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_B 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 ENEPXXXXMP GKVNPTQVEA LTMVCTQVMG NHVTVTIAGS DATA SEQUENCE NGHLELNVFK PVIIYNILQS IELLSDSVNS FVTHCVKGLE PNIARINTLR DATA SEQUENCE DKSL 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 0.000 175.259 175.510 -0.418 0.000 1.280 3 N CA 0.000 52.888 53.050 -0.270 0.000 0.885 3 N CB 0.000 38.280 38.487 -0.345 0.000 1.341 4 Y N 1.141 121.414 120.300 -0.045 0.000 2.485 4 Y HA 0.632 5.181 4.550 -0.002 0.000 0.345 4 Y C 0.371 176.240 175.900 -0.051 0.000 0.998 4 Y CA -0.821 57.255 58.100 -0.041 0.000 1.059 4 Y CB 1.885 40.336 38.460 -0.015 0.000 1.234 4 Y HN -0.088 nan 8.280 nan 0.000 0.461 5 R N 2.729 123.300 120.500 0.118 0.000 2.664 5 R HA 0.594 4.933 4.340 -0.002 0.000 0.286 5 R C -1.511 174.821 176.300 0.053 0.000 0.967 5 R CA -0.694 55.430 56.100 0.040 0.000 0.933 5 R CB 0.995 31.275 30.300 -0.033 0.000 1.146 5 R HN 0.615 nan 8.270 nan 0.000 0.468 6 I N 3.379 123.966 120.570 0.028 0.000 2.359 6 I HA 0.323 4.492 4.170 -0.002 0.000 0.294 6 I C 0.275 176.403 176.117 0.019 0.000 0.987 6 I CA -0.190 61.123 61.300 0.023 0.000 1.225 6 I CB 1.471 39.479 38.000 0.014 0.000 1.366 6 I HN 0.621 nan 8.210 nan 0.000 0.466 7 E N 3.811 124.028 120.200 0.028 0.000 2.355 7 E HA 0.703 5.052 4.350 -0.002 0.000 0.261 7 E C -0.806 175.817 176.600 0.037 0.000 0.943 7 E CA -0.562 55.856 56.400 0.030 0.000 0.806 7 E CB 2.627 32.352 29.700 0.041 0.000 1.286 7 E HN 0.629 nan 8.360 nan 0.000 0.424 8 S N -0.092 115.631 115.700 0.038 0.000 2.596 8 S HA 0.656 5.125 4.470 -0.002 0.000 0.270 8 S C -1.431 173.205 174.600 0.060 0.000 1.155 8 S CA -0.810 57.420 58.200 0.051 0.000 0.827 8 S CB 2.088 65.314 63.200 0.043 0.000 1.130 8 S HN 0.519 nan 8.310 nan 0.000 0.467 9 D N -0.367 120.086 120.400 0.090 0.000 2.867 9 D HA 0.434 5.073 4.640 -0.002 0.000 0.308 9 D C 1.005 177.389 176.300 0.138 0.000 1.202 9 D CA 0.029 54.097 54.000 0.114 0.000 1.035 9 D CB 0.222 41.099 40.800 0.128 0.000 1.427 9 D HN 0.635 nan 8.370 nan 0.000 0.570 10 S N -1.292 114.506 115.700 0.165 0.000 2.537 10 S HA -0.053 4.416 4.470 -0.002 0.000 0.240 10 S C 1.181 175.805 174.600 0.040 0.000 0.981 10 S CA 0.385 58.641 58.200 0.094 0.000 0.948 10 S CB -0.861 62.376 63.200 0.062 0.000 0.759 10 S HN 0.426 nan 8.310 nan 0.000 0.531 11 F N 1.952 121.910 119.950 0.012 0.000 2.754 11 F HA 0.437 4.963 4.527 -0.002 0.000 0.297 11 F C 1.746 177.549 175.800 0.005 0.000 1.122 11 F CA 0.499 58.504 58.000 0.008 0.000 1.400 11 F CB 0.449 39.454 39.000 0.009 0.000 1.117 11 F HN 0.574 nan 8.300 nan 0.000 0.587 12 G N 0.052 108.947 108.800 0.159 0.000 2.280 12 G HA2 -0.044 3.915 3.960 -0.002 0.000 0.277 12 G HA3 -0.044 3.915 3.960 -0.002 0.000 0.277 12 G C -1.421 173.525 174.900 0.076 0.000 1.288 12 G CA -1.129 44.024 45.100 0.087 0.000 1.075 12 G HN -0.064 nan 8.290 nan 0.000 0.480 13 E N -0.617 119.613 120.200 0.050 0.000 2.277 13 E HA 0.803 5.152 4.350 -0.002 0.000 0.274 13 E C -0.076 176.543 176.600 0.032 0.000 1.022 13 E CA -0.273 56.149 56.400 0.036 0.000 0.853 13 E CB 1.918 31.629 29.700 0.018 0.000 1.086 13 E HN 0.736 nan 8.360 nan 0.000 0.397 14 I N 0.720 121.308 120.570 0.030 0.000 2.841 14 I HA 0.191 4.360 4.170 -0.002 0.000 0.298 14 I C -1.345 174.786 176.117 0.024 0.000 1.304 14 I CA -0.571 60.744 61.300 0.026 0.000 1.019 14 I CB 1.725 39.752 38.000 0.046 0.000 1.282 14 I HN 0.371 nan 8.210 nan 0.000 0.432 15 Q N 5.987 125.785 119.800 -0.004 0.000 2.256 15 Q HA 0.629 4.968 4.340 -0.002 0.000 0.254 15 Q C -1.279 174.789 176.000 0.112 0.000 0.916 15 Q CA -0.362 55.432 55.803 -0.015 0.000 0.932 15 Q CB 2.162 30.749 28.738 -0.251 0.000 1.207 15 Q HN 0.449 nan 8.270 nan 0.000 0.426 16 I N 1.498 122.183 120.570 0.192 0.000 2.545 16 I HA 0.211 4.380 4.170 -0.002 0.000 0.292 16 I C -0.174 176.096 176.117 0.255 0.000 1.040 16 I CA -0.791 60.636 61.300 0.211 0.000 1.068 16 I CB 2.123 40.150 38.000 0.044 0.000 1.251 16 I HN 0.584 nan 8.210 nan 0.000 0.424 17 E N 5.386 125.729 120.200 0.238 0.000 2.417 17 E HA -0.087 4.262 4.350 -0.002 0.000 0.261 17 E C 1.140 177.628 176.600 -0.188 0.000 1.000 17 E CA 0.113 56.503 56.400 -0.018 0.000 0.919 17 E CB 0.765 30.512 29.700 0.078 0.000 0.955 17 E HN 0.598 nan 8.360 nan 0.000 0.455 18 E N 5.116 125.158 120.200 -0.264 0.000 2.130 18 E HA -0.284 4.065 4.350 -0.002 0.000 0.196 18 E C 1.291 177.671 176.600 -0.366 0.000 0.998 18 E CA 1.991 58.231 56.400 -0.266 0.000 0.806 18 E CB 0.053 29.616 29.700 -0.228 0.000 0.738 18 E HN 0.667 nan 8.360 nan 0.000 0.459 19 K N -0.767 119.354 120.400 -0.466 0.000 2.439 19 K HA -0.011 4.308 4.320 -0.002 0.000 0.197 19 K C 0.150 176.399 176.600 -0.585 0.000 1.041 19 K CA 0.212 56.181 56.287 -0.529 0.000 0.970 19 K CB -0.147 32.008 32.500 -0.575 0.000 0.773 19 K HN -0.112 nan 8.250 nan 0.000 0.479 20 F N 0.368 120.064 119.950 -0.422 0.000 2.399 20 F HA 0.265 4.791 4.527 -0.002 0.000 0.334 20 F C 0.778 176.215 175.800 -0.605 0.000 1.097 20 F CA -1.355 56.290 58.000 -0.592 0.000 1.076 20 F CB 0.767 38.931 39.000 -1.394 0.000 1.162 20 F HN -0.174 nan 8.300 nan 0.000 0.495 21 Y N -0.145 120.042 120.300 -0.189 0.000 2.517 21 Y HA -0.008 4.541 4.550 -0.002 0.000 0.281 21 Y C 0.678 176.504 175.900 -0.123 0.000 1.125 21 Y CA -0.324 57.694 58.100 -0.137 0.000 1.283 21 Y CB -0.163 38.244 38.460 -0.089 0.000 1.042 21 Y HN 0.636 nan 8.280 nan 0.000 0.547 22 W N 0.954 122.303 121.300 0.082 0.000 1.975 22 W HA 0.556 5.215 4.660 -0.002 0.000 0.359 22 W C 0.445 176.966 176.519 0.003 0.000 1.363 22 W CA -0.647 56.688 57.345 -0.016 0.000 1.376 22 W CB -0.171 29.235 29.460 -0.090 0.000 1.231 22 W HN -0.060 nan 8.180 nan 0.000 0.641 23 G N -0.852 108.146 108.800 0.330 0.000 3.119 23 G HA2 0.475 4.434 3.960 -0.002 0.000 0.206 23 G HA3 0.475 4.434 3.960 -0.002 0.000 0.206 23 G C 0.527 175.559 174.900 0.220 0.000 1.313 23 G CA -0.498 44.713 45.100 0.186 0.000 1.010 23 G HN 0.958 nan 8.290 nan 0.000 0.578 24 A N -1.036 121.857 122.820 0.121 0.000 1.902 24 A HA -0.027 4.292 4.320 -0.002 0.000 0.217 24 A C 2.199 179.829 177.584 0.077 0.000 1.181 24 A CA 1.967 54.064 52.037 0.100 0.000 0.623 24 A CB -0.518 18.524 19.000 0.070 0.000 0.818 24 A HN 0.595 nan 8.150 nan 0.000 0.443 25 Q N -1.063 118.770 119.800 0.054 0.000 2.187 25 Q HA -0.075 4.264 4.340 -0.002 0.000 0.199 25 Q C 2.102 178.090 176.000 -0.020 0.000 0.957 25 Q CA 1.578 57.385 55.803 0.007 0.000 0.857 25 Q CB -0.310 28.429 28.738 0.001 0.000 0.929 25 Q HN 0.656 nan 8.270 nan 0.000 0.453 26 T N 1.208 115.754 114.554 -0.014 0.000 2.674 26 T HA -0.211 4.138 4.350 -0.002 0.000 0.265 26 T C 1.802 176.381 174.700 -0.201 0.000 1.039 26 T CA 1.582 63.588 62.100 -0.157 0.000 1.150 26 T CB -0.215 68.508 68.868 -0.242 0.000 0.864 26 T HN 0.153 nan 8.240 nan 0.000 0.427 27 Q N 1.155 120.954 119.800 -0.001 0.000 2.135 27 Q HA -0.061 4.278 4.340 -0.002 0.000 0.204 27 Q C 2.253 178.269 176.000 0.027 0.000 0.981 27 Q CA 1.627 57.487 55.803 0.094 0.000 0.856 27 Q CB -0.249 28.666 28.738 0.294 0.000 0.902 27 Q HN 0.442 nan 8.270 nan 0.000 0.425 28 R N -0.795 119.713 120.500 0.013 0.000 2.073 28 R HA -0.110 4.229 4.340 -0.002 0.000 0.234 28 R C 2.413 178.714 176.300 0.001 0.000 1.134 28 R CA 1.627 57.719 56.100 -0.014 0.000 0.952 28 R CB -0.639 29.631 30.300 -0.051 0.000 0.850 28 R HN 0.317 nan 8.270 nan 0.000 0.433 29 S N 0.043 115.748 115.700 0.009 0.000 2.368 29 S HA -0.135 4.334 4.470 -0.002 0.000 0.225 29 S C 1.870 176.531 174.600 0.100 0.000 1.030 29 S CA 1.201 59.463 58.200 0.104 0.000 0.999 29 S CB -0.325 62.847 63.200 -0.047 0.000 0.844 29 S HN 0.356 nan 8.310 nan 0.000 0.459 30 L N 2.761 123.953 121.223 -0.051 0.000 2.042 30 L HA -0.048 4.291 4.340 -0.002 0.000 0.210 30 L C 1.869 178.734 176.870 -0.009 0.000 1.076 30 L CA 1.939 56.731 54.840 -0.081 0.000 0.749 30 L CB -1.090 40.848 42.059 -0.201 0.000 0.893 30 L HN 0.307 nan 8.230 nan 0.000 0.432 31 N N -0.227 118.473 118.700 -0.000 0.000 2.216 31 N HA -0.107 4.632 4.740 -0.002 0.000 0.183 31 N C 1.306 176.786 175.510 -0.049 0.000 1.017 31 N CA 1.175 54.218 53.050 -0.010 0.000 0.861 31 N CB -0.438 38.042 38.487 -0.011 0.000 0.986 31 N HN 0.431 nan 8.380 nan 0.000 0.428 32 N N -0.315 118.343 118.700 -0.070 0.000 2.373 32 N HA 0.065 4.804 4.740 -0.002 0.000 0.181 32 N C -0.609 174.574 175.510 -0.545 0.000 1.082 32 N CA 0.198 53.075 53.050 -0.289 0.000 0.885 32 N CB 0.259 38.523 38.487 -0.372 0.000 0.977 32 N HN 0.129 nan 8.380 nan 0.000 0.462 33 F N 0.862 120.780 119.950 -0.054 0.000 2.550 33 F HA 0.338 4.864 4.527 -0.002 0.000 0.348 33 F C 0.195 175.982 175.800 -0.022 0.000 1.219 33 F CA -0.720 57.259 58.000 -0.035 0.000 1.203 33 F CB 0.882 39.858 39.000 -0.040 0.000 1.436 33 F HN -0.419 nan 8.300 nan 0.000 0.541 34 K N 3.539 123.977 120.400 0.062 0.000 2.535 34 K HA 0.428 4.747 4.320 -0.002 0.000 0.242 34 K C -0.406 176.223 176.600 0.049 0.000 1.210 34 K CA 0.058 56.373 56.287 0.046 0.000 1.178 34 K CB 0.598 33.101 32.500 0.005 0.000 1.778 34 K HN 0.505 nan 8.250 nan 0.000 0.372 35 I N 0.959 121.590 120.570 0.101 0.000 2.437 35 I HA 0.031 4.200 4.170 -0.002 0.000 0.279 35 I C 0.541 176.720 176.117 0.102 0.000 1.028 35 I CA -0.319 61.028 61.300 0.078 0.000 1.142 35 I CB 1.303 39.377 38.000 0.124 0.000 1.266 35 I HN 0.455 nan 8.210 nan 0.000 0.461 36 S N 4.798 120.518 115.700 0.033 0.000 3.160 36 S HA -0.273 4.196 4.470 -0.002 0.000 0.634 36 S C 0.648 175.300 174.600 0.087 0.000 2.861 36 S CA 1.877 60.107 58.200 0.049 0.000 3.097 36 S CB 0.015 63.232 63.200 0.028 0.000 0.331 36 S HN 0.914 nan 8.310 nan 0.000 1.767 37 K N 0.214 120.669 120.400 0.092 0.000 2.536 37 K HA 0.462 4.781 4.320 -0.002 0.000 0.203 37 K C -0.324 176.318 176.600 0.070 0.000 1.063 37 K CA 0.042 56.372 56.287 0.072 0.000 1.063 37 K CB 0.236 32.770 32.500 0.057 0.000 0.843 37 K HN 0.395 nan 8.250 nan 0.000 0.521 38 Q N 2.124 121.979 119.800 0.091 0.000 2.348 38 Q HA 0.192 4.531 4.340 -0.002 0.000 0.251 38 Q C -0.638 175.308 176.000 -0.090 0.000 1.113 38 Q CA 0.181 55.993 55.803 0.016 0.000 0.902 38 Q CB 0.773 29.480 28.738 -0.051 0.000 1.333 38 Q HN 0.159 nan 8.270 nan 0.000 0.457 39 K N 1.393 121.769 120.400 -0.040 0.000 2.102 39 K HA 0.307 4.626 4.320 -0.002 0.000 0.244 39 K C 0.175 176.732 176.600 -0.072 0.000 1.021 39 K CA -0.773 55.477 56.287 -0.062 0.000 0.913 39 K CB 0.566 33.060 32.500 -0.011 0.000 1.062 39 K HN 0.398 nan 8.250 nan 0.000 0.485 40 M N 2.148 121.706 119.600 -0.070 0.000 2.248 40 M HA 0.073 4.552 4.480 -0.002 0.000 0.345 40 M C -2.059 174.236 176.300 -0.008 0.000 1.243 40 M CA -1.641 53.632 55.300 -0.044 0.000 1.090 40 M CB -0.778 31.803 32.600 -0.032 0.000 1.683 40 M HN 0.258 nan 8.290 nan 0.000 0.450 41 P HA 0.015 nan 4.420 nan 0.000 0.266 41 P C 0.549 177.828 177.300 -0.035 0.000 1.195 41 P CA -0.074 63.034 63.100 0.014 0.000 0.768 41 P CB 0.449 32.158 31.700 0.015 0.000 0.838 42 K N 2.368 122.753 120.400 -0.026 0.000 2.074 42 K HA -0.157 4.162 4.320 -0.002 0.000 0.209 42 K C 1.757 178.310 176.600 -0.078 0.000 1.048 42 K CA 1.530 57.786 56.287 -0.051 0.000 0.926 42 K CB -0.782 31.707 32.500 -0.018 0.000 0.713 42 K HN 0.493 nan 8.250 nan 0.000 0.444 43 I N 0.784 121.320 120.570 -0.057 0.000 2.676 43 I HA -0.200 3.969 4.170 -0.002 0.000 0.259 43 I C 1.982 178.042 176.117 -0.095 0.000 1.194 43 I CA 0.308 61.571 61.300 -0.061 0.000 1.473 43 I CB 0.124 38.101 38.000 -0.038 0.000 1.096 43 I HN -0.010 nan 8.210 nan 0.000 0.443 44 L N 0.516 121.670 121.223 -0.114 0.000 2.072 44 L HA -0.135 4.204 4.340 -0.002 0.000 0.205 44 L C 2.197 178.951 176.870 -0.193 0.000 1.079 44 L CA 1.749 56.491 54.840 -0.163 0.000 0.752 44 L CB -0.526 41.434 42.059 -0.165 0.000 0.906 44 L HN 0.095 nan 8.230 nan 0.000 0.436 45 I N 0.003 120.448 120.570 -0.208 0.000 2.208 45 I HA -0.293 3.876 4.170 -0.002 0.000 0.245 45 I C 2.705 178.652 176.117 -0.283 0.000 1.097 45 I CA 1.483 62.589 61.300 -0.323 0.000 1.363 45 I CB -1.306 36.390 38.000 -0.506 0.000 1.051 45 I HN 0.432 nan 8.210 nan 0.000 0.413 46 R N 1.118 121.498 120.500 -0.201 0.000 2.083 46 R HA -0.179 4.160 4.340 -0.002 0.000 0.237 46 R C 2.362 178.592 176.300 -0.116 0.000 1.137 46 R CA 1.941 57.962 56.100 -0.132 0.000 0.951 46 R CB -0.201 30.058 30.300 -0.068 0.000 0.851 46 R HN 0.313 nan 8.270 nan 0.000 0.434 47 A N 1.026 123.775 122.820 -0.120 0.000 1.902 47 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 47 A C 2.050 179.550 177.584 -0.140 0.000 1.181 47 A CA 1.282 53.247 52.037 -0.121 0.000 0.623 47 A CB -0.605 18.317 19.000 -0.130 0.000 0.818 47 A HN 0.407 nan 8.150 nan 0.000 0.443 48 L N -0.311 120.818 121.223 -0.158 0.000 2.083 48 L HA -0.041 4.298 4.340 -0.002 0.000 0.209 48 L C 2.614 179.426 176.870 -0.098 0.000 1.083 48 L CA 2.056 56.820 54.840 -0.127 0.000 0.752 48 L CB -0.738 41.243 42.059 -0.129 0.000 0.899 48 L HN 0.340 nan 8.230 nan 0.000 0.433 49 A N -0.353 122.391 122.820 -0.126 0.000 1.898 49 A HA -0.149 4.170 4.320 -0.002 0.000 0.216 49 A C 2.257 179.751 177.584 -0.150 0.000 1.181 49 A CA 1.899 53.870 52.037 -0.111 0.000 0.620 49 A CB -0.801 18.130 19.000 -0.115 0.000 0.819 49 A HN 0.486 nan 8.150 nan 0.000 0.442 50 I N -0.371 120.085 120.570 -0.190 0.000 2.286 50 I HA -0.253 3.916 4.170 -0.002 0.000 0.248 50 I C 2.500 178.471 176.117 -0.242 0.000 1.115 50 I CA 1.285 62.397 61.300 -0.314 0.000 1.392 50 I CB -0.272 37.569 38.000 -0.264 0.000 1.065 50 I HN 0.459 nan 8.210 nan 0.000 0.418 51 L N 0.881 122.039 121.223 -0.107 0.000 1.989 51 L HA -0.240 4.099 4.340 -0.002 0.000 0.211 51 L C 2.618 179.560 176.870 0.119 0.000 1.071 51 L CA 1.688 56.574 54.840 0.076 0.000 0.749 51 L CB -0.319 41.791 42.059 0.085 0.000 0.890 51 L HN 0.117 nan 8.230 nan 0.000 0.431 52 K N 0.388 120.804 120.400 0.027 0.000 2.147 52 K HA -0.236 4.083 4.320 -0.002 0.000 0.205 52 K C 1.955 178.552 176.600 -0.005 0.000 1.049 52 K CA 1.556 57.862 56.287 0.033 0.000 0.936 52 K CB -0.361 32.145 32.500 0.010 0.000 0.722 52 K HN 0.451 nan 8.250 nan 0.000 0.446 53 K N 0.733 121.075 120.400 -0.097 0.000 2.025 53 K HA -0.116 4.203 4.320 -0.002 0.000 0.207 53 K C 2.149 178.666 176.600 -0.139 0.000 1.049 53 K CA 1.647 57.838 56.287 -0.160 0.000 0.933 53 K CB -0.112 32.197 32.500 -0.320 0.000 0.714 53 K HN 0.069 nan 8.250 nan 0.000 0.438 54 C N 0.606 119.799 119.300 -0.179 0.000 2.440 54 C HA 0.066 4.525 4.460 -0.002 0.000 0.278 54 C C 2.906 177.883 174.990 -0.022 0.000 1.295 54 C CA 0.624 59.510 59.018 -0.219 0.000 1.738 54 C CB -0.876 26.538 27.740 -0.542 0.000 1.987 54 C HN 0.668 nan 8.230 nan 0.000 0.492 55 A N 0.902 123.862 122.820 0.233 0.000 1.908 55 A HA -0.005 4.314 4.320 -0.002 0.000 0.218 55 A C 2.379 180.083 177.584 0.201 0.000 1.181 55 A CA 2.220 54.464 52.037 0.345 0.000 0.627 55 A CB -0.938 18.276 19.000 0.357 0.000 0.818 55 A HN 0.577 nan 8.150 nan 0.000 0.445 56 A N -0.848 122.039 122.820 0.112 0.000 1.902 56 A HA -0.216 4.103 4.320 -0.002 0.000 0.217 56 A C 2.131 179.771 177.584 0.093 0.000 1.181 56 A CA 1.724 53.814 52.037 0.088 0.000 0.623 56 A CB -0.577 18.441 19.000 0.030 0.000 0.818 56 A HN 0.661 nan 8.150 nan 0.000 0.443 57 Q N -0.553 119.271 119.800 0.040 0.000 2.050 57 Q HA -0.117 4.222 4.340 -0.002 0.000 0.202 57 Q C 2.176 178.217 176.000 0.070 0.000 0.980 57 Q CA 1.728 57.566 55.803 0.059 0.000 0.840 57 Q CB -0.364 28.368 28.738 -0.010 0.000 0.898 57 Q HN 0.496 nan 8.270 nan 0.000 0.424 58 V N 1.659 121.543 119.914 -0.051 0.000 2.295 58 V HA -0.276 3.843 4.120 -0.002 0.000 0.246 58 V C 1.853 177.841 176.094 -0.178 0.000 1.049 58 V CA 1.773 63.936 62.300 -0.229 0.000 1.024 58 V CB -0.662 30.837 31.823 -0.540 0.000 0.648 58 V HN 0.396 nan 8.190 nan 0.000 0.447 59 N N -0.451 118.276 118.700 0.045 0.000 2.061 59 N HA -0.240 4.499 4.740 -0.002 0.000 0.193 59 N C 1.791 177.403 175.510 0.170 0.000 1.030 59 N CA 2.083 55.212 53.050 0.131 0.000 0.856 59 N CB -0.557 38.033 38.487 0.172 0.000 1.023 59 N HN 0.662 nan 8.380 nan 0.000 0.424 60 Y N 1.875 122.222 120.300 0.078 0.000 2.145 60 Y HA -0.144 4.405 4.550 -0.002 0.000 0.286 60 Y C 2.084 178.067 175.900 0.139 0.000 1.145 60 Y CA 1.662 59.820 58.100 0.097 0.000 1.148 60 Y CB -0.298 38.201 38.460 0.066 0.000 0.981 60 Y HN 0.139 nan 8.280 nan 0.000 0.507 61 E N -0.738 119.481 120.200 0.032 0.000 2.204 61 E HA -0.170 4.179 4.350 -0.002 0.000 0.194 61 E C 1.786 178.503 176.600 0.194 0.000 0.989 61 E CA 0.860 57.278 56.400 0.030 0.000 0.824 61 E CB -0.365 29.425 29.700 0.151 0.000 0.756 61 E HN 0.550 nan 8.360 nan 0.000 0.477 62 F N -0.200 119.733 119.950 -0.028 0.000 2.802 62 F HA 0.062 4.588 4.527 -0.002 0.000 0.300 62 F C 1.556 177.332 175.800 -0.041 0.000 1.168 62 F CA 0.049 58.048 58.000 -0.001 0.000 1.433 62 F CB 0.532 39.578 39.000 0.077 0.000 1.115 62 F HN 0.147 nan 8.300 nan 0.000 0.582 63 G N 0.402 109.231 108.800 0.049 0.000 2.159 63 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.256 63 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.256 63 G C 0.446 175.373 174.900 0.044 0.000 0.977 63 G CA 0.411 45.498 45.100 -0.021 0.000 0.652 63 G HN 0.337 nan 8.290 nan 0.000 0.531 64 D N -0.093 120.371 120.400 0.107 0.000 2.349 64 D HA 0.306 4.945 4.640 -0.002 0.000 0.214 64 D C 1.037 177.425 176.300 0.147 0.000 1.063 64 D CA 0.433 54.509 54.000 0.127 0.000 0.847 64 D CB 0.490 41.381 40.800 0.153 0.000 0.933 64 D HN 0.459 nan 8.370 nan 0.000 0.513 65 L N 0.779 122.102 121.223 0.166 0.000 2.401 65 L HA 0.255 4.594 4.340 -0.002 0.000 0.266 65 L C 0.268 177.268 176.870 0.217 0.000 0.991 65 L CA -0.924 54.031 54.840 0.190 0.000 0.818 65 L CB 2.794 44.979 42.059 0.210 0.000 1.321 65 L HN -0.295 nan 8.230 nan 0.000 0.413 66 E N 0.745 121.022 120.200 0.128 0.000 2.398 66 E HA -0.084 4.265 4.350 -0.002 0.000 0.263 66 E C 0.207 176.920 176.600 0.189 0.000 1.046 66 E CA 0.270 56.757 56.400 0.145 0.000 0.908 66 E CB 0.973 30.699 29.700 0.043 0.000 0.963 66 E HN 0.451 nan 8.360 nan 0.000 0.431 67 Y N 4.027 124.414 120.300 0.145 0.000 2.128 67 Y HA -0.273 4.276 4.550 -0.002 0.000 0.284 67 Y C 1.865 177.719 175.900 -0.076 0.000 1.154 67 Y CA 2.078 60.212 58.100 0.056 0.000 1.149 67 Y CB 0.136 38.647 38.460 0.085 0.000 0.976 67 Y HN 0.444 nan 8.280 nan 0.000 0.505 68 K N -0.101 120.242 120.400 -0.095 0.000 2.148 68 K HA -0.106 4.213 4.320 -0.002 0.000 0.204 68 K C 2.060 178.519 176.600 -0.235 0.000 1.050 68 K CA 1.651 57.819 56.287 -0.199 0.000 0.942 68 K CB -0.173 32.294 32.500 -0.054 0.000 0.724 68 K HN 0.392 nan 8.250 nan 0.000 0.446 69 I N 0.665 121.115 120.570 -0.199 0.000 2.286 69 I HA -0.230 3.939 4.170 -0.002 0.000 0.245 69 I C 2.471 178.465 176.117 -0.204 0.000 1.104 69 I CA 0.930 62.098 61.300 -0.221 0.000 1.397 69 I CB -0.389 37.427 38.000 -0.306 0.000 1.072 69 I HN 0.137 nan 8.210 nan 0.000 0.417 70 A N 0.762 123.456 122.820 -0.209 0.000 1.877 70 A HA -0.197 4.122 4.320 -0.002 0.000 0.216 70 A C 2.383 179.776 177.584 -0.318 0.000 1.186 70 A CA 2.503 54.405 52.037 -0.226 0.000 0.620 70 A CB -1.100 17.733 19.000 -0.277 0.000 0.822 70 A HN 0.398 nan 8.150 nan 0.000 0.443 71 T N -0.178 114.089 114.554 -0.478 0.000 2.737 71 T HA -0.101 4.248 4.350 -0.002 0.000 0.265 71 T C 2.239 176.783 174.700 -0.259 0.000 1.038 71 T CA 1.620 63.458 62.100 -0.437 0.000 1.144 71 T CB -0.376 68.113 68.868 -0.633 0.000 0.866 71 T HN 0.427 nan 8.240 nan 0.000 0.434 72 S N 1.097 116.661 115.700 -0.227 0.000 2.368 72 S HA -0.001 4.468 4.470 -0.002 0.000 0.225 72 S C 2.054 176.583 174.600 -0.118 0.000 1.030 72 S CA 0.846 58.958 58.200 -0.147 0.000 0.999 72 S CB -0.465 62.656 63.200 -0.133 0.000 0.844 72 S HN 0.396 nan 8.310 nan 0.000 0.459 73 I N 1.286 121.782 120.570 -0.122 0.000 2.208 73 I HA -0.226 3.943 4.170 -0.002 0.000 0.245 73 I C 2.324 178.388 176.117 -0.089 0.000 1.097 73 I CA 1.453 62.700 61.300 -0.088 0.000 1.363 73 I CB -0.319 37.642 38.000 -0.066 0.000 1.051 73 I HN 0.234 nan 8.210 nan 0.000 0.413 74 D N 0.822 121.154 120.400 -0.113 0.000 2.097 74 D HA -0.169 4.470 4.640 -0.002 0.000 0.197 74 D C 2.199 178.453 176.300 -0.077 0.000 0.984 74 D CA 1.365 55.303 54.000 -0.104 0.000 0.826 74 D CB 0.105 40.829 40.800 -0.126 0.000 0.973 74 D HN 0.117 nan 8.370 nan 0.000 0.460 75 K N 0.101 120.454 120.400 -0.078 0.000 2.032 75 K HA -0.116 4.203 4.320 -0.002 0.000 0.209 75 K C 2.203 178.788 176.600 -0.026 0.000 1.048 75 K CA 1.128 57.388 56.287 -0.045 0.000 0.927 75 K CB -0.248 32.224 32.500 -0.047 0.000 0.712 75 K HN 0.128 nan 8.250 nan 0.000 0.441 76 A N 1.574 124.365 122.820 -0.048 0.000 1.908 76 A HA -0.176 4.143 4.320 -0.002 0.000 0.218 76 A C 2.142 179.697 177.584 -0.048 0.000 1.181 76 A CA 1.461 53.461 52.037 -0.062 0.000 0.627 76 A CB -0.590 18.351 19.000 -0.098 0.000 0.818 76 A HN 0.198 nan 8.150 nan 0.000 0.445 77 I N -0.475 120.067 120.570 -0.046 0.000 2.286 77 I HA -0.181 3.988 4.170 -0.002 0.000 0.245 77 I C 1.780 177.894 176.117 -0.005 0.000 1.104 77 I CA 1.164 62.442 61.300 -0.036 0.000 1.397 77 I CB -0.458 37.499 38.000 -0.072 0.000 1.072 77 I HN 0.203 nan 8.210 nan 0.000 0.417 78 D N 1.042 121.442 120.400 -0.000 0.000 2.158 78 D HA -0.196 4.443 4.640 -0.002 0.000 0.197 78 D C 2.306 178.649 176.300 0.071 0.000 0.995 78 D CA 1.309 55.331 54.000 0.038 0.000 0.846 78 D CB -0.206 40.615 40.800 0.035 0.000 0.941 78 D HN 0.302 nan 8.370 nan 0.000 0.456 79 R N -0.242 120.314 120.500 0.093 0.000 2.115 79 R HA 0.051 4.390 4.340 -0.002 0.000 0.226 79 R C 2.467 178.911 176.300 0.240 0.000 1.100 79 R CA 0.451 56.650 56.100 0.165 0.000 0.980 79 R CB -0.106 30.344 30.300 0.251 0.000 0.875 79 R HN 0.229 nan 8.270 nan 0.000 0.445 80 I N 0.708 121.411 120.570 0.221 0.000 2.252 80 I HA -0.255 3.914 4.170 -0.002 0.000 0.245 80 I C 1.980 178.177 176.117 0.135 0.000 1.102 80 I CA 1.217 62.665 61.300 0.247 0.000 1.385 80 I CB -0.122 37.980 38.000 0.170 0.000 1.064 80 I HN 0.107 nan 8.210 nan 0.000 0.414 81 L N 0.362 121.635 121.223 0.084 0.000 2.191 81 L HA -0.149 4.190 4.340 -0.002 0.000 0.212 81 L C 2.504 179.419 176.870 0.074 0.000 1.103 81 L CA 1.000 55.881 54.840 0.068 0.000 0.769 81 L CB -0.643 41.468 42.059 0.088 0.000 0.908 81 L HN 0.235 nan 8.230 nan 0.000 0.438 82 A N -0.415 122.452 122.820 0.079 0.000 2.238 82 A HA 0.283 4.602 4.320 -0.002 0.000 0.208 82 A C 1.692 179.304 177.584 0.046 0.000 1.177 82 A CA 0.777 52.849 52.037 0.057 0.000 0.804 82 A CB -0.352 18.677 19.000 0.049 0.000 0.823 82 A HN 0.517 nan 8.150 nan 0.000 0.482 83 G N -0.814 108.027 108.800 0.067 0.000 2.130 83 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.216 83 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.216 83 G C 0.490 175.408 174.900 0.030 0.000 0.999 83 G CA 0.541 45.676 45.100 0.059 0.000 0.686 83 G HN 0.543 nan 8.290 nan 0.000 0.515 84 E N -0.965 119.238 120.200 0.005 0.000 2.371 84 E HA 0.240 4.589 4.350 -0.002 0.000 0.194 84 E C 0.417 176.700 176.600 -0.528 0.000 1.012 84 E CA 0.191 56.436 56.400 -0.258 0.000 0.860 84 E CB 0.034 29.532 29.700 -0.337 0.000 0.811 84 E HN 0.516 nan 8.360 nan 0.000 0.502 85 F N 0.117 120.120 119.950 0.089 0.000 2.818 85 F HA 0.283 4.809 4.527 -0.002 0.000 0.369 85 F C 0.874 176.845 175.800 0.285 0.000 1.327 85 F CA -0.407 57.674 58.000 0.135 0.000 1.211 85 F CB 0.708 39.756 39.000 0.080 0.000 1.036 85 F HN -0.100 nan 8.300 nan 0.000 0.510 86 E N 0.095 120.478 120.200 0.306 0.000 2.268 86 E HA -0.149 4.200 4.350 -0.002 0.000 0.195 86 E C 1.018 177.807 176.600 0.315 0.000 0.995 86 E CA 0.795 57.376 56.400 0.301 0.000 0.836 86 E CB 0.093 29.892 29.700 0.166 0.000 0.763 86 E HN 0.352 nan 8.360 nan 0.000 0.491 87 D N 0.370 120.950 120.400 0.298 0.000 2.371 87 D HA -0.050 4.589 4.640 -0.002 0.000 0.221 87 D C 0.832 177.360 176.300 0.380 0.000 0.986 87 D CA 0.592 54.794 54.000 0.337 0.000 0.899 87 D CB -0.021 41.019 40.800 0.399 0.000 0.902 87 D HN 0.104 nan 8.370 nan 0.000 0.530 88 N N -0.268 118.633 118.700 0.335 0.000 2.234 88 N HA 0.048 4.787 4.740 -0.002 0.000 0.227 88 N C -0.636 174.643 175.510 -0.384 0.000 1.151 88 N CA -0.040 53.122 53.050 0.188 0.000 0.865 88 N CB 0.620 39.173 38.487 0.111 0.000 1.066 88 N HN 0.037 nan 8.380 nan 0.000 0.515 89 F N 1.023 121.025 119.950 0.086 0.000 2.531 89 F HA 0.361 4.887 4.527 -0.002 0.000 0.333 89 F C -1.653 174.052 175.800 -0.159 0.000 1.292 89 F CA -1.394 56.573 58.000 -0.054 0.000 1.184 89 F CB 1.537 40.535 39.000 -0.002 0.000 1.426 89 F HN -0.084 nan 8.300 nan 0.000 0.559 90 P HA 0.067 nan 4.420 nan 0.000 0.255 90 P C 0.131 177.287 177.300 -0.239 0.000 1.248 90 P CA 0.515 63.440 63.100 -0.292 0.000 0.807 90 P CB 0.644 31.989 31.700 -0.591 0.000 1.150 91 L N 1.107 122.198 121.223 -0.221 0.000 2.417 91 L HA 0.177 4.516 4.340 -0.002 0.000 0.268 91 L C 1.151 177.932 176.870 -0.147 0.000 1.158 91 L CA -0.892 53.832 54.840 -0.192 0.000 0.819 91 L CB 0.913 42.852 42.059 -0.201 0.000 1.112 91 L HN -0.181 nan 8.230 nan 0.000 0.458 92 V N 1.306 121.137 119.914 -0.138 0.000 2.953 92 V HA 0.148 4.267 4.120 -0.002 0.000 0.304 92 V C 1.196 177.109 176.094 -0.303 0.000 1.073 92 V CA -0.657 61.553 62.300 -0.150 0.000 1.064 92 V CB 1.517 33.338 31.823 -0.003 0.000 1.047 92 V HN 0.588 nan 8.190 nan 0.000 0.478 93 V N 1.137 120.733 119.914 -0.530 0.000 2.392 93 V HA -0.170 3.949 4.120 -0.002 0.000 0.249 93 V C 1.228 176.828 176.094 -0.824 0.000 1.059 93 V CA 1.881 63.684 62.300 -0.827 0.000 1.051 93 V CB -0.876 30.093 31.823 -1.423 0.000 0.658 93 V HN 0.982 nan 8.190 nan 0.000 0.455 94 W N 2.051 123.231 121.300 -0.199 0.000 1.518 94 W HA 0.428 5.087 4.660 -0.002 0.000 0.426 94 W C 0.831 177.205 176.519 -0.241 0.000 0.675 94 W CA -0.652 56.596 57.345 -0.161 0.000 1.936 94 W CB -0.649 28.761 29.460 -0.082 0.000 1.749 94 W HN 0.399 nan 8.180 nan 0.000 0.247 95 Q N -1.029 118.558 119.800 -0.355 0.000 3.106 95 Q HA 0.511 4.850 4.340 -0.002 0.000 0.247 95 Q C 0.251 175.865 176.000 -0.644 0.000 1.033 95 Q CA -1.111 54.183 55.803 -0.849 0.000 0.888 95 Q CB 0.388 28.668 28.738 -0.763 0.000 1.586 95 Q HN -0.094 nan 8.270 nan 0.000 0.482 96 T N -0.987 113.157 114.554 -0.683 0.000 2.939 96 T HA 0.057 4.406 4.350 -0.002 0.000 0.312 96 T C 1.149 175.637 174.700 -0.353 0.000 1.064 96 T CA 0.724 62.603 62.100 -0.369 0.000 1.136 96 T CB 0.092 68.784 68.868 -0.293 0.000 1.035 96 T HN 0.679 nan 8.240 nan 0.000 0.538 97 G N 1.864 110.499 108.800 -0.275 0.000 2.598 97 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.215 97 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.215 97 G C 1.537 176.283 174.900 -0.257 0.000 1.131 97 G CA 0.629 45.563 45.100 -0.277 0.000 0.785 97 G HN 0.853 nan 8.290 nan 0.000 0.539 98 S N -1.228 114.304 115.700 -0.279 0.000 2.535 98 S HA 0.370 4.839 4.470 -0.002 0.000 0.214 98 S C 1.840 176.102 174.600 -0.563 0.000 0.980 98 S CA 0.926 58.961 58.200 -0.275 0.000 0.907 98 S CB 0.191 63.296 63.200 -0.160 0.000 0.790 98 S HN 1.328 nan 8.310 nan 0.000 0.510 99 G N 1.099 109.450 108.800 -0.748 0.000 2.148 99 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.254 99 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.254 99 G C 0.776 175.384 174.900 -0.488 0.000 0.981 99 G CA 0.641 45.112 45.100 -1.049 0.000 0.670 99 G HN 0.498 nan 8.290 nan 0.000 0.528 100 T N 0.288 114.654 114.554 -0.314 0.000 2.680 100 T HA -0.255 4.094 4.350 -0.002 0.000 0.268 100 T C 2.268 176.887 174.700 -0.136 0.000 1.033 100 T CA 2.207 64.207 62.100 -0.166 0.000 1.152 100 T CB -0.216 68.573 68.868 -0.132 0.000 0.859 100 T HN 0.688 nan 8.240 nan 0.000 0.452 101 Q N 0.066 119.750 119.800 -0.193 0.000 2.046 101 Q HA -0.048 4.291 4.340 -0.002 0.000 0.200 101 Q C 2.751 178.685 176.000 -0.110 0.000 0.975 101 Q CA 1.459 57.167 55.803 -0.159 0.000 0.836 101 Q CB -0.372 28.226 28.738 -0.232 0.000 0.896 101 Q HN 0.395 nan 8.270 nan 0.000 0.428 102 T N 0.995 115.481 114.554 -0.113 0.000 2.833 102 T HA -0.156 4.193 4.350 -0.002 0.000 0.269 102 T C 1.557 176.303 174.700 0.077 0.000 1.054 102 T CA 1.395 63.499 62.100 0.005 0.000 1.135 102 T CB -0.306 68.604 68.868 0.070 0.000 0.869 102 T HN 0.245 nan 8.240 nan 0.000 0.466 103 N N 0.903 119.640 118.700 0.062 0.000 2.084 103 