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 2dym_1_A DATA FIRST_RESID -1 DATA SEQUENCE AHMNDIKQLL WNGELNVLVS IDPSFXXXXX XXEIAVLRIR VPRETYLVNY DATA SEQUENCE MPLIWNKIKS XXXXXXXXXX XXYFWFEHNK TPIPWNYPVG VLFDCLAGXX DATA SEQUENCE XXFTTSFENQ VKDVLTFLRI HLVMGDSLPP TIIPIASSKT QAEKFWFHQW DATA SEQUENCE KQVCFILNGS SKAIMSLSVN EARKFWGSVI TRNFQDFIEI SNKISSSRPR DATA SEQUENCE HIPLIIQTSR TXXTFRISQP TISMTGVNPT LKDIEGDILD VKXXXXXXDV DATA SEQUENCE MVICQGIEIP WHMLLYDLYS KLRSFDGFLY ITLVP 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 -1 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.557 177.584 -0.044 0.000 1.274 -1 A CA 0.000 51.965 52.037 -0.119 0.000 0.836 -1 A CB 0.000 18.854 19.000 -0.244 0.000 0.831 0 H N -0.135 118.959 119.070 0.040 0.000 2.436 0 H HA 0.089 4.645 4.556 0.000 0.000 0.294 0 H C 1.989 177.346 175.328 0.049 0.000 1.048 0 H CA 1.569 57.641 56.048 0.040 0.000 1.353 0 H CB -0.215 29.568 29.762 0.034 0.000 1.414 0 H HN 0.609 nan 8.280 nan 0.000 0.536 1 M N 0.365 120.060 119.600 0.158 0.000 2.159 1 M HA -0.158 4.322 4.480 0.000 0.000 0.263 1 M C 2.118 178.502 176.300 0.140 0.000 1.063 1 M CA 1.393 56.765 55.300 0.120 0.000 1.110 1 M CB 0.027 32.677 32.600 0.084 0.000 1.374 1 M HN 0.105 nan 8.290 nan 0.000 0.411 2 N N 0.360 119.143 118.700 0.139 0.000 2.106 2 N HA -0.195 4.545 4.740 0.000 0.000 0.188 2 N C 1.059 176.679 175.510 0.185 0.000 1.029 2 N CA 1.830 54.993 53.050 0.189 0.000 0.848 2 N CB -0.186 38.392 38.487 0.151 0.000 1.007 2 N HN 0.417 nan 8.380 nan 0.000 0.423 3 D N 1.135 121.618 120.400 0.137 0.000 2.104 3 D HA -0.119 4.521 4.640 0.000 0.000 0.194 3 D C 2.123 178.470 176.300 0.078 0.000 0.994 3 D CA 0.728 54.785 54.000 0.095 0.000 0.830 3 D CB -0.351 40.526 40.800 0.129 0.000 0.959 3 D HN 0.378 nan 8.370 nan 0.000 0.452 4 I N 0.910 121.542 120.570 0.103 0.000 2.163 4 I HA -0.276 3.895 4.170 0.000 0.000 0.243 4 I C 2.340 178.529 176.117 0.120 0.000 1.085 4 I CA 1.248 62.600 61.300 0.087 0.000 1.347 4 I CB -0.156 37.892 38.000 0.081 0.000 1.044 4 I HN -0.051 nan 8.210 nan 0.000 0.408 5 K N 0.062 120.576 120.400 0.190 0.000 2.097 5 K HA -0.250 4.071 4.320 0.000 0.000 0.206 5 K C 2.150 178.933 176.600 0.306 0.000 1.049 5 K CA 1.310 57.784 56.287 0.312 0.000 0.933 5 K CB -0.159 32.587 32.500 0.411 0.000 0.717 5 K HN 0.174 nan 8.250 nan 0.000 0.442 6 Q N 1.047 120.871 119.800 0.040 0.000 2.084 6 Q HA -0.127 4.214 4.340 0.000 0.000 0.202 6 Q C 1.844 177.759 176.000 -0.142 0.000 0.978 6 Q CA 1.289 56.816 55.803 -0.460 0.000 0.844 6 Q CB -0.143 28.310 28.738 -0.476 0.000 0.898 6 Q HN 0.090 nan 8.270 nan 0.000 0.426 7 L N -0.054 121.145 121.223 -0.040 0.000 2.083 7 L HA -0.116 4.225 4.340 0.000 0.000 0.209 7 L C 2.134 179.014 176.870 0.017 0.000 1.083 7 L CA 1.520 56.349 54.840 -0.018 0.000 0.752 7 L CB -0.982 41.075 42.059 -0.003 0.000 0.899 7 L HN 0.346 nan 8.230 nan 0.000 0.433 8 L N -2.743 118.530 121.223 0.084 0.000 2.109 8 L HA -0.247 4.094 4.340 0.000 0.000 0.207 8 L C 2.453 179.392 176.870 0.116 0.000 1.086 8 L CA 1.076 55.979 54.840 0.105 0.000 0.760 8 L CB -0.608 41.554 42.059 0.172 0.000 0.910 8 L HN 0.470 nan 8.230 nan 0.000 0.437 9 W N 1.664 122.937 121.300 -0.044 0.000 2.402 9 W HA -0.170 4.490 4.660 0.000 0.000 0.286 9 W C 1.776 178.214 176.519 -0.135 0.000 1.221 9 W CA 1.420 58.721 57.345 -0.073 0.000 1.257 9 W CB -0.123 29.339 29.460 0.004 0.000 1.120 9 W HN 0.312 nan 8.180 nan 0.000 0.551 10 N N -0.262 118.438 118.700 -0.001 0.000 2.494 10 N HA -0.021 4.719 4.740 0.000 0.000 0.182 10 N C 1.109 176.525 175.510 -0.156 0.000 1.076 10 N CA 0.058 53.050 53.050 -0.097 0.000 0.908 10 N CB -0.359 38.081 38.487 -0.077 0.000 0.967 10 N HN -0.092 nan 8.380 nan 0.000 0.449 11 G N 1.321 110.032 108.800 -0.149 0.000 2.178 11 G HA2 -0.036 3.924 3.960 0.000 0.000 0.244 11 G HA3 -0.036 3.924 3.960 0.000 0.000 0.244 11 G C -0.427 174.327 174.900 -0.244 0.000 1.213 11 G CA 0.259 45.256 45.100 -0.172 0.000 0.912 11 G HN 0.243 nan 8.290 nan 0.000 0.474 12 E N 1.393 121.447 120.200 -0.243 0.000 2.343 12 E HA 0.497 4.847 4.350 0.000 0.000 0.278 12 E C -0.977 175.444 176.600 -0.298 0.000 0.910 12 E CA -0.725 55.509 56.400 -0.278 0.000 0.757 12 E CB 1.588 31.143 29.700 -0.241 0.000 1.218 12 E HN 0.404 nan 8.360 nan 0.000 0.435 13 L N 2.575 123.594 121.223 -0.340 0.000 2.354 13 L HA 0.514 4.854 4.340 0.000 0.000 0.269 13 L C -0.348 176.358 176.870 -0.274 0.000 1.005 13 L CA -1.246 53.370 54.840 -0.375 0.000 0.819 13 L CB 1.854 43.590 42.059 -0.538 0.000 1.311 13 L HN 0.440 nan 8.230 nan 0.000 0.423 14 N N 1.625 120.206 118.700 -0.198 0.000 2.430 14 N HA 0.286 5.026 4.740 0.000 0.000 0.265 14 N C -0.905 174.573 175.510 -0.054 0.000 1.100 14 N CA -0.068 52.922 53.050 -0.100 0.000 0.961 14 N CB 1.796 40.271 38.487 -0.019 0.000 1.075 14 N HN 0.168 nan 8.380 nan 0.000 0.478 15 V N 3.451 123.319 119.914 -0.078 0.000 2.487 15 V HA 0.340 4.460 4.120 0.000 0.000 0.298 15 V C 0.175 176.259 176.094 -0.015 0.000 1.028 15 V CA -0.773 61.497 62.300 -0.050 0.000 0.860 15 V CB 2.072 33.803 31.823 -0.152 0.000 0.991 15 V HN 0.471 nan 8.190 nan 0.000 0.427 16 L N 5.509 126.775 121.223 0.071 0.000 2.259 16 L HA 0.501 4.841 4.340 0.000 0.000 0.288 16 L C -0.555 176.298 176.870 -0.028 0.000 1.051 16 L CA -0.345 54.518 54.840 0.037 0.000 0.824 16 L CB 1.364 43.515 42.059 0.153 0.000 1.206 16 L HN 0.488 nan 8.230 nan 0.000 0.429 17 V N 3.475 123.347 119.914 -0.069 0.000 2.304 17 V HA 0.189 4.309 4.120 0.000 0.000 0.269 17 V C 0.447 176.466 176.094 -0.125 0.000 1.036 17 V CA -0.319 61.930 62.300 -0.085 0.000 0.840 17 V CB 1.134 32.914 31.823 -0.073 0.000 1.036 17 V HN 0.732 nan 8.190 nan 0.000 0.466 18 S N 6.352 121.923 115.700 -0.216 0.000 2.465 18 S HA 0.474 4.944 4.470 0.000 0.000 0.279 18 S C -0.125 174.418 174.600 -0.096 0.000 1.201 18 S CA -0.674 57.389 58.200 -0.228 0.000 1.053 18 S CB -0.041 62.815 63.200 -0.574 0.000 0.953 18 S HN 0.451 nan 8.310 nan 0.000 0.488 19 I N 4.102 124.643 120.570 -0.050 0.000 2.472 19 I HA 0.219 4.390 4.170 0.000 0.000 0.290 19 I C 0.673 176.881 176.117 0.152 0.000 1.016 19 I CA -0.651 60.635 61.300 -0.024 0.000 1.348 19 I CB 0.978 38.924 38.000 -0.091 0.000 1.417 19 I HN 0.627 nan 8.210 nan 0.000 0.521 20 D N 8.525 129.131 120.400 0.343 0.000 2.346 20 D HA 0.110 4.751 4.640 0.000 0.000 0.260 20 D C -1.650 174.832 176.300 0.303 0.000 1.252 20 D CA -1.848 52.354 54.000 0.337 0.000 0.895 20 D CB 1.393 42.382 40.800 0.316 0.000 1.097 20 D HN 0.182 nan 8.370 nan 0.000 0.489 21 P HA -0.239 nan 4.420 nan 0.000 0.219 21 P C 1.383 178.724 177.300 0.067 0.000 1.151 21 P CA 2.309 65.470 63.100 0.102 0.000 0.850 21 P CB 0.054 31.789 31.700 0.057 0.000 0.784 22 S N -2.078 113.610 115.700 -0.020 0.000 2.440 22 S HA -0.161 4.309 4.470 0.000 0.000 0.240 22 S C 0.870 175.368 174.600 -0.171 0.000 1.014 22 S CA 1.145 59.259 58.200 -0.144 0.000 0.980 22 S CB -1.205 61.828 63.200 -0.278 0.000 0.775 22 S HN 0.013 nan 8.310 nan 0.000 0.499 32 I N -0.842 119.715 120.570 -0.023 0.000 4.227 32 I HA 0.375 4.545 4.170 0.000 0.000 0.334 32 I C 2.348 178.448 176.117 -0.028 0.000 1.341 32 I CA 1.297 62.581 61.300 -0.025 0.000 1.123 32 I CB 0.378 38.371 38.000 -0.011 0.000 1.097 32 I HN 0.469 nan 8.210 nan 0.000 0.399 33 A N 0.957 123.766 122.820 -0.018 0.000 2.081 33 A HA 0.443 4.763 4.320 0.000 0.000 0.214 33 A C 1.093 178.658 177.584 -0.031 0.000 1.158 33 A CA 1.037 53.069 52.037 -0.009 0.000 0.724 33 A CB -0.141 18.864 19.000 0.009 0.000 0.826 33 A HN 0.148 nan 8.150 nan 0.000 0.463 34 V N 0.780 120.668 119.914 -0.043 0.000 2.398 34 V HA 0.625 4.746 4.120 0.000 0.000 0.282 34 V C -0.596 175.458 176.094 -0.066 0.000 1.014 34 V CA -0.686 61.578 62.300 -0.060 0.000 0.838 34 V CB 1.010 32.802 31.823 -0.052 0.000 1.018 34 V HN 0.235 nan 8.190 nan 0.000 0.432 35 L N 3.692 124.868 121.223 -0.079 0.000 2.357 35 L HA 0.774 5.114 4.340 0.000 0.000 0.273 35 L C 0.091 176.915 176.870 -0.076 0.000 1.080 35 L CA -0.730 54.063 54.840 -0.077 0.000 0.803 35 L CB 1.473 43.478 42.059 -0.090 0.000 1.174 35 L HN 0.739 nan 8.230 nan 0.000 0.443 36 R N 3.771 124.227 120.500 -0.074 0.000 2.388 36 R HA 0.610 4.951 4.340 0.000 0.000 0.314 36 R C -0.793 175.459 176.300 -0.080 0.000 0.959 36 R CA -0.181 55.872 56.100 -0.078 0.000 0.851 36 R CB 1.318 31.568 30.300 -0.083 0.000 1.168 36 R HN 0.563 nan 8.270 nan 0.000 0.472 37 I N -2.343 118.171 120.570 -0.093 0.000 3.042 37 I HA 0.667 4.837 4.170 0.000 0.000 0.310 37 I C -0.559 175.470 