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 1h1l_1_B DATA FIRST_RESID 1 DATA SEQUENCE SQTIDKINSC YPLFEQDEYQ ELFRNKRQLE EAHDAQRVQE VFAWTTTAEY DATA SEQUENCE EALNFRREAL TVDPAKACQP LGAVLCSLGF ANTLPYVHGS QGCVAYFRTY DATA SEQUENCE FNRHFKEPIA CVSDSMTEDA AVFGGNNNMN LGLQNASALY KPEIIAVSTT DATA SEQUENCE CMAEVIGDDL QAFIANAKKD GFVDSSIAVP HAHTPSFIGS HVTGWDNMFE DATA SEQUENCE GFAKTFTADY QGQPGKLPKL NLVTGFETYL GNFRVLKRMM EQMAVPCSLL DATA SEQUENCE SDPSEVLDTP ADGHYRMYSG GTTQQEMKEA PDAIDTLLLQ PWQLLKSKKV DATA SEQUENCE VQEMWNQPAT EVAIPLGLAA TDELLMTVSQ LSGKPIADAL TLERGRLVDM DATA SEQUENCE MLDSHTWLHG KKFGLYGDPD FVMGLTRFLL ELGCEPTVIL SHNANKRWQK DATA SEQUENCE AMNKMLDASP YGRDSEVFIN CDLWHFRSLM FTRQPDFMIG NSYGKFIQRD DATA SEQUENCE TLAKGKAFEV PLIRLGFPLF DRHHLHRQTT WGYEGAMNIV TTLVNAVLEK DATA SEQUENCE LDSDTSQLGK TDYSFDLVR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.606 174.600 0.010 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 2 Q N 1.351 121.150 119.800 -0.002 0.000 2.394 2 Q HA 0.625 4.963 4.340 -0.003 0.000 0.273 2 Q C -0.681 175.309 176.000 -0.017 0.000 1.089 2 Q CA -0.572 55.222 55.803 -0.015 0.000 0.812 2 Q CB 2.321 31.049 28.738 -0.016 0.000 1.353 2 Q HN 0.998 nan 8.270 nan 0.000 0.438 3 T N -1.907 112.634 114.554 -0.022 0.000 2.902 3 T HA 0.348 4.696 4.350 -0.003 0.000 0.283 3 T C 1.048 175.737 174.700 -0.018 0.000 1.009 3 T CA -0.638 61.450 62.100 -0.019 0.000 1.051 3 T CB 0.893 69.749 68.868 -0.020 0.000 0.999 3 T HN 0.452 nan 8.240 nan 0.000 0.474 4 I N 2.237 122.799 120.570 -0.014 0.000 2.315 4 I HA 0.035 4.203 4.170 -0.003 0.000 0.248 4 I C 2.367 178.476 176.117 -0.013 0.000 1.117 4 I CA 2.224 63.516 61.300 -0.012 0.000 1.404 4 I CB -0.880 37.114 38.000 -0.009 0.000 1.071 4 I HN 0.966 nan 8.210 nan 0.000 0.419 5 D N -0.006 120.385 120.400 -0.014 0.000 2.277 5 D HA 0.194 4.833 4.640 -0.003 0.000 0.208 5 D C 1.400 177.690 176.300 -0.017 0.000 0.962 5 D CA 1.183 55.175 54.000 -0.013 0.000 0.865 5 D CB -0.475 40.318 40.800 -0.012 0.000 0.939 5 D HN 0.453 nan 8.370 nan 0.000 0.510 6 K N 0.440 120.827 120.400 -0.022 0.000 2.814 6 K HA 0.610 4.928 4.320 -0.003 0.000 0.205 6 K C -0.545 176.032 176.600 -0.038 0.000 1.093 6 K CA -0.533 55.737 56.287 -0.028 0.000 1.035 6 K CB -0.192 32.291 32.500 -0.029 0.000 1.220 6 K HN 0.427 nan 8.250 nan 0.000 0.576 7 I N 2.477 123.026 120.570 -0.036 0.000 2.416 7 I HA 0.157 4.325 4.170 -0.003 0.000 0.288 7 I C -0.180 175.898 176.117 -0.064 0.000 1.051 7 I CA -0.753 60.520 61.300 -0.045 0.000 1.375 7 I CB 1.109 39.088 38.000 -0.034 0.000 1.407 7 I HN 0.524 nan 8.210 nan 0.000 0.516 8 N N 4.927 123.571 118.700 -0.092 0.000 2.438 8 N HA 0.277 5.015 4.740 -0.003 0.000 0.282 8 N C -0.400 175.016 175.510 -0.157 0.000 1.037 8 N CA -0.286 52.685 53.050 -0.132 0.000 0.942 8 N CB 1.704 40.083 38.487 -0.180 0.000 1.136 8 N HN 0.479 nan 8.380 nan 0.000 0.481 9 S N 0.437 116.058 115.700 -0.132 0.000 2.617 9 S HA 0.024 4.493 4.470 -0.003 0.000 0.259 9 S C 1.864 176.329 174.600 -0.225 0.000 1.301 9 S CA -0.755 57.371 58.200 -0.124 0.000 0.984 9 S CB 0.438 63.614 63.200 -0.040 0.000 0.954 9 S HN 0.793 nan 8.310 nan 0.000 0.572 10 C N -0.158 119.020 119.300 -0.203 0.000 2.336 10 C HA -0.200 4.258 4.460 -0.003 0.000 0.272 10 C C 1.218 176.131 174.990 -0.129 0.000 1.160 10 C CA 0.622 59.487 59.018 -0.255 0.000 1.783 10 C CB -1.614 26.239 27.740 0.188 0.000 2.050 10 C HN 0.739 nan 8.230 nan 0.000 0.443 11 Y N 4.908 125.185 120.300 -0.038 0.000 2.341 11 Y HA 0.513 5.061 4.550 -0.003 0.000 0.340 11 Y C -1.883 173.983 175.900 -0.057 0.000 0.997 11 Y CA -2.460 55.628 58.100 -0.020 0.000 1.149 11 Y CB 1.255 39.738 38.460 0.039 0.000 1.171 11 Y HN 0.201 nan 8.280 nan 0.000 0.494 12 P HA 0.032 nan 4.420 nan 0.000 0.278 12 P C 0.967 177.998 177.300 -0.447 0.000 1.502 12 P CA 0.055 62.614 63.100 -0.901 0.000 1.114 12 P CB 0.492 31.611 31.700 -0.967 0.000 1.541 13 L N 0.291 121.246 121.223 -0.448 0.000 2.051 13 L HA -0.160 4.179 4.340 -0.003 0.000 0.214 13 L C 1.668 178.262 176.870 -0.461 0.000 1.076 13 L CA 2.215 56.763 54.840 -0.487 0.000 0.758 13 L CB -1.254 40.349 42.059 -0.759 0.000 0.890 13 L HN -0.153 nan 8.230 nan 0.000 0.433 14 F N -0.431 119.401 119.950 -0.196 0.000 2.802 14 F HA 0.019 4.544 4.527 -0.003 0.000 0.300 14 F C 2.192 178.013 175.800 0.036 0.000 1.168 14 F CA 0.233 58.130 58.000 -0.171 0.000 1.433 14 F CB -0.611 38.379 39.000 -0.016 0.000 1.115 