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 3gtd_1_A DATA FIRST_RESID 3 DATA SEQUENCE NYRIESDSFG EIQIEEKFYW GAQTQRSLNN FKISKQKMPK ILIRALAILK DATA SEQUENCE KCAAQVNYEF GDLEYKIATS IDKAIDRILA GEFEDNFPLV VWQTGSGTQT DATA SEQUENCE NMNMNEVIAS IANEELTGKK GGKFPVHPND HVNKGQSSND SFPTAMHIAT DATA SEQUENCE VLATKQQLIP ALNNLLTYLQ DKSKDWDKII KIGRTHLQDA TPLTLKQEFS DATA SEQUENCE GYITQIEYAL ERIEDALKKV YLLAQGGTAV GTGINSKIGF DIKFAQKVAE DATA SEQUENCE FTQQPFKTAP NKFESLAAHD ALVEFSGTLN TIAVSLMKIA NDIRLLGSGP DATA SEQUENCE RCGLGELHLP ENEPGSSIMP GKVNPTQVEA LTMVCTQVMG NHVTVTIAGS DATA SEQUENCE NGHLELNVFK PVIIYNILQS IELLSDSVNS FVTHCVKGLE PNIARINTLR DATA SEQUENCE DKSLMLVTVL NPHIGYDNAA KIAKEAHKYG ITLKEAAKKL NFLSEEEFDK DATA SEQUENCE IVVPE 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.238 175.510 -0.454 0.000 1.280 3 N CA 0.000 52.860 53.050 -0.317 0.000 0.885 3 N CB 0.000 38.246 38.487 -0.402 0.000 1.341 4 Y N 1.305 121.576 120.300 -0.047 0.000 2.536 4 Y HA 0.647 5.196 4.550 -0.003 0.000 0.347 4 Y C 0.291 176.160 175.900 -0.052 0.000 1.000 4 Y CA -0.907 57.168 58.100 -0.042 0.000 1.051 4 Y CB 1.849 40.300 38.460 -0.015 0.000 1.259 4 Y HN 0.030 nan 8.280 nan 0.000 0.468 5 R N 2.290 122.872 120.500 0.136 0.000 2.740 5 R HA 0.745 5.083 4.340 -0.003 0.000 0.282 5 R C -1.690 174.638 176.300 0.047 0.000 0.969 5 R CA -0.590 55.536 56.100 0.044 0.000 0.918 5 R CB 1.242 31.526 30.300 -0.027 0.000 1.175 5 R HN 0.792 nan 8.270 nan 0.000 0.464 6 I N 2.759 123.343 120.570 0.023 0.000 2.392 6 I HA 0.325 4.493 4.170 -0.003 0.000 0.295 6 I C 0.065 176.190 176.117 0.014 0.000 0.985 6 I CA -0.475 60.835 61.300 0.016 0.000 1.221 6 I CB 1.676 39.683 38.000 0.011 0.000 1.366 6 I HN 0.557 nan 8.210 nan 0.000 0.467 7 E N 3.497 123.710 120.200 0.020 0.000 2.423 7 E HA 0.647 4.996 4.350 -0.003 0.000 0.269 7 E C -1.298 175.321 176.600 0.030 0.000 0.948 7 E CA -0.635 55.779 56.400 0.024 0.000 0.802 7 E CB 2.451 32.172 29.700 0.035 0.000 1.339 7 E HN 0.612 nan 8.360 nan 0.000 0.445 8 S N 0.064 115.783 115.700 0.032 0.000 2.541 8 S HA 0.694 5.162 4.470 -0.003 0.000 0.271 8 S C -1.227 173.405 174.600 0.053 0.000 1.133 8 S CA -0.884 57.342 58.200 0.043 0.000 0.876 8 S CB 2.163 65.384 63.200 0.036 0.000 1.105 8 S HN 0.488 nan 8.310 nan 0.000 0.470 9 D N 0.063 120.511 120.400 0.080 0.000 2.798 9 D HA 0.444 5.082 4.640 -0.003 0.000 0.308 9 D C 1.122 177.504 176.300 0.136 0.000 1.187 9 D CA -0.353 53.710 54.000 0.105 0.000 1.033 9 D CB 0.718 41.584 40.800 0.111 0.000 1.445 9 D HN 0.464 nan 8.370 nan 0.000 0.550 10 S N -1.121 114.679 115.700 0.166 0.000 2.392 10 S HA -0.196 4.272 4.470 -0.003 0.000 0.232 10 S C 1.496 176.150 174.600 0.090 0.000 1.041 10 S CA 1.251 59.525 58.200 0.122 0.000 1.026 10 S CB -0.677 62.602 63.200 0.131 0.000 0.845 10 S HN 0.437 nan 8.310 nan 0.000 0.465 11 F N 0.954 120.911 119.950 0.011 0.000 2.615 11 F HA 0.326 4.851 4.527 -0.002 0.000 0.297 11 F C 1.737 177.540 175.800 0.006 0.000 1.124 11 F CA 0.480 58.485 58.000 0.008 0.000 1.451 11 F CB 0.292 39.298 39.000 0.010 0.000 1.103 11 F HN 0.539 nan 8.300 nan 0.000 0.569 12 G N -0.128 108.773 108.800 0.168 0.000 2.247 12 G HA2 -0.076 3.883 3.960 -0.003 0.000 0.229 12 G HA3 -0.076 3.883 3.960 -0.003 0.000 0.229 12 G C -1.325 173.620 174.900 0.074 0.000 1.345 12 G CA -0.967 44.188 45.100 0.091 0.000 1.100 12 G HN 0.008 nan 8.290 nan 0.000 0.473 13 E N -0.381 119.849 120.200 0.050 0.000 2.231 13 E HA 0.744 5.092 4.350 -0.003 0.000 0.277 13 E C -0.645 175.971 176.600 0.026 0.000 0.999 13 E CA -0.580 55.840 56.400 0.032 0.000 0.827 13 E CB 1.700 31.410 29.700 0.017 0.000 1.101 13 E HN 0.657 nan 8.360 nan 0.000 0.393 14 I N 1.787 122.369 120.570 0.020 0.000 2.842 14 I HA 0.172 4.340 4.170 -0.003 0.000 0.297 14 I C -1.544 174.575 176.117 0.003 0.000 1.380 14 I CA -0.465 60.843 61.300 0.012 0.000 1.018 14 I CB 1.868 39.888 38.000 0.033 0.000 1.311 14 I HN 0.502 nan 8.210 nan 0.000 0.439 15 Q N 5.622 125.401 119.800 -0.035 0.000 2.257 15 Q HA 0.574 4.912 4.340 -0.003 0.000 0.255 15 Q C -1.448 174.575 176.000 0.038 0.000 0.920 15 Q CA -0.669 55.094 55.803 -0.066 0.000 0.927 15 Q CB 2.400 30.956 28.738 -0.303 0.000 1.229 15 Q HN 0.403 nan 8.270 nan 0.000 0.433 16 I N 1.452 122.095 120.570 0.121 0.000 2.509 16 I HA 0.119 4.288 4.170 -0.003 0.000 0.293 16 I C 0.066 176.342 176.117 0.266 0.000 1.020 16 I CA -0.504 60.898 61.300 0.170 0.000 1.088 16 I CB 1.888 39.895 38.000 0.011 0.000 1.267 16 I HN 0.526 nan 8.210 nan 0.000 0.430 17 E N 5.058 125.442 120.200 0.306 0.000 2.465 17 E HA -0.085 4.263 4.350 -0.003 0.000 0.260 17 E C 0.963 177.493 176.600 -0.118 0.000 0.980 17 E CA 0.144 56.608 56.400 0.107 0.000 0.927 17 E CB 0.686 30.481 29.700 0.158 0.000 0.934 17 E HN 0.613 nan 8.360 nan 0.000 0.459 18 E N 4.685 124.759 120.200 -0.210 0.000 2.118 18 E HA -0.244 4.105 4.350 -0.003 0.000 0.195 18 E C 1.320 177.716 176.600 -0.341 0.000 0.992 18 E CA 1.789 58.049 56.400 -0.233 0.000 0.804 18 E CB 0.104 29.682 29.700 -0.203 0.000 0.741 18 E HN 0.641 nan 8.360 nan 0.000 0.458 19 K N -0.885 119.255 120.400 -0.433 0.000 2.432 19 K HA 0.015 4.333 4.320 -0.003 0.000 0.196 19 K C 0.322 176.595 176.600 -0.546 0.000 1.038 19 K CA 0.149 56.142 56.287 -0.489 0.000 0.986 19 K CB -0.118 32.074 32.500 -0.514 0.000 0.782 19 K HN -0.135 nan 8.250 nan 0.000 0.485 20 F N 0.364 120.057 119.950 -0.428 0.000 2.377 20 F HA 0.236 4.762 4.527 -0.003 0.000 0.328 20 F C 0.837 176.276 175.800 -0.602 0.000 1.094 20 F CA -1.174 56.482 58.000 -0.573 0.000 1.093 20 F CB 0.608 38.812 39.000 -1.326 0.000 1.214 20 F HN -0.167 nan 8.300 nan 0.000 0.518 21 Y N -0.455 119.739 120.300 -0.178 0.000 2.478 21 Y HA 0.033 4.581 4.550 -0.003 0.000 0.261 21 Y C 0.527 176.356 175.900 -0.117 0.000 1.127 21 Y CA -0.507 57.509 58.100 -0.140 0.000 1.288 21 Y CB -0.187 38.207 38.460 -0.110 0.000 1.084 21 Y HN 0.622 nan 8.280 nan 0.000 0.530 22 W N 0.853 122.193 121.300 0.067 0.000 1.992 22 W HA 0.578 5.236 4.660 -0.003 0.000 0.360 22 W C 0.480 176.998 176.519 -0.001 0.000 1.369 22 W CA -0.578 56.754 57.345 -0.022 0.000 1.403 22 W CB -0.192 29.211 29.460 -0.094 0.000 1.215 22 W HN -0.061 nan 8.180 nan 0.000 0.643 23 G N -0.906 108.093 108.800 0.331 0.000 3.122 23 G HA2 0.475 4.433 3.960 -0.003 0.000 0.180 23 G HA3 0.475 4.433 3.960 -0.003 0.000 0.180 23 G C 0.499 175.528 174.900 0.216 0.000 1.279 23 G CA -0.457 44.754 45.100 0.184 0.000 0.987 23 G HN 0.926 nan 8.290 nan 0.000 0.589 24 A N -0.985 121.905 122.820 0.116 0.000 1.873 24 A HA -0.006 4.312 4.320 -0.003 0.000 0.215 24 A C 2.217 179.843 177.584 0.070 0.000 1.186 24 A CA 1.921 54.014 52.037 0.093 0.000 0.616 24 A CB -0.649 18.388 19.000 0.062 0.000 0.823 24 A HN 0.591 nan 8.150 nan 0.000 0.442 25 Q N -0.837 118.990 119.800 0.045 0.000 2.167 25 Q HA -0.110 4.229 4.340 -0.003 0.000 0.202 25 Q C 2.076 178.057 176.000 -0.032 0.000 0.970 25 Q CA 1.750 57.551 55.803 -0.004 0.000 0.855 25 Q CB -0.368 28.364 28.738 -0.009 0.000 0.911 25 Q HN 0.661 nan 8.270 nan 0.000 0.438 26 T N 0.786 115.332 114.554 -0.014 0.000 2.777 26 T HA -0.174 4.175 4.350 -0.003 0.000 0.266 26 T C 1.759 176.339 174.700 -0.200 0.000 1.040 26 T CA 1.375 63.385 62.100 -0.149 0.000 1.141 26 T CB -0.109 68.634 68.868 -0.208 0.000 0.868 26 T HN 0.153 nan 8.240 nan 0.000 0.444 27 Q N 1.153 120.959 119.800 0.010 0.000 2.119 27 Q HA 0.031 4.370 4.340 -0.003 0.000 0.201 27 Q C 2.256 178.268 176.000 0.020 0.000 0.972 27 Q CA 1.428 57.284 55.803 0.089 0.000 0.847 27 Q CB -0.177 28.723 28.738 0.270 0.000 0.903 27 Q HN 0.401 nan 8.270 nan 0.000 0.433 28 R N -0.763 119.740 120.500 0.004 0.000 2.070 28 R HA -0.118 4.220 4.340 -0.003 0.000 0.233 28 R C 2.414 178.712 176.300 -0.004 0.000 1.137 28 R CA 1.717 57.805 56.100 -0.020 0.000 0.945 28 R CB -0.744 29.519 30.300 -0.061 0.000 0.845 28 R HN 0.307 nan 8.270 nan 0.000 0.430 29 S N -0.070 115.617 115.700 -0.023 0.000 2.383 29 S HA -0.136 4.333 4.470 -0.003 0.000 0.229 29 S C 1.823 176.453 174.600 0.048 0.000 1.030 29 S CA 1.186 59.401 58.200 0.025 0.000 1.002 29 S CB -0.295 62.822 63.200 -0.138 0.000 0.829 29 S HN 0.341 nan 8.310 nan 0.000 0.467 30 L N 2.436 123.619 121.223 -0.067 0.000 2.141 30 L HA 0.062 4.400 4.340 -0.003 0.000 0.209 30 L C 1.702 178.568 176.870 -0.006 0.000 1.094 30 L CA 1.747 56.534 54.840 -0.088 0.000 0.763 30 L CB -0.947 40.996 42.059 -0.193 0.000 0.908 30 L HN 0.294 nan 8.230 nan 0.000 0.437 31 N N -0.629 118.077 118.700 0.010 0.000 2.416 31 N HA -0.046 4.693 4.740 -0.003 0.000 0.177 31 N C 1.101 176.601 175.510 -0.015 0.000 1.036 31 N CA 0.629 53.682 53.050 0.006 0.000 0.901 31 N CB -0.190 38.298 38.487 0.002 0.000 0.976 31 N HN 0.377 nan 8.380 nan 0.000 0.444 32 N N -0.417 118.288 118.700 0.010 0.000 2.282 32 N HA 0.116 4.854 4.740 -0.003 0.000 0.185 32 N C -0.646 174.624 175.510 -0.399 0.000 1.099 32 N CA 0.146 53.109 53.050 -0.146 0.000 0.878 32 N CB 0.380 38.799 38.487 -0.114 0.000 0.993 32 N HN 0.103 nan 8.380 nan 0.000 0.481 33 F N 0.700 120.617 119.950 -0.056 0.000 2.523 33 F HA 0.351 4.876 4.527 -0.003 0.000 0.322 33 F C 0.086 175.873 175.800 -0.022 0.000 1.361 33 F CA -0.704 57.274 58.000 -0.036 0.000 1.151 33 F CB 0.788 39.763 39.000 -0.042 0.000 1.391 33 F HN -0.433 nan 8.300 nan 0.000 0.566 34 K N 2.836 123.266 120.400 0.051 0.000 2.333 34 K HA 0.411 4.729 4.320 -0.003 0.000 0.241 34 K C -0.370 176.256 176.600 0.044 0.000 1.193 34 K CA 0.121 56.432 56.287 0.041 0.000 1.142 34 K CB 0.307 32.810 32.500 0.004 0.000 1.731 34 K HN 0.485 nan 8.250 nan 0.000 0.344 35 I N 1.240 121.872 120.570 0.103 0.000 2.428 35 I HA 0.060 4.228 4.170 -0.003 0.000 0.279 35 I C 0.444 176.641 176.117 0.133 0.000 1.040 35 I CA -0.357 60.998 61.300 0.092 0.000 1.171 35 I CB 1.111 39.198 38.000 0.145 0.000 1.312 35 I HN 0.502 nan 8.210 nan 0.000 0.470 36 S N 4.481 120.216 115.700 0.058 0.000 3.118 36 S HA -0.283 4.186 4.470 -0.003 0.000 0.631 36 S C 0.829 175.490 174.600 0.102 0.000 2.944 36 S CA 1.490 59.734 58.200 0.074 0.000 3.398 36 S CB -0.065 63.180 63.200 0.075 0.000 0.312 36 S HN 0.784 nan 8.310 nan 0.000 1.625 37 K N 0.538 121.005 120.400 0.112 0.000 2.477 37 K HA 0.354 4.673 4.320 -0.003 0.000 0.208 37 K C -0.536 176.106 176.600 0.069 0.000 1.117 37 K CA 0.065 56.400 56.287 0.080 0.000 1.039 37 K CB 0.753 33.296 32.500 0.071 0.000 0.937 37 K HN 0.382 nan 8.250 nan 0.000 0.570 38 Q N 1.707 121.556 119.800 0.081 0.000 2.381 38 Q HA 0.149 4.488 4.340 -0.003 0.000 0.243 38 Q C -0.762 175.156 176.000 -0.136 0.000 1.154 38 Q CA 0.242 56.034 55.803 -0.019 0.000 0.899 38 Q CB 0.632 29.297 28.738 -0.123 0.000 1.396 38 Q HN -0.026 nan 8.270 nan 0.000 0.485 39 K N 1.218 121.586 120.400 -0.054 0.000 2.120 39 K HA 0.308 4.626 4.320 -0.003 0.000 0.245 39 K C 0.128 176.688 176.600 -0.067 0.000 1.024 39 K CA -0.719 55.529 56.287 -0.065 0.000 0.906 39 K CB 0.577 33.074 32.500 -0.006 0.000 1.051 39 K HN 0.381 nan 8.250 nan 0.000 0.491 40 M N 2.420 121.983 119.600 -0.061 0.000 2.248 40 M HA 0.078 4.556 4.480 -0.003 0.000 0.345 40 M C -2.062 174.242 176.300 0.006 0.000 1.243 40 M CA -1.805 53.477 55.300 -0.029 0.000 1.090 40 M CB -0.700 31.883 32.600 -0.027 0.000 1.683 40 M HN 0.293 nan 8.290 nan 0.000 0.450 41 P HA 0.066 nan 4.420 nan 0.000 0.266 41 P C 0.372 177.659 177.300 -0.021 0.000 1.195 41 P CA -0.062 63.054 63.100 0.027 0.000 0.768 41 P CB 0.469 32.184 31.700 0.026 0.000 0.838 42 K N 2.166 122.559 120.400 -0.011 0.000 2.089 42 K HA -0.157 4.161 4.320 -0.003 0.000 0.210 42 K C 1.651 178.215 176.600 -0.061 0.000 1.048 42 K CA 1.453 57.722 56.287 -0.030 0.000 0.926 42 K CB -0.921 31.580 32.500 0.002 0.000 0.714 42 K HN 0.464 nan 8.250 nan 0.000 0.448 43 I N -0.095 120.448 120.570 -0.045 0.000 2.928 43 I HA -0.129 4.039 4.170 -0.003 0.000 0.266 43 I C 1.582 177.650 176.117 -0.082 0.000 1.234 43 I CA 0.367 61.638 61.300 -0.048 0.000 1.483 43 I CB 0.183 38.168 38.000 -0.026 0.000 1.097 43 I HN 0.077 nan 8.210 nan 0.000 0.455 44 L N 0.544 121.705 121.223 -0.104 0.000 2.095 44 L HA -0.084 4.254 4.340 -0.003 0.000 0.204 44 L C 2.177 178.931 176.870 -0.193 0.000 1.080 44 L CA 1.646 56.394 54.840 -0.154 0.000 0.759 44 L CB -0.460 41.509 42.059 -0.151 0.000 0.914 44 L HN 0.089 nan 8.230 nan 0.000 0.439 45 I N 0.016 120.458 120.570 -0.213 0.000 2.208 45 I HA -0.293 3.875 4.170 -0.003 0.000 0.245 45 I C 2.694 178.639 176.117 -0.287 0.000 1.097 45 I CA 1.464 62.558 61.300 -0.343 0.000 1.363 45 I CB -1.239 36.438 38.000 -0.538 0.000 1.051 45 I HN 0.432 nan 8.210 nan 0.000 0.413 46 R N 1.122 121.508 120.500 -0.190 0.000 2.073 46 R HA -0.162 4.176 4.340 -0.003 0.000 0.234 46 R C 2.420 178.654 176.300 -0.109 0.000 1.134 46 R CA 1.816 57.846 56.100 -0.118 0.000 0.952 46 R CB -0.212 30.056 30.300 -0.052 0.000 0.850 46 R HN 0.303 nan 8.270 nan 0.000 0.433 47 A N 1.086 123.839 122.820 -0.112 0.000 1.917 47 A HA -0.200 4.119 4.320 -0.003 0.000 0.219 47 A C 2.046 179.547 177.584 -0.138 0.000 1.182 47 A CA 1.466 53.433 52.037 -0.117 0.000 0.633 47 A CB -0.653 18.270 19.000 -0.128 0.000 0.819 47 A HN 0.402 nan 8.150 nan 0.000 0.448 48 L N -0.537 120.589 121.223 -0.161 0.000 2.093 48 L HA 0.010 4.349 4.340 -0.003 0.000 0.208 48 L C 2.682 179.491 176.870 -0.102 0.000 1.085 48 L CA 1.969 56.728 54.840 -0.136 0.000 0.755 48 L CB -0.813 41.156 42.059 -0.150 0.000 0.904 48 L HN 0.351 nan 8.230 nan 0.000 0.435 49 A N -0.303 122.441 122.820 -0.127 0.000 1.902 49 A HA -0.176 4.142 4.320 -0.003 0.000 0.217 49 A C 2.270 179.765 177.584 -0.148 0.000 1.181 49 A CA 1.989 53.962 52.037 -0.107 0.000 0.623 49 A CB -0.813 18.125 19.000 -0.103 0.000 0.818 49 A HN 0.465 nan 8.150 nan 0.000 0.443 50 I N -0.421 120.033 120.570 -0.194 0.000 2.208 50 I HA -0.271 3.897 4.170 -0.003 0.000 0.245 50 I C 2.522 178.500 176.117 -0.230 0.000 1.097 50 I CA 1.463 62.566 61.300 -0.328 0.000 1.363 50 I CB -0.297 37.532 38.000 -0.285 0.000 1.051 50 I HN 0.466 nan 8.210 nan 0.000 0.413 51 L N 0.834 122.002 121.223 -0.092 0.000 2.012 51 L HA -0.258 4.080 4.340 -0.003 0.000 0.210 51 L C 2.614 179.574 176.870 0.149 0.000 1.073 51 L CA 1.722 56.626 54.840 0.107 0.000 0.748 51 L CB -0.308 41.806 42.059 0.092 0.000 0.891 51 L HN 0.135 nan 8.230 nan 0.000 0.431 52 K N 0.203 120.626 120.400 0.038 0.000 2.148 52 K HA -0.209 4.109 4.320 -0.003 0.000 0.204 52 K C 1.996 178.609 176.600 0.022 0.000 1.050 52 K CA 1.351 57.668 56.287 0.049 0.000 0.942 52 K CB -0.316 32.197 32.500 0.021 0.000 0.724 52 K HN 0.410 nan 8.250 nan 0.000 0.446 53 K N 0.761 121.118 120.400 -0.072 0.000 2.057 53 K HA -0.126 4.192 4.320 -0.003 0.000 0.207 53 K C 2.079 178.623 176.600 -0.094 0.000 1.049 53 K CA 1.572 57.783 56.287 -0.127 0.000 0.931 53 K CB -0.037 32.295 32.500 -0.279 0.000 0.714 53 K HN 0.079 nan 8.250 nan 0.000 0.440 54 C N 0.207 119.442 119.300 -0.109 0.000 2.457 54 C HA 0.099 4.558 4.460 -0.003 0.000 0.278 54 C C 2.837 177.893 174.990 0.109 0.000 1.309 54 C CA 0.572 59.522 59.018 -0.114 0.000 1.735 54 C CB -0.687 26.802 27.740 -0.419 0.000 1.992 54 C HN 0.631 nan 8.230 nan 0.000 0.493 55 A N 0.757 123.768 122.820 0.318 0.000 1.930 55 A HA 0.109 4.427 4.320 -0.003 0.000 0.217 55 A C 2.348 180.133 177.584 0.335 0.000 1.175 55 A CA 1.920 54.224 52.037 0.445 0.000 0.627 55 A CB -0.790 18.453 19.000 0.404 0.000 0.815 55 A HN 0.546 nan 8.150 nan 0.000 0.443 56 A N -0.770 122.168 122.820 0.197 0.000 1.930 56 A HA -0.173 4.145 4.320 -0.003 0.000 0.217 56 A C 2.122 179.807 177.584 0.169 0.000 1.175 56 A CA 1.555 53.686 52.037 0.156 0.000 0.627 56 A CB -0.477 18.564 19.000 0.068 0.000 0.815 56 A HN 0.645 nan 8.150 nan 0.000 0.443 57 Q N -0.560 119.311 119.800 0.119 0.000 2.083 57 Q HA -0.083 4.256 4.340 -0.003 0.000 0.198 57 Q C 2.146 178.281 176.000 0.225 0.000 0.969 57 Q CA 1.504 57.381 55.803 0.124 0.000 0.838 57 Q CB -0.264 28.492 28.738 0.029 0.000 0.900 57 Q HN 0.494 nan 8.270 nan 0.000 0.436 58 V N 1.765 121.806 119.914 0.211 0.000 2.343 58 V HA -0.256 3.863 4.120 -0.003 0.000 0.247 58 V C 1.824 178.224 176.094 0.510 0.000 1.051 58 V CA 1.630 64.098 62.300 0.280 0.000 1.036 