176.117 -0.146 0.000 1.117 37 I CA -1.438 59.799 61.300 -0.106 0.000 1.003 37 I CB 2.183 40.122 38.000 -0.102 0.000 1.228 37 I HN 0.187 nan 8.210 nan 0.000 0.443 38 R N 2.382 122.784 120.500 -0.164 0.000 2.393 38 R HA 0.729 5.069 4.340 0.000 0.000 0.310 38 R C -1.292 174.807 176.300 -0.335 0.000 0.968 38 R CA -0.829 55.144 56.100 -0.212 0.000 0.867 38 R CB 2.027 32.226 30.300 -0.168 0.000 1.124 38 R HN 0.584 nan 8.270 nan 0.000 0.450 39 V N 5.315 124.978 119.914 -0.417 0.000 2.577 39 V HA 0.347 4.467 4.120 0.000 0.000 0.303 39 V C -2.120 173.670 176.094 -0.506 0.000 1.042 39 V CA -1.976 59.941 62.300 -0.639 0.000 0.872 39 V CB 2.405 33.821 31.823 -0.678 0.000 0.998 39 V HN 0.625 nan 8.190 nan 0.000 0.423 40 P HA 0.273 nan 4.420 nan 0.000 0.272 40 P C 0.340 177.387 177.300 -0.421 0.000 1.230 40 P CA -0.220 62.611 63.100 -0.448 0.000 0.788 40 P CB 1.303 32.695 31.700 -0.514 0.000 0.949 41 R N 0.397 120.685 120.500 -0.353 0.000 2.092 41 R HA -0.045 4.295 4.340 0.000 0.000 0.231 41 R C 0.665 176.806 176.300 -0.265 0.000 1.119 41 R CA 1.040 56.986 56.100 -0.255 0.000 0.970 41 R CB -0.021 30.178 30.300 -0.168 0.000 0.864 41 R HN 0.534 nan 8.270 nan 0.000 0.440 42 E N 1.338 121.286 120.200 -0.419 0.000 1.979 42 E HA 0.100 4.450 4.350 0.000 0.000 0.285 42 E C -0.408 175.372 176.600 -1.366 0.000 1.188 42 E CA 0.211 56.243 56.400 -0.612 0.000 1.214 42 E CB 0.820 30.213 29.700 -0.511 0.000 1.210 42 E HN 0.075 nan 8.360 nan 0.000 0.477 43 T N 0.063 113.868 114.554 -1.249 0.000 2.654 43 T HA 0.355 4.705 4.350 0.000 0.000 0.303 43 T C -1.852 172.651 174.700 -0.329 0.000 1.656 43 T CA -0.596 60.795 62.100 -1.181 0.000 0.971 43 T CB 0.274 68.775 68.868 -0.612 0.000 1.811 43 T HN 0.102 nan 8.240 nan 0.000 0.483 44 Y N 1.053 121.441 120.300 0.146 0.000 2.487 44 Y HA 0.559 5.109 4.550 0.000 0.000 0.337 44 Y C 1.370 177.400 175.900 0.216 0.000 1.076 44 Y CA -1.187 57.106 58.100 0.321 0.000 1.115 44 Y CB 1.043 39.831 38.460 0.546 0.000 1.235 44 Y HN 0.510 nan 8.280 nan 0.000 0.468 45 L N 1.182 122.605 121.223 0.334 0.000 2.079 45 L HA -0.184 4.156 4.340 0.000 0.000 0.210 45 L C 2.084 179.105 176.870 0.253 0.000 1.081 45 L CA 1.437 56.346 54.840 0.113 0.000 0.752 45 L CB -0.467 41.469 42.059 -0.205 0.000 0.896 45 L HN 0.719 nan 8.230 nan 0.000 0.433 46 V N -3.464 116.644 119.914 0.323 0.000 2.867 46 V HA -0.205 3.916 4.120 0.000 0.000 0.260 46 V C 1.587 177.796 176.094 0.192 0.000 1.099 46 V CA 1.909 64.345 62.300 0.227 0.000 1.122 46 V CB -1.139 30.651 31.823 -0.055 0.000 0.708 46 V HN 0.498 nan 8.190 nan 0.000 0.490 47 N N -0.940 117.915 118.700 0.258 0.000 2.512 47 N HA -0.021 4.719 4.740 0.000 0.000 0.183 47 N C 0.816 176.197 175.510 -0.215 0.000 1.073 47 N CA 1.134 54.232 53.050 0.080 0.000 0.911 47 N CB -0.121 38.398 38.487 0.053 0.000 0.964 47 N HN 0.629 nan 8.380 nan 0.000 0.447 48 Y N -0.322 119.981 120.300 0.006 0.000 2.531 48 Y HA 0.280 4.830 4.550 0.001 0.000 0.249 48 Y C 1.651 177.521 175.900 -0.049 0.000 1.168 48 Y CA -0.280 57.795 58.100 -0.040 0.000 1.226 48 Y CB 0.201 38.610 38.460 -0.086 0.000 1.177 48 Y HN 0.028 nan 8.280 nan 0.000 0.527 49 M N 0.894 120.530 119.600 0.060 0.000 2.080 49 M HA -0.124 4.356 4.480 0.000 0.000 0.260 49 M C -0.505 175.743 176.300 -0.087 0.000 1.068 49 M CA 1.704 56.959 55.300 -0.075 0.000 1.109 49 M CB -1.902 30.733 32.600 0.059 0.000 1.342 49 M HN 0.074 nan 8.290 nan 0.000 0.405 50 P HA -0.170 nan 4.420 nan 0.000 0.218 50 P C 1.891 179.218 177.300 0.047 0.000 1.148 50 P CA 1.297 64.465 63.100 0.113 0.000 0.822 50 P CB -0.307 31.426 31.700 0.056 0.000 0.784 51 L N -1.160 120.051 121.223 -0.021 0.000 2.156 51 L HA -0.058 4.282 4.340 0.000 0.000 0.208 51 L C 2.506 179.352 176.870 -0.040 0.000 1.095 51 L CA 1.189 56.020 54.840 -0.016 0.000 0.770 51 L CB -0.470 41.595 42.059 0.010 0.000 0.914 51 L HN -0.201 nan 8.230 nan 0.000 0.439 52 I N -1.370 119.126 120.570 -0.124 0.000 2.286 52 I HA -0.279 3.891 4.170 0.000 0.000 0.245 52 I C 2.070 178.047 176.117 -0.232 0.000 1.104 52 I CA 1.631 62.783 61.300 -0.247 0.000 1.397 52 I CB -0.336 37.410 38.000 -0.425 0.000 1.072 52 I HN 0.370 nan 8.210 nan 0.000 0.417 53 W N 1.039 122.264 121.300 -0.125 0.000 2.358 53 W HA -0.219 4.441 4.660 0.000 0.000 0.303 53 W C 2.645 179.101 176.519 -0.104 0.000 1.208 53 W CA 0.736 57.990 57.345 -0.152 0.000 1.274 53 W CB -0.496 28.877 29.460 -0.146 0.000 1.138 53 W HN 0.198 nan 8.180 nan 0.000 0.515 54 N N 1.577 120.373 118.700 0.159 0.000 2.104 54 N HA -0.217 4.523 4.740 0.000 0.000 0.190 54 N C 1.416 176.950 175.510 0.041 0.000 1.024 54 N CA 1.758 54.854 53.050 0.076 0.000 0.853 54 N CB -0.339 38.173 38.487 0.042 0.000 1.008 54 N HN 0.217 nan 8.380 nan 0.000 0.424 55 K N 0.407 120.817 120.400 0.015 0.000 2.211 55 K HA -0.051 4.269 4.320 0.000 0.000 0.203 55 K C 1.448 178.046 176.600 -0.003 0.000 1.050 55 K CA 1.058 57.340 56.287 -0.008 0.000 0.945 55 K CB -0.105 32.373 32.500 -0.036 0.000 0.732 55 K HN 0.514 nan 8.250 nan 0.000 0.451 56 I N -2.599 117.981 120.570 0.017 0.000 3.626 56 I HA 0.217 4.387 4.170 0.000 0.000 0.345 56 I C 0.133 176.281 176.117 0.052 0.000 1.502 56 I CA -0.471 60.843 61.300 0.023 0.000 1.135 56 I CB 0.182 38.180 38.000 -0.004 0.000 1.456 56 I HN -0.250 nan 8.210 nan 0.000 0.460 57 K N 1.174 121.597 120.400 0.038 0.000 2.715 57 K HA 0.520 4.840 4.320 0.000 0.000 0.248 57 K C -0.107 176.504 176.600 0.019 0.000 1.276 57 K CA 0.001 56.304 56.287 0.026 0.000 1.209 57 K CB -0.491 32.018 32.500 0.014 0.000 1.509 57 K HN 0.583 nan 8.250 nan 0.000 0.261 72 F N -0.636 119.572 119.950 0.430 0.000 2.601 72 F HA 0.927 5.454 4.527 0.000 0.000 0.309 72 F C -1.465 174.482 175.800 0.244 0.000 1.089 72 F CA -1.477 56.603 58.000 0.133 0.000 0.940 72 F CB 1.683 40.835 39.000 0.254 0.000 1.273 72 F HN 0.627 nan 8.300 nan 0.000 0.450 73 W N 1.034 122.441 121.300 0.179 0.000 2.923 73 W HA 0.787 5.447 4.660 0.000 0.000 0.373 73 W C -2.633 173.835 176.519 -0.085 0.000 1.205 73 W CA -2.022 55.330 57.345 0.011 0.000 1.180 73 W CB 0.569 30.070 29.460 0.067 0.000 1.477 73 W HN 0.547 nan 8.180 nan 0.000 0.581 74 F N 1.655 121.888 119.950 0.472 0.000 2.432 74 F HA 0.612 5.140 4.527 0.000 0.000 0.329 74 F C 0.440 176.477 175.800 0.395 0.000 1.076 74 F CA -0.722 57.466 58.000 0.313 0.000 1.018 74 F CB 1.761 40.911 39.000 0.249 0.000 1.201 74 F HN 0.258 nan 8.300 nan 0.000 0.489 75 E N 0.144 120.648 120.200 0.507 0.000 2.356 75 E HA 0.179 4.529 4.350 0.000 0.000 0.275 75 E C -1.598 175.208 176.600 0.344 0.000 0.904 75 E CA -0.889 55.744 56.400 0.388 0.000 0.757 75 E CB 2.408 32.293 29.700 0.308 0.000 1.232 75 E HN 0.516 nan 8.360 nan 0.000 0.442 76 H N 2.954 122.127 119.070 0.172 0.000 2.589 76 H HA 0.217 4.773 4.556 0.000 0.000 0.335 76 H C -0.755 174.618 175.328 0.075 0.000 1.019 76 H CA -0.442 55.682 56.048 0.127 0.000 1.213 76 H CB 0.587 30.378 29.762 0.048 0.000 1.472 76 H HN 0.600 nan 8.280 nan 0.000 0.508 77 N N 3.838 122.325 118.700 -0.355 0.000 2.705 77 N HA -0.239 4.501 4.740 0.000 0.000 0.255 77 N C 0.152 175.611 175.510 -0.086 0.000 1.008 77 N CA 1.286 54.200 53.050 -0.227 0.000 0.742 77 N CB -0.754 37.610 38.487 -0.205 0.000 0.906 77 N HN 0.813 nan 8.380 nan 0.000 0.541 78 K N -3.790 116.557 120.400 -0.089 0.000 3.472 78 K HA -0.201 4.119 4.320 0.000 0.000 0.315 78 K C -0.713 175.920 176.600 0.054 0.000 1.320 78 K CA 1.819 58.092 56.287 -0.025 0.000 0.962 78 K CB -1.393 31.085 32.500 -0.036 0.000 1.251 78 K HN 0.520 nan 8.250 nan 0.000 0.443 79 T N 1.769 116.370 114.554 0.078 0.000 2.758 79 T HA 0.403 4.754 4.350 0.000 0.000 0.285 79 T C -2.678 172.106 174.700 0.139 0.000 0.981 79 T CA -1.588 60.564 62.100 0.087 0.000 0.965 79 T CB 1.732 70.634 68.868 0.055 0.000 0.927 79 T HN -0.202 nan 8.240 nan 0.000 0.448 80 P HA 0.174 nan 4.420 nan 0.000 0.265 80 P C -0.476 176.893 177.300 0.114 0.000 1.193 80 P CA -0.194 63.018 63.100 0.187 0.000 0.765 80 P CB 0.185 31.883 31.700 -0.004 0.000 0.823 81 I N 1.211 121.903 120.570 0.204 0.000 2.530 81 I HA 0.632 4.802 4.170 0.000 0.000 0.297 81 I C -2.612 173.597 176.117 0.154 0.000 1.011 81 I CA -3.450 57.916 61.300 0.110 0.000 1.107 81 I CB 2.079 40.151 38.000 0.119 0.000 1.285 81 I HN 0.081 nan 8.210 nan 0.000 0.436 82 P HA 0.054 nan 4.420 nan 0.000 0.272 82 P C 0.110 177.495 177.300 0.142 0.000 1.223 82 P CA -0.221 62.906 63.100 0.044 0.000 0.784 82 P CB 0.334 32.074 31.700 0.068 0.000 0.923 83 W N 2.043 123.413 121.300 0.117 0.000 3.013 83 W HA 0.089 4.749 4.660 