 138 Q HN 0.628 nan 8.270 nan 0.000 0.434 139 W N 2.137 123.432 121.300 -0.009 0.000 3.118 139 W HA 0.796 5.456 4.660 -0.000 0.000 0.328 139 W C -2.050 174.471 176.519 0.004 0.000 1.239 139 W CA -0.997 56.300 57.345 -0.080 0.000 1.176 139 W CB 0.903 30.247 29.460 -0.193 0.000 1.433 139 W HN 0.213 nan 8.180 nan 0.000 0.562 140 V N 3.289 123.245 119.914 0.070 0.000 2.540 140 V HA 0.583 4.703 4.120 -0.000 0.000 0.302 140 V C -0.767 175.382 176.094 0.093 0.000 1.035 140 V CA -1.065 61.262 62.300 0.044 0.000 0.873 140 V CB 1.365 33.199 31.823 0.018 0.000 0.992 140 V HN 0.629 nan 8.190 nan 0.000 0.428 141 V N 7.337 127.317 119.914 0.110 0.000 2.378 141 V HA 0.628 4.748 4.120 -0.000 0.000 0.288 141 V C -2.458 173.660 176.094 0.040 0.000 1.016 141 V CA -2.331 60.025 62.300 0.094 0.000 0.840 141 V CB 1.996 33.886 31.823 0.112 0.000 0.994 141 V HN 0.795 nan 8.190 nan 0.000 0.431 142 P HA 0.180 nan 4.420 nan 0.000 0.266 142 P C 0.376 177.643 177.300 -0.055 0.000 1.193 142 P CA 0.536 63.636 63.100 -0.001 0.000 0.770 142 P CB 0.403 32.131 31.700 0.045 0.000 0.836 143 G N 1.308 110.075 108.800 -0.055 0.000 2.554 143 G HA2 0.343 4.303 3.960 -0.000 0.000 0.238 143 G HA3 0.343 4.303 3.960 -0.000 0.000 0.238 143 G C 1.039 175.865 174.900 -0.123 0.000 1.259 143 G CA 0.193 45.238 45.100 -0.093 0.000 0.843 143 G HN 0.856 nan 8.290 nan 0.000 0.582 144 G N -0.575 108.110 108.800 -0.192 0.000 2.253 144 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.251 144 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.251 144 G C 0.380 175.096 174.900 -0.307 0.000 0.998 144 G CA 0.393 45.354 45.100 -0.231 0.000 0.621 144 G HN 1.328 nan 8.290 nan 0.000 0.524 145 V N 2.161 121.902 119.914 -0.287 0.000 2.432 145 V HA 0.555 4.675 4.120 -0.000 0.000 0.271 145 V C 0.673 176.585 176.094 -0.304 0.000 1.046 145 V CA -0.608 61.490 62.300 -0.335 0.000 0.945 145 V CB 0.841 32.382 31.823 -0.471 0.000 0.992 145 V HN 0.235 nan 8.190 nan 0.000 0.471 146 F N 5.020 124.864 119.950 -0.177 0.000 2.518 146 F HA 0.366 4.893 4.527 -0.000 0.000 0.359 146 F C 0.664 176.473 175.800 0.015 0.000 1.118 146 F CA 0.247 58.183 58.000 -0.107 0.000 1.287 146 F CB 0.670 39.564 39.000 -0.177 0.000 1.132 146 F HN 0.497 nan 8.300 nan 0.000 0.587 147 K N 2.453 123.039 120.400 0.310 0.000 2.508 147 K HA 0.942 5.262 4.320 -0.000 0.000 0.260 147 K C -1.917 174.873 176.600 0.317 0.000 0.949 147 K CA -1.038 55.447 56.287 0.329 0.000 0.834 147 K CB 2.344 34.962 32.500 0.197 0.000 1.365 147 K HN 0.631 nan 8.250 nan 0.000 0.437 148 A N 0.730 123.597 122.820 0.078 0.000 