N HA -0.065 4.673 4.740 -0.002 0.000 0.190 103 N C 1.743 177.288 175.510 0.057 0.000 1.030 103 N CA 1.309 54.407 53.050 0.079 0.000 0.849 103 N CB -0.236 38.285 38.487 0.058 0.000 1.012 103 N HN 0.154 nan 8.380 nan 0.000 0.423 104 M N 0.372 119.987 119.600 0.025 0.000 2.296 104 M HA -0.047 4.432 4.480 -0.002 0.000 0.265 104 M C 1.849 178.177 176.300 0.046 0.000 1.064 104 M CA 0.823 56.141 55.300 0.029 0.000 1.109 104 M CB -1.529 31.075 32.600 0.006 0.000 1.396 104 M HN 0.381 nan 8.290 nan 0.000 0.430 105 N N -0.029 118.697 118.700 0.045 0.000 2.069 105 N HA -0.217 4.522 4.740 -0.002 0.000 0.191 105 N C 1.750 177.348 175.510 0.146 0.000 1.031 105 N CA 1.327 54.413 53.050 0.060 0.000 0.852 105 N CB 0.074 38.597 38.487 0.059 0.000 1.018 105 N HN 0.087 nan 8.380 nan 0.000 0.423 106 M N 1.352 121.083 119.600 0.218 0.000 2.132 106 M HA -0.047 4.432 4.480 -0.002 0.000 0.263 106 M C 1.454 177.835 176.300 0.135 0.000 1.065 106 M CA 1.411 56.866 55.300 0.258 0.000 1.122 106 M CB -0.510 32.197 32.600 0.179 0.000 1.365 106 M HN 0.140 nan 8.290 nan 0.000 0.411 107 N N 0.510 119.266 118.700 0.094 0.000 2.069 107 N HA -0.190 4.548 4.740 -0.002 0.000 0.191 107 N C 1.691 177.237 175.510 0.061 0.000 1.031 107 N CA 1.966 55.059 53.050 0.071 0.000 0.852 107 N CB -0.466 38.060 38.487 0.065 0.000 1.018 107 N HN 0.582 nan 8.380 nan 0.000 0.423 108 E N 0.194 120.432 120.200 0.063 0.000 2.072 108 E HA -0.049 4.300 4.350 -0.002 0.000 0.190 108 E C 2.050 178.680 176.600 0.049 0.000 0.982 108 E CA 0.599 57.033 56.400 0.057 0.000 0.803 108 E CB 0.088 29.839 29.700 0.084 0.000 0.755 108 E HN 0.053 nan 8.360 nan 0.000 0.453 109 V N 1.462 121.395 119.914 0.033 0.000 2.358 109 V HA -0.247 3.872 4.120 -0.002 0.000 0.246 109 V C 2.216 178.252 176.094 -0.095 0.000 1.047 109 V CA 1.439 63.715 62.300 -0.040 0.000 1.035 109 V CB -0.361 31.355 31.823 -0.178 0.000 0.658 109 V HN 0.255 nan 8.190 nan 0.000 0.452 110 I N 0.518 121.060 120.570 -0.047 0.000 2.127 110 I HA -0.268 3.901 4.170 -0.002 0.000 0.241 110 I C 2.728 178.820 176.117 -0.042 0.000 1.075 110 I CA 1.628 62.891 61.300 -0.063 0.000 1.334 110 I CB -0.692 37.300 38.000 -0.014 0.000 1.040 110 I HN 0.290 nan 8.210 nan 0.000 0.405 111 A N -0.147 122.674 122.820 0.001 0.000 1.892 111 A HA -0.291 4.028 4.320 -0.002 0.000 0.218 111 A C 2.499 180.090 177.584 0.011 0.000 1.188 111 A CA 2.511 54.556 52.037 0.014 0.000 0.631 111 A CB -0.962 18.057 19.000 0.030 0.000 0.822 111 A HN 0.431 nan 8.150 nan 0.000 0.447 112 S N -0.469 115.247 115.700 0.027 0.000 2.348 112 S HA -0.138 4.331 4.470 -0.002 0.000 0.221 112 S C 1.923 176.601 174.600 0.129 0.000 1.033 112 S CA 1.494 59.739 58.200 0.074 0.000 1.010 112 S CB -0.548 62.722 63.200 0.118 0.000 0.891 112 S HN 0.475 nan 8.310 nan 0.000 0.442 113 I N 1.734 122.347 120.570 0.071 0.000 2.163 113 I HA -0.217 3.952 4.170 -0.002 0.000 0.243 113 I C 2.796 178.922 176.117 0.013 0.000 1.085 113 I CA 1.270 62.568 61.300 -0.003 0.000 1.347 113 I CB -0.545 37.263 38.000 -0.320 0.000 1.044 113 I HN 0.394 nan 8.210 nan 0.000 0.408 114 A N 0.875 123.679 122.820 -0.026 0.000 1.902 114 A HA -0.213 4.106 4.320 -0.002 0.000 0.217 114 A C 2.062 179.632 177.584 -0.024 0.000 1.181 114 A CA 1.971 53.986 52.037 -0.037 0.000 0.623 114 A CB -0.656 18.309 19.000 -0.058 0.000 0.818 114 A HN 0.416 nan 8.150 nan 0.000 0.443 115 N N -0.296 118.400 118.700 -0.007 0.000 2.188 115 N HA -0.147 4.592 4.740 -0.002 0.000 0.184 115 N C 1.685 177.208 175.510 0.022 0.000 1.018 115 N CA 1.415 54.462 53.050 -0.004 0.000 0.858 115 N CB -0.403 38.092 38.487 0.014 0.000 0.989 115 N HN 0.772 nan 8.380 nan 0.000 0.426 116 E N 0.982 121.213 120.200 0.053 0.000 2.077 116 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 116 E C 1.724 178.356 176.600 0.053 0.000 0.989 116 E CA 0.900 57.342 56.400 0.070 0.000 0.800 116 E CB 0.071 29.863 29.700 0.152 0.000 0.746 116 E HN 0.352 nan 8.360 nan 0.000 0.452 117 E N 0.212 120.437 120.200 0.041 0.000 2.077 117 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 117 E C 2.183 178.785 176.600 0.004 0.000 0.989 117 E CA 0.981 57.394 56.400 0.021 0.000 0.800 117 E CB 0.021 29.723 29.700 0.002 0.000 0.746 117 E HN 0.344 nan 8.360 nan 0.000 0.452 118 L N -0.176 121.039 121.223 -0.013 0.000 2.209 118 L HA -0.029 4.310 4.340 -0.002 0.000 0.207 118 L C 2.556 179.425 176.870 -0.002 0.000 1.094 118 L CA 1.452 56.276 54.840 -0.027 0.000 0.790 118 L CB -0.000 42.013 42.059 -0.075 0.000 0.932 118 L HN 0.236 nan 8.230 nan 0.000 0.447 119 T N -5.282 109.282 114.554 0.018 0.000 2.985 119 T HA 0.303 4.652 4.350 -0.002 0.000 0.254 119 T C 1.424 176.149 174.700 0.042 0.000 1.021 119 T CA 0.552 62.681 62.100 0.049 0.000 0.957 119 T CB 1.080 70.002 68.868 0.089 0.000 1.047 119 T HN 0.358 nan 8.240 nan 0.000 0.511 120 G N 1.483 110.302 108.800 0.032 0.000 2.217 120 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.246 120 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.246 120 G C 0.119 175.031 174.900 0.020 0.000 0.990 120 G CA 0.372 45.488 45.100 0.027 0.000 0.627 120 G HN 1.302 nan 8.290 nan 0.000 0.522 121 K N 0.298 120.710 120.400 0.019 0.000 2.378 121 K HA 0.774 5.093 4.320 -0.002 0.000 0.252 121 K C 0.113 176.707 176.600 -0.011 0.000 0.931 121 K CA -0.286 55.998 56.287 -0.005 0.000 0.794 121 K CB 1.875 34.371 32.500 -0.006 0.000 1.181 121 K HN 1.108 nan 8.250 nan 0.000 0.425 122 K N 0.755 121.115 120.400 -0.066 0.000 2.118 122 K HA 0.660 4.979 4.320 -0.002 0.000 0.240 122 K C 0.726 177.272 176.600 -0.090 0.000 1.035 122 K CA 0.329 56.560 56.287 -0.093 0.000 0.899 122 K CB 0.405 32.700 32.500 -0.342 0.000 1.085 122 K HN 1.492 nan 8.250 nan 0.000 0.498 123 G N -0.830 107.930 108.800 -0.067 0.000 2.760 123 G HA2 0.251 4.210 3.960 -0.002 0.000 0.246 123 G HA3 0.251 4.210 3.960 -0.002 0.000 0.246 123 G C 0.347 175.244 174.900 -0.006 0.000 1.359 123 G CA -0.246 44.825 45.100 -0.048 0.000 0.861 123 G HN 1.706 nan 8.290 nan 0.000 0.541 124 G N -1.151 107.646 108.800 -0.005 0.000 2.741 124 G HA2 0.137 4.096 3.960 -0.002 0.000 0.222 124 G HA3 0.137 4.096 3.960 -0.002 0.000 0.222 124 G C 0.285 175.180 174.900 -0.007 0.000 1.364 124 G CA 0.783 45.888 45.100 0.008 0.000 0.866 124 G HN 1.609 nan 8.290 nan 0.000 0.555 125 K N -0.917 119.489 120.400 0.010 0.000 2.536 125 K HA 0.353 4.672 4.320 -0.002 0.000 0.203 125 K C -0.439 176.259 176.600 0.164 0.000 1.063 125 K CA -0.072 56.185 56.287 -0.050 0.000 1.063 125 K CB 1.153 33.470 32.500 -0.305 0.000 0.843 125 K HN 0.351 nan 8.250 nan 0.000 0.521 126 F N 2.500 122.469 119.950 0.032 0.000 2.547 126 F HA 0.322 4.848 4.527 -0.002 0.000 0.316 126 F C -2.225 173.601 175.800 0.043 0.000 1.121 126 F CA -2.400 55.638 58.000 0.063 0.000 0.911 126 F CB 1.936 40.968 39.000 0.052 0.000 1.179 126 F HN -0.182 nan 8.300 nan 0.000 0.443 127 P HA 0.022 nan 4.420 nan 0.000 0.245 127 P C -0.322 176.836 177.300 -0.238 0.000 1.206 127 P CA 0.602 63.155 63.100 -0.912 0.000 0.781 127 P CB 0.437 31.593 31.700 -0.906 0.000 0.994 128 V N 2.406 122.260 119.914 -0.102 0.000 2.364 128 V HA 0.169 4.288 4.120 -0.002 0.000 0.272 128 V C 0.371 176.600 176.094 0.225 0.000 1.036 128 V CA -0.702 61.630 62.300 0.055 0.000 0.880 128 V CB 0.361 32.169 31.823 -0.026 0.000 0.991 128 V HN 0.198 nan 8.190 nan 0.000 0.460 129 H N 7.850 127.150 119.070 0.384 0.000 2.562 129 H HA 0.294 4.849 4.556 -0.002 0.000 0.314 129 H C -1.918 173.470 175.328 0.101 0.000 1.079 129 H CA -1.999 54.146 56.048 0.162 0.000 1.349 129 H CB 2.483 32.246 29.762 0.001 0.000 1.432 129 H HN 0.327 nan 8.280 nan 0.000 0.479 130 P HA -0.155 nan 4.420 nan 0.000 0.215 130 P C 1.084 178.492 177.300 0.180 0.000 1.157 130 P CA 1.195 64.362 63.100 0.110 0.000 0.868 130 P CB 0.642 32.358 31.700 0.028 0.000 0.788 131 N N -0.993 117.902 118.700 0.325 0.000 2.197 131 N HA -0.074 4.665 4.740 -0.002 0.000 0.184 131 N C 1.237 176.760 175.510 0.022 0.000 1.030 131 N CA 1.168 54.318 53.050 0.166 0.000 0.851 131 N CB -0.772 37.810 38.487 0.158 0.000 1.003 131 N HN 0.032 nan 8.380 nan 0.000 0.430 132 D N -0.691 119.628 120.400 -0.135 0.000 2.277 132 D HA -0.021 4.618 4.640 -0.002 0.000 0.208 132 D C 1.212 177.294 176.300 -0.364 0.000 0.962 132 D CA 1.013 54.775 54.000 -0.396 0.000 0.865 132 D CB 0.108 40.458 40.800 -0.750 0.000 0.939 132 D HN 0.516 nan 8.370 nan 0.000 0.510 133 H N -1.388 117.717 119.070 0.058 0.000 2.317 133 H HA 0.176 4.731 4.556 -0.002 0.000 0.291 133 H C 2.053 177.408 175.328 0.045 0.000 0.999 133 H CA 0.052 56.130 56.048 0.050 0.000 1.336 133 H CB 0.331 30.127 29.762 0.057 0.000 1.485 133 H HN -0.172 nan 8.280 nan 0.000 0.597 134 V N 1.229 121.251 119.914 0.181 0.000 2.427 134 V HA -0.176 3.943 4.120 -0.002 0.000 0.248 134 V C 1.344 177.482 176.094 0.074 0.000 1.051 134 V CA 1.856 64.220 62.300 0.108 0.000 1.048 134 V CB -0.339 31.537 31.823 0.088 0.000 0.666 134 V HN 0.382 nan 8.190 nan 0.000 0.456 135 N N 0.048 118.784 118.700 0.060 0.000 2.268 135 N HA 0.046 4.784 4.740 -0.002 0.000 0.204 135 N C 0.556 176.054 175.510 -0.021 0.000 1.124 135 N CA -0.024 53.038 53.050 0.020 0.000 0.838 135 N CB -0.136 38.363 38.487 0.021 0.000 0.994 135 N HN 0.402 nan 8.380 nan 0.000 0.489 136 K N -0.172 120.222 120.400 -0.010 0.000 2.472 136 K HA 0.150 4.469 4.320 -0.002 0.000 0.280 136 K C 0.736 177.252 176.600 -0.139 0.000 1.028 136 K CA 0.987 57.242 56.287 -0.053 0.000 1.045 136 K CB -0.066 32.434 32.500 0.001 0.000 0.902 136 K HN 0.279 nan 8.250 nan 0.000 0.478 137 G N 2.977 111.660 108.800 -0.195 0.000 2.153 137 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.252 137 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.252 137 G C -0.437 174.242 174.900 -0.368 0.000 0.994 137 G CA 0.480 45.373 45.100 -0.345 0.000 0.698 137 G HN 0.628 nan 8.290 nan 0.000 0.521 138 Q N -0.559 119.111 119.800 -0.217 0.000 2.394 138 Q HA 0.718 5.057 4.340 -0.002 0.000 0.273 138 Q C -0.269 175.664 176.000 -0.110 0.000 1.089 138 Q CA -0.378 55.323 55.803 -0.170 0.000 0.812 138 Q CB 2.272 30.942 28.738 -0.114 0.000 1.353 138 Q HN 0.272 nan 8.270 nan 0.000 0.438 139 S N -0.310 115.332 115.700 -0.096 0.000 2.648 139 S HA 0.308 4.777 4.470 -0.002 0.000 0.305 139 S C 0.620 175.198 174.600 -0.037 0.000 1.094 139 S CA -0.432 57.731 58.200 -0.060 0.000 0.983 139 S CB 1.773 64.937 63.200 -0.060 0.000 1.101 139 S HN 0.633 nan 8.310 nan 0.000 0.514 140 S N 1.931 117.619 115.700 -0.019 0.000 2.423 140 S HA -0.072 4.397 4.470 -0.002 0.000 0.231 140 S C 1.415 176.032 174.600 0.028 0.000 1.014 140 S CA 1.407 59.612 58.200 0.009 0.000 0.965 140 S CB -0.696 62.487 63.200 -0.028 0.000 0.785 140 S HN 0.730 nan 8.310 nan 0.000 0.495 141 N N 2.118 120.816 118.700 -0.004 0.000 2.223 141 N HA -0.084 4.655 4.740 -0.002 0.000 0.185 141 N C 1.243 176.754 175.510 0.003 0.000 1.016 141 N CA 1.569 54.622 53.050 0.004 0.000 0.863 141 N CB -0.353 38.125 38.487 -0.015 0.000 0.983 141 N HN 0.739 nan 8.380 nan 0.000 0.429 142 D N -1.404 118.977 120.400 -0.032 0.000 2.380 142 D HA 0.150 4.789 4.640 -0.002 0.000 0.212 142 D C 1.342 177.603 176.300 -0.065 0.000 1.021 142 D CA 0.315 54.277 54.000 -0.064 0.000 0.884 142 D CB -0.425 40.308 40.800 -0.111 0.000 1.001 142 D HN -0.101 nan 8.370 nan 0.000 0.506 143 S N -0.232 115.444 115.700 -0.039 0.000 2.395 143 S HA 0.041 4.510 4.470 -0.002 0.000 0.225 143 S C 1.387 175.992 174.600 0.008 0.000 1.027 143 S CA 0.200 58.377 58.200 -0.039 0.000 0.965 143 S CB -0.412 62.778 63.200 -0.017 0.000 0.812 143 S HN 0.228 nan 8.310 nan 0.000 0.482 144 F N 2.853 122.760 119.950 -0.072 0.000 2.146 144 F HA 0.051 4.577 4.527 -0.002 0.000 0.298 144 F C -1.236 174.517 175.800 -0.077 0.000 1.096 144 F CA 0.605 58.562 58.000 -0.070 0.000 1.275 144 F CB -1.029 37.932 39.000 -0.066 0.000 1.008 144 F HN 0.160 nan 8.300 nan 0.000 0.480 145 P HA -0.119 nan 4.420 nan 0.000 0.218 145 P C 1.590 178.762 177.300 -0.212 0.000 1.149 145 P CA 2.093 65.160 63.100 -0.055 0.000 0.817 145 P CB -0.208 31.519 31.700 0.045 0.000 0.785 146 T N -0.546 113.920 114.554 -0.148 0.000 2.746 146 T HA -0.128 4.221 4.350 -0.002 0.000 0.267 146 T C 1.904 176.531 174.700 -0.121 0.000 1.039 146 T CA 1.666 63.701 62.100 -0.109 0.000 1.142 146 T CB -0.920 67.910 68.868 -0.064 0.000 0.866 146 T HN 0.048 nan 8.240 nan 0.000 0.444 147 A N 1.106 123.809 122.820 -0.195 0.000 1.969 147 A HA 0.005 4.324 4.320 -0.002 0.000 0.218 147 A C 2.296 179.712 177.584 -0.279 0.000 1.169 147 A CA 1.282 53.166 52.037 -0.254 0.000 0.635 147 A CB -0.655 18.136 19.000 -0.349 0.000 0.810 147 A HN 0.461 nan 8.150 nan 0.000 0.445 148 M N -1.545 117.859 119.600 -0.326 0.000 2.117 148 M HA -0.148 4.331 4.480 -0.002 0.000 0.262 148 M C 2.099 178.380 176.300 -0.032 0.000 1.065 148 M CA 1.651 56.809 55.300 -0.236 0.000 1.114 148 M CB -0.565 31.892 32.600 -0.237 0.000 1.361 148 M HN 0.559 nan 8.290 nan 0.000 0.408 149 H N -0.305 118.682 119.070 -0.139 0.000 2.363 149 H HA -0.021 4.534 4.556 -0.002 0.000 0.301 149 H C 2.195 177.522 175.328 -0.001 0.000 1.074 149 H CA 1.104 57.110 56.048 -0.069 0.000 1.354 149 H CB 0.155 29.928 29.762 0.018 0.000 1.397 149 H HN 0.326 nan 8.280 nan 0.000 0.516 150 I N 0.852 121.457 120.570 0.060 0.000 2.163 150 I HA -0.277 3.892 4.170 -0.002 0.000 0.243 150 I C 2.878 179.023 176.117 0.047 0.000 1.085 150 I CA 0.966 62.265 61.300 -0.002 0.000 1.347 150 I CB -0.328 37.544 38.000 -0.213 0.000 1.044 150 I HN 0.247 nan 8.210 nan 0.000 0.408 151 A N 0.438 123.230 122.820 -0.047 0.000 1.883 151 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 151 A C 2.386 179.923 177.584 -0.078 0.000 1.186 151 A CA 2.589 54.585 52.037 -0.068 0.000 0.624 151 A CB -1.166 17.761 19.000 -0.121 0.000 0.822 151 A HN 0.404 nan 8.150 nan 0.000 0.444 152 T N -0.349 114.123 114.554 -0.137 0.000 2.684 152 T HA -0.134 4.215 4.350 -0.002 0.000 0.267 152 T C 1.892 176.450 174.700 -0.238 0.000 1.036 152 T CA 1.647 63.587 62.100 -0.267 0.000 1.148 152 T CB -0.513 68.069 68.868 -0.476 0.000 0.863 152 T HN 0.152 nan 8.240 nan 0.000 0.436 153 V N 1.502 