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 3mi0_1_1 DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA LRAXXXXXXX XXXXXLGVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.609 174.600 0.015 0.000 1.055 8 S CA 0.000 58.207 58.200 0.012 0.000 1.107 8 S CB 0.000 63.208 63.200 0.013 0.000 0.593 9 P HA -0.217 nan 4.420 nan 0.000 0.219 9 P C 1.058 178.378 177.300 0.032 0.000 1.161 9 P CA 1.585 64.698 63.100 0.021 0.000 0.909 9 P CB 0.102 31.815 31.700 0.022 0.000 0.793 10 E N -1.280 118.940 120.200 0.034 0.000 2.331 10 E HA -0.239 4.111 4.350 -0.000 0.000 0.199 10 E C 2.046 178.674 176.600 0.046 0.000 1.008 10 E CA 0.727 57.154 56.400 0.043 0.000 0.843 10 E CB -0.157 29.565 29.700 0.036 0.000 0.761 10 E HN 0.282 nan 8.360 nan 0.000 0.507 11 Q N 0.705 120.525 119.800 0.034 0.000 2.036 11 Q HA -0.013 4.326 4.340 -0.000 0.000 0.195 11 Q C 2.055 178.073 176.000 0.030 0.000 0.971 11 Q CA 1.645 57.466 55.803 0.030 0.000 0.826 11 Q CB -0.441 28.308 28.738 0.019 0.000 0.896 11 Q HN 0.164 nan 8.270 nan 0.000 0.449 12 A N 0.801 123.631 122.820 0.017 0.000 1.903 12 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 12 A C 2.236 179.824 177.584 0.008 0.000 1.191 12 A CA 2.169 54.205 52.037 -0.002 0.000 0.638 12 A CB -0.820 18.171 19.000 -0.016 0.000 0.823 12 A HN 0.565 nan 8.150 nan 0.000 0.451 13 M N -2.033 117.598 119.600 0.053 0.000 2.213 13 M HA -0.167 4.313 4.480 -0.000 0.000 0.263 13 M C 2.366 178.785 176.300 0.198 0.000 1.062 13 M CA 1.971 57.356 55.300 0.143 0.000 1.105 13 M CB -0.221 32.493 32.600 0.191 0.000 1.385 13 M HN 0.467 nan 8.290 nan 0.000 0.417 14 R N 0.354 120.929 120.500 0.125 0.000 2.093 14 R HA -0.116 4.224 4.340 -0.000 0.000 0.224 14 R C 1.795 178.148 176.300 0.089 0.000 1.101 14 R CA 1.444 57.614 56.100 0.117 0.000 0.979 14 R CB -0.244 30.102 30.300 0.077 0.000 0.877 14 R HN 0.147 nan 8.270 nan 0.000 0.441 15 E N 0.468 120.699 120.200 0.052 0.000 2.023 15 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 15 E C 1.910 178.515 176.600 0.009 0.000 1.003 15 E CA 1.903 58.315 56.400 0.019 0.000 0.809 15 E CB -0.043 29.657 29.700 -0.001 0.000 0.755 15 E HN 0.297 nan 8.360 nan 0.000 0.449 16 R N -0.386 120.109 120.500 -0.008 0.000 2.070 16 R HA -0.094 4.246 4.340 -0.000 0.000 0.233 16 R C 2.706 179.055 176.300 0.082 0.000 1.137 16 R CA 1.437 57.502 56.100 -0.059 0.000 0.945 16 R CB -0.774 29.333 30.300 -0.323 0.000 0.845 16 R HN 0.114 nan 8.270 nan 0.000 0.430 17 S N 0.469 116.346 115.700 0.295 0.000 2.374 17 S HA -0.191 4.279 4.470 -0.000 0.000 0.227 17 S C 1.832 176.442 174.600 0.017 0.000 1.037 17 S CA 1.379 59.782 58.200 0.339 0.000 1.024 17 S CB -0.126 63.318 63.200 0.407 0.000 0.861 17 S HN 0.233 nan 8.310 nan 0.000 0.456 18 E N 0.901 121.123 120.200 0.038 0.000 2.072 18 E HA -0.074 4.275 4.350 -0.000 0.000 0.191 18 E C 2.113 178.679 176.600 -0.056 0.000 0.985 18 E CA 0.789 57.185 56.400 -0.006 0.000 0.801 18 E CB -0.655 29.054 29.700 0.015 0.000 0.750 18 E HN 0.563 nan 8.360 nan 0.000 0.452 19 L N 0.270 121.459 121.223 -0.057 0.000 2.042 19 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 19 L C 2.215 179.016 176.870 -0.115 0.000 1.076 19 L CA 1.655 56.455 54.840 -0.066 0.000 0.749 19 L CB -0.212 41.816 42.059 -0.052 0.000 0.893 19 L HN 0.069 nan 8.230 nan 0.000 0.432 20 A N -0.235 122.449 122.820 -0.226 0.000 1.854 20 A HA -0.228 4.092 4.320 -0.000 0.000 0.214 20 A C 2.415 179.774 177.584 -0.375 0.000 1.192 20 A CA 1.506 53.313 52.037 -0.384 0.000 0.611 20 A CB -0.676 17.812 19.000 -0.854 0.000 0.832 20 A HN 0.457 nan 8.150 nan 0.000 0.442 21 R N 0.003 120.251 120.500 -0.420 0.000 2.103 21 R HA -0.186 4.154 4.340 -0.000 0.000 0.242 21 R C 2.121 178.389 176.300 -0.053 0.000 1.142 21 R CA 1.978 57.995 56.100 -0.139 0.000 0.960 21 R CB -0.252 30.034 30.300 -0.022 0.000 0.858 21 R HN 0.528 nan 8.270 nan 0.000 0.439 22 K N -0.921 119.444 120.400 -0.058 0.000 2.026 22 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 22 K C 2.083 178.673 176.600 -0.016 0.000 1.048 22 K CA 1.427 57.700 56.287 -0.024 0.000 0.929 22 K CB -0.369 32.117 32.500 -0.023 0.000 0.713 22 K HN 0.373 nan 8.250 nan 0.000 0.439 23 G N 1.478 110.261 108.800 -0.028 0.000 2.440 23 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 23 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 23 G C 1.508 176.420 174.900 0.021 0.000 1.154 23 G CA 0.857 45.954 45.100 -0.005 0.000 0.767 23 G HN 0.161 nan 8.290 nan 0.000 0.552 24 I N 1.253 121.836 120.570 0.022 0.000 2.286 24 I HA -0.074 4.096 4.170 -0.000 0.000 0.245 24 I C 3.280 179.424 176.117 0.046 0.000 1.104 24 I CA 0.820 62.152 61.300 0.054 0.000 1.397 24 I CB -0.256 37.792 38.000 0.079 0.000 1.072 24 I HN 0.218 nan 8.210 nan 0.000 0.417 25 A N 0.915 123.755 122.820 0.033 0.000 1.948 25 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 25 A C 2.372 179.973 177.584 0.027 0.000 1.177 25 A CA 1.887 53.942 52.037 0.030 0.000 0.636 25 A CB -0.690 18.324 19.000 0.023 0.000 0.815 25 A HN 0.402 nan 8.150 nan 0.000 0.449 26 R N -0.659 119.856 120.500 0.025 0.000 2.323 26 R HA 0.300 4.639 4.340 -0.000 0.000 0.198 26 R C 0.528 176.849 176.300 0.034 0.000 0.988 26 R CA 0.573 56.688 56.100 0.024 0.000 1.041 26 R CB -0.284 30.027 30.300 0.018 0.000 0.926 26 R HN 0.495 nan 8.270 nan 0.000 0.476 27 A N 0.685 123.532 122.820 0.045 0.000 2.269 27 A HA 0.428 4.747 4.320 -0.000 0.000 0.327 27 A C -0.625 176.991 177.584 0.053 0.000 1.112 27 A CA -0.842 51.231 52.037 0.061 0.000 0.865 27 A CB 0.699 19.753 19.000 0.091 0.000 1.227 27 A HN 0.104 nan 8.150 nan 0.000 0.498 28 K N 0.729 121.166 120.400 0.062 0.000 2.397 28 K HA 0.194 4.514 4.320 -0.000 0.000 0.265 28 K C 0.100 176.723 176.600 0.038 0.000 0.982 28 K CA 0.331 56.648 56.287 0.049 0.000 0.931 28 K CB 0.244 32.780 32.500 0.059 0.000 0.943 28 K HN 0.575 nan 8.250 nan 0.000 0.501 29 S N 0.291 116.006 115.700 0.025 0.000 2.617 29 S HA 0.530 5.000 4.470 -0.000 0.000 0.283 29 S C -0.384 174.222 174.600 0.011 0.000 1.189 29 S CA -0.877 57.332 58.200 0.015 0.000 1.036 29 S CB 1.368 64.574 63.200 0.010 0.000 1.014 29 S HN 0.290 nan 8.310 nan 0.000 0.522 30 V N 2.153 122.069 119.914 0.004 0.000 2.841 30 V HA 0.746 4.866 4.120 -0.000 0.000 0.310 30 V C -0.573 175.537 176.094 0.027 0.000 1.090 30 V CA -0.871 61.437 62.300 0.014 0.000 0.930 30 V CB 1.712 33.526 31.823 -0.015 0.000 1.014 30 V HN 0.762 nan 8.190 nan 0.000 0.425 31 V N 0.250 120.193 119.914 0.048 0.000 2.876 31 V HA 1.068 5.188 4.120 -0.000 0.000 0.312 31 V C -0.334 175.800 176.094 0.066 0.000 1.085 31 V CA -0.775 61.550 62.300 0.041 0.000 0.945 31 V CB 1.762 33.577 31.823 -0.013 0.000 1.017 31 V HN 1.463 nan 8.190 nan 0.000 0.428 32 A N 4.805 127.648 122.820 0.038 0.000 2.374 32 A HA 0.977 5.297 4.320 -0.000 0.000 0.305 32 A C -1.104 176.445 177.584 -0.060 0.000 1.053 32 A CA -0.621 51.359 52.037 -0.095 0.000 0.726 32 A CB 1.455 20.387 19.000 -0.113 0.000 1.229 32 A HN 2.010 nan 8.150 nan 0.000 0.431 33 L N -0.229 120.943 121.223 -0.084 0.000 2.434 33 L HA 0.955 5.295 4.340 -0.000 0.000 0.260 33 L C 0.022 176.943 176.870 0.084 0.000 0.983 33 L CA -1.079 53.777 54.840 0.027 0.000 0.820 33 L CB 0.990 43.098 42.059 0.083 0.000 1.361 33 L HN 0.912 nan 8.230 nan 0.000 0.410 34 A N 1.603 124.501 122.820 0.130 0.000 2.388 34 A HA 0.679 4.999 4.320 -0.000 0.000 0.257 34 A C -0.726 177.073 177.584 0.359 0.000 1.095 34 A CA 0.161 52.305 52.037 0.178 0.000 0.791 34 A CB -0.069 19.015 19.000 0.141 0.000 1.029 34 