2.594 148 A HA 0.812 5.132 4.320 -0.000 0.000 0.291 148 A C -1.358 176.030 177.584 -0.327 0.000 1.105 148 A CA -0.435 51.428 52.037 -0.289 0.000 0.694 148 A CB 1.769 20.033 19.000 -1.228 0.000 1.291 148 A HN 1.120 nan 8.150 nan 0.000 0.410 149 S N -0.551 114.954 115.700 -0.326 0.000 2.537 149 S HA 0.850 5.320 4.470 -0.000 0.000 0.271 149 S C -0.967 173.596 174.600 -0.061 0.000 1.148 149 S CA -0.594 57.337 58.200 -0.449 0.000 0.868 149 S CB 1.045 63.638 63.200 -1.011 0.000 1.115 149 S HN 1.934 nan 8.310 nan 0.000 0.461 150 F N 0.586 120.413 119.950 -0.205 0.000 2.599 150 F HA 0.706 5.233 4.527 -0.000 0.000 0.311 150 F C -0.748 175.009 175.800 -0.072 0.000 1.076 150 F CA -1.579 56.383 58.000 -0.064 0.000 0.937 150 F CB 0.975 39.987 39.000 0.019 0.000 1.282 150 F HN 0.753 nan 8.300 nan 0.000 0.460 151 L N 3.773 125.061 121.223 0.108 0.000 2.456 151 L HA 0.376 4.716 4.340 -0.000 0.000 0.272 151 L C -1.110 175.725 176.870 -0.059 0.000 1.189 151 L CA -0.168 54.683 54.840 0.018 0.000 0.846 151 L CB 0.933 43.134 42.059 0.237 0.000 1.111 151 L HN 0.751 nan 8.230 nan 0.000 0.475 152 L N 6.975 128.078 121.223 -0.199 0.000 2.322 152 L HA 0.480 4.820 4.340 -0.000 0.000 0.281 152 L C -2.030 174.848 176.870 0.014 0.000 1.014 152 L CA -2.031 52.717 54.840 -0.152 0.000 0.815 152 L CB 1.899 43.789 42.059 -0.281 0.000 1.247 152 L HN 0.530 nan 8.230 nan 0.000 0.421 153 P HA 0.023 nan 4.420 nan 0.000 0.266 153 P C -1.450 175.930 177.300 0.133 0.000 1.195 153 P CA 0.024 63.268 63.100 0.240 0.000 0.768 153 P CB 0.424 32.247 31.700 0.204 0.000 0.838 154 N N -0.920 117.871 118.700 0.152 0.000 2.827 154 N HA 0.201 4.941 4.740 -0.000 0.000 0.248 154 N C -1.261 174.316 175.510 0.111 0.000 1.074 154 N CA -0.930 52.189 53.050 0.115 0.000 1.042 154 N CB 1.334 39.890 38.487 0.116 0.000 1.684 154 N HN 0.362 nan 8.380 nan 0.000 0.542 155 E N 0.836 121.092 120.200 0.093 0.000 2.359 155 E HA 0.173 4.523 4.350 -0.000 0.000 0.255 155 E C 0.074 176.745 176.600 0.118 0.000 1.191 155 E CA 0.353 56.798 56.400 0.075 0.000 0.952 155 E CB 0.635 30.369 29.700 0.058 0.000 1.152 155 E HN 0.917 nan 8.360 nan 0.000 0.496 156 E N -0.713 119.558 120.200 0.119 0.000 4.459 156 E HA -0.280 4.070 4.350 -0.000 0.000 0.312 156 E C -0.315 176.460 176.600 0.291 0.000 0.670 156 E CA 1.231 57.736 56.400 0.176 0.000 1.781 156 E CB -1.214 28.596 29.700 0.184 0.000 1.823 156 E HN 0.405 nan 8.360 nan 0.000 0.453 157 F N 2.430 122.418 119.950 0.064 0.000 2.538 157 F HA 0.300 4.827 4.527 -0.000 0.000 0.390 157 F C -0.887 174.928 175.800 0.024 0.000 1.448 157 F