58 V CB -0.594 31.283 31.823 0.089 0.000 0.654 58 V HN 0.378 nan 8.190 nan 0.000 0.451 59 N N -0.319 118.688 118.700 0.513 0.000 2.069 59 N HA -0.237 4.502 4.740 -0.003 0.000 0.191 59 N C 1.788 177.513 175.510 0.358 0.000 1.031 59 N CA 2.069 55.380 53.050 0.435 0.000 0.852 59 N CB -0.570 38.100 38.487 0.304 0.000 1.018 59 N HN 0.677 nan 8.380 nan 0.000 0.423 60 Y N 1.774 122.183 120.300 0.183 0.000 2.165 60 Y HA -0.187 4.361 4.550 -0.003 0.000 0.286 60 Y C 2.433 178.400 175.900 0.112 0.000 1.155 60 Y CA 1.920 60.091 58.100 0.119 0.000 1.164 60 Y CB -0.314 38.183 38.460 0.062 0.000 0.978 60 Y HN 0.171 nan 8.280 nan 0.000 0.513 61 E N -0.733 119.519 120.200 0.087 0.000 2.153 61 E HA -0.216 4.133 4.350 -0.003 0.000 0.194 61 E C 1.481 177.975 176.600 -0.176 0.000 0.988 61 E CA 1.185 57.522 56.400 -0.105 0.000 0.811 61 E CB -0.383 29.284 29.700 -0.055 0.000 0.746 61 E HN 0.553 nan 8.360 nan 0.000 0.466 62 F N -0.322 119.637 119.950 0.016 0.000 2.811 62 F HA 0.197 4.723 4.527 -0.002 0.000 0.301 62 F C 1.612 177.403 175.800 -0.016 0.000 1.151 62 F CA 0.926 58.941 58.000 0.026 0.000 1.412 62 F CB 0.682 39.738 39.000 0.094 0.000 1.113 62 F HN 0.210 nan 8.300 nan 0.000 0.579 63 G N -0.019 108.815 108.800 0.056 0.000 2.136 63 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.242 63 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.242 63 G C 0.615 175.553 174.900 0.064 0.000 0.989 63 G CA 0.431 45.531 45.100 -0.001 0.000 0.682 63 G HN 0.335 nan 8.290 nan 0.000 0.522 64 D N -0.101 120.372 120.400 0.122 0.000 2.363 64 D HA 0.309 4.947 4.640 -0.003 0.000 0.214 64 D C 0.915 177.299 176.300 0.140 0.000 1.093 64 D CA 0.372 54.442 54.000 0.117 0.000 0.837 64 D CB 0.562 41.423 40.800 0.103 0.000 0.948 64 D HN 0.443 nan 8.370 nan 0.000 0.507 65 L N 0.962 122.281 121.223 0.160 0.000 2.431 65 L HA 0.250 4.588 4.340 -0.003 0.000 0.266 65 L C 0.087 177.068 176.870 0.186 0.000 0.978 65 L CA -0.893 54.048 54.840 0.168 0.000 0.822 65 L CB 2.812 44.984 42.059 0.188 0.000 1.310 65 L HN -0.306 nan 8.230 nan 0.000 0.409 66 E N 0.860 121.132 120.200 0.120 0.000 2.390 66 E HA -0.033 4.316 4.350 -0.003 0.000 0.261 66 E C 0.324 177.054 176.600 0.216 0.000 1.076 66 E CA 0.009 56.501 56.400 0.152 0.000 0.905 66 E CB 0.946 30.695 29.700 0.081 0.000 0.984 66 E HN 0.468 nan 8.360 nan 0.000 0.427 67 Y N 3.130 123.537 120.300 0.179 0.000 2.069 67 Y HA -0.343 4.205 4.550 -0.003 0.000 0.278 67 Y C 2.370 178.279 175.900 0.015 0.000 1.175 67 Y CA 2.518 60.717 58.100 0.165 0.000 1.134 67 Y CB 0.092 38.641 38.460 0.149 0.000 0.965 67 Y HN 0.505 nan 8.280 nan 0.000 0.498 68 K N 0.169 120.659 120.400 0.151 0.000 2.044 68 K HA -0.226 4.092 4.320 -0.003 0.000 0.210 68 K C 2.005 178.530 176.600 -0.126 0.000 1.049 68 K CA 2.238 58.536 56.287 0.019 0.000 0.927 68 K CB -0.413 32.113 32.500 0.044 0.000 0.713 68 K HN 0.493 nan 8.250 nan 0.000 0.443 69 I N 0.218 120.707 120.570 -0.135 0.000 2.333 69 I HA -0.172 3.996 4.170 -0.003 0.000 0.246 69 I C 2.407 178.420 176.117 -0.174 0.000 1.106 69 I CA 0.857 62.039 61.300 -0.197 0.000 1.411 69 I CB -0.211 37.592 38.000 -0.329 0.000 1.082 69 I HN 0.197 nan 8.210 nan 0.000 0.420 70 A N 0.905 123.628 122.820 -0.162 0.000 1.930 70 A HA -0.195 4.123 4.320 -0.003 0.000 0.217 70 A C 2.434 179.835 177.584 -0.305 0.000 1.175 70 A CA 2.281 54.203 52.037 -0.192 0.000 0.627 70 A CB -1.110 17.775 19.000 -0.191 0.000 0.815 70 A HN 0.507 nan 8.150 nan 0.000 0.443 71 T N -2.835 111.462 114.554 -0.428 0.000 2.777 71 T HA -0.092 4.257 4.350 -0.003 0.000 0.266 71 T C 2.024 176.581 174.700 -0.238 0.000 1.040 71 T CA 1.714 63.563 62.100 -0.418 0.000 1.141 71 T CB -0.601 67.902 68.868 -0.610 0.000 0.868 71 T HN 0.259 nan 8.240 nan 0.000 0.444 72 S N 1.412 116.997 115.700 -0.191 0.000 2.382 72 S HA 0.095 4.563 4.470 -0.003 0.000 0.228 72 S C 1.972 176.510 174.600 -0.102 0.000 1.027 72 S CA 0.967 59.094 58.200 -0.121 0.000 0.991 72 S CB -0.519 62.620 63.200 -0.102 0.000 0.823 72 S HN 0.459 nan 8.310 nan 0.000 0.469 73 I N 1.422 121.926 120.570 -0.110 0.000 2.142 73 I HA -0.223 3.945 4.170 -0.003 0.000 0.240 73 I C 2.402 178.470 176.117 -0.081 0.000 1.078 73 I CA 1.520 62.773 61.300 -0.078 0.000 1.343 73 I CB -0.366 37.600 38.000 -0.057 0.000 1.046 73 I HN 0.222 nan 8.210 nan 0.000 0.405 74 D N 0.873 121.207 120.400 -0.109 0.000 2.104 74 D HA -0.224 4.414 4.640 -0.003 0.000 0.194 74 D C 2.150 178.406 176.300 -0.073 0.000 0.994 74 D CA 1.629 55.567 54.000 -0.104 0.000 0.830 74 D CB 0.085 40.801 40.800 -0.141 0.000 0.959 74 D HN 0.097 nan 8.370 nan 0.000 0.452 75 K N -0.276 120.080 120.400 -0.073 0.000 2.057 75 K HA -0.014 4.305 4.320 -0.003 0.000 0.207 75 K C 2.099 178.689 176.600 -0.016 0.000 1.049 75 K CA 1.127 57.392 56.287 -0.037 0.000 0.931 75 K CB -0.166 32.311 32.500 -0.038 0.000 0.714 75 K HN 0.142 nan 8.250 nan 0.000 0.440 76 A N 1.033 123.830 122.820 -0.037 0.000 1.902 76 A HA -0.157 4.161 4.320 -0.003 0.000 0.217 76 A C 2.112 179.677 177.584 -0.032 0.000 1.181 76 A CA 1.381 53.388 52.037 -0.050 0.000 0.623 76 A CB -0.598 18.345 19.000 -0.095 0.000 0.818 76 A HN 0.200 nan 8.150 nan 0.000 0.443 77 I N -0.169 120.380 120.570 -0.034 0.000 2.252 77 I HA -0.223 3.945 4.170 -0.003 0.000 0.245 77 I C 1.792 177.917 176.117 0.012 0.000 1.102 77 I CA 1.338 62.623 61.300 -0.024 0.000 1.385 77 I CB -0.435 37.529 38.000 -0.060 0.000 1.064 77 I HN 0.228 nan 8.210 nan 0.000 0.414 78 D N 0.895 121.305 120.400 0.017 0.000 2.149 78 D HA -0.171 4.467 4.640 -0.003 0.000 0.198 78 D C 2.322 178.675 176.300 0.089 0.000 0.990 78 D CA 1.209 55.242 54.000 0.054 0.000 0.839 78 D CB -0.212 40.617 40.800 0.048 0.000 0.948 78 D HN 0.306 nan 8.370 nan 0.000 0.460 79 R N 0.005 120.574 120.500 0.114 0.000 2.115 79 R HA 0.012 4.350 4.340 -0.003 0.000 0.230 79 R C 2.478 178.941 176.300 0.271 0.000 1.111 79 R CA 0.574 56.789 56.100 0.191 0.000 0.976 79 R CB -0.124 30.356 30.300 0.300 0.000 0.870 79 R HN 0.257 nan 8.270 nan 0.000 0.445 80 I N 0.620 121.347 120.570 0.262 0.000 2.286 80 I HA -0.242 3.926 4.170 -0.003 0.000 0.245 80 I C 1.979 178.194 176.117 0.162 0.000 1.104 80 I CA 1.159 62.630 61.300 0.285 0.000 1.397 80 I CB -0.156 37.964 38.000 0.199 0.000 1.072 80 I HN 0.130 nan 8.210 nan 0.000 0.417 81 L N 0.544 121.831 121.223 0.107 0.000 2.201 81 L HA -0.114 4.224 4.340 -0.003 0.000 0.212 81 L C 2.687 179.613 176.870 0.093 0.000 1.105 81 L CA 0.866 55.761 54.840 0.092 0.000 0.775 81 L CB -0.657 41.469 42.059 0.112 0.000 0.913 81 L HN 0.222 nan 8.230 nan 0.000 0.440 82 A N -0.167 122.709 122.820 0.092 0.000 2.119 82 A HA 0.161 4.480 4.320 -0.003 0.000 0.217 82 A C 1.769 179.382 177.584 0.049 0.000 1.153 82 A CA 1.046 53.121 52.037 0.063 0.000 0.692 82 A CB -0.409 18.622 19.000 0.051 0.000 0.799 82 A HN 0.531 nan 8.150 nan 0.000 0.458 83 G N -1.080 107.762 108.800 0.071 0.000 2.131 83 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.201 83 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.201 83 G C 0.418 175.328 174.900 0.017 0.000 1.000 83 G CA 0.544 45.680 45.100 0.061 0.000 0.680 83 G HN 0.533 nan 8.290 nan 0.000 0.514 84 E N -0.944 119.237 120.200 -0.032 0.000 2.442 84 E HA 0.271 4.619 4.350 -0.003 0.000 0.195 84 E C 0.352 176.583 176.600 -0.614 0.000 1.030 84 E CA 0.163 56.360 56.400 -0.337 0.000 0.869 84 E CB 0.043 29.455 29.700 -0.480 0.000 0.857 84 E HN 0.503 nan 8.360 nan 0.000 0.505 85 F N -0.069 119.930 119.950 0.081 0.000 2.790 85 F HA 0.273 4.798 4.527 -0.003 0.000 0.371 85 F C 0.739 176.693 175.800 0.257 0.000 1.293 85 F CA -0.397 57.670 58.000 0.111 0.000 1.205 85 F CB 0.710 39.735 39.000 0.042 0.000 1.047 85 F HN -0.102 nan 8.300 nan 0.000 0.510 86 E N 0.042 120.431 120.200 0.316 0.000 2.418 86 E HA -0.129 4.219 4.350 -0.003 0.000 0.197 86 E C 0.906 177.706 176.600 0.334 0.000 1.026 86 E CA 0.710 57.309 56.400 0.331 0.000 0.862 86 E CB 0.083 29.897 29.700 0.191 0.000 0.799 86 E HN 0.327 nan 8.360 nan 0.000 0.518 87 D N 0.249 120.838 120.400 0.315 0.000 2.347 87 D HA -0.023 4.615 4.640 -0.003 0.000 0.213 87 D C 0.758 177.276 176.300 0.363 0.000 0.985 87 D CA 0.498 54.705 54.000 0.344 0.000 0.879 87 D CB 0.013 41.060 40.800 0.412 0.000 0.919 87 D HN 0.109 nan 8.370 nan 0.000 0.526 88 N N 0.044 118.909 118.700 0.276 0.000 2.279 88 N HA 0.048 4.786 4.740 -0.003 0.000 0.226 88 N C -0.601 174.613 175.510 -0.495 0.000 1.126 88 N CA 0.012 53.128 53.050 0.109 0.000 0.846 88 N CB 0.454 38.955 38.487 0.024 0.000 1.050 88 N HN 0.065 nan 8.380 nan 0.000 0.502 89 F N 0.800 120.813 119.950 0.104 0.000 2.531 89 F HA 0.346 4.871 4.527 -0.003 0.000 0.333 89 F C -1.664 174.036 175.800 -0.167 0.000 1.292 89 F CA -1.559 56.409 58.000 -0.052 0.000 1.184 89 F CB 1.451 40.452 39.000 0.002 0.000 1.426 89 F HN -0.082 nan 8.300 nan 0.000 0.559 90 P HA 0.034 nan 4.420 nan 0.000 0.245 90 P C 0.206 177.357 177.300 -0.248 0.000 1.206 90 P CA 0.573 63.483 63.100 -0.317 0.000 0.781 90 P CB 0.624 31.938 31.700 -0.643 0.000 0.994 91 L N 1.259 122.341 121.223 -0.236 0.000 2.426 91 L HA 0.130 4.469 4.340 -0.003 0.000 0.271 91 L C 1.161 177.940 176.870 -0.151 0.000 1.169 91 L CA -0.809 53.910 54.840 -0.201 0.000 0.836 91 L CB 0.719 42.651 42.059 -0.212 0.000 1.112 91 L HN -0.174 nan 8.230 nan 0.000 0.465 92 V N 1.763 121.595 119.914 -0.137 0.000 3.003 92 V HA 0.103 4.222 4.120 -0.003 0.000 0.305 92 V C 1.241 177.153 176.094 -0.303 0.000 1.078 92 V CA -0.606 61.601 62.300 -0.155 0.000 1.083 92 V CB 1.454 33.272 31.823 -0.009 0.000 1.039 92 V HN 0.590 nan 8.190 nan 0.000 0.481 93 V N 1.439 121.022 119.914 -0.551 0.000 2.392 93 V HA -0.167 3.951 4.120 -0.003 0.000 0.249 93 V C 1.179 176.795 176.094 -0.796 0.000 1.059 93 V CA 1.846 63.645 62.300 -0.835 0.000 1.051 93 V CB -0.805 30.135 31.823 -1.472 0.000 0.658 93 V HN 0.979 nan 8.190 nan 0.000 0.455 94 W N 1.966 123.176 121.300 -0.150 0.000 1.664 94 W HA 0.449 5.107 4.660 -0.003 0.000 0.428 94 W C 0.774 177.238 176.519 -0.090 0.000 0.726 94 W CA -0.679 56.612 57.345 -0.090 0.000 1.774 94 W CB -0.639 28.801 29.460 -0.034 0.000 1.801 94 W HN 0.390 nan 8.180 nan 0.000 0.243 95 Q N -0.799 118.887 119.800 -0.190 0.000 3.304 95 Q HA 0.527 4.865 4.340 -0.003 0.000 0.269 95 Q C 0.162 175.870 176.000 -0.486 0.000 1.025 95 Q CA -1.131 54.305 55.803 -0.612 0.000 0.836 95 Q CB 0.339 28.682 28.738 -0.657 0.000 1.831 95 Q HN -0.070 nan 8.270 nan 0.000 0.455 96 T N -1.130 113.062 114.554 -0.604 0.000 2.937 96 T HA 0.155 4.503 4.350 -0.003 0.000 0.316 96 T C 1.097 175.599 174.700 -0.330 0.000 1.079 96 T CA 0.515 62.405 62.100 -0.349 0.000 1.131 96 T CB 0.280 68.961 68.868 -0.312 0.000 1.000 96 T HN 0.661 nan 8.240 nan 0.000 0.549 97 G N 1.514 110.157 108.800 -0.263 0.000 2.744 97 G HA2 -0.048 3.910 3.960 -0.003 0.000 0.211 97 G HA3 -0.048 3.910 3.960 -0.003 0.000 0.211 97 G C 1.517 176.256 174.900 -0.268 0.000 1.143 97 G CA 0.586 45.522 45.100 -0.273 0.000 0.788 97 G HN 0.828 nan 8.290 nan 0.000 0.534 98 S N -1.035 114.492 115.700 -0.288 0.000 2.524 98 S HA 0.356 4.824 4.470 -0.003 0.000 0.216 98 S C 1.858 176.111 174.600 -0.580 0.000 0.987 98 S CA 0.880 58.910 58.200 -0.283 0.000 0.909 98 S CB 0.161 63.263 63.200 -0.164 0.000 0.781 98 S HN 1.308 nan 8.310 nan 0.000 0.521 99 G N 1.088 109.414 108.800 -0.789 0.000 2.148 99 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.254 99 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.254 99 G C 0.734 175.366 174.900 -0.446 0.000 0.981 99 G CA 0.644 45.102 45.100 -1.070 0.000 0.670 99 G HN 0.484 nan 8.290 nan 0.000 0.528 100 T N 0.296 114.668 114.554 -0.303 0.000 2.699 100 T HA -0.204 4.145 4.350 -0.003 0.000 0.268 100 T C 2.287 176.902 174.700 -0.141 0.000 1.036 100 T CA 2.124 64.125 62.100 -0.164 0.000 1.147 100 T CB -0.201 68.582 68.868 -0.142 0.000 0.862 100 T HN 0.653 nan 8.240 nan 0.000 0.446 101 Q N 0.039 119.715 119.800 -0.208 0.000 2.119 101 Q HA -0.043 4.295 4.340 -0.003 0.000 0.201 101 Q C 2.622 178.548 176.000 -0.122 0.000 0.972 101 Q CA 1.342 57.034 55.803 -0.185 0.000 0.847 101 Q CB -0.246 28.320 28.738 -0.286 0.000 0.903 101 Q HN 0.390 nan 8.270 nan 0.000 0.433 102 T N 0.579 115.070 114.554 -0.106 0.000 2.857 102 T HA -0.116 4.232 4.350 -0.003 0.000 0.266 102 T C 1.544 176.290 174.700 0.076 0.000 1.048 102 T CA 1.215 63.319 62.100 0.007 0.000 1.139 102 T CB -0.267 68.644 68.868 0.072 0.000 0.874 102 T HN 0.276 nan 8.240 nan 0.000 0.455 103 N N 0.944 119.691 118.700 0.077 0.000 2.061 103 N HA -0.116 4.622 4.740 -0.003 0.000 0.193 103 N C 1.717 177.262 175.510 0.058 0.000 1.030 103 N CA 1.460 54.559 53.050 0.081 0.000 0.856 103 N CB -0.282 38.243 38.487 0.064 0.000 1.023 103 N HN 0.122 nan 8.380 nan 0.000 0.424 104 M N 0.455 120.071 119.600 0.026 0.000 2.254 104 M HA 0.049 4.527 4.480 -0.003 0.000 0.265 104 M C 1.672 178.002 176.300 0.050 0.000 1.066 104 M CA 1.037 56.354 55.300 0.027 0.000 1.123 104 M CB -0.721 31.877 32.600 -0.003 0.000 1.388 104 M HN 0.323 nan 8.290 nan 0.000 0.425 105 N N -0.847 117.883 118.700 0.049 0.000 2.069 105 N HA -0.243 4.496 4.740 -0.003 0.000 0.191 105 N C 1.742 177.365 175.510 0.189 0.000 1.031 105 N CA 1.607 54.708 53.050 0.084 0.000 0.852 105 N CB -0.037 38.500 38.487 0.084 0.000 1.018 105 N HN 0.236 nan 8.380 nan 0.000 0.423 106 M N 1.484 121.230 119.600 0.244 0.000 2.117 106 M HA -0.083 4.395 4.480 -0.003 0.000 0.262 106 M C 1.456 177.848 176.300 0.153 0.000 1.065 106 M CA 1.492 56.957 55.300 0.275 0.000 1.114 106 M CB -0.558 32.138 32.600 0.160 0.000 1.361 106 M HN 0.154 nan 8.290 nan 0.000 0.408 107 N N 0.395 119.158 118.700 0.104 0.000 2.104 107 N HA -0.171 4.567 4.740 -0.003 0.000 0.190 107 N C 1.668 177.221 175.510 0.071 0.000 1.024 107 N CA 1.850 54.947 53.050 0.078 0.000 0.853 107 N CB -0.415 38.112 38.487 0.068 0.000 1.008 107 N HN 0.587 nan 8.380 nan 0.000 0.424 108 E N 0.247 120.492 120.200 0.075 0.000 2.072 108 E HA -0.058 4.290 4.350 -0.003 0.000 0.191 108 E C 2.028 178.666 176.600 0.063 0.000 0.985 108 E CA 0.678 57.119 56.400 0.069 0.000 0.801 108 E CB 0.047 29.804 29.700 0.095 0.000 0.750 108 E HN 0.050 nan 8.360 nan 0.000 0.452 109 V N 1.532 121.482 119.914 0.060 0.000 2.343 109 V HA -0.249 3.869 4.120 -0.003 0.000 0.247 109 V C 2.228 178.276 176.094 -0.076 0.000 1.051 109 V CA 1.459 63.752 62.300 -0.010 0.000 1.036 109 V CB -0.368 31.384 31.823 -0.117 0.000 0.654 109 V HN 0.247 nan 8.190 nan 0.000 0.451 110 I N 0.471 121.026 120.570 -0.026 0.000 2.142 110 I HA -0.256 3.912 4.170 -0.003 0.000 0.240 110 I C 2.707 178.802 176.117 -0.037 0.000 1.078 110 I CA 1.610 62.879 61.300 -0.051 0.000 1.343 110 I CB -0.667 37.332 38.000 -0.002 0.000 1.046 110 I HN 0.283 nan 8.210 nan 0.000 0.405 111 A N -0.235 122.589 122.820 0.007 0.000 1.908 111 A HA -0.279 4.039 4.320 -0.003 0.000 0.218 111 A C 2.498 180.091 177.584 0.016 0.000 1.181 111 A CA 2.443 54.492 52.037 0.020 0.000 0.627 111 A CB -0.893 18.129 19.000 0.037 0.000 0.818 111 A HN 0.429 nan 8.150 nan 0.000 0.445 112 S N -0.570 115.148 115.700 0.030 0.000 2.368 112 S HA -0.098 4.370 4.470 -0.003 0.000 0.224 112 S C 1.904 176.585 174.600 0.135 0.000 1.029 112 S CA 1.347 59.595 58.200 0.080 0.000 0.988 112 S CB -0.517 62.758 63.200 0.125 0.000 0.838 112 S HN 0.483 nan 8.310 nan 0.000 0.462 113 I N 1.626 122.214 120.570 0.030 0.000 2.226 113 I HA -0.141 4.028 4.170 -0.003 0.000 0.245 113 I C 2.807 178.922 176.117 -0.004 0.000 1.100 113 I CA 1.125 62.384 61.300 -0.067 0.000 1.374 113 I CB -0.507 37.242 38.000 -0.419 0.000 1.057 113 I HN 0.379 nan 8.210 nan 0.000 0.413 114 A N 0.995 123.798 122.820 -0.028 0.000 1.902 114 A HA -0.201 4.117 4.320 -0.003 0.000 0.217 114 A C 2.067 179.645 177.584 -0.010 0.000 1.181 114 A CA 1.878 53.899 52.037 -0.027 0.000 0.623 114 A CB -0.640 18.333 19.000 -0.046 0.000 0.818 114 A HN 0.394 nan 8.150 nan 0.000 0.443 115 N N -0.214 118.489 118.700 0.005 0.000 2.166 115 N HA -0.155 4.583 4.740 -0.003 0.000 0.186 115 N C 1.695 177.224 175.510 0.032 0.000 1.019 115 N CA 1.429 54.485 53.050 0.009 0.000 0.856 115 N CB -0.438 38.062 38.487 0.021 0.000 0.993 115 N