0.000 0.000 0.280 83 W C 0.075 176.549 176.519 -0.076 0.000 1.249 83 W CA 0.223 57.625 57.345 0.094 0.000 1.577 83 W CB -1.335 28.200 29.460 0.125 0.000 1.057 83 W HN 0.335 nan 8.180 nan 0.000 0.613 84 N N -0.172 117.901 118.700 -1.045 0.000 2.466 84 N HA -0.001 4.739 4.740 0.000 0.000 0.211 84 N C -0.936 174.244 175.510 -0.550 0.000 1.256 84 N CA 0.174 52.416 53.050 -1.348 0.000 0.840 84 N CB -0.627 36.539 38.487 -2.201 0.000 1.079 84 N HN -0.003 nan 8.380 nan 0.000 0.466 85 Y N -0.240 120.097 120.300 0.060 0.000 2.462 85 Y HA 0.466 5.016 4.550 0.001 0.000 0.346 85 Y C -2.254 173.854 175.900 0.347 0.000 0.976 85 Y CA -2.954 55.247 58.100 0.169 0.000 1.044 85 Y CB 1.715 40.154 38.460 -0.036 0.000 1.230 85 Y HN -0.038 nan 8.280 nan 0.000 0.455 86 P HA -0.034 nan 4.420 nan 0.000 0.266 86 P C 0.886 178.306 177.300 0.199 0.000 1.195 86 P CA 0.247 63.581 63.100 0.389 0.000 0.768 86 P CB 1.190 33.107 31.700 0.362 0.000 0.838 87 V N 3.599 123.591 119.914 0.130 0.000 2.317 87 V HA -0.262 3.859 4.120 0.000 0.000 0.251 87 V C 2.664 178.764 176.094 0.011 0.000 1.065 87 V CA 2.810 65.122 62.300 0.020 0.000 1.049 87 V CB -1.702 30.055 31.823 -0.111 0.000 0.651 87 V HN 0.808 nan 8.190 nan 0.000 0.450 88 G N -0.731 108.068 108.800 -0.002 0.000 2.408 88 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 88 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 88 G C 1.620 176.571 174.900 0.084 0.000 1.150 88 G CA 1.102 46.223 45.100 0.035 0.000 0.776 88 G HN 0.414 nan 8.290 nan 0.000 0.542 89 V N 0.817 120.737 119.914 0.010 0.000 2.358 89 V HA -0.072 4.049 4.120 0.000 0.000 0.246 89 V C 2.887 178.950 176.094 -0.051 0.000 1.047 89 V CA 1.225 63.481 62.300 -0.074 0.000 1.035 89 V CB -0.373 31.231 31.823 -0.366 0.000 0.658 89 V HN 0.332 nan 8.190 nan 0.000 0.452 90 L N -1.194 120.011 121.223 -0.029 0.000 2.046 90 L HA -0.196 4.144 4.340 0.000 0.000 0.208 90 L C 2.390 179.225 176.870 -0.059 0.000 1.077 90 L CA 1.823 56.619 54.840 -0.073 0.000 0.747 90 L CB -0.629 41.409 42.059 -0.034 0.000 0.896 90 L HN 0.343 nan 8.230 nan 0.000 0.432 91 F N 1.383 121.254 119.950 -0.132 0.000 2.134 91 F HA -0.257 4.270 4.527 0.000 0.000 0.299 91 F C 2.145 177.885 175.800 -0.100 0.000 1.097 91 F CA 1.775 59.691 58.000 -0.140 0.000 1.264 91 F CB -0.269 38.661 39.000 -0.117 0.000 1.001 91 F HN 0.120 nan 8.300 nan 0.000 0.479 92 D N -0.427 119.972 120.400 -0.002 0.000 2.149 92 D HA -0.196 4.444 4.640 0.000 0.000 0.198 92 D C 2.334 178.581 176.300 -0.089 0.000 0.990 92 D CA 1.771 55.766 54.000 -0.009 0.000 0.839 92 D CB -0.745 40.114 40.800 0.099 0.000 0.948 92 D HN 0.513 nan 8.370 nan 0.000 0.460 93 C N -1.151 118.080 119.300 -0.114 0.000 2.791 93 C HA 0.412 4.872 4.460 0.000 0.000 0.270 93 C C 2.133 176.997 174.990 -0.210 0.000 1.257 93 C CA -0.541 58.412 59.018 -0.109 0.000 1.699 93 C CB -1.171 26.540 27.740 -0.049 0.000 1.904 93 C HN 0.139 nan 8.230 nan 0.000 0.603 94 L N 0.706 121.721 121.223 -0.346 0.000 2.575 94 L HA 0.380 4.720 4.340 0.000 0.000 0.228 94 L C 1.500 178.056 176.870 -0.523 0.000 1.075 94 L CA 0.521 55.050 54.840 -0.519 0.000 0.867 94 L CB -0.077 41.535 42.059 -0.744 0.000 1.097 94 L HN 0.264 nan 8.230 nan 0.000 0.485 95 A N 0.631 123.101 122.820 -0.584 0.000 2.341 95 A HA 0.663 4.984 4.320 0.000 0.000 0.326 95 A C 0.155 177.498 177.584 -0.401 0.000 1.402 95 A CA -0.139 51.534 52.037 -0.606 0.000 0.957 95 A CB 0.003 18.293 19.000 -1.185 0.000 1.151 95 A HN 0.196 nan 8.150 nan 0.000 0.533 102 T N 0.362 115.068 114.554 0.254 0.000 2.833 102 T HA -0.018 4.332 4.350 0.000 0.000 0.269 102 T C 0.954 175.725 174.700 0.120 0.000 1.054 102 T CA 1.851 64.039 62.100 0.148 0.000 1.135 102 T CB -0.954 67.982 68.868 0.113 0.000 0.869 102 T HN 0.128 nan 8.240 nan 0.000 0.466 103 T N 3.443 118.065 114.554 0.114 0.000 2.769 103 T HA 0.429 4.779 4.350 0.000 0.000 0.293 103 T C 0.754 175.518 174.700 0.107 0.000 0.931 103 T CA -0.046 62.107 62.100 0.088 0.000 1.139 103 T CB 0.709 69.616 68.868 0.066 0.000 0.881 103 T HN 0.606 nan 8.240 nan 0.000 0.532 104 S N 3.227 118.984 115.700 0.096 0.000 2.603 104 S HA 0.281 4.752 4.470 0.000 0.000 0.268 104 S C 1.030 175.723 174.600 0.156 0.000 1.317 104 S CA -0.929 57.344 58.200 0.122 0.000 1.012 104 S CB 0.308 63.563 63.200 0.093 0.000 0.926 104 S HN 0.647 nan 8.310 nan 0.000 0.539 105 F N 0.911 120.875 119.950 0.023 0.000 2.161 105 F HA -0.116 4.412 4.527 0.001 0.000 0.300 105 F C 2.513 178.320 175.800 0.012 0.000 1.089 105 F CA 1.971 59.980 58.000 0.015 0.000 1.282 105 F CB -0.085 38.921 39.000 0.010 0.000 1.010 105 F HN 0.893 nan 8.300 nan 0.000 0.485 106 E N 0.079 120.265 120.200 -0.022 0.000 2.072 106 E HA -0.219 4.131 4.350 0.000 0.000 0.191 106 E C 1.286 177.821 176.600 -0.109 0.000 0.985 106 E CA 1.333 57.663 56.400 -0.117 0.000 0.801 106 E CB -0.043 29.648 29.700 -0.016 0.000 0.750 106 E HN 0.379 nan 8.360 nan 0.000 0.452 107 N N 0.687 119.361 118.700 -0.043 0.000 2.336 107 N HA -0.036 4.705 4.740 0.000 0.000 0.189 107 N C -0.104 175.384 175.510 -0.035 0.000 1.113 107 N CA 0.147 53.178 53.050 -0.031 0.000 0.858 107 N CB 0.298 38.786 38.487 0.002 0.000 0.970 107 N HN 0.243 nan 8.380 nan 0.000 0.471 108 Q N 0.847 120.614 119.800 -0.055 0.000 2.373 108 Q HA 0.143 4.483 4.340 0.000 0.000 0.255 108 Q C -0.221 175.738 176.000 -0.067 0.000 0.980 108 Q CA -0.243 55.539 55.803 -0.035 0.000 0.882 108 Q CB 1.008 29.747 28.738 0.000 0.000 1.249 108 Q HN -0.103 nan 8.270 nan 0.000 0.438 109 V N 3.914 123.809 119.914 -0.032 0.000 2.901 109 V HA -0.082 4.038 4.120 0.000 0.000 0.307 109 V C 0.528 176.592 176.094 -0.050 0.000 1.084 109 V CA 0.324 62.604 62.300 -0.034 0.000 1.184 109 V CB 0.698 32.515 31.823 -0.010 0.000 0.941 109 V HN 0.773 nan 8.190 nan 0.000 0.493 110 K N 3.440 123.806 120.400 -0.056 0.000 2.451 110 K HA -0.021 4.299 4.320 0.000 0.000 0.280 110 K C 0.224 176.807 176.600 -0.028 0.000 1.020 110 K CA 0.158 56.407 56.287 -0.062 0.000 1.008 110 K CB -0.026 32.442 32.500 -0.054 0.000 0.917 110 K HN 0.840 nan 8.250 nan 0.000 0.478 111 D N 1.259 121.648 120.400 -0.018 0.000 2.800 111 D HA -0.154 4.486 4.640 0.000 0.000 0.232 111 D C -0.667 175.654 176.300 0.035 0.000 1.137 111 D CA 0.541 54.550 54.000 0.015 0.000 0.718 111 D CB -1.224 39.577 40.800 0.001 0.000 1.084 111 D HN 0.181 nan 8.370 nan 0.000 0.432 112 V N 1.011 120.959 119.914 0.056 0.000 2.508 112 V HA 0.154 4.275 4.120 0.000 0.000 0.281 112 V C 0.671 176.829 176.094 0.107 0.000 1.041 112 V CA -0.462 61.884 62.300 0.077 0.000 1.016 112 V CB 1.418 33.289 31.823 0.080 0.000 0.984 112 V HN 0.184 nan 8.190 nan 0.000 0.478 113 L N 6.167 127.457 121.223 0.112 0.000 2.257 113 L HA 0.488 4.829 4.340 0.000 0.000 0.290 113 L C 0.322 177.362 176.870 0.283 0.000 1.044 113 L CA 0.628 55.546 54.840 0.130 0.000 0.810 113 L CB 1.384 43.452 42.059 0.016 0.000 1.193 113 L HN 0.675 nan 8.230 nan 0.000 0.425 114 T N 7.128 121.821 114.554 0.232 0.000 2.744 114 T HA 0.618 4.969 4.350 0.000 0.000 0.291 114 T C -0.597 174.291 174.700 0.313 0.000 0.957 114 T CA 0.044 62.291 62.100 0.244 0.000 1.002 114 T CB 0.015 68.956 68.868 0.121 0.000 0.919 114 T HN 0.498 nan 8.240 nan 0.000 0.468 115 F N 1.721 121.721 119.950 0.083 0.000 2.741 115 F HA 0.801 5.328 4.527 0.000 0.000 0.313 115 F C -2.266 173.648 175.800 0.189 0.000 1.153 115 F CA -1.776 56.242 58.000 0.029 0.000 0.931 115 F CB 1.174 40.169 39.000 -0.008 0.000 1.335 115 F HN 0.352 nan 8.300 nan 0.000 0.460 116 L N 2.649 123.893 121.223 0.035 0.000 2.356 116 L HA 0.592 4.932 4.340 0.000 0.000 0.277 116 L C -0.837 176.074 176.870 0.067 0.000 0.996 116 L CA -0.656 54.203 54.840 0.032 0.000 0.822 116 L CB 1.769 43.903 42.059 0.124 0.000 1.256 116 L HN 0.840 nan 8.230 nan 0.000 0.413 117 R N 6.617 127.144 120.500 0.044 0.000 2.295 117 R HA 0.719 5.059 4.340 0.000 0.000 0.324 117 R C -1.164 175.206 176.300 0.117 0.000 0.968 117 R CA -0.541 55.624 56.100 0.108 0.000 0.837 117 R CB 0.709 31.086 30.300 0.129 0.000 1.133 117 R HN 0.839 nan 8.270 nan 0.000 0.450 118 I N -0.231 120.368 120.570 0.047 0.000 2.785 118 I HA 0.494 4.664 4.170 0.000 0.000 0.302 118 I C -0.952 175.187 176.117 0.037 0.000 1.069 118 I CA -1.065 60.313 61.300 0.130 0.000 1.045 118 I CB 2.462 40.525 38.000 0.104 0.000 1.236 118 I HN 0.538 nan 8.210 nan 0.000 0.429 119 H N 4.659 123.839 119.070 0.182 0.000 2.469 119 H HA 0.458 5.014 4.556 0.000 0.000 0.342 119 H C -1.123 174.305 175.328 0.166 0.000 1.115 119 H CA -0.713 55.419 56.048 0.139 0.000 1.204 