14 F HN 0.152 nan 8.300 nan 0.000 0.582 15 E N 0.368 120.639 120.200 0.118 0.000 2.347 15 E HA -0.075 4.273 4.350 -0.003 0.000 0.196 15 E C 0.651 177.298 176.600 0.078 0.000 1.008 15 E CA 0.285 56.749 56.400 0.107 0.000 0.852 15 E CB -0.321 29.393 29.700 0.022 0.000 0.783 15 E HN 0.518 nan 8.360 nan 0.000 0.505 16 Q N 1.203 121.050 119.800 0.078 0.000 2.432 16 Q HA -0.041 4.297 4.340 -0.003 0.000 0.264 16 Q C 0.628 176.665 176.000 0.062 0.000 1.035 16 Q CA -0.243 55.602 55.803 0.069 0.000 0.908 16 Q CB 0.564 29.354 28.738 0.086 0.000 1.280 16 Q HN -0.037 nan 8.270 nan 0.000 0.455 17 D N 1.954 122.360 120.400 0.011 0.000 2.160 17 D HA -0.265 4.373 4.640 -0.003 0.000 0.189 17 D C 1.806 178.064 176.300 -0.070 0.000 1.003 17 D CA 1.914 55.902 54.000 -0.020 0.000 0.846 17 D CB -0.104 40.679 40.800 -0.027 0.000 0.949 17 D HN 0.714 nan 8.370 nan 0.000 0.446 18 E N 0.289 120.414 120.200 -0.126 0.000 2.130 18 E HA -0.243 4.105 4.350 -0.003 0.000 0.196 18 E C 2.052 178.432 176.600 -0.367 0.000 0.998 18 E CA 1.213 57.458 56.400 -0.258 0.000 0.806 18 E CB -0.923 28.570 29.700 -0.344 0.000 0.738 18 E HN 0.469 nan 8.360 nan 0.000 0.459 19 Y N 1.190 121.374 120.300 -0.193 0.000 2.365 19 Y HA 0.035 4.583 4.550 -0.003 0.000 0.293 19 Y C 2.655 178.128 175.900 -0.711 0.000 1.119 19 Y CA 0.903 58.742 58.100 -0.435 0.000 1.203 19 Y CB -0.051 38.248 38.460 -0.268 0.000 1.026 19 Y HN -0.034 nan 8.280 nan 0.000 0.549 20 Q N 0.328 120.008 119.800 -0.200 0.000 2.124 20 Q HA -0.162 4.176 4.340 -0.003 0.000 0.202 20 Q C 2.417 178.387 176.000 -0.050 0.000 0.977 20 Q CA 1.778 57.531 55.803 -0.083 0.000 0.850 20 Q CB -0.496 28.262 28.738 0.033 0.000 0.901 20 Q HN 0.730 nan 8.270 nan 0.000 0.429 21 E N 0.909 121.058 120.200 -0.085 0.000 2.072 21 E HA -0.096 4.253 4.350 -0.003 0.000 0.190 21 E C 1.935 178.505 176.600 -0.050 0.000 0.982 21 E CA 1.086 57.455 56.400 -0.052 0.000 0.803 21 E CB -0.740 28.916 29.700 -0.073 0.000 0.755 21 E HN 0.242 nan 8.360 nan 0.000 0.453 22 L N -0.386 120.759 121.223 -0.130 0.000 2.012 22 L HA -0.064 4.274 4.340 -0.003 0.000 0.210 22 L C 2.342 179.259 176.870 0.078 0.000 1.073 22 L CA 1.949 56.746 54.840 -0.071 0.000 0.748 22 L CB -0.501 41.480 42.059 -0.131 0.000 0.891 22 L HN 0.367 nan 8.230 nan 0.000 0.431 23 F N -0.316 119.673 119.950 0.065 0.000 2.146 23 F HA -0.106 4.420 4.527 -0.003 0.000 0.298 23 F C 2.733 178.548 175.800 0.024 0.000 1.096 23 F CA 1.152 59.175 58.000 0.039 0.000 1.275 23 F CB -1.220 37.806 39.000 0.043 0.000 1.008 23 F HN 0.055 nan 8.300 nan 0.000 0.480 24 R N 0.476 121.095 120.500 0.197 0.000 2.096 24 R HA -0.199 4.139 4.340 -0.003 0.000 0.240 24 R C 2.097 178.444 176.300 0.079 0.000 1.139 24 R CA 1.709 57.876 56.100 0.110 0.000 0.952 24 R CB -0.292 30.050 30.300 0.069 0.000 0.854 24 R HN 0.230 nan 8.270 nan 0.000 0.436 25 N N 0.445 119.185 118.700 0.067 0.000 2.142 25 N HA -0.178 4.560 4.740 -0.003 0.000 0.186 25 N C 1.558 177.099 175.510 0.052 0.000 1.023 25 N CA 1.080 54.157 53.050 0.045 0.000 0.852 25 N CB -0.185 38.319 38.487 0.028 0.000 0.998 25 N HN 0.251 nan 8.380 nan 0.000 0.424 26 K N 1.312 121.761 120.400 0.082 0.000 2.097 26 K HA -0.065 4.253 4.320 -0.003 0.000 0.206 26 K C 2.061 178.686 176.600 0.042 0.000 1.049 26 K CA 0.828 57.155 56.287 0.067 0.000 0.933 26 K CB 0.069 32.631 32.500 0.103 0.000 0.717 26 K HN 0.019 nan 8.250 nan 0.000 0.442 27 R N 0.399 120.929 120.500 0.049 0.000 2.127 27 R HA -0.199 4.139 4.340 -0.003 0.000 0.238 27 R C 2.496 178.801 176.300 0.009 0.000 1.134 27 R CA 1.897 58.010 56.100 0.022 0.000 0.975 27 R CB -0.283 30.037 30.300 0.033 0.000 0.865 27 R HN 0.347 nan 8.270 nan 0.000 0.447 28 Q N 0.448 120.257 119.800 0.015 0.000 2.291 28 Q HA -0.055 4.284 4.340 -0.003 0.000 0.206 28 Q C 1.883 177.881 176.000 -0.005 0.000 0.976 28 Q CA 1.474 57.279 55.803 0.004 0.000 0.875 28 Q CB -0.489 28.254 28.738 0.008 0.000 0.927 28 Q HN 0.488 nan 8.270 nan 0.000 0.450 29 L N -0.242 120.980 121.223 -0.002 0.000 2.592 29 L HA 0.135 4.473 4.340 -0.003 0.000 0.227 29 L C 1.476 178.335 176.870 -0.019 0.000 1.127 29 L CA 0.313 55.148 54.840 -0.008 0.000 0.884 29 L CB 0.384 42.443 42.059 -0.000 0.000 1.065 29 L HN 0.438 nan 8.230 nan 0.000 0.457 30 E N -0.016 120.169 120.200 -0.026 0.000 2.481 30 E HA 0.027 4.376 4.350 -0.003 0.000 0.198 30 E C -0.326 176.235 176.600 -0.066 0.000 1.027 30 E CA -0.155 56.221 56.400 -0.041 