CA -0.032 58.003 58.000 0.058 0.000 1.115 157 F CB 0.648 39.711 39.000 0.105 0.000 1.268 157 F HN 0.049 nan 8.300 nan 0.000 0.515 158 D N 1.685 121.986 120.400 -0.166 0.000 2.745 158 D HA -0.294 4.346 4.640 -0.000 0.000 0.225 158 D C 0.143 176.319 176.300 -0.206 0.000 1.212 158 D CA 1.356 55.229 54.000 -0.212 0.000 0.632 158 D CB -0.915 39.705 40.800 -0.300 0.000 0.994 158 D HN 0.540 nan 8.370 nan 0.000 0.407 159 N N -1.838 116.820 118.700 -0.070 0.000 2.735 159 N HA -0.170 4.570 4.740 -0.000 0.000 0.248 159 N C 0.544 176.060 175.510 0.011 0.000 1.083 159 N CA 1.530 54.569 53.050 -0.017 0.000 0.703 159 N CB -1.125 37.250 38.487 -0.187 0.000 1.005 159 N HN 0.598 nan 8.380 nan 0.000 0.550 160 G N -0.888 107.954 108.800 0.070 0.000 2.568 160 G HA2 0.706 4.666 3.960 -0.000 0.000 0.313 160 G HA3 0.706 4.666 3.960 -0.000 0.000 0.313 160 G C -1.434 173.876 174.900 0.683 0.000 1.227 160 G CA -0.503 44.731 45.100 0.224 0.000 0.979 160 G HN 0.105 nan 8.290 nan 0.000 0.486 161 F N 1.323 121.504 119.950 0.385 0.000 2.716 161 F HA 0.521 5.048 4.527 -0.000 0.000 0.354 161 F C -1.237 174.690 175.800 0.212 0.000 1.168 161 F CA -1.623 56.528 58.000 0.252 0.000 1.045 161 F CB 1.271 40.359 39.000 0.148 0.000 1.311 161 F HN 0.319 nan 8.300 nan 0.000 0.477 162 L N 8.329 129.546 121.223 -0.010 0.000 2.313 162 L HA 0.699 5.039 4.340 -0.000 0.000 0.283 162 L C -0.914 175.878 176.870 -0.129 0.000 1.013 162 L CA -0.647 54.147 54.840 -0.076 0.000 0.816 162 L CB 1.435 43.467 42.059 -0.046 0.000 1.236 162 L HN 0.731 nan 8.230 nan 0.000 0.419 163 I N 0.434 120.971 120.570 -0.056 0.000 3.174 163 I HA 0.603 4.773 4.170 -0.000 0.000 0.313 163 I C -0.909 175.268 176.117 0.099 0.000 1.155 163 I CA -0.616 60.689 61.300 0.009 0.000 0.977 163 I CB 2.527 40.526 38.000 -0.002 0.000 1.248 163 I HN 0.356 nan 8.210 nan 0.000 0.453 164 S N 1.221 116.917 115.700 -0.006 0.000 2.537 164 S HA 0.528 4.998 4.470 -0.000 0.000 0.301 164 S C -0.910 173.576 174.600 -0.189 0.000 1.092 164 S CA -0.576 57.566 58.200 -0.096 0.000 1.048 164 S CB 1.535 64.635 63.200 -0.166 0.000 1.053 164 S HN 0.643 nan 8.310 nan 0.000 0.501 165 E N 1.318 121.389 120.200 -0.214 0.000 2.256 165 E HA 0.527 4.877 4.350 -0.000 0.000 0.268 165 E C -1.538 174.901 176.600 -0.267 0.000 0.877 165 E CA -0.618 55.580 56.400 -0.338 0.000 0.757 165 E CB 2.027 31.502 29.700 -0.376 0.000 1.183 165 E HN 0.280 nan 8.360 nan 0.000 0.418 166 V N 3.317 123.065 119.914 -0.278 0.000 2.487 166 V HA 0.365 4.485 4.120 -0.000 0.000 0.298 166 V C -0.414 175.584 176.094 -0.160 0.000 1.028 166 V CA -0.830 61.360 62.300 -0.183 0.000 0.860 166 V CB 1.680 33.411 31.823 -0.153 0.000 0.991 166 V HN 0.403 nan 8.190 nan 0.000 0.427 167 V N 5.181 125.037 119.914 -0.095 0.000 2.459 167 V HA 0.646 4.766 4.120 -0.000 0.000 0.295 167 V C -0.381 175.693 176.094 -0.033 0.000 1.029 167 V CA -0.623 61.646 62.300 -0.052 0.000 0.874 167 V CB 1.869 33.708 31.823 0.026 0.000 0.985 167 V HN 0.592 nan 8.190 nan 0.000 0.438 168 V N 6.060 125.951 119.914 -0.039 0.000 2.524 168 V HA 0.401 4.521 4.120 -0.000 0.000 0.297 168 V C -2.391 173.682 176.094 -0.035 0.000 1.035 168 V CA -1.518 60.761 62.300 -0.034 0.000 0.867 168 V CB 1.988 33.786 31.823 -0.041 0.000 1.004 168 V HN 0.732 nan 8.190 nan 0.000 0.426 169 P HA 0.209 nan 4.420 nan 0.000 0.271 169 P C 0.476 177.764 177.300 -0.020 0.000 1.244 169 P CA 0.102 63.187 63.100 -0.026 0.000 0.793 169 P CB 0.491 32.172 31.700 -0.031 0.000 0.984 170 G N 0.514 109.312 108.800 -0.004 0.000 2.414 170 G HA2 0.066 4.026 3.960 -0.000 0.000 0.236 170 G HA3 0.066 4.026 3.960 -0.000 0.000 0.236 170 G C -0.383 174.532 174.900 0.025 0.000 1.293 170 G CA -0.304 44.810 45.100 0.024 0.000 0.869 170 G HN 0.382 nan 8.290 nan 0.000 0.556 171 F N 1.600 121.501 119.950 -0.082 0.000 2.629 171 F HA 0.179 4.706 4.527 -0.000 0.000 0.369 171 F C 0.519 176.252 175.800 -0.112 0.000 1.125 171 F CA 0.771 58.697 58.000 -0.123 0.000 1.330 171 F CB 0.731 39.627 39.000 -0.175 0.000 1.071 171 F HN 0.401 nan 8.300 nan 0.000 0.595 172 D N 5.260 124.997 120.400 -1.105 0.000 2.861 172 D HA 0.056 4.696 4.640 -0.000 0.000 0.216 172 D C 0.319 176.069 176.300 -0.918 0.000 1.323 172 D CA -0.407 53.209 54.000 -0.639 0.000 0.917 172 D CB 0.714 41.340 40.800 -0.289 0.000 1.582 172 D HN 0.453 nan 8.370 nan 0.000 0.576 173 F N 1.499 121.168 119.950 -0.469 0.000 2.287 173 F HA -0.134 4.393 4.527 -0.000 0.000 0.301 173 F C 2.312 178.016 175.800 -0.160 0.000 1.069 173 F CA 0.933 58.785 58.000 -0.247 0.000 1.372 173 F CB 0.257 39.246 39.000 -0.019 0.000 1.056 173 F HN 0.404 nan 8.300 nan 0.000 0.523 174 E N -0.145 120.046 120.200 -0.016 0.000 2.409 174 E HA -0.156 4.194 4.350 -0.000 0.000 0.198 174 E C 0.820 177.378 176.600 -0.070 0.000 1.024 174 E CA 0.916 57.308 56.400 -0.014 0.000 0.861 174 E CB -0.236 29.448 29.700 -0.027 0.000 0.788 174 E HN 0.521 nan 8.360 nan 0.000 0.521 175 D N -0.885 119.405 120.400 -0.184 0.000 2.398 175 D HA 0.014 4.654 4.640 -0.000 0.000 0.210 175 D C 0.248 176.457 176.300 -0.151 0.000 1.094 175 D CA 0.101 53.984 54.000 -0.194 0.000 0.839 175 D CB 0.086 40.719 40.800 -0.278 0.000 0.963 175 D HN 