119 H CB 3.106 32.918 29.762 0.084 0.000 1.492 119 H HN 0.488 nan 8.280 nan 0.000 0.499 120 L N 4.934 126.239 121.223 0.137 0.000 2.255 120 L HA 0.272 4.612 4.340 0.000 0.000 0.289 120 L C -0.251 176.649 176.870 0.050 0.000 1.046 120 L CA -0.672 54.111 54.840 -0.094 0.000 0.816 120 L CB 0.451 42.298 42.059 -0.352 0.000 1.197 120 L HN 0.381 nan 8.230 nan 0.000 0.427 121 V N 3.586 123.430 119.914 -0.116 0.000 2.919 121 V HA 0.674 4.794 4.120 0.000 0.000 0.316 121 V C -0.316 175.546 176.094 -0.387 0.000 1.077 121 V CA -0.953 61.240 62.300 -0.179 0.000 0.977 121 V CB 2.017 33.614 31.823 -0.375 0.000 1.039 121 V HN 0.885 nan 8.190 nan 0.000 0.441 122 M N 2.429 121.773 119.600 -0.427 0.000 2.535 122 M HA 1.040 5.520 4.480 0.000 0.000 0.314 122 M C -0.243 175.865 176.300 -0.320 0.000 1.153 122 M CA -0.217 54.843 55.300 -0.400 0.000 0.924 122 M CB 2.125 34.386 32.600 -0.565 0.000 1.710 122 M HN 1.150 nan 8.290 nan 0.000 0.451 123 G N 0.654 109.429 108.800 -0.041 0.000 2.649 123 G HA2 0.392 4.352 3.960 0.000 0.000 0.290 123 G HA3 0.392 4.352 3.960 0.000 0.000 0.290 123 G C -0.933 174.173 174.900 0.342 0.000 1.426 123 G CA -0.562 44.681 45.100 0.239 0.000 0.794 123 G HN 0.747 nan 8.290 nan 0.000 0.483 124 D N -0.457 120.112 120.400 0.282 0.000 2.183 124 D HA 0.045 4.686 4.640 0.000 0.000 0.205 124 D C 1.469 177.992 176.300 0.371 0.000 0.962 124 D CA 1.442 55.596 54.000 0.258 0.000 0.849 124 D CB 0.341 41.228 40.800 0.146 0.000 0.978 124 D HN 0.441 nan 8.370 nan 0.000 0.488 125 S N 0.128 115.991 115.700 0.273 0.000 2.513 125 S HA 0.551 5.021 4.470 0.000 0.000 0.299 125 S C -0.285 174.259 174.600 -0.093 0.000 1.087 125 S CA -0.927 57.332 58.200 0.099 0.000 1.012 125 S CB 2.122 65.340 63.200 0.029 0.000 1.044 125 S HN -0.009 nan 8.310 nan 0.000 0.485 126 L N 3.293 124.271 121.223 -0.410 0.000 2.367 126 L HA 0.374 4.714 4.340 0.000 0.000 0.275 126 L C -1.804 174.703 176.870 -0.604 0.000 1.129 126 L CA -1.776 52.677 54.840 -0.645 0.000 0.839 126 L CB 0.271 41.915 42.059 -0.691 0.000 1.133 126 L HN 0.544 nan 8.230 nan 0.000 0.453 127 P HA 0.029 nan 4.420 nan 0.000 0.263 127 P C -2.058 175.012 177.300 -0.383 0.000 1.195 127 P CA -1.066 61.669 63.100 -0.609 0.000 0.762 127 P CB 0.296 31.513 31.700 -0.805 0.000 0.799 128 P HA -0.142 nan 4.420 nan 0.000 0.220 128 P C 1.143 178.365 177.300 -0.129 0.000 1.148 128 P CA 1.543 64.543 63.100 -0.165 0.000 0.803 128 P CB -0.282 31.348 31.700 -0.117 0.000 0.782 129 T N -2.564 111.914 114.554 -0.127 0.000 3.081 129 T HA 0.158 4.508 4.350 0.000 0.000 0.255 129 T C 1.219 175.871 174.700 -0.081 0.000 1.113 129 T CA -0.244 61.807 62.100 -0.082 0.000 1.082 129 T CB -0.698 68.134 68.868 -0.059 0.000 0.939 129 T HN 0.216 nan 8.240 nan 0.000 0.506 130 I N -1.345 119.155 120.570 -0.117 0.000 2.693 130 I HA 0.599 4.769 4.170 0.000 0.000 0.303 130 I C -0.451 175.610 176.117 -0.094 0.000 1.025 130 I CA -1.945 59.294 61.300 -0.101 0.000 1.086 130 I CB 1.593 39.544 38.000 -0.082 0.000 1.268 130 I HN -0.162 nan 8.210 nan 0.000 0.440 131 I N 5.298 125.800 120.570 -0.113 0.000 2.618 131 I HA 0.163 4.333 4.170 0.000 0.000 0.284 131 I C -1.787 174.415 176.117 0.142 0.000 1.146 131 I CA -1.348 59.930 61.300 -0.035 0.000 1.425 131 I CB 0.291 38.205 38.000 -0.145 0.000 1.383 131 I HN 0.457 nan 8.210 nan 0.000 0.562 132 P HA 0.156 nan 4.420 nan 0.000 0.272 132 P C -0.490 176.971 177.300 0.268 0.000 1.230 132 P CA -0.139 63.045 63.100 0.140 0.000 0.788 132 P CB 0.890 32.586 31.700 -0.008 0.000 0.949 133 I N 1.494 122.128 120.570 0.106 0.000 2.396 133 I HA 0.079 4.249 4.170 0.000 0.000 0.289 133 I C 1.618 177.661 176.117 -0.123 0.000 1.056 133 I CA -0.183 61.039 61.300 -0.129 0.000 1.365 133 I CB 1.018 38.938 38.000 -0.133 0.000 1.407 133 I HN 0.398 nan 8.210 nan 0.000 0.509 134 A N 4.554 127.307 122.820 -0.111 0.000 2.132 134 A HA 0.189 4.509 4.320 0.000 0.000 0.213 134 A C 1.564 179.158 177.584 0.017 0.000 1.154 134 A CA 0.702 52.725 52.037 -0.024 0.000 0.753 134 A CB -0.501 18.499 19.000 0.000 0.000 0.826 134 A HN 1.066 nan 8.150 nan 0.000 0.469 135 S N -0.380 115.343 115.700 0.038 0.000 3.484 135 S HA -0.080 4.390 4.470 0.000 0.000 0.384 135 S C 0.901 175.559 174.600 0.097 0.000 0.932 135 S CA 1.190 59.487 58.200 0.162 0.000 1.293 135 S CB -2.040 61.374 63.200 0.356 0.000 0.919 135 S HN 1.873 nan 8.310 nan 0.000 0.540 136 S N -1.603 114.128 115.700 0.051 0.000 2.679 136 S HA 0.581 5.052 4.470 0.000 0.000 0.258 136 S C 1.300 175.927 174.600 0.045 0.000 1.068 136 S CA 1.173 59.399 58.200 0.043 0.000 1.115 136 S CB -0.081 63.138 63.200 0.031 0.000 1.078 136 S HN 2.390 nan 8.310 nan 0.000 0.603 137 K N -0.097 120.331 120.400 0.047 0.000 3.547 137 K HA -0.228 4.092 4.320 0.000 0.000 0.309 137 K C 1.316 177.951 176.600 0.060 0.000 1.324 137 K CA 2.074 58.404 56.287 0.071 0.000 0.988 137 K CB -3.171 29.378 32.500 0.081 0.000 1.261 137 K HN 0.621 nan 8.250 nan 0.000 0.444 138 T N -1.293 113.276 114.554 0.024 0.000 2.978 138 T HA 0.106 4.457 4.350 0.000 0.000 0.248 138 T C 1.848 176.540 174.700 -0.013 0.000 1.018 138 T CA 1.273 63.373 62.100 -0.000 0.000 1.026 138 T CB 0.017 68.893 68.868 0.014 0.000 1.032 138 T HN 0.642 nan 8.240 nan 0.000 0.485 139 Q N 0.742 120.541 119.800 -0.003 0.000 2.045 139 Q HA -0.140 4.200 4.340 0.000 0.000 0.206 139 Q C 2.337 178.379 176.000 0.069 0.000 0.991 139 Q CA 2.145 57.965 55.803 0.028 0.000 0.851 139 Q CB -0.435 28.270 28.738 -0.056 0.000 0.911 139 Q HN 0.565 nan 8.270 nan 0.000 0.418 140 A N 0.843 123.630 122.820 -0.055 0.000 1.883 140 A HA -0.276 4.044 4.320 0.000 0.000 0.217 140 A C 1.950 179.503 177.584 -0.051 0.000 1.186 140 A CA 1.819 53.894 52.037 0.063 0.000 0.624 140 A CB -0.891 18.227 19.000 0.197 0.000 0.822 140 A HN 0.696 nan 8.150 nan 0.000 0.444 141 E N -0.146 119.713 120.200 -0.569 0.000 2.051 141 E HA -0.229 4.121 4.350 0.000 0.000 0.192 141 E C 2.328 178.871 176.600 -0.096 0.000 0.991 141 E CA 1.945 57.734 56.400 -1.018 0.000 0.799 141 E CB -0.258 28.717 29.700 -1.209 0.000 0.748 141 E HN 0.535 nan 8.360 nan 0.000 0.449 142 K N 0.603 121.026 120.400 0.038 0.000 2.057 142 K HA -0.174 4.147 4.320 0.000 0.000 0.207 142 K C 1.786 178.590 176.600 0.341 0.000 1.049 142 K CA 1.516 57.916 56.287 0.189 0.000 0.931 142 K CB -1.305 31.273 32.500 0.130 0.000 0.714 142 K HN 0.336 nan 8.250 nan 0.000 0.440 143 F N -0.656 119.442 119.950 0.247 0.000 2.075 143 F HA -0.082 4.446 4.527 0.000 0.000 0.297 143 F C 2.307 178.348 175.800 0.402 0.000 1.113 143 F CA 2.147 60.321 58.000 0.289 0.000 1.218 143 F CB -0.296 38.892 39.000 0.315 0.000 0.984 143 F HN 0.500 nan 8.300 nan 0.000 0.472 144 W N -0.004 121.640 121.300 0.573 0.000 2.358 144 W HA -0.277 4.384 4.660 0.000 0.000 0.303 144 W C 2.172 178.960 176.519 0.449 0.000 1.208 144 W CA 2.159 59.846 57.345 0.571 0.000 1.274 144 W CB -0.852 29.014 29.460 0.677 0.000 1.138 144 W HN 0.180 nan 8.180 nan 0.000 0.515 145 F N 0.036 120.250 119.950 0.439 0.000 2.146 145 F HA -0.213 4.314 4.527 0.000 0.000 0.298 145 F C 2.895 178.757 175.800 0.104 0.000 1.096 145 F CA 2.446 60.565 58.000 0.198 0.000 1.275 145 F CB -0.996 38.176 39.000 0.287 0.000 1.008 145 F HN 0.002 nan 8.300 nan 0.000 0.480 146 H N 0.149 119.343 119.070 0.207 0.000 2.421 146 H HA -0.168 4.389 4.556 0.000 0.000 0.298 146 H C 2.130 177.383 175.328 -0.126 0.000 1.087 146 H CA 1.977 58.047 56.048 0.036 0.000 1.330 146 H CB -0.199 29.554 29.762 -0.016 0.000 1.388 146 H HN 0.439 nan 8.280 nan 0.000 0.526 147 Q N -0.506 119.251 119.800 -0.070 0.000 2.079 147 Q HA -0.155 4.186 4.340 0.000 0.000 0.200 147 Q C 2.087 177.930 176.000 -0.262 0.000 0.974 147 Q CA 1.315 57.036 55.803 -0.136 0.000 0.840 147 Q CB -0.136 28.556 28.738 -0.076 0.000 0.898 147 Q HN 0.487 nan 8.270 nan 0.000 0.430 148 W N 0.899 121.921 121.300 -0.464 0.000 2.392 148 W HA -0.127 4.533 4.660 0.000 0.000 0.279 148 W C 2.274 178.523 176.519 -0.451 0.000 1.225 148 W CA 1.093 58.127 57.345 -0.519 0.000 1.233 148 W CB 0.182 29.220 29.460 -0.703 0.000 1.122 148 W HN 0.111 nan 8.180 nan 0.000 0.561 149 K N -0.135 120.098 120.400 -0.278 0.000 2.097 149 K HA -0.219 4.101 4.320 0.000 0.000 0.205 149 K C 2.035 178.508 176.600 -0.211 0.000 1.050 149 K CA 1.257 57.374 56.287 -0.284 0.000 0.938 149 K CB -0.020 32.251 32.500 -0.382 0.000 0.718 149 K HN 0.038 nan 8.250 nan 0.000 0.442 150 Q N 0.137 119.786 119.800 -0.253 0.000 2.083 150 Q HA -0.071 4.269 4.340 0.000 0.000 0.198 150 Q C 2.233 178.171 176.000 -0.102 0.000 0.969 