A HN 1.173 nan 8.150 nan 0.000 0.489 35 Y N -1.782 118.575 120.300 0.094 0.000 2.715 35 Y HA 0.632 5.182 4.550 0.000 0.000 0.331 35 Y C 1.001 176.927 175.900 0.043 0.000 1.197 35 Y CA -0.406 57.743 58.100 0.081 0.000 1.079 35 Y CB 0.771 39.261 38.460 0.051 0.000 1.298 35 Y HN 0.714 nan 8.280 nan 0.000 0.477 36 A N 0.918 123.732 122.820 -0.010 0.000 1.892 36 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 36 A C 1.899 179.244 177.584 -0.397 0.000 1.188 36 A CA 2.332 54.289 52.037 -0.134 0.000 0.631 36 A CB -1.727 17.289 19.000 0.027 0.000 0.822 36 A HN 1.289 nan 8.150 nan 0.000 0.447 37 G N -2.608 105.668 108.800 -0.873 0.000 2.985 37 G HA2 0.440 4.400 3.960 -0.000 0.000 0.209 37 G HA3 0.440 4.400 3.960 -0.000 0.000 0.209 37 G C 0.797 175.257 174.900 -0.733 0.000 1.165 37 G CA 0.819 45.511 45.100 -0.679 0.000 0.776 37 G HN 1.512 nan 8.290 nan 0.000 0.541 38 G N -1.357 106.872 108.800 -0.952 0.000 2.061 38 G HA2 0.124 4.084 3.960 -0.000 0.000 0.059 38 G HA3 0.124 4.084 3.960 -0.000 0.000 0.059 38 G C -1.238 173.505 174.900 -0.262 0.000 1.013 38 G CA 0.036 44.886 45.100 -0.417 0.000 1.185 38 G HN 0.655 nan 8.290 nan 0.000 0.410 39 V N 0.921 120.835 119.914 -0.000 0.000 2.789 39 V HA 0.768 4.888 4.120 -0.000 0.000 0.311 39 V C -0.886 175.267 176.094 0.099 0.000 1.073 39 V CA -0.571 61.755 62.300 0.042 0.000 0.921 39 V CB 1.730 33.458 31.823 -0.159 0.000 1.009 39 V HN 1.023 nan 8.190 nan 0.000 0.426 40 L N 4.109 125.317 121.223 -0.024 0.000 2.346 40 L HA 0.744 5.084 4.340 -0.000 0.000 0.276 40 L C -1.463 175.230 176.870 -0.295 0.000 1.006 40 L CA 0.077 54.843 54.840 -0.123 0.000 0.817 40 L CB 1.456 43.399 42.059 -0.193 0.000 1.272 40 L HN 0.461 nan 8.230 nan 0.000 0.421 41 F N 4.760 124.733 119.950 0.039 0.000 2.449 41 F HA 0.652 5.179 4.527 -0.000 0.000 0.342 41 F C -0.361 175.445 175.800 0.011 0.000 1.127 41 F CA -0.660 57.366 58.000 0.042 0.000 0.975 41 F CB 1.982 41.037 39.000 0.090 0.000 1.146 41 F HN 0.126 nan 8.300 nan 0.000 0.444 42 V N 3.097 123.115 119.914 0.173 0.000 2.531 42 V HA 0.890 5.010 4.120 -0.000 0.000 0.301 42 V C -0.505 175.641 176.094 0.085 0.000 1.034 42 V CA -0.795 61.561 62.300 0.094 0.000 0.865 42 V CB 1.498 33.338 31.823 0.029 0.000 0.995 42 V HN 0.872 nan 8.190 nan 0.000 0.424 43 A N 3.181 126.044 122.820 0.073 0.000 2.475 43 A HA 0.779 5.099 4.320 -0.000 0.000 0.301 43 A C -0.591 177.020 177.584 0.044 0.000 1.059 43 A CA -0.670 51.398 52.037 0.053 0.000 0.710 43 A CB 1.607 20.637 19.000 0.051 0.000 1.288 43 A HN 0.860 nan 8.150 nan 0.000 0.408 44 E N 1.517 121.739 120.200 0.036 0.000 1.996 44 E HA 0.300 4.650 4.350 -0.000 0.000 0.280 44 E C -0.900 175.726 176.600 0.044 0.000 1.092 44 E CA -0.205 56.215 56.400 0.033 0.000 0.862 44 E CB 0.231 29.946 29.700 0.024 0.000 1.066 44 E HN 0.502 nan 8.360 nan 0.000 0.396 45 N N 5.758 124.485 118.700 0.045 0.000 2.410 45 N HA 0.260 5.000 4.740 -0.000 0.000 0.287 45 N C -2.139 173.392 175.510 0.034 0.000 1.044 45 N CA -2.031 51.049 53.050 0.051 0.000 0.881 45 N CB 1.892 40.423 38.487 0.073 0.000 1.405 45 N HN 0.223 nan 8.380 nan 0.000 0.490 46 P HA -0.038 nan 4.420 nan 0.000 0.217 46 P C 0.448 177.751 177.300 0.005 0.000 1.154 46 P CA 0.396 63.503 63.100 0.011 0.000 0.841 46 P CB 0.149 31.852 31.700 0.005 0.000 0.788 47 S N 0.270 115.968 115.700 -0.003 0.000 2.566 47 S HA -0.020 4.450 4.470 -0.000 0.000 0.280 47 S C 1.491 176.090 174.600 -0.002 0.000 1.343 47 S CA -0.158 58.030 58.200 -0.020 0.000 1.036 47 S CB 0.370 63.535 63.200 -0.057 0.000 0.866 47 S HN 0.194 nan 8.310 nan 0.000 0.526 48 R N 1.573 122.068 120.500 -0.007 0.000 2.279 48 R HA 0.287 4.627 4.340 -0.000 0.000 0.195 48 R C 1.685 177.992 176.300 0.012 0.000 0.905 48 R CA 0.457 56.562 56.100 0.008 0.000 1.044 48 R CB -0.307 29.996 30.300 0.005 0.000 1.056 48 R HN 0.459 nan 8.270 nan 0.000 0.535 49 S N 1.096 116.789 115.700 -0.011 0.000 2.502 49 S HA 0.287 4.757 4.470 -0.000 0.000 0.228 49 S C 0.560 175.155 174.600 -0.008 0.000 1.061 49 S CA -0.220 57.976 58.200 -0.007 0.000 0.935 49 S CB 0.227 63.411 63.200 -0.026 0.000 0.809 49 S HN 0.080 nan 8.310 nan 0.000 0.510 50 L N 3.016 124.186 121.223 -0.088 0.000 2.315 50 L HA 0.354 4.694 4.340 -0.000 0.000 0.283 50 L C -0.090 176.838 176.870 0.097 0.000 1.089 50 L CA -0.139 54.602 54.840 -0.165 0.000 0.833 50 L CB 0.327 42.020 42.059 -0.610 0.000 1.170 50 L HN 0.179 nan 8.230 nan 0.000 0.442 51 Q N 2.922 122.917 119.800 0.326 0.000 2.266 51 Q HA 0.364 4.704 4.340 -0.000 0.000 0.261 51 Q C -0.184 176.116 176.000 0.499 0.000 0.985 51 Q CA -0.781 55.224 55.803 0.338 0.000 0.873 51 Q CB 2.467 31.354 28.738 0.249 0.000 1.306 51 Q HN 0.495 nan 8.270 nan 0.000 0.447 52 K N 0.727 121.318 120.400 0.320 0.000 2.373 52 K HA 0.338 4.658 4.320 -0.000 0.000 0.200 52 K C 0.054 176.668 176.600 0.024 0.000 1.054 52 K CA 0.282 56.664 56.287 0.157 0.000 1.065 52 K CB 0.867 33.382 32.500 0.024 0.000 0.886 52 K HN 0.452 nan 8.250 nan 0.000 0.546 53 I N 0.629 121.262 120.570 0.106 0.000 2.509 53 I HA 0.239 4.409 4.170 -0.000 0.000 0.293 53 I C -0.644 175.546 176.117 0.121 0.000 1.020 53 I CA -0.787 60.534 61.300 0.035 0.000 1.088 53 I CB 2.146 40.177 38.000 0.052 0.000 1.267 53 I HN -0.127 nan 8.210 nan 0.000 0.430 54 S N 4.126 119.802 115.700 -0.040 0.000 2.565 54 S HA 0.277 4.747 4.470 -0.000 0.000 0.269 54 S C -1.197 172.857 174.600 -0.910 0.000 1.153 54 S CA -0.721 57.235 58.200 -0.408 0.000 0.835 54 S CB 1.828 64.910 63.200 -0.196 0.000 1.122 54 S HN 0.697 nan 8.310 nan 0.000 0.462 55 E N 2.597 121.967 120.200 -1.384 0.000 2.354 55 E HA 0.330 4.680 4.350 -0.000 0.000 0.269 55 E C 0.038 176.444 176.600 -0.323 0.000 1.036 55 E CA -0.326 55.514 56.400 -0.934 0.000 0.876 55 E CB 0.577 29.862 29.700 -0.692 0.000 1.009 55 E HN 0.670 nan 8.360 nan 0.000 0.416 56 L N 3.241 124.420 121.223 -0.074 0.000 2.519 56 L HA 0.258 4.598 4.340 -0.000 0.000 0.194 56 L C 0.076 177.070 176.870 0.206 0.000 1.072 56 L CA 0.010 54.888 54.840 0.063 0.000 0.845 56 L CB 0.370 42.529 42.059 0.168 0.000 1.138 56 L HN 0.605 nan 8.230 nan 0.000 0.487 57 Y N -0.683 119.645 120.300 0.046 0.000 2.829 57 Y HA 0.155 4.705 4.550 -0.001 0.000 0.322 57 Y C 0.520 176.473 175.900 0.087 0.000 1.357 57 Y CA -1.091 57.049 58.100 0.067 0.000 1.081 57 Y CB 0.724 39.238 38.460 0.090 0.000 1.339 57 Y HN -0.059 nan 8.280 nan 0.000 0.469 58 D N 0.330 120.597 120.400 -0.222 0.000 2.192 58 D HA -0.191 4.449 4.640 -0.000 0.000 0.189 58 D C 0.963 177.308 176.300 0.075 0.000 1.007 58 D CA 1.888 55.848 54.000 -0.067 0.000 0.859 58 D CB 0.133 40.914 40.800 -0.032 0.000 0.936 58 D HN 0.318 nan 8.370 nan 0.000 0.447 59 R N -0.253 120.314 120.500 0.112 0.000 2.577 59 R HA 0.281 4.621 4.340 -0.000 0.000 0.344 59 R C -0.428 175.970 176.300 0.164 0.000 1.037 59 R CA -0.159 55.986 56.100 0.074 0.000 1.102 59 R CB 0.765 30.991 30.300 -0.123 0.000 1.313 59 R HN 0.035 nan 8.270 nan 0.000 0.561 60 V N 0.139 120.191 119.914 0.229 0.000 2.495 60 V HA 0.731 4.851 4.120 -0.000 0.000 0.298 60 V C 0.443 176.709 176.094 0.287 0.000 1.031 60 V CA -0.972 61.487 62.300 0.266 0.000 0.871 60 V CB 1.939 33.920 31.823 0.263 0.000 0.988 60 V HN 0.289 nan 8.190 nan 0.000 0.432 61 G N 2.502 111.523 108.800 0.368 0.000 2.511 61 G HA2 0.768 4.728 3.960 -0.000 0.000 0.318 61 G HA3 0.768 4.728 3.960 -0.000 0.000 0.318 61 G C -1.744 173.321 174.900 0.275 0.000 1.210 61 G CA -0.580 44.729 45.100 0.349 0.000 0.969 61 G HN 0.579 nan 8.290 nan 0.000 0.484 62 F N 0.571 120.403 119.950 -0.196 0.000 2.565 62 F HA 0.762 5.289 4.527 -0.000 0.000 0.313 62 F C -0.369 175.166 175.800 -0.441 0.000 1.091 62 F CA -0.736 57.142 58.000 -0.203 0.000 0.915 62 F CB 2.219 41.147 39.000 -0.119 0.000 1.208 62 F HN 0.789 nan 8.300 nan 0.000 0.453 63 A N 3.774 126.052 122.820 -0.903 0.000 2.520 63 A HA 0.957 5.277 4.320 -0.000 0.000 0.298 63 A C -1.808 175.195 177.584 -0.967 0.000 1.051 63 A CA -0.111 51.491 52.037 -0.725 0.000 0.690 63 A CB 1.321 20.137 19.000 -0.305 0.000 1.281 63 A HN 1.664 nan 8.150 nan 0.000 0.402 64 A N 0.248 122.552 122.820 -0.861 0.000 2.594 64 A HA 1.027 5.347 4.320 -0.000 0.000 0.291 64 A C -0.489 176.640 177.584 -0.758 0.000 1.105 64 A CA -0.066 51.433 52.037 -0.897 0.000 0.694 64 A CB 1.393 19.701 19.000 -1.153 0.000 1.291 64 A HN 2.607 nan 8.150 nan 0.000 0.410 65 A N -0.420 122.130 122.820 -0.449 0.000 2.475 65 A HA 1.016 5.336 4.320 -0.000 0.000 0.301 65 A C 0.263 177.889 177.584 0.069 0.000 1.059 65 A CA 0.254 52.195 52.037 -0.160 0.000 0.710 65 A CB 1.232 20.193 19.000 -0.065 0.000 1.288 65 A HN 2.880 nan 8.150 nan 0.000 0.408 66 G N 0.530 109.484 108.800 0.257 0.000 2.265 66 G HA2 0.120 4.080 3.960 -0.000 0.000 0.246 66 G HA3 0.120 4.080 3.960 -0.000 0.000 0.246 66 G C -0.604 174.502 174.900 0.342 0.000 1.299 66 G CA -0.370 44.897 45.100 0.278 0.000 1.117 66 G HN 0.836 nan 8.290 nan 0.000 0.485 67 K N 0.478 120.977 120.400 0.165 0.000 2.378 67 K HA 0.372 4.691 4.320 -0.000 0.000 0.288 67 K C 1.269 177.685 176.600 -0.307 0.000 1.057 67 K CA -0.240 56.039 56.287 -0.013 0.000 0.971 67 K CB 0.196 32.641 32.500 -0.091 0.000 0.975 67 K HN 0.433 nan 8.250 nan 0.000 0.475 68 F N 5.335 124.942 119.950 -0.572 0.000 2.043 68 F HA -0.354 4.173 4.527 -0.000 0.000 0.297 68 F C 1.767 177.047 175.800 -0.868 0.000 1.121 68 F CA 2.678 59.984 58.000 -1.157 0.000 1.199 68 F CB -0.398 38.283 39.000 -0.530 0.000 0.968 68 F HN 0.835 nan 8.300 nan 0.000 0.478 69 N N -0.545 117.931 118.700 -0.374 0.000 2.192 69 N HA -0.244 4.496 4.740 -0.000 0.000 0.188 69 N C 1.440 176.677 175.510 -0.455 0.000 1.013 69 N CA 1.834 54.675 53.050 -0.349 0.000 0.863 69 N CB -0.649 37.762 38.487 -0.127 0.000 0.990 69 N HN 0.563 nan 8.380 nan 0.000 0.430 70 E N -0.080 119.808 120.200 -0.519 0.000 2.076 70 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 70 E C 1.519 177.991 176.600 -0.214 0.000 0.979 70 E CA 1.123 57.166 56.400 -0.594 0.000 0.807 70 E CB -0.227 28.882 29.700 -0.985 0.000 0.761 70 E HN 0.700 nan 8.360 nan 0.000 0.454 71 F N 0.895 120.753 119.950 -0.154 0.000 2.615 71 F HA 0.160 4.687 4.527 -0.000 0.000 0.297 71 F C 1.544 177.298 175.800 -0.077 0.000 1.124 71 F CA 0.597 58.596 58.000 -0.002 0.000 1.451 71 F CB -0.418 38.613 39.000 0.052 0.000 1.103 71 F HN -0.153 nan 8.300 nan 0.000 0.569 72 D N 0.499 120.664 120.400 -0.392 0.000 2.183 72 D HA -0.186 4.454 4.640 -0.000 0.000 0.203 72 D C 2.039 178.230 176.300 -0.183 0.000 0.969 72 D CA 1.112 54.876 54.000 -0.394 0.000 0.842 72 D CB -0.338 39.880 40.800 -0.970 0.000 0.957 72 D HN 0.192 nan 8.370 nan 0.000 0.484 73 N N -0.192 118.431 118.700 -0.129 0.000 2.043 73 N HA -0.142 4.598 4.740 -0.000 0.000 0.193 73 N C 1.637 177.202 175.510 0.091 0.000 1.037 73 N CA 0.809 53.865 53.050 0.009 0.000 0.851 73 N CB -0.151 38.400 38.487 0.106 0.000 1.027 73 N HN 0.185 nan 8.380 nan 0.000 0.422 74 L N 1.782 123.119 121.223 0.191 0.000 2.083 74 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 74 L C 2.531 179.502 176.870 0.169 0.000 1.083 74 L CA 1.159 56.169 54.840 0.284 0.000 0.752 74 L CB -1.085 41.179 42.059 0.342 0.000 0.899 74 L HN 0.195 nan 8.230 nan 0.000 0.433 75 R N -0.380 120.027 120.500 -0.155 0.000 2.073 75 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 75 R C 2.424 178.570 176.300 -0.257 0.000 1.134 75 R CA 1.396 57.108 56.100 -0.646 0.000 0.952 75 R CB -0.049 29.796 30.300 -0.757 0.000 0.850 75 R HN 0.271 nan 8.270 nan 0.000 0.433 76 R N -0.686 119.735 120.500 -0.132 0.000 2.083 76 R HA -0.094 4.246 4.340 -0.000 0.000 0.237 76 R C 2.408 178.700 176.300 -0.013 0.000 1.137 76 R CA 1.444 57.505 56.100 -0.065 0.000 0.951 76 R CB -0.644 29.631 30.300 -0.041 0.000 0.851 76 R HN 0.405 nan 8.270 nan 0.000 0.434 77 G N 0.088 108.905 108.800 0.028 0.000 2.450 77 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 77 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 77 G C 1.453 176.370 174.900 0.029 0.000 1.130 77 G CA 0.913 46.040 45.100 0.046 0.000 0.760 77 G HN 0.471 nan 8.290 nan 0.000 0.557 78 G N 0.983 109.799 108.800 0.026 0.000 2.404 78 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.215 78 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.215 78 G C 1.763 176.692 174.900 0.048 0.000 1.174 78 G CA 0.701 45.777 45.100 -0.041 0.000 0.780 78 G HN 0.423 nan 8.290 nan 0.000 0.537 79 I N 0.411 120.994 120.570 0.021 0.000 2.208 79 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 79 I C 2.858 179.011 176.117 0.061 0.000 1.097 79 I CA 1.587 62.913 61.300 0.044 0.000 1.363 79 I CB -0.182 37.812 38.000 -0.010 0.000 1.051 79 I HN 0.209 nan 8.210 nan 0.000 0.413 80 Q N 1.035 120.862 119.800 0.044 0.000 2.030 80 Q HA -0.280 4.060 4.340 -0.000 0.000 0.204 80 Q C 2.104 178.128 176.000 0.040 0.000 0.986 80 Q CA 2.151 57.976 55.803 0.037 0.000 0.843 80 Q CB -0.657 28.103 28.738 0.035 0.000 0.904 80 Q HN 0.488 nan 8.270 nan 0.000 0.420 81 F N 0.184 120.090 119.950 -0.073 0.000 2.095 81 F HA -0.142 4.385 4.527 0.000 0.000 0.298 81 F C 1.940 177.677 175.800 -0.105 0.000 1.104 81 F CA 1.832 59.775 58.000 -0.095 0.000 1.232 81 F CB -0.686 38.218 39.000 -0.160 0.000 0.987 81 F HN 0.172 nan 8.300 nan 0.000 0.475 82 A N -0.061 122.767 122.820 0.013 0.000 1.898 82 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 82 A C 1.975 179.396 177.584 -0.273 0.000 1.181 82 A CA 1.933 53.844 52.037 -0.208 0.000 0.620 82 A CB -1.026 17.927 19.000 -0.078 0.000 0.819 82 A HN 0.446 nan 8.150 nan 0.000 0.442 83 D N -0.649 119.755 120.400 0.006 0.000 2.144 83 D HA -0.080 4.560 4.640 -0.000 0.000 0.199 83 D C 2.003 178.324 176.300 0.035 0.000 0.984 83 D CA 1.777 55.857 54.000 0.134 0.000 0.834 83 D CB -0.591 40.282 40.800 0.121 0.000 0.955 83 D HN 0.382 nan 8.370 nan 0.000 0.465 84 T N 0.934 115.445 114.554 -0.072 0.000 2.746 84 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 84 T C 1.953 176.591 174.700 -0.102 0.000 1.039 84 T CA 0.721 62.776 62.100 -0.074 0.000 1.142 84 T CB 0.178 68.967 68.868 -0.131 0.000 0.866 84 T HN -0.003 nan 8.240 nan 0.000 0.444 85 R N 0.761 121.090 120.500 -0.285 0.000 2.073 85 R HA 0.024 4.364 4.340 -0.000 0.000 0.234 85 R C 2.810 179.097 176.300 -0.022 0.000 1.134 85 R CA 1.547 57.518 56.100 -0.214 0.000 0.952 85 R CB -1.310 28.700 30.300 -0.483 0.000 0.850 85 R HN 0.493 nan 8.270 nan 0.000 0.433 86 G N -0.763 107.987 108.800 -0.084 0.000 2.448 86 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.219 86 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.219 86 G C 1.398 176.378 174.900 0.133 0.000 1.127 86 G CA 0.500 45.643 45.100 0.071 0.000 0.766 86 G HN 0.364 nan 8.290 nan 0.000 0.552 87 Y N 1.607 121.908 120.300 0.002 0.000 2.243 87 Y HA 0.286 4.837 4.550 0.001 0.000 0.293 87 Y C 2.785 178.625 175.900 -0.099 0.000 1.124 87 Y CA 0.847 58.932 58.100 -0.024 0.000 1.159 87 Y CB -0.208 38.233 38.460 -0.032 0.000 1.008 87 Y HN 0.204 nan 8.280 nan 0.000 0.527 88 A N -1.276 121.425 122.820 -0.198 0.000 2.014 88 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 