0.000 0.900 30 E CB 0.438 30.114 29.700 -0.040 0.000 0.993 30 E HN 0.294 nan 8.360 nan 0.000 0.482 31 E N 0.572 120.732 120.200 -0.065 0.000 2.228 31 E HA -0.225 4.124 4.350 -0.003 0.000 0.213 31 E C -0.454 176.051 176.600 -0.159 0.000 1.282 31 E CA 0.050 56.393 56.400 -0.095 0.000 0.707 31 E CB -1.226 28.414 29.700 -0.100 0.000 1.150 31 E HN 0.324 nan 8.360 nan 0.000 0.362 32 A N 1.656 124.407 122.820 -0.116 0.000 2.498 32 A HA 0.107 4.426 4.320 -0.003 0.000 0.239 32 A C 0.380 177.879 177.584 -0.142 0.000 1.068 32 A CA -0.097 51.869 52.037 -0.118 0.000 0.766 32 A CB 0.306 19.284 19.000 -0.038 0.000 1.003 32 A HN 0.350 nan 8.150 nan 0.000 0.497 33 H N 0.707 119.773 119.070 -0.006 0.000 2.771 33 H HA 0.011 4.566 4.556 -0.003 0.000 0.364 33 H C 0.308 175.635 175.328 -0.002 0.000 1.133 33 H CA 0.674 56.719 56.048 -0.004 0.000 1.423 33 H CB 0.431 30.192 29.762 -0.003 0.000 1.425 33 H HN 0.764 nan 8.280 nan 0.000 0.606 34 D N 0.514 120.990 120.400 0.127 0.000 2.525 34 D HA 0.085 4.723 4.640 -0.003 0.000 0.235 34 D C 1.301 177.641 176.300 0.067 0.000 1.137 34 D CA 0.287 54.329 54.000 0.070 0.000 0.868 34 D CB 0.899 41.732 40.800 0.055 0.000 1.180 34 D HN 0.660 nan 8.370 nan 0.000 0.465 35 A N 3.088 125.936 122.820 0.047 0.000 1.917 35 A HA -0.241 4.077 4.320 -0.003 0.000 0.219 35 A C 2.194 179.799 177.584 0.035 0.000 1.182 35 A CA 1.754 53.814 52.037 0.038 0.000 0.633 35 A CB -0.639 18.378 19.000 0.029 0.000 0.819 35 A HN 0.780 nan 8.150 nan 0.000 0.448 36 Q N -0.911 118.907 119.800 0.031 0.000 2.084 36 Q HA -0.238 4.100 4.340 -0.003 0.000 0.202 36 Q C 2.344 178.357 176.000 0.022 0.000 0.978 36 Q CA 1.959 57.777 55.803 0.025 0.000 0.844 36 Q CB -0.162 28.588 28.738 0.020 0.000 0.898 36 Q HN 0.598 nan 8.270 nan 0.000 0.426 37 R N 0.044 120.557 120.500 0.021 0.000 2.073 37 R HA -0.097 4.241 4.340 -0.003 0.000 0.234 37 R C 2.149 178.447 176.300 -0.003 0.000 1.134 37 R CA 1.545 57.644 56.100 -0.002 0.000 0.952 37 R CB -0.888 29.415 30.300 0.005 0.000 0.850 37 R HN 0.100 nan 8.270 nan 0.000 0.433 38 V N 0.932 120.860 119.914 0.024 0.000 2.287 38 V HA -0.270 3.848 4.120 -0.003 0.000 0.248 38 V C 2.409 178.550 176.094 0.078 0.000 1.053 38 V CA 2.269 64.593 62.300 0.039 0.000 1.027 38 V CB -0.708 31.145 31.823 0.050 0.000 0.646 38 V HN 0.418 nan 8.190 nan 0.000 0.447 39 Q N 0.454 120.296 119.800 0.070 0.000 2.124 39 Q HA -0.185 4.153 4.340 -0.003 0.000 0.202 39 Q C 2.171 178.245 176.000 0.125 0.000 0.977 39 Q CA 2.228 58.096 55.803 0.108 0.000 0.850 39 Q CB -0.416 28.361 28.738 0.066 0.000 0.901 39 Q HN 0.619 nan 8.270 nan 0.000 0.429 40 E N -1.266 118.972 120.200 0.063 0.000 2.085 40 E HA -0.123 4.226 4.350 -0.003 0.000 0.194 40 E C 2.035 178.667 176.600 0.053 0.000 0.994 40 E CA 1.208 57.628 56.400 0.033 0.000 0.801 40 E CB -0.677 29.014 29.700 -0.017 0.000 0.743 40 E HN 0.426 nan 8.360 nan 0.000 0.453 41 V N 0.118 120.070 119.914 0.064 0.000 2.453 41 V HA -0.103 4.015 4.120 -0.003 0.000 0.247 41 V C 1.971 178.164 176.094 0.164 0.000 1.048 41 V CA 1.822 64.198 62.300 0.127 0.000 1.049 41 V CB -0.635 31.234 31.823 0.077 0.000 0.672 41 V HN 0.424 nan 8.190 nan 0.000 0.457 42 F N 2.014 121.966 119.950 0.003 0.000 2.069 42 F HA -0.214 4.311 4.527 -0.003 0.000 0.298 42 F C 2.350 178.062 175.800 -0.147 0.000 1.113 42 F CA 1.664 59.627 58.000 -0.062 0.000 1.214 42 F CB -0.777 38.196 39.000 -0.045 0.000 0.978 42 F HN 0.077 nan 8.300 nan 0.000 0.474 43 A N -0.174 122.551 122.820 -0.159 0.000 1.917 43 A HA -0.303 4.015 4.320 -0.003 0.000 0.219 43 A C 2.127 179.513 177.584 -0.331 0.000 1.182 43 A CA 1.891 53.746 52.037 -0.303 0.000 0.633 43 A CB -2.045 16.913 19.000 -0.069 0.000 0.819 43 A HN 0.785 nan 8.150 nan 0.000 0.448 44 W N 1.762 122.846 121.300 -0.359 0.000 2.363 44 W HA -0.196 4.463 4.660 -0.003 0.000 0.296 44 W C 2.375 178.595 176.519 -0.499 0.000 1.212 44 W CA 2.713 59.873 57.345 -0.309 0.000 1.260 44 W CB -0.667 28.688 29.460 -0.175 0.000 1.131 44 W HN 0.416 nan 8.180 nan 0.000 0.530 45 T N -2.592 111.446 114.554 -0.860 0.000 3.051 45 T HA -0.146 4.202 4.350 -0.003 0.000 0.269 45 T C 1.501 175.449 174.700 -1.252 0.000 1.127 45 T CA 1.660 62.781 62.100 -1.632 0.000 1.107 45 T CB -0.987 67.179 68.868 -1.169 0.000 0.898 45 T HN 0.278 nan 8.240 nan 0.000 0.517 46 T N -0.235 113.625 114.554 -1.155 0.000 3.086 46 T HA 0.174 4.522 4.350 -0.003 0.000 0.250 46 T C 0.967 175.243 174.700 -0.707 0.000 1.074 46 T CA 0.164 61.447 62.100 -1.361 0.000 0.988 46 T CB -0.465 67.351 68.868 -1.754 0.000 0.988 46 T HN 0.617 nan 8.240 nan 0.000 0.530 47 T N -1.201 113.058 114.554 -0.491 0.000 2.847 47 T HA 0.724 5.072 4.350 -0.003 0.000 0.279 47 T C 1.694 176.307 174.700 -0.146 0.000 0.984 47 T CA -0.279 61.666 62.100 -0.258 0.000 0.988 47 T CB 1.201 69.972 68.868 -0.163 0.000 1.040 47 T HN 0.117 nan 8.240 nan 0.000 0.528 48 A N -0.259 122.513 122.820 -0.080 0.000 1.969 48 A HA -0.026 4.292 4.320 -0.003 0.000 0.218 48 A C 2.276 179.848 177.584 -0.021 0.000 1.169 48 A CA 1.546 53.560 52.037 -0.039 0.000 0.635 48 A CB -1.067 17.918 19.000 -0.026 0.000 0.810 48 A HN 1.033 nan 8.150 nan 0.000 0.445 49 E N -1.166 119.028 120.200 -0.010 0.000 2.049 49 E HA -0.277 4.071 4.350 -0.003 0.000 0.198 49 E C 1.840 178.431 176.600 -0.015 0.000 1.007 49 E CA 1.831 58.249 56.400 0.030 0.000 0.809 49 E CB -0.362 29.407 29.700 0.115 0.000 0.749 49 E HN 0.717 nan 8.360 nan 0.000 0.450 50 Y N 1.449 121.558 120.300 -0.320 0.000 2.242 50 Y HA -0.163 4.385 4.550 -0.003 0.000 0.291 50 Y C 2.254 178.000 175.900 -0.257 0.000 1.137 50 Y CA 2.110 59.896 58.100 -0.524 0.000 1.181 50 Y CB -0.147 37.747 38.460 -0.944 0.000 0.989 50 Y HN 0.138 nan 8.280 nan 0.000 0.527 51 E N -0.044 120.144 120.200 -0.019 0.000 2.160 51 E HA -0.250 4.099 4.350 -0.003 0.000 0.195 51 E C 2.156 178.836 176.600 0.132 0.000 0.991 51 E CA 1.039 57.481 56.400 0.070 0.000 0.810 51 E CB -0.244 29.507 29.700 0.086 0.000 0.742 51 E HN 0.577 nan 8.360 nan 0.000 0.466 52 A N 0.758 123.600 122.820 0.036 0.000 1.897 52 A HA -0.094 4.225 4.320 -0.003 0.000 0.215 52 A C 2.152 179.762 177.584 0.043 0.000 1.181 52 A CA 0.867 52.940 52.037 0.059 0.000 0.620 52 A CB -0.478 18.538 19.000 0.027 0.000 0.821 52 A HN 0.285 nan 8.150 nan 0.000 0.443 53 L N -0.294 120.890 121.223 -0.066 0.000 2.056 53 L HA -0.184 4.154 4.340 -0.003 0.000 0.207 53 L C 2.535 179.312 176.870 -0.155 0.000 1.078 53 L CA 1.463 56.235 54.840 -0.114 0.000 0.749 53 L CB -0.609 41.337 42.059 -0.188 0.000 0.901 53 L HN 0.441 nan 8.230 nan 0.000 0.433 54 N N 0.605 119.139 118.700 -0.276 0.000 2.120 54 N HA -0.208 4.530 4.740 -0.003 0.000 0.188 54 N C 1.470 176.926 175.510 -0.090 0.000 1.024 54 N CA 1.579 54.471 53.050 -0.263 0.000 0.852 54 N CB -0.205 38.086 38.487 -0.326 0.000 1.003 54 N HN 0.190 nan 8.380 nan 0.000 0.424 55 F N 0.214 120.203 119.950 0.065 0.000 2.804 55 F HA 0.214 4.740 4.527 -0.003 0.000 0.303 55 F C 1.609 177.452 175.800 0.072 0.000 1.154 55 F CA 0.176 58.247 58.000 0.118 0.000 1.401 55 F CB 0.235 39.263 39.000 0.047 0.000 1.106 55 F HN -0.014 nan 8.300 nan 0.000 0.568 56 R N -0.509 120.080 120.500 0.149 0.000 2.362 56 R HA 0.157 4.495 4.340 -0.003 0.000 0.227 56 R C 0.582 176.923 176.300 0.069 0.000 0.905 56 R CA -0.232 55.926 56.100 0.098 0.000 1.067 56 R CB 0.189 30.524 30.300 0.059 0.000 1.078 56 R HN 0.088 nan 8.270 nan 0.000 0.516 57 R N 1.129 121.667 120.500 0.062 0.000 2.640 57 R HA -0.050 4.288 4.340 -0.003 0.000 0.270 57 R C 0.435 176.773 176.300 0.064 0.000 1.024 57 R CA 0.741 56.863 56.100 0.037 0.000 1.085 57 R CB 0.441 30.740 30.300 -0.002 0.000 0.963 57 R HN 0.266 nan 8.270 nan 0.000 0.426 58 E N 0.528 120.753 120.200 0.042 0.000 2.568 58 E HA 0.088 4.437 4.350 -0.003 0.000 0.220 58 E C 0.593 177.216 176.600 0.038 0.000 0.869 58 E CA 0.316 56.745 56.400 0.048 0.000 1.268 58 E CB 1.097 30.821 29.700 0.039 0.000 1.252 58 E HN 0.680 nan 8.360 nan 0.000 0.606 59 A N 0.462 123.294 122.820 0.020 0.000 1.975 59 A HA 0.241 4.559 4.320 -0.003 0.000 0.197 59 A C 0.465 178.049 177.584 -0.001 0.000 1.537 59 A CA -0.216 51.828 52.037 0.011 0.000 0.972 59 A CB 0.304 19.305 19.000 0.002 0.000 1.019 59 A HN 0.118 nan 8.150 nan 0.000 0.488 60 L N 1.722 122.933 121.223 -0.022 0.000 2.305 60 L HA 0.556 4.894 4.340 -0.003 0.000 0.281 60 L C -0.663 176.174 176.870 -0.055 0.000 1.085 60 L CA 0.629 55.438 54.840 -0.051 0.000 0.813 60 L CB 1.181 43.187 42.059 -0.088 0.000 1.157 60 L HN 0.124 nan 8.230 nan 0.000 0.436 61 T N 4.736 119.261 114.554 -0.048 0.000 2.797 61 T HA 0.650 4.998 4.350 -0.003 0.000 0.279 61 T C -0.870 173.769 174.700 -0.102 0.000 0.991 61 T CA -0.390 61.686 62.100 -0.041 0.000 0.979 61 T CB 1.355 70.252 68.868 0.049 0.000 0.943 61 T HN 0.392 nan 8.240 nan 0.000 0.444 62 V N 3.376 123.205 119.914 -0.142 0.000 2.443 62 V HA 0.337 4.456 