HN 0.755 nan 8.380 nan 0.000 0.426 116 E N 0.986 121.224 120.200 0.064 0.000 2.058 116 E HA -0.207 4.142 4.350 -0.003 0.000 0.194 116 E C 1.734 178.373 176.600 0.065 0.000 0.997 116 E CA 0.975 57.424 56.400 0.081 0.000 0.801 116 E CB 0.040 29.842 29.700 0.171 0.000 0.746 116 E HN 0.357 nan 8.360 nan 0.000 0.450 117 E N 0.311 120.545 120.200 0.057 0.000 2.077 117 E HA -0.195 4.153 4.350 -0.003 0.000 0.193 117 E C 2.254 178.867 176.600 0.021 0.000 0.989 117 E CA 0.932 57.355 56.400 0.038 0.000 0.800 117 E CB -0.022 29.692 29.700 0.022 0.000 0.746 117 E HN 0.344 nan 8.360 nan 0.000 0.452 118 L N -0.038 121.189 121.223 0.007 0.000 2.131 118 L HA -0.072 4.266 4.340 -0.003 0.000 0.206 118 L C 2.710 179.589 176.870 0.015 0.000 1.087 118 L CA 1.624 56.462 54.840 -0.002 0.000 0.767 118 L CB -0.132 41.905 42.059 -0.037 0.000 0.917 118 L HN 0.283 nan 8.230 nan 0.000 0.441 119 T N -5.540 109.029 114.554 0.025 0.000 2.978 119 T HA 0.303 4.651 4.350 -0.003 0.000 0.248 119 T C 1.415 176.137 174.700 0.036 0.000 1.018 119 T CA 0.650 62.774 62.100 0.040 0.000 1.026 119 T CB 1.166 70.069 68.868 0.058 0.000 1.032 119 T HN 0.363 nan 8.240 nan 0.000 0.485 120 G N 0.883 109.703 108.800 0.034 0.000 2.254 120 G HA2 0.120 4.079 3.960 -0.003 0.000 0.225 120 G HA3 0.120 4.079 3.960 -0.003 0.000 0.225 120 G C 0.224 175.136 174.900 0.021 0.000 1.003 120 G CA 0.295 45.413 45.100 0.030 0.000 0.622 120 G HN 1.085 nan 8.290 nan 0.000 0.507 121 K N 1.167 121.578 120.400 0.018 0.000 2.292 121 K HA 0.777 5.095 4.320 -0.003 0.000 0.257 121 K C 0.324 176.920 176.600 -0.007 0.000 0.940 121 K CA 0.087 56.372 56.287 -0.004 0.000 0.811 121 K CB 0.811 33.310 32.500 -0.001 0.000 1.120 121 K HN 1.114 nan 8.250 nan 0.000 0.428 122 K N 0.528 120.895 120.400 -0.055 0.000 2.120 122 K HA 0.735 5.053 4.320 -0.003 0.000 0.245 122 K C 0.641 177.195 176.600 -0.075 0.000 1.024 122 K CA 0.372 56.615 56.287 -0.074 0.000 0.906 122 K CB 0.922 33.255 32.500 -0.278 0.000 1.051 122 K HN 1.493 nan 8.250 nan 0.000 0.491 123 G N -0.684 108.087 108.800 -0.048 0.000 2.685 123 G HA2 0.270 4.228 3.960 -0.003 0.000 0.387 123 G HA3 0.270 4.228 3.960 -0.003 0.000 0.387 123 G C 0.324 175.222 174.900 -0.003 0.000 1.324 123 G CA -0.272 44.805 45.100 -0.038 0.000 0.878 123 G HN 1.656 nan 8.290 nan 0.000 0.527 124 G N -1.004 107.793 108.800 -0.005 0.000 2.698 124 G HA2 0.123 4.082 3.960 -0.003 0.000 0.233 124 G HA3 0.123 4.082 3.960 -0.003 0.000 0.233 124 G C 0.264 175.155 174.900 -0.016 0.000 1.352 124 G CA 0.839 45.941 45.100 0.002 0.000 0.879 124 G HN 1.658 nan 8.290 nan 0.000 0.567 125 K N -0.947 119.450 120.400 -0.006 0.000 2.592 125 K HA 0.427 4.745 4.320 -0.003 0.000 0.203 125 K C -0.568 176.136 176.600 0.173 0.000 1.070 125 K CA -0.065 56.177 56.287 -0.075 0.000 1.062 125 K CB 1.086 33.330 32.500 -0.427 0.000 0.814 125 K HN 0.361 nan 8.250 nan 0.000 0.502 126 F N 1.000 120.975 119.950 0.041 0.000 2.581 126 F HA 0.324 4.849 4.527 -0.003 0.000 0.311 126 F C -2.327 173.509 175.800 0.060 0.000 1.113 126 F CA -2.370 55.681 58.000 0.084 0.000 0.935 126 F CB 2.093 41.138 39.000 0.075 0.000 1.232 126 F HN -0.185 nan 8.300 nan 0.000 0.445 127 P HA -0.003 nan 4.420 nan 0.000 0.226 127 P C -0.423 176.687 177.300 -0.316 0.000 1.153 127 P CA 0.915 63.396 63.100 -1.031 0.000 0.777 127 P CB 0.099 31.348 31.700 -0.752 0.000 0.794 128 V N 1.199 121.057 119.914 -0.094 0.000 2.370 128 V HA 0.202 4.320 4.120 -0.003 0.000 0.279 128 V C 0.068 176.305 176.094 0.238 0.000 1.029 128 V CA -0.720 61.633 62.300 0.089 0.000 0.870 128 V CB 0.845 32.667 31.823 -0.001 0.000 0.984 128 V HN 0.157 nan 8.190 nan 0.000 0.451 129 H N 7.360 126.656 119.070 0.378 0.000 2.504 129 H HA 0.345 4.899 4.556 -0.003 0.000 0.322 129 H C -2.075 173.299 175.328 0.077 0.000 1.055 129 H CA -2.078 54.051 56.048 0.135 0.000 1.231 129 H CB 2.651 32.372 29.762 -0.068 0.000 1.417 129 H HN 0.326 nan 8.280 nan 0.000 0.472 130 P HA -0.165 nan 4.420 nan 0.000 0.215 130 P C 1.066 178.471 177.300 0.174 0.000 1.157 130 P CA 1.461 64.628 63.100 0.111 0.000 0.874 130 P CB 0.581 32.299 31.700 0.030 0.000 0.790 131 N N -1.576 117.304 118.700 0.300 0.000 2.305 131 N HA -0.081 4.657 4.740 -0.003 0.000 0.179 131 N C 1.208 176.730 175.510 0.019 0.000 1.019 131 N CA 1.050 54.188 53.050 0.147 0.000 0.869 131 N CB -0.390 38.178 38.487 0.135 0.000 1.000 131 N HN -0.121 nan 8.380 nan 0.000 0.431 132 D N -1.514 118.819 120.400 -0.110 0.000 2.234 132 D HA -0.008 4.630 4.640 -0.003 0.000 0.205 132 D C 1.025 177.152 176.300 -0.290 0.000 0.962 132 D CA 1.055 54.831 54.000 -0.373 0.000 0.855 132 D CB 0.071 40.405 40.800 -0.776 0.000 0.951 132 D HN 0.540 nan 8.370 nan 0.000 0.500 133 H N -1.179 117.927 119.070 0.060 0.000 2.338 133 H HA 0.163 4.717 4.556 -0.003 0.000 0.291 133 H C 2.056 177.415 175.328 0.051 0.000 0.989 133 H CA 0.096 56.176 56.048 0.054 0.000 1.281 133 H CB 0.474 30.275 29.762 0.065 0.000 1.484 133 H HN -0.167 nan 8.280 nan 0.000 0.576 134 V N 1.075 121.103 119.914 0.190 0.000 2.548 134 V HA -0.149 3.970 4.120 -0.003 0.000 0.249 134 V C 1.233 177.376 176.094 0.081 0.000 1.055 134 V CA 1.690 64.060 62.300 0.118 0.000 1.065 134 V CB -0.299 31.582 31.823 0.097 0.000 0.681 134 V HN 0.370 nan 8.190 nan 0.000 0.462 135 N N 0.040 118.778 118.700 0.063 0.000 2.251 135 N HA 0.076 4.815 4.740 -0.003 0.000 0.217 135 N C 0.489 175.986 175.510 -0.022 0.000 1.124 135 N CA -0.072 52.991 53.050 0.021 0.000 0.843 135 N CB -0.064 38.435 38.487 0.020 0.000 1.024 135 N HN 0.416 nan 8.380 nan 0.000 0.501 136 K N -0.244 120.150 120.400 -0.010 0.000 2.451 136 K HA 0.195 4.513 4.320 -0.003 0.000 0.280 136 K C 0.806 177.313 176.600 -0.156 0.000 1.020 136 K CA 0.986 57.237 56.287 -0.061 0.000 1.008 136 K CB 0.011 32.507 32.500 -0.007 0.000 0.917 136 K HN 0.235 nan 8.250 nan 0.000 0.478 137 G N 2.830 111.498 108.800 -0.221 0.000 2.179 137 G HA2 -0.300 3.659 3.960 -0.003 0.000 0.257 137 G HA3 -0.300 3.659 3.960 -0.003 0.000 0.257 137 G C -0.442 174.233 174.900 -0.375 0.000 1.010 137 G CA 0.573 45.448 45.100 -0.375 0.000 0.736 137 G HN 0.625 nan 8.290 nan 0.000 0.513 138 Q N -0.765 118.902 119.800 -0.222 0.000 2.413 138 Q HA 0.733 5.072 4.340 -0.003 0.000 0.276 138 Q C -0.310 175.620 176.000 -0.116 0.000 1.099 138 Q CA -0.426 55.274 55.803 -0.171 0.000 0.814 138 Q CB 2.264 30.934 28.738 -0.113 0.000 1.379 138 Q HN 0.257 nan 8.270 nan 0.000 0.436 139 S N -0.551 115.090 115.700 -0.099 0.000 2.638 139 S HA 0.316 4.784 4.470 -0.003 0.000 0.302 139 S C 0.545 175.122 174.600 -0.038 0.000 1.096 139 S CA -0.410 57.752 58.200 -0.064 0.000 0.953 139 S CB 1.743 64.905 63.200 -0.064 0.000 1.107 139 S HN 0.630 nan 8.310 nan 0.000 0.503 140 S N 1.842 117.530 115.700 -0.020 0.000 2.453 140 S HA -0.055 4.414 4.470 -0.003 0.000 0.231 140 S C 1.353 175.970 174.600 0.029 0.000 1.005 140 S CA 1.277 59.484 58.200 0.012 0.000 0.949 140 S CB -0.649 62.538 63.200 -0.021 0.000 0.774 140 S HN 0.704 nan 8.310 nan 0.000 0.510 141 N N 2.223 120.920 118.700 -0.004 0.000 2.188 141 N HA -0.082 4.657 4.740 -0.003 0.000 0.184 141 N C 1.345 176.856 175.510 0.001 0.000 1.018 141 N CA 1.624 54.675 53.050 0.002 0.000 0.858 141 N CB -0.386 38.091 38.487 -0.016 0.000 0.989 141 N HN 0.753 nan 8.380 nan 0.000 0.426 142 D N -1.010 119.370 120.400 -0.034 0.000 2.324 142 D HA 0.133 4.771 4.640 -0.003 0.000 0.212 142 D C 1.425 177.686 176.300 -0.065 0.000 0.984 142 D CA 0.391 54.353 54.000 -0.064 0.000 0.885 142 D CB -0.466 40.270 40.800 -0.108 0.000 0.996 142 D HN -0.093 nan 8.370 nan 0.000 0.505 143 S N -0.064 115.608 115.700 -0.046 0.000 2.368 143 S HA -0.014 4.454 4.470 -0.003 0.000 0.224 143 S C 1.497 176.093 174.600 -0.007 0.000 1.029 143 S CA 0.493 58.663 58.200 -0.049 0.000 0.988 143 S CB -0.535 62.648 63.200 -0.028 0.000 0.838 143 S HN 0.256 nan 8.310 nan 0.000 0.462 144 F N 2.901 122.808 119.950 -0.072 0.000 2.113 144 F HA 0.015 4.540 4.527 -0.003 0.000 0.297 144 F C -1.174 174.585 175.800 -0.068 0.000 1.103 144 F CA 0.782 58.742 58.000 -0.067 0.000 1.248 144 F CB -1.093 37.870 39.000 -0.063 0.000 0.999 144 F HN 0.167 nan 8.300 nan 0.000 0.475 145 P HA -0.131 nan 4.420 nan 0.000 0.218 145 P C 1.625 178.803 177.300 -0.204 0.000 1.148 145 P CA 2.123 65.214 63.100 -0.015 0.000 0.822 145 P CB -0.241 31.497 31.700 0.064 0.000 0.784 146 T N -0.589 113.877 114.554 -0.148 0.000 2.708 146 T HA -0.136 4.213 4.350 -0.003 0.000 0.266 146 T C 1.893 176.518 174.700 -0.125 0.000 1.037 146 T CA 1.698 63.731 62.100 -0.111 0.000 1.146 146 T CB -0.909 67.914 68.868 -0.075 0.000 0.865 146 T HN 0.048 nan 8.240 nan 0.000 0.435 147 A N 1.279 123.975 122.820 -0.206 0.000 1.902 147 A HA -0.061 4.257 4.320 -0.003 0.000 0.217 147 A C 2.324 179.740 177.584 -0.279 0.000 1.181 147 A CA 1.544 53.420 52.037 -0.268 0.000 0.623 147 A CB -0.703 18.056 19.000 -0.401 0.000 0.818 147 A HN 0.469 nan 8.150 nan 0.000 0.443 148 M N -1.433 117.961 119.600 -0.343 0.000 2.108 148 M HA -0.200 4.278 4.480 -0.003 0.000 0.261 148 M C 2.099 178.388 176.300 -0.018 0.000 1.066 148 M CA 1.844 57.005 55.300 -0.233 0.000 1.107 148 M CB -0.603 31.862 32.600 -0.226 0.000 1.356 148 M HN 0.578 nan 8.290 nan 0.000 0.406 149 H N -0.498 118.505 119.070 -0.112 0.000 2.403 149 H HA -0.001 4.553 4.556 -0.003 0.000 0.298 149 H C 2.189 177.534 175.328 0.028 0.000 1.059 149 H CA 1.021 57.042 56.048 -0.044 0.000 1.363 149 H CB 0.187 29.978 29.762 0.049 0.000 1.410 149 H HN 0.325 nan 8.280 nan 0.000 0.528 150 I N 0.823 121.458 120.570 0.108 0.000 2.179 150 I HA -0.261 3.907 4.170 -0.003 0.000 0.242 150 I C 2.817 178.975 176.117 0.067 0.000 1.088 150 I CA 0.940 62.269 61.300 0.049 0.000 1.357 150 I CB -0.255 37.638 38.000 -0.179 0.000 1.051 150 I HN 0.256 nan 8.210 nan 0.000 0.409 151 A N 0.305 123.107 122.820 -0.029 0.000 1.902 151 A HA -0.192 4.127 4.320 -0.003 0.000 0.217 151 A C 2.369 179.915 177.584 -0.064 0.000 1.181 151 A CA 2.379 54.384 52.037 -0.054 0.000 0.623 151 A CB -1.049 17.886 19.000 -0.109 0.000 0.818 151 A HN 0.390 nan 8.150 nan 0.000 0.443 152 T N -0.354 114.131 114.554 -0.116 0.000 2.746 152 T HA -0.108 4.241 4.350 -0.003 0.000 0.267 152 T C 1.888 176.450 174.700 -0.230 0.000 1.039 152 T CA 1.573 63.523 62.100 -0.249 0.000 1.142 152 T CB -0.407 68.182 68.868 -0.465 0.000 0.866 152 T HN 0.161 nan 8.240 nan 0.000 0.444 153 V N 1.569 121.400 119.914 -0.138 0.000 2.270 153 V HA -0.106 4.012 4.120 -0.003 0.000 0.245 153 V C 2.542 178.643 176.094 0.011 0.000 1.043 153 V CA 1.423 63.665 62.300 -0.096 0.000 1.014 153 V CB -0.747 31.070 31.823 -0.010 0.000 0.645 153 V HN 0.423 nan 8.190 nan 0.000 0.447 154 L N 0.143 121.414 121.223 0.079 0.000 2.013 154 L HA -0.246 4.092 4.340 -0.003 0.000 0.212 154 L C 2.747 179.637 176.870 0.033 0.000 1.073 154 L CA 1.956 56.839 54.840 0.073 0.000 0.753 154 L CB -0.875 41.230 42.059 0.077 0.000 0.890 154 L HN 0.400 nan 8.230 nan 0.000 0.432 155 A N -0.712 122.113 122.820 0.007 0.000 1.898 155 A HA -0.181 4.137 4.320 -0.003 0.000 0.216 155 A C 2.330 179.931 177.584 0.028 0.000 1.181 155 A CA 2.224 54.266 52.037 0.009 0.000 0.620 155 A CB -0.845 18.150 19.000 -0.008 0.000 0.819 155 A HN 0.410 nan 8.150 nan 0.000 0.442 156 T N -0.428 114.143 114.554 0.028 0.000 2.746 156 T HA -0.107 4.241 4.350 -0.003 0.000 0.267 156 T C 2.019 176.754 174.700 0.059 0.000 1.039 156 T CA 1.899 64.046 62.100 0.079 0.000 1.142 156 T CB -0.135 68.808 68.868 0.125 0.000 0.866 156 T HN 0.399 nan 8.240 nan 0.000 0.444 157 K N 0.749 121.174 120.400 0.041 0.000 2.167 157 K HA 0.121 4.439 4.320 -0.003 0.000 0.203 157 K C 2.412 179.033 176.600 0.036 0.000 1.052 157 K CA 0.877 57.188 56.287 0.041 0.000 0.956 157 K CB 0.066 32.592 32.500 0.044 0.000 0.735 157 K HN 0.354 nan 8.250 nan 0.000 0.451 158 Q N -0.956 118.864 119.800 0.034 0.000 2.339 158 Q HA 0.037 4.375 4.340 -0.003 0.000 0.205 158 Q C 1.543 177.560 176.000 0.029 0.000 0.925 158 Q CA 0.741 56.561 55.803 0.028 0.000 0.898 158 Q CB 0.514 29.268 28.738 0.027 0.000 1.013 158 Q HN 0.289 nan 8.270 nan 0.000 0.504 159 Q N -0.663 119.156 119.800 0.032 0.000 2.581 159 Q HA 0.060 4.398 4.340 -0.003 0.000 0.222 159 Q C 1.655 177.677 176.000 0.036 0.000 0.904 159 Q CA 0.091 55.913 55.803 0.032 0.000 0.923 159 Q CB 0.154 28.909 28.738 0.028 0.000 1.117 159 Q HN 0.120 nan 8.270 nan 0.000 0.618 160 L N 1.102 122.351 121.223 0.043 0.000 2.049 160 L HA 0.029 4.368 4.340 -0.003 0.000 0.203 160 L C 1.985 178.878 176.870 0.038 0.000 1.074 160 L CA 1.500 56.365 54.840 0.042 0.000 0.749 160 L CB -0.303 41.791 42.059 0.058 0.000 0.907 160 L HN 0.191 nan 8.230 nan 0.000 0.439 161 I N 0.041 120.636 120.570 0.042 0.000 2.208 161 I HA -0.216 3.952 4.170 -0.003 0.000 0.245 161 I C -0.408 175.730 176.117 0.035 0.000 1.097 161 I CA 1.242 62.564 61.300 0.036 0.000 1.363 161 I CB -1.432 36.591 38.000 0.038 0.000 1.051 161 I HN 0.265 nan 8.210 nan 0.000 0.413 162 P HA -0.153 nan 4.420 nan 0.000 0.216 162 P C 1.481 178.809 177.300 0.045 0.000 1.153 162 P CA 1.747 64.869 63.100 0.036 0.000 0.848 162 P CB -0.002 31.718 31.700 0.032 0.000 0.787 163 A N -0.593 122.254 122.820 0.045 0.000 1.898 163 A HA -0.143 4.175 4.320 -0.003 0.000 0.216 163 A C 2.208 179.830 177.584 0.063 0.000 1.181 163 A CA 1.355 53.424 52.037 0.054 0.000 0.620 163 A CB -1.635 17.393 19.000 0.047 0.000 0.819 163 A HN 0.092 nan 8.150 nan 0.000 0.442 164 L N -0.234 121.019 121.223 0.050 0.000 2.046 164 L HA -0.197 4.141 4.340 -0.003 0.000 0.208 164 L C 2.337 179.243 176.870 0.060 0.000 1.077 164 L CA 1.186 56.057 54.840 0.051 0.000 0.747 164 L CB -0.661 41.419 42.059 0.033 0.000 0.896 164 L HN 0.411 nan 8.230 nan 0.000 0.432 165 N N 0.216 118.947 118.700 0.052 0.000 2.166 165 N HA -0.193 4.545 4.740 -0.003 0.000 0.186 165 N C 1.663 177.211 175.510 0.063 0.000 1.019 165 N CA 1.285 54.363 53.050 0.046 0.000 0.856 165 N CB -0.343 38.163 38.487 0.031 0.000 0.993 165 N HN 0.322 nan 8.380 nan 0.000 0.426 166 N N 1.248 120.001 118.700 0.088 0.000 2.084 166 N HA -0.120 4.619 4.740 -0.003 0.000 0.190 166 N C 1.723 177.362 175.510 0.215 0.000 1.030 166 N CA 0.685 53.826 53.050 0.151 0.000 0.849 166 N CB -0.417 38.153 38.487 0.138 0.000 1.012 166 N HN 0.101 nan 8.380 nan 0.000 0.423 167 L N 0.075 121.397 121.223 0.166 0.000 2.046 167 L HA -0.025 4.313 4.340 -0.003 0.000 0.208 167 L C 2.088 179.059 176.870 0.169 0.000 1.077 167 L CA 1.317 56.268 54.840 0.185 0.000 0.747 167 L CB -1.008 41.151 42.059 0.167 0.000 0.896 167 L HN 0.317 nan 8.230 nan 0.000 0.432 168 L N -0.857 120.434 121.223 0.114 0.000 1.989 168 L HA -0.214 4.124 4.340 -0.003 0.000 0.211 168 L C 2.372 179.271 176.870 0.048 0.000 1.071 168 L CA 2.571 57.459 54.840 0.079 0.000 0.749 168 L CB -1.263 40.826 42.059 0.049 0.000 0.890 168 L HN 0.344 nan 8.230 nan 0.000 0.431 169 T N -1.372 113.189 114.554 0.011 0.000 2.720 169 T HA -0.213 4.135 4.350 -0.003 0.000 0.268 169 T C 1.694 176.282 174.700 -0.187 0.000 1.037 169 T CA 2.027 64.059 62.100 -0.114 0.000 1.144 169 T CB -0.422 68.331 68.868 -0.192 0.000 0.864 169 T HN 0.367 nan 8.240 nan 0.000 0.444 170 Y N 0.761 121.051 120.300 -0.016 0.000 2.337 170 Y HA 0.188 4.736 4.550 -0.003 0.000 0.293 170 Y C 2.135 178.015 175.900 -0.034 0.000 1.123 170 Y CA 0.313 58.389 58.100 -0.040 0.000 1.201 170 Y CB -0.370 38.068 38.460 -0.038 0.000 1.011 170 Y HN 0.133 nan 8.280 nan 0.000 0.545 171 L N -0.470 120.855 121.223 0.171 0.000 2.017 171 L HA -0.293 4.045 4.340 -0.003 0.000 0.208 171 L C 2.309 179.209 176.870 0.050 0.000 1.073 171 L CA 1.576 56.528 54.840 0.187 0.000 0.745 171 L CB -0.587 41.631 42.059 0.264 0.000 0.894 171 L HN 0.284 nan 8.230 nan 0.000 0.432 172 Q N -0.244 119.555 119.800 -0.002 0.000 2.020 172 Q HA -0.212 4.127 4.340 -0.003 0.000 0.202 172 Q C 1.901 177.807 176.000 -0.157 0.000 0.982 172 Q CA 1.727 57.489 55.803 -0.068 0.000 0.838 172 Q CB -0.093 28.607 28.738 -0.063 0.000 0.899 172 Q HN 0.443 nan 8.270 nan 0.000 0.423 173 D N 0.389 120.679 120.400 -0.182 0.000 2.097 173 D HA -0.133 4.505 4.640 -0.003 0.000 0.195 173 D C 1.784 177.902 176.300 -0.304 0.000 0.989 