88 A C 0.852 177.979 177.584 -0.762 0.000 1.163 88 A CA 1.397 53.141 52.037 -0.489 0.000 0.652 88 A CB -0.579 18.134 19.000 -0.478 0.000 0.808 88 A HN 0.563 nan 8.150 nan 0.000 0.449 89 Y N -1.826 118.391 120.300 -0.137 0.000 2.641 89 Y HA 0.498 5.047 4.550 -0.001 0.000 0.108 89 Y C 0.184 176.029 175.900 -0.091 0.000 0.887 89 Y CA -0.201 57.835 58.100 -0.106 0.000 1.812 89 Y CB 0.133 38.541 38.460 -0.086 0.000 1.148 89 Y HN 0.212 nan 8.280 nan 0.000 0.271 90 D N -1.617 118.875 120.400 0.154 0.000 2.596 90 D HA 0.350 4.990 4.640 -0.000 0.000 0.234 90 D C 0.323 176.704 176.300 0.135 0.000 1.181 90 D CA -0.509 53.546 54.000 0.090 0.000 0.856 90 D CB 1.496 42.334 40.800 0.063 0.000 1.498 90 D HN 0.157 nan 8.370 nan 0.000 0.446 91 R N 0.570 121.180 120.500 0.182 0.000 2.096 91 R HA -0.083 4.257 4.340 -0.000 0.000 0.240 91 R C 1.614 178.094 176.300 0.299 0.000 1.139 91 R CA 1.085 57.388 56.100 0.338 0.000 0.952 91 R CB -0.169 30.309 30.300 0.296 0.000 0.854 91 R HN 0.344 nan 8.270 nan 0.000 0.436 92 R N 0.620 121.221 120.500 0.167 0.000 2.357 92 R HA -0.067 4.273 4.340 -0.000 0.000 0.202 92 R C 0.739 177.094 176.300 0.092 0.000 1.047 92 R CA 0.634 56.795 56.100 0.102 0.000 1.034 92 R CB 0.057 30.321 30.300 -0.060 0.000 0.875 92 R HN 0.305 nan 8.270 nan 0.000 0.473 93 D N -0.368 120.079 120.400 0.078 0.000 2.360 93 D HA 0.012 4.652 4.640 -0.000 0.000 0.210 93 D C -0.016 176.278 176.300 -0.011 0.000 1.047 93 D CA 0.377 54.385 54.000 0.015 0.000 0.854 93 D CB 0.621 41.412 40.800 -0.014 0.000 0.936 93 D HN -0.062 nan 8.370 nan 0.000 0.514 94 V N 1.776 121.689 119.914 -0.002 0.000 2.498 94 V HA 0.262 4.382 4.120 -0.000 0.000 0.279 94 V C 0.700 176.822 176.094 0.047 0.000 1.048 94 V CA -0.009 62.236 62.300 -0.093 0.000 0.967 94 V CB 1.402 32.936 31.823 -0.481 0.000 0.988 94 V HN 0.155 nan 8.190 nan 0.000 0.473 95 T N 1.060 115.639 114.554 0.041 0.000 2.896 95 T HA 0.547 4.897 4.350 -0.000 0.000 0.297 95 T C 1.088 175.822 174.700 0.057 0.000 1.108 95 T CA 0.004 62.152 62.100 0.079 0.000 1.004 95 T CB 1.815 70.721 68.868 0.063 0.000 1.159 95 T HN 0.647 nan 8.240 nan 0.000 0.499 96 G N 0.314 109.168 108.800 0.091 0.000 2.422 96 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.218 96 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.218 96 G C 1.405 176.210 174.900 -0.157 0.000 1.146 96 G CA 0.729 45.877 45.100 0.079 0.000 0.769 96 G HN 0.867 nan 8.290 nan 0.000 0.547 97 R N 0.188 120.572 120.500 -0.194 0.000 2.081 97 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 97 R C 2.609 178.725 176.300 -0.307 0.000 1.131 97 R CA 1.705 57.544 56.100 -0.433 0.000 0.960 97 R CB -0.309 29.902 30.300 -0.148 0.000 0.856 97 R HN 0.454 nan 8.270 nan 0.000 0.436 98 Q N 0.027 119.734 119.800 -0.155 0.000 2.084 98 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 98 Q C 2.186 178.038 176.000 -0.247 0.000 0.978 98 Q CA 1.064 56.791 55.803 -0.127 0.000 0.844 98 Q CB -0.009 28.744 28.738 0.026 0.000 0.898 98 Q HN 0.289 nan 8.270 nan 0.000 0.426 99 L N 0.332 121.438 121.223 -0.194 0.000 2.046 99 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 99 L C 2.393 179.106 176.870 -0.262 0.000 1.077 99 L CA 1.817 56.487 54.840 -0.284 0.000 0.747 99 L CB -1.555 40.476 42.059 -0.046 0.000 0.896 99 L HN 0.216 nan 8.230 nan 0.000 0.432 100 A N -0.150 122.558 122.820 -0.185 0.000 1.877 100 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 100 A C 2.171 179.665 177.584 -0.149 0.000 1.186 100 A CA 1.824 53.788 52.037 -0.122 0.000 0.620 100 A CB -0.678 18.066 19.000 -0.427 0.000 0.822 100 A HN 0.463 nan 8.150 nan 0.000 0.443 101 N N 0.353 118.905 118.700 -0.246 0.000 2.069 101 N HA -0.147 4.593 4.740 -0.000 0.000 0.191 101 N C 1.708 177.080 175.510 -0.230 0.000 1.031 101 N CA 1.906 54.833 53.050 -0.205 0.000 0.852 101 N CB -0.356 38.011 38.487 -0.201 0.000 1.018 101 N HN 0.217 nan 8.380 nan 0.000 0.423 102 V N 0.458 120.135 119.914 -0.396 0.000 2.427 102 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 102 V C 1.867 177.756 176.094 -0.340 0.000 1.051 102 V CA 1.304 63.292 62.300 -0.521 0.000 1.048 102 V CB -0.758 30.410 31.823 -1.091 0.000 0.666 102 V HN 0.254 nan 8.190 nan 0.000 0.456 103 Y N 0.675 120.856 120.300 -0.198 0.000 2.200 103 Y HA -0.091 4.459 4.550 0.000 0.000 0.290 103 Y C 2.531 178.378 175.900 -0.087 0.000 1.137 103 Y CA 0.869 58.910 58.100 -0.099 0.000 1.163 103 Y CB -1.132 37.308 38.460 -0.033 0.000 0.988 103 Y HN 0.181 nan 8.280 nan 0.000 0.518 104 A N -0.178 122.673 122.820 0.051 0.000 1.883 104 A HA -0.323 3.997 4.320 -0.000 0.000 0.217 104 A C 2.236 179.804 177.584 -0.027 0.000 1.186 104 A CA 2.120 54.153 52.037 -0.007 0.000 0.624 104 A CB -0.911 18.064 19.000 -0.042 0.000 0.822 104 A HN 0.546 nan 8.150 nan 0.000 0.444 105 Q N -1.030 118.737 119.800 -0.055 0.000 2.119 105 Q HA -0.141 4.199 4.340 -0.000 0.000 0.201 105 Q C 2.012 177.989 176.000 -0.038 0.000 0.972 105 Q CA 2.002 57.772 55.803 -0.055 0.000 0.847 105 Q CB -0.226 28.462 28.738 -0.083 0.000 0.903 105 Q HN 0.631 nan 8.270 nan 0.000 0.433 106 T N 1.161 115.694 114.554 -0.036 0.000 2.737 106 T HA -0.088 4.262 4.350 -0.000 0.000 0.265 106 T C 1.800 176.488 174.700 -0.020 0.000 1.038 106 T CA 1.072 63.157 62.100 -0.026 0.000 1.144 106 T CB -0.178 68.688 68.868 -0.003 0.000 0.866 106 T HN 0.222 nan 8.240 nan 0.000 0.434 107 L N 0.765 121.999 121.223 0.019 0.000 2.046 107 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 107 L C 3.003 179.910 176.870 0.061 0.000 1.077 107 L CA 1.268 56.126 54.840 0.029 0.000 0.747 107 L CB -0.968 41.127 42.059 0.059 0.000 0.896 107 L HN 0.371 nan 8.230 nan 0.000 0.432 108 G N -0.746 108.071 108.800 0.028 0.000 2.446 108 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 108 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 108 G C 1.560 176.516 174.900 0.093 0.000 1.168 108 G CA 1.442 46.571 45.100 0.048 0.000 0.771 108 G HN 0.303 nan 8.290 nan 0.000 0.551 109 T N 1.214 115.791 114.554 0.038 0.000 2.777 109 T HA -0.012 4.337 4.350 -0.000 0.000 0.266 109 T C 2.394 177.107 174.700 0.021 0.000 1.040 109 T CA 0.932 63.047 62.100 0.025 0.000 1.141 109 T CB -0.124 68.740 68.868 -0.007 0.000 0.868 109 T HN 0.255 nan 8.240 nan 0.000 0.444 110 I N 0.287 120.851 120.570 -0.011 0.000 2.179 110 I HA -0.137 4.033 4.170 -0.000 0.000 0.242 110 I C 2.129 178.272 176.117 0.042 0.000 1.088 110 I CA 1.363 62.628 61.300 -0.059 0.000 1.357 110 I CB -0.401 37.446 38.000 -0.255 0.000 1.051 110 I HN 0.140 nan 8.210 nan 0.000 0.409 111 F N 1.462 121.413 119.950 0.002 0.000 2.202 111 F HA -0.267 4.260 4.527 -0.000 0.000 0.301 111 F C 2.383 178.211 175.800 0.046 0.000 1.082 111 F CA 1.975 60.012 58.000 0.063 0.000 1.313 111 F CB -0.258 38.798 39.000 0.094 0.000 1.024 111 F HN -0.031 nan 8.300 nan 0.000 0.495 112 T N -0.988 113.635 114.554 0.114 0.000 3.010 112 T HA -0.010 4.340 4.350 -0.000 0.000 0.252 112 T C 1.528 176.217 174.700 -0.018 0.000 1.047 112 T CA 0.961 63.088 62.100 0.044 0.000 1.140 112 T CB 0.045 68.978 68.868 0.108 0.000 0.885 112 T HN 0.139 nan 8.240 nan 0.000 0.464 113 E N 1.101 121.296 120.200 -0.009 0.000 2.431 113 E HA 0.195 4.545 4.350 -0.000 0.000 0.200 113 E C 0.666 177.251 176.600 -0.026 0.000 0.995 113 E CA 0.216 56.606 56.400 -0.017 0.000 0.915 113 E CB 0.287 29.983 29.700 -0.007 0.000 0.930 113 E HN 0.563 nan 8.360 nan 0.000 0.496 114 Q N -0.132 119.648 119.800 -0.033 0.000 2.214 114 Q HA 0.507 4.847 4.340 -0.000 0.000 0.251 114 Q C 0.970 176.953 