0.221 nan 8.370 nan 0.000 0.506 176 H N 0.764 119.711 119.070 -0.205 0.000 2.458 176 H HA 0.479 5.035 4.556 -0.000 0.000 0.330 176 H C -0.625 174.688 175.328 -0.024 0.000 1.111 176 H CA -0.262 55.739 56.048 -0.079 0.000 1.245 176 H CB 0.983 30.752 29.762 0.012 0.000 1.456 176 H HN -0.164 nan 8.280 nan 0.000 0.488 177 T N 2.839 117.145 114.554 -0.414 0.000 3.071 177 T HA 0.315 4.665 4.350 -0.000 0.000 0.311 177 T C -0.824 173.832 174.700 -0.074 0.000 1.042 177 T CA -0.793 61.231 62.100 -0.127 0.000 1.028 177 T CB 0.171 69.029 68.868 -0.016 0.000 1.068 177 T HN 0.339 nan 8.240 nan 0.000 0.451 178 F N 2.168 122.269 119.950 0.252 0.000 2.429 178 F HA 0.367 4.894 4.527 -0.000 0.000 0.348 178 F C 1.083 177.125 175.800 0.403 0.000 1.109 178 F CA -1.133 57.096 58.000 0.383 0.000 1.232 178 F CB 0.867 40.091 39.000 0.373 0.000 1.157 178 F HN 0.479 nan 8.300 nan 0.000 0.564 179 L N 4.502 126.112 121.223 0.646 0.000 2.462 179 L HA 0.084 4.424 4.340 -0.000 0.000 0.272 179 L C -0.063 176.937 176.870 0.217 0.000 1.166 179 L CA -0.346 54.592 54.840 0.164 0.000 0.880 179 L CB 0.310 42.242 42.059 -0.211 0.000 1.142 179 L HN 0.616 nan 8.230 nan 0.000 0.473 180 K N 5.688 126.168 120.400 0.133 0.000 2.121 180 K HA 0.247 4.567 4.320 -0.000 0.000 0.235 180 K C 0.655 177.302 176.600 0.078 0.000 1.200 180 K CA 0.438 56.797 56.287 0.121 0.000 1.115 180 K CB -0.260 32.306 32.500 0.109 0.000 1.474 180 K HN 0.928 nan 8.250 nan 0.000 0.295 181 G N 1.864 110.727 108.800 0.105 0.000 2.749 181 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.242 181 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.242 181 G C 0.560 175.479 174.900 0.031 0.000 1.364 181 G CA 0.031 45.178 45.100 0.079 0.000 0.888 181 G HN 0.687 nan 8.290 nan 0.000 0.566 182 E N -0.535 119.677 120.200 0.020 0.000 2.418 182 E HA -0.068 4.282 4.350 -0.000 0.000 0.197 182 E C 1.675 178.251 176.600 -0.040 0.000 1.026 182 E CA 0.950 57.345 56.400 -0.009 0.000 0.862 182 E CB -0.109 29.591 29.700 0.000 0.000 0.799 182 E HN 0.517 nan 8.360 nan 0.000 0.518 183 D N 0.959 121.346 120.400 -0.021 0.000 2.081 183 D HA -0.218 4.422 4.640 -0.000 0.000 0.194 183 D C 1.674 177.956 176.300 -0.029 0.000 0.986 183 D CA 1.124 55.101 54.000 -0.039 0.000 0.837 183 D CB -0.241 40.581 40.800 0.036 0.000 0.985 183 D HN 0.307 nan 8.370 nan 0.000 0.448 184 E N 0.495 120.741 120.200 0.078 0.000 2.267 184 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 184 E C 2.348 178.932 176.600 -0.027 0.000 0.998 184 E CA 0.217 56.693 56.400 0.126 0.000 0.830 184 E CB -0.050 29.672 29.700 