121.323 119.914 -0.155 0.000 2.295 153 V HA -0.133 3.986 4.120 -0.002 0.000 0.246 153 V C 2.539 178.635 176.094 0.003 0.000 1.049 153 V CA 1.521 63.760 62.300 -0.102 0.000 1.024 153 V CB -0.692 31.129 31.823 -0.003 0.000 0.648 153 V HN 0.433 nan 8.190 nan 0.000 0.447 154 L N -0.114 121.148 121.223 0.065 0.000 2.012 154 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 154 L C 2.714 179.599 176.870 0.026 0.000 1.073 154 L CA 1.761 56.639 54.840 0.064 0.000 0.748 154 L CB -0.801 41.300 42.059 0.069 0.000 0.891 154 L HN 0.392 nan 8.230 nan 0.000 0.431 155 A N -0.598 122.222 122.820 0.000 0.000 1.930 155 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 155 A C 2.331 179.929 177.584 0.023 0.000 1.175 155 A CA 2.155 54.194 52.037 0.003 0.000 0.627 155 A CB -0.791 18.200 19.000 -0.015 0.000 0.815 155 A HN 0.394 nan 8.150 nan 0.000 0.443 156 T N -0.339 114.230 114.554 0.026 0.000 2.777 156 T HA -0.095 4.254 4.350 -0.002 0.000 0.266 156 T C 2.013 176.747 174.700 0.056 0.000 1.040 156 T CA 1.810 63.957 62.100 0.078 0.000 1.141 156 T CB -0.143 68.805 68.868 0.134 0.000 0.868 156 T HN 0.368 nan 8.240 nan 0.000 0.444 157 K N 0.914 121.337 120.400 0.039 0.000 2.155 157 K HA 0.083 4.402 4.320 -0.002 0.000 0.203 157 K C 2.385 179.004 176.600 0.031 0.000 1.052 157 K CA 1.026 57.335 56.287 0.037 0.000 0.948 157 K CB 0.020 32.543 32.500 0.038 0.000 0.728 157 K HN 0.385 nan 8.250 nan 0.000 0.448 158 Q N -1.205 118.612 119.800 0.029 0.000 2.373 158 Q HA 0.067 4.406 4.340 -0.002 0.000 0.210 158 Q C 1.599 177.614 176.000 0.024 0.000 0.913 158 Q CA 0.566 56.383 55.803 0.024 0.000 0.911 158 Q CB 0.540 29.291 28.738 0.021 0.000 1.040 158 Q HN 0.270 nan 8.270 nan 0.000 0.521 159 Q N -0.465 119.352 119.800 0.028 0.000 2.514 159 Q HA 0.055 4.394 4.340 -0.002 0.000 0.208 159 Q C 1.652 177.672 176.000 0.034 0.000 0.938 159 Q CA 0.210 56.030 55.803 0.028 0.000 0.892 159 Q CB 0.167 28.920 28.738 0.025 0.000 1.050 159 Q HN 0.122 nan 8.270 nan 0.000 0.595 160 L N 0.848 122.095 121.223 0.041 0.000 2.102 160 L HA 0.040 4.378 4.340 -0.002 0.000 0.202 160 L C 1.952 178.844 176.870 0.037 0.000 1.076 160 L CA 1.432 56.297 54.840 0.041 0.000 0.761 160 L CB -0.247 41.846 42.059 0.056 0.000 0.921 160 L HN 0.201 nan 8.230 nan 0.000 0.444 161 I N 0.061 120.655 120.570 0.040 0.000 2.179 161 I HA -0.207 3.962 4.170 -0.002 0.000 0.242 161 I C -0.439 175.699 176.117 0.034 0.000 1.088 161 I CA 1.270 62.592 61.300 0.036 0.000 1.357 161 I CB -1.321 36.701 38.000 0.037 0.000 1.051 161 I HN 0.254 nan 8.210 nan 0.000 0.409 162 P HA -0.148 nan 4.420 nan 0.000 0.217 162 P C 1.462 178.787 177.300 0.043 0.000 1.150 162 P CA 1.692 64.812 63.100 0.034 0.000 0.832 162 P CB -0.023 31.694 31.700 0.030 0.000 0.787 163 A N -0.361 122.485 122.820 0.043 0.000 1.877 163 A HA -0.172 4.147 4.320 -0.002 0.000 0.216 163 A C 2.220 179.840 177.584 0.061 0.000 1.186 163 A CA 1.500 53.567 52.037 0.050 0.000 0.620 163 A CB -1.676 17.351 19.000 0.044 0.000 0.822 163 A HN 0.100 nan 8.150 nan 0.000 0.443 164 L N -0.302 120.952 121.223 0.050 0.000 2.046 164 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 164 L C 2.349 179.255 176.870 0.059 0.000 1.077 164 L CA 1.268 56.140 54.840 0.053 0.000 0.747 164 L CB -0.725 41.356 42.059 0.036 0.000 0.896 164 L HN 0.423 nan 8.230 nan 0.000 0.432 165 N N 0.294 119.024 118.700 0.050 0.000 2.166 165 N HA -0.201 4.538 4.740 -0.002 0.000 0.186 165 N C 1.663 177.210 175.510 0.061 0.000 1.019 165 N CA 1.330 54.407 53.050 0.044 0.000 0.856 165 N CB -0.383 38.122 38.487 0.030 0.000 0.993 165 N HN 0.329 nan 8.380 nan 0.000 0.426 166 N N 1.237 119.989 118.700 0.086 0.000 2.120 166 N HA -0.120 4.619 4.740 -0.002 0.000 0.188 166 N C 1.662 177.295 175.510 0.204 0.000 1.024 166 N CA 0.633 53.772 53.050 0.149 0.000 0.852 166 N CB -0.333 38.230 38.487 0.126 0.000 1.003 166 N HN 0.109 nan 8.380 nan 0.000 0.424 167 L N 0.014 121.325 121.223 0.146 0.000 2.027 167 L HA 0.047 4.386 4.340 -0.002 0.000 0.206 167 L C 2.069 179.026 176.870 0.145 0.000 1.074 167 L CA 1.249 56.182 54.840 0.156 0.000 0.745 167 L CB -1.138 41.012 42.059 0.151 0.000 0.898 167 L HN 0.288 nan 8.230 nan 0.000 0.433 168 L N -0.720 120.563 121.223 0.100 0.000 1.989 168 L HA -0.216 4.123 4.340 -0.002 0.000 0.211 168 L C 2.357 179.249 176.870 0.036 0.000 1.071 168 L CA 2.598 57.479 54.840 0.068 0.000 0.749 168 L CB -1.290 40.795 42.059 0.043 0.000 0.890 168 L HN 0.360 nan 8.230 nan 0.000 0.431 169 T N -1.278 113.279 114.554 0.005 0.000 2.684 169 T HA -0.240 4.109 4.350 -0.002 0.000 0.267 169 T C 1.735 176.326 174.700 -0.182 0.000 1.036 169 T CA 2.213 64.246 62.100 -0.113 0.000 1.148 169 T CB -0.532 68.227 68.868 -0.182 0.000 0.863 169 T HN 0.379 nan 8.240 nan 0.000 0.436 170 Y N 0.844 121.122 120.300 -0.036 0.000 2.314 170 Y HA 0.157 4.706 4.550 -0.002 0.000 0.293 170 Y C 2.200 178.066 175.900 -0.057 0.000 1.129 170 Y CA 0.395 58.458 58.100 -0.061 0.000 1.201 170 Y CB -0.417 38.002 38.460 -0.068 0.000 0.999 170 Y HN 0.125 nan 8.280 nan 0.000 0.541 171 L N -0.457 120.850 121.223 0.140 0.000 2.046 171 L HA -0.291 4.048 4.340 -0.002 0.000 0.208 171 L C 2.320 179.207 176.870 0.028 0.000 1.077 171 L CA 1.495 56.430 54.840 0.159 0.000 0.747 171 L CB -0.553 41.649 42.059 0.238 0.000 0.896 171 L HN 0.299 nan 8.230 nan 0.000 0.432 172 Q N -0.210 119.576 119.800 -0.024 0.000 1.993 172 Q HA -0.214 4.125 4.340 -0.002 0.000 0.202 172 Q C 1.929 177.820 176.000 -0.180 0.000 0.984 172 Q CA 1.780 57.529 55.803 -0.089 0.000 0.837 172 Q CB -0.080 28.609 28.738 -0.082 0.000 0.902 172 Q HN 0.431 nan 8.270 nan 0.000 0.423 173 D N 0.289 120.566 120.400 -0.205 0.000 2.117 173 D HA -0.139 4.499 4.640 -0.002 0.000 0.197 173 D C 1.778 177.886 176.300 -0.320 0.000 0.987 173 D CA 1.014 54.867 54.000 -0.245 0.000 0.829 173 D CB -0.055 40.579 40.800 -0.275 0.000 0.961 173 D HN 0.033 nan 8.370 nan 0.000 0.460 174 K N 0.536 120.720 120.400 -0.359 0.000 2.097 174 K HA -0.029 4.290 4.320 -0.002 0.000 0.206 174 K C 2.057 177.847 176.600 -1.351 0.000 1.049 174 K CA 0.956 56.866 56.287 -0.629 0.000 0.933 174 K CB -0.337 31.869 32.500 -0.490 0.000 0.717 174 K HN 0.237 nan 8.250 nan 0.000 0.442 175 S N -0.382 114.658 115.700 -1.100 0.000 2.535 175 S HA -0.007 4.462 4.470 -0.002 0.000 0.214 175 S C 1.867 176.134 174.600 -0.556 0.000 0.980 175 S CA 0.173 57.690 58.200 -1.139 0.000 0.907 175 S CB 0.676 63.565 63.200 -0.519 0.000 0.790 175 S HN 0.060 nan 8.310 nan 0.000 0.510 176 K N 2.260 122.405 120.400 -0.424 0.000 2.077 176 K HA -0.158 4.161 4.320 -0.002 0.000 0.213 176 K C 0.565 177.067 176.600 -0.164 0.000 1.051 176 K CA 2.204 58.352 56.287 -0.230 0.000 0.929 176 K CB -1.164 31.218 32.500 -0.198 0.000 0.715 176 K HN 0.682 nan 8.250 nan 0.000 0.451 177 D N -1.719 118.559 120.400 -0.203 0.000 2.525 177 D HA 0.102 4.741 4.640 -0.002 0.000 0.229 177 D C 0.174 176.549 176.300 0.126 0.000 1.202 177 D CA -0.107 53.864 54.000 -0.048 0.000 0.828 177 D CB -0.088 40.694 40.800 -0.032 0.000 1.008 177 D HN 0.462 nan 8.370 nan 0.000 0.493 178 W N 1.735 122.992 121.300 -0.073 0.000 3.330 178 W HA 0.072 4.732 4.660 0.001 0.000 0.348 178 W C 1.282 177.772 176.519 -0.048 0.000 1.205 178 W CA -0.622 56.676 57.345 -0.077 0.000 1.841 178 W CB -0.160 29.219 29.460 -0.135 0.000 1.084 178 W HN 0.090 nan 8.180 nan 0.000 0.665 179 D N -0.122 120.370 120.400 0.153 0.000 2.312 179 D HA -0.102 4.537 4.640 -0.002 0.000 0.211 179 D C 1.821 178.160 176.300 0.064 0.000 0.964 179 D CA 1.421 55.473 54.000 0.087 0.000 0.877 179 D CB -0.461 40.368 40.800 0.048 0.000 0.924 179 D HN 0.219 nan 8.370 nan 0.000 0.515 180 K N 0.908 121.349 120.400 0.069 0.000 2.418 180 K HA 0.212 4.531 4.320 -0.002 0.000 0.195 180 K C 1.481 178.096 176.600 0.026 0.000 1.035 180 K CA 0.195 56.507 56.287 0.041 0.000 1.003 180 K CB -0.517 32.006 32.500 0.039 0.000 0.793 180 K HN 0.287 nan 8.250 nan 0.000 0.494 181 I N 2.805 123.390 120.570 0.026 0.000 2.308 181 I HA 0.221 4.390 4.170 -0.002 0.000 0.293 181 I C -0.580 175.529 176.117 -0.013 0.000 1.078 181 I CA -0.727 60.559 61.300 -0.022 0.000 1.292 181 I CB 1.068 39.008 38.000 -0.100 0.000 1.423 181 I HN 0.111 nan 8.210 nan 0.000 0.493 182 I N 7.787 128.349 120.570 -0.013 0.000 2.297 182 I HA 0.215 4.384 4.170 -0.002 0.000 0.291 182 I C 0.378 176.488 176.117 -0.012 0.000 1.033 182 I CA -0.393 60.905 61.300 -0.005 0.000 1.253 182 I CB 0.590 38.589 38.000 -0.001 0.000 1.396 182 I HN 0.616 nan 8.210 nan 0.000 0.476 183 K N 6.388 126.784 120.400 -0.007 0.000 2.211 183 K HA 0.620 4.939 4.320 -0.002 0.000 0.237 183 K C -0.440 176.161 176.600 0.003 0.000 1.002 183 K CA -0.853 55.430 56.287 -0.007 0.000 0.885 183 K CB 2.360 34.855 32.500 -0.008 0.000 1.136 183 K HN 0.312 nan 8.250 nan 0.000 0.448 184 I N 2.094 122.666 120.570 0.005 0.000 2.342 184 I HA 0.230 4.399 4.170 -0.002 0.000 0.291 184 I C 0.034 176.161 176.117 0.015 0.000 1.010 184 I CA 0.160 61.465 61.300 0.009 0.000 1.308 184 I CB 0.853 38.858 38.000 0.008 0.000 1.400 184 I HN 0.938 nan 8.210 nan 0.000 0.488 185 G N 7.437 116.247 108.800 0.016 0.000 2.503 185 G HA2 0.393 4.352 3.960 -0.002 0.000 0.257 185 G HA3 0.393 4.352 3.960 -0.002 0.000 0.257 185 G C -0.442 174.473 174.900 0.026 0.000 1.214 185 G CA -0.584 44.528 45.100 0.019 0.000 0.839 185 G HN 0.696 nan 8.290 nan 0.000 0.559 186 R N 0.311 120.829 120.500 0.029 0.000 2.451 186 R HA 0.439 4.778 4.340 -0.002 0.000 0.307 186 R C -0.585 175.740 176.300 0.041 0.000 0.965 186 R CA -0.590 55.533 56.100 0.038 0.000 0.865 186 R CB 1.909 32.230 30.300 0.035 0.000 1.174 186 R HN 0.689 nan 8.270 nan 0.000 0.455 187 T N -0.911 113.688 114.554 0.075 0.000 2.829 187 T HA 0.266 4.615 4.350 -0.002 0.000 0.280 187 T C 0.459 175.286 174.700 0.211 0.000 0.999 187 T CA -0.663 61.490 62.100 0.089 0.000 0.983 187 T CB 0.859 69.809 68.868 0.136 0.000 0.968 187 T HN 0.865 nan 8.240 nan 0.000 0.446 188 H N 1.863 120.936 119.070 0.005 0.000 3.047 188 H HA -0.159 4.396 4.556 -0.002 0.000 0.263 188 H C 0.826 176.157 175.328 0.005 0.000 1.168 188 H CA 0.631 56.682 56.048 0.004 0.000 1.152 188 H CB -1.653 28.111 29.762 0.004 0.000 1.278 188 H HN 0.836 nan 8.280 nan 0.000 0.339 189 L N -1.863 119.414 121.223 0.090 0.000 4.429 189 L HA -0.290 4.049 4.340 -0.002 0.000 0.422 189 L C 0.456 177.363 176.870 0.062 0.000 1.149 189 L CA 1.142 56.019 54.840 0.061 0.000 0.972 189 L CB -0.928 41.157 42.059 0.044 0.000 2.059 189 L HN 0.312 nan 8.230 nan 0.000 0.870 190 Q N 0.403 120.253 119.800 0.084 0.000 2.226 190 Q HA 0.362 4.701 4.340 -0.002 0.000 0.256 190 Q C -0.124 175.903 176.000 0.046 0.000 0.962 190 Q CA -0.681 55.153 55.803 0.052 0.000 0.887 190 Q CB 1.388 30.147 28.738 0.036 0.000 1.282 190 Q HN 0.020 nan 8.270 nan 0.000 0.449 191 D N 0.845 121.261 120.400 0.027 0.000 2.455 191 D HA 0.303 4.942 4.640 -0.002 0.000 0.241 191 D C -0.228 176.087 176.300 0.025 0.000 1.138 191 D CA 0.345 54.359 54.000 0.023 0.000 0.877 191 D CB 0.802 41.610 40.800 0.014 0.000 1.187 191 D HN 0.563 nan 8.370 nan 0.000 0.451 192 A N 1.780 124.616 122.820 0.027 0.000 3.042 192 A HA 0.759 5.078 4.320 -0.002 0.000 0.229 192 A C 0.076 177.671 177.584 0.019 0.000 1.185 192 A CA -0.517 51.537 52.037 0.028 0.000 0.844 192 A CB 0.409 19.432 19.000 0.038 0.000 1.403 192 A HN 0.496 nan 8.150 nan 0.000 0.555 193 T N -0.557 114.008 114.554 0.018 0.000 2.902 193 T HA 0.649 4.998 4.350 -0.002 0.000 0.280 193 T C -2.766 171.942 174.700 0.012 0.000 0.992 193 T CA -1.565 60.542 62.100 0.013 0.000 1.015 193 T CB 0.694 69.569 68.868 0.012 0.000 1.044 193 T HN 0.334 nan 8.240 nan 0.000 0.520 194 P HA 0.538 nan 4.420 nan 0.000 0.277 194 P C -0.813 176.493 177.300 0.009 0.000 1.240 194 P CA -0.739 62.366 63.100 0.009 0.000 0.798 194 P CB 0.468 32.172 31.700 0.006 0.000 0.979 195 L N -1.648 119.581 121.223 0.011 0.000 2.469 195 L HA 0.781 5.120 4.340 -0.002 0.000 0.256 195 L C -0.215 176.667 176.870 0.019 0.000 1.006 195 L CA -1.022 53.825 54.840 0.013 0.000 0.832 195 L CB 1.846 43.910 42.059 0.009 0.000 1.421 195 L HN 0.341 nan 8.230 nan 0.000 0.410 196 T N -1.076 113.494 114.554 0.027 0.000 2.868 196 T HA 0.239 4.588 4.350 -0.002 0.000 0.292 196 T C 0.845 175.586 174.700 0.068 0.000 1.028 196 T CA -0.347 61.778 62.100 0.042 0.000 1.059 196 T CB 1.276 70.176 68.868 0.052 0.000 0.991 196 T HN 0.700 nan 8.240 nan 0.000 0.531 197 L N 1.211 122.481 121.223 0.077 0.000 2.093 197 L HA 0.114 4.453 4.340 -0.002 0.000 0.208 197 L C 2.644 179.685 176.870 0.286 0.000 1.085 197 L CA 1.857 56.776 54.840 0.132 0.000 0.755 197 L CB -1.005 41.019 42.059 -0.059 0.000 0.904 197 L HN 0.939 nan 8.230 nan 0.000 0.435 198 K N -0.940 119.614 120.400 0.256 0.000 2.063 198 K HA -0.241 4.078 4.320 -0.002 0.000 0.208 198 K C 2.099 178.792 176.600 0.153 0.000 1.048 198 K CA 1.862 58.282 56.287 0.222 0.000 0.928 198 K CB -0.158 32.424 32.500 0.137 0.000 0.713 198 K HN 0.482 nan 8.250 nan 0.000 0.442 199 Q N 0.283 120.139 119.800 0.093 0.000 2.096 199 Q HA -0.230 4.109 4.340 -0.002 0.000 0.204 199 Q C 2.092 178.082 176.000 -0.017 0.000 0.982 199 Q CA 1.994 57.815 55.803 0.031 0.000 0.850 199 Q CB -0.045 28.703 28.738 0.017 0.000 0.901 199 Q HN 0.450 nan 8.270 nan 0.000 0.422 200 E N -0.109 120.093 120.200 0.003 0.000 2.077 200 E HA -0.173 4.176 4.350 -0.002 0.000 0.193 200 E C 1.484 177.803 176.600 -0.469 0.000 0.989 200 E CA 0.828 57.136 56.400 -0.154 0.000 0.800 200 E CB -0.032 29.649 29.700 -0.031 0.000 0.746 200 E HN 0.313 nan 8.360 nan 0.000 0.452 201 F N 0.516 120.273 119.950 -0.321 0.000 2.502 201 F HA -0.118 4.408 4.527 -0.002 0.000 0.298 201 F C 2.667 178.332 175.800 -0.224 0.000 1.111 201 F CA 0.973 58.789 58.000 -0.306 0.000 1.445 201 F CB 0.074 39.136 39.000 0.103 0.000 1.081 201 F HN 0.120 nan 8.300 nan 0.000 0.558 202 S N -0.435 115.246 115.700 -0.031 0.000 2.423 202 S HA -0.072 4.397 4.470 -0.002 0.000 0.231 202 S C 2.355 176.887 174.600 -0.114 0.000 1.014 202 S CA 0.960 59.134 58.200 -0.043 0.000 0.965 202 S CB -1.099 62.084 63.200 -0.029 0.000 0.785 202 S HN 0.334 nan 8.310 