173 D CA 1.018 54.883 54.000 -0.226 0.000 0.827 173 D CB -0.056 40.587 40.800 -0.260 0.000 0.966 173 D HN 0.013 nan 8.370 nan 0.000 0.456 174 K N 0.540 120.740 120.400 -0.333 0.000 2.147 174 K HA -0.041 4.277 4.320 -0.003 0.000 0.205 174 K C 2.005 177.804 176.600 -1.334 0.000 1.049 174 K CA 0.968 56.879 56.287 -0.627 0.000 0.936 174 K CB -0.409 31.804 32.500 -0.479 0.000 0.722 174 K HN 0.240 nan 8.250 nan 0.000 0.446 175 S N -0.062 115.041 115.700 -0.994 0.000 2.556 175 S HA 0.069 4.537 4.470 -0.003 0.000 0.216 175 S C 1.703 176.013 174.600 -0.483 0.000 0.970 175 S CA 0.043 57.664 58.200 -0.965 0.000 0.912 175 S CB 0.454 63.443 63.200 -0.353 0.000 0.790 175 S HN 0.053 nan 8.310 nan 0.000 0.504 176 K N 2.316 122.474 120.400 -0.403 0.000 2.059 176 K HA -0.126 4.192 4.320 -0.003 0.000 0.212 176 K C 0.631 177.146 176.600 -0.141 0.000 1.050 176 K CA 2.127 58.287 56.287 -0.212 0.000 0.927 176 K CB -0.287 32.102 32.500 -0.185 0.000 0.714 176 K HN 0.325 nan 8.250 nan 0.000 0.447 177 D N -1.255 119.040 120.400 -0.175 0.000 2.427 177 D HA 0.013 4.652 4.640 -0.003 0.000 0.224 177 D C 0.087 176.479 176.300 0.152 0.000 1.157 177 D CA 0.025 54.011 54.000 -0.023 0.000 0.828 177 D CB 0.031 40.821 40.800 -0.017 0.000 0.974 177 D HN 0.308 nan 8.370 nan 0.000 0.498 178 W N 1.893 123.158 121.300 -0.059 0.000 3.405 178 W HA 0.044 4.702 4.660 -0.003 0.000 0.300 178 W C 1.225 177.722 176.519 -0.036 0.000 1.286 178 W CA -0.498 56.809 57.345 -0.064 0.000 1.762 178 W CB -0.266 29.123 29.460 -0.118 0.000 1.087 178 W HN 0.083 nan 8.180 nan 0.000 0.703 179 D N -0.446 120.053 120.400 0.164 0.000 2.264 179 D HA -0.127 4.512 4.640 -0.003 0.000 0.208 179 D C 1.503 177.846 176.300 0.072 0.000 0.966 179 D CA 0.905 54.962 54.000 0.095 0.000 0.864 179 D CB -0.662 40.171 40.800 0.055 0.000 0.933 179 D HN -0.034 nan 8.370 nan 0.000 0.499 180 K N -0.197 120.249 120.400 0.076 0.000 2.393 180 K HA 0.275 4.594 4.320 -0.003 0.000 0.193 180 K C 0.954 177.576 176.600 0.036 0.000 1.026 180 K CA -0.220 56.096 56.287 0.049 0.000 1.064 180 K CB -0.031 32.497 32.500 0.046 0.000 0.833 180 K HN 0.374 nan 8.250 nan 0.000 0.521 181 I N 2.665 123.257 120.570 0.036 0.000 2.322 181 I HA 0.216 4.385 4.170 -0.003 0.000 0.292 181 I C -0.379 175.735 176.117 -0.005 0.000 1.060 181 I CA -0.405 60.886 61.300 -0.014 0.000 1.309 181 I CB 0.612 38.552 38.000 -0.099 0.000 1.415 181 I HN 0.000 nan 8.210 nan 0.000 0.492 182 I N 7.692 128.262 120.570 -0.001 0.000 2.306 182 I HA 0.248 4.416 4.170 -0.003 0.000 0.288 182 I C 0.328 176.448 176.117 0.005 0.000 1.036 182 I CA -0.525 60.780 61.300 0.009 0.000 1.221 182 I CB 0.505 38.515 38.000 0.018 0.000 1.385 182 I HN 0.611 nan 8.210 nan 0.000 0.472 183 K N 6.268 126.671 120.400 0.005 0.000 2.245 183 K HA 0.670 4.989 4.320 -0.003 0.000 0.234 183 K C -0.466 176.145 176.600 0.018 0.000 1.021 183 K CA -0.830 55.460 56.287 0.006 0.000 0.898 183 K CB 2.317 34.817 32.500 0.001 0.000 1.163 183 K HN 0.369 nan 8.250 nan 0.000 0.459 184 I N 1.513 122.096 120.570 0.021 0.000 2.396 184 I HA 0.246 4.414 4.170 -0.003 0.000 0.292 184 I C 0.076 176.209 176.117 0.026 0.000 0.999 184 I CA -0.223 61.092 61.300 0.025 0.000 1.310 184 I CB 1.181 39.198 38.000 0.028 0.000 1.404 184 I HN 0.937 nan 8.210 nan 0.000 0.496 185 G N 6.900 115.716 108.800 0.025 0.000 2.467 185 G HA2 0.364 4.322 3.960 -0.003 0.000 0.257 185 G HA3 0.364 4.322 3.960 -0.003 0.000 0.257 185 G C -0.492 174.428 174.900 0.034 0.000 1.227 185 G CA -0.531 44.585 45.100 0.026 0.000 0.835 185 G HN 0.675 nan 8.290 nan 0.000 0.556 186 R N 0.434 120.956 120.500 0.036 0.000 2.476 186 R HA 0.493 4.831 4.340 -0.003 0.000 0.305 186 R C -0.588 175.743 176.300 0.051 0.000 0.965 186 R CA -0.592 55.535 56.100 0.045 0.000 0.867 186 R CB 1.971 32.296 30.300 0.041 0.000 1.176 186 R HN 0.682 nan 8.270 nan 0.000 0.447 187 T N -0.990 113.616 114.554 0.086 0.000 2.824 187 T HA 0.276 4.624 4.350 -0.003 0.000 0.282 187 T C 0.314 175.161 174.700 0.245 0.000 0.993 187 T CA -0.750 61.422 62.100 0.119 0.000 0.967 187 T CB 0.937 69.907 68.868 0.170 0.000 0.960 187 T HN 0.865 nan 8.240 nan 0.000 0.441 188 H N 1.895 120.971 119.070 0.010 0.000 2.958 188 H HA -0.150 4.404 4.556 -0.003 0.000 0.274 188 H C 0.754 176.089 175.328 0.011 0.000 1.184 188 H CA 0.582 56.636 56.048 0.010 0.000 1.143 188 H CB -1.544 28.224 29.762 0.010 0.000 1.297 188 H HN 0.839 nan 8.280 nan 0.000 0.356 189 L N -1.815 119.463 121.223 0.092 0.000 4.367 189 L HA -0.297 4.041 4.340 -0.003 0.000 0.424 189 L C 0.444 177.356 176.870 0.069 0.000 1.152 189 L CA 1.152 56.031 54.840 0.065 0.000 0.974 189 L CB -0.828 41.259 42.059 0.047 0.000 2.012 189 L HN 0.333 nan 8.230 nan 0.000 0.922 190 Q N 0.383 120.238 119.800 0.091 0.000 2.226 190 Q HA 0.337 4.675 4.340 -0.003 0.000 0.256 190 Q C -0.134 175.898 176.000 0.055 0.000 0.962 190 Q CA -0.704 55.136 55.803 0.063 0.000 0.887 190 Q CB 1.432 30.200 28.738 0.050 0.000 1.282 190 Q HN 0.029 nan 8.270 nan 0.000 0.449 191 D N 1.034 121.457 120.400 0.039 0.000 2.533 191 D HA 0.225 4.863 4.640 -0.003 0.000 0.236 191 D C -0.128 176.195 176.300 0.039 0.000 1.137 191 D CA 0.423 54.445 54.000 0.036 0.000 0.867 191 D CB 0.715 41.534 40.800 0.031 0.000 1.170 191 D HN 0.575 nan 8.370 nan 0.000 0.474 192 A N 2.104 124.947 122.820 0.039 0.000 3.827 192 A HA 0.755 5.073 4.320 -0.003 0.000 0.199 192 A C 0.161 177.763 177.584 0.030 0.000 0.867 192 A CA -0.333 51.726 52.037 0.037 0.000 0.776 192 A CB 0.340 19.367 19.000 0.045 0.000 1.446 192 A HN 0.508 nan 8.150 nan 0.000 0.768 193 T N -1.071 113.497 114.554 0.024 0.000 2.936 193 T HA 0.706 5.054 4.350 -0.003 0.000 0.282 193 T C -2.875 171.833 174.700 0.014 0.000 1.003 193 T CA -1.816 60.293 62.100 0.014 0.000 1.005 193 T CB 1.029 69.900 68.868 0.005 0.000 1.097 193 T HN 0.320 nan 8.240 nan 0.000 0.532 194 P HA 0.557 nan 4.420 nan 0.000 0.276 194 P C -1.212 176.092 177.300 0.007 0.000 1.244 194 P CA -0.703 62.403 63.100 0.010 0.000 0.801 194 P CB 0.451 32.156 31.700 0.007 0.000 1.006 195 L N -2.254 118.976 121.223 0.012 0.000 2.479 195 L HA 0.702 5.041 4.340 -0.003 0.000 0.255 195 L C -0.151 176.732 176.870 0.022 0.000 1.026 195 L CA -1.176 53.672 54.840 0.012 0.000 0.842 195 L CB -0.176 41.888 42.059 0.009 0.000 1.444 195 L HN 0.403 nan 8.230 nan 0.000 0.409 196 T N -1.197 113.375 114.554 0.029 0.000 2.898 196 T HA 0.315 4.663 4.350 -0.003 0.000 0.301 196 T C 1.086 175.828 174.700 0.070 0.000 1.049 196 T CA -0.150 61.977 62.100 0.045 0.000 1.095 196 T CB 0.684 69.585 68.868 0.055 0.000 0.976 196 T HN 0.749 nan 8.240 nan 0.000 0.539 197 L N 1.787 123.052 121.223 0.071 0.000 2.042 197 L HA 0.012 4.350 4.340 -0.003 0.000 0.210 197 L C 2.650 179.678 176.870 0.263 0.000 1.076 197 L CA 2.020 56.927 54.840 0.111 0.000 0.749 197 L CB -0.994 41.016 42.059 -0.081 0.000 0.893 197 L HN 0.956 nan 8.230 nan 0.000 0.432 198 K N -0.981 119.568 120.400 0.249 0.000 2.032 198 K HA -0.251 4.067 4.320 -0.003 0.000 0.209 198 K C 2.118 178.822 176.600 0.172 0.000 1.048 198 K CA 1.991 58.423 56.287 0.241 0.000 0.927 198 K CB -0.194 32.401 32.500 0.158 0.000 0.712 198 K HN 0.501 nan 8.250 nan 0.000 0.441 199 Q N 0.237 120.097 119.800 0.100 0.000 2.096 199 Q HA -0.230 4.108 4.340 -0.003 0.000 0.204 199 Q C 2.104 178.094 176.000 -0.016 0.000 0.982 199 Q CA 1.946 57.769 55.803 0.034 0.000 0.850 199 Q CB -0.063 28.684 28.738 0.016 0.000 0.901 199 Q HN 0.454 nan 8.270 nan 0.000 0.422 200 E N 0.019 120.223 120.200 0.007 0.000 2.085 200 E HA -0.193 4.156 4.350 -0.003 0.000 0.194 200 E C 1.511 177.844 176.600 -0.444 0.000 0.994 200 E CA 0.949 57.264 56.400 -0.142 0.000 0.801 200 E CB -0.061 29.632 29.700 -0.012 0.000 0.743 200 E HN 0.321 nan 8.360 nan 0.000 0.453 201 F N 0.602 120.387 119.950 -0.275 0.000 2.407 201 F HA -0.143 4.383 4.527 -0.003 0.000 0.299 201 F C 2.742 178.409 175.800 -0.222 0.000 1.097 201 F CA 1.030 58.876 58.000 -0.256 0.000 1.422 201 F CB -0.025 39.069 39.000 0.156 0.000 1.067 201 F HN 0.129 nan 8.300 nan 0.000 0.539 202 S N -0.236 115.444 115.700 -0.033 0.000 2.399 202 S HA -0.127 4.341 4.470 -0.003 0.000 0.231 202 S C 2.395 176.917 174.600 -0.129 0.000 1.022 202 S CA 1.116 59.288 58.200 -0.046 0.000 0.983 202 S CB -1.311 61.870 63.200 -0.031 0.000 0.803 202 S HN 0.355 nan 8.310 nan 0.000 0.480 203 G N 0.795 109.448 108.800 -0.246 0.000 2.459 203 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.217 203 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.217 203 G C 1.239 176.062 174.900 -0.128 0.000 1.183 203 G CA 1.133 46.095 45.100 -0.230 0.000 0.776 203 G HN 0.599 nan 8.290 nan 0.000 0.552 204 Y N 0.684 120.921 120.300 -0.104 0.000 2.181 204 Y HA 0.040 4.588 4.550 -0.003 0.000 0.288 204 Y C 2.769 178.632 175.900 -0.063 0.000 1.146 204 Y CA -0.067 57.971 58.100 -0.105 0.000 1.164 204 Y CB -0.961 37.409 38.460 -0.150 0.000 0.982 204 Y HN 0.140 nan 8.280 nan 0.000 0.515 205 I N -0.325 120.312 120.570 0.111 0.000 2.163 205 I HA -0.349 3.819 4.170 -0.003 0.000 0.243 205 I C 2.166 178.261 176.117 -0.035 0.000 1.085 205 I CA 2.025 63.360 61.300 0.058 0.000 1.347 205 I CB -0.727 37.306 38.000 0.054 0.000 1.044 205 I HN 0.221 nan 8.210 nan 0.000 0.408 206 T N 0.074 114.552 114.554 -0.128 0.000 2.720 206 T HA -0.255 4.094 4.350 -0.003 0.000 0.268 206 T C 1.834 176.282 174.700 -0.419 0.000 1.037 206 T CA 1.359 63.258 62.100 -0.335 0.000 1.144 206 T CB -0.323 68.282 68.868 -0.439 0.000 0.864 206 T HN 0.431 nan 8.240 nan 0.000 0.444 207 Q N -0.051 119.620 119.800 -0.215 0.000 2.084 207 Q HA -0.066 4.272 4.340 -0.003 0.000 0.202 207 Q C 2.285 178.272 176.000 -0.023 0.000 0.978 207 Q CA 1.036 56.773 55.803 -0.109 0.000 0.844 207 Q CB -0.213 28.510 28.738 -0.025 0.000 0.898 207 Q HN 0.432 nan 8.270 nan 0.000 0.426 208 I N 0.844 121.412 120.570 -0.003 0.000 2.353 208 I HA -0.165 4.003 4.170 -0.003 0.000 0.248 208 I C 1.903 178.050 176.117 0.050 0.000 1.119 208 I CA 1.302 62.620 61.300 0.030 0.000 1.417 208 I CB -1.042 36.986 38.000 0.048 0.000 1.078 208 I HN 0.243 nan 8.210 nan 0.000 0.421 209 E N 0.055 120.281 120.200 0.044 0.000 2.077 209 E HA -0.228 4.120 4.350 -0.003 0.000 0.193 209 E C 2.164 178.899 176.600 0.225 0.000 0.989 209 E CA 1.230 57.693 56.400 0.105 0.000 0.800 209 E CB -0.153 29.604 29.700 0.094 0.000 0.746 209 E HN 0.393 nan 8.360 nan 0.000 0.452 210 Y N 0.383 120.680 120.300 -0.004 0.000 2.314 210 Y HA -0.035 4.513 4.550 -0.003 0.000 0.293 210 Y C 2.302 178.184 175.900 -0.030 0.000 1.129 210 Y CA 0.412 58.502 58.100 -0.016 0.000 1.201 210 Y CB -0.972 37.478 38.460 -0.016 0.000 0.999 210 Y HN 0.028 nan 8.280 nan 0.000 0.541 211 A N 0.298 123.195 122.820 0.129 0.000 1.883 211 A HA -0.181 4.137 4.320 -0.003 0.000 0.217 211 A C 2.380 179.970 177.584 0.010 0.000 1.186 211 A CA 1.696 53.753 52.037 0.033 0.000 0.624 211 A CB -1.148 17.857 19.000 0.008 0.000 0.822 211 A HN 0.430 nan 8.150 nan 0.000 0.444 212 L N -0.702 120.542 121.223 0.035 0.000 2.046 212 L HA -0.225 4.113 4.340 -0.003 0.000 0.208 212 L C 2.646 179.525 176.870 0.015 0.000 1.077 212 L CA 1.732 56.586 54.840 0.024 0.000 0.747 212 L CB -0.628 41.454 42.059 0.038 0.000 0.896 212 L HN 0.493 nan 8.230 nan 0.000 0.432 213 E N -0.093 120.120 120.200 0.022 0.000 2.077 213 E HA -0.214 4.135 4.350 -0.003 0.000 0.193 213 E C 2.338 178.917 176.600 -0.036 0.000 0.989 213 E CA 0.953 57.346 56.400 -0.011 0.000 0.800 213 E CB -0.074 29.600 29.700 -0.043 0.000 0.746 213 E HN 0.425 nan 8.360 nan 0.000 0.452 214 R N 0.518 120.990 120.500 -0.047 0.000 2.091 214 R HA -0.121 4.217 4.340 -0.003 0.000 0.238 214 R C 2.403 178.646 176.300 -0.095 0.000 1.136 214 R CA 1.154 57.209 56.100 -0.076 0.000 0.959 214 R CB -0.337 29.912 30.300 -0.085 0.000 0.856 214 R HN 0.179 nan 8.270 nan 0.000 0.437 215 I N 0.859 121.372 120.570 -0.096 0.000 2.208 215 I HA -0.268 3.900 4.170 -0.003 0.000 0.245 215 I C 2.249 178.360 176.117 -0.010 0.000 1.097 215 I CA 1.227 62.467 61.300 -0.099 0.000 1.363 215 I CB -0.232 37.733 38.000 -0.058 0.000 1.051 215 I HN 0.130 nan 8.210 nan 0.000 0.413 216 E N 0.706 120.910 120.200 0.006 0.000 2.077 216 E HA -0.226 4.123 4.350 -0.003 0.000 0.193 216 E C 1.789 178.413 176.600 0.040 0.000 0.989 216 E CA 1.331 57.754 56.400 0.039 0.000 0.800 216 E CB -0.394 29.326 29.700 0.033 0.000 0.746 216 E HN 0.480 nan 8.360 nan 0.000 0.452 217 D N 0.377 120.782 120.400 0.009 0.000 2.144 217 D HA -0.078 4.560 4.640 -0.003 0.000 0.200 217 D C 1.768 178.080 176.300 0.019 0.000 0.978 217 D CA 1.301 55.306 54.000 0.010 0.000 0.833 217 D CB -0.153 40.638 40.800 -0.016 0.000 0.961 217 D HN 0.153 nan 8.370 nan 0.000 0.470 218 A N 0.322 123.147 122.820 0.009 0.000 1.968 218 A HA -0.033 4.285 4.320 -0.003 0.000 0.217 218 A C 2.270 179.936 177.584 0.138 0.000 1.169 218 A CA 0.531 52.602 52.037 0.056 0.000 0.638 218 A CB -0.568 18.392 19.000 -0.066 0.000 0.812 218 A HN 0.198 nan 8.150 nan 0.000 0.446 219 L N -0.596 120.670 121.223 0.072 0.000 2.275 219 L HA -0.149 4.189 4.340 -0.003 0.000 0.215 219 L C 2.359 179.091 176.870 -0.230 0.000 1.119 219 L CA 0.914 55.651 54.840 -0.170 0.000 0.790 219 L CB -0.327 41.550 42.059 -0.304 0.000 0.919 219 L HN 0.365 nan 8.230 nan 0.000 0.443 220 K N 0.145 120.554 120.400 0.014 0.000 2.034 220 K HA -0.204 4.114 4.320 -0.003 0.000 0.214 220 K C 1.884 178.544 176.600 0.101 0.000 1.051 220 K CA 1.309 57.677 56.287 0.135 0.000 0.931 220 K CB -0.078 32.483 32.500 0.101 0.000 0.715 220 K HN 0.122 nan 8.250 nan 0.000 0.446 221 K N 0.566 120.983 120.400 0.028 0.000 2.418 221 K HA 0.018 4.336 4.320 -0.003 0.000 0.195 221 K C 1.894 178.453 176.600 -0.068 0.000 1.035 221 K CA 0.447 56.755 56.287 0.036 0.000 1.003 221 K CB 0.059 32.592 32.500 0.054 0.000 0.793 221 K HN -0.003 nan 8.250 nan 0.000 0.494 222 V N 0.367 120.112 119.914 -0.280 0.000 2.871 222 V HA -0.154 3.964 4.120 -0.003 0.000 0.256 222 V C 1.616 177.551 176.094 -0.264 0.000 1.082 222 V CA 1.052 62.979 62.300 -0.623 0.000 1.105 222 V CB -0.691 30.709 31.823 -0.706 0.000 0.713 222 V HN 0.213 nan 8.190 nan 0.000 0.473 223 Y N -0.177 120.092 120.300 -0.052 0.000 2.403 223 Y HA -0.001 4.547 4.550 -0.003 0.000 0.291 223 Y C 1.157 177.219 175.900 0.269 0.000 1.143 223 Y CA 0.220 58.330 58.100 0.016 0.000 1.257 223 Y CB -0.072 38.307 38.460 -0.135 0.000 0.984 223 Y HN 0.170 nan 8.280 nan 0.000 0.550 224 L N 1.860 123.299 121.223 0.361 0.000 2.319 224 L HA 0.239 4.577 4.340 -0.003 0.000 0.280 224 L C -0.597 176.496 176.870 0.372 0.000 1.099 224 L CA -0.153 54.882 54.840 0.325 0.000 0.828 224 L CB 0.684 42.880 42.059 0.229 0.000 1.150 224 L HN 0.055 nan 8.230 nan 0.000 0.442 225 L N 2.496 123.884 121.223 0.275 0.000 2.325 225 L HA 0.460 4.798 4.340 -0.003 0.000 0.278 225 L C 1.072 177.987 176.870 0.074 0.000 1.023 225 L CA -0.393 54.558 54.840 0.185 0.000 0.811 225 L CB 1.814 44.006 42.059 0.222 0.000 1.249 225 L HN 0.736 nan 8.230 nan 0.000 0.431 226 A N 1.602 124.410 122.820 -0.020 0.000 2.066 226 A HA -0.087 4.232 4.320 -0.003 0.000 0.218 226 A C 1.086 178.620 177.584 -0.084 0.000 1.157 226 A CA 0.441 52.441 52.037 -0.062 0.000 0.670 226 A CB -0.287 18.657 19.000 -0.093 0.000 0.804 226 A HN 0.763 nan 8.150 nan 0.000 0.453 227 Q N -0.428 119.302 119.800 -0.116 0.000 2.262 227 Q HA 0.336 4.674 4.340 -0.003 0.000 0.298 227 Q C 1.007 176.943 176.000 -0.107 0.000 1.083 227 Q CA 1.468 57.126 55.803 -0.242 0.000 0.962 227 Q CB -0.062 28.244 28.738 -0.721 0.000 1.104 227 Q HN 0.897 nan 8.270 nan 0.000 0.376 228 G N 1.953 110.705 108.800 -0.081 0.000 2.284 228 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.201 228 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.201 228 G C 0.756 175.593 174.900 -0.105 0.000 0.998 228 G CA 0.078 45.163 45.100 -0.025 0.000 0.651 228 G HN 0.887 nan 8.290 nan 0.000 0.489 229 G N 0.746 109.463 108.800 -0.138 0.000 2.534 229 G HA2 0.355 4.313 3.960 -0.003 0.000 0.217 229 G HA3 0.355 4.313 3.960 -0.003 0.000 0.217 229 G C 1.552 176.353 174.900 -0.165 0.000 1.128 229 G CA 2.850 47.833 45.100 -0.195 0.000 0.784 229 G HN 2.112 nan 8.290 