0.037 0.000 0.751 184 E HN 0.212 nan 8.360 nan 0.000 0.491 185 L N 0.350 121.505 121.223 -0.114 0.000 2.072 185 L HA -0.170 4.170 4.340 -0.000 0.000 0.205 185 L C 2.361 179.160 176.870 -0.118 0.000 1.079 185 L CA 1.229 55.965 54.840 -0.173 0.000 0.752 185 L CB -0.121 41.848 42.059 -0.150 0.000 0.906 185 L HN 0.085 nan 8.230 nan 0.000 0.436 186 K N -1.139 119.180 120.400 -0.134 0.000 2.103 186 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 186 K C 2.022 178.529 176.600 -0.155 0.000 1.048 186 K CA 1.168 57.356 56.287 -0.165 0.000 0.930 186 K CB -0.230 32.122 32.500 -0.247 0.000 0.716 186 K HN 0.414 nan 8.250 nan 0.000 0.444 187 H N 0.434 119.481 119.070 -0.038 0.000 2.389 187 H HA -0.050 4.506 4.556 -0.000 0.000 0.299 187 H C 2.145 177.458 175.328 -0.025 0.000 1.081 187 H CA 1.081 57.114 56.048 -0.024 0.000 1.345 187 H CB 0.003 29.754 29.762 -0.018 0.000 1.393 187 H HN 0.140 nan 8.280 nan 0.000 0.520 188 L N 0.315 121.573 121.223 0.060 0.000 2.162 188 L HA -0.048 4.292 4.340 -0.000 0.000 0.205 188 L C 1.774 178.644 176.870 0.001 0.000 1.086 188 L CA 0.744 55.594 54.840 0.017 0.000 0.778 188 L CB 0.319 42.346 42.059 -0.053 0.000 0.928 188 L HN 0.123 nan 8.230 nan 0.000 0.446 189 V N -4.097 115.801 119.914 -0.027 0.000 3.252 189 V HA 0.601 4.721 4.120 -0.000 0.000 0.320 189 V C 0.495 176.582 176.094 -0.011 0.000 1.459 189 V CA -0.112 62.180 62.300 -0.014 0.000 1.095 189 V CB -0.407 31.400 31.823 -0.026 0.000 0.997 189 V HN 0.337 nan 8.190 nan 0.000 0.469 190 G N 1.944 110.732 108.800 -0.020 0.000 2.733 190 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.686 190 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.686 190 G C -1.285 173.593 174.900 -0.037 0.000 1.373 190 G CA -0.078 45.008 45.100 -0.024 0.000 0.838 190 G HN 0.331 nan 8.290 nan 0.000 0.588 191 P HA -0.083 nan 4.420 nan 0.000 0.216 191 P C 1.332 178.620 177.300 -0.019 0.000 1.153 191 P CA 1.532 64.608 63.100 -0.040 0.000 0.844 191 P CB 0.136 31.811 31.700 -0.041 0.000 0.787 192 E N 0.345 120.539 120.200 -0.011 0.000 2.085 192 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 192 E C 2.057 178.662 176.600 0.008 0.000 0.994 192 E CA 1.487 57.886 56.400 -0.001 0.000 0.801 192 E CB -0.112 29.588 29.700 0.001 0.000 0.743 192 E HN 0.060 nan 8.360 nan 0.000 0.453 193 K N 0.414 120.820 120.400 0.010 0.000 2.044 193 K HA 0.043 4.363 4.320 -0.000 0.000 0.204 193 K C 1.926 178.542 176.600 0.028 0.000 1.049 193 K CA 1.392 57.694 56.287 0.024 0.000 0.945 193 K CB -0.624 31.891 32.500 0.024 0.000 0.724 193 K HN 0.062 nan 8.250 nan 0.000 