nan 0.000 0.495 203 G N 0.777 109.448 108.800 -0.216 0.000 2.421 203 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.216 203 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.216 203 G C 1.227 176.079 174.900 -0.080 0.000 1.171 203 G CA 1.037 46.023 45.100 -0.190 0.000 0.775 203 G HN 0.584 nan 8.290 nan 0.000 0.543 204 Y N 0.711 120.955 120.300 -0.093 0.000 2.181 204 Y HA 0.037 4.586 4.550 -0.002 0.000 0.288 204 Y C 2.736 178.602 175.900 -0.056 0.000 1.146 204 Y CA -0.125 57.919 58.100 -0.093 0.000 1.164 204 Y CB -0.989 37.389 38.460 -0.137 0.000 0.982 204 Y HN 0.146 nan 8.280 nan 0.000 0.515 205 I N -0.355 120.279 120.570 0.106 0.000 2.163 205 I HA -0.331 3.838 4.170 -0.002 0.000 0.243 205 I C 2.198 178.288 176.117 -0.045 0.000 1.085 205 I CA 1.960 63.288 61.300 0.047 0.000 1.347 205 I CB -0.718 37.304 38.000 0.037 0.000 1.044 205 I HN 0.191 nan 8.210 nan 0.000 0.408 206 T N 0.097 114.570 114.554 -0.135 0.000 2.720 206 T HA -0.254 4.095 4.350 -0.002 0.000 0.268 206 T C 1.846 176.299 174.700 -0.412 0.000 1.037 206 T CA 1.388 63.277 62.100 -0.351 0.000 1.144 206 T CB -0.321 68.274 68.868 -0.454 0.000 0.864 206 T HN 0.428 nan 8.240 nan 0.000 0.444 207 Q N -0.061 119.618 119.800 -0.202 0.000 2.096 207 Q HA -0.073 4.266 4.340 -0.002 0.000 0.204 207 Q C 2.296 178.288 176.000 -0.013 0.000 0.982 207 Q CA 1.063 56.810 55.803 -0.092 0.000 0.850 207 Q CB -0.217 28.513 28.738 -0.014 0.000 0.901 207 Q HN 0.427 nan 8.270 nan 0.000 0.422 208 I N 0.838 121.409 120.570 0.002 0.000 2.286 208 I HA -0.163 4.006 4.170 -0.002 0.000 0.245 208 I C 1.989 178.136 176.117 0.050 0.000 1.104 208 I CA 1.250 62.570 61.300 0.033 0.000 1.397 208 I CB -1.074 36.956 38.000 0.050 0.000 1.072 208 I HN 0.243 nan 8.210 nan 0.000 0.417 209 E N 0.193 120.418 120.200 0.040 0.000 2.038 209 E HA -0.254 4.095 4.350 -0.002 0.000 0.195 209 E C 2.265 178.993 176.600 0.214 0.000 1.000 209 E CA 1.529 57.987 56.400 0.096 0.000 0.803 209 E CB -0.200 29.545 29.700 0.075 0.000 0.750 209 E HN 0.372 nan 8.360 nan 0.000 0.448 210 Y N 0.210 120.508 120.300 -0.002 0.000 2.224 210 Y HA -0.128 4.422 4.550 -0.001 0.000 0.289 210 Y C 2.308 178.191 175.900 -0.027 0.000 1.146 210 Y CA 0.638 58.730 58.100 -0.014 0.000 1.182 210 Y CB -1.074 37.378 38.460 -0.013 0.000 0.983 210 Y HN 0.053 nan 8.280 nan 0.000 0.524 211 A N -0.224 122.676 122.820 0.133 0.000 1.908 211 A HA -0.167 4.152 4.320 -0.002 0.000 0.218 211 A C 2.224 179.815 177.584 0.012 0.000 1.181 211 A CA 1.484 53.542 52.037 0.036 0.000 0.627 211 A CB -0.904 18.104 19.000 0.012 0.000 0.818 211 A HN 0.299 nan 8.150 nan 0.000 0.445 212 L N 0.064 121.309 121.223 0.038 0.000 2.083 212 L HA -0.132 4.207 4.340 -0.002 0.000 0.209 212 L C 2.366 179.245 176.870 0.016 0.000 1.083 212 L CA 1.853 56.708 54.840 0.025 0.000 0.752 212 L CB -1.314 40.768 42.059 0.039 0.000 0.899 212 L HN 0.510 nan 8.230 nan 0.000 0.433 213 E N -0.874 119.340 120.200 0.023 0.000 2.106 213 E HA -0.189 4.160 4.350 -0.002 0.000 0.192 213 E C 2.283 178.863 176.600 -0.034 0.000 0.984 213 E CA 0.773 57.168 56.400 -0.008 0.000 0.806 213 E CB -0.009 29.670 29.700 -0.034 0.000 0.750 213 E HN 0.438 nan 8.360 nan 0.000 0.458 214 R N 0.486 120.959 120.500 -0.045 0.000 2.096 214 R HA -0.082 4.257 4.340 -0.002 0.000 0.235 214 R C 2.411 178.654 176.300 -0.094 0.000 1.127 214 R CA 0.966 57.021 56.100 -0.075 0.000 0.968 214 R CB -0.260 29.987 30.300 -0.087 0.000 0.861 214 R HN 0.175 nan 8.270 nan 0.000 0.440 215 I N 0.969 121.483 120.570 -0.093 0.000 2.163 215 I HA -0.285 3.884 4.170 -0.002 0.000 0.243 215 I C 2.202 178.314 176.117 -0.008 0.000 1.085 215 I CA 1.265 62.509 61.300 -0.093 0.000 1.347 215 I CB -0.260 37.708 38.000 -0.054 0.000 1.044 215 I HN 0.158 nan 8.210 nan 0.000 0.408 216 E N 0.707 120.912 120.200 0.008 0.000 2.051 216 E HA -0.229 4.120 4.350 -0.002 0.000 0.192 216 E C 1.811 178.436 176.600 0.042 0.000 0.991 216 E CA 1.328 57.753 56.400 0.041 0.000 0.799 216 E CB -0.460 29.262 29.700 0.036 0.000 0.748 216 E HN 0.471 nan 8.360 nan 0.000 0.449 217 D N 0.514 120.921 120.400 0.011 0.000 2.117 217 D HA -0.102 4.537 4.640 -0.002 0.000 0.197 217 D C 1.787 178.100 176.300 0.021 0.000 0.987 217 D CA 1.459 55.466 54.000 0.012 0.000 0.829 217 D CB -0.172 40.620 40.800 -0.014 0.000 0.961 217 D HN 0.162 nan 8.370 nan 0.000 0.460 218 A N 0.249 123.075 122.820 0.010 0.000 2.014 218 A HA -0.041 4.278 4.320 -0.002 0.000 0.218 218 A C 2.286 179.948 177.584 0.130 0.000 1.163 218 A CA 0.558 52.629 52.037 0.057 0.000 0.652 218 A CB -0.519 18.457 19.000 -0.040 0.000 0.808 218 A HN 0.211 nan 8.150 nan 0.000 0.449 219 L N -0.766 120.496 121.223 0.065 0.000 2.395 219 L HA -0.100 4.239 4.340 -0.002 0.000 0.218 219 L C 2.281 179.007 176.870 -0.240 0.000 1.130 219 L CA 0.695 55.434 54.840 -0.167 0.000 0.826 219 L CB -0.264 41.618 42.059 -0.295 0.000 0.941 219 L HN 0.353 nan 8.230 nan 0.000 0.451 220 K N 0.124 120.535 120.400 0.018 0.000 2.044 220 K HA -0.196 4.123 4.320 -0.002 0.000 0.210 220 K C 1.866 178.537 176.600 0.118 0.000 1.049 220 K CA 1.216 57.593 56.287 0.150 0.000 0.927 220 K CB -0.056 32.512 32.500 0.112 0.000 0.713 220 K HN 0.110 nan 8.250 nan 0.000 0.443 221 K N 0.529 120.954 120.400 0.041 0.000 2.365 221 K HA 0.016 4.335 4.320 -0.002 0.000 0.197 221 K C 1.904 178.488 176.600 -0.028 0.000 1.042 221 K CA 0.501 56.821 56.287 0.055 0.000 0.987 221 K CB 0.024 32.565 32.500 0.068 0.000 0.779 221 K HN -0.006 nan 8.250 nan 0.000 0.484 222 V N 0.381 120.150 119.914 -0.243 0.000 3.041 222 V HA -0.145 3.974 4.120 -0.002 0.000 0.260 222 V C 1.597 177.549 176.094 -0.236 0.000 1.105 222 V CA 1.008 62.975 62.300 -0.555 0.000 1.125 222 V CB -0.779 30.633 31.823 -0.684 0.000 0.730 222 V HN 0.201 nan 8.190 nan 0.000 0.479 223 Y N -0.189 120.103 120.300 -0.012 0.000 2.421 223 Y HA 0.061 4.610 4.550 -0.002 0.000 0.292 223 Y C 1.177 177.248 175.900 0.285 0.000 1.136 223 Y CA 0.174 58.308 58.100 0.056 0.000 1.255 223 Y CB 0.014 38.411 38.460 -0.104 0.000 0.991 223 Y HN 0.165 nan 8.280 nan 0.000 0.552 224 L N 2.177 123.623 121.223 0.372 0.000 2.313 224 L HA 0.227 4.566 4.340 -0.002 0.000 0.282 224 L C -0.583 176.498 176.870 0.352 0.000 1.092 224 L CA -0.108 54.925 54.840 0.322 0.000 0.831 224 L CB 0.580 42.779 42.059 0.233 0.000 1.159 224 L HN 0.069 nan 8.230 nan 0.000 0.442 225 L N 2.671 124.052 121.223 0.264 0.000 2.317 225 L HA 0.445 4.784 4.340 -0.002 0.000 0.281 225 L C 1.079 177.990 176.870 0.069 0.000 1.024 225 L CA -0.417 54.527 54.840 0.173 0.000 0.810 225 L CB 1.809 43.993 42.059 0.208 0.000 1.240 225 L HN 0.718 nan 8.230 nan 0.000 0.427 226 A N 1.734 124.539 122.820 -0.026 0.000 2.168 226 A HA -0.067 4.252 4.320 -0.002 0.000 0.215 226 A C 1.022 178.552 177.584 -0.089 0.000 1.152 226 A CA 0.349 52.347 52.037 -0.066 0.000 0.716 226 A CB -0.270 18.671 19.000 -0.098 0.000 0.794 226 A HN 0.760 nan 8.150 nan 0.000 0.465 227 Q N -0.469 119.256 119.800 -0.124 0.000 2.263 227 Q HA 0.367 4.706 4.340 -0.002 0.000 0.289 227 Q C 1.032 176.961 176.000 -0.118 0.000 1.061 227 Q CA 1.462 57.107 55.803 -0.264 0.000 0.927 227 Q CB 0.132 28.387 28.738 -0.806 0.000 1.154 227 Q HN 0.894 nan 8.270 nan 0.000 0.378 228 G N 1.963 110.710 108.800 -0.089 0.000 2.231 228 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.206 228 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.206 228 G C 0.703 175.549 174.900 -0.090 0.000 0.996 228 G CA 0.104 45.194 45.100 -0.017 0.000 0.645 228 G HN 0.897 nan 8.290 nan 0.000 0.498 229 G N 0.526 109.246 108.800 -0.133 0.000 2.572 229 G HA2 0.387 4.346 3.960 -0.002 0.000 0.216 229 G HA3 0.387 4.346 3.960 -0.002 0.000 0.216 229 G C 1.545 176.347 174.900 -0.164 0.000 1.133 229 G CA 2.691 47.676 45.100 -0.192 0.000 0.791 229 G HN 2.102 nan 8.290 nan 0.000 0.538 230 T N -1.065 113.406 114.554 -0.140 0.000 13.885 230 T HA -0.422 3.927 4.350 -0.002 0.000 0.414 230 T C 1.953 176.601 174.700 -0.087 0.000 1.445 230 T CA 2.378 64.407 62.100 -0.118 0.000 2.305 230 T CB -1.437 67.360 68.868 -0.118 0.000 2.728 230 T HN 1.269 nan 8.240 nan 0.000 0.311 231 A N 1.128 123.911 122.820 -0.063 0.000 1.872 231 A HA 0.381 4.700 4.320 -0.002 0.000 0.214 231 A C 2.700 180.274 177.584 -0.017 0.000 1.187 231 A CA 3.358 55.374 52.037 -0.035 0.000 0.614 231 A CB -0.632 18.355 19.000 -0.021 0.000 0.826 231 A HN 2.042 nan 8.150 nan 0.000 0.442 232 V N -5.656 114.253 119.914 -0.007 0.000 3.346 232 V HA 0.630 4.749 4.120 -0.002 0.000 0.309 232 V C 1.024 177.140 176.094 0.037 0.000 1.457 232 V CA 0.747 63.074 62.300 0.045 0.000 1.069 232 V CB -0.313 31.567 31.823 0.094 0.000 0.944 232 V HN 1.494 nan 8.190 nan 0.000 0.449 233 G N 1.305 110.009 108.800 -0.160 0.000 2.231 233 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.206 233 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.206 233 G C 0.963 175.444 174.900 -0.699 0.000 0.996 233 G CA 0.864 45.602 45.100 -0.603 0.000 0.645 233 G HN 1.018 nan 8.290 nan 0.000 0.498 234 T N -1.269 113.175 114.554 -0.183 0.000 3.023 234 T HA 0.395 4.744 4.350 -0.002 0.000 0.266 234 T C 2.425 177.097 174.700 -0.047 0.000 1.093 234 T CA 1.835 63.935 62.100 0.000 0.000 1.129 234 T CB 0.099 69.043 68.868 0.126 0.000 0.899 234 T HN 2.223 nan 8.240 nan 0.000 0.491 235 G N 1.284 110.030 108.800 -0.089 0.000 2.141 235 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.231 235 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.231 235 G C 0.043 174.911 174.900 -0.053 0.000 0.984 235 G CA -0.037 45.020 45.100 -0.071 0.000 0.660 235 G HN 0.743 nan 8.290 nan 0.000 0.525 236 I N 0.315 120.861 120.570 -0.040 0.000 2.752 236 I HA 0.141 4.310 4.170 -0.002 0.000 0.289 236 I C 1.019 177.100 176.117 -0.061 0.000 1.197 236 I CA 0.944 62.225 61.300 -0.033 0.000 1.432 236 I CB 0.178 38.168 38.000 -0.016 0.000 1.359 236 I HN 0.313 nan 8.210 nan 0.000 0.571 237 N N 2.816 121.481 118.700 -0.058 0.000 2.878 237 N HA -0.197 4.542 4.740 -0.002 0.000 0.247 237 N C -0.462 174.968 175.510 -0.133 0.000 1.021 237 N CA 1.288 54.289 53.050 -0.082 0.000 0.873 237 N CB -1.115 37.319 38.487 -0.088 0.000 1.128 237 N HN 0.531 nan 8.380 nan 0.000 0.571 238 S N -0.229 115.394 115.700 -0.128 0.000 2.478 238 S HA 0.428 4.897 4.470 -0.002 0.000 0.312 238 S C -0.131 174.451 174.600 -0.029 0.000 1.094 238 S CA -0.766 57.320 58.200 -0.190 0.000 1.081 238 S CB 1.039 64.104 63.200 -0.225 0.000 1.007 238 S HN 0.118 nan 8.310 nan 0.000 0.475 239 K N 3.351 123.792 120.400 0.068 0.000 2.355 239 K HA 0.242 4.561 4.320 -0.002 0.000 0.270 239 K C -0.013 176.749 176.600 0.271 0.000 1.003 239 K CA -0.137 56.272 56.287 0.203 0.000 0.957 239 K CB 0.425 33.143 32.500 0.363 0.000 0.939 239 K HN 0.618 nan 8.250 nan 0.000 0.482 240 I N 1.460 122.127 120.570 0.161 0.000 2.775 240 I HA -0.176 3.993 4.170 -0.002 0.000 0.290 240 I C 1.458 177.719 176.117 0.239 0.000 1.203 240 I CA 1.376 62.766 61.300 0.149 0.000 1.433 240 I CB 0.174 38.214 38.000 0.067 0.000 1.354 240 I HN 1.029 nan 8.210 nan 0.000 0.579 241 G N 4.888 113.840 108.800 0.253 0.000 2.241 241 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.244 241 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.244 241 G C 0.762 175.888 174.900 0.377 0.000 0.998 241 G CA 0.452 45.732 45.100 0.300 0.000 0.621 241 G HN 0.624 nan 8.290 nan 0.000 0.519 242 F N 3.011 123.125 119.950 0.273 0.000 2.102 242 F HA -0.067 4.459 4.527 -0.002 0.000 0.298 242 F C 2.601 178.439 175.800 0.065 0.000 1.105 242 F CA 2.669 60.711 58.000 0.069 0.000 1.239 242 F CB -0.108 38.897 39.000 0.009 0.000 0.991 242 F HN 0.319 nan 8.300 nan 0.000 0.474 243 D N 0.602 121.158 120.400 0.259 0.000 2.116 243 D HA -0.282 4.357 4.640 -0.002 0.000 0.193 243 D C 2.204 178.566 176.300 0.103 0.000 0.998 243 D CA 2.278 56.372 54.000 0.156 0.000 0.836 243 D CB -1.238 39.641 40.800 0.132 0.000 0.951 243 D HN 0.450 nan 8.370 nan 0.000 0.449 244 I N 0.226 120.851 120.570 0.092 0.000 2.202 244 I HA -0.198 3.971 4.170 -0.002 0.000 0.242 244 I C 2.530 178.663 176.117 0.026 0.000 1.091 244 I CA 1.170 62.514 61.300 0.072 0.000 1.368 244 I CB -0.155 37.893 38.000 0.080 0.000 1.058 244 I HN -0.073 nan 8.210 nan 0.000 0.410 245 K N 0.199 120.592 120.400 -0.012 0.000 2.097 245 K HA -0.172 4.147 4.320 -0.002 0.000 0.205 245 K C 2.071 178.562 176.600 -0.182 0.000 1.050 245 K CA 1.391 57.631 56.287 -0.078 0.000 0.938 245 K CB -0.286 32.175 32.500 -0.065 0.000 0.718 245 K HN 0.149 nan 8.250 nan 0.000 0.442 246 F N 1.785 121.455 119.950 -0.466 0.000 2.095 246 F HA -0.269 4.257 4.527 -0.002 0.000 0.298 246 F C 2.130 177.789 175.800 -0.235 0.000 1.104 246 F CA 1.670 59.381 58.000 -0.481 0.000 1.232 246 F CB -0.347 38.248 39.000 -0.674 0.000 0.987 246 F HN -0.019 nan 8.300 nan 0.000 0.475 247 A N -0.125 122.671 122.820 -0.040 0.000 1.933 247 A HA -0.253 4.066 4.320 -0.002 0.000 0.218 247 A C 2.255 179.784 177.584 -0.093 0.000 1.175 247 A CA 1.705 53.718 52.037 -0.040 0.000 0.628 247 A CB -1.078 18.000 19.000 0.130 0.000 0.814 247 A HN 0.653 nan 8.150 nan 0.000 0.444 248 Q N -0.662 119.094 119.800 -0.074 0.000 2.084 248 Q HA -0.250 4.089 4.340 -0.002 0.000 0.202 248 Q C 2.013 177.955 176.000 -0.096 0.000 0.978 248 Q CA 1.965 57.737 55.803 -0.052 0.000 0.844 248 Q CB -0.111 28.608 28.738 -0.032 0.000 0.898 248 Q HN 0.439 nan 8.270 nan 0.000 0.426 249 K N -0.330 119.956 120.400 -0.191 0.000 2.063 249 K HA -0.121 4.198 4.320 -0.002 0.000 0.208 249 K C 1.851 178.319 176.600 -0.221 0.000 1.048 249 K CA 1.389 57.547 56.287 -0.215 0.000 0.928 249 K CB -0.390 31.919 32.500 -0.318 0.000 0.713 249 K HN 0.116 nan 8.250 nan 0.000 0.442 250 V N 0.345 120.029 119.914 -0.384 0.000 2.427 250 V HA -0.189 3.930 4.120 -0.002 0.000 0.248 250 V C 2.175 178.272 176.094 0.005 0.000 1.051 250 V CA 1.769 63.880 62.300 -0.314 0.000 1.048 250 V CB -0.683 30.775 31.823 -0.608 0.000 0.666 250 V HN 0.384 nan 8.190 nan 0.000 0.456 251 A N -0.127 122.738 122.820 0.076 0.000 1.902 251 A HA -0.252 4.067 4.320 -0.002 0.000 0.217 251 A C 2.179 179.825 177.584 0.103 0.000 1.181 251 A CA 1.965 