176.000 -0.028 0.000 0.936 114 Q CA -0.079 55.712 55.803 -0.018 0.000 0.894 114 Q CB 1.679 30.418 28.738 0.001 0.000 1.252 114 Q HN -0.006 nan 8.270 nan 0.000 0.448 115 A N 2.589 125.404 122.820 -0.008 0.000 1.884 115 A HA -0.204 4.115 4.320 -0.000 0.000 0.219 115 A C 0.834 178.404 177.584 -0.024 0.000 1.197 115 A CA 1.734 53.762 52.037 -0.015 0.000 0.637 115 A CB -0.036 18.965 19.000 0.001 0.000 0.827 115 A HN 0.581 nan 8.150 nan 0.000 0.450 116 K N 0.229 120.635 120.400 0.010 0.000 2.376 116 K HA 0.398 4.718 4.320 -0.000 0.000 0.257 116 K C -2.939 173.701 176.600 0.067 0.000 0.939 116 K CA -2.549 53.746 56.287 0.015 0.000 0.809 116 K CB 1.871 34.390 32.500 0.032 0.000 1.121 116 K HN 0.105 nan 8.250 nan 0.000 0.425 117 P HA -0.034 nan 4.420 nan 0.000 0.272 117 P C -0.899 176.586 177.300 0.308 0.000 1.240 117 P CA -0.184 62.996 63.100 0.132 0.000 0.791 117 P CB 0.398 32.141 31.700 0.071 0.000 0.978 118 Y N 0.313 120.705 120.300 0.155 0.000 2.335 118 Y HA 0.095 4.645 4.550 -0.000 0.000 0.331 118 Y C 1.228 177.214 175.900 0.143 0.000 1.094 118 Y CA -0.242 57.937 58.100 0.133 0.000 1.253 118 Y CB 0.133 38.683 38.460 0.150 0.000 1.203 118 Y HN 0.364 nan 8.280 nan 0.000 0.508 119 E N 3.535 123.819 120.200 0.140 0.000 1.979 119 E HA 0.349 4.699 4.350 -0.000 0.000 0.285 119 E C -0.782 175.905 176.600 0.144 0.000 1.188 119 E CA -0.314 56.140 56.400 0.091 0.000 1.214 119 E CB 0.051 29.764 29.700 0.021 0.000 1.210 119 E HN 0.395 nan 8.360 nan 0.000 0.477 120 V N -1.490 118.560 119.914 0.228 0.000 3.188 120 V HA 0.585 4.705 4.120 -0.000 0.000 0.305 120 V C -1.022 175.182 176.094 0.183 0.000 1.232 120 V CA -1.051 61.382 62.300 0.222 0.000 1.043 120 V CB 2.462 34.453 31.823 0.281 0.000 1.068 120 V HN 0.291 nan 8.190 nan 0.000 0.439 121 E N 1.413 121.655 120.200 0.070 0.000 2.263 121 E HA 0.710 5.060 4.350 -0.000 0.000 0.268 121 E C -1.788 174.727 176.600 -0.142 0.000 0.884 121 E CA -0.712 55.690 56.400 0.004 0.000 0.766 121 E CB 2.105 31.817 29.700 0.022 0.000 1.196 121 E HN 0.835 nan 8.360 nan 0.000 0.416 122 L N 2.573 123.687 121.223 -0.181 0.000 2.333 122 L HA 0.690 5.030 4.340 -0.000 0.000 0.269 122 L C -0.650 176.064 176.870 -0.260 0.000 1.010 122 L CA -1.223 53.400 54.840 -0.362 0.000 0.818 122 L CB 1.965 43.749 42.059 -0.458 0.000 1.306 122 L HN 0.575 nan 8.230 nan 0.000 0.430 123 C N 2.469 121.569 119.300 -0.332 0.000 2.397 123 C HA 0.761 5.221 4.460 -0.000 0.000 0.325 123 C C -0.503 174.473 174.990 -0.022 0.000 1.201 123 C CA -0.342 58.618 59.018 -0.097 0.000 1.377 123 C CB 0.982 28.727 27.740 0.008 0.000 2.038 123 C HN 0.559 nan 8.230 nan 0.000 0.457 124 V N 5.799 125.806 119.914 0.155 0.000 2.417 124 V HA 0.842 4.962 4.120 -0.000 0.000 0.291 124 V C 0.508 176.822 176.094 0.366 0.000 1.024 124 V CA 0.009 62.477 62.300 0.279 0.000 0.861 124 V CB 1.380 33.380 31.823 0.295 0.000 0.985 124 V HN 1.166 nan 8.190 nan 0.000 0.436 125 A N 4.136 127.198 122.820 0.404 0.000 2.413 125 A HA 0.920 5.240 4.320 -0.000 0.000 0.307 125 A C -0.719 177.049 177.584 0.307 0.000 1.087 125 A CA -0.628 51.612 52.037 0.338 0.000 0.750 125 A CB 1.817 21.004 19.000 0.312 0.000 1.296 125 A HN 0.841 nan 8.150 nan 0.000 0.423 126 E N 0.596 120.927 120.200 0.219 0.000 2.308 126 E HA 0.587 4.937 4.350 -0.000 0.000 0.275 126 E C -1.206 175.451 176.600 0.095 0.000 0.890 126 E CA -0.720 55.784 56.400 0.172 0.000 0.754 126 E CB 2.101 31.910 29.700 0.181 0.000 1.207 126 E HN 0.893 nan 8.360 nan 0.000 0.426 127 V N 0.484 120.435 119.914 0.061 0.000 3.103 127 V HA 0.932 5.052 4.120 -0.000 0.000 0.318 127 V C 0.295 176.373 176.094 -0.027 0.000 1.114 127 V CA -0.513 61.795 62.300 0.014 0.000 1.020 127 V CB 1.159 32.989 31.823 0.012 0.000 1.085 127 V HN 0.857 nan 8.190 nan 0.000 0.446 128 A N 0.671 123.479 122.820 -0.020 0.000 2.429 128 A HA 0.366 4.686 4.320 -0.000 0.000 0.242 128 A C 0.377 177.940 177.584 -0.035 0.000 1.088 128 A CA -0.191 51.841 52.037 -0.008 0.000 0.784 128 A CB -0.417 18.593 19.000 0.016 0.000 1.038 128 A HN 0.998 nan 8.150 nan 0.000 0.501 129 H N -0.720 118.396 119.070 0.077 0.000 2.679 129 H HA 0.085 4.641 4.556 0.001 0.000 0.369 129 H C -0.323 175.073 175.328 0.113 0.000 1.178 129 H CA 0.475 56.588 56.048 0.109 0.000 1.419 129 H CB 0.360 30.182 29.762 0.100 0.000 1.458 129 H HN 0.657 nan 8.280 nan 0.000 0.605 130 Y N 0.577 120.970 120.300 0.154 0.000 2.904 130 Y HA -0.061 4.489 4.550 -0.001 0.000 0.336 130 Y C 1.480 177.427 175.900 0.079 0.000 1.263 130 Y CA 1.308 59.462 58.100 0.090 0.000 1.547 130 Y CB 0.020 38.528 38.460 0.080 0.000 1.272 130 Y HN 0.957 nan 8.280 nan 0.000 0.596 131 G N 3.728 112.067 108.800 -0.769 0.000 2.212 131 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.267 131 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.267 131 G C 0.141 174.923 174.900 -0.196 0.000 1.002 131 G CA 0.591 45.361 45.100 -0.549 0.000 0.729 131 G HN 0.805 nan 8.290 nan 0.000 0.517 132 E N -0.197 119.945 120.200 -0.096 0.000 2.243 132 E HA 0.716 5.066 4.350 -0.000 0.000 0.260 132 E C 0.087 176.671 176.600 -0.026 0.000 0.985 132 E CA -0.159 56.231 56.400 -0.017 0.000 0.858 132 E CB 1.177 30.919 29.700 0.071 0.000 1.210 132 E HN 0.327 nan 8.360 nan 0.000 0.411 133 T N 0.355 114.903 114.554 -0.010 0.000 2.840 133 T HA 0.598 4.948 4.350 -0.000 0.000 0.287 133 T C -0.716 173.985 174.700 0.000 0.000 0.991 133 T CA -0.913 61.178 62.100 -0.016 0.000 0.964 133 T CB 1.268 70.123 68.868 -0.022 0.000 0.954 133 T HN 0.461 nan 8.240 nan 0.000 0.438 134 K N 1.901 122.300 120.400 -0.003 0.000 2.589 134 K HA 0.330 4.649 4.320 -0.000 0.000 0.265 134 K C -1.128 175.467 176.600 -0.009 0.000 0.935 134 K CA -0.770 55.520 56.287 0.004 0.000 0.850 134 K CB 2.328 34.843 32.500 0.026 0.000 1.372 134 K HN 0.760 nan 8.250 nan 0.000 0.420 135 R N 3.846 124.339 120.500 -0.013 0.000 2.442 135 R HA 0.236 4.576 4.340 -0.000 0.000 0.291 135 R C -2.198 174.085 176.300 -0.029 0.000 1.069 135 R CA -0.962 55.124 56.100 -0.024 0.000 1.022 135 R CB 0.386 30.667 30.300 -0.031 0.000 0.976 135 R HN 0.322 nan 8.270 nan 0.000 0.443 136 P HA -0.064 nan 4.420 nan 0.000 0.267 136 P C -1.159 176.105 177.300 -0.061 0.000 1.201 136 P CA 0.450 63.530 63.100 -0.033 0.000 0.775 136 P CB 0.516 32.192 31.700 -0.040 0.000 0.854 137 E N 1.023 121.197 120.200 -0.044 0.000 2.222 137 E HA 0.547 4.897 4.350 -0.000 0.000 0.267 137 E C -0.887 175.622 176.600 -0.153 0.000 0.884 137 E CA -0.620 55.699 56.400 -0.135 0.000 0.764 137 E CB 1.315 31.001 29.700 -0.022 0.000 1.169 137 E HN 0.280 nan 8.360 nan 0.000 0.413 138 L N 2.980 123.990 121.223 -0.356 0.000 2.408 138 L HA 0.548 4.888 4.340 -0.000 0.000 0.268 138 L C -1.317 175.298 176.870 -0.425 0.000 0.986 138 L CA -0.888 53.815 54.840 -0.227 0.000 0.820 138 L CB 1.091 43.043 42.059 -0.178 0.000 1.303 138 L HN 0.540 nan 8.230 nan 0.000 0.411 139 Y N 1.222 121.522 120.300 -0.001 0.000 2.499 139 Y HA 0.621 5.170 4.550 -0.000 0.000 0.347 139 Y C -0.284 175.602 175.900 -0.023 0.000 0.987 139 Y CA -0.772 57.320 58.100 -0.014 0.000 1.044 139 Y CB 2.357 40.824 38.460 0.012 0.000 1.245 139 Y HN 0.459 nan 8.280 nan 0.000 0.461 140 R N 2.653 123.214 120.500 0.101 0.000 2.534 140 R HA 0.781 5.121 4.340 -0.000 0.000 0.301 140 R C -2.145 174.165 176.300 0.015 0.000 0.961 140 R CA -0.622 55.492 56.100 0.024 0.000 0.871 140 R CB 0.869 31.158 30.300 -0.018 0.000 1.170 140 R HN 0.690 nan 8.270 nan 0.000 0.446 141 I N 3.181 123.738 120.570 -0.021 0.000 2.465 141 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 