nan 0.000 0.542 230 T N -1.257 113.211 114.554 -0.143 0.000 13.885 230 T HA -0.406 3.942 4.350 -0.003 0.000 0.414 230 T C 1.918 176.564 174.700 -0.090 0.000 1.445 230 T CA 2.279 64.305 62.100 -0.123 0.000 2.305 230 T CB -1.442 67.347 68.868 -0.131 0.000 2.728 230 T HN 1.289 nan 8.240 nan 0.000 0.311 231 A N 1.083 123.863 122.820 -0.067 0.000 1.855 231 A HA 0.287 4.605 4.320 -0.003 0.000 0.215 231 A C 2.820 180.395 177.584 -0.015 0.000 1.191 231 A CA 3.672 55.687 52.037 -0.037 0.000 0.613 231 A CB -0.865 18.119 19.000 -0.026 0.000 0.829 231 A HN 1.982 nan 8.150 nan 0.000 0.442 232 V N -5.470 114.445 119.914 0.001 0.000 3.645 232 V HA 0.616 4.735 4.120 -0.003 0.000 0.275 232 V C 1.263 177.399 176.094 0.070 0.000 1.356 232 V CA 0.875 63.212 62.300 0.062 0.000 1.051 232 V CB -0.181 31.706 31.823 0.108 0.000 0.828 232 V HN 1.485 nan 8.190 nan 0.000 0.441 233 G N 1.101 109.832 108.800 -0.115 0.000 2.229 233 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.189 233 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.189 233 G C 0.913 175.426 174.900 -0.644 0.000 1.000 233 G CA 0.776 45.556 45.100 -0.534 0.000 0.663 233 G HN 0.852 nan 8.290 nan 0.000 0.493 234 T N -1.156 113.313 114.554 -0.141 0.000 3.023 234 T HA 0.383 4.731 4.350 -0.003 0.000 0.266 234 T C 2.380 177.043 174.700 -0.061 0.000 1.093 234 T CA 1.765 63.873 62.100 0.014 0.000 1.129 234 T CB 0.040 68.980 68.868 0.120 0.000 0.899 234 T HN 2.177 nan 8.240 nan 0.000 0.491 235 G N 0.923 109.658 108.800 -0.109 0.000 2.136 235 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.242 235 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.242 235 G C -0.063 174.781 174.900 -0.093 0.000 0.989 235 G CA -0.097 44.939 45.100 -0.107 0.000 0.682 235 G HN 0.603 nan 8.290 nan 0.000 0.522 236 I N 0.689 121.215 120.570 -0.073 0.000 2.692 236 I HA 0.325 4.493 4.170 -0.003 0.000 0.284 236 I C 1.162 177.216 176.117 -0.104 0.000 1.159 236 I CA 0.936 62.195 61.300 -0.069 0.000 1.423 236 I CB 0.297 38.273 38.000 -0.041 0.000 1.380 236 I HN 0.395 nan 8.210 nan 0.000 0.580 237 N N 2.067 120.701 118.700 -0.111 0.000 2.741 237 N HA -0.216 4.522 4.740 -0.003 0.000 0.251 237 N C -0.573 174.802 175.510 -0.226 0.000 1.112 237 N CA 1.200 54.161 53.050 -0.147 0.000 0.750 237 N CB -0.939 37.467 38.487 -0.135 0.000 1.119 237 N HN 0.503 nan 8.380 nan 0.000 0.561 238 S N -0.430 115.134 115.700 -0.226 0.000 2.647 238 S HA 0.382 4.850 4.470 -0.003 0.000 0.300 238 S C -0.490 173.963 174.600 -0.245 0.000 1.129 238 S CA -0.899 57.109 58.200 -0.320 0.000 1.029 238 S CB 0.916 63.941 63.200 -0.291 0.000 1.007 238 S HN 0.151 nan 8.310 nan 0.000 0.484 239 K N 3.243 123.443 120.400 -0.333 0.000 2.382 239 K HA 0.218 4.536 4.320 -0.003 0.000 0.275 239 K C -0.169 176.339 176.600 -0.154 0.000 1.009 239 K CA -0.216 55.900 56.287 -0.285 0.000 0.970 239 K CB 0.339 32.517 32.500 -0.536 0.000 0.934 239 K HN 0.561 nan 8.250 nan 0.000 0.479 240 I N 1.872 122.420 120.570 -0.037 0.000 2.826 240 I HA -0.184 3.984 4.170 -0.003 0.000 0.295 240 I C 1.485 177.692 176.117 0.151 0.000 1.213 240 I CA 1.633 62.965 61.300 0.054 0.000 1.436 240 I CB -0.029 38.013 38.000 0.071 0.000 1.348 240 I HN 1.005 nan 8.210 nan 0.000 0.570 241 G N 4.714 113.620 108.800 0.177 0.000 2.234 241 G HA2 -0.361 3.597 3.960 -0.003 0.000 0.235 241 G HA3 -0.361 3.597 3.960 -0.003 0.000 0.235 241 G C 0.892 175.987 174.900 0.325 0.000 0.997 241 G CA 0.410 45.671 45.100 0.268 0.000 0.623 241 G HN 0.602 nan 8.290 nan 0.000 0.514 242 F N 3.115 123.118 119.950 0.088 0.000 2.095 242 F HA -0.087 4.438 4.527 -0.002 0.000 0.298 242 F C 2.557 178.439 175.800 0.137 0.000 1.104 242 F CA 2.747 60.791 58.000 0.075 0.000 1.232 242 F CB -0.118 38.779 39.000 -0.171 0.000 0.987 242 F HN 0.336 nan 8.300 nan 0.000 0.475 243 D N 0.576 121.110 120.400 0.223 0.000 2.116 243 D HA -0.278 4.360 4.640 -0.003 0.000 0.193 243 D C 2.203 178.570 176.300 0.111 0.000 0.998 243 D CA 2.297 56.384 54.000 0.144 0.000 0.836 243 D CB -1.247 39.625 40.800 0.120 0.000 0.951 243 D HN 0.452 nan 8.370 nan 0.000 0.449 244 I N 0.360 120.990 120.570 0.100 0.000 2.202 244 I HA -0.193 3.975 4.170 -0.003 0.000 0.242 244 I C 2.485 178.631 176.117 0.048 0.000 1.091 244 I CA 1.142 62.490 61.300 0.080 0.000 1.368 244 I CB -0.180 37.867 38.000 0.078 0.000 1.058 244 I HN -0.048 nan 8.210 nan 0.000 0.410 245 K N 0.211 120.634 120.400 0.040 0.000 2.148 245 K HA -0.173 4.145 4.320 -0.003 0.000 0.204 245 K C 2.129 178.677 176.600 -0.087 0.000 1.050 245 K CA 1.375 57.658 56.287 -0.006 0.000 0.942 245 K CB -0.306 32.223 32.500 0.048 0.000 0.724 245 K HN 0.225 nan 8.250 nan 0.000 0.446 246 F N 2.061 121.816 119.950 -0.325 0.000 2.113 246 F HA -0.160 4.366 4.527 -0.002 0.000 0.297 246 F C 2.256 177.952 175.800 -0.173 0.000 1.103 246 F CA 1.348 59.132 58.000 -0.361 0.000 1.248 246 F CB -0.256 38.405 39.000 -0.565 0.000 0.999 246 F HN -0.046 nan 8.300 nan 0.000 0.475 247 A N 0.182 122.980 122.820 -0.035 0.000 1.902 247 A HA -0.237 4.081 4.320 -0.003 0.000 0.217 247 A C 2.156 179.677 177.584 -0.106 0.000 1.181 247 A CA 1.877 53.882 52.037 -0.053 0.000 0.623 247 A CB -0.945 18.125 19.000 0.118 0.000 0.818 247 A HN 0.621 nan 8.150 nan 0.000 0.443 248 Q N -0.753 119.001 119.800 -0.076 0.000 2.061 248 Q HA -0.233 4.105 4.340 -0.003 0.000 0.204 248 Q C 2.191 178.136 176.000 -0.091 0.000 0.984 248 Q CA 1.898 57.669 55.803 -0.054 0.000 0.846 248 Q CB -0.185 28.531 28.738 -0.036 0.000 0.902 248 Q HN 0.511 nan 8.270 nan 0.000 0.421 249 K N -0.023 120.274 120.400 -0.172 0.000 2.032 249 K HA -0.141 4.178 4.320 -0.003 0.000 0.209 249 K C 1.925 178.414 176.600 -0.185 0.000 1.048 249 K CA 1.128 57.307 56.287 -0.179 0.000 0.927 249 K CB -0.463 31.888 32.500 -0.249 0.000 0.712 249 K HN 0.013 nan 8.250 nan 0.000 0.441 250 V N 0.613 120.306 119.914 -0.367 0.000 2.407 250 V HA -0.247 3.871 4.120 -0.003 0.000 0.248 250 V C 2.167 178.255 176.094 -0.009 0.000 1.055 250 V CA 1.928 64.038 62.300 -0.318 0.000 1.049 250 V CB -0.764 30.678 31.823 -0.636 0.000 0.662 250 V HN 0.389 nan 8.190 nan 0.000 0.455 251 A N -0.305 122.549 122.820 0.057 0.000 1.930 251 A HA -0.228 4.091 4.320 -0.003 0.000 0.217 251 A C 2.184 179.828 177.584 0.099 0.000 1.175 251 A CA 1.810 53.952 52.037 0.174 0.000 0.627 251 A CB -0.398 18.667 19.000 0.109 0.000 0.815 251 A HN 0.618 nan 8.150 nan 0.000 0.443 252 E N -1.491 118.741 120.200 0.053 0.000 2.047 252 E HA -0.150 4.198 4.350 -0.003 0.000 0.191 252 E C 1.768 178.410 176.600 0.069 0.000 0.987 252 E CA 1.301 57.727 56.400 0.043 0.000 0.799 252 E CB -0.251 29.467 29.700 0.029 0.000 0.752 252 E HN 0.692 nan 8.360 nan 0.000 0.449 253 F N 1.309 121.233 119.950 -0.043 0.000 2.186 253 F HA -0.161 4.365 4.527 -0.003 0.000 0.299 253 F C 2.516 178.314 175.800 -0.003 0.000 1.090 253 F CA 1.780 59.757 58.000 -0.038 0.000 1.307 253 F CB -0.084 38.873 39.000 -0.071 0.000 1.019 253 F HN -0.013 nan 8.300 nan 0.000 0.489 254 T N -3.062 111.603 114.554 0.185 0.000 3.054 254 T HA 0.009 4.358 4.350 -0.003 0.000 0.259 254 T C 0.889 175.630 174.700 0.067 0.000 1.092 254 T CA 0.536 62.730 62.100 0.157 0.000 1.121 254 T CB -0.205 68.879 68.868 0.361 0.000 0.912 254 T HN 0.470 nan 8.240 nan 0.000 0.489 255 Q N 0.662 120.491 119.800 0.049 0.000 2.487 255 Q HA -0.137 4.201 4.340 -0.003 0.000 0.279 255 Q C -0.901 175.100 176.000 0.002 0.000 1.228 255 Q CA 0.441 56.248 55.803 0.006 0.000 0.873 255 Q CB -1.274 27.444 28.738 -0.033 0.000 1.260 255 Q HN 0.594 nan 8.270 nan 0.000 0.471 256 Q N 0.187 120.009 119.800 0.037 0.000 2.413 256 Q HA 0.399 4.737 4.340 -0.003 0.000 0.276 256 Q C -2.272 173.578 176.000 -0.250 0.000 1.099 256 Q CA -1.992 53.744 55.803 -0.113 0.000 0.814 256 Q CB 1.558 30.228 28.738 -0.113 0.000 1.379 256 Q HN -0.070 nan 8.270 nan 0.000 0.436 257 P HA 0.196 nan 4.420 nan 0.000 0.225 257 P C -0.718 176.294 177.300 -0.481 0.000 1.813 257 P CA -0.091 62.705 63.100 -0.506 0.000 1.013 257 P CB -0.653 30.670 31.700 -0.627 0.000 1.961 258 F N 1.849 121.755 119.950 -0.073 0.000 2.429 258 F HA 0.313 4.838 4.527 -0.003 0.000 0.348 258 F C 1.448 177.265 175.800 0.029 0.000 1.109 258 F CA 0.483 58.518 58.000 0.058 0.000 1.232 258 F CB 0.957 40.002 39.000 0.076 0.000 1.157 258 F HN -0.030 nan 8.300 nan 0.000 0.564 259 K N 0.304 120.876 120.400 0.286 0.000 2.439 259 K HA 0.409 4.727 4.320 -0.003 0.000 0.260 259 K C -0.752 175.972 176.600 0.207 0.000 1.032 259 K CA -1.122 55.276 56.287 0.184 0.000 0.882 259 K CB 2.011 34.581 32.500 0.116 0.000 1.420 259 K HN 0.463 nan 8.250 nan 0.000 0.455 260 T N 0.462 115.109 114.554 0.155 0.000 2.909 260 T HA 0.396 4.744 4.350 -0.003 0.000 0.289 260 T C -0.451 174.322 174.700 0.122 0.000 1.005 260 T CA -0.448 61.739 62.100 0.144 0.000 1.084 260 T CB 0.594 69.531 68.868 0.116 0.000 0.975 260 T HN 0.568 nan 8.240 nan 0.000 0.509 261 A N 6.390 129.276 122.820 0.110 0.000 2.492 261 A HA 0.414 4.732 4.320 -0.003 0.000 0.254 261 A C -1.315 176.307 177.584 0.063 0.000 1.091 261 A CA -1.125 50.968 52.037 0.093 0.000 0.768 261 A CB -0.075 18.972 19.000 0.079 0.000 1.028 261 A HN 0.692 nan 8.150 nan 0.000 0.498 262 P HA -0.122 nan 4.420 nan 0.000 0.215 262 P C 0.344 177.675 177.300 0.052 0.000 1.157 262 P CA 1.169 64.305 63.100 0.059 0.000 0.868 262 P CB 0.171 31.910 31.700 0.065 0.000 0.788 263 N N -0.268 118.468 118.700 0.060 0.000 2.558 263 N HA 0.042 4.780 4.740 -0.003 0.000 0.242 263 N C 0.693 176.205 175.510 0.004 0.000 0.979 263 N CA -0.216 52.879 53.050 0.075 0.000 0.931 263 N CB 0.568 39.134 38.487 0.131 0.000 1.122 263 N HN -0.201 nan 8.380 nan 0.000 0.508 264 K N 2.681 122.990 120.400 -0.152 0.000 2.211 264 K HA -0.038 4.281 4.320 -0.003 0.000 0.203 264 K C 1.226 177.652 176.600 -0.290 0.000 1.050 264 K CA 0.946 57.073 56.287 -0.267 0.000 0.945 264 K CB -0.120 32.140 32.500 -0.400 0.000 0.732 264 K HN 0.471 nan 8.250 nan 0.000 0.451 265 F N 1.919 121.867 119.950 -0.003 0.000 2.102 265 F HA -0.117 4.408 4.527 -0.003 0.000 0.298 265 F C 2.512 178.299 175.800 -0.021 0.000 1.105 265 F CA 1.067 59.060 58.000 -0.011 0.000 1.239 265 F CB -0.564 38.434 39.000 -0.004 0.000 0.991 265 F HN 0.092 nan 8.300 nan 0.000 0.474 266 E N 0.509 120.805 120.200 0.161 0.000 2.160 266 E HA -0.164 4.184 4.350 -0.003 0.000 0.195 266 E C 2.038 178.640 176.600 0.004 0.000 0.991 266 E CA 1.391 57.837 56.400 0.076 0.000 0.810 266 E CB -0.136 29.612 29.700 0.081 0.000 0.742 266 E HN 0.333 nan 8.360 nan 0.000 0.466 267 S N -0.024 115.665 115.700 -0.018 0.000 2.461 267 S HA -0.036 4.432 4.470 -0.003 0.000 0.228 267 S C 1.705 176.220 174.600 -0.142 0.000 1.005 267 S CA 0.289 58.449 58.200 -0.067 0.000 0.942 267 S CB 0.107 63.276 63.200 -0.052 0.000 0.776 267 S HN 0.124 nan 8.310 nan 0.000 0.514 268 L N 0.856 122.017 121.223 -0.103 0.000 2.221 268 L HA 0.353 4.691 4.340 -0.003 0.000 0.202 268 L C 2.381 179.186 176.870 -0.107 0.000 1.074 268 L CA 1.058 55.842 54.840 -0.093 0.000 0.795 268 L CB -0.937 41.097 42.059 -0.041 0.000 0.960 268 L HN 0.249 nan 8.230 nan 0.000 0.458 269 A N -0.915 121.872 122.820 -0.055 0.000 2.119 269 A HA 0.550 4.868 4.320 -0.003 0.000 0.216 269 A C 1.055 178.588 177.584 -0.085 0.000 1.152 269 A CA 1.000 53.020 52.037 -0.028 0.000 0.708 269 A CB -0.419 18.599 19.000 0.031 0.000 0.805 269 A HN 0.314 nan 8.150 nan 0.000 0.460 270 A N -1.987 120.720 122.820 -0.189 0.000 2.602 270 A HA 0.657 4.976 4.320 -0.003 0.000 0.290 270 A C -0.860 176.482 177.584 -0.404 0.000 1.114 270 A CA -0.543 51.383 52.037 -0.185 0.000 0.683 270 A CB 0.522 19.488 19.000 -0.057 0.000 1.281 270 A HN 0.258 nan 8.150 nan 0.000 0.416 271 H N 0.645 119.757 119.070 0.069 0.000 2.674 271 H HA 0.149 4.703 4.556 -0.003 0.000 0.235 271 H C -0.364 175.023 175.328 0.097 0.000 1.330 271 H CA -0.308 55.799 56.048 0.099 0.000 1.052 271 H CB 0.458 30.283 29.762 0.106 0.000 1.954 271 H HN 0.700 nan 8.280 nan 0.000 0.566 272 D N 1.131 121.616 120.400 0.141 0.000 2.149 272 D HA -0.122 4.516 4.640 -0.003 0.000 0.198 272 D C 2.139 178.521 176.300 0.136 0.000 0.990 272 D CA 1.198 55.266 54.000 0.113 0.000 0.839 272 D CB 0.173 41.019 40.800 0.076 0.000 0.948 272 D HN 0.457 nan 8.370 nan 0.000 0.460 273 A N 0.563 123.482 122.820 0.164 0.000 1.902 273 A HA -0.117 4.201 4.320 -0.003 0.000 0.217 273 A C 2.339 180.006 177.584 0.138 0.000 1.181 273 A CA 0.925 53.042 52.037 0.134 0.000 0.623 273 A CB -0.755 18.315 19.000 0.118 0.000 0.818 273 A HN 0.228 nan 8.150 nan 0.000 0.443 274 L N -0.525 120.806 121.223 0.180 0.000 2.217 274 L HA -0.101 4.237 4.340 -0.003 0.000 0.211 274 L C 2.357 179.344 176.870 0.196 0.000 1.107 274 L CA 0.499 55.434 54.840 0.157 0.000 0.783 274 L CB -0.309 41.824 42.059 0.123 0.000 0.919 274 L HN 0.241 nan 8.230 nan 0.000 0.442 275 V N -0.359 119.658 119.914 0.171 0.000 2.453 275 V HA -0.222 3.896 4.120 -0.003 0.000 0.247 275 V C 2.445 178.650 176.094 0.185 0.000 1.048 275 V CA 1.664 64.053 62.300 0.149 0.000 1.049 275 V CB -0.232 31.647 31.823 0.093 0.000 0.672 275 V HN 0.386 nan 8.190 nan 0.000 0.457 276 E N 0.203 120.497 120.200 0.157 0.000 2.072 276 E HA -0.219 4.129 4.350 -0.003 0.000 0.191 276 E C 1.911 178.585 176.600 0.122 0.000 0.985 276 E CA 1.481 57.956 56.400 0.124 0.000 0.801 276 E CB -0.415 29.342 29.700 0.096 0.000 0.750 276 E HN 0.507 nan 8.360 nan 0.000 0.452 277 F N 0.266 120.225 119.950 0.015 0.000 2.134 277 F HA -0.181 4.344 4.527 -0.003 0.000 0.299 277 F C 2.610 178.415 175.800 0.008 0.000 1.097 277 F CA 1.708 59.700 58.000 -0.014 0.000 1.264 277 F CB -0.657 38.316 39.000 -0.044 0.000 1.001 277 F HN 0.058 nan 8.300 nan 0.000 0.479 278 S N -0.131 115.730 115.700 0.268 0.000 2.370 278 S HA -0.168 4.300 4.470 -0.003 0.000 0.226 278 S C 2.363 176.964 174.600 0.001 0.000 1.033 278 S CA 1.482 59.824 58.200 0.237 0.000 1.011 278 S CB -1.179 62.266 63.200 0.407 0.000 0.852 278 S HN 0.567 nan 8.310 nan 0.000 0.457 279 G N -0.018 108.780 108.800 -0.003 0.000 2.442 279 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.219 279 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.219 279 G C 1.489 176.220 174.900 -0.282 0.000 1.141 279 G CA 1.516 46.451 45.100 -0.275 0.000 0.763 279 G HN 0.558 nan 8.290 nan 0.000 0.554 280 T N 1.182 115.585 114.554 -0.252 0.000 2.812 280 T HA 0.039 4.387 4.350 -0.003 0.000 0.264 280 T C 2.439 176.956 174.700 -0.306 0.000 1.042 280 T CA 0.636 62.561 62.100 -0.292 0.000 1.140 280 T CB -0.157 68.483 68.868 -0.380 0.000 0.870 280 T HN 0.160 nan 8.240 nan 0.000 0.445 281 L N 1.336 122.357 121.223 -0.337 0.000 2.042 281 L HA -0.155 4.184 4.340 -0.003 0.000 0.210 281 L C 2.614 179.372 176.870 -0.185 0.000 1.076 281 L CA 1.264 55.968 54.840 -0.228 0.000 0.749 281 L CB -0.686 41.294 42.059 -0.132 0.000 0.893 281 L HN 0.273 nan 8.230 nan 0.000 0.432 282 N N -0.167 118.382 118.700 -0.252 0.000 2.061 282 N HA -0.187 4.551 4.740 -0.003 0.000 0.193 282 N C 1.697 177.095 175.510 -0.187 0.000 1.030 282 N CA 2.173 55.063 53.050 -0.266 0.000 0.856 282 N CB -0.134 38.024 38.487 -0.549 0.000 1.023 282 N HN 0.144 nan 8.380 nan 0.000 0.424 283 T N 0.397 114.839 114.554 -0.187 0.000 2.788 283 T HA -0.025 4.323 4.350 -0.003 0.000 0.268 283 T C 1.912 176.551 174.700 -0.101 0.000 1.044 283 T CA 1.084 63.108 62.100 -0.126 0.000 1.139 283 T CB -0.215 68.586 68.868 -0.111 0.000 0.867 283 T HN 0.236 nan 8.240 nan 0.000 0.454 284 I N 1.286 121.786 120.570 -0.115 0.000 2.315 284 I HA -0.148 4.020 4.170 -0.003 0.000 0.248 284 I C 2.901 178.963 176.117 -0.092 0.000 1.117 284 I CA 0.945 62.189 61.300 -0.094 0.000 1.404 284 I CB -0.456 37.483 38.000 -0.101 0.000 1.071 284 I HN 0.185 nan 8.210 nan 0.000 0.419 285 A N 0.443 123.204 122.820 -0.099 0.000 1.908 285 A HA -0.158 4.160 4.320 -0.003 0.000 0.218 285 A C 2.437 179.967 177.584 -0.090 0.000 1.181 285 A CA 1.747 53.729 52.037 -0.092 0.000 0.627 285 A CB -0.926 18.026 19.000 -0.081 0.000 0.818 285 A HN 0.245 nan 8.150 nan 0.000 0.445 286 V N -0.180 119.683 119.914 -0.085 0.000 2.358 286 V HA -0.213 3.906 4.120 -0.003 0.000 0.246 286 V C 2.806 178.856 176.094 -0.073 