54.115 52.037 0.188 0.000 0.623 251 A CB -0.437 18.629 19.000 0.110 0.000 0.818 251 A HN 0.618 nan 8.150 nan 0.000 0.443 252 E N -1.625 118.607 120.200 0.053 0.000 2.072 252 E HA -0.141 4.208 4.350 -0.002 0.000 0.191 252 E C 1.763 178.402 176.600 0.065 0.000 0.985 252 E CA 1.239 57.663 56.400 0.040 0.000 0.801 252 E CB -0.233 29.481 29.700 0.023 0.000 0.750 252 E HN 0.707 nan 8.360 nan 0.000 0.452 253 F N 1.344 121.266 119.950 -0.046 0.000 2.163 253 F HA -0.156 4.370 4.527 -0.002 0.000 0.297 253 F C 2.535 178.332 175.800 -0.006 0.000 1.094 253 F CA 1.784 59.760 58.000 -0.041 0.000 1.290 253 F CB -0.155 38.799 39.000 -0.078 0.000 1.017 253 F HN -0.033 nan 8.300 nan 0.000 0.483 254 T N -3.127 111.529 114.554 0.170 0.000 3.067 254 T HA -0.026 4.323 4.350 -0.002 0.000 0.257 254 T C 0.776 175.507 174.700 0.051 0.000 1.105 254 T CA 0.380 62.561 62.100 0.134 0.000 1.104 254 T CB -0.119 68.959 68.868 0.350 0.000 0.925 254 T HN 0.331 nan 8.240 nan 0.000 0.498 255 Q N 0.975 120.793 119.800 0.030 0.000 2.453 255 Q HA -0.130 4.209 4.340 -0.002 0.000 0.294 255 Q C -0.794 175.199 176.000 -0.011 0.000 1.295 255 Q CA 0.850 56.649 55.803 -0.007 0.000 0.853 255 Q CB -1.579 27.132 28.738 -0.045 0.000 1.193 255 Q HN 0.691 nan 8.270 nan 0.000 0.461 256 Q N 0.014 119.822 119.800 0.015 0.000 2.413 256 Q HA 0.448 4.787 4.340 -0.002 0.000 0.276 256 Q C -2.153 173.690 176.000 -0.262 0.000 1.099 256 Q CA -1.815 53.904 55.803 -0.140 0.000 0.814 256 Q CB 1.787 30.422 28.738 -0.172 0.000 1.379 256 Q HN -0.080 nan 8.270 nan 0.000 0.436 257 P HA 0.184 nan 4.420 nan 0.000 0.220 257 P C -0.679 176.325 177.300 -0.492 0.000 1.806 257 P CA -0.084 62.721 63.100 -0.492 0.000 0.976 257 P CB -0.665 30.668 31.700 -0.611 0.000 1.952 258 F N 1.725 121.638 119.950 -0.062 0.000 2.459 258 F HA 0.320 4.846 4.527 -0.002 0.000 0.346 258 F C 1.482 177.299 175.800 0.028 0.000 1.128 258 F CA 0.552 58.590 58.000 0.065 0.000 1.268 258 F CB 0.793 39.842 39.000 0.082 0.000 1.161 258 F HN -0.012 nan 8.300 nan 0.000 0.583 259 K N 0.014 120.586 120.400 0.287 0.000 2.522 259 K HA 0.356 4.675 4.320 -0.002 0.000 0.275 259 K C -0.843 175.879 176.600 0.202 0.000 1.006 259 K CA -1.111 55.284 56.287 0.181 0.000 0.890 259 K CB 1.988 34.558 32.500 0.116 0.000 1.475 259 K HN 0.484 nan 8.250 nan 0.000 0.441 260 T N 0.512 115.157 114.554 0.153 0.000 2.899 260 T HA 0.366 4.715 4.350 -0.002 0.000 0.295 260 T C -0.376 174.399 174.700 0.125 0.000 1.033 260 T CA -0.369 61.817 62.100 0.143 0.000 1.084 260 T CB 0.526 69.463 68.868 0.116 0.000 0.979 260 T HN 0.569 nan 8.240 nan 0.000 0.532 261 A N 5.913 128.799 122.820 0.110 0.000 2.451 261 A HA 0.413 4.732 4.320 -0.002 0.000 0.266 261 A C -1.378 176.248 177.584 0.070 0.000 1.119 261 A CA -1.153 50.940 52.037 0.094 0.000 0.786 261 A CB -0.030 19.012 19.000 0.071 0.000 1.061 261 A HN 0.677 nan 8.150 nan 0.000 0.503 262 P HA -0.098 nan 4.420 nan 0.000 0.216 262 P C 0.268 177.610 177.300 0.070 0.000 1.150 262 P CA 1.146 64.288 63.100 0.070 0.000 0.837 262 P CB 0.223 31.966 31.700 0.073 0.000 0.786 263 N N -0.340 118.404 118.700 0.074 0.000 2.524 263 N HA 0.059 4.798 4.740 -0.002 0.000 0.261 263 N C 0.623 176.151 175.510 0.030 0.000 0.998 263 N CA -0.259 52.850 53.050 0.098 0.000 0.915 263 N CB 0.784 39.359 38.487 0.147 0.000 1.187 263 N HN -0.248 nan 8.380 nan 0.000 0.507 264 K N 2.697 123.024 120.400 -0.121 0.000 2.217 264 K HA 0.004 4.323 4.320 -0.002 0.000 0.202 264 K C 1.264 177.695 176.600 -0.282 0.000 1.051 264 K CA 0.837 56.974 56.287 -0.248 0.000 0.952 264 K CB -0.127 32.145 32.500 -0.380 0.000 0.736 264 K HN 0.464 nan 8.250 nan 0.000 0.453 265 F N 2.051 122.002 119.950 0.001 0.000 2.102 265 F HA -0.141 4.385 4.527 -0.002 0.000 0.298 265 F C 2.531 178.320 175.800 -0.019 0.000 1.105 265 F CA 1.197 59.192 58.000 -0.007 0.000 1.239 265 F CB -0.538 38.462 39.000 -0.000 0.000 0.991 265 F HN 0.102 nan 8.300 nan 0.000 0.474 266 E N 0.473 120.768 120.200 0.159 0.000 2.110 266 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 266 E C 2.186 178.789 176.600 0.005 0.000 0.988 266 E CA 1.370 57.816 56.400 0.076 0.000 0.804 266 E CB -0.165 29.586 29.700 0.084 0.000 0.745 266 E HN 0.321 nan 8.360 nan 0.000 0.458 267 S N 0.151 115.843 115.700 -0.013 0.000 2.402 267 S HA -0.100 4.369 4.470 -0.002 0.000 0.229 267 S C 1.807 176.332 174.600 -0.125 0.000 1.021 267 S CA 0.643 58.808 58.200 -0.057 0.000 0.974 267 S CB 0.010 63.178 63.200 -0.054 0.000 0.800 267 S HN 0.132 nan 8.310 nan 0.000 0.484 268 L N 0.992 122.154 121.223 -0.101 0.000 2.145 268 L HA 0.286 4.625 4.340 -0.002 0.000 0.201 268 L C 2.498 179.292 176.870 -0.126 0.000 1.075 268 L CA 1.309 56.090 54.840 -0.097 0.000 0.773 268 L CB -1.188 40.839 42.059 -0.052 0.000 0.936 268 L HN 0.243 nan 8.230 nan 0.000 0.451 269 A N -0.857 121.924 122.820 -0.065 0.000 2.067 269 A HA 0.409 4.728 4.320 -0.002 0.000 0.219 269 A C 1.136 178.652 177.584 -0.114 0.000 1.158 269 A CA 1.253 53.264 52.037 -0.043 0.000 0.661 269 A CB -0.514 18.500 19.000 0.024 0.000 0.801 269 A HN 0.354 nan 8.150 nan 0.000 0.452 270 A N -2.383 120.305 122.820 -0.221 0.000 2.602 270 A HA 0.660 4.979 4.320 -0.002 0.000 0.290 270 A C -0.747 176.566 177.584 -0.451 0.000 1.114 270 A CA -0.548 51.351 52.037 -0.230 0.000 0.683 270 A CB 0.515 19.467 19.000 -0.080 0.000 1.281 270 A HN 0.262 nan 8.150 nan 0.000 0.416 271 H N 0.481 119.587 119.070 0.060 0.000 2.676 271 H HA 0.153 4.708 4.556 -0.002 0.000 0.238 271 H C -0.358 175.025 175.328 0.093 0.000 1.276 271 H CA -0.293 55.810 56.048 0.091 0.000 0.983 271 H CB 0.396 30.216 29.762 0.097 0.000 2.000 271 H HN 0.699 nan 8.280 nan 0.000 0.584 272 D N 1.196 121.679 120.400 0.138 0.000 2.149 272 D HA -0.129 4.510 4.640 -0.002 0.000 0.198 272 D C 2.168 178.549 176.300 0.135 0.000 0.990 272 D CA 1.238 55.305 54.000 0.111 0.000 0.839 272 D CB 0.149 40.994 40.800 0.074 0.000 0.948 272 D HN 0.448 nan 8.370 nan 0.000 0.460 273 A N 0.459 123.379 122.820 0.166 0.000 1.908 273 A HA -0.143 4.176 4.320 -0.002 0.000 0.218 273 A C 2.314 179.974 177.584 0.128 0.000 1.181 273 A CA 1.039 53.155 52.037 0.132 0.000 0.627 273 A CB -0.751 18.322 19.000 0.121 0.000 0.818 273 A HN 0.246 nan 8.150 nan 0.000 0.445 274 L N -0.648 120.673 121.223 0.163 0.000 2.240 274 L HA -0.088 4.251 4.340 -0.002 0.000 0.211 274 L C 2.414 179.396 176.870 0.187 0.000 1.106 274 L CA 0.483 55.409 54.840 0.144 0.000 0.793 274 L CB -0.308 41.816 42.059 0.109 0.000 0.927 274 L HN 0.242 nan 8.230 nan 0.000 0.446 275 V N -0.092 119.919 119.914 0.162 0.000 2.358 275 V HA -0.260 3.859 4.120 -0.002 0.000 0.246 275 V C 2.461 178.663 176.094 0.180 0.000 1.047 275 V CA 1.899 64.282 62.300 0.139 0.000 1.035 275 V CB -0.309 31.565 31.823 0.085 0.000 0.658 275 V HN 0.415 nan 8.190 nan 0.000 0.452 276 E N 0.068 120.361 120.200 0.155 0.000 2.072 276 E HA -0.212 4.137 4.350 -0.002 0.000 0.191 276 E C 1.922 178.597 176.600 0.125 0.000 0.985 276 E CA 1.438 57.913 56.400 0.125 0.000 0.801 276 E CB -0.410 29.347 29.700 0.096 0.000 0.750 276 E HN 0.507 nan 8.360 nan 0.000 0.452 277 F N 0.452 120.409 119.950 0.012 0.000 2.075 277 F HA -0.205 4.321 4.527 -0.002 0.000 0.297 277 F C 2.598 178.402 175.800 0.006 0.000 1.113 277 F CA 1.833 59.822 58.000 -0.018 0.000 1.218 277 F CB -0.757 38.211 39.000 -0.054 0.000 0.984 277 F HN 0.085 nan 8.300 nan 0.000 0.472 278 S N -0.053 115.815 115.700 0.280 0.000 2.420 278 S HA -0.164 4.305 4.470 -0.002 0.000 0.237 278 S C 2.301 176.930 174.600 0.048 0.000 1.023 278 S CA 1.412 59.756 58.200 0.240 0.000 0.991 278 S CB -1.195 62.233 63.200 0.381 0.000 0.792 278 S HN 0.580 nan 8.310 nan 0.000 0.488 279 G N -0.061 108.756 108.800 0.028 0.000 2.422 279 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.218 279 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.218 279 G C 1.486 176.220 174.900 -0.277 0.000 1.146 279 G CA 1.401 46.366 45.100 -0.224 0.000 0.769 279 G HN 0.560 nan 8.290 nan 0.000 0.547 280 T N 1.194 115.591 114.554 -0.261 0.000 2.812 280 T HA 0.055 4.404 4.350 -0.002 0.000 0.264 280 T C 2.435 176.951 174.700 -0.308 0.000 1.042 280 T CA 0.490 62.411 62.100 -0.299 0.000 1.140 280 T CB -0.152 68.483 68.868 -0.388 0.000 0.870 280 T HN 0.146 nan 8.240 nan 0.000 0.445 281 L N 1.363 122.381 121.223 -0.343 0.000 2.079 281 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 281 L C 2.552 179.311 176.870 -0.186 0.000 1.081 281 L CA 1.327 56.030 54.840 -0.228 0.000 0.752 281 L CB -0.613 41.368 42.059 -0.131 0.000 0.896 281 L HN 0.294 nan 8.230 nan 0.000 0.433 282 N N -0.469 118.077 118.700 -0.256 0.000 2.142 282 N HA -0.156 4.583 4.740 -0.002 0.000 0.186 282 N C 1.694 177.088 175.510 -0.193 0.000 1.023 282 N CA 1.827 54.715 53.050 -0.269 0.000 0.852 282 N CB 0.004 38.156 38.487 -0.559 0.000 0.998 282 N HN 0.099 nan 8.380 nan 0.000 0.424 283 T N 0.470 114.909 114.554 -0.192 0.000 2.788 283 T HA -0.049 4.300 4.350 -0.002 0.000 0.268 283 T C 1.869 176.507 174.700 -0.103 0.000 1.044 283 T CA 1.118 63.142 62.100 -0.128 0.000 1.139 283 T CB -0.244 68.555 68.868 -0.114 0.000 0.867 283 T HN 0.229 nan 8.240 nan 0.000 0.454 284 I N 1.303 121.803 120.570 -0.117 0.000 2.226 284 I HA -0.162 4.007 4.170 -0.002 0.000 0.245 284 I C 2.912 178.975 176.117 -0.090 0.000 1.100 284 I CA 0.992 62.236 61.300 -0.093 0.000 1.374 284 I CB -0.481 37.458 38.000 -0.101 0.000 1.057 284 I HN 0.185 nan 8.210 nan 0.000 0.413 285 A N 0.491 123.252 122.820 -0.099 0.000 1.908 285 A HA -0.178 4.141 4.320 -0.002 0.000 0.218 285 A C 2.440 179.969 177.584 -0.091 0.000 1.181 285 A CA 1.966 53.948 52.037 -0.092 0.000 0.627 285 A CB -1.012 17.938 19.000 -0.084 0.000 0.818 285 A HN 0.249 nan 8.150 nan 0.000 0.445 286 V N -0.117 119.746 119.914 -0.086 0.000 2.295 286 V HA -0.232 3.887 4.120 -0.002 0.000 0.246 286 V C 2.807 178.856 176.094 -0.076 0.000 1.049 286 V CA 2.322 64.577 62.300 -0.075 0.000 1.024 286 V CB -0.891 30.893 31.823 -0.066 0.000 0.648 286 V HN 0.581 nan 8.190 nan 0.000 0.447 287 S N 0.281 115.939 115.700 -0.070 0.000 2.353 287 S HA -0.169 4.300 4.470 -0.002 0.000 0.222 287 S C 1.922 176.460 174.600 -0.103 0.000 1.035 287 S CA 1.714 59.875 58.200 -0.065 0.000 1.025 287 S CB -0.460 62.714 63.200 -0.043 0.000 0.902 287 S HN 0.462 nan 8.310 nan 0.000 0.440 288 L N 0.487 121.640 121.223 -0.117 0.000 2.131 288 L HA -0.115 4.224 4.340 -0.002 0.000 0.210 288 L C 2.537 179.280 176.870 -0.210 0.000 1.092 288 L CA 1.067 55.804 54.840 -0.170 0.000 0.759 288 L CB -0.446 41.515 42.059 -0.164 0.000 0.903 288 L HN 0.326 nan 8.230 nan 0.000 0.435 289 M N 0.364 119.867 119.600 -0.161 0.000 2.117 289 M HA -0.218 4.261 4.480 -0.002 0.000 0.262 289 M C 2.178 178.384 176.300 -0.156 0.000 1.065 289 M CA 1.812 57.021 55.300 -0.152 0.000 1.114 289 M CB -0.147 32.389 32.600 -0.108 0.000 1.361 289 M HN -0.060 nan 8.290 nan 0.000 0.408 290 K N 0.410 120.724 120.400 -0.143 0.000 2.025 290 K HA -0.037 4.282 4.320 -0.002 0.000 0.207 290 K C 1.603 178.059 176.600 -0.239 0.000 1.049 290 K CA 1.987 58.191 56.287 -0.138 0.000 0.933 290 K CB -0.737 31.711 32.500 -0.087 0.000 0.714 290 K HN 0.529 nan 8.250 nan 0.000 0.438 291 I N 0.623 120.989 120.570 -0.339 0.000 2.179 291 I HA -0.253 3.916 4.170 -0.002 0.000 0.242 291 I C 2.338 178.190 176.117 -0.442 0.000 1.088 291 I CA 1.369 62.299 61.300 -0.617 0.000 1.357 291 I CB -0.441 37.247 38.000 -0.519 0.000 1.051 291 I HN 0.285 nan 8.210 nan 0.000 0.409 292 A N 0.684 123.297 122.820 -0.345 0.000 1.930 292 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 292 A C 2.068 179.546 177.584 -0.177 0.000 1.175 292 A CA 1.774 53.628 52.037 -0.306 0.000 0.627 292 A CB -0.619 18.126 19.000 -0.424 0.000 0.815 292 A HN 0.392 nan 8.150 nan 0.000 0.443 293 N N 0.550 119.151 118.700 -0.165 0.000 2.120 293 N HA -0.123 4.616 4.740 -0.002 0.000 0.188 293 N C 1.136 176.601 175.510 -0.075 0.000 1.024 293 N CA 1.532 54.522 53.050 -0.101 0.000 0.852 293 N CB -0.442 37.993 38.487 -0.086 0.000 1.003 293 N HN 0.425 nan 8.380 nan 0.000 0.424 294 D N 0.717 121.053 120.400 -0.106 0.000 2.097 294 D HA -0.062 4.577 4.640 -0.002 0.000 0.195 294 D C 2.089 178.382 176.300 -0.012 0.000 0.989 294 D CA 0.573 54.543 54.000 -0.050 0.000 0.827 294 D CB -0.296 40.471 40.800 -0.054 0.000 0.966 294 D HN 0.268 nan 8.370 nan 0.000 0.456 295 I N 0.404 120.955 120.570 -0.032 0.000 2.226 295 I HA -0.237 3.932 4.170 -0.002 0.000 0.245 295 I C 2.597 178.749 176.117 0.058 0.000 1.100 295 I CA 0.820 62.157 61.300 0.063 0.000 1.374 295 I CB -0.136 37.946 38.000 0.136 0.000 1.057 295 I HN -0.048 nan 8.210 nan 0.000 0.413 296 R N 0.496 121.010 120.500 0.024 0.000 2.103 296 R HA -0.229 4.110 4.340 -0.002 0.000 0.242 296 R C 2.286 178.597 176.300 0.018 0.000 1.142 296 R CA 1.688 57.798 56.100 0.016 0.000 0.960 296 R CB -0.247 30.048 30.300 -0.008 0.000 0.858 296 R HN 0.226 nan 8.270 nan 0.000 0.439 297 L N 0.871 122.103 121.223 0.015 0.000 2.044 297 L HA -0.055 4.284 4.340 -0.002 0.000 0.205 297 L C 2.122 179.012 176.870 0.032 0.000 1.075 297 L CA 1.479 56.330 54.840 0.019 0.000 0.747 297 L CB -0.609 41.459 42.059 0.014 0.000 0.903 297 L HN 0.190 nan 8.230 nan 0.000 0.435 298 L N -0.939 120.313 121.223 0.049 0.000 2.201 298 L HA -0.079 4.260 4.340 -0.002 0.000 0.212 298 L C 2.075 178.977 176.870 0.054 0.000 1.105 298 L CA 1.031 55.907 54.840 0.061 0.000 0.775 298 L CB -0.934 41.185 42.059 0.101 0.000 0.913 298 L HN 0.437 nan 8.230 nan 0.000 0.440 299 G N -0.686 108.145 108.800 0.053 0.000 3.042 299 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.212 299 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.212 299 G C 0.698 175.617 174.900 0.032 0.000 1.166 299 G CA 0.228 45.354 45.100 0.042 0.000 0.767 299 G HN 0.389 nan 8.290 nan 0.000 0.546 300 S N -0.320 115.397 115.700 0.028 0.000 2.568 300 S HA 0.609 5.078 4.470 -0.002 0.000 0.282 300 S C 0.681 175.296 174.600 0.025 0.000 1.338 300 S CA 0.384 58.597 58.200 0.023 0.000 1.045 300 S CB 1.586 64.797 63.200 0.019 0.000 0.873 300 S HN 1.356 nan 8.310 nan 0.000 0.516 301 G N 1.926 110.740 