141 I C 0.352 176.427 176.117 -0.070 0.000 1.014 141 I CA -0.390 60.889 61.300 -0.036 0.000 1.093 141 I CB 2.165 40.163 38.000 -0.004 0.000 1.267 141 I HN 0.748 nan 8.210 nan 0.000 0.431 142 T N 1.281 115.760 114.554 -0.125 0.000 2.936 142 T HA 0.323 4.673 4.350 -0.000 0.000 0.282 142 T C 1.164 175.740 174.700 -0.206 0.000 1.003 142 T CA -0.385 61.603 62.100 -0.187 0.000 1.005 142 T CB 0.603 69.257 68.868 -0.356 0.000 1.097 142 T HN 0.589 nan 8.240 nan 0.000 0.532 143 Y N 0.435 120.729 120.300 -0.010 0.000 2.446 143 Y HA -0.049 4.501 4.550 0.000 0.000 0.287 143 Y C 1.474 177.351 175.900 -0.039 0.000 1.159 143 Y CA 1.295 59.428 58.100 0.054 0.000 1.297 143 Y CB -0.964 37.578 38.460 0.137 0.000 0.974 143 Y HN 0.680 nan 8.280 nan 0.000 0.557 144 D N -1.181 118.824 120.400 -0.660 0.000 2.398 144 D HA 0.217 4.857 4.640 -0.000 0.000 0.210 144 D C 1.725 177.798 176.300 -0.378 0.000 1.094 144 D CA 0.452 53.974 54.000 -0.796 0.000 0.839 144 D CB 0.180 40.194 40.800 -1.310 0.000 0.963 144 D HN 0.486 nan 8.370 nan 0.000 0.506 145 G N 0.064 108.719 108.800 -0.242 0.000 2.179 145 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 145 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 145 G C 0.254 175.069 174.900 -0.142 0.000 0.990 145 G CA 0.088 45.108 45.100 -0.133 0.000 0.646 145 G HN 0.365 nan 8.290 nan 0.000 0.517 146 S N 0.161 115.736 115.700 -0.209 0.000 2.572 146 S HA 0.602 5.072 4.470 -0.000 0.000 0.279 146 S C 0.183 174.718 174.600 -0.108 0.000 1.341 146 S CA 0.445 58.547 58.200 -0.164 0.000 1.043 146 S CB 1.706 64.780 63.200 -0.210 0.000 0.887 146 S HN 0.886 nan 8.310 nan 0.000 0.516 147 I N 1.205 121.737 120.570 -0.064 0.000 2.647 147 I HA 0.754 4.923 4.170 -0.000 0.000 0.295 147 I C -1.082 175.038 176.117 0.005 0.000 1.078 147 I CA -0.777 60.515 61.300 -0.014 0.000 1.048 147 I CB 1.614 39.616 38.000 0.004 0.000 1.239 147 I HN 0.688 nan 8.210 nan 0.000 0.421 148 A N 4.945 127.784 122.820 0.032 0.000 2.422 148 A HA 0.465 4.785 4.320 -0.000 0.000 0.302 148 A C -1.587 175.995 177.584 -0.003 0.000 1.041 148 A CA -0.565 51.473 52.037 0.001 0.000 0.708 148 A CB 1.462 20.436 19.000 -0.044 0.000 1.257 148 A HN 0.687 nan 8.150 nan 0.000 0.414 149 D N 2.041 122.403 120.400 -0.063 0.000 2.411 149 D HA 0.272 4.912 4.640 -0.000 0.000 0.225 149 D C -0.546 175.597 176.300 -0.262 0.000 1.156 149 D CA 0.140 54.007 54.000 -0.222 0.000 0.874 149 D CB 0.689 41.392 40.800 -0.161 0.000 1.034 149 D HN 0.366 nan 8.370 nan 0.000 0.502 150 E N 4.117 124.128 120.200 -0.314 0.000 2.197 150 E HA 0.209 4.559 4.350 -0.000 0.000 0.281 150 E C -1.524 174.841 176.600 -0.391 0.000 0.995 150 E CA -1.818 54.387 56.400 -0.326 0.000 0.808 150 E CB 1.826 31.349 29.700 -0.295 0.000 1.093 150 E HN 0.353 nan 8.360 nan 0.000 0.394 151 P HA 0.028 nan 4.420 nan 0.000 0.234 151 P C 0.476 177.363 177.300 -0.688 0.000 1.175 151 P CA 0.908 63.665 63.100 -0.572 0.000 0.801 151 P CB 0.770 32.075 31.700 -0.658 0.000 0.891 152 H N -1.047 117.775 119.070 -0.413 0.000 2.545 152 H HA 0.280 4.836 4.556 -0.000 0.000 0.251 152 H C 0.711 175.749 175.328 -0.482 0.000 0.934 152 H CA 0.496 56.248 56.048 -0.494 0.000 1.116 152 H CB 0.539 29.876 29.762 -0.708 0.000 1.439 152 H HN 0.156 nan 8.280 nan 0.000 0.445 153 F N -1.102 118.700 119.950 -0.247 0.000 2.741 153 F HA 0.626 5.153 4.527 -0.000 0.000 0.311 153 F C -1.703 174.008 175.800 -0.148 0.000 1.149 153 F CA -1.389 56.477 58.000 -0.223 0.000 0.930 153 F CB 1.082 39.913 39.000 -0.282 0.000 1.312 153 F HN -0.298 nan 8.300 nan 0.000 0.450 154 V N 1.583 121.610 119.914 0.188 0.000 2.841 154 V HA 0.800 4.920 4.120 -0.000 0.000 0.310 154 V C -1.181 175.001 176.094 0.147 0.000 1.090 154 V CA -0.859 61.510 62.300 0.114 0.000 0.930 154 V CB 2.077 33.913 31.823 0.022 0.000 1.014 154 V HN 0.829 nan 8.190 nan 0.000 0.425 155 V N 5.086 125.070 119.914 0.117 0.000 2.638 155 V HA 0.667 4.787 4.120 -0.000 0.000 0.306 155 V C -0.479 175.637 176.094 0.037 0.000 1.052 155 V CA -0.373 61.968 62.300 0.069 0.000 0.885 155 V CB 1.857 33.719 31.823 0.065 0.000 0.999 155 V HN 0.907 nan 8.190 nan 0.000 0.424 156 M N 2.797 122.406 119.600 0.015 0.000 2.531 156 M HA 0.839 5.319 4.480 -0.000 0.000 0.286 156 M C 0.080 176.383 176.300 0.004 0.000 1.232 156 M CA -0.457 54.844 55.300 0.003 0.000 0.877 156 M CB 2.465 35.046 32.600 -0.032 0.000 1.726 156 M HN 0.956 nan 8.290 nan 0.000 0.463 157 G N 0.621 109.433 108.800 0.019 0.000 2.721 157 G HA2 0.366 4.326 3.960 -0.000 0.000 0.686 157 G HA3 0.366 4.326 3.960 -0.000 0.000 0.686 157 G C 0.087 175.004 174.900 0.029 0.000 1.236 157 G CA -0.111 45.005 45.100 0.027 0.000 0.786 157 G HN 1.711 nan 8.290 nan 0.000 0.616 158 G N 0.310 109.131 108.800 0.034 0.000 2.582 158 G HA2 0.238 4.198 3.960 -0.000 0.000 0.288 158 G HA3 0.238 4.198 3.960 -0.000 0.000 0.288 158 G C 0.786 175.702 174.900 0.026 0.000 1.247 158 G CA 1.460 46.576 45.100 0.028 0.000 0.972 158 G HN 2.800 nan 8.290 nan 0.000 0.557 159 T N -2.004 112.561 114.554 0.020 0.000 2.762 159 T HA 0.566 4.916 4.350 -0.000 0.000 0.303 159 T C 1.443 176.153 174.700 0.015 0.000 0.977 159 T CA 0.745 62.856 62.100 0.018 0.000 0.961 159 T CB 1.090 69.966 68.868 0.013 0.000 0.944 159 T HN 1.467 nan 8.240 nan 0.000 0.481 160 T N 0.409 114.976 114.554 0.021 0.000 2.937 160 T HA -0.045 4.305 4.350 -0.000 0.000 0.260 160 T C 1.636 176.347 174.700 0.018 0.000 1.051 160 T CA 0.174 62.286 62.100 0.021 0.000 1.141 160 T CB -0.195 68.693 68.868 0.032 0.000 0.879 160 T HN 0.482 nan 8.240 nan 0.000 0.459 161 E N 2.437 122.649 120.200 0.021 0.000 2.082 161 E HA -0.149 4.201 4.350 -0.000 0.000 0.215 161 E C -0.135 176.470 176.600 0.008 0.000 1.048 161 E CA 1.984 58.396 56.400 0.019 0.000 0.869 161 E CB -2.021 27.689 29.700 0.018 0.000 0.773 161 E HN 0.430 nan 8.360 nan 0.000 0.466 162 P HA -0.123 nan 4.420 nan 0.000 0.214 162 P C 1.801 179.085 177.300 -0.026 0.000 1.163 162 P CA 1.243 64.337 63.100 -0.009 0.000 0.889 162 P CB -0.163 31.532 31.700 -0.007 0.000 0.790 163 I N -1.069 119.483 120.570 -0.030 0.000 2.315 163 I HA -0.231 3.938 4.170 -0.000 0.000 0.248 163 I C 2.340 178.397 176.117 -0.099 0.000 1.117 163 I CA 1.358 62.622 61.300 -0.060 0.000 1.404 163 I CB -1.045 36.927 38.000 -0.047 0.000 1.071 163 I HN -0.089 nan 8.210 nan 0.000 0.419 164 A N 1.820 124.612 122.820 -0.047 0.000 1.841 164 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 164 A C 2.148 179.704 177.584 -0.047 0.000 1.199 164 A CA 2.148 54.175 52.037 -0.017 0.000 0.621 164 A CB -0.861 18.184 19.000 0.074 0.000 0.835 164 A HN 0.428 nan 8.150 nan 0.000 0.445 165 N N 0.494 119.188 118.700 -0.010 0.000 2.069 165 N HA -0.176 4.564 4.740 -0.000 0.000 0.191 165 N C 1.931 177.414 175.510 -0.045 0.000 1.031 165 N CA 1.692 54.740 53.050 -0.004 0.000 0.852 165 N CB -0.724 37.765 38.487 0.004 0.000 1.018 165 N HN 0.492 nan 8.380 nan 0.000 0.423 166 A N 1.296 124.075 122.820 -0.069 0.000 1.986 166 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 166 A C 2.394 179.901 177.584 -0.129 0.000 1.171 166 A CA 1.159 53.148 52.037 -0.081 0.000 0.640 166 A CB -0.663 18.290 19.000 -0.079 0.000 0.811 166 A HN 0.236 nan 8.150 nan 0.000 0.451 167 L N -1.624 119.450 121.223 -0.248 0.000 2.162 167 L HA -0.033 4.307 4.340 -0.000 0.000 0.205 167 L C 2.478 179.194 176.870 -0.258 0.000 1.086 167 L CA 1.356 55.943 54.840 -0.421 0.000 0.778 167 L CB -0.262 41.177 42.059 -1.034 0.000 0.928 167 L HN 0.374 nan 8.230 nan 0.000 0.446 168 K N -0.115 