0.000 1.047 286 V CA 2.290 64.546 62.300 -0.073 0.000 1.035 286 V CB -0.751 31.034 31.823 -0.064 0.000 0.658 286 V HN 0.576 nan 8.190 nan 0.000 0.452 287 S N 0.214 115.872 115.700 -0.070 0.000 2.348 287 S HA -0.139 4.329 4.470 -0.003 0.000 0.221 287 S C 1.921 176.459 174.600 -0.103 0.000 1.033 287 S CA 1.588 59.748 58.200 -0.066 0.000 1.010 287 S CB -0.417 62.755 63.200 -0.046 0.000 0.891 287 S HN 0.454 nan 8.310 nan 0.000 0.442 288 L N 0.532 121.683 121.223 -0.121 0.000 2.079 288 L HA -0.134 4.204 4.340 -0.003 0.000 0.210 288 L C 2.542 179.287 176.870 -0.209 0.000 1.081 288 L CA 1.091 55.823 54.840 -0.180 0.000 0.752 288 L CB -0.448 41.503 42.059 -0.180 0.000 0.896 288 L HN 0.317 nan 8.230 nan 0.000 0.433 289 M N 0.344 119.851 119.600 -0.156 0.000 2.117 289 M HA -0.224 4.254 4.480 -0.003 0.000 0.262 289 M C 2.197 178.411 176.300 -0.144 0.000 1.065 289 M CA 1.826 57.041 55.300 -0.142 0.000 1.114 289 M CB -0.173 32.368 32.600 -0.099 0.000 1.361 289 M HN -0.051 nan 8.290 nan 0.000 0.408 290 K N 0.311 120.633 120.400 -0.130 0.000 2.057 290 K HA -0.031 4.287 4.320 -0.003 0.000 0.206 290 K C 1.587 178.060 176.600 -0.212 0.000 1.050 290 K CA 1.882 58.097 56.287 -0.119 0.000 0.935 290 K CB -0.700 31.760 32.500 -0.067 0.000 0.715 290 K HN 0.533 nan 8.250 nan 0.000 0.439 291 I N 0.493 120.877 120.570 -0.310 0.000 2.202 291 I HA -0.213 3.955 4.170 -0.003 0.000 0.242 291 I C 2.329 178.187 176.117 -0.432 0.000 1.091 291 I CA 1.236 62.185 61.300 -0.584 0.000 1.368 291 I CB -0.429 37.260 38.000 -0.518 0.000 1.058 291 I HN 0.269 nan 8.210 nan 0.000 0.410 292 A N 0.806 123.426 122.820 -0.333 0.000 1.898 292 A HA -0.196 4.122 4.320 -0.003 0.000 0.216 292 A C 2.067 179.564 177.584 -0.146 0.000 1.181 292 A CA 1.772 53.645 52.037 -0.273 0.000 0.620 292 A CB -0.643 18.117 19.000 -0.399 0.000 0.819 292 A HN 0.388 nan 8.150 nan 0.000 0.442 293 N N 0.545 119.159 118.700 -0.143 0.000 2.166 293 N HA -0.132 4.606 4.740 -0.003 0.000 0.186 293 N C 1.142 176.614 175.510 -0.063 0.000 1.019 293 N CA 1.591 54.590 53.050 -0.085 0.000 0.856 293 N CB -0.441 38.001 38.487 -0.075 0.000 0.993 293 N HN 0.437 nan 8.380 nan 0.000 0.426 294 D N 0.624 120.965 120.400 -0.098 0.000 2.097 294 D HA -0.030 4.609 4.640 -0.003 0.000 0.195 294 D C 2.106 178.400 176.300 -0.011 0.000 0.989 294 D CA 0.509 54.479 54.000 -0.049 0.000 0.827 294 D CB -0.272 40.494 40.800 -0.056 0.000 0.966 294 D HN 0.246 nan 8.370 nan 0.000 0.456 295 I N 0.489 121.040 120.570 -0.032 0.000 2.226 295 I HA -0.251 3.917 4.170 -0.003 0.000 0.245 295 I C 2.516 178.674 176.117 0.069 0.000 1.100 295 I CA 0.881 62.224 61.300 0.071 0.000 1.374 295 I CB -0.107 37.982 38.000 0.149 0.000 1.057 295 I HN -0.058 nan 8.210 nan 0.000 0.413 296 R N 0.812 121.337 120.500 0.042 0.000 2.091 296 R HA -0.225 4.113 4.340 -0.003 0.000 0.238 296 R C 2.291 178.606 176.300 0.025 0.000 1.136 296 R CA 1.658 57.777 56.100 0.031 0.000 0.959 296 R CB -0.310 29.997 30.300 0.012 0.000 0.856 296 R HN 0.213 nan 8.270 nan 0.000 0.437 297 L N 0.824 122.059 121.223 0.020 0.000 2.072 297 L HA -0.021 4.317 4.340 -0.003 0.000 0.205 297 L C 2.020 178.910 176.870 0.034 0.000 1.079 297 L CA 1.523 56.376 54.840 0.022 0.000 0.752 297 L CB -0.323 41.746 42.059 0.017 0.000 0.906 297 L HN 0.270 nan 8.230 nan 0.000 0.436 298 L N -1.107 120.146 121.223 0.049 0.000 2.141 298 L HA -0.052 4.286 4.340 -0.003 0.000 0.209 298 L C 2.023 178.924 176.870 0.051 0.000 1.094 298 L CA 1.060 55.936 54.840 0.060 0.000 0.763 298 L CB -0.907 41.211 42.059 0.099 0.000 0.908 298 L HN 0.443 nan 8.230 nan 0.000 0.437 299 G N -0.628 108.201 108.800 0.049 0.000 3.189 299 G HA2 -0.005 3.953 3.960 -0.003 0.000 0.225 299 G HA3 -0.005 3.953 3.960 -0.003 0.000 0.225 299 G C 0.610 175.527 174.900 0.027 0.000 1.159 299 G CA 0.101 45.223 45.100 0.036 0.000 0.763 299 G HN 0.365 nan 8.290 nan 0.000 0.549 300 S N -0.279 115.437 115.700 0.026 0.000 2.560 300 S HA 0.614 5.082 4.470 -0.003 0.000 0.284 300 S C 0.762 175.376 174.600 0.023 0.000 1.327 300 S CA 0.354 58.566 58.200 0.021 0.000 1.055 300 S CB 1.676 64.888 63.200 0.019 0.000 0.868 300 S HN 1.247 nan 8.310 nan 0.000 0.506 301 G N 2.249 111.061 108.800 0.021 0.000 2.350 301 G HA2 0.154 4.113 3.960 -0.003 0.000 0.085 301 G HA3 0.154 4.113 3.960 -0.003 0.000 0.085 301 G C -2.185 172.729 174.900 0.023 0.000 1.159 301 G CA -0.141 44.972 45.100 0.022 0.000 1.146 301 G HN 0.642 nan 8.290 nan 0.000 0.449 302 P HA 0.196 nan 4.420 nan 0.000 0.236 302 P C 1.102 178.418 177.300 0.028 0.000 1.177 302 P CA 0.702 63.826 63.100 0.040 0.000 0.773 302 P CB 0.230 31.962 31.700 0.053 0.000 0.878 303 R N -1.321 119.191 120.500 0.020 0.000 2.412 303 R HA 0.209 4.548 4.340 -0.003 0.000 0.212 303 R C 1.067 177.373 176.300 0.011 0.000 0.878 303 R CA 0.301 56.409 56.100 0.013 0.000 1.022 303 R CB -0.106 30.200 30.300 0.010 0.000 1.265 303 R HN 0.089 nan 8.270 nan 0.000 0.620 304 C N 1.126 120.432 119.300 0.011 0.000 2.688 304 C HA 0.426 4.884 4.460 -0.003 0.000 0.297 304 C C 1.184 176.180 174.990 0.011 0.000 1.308 304 C CA -0.639 58.384 59.018 0.009 0.000 1.726 304 C CB -0.472 27.273 27.740 0.009 0.000 1.982 304 C HN 0.566 nan 8.230 nan 0.000 0.604 305 G N 0.040 108.848 108.800 0.013 0.000 3.356 305 G HA2 0.506 4.464 3.960 -0.003 0.000 0.178 305 G HA3 0.506 4.464 3.960 -0.003 0.000 0.178 305 G C 0.280 175.189 174.900 0.015 0.000 1.130 305 G CA -0.049 45.060 45.100 0.014 0.000 0.800 305 G HN -0.020 nan 8.290 nan 0.000 0.669 306 L N 0.434 121.668 121.223 0.018 0.000 2.130 306 L HA 0.336 4.674 4.340 -0.003 0.000 0.200 306 L C 2.388 179.269 176.870 0.018 0.000 1.075 306 L CA 1.789 56.641 54.840 0.019 0.000 0.768 306 L CB -0.952 41.121 42.059 0.024 0.000 0.933 306 L HN 1.092 nan 8.230 nan 0.000 0.451 307 G N -0.560 108.254 108.800 0.023 0.000 2.160 307 G HA2 -0.314 3.645 3.960 -0.003 0.000 0.251 307 G HA3 -0.314 3.645 3.960 -0.003 0.000 0.251 307 G C 1.002 175.913 174.900 0.018 0.000 1.008 307 G CA 0.703 45.818 45.100 0.025 0.000 0.724 307 G HN 0.408 nan 8.290 nan 0.000 0.514 308 E N -0.990 119.219 120.200 0.015 0.000 2.216 308 E HA 0.192 4.540 4.350 -0.003 0.000 0.192 308 E C 1.142 177.729 176.600 -0.022 0.000 0.988 308 E CA 0.447 56.843 56.400 -0.007 0.000 0.834 308 E CB 0.241 29.941 29.700 -0.000 0.000 0.772 308 E HN 0.550 nan 8.360 nan 0.000 0.479 309 L N 0.700 121.931 121.223 0.014 0.000 2.346 309 L HA 0.316 4.654 4.340 -0.003 0.000 0.274 309 L C -0.140 176.776 176.870 0.077 0.000 1.007 309 L CA -0.728 54.125 54.840 0.022 0.000 0.818 309 L CB 1.972 44.065 42.059 0.058 0.000 1.284 309 L HN 0.141 nan 8.230 nan 0.000 0.424 310 H N 3.777 122.841 119.070 -0.011 0.000 2.597 310 H HA 0.322 4.876 4.556 -0.003 0.000 0.303 310 H C -1.200 174.142 175.328 0.023 0.000 1.057 310 H CA -0.892 55.159 56.048 0.005 0.000 1.261 310 H CB 1.348 31.110 29.762 -0.001 0.000 1.397 310 H HN 0.292 nan 8.280 nan 0.000 0.461 311 L N 7.996 129.009 121.223 -0.349 0.000 2.326 311 L HA 0.251 4.589 4.340 -0.003 0.000 0.278 311 L C -1.904 174.731 176.870 -0.392 0.000 1.092 311 L CA -1.713 52.975 54.840 -0.252 0.000 0.810 311 L CB 0.616 42.597 42.059 -0.130 0.000 1.153 311 L HN 0.638 nan 8.230 nan 0.000 0.439 312 P HA 0.045 nan 4.420 nan 0.000 0.264 312 P C -1.033 176.208 177.300 -0.098 0.000 1.193 312 P CA -0.039 62.995 63.100 -0.110 0.000 0.763 312 P CB 0.303 31.983 31.700 -0.033 0.000 0.810 313 E N 2.688 122.853 120.200 -0.058 0.000 2.089 313 E HA 0.157 4.505 4.350 -0.003 0.000 0.284 313 E C 0.518 177.114 176.600 -0.007 0.000 1.023 313 E CA -0.341 56.041 56.400 -0.031 0.000 0.819 313 E CB 0.439 30.142 29.700 0.005 0.000 1.076 313 E HN 0.362 nan 8.360 nan 0.000 0.396 314 N N 2.602 121.289 118.700 -0.021 0.000 2.348 314 N HA -0.014 4.724 4.740 -0.003 0.000 0.183 314 N C -0.082 175.406 175.510 -0.037 0.000 1.094 314 N CA 0.434 53.466 53.050 -0.031 0.000 0.885 314 N CB 0.765 39.211 38.487 -0.069 0.000 1.065 314 N HN 0.576 nan 8.380 nan 0.000 0.472 315 E N 0.382 120.565 120.200 -0.029 0.000 2.437 315 E HA 0.388 4.736 4.350 -0.003 0.000 0.280 315 E C -3.173 173.419 176.600 -0.013 0.000 1.044 315 E CA -1.600 54.786 56.400 -0.024 0.000 0.826 315 E CB 0.669 30.348 29.700 -0.034 0.000 1.358 315 E HN -0.267 nan 8.360 nan 0.000 0.459 316 P HA 0.233 nan 4.420 nan 0.000 0.267 316 P C 0.636 177.933 177.300 -0.005 0.000 1.205 316 P CA 0.213 63.311 63.100 -0.004 0.000 0.765 316 P CB 0.645 32.343 31.700 -0.002 0.000 0.828 317 G N 0.918 109.717 108.800 -0.003 0.000 2.683 317 G HA2 0.100 4.058 3.960 -0.003 0.000 0.213 317 G HA3 0.100 4.058 3.960 -0.003 0.000 0.213 317 G C 0.362 175.261 174.900 -0.000 0.000 1.142 317 G CA 0.295 45.393 45.100 -0.002 0.000 0.793 317 G HN 0.626 nan 8.290 nan 0.000 0.534 318 S N -1.870 113.830 115.700 0.001 0.000 2.547 318 S HA 0.490 4.958 4.470 -0.003 0.000 0.270 318 S C 0.624 175.226 174.600 0.002 0.000 1.150 318 S CA -0.098 58.103 58.200 0.002 0.000 0.850 318 S CB 1.493 64.695 63.200 0.003 0.000 1.118 318 S HN -0.046 nan 8.310 nan 0.000 0.461 319 S N 2.502 118.203 115.700 0.002 0.000 2.439 319 S HA 0.222 4.690 4.470 -0.003 0.000 0.224 319 S C 1.597 176.199 174.600 0.003 0.000 1.029 319 S CA 0.291 58.492 58.200 0.003 0.000 0.946 319 S CB -0.201 63.000 63.200 0.002 0.000 0.797 319 S HN 0.694 nan 8.310 nan 0.000 0.504 320 I N 0.733 121.305 120.570 0.003 0.000 2.584 320 I HA 0.099 4.267 4.170 -0.003 0.000 0.255 320 I C 0.418 176.537 176.117 0.004 0.000 1.145 320 I CA 0.950 62.252 61.300 0.003 0.000 1.462 320 I CB 0.021 38.023 38.000 0.003 0.000 1.102 320 I HN 0.154 nan 8.210 nan 0.000 0.433 321 M N 2.754 122.356 119.600 0.004 0.000 2.480 321 M HA 0.321 4.799 4.480 -0.003 0.000 0.320 321 M C -2.490 173.814 176.300 0.006 0.000 1.141 321 M CA -1.764 53.539 55.300 0.005 0.000 1.102 321 M CB 0.764 33.367 32.600 0.005 0.000 1.249 321 M HN -0.228 nan 8.290 nan 0.000 0.446 322 P HA 0.276 nan 4.420 nan 0.000 0.275 322 P C 0.960 178.265 177.300 0.008 0.000 1.228 322 P CA 0.575 63.678 63.100 0.006 0.000 0.786 322 P CB 0.942 32.646 31.700 0.006 0.000 0.927 323 G N 1.106 109.911 108.800 0.009 0.000 2.241 323 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.244 323 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.244 323 G C 0.268 175.177 174.900 0.015 0.000 0.998 323 G CA 0.054 45.162 45.100 0.013 0.000 0.621 323 G HN 0.715 nan 8.290 nan 0.000 0.519 324 K N 0.833 121.239 120.400 0.011 0.000 2.368 324 K HA 0.509 4.828 4.320 -0.003 0.000 0.282 324 K C -0.209 176.396 176.600 0.008 0.000 1.035 324 K CA -0.175 56.118 56.287 0.010 0.000 0.973 324 K CB 0.722 33.227 32.500 0.008 0.000 0.957 324 K HN 0.077 nan 8.250 nan 0.000 0.474 325 V N 4.721 124.640 119.914 0.007 0.000 2.540 325 V HA 0.302 4.420 4.120 -0.003 0.000 0.302 325 V C -0.566 175.524 176.094 -0.006 0.000 1.035 325 V CA -1.116 61.183 62.300 -0.001 0.000 0.873 325 V CB 1.843 33.664 31.823 -0.004 0.000 0.992 325 V HN 0.824 nan 8.190 nan 0.000 0.428 326 N N 4.521 123.217 118.700 -0.008 0.000 2.384 326 N HA 0.505 5.243 4.740 -0.003 0.000 0.301 326 N C -2.580 172.927 175.510 -0.005 0.000 1.133 326 N CA -1.699 51.348 53.050 -0.005 0.000 0.853 326 N CB 2.091 40.577 38.487 -0.001 0.000 1.241 326 N HN 0.381 nan 8.380 nan 0.000 0.502 327 P HA 0.061 nan 4.420 nan 0.000 0.230 327 P C 0.761 178.080 177.300 0.032 0.000 1.791 327 P CA -0.031 63.080 63.100 0.018 0.000 1.020 327 P CB -0.756 30.961 31.700 0.028 0.000 1.977 328 T N -2.283 112.284 114.554 0.021 0.000 2.867 328 T HA -0.182 4.166 4.350 -0.003 0.000 0.268 328 T C 1.717 176.444 174.700 0.044 0.000 1.057 328 T CA 0.926 63.037 62.100 0.019 0.000 1.136 328 T CB -0.394 68.473 68.868 -0.001 0.000 0.874 328 T HN 0.077 nan 8.240 nan 0.000 0.466 329 Q N 0.751 120.603 119.800 0.086 0.000 2.079 329 Q HA 0.029 4.367 4.340 -0.003 0.000 0.200 329 Q C 2.727 178.839 176.000 0.185 0.000 0.974 329 Q CA 1.017 56.919 55.803 0.166 0.000 0.840 329 Q CB -0.845 28.039 28.738 0.245 0.000 0.898 329 Q HN 0.498 nan 8.270 nan 0.000 0.430 330 V N 1.633 121.659 119.914 0.186 0.000 2.392 330 V HA -0.266 3.853 4.120 -0.003 0.000 0.249 330 V C 2.040 178.120 176.094 -0.022 0.000 1.059 330 V CA 1.943 64.277 62.300 0.055 0.000 1.051 330 V CB -0.462 31.408 31.823 0.079 0.000 0.658 330 V HN 0.391 nan 8.190 nan 0.000 0.455 331 E N 0.117 120.321 120.200 0.006 0.000 2.072 331 E HA -0.113 4.235 4.350 -0.003 0.000 0.190 331 E C 2.340 178.928 176.600 -0.019 0.000 0.982 331 E CA 1.183 57.576 56.400 -0.011 0.000 0.803 331 E CB -0.367 29.333 29.700 -0.000 0.000 0.755 331 E HN 0.596 nan 8.360 nan 0.000 0.453 332 A N 1.112 123.930 122.820 -0.004 0.000 1.933 332 A HA -0.154 4.165 4.320 -0.003 0.000 0.218 332 A C 2.143 179.706 177.584 -0.034 0.000 1.175 332 A CA 1.013 53.046 52.037 -0.006 0.000 0.628 332 A CB -0.408 18.602 19.000 0.017 0.000 0.814 332 A HN 0.226 nan 8.150 nan 0.000 0.444 333 L N 0.373 121.554 121.223 -0.071 0.000 2.072 333 L HA -0.073 4.266 4.340 -0.003 0.000 0.205 333 L C 2.666 179.451 176.870 -0.141 0.000 1.079 333 L CA 2.932 57.685 54.840 -0.144 0.000 0.752 333 L CB -1.078 40.787 42.059 -0.323 0.000 0.906 333 L HN 0.529 nan 8.230 nan 0.000 0.436 334 T N -3.435 111.039 114.554 -0.132 0.000 2.867 334 T HA -0.185 4.163 4.350 -0.003 0.000 0.268 334 T C 1.934 176.593 174.700 -0.069 0.000 1.057 334 T CA 1.500 63.535 62.100 -0.107 0.000 1.136 334 T CB -0.492 68.319 68.868 -0.095 0.000 0.874 334 T HN 0.328 nan 8.240 nan 0.000 0.466 335 M N 0.675 120.244 119.600 -0.051 0.000 2.117 335 M HA -0.051 4.428 4.480 -0.003 0.000 0.262 335 M C 2.524 178.806 176.300 -0.030 0.000 1.065 335 M CA 1.282 56.563 55.300 -0.031 0.000 1.114 335 M CB -0.594 31.995 32.600 -0.019 0.000 1.361 335 M HN 0.178 nan 8.290 nan 0.000 0.408 336 V N -0.233 119.657 119.914 -0.039 0.000 2.343 336 V HA -0.321 3.798 4.120 -0.003 0.000 0.247 336 V C 2.400 178.469 176.094 -0.042 0.000 1.051 336 V CA 1.696 63.975 62.300 -0.036 0.000 1.036 336 V CB -0.601 31.198 31.823 -0.041 0.000 0.654 336 V HN 0.601 nan 8.190 nan 0.000 0.451 337 C N 0.467 119.731 119.300 -0.061 0.000 2.413 337 C HA -0.197 4.261 4.460 -0.003 0.000 0.276 337 C C 3.180 178.145 174.990 -0.041 0.000 1.236 337 C CA 1.921 60.901 59.018 -0.063 0.000 1.735 337 C CB -1.394 26.295 27.740 -0.085 0.000 2.031 337 C HN 0.798 nan 8.230 nan 0.000 0.474 338 T N -0.684 113.851 114.554 -0.033 0.000 2.788 338 T HA -0.275 4.073 4.350 -0.003 0.000 0.268 338 T C 1.665 176.364 174.700 -0.002 0.000 1.044 338 T CA 1.970 64.060 62.100 -0.016 0.000 1.139 338 T CB -0.477 68.383 68.868 -0.013 0.000 0.867 338 T HN 0.561 nan 8.240 nan 0.000 0.454 339 Q N 0.975 120.773 119.800 -0.004 0.000 2.084 339 Q HA -0.028 4.311 4.340 -0.003 0.000 0.202 339 Q C 2.257 178.264 176.000 0.012 0.000 0.978 339 Q CA 1.686 57.494 55.803 0.008 0.000 0.844 339 Q CB -0.742 27.997 28.738 0.003 0.000 0.898 339 Q HN 0.490 nan 8.270 nan 0.000 0.426 340 V N 0.353 120.267 119.914 -0.000 0.000 2.343 340 V HA -0.283 3.835 4.120 -0.003 0.000 0.247 340 V C 2.260 178.375 176.094 0.035 0.000 1.051 340 V CA 2.038 64.342 62.300 0.007 0.000 1.036 340 V CB -0.563 31.247 31.823 -0.021 0.000 0.654 340 V HN 0.457 nan 8.190 nan 0.000 0.451 341 M N 0.266 119.879 119.600 0.022 0.000 2.117 341 M HA -0.085 4.394 4.480 -0.003 0.000 0.262 341 M C 2.254 178.607 176.300 0.088 0.000 1.065 341 M CA 2.154 57.481 55.300 0.046 0.000 1.114 341 M CB -0.818 31.791 32.600 0.016 0.000 1.361 341 M HN 0.474 nan 8.290 nan 0.000 0.408 342 G N 0.124 108.961 108.800 0.061 0.000 2.394 342 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.215 342 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.215 342 G C 1.227 176.172 174.900 0.075 0.000 1.165 342 G CA 0.677 45.815 45.100 0.062 0.000 0.784 342 G HN 0.348 nan 8.290 nan 0.000 0.535 343 N N 0.375 119.121 118.700 0.077 0.000 2.192 343 N HA -0.145 4.593 4.740 -0.003 0.000 0.188 343 N C 1.801 177.372 175.510 0.102 0.000 1.013 343 N CA 1.436 54.535 53.050 0.082 0.000 0.863 343 N CB -0.548 37.972 38.487 0.054 0.000 0.990 343 N HN 0.567 nan 8.380 nan 0.000 0.430 344 H N 0.210 119.295 119.070 0.025 0.000 2.389 344 H HA 0.084 