108.800 0.023 0.000 2.292 301 G HA2 0.170 4.129 3.960 -0.002 0.000 0.194 301 G HA3 0.170 4.129 3.960 -0.002 0.000 0.194 301 G C -2.215 172.700 174.900 0.025 0.000 1.329 301 G CA -0.172 44.943 45.100 0.024 0.000 1.100 301 G HN 0.650 nan 8.290 nan 0.000 0.470 302 P HA 0.171 nan 4.420 nan 0.000 0.229 302 P C 1.437 178.752 177.300 0.025 0.000 1.160 302 P CA 0.867 63.989 63.100 0.037 0.000 0.777 302 P CB 0.243 31.970 31.700 0.044 0.000 0.814 303 R N -1.405 119.106 120.500 0.019 0.000 2.342 303 R HA 0.205 4.544 4.340 -0.002 0.000 0.204 303 R C 1.652 177.959 176.300 0.011 0.000 0.882 303 R CA 0.659 56.767 56.100 0.013 0.000 1.041 303 R CB -0.910 29.396 30.300 0.011 0.000 1.188 303 R HN 0.318 nan 8.270 nan 0.000 0.598 304 C N 0.197 119.504 119.300 0.012 0.000 2.881 304 C HA 0.628 5.087 4.460 -0.002 0.000 0.290 304 C C 1.368 176.365 174.990 0.011 0.000 1.362 304 C CA -0.700 58.324 59.018 0.010 0.000 1.757 304 C CB -0.475 27.270 27.740 0.009 0.000 2.265 304 C HN 0.677 nan 8.230 nan 0.000 0.600 305 G N 0.171 108.979 108.800 0.014 0.000 3.039 305 G HA2 0.540 4.498 3.960 -0.002 0.000 0.159 305 G HA3 0.540 4.498 3.960 -0.002 0.000 0.159 305 G C 0.357 175.266 174.900 0.015 0.000 1.284 305 G CA -0.130 44.978 45.100 0.015 0.000 0.996 305 G HN -0.008 nan 8.290 nan 0.000 0.592 306 L N 0.299 121.533 121.223 0.018 0.000 2.130 306 L HA 0.306 4.645 4.340 -0.002 0.000 0.200 306 L C 2.442 179.322 176.870 0.017 0.000 1.075 306 L CA 1.811 56.661 54.840 0.017 0.000 0.768 306 L CB -0.957 41.115 42.059 0.022 0.000 0.933 306 L HN 1.045 nan 8.230 nan 0.000 0.451 307 G N -0.693 108.120 108.800 0.022 0.000 2.147 307 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.244 307 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.244 307 G C 0.976 175.886 174.900 0.017 0.000 1.005 307 G CA 0.640 45.755 45.100 0.025 0.000 0.713 307 G HN 0.406 nan 8.290 nan 0.000 0.515 308 E N -0.934 119.274 120.200 0.012 0.000 2.208 308 E HA 0.144 4.493 4.350 -0.002 0.000 0.193 308 E C 1.162 177.747 176.600 -0.025 0.000 0.988 308 E CA 0.518 56.911 56.400 -0.011 0.000 0.828 308 E CB 0.236 29.934 29.700 -0.004 0.000 0.763 308 E HN 0.577 nan 8.360 nan 0.000 0.478 309 L N 0.456 121.688 121.223 0.015 0.000 2.342 309 L HA 0.316 4.655 4.340 -0.002 0.000 0.271 309 L C -0.094 176.827 176.870 0.085 0.000 1.008 309 L CA -0.761 54.095 54.840 0.026 0.000 0.818 309 L CB 2.036 44.135 42.059 0.066 0.000 1.296 309 L HN 0.122 nan 8.230 nan 0.000 0.427 310 H N 3.461 122.528 119.070 -0.005 0.000 2.519 310 H HA 0.370 4.925 4.556 -0.001 0.000 0.316 310 H C -1.351 173.998 175.328 0.036 0.000 1.065 310 H CA -0.892 55.163 56.048 0.013 0.000 1.264 310 H CB 1.511 31.275 29.762 0.004 0.000 1.413 310 H HN 0.243 nan 8.280 nan 0.000 0.465 311 L N 7.433 128.420 121.223 -0.394 0.000 2.334 311 L HA 0.327 4.666 4.340 -0.002 0.000 0.277 311 L C -1.959 174.652 176.870 -0.432 0.000 1.075 311 L CA -2.269 52.407 54.840 -0.273 0.000 0.804 311 L CB 0.677 42.665 42.059 -0.119 0.000 1.174 311 L HN 0.658 nan 8.230 nan 0.000 0.438 312 P HA 0.089 nan 4.420 nan 0.000 0.266 312 P C -1.030 176.215 177.300 -0.092 0.000 1.195 312 P CA -0.127 62.903 63.100 -0.116 0.000 0.768 312 P CB 0.344 32.029 31.700 -0.025 0.000 0.838 313 E N 2.648 122.821 120.200 -0.046 0.000 2.109 313 E HA 0.203 4.552 4.350 -0.002 0.000 0.278 313 E C 0.142 176.743 176.600 0.002 0.000 0.954 313 E CA -0.490 55.900 56.400 -0.017 0.000 0.779 313 E CB 0.714 30.424 29.700 0.018 0.000 1.093 313 E HN 0.381 nan 8.360 nan 0.000 0.401 314 N N 2.396 121.089 118.700 -0.011 0.000 2.257 314 N HA -0.010 4.729 4.740 -0.002 0.000 0.200 314 N C -0.156 175.334 175.510 -0.033 0.000 1.163 314 N CA 0.356 53.392 53.050 -0.023 0.000 0.891 314 N CB 1.022 39.476 38.487 -0.055 0.000 1.067 314 N HN 0.590 nan 8.380 nan 0.000 0.497 315 E N 0.696 120.882 120.200 -0.025 0.000 2.401 315 E HA 0.413 4.762 4.350 -0.002 0.000 0.280 315 E C -3.016 173.578 176.600 -0.010 0.000 1.039 315 E CA -1.328 55.060 56.400 -0.021 0.000 0.814 315 E CB 0.779 30.459 29.700 -0.032 0.000 1.275 315 E HN -0.265 nan 8.360 nan 0.000 0.448 322 P HA 0.603 nan 4.420 nan 0.000 0.285 322 P C 0.902 178.208 177.300 0.010 0.000 1.259 322 P CA 0.628 63.733 63.100 0.008 0.000 0.794 322 P CB 1.511 33.215 31.700 0.007 0.000 0.940 323 G N 1.951 110.758 108.800 0.012 0.000 2.234 323 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.235 323 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.235 323 G C 0.273 175.184 174.900 0.019 0.000 0.997 323 G CA 0.136 45.246 45.100 0.016 0.000 0.623 323 G HN 0.787 nan 8.290 nan 0.000 0.514 324 K N 0.991 121.400 120.400 0.014 0.000 2.416 324 K HA 0.470 4.789 4.320 -0.002 0.000 0.283 324 K C -0.282 176.326 176.600 0.012 0.000 1.037 324 K CA -0.028 56.267 56.287 0.014 0.000 0.995 324 K CB 0.534 33.040 32.500 0.010 0.000 0.938 324 K HN 0.136 nan 8.250 nan 0.000 0.475 325 V N 4.892 124.813 119.914 0.013 0.000 2.531 325 V HA 0.270 4.389 4.120 -0.002 0.000 0.301 325 V C -0.546 175.548 176.094 -0.001 0.000 1.034 325 V CA -1.198 61.106 62.300 0.005 0.000 0.865 325 V CB 1.690 33.516 31.823 0.006 0.000 0.995 325 V HN 0.805 nan 8.190 nan 0.000 0.424 326 N N 4.818 123.516 118.700 -0.003 0.000 2.466 326 N HA 0.476 5.215 4.740 -0.002 0.000 0.294 326 N C -2.549 172.961 175.510 -0.000 0.000 1.129 326 N CA -1.693 51.357 53.050 -0.001 0.000 0.931 326 N CB 1.839 40.326 38.487 0.000 0.000 1.193 326 N HN 0.399 nan 8.380 nan 0.000 0.500 327 P HA 0.065 nan 4.420 nan 0.000 0.241 327 P C 0.726 178.043 177.300 0.028 0.000 1.760 327 P CA -0.057 63.056 63.100 0.022 0.000 1.081 327 P CB -0.664 31.053 31.700 0.029 0.000 1.975 328 T N -1.708 112.859 114.554 0.022 0.000 2.867 328 T HA -0.164 4.185 4.350 -0.002 0.000 0.268 328 T C 1.702 176.423 174.700 0.035 0.000 1.057 328 T CA 0.865 62.974 62.100 0.016 0.000 1.136 328 T CB -0.400 68.467 68.868 -0.001 0.000 0.874 328 T HN 0.093 nan 8.240 nan 0.000 0.466 329 Q N 0.737 120.585 119.800 0.079 0.000 2.119 329 Q HA 0.038 4.377 4.340 -0.002 0.000 0.201 329 Q C 2.674 178.743 176.000 0.115 0.000 0.972 329 Q CA 0.889 56.777 55.803 0.142 0.000 0.847 329 Q CB -0.792 28.098 28.738 0.253 0.000 0.903 329 Q HN 0.482 nan 8.270 nan 0.000 0.433 330 V N 1.507 121.479 119.914 0.098 0.000 2.407 330 V HA -0.248 3.871 4.120 -0.002 0.000 0.248 330 V C 2.039 178.089 176.094 -0.074 0.000 1.055 330 V CA 1.802 64.082 62.300 -0.035 0.000 1.049 330 V CB -0.387 31.444 31.823 0.012 0.000 0.662 330 V HN 0.386 nan 8.190 nan 0.000 0.455 331 E N 0.202 120.385 120.200 -0.028 0.000 2.047 331 E HA -0.147 4.202 4.350 -0.002 0.000 0.191 331 E C 2.365 178.942 176.600 -0.038 0.000 0.987 331 E CA 1.219 57.599 56.400 -0.033 0.000 0.799 331 E CB -0.387 29.304 29.700 -0.015 0.000 0.752 331 E HN 0.586 nan 8.360 nan 0.000 0.449 332 A N 1.358 124.164 122.820 -0.024 0.000 1.883 332 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 332 A C 2.183 179.737 177.584 -0.050 0.000 1.186 332 A CA 1.283 53.307 52.037 -0.021 0.000 0.624 332 A CB -0.591 18.412 19.000 0.004 0.000 0.822 332 A HN 0.223 nan 8.150 nan 0.000 0.444 333 L N 0.437 121.604 121.223 -0.094 0.000 2.056 333 L HA -0.104 4.235 4.340 -0.002 0.000 0.207 333 L C 2.762 179.539 176.870 -0.155 0.000 1.078 333 L CA 2.993 57.735 54.840 -0.164 0.000 0.749 333 L CB -1.139 40.707 42.059 -0.356 0.000 0.901 333 L HN 0.589 nan 8.230 nan 0.000 0.433 334 T N -3.720 110.746 114.554 -0.148 0.000 2.867 334 T HA -0.194 4.155 4.350 -0.002 0.000 0.268 334 T C 1.923 176.577 174.700 -0.077 0.000 1.057 334 T CA 1.488 63.517 62.100 -0.119 0.000 1.136 334 T CB -0.459 68.343 68.868 -0.109 0.000 0.874 334 T HN 0.323 nan 8.240 nan 0.000 0.466 335 M N 0.759 120.323 119.600 -0.060 0.000 2.117 335 M HA -0.041 4.438 4.480 -0.002 0.000 0.262 335 M C 2.521 178.799 176.300 -0.037 0.000 1.065 335 M CA 1.271 56.547 55.300 -0.038 0.000 1.114 335 M CB -0.611 31.974 32.600 -0.026 0.000 1.361 335 M HN 0.161 nan 8.290 nan 0.000 0.408 336 V N -0.221 119.666 119.914 -0.045 0.000 2.392 336 V HA -0.311 3.808 4.120 -0.002 0.000 0.249 336 V C 2.380 178.447 176.094 -0.046 0.000 1.059 336 V CA 1.631 63.907 62.300 -0.040 0.000 1.051 336 V CB -0.730 31.067 31.823 -0.044 0.000 0.658 336 V HN 0.603 nan 8.190 nan 0.000 0.455 337 C N 0.499 119.761 119.300 -0.064 0.000 2.429 337 C HA -0.162 4.297 4.460 -0.002 0.000 0.277 337 C C 3.162 178.126 174.990 -0.044 0.000 1.262 337 C CA 1.767 60.745 59.018 -0.066 0.000 1.733 337 C CB -1.334 26.353 27.740 -0.089 0.000 2.010 337 C HN 0.788 nan 8.230 nan 0.000 0.483 338 T N -0.749 113.783 114.554 -0.037 0.000 2.821 338 T HA -0.248 4.101 4.350 -0.002 0.000 0.267 338 T C 1.678 176.375 174.700 -0.006 0.000 1.046 338 T CA 1.834 63.922 62.100 -0.020 0.000 1.139 338 T CB -0.463 68.395 68.868 -0.017 0.000 0.871 338 T HN 0.523 nan 8.240 nan 0.000 0.454 339 Q N 1.106 120.901 119.800 -0.007 0.000 2.061 339 Q HA -0.059 4.279 4.340 -0.002 0.000 0.204 339 Q C 2.265 178.269 176.000 0.008 0.000 0.984 339 Q CA 1.866 57.671 55.803 0.003 0.000 0.846 339 Q CB -0.843 27.893 28.738 -0.003 0.000 0.902 339 Q HN 0.483 nan 8.270 nan 0.000 0.421 340 V N 0.295 120.207 119.914 -0.004 0.000 2.407 340 V HA -0.281 3.838 4.120 -0.002 0.000 0.248 340 V C 2.251 178.365 176.094 0.032 0.000 1.055 340 V CA 2.035 64.337 62.300 0.003 0.000 1.049 340 V CB -0.559 31.250 31.823 -0.023 0.000 0.662 340 V HN 0.458 nan 8.190 nan 0.000 0.455 341 M N 0.225 119.837 119.600 0.020 0.000 2.159 341 M HA -0.065 4.414 4.480 -0.002 0.000 0.263 341 M C 2.247 178.600 176.300 0.087 0.000 1.063 341 M CA 2.084 57.411 55.300 0.045 0.000 1.110 341 M CB -0.783 31.826 32.600 0.014 0.000 1.374 341 M HN 0.467 nan 8.290 nan 0.000 0.411 342 G N 0.090 108.926 108.800 0.059 0.000 2.394 342 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.215 342 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.215 342 G C 1.250 176.192 174.900 0.070 0.000 1.165 342 G CA 0.605 45.740 45.100 0.058 0.000 0.784 342 G HN 0.336 nan 8.290 nan 0.000 0.535 343 N N 0.407 119.150 118.700 0.071 0.000 2.137 343 N HA -0.138 4.601 4.740 -0.002 0.000 0.190 343 N C 1.827 177.393 175.510 0.093 0.000 1.017 343 N CA 1.423 54.517 53.050 0.074 0.000 0.859 343 N CB -0.574 37.941 38.487 0.046 0.000 1.002 343 N HN 0.553 nan 8.380 nan 0.000 0.428 344 H N 0.212 119.294 119.070 0.020 0.000 2.421 344 H HA 0.066 4.621 4.556 -0.002 0.000 0.298 344 H C 1.733 177.076 175.328 0.024 0.000 1.087 344 H CA 1.120 57.181 56.048 0.020 0.000 1.330 344 H CB -0.090 29.674 29.762 0.005 0.000 1.388 344 H HN -0.044 nan 8.280 nan 0.000 0.526 345 V N -0.347 119.529 119.914 -0.063 0.000 2.379 345 V HA -0.217 3.901 4.120 -0.002 0.000 0.245 345 V C 2.382 178.427 176.094 -0.081 0.000 1.044 345 V CA 2.055 64.293 62.300 -0.103 0.000 1.036 345 V CB -0.693 31.124 31.823 -0.010 0.000 0.664 345 V HN 0.527 nan 8.190 nan 0.000 0.453 346 T N 0.172 114.719 114.554 -0.012 0.000 2.684 346 T HA -0.186 4.163 4.350 -0.002 0.000 0.267 346 T C 1.974 176.674 174.700 0.000 0.000 1.036 346 T CA 1.800 63.918 62.100 0.030 0.000 1.148 346 T CB -0.257 68.674 68.868 0.105 0.000 0.863 346 T HN 0.268 nan 8.240 nan 0.000 0.436 347 V N 1.476 121.378 119.914 -0.020 0.000 2.332 347 V HA -0.210 3.909 4.120 -0.002 0.000 0.248 347 V C 2.763 178.803 176.094 -0.089 0.000 1.055 347 V CA 2.097 64.384 62.300 -0.022 0.000 1.038 347 V CB -1.201 30.628 31.823 0.010 0.000 0.651 347 V HN 0.550 nan 8.190 nan 0.000 0.450 348 T N 0.392 114.824 114.554 -0.204 0.000 2.622 348 T HA -0.191 4.158 4.350 -0.002 0.000 0.266 348 T C 1.813 176.427 174.700 -0.143 0.000 1.047 348 T CA 2.113 64.094 62.100 -0.198 0.000 1.159 348 T CB -0.327 68.376 68.868 -0.275 0.000 0.863 348 T HN 0.350 nan 8.240 nan 0.000 0.422 349 I N 1.195 121.684 120.570 -0.135 0.000 2.226 349 I HA -0.181 3.988 4.170 -0.002 0.000 0.245 349 I C 2.903 178.864 176.117 -0.259 0.000 1.100 349 I CA 1.134 62.345 61.300 -0.148 0.000 1.374 349 I CB -0.475 37.468 38.000 -0.096 0.000 1.057 349 I HN 0.206 nan 8.210 nan 0.000 0.413 350 A N 0.844 123.520 122.820 -0.240 0.000 1.902 350 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 350 A C 2.431 179.796 177.584 -0.364 0.000 1.181 350 A CA 1.801 53.582 52.037 -0.426 0.000 0.623 350 A CB -1.372 17.609 19.000 -0.032 0.000 0.818 350 A HN 0.460 nan 8.150 nan 0.000 0.443 351 G N -0.129 108.583 108.800 -0.147 0.000 2.432 351 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.219 351 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.219 351 G C 1.833 176.659 174.900 -0.123 0.000 1.135 351 G CA 1.577 46.639 45.100 -0.063 0.000 0.767 351 G HN 0.880 nan 8.290 nan 0.000 0.550 352 S N 0.117 115.713 115.700 -0.173 0.000 2.522 352 S HA 0.047 4.516 4.470 -0.002 0.000 0.227 352 S C 1.465 175.936 174.600 -0.215 0.000 0.986 352 S CA 0.364 58.471 58.200 -0.155 0.000 0.929 352 S CB -0.080 63.044 63.200 -0.126 0.000 0.769 352 S HN 0.227 nan 8.310 nan 0.000 0.529 353 N N 2.124 120.603 118.700 -0.368 0.000 2.327 353 N HA 0.238 4.977 4.740 -0.002 0.000 0.231 353 N C 0.445 175.667 175.510 -0.481 0.000 1.130 353 N CA 0.171 52.949 53.050 -0.454 0.000 0.845 353 N CB 0.556 38.572 38.487 -0.785 0.000 1.073 353 N HN 0.558 nan 8.380 nan 0.000 0.496 354 G N -0.387 108.220 108.800 -0.323 0.000 2.483 354 G HA2 0.171 4.130 3.960 -0.002 0.000 0.248 354 G HA3 0.171 4.130 3.960 -0.002 0.000 0.248 354 G C -0.821 173.859 174.900 -0.366 0.000 1.248 354 G CA -0.102 44.846 45.100 -0.254 0.000 0.838 354 G HN 0.403 nan 8.290 nan 0.000 0.566 355 H N 1.310 120.429 119.070 0.082 0.000 2.727 355 H HA 0.411 4.966 4.556 -0.002 0.000 0.330 355 H C 0.857 176.214 175.328 0.048 0.000 0.986 355 H CA -0.945 55.140 56.048 0.062 0.000 1.251 355 H CB 1.375 31.181 29.762 0.073 0.000 1.493 355 H HN 0.501 nan 8.280 nan 0.000 0.515 356 L N 0.706 122.015 121.223 0.142 0.000 5.531 356 L HA -0.436 3.903 4.340 -0.002 0.000 0.053 356 L C 1.294 178.214 176.870 0.084 0.000 2.831 356 L CA 1.292 56.188 54.840 0.093 0.000 1.552 356 L CB -0.729 41.382 42.059 0.086 0.000 2.889 356 L HN 0.550 nan 8.230 nan 0.000 0.964 357 E N -0.132 120.121 120.200 0.089 