150 Q CA 0.962 56.686 55.803 -0.133 0.000 0.838 150 Q CB -0.318 28.368 28.738 -0.087 0.000 0.900 150 Q HN 0.155 nan 8.270 nan 0.000 0.436 151 V N 0.722 120.457 119.914 -0.298 0.000 2.392 151 V HA -0.274 3.847 4.120 0.000 0.000 0.249 151 V C 2.486 178.474 176.094 -0.175 0.000 1.059 151 V CA 1.694 63.730 62.300 -0.440 0.000 1.051 151 V CB -0.636 30.744 31.823 -0.738 0.000 0.658 151 V HN 0.471 nan 8.190 nan 0.000 0.455 152 C N -0.649 118.618 119.300 -0.055 0.000 2.440 152 C HA -0.151 4.309 4.460 0.000 0.000 0.278 152 C C 2.546 177.550 174.990 0.023 0.000 1.295 152 C CA 0.847 59.870 59.018 0.010 0.000 1.738 152 C CB -1.126 26.623 27.740 0.015 0.000 1.987 152 C HN 0.641 nan 8.230 nan 0.000 0.492 153 F N 1.485 121.366 119.950 -0.116 0.000 2.134 153 F HA -0.007 4.520 4.527 0.000 0.000 0.299 153 F C 1.928 177.676 175.800 -0.086 0.000 1.097 153 F CA 1.807 59.750 58.000 -0.095 0.000 1.264 153 F CB -0.485 38.452 39.000 -0.105 0.000 1.001 153 F HN 0.194 nan 8.300 nan 0.000 0.479 154 I N -0.293 120.216 120.570 -0.102 0.000 2.202 154 I HA -0.316 3.854 4.170 0.000 0.000 0.242 154 I C 2.361 178.382 176.117 -0.160 0.000 1.091 154 I CA 1.240 62.429 61.300 -0.185 0.000 1.368 154 I CB -0.529 37.385 38.000 -0.144 0.000 1.058 154 I HN 0.148 nan 8.210 nan 0.000 0.410 155 L N 0.381 121.516 121.223 -0.147 0.000 2.056 155 L HA -0.149 4.192 4.340 0.000 0.000 0.207 155 L C 1.796 178.610 176.870 -0.093 0.000 1.078 155 L CA 1.274 56.044 54.840 -0.117 0.000 0.749 155 L CB -0.420 41.595 42.059 -0.072 0.000 0.901 155 L HN 0.376 nan 8.230 nan 0.000 0.433 156 N N -1.298 117.343 118.700 -0.099 0.000 2.273 156 N HA 0.097 4.837 4.740 0.000 0.000 0.192 156 N C 1.344 176.772 175.510 -0.136 0.000 1.132 156 N CA 1.020 54.016 53.050 -0.090 0.000 0.887 156 N CB 1.429 39.888 38.487 -0.047 0.000 1.048 156 N HN 0.323 nan 8.380 nan 0.000 0.490 157 G N 1.035 109.676 108.800 -0.265 0.000 2.176 157 G HA2 -0.249 3.711 3.960 0.000 0.000 0.232 157 G HA3 -0.249 3.711 3.960 0.000 0.000 0.232 157 G C 0.008 174.777 174.900 -0.217 0.000 0.986 157 G CA 0.480 45.347 45.100 -0.388 0.000 0.643 157 G HN 0.717 nan 8.290 nan 0.000 0.522 158 S N -1.601 114.099 115.700 -0.000 0.000 2.587 158 S HA 0.673 5.144 4.470 0.000 0.000 0.269 158 S C 0.489 175.186 174.600 0.162 0.000 1.154 158 S CA 0.718 59.045 58.200 0.212 0.000 0.824 158 S CB 1.145 64.407 63.200 0.105 0.000 1.118 158 S HN 1.601 nan 8.310 nan 0.000 0.462 159 S N 0.016 115.798 115.700 0.136 0.000 2.660 159 S HA 0.194 4.664 4.470 0.000 0.000 0.227 159 S C 1.263 175.879 174.600 0.026 0.000 0.948 159 S CA 0.101 58.332 58.200 0.051 0.000 0.948 159 S CB -0.254 62.947 63.200 0.001 0.000 0.779 159 S HN 0.761 nan 8.310 nan 0.000 0.487 160 K N 1.952 122.371 120.400 0.032 0.000 2.020 160 K HA -0.175 4.145 4.320 0.000 0.000 0.212 160 K C 2.266 178.867 176.600 0.001 0.000 1.050 160 K CA 1.610 57.908 56.287 0.018 0.000 0.929 160 K CB -0.800 31.709 32.500 0.014 0.000 0.714 160 K HN 0.464 nan 8.250 nan 0.000 0.443 161 A N 1.523 124.335 122.820 -0.013 0.000 1.873 161 A HA -0.222 4.098 4.320 0.000 0.000 0.218 161 A C 2.209 179.761 177.584 -0.054 0.000 1.193 161 A CA 1.939 53.953 52.037 -0.038 0.000 0.629 161 A CB -0.699 18.272 19.000 -0.048 0.000 0.826 161 A HN 0.576 nan 8.150 nan 0.000 0.447 162 I N -1.432 119.102 120.570 -0.059 0.000 2.439 162 I HA -0.160 4.010 4.170 0.000 0.000 0.251 162 I C 1.883 178.029 176.117 0.048 0.000 1.139 162 I CA 1.046 62.300 61.300 -0.076 0.000 1.438 162 I CB -0.039 37.850 38.000 -0.185 0.000 1.085 162 I HN 0.215 nan 8.210 nan 0.000 0.427 163 M N -0.189 119.445 119.600 0.058 0.000 2.557 163 M HA -0.043 4.437 4.480 0.000 0.000 0.259 163 M C 2.095 178.438 176.300 0.073 0.000 1.086 163 M CA 0.970 56.334 55.300 0.106 0.000 1.096 163 M CB -0.912 31.734 32.600 0.078 0.000 1.424 163 M HN 0.114 nan 8.290 nan 0.000 0.488 164 S N 0.177 115.898 115.700 0.035 0.000 2.558 164 S HA 0.219 4.689 4.470 0.000 0.000 0.217 164 S C 0.911 175.518 174.600 0.013 0.000 0.975 164 S CA -0.139 58.071 58.200 0.016 0.000 0.912 164 S CB 0.025 63.222 63.200 -0.004 0.000 0.776 164 S HN 0.348 nan 8.310 nan 0.000 0.526 165 L N 2.579 123.817 121.223 0.025 0.000 2.483 165 L HA 0.129 4.469 4.340 0.000 0.000 0.275 165 L C 0.990 177.887 176.870 0.044 0.000 1.220 165 L CA -0.502 54.349 54.840 0.019 0.000 0.833 165 L CB 0.299 42.386 42.059 0.046 0.000 1.102 165 L HN 0.223 nan 8.230 nan 0.000 0.490 166 S N 1.083 116.800 115.700 0.028 0.000 2.614 166 S HA 0.163 4.633 4.470 0.000 0.000 0.265 166 S C 1.095 175.723 174.600 0.046 0.000 1.303 166 S CA -0.964 57.255 58.200 0.030 0.000 1.000 166 S CB 1.487 64.698 63.200 0.018 0.000 0.935 166 S HN 0.338 nan 8.310 nan 0.000 0.551 167 V N 1.818 121.753 119.914 0.034 0.000 2.392 167 V HA -0.179 3.941 4.120 0.000 0.000 0.249 167 V C 2.589 178.713 176.094 0.050 0.000 1.059 167 V CA 2.114 64.431 62.300 0.028 0.000 1.051 167 V CB -1.246 30.585 31.823 0.015 0.000 0.658 167 V HN 0.825 nan 8.190 nan 0.000 0.455 168 N N 0.209 118.939 118.700 0.049 0.000 2.120 168 N HA -0.169 4.571 4.740 0.000 0.000 0.188 168 N C 1.897 177.459 175.510 0.087 0.000 1.024 168 N CA 1.599 54.685 53.050 0.061 0.000 0.852 168 N CB -0.207 38.306 38.487 0.043 0.000 1.003 168 N HN 0.611 nan 8.380 nan 0.000 0.424 169 E N 0.337 120.582 120.200 0.075 0.000 2.110 169 E HA -0.076 4.274 4.350 0.000 0.000 0.193 169 E C 1.906 178.619 176.600 0.188 0.000 0.988 169 E CA 1.002 57.452 56.400 0.083 0.000 0.804 169 E CB -0.073 29.636 29.700 0.016 0.000 0.745 169 E HN 0.350 nan 8.360 nan 0.000 0.458 170 A N 1.540 124.489 122.820 0.215 0.000 1.902 170 A HA -0.181 4.139 4.320 0.000 0.000 0.217 170 A C 2.060 179.878 177.584 0.391 0.000 1.181 170 A CA 1.197 53.456 52.037 0.369 0.000 0.623 170 A CB -0.321 18.770 19.000 0.151 0.000 0.818 170 A HN 0.074 nan 8.150 nan 0.000 0.443 171 R N -0.368 120.279 120.500 0.245 0.000 2.092 171 R HA -0.098 4.242 4.340 0.000 0.000 0.231 171 R C 2.319 178.808 176.300 0.316 0.000 1.119 171 R CA 1.495 57.750 56.100 0.259 0.000 0.970 171 R CB -0.295 30.101 30.300 0.161 0.000 0.864 171 R HN 0.675 nan 8.270 nan 0.000 0.440 172 K N 0.348 120.908 120.400 0.267 0.000 2.217 172 K HA -0.127 4.193 4.320 0.000 0.000 0.202 172 K C 1.833 178.651 176.600 0.363 0.000 1.051 172 K CA 0.826 57.259 56.287 0.244 0.000 0.952 172 K CB -0.118 32.477 32.500 0.158 0.000 0.736 172 K HN -0.008 nan 8.250 nan 0.000 0.453 173 F N 1.628 121.736 119.950 0.263 0.000 2.075 173 F HA -0.204 4.323 4.527 0.000 0.000 0.297 173 F C 2.046 178.133 175.800 0.479 0.000 1.113 173 F CA 0.972 59.181 58.000 0.348 0.000 1.218 173 F CB -0.826 38.415 39.000 0.402 0.000 0.984 173 F HN 0.234 nan 8.300 nan 0.000 0.472 174 W N 1.257 122.735 121.300 0.296 0.000 2.418 174 W HA -0.055 4.605 4.660 0.000 0.000 0.292 174 W C 2.137 178.648 176.519 -0.014 0.000 1.213 174 W CA 1.349 58.618 57.345 -0.127 0.000 1.283 174 W CB -0.840 28.630 29.460 0.016 0.000 1.119 174 W HN 0.145 nan 8.180 nan 0.000 0.542 175 G N 0.988 109.858 108.800 0.118 0.000 2.442 175 G HA2 -0.388 3.572 3.960 0.000 0.000 0.219 175 G HA3 -0.388 3.572 3.960 0.000 0.000 0.219 175 G C 1.650 176.522 174.900 -0.047 0.000 1.141 175 G CA 1.864 46.959 45.100 -0.009 0.000 0.763 175 G HN 0.388 nan 8.290 nan 0.000 0.554 176 S N 0.129 115.893 115.700 0.106 0.000 2.419 176 S HA -0.079 4.391 4.470 0.000 0.000 0.233 176 S C 2.237 176.967 174.600 0.216 0.000 1.016 176 S CA 1.388 59.724 58.200 0.226 0.000 0.974 176 S CB -0.325 63.108 63.200 0.388 0.000 0.786 176 S HN 0.122 nan 8.310 nan 0.000 0.492 177 V N 2.035 121.895 119.914 -0.089 0.000 2.379 177 V HA -0.073 4.047 4.120 0.000 0.000 0.245 177 V C 2.525 178.299 176.094 -0.534 0.000 1.044 177 V CA 1.290 63.346 62.300 -0.407 0.000 1.036 177 V CB -0.646 30.649 31.823 -0.881 0.000 0.664 177 V HN 0.464 nan 8.190 nan 0.000 0.453 178 I N 1.278 121.497 120.570 -0.585 0.000 2.286 178 I HA -0.142 4.028 4.170 0.000 0.000 0.245 178 I C 2.595 178.568 176.117 -0.240 0.000 1.104 178 I CA 2.352 63.386 61.300 -0.444 0.000 1.397 178 I CB -1.667 36.091 38.000 -0.403 0.000 1.072 178 I HN 0.544 nan 8.210 nan 0.000 0.417 179 T N -2.203 112.275 114.554 -0.127 0.000 3.081 179 T HA 0.081 4.432 4.350 0.000 0.000 0.250 179 T C 0.975 175.702 174.700 0.045 0.000 1.100 179 T CA -0.191 61.889 62.100 -0.034 0.000 1.038 179 T CB 0.182 69.057 68.868 0.011 0.000 0.962 179 T HN 0.220 nan 8.240 nan 0.000 0.516 180 R N 0.670 121.231 120.500 0.102 0.000 3.774 180 R HA -0.109 4.231 4.340 0.000 0.000 0.320 180 R C -0.486 176.181 