4.638 4.556 -0.003 0.000 0.299 344 H C 1.803 177.147 175.328 0.026 0.000 1.081 344 H CA 1.105 57.167 56.048 0.024 0.000 1.345 344 H CB -0.140 29.627 29.762 0.008 0.000 1.393 344 H HN -0.054 nan 8.280 nan 0.000 0.520 345 V N -0.227 119.647 119.914 -0.067 0.000 2.358 345 V HA -0.250 3.869 4.120 -0.003 0.000 0.246 345 V C 2.402 178.444 176.094 -0.087 0.000 1.047 345 V CA 2.158 64.394 62.300 -0.108 0.000 1.035 345 V CB -0.784 31.030 31.823 -0.014 0.000 0.658 345 V HN 0.536 nan 8.190 nan 0.000 0.452 346 T N 0.117 114.663 114.554 -0.013 0.000 2.665 346 T HA -0.209 4.140 4.350 -0.003 0.000 0.268 346 T C 1.938 176.637 174.700 -0.001 0.000 1.035 346 T CA 1.891 64.008 62.100 0.028 0.000 1.151 346 T CB -0.299 68.632 68.868 0.105 0.000 0.862 346 T HN 0.272 nan 8.240 nan 0.000 0.438 347 V N 1.292 121.194 119.914 -0.020 0.000 2.343 347 V HA -0.193 3.925 4.120 -0.003 0.000 0.247 347 V C 2.757 178.798 176.094 -0.089 0.000 1.051 347 V CA 2.049 64.337 62.300 -0.020 0.000 1.036 347 V CB -1.100 30.732 31.823 0.015 0.000 0.654 347 V HN 0.548 nan 8.190 nan 0.000 0.451 348 T N 0.294 114.726 114.554 -0.203 0.000 2.674 348 T HA -0.127 4.221 4.350 -0.003 0.000 0.265 348 T C 1.810 176.426 174.700 -0.141 0.000 1.039 348 T CA 1.889 63.869 62.100 -0.200 0.000 1.150 348 T CB -0.257 68.438 68.868 -0.289 0.000 0.864 348 T HN 0.347 nan 8.240 nan 0.000 0.427 349 I N 1.264 121.753 120.570 -0.135 0.000 2.202 349 I HA -0.155 4.013 4.170 -0.003 0.000 0.242 349 I C 2.957 178.922 176.117 -0.253 0.000 1.091 349 I CA 1.083 62.293 61.300 -0.150 0.000 1.368 349 I CB -0.554 37.383 38.000 -0.106 0.000 1.058 349 I HN 0.183 nan 8.210 nan 0.000 0.410 350 A N 1.116 123.794 122.820 -0.237 0.000 1.883 350 A HA -0.189 4.130 4.320 -0.003 0.000 0.217 350 A C 2.442 179.836 177.584 -0.316 0.000 1.186 350 A CA 2.111 53.915 52.037 -0.389 0.000 0.624 350 A CB -1.579 17.401 19.000 -0.034 0.000 0.822 350 A HN 0.480 nan 8.150 nan 0.000 0.444 351 G N -0.318 108.409 108.800 -0.122 0.000 2.462 351 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.220 351 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.220 351 G C 1.776 176.617 174.900 -0.098 0.000 1.121 351 G CA 1.659 46.734 45.100 -0.042 0.000 0.758 351 G HN 0.952 nan 8.290 nan 0.000 0.559 352 S N -0.160 115.445 115.700 -0.158 0.000 2.562 352 S HA 0.091 4.559 4.470 -0.003 0.000 0.221 352 S C 1.257 175.738 174.600 -0.198 0.000 0.975 352 S CA 0.076 58.190 58.200 -0.143 0.000 0.918 352 S CB 0.034 63.163 63.200 -0.119 0.000 0.772 352 S HN 0.212 nan 8.310 nan 0.000 0.531 353 N N 2.182 120.679 118.700 -0.338 0.000 2.453 353 N HA 0.268 5.007 4.740 -0.003 0.000 0.270 353 N C 0.353 175.609 175.510 -0.423 0.000 1.195 353 N CA 0.076 52.881 53.050 -0.409 0.000 0.902 353 N CB 0.721 38.787 38.487 -0.702 0.000 1.186 353 N HN 0.535 nan 8.380 nan 0.000 0.510 354 G N -0.338 108.290 108.800 -0.288 0.000 2.527 354 G HA2 0.212 4.170 3.960 -0.003 0.000 0.248 354 G HA3 0.212 4.170 3.960 -0.003 0.000 0.248 354 G C -0.788 173.874 174.900 -0.395 0.000 1.231 354 G CA -0.084 44.874 45.100 -0.235 0.000 0.838 354 G HN 0.409 nan 8.290 nan 0.000 0.570 355 H N 0.933 120.059 119.070 0.093 0.000 2.744 355 H HA 0.411 4.966 4.556 -0.002 0.000 0.339 355 H C 0.848 176.206 175.328 0.050 0.000 1.004 355 H CA -0.986 55.102 56.048 0.067 0.000 1.257 355 H CB 1.537 31.343 29.762 0.074 0.000 1.552 355 H HN 0.485 nan 8.280 nan 0.000 0.522 356 L N 0.542 121.850 121.223 0.142 0.000 5.352 356 L HA -0.441 3.897 4.340 -0.003 0.000 0.053 356 L C 1.379 178.296 176.870 0.079 0.000 2.872 356 L CA 1.316 56.208 54.840 0.088 0.000 1.575 356 L CB -0.744 41.363 42.059 0.080 0.000 2.871 356 L HN 0.577 nan 8.230 nan 0.000 0.934 357 E N -0.180 120.070 120.200 0.082 0.000 2.418 357 E HA 0.208 4.556 4.350 -0.003 0.000 0.197 357 E C -0.206 176.439 176.600 0.075 0.000 1.026 357 E CA 0.484 56.940 56.400 0.093 0.000 0.862 357 E CB 0.127 29.886 29.700 0.098 0.000 0.799 357 E HN 0.245 nan 8.360 nan 0.000 0.518 358 L N 0.592 121.858 121.223 0.071 0.000 2.505 358 L HA 0.342 4.680 4.340 -0.003 0.000 0.266 358 L C -1.420 175.491 176.870 0.069 0.000 0.954 358 L CA -0.549 54.324 54.840 0.055 0.000 0.852 358 L CB 1.822 43.913 42.059 0.053 0.000 1.282 358 L HN -0.194 nan 8.230 nan 0.000 0.403 359 N N 3.706 122.435 118.700 0.048 0.000 2.406 359 N HA 0.210 4.948 4.740 -0.003 0.000 0.251 359 N C -0.306 175.313 175.510 0.182 0.000 1.069 359 N CA -0.101 53.019 53.050 0.116 0.000 0.947 359 N CB 1.410 39.954 38.487 0.095 0.000 1.111 359 N HN 0.493 nan 8.380 nan 0.000 0.497 360 V N 2.162 122.187 119.914 0.185 0.000 2.812 360 V HA 0.465 4.584 4.120 -0.003 0.000 0.344 360 V C -0.432 175.557 176.094 -0.174 0.000 1.244 360 V CA -0.368 61.939 62.300 0.012 0.000 1.447 360 V CB -1.463 30.328 31.823 -0.055 0.000 1.534 360 V HN 0.418 nan 8.190 nan 0.000 0.590 361 F N 0.139 120.121 119.950 0.052 0.000 2.810 361 F HA 0.472 4.998 4.527 -0.003 0.000 0.353 361 F C 1.628 177.451 175.800 0.039 0.000 1.227 361 F CA -0.508 57.524 58.000 0.053 0.000 1.210 361 F CB 0.886 39.927 39.000 0.069 0.000 1.039 361 F HN 0.108 nan 8.300 nan 0.000 0.509 362 K N 0.414 120.875 120.400 0.101 0.000 2.031 362 K HA -0.030 4.288 4.320 -0.003 0.000 0.205 362 K C -0.842 175.809 176.600 0.084 0.000 1.049 362 K CA 1.251 57.584 56.287 0.077 0.000 0.939 362 K CB -1.094 31.465 32.500 0.097 0.000 0.717 362 K HN 0.166 nan 8.250 nan 0.000 0.438 363 P HA -0.174 nan 4.420 nan 0.000 0.215 363 P C 1.656 178.928 177.300 -0.047 0.000 1.153 363 P CA 0.903 63.971 63.100 -0.053 0.000 0.853 363 P CB 0.058 31.591 31.700 -0.279 0.000 0.788 364 V N -0.649 119.245 119.914 -0.033 0.000 2.427 364 V HA -0.204 3.915 4.120 -0.003 0.000 0.248 364 V C 2.083 178.272 176.094 0.158 0.000 1.051 364 V CA 1.483 63.817 62.300 0.058 0.000 1.048 364 V CB -0.951 31.032 31.823 0.267 0.000 0.666 364 V HN -0.044 nan 8.190 nan 0.000 0.456 365 I N -0.405 120.244 120.570 0.131 0.000 2.113 365 I HA -0.207 3.962 4.170 -0.003 0.000 0.238 365 I C 2.325 178.478 176.117 0.059 0.000 1.070 365 I CA 2.026 63.380 61.300 0.090 0.000 1.332 365 I CB -0.394 37.630 38.000 0.040 0.000 1.044 365 I HN 0.356 nan 8.210 nan 0.000 0.402 366 I N -0.017 120.578 120.570 0.042 0.000 2.394 366 I HA -0.311 3.857 4.170 -0.003 0.000 0.251 366 I C 2.331 178.473 176.117 0.041 0.000 1.136 366 I CA 1.468 62.774 61.300 0.010 0.000 1.425 366 I CB -0.599 37.387 38.000 -0.023 0.000 1.079 366 I HN 0.227 nan 8.210 nan 0.000 0.425 367 Y N 1.417 121.685 120.300 -0.053 0.000 2.145 367 Y HA -0.247 4.301 4.550 -0.003 0.000 0.286 367 Y C 2.381 178.274 175.900 -0.012 0.000 1.145 367 Y CA 2.103 60.163 58.100 -0.067 0.000 1.148 367 Y CB -0.647 37.718 38.460 -0.159 0.000 0.981 367 Y HN 0.252 nan 8.280 nan 0.000 0.507 368 N N 0.375 119.035 118.700 -0.066 0.000 2.084 368 N HA -0.191 4.547 4.740 -0.003 0.000 0.190 368 N C 1.869 177.332 175.510 -0.078 0.000 1.030 368 N CA 1.735 54.716 53.050 -0.115 0.000 0.849 368 N CB -0.166 38.350 38.487 0.049 0.000 1.012 368 N HN 0.340 nan 8.380 nan 0.000 0.423 369 I N 1.899 122.463 120.570 -0.011 0.000 2.127 369 I HA -0.249 3.919 4.170 -0.003 0.000 0.241 369 I C 2.385 178.499 176.117 -0.006 0.000 1.075 369 I CA 1.100 62.419 61.300 0.031 0.000 1.334 369 I CB -0.993 37.020 38.000 0.022 0.000 1.040 369 I HN 0.136 nan 8.210 nan 0.000 0.405 370 L N -0.103 121.084 121.223 -0.060 0.000 2.093 370 L HA -0.234 4.104 4.340 -0.003 0.000 0.208 370 L C 2.688 179.502 176.870 -0.093 0.000 1.085 370 L CA 1.233 56.032 54.840 -0.068 0.000 0.755 370 L CB -0.617 41.401 42.059 -0.069 0.000 0.904 370 L HN 0.367 nan 8.230 nan 0.000 0.435 371 Q N -0.128 119.558 119.800 -0.191 0.000 2.050 371 Q HA -0.198 4.140 4.340 -0.003 0.000 0.202 371 Q C 2.312 178.252 176.000 -0.100 0.000 0.980 371 Q CA 2.013 57.695 55.803 -0.202 0.000 0.840 371 Q CB 0.072 28.576 28.738 -0.390 0.000 0.898 371 Q HN 0.388 nan 8.270 nan 0.000 0.424 372 S N 0.560 116.217 115.700 -0.071 0.000 2.370 372 S HA -0.146 4.322 4.470 -0.003 0.000 0.226 372 S C 1.841 176.441 174.600 -0.001 0.000 1.033 372 S CA 1.296 59.483 58.200 -0.021 0.000 1.011 372 S CB -0.229 62.978 63.200 0.012 0.000 0.852 372 S HN 0.374 nan 8.310 nan 0.000 0.457 373 I N 1.096 121.678 120.570 0.020 0.000 2.202 373 I HA -0.175 3.993 4.170 -0.003 0.000 0.242 373 I C 2.662 178.788 176.117 0.015 0.000 1.091 373 I CA 1.278 62.601 61.300 0.040 0.000 1.368 373 I CB -0.289 37.752 38.000 0.068 0.000 1.058 373 I HN 0.339 nan 8.210 nan 0.000 0.410 374 E N 1.216 121.414 120.200 -0.003 0.000 2.077 374 E HA -0.208 4.141 4.350 -0.003 0.000 0.193 374 E C 2.359 178.960 176.600 0.000 0.000 0.989 374 E CA 1.153 57.552 56.400 -0.001 0.000 0.800 374 E CB 0.027 29.721 29.700 -0.010 0.000 0.746 374 E HN 0.422 nan 8.360 nan 0.000 0.452 375 L N 0.428 121.645 121.223 -0.010 0.000 2.056 375 L HA -0.171 4.167 4.340 -0.003 0.000 0.207 375 L C 2.598 179.462 176.870 -0.009 0.000 1.078 375 L CA 0.739 55.574 54.840 -0.009 0.000 0.749 375 L CB -0.372 41.675 42.059 -0.019 0.000 0.901 375 L HN 0.261 nan 8.230 nan 0.000 0.433 376 L N -0.865 120.350 121.223 -0.013 0.000 2.042 376 L HA -0.223 4.116 4.340 -0.003 0.000 0.210 376 L C 2.720 179.590 176.870 -0.001 0.000 1.076 376 L CA 1.258 56.087 54.840 -0.018 0.000 0.749 376 L CB -0.473 41.572 42.059 -0.022 0.000 0.893 376 L HN 0.210 nan 8.230 nan 0.000 0.432 377 S N -0.509 115.197 115.700 0.011 0.000 2.345 377 S HA -0.166 4.302 4.470 -0.003 0.000 0.220 377 S C 1.562 176.180 174.600 0.030 0.000 1.031 377 S CA 1.290 59.504 58.200 0.023 0.000 0.996 377 S CB -0.288 62.927 63.200 0.026 0.000 0.882 377 S HN 0.415 nan 8.310 nan 0.000 0.445 378 D N 1.602 122.018 120.400 0.027 0.000 2.117 378 D HA -0.081 4.558 4.640 -0.003 0.000 0.197 378 D C 2.400 178.729 176.300 0.047 0.000 0.987 378 D CA 1.630 55.651 54.000 0.035 0.000 0.829 378 D CB -0.529 40.289 40.800 0.030 0.000 0.961 378 D HN 0.512 nan 8.370 nan 0.000 0.460 379 S N -0.098 115.624 115.700 0.035 0.000 2.387 379 S HA -0.079 4.390 4.470 -0.003 0.000 0.226 379 S C 2.252 176.897 174.600 0.074 0.000 1.026 379 S CA 0.668 58.893 58.200 0.043 0.000 0.972 379 S CB -0.635 62.566 63.200 0.001 0.000 0.814 379 S HN 0.080 nan 8.310 nan 0.000 0.477 380 V N 3.331 123.277 119.914 0.053 0.000 2.332 380 V HA -0.192 3.926 4.120 -0.003 0.000 0.248 380 V C 2.624 178.807 176.094 0.148 0.000 1.055 380 V CA 2.097 64.460 62.300 0.105 0.000 1.038 380 V CB -1.109 30.752 31.823 0.063 0.000 0.651 380 V HN 0.480 nan 8.190 nan 0.000 0.450 381 N N -0.100 118.655 118.700 0.090 0.000 2.069 381 N HA -0.162 4.576 4.740 -0.003 0.000 0.191 381 N C 2.169 177.708 175.510 0.047 0.000 1.031 381 N CA 1.875 54.961 53.050 0.059 0.000 0.852 381 N CB -0.540 37.972 38.487 0.042 0.000 1.018 381 N HN 0.444 nan 8.380 nan 0.000 0.423 382 S N -0.155 115.604 115.700 0.098 0.000 2.368 382 S HA -0.090 4.378 4.470 -0.003 0.000 0.224 382 S C 1.800 176.505 174.600 0.174 0.000 1.029 382 S CA 0.602 58.892 58.200 0.150 0.000 0.988 382 S CB -0.423 62.884 63.200 0.177 0.000 0.838 382 S HN 0.338 nan 8.310 nan 0.000 0.462 383 F N 1.984 121.947 119.950 0.021 0.000 2.171 383 F HA -0.036 4.490 4.527 -0.003 0.000 0.300 383 F C 2.018 177.801 175.800 -0.028 0.000 1.090 383 F CA 1.302 59.308 58.000 0.009 0.000 1.293 383 F CB -0.611 38.388 39.000 -0.003 0.000 1.013 383 F HN 0.061 nan 8.300 nan 0.000 0.486 384 V N -0.256 119.605 119.914 -0.089 0.000 2.270 384 V HA -0.291 3.827 4.120 -0.003 0.000 0.245 384 V C 2.363 178.220 176.094 -0.395 0.000 1.043 384 V CA 2.426 64.558 62.300 -0.279 0.000 1.014 384 V CB -1.072 30.653 31.823 -0.163 0.000 0.645 384 V HN 0.385 nan 8.190 nan 0.000 0.447 385 T N -0.882 113.464 114.554 -0.347 0.000 2.684 385 T HA -0.200 4.148 4.350 -0.003 0.000 0.267 385 T C 1.557 175.962 174.700 -0.491 0.000 1.036 385 T CA 1.676 63.487 62.100 -0.480 0.000 1.148 385 T CB -0.301 68.222 68.868 -0.575 0.000 0.863 385 T HN 0.529 nan 8.240 nan 0.000 0.436 386 H N -1.798 117.183 119.070 -0.148 0.000 2.594 386 H HA 0.439 4.993 4.556 -0.003 0.000 0.279 386 H C 1.498 176.735 175.328 -0.152 0.000 1.042 386 H CA -0.242 55.737 56.048 -0.114 0.000 1.177 386 H CB 0.253 29.982 29.762 -0.055 0.000 1.524 386 H HN 0.363 nan 8.280 nan 0.000 0.537 387 C N -0.959 118.223 119.300 -0.197 0.000 3.071 387 C HA 0.102 4.561 4.460 -0.003 0.000 0.408 387 C C 2.493 177.282 174.990 -0.335 0.000 1.708 387 C CA 0.288 59.138 59.018 -0.281 0.000 2.195 387 C CB -0.270 27.231 27.740 -0.399 0.000 2.436 387 C HN 0.155 nan 8.230 nan 0.000 0.572 388 V N 2.349 121.943 119.914 -0.533 0.000 2.295 388 V HA -0.190 3.928 4.120 -0.003 0.000 0.246 388 V C 2.529 178.518 176.094 -0.174 0.000 1.049 388 V CA 2.342 64.455 62.300 -0.310 0.000 1.024 388 V CB -0.867 30.783 31.823 -0.289 0.000 0.648 388 V HN 0.524 nan 8.190 nan 0.000 0.447 389 K N 0.124 120.350 120.400 -0.290 0.000 2.077 389 K HA -0.217 4.101 4.320 -0.003 0.000 0.213 389 K C 1.857 178.408 176.600 -0.081 0.000 1.051 389 K CA 1.889 58.026 56.287 -0.250 0.000 0.929 389 K CB -0.521 31.770 32.500 -0.349 0.000 0.715 389 K HN 0.591 nan 8.250 nan 0.000 0.451 390 G N 0.140 108.900 108.800 -0.066 0.000 3.233 390 G HA2 0.137 4.095 3.960 -0.003 0.000 0.234 390 G HA3 0.137 4.095 3.960 -0.003 0.000 0.234 390 G C 0.306 175.243 174.900 0.062 0.000 1.137 390 G CA -0.414 44.691 45.100 0.007 0.000 0.763 390 G HN 0.040 nan 8.290 nan 0.000 0.549 391 L N 1.568 122.834 121.223 0.072 0.000 2.578 391 L HA 0.128 4.466 4.340 -0.003 0.000 0.279 391 L C -0.202 176.806 176.870 0.230 0.000 1.227 391 L CA 0.454 55.382 54.840 0.146 0.000 0.900 391 L CB 0.539 42.732 42.059 0.224 0.000 1.144 391 L HN 0.107 nan 8.230 nan 0.000 0.496 392 E N 4.775 125.078 120.200 0.173 0.000 2.293 392 E HA 0.439 4.787 4.350 -0.003 0.000 0.270 392 E C -2.446 174.131 176.600 -0.038 0.000 0.879 392 E CA -2.009 54.470 56.400 0.132 0.000 0.756 392 E CB 2.024 31.803 29.700 0.132 0.000 1.208 392 E HN 0.239 nan 8.360 nan 0.000 0.428 393 P HA 0.186 nan 4.420 nan 0.000 0.279 393 P C -0.429 176.785 177.300 -0.144 0.000 1.239 393 P CA -0.515 62.397 63.100 -0.314 0.000 0.789 393 P CB 0.662 32.007 31.700 -0.591 0.000 0.933 394 N N 3.188 121.830 118.700 -0.096 0.000 2.602 394 N HA 0.144 4.882 4.740 -0.003 0.000 0.238 394 N C 1.338 176.803 175.510 -0.074 0.000 1.084 394 N CA -0.212 52.800 53.050 -0.064 0.000 0.952 394 N CB 0.232 38.702 38.487 -0.029 0.000 1.244 394 N HN 0.407 nan 8.380 nan 0.000 0.512 395 I N 0.832 121.355 120.570 -0.078 0.000 2.252 395 I HA -0.240 3.928 4.170 -0.003 0.000 0.245 395 I C 2.253 178.342 176.117 -0.047 0.000 1.102 395 I CA 0.869 62.125 61.300 -0.073 0.000 1.385 395 I CB -0.023 37.939 38.000 -0.064 0.000 1.064 395 I HN 0.411 nan 8.210 nan 0.000 0.414 396 A N 0.890 123.687 122.820 -0.038 0.000 1.902 396 A HA -0.260 4.058 4.320 -0.003 0.000 0.217 396 A C 2.343 179.912 177.584 -0.026 0.000 1.181 396 A CA 1.977 53.997 52.037 -0.029 0.000 0.623 396 A CB -0.514 18.470 19.000 -0.027 0.000 0.818 396 A HN 0.298 nan 8.150 nan 0.000 0.443 397 R N 0.229 120.712 120.500 -0.027 0.000 2.092 397 R HA 0.035 4.373 4.340 -0.003 0.000 0.231 397 R C 1.718 178.006 176.300 -0.020 0.000 1.119 397 R CA 1.649 57.737 56.100 -0.021 0.000 0.970 397 R CB -0.826 29.464 30.300 -0.017 0.000 0.864 397 R HN 0.542 nan 8.270 nan 0.000 0.440 398 I N 0.822 121.373 120.570 -0.032 0.000 2.226 398 I HA -0.305 3.863 4.170 -0.003 0.000 0.245 398 I C 1.532 177.639 176.117 -0.016 0.000 1.100 398 I CA 1.321 62.602 61.300 -0.031 0.000 1.374 398 I CB -0.371 37.594 38.000 -0.058 0.000 1.057 398 I HN 0.251 nan 8.210 nan 0.000 0.413 399 N N 0.273 118.963 118.700 -0.016 0.000 2.106 399 N HA -0.123 4.616 4.740 -0.003 0.000 0.188 399 N C 1.858 177.367 175.510 -0.003 0.000 1.029 399 N CA 1.765 54.813 53.050 -0.004 0.000 0.848 399 N CB -0.710 37.773 38.487 -0.007 0.000 1.007 399 N HN 0.269 nan 8.380 nan 0.000 0.423 400 T N 2.444 116.992 114.554 -0.011 0.000 2.624 400 T HA -0.109 4.240 4.350 -0.003 0.000 0.268 400 T C 2.165 176.861 174.700 -0.007 0.000 1.041 400 T CA 1.021 63.113 62.100 -0.014 0.000 1.159 400 T CB -0.466 68.393 68.868 -0.015 0.000 0.863 400 T HN 0.140 nan 8.240 nan 