120.216 120.400 -0.116 0.000 2.281 168 K HA -0.177 4.142 4.320 -0.000 0.000 0.203 168 K C 1.771 178.429 176.600 0.096 0.000 1.046 168 K CA 1.109 57.484 56.287 0.147 0.000 0.938 168 K CB 0.274 32.882 32.500 0.178 0.000 0.737 168 K HN 0.269 nan 8.250 nan 0.000 0.458 169 E N -0.585 119.630 120.200 0.025 0.000 2.132 169 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 169 E C 2.051 178.658 176.600 0.011 0.000 0.951 169 E CA 1.138 57.549 56.400 0.019 0.000 0.843 169 E CB -0.090 29.610 29.700 -0.001 0.000 0.807 169 E HN 0.326 nan 8.360 nan 0.000 0.467 170 S N 0.791 116.487 115.700 -0.007 0.000 2.383 170 S HA -0.148 4.321 4.470 -0.000 0.000 0.227 170 S C 1.098 175.712 174.600 0.023 0.000 1.026 170 S CA 0.142 58.336 58.200 -0.010 0.000 0.981 170 S CB -0.857 62.323 63.200 -0.033 0.000 0.818 170 S HN 0.242 nan 8.310 nan 0.000 0.472 171 Y N 3.534 123.787 120.300 -0.077 0.000 2.805 171 Y HA 0.307 4.857 4.550 -0.000 0.000 0.331 171 Y C 0.136 176.014 175.900 -0.037 0.000 1.241 171 Y CA -0.690 57.384 58.100 -0.043 0.000 1.546 171 Y CB -0.269 38.212 38.460 0.034 0.000 1.248 171 Y HN 0.332 nan 8.280 nan 0.000 0.559 172 A N 7.015 129.490 122.820 -0.574 0.000 2.310 172 A HA 0.330 4.650 4.320 -0.000 0.000 0.304 172 A C -0.327 176.740 177.584 -0.861 0.000 1.231 172 A CA -0.856 50.851 52.037 -0.549 0.000 0.799 172 A CB 0.298 19.146 19.000 -0.253 0.000 1.162 172 A HN 0.834 nan 8.150 nan 0.000 0.486 173 E N 2.073 121.738 120.200 -0.891 0.000 2.413 173 E HA 0.071 4.421 4.350 -0.000 0.000 0.263 173 E C 0.134 176.609 176.600 -0.210 0.000 1.015 173 E CA 0.334 56.412 56.400 -0.535 0.000 0.916 173 E CB 0.120 29.690 29.700 -0.217 0.000 0.947 173 E HN 0.720 nan 8.360 nan 0.000 0.440 174 N N 0.643 119.307 118.700 -0.060 0.000 2.782 174 N HA -0.228 4.512 4.740 -0.000 0.000 0.251 174 N C -1.110 174.403 175.510 0.005 0.000 1.101 174 N CA 0.725 53.768 53.050 -0.012 0.000 0.764 174 N CB -1.100 37.371 38.487 -0.027 0.000 1.122 174 N HN 0.568 nan 8.380 nan 0.000 0.561 175 A N -0.017 122.805 122.820 0.003 0.000 2.466 175 A HA 0.471 4.791 4.320 -0.000 0.000 0.238 175 A C 1.064 178.721 177.584 0.122 0.000 1.074 175 A CA 0.416 52.464 52.037 0.019 0.000 0.774 175 A CB 0.218 19.212 19.000 -0.009 0.000 1.015 175 A HN 0.645 nan 8.150 nan 0.000 0.498 176 S N 1.139 116.886 115.700 0.079 0.000 2.626 176 S HA 0.231 4.701 4.470 -0.000 0.000 0.257 176 S C 1.146 175.793 174.600 0.079 0.000 1.288 176 S CA 0.159 58.431 58.200 0.121 0.000 0.980 176 S CB 0.247 63.479 63.200 0.055 0.000 0.975 176 S HN 1.199 nan 8.310 nan 0.000 0.577 177 L N 1.141 122.391 121.223 0.044 0.000 1.994 177 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 177 L C 2.566 179.311 176.870 -0.208 0.000 1.071 177 L CA 2.523 57.201 54.840 -0.270 0.000 0.745 177 L CB -1.811 40.165 42.059 -0.139 0.000 0.892 177 L HN 0.957 nan 8.230 nan 0.000 0.431 178 T N -0.439 114.059 114.554 -0.094 0.000 2.684 178 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 178 T C 1.576 176.233 174.700 -0.072 0.000 1.036 178 T CA 1.597 63.653 62.100 -0.074 0.000 1.148 178 T CB -0.450 68.394 68.868 -0.040 0.000 0.863 178 T HN 0.434 nan 8.240 nan 0.000 0.436 179 D N 1.242 121.609 120.400 -0.055 0.000 2.117 179 D HA -0.042 4.597 4.640 -0.000 0.000 0.197 179 D C 2.423 178.690 176.300 -0.056 0.000 0.987 179 D CA 1.289 55.262 54.000 -0.046 0.000 0.829 179 D CB -0.286 40.495 40.800 -0.032 0.000 0.961 179 D HN 0.418 nan 8.370 nan 0.000 0.460 180 A N 1.031 123.802 122.820 -0.081 0.000 1.902 180 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 180 A C 2.163 179.682 177.584 -0.108 0.000 1.181 180 A CA 0.892 52.877 52.037 -0.085 0.000 0.623 180 A CB -0.681 18.215 19.000 -0.174 0.000 0.818 180 A HN 0.209 nan 8.150 nan 0.000 0.443 181 L N -0.408 120.727 121.223 -0.147 0.000 1.989 181 L HA -0.152 4.187 4.340 -0.000 0.000 0.211 181 L C 2.382 179.208 176.870 -0.072 0.000 1.071 181 L CA 2.200 56.971 54.840 -0.115 0.000 0.749 181 L CB -0.803 41.188 42.059 -0.113 0.000 0.890 181 L HN 0.271 nan 8.230 nan 0.000 0.431 182 R N -0.051 120.412 120.500 -0.062 0.000 2.097 182 R HA -0.145 4.195 4.340 -0.000 0.000 0.236 182 R C 2.262 178.535 176.300 -0.044 0.000 1.135 182 R CA 2.246 58.318 56.100 -0.046 0.000 0.934 182 R CB -1.027 29.249 30.300 -0.041 0.000 0.846 182 R HN 0.465 nan 8.270 nan 0.000 0.431 183 I N 0.017 120.561 120.570 -0.043 0.000 2.185 183 I HA -0.374 3.796 4.170 -0.000 0.000 0.246 183 I C 2.268 178.352 176.117 -0.054 0.000 1.088 183 I CA 1.688 62.964 61.300 -0.040 0.000 1.347 183 I CB -0.456 37.534 38.000 -0.017 0.000 1.041 183 I HN 0.261 nan 8.210 nan 0.000 0.415 184 A N 0.336 123.124 122.820 -0.054 0.000 1.855 184 A HA -0.123 4.196 4.320 -0.000 0.000 0.215 184 A C 2.382 179.934 177.584 -0.053 0.000 1.191 184 A CA 1.614 53.613 52.037 -0.063 0.000 0.613 184 A CB -0.996 17.970 19.000 -0.056 0.000 0.829 184 A HN 0.214 nan 8.150 nan 0.000 0.442 185 V N 0.182 120.071 119.914 -0.043 0.000 2.469 185 V HA -0.269 3.851 4.120 -0.000 0.000 0.251 185 V C 2.939 179.012 176.094 -0.034 0.000 1.064 185 V CA 1.923 64.203 62.300 -0.032 0.000 1.066 185 V CB -1.414 30.392 31.823 -0.028 0.000 0.667 185 V HN 0.634 nan 8.190 nan 0.000 0.461 186 A N 0.398 123.194 122.820 -0.040 0.000 1.825 186 A HA -0.061 4.259 4.320 -0.000 0.000 0.214 186 A C 2.486 180.042 177.584 -0.046 0.000 1.206 186 A CA 1.925 53.939 52.037 -0.039 0.000 0.609 186 A CB -1.213 17.764 19.000 -0.040 0.000 0.851 186 A HN 0.593 nan 8.150 nan 0.000 0.445 187 A N -1.125 121.656 122.820 -0.065 0.000 2.054 187 A HA -0.151 4.169 4.320 -0.000 0.000 0.223 187 A C 2.079 179.623 177.584 -0.067 0.000 1.169 187 A CA 1.995 53.982 52.037 -0.083 0.000 0.655 187 A CB -0.587 18.331 19.000 -0.138 0.000 0.812 187 A HN 0.528 nan 8.150 nan 0.000 0.462 188 L N -0.831 120.361 121.223 -0.053 0.000 2.044 188 L HA 0.006 4.346 4.340 -0.000 0.000 0.205 188 L C 2.432 179.287 176.870 -0.024 0.000 1.075 188 L CA 1.924 56.743 54.840 -0.035 0.000 0.747 188 L CB -0.665 41.379 42.059 -0.025 0.000 0.903 188 L HN 0.405 nan 8.230 nan 0.000 0.435 189 R N -0.479 120.007 120.500 -0.023 0.000 2.120 189 R HA -0.040 4.300 4.340 -0.000 0.000 0.234 189 R C 1.153 177.443 176.300 -0.017 0.000 1.123 189 R CA 0.667 56.757 56.100 -0.017 0.000 0.975 189 R CB -0.278 30.013 30.300 -0.016 0.000 0.866 189 R HN 0.444 nan 8.270 nan 0.000 0.446 204 G N 0.057 108.856 108.800 -0.001 0.000 2.535 204 G HA2 0.446 4.406 3.960 -0.000 0.000 0.282 204 G HA3 0.446 4.406 3.960 -0.000 0.000 0.282 204 G C 0.758 175.659 174.900 0.002 0.000 1.350 204 G CA -0.274 44.825 45.100 -0.000 0.000 1.039 204 G HN 0.327 nan 8.290 nan 0.000 0.509 205 V N 0.485 120.401 119.914 0.003 0.000 2.871 205 V HA 0.022 4.142 4.120 -0.000 0.000 0.256 205 V C 2.684 178.784 176.094 0.010 0.000 1.082 205 V CA 1.914 64.217 62.300 0.005 0.000 1.105 205 V CB -0.005 31.821 31.823 0.004 0.000 0.713 205 V HN 0.761 nan 8.190 nan 0.000 0.473 206 A N -0.260 122.565 122.820 0.008 0.000 2.307 206 A HA 0.183 4.503 4.320 -0.000 0.000 0.218 206 A C 1.749 179.339 177.584 0.010 0.000 1.228 206 A CA 0.835 52.877 52.037 0.009 0.000 0.857 206 A CB -0.093 18.911 19.000 0.006 0.000 0.897 206 A HN 0.603 nan 8.150 nan 0.000 0.495 207 S N -1.505 114.202 115.700 0.011 0.000 2.847 207 S HA 0.546 5.016 4.470 -0.000 0.000 0.254 207 S C -0.134 174.477 174.600 0.019 0.000 1.039 207 S CA -0.349 57.859 58.200 0.013 0.000 1.113 207 S CB -0.284 62.921 63.200 0.009 0.000 1.092 207 S HN 0.204 nan 8.310 nan 0.000 0.620 208 L N 1.246 122.481 121.223 