176.300 0.612 0.000 1.175 180 R CA 0.581 56.873 56.100 0.320 0.000 0.849 180 R CB -2.952 27.401 30.300 0.089 0.000 1.365 180 R HN 0.540 nan 8.270 nan 0.000 0.502 181 N N 1.205 120.150 118.700 0.408 0.000 2.421 181 N HA -0.011 4.729 4.740 0.000 0.000 0.260 181 N C 0.925 176.498 175.510 0.104 0.000 1.173 181 N CA 0.052 53.249 53.050 0.246 0.000 0.960 181 N CB -0.011 38.566 38.487 0.150 0.000 1.273 181 N HN 0.147 nan 8.380 nan 0.000 0.497 182 F N 3.782 123.588 119.950 -0.241 0.000 2.126 182 F HA -0.232 4.295 4.527 0.000 0.000 0.299 182 F C 1.830 177.412 175.800 -0.363 0.000 1.096 182 F CA 1.629 59.158 58.000 -0.785 0.000 1.255 182 F CB 0.130 38.747 39.000 -0.637 0.000 0.997 182 F HN 0.472 nan 8.300 nan 0.000 0.479 183 Q N 0.541 120.247 119.800 -0.158 0.000 2.061 183 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 183 Q C 1.971 177.854 176.000 -0.196 0.000 0.984 183 Q CA 2.110 57.806 55.803 -0.177 0.000 0.846 183 Q CB -0.780 27.940 28.738 -0.029 0.000 0.902 183 Q HN 0.377 nan 8.270 nan 0.000 0.421 184 D N -0.680 119.664 120.400 -0.093 0.000 2.117 184 D HA -0.136 4.504 4.640 0.000 0.000 0.197 184 D C 1.525 177.794 176.300 -0.052 0.000 0.987 184 D CA 0.720 54.696 54.000 -0.039 0.000 0.829 184 D CB -0.326 40.510 40.800 0.061 0.000 0.961 184 D HN 0.189 nan 8.370 nan 0.000 0.460 185 F N 1.078 120.918 119.950 -0.184 0.000 2.134 185 F HA -0.172 4.355 4.527 0.000 0.000 0.299 185 F C 2.040 177.708 175.800 -0.221 0.000 1.097 185 F CA 1.014 58.964 58.000 -0.083 0.000 1.264 185 F CB 0.044 38.850 39.000 -0.323 0.000 1.001 185 F HN -0.128 nan 8.300 nan 0.000 0.479 186 I N 0.533 120.875 120.570 -0.380 0.000 2.202 186 I HA -0.248 3.923 4.170 0.000 0.000 0.242 186 I C 2.409 178.313 176.117 -0.354 0.000 1.091 186 I CA 1.557 62.607 61.300 -0.417 0.000 1.368 186 I CB -1.438 36.210 38.000 -0.586 0.000 1.058 186 I HN 0.316 nan 8.210 nan 0.000 0.410 187 E N 1.299 121.314 120.200 -0.308 0.000 2.038 187 E HA -0.232 4.118 4.350 0.000 0.000 0.195 187 E C 2.350 178.746 176.600 -0.340 0.000 1.000 187 E CA 1.611 57.857 56.400 -0.256 0.000 0.803 187 E CB -0.025 29.563 29.700 -0.187 0.000 0.750 187 E HN 0.440 nan 8.360 nan 0.000 0.448 188 I N 0.901 121.191 120.570 -0.468 0.000 2.286 188 I HA -0.212 3.959 4.170 0.000 0.000 0.245 188 I C 2.687 178.212 176.117 -0.987 0.000 1.104 188 I CA 1.069 61.932 61.300 -0.727 0.000 1.397 188 I CB -0.291 37.143 38.000 -0.942 0.000 1.072 188 I HN 0.175 nan 8.210 nan 0.000 0.417 189 S N 0.530 115.604 115.700 -1.043 0.000 2.399 189 S HA -0.181 4.289 4.470 0.000 0.000 0.231 189 S C 1.592 175.923 174.600 -0.448 0.000 1.022 189 S CA 1.564 59.233 58.200 -0.886 0.000 0.983 189 S CB -0.912 61.854 63.200 -0.724 0.000 0.803 189 S HN 0.511 nan 8.310 nan 0.000 0.480 190 N N 1.288 119.782 118.700 -0.344 0.000 2.171 190 N HA 0.037 4.778 4.740 0.000 0.000 0.184 190 N C 1.881 177.281 175.510 -0.183 0.000 1.021 190 N CA 0.873 53.810 53.050 -0.188 0.000 0.854 190 N CB -0.137 38.258 38.487 -0.153 0.000 0.994 190 N HN 0.384 nan 8.380 nan 0.000 0.426 191 K N 1.163 121.412 120.400 -0.251 0.000 2.044 191 K HA -0.158 4.163 4.320 0.000 0.000 0.210 191 K C 2.002 178.491 176.600 -0.185 0.000 1.049 191 K CA 1.392 57.554 56.287 -0.209 0.000 0.927 191 K CB -0.151 32.196 32.500 -0.254 0.000 0.713 191 K HN 0.366 nan 8.250 nan 0.000 0.443 192 I N -2.471 117.945 120.570 -0.256 0.000 3.226 192 I HA 0.040 4.210 4.170 0.000 0.000 0.277 192 I C 0.147 176.223 176.117 -0.068 0.000 1.243 192 I CA 0.113 61.303 61.300 -0.184 0.000 1.459 192 I CB 0.287 38.119 38.000 -0.280 0.000 1.093 192 I HN -0.196 nan 8.210 nan 0.000 0.453 193 S N 2.799 118.473 115.700 -0.043 0.000 2.488 193 S HA 0.389 4.860 4.470 0.000 0.000 0.278 193 S C 0.796 175.435 174.600 0.066 0.000 1.259 193 S CA 0.136 58.379 58.200 0.073 0.000 1.061 193 S CB 0.610 63.876 63.200 0.109 0.000 0.910 193 S HN 0.629 nan 8.310 nan 0.000 0.491 194 S N 3.027 118.777 115.700 0.085 0.000 2.673 194 S HA 0.098 4.569 4.470 0.000 0.000 0.308 194 S C 1.489 176.137 174.600 0.079 0.000 1.246 194 S CA -0.228 58.007 58.200 0.058 0.000 1.077 194 S CB -0.082 63.140 63.200 0.037 0.000 0.814 194 S HN 0.686 nan 8.310 nan 0.000 0.503 195 S N 2.201 117.921 115.700 0.033 0.000 2.427 195 S HA -0.165 4.306 4.470 0.000 0.000 0.231 195 S C 1.206 175.813 174.600 0.012 0.000 1.045 195 S CA 1.671 59.886 58.200 0.024 0.000 1.154 195 S CB -0.114 63.078 63.200 -0.013 0.000 1.093 195 S HN 0.855 nan 8.310 nan 0.000 0.422 196 R N 1.796 122.266 120.500 -0.050 0.000 2.435 196 R HA 0.357 4.697 4.340 0.000 0.000 0.308 196 R C -3.233 173.008 176.300 -0.098 0.000 0.975 196 R CA -2.134 53.882 56.100 -0.140 0.000 0.867 196 R CB 1.192 31.376 30.300 -0.192 0.000 1.171 196 R HN 0.089 nan 8.270 nan 0.000 0.470 197 P HA 0.010 nan 4.420 nan 0.000 0.266 197 P C -0.067 177.152 177.300 -0.135 0.000 1.193 197 P CA -0.069 62.987 63.100 -0.073 0.000 0.770 197 P CB 0.710 32.377 31.700 -0.054 0.000 0.836 198 R N 0.921 121.337 120.500 -0.141 0.000 2.100 198 R HA 0.046 4.386 4.340 0.000 0.000 0.220 198 R C 0.173 176.203 176.300 -0.450 0.000 1.091 198 R CA 0.976 56.938 56.100 -0.230 0.000 0.986 198 R CB -0.113 30.115 30.300 -0.120 0.000 0.888 198 R HN 0.676 nan 8.270 nan 0.000 0.444 199 H N -1.783 117.196 119.070 -0.152 0.000 2.980 199 H HA 0.341 4.898 4.556 0.000 0.000 0.367 199 H C -1.303 173.905 175.328 -0.200 0.000 1.206 199 H CA -0.795 55.167 56.048 -0.144 0.000 1.126 199 H CB 1.673 31.352 29.762 -0.137 0.000 1.838 199 H HN -0.176 nan 8.280 nan 0.000 0.552 200 I N 2.952 123.484 120.570 -0.063 0.000 2.331 200 I HA 0.245 4.416 4.170 0.000 0.000 0.292 200 I C -2.208 173.782 176.117 -0.212 0.000 0.998 200 I CA -2.730 58.423 61.300 -0.244 0.000 1.267 200 I CB 1.300 39.216 38.000 -0.140 0.000 1.386 200 I HN 0.412 nan 8.210 nan 0.000 0.476 201 P HA 0.234 nan 4.420 nan 0.000 0.268 201 P C -1.084 176.267 177.300 0.086 0.000 1.541 201 P CA -0.222 62.781 63.100 -0.163 0.000 1.093 201 P CB 0.219 31.637 31.700 -0.471 0.000 1.551 202 L N 4.501 125.785 121.223 0.103 0.000 2.346 202 L HA 0.586 4.926 4.340 0.000 0.000 0.276 202 L C -1.142 175.735 176.870 0.012 0.000 1.006 202 L CA -0.568 54.319 54.840 0.078 0.000 0.817 202 L CB 1.248 43.336 42.059 0.048 0.000 1.272 202 L HN 0.131 nan 8.230 nan 0.000 0.421 203 I N 6.045 126.560 120.570 -0.091 0.000 2.436 203 I HA 0.444 4.614 4.170 0.000 0.000 0.289 203 I C -0.767 175.338 176.117 -0.020 0.000 1.010 203 I CA -0.461 60.756 61.300 -0.139 0.000 1.098 203 I CB 1.808 39.579 38.000 -0.382 0.000 1.266 203 I HN 0.526 nan 8.210 nan 0.000 0.434 204 I N 6.470 127.039 120.570 -0.002 0.000 2.441 204 I HA 0.417 4.587 4.170 0.000 0.000 0.295 204 I C -0.513 175.600 176.117 -0.006 0.000 0.994 204 I CA -0.512 60.795 61.300 0.013 0.000 1.144 204 I CB 1.842 39.840 38.000 -0.004 0.000 1.314 204 I HN 0.604 nan 8.210 nan 0.000 0.445 205 Q N 3.365 123.172 119.800 0.012 0.000 2.501 205 Q HA 0.675 5.015 4.340 0.000 0.000 0.288 205 Q C -0.969 175.017 176.000 -0.024 0.000 1.051 205 Q CA -0.990 54.784 55.803 -0.048 0.000 0.788 205 Q CB 2.207 31.006 28.738 0.102 0.000 1.469 205 Q HN 0.665 nan 8.270 nan 0.000 0.416 206 T N -1.942 112.569 114.554 -0.072 0.000 2.892 206 T HA 0.493 4.843 4.350 0.000 0.000 0.280 206 T C 0.309 175.092 174.700 0.138 0.000 1.004 206 T CA -0.515 61.592 62.100 0.012 0.000 0.950 206 T CB 1.294 70.145 68.868 -0.028 0.000 1.309 206 T HN 0.597 nan 8.240 nan 0.000 0.592 207 S N -1.061 114.705 115.700 0.111 0.000 2.576 207 S HA 0.216 4.686 4.470 0.000 0.000 0.276 207 S C 0.829 175.531 174.600 0.169 0.000 1.339 207 S CA -0.689 57.570 58.200 0.098 0.000 1.039 207 S CB 0.171 63.395 63.200 0.040 0.000 0.902 207 S HN 0.642 nan 8.310 nan 0.000 0.516 208 R N 1.505 122.029 120.500 0.041 0.000 2.356 208 R HA 0.150 4.490 4.340 0.000 0.000 0.234 208 R C 0.375 176.657 176.300 -0.031 0.000 0.929 208 R CA 0.270 56.332 56.100 -0.064 0.000 1.084 208 R CB 0.022 30.122 30.300 -0.333 0.000 1.105 208 R HN 0.830 nan 8.270 nan 0.000 0.515 213 F N 3.528 123.467 119.950 -0.019 0.000 2.467 213 F HA 0.750 5.277 4.527 0.000 0.000 0.362 213 F C 0.245 176.030 175.800 -0.024 0.000 1.090 213 F CA -0.273 57.710 58.000 -0.029 0.000 1.202 213 F CB 0.694 39.668 39.000 -0.043 0.000 1.113 213 F HN 0.625 nan 8.300 nan 0.000 0.541 214 R N 6.188 126.181 120.500 -0.845 0.000 2.628 214 R HA 0.631 4.972 4.340 0.000 0.000 0.288 214 R C -1.540 174.230 176.300 -0.884 0.000 0.980 214 R CA -0.733 54.956 56.100 -0.684 0.000 0.891 214 R CB 1.855 31.974 30.300 -0.303 0.000 