0.000 2.482 357 E HA 0.272 4.621 4.350 -0.002 0.000 0.196 357 E C -0.280 176.364 176.600 0.073 0.000 1.047 357 E CA 0.401 56.860 56.400 0.098 0.000 0.869 357 E CB 0.222 29.986 29.700 0.106 0.000 0.836 357 E HN 0.246 nan 8.360 nan 0.000 0.520 358 L N 0.459 121.722 121.223 0.067 0.000 2.493 358 L HA 0.347 4.686 4.340 -0.002 0.000 0.265 358 L C -1.464 175.442 176.870 0.061 0.000 0.954 358 L CA -0.532 54.338 54.840 0.049 0.000 0.844 358 L CB 1.866 43.956 42.059 0.052 0.000 1.302 358 L HN -0.187 nan 8.230 nan 0.000 0.405 359 N N 3.451 122.170 118.700 0.032 0.000 2.422 359 N HA 0.279 5.018 4.740 -0.002 0.000 0.264 359 N C -0.343 175.274 175.510 0.178 0.000 1.063 359 N CA -0.101 53.008 53.050 0.098 0.000 0.959 359 N CB 1.548 40.065 38.487 0.049 0.000 1.087 359 N HN 0.500 nan 8.380 nan 0.000 0.483 360 V N 2.019 122.060 119.914 0.213 0.000 2.852 360 V HA 0.454 4.573 4.120 -0.002 0.000 0.359 360 V C -0.361 175.679 176.094 -0.090 0.000 1.244 360 V CA -0.399 61.933 62.300 0.054 0.000 1.371 360 V CB -1.415 30.396 31.823 -0.020 0.000 1.491 360 V HN 0.441 nan 8.190 nan 0.000 0.603 361 F N 0.109 120.092 119.950 0.054 0.000 2.814 361 F HA 0.459 4.985 4.527 -0.002 0.000 0.326 361 F C 1.703 177.531 175.800 0.048 0.000 1.159 361 F CA -0.501 57.530 58.000 0.053 0.000 1.234 361 F CB 0.841 39.882 39.000 0.068 0.000 1.016 361 F HN 0.088 nan 8.300 nan 0.000 0.510 362 K N 0.444 120.925 120.400 0.134 0.000 2.057 362 K HA -0.061 4.258 4.320 -0.002 0.000 0.206 362 K C -0.888 175.790 176.600 0.130 0.000 1.050 362 K CA 1.334 57.693 56.287 0.119 0.000 0.935 362 K CB -1.157 31.449 32.500 0.176 0.000 0.715 362 K HN 0.198 nan 8.250 nan 0.000 0.439 363 P HA -0.144 nan 4.420 nan 0.000 0.216 363 P C 1.659 178.925 177.300 -0.056 0.000 1.153 363 P CA 0.765 63.862 63.100 -0.005 0.000 0.848 363 P CB 0.066 31.619 31.700 -0.245 0.000 0.787 364 V N -0.363 119.522 119.914 -0.050 0.000 2.407 364 V HA -0.218 3.901 4.120 -0.002 0.000 0.248 364 V C 2.081 178.259 176.094 0.141 0.000 1.055 364 V CA 1.579 63.904 62.300 0.041 0.000 1.049 364 V CB -0.980 30.991 31.823 0.247 0.000 0.662 364 V HN -0.043 nan 8.190 nan 0.000 0.455 365 I N -0.449 120.195 120.570 0.123 0.000 2.127 365 I HA -0.217 3.952 4.170 -0.002 0.000 0.241 365 I C 2.339 178.484 176.117 0.046 0.000 1.075 365 I CA 2.125 63.475 61.300 0.084 0.000 1.334 365 I CB -0.364 37.665 38.000 0.048 0.000 1.040 365 I HN 0.375 nan 8.210 nan 0.000 0.405 366 I N -0.091 120.496 120.570 0.028 0.000 2.353 366 I HA -0.299 3.870 4.170 -0.002 0.000 0.248 366 I C 2.377 178.506 176.117 0.019 0.000 1.119 366 I CA 1.390 62.683 61.300 -0.011 0.000 1.417 366 I CB -0.547 37.416 38.000 -0.063 0.000 1.078 366 I HN 0.207 nan 8.210 nan 0.000 0.421 367 Y N 1.489 121.743 120.300 -0.075 0.000 2.128 367 Y HA -0.279 4.270 4.550 -0.002 0.000 0.284 367 Y C 2.336 178.223 175.900 -0.022 0.000 1.154 367 Y CA 2.173 60.224 58.100 -0.083 0.000 1.149 367 Y CB -0.658 37.695 38.460 -0.179 0.000 0.976 367 Y HN 0.268 nan 8.280 nan 0.000 0.505 368 N N 0.156 118.804 118.700 -0.086 0.000 2.171 368 N HA -0.156 4.583 4.740 -0.002 0.000 0.184 368 N C 1.812 177.275 175.510 -0.078 0.000 1.021 368 N CA 1.528 54.500 53.050 -0.131 0.000 0.854 368 N CB -0.061 38.443 38.487 0.028 0.000 0.994 368 N HN 0.331 nan 8.380 nan 0.000 0.426 369 I N 1.899 122.458 120.570 -0.018 0.000 2.127 369 I HA -0.234 3.935 4.170 -0.002 0.000 0.241 369 I C 2.355 178.463 176.117 -0.015 0.000 1.075 369 I CA 1.085 62.399 61.300 0.022 0.000 1.334 369 I CB -1.109 36.895 38.000 0.006 0.000 1.040 369 I HN 0.121 nan 8.210 nan 0.000 0.405 370 L N -0.092 121.092 121.223 -0.065 0.000 2.141 370 L HA -0.214 4.125 4.340 -0.002 0.000 0.209 370 L C 2.651 179.469 176.870 -0.088 0.000 1.094 370 L CA 1.043 55.842 54.840 -0.068 0.000 0.763 370 L CB -0.535 41.483 42.059 -0.068 0.000 0.908 370 L HN 0.383 nan 8.230 nan 0.000 0.437 371 Q N -0.228 119.469 119.800 -0.172 0.000 2.079 371 Q HA -0.174 4.165 4.340 -0.002 0.000 0.200 371 Q C 2.325 178.269 176.000 -0.093 0.000 0.974 371 Q CA 1.822 57.514 55.803 -0.185 0.000 0.840 371 Q CB 0.130 28.654 28.738 -0.357 0.000 0.898 371 Q HN 0.399 nan 8.270 nan 0.000 0.430 372 S N 0.645 116.307 115.700 -0.064 0.000 2.368 372 S HA -0.140 4.329 4.470 -0.002 0.000 0.225 372 S C 1.861 176.462 174.600 0.001 0.000 1.030 372 S CA 1.216 59.405 58.200 -0.019 0.000 0.999 372 S CB -0.232 62.975 63.200 0.012 0.000 0.844 372 S HN 0.359 nan 8.310 nan 0.000 0.459 373 I N 1.249 121.833 120.570 0.025 0.000 2.179 373 I HA -0.207 3.962 4.170 -0.002 0.000 0.242 373 I C 2.690 178.817 176.117 0.017 0.000 1.088 373 I CA 1.447 62.773 61.300 0.044 0.000 1.357 373 I CB -0.296 37.745 38.000 0.069 0.000 1.051 373 I HN 0.346 nan 8.210 nan 0.000 0.409 374 E N 1.163 121.363 120.200 -0.000 0.000 2.072 374 E HA -0.193 4.156 4.350 -0.002 0.000 0.191 374 E C 2.335 178.935 176.600 -0.000 0.000 0.985 374 E CA 1.023 57.422 56.400 -0.001 0.000 0.801 374 E CB 0.021 29.716 29.700 -0.009 0.000 0.750 374 E HN 0.430 nan 8.360 nan 0.000 0.452 375 L N 0.414 121.631 121.223 -0.011 0.000 2.056 375 L HA -0.155 4.184 4.340 -0.002 0.000 0.207 375 L C 2.573 179.438 176.870 -0.007 0.000 1.078 375 L CA 0.705 55.539 54.840 -0.009 0.000 0.749 375 L CB -0.351 41.697 42.059 -0.020 0.000 0.901 375 L HN 0.244 nan 8.230 nan 0.000 0.433 376 L N -0.842 120.375 121.223 -0.010 0.000 2.046 376 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 376 L C 2.723 179.596 176.870 0.005 0.000 1.077 376 L CA 1.239 56.071 54.840 -0.013 0.000 0.747 376 L CB -0.420 41.629 42.059 -0.017 0.000 0.896 376 L HN 0.219 nan 8.230 nan 0.000 0.432 377 S N -0.462 115.247 115.700 0.014 0.000 2.345 377 S HA -0.165 4.304 4.470 -0.002 0.000 0.220 377 S C 1.541 176.160 174.600 0.032 0.000 1.031 377 S CA 1.331 59.546 58.200 0.026 0.000 0.996 377 S CB -0.305 62.911 63.200 0.026 0.000 0.882 377 S HN 0.416 nan 8.310 nan 0.000 0.445 378 D N 1.621 122.037 120.400 0.027 0.000 2.117 378 D HA -0.074 4.565 4.640 -0.002 0.000 0.197 378 D C 2.384 178.712 176.300 0.046 0.000 0.987 378 D CA 1.529 55.549 54.000 0.034 0.000 0.829 378 D CB -0.537 40.280 40.800 0.028 0.000 0.961 378 D HN 0.507 nan 8.370 nan 0.000 0.460 379 S N -0.075 115.647 115.700 0.036 0.000 2.368 379 S HA -0.095 4.374 4.470 -0.002 0.000 0.224 379 S C 2.229 176.881 174.600 0.087 0.000 1.029 379 S CA 0.759 58.985 58.200 0.044 0.000 0.988 379 S CB -0.681 62.519 63.200 -0.000 0.000 0.838 379 S HN 0.088 nan 8.310 nan 0.000 0.462 380 V N 3.363 123.323 119.914 0.075 0.000 2.295 380 V HA -0.183 3.936 4.120 -0.002 0.000 0.246 380 V C 2.621 178.808 176.094 0.156 0.000 1.049 380 V CA 2.104 64.489 62.300 0.143 0.000 1.024 380 V CB -1.082 30.799 31.823 0.096 0.000 0.648 380 V HN 0.492 nan 8.190 nan 0.000 0.447 381 N N -0.169 118.582 118.700 0.086 0.000 2.104 381 N HA -0.156 4.583 4.740 -0.002 0.000 0.190 381 N C 2.156 177.682 175.510 0.026 0.000 1.024 381 N CA 1.813 54.887 53.050 0.041 0.000 0.853 381 N CB -0.529 37.975 38.487 0.027 0.000 1.008 381 N HN 0.420 nan 8.380 nan 0.000 0.424 382 S N 0.148 115.899 115.700 0.085 0.000 2.356 382 S HA -0.112 4.357 4.470 -0.002 0.000 0.223 382 S C 1.788 176.486 174.600 0.163 0.000 1.032 382 S CA 0.697 58.981 58.200 0.140 0.000 1.005 382 S CB -0.462 62.838 63.200 0.167 0.000 0.867 382 S HN 0.330 nan 8.310 nan 0.000 0.449 383 F N 2.251 122.210 119.950 0.015 0.000 2.120 383 F HA -0.111 4.415 4.527 -0.002 0.000 0.300 383 F C 2.046 177.826 175.800 -0.033 0.000 1.095 383 F CA 1.529 59.531 58.000 0.003 0.000 1.249 383 F CB -0.816 38.180 39.000 -0.008 0.000 0.995 383 F HN 0.066 nan 8.300 nan 0.000 0.480 384 V N -0.137 119.668 119.914 -0.182 0.000 2.270 384 V HA -0.311 3.808 4.120 -0.002 0.000 0.245 384 V C 2.359 178.195 176.094 -0.430 0.000 1.043 384 V CA 2.451 64.531 62.300 -0.366 0.000 1.014 384 V CB -1.192 30.489 31.823 -0.236 0.000 0.645 384 V HN 0.416 nan 8.190 nan 0.000 0.447 385 T N -0.868 113.458 114.554 -0.380 0.000 2.684 385 T HA -0.193 4.156 4.350 -0.002 0.000 0.267 385 T C 1.580 175.972 174.700 -0.514 0.000 1.036 385 T CA 1.655 63.448 62.100 -0.512 0.000 1.148 385 T CB -0.310 68.185 68.868 -0.621 0.000 0.863 385 T HN 0.538 nan 8.240 nan 0.000 0.436 386 H N -1.710 117.282 119.070 -0.131 0.000 2.586 386 H HA 0.441 4.996 4.556 -0.002 0.000 0.273 386 H C 1.562 176.828 175.328 -0.102 0.000 0.997 386 H CA -0.271 55.724 56.048 -0.088 0.000 1.177 386 H CB 0.218 29.958 29.762 -0.037 0.000 1.471 386 H HN 0.364 nan 8.280 nan 0.000 0.538 387 C N -0.939 118.290 119.300 -0.119 0.000 2.958 387 C HA 0.124 4.583 4.460 -0.002 0.000 0.402 387 C C 2.517 177.361 174.990 -0.244 0.000 1.718 387 C CA 0.217 59.137 59.018 -0.162 0.000 2.267 387 C CB -0.291 27.355 27.740 -0.157 0.000 2.382 387 C HN 0.164 nan 8.230 nan 0.000 0.598 388 V N 1.850 121.493 119.914 -0.451 0.000 2.295 388 V HA -0.148 3.971 4.120 -0.002 0.000 0.246 388 V C 2.688 178.693 176.094 -0.148 0.000 1.049 388 V CA 2.511 64.629 62.300 -0.305 0.000 1.024 388 V CB -0.944 30.643 31.823 -0.392 0.000 0.648 388 V HN 0.543 nan 8.190 nan 0.000 0.447 389 K N 0.036 120.288 120.400 -0.245 0.000 2.113 389 K HA -0.152 4.167 4.320 -0.002 0.000 0.208 389 K C 1.855 178.428 176.600 -0.045 0.000 1.047 389 K CA 1.220 57.401 56.287 -0.178 0.000 0.928 389 K CB -0.994 31.309 32.500 -0.329 0.000 0.716 389 K HN 0.754 nan 8.250 nan 0.000 0.446 390 G N -0.708 108.068 108.800 -0.040 0.000 3.393 390 G HA2 0.257 4.216 3.960 -0.002 0.000 0.255 390 G HA3 0.257 4.216 3.960 -0.002 0.000 0.255 390 G C 0.186 175.130 174.900 0.073 0.000 1.097 390 G CA -0.478 44.637 45.100 0.025 0.000 0.780 390 G HN 0.297 nan 8.290 nan 0.000 0.540 391 L N 1.685 122.962 121.223 0.090 0.000 2.513 391 L HA 0.196 4.535 4.340 -0.002 0.000 0.272 391 L C -0.265 176.746 176.870 0.234 0.000 1.187 391 L CA 0.299 55.235 54.840 0.161 0.000 0.895 391 L CB 0.623 42.831 42.059 0.248 0.000 1.147 391 L HN 0.100 nan 8.230 nan 0.000 0.483 392 E N 4.956 125.264 120.200 0.181 0.000 2.272 392 E HA 0.447 4.795 4.350 -0.002 0.000 0.269 392 E C -2.457 174.132 176.600 -0.019 0.000 0.877 392 E CA -2.085 54.400 56.400 0.141 0.000 0.755 392 E CB 1.937 31.725 29.700 0.146 0.000 1.192 392 E HN 0.237 nan 8.360 nan 0.000 0.422 393 P HA 0.189 nan 4.420 nan 0.000 0.278 393 P C -0.376 176.837 177.300 -0.145 0.000 1.238 393 P CA -0.547 62.365 63.100 -0.313 0.000 0.794 393 P CB 0.708 32.035 31.700 -0.621 0.000 0.955 394 N N 2.676 121.316 118.700 -0.101 0.000 2.602 394 N HA 0.165 4.904 4.740 -0.002 0.000 0.238 394 N C 1.351 176.813 175.510 -0.080 0.000 1.084 394 N CA -0.254 52.756 53.050 -0.066 0.000 0.952 394 N CB 0.079 38.549 38.487 -0.029 0.000 1.244 394 N HN 0.397 nan 8.380 nan 0.000 0.512 395 I N 0.680 121.199 120.570 -0.086 0.000 2.226 395 I HA -0.260 3.909 4.170 -0.002 0.000 0.245 395 I C 2.213 178.298 176.117 -0.054 0.000 1.100 395 I CA 0.933 62.184 61.300 -0.081 0.000 1.374 395 I CB -0.034 37.924 38.000 -0.070 0.000 1.057 395 I HN 0.399 nan 8.210 nan 0.000 0.413 396 A N 0.793 123.587 122.820 -0.043 0.000 1.933 396 A HA -0.251 4.068 4.320 -0.002 0.000 0.218 396 A C 2.329 179.896 177.584 -0.028 0.000 1.175 396 A CA 1.833 53.851 52.037 -0.032 0.000 0.628 396 A CB -0.495 18.488 19.000 -0.028 0.000 0.814 396 A HN 0.282 nan 8.150 nan 0.000 0.444 397 R N 0.283 120.765 120.500 -0.030 0.000 2.075 397 R HA 0.002 4.341 4.340 -0.002 0.000 0.232 397 R C 1.728 178.013 176.300 -0.024 0.000 1.126 397 R CA 1.785 57.872 56.100 -0.022 0.000 0.963 397 R CB -0.818 29.471 30.300 -0.018 0.000 0.858 397 R HN 0.545 nan 8.270 nan 0.000 0.435 398 I N 0.777 121.325 120.570 -0.037 0.000 2.226 398 I HA -0.293 3.876 4.170 -0.002 0.000 0.245 398 I C 1.584 177.684 176.117 -0.028 0.000 1.100 398 I CA 1.356 62.633 61.300 -0.038 0.000 1.374 398 I CB -0.408 37.554 38.000 -0.064 0.000 1.057 398 I HN 0.225 nan 8.210 nan 0.000 0.413 399 N N 0.352 119.035 118.700 -0.029 0.000 2.120 399 N HA -0.133 4.606 4.740 -0.002 0.000 0.188 399 N C 1.863 177.364 175.510 -0.015 0.000 1.024 399 N CA 1.802 54.839 53.050 -0.021 0.000 0.852 399 N CB -0.688 37.786 38.487 -0.021 0.000 1.003 399 N HN 0.294 nan 8.380 nan 0.000 0.424 400 T N 1.896 116.442 114.554 -0.014 0.000 2.746 400 T HA -0.026 4.323 4.350 -0.002 0.000 0.267 400 T C 2.132 176.828 174.700 -0.007 0.000 1.039 400 T CA 0.723 62.817 62.100 -0.010 0.000 1.142 400 T CB -0.274 68.588 68.868 -0.009 0.000 0.866 400 T HN 0.134 nan 8.240 nan 0.000 0.444 401 L N 0.368 121.586 121.223 -0.008 0.000 2.017 401 L HA -0.070 4.269 4.340 -0.002 0.000 0.208 401 L C 2.920 179.788 176.870 -0.003 0.000 1.073 401 L CA 1.360 56.198 54.840 -0.004 0.000 0.745 401 L CB -0.505 41.553 42.059 -0.003 0.000 0.894 401 L HN 0.162 nan 8.230 nan 0.000 0.432 402 R N 0.439 120.936 120.500 -0.005 0.000 2.080 402 R HA -0.201 4.138 4.340 -0.002 0.000 0.236 402 R C 1.478 177.776 176.300 -0.002 0.000 1.137 402 R CA 2.095 58.193 56.100 -0.003 0.000 0.943 402 R CB -0.233 30.063 30.300 -0.006 0.000 0.846 402 R HN 0.311 nan 8.270 nan 0.000 0.431 403 D N 0.158 120.556 120.400 -0.004 0.000 2.392 403 D HA -0.070 4.569 4.640 -0.002 0.000 0.228 403 D C 0.842 177.141 176.300 -0.002 0.000 1.003 403 D CA 0.908 54.906 54.000 -0.003 0.000 0.917 403 D CB 0.159 40.956 40.800 -0.005 0.000 0.890 403 D HN 0.327 nan 8.370 nan 0.000 0.532 404 K N -0.348 120.051 120.400 -0.001 0.000 2.358 404 K HA 0.097 4.416 4.320 -0.002 0.000 0.197 404 K C 0.622 177.223 176.600 0.001 0.000 1.025 404 K CA -0.114 56.173 56.287 -0.001 0.000 1.104 404 K CB 0.755 33.255 32.500 -0.000 0.000 0.855 404 K HN -0.143 nan 8.250 nan 0.000 0.531 405 S N 1.282 116.982 115.700 0.001 0.000 2.528 405 S HA 0.203 4.672 4.470 -0.002 0.000 0.277 405 S C 0.058 174.659 174.600 0.002 0.000 1.297 405 S CA -0.638 57.563 58.200 0.002 0.000 1.052 405 S CB 0.263 63.465 63.200 0.004 0.000 0.917 405 S HN 0.003 nan 8.310 nan 0.000 0.492 406 L N 0.000 121.224 121.223 0.002 0.000 2.949 406 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 406 L CA 0.000 54.840 54.840 0.000 0.000 0.813 406 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 406 L HN 0.000 nan 8.230 nan 0.000 0.502