0.021 0.000 2.371 208 L HA 0.628 4.968 4.340 -0.000 0.000 0.262 208 L C -0.722 176.171 176.870 0.038 0.000 1.006 208 L CA -0.554 54.303 54.840 0.027 0.000 0.818 208 L CB 2.452 44.522 42.059 0.018 0.000 1.354 208 L HN 0.194 nan 8.230 nan 0.000 0.415 209 E N 1.555 121.786 120.200 0.052 0.000 2.165 209 E HA 0.604 4.954 4.350 -0.000 0.000 0.266 209 E C -1.799 174.845 176.600 0.073 0.000 0.889 209 E CA -0.535 55.907 56.400 0.069 0.000 0.756 209 E CB 2.064 31.819 29.700 0.091 0.000 1.131 209 E HN 0.301 nan 8.360 nan 0.000 0.411 210 V N 2.631 122.581 119.914 0.060 0.000 2.709 210 V HA 0.881 5.001 4.120 -0.000 0.000 0.308 210 V C -0.620 175.490 176.094 0.027 0.000 1.062 210 V CA -0.502 61.829 62.300 0.052 0.000 0.901 210 V CB 1.542 33.374 31.823 0.014 0.000 1.003 210 V HN 0.824 nan 8.190 nan 0.000 0.425 211 A N 3.505 126.352 122.820 0.045 0.000 2.612 211 A HA 0.957 5.277 4.320 -0.000 0.000 0.293 211 A C -1.146 176.450 177.584 0.021 0.000 1.075 211 A CA -0.356 51.623 52.037 -0.098 0.000 0.680 211 A CB 2.119 20.937 19.000 -0.303 0.000 1.279 211 A HN 1.714 nan 8.150 nan 0.000 0.411 212 V N -1.329 118.526 119.914 -0.099 0.000 3.040 212 V HA 0.795 4.915 4.120 -0.000 0.000 0.312 212 V C -0.754 175.391 176.094 0.084 0.000 1.115 212 V CA -0.887 61.459 62.300 0.077 0.000 0.998 212 V CB 1.808 33.708 31.823 0.127 0.000 1.042 212 V HN 0.810 nan 8.190 nan 0.000 0.433 213 L N 2.703 124.053 121.223 0.212 0.000 2.287 213 L HA 0.446 4.786 4.340 -0.000 0.000 0.280 213 L C -0.392 176.557 176.870 0.133 0.000 1.055 213 L CA -0.157 54.820 54.840 0.229 0.000 0.863 213 L CB 0.800 43.025 42.059 0.276 0.000 1.245 213 L HN 0.790 nan 8.230 nan 0.000 0.432 214 D N 2.732 123.199 120.400 0.111 0.000 2.365 214 D HA 0.179 4.819 4.640 -0.000 0.000 0.237 214 D C 0.932 177.275 176.300 0.071 0.000 1.190 214 D CA -0.093 53.958 54.000 0.084 0.000 0.867 214 D CB 1.939 42.792 40.800 0.088 0.000 1.050 214 D HN 0.546 nan 8.370 nan 0.000 0.491 215 A N 4.348 127.183 122.820 0.025 0.000 2.125 215 A HA -0.203 4.116 4.320 -0.000 0.000 0.219 215 A C 1.878 179.528 177.584 0.110 0.000 1.156 215 A CA 0.920 52.980 52.037 0.039 0.000 0.671 215 A CB -0.329 18.656 19.000 -0.026 0.000 0.794 215 A HN 0.586 nan 8.150 nan 0.000 0.459 216 N N -0.276 118.493 118.700 0.114 0.000 2.494 216 N HA -0.031 4.709 4.740 -0.000 0.000 0.182 216 N C 0.360 176.027 175.510 0.262 0.000 1.076 216 N CA 0.172 53.342 53.050 0.200 0.000 0.908 216 N CB -0.027 38.538 38.487 0.131 0.000 0.967 216 N HN 0.200 nan 8.380 nan 0.000 0.449 217 R N 1.003 121.597 120.500 0.158 0.000 2.438 217 R HA 0.113 4.453 4.340 -0.000 0.000 0.287 217 R C -1.443 174.866 176.300 0.015 0.000 1.077 217 R CA -1.541 54.597 56.100 0.063 0.000 1.034 217 R CB -0.004 30.331 30.300 0.059 0.000 0.993 217 R HN 0.193 nan 8.270 nan 0.000 0.459 218 P HA -0.173 nan 4.420 nan 0.000 0.215 218 P C 0.802 178.063 177.300 -0.066 0.000 1.157 218 P CA 1.598 64.456 63.100 -0.403 0.000 0.874 218 P CB 0.506 31.946 31.700 -0.433 0.000 0.790 219 R N -1.514 118.974 120.500 -0.020 0.000 2.789 219 R HA 0.200 4.540 4.340 -0.000 0.000 0.166 219 R C 0.664 176.989 176.300 0.041 0.000 0.957 219 R CA -0.138 55.983 56.100 0.036 0.000 1.084 219 R CB 0.608 30.914 30.300 0.010 0.000 1.312 219 R HN -0.099 nan 8.270 nan 0.000 0.546 220 R N 1.032 121.548 120.500 0.026 0.000 2.220 220 R HA 0.268 4.608 4.340 -0.000 0.000 0.340 220 R C 0.350 176.709 176.300 0.097 0.000 1.076 220 R CA 0.198 56.330 56.100 0.053 0.000 0.920 220 R CB 1.534 31.861 30.300 0.046 0.000 1.062 220 R HN 0.351 nan 8.270 nan 0.000 0.469 221 A N 4.486 127.383 122.820 0.129 0.000 2.016 221 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 221 A C 0.571 178.273 177.584 0.196 0.000 1.162 221 A CA 0.290 52.415 52.037 0.147 0.000 0.662 221 A CB -0.040 19.046 19.000 0.143 0.000 0.812 221 A HN 0.633 nan 8.150 nan 0.000 0.450 222 F N 0.962 120.972 119.950 0.101 0.000 2.578 222 F HA 0.399 4.926 4.527 -0.000 0.000 0.376 222 F C 0.668 176.528 175.800 0.101 0.000 1.085 222 F CA 0.308 58.381 58.000 0.122 0.000 1.260 222 F CB 0.276 39.339 39.000 0.105 0.000 1.095 222 F HN 0.181 nan 8.300 nan 0.000 0.573 223 R N 5.975 126.193 120.500 -0.471 0.000 2.508 223 R HA 0.347 4.686 4.340 -0.000 0.000 0.283 223 R C -1.131 174.930 176.300 -0.397 0.000 1.120 223 R CA -0.779 55.164 56.100 -0.261 0.000 0.958 223 R CB 1.073 31.322 30.300 -0.086 0.000 1.215 223 R HN 0.735 nan 8.270 nan 0.000 0.427 224 R N 3.991 124.353 120.500 -0.230 0.000 2.441 224 R HA 0.392 4.732 4.340 -0.000 0.000 0.284 224 R C -0.246 176.016 176.300 -0.064 0.000 1.070 224 R CA -0.208 55.809 56.100 -0.140 0.000 1.047 224 R CB 0.967 31.270 30.300 0.005 0.000 1.016 224 R HN 0.465 nan 8.270 nan 0.000 0.477 225 I N 2.955 123.496 120.570 -0.047 0.000 2.390 225 I HA 0.216 4.386 4.170 -0.000 0.000 0.283 225 I C 0.159 176.272 176.117 -0.006 0.000 1.016 225 I CA -0.267 61.018 61.300 -0.025 0.000 1.151 225 I CB 1.553 39.534 38.000 -0.033 0.000 1.293 225 I HN 0.728 nan 8.210 nan 0.000 0.458 226 T N 1.380 115.935 114.554 0.002 0.000 2.804 226 T HA 0.814 5.164 4.350 -0.000 0.000 0.290 226 T C 0.563 175.268 174.700 0.008 0.000 1.099 226 T CA -0.105 62.001 62.100 0.010 0.000 1.011 226 T CB 1.598 70.478 68.868 0.021 0.000 1.291 226 T HN 0.847 nan 8.240 nan 0.000 0.523 227 G N 1.545 110.351 108.800 0.010 0.000 2.627 227 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.312 227 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.312 227 G C 1.284 176.186 174.900 0.004 0.000 1.299 227 G CA 2.169 47.274 45.100 0.008 0.000 0.989 227 G HN 2.022 nan 8.290 nan 0.000 0.547 228 S N 0.265 115.967 115.700 0.004 0.000 2.365 228 S HA -0.002 4.468 4.470 -0.000 0.000 0.225 228 S C 2.764 177.364 174.600 0.000 0.000 1.039 228 S CA 2.925 61.126 58.200 0.002 0.000 1.033 228 S CB -1.010 62.192 63.200 0.003 0.000 0.887 228 S HN 2.072 nan 8.310 nan 0.000 0.447 229 A N 2.085 124.905 122.820 0.001 0.000 1.892 229 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 229 A C 2.265 179.845 177.584 -0.006 0.000 1.188 229 A CA 1.827 53.864 52.037 -0.001 0.000 0.631 229 A CB -0.951 18.050 19.000 0.000 0.000 0.822 229 A HN 0.518 nan 8.150 nan 0.000 0.447 230 L N -0.575 120.645 121.223 -0.006 0.000 2.056 230 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 230 L C 2.403 179.267 176.870 -0.011 0.000 1.078 230 L CA 2.736 57.570 54.840 -0.010 0.000 0.749 230 L CB -0.996 41.060 42.059 -0.005 0.000 0.901 230 L HN 0.480 nan 8.230 nan 0.000 0.433 231 Q N 0.148 119.944 119.800 -0.006 0.000 2.029 231 Q HA -0.248 4.091 4.340 -0.000 0.000 0.209 231 Q C 2.180 178.174 176.000 -0.009 0.000 0.999 231 Q CA 2.740 58.539 55.803 -0.006 0.000 0.857 231 Q CB -0.836 27.900 28.738 -0.003 0.000 0.926 231 Q HN 0.624 nan 8.270 nan 0.000 0.415 232 A N 0.267 123.082 122.820 -0.008 0.000 1.852 232 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 232 A C 2.167 179.742 177.584 -0.014 0.000 1.215 232 A CA 2.145 54.176 52.037 -0.009 0.000 0.641 232 A CB -1.324 17.672 19.000 -0.006 0.000 0.838 232 A HN 0.502 nan 8.150 nan 0.000 0.450 233 L N -1.084 120.128 121.223 -0.018 0.000 2.263 233 L HA -0.127 4.213 4.340 -0.000 0.000 0.216 233 L C 1.191 178.042 176.870 -0.030 0.000 1.111 233 L CA -0.029 54.794 54.840 -0.028 0.000 0.773 233 L CB -0.786 41.249 42.059 -0.038 0.000 0.906 233 L HN 0.318 nan 8.230 nan 0.000 0.439 234 L N 0.000 121.209 121.223 -0.024 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 234 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502