1.188 214 R HN 0.818 nan 8.270 nan 0.000 0.450 215 I N 0.772 120.976 120.570 -0.612 0.000 2.647 215 I HA 0.662 4.832 4.170 0.000 0.000 0.295 215 I C -1.276 174.745 176.117 -0.160 0.000 1.078 215 I CA -0.259 60.829 61.300 -0.353 0.000 1.048 215 I CB 1.994 39.880 38.000 -0.190 0.000 1.239 215 I HN 0.615 nan 8.210 nan 0.000 0.421 216 S N 5.435 121.078 115.700 -0.096 0.000 2.536 216 S HA 0.379 4.849 4.470 0.000 0.000 0.271 216 S C -1.309 173.264 174.600 -0.045 0.000 1.134 216 S CA -0.532 57.631 58.200 -0.062 0.000 0.897 216 S CB 1.815 64.981 63.200 -0.057 0.000 1.094 216 S HN 0.737 nan 8.310 nan 0.000 0.473 217 Q N 3.479 123.256 119.800 -0.038 0.000 2.788 217 Q HA 0.415 4.756 4.340 0.000 0.000 0.261 217 Q C -2.505 173.489 176.000 -0.009 0.000 1.029 217 Q CA -1.852 53.933 55.803 -0.030 0.000 0.848 217 Q CB 0.500 29.213 28.738 -0.042 0.000 1.185 217 Q HN 0.467 nan 8.270 nan 0.000 0.482 218 P HA 0.062 nan 4.420 nan 0.000 0.269 218 P C -0.880 176.430 177.300 0.016 0.000 1.209 218 P CA -0.041 63.064 63.100 0.008 0.000 0.776 218 P CB 0.885 32.594 31.700 0.016 0.000 0.876 219 T N 3.299 117.864 114.554 0.018 0.000 2.747 219 T HA 0.368 4.718 4.350 0.000 0.000 0.301 219 T C 0.104 174.860 174.700 0.093 0.000 0.952 219 T CA 0.034 62.154 62.100 0.033 0.000 0.983 219 T CB -0.528 68.342 68.868 0.004 0.000 0.930 219 T HN 0.112 nan 8.240 nan 0.000 0.494 220 I N 2.991 123.633 120.570 0.120 0.000 2.354 220 I HA 0.289 4.459 4.170 0.000 0.000 0.286 220 I C 0.580 176.743 176.117 0.076 0.000 1.007 220 I CA -0.237 61.115 61.300 0.087 0.000 1.167 220 I CB 1.602 39.630 38.000 0.046 0.000 1.320 220 I HN 0.447 nan 8.210 nan 0.000 0.458 221 S N 5.456 121.156 115.700 -0.001 0.000 2.584 221 S HA 0.395 4.865 4.470 0.000 0.000 0.273 221 S C 0.918 175.404 174.600 -0.191 0.000 1.311 221 S CA -0.338 57.712 58.200 -0.249 0.000 1.034 221 S CB 0.538 63.614 63.200 -0.206 0.000 0.939 221 S HN 0.539 nan 8.310 nan 0.000 0.513 222 M N 2.416 121.860 119.600 -0.259 0.000 2.313 222 M HA 0.137 4.617 4.480 0.000 0.000 0.273 222 M C 0.355 176.558 176.300 -0.161 0.000 1.049 222 M CA 0.212 55.412 55.300 -0.166 0.000 1.004 222 M CB -0.487 32.016 32.600 -0.161 0.000 1.461 222 M HN 0.494 nan 8.290 nan 0.000 0.514 223 T N 1.538 115.978 114.554 -0.190 0.000 2.754 223 T HA 0.348 4.698 4.350 0.000 0.000 0.282 223 T C 1.265 175.905 174.700 -0.100 0.000 0.923 223 T CA 1.039 63.052 62.100 -0.145 0.000 1.164 223 T CB 0.078 68.855 68.868 -0.151 0.000 0.873 223 T HN 0.706 nan 8.240 nan 0.000 0.537 224 G N 2.272 111.021 108.800 -0.085 0.000 2.179 224 G HA2 -0.226 3.734 3.960 0.000 0.000 0.260 224 G HA3 -0.226 3.734 3.960 0.000 0.000 0.260 224 G C 0.257 175.127 174.900 -0.051 0.000 0.977 224 G CA 0.242 45.305 45.100 -0.061 0.000 0.641 224 G HN 1.266 nan 8.290 nan 0.000 0.533 225 V N -3.740 116.140 119.914 -0.056 0.000 3.158 225 V HA 0.868 4.988 4.120 0.000 0.000 0.311 225 V C -0.031 176.042 176.094 -0.036 0.000 1.181 225 V CA -0.654 61.624 62.300 -0.037 0.000 1.054 225 V CB 2.143 33.950 31.823 -0.027 0.000 1.085 225 V HN 0.358 nan 8.190 nan 0.000 0.446 226 N N 0.690 119.385 118.700 -0.009 0.000 2.673 226 N HA 0.442 5.182 4.740 0.000 0.000 0.265 226 N C -2.874 172.660 175.510 0.040 0.000 1.709 226 N CA -0.969 52.087 53.050 0.010 0.000 0.792 226 N CB 1.071 39.563 38.487 0.008 0.000 1.286 226 N HN 0.645 nan 8.380 nan 0.000 0.506 227 P HA -0.044 nan 4.420 nan 0.000 0.264 227 P C -0.220 177.127 177.300 0.079 0.000 1.179 227 P CA 0.411 63.544 63.100 0.057 0.000 0.763 227 P CB 0.976 32.706 31.700 0.050 0.000 0.806 228 T N 1.362 115.970 114.554 0.091 0.000 2.948 228 T HA 0.218 4.568 4.350 0.000 0.000 0.285 228 T C 1.073 175.849 174.700 0.126 0.000 1.019 228 T CA -0.664 61.502 62.100 0.110 0.000 1.013 228 T CB 0.437 69.384 68.868 0.131 0.000 1.117 228 T HN 0.151 nan 8.240 nan 0.000 0.533 229 L N 2.344 123.643 121.223 0.127 0.000 2.042 229 L HA 0.029 4.369 4.340 0.000 0.000 0.210 229 L C 2.486 179.562 176.870 0.342 0.000 1.076 229 L CA 1.840 56.770 54.840 0.150 0.000 0.749 229 L CB -0.482 41.583 42.059 0.010 0.000 0.893 229 L HN 0.517 nan 8.230 nan 0.000 0.432 230 K N -0.285 120.347 120.400 0.387 0.000 2.147 230 K HA -0.172 4.148 4.320 0.000 0.000 0.205 230 K C 1.653 178.351 176.600 0.164 0.000 1.049 230 K CA 1.413 57.889 56.287 0.315 0.000 0.936 230 K CB -0.359 32.261 32.500 0.201 0.000 0.722 230 K HN 0.415 nan 8.250 nan 0.000 0.446 231 D N 0.469 120.953 120.400 0.140 0.000 2.178 231 D HA -0.137 4.503 4.640 0.000 0.000 0.202 231 D C 1.617 177.969 176.300 0.087 0.000 0.974 231 D CA 1.033 55.086 54.000 0.089 0.000 0.841 231 D CB -0.027 40.818 40.800 0.075 0.000 0.953 231 D HN 0.504 nan 8.370 nan 0.000 0.478 232 I N -1.498 119.143 120.570 0.119 0.000 3.855 232 I HA 0.216 4.387 4.170 0.000 0.000 0.327 232 I C 1.598 177.799 176.117 0.140 0.000 1.359 232 I CA -0.016 61.348 61.300 0.106 0.000 1.142 232 I CB -0.024 38.032 38.000 0.093 0.000 1.041 232 I HN -0.212 nan 8.210 nan 0.000 0.403 233 E N 2.281 122.581 120.200 0.166 0.000 2.171 233 E HA -0.202 4.148 4.350 0.000 0.000 0.197 233 E C 2.179 178.832 176.600 0.088 0.000 0.997 233 E CA 1.751 58.250 56.400 0.165 0.000 0.810 233 E CB -0.206 29.492 29.700 -0.003 0.000 0.738 233 E HN 0.675 nan 8.360 nan 0.000 0.467 234 G N 0.488 109.321 108.800 0.055 0.000 2.418 234 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 234 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 234 G C 0.953 175.877 174.900 0.041 0.000 1.158 234 G CA 1.160 46.281 45.100 0.033 0.000 0.771 234 G HN 0.335 nan 8.290 nan 0.000 0.545 235 D N 0.398 120.829 120.400 0.052 0.000 2.103 235 D HA -0.029 4.611 4.640 0.000 0.000 0.199 235 D C 2.439 178.769 176.300 0.050 0.000 0.978 235 D CA 0.437 54.463 54.000 0.043 0.000 0.829 235 D CB -0.103 40.722 40.800 0.042 0.000 0.981 235 D HN 0.330 nan 8.370 nan 0.000 0.464 236 I N 0.632 121.254 120.570 0.086 0.000 2.163 236 I HA -0.285 3.885 4.170 0.000 0.000 0.243 236 I C 2.804 178.973 176.117 0.087 0.000 1.085 236 I CA 1.000 62.360 61.300 0.099 0.000 1.347 236 I CB -0.634 37.480 38.000 0.190 0.000 1.044 236 I HN 0.119 nan 8.210 nan 0.000 0.408 237 L N -0.978 120.299 121.223 0.090 0.000 2.275 237 L HA -0.162 4.179 4.340 0.000 0.000 0.215 237 L C 1.969 178.854 176.870 0.025 0.000 1.119 237 L CA 2.132 57.006 54.840 0.057 0.000 0.790 237 L CB -1.321 40.760 42.059 0.036 0.000 0.919 237 L HN 0.195 nan 8.230 nan 0.000 0.443 238 D N -0.446 119.965 120.400 0.019 0.000 2.350 238 D HA -0.028 4.612 4.640 0.000 0.000 0.216 238 D C 2.007 178.300 176.300 -0.012 0.000 0.968 238 D CA 1.466 55.468 54.000 0.002 0.000 0.894 238 D CB 0.387 41.187 40.800 0.001 0.000 0.909 238 D HN 0.485 nan 8.370 nan 0.000 0.520 239 V N 0.243 120.149 119.914 -0.012 0.000 3.506 239 V HA 0.091 4.212 4.120 0.000 0.000 0.263 239 V C 0.912 176.986 176.094 -0.033 0.000 1.203 239 V CA 0.769 63.045 62.300 -0.040 0.000 1.133 239 V CB -0.660 31.133 31.823 -0.050 0.000 0.802 239 V HN 0.386 nan 8.190 nan 0.000 0.459 248 V N 1.000 120.982 119.914 0.113 0.000 2.876 248 V HA 0.822 4.942 4.120 0.000 0.000 0.312 248 V C -1.148 175.048 176.094 0.169 0.000 1.085 248 V CA -0.652 61.722 62.300 0.125 0.000 0.945 248 V CB 1.754 33.652 31.823 0.125 0.000 1.017 248 V HN 0.562 nan 8.190 nan 0.000 0.428 249 M N 5.511 125.163 119.600 0.087 0.000 2.268 249 M HA 0.592 5.072 4.480 0.000 0.000 0.344 249 M C -1.304 174.938 176.300 -0.097 0.000 1.106 249 M CA -0.506 54.805 55.300 0.018 0.000 1.010 249 M CB 1.656 34.243 32.600 -0.023 0.000 1.649 249 M HN 0.459 nan 8.290 nan 0.000 0.443 250 V N 6.705 126.479 119.914 -0.234 0.000 2.389 250 V HA 0.278 4.398 4.120 0.000 0.000 0.264 250 V C -0.038 175.859 176.094 -0.328 0.000 1.049 250 V CA -0.368 61.731 62.300 -0.335 0.000 0.932 250 V CB 0.356 31.805 31.823 -0.625 0.000 1.011 250 V HN 0.611 nan 8.190 nan 0.000 0.475 251 I N 4.695 125.100 120.570 -0.275 0.000 2.354 251 I HA 0.418 4.588 4.170 0.000 0.000 0.292 251 I C -0.091 175.931 176.117 -0.159 0.000 0.989 251 I CA -0.188 60.919 61.300 -0.320 0.000 1.188 251 I CB 1.401 39.146 38.000 -0.426 0.000 1.342 251 I HN 0.645 nan 8.210 nan 0.000 0.457 252 C N 6.927 126.149 119.300 -0.130 0.000 2.535 252 C HA 0.380 4.840 4.460 0.000 0.000 0.319 252 C C 0.250 175.245 174.990 0.008 0.000 1.171 252 C CA -0.151 58.851 59.018 -0.027 0.000 1.394 252 C CB 0.986 28.702 27.740 -0.039 0.000 1.990 252 C HN 0.895 nan 8.230 nan 0.000 0.466 253 Q N 3.335 123.177 119.800 0.070 0.000 2.453 253 Q HA -0.200 4.140 4.340 0.000 0.000 0.294 253 