0.000 0.434 401 L N 0.345 121.566 121.223 -0.003 0.000 2.046 401 L HA -0.098 4.240 4.340 -0.003 0.000 0.208 401 L C 2.883 179.762 176.870 0.014 0.000 1.077 401 L CA 1.363 56.205 54.840 0.004 0.000 0.747 401 L CB -0.507 41.555 42.059 0.005 0.000 0.896 401 L HN 0.181 nan 8.230 nan 0.000 0.432 402 R N 0.239 120.751 120.500 0.020 0.000 2.083 402 R HA -0.201 4.137 4.340 -0.003 0.000 0.237 402 R C 1.749 178.082 176.300 0.057 0.000 1.137 402 R CA 2.001 58.125 56.100 0.039 0.000 0.951 402 R CB -0.203 30.125 30.300 0.045 0.000 0.851 402 R HN 0.344 nan 8.270 nan 0.000 0.434 403 D N 0.182 120.606 120.400 0.041 0.000 2.312 403 D HA -0.091 4.547 4.640 -0.003 0.000 0.211 403 D C 1.403 177.709 176.300 0.009 0.000 0.964 403 D CA 0.927 54.943 54.000 0.028 0.000 0.877 403 D CB 0.107 40.884 40.800 -0.039 0.000 0.924 403 D HN 0.324 nan 8.370 nan 0.000 0.515 404 K N 0.375 120.778 120.400 0.005 0.000 2.288 404 K HA 0.012 4.330 4.320 -0.003 0.000 0.201 404 K C 0.961 177.567 176.600 0.010 0.000 1.048 404 K CA 0.002 56.286 56.287 -0.005 0.000 0.956 404 K CB 0.152 32.647 32.500 -0.008 0.000 0.746 404 K HN -0.140 nan 8.250 nan 0.000 0.461 405 S N 1.175 116.894 115.700 0.032 0.000 2.498 405 S HA 0.035 4.503 4.470 -0.003 0.000 0.281 405 S C 1.024 175.655 174.600 0.052 0.000 1.265 405 S CA -0.495 57.729 58.200 0.040 0.000 1.071 405 S CB 0.345 63.573 63.200 0.046 0.000 0.894 405 S HN 0.065 nan 8.310 nan 0.000 0.491 406 L N 5.477 126.727 121.223 0.044 0.000 2.291 406 L HA 0.110 4.448 4.340 -0.003 0.000 0.214 406 L C 2.023 178.936 176.870 0.072 0.000 1.120 406 L CA 1.330 56.209 54.840 0.065 0.000 0.799 406 L CB -0.402 41.706 42.059 0.081 0.000 0.925 406 L HN 0.691 nan 8.230 nan 0.000 0.446 407 M N -1.330 118.304 119.600 0.055 0.000 2.618 407 M HA 0.015 4.493 4.480 -0.003 0.000 0.240 407 M C 1.857 178.177 176.300 0.033 0.000 1.123 407 M CA 0.644 55.970 55.300 0.043 0.000 1.060 407 M CB -0.705 31.916 32.600 0.035 0.000 1.535 407 M HN 0.232 nan 8.290 nan 0.000 0.507 408 L N -0.861 120.390 121.223 0.047 0.000 2.191 408 L HA -0.164 4.174 4.340 -0.003 0.000 0.212 408 L C 2.324 179.187 176.870 -0.012 0.000 1.103 408 L CA 0.477 55.333 54.840 0.026 0.000 0.769 408 L CB -0.753 41.365 42.059 0.099 0.000 0.908 408 L HN 0.073 nan 8.230 nan 0.000 0.438 409 V N 0.433 120.358 119.914 0.019 0.000 2.313 409 V HA -0.362 3.756 4.120 -0.003 0.000 0.253 409 V C 2.601 178.671 176.094 -0.040 0.000 1.070 409 V CA 2.613 64.912 62.300 -0.001 0.000 1.057 409 V CB -1.052 30.791 31.823 0.033 0.000 0.653 409 V HN 0.698 nan 8.190 nan 0.000 0.450 410 T N -2.897 111.643 114.554 -0.024 0.000 3.085 410 T HA -0.012 4.337 4.350 -0.003 0.000 0.263 410 T C 1.566 176.219 174.700 -0.079 0.000 1.127 410 T CA 1.078 63.159 62.100 -0.033 0.000 1.103 410 T CB 0.082 68.954 68.868 0.006 0.000 0.921 410 T HN 0.319 nan 8.240 nan 0.000 0.510 411 V N 0.951 120.808 119.914 -0.094 0.000 2.788 411 V HA 0.163 4.281 4.120 -0.003 0.000 0.251 411 V C 2.420 178.405 176.094 -0.181 0.000 1.068 411 V CA 0.757 62.981 62.300 -0.127 0.000 1.090 411 V CB -0.566 31.180 31.823 -0.127 0.000 0.710 411 V HN 0.433 nan 8.190 nan 0.000 0.467 412 L N -0.010 121.095 121.223 -0.197 0.000 2.240 412 L HA -0.050 4.288 4.340 -0.003 0.000 0.211 412 L C 2.173 178.897 176.870 -0.242 0.000 1.106 412 L CA 1.275 55.978 54.840 -0.228 0.000 0.793 412 L CB -0.754 41.181 42.059 -0.207 0.000 0.927 412 L HN 0.387 nan 8.230 nan 0.000 0.446 413 N N 0.292 118.825 118.700 -0.278 0.000 2.036 413 N HA -0.190 4.548 4.740 -0.003 0.000 0.195 413 N C -1.000 174.211 175.510 -0.498 0.000 1.037 413 N CA 1.585 54.346 53.050 -0.481 0.000 0.855 413 N CB -0.724 37.333 38.487 -0.717 0.000 1.033 413 N HN 0.255 nan 8.380 nan 0.000 0.423 414 P HA -0.078 nan 4.420 nan 0.000 0.221 414 P C 1.091 178.285 177.300 -0.176 0.000 1.150 414 P CA 1.550 64.498 63.100 -0.253 0.000 0.800 414 P CB -0.187 31.412 31.700 -0.168 0.000 0.787 415 H N -0.727 118.240 119.070 -0.171 0.000 2.343 415 H HA 0.193 4.747 4.556 -0.003 0.000 0.303 415 H C 1.955 177.213 175.328 -0.116 0.000 1.068 415 H CA 1.821 57.793 56.048 -0.127 0.000 1.359 415 H CB -1.217 28.466 29.762 -0.132 0.000 1.402 415 H HN 0.150 nan 8.280 nan 0.000 0.515 416 I N -0.465 120.012 120.570 -0.156 0.000 3.941 416 I HA 0.581 4.749 4.170 -0.003 0.000 0.321 416 I C 1.734 177.760 176.117 -0.153 0.000 1.284 416 I CA 0.944 62.155 61.300 -0.148 0.000 1.226 416 I CB -0.742 37.130 38.000 -0.214 0.000 1.045 416 I HN 1.488 nan 8.210 nan 0.000 0.420 417 G N -1.704 106.988 108.800 -0.179 0.000 2.712 417 G HA2 -0.138 3.820 3.960 -0.003 0.000 0.686 417 G HA3 -0.138 3.820 3.960 -0.003 0.000 0.686 417 G C -0.043 174.764 174.900 -0.156 0.000 1.181 417 G CA 0.020 45.036 45.100 -0.140 0.000 0.762 417 G HN 0.542 nan 8.290 nan 0.000 0.641 418 Y N 0.647 120.912 120.300 -0.057 0.000 2.145 418 Y HA -0.117 4.431 4.550 -0.003 0.000 0.286 418 Y C 2.702 178.565 175.900 -0.062 0.000 1.145 418 Y CA 2.224 60.292 58.100 -0.055 0.000 1.148 418 Y CB -0.004 38.434 38.460 -0.035 0.000 0.981 418 Y HN 0.761 nan 8.280 nan 0.000 0.507 419 D N -0.426 120.041 120.400 0.111 0.000 2.097 419 D HA -0.181 4.457 4.640 -0.003 0.000 0.197 419 D C 2.165 178.452 176.300 -0.022 0.000 0.984 419 D CA 1.633 55.664 54.000 0.051 0.000 0.826 419 D CB -0.519 40.315 40.800 0.056 0.000 0.973 419 D HN 0.370 nan 8.370 nan 0.000 0.460 420 N N 0.088 118.724 118.700 -0.106 0.000 2.166 420 N HA -0.108 4.630 4.740 -0.003 0.000 0.186 420 N C 2.019 177.288 175.510 -0.402 0.000 1.019 420 N CA 2.048 54.884 53.050 -0.356 0.000 0.856 420 N CB -0.953 37.179 38.487 -0.592 0.000 0.993 420 N HN 0.320 nan 8.380 nan 0.000 0.426 421 A N 0.309 122.978 122.820 -0.252 0.000 1.930 421 A HA 0.369 4.688 4.320 -0.003 0.000 0.217 421 A C 2.784 180.326 177.584 -0.070 0.000 1.175 421 A CA 1.925 53.862 52.037 -0.167 0.000 0.627 421 A CB -0.822 18.098 19.000 -0.134 0.000 0.815 421 A HN 0.984 nan 8.150 nan 0.000 0.443 422 A N 0.050 122.850 122.820 -0.032 0.000 1.902 422 A HA -0.178 4.141 4.320 -0.003 0.000 0.217 422 A C 2.106 179.696 177.584 0.010 0.000 1.181 422 A CA 1.816 53.856 52.037 0.005 0.000 0.623 422 A CB -0.426 18.587 19.000 0.021 0.000 0.818 422 A HN 0.546 nan 8.150 nan 0.000 0.443 423 K N -0.511 119.890 120.400 0.002 0.000 2.057 423 K HA -0.058 4.260 4.320 -0.003 0.000 0.207 423 K C 1.808 178.448 176.600 0.067 0.000 1.049 423 K CA 1.491 57.809 56.287 0.051 0.000 0.931 423 K CB -0.375 32.192 32.500 0.111 0.000 0.714 423 K HN 0.546 nan 8.250 nan 0.000 0.440 424 I N 1.019 121.604 120.570 0.024 0.000 2.179 424 I HA -0.278 3.891 4.170 -0.003 0.000 0.242 424 I C 2.513 178.681 176.117 0.085 0.000 1.088 424 I CA 1.222 62.560 61.300 0.063 0.000 1.357 424 I CB -0.366 37.653 38.000 0.033 0.000 1.051 424 I HN 0.141 nan 8.210 nan 0.000 0.409 425 A N 0.344 123.213 122.820 0.080 0.000 1.969 425 A HA -0.220 4.098 4.320 -0.003 0.000 0.218 425 A C 2.391 180.084 177.584 0.182 0.000 1.169 425 A CA 1.541 53.659 52.037 0.135 0.000 0.635 425 A CB -0.448 18.618 19.000 0.109 0.000 0.810 425 A HN 0.331 nan 8.150 nan 0.000 0.445 426 K N -0.351 120.108 120.400 0.099 0.000 2.025 426 K HA -0.209 4.110 4.320 -0.003 0.000 0.207 426 K C 2.036 178.703 176.600 0.112 0.000 1.049 426 K CA 1.720 58.055 56.287 0.081 0.000 0.933 426 K CB -0.127 32.399 32.500 0.044 0.000 0.714 426 K HN 0.402 nan 8.250 nan 0.000 0.438 427 E N 0.438 120.697 120.200 0.098 0.000 2.110 427 E HA -0.144 4.204 4.350 -0.003 0.000 0.193 427 E C 1.567 178.215 176.600 0.080 0.000 0.988 427 E CA 1.511 57.963 56.400 0.086 0.000 0.804 427 E CB -0.168 29.585 29.700 0.088 0.000 0.745 427 E HN 0.399 nan 8.360 nan 0.000 0.458 428 A N -0.745 122.129 122.820 0.090 0.000 1.969 428 A HA -0.152 4.167 4.320 -0.003 0.000 0.218 428 A C 1.790 179.378 177.584 0.008 0.000 1.169 428 A CA 1.707 53.768 52.037 0.041 0.000 0.635 428 A CB -0.728 18.291 19.000 0.033 0.000 0.810 428 A HN 0.376 nan 8.150 nan 0.000 0.445 429 H N -0.585 118.495 119.070 0.017 0.000 2.372 429 H HA 0.078 4.632 4.556 -0.003 0.000 0.301 429 H C 2.536 177.871 175.328 0.012 0.000 1.065 429 H CA 2.304 58.360 56.048 0.013 0.000 1.364 429 H CB 0.060 29.831 29.762 0.014 0.000 1.406 429 H HN 0.519 nan 8.280 nan 0.000 0.521 430 K N 0.045 120.525 120.400 0.134 0.000 1.984 430 K HA -0.125 4.194 4.320 -0.003 0.000 0.209 430 K C 2.472 179.098 176.600 0.044 0.000 1.046 430 K CA 1.716 58.050 56.287 0.077 0.000 0.934 430 K CB -1.873 30.665 32.500 0.064 0.000 0.717 430 K HN 0.594 nan 8.250 nan 0.000 0.438 431 Y N -0.077 120.243 120.300 0.034 0.000 2.544 431 Y HA 0.395 4.943 4.550 -0.003 0.000 0.286 431 Y C 2.402 178.301 175.900 -0.001 0.000 1.141 431 Y CA 0.660 58.769 58.100 0.015 0.000 1.299 431 Y CB -0.785 37.683 38.460 0.013 0.000 1.030 431 Y HN 1.109 nan 8.280 nan 0.000 0.543 432 G N -0.801 107.992 108.800 -0.012 0.000 2.198 432 G HA2 0.127 4.085 3.960 -0.003 0.000 0.257 432 G HA3 0.127 4.085 3.960 -0.003 0.000 0.257 432 G C 0.103 174.973 174.900 -0.050 0.000 1.042 432 G CA 0.466 45.542 45.100 -0.041 0.000 0.791 432 G HN 1.851 nan 8.290 nan 0.000 0.502 433 I N -0.495 120.047 120.570 -0.046 0.000 3.205 433 I HA 0.952 5.120 4.170 -0.003 0.000 0.310 433 I C 1.293 177.373 176.117 -0.062 0.000 1.089 433 I CA -0.059 61.212 61.300 -0.048 0.000 1.023 433 I CB 0.669 38.648 38.000 -0.035 0.000 1.269 433 I HN 1.043 nan 8.210 nan 0.000 0.512 434 T N -0.295 114.218 114.554 -0.069 0.000 2.766 434 T HA 0.426 4.774 4.350 -0.003 0.000 0.295 434 T C 1.109 175.763 174.700 -0.076 0.000 1.024 434 T CA 0.118 62.170 62.100 -0.081 0.000 1.018 434 T CB 0.506 69.306 68.868 -0.113 0.000 1.002 434 T HN 0.664 nan 8.240 nan 0.000 0.532 435 L N 0.288 121.478 121.223 -0.055 0.000 2.141 435 L HA -0.008 4.331 4.340 -0.003 0.000 0.209 435 L C 2.979 179.761 176.870 -0.146 0.000 1.094 435 L CA 1.404 56.249 54.840 0.008 0.000 0.763 435 L CB -0.516 41.647 42.059 0.174 0.000 0.908 435 L HN 0.835 nan 8.230 nan 0.000 0.437 436 K N 0.632 120.717 120.400 -0.525 0.000 2.026 436 K HA -0.221 4.097 4.320 -0.003 0.000 0.208 436 K C 2.220 178.610 176.600 -0.349 0.000 1.048 436 K CA 1.828 57.586 56.287 -0.882 0.000 0.929 436 K CB -0.005 31.915 32.500 -0.966 0.000 0.713 436 K HN 0.306 nan 8.250 nan 0.000 0.439 437 E N 0.497 120.567 120.200 -0.216 0.000 2.110 437 E HA -0.103 4.245 4.350 -0.003 0.000 0.193 437 E C 1.821 178.391 176.600 -0.050 0.000 0.988 437 E CA 1.367 57.701 56.400 -0.110 0.000 0.804 437 E CB -0.761 28.888 29.700 -0.084 0.000 0.745 437 E HN 0.592 nan 8.360 nan 0.000 0.458 438 A N 0.536 123.338 122.820 -0.031 0.000 2.014 438 A HA 0.385 4.703 4.320 -0.003 0.000 0.218 438 A C 2.752 180.385 177.584 0.082 0.000 1.163 438 A CA 1.832 53.887 52.037 0.031 0.000 0.652 438 A CB -0.439 18.588 19.000 0.045 0.000 0.808 438 A HN 0.883 nan 8.150 nan 0.000 0.449 439 A N -0.058 122.808 122.820 0.077 0.000 1.898 439 A HA -0.133 4.185 4.320 -0.003 0.000 0.216 439 A C 2.136 179.810 177.584 0.149 0.000 1.181 439 A CA 1.833 53.972 52.037 0.170 0.000 0.620 439 A CB -0.386 18.757 19.000 0.238 0.000 0.819 439 A HN 0.493 nan 8.150 nan 0.000 0.442 440 K N -0.198 120.237 120.400 0.059 0.000 2.103 440 K HA -0.129 4.189 4.320 -0.003 0.000 0.204 440 K C 2.161 178.781 176.600 0.034 0.000 1.052 440 K CA 1.515 57.826 56.287 0.040 0.000 0.945 440 K CB -0.162 32.336 32.500 -0.002 0.000 0.722 440 K HN 0.432 nan 8.250 nan 0.000 0.443 441 K N 0.735 121.154 120.400 0.032 0.000 2.063 441 K HA -0.109 4.209 4.320 -0.003 0.000 0.208 441 K C 1.651 178.268 176.600 0.030 0.000 1.048 441 K CA 1.288 57.590 56.287 0.025 0.000 0.928 441 K CB -0.002 32.514 32.500 0.026 0.000 0.713 441 K HN 0.172 nan 8.250 nan 0.000 0.442 442 L N 0.084 121.349 121.223 0.070 0.000 2.612 442 L HA 0.072 4.410 4.340 -0.003 0.000 0.230 442 L C 0.888 177.708 176.870 -0.083 0.000 1.140 442 L CA 0.542 55.409 54.840 0.045 0.000 0.896 442 L CB -1.025 41.158 42.059 0.206 0.000 1.065 442 L HN 0.490 nan 8.230 nan 0.000 0.447 443 N N -0.574 118.109 118.700 -0.029 0.000 2.741 443 N HA -0.291 4.447 4.740 -0.003 0.000 0.250 443 N C 0.696 176.148 175.510 -0.097 0.000 1.115 443 N CA 1.593 54.601 53.050 -0.071 0.000 0.724 443 N CB -2.666 35.749 38.487 -0.120 0.000 1.090 443 N HN 0.359 nan 8.380 nan 0.000 0.558 444 F N -1.475 118.495 119.950 0.034 0.000 2.317 444 F HA 0.561 5.087 4.527 -0.003 0.000 0.293 444 F C 1.075 176.903 175.800 0.047 0.000 1.085 444 F CA 0.777 58.800 58.000 0.039 0.000 1.390 444 F CB 0.563 39.592 39.000 0.048 0.000 1.077 444 F HN 0.432 nan 8.300 nan 0.000 0.517 445 L N -0.596 120.780 121.223 0.255 0.000 2.588 445 L HA 0.245 4.584 4.340 -0.003 0.000 0.263 445 L C -0.034 176.933 176.870 0.161 0.000 0.935 445 L CA -0.718 54.244 54.840 0.204 0.000 0.891 445 L CB 1.470 43.680 42.059 0.252 0.000 1.318 445 L HN -0.017 nan 8.230 nan 0.000 0.409 446 S N 1.777 117.550 115.700 0.121 0.000 2.641 446 S HA 0.548 5.016 4.470 -0.003 0.000 0.261 446 S C 1.124 175.787 174.600 0.105 0.000 1.257 446 S CA 0.429 58.680 58.200 0.086 0.000 0.983 446 S CB 0.919 64.155 63.200 0.061 0.000 0.990 446 S HN 0.788 nan 8.310 nan 0.000 0.572 447 E N -0.323 119.909 120.200 0.054 0.000 2.208 447 E HA 0.065 4.414 4.350 -0.003 0.000 0.193 447 E C 2.090 178.743 176.600 0.089 0.000 0.988 447 E CA 1.544 57.966 56.400 0.037 0.000 0.828 447 E CB -1.712 27.982 29.700 -0.011 0.000 0.763 447 E HN 0.950 nan 8.360 nan 0.000 0.478 448 E N 0.889 121.136 120.200 0.079 0.000 2.102 448 E HA -0.057 4.291 4.350 -0.003 0.000 0.190 448 E C 1.908 178.562 176.600 0.090 0.000 0.971 448 E CA 0.884 57.329 56.400 0.074 0.000 0.821 448 E CB -0.404 29.323 29.700 0.046 0.000 0.777 448 E HN 0.741 nan 8.360 nan 0.000 0.460 449 E N -0.959 119.298 120.200 0.096 0.000 2.150 449 E HA -0.027 4.322 4.350 -0.003 0.000 0.193 449 E C 1.842 178.503 176.600 0.102 0.000 0.985 449 E CA 0.951 57.401 56.400 0.083 0.000 0.814 449 E CB -0.230 29.517 29.700 0.078 0.000 0.752 449 E HN 0.595 nan 8.360 nan 0.000 0.466 450 F N 2.006 121.961 119.950 0.009 0.000 2.113 450 F HA -0.184 4.341 4.527 -0.003 0.000 0.297 450 F C 1.749 177.548 175.800 -0.002 0.000 1.103 450 F CA 1.393 59.395 58.000 0.003 0.000 1.248 450 F CB 0.168 39.172 39.000 0.007 0.000 0.999 450 F HN -0.116 nan 8.300 nan 0.000 0.475 451 D N 0.612 121.174 120.400 0.270 0.000 2.219 451 D HA -0.126 4.513 4.640 -0.003 0.000 0.205 451 D C 2.374 178.696 176.300 0.037 0.000 0.970 451 D CA 1.622 55.717 54.000 0.157 0.000 0.851 451 D CB -0.306 40.574 40.800 0.133 0.000 0.943 451 D HN 0.434 nan 8.370 nan 0.000 0.488 452 K N 0.941 121.352 120.400 0.017 0.000 2.062 452 K HA 0.019 4.337 4.320 -0.003 0.000 0.205 452 K C 2.385 178.953 176.600 -0.053 0.000 1.051 452 K CA 1.363 57.644 56.287 -0.011 0.000 0.941 452 K CB -1.563 30.936 32.500 -0.001 0.000 0.719 452 K HN 0.243 nan 8.250 nan 0.000 0.440 453 I N 0.381 120.890 120.570 -0.101 0.000 2.286 453 I HA -0.039 4.129 4.170 -0.003 0.000 0.248 453 I C 2.607 178.624 176.117 -0.167 0.000 1.115 453 I CA 1.937 63.147 61.300 -0.150 0.000 1.392 453 I CB -1.036 36.830 38.000 -0.223 0.000 1.065 453 I HN 0.230 nan 8.210 nan 0.000 0.418 454 V N 0.585 120.385 119.914 -0.191 0.000 2.759 454 V HA -0.089 4.029 4.120 -0.003 0.000 0.256 454 V C 1.444 177.497 176.094 -0.070 0.000 1.080 454 V CA 0.673 62.883 62.300 -0.149 0.000 1.101 454 V CB -0.417 31.332 31.823 -0.123 0.000 0.698 454 V HN 0.529 nan 8.190 nan 0.000 0.477 455 V N 1.823 121.708 119.914 -0.049 0.000 2.617 455 V HA 0.001 4.120 4.120 -0.003 0.000 0.304 455 V C -0.525 175.551 176.094 -0.029 0.000 1.040 455 V CA -0.410 61.876 62.300 -0.025 0.000 1.149 455 V CB 0.384 32.197 31.823 -0.015 0.000 0.914 455 V HN 0.393 nan 8.190 nan 0.000 0.487 456 P HA -0.029 nan 4.420 nan 0.000 0.216 456 P C 0.723 178.012 177.300 -0.018 0.000 1.153 456 P CA 1.858 64.947 63.100 -0.017 0.000 0.858 456 P CB -0.097 31.599 31.700 -0.006 0.000 0.789 457 E N 0.000 120.192 120.200 -0.014 0.000 2.725 457 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 457 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 457 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 457 E HN 0.000 nan 8.360 nan 0.000 0.440