0.440 194 A N 1.003 123.825 122.820 0.003 0.000 1.915 194 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 194 A C 2.401 179.999 177.584 0.025 0.000 1.198 194 A CA 2.662 54.696 52.037 -0.005 0.000 0.647 194 A CB -1.357 17.619 19.000 -0.040 0.000 0.825 194 A HN 0.456 nan 8.150 nan 0.000 0.456 195 A N -0.496 122.336 122.820 0.019 0.000 1.883 195 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 195 A C 2.071 179.692 177.584 0.061 0.000 1.186 195 A CA 2.074 54.128 52.037 0.029 0.000 0.624 195 A CB -0.673 18.335 19.000 0.012 0.000 0.822 195 A HN 0.748 nan 8.150 nan 0.000 0.444 196 E N -0.105 120.133 120.200 0.063 0.000 2.085 196 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 196 E C 1.395 178.113 176.600 0.197 0.000 0.994 196 E CA 1.346 57.800 56.400 0.091 0.000 0.801 196 E CB -0.223 29.519 29.700 0.071 0.000 0.743 196 E HN 0.623 nan 8.360 nan 0.000 0.453 197 L N 0.305 121.633 121.223 0.175 0.000 2.611 197 L HA 0.248 4.588 4.340 -0.000 0.000 0.229 197 L C 2.135 179.069 176.870 0.107 0.000 1.137 197 L CA 0.110 55.057 54.840 0.178 0.000 0.901 197 L CB 0.103 42.302 42.059 0.234 0.000 1.098 197 L HN 0.152 nan 8.230 nan 0.000 0.456 198 A N 1.334 124.240 122.820 0.142 0.000 1.978 198 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 198 A C 2.050 179.672 177.584 0.063 0.000 1.170 198 A CA 1.538 53.630 52.037 0.092 0.000 0.636 198 A CB -0.735 18.315 19.000 0.083 0.000 0.810 198 A HN 0.620 nan 8.150 nan 0.000 0.448 199 F N -1.145 118.768 119.950 -0.063 0.000 2.546 199 F HA 0.142 4.669 4.527 -0.000 0.000 0.298 199 F C 1.108 176.827 175.800 -0.136 0.000 1.120 199 F CA 0.678 58.616 58.000 -0.103 0.000 1.456 199 F CB -0.321 38.589 39.000 -0.149 0.000 1.088 199 F HN 0.052 nan 8.300 nan 0.000 0.572 200 L N 0.554 121.236 121.223 -0.902 0.000 2.628 200 L HA 0.469 4.809 4.340 -0.000 0.000 0.229 200 L C 0.786 177.381 176.870 -0.459 0.000 1.137 200 L CA -0.127 54.166 54.840 -0.913 0.000 0.909 200 L CB -0.400 40.874 42.059 -1.309 0.000 1.137 200 L HN 0.288 nan 8.230 nan 0.000 0.470 201 A N -1.952 120.761 122.820 -0.178 0.000 2.430 201 A HA 0.581 4.901 4.320 -0.000 0.000 0.300 201 A C -0.376 177.158 177.584 -0.082 0.000 1.124 201 A CA -0.633 51.390 52.037 -0.024 0.000 0.766 201 A CB 0.785 19.872 19.000 0.146 0.000 1.328 201 A HN 0.024 nan 8.150 nan 0.000 0.424 202 H N 0.000 119.084 119.070 0.024 0.000 2.539 202 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 202 H CA 0.000 56.031 56.048 -0.028 0.000 1.023 202 H CB 0.000 29.716 29.762 -0.077 0.000 1.292 202 H HN 0.000 nan 8.280 nan 0.000 0.496