Q C 1.087 177.147 176.000 0.099 0.000 1.295 253 Q CA 1.554 57.409 55.803 0.086 0.000 0.853 253 Q CB -1.692 27.088 28.738 0.070 0.000 1.193 253 Q HN 2.041 nan 8.270 nan 0.000 0.461 254 G N -0.226 108.662 108.800 0.146 0.000 2.166 254 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 254 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 254 G C 0.360 175.415 174.900 0.258 0.000 0.986 254 G CA 0.869 46.147 45.100 0.296 0.000 0.683 254 G HN 0.772 nan 8.290 nan 0.000 0.527 255 I N -3.441 117.129 120.570 -0.000 0.000 3.042 255 I HA 0.831 5.001 4.170 0.000 0.000 0.310 255 I C -0.102 175.856 176.117 -0.264 0.000 1.117 255 I CA -1.543 59.707 61.300 -0.083 0.000 1.003 255 I CB 1.915 39.907 38.000 -0.012 0.000 1.228 255 I HN 0.151 nan 8.210 nan 0.000 0.443 256 E N 3.042 123.091 120.200 -0.251 0.000 2.313 256 E HA 0.455 4.806 4.350 0.000 0.000 0.276 256 E C -1.560 174.920 176.600 -0.200 0.000 1.031 256 E CA -0.486 55.754 56.400 -0.267 0.000 0.857 256 E CB 1.442 31.024 29.700 -0.196 0.000 1.040 256 E HN 0.545 nan 8.360 nan 0.000 0.408 257 I N 5.485 125.901 120.570 -0.257 0.000 2.433 257 I HA 0.296 4.466 4.170 0.000 0.000 0.292 257 I C -2.275 173.647 176.117 -0.325 0.000 1.001 257 I CA -2.666 58.480 61.300 -0.256 0.000 1.119 257 I CB 1.675 39.520 38.000 -0.258 0.000 1.289 257 I HN 0.557 nan 8.210 nan 0.000 0.438 258 P HA 0.010 nan 4.420 nan 0.000 0.268 258 P C -0.002 177.092 177.300 -0.343 0.000 1.204 258 P CA -0.039 62.862 63.100 -0.331 0.000 0.768 258 P CB 0.300 31.642 31.700 -0.598 0.000 0.842 259 W N 1.337 122.559 121.300 -0.131 0.000 2.468 259 W HA -0.137 4.524 4.660 0.000 0.000 0.262 259 W C 2.097 178.605 176.519 -0.018 0.000 1.241 259 W CA 0.947 58.267 57.345 -0.041 0.000 1.232 259 W CB -0.533 28.947 29.460 0.034 0.000 1.124 259 W HN 0.557 nan 8.180 nan 0.000 0.597 260 H N -1.682 117.511 119.070 0.205 0.000 2.539 260 H HA 0.193 4.749 4.556 0.000 0.000 0.269 260 H C 0.857 176.239 175.328 0.090 0.000 0.980 260 H CA -0.064 56.066 56.048 0.137 0.000 1.152 260 H CB -0.974 28.852 29.762 0.106 0.000 1.407 260 H HN 0.171 nan 8.280 nan 0.000 0.564 261 M N 1.838 121.349 119.600 -0.147 0.000 2.248 261 M HA 0.192 4.672 4.480 0.000 0.000 0.337 261 M C -0.702 175.612 176.300 0.024 0.000 1.121 261 M CA -0.331 54.928 55.300 -0.069 0.000 1.155 261 M CB 0.784 33.302 32.600 -0.137 0.000 1.514 261 M HN 0.079 nan 8.290 nan 0.000 0.452 262 L N 5.568 126.826 121.223 0.058 0.000 2.367 262 L HA 0.080 4.420 4.340 0.000 0.000 0.275 262 L C 1.213 178.137 176.870 0.088 0.000 1.129 262 L CA -0.312 54.583 54.840 0.091 0.000 0.839 262 L CB 0.523 42.657 42.059 0.124 0.000 1.133 262 L HN 0.930 nan 8.230 nan 0.000 0.453 263 L N 2.743 124.025 121.223 0.100 0.000 1.990 263 L HA -0.318 4.023 4.340 0.000 0.000 0.213 263 L C 2.273 179.231 176.870 0.146 0.000 1.072 263 L CA 1.889 56.791 54.840 0.103 0.000 0.755 263 L CB -0.343 41.775 42.059 0.098 0.000 0.889 263 L HN 0.724 nan 8.230 nan 0.000 0.432 264 Y N 0.825 121.169 120.300 0.072 0.000 2.114 264 Y HA -0.366 4.184 4.550 0.000 0.000 0.282 264 Y C 2.338 178.318 175.900 0.133 0.000 1.165 264 Y CA 2.148 60.310 58.100 0.102 0.000 1.148 264 Y CB -0.491 38.004 38.460 0.058 0.000 0.972 264 Y HN 0.301 nan 8.280 nan 0.000 0.504 265 D N 0.164 120.561 120.400 -0.005 0.000 2.092 265 D HA -0.230 4.410 4.640 0.000 0.000 0.193 265 D C 2.437 178.677 176.300 -0.100 0.000 0.994 265 D CA 1.539 55.489 54.000 -0.084 0.000 0.828 265 D CB -0.555 40.272 40.800 0.045 0.000 0.963 265 D HN 0.483 nan 8.370 nan 0.000 0.450 266 L N -0.485 120.721 121.223 -0.027 0.000 2.012 266 L HA -0.252 4.088 4.340 0.000 0.000 0.210 266 L C 2.420 179.274 176.870 -0.026 0.000 1.073 266 L CA 1.626 56.453 54.840 -0.021 0.000 0.748 266 L CB -0.454 41.605 42.059 0.001 0.000 0.891 266 L HN 0.193 nan 8.230 nan 0.000 0.431 267 Y N 0.356 120.598 120.300 -0.097 0.000 2.114 267 Y HA -0.283 4.267 4.550 0.000 0.000 0.284 267 Y C 2.719 178.550 175.900 -0.116 0.000 1.143 267 Y CA 2.037 60.086 58.100 -0.085 0.000 1.135 267 Y CB -0.591 37.824 38.460 -0.076 0.000 0.980 267 Y HN 0.319 nan 8.280 nan 0.000 0.499 268 S N -0.269 115.262 115.700 -0.282 0.000 2.419 268 S HA -0.203 4.267 4.470 0.000 0.000 0.235 268 S C 1.926 176.399 174.600 -0.211 0.000 1.019 268 S CA 1.907 59.914 58.200 -0.323 0.000 0.982 268 S CB -0.458 62.428 63.200 -0.524 0.000 0.789 268 S HN 0.571 nan 8.310 nan 0.000 0.490 269 K N -0.499 119.804 120.400 -0.162 0.000 2.262 269 K HA 0.386 4.706 4.320 0.000 0.000 0.200 269 K C 0.974 177.557 176.600 -0.027 0.000 1.058 269 K CA 0.301 56.552 56.287 -0.060 0.000 0.974 269 K CB 0.213 32.697 32.500 -0.028 0.000 0.910 269 K HN 0.302 nan 8.250 nan 0.000 0.484 270 L N 2.336 123.528 121.223 -0.051 0.000 2.769 270 L HA 0.230 4.570 4.340 0.000 0.000 0.240 270 L C 0.285 177.164 176.870 0.016 0.000 1.163 270 L CA -0.387 54.456 54.840 0.005 0.000 0.962 270 L CB -0.112 41.955 42.059 0.013 0.000 1.258 270 L HN 0.147 nan 8.230 nan 0.000 0.513 271 R N -0.117 120.318 120.500 -0.107 0.000 2.734 271 R HA 0.236 4.576 4.340 0.000 0.000 0.266 271 R C 0.026 176.405 176.300 0.132 0.000 1.044 271 R CA -0.220 55.822 56.100 -0.097 0.000 1.128 271 R CB 0.441 30.425 30.300 -0.525 0.000 1.010 271 R HN -0.105 nan 8.270 nan 0.000 0.461 272 S N 1.372 117.229 115.700 0.262 0.000 2.655 272 S HA 0.072 4.543 4.470 0.000 0.000 0.265 272 S C 0.761 175.639 174.600 0.463 0.000 1.240 272 S CA -0.597 57.831 58.200 0.380 0.000 0.986 272 S CB 0.293 63.765 63.200 0.453 0.000 0.985 272 S HN 0.713 nan 8.310 nan 0.000 0.562 273 F N 1.063 121.247 119.950 0.389 0.000 2.583 273 F HA -0.025 4.502 4.527 0.000 0.000 0.297 273 F C 1.200 177.582 175.800 0.970 0.000 1.131 273 F CA 0.835 59.224 58.000 0.648 0.000 1.467 273 F CB -0.381 38.790 39.000 0.285 0.000 1.097 273 F HN 0.497 nan 8.300 nan 0.000 0.586 274 D N -0.691 119.632 120.400 -0.128 0.000 2.349 274 D HA 0.229 4.869 4.640 0.000 0.000 0.214 274 D C 1.840 177.501 176.300 -1.065 0.000 1.063 274 D CA 0.510 54.280 54.000 -0.384 0.000 0.847 274 D CB 0.119 40.819 40.800 -0.166 0.000 0.933 274 D HN 0.412 nan 8.370 nan 0.000 0.513 275 G N -0.611 107.653 108.800 -0.893 0.000 2.234 275 G HA2 -0.225 3.735 3.960 0.000 0.000 0.235 275 G HA3 -0.225 3.735 3.960 0.000 0.000 0.235 275 G C -0.042 174.485 174.900 -0.621 0.000 0.997 275 G CA -0.190 44.084 45.100 -1.377 0.000 0.623 275 G HN 0.307 nan 8.290 nan 0.000 0.514 276 F N 0.707 120.505 119.950 -0.254 0.000 2.397 276 F HA 0.690 5.218 4.527 0.000 0.000 0.331 276 F C 0.694 176.440 175.800 -0.090 0.000 1.090 276 F CA -0.876 57.013 58.000 -0.185 0.000 1.065 276 F CB 1.501 40.228 39.000 -0.456 0.000 1.184 276 F HN 0.031 nan 8.300 nan 0.000 0.499 277 L N 4.165 125.485 121.223 0.161 0.000 2.275 277 L HA 0.411 4.751 4.340 0.000 0.000 0.288 277 L C -1.588 175.292 176.870 0.017 0.000 1.046 277 L CA -0.590 54.340 54.840 0.151 0.000 0.805 277 L CB 0.643 42.858 42.059 0.259 0.000 1.193 277 L HN 0.565 nan 8.230 nan 0.000 0.426 278 Y N 5.169 125.560 120.300 0.152 0.000 2.335 278 Y HA 0.448 4.998 4.550 0.000 0.000 0.338 278 Y C 0.097 176.036 175.900 0.064 0.000 0.977 278 Y CA -0.861 57.313 58.100 0.122 0.000 1.114 278 Y CB 1.762 40.308 38.460 0.143 0.000 1.182 278 Y HN 0.308 nan 8.280 nan 0.000 0.463 279 I N 3.126 123.795 120.570 0.166 0.000 2.404 279 I HA 0.347 4.517 4.170 0.000 0.000 0.293 279 I C -0.141 176.016 176.117 0.066 0.000 0.992 279 I CA -0.741 60.596 61.300 0.062 0.000 1.149 279 I CB 1.654 39.651 38.000 -0.004 0.000 1.315 279 I HN 0.565 nan 8.210 nan 0.000 0.446 280 T N 6.769 121.338 114.554 0.025 0.000 2.792 280 T HA 0.492 4.842 4.350 0.000 0.000 0.280 280 T C -0.252 174.438 174.700 -0.017 0.000 0.990 280 T CA -0.500 61.616 62.100 0.027 0.000 0.960 280 T CB 1.361 70.254 68.868 0.041 0.000 0.939 280 T HN 0.074 nan 8.240 nan 0.000 0.439 281 L N 4.770 125.993 121.223 0.001 0.000 2.281 281 L HA 0.571 4.911 4.340 0.000 0.000 0.285 281 L C 0.045 176.927 176.870 0.019 0.000 1.074 281 L CA -0.301 54.541 54.840 0.003 0.000 0.817 281 L CB 0.772 42.844 42.059 0.021 0.000 1.168 281 L HN 0.551 nan 8.230 nan 0.000 0.434 282 V N 3.502 123.426 119.914 0.017 0.000 2.789 282 V HA 0.794 4.914 4.120 0.000 0.000 0.311 282 V C -2.541 173.587 176.094 0.056 0.000 1.073 282 V CA -1.751 60.578 62.300 0.048 0.000 0.921 282 V CB 1.869 33.745 31.823 0.088 0.000 1.009 282 V HN 0.603 nan 8.190 nan 0.000 0.426 283 P HA 0.000 nan 4.420 nan 0.000 0.216 283 P CA 0.000 63.136 63.100 0.060 0.000 0.800 283 P CB 0.000 31.729 31.700 0.049 0.000 0.726