4.120 -0.003 0.000 0.293 62 V C -0.632 175.408 176.094 -0.090 0.000 1.021 62 V CA -1.043 61.146 62.300 -0.184 0.000 0.848 62 V CB 1.452 33.073 31.823 -0.338 0.000 0.998 62 V HN 0.963 nan 8.190 nan 0.000 0.424 63 D N 3.452 123.791 120.400 -0.102 0.000 2.812 63 D HA -0.109 4.530 4.640 -0.003 0.000 0.237 63 D C -2.117 174.121 176.300 -0.104 0.000 1.162 63 D CA 0.428 54.368 54.000 -0.100 0.000 0.740 63 D CB -0.647 40.158 40.800 0.008 0.000 1.000 63 D HN 0.473 nan 8.370 nan 0.000 0.416 64 P HA 0.179 nan 4.420 nan 0.000 0.268 64 P C -0.185 177.151 177.300 0.059 0.000 1.208 64 P CA -0.083 63.097 63.100 0.133 0.000 0.777 64 P CB 0.823 32.610 31.700 0.144 0.000 0.875 65 A N 2.744 125.739 122.820 0.291 0.000 3.154 65 A HA 0.412 4.730 4.320 -0.003 0.000 0.310 65 A C 0.316 178.020 177.584 0.201 0.000 1.093 65 A CA -0.256 51.873 52.037 0.153 0.000 1.006 65 A CB -0.449 18.581 19.000 0.049 0.000 1.084 65 A HN 0.614 nan 8.150 nan 0.000 0.549 66 K N -1.540 118.932 120.400 0.120 0.000 2.642 66 K HA 0.808 5.126 4.320 -0.003 0.000 0.290 66 K C -0.685 175.957 176.600 0.069 0.000 1.006 66 K CA -0.463 55.900 56.287 0.127 0.000 0.869 66 K CB 1.008 33.500 32.500 -0.013 0.000 1.499 66 K HN 0.501 nan 8.250 nan 0.000 0.403 67 A N 0.197 123.124 122.820 0.178 0.000 2.548 67 A HA 0.803 5.121 4.320 -0.003 0.000 0.262 67 A C -0.538 177.103 177.584 0.094 0.000 1.271 67 A CA -0.382 51.674 52.037 0.032 0.000 0.839 67 A CB 0.535 19.463 19.000 -0.121 0.000 1.381 67 A HN 1.131 nan 8.150 nan 0.000 0.468 68 C N -1.659 117.670 119.300 0.048 0.000 2.358 68 C HA 0.583 5.042 4.460 -0.003 0.000 0.354 68 C C 1.432 176.444 174.990 0.035 0.000 1.183 68 C CA -0.395 58.652 59.018 0.048 0.000 2.150 68 C CB 0.546 28.334 27.740 0.081 0.000 2.361 68 C HN 0.929 nan 8.230 nan 0.000 0.535 69 Q N 1.595 121.399 119.800 0.006 0.000 2.047 69 Q HA -0.168 4.170 4.340 -0.003 0.000 0.211 69 Q C -0.337 175.659 176.000 -0.007 0.000 1.005 69 Q CA 2.618 58.425 55.803 0.006 0.000 0.866 69 Q CB -1.455 27.273 28.738 -0.017 0.000 0.938 69 Q HN 0.729 nan 8.270 nan 0.000 0.414 70 P HA -0.186 nan 4.420 nan 0.000 0.218 70 P C 1.451 178.474 177.300 -0.461 0.000 1.146 70 P CA 1.015 63.987 63.100 -0.214 0.000 0.813 70 P CB -0.155 31.457 31.700 -0.146 0.000 0.778 71 L N 0.160 121.065 121.223 -0.530 0.000 2.042 71 L HA -0.072 4.266 4.340 -0.003 0.000 0.210 71 L C 2.505 179.567 176.870 0.321 0.000 1.076 71 L CA 2.457 57.151 54.840 -0.242 0.000 0.749 71 L CB -1.513 40.512 42.059 -0.057 0.000 0.893 71 L HN -0.023 nan 8.230 nan 0.000 0.432 72 G N -1.354 107.674 108.800 0.380 0.000 2.421 72 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.216 72 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.216 72 G C 1.617 176.772 174.900 0.426 0.000 1.171 72 G CA 0.748 46.251 45.100 0.671 0.000 0.775 72 G HN 0.618 nan 8.290 nan 0.000 0.543 73 A N 0.159 123.100 122.820 0.201 0.000 1.908 73 A HA 0.030 4.348 4.320 -0.003 0.000 0.218 73 A C 2.621 180.256 177.584 0.086 0.000 1.181 73 A CA 1.916 54.009 52.037 0.094 0.000 0.627 73 A CB -0.735 18.309 19.000 0.072 0.000 0.818 73 A HN 0.263 nan 8.150 nan 0.000 0.445 74 V N -0.349 119.637 119.914 0.120 0.000 2.255 74 V HA -0.253 3.865 4.120 -0.003 0.000 0.247 74 V C 2.502 178.648 176.094 0.086 0.000 1.051 74 V CA 2.088 64.479 62.300 0.152 0.000 1.018 74 V CB -0.784 31.181 31.823 0.237 0.000 0.641 74 V HN 0.598 nan 8.190 nan 0.000 0.445 75 L N -0.044 121.247 121.223 0.115 0.000 2.042 75 L HA -0.194 4.144 4.340 -0.003 0.000 0.210 75 L C 2.499 179.319 176.870 -0.083 0.000 1.076 75 L CA 2.352 57.137 54.840 -0.092 0.000 0.749 75 L CB -1.025 40.976 42.059 -0.097 0.000 0.893 75 L HN 0.507 nan 8.230 nan 0.000 0.432 76 C N -1.156 118.002 119.300 -0.237 0.000 2.398 76 C HA -0.193 4.266 4.460 -0.003 0.000 0.276 76 C C 3.014 177.871 174.990 -0.223 0.000 1.222 76 C CA 1.515 60.140 59.018 -0.655 0.000 1.746 76 C CB -1.092 25.895 27.740 -1.254 0.000 2.039 76 C HN 0.698 nan 8.230 nan 0.000 0.470 77 S N 0.670 116.348 115.700 -0.037 0.000 2.382 77 S HA -0.085 4.384 4.470 -0.003 0.000 0.228 77 S C 1.618 176.301 174.600 0.138 0.000 1.027 77 S CA 1.603 59.899 58.200 0.161 0.000 0.991 77 S CB -0.405 62.936 63.200 0.235 0.000 0.823 77 S HN 0.681 nan 8.310 nan 0.000 0.469 78 L N 0.962 122.190 121.223 0.010 0.000 2.191 78 L HA -0.061 4.278 4.340 -0.003 0.000 0.212 78 L C 2.397 179.196 176.870 -0.118 0.000 1.103 78 L CA 0.960 55.771 54.840 -0.049 0.000 0.769 78 L CB -0.692 41.264 42.059 -0.171 0.000 0.908 78 L HN 0.401 nan 8.230 nan 0.000 0.438 79 G N -1.011 107.668 108.800 -0.202 0.000 2.848 79 G HA2 -0.015 3.944 3.960 -0.003 0.000 0.208 79 G HA3 -0.015 3.944 3.960 -0.003 0.000 0.208 79 G C 0.157 174.744 174.900 -0.521 0.000 1.152 79 G CA -0.206 44.665 45.100 -0.381 0.000 0.789 79 G HN 0.084 nan 8.290 nan 0.000 0.531 80 F N 0.435 120.252 119.950 -0.222 0.000 2.480 80 F HA 0.628 5.154 4.527 -0.002 0.000 0.329 80 F C 0.675 176.412 175.800 -0.105 0.000 1.091 80 F CA -1.349 56.532 58.000 -0.198 0.000 0.972 80 F CB 1.764 40.605 39.000 -0.265 0.000 1.150 80 F HN 0.032 nan 8.300 nan 0.000 0.467 81 A N 2.894 125.742 122.820 0.046 0.000 2.520 81 A HA 0.145 4.464 4.320 -0.003 0.000 0.245 81 A C 0.670 178.221 177.584 -0.055 0.000 1.072 81 A CA -0.259 51.769 52.037 -0.016 0.000 0.761 81 A CB -0.362 18.612 19.000 -0.044 0.000 1.004 81 A HN 0.913 nan 8.150 nan 0.000 0.499 82 N N 0.751 119.346 118.700 -0.174 0.000 2.727 82 N HA -0.135 4.604 4.740 -0.003 0.000 0.249 82 N C -0.358 174.859 175.510 -0.487 0.000 1.048 82 N CA 1.673 54.356 53.050 -0.612 0.000 0.714 82 N CB -1.407 36.790 38.487 -0.484 0.000 0.959 82 N HN 0.720 nan 8.380 nan 0.000 0.544 83 T N 0.861 115.357 114.554 -0.097 0.000 2.859 83 T HA 0.565 4.914 4.350 -0.003 0.000 0.281 83 T C 0.251 175.127 174.700 0.294 0.000 1.005 83 T CA -0.568 61.602 62.100 0.117 0.000 1.025 83 T CB 2.230 71.249 68.868 0.253 0.000 0.977 83 T HN 0.183 nan 8.240 nan 0.000 0.458 84 L N 5.664 127.053 121.223 0.276 0.000 2.316 84 L HA 0.501 4.839 4.340 -0.003 0.000 0.280 84 L C -2.670 174.350 176.870 0.249 0.000 1.006 84 L CA -2.211 52.808 54.840 0.299 0.000 0.836 84 L CB 1.134 43.388 42.059 0.325 0.000 1.221 84 L HN 0.317 nan 8.230 nan 0.000 0.418 85 P HA 0.063 nan 4.420 nan 0.000 0.264 85 P C -1.926 175.534 177.300 0.268 0.000 1.193 85 P CA 0.451 63.688 63.100 0.228 0.000 0.763 85 P CB 0.120 31.936 31.700 0.194 0.000 0.810 86 Y N 3.539 123.919 120.300 0.134 0.000 2.354 86 Y HA 0.471 5.019 4.550 -0.003 0.000 0.330 86 Y C -1.433 174.559 175.900 0.153 0.000 1.011 86 Y CA -0.976 57.206 58.100 0.136 0.000 1.099 86 Y CB 1.490 40.018 38.460 0.114 0.000 1.179 86 Y HN 0.063 nan 8.280 nan 0.000 0.442 87 V N 6.427 126.427 119.914 0.142 0.000 2.350 87 V HA 0.195 4.313 4.120 -0.003 0.000 0.285 87 V C -0.551 175.653 176.094 0.184 0.000 1.014 87 V CA -0.783 61.661 62.300 0.240 0.000 0.831 87 V CB 0.753 32.748 31.823 0.287 0.000 1.000 87 V HN 0.825 nan 8.190 nan 0.000 0.433 88 H N 3.818 123.032 119.070 0.241 0.000 2.767 88 H HA 0.650 5.205 4.556 -0.003 0.000 0.316 88 H C 0.462 175.878 175.328 0.147 0.000 1.059 88 H CA 1.442 57.628 56.048 0.229 0.000 1.461 88 H CB 0.740 30.674 29.762 0.288 0.000 1.475 88 H HN 0.991 nan 8.280 nan 0.000 0.531 89 G N 2.529 111.162 108.800 -0.278 0.000 2.288 89 G HA2 0.032 3.990 3.960 -0.003 0.000 0.227 89 G HA3 0.032 3.990 3.960 -0.003 0.000 0.227 89 G C -1.036 173.806 174.900 -0.096 0.000 1.339 89 G CA -0.412 44.596 45.100 -0.153 0.000 1.057 89 G HN 0.943 nan 8.290 nan 0.000 0.470 90 S N -0.080 115.595 115.700 -0.042 0.000 2.585 90 S HA 0.479 4.947 4.470 -0.003 0.000 0.277 90 S C 1.230 175.784 174.600 -0.077 0.000 1.241 90 S CA 0.492 58.660 58.200 -0.053 0.000 1.041 90 S CB 1.739 64.920 63.200 -0.031 0.000 0.987 90 S HN 1.153 nan 8.310 nan 0.000 0.512 91 Q N 1.736 121.481 119.800 -0.092 0.000 2.369 91 Q HA 0.038 4.377 4.340 -0.003 0.000 0.206 91 Q C 1.690 177.585 176.000 -0.176 0.000 0.963 91 Q CA 1.180 56.912 55.803 -0.118 0.000 0.894 91 Q CB -0.879 27.799 28.738 -0.100 0.000 0.965 91 Q HN 0.873 nan 8.270 nan 0.000 0.475 92 G N 1.004 109.695 108.800 -0.182 0.000 2.450 92 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.220 92 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.220 92 G C 1.319 176.005 174.900 -0.358 0.000 1.130 92 G CA 0.964 45.902 45.100 -0.270 0.000 0.760 92 G HN 0.476 nan 8.290 nan 0.000 0.557 93 C N -0.316 118.790 119.300 -0.324 0.000 2.462 93 C HA 0.025 4.484 4.460 -0.003 0.000 0.278 93 C C 3.022 177.357 174.990 -1.091 0.000 1.253 93 C CA 0.664 59.294 59.018 -0.646 0.000 1.713 93 C CB -0.876 26.621 27.740 -0.405 0.000 2.049 93 C HN 0.295 nan 8.230 nan 0.000 0.477 94 V N 1.547 121.118 119.914 -0.571 0.000 2.490 94 V HA -0.194 3.924 4.120 -0.003 0.000 0.250 94 V C 2.667 178.660 176.094 -0.168 0.000 1.061 94 V CA 2.095 64.247 62.300 -0.247 0.000 1.064 94 V CB -1.257 30.543 31.823 -0.038 0.000 0.670 94 V HN 0.607 nan 8.190 nan 0.000 0.461 95 A N -0.906 121.765 122.820 -0.248 0.000 1.902 95 A HA -0.213 4.105 4.320 -0.003 0.000 0.217 95 A C 2.094 179.606 177.584 -0.122 0.000 1.181 95 A CA 1.775 53.690 52.037 -0.202 0.000 0.623 95 A CB -0.712 18.101 19.000 -0.311 0.000 0.818 95 A HN 0.520 nan 8.150 nan 0.000 0.443 96 Y N -0.865 119.323 120.300 -0.185 0.000 2.224 96 Y HA -0.137 4.412 4.550 -0.003 0.000 0.289 96 Y C 2.155 178.074 175.900 0.031 0.000 1.146 96 Y CA 0.835 58.862 58.100 -0.122 0.000 1.182 96 Y CB -0.874 37.459 38.460 -0.212 0.000 0.983 96 Y HN 0.354 nan 8.280 nan 0.000 0.524 97 F N -0.346 119.733 119.950 0.214 0.000 2.146 97 F HA -0.114 4.411 4.527 -0.003 0.000 0.298 97 F C 2.290 178.250 175.800 0.266 0.000 1.096 97 F CA 0.926 59.036 58.000 0.183 0.000 1.275 97 F CB -1.126 38.004 39.000 0.216 0.000 1.008 97 F HN -0.070 nan 8.300 nan 0.000 0.480 98 R N -0.384 120.355 120.500 0.398 0.000 2.075 98 R HA -0.086 4.252 4.340 -0.003 0.000 0.232 98 R C 2.151 178.636 176.300 0.308 0.000 1.126 98 R CA 1.784 58.091 56.100 0.345 0.000 0.963 98 R CB -1.042 29.380 30.300 0.204 0.000 0.858 98 R HN 0.180 nan 8.270 nan 0.000 0.435 99 T N 0.440 115.141 114.554 0.244 0.000 2.684 99 T HA -0.222 4.126 4.350 -0.003 0.000 0.267 99 T C 1.450 176.303 174.700 0.255 0.000 1.036 99 T CA 1.504 63.725 62.100 0.203 0.000 1.148 99 T CB -0.398 68.587 68.868 0.194 0.000 0.863 99 T HN 0.251 nan 8.240 nan 0.000 0.436 100 Y N 0.510 120.909 120.300 0.164 0.000 2.163 100 Y HA -0.056 4.492 4.550 -0.003 0.000 0.288 100 Y C 1.925 177.996 175.900 0.285 0.000 1.136 100 Y CA 1.035 59.229 58.100 0.157 0.000 1.147 100 Y CB -0.409 38.097 38.460 0.077 0.000 0.987 100 Y HN 0.148 nan 8.280 nan 0.000 0.509 101 F N 0.167 120.443 119.950 0.542 0.000 2.206 101 F HA -0.139 4.387 4.527 -0.003 0.000 0.298 101 F C 2.015 178.055 175.800 0.400 0.000 1.090 101 F CA 1.424 59.742 58.000 0.529 0.000 1.323 101 F CB -1.240 38.079 39.000 0.531 0.000 1.028 101 F HN 0.111 nan 8.300 nan 0.000 0.492 102 N N 0.084 119.046 118.700 0.437 0.000 2.061 102 N HA -0.207 4.531 4.740 -0.003 0.000 0.193 102 N C 1.789 177.386 175.510 0.144 0.000 1.030 102 N CA 1.462 54.659 53.050 0.245 0.000 0.856 102 N CB -0.215 38.352 38.487 0.133 0.000 1.023 102 N HN 0.214 nan 8.380 nan 0.000 0.424 103 R N -0.779 119.776 120.500 0.092 0.000 2.148 103 R HA -0.084 4.254 4.340 -0.003 0.000 0.223 103 R C 1.853 178.235 176.300 0.137 0.000 1.088 103 R CA 0.882 56.954 56.100 -0.046 0.000 0.985 103 R CB -0.144 29.864 30.300 -0.488 0.000 0.880 103 R HN 0.444 nan 8.270 nan 0.000 0.451 104 H N -0.647 118.503 119.070 0.134 0.000 2.355 104 H HA 0.007 4.561 4.556 -0.003 0.000 0.303 104 H C 1.104 176.182 175.328 -0.417 0.000 1.061 104 H CA 1.448 57.398 56.048 -0.162 0.000 1.368 104 H CB 0.122 29.685 29.762 -0.332 0.000 1.412 104 H HN 0.026 nan 8.280 nan 0.000 0.523 105 F N 0.304 120.188 119.950 -0.109 0.000 2.743 105 F HA 0.197 4.722 4.527 -0.003 0.000 0.297 105 F C 0.606 176.070 175.800 -0.560 0.000 1.131 105 F CA 0.231 57.882 58.000 -0.582 0.000 1.426 105 F CB 0.284 39.173 39.000 -0.185 0.000 1.116 105 F HN -0.065 nan 8.300 nan 0.000 0.583 106 K N 1.312 121.645 120.400 -0.111 0.000 3.096 106 K HA -0.185 4.133 4.320 -0.003 0.000 0.266 106 K C -0.719 175.898 176.600 0.027 0.000 1.043 106 K CA 0.371 56.614 56.287 -0.073 0.000 0.758 106 K CB -1.547 30.870 32.500 -0.139 0.000 1.260 106 K HN 0.246 nan 8.250 nan 0.000 0.481 107 E N -0.981 119.266 120.200 0.079 0.000 2.446 107 E HA 0.480 4.828 4.350 -0.003 0.000 0.276 107 E C -2.581 174.068 176.600 0.083 0.000 0.969 107 E CA -2.110 54.336 56.400 0.076 0.000 0.800 107 E CB 1.619 31.352 29.700 0.055 0.000 1.341 107 E HN -0.191 nan 8.360 nan 0.000 0.460 108 P HA 0.301 nan 4.420 nan 0.000 0.272 108 P C -0.441 176.909 177.300 0.084 0.000 1.223 108 P CA -0.204 62.933 63.100 0.062 0.000 0.784 108 P CB 0.633 32.374 31.700 0.068 0.000 0.923 109 I N 0.960 121.584 120.570 0.089 0.000 2.500 109 I HA 0.375 4.544 4.170 -0.003 0.000 0.286 109 I C -0.177 175.987 176.117 0.078 0.000 1.063 109 I CA -1.057 60.304 61.300 0.101 0.000 1.062 109 I CB 1.412 39.538 38.000 0.211 0.000 1.223 109 I HN 0.319 nan 8.210 nan 0.000 0.435 110 A N 5.453 128.298 122.820 0.042 0.000 2.260 110 A HA 0.650 4.969 4.320 -0.003 0.000 0.308 110 A C -0.440 177.167 177.584 0.038 0.000 1.254 110 A CA -0.325 51.706 52.037 -0.011 0.000 0.874 110 A CB 0.899 19.854 19.000 -0.075 0.000 1.153 110 A HN 0.822 nan 8.150 nan 0.000 0.527 111 C N 2.688 122.007 119.300 0.033 0.000 3.082 111 C HA 0.768 5.226 4.460 -0.003 0.000 0.324 111 C C -0.832 174.173 174.990 0.025 0.000 1.210 111 C CA 0.104 59.177 59.018 0.092 0.000 1.366 111 C CB 1.005 28.863 27.740 0.196 0.000 1.756 111 C HN 1.474 nan 8.230 nan 0.000 0.485 112 V N 2.133 122.059 119.914 0.020 0.000 3.040 112 V HA 0.940 5.059 4.120 -0.003 0.000 0.312 112 V C -0.346 175.641 176.094 -0.178 0.000 1.115 112 V CA -0.233 62.029 62.300 -0.065 0.000 0.998 112 V CB 1.577 33.372 31.823 -0.047 0.000 1.042 112 V HN 1.001 nan 8.190 nan 0.000 0.433 113 S N 0.301 115.880 115.700 -0.203 0.000 2.704 113 S HA 0.625 5.093 4.470 -0.003 0.000 0.305 113 S C -0.127 174.277 174.600 -0.327 0.000 1.107 113 S CA 0.085 58.139 58.200 -0.244 0.000 0.993 113 S CB 1.784 64.906 63.200 -0.129 0.000 1.110 113 S HN 1.096 nan 8.310 nan 0.000 0.534 114 D N 0.146 120.391 120.400 -0.259 0.000 2.424 114 D HA 0.246 4.885 4.640 -0.003 0.000 0.220 114 D C 0.001 176.266 176.300 -0.058 0.000 1.150 114 D CA -0.213 53.721 54.000 -0.111 0.000 0.831 114 D CB -0.239 40.601 40.800 0.068 0.000 0.981 114 D HN 0.324 nan 8.370 nan 0.000 0.500 115 S N -0.125 115.526 115.700 -0.082 0.000 3.628 115 S HA -0.240 4.229 4.470 -0.003 0.000 0.373 115 S C 0.215 174.787 174.600 -0.047 0.000 0.968 115 S CA 0.124 58.289 58.200 -0.059 0.000 1.215 115 S CB -1.738 61.437 63.200 -0.042 0.000 0.912 115 S HN 0.504 nan 8.310 nan 0.000 0.495 116 M N 1.756 121.317 119.600 -0.065 0.000 2.238 116 M HA 0.202 4.680 4.480 -0.003 0.000 0.350 116 M C 1.132 177.418 176.300 -0.024 0.000 1.321 116 M CA 0.569 55.839 55.300 -0.050 0.000 1.097 116 M CB 0.515 33.059 32.600 -0.092 0.000 1.713 116 M HN 0.596 nan 8.290 nan 0.000 0.455 117 T N -1.601 112.953 114.554 0.000 0.000 2.633 117 T HA 0.363 4.711 4.350 -0.003 0.000 0.262 117 T C 0.835 175.549 174.700 0.023 0.000 0.920 117 T CA -0.911 61.192 62.100 0.006 0.000 1.062 117 T CB 0.853 69.725 68.868 0.005 0.000 1.390 117 T HN 0.636 nan 8.240 nan 0.000 0.549 118 E N 0.571 120.786 120.200 0.024 0.000 2.160 118 E HA -0.153 4.195 4.350 -0.003 0.000 0.195 118 E C 2.304 178.932 176.600 0.048 0.000 0.991 118 E CA 1.637 58.053 56.400 0.027 0.000 0.810 118 E CB -0.854 28.858 29.700 0.020 0.000 0.742 118 E HN 0.889 nan 8.360 nan 0.000 0.466 119 D N 1.084 121.535 120.400 0.085 0.000 2.190 119 D HA -0.101 4.537 4.640 -0.003 0.000 0.200 119 D C 1.909 178.329 176.300 0.200 0.000 0.992 119 D CA 1.585 55.693 54.000 0.181 0.000 0.854 119 D CB -0.460 40.449 40.800 0.181 0.000 0.936 119 D HN 0.262 nan 8.370 nan 0.000 0.462 120 A N -0.703 122.190 122.820 0.122 0.000 2.238 120 A HA 0.557 4.875 4.320 -0.003 0.000 0.208 120 A C 2.485 180.121 177.584 0.086 0.000 1.177 120 A CA 1.483 53.596 52.037 0.126 0.000 0.804 120 A CB -0.142 18.916 19.000 0.097 0.000 0.823 120 A HN 0.809 nan 8.150 nan 0.000 0.482 121 A N -0.177 122.664 122.820 0.034 0.000 2.016 121 A HA 0.161 4.479 4.320 -0.003 0.000 0.217 121 A C 2.087 179.648 177.584 -0.038 0.000 1.162 121 A CA 1.569 53.611 52.037 0.010 0.000 0.662 121 A CB -0.571 18.426 19.000 -0.005 0.000 0.812 121 A HN 0.961 nan 8.150 nan 0.000 0.450 122 V N -5.177 114.661 119.914 -0.125 0.000 2.575 122 V HA 0.172 4.290 4.120 -0.003 0.000 0.242 122 V C 1.904 177.814 176.094 -0.306 0.000 1.045 122 V CA 0.961 63.083 62.300 -0.297 0.000 1.065 122 V CB -0.976 30.516 31.823 -0.551 0.000 0.717 122 V HN 0.273 nan 8.190 nan 0.000 0.467 123 F N 2.118 122.085 119.950 0.029 0.000 2.749 123 F HA 0.699 5.224 4.527 -0.002 0.000 0.300 123 F C 1.518 177.341 175.800 0.039 0.000 1.103 123 F CA 0.306 58.319 58.000 0.022 0.000 1.342 123 F CB -0.075 38.925 39.000 -0.000 0.000 1.098 123 F HN 0.521 nan 8.300 nan 0.000 0.586 124 G N 0.028 108.957 108.800 0.214 0.000 2.746 124 G HA2 0.063 4.022 3.960 -0.003 0.000 0.685 124 G HA3 0.063 4.022 3.960 -0.003 0.000 0.685 124 G C 0.452 175.479 174.900 0.212 0.000 1.350 124 G CA -0.606 44.645 45.100 0.251 0.000 0.837 124 G HN 0.574 nan 8.290 nan 0.000 0.564 125 G N -0.787 108.213 108.800 0.333 0.000 3.959 125 G HA2 0.376 4.334 3.960 -0.003 0.000 0.298 125 G HA3 0.376 4.334 3.960 -0.003 0.000 0.298 125 G C 0.868 175.781 174.900 0.020 0.000 1.211 125 G CA 0.869 46.113 45.100 0.239 0.000 1.001 125 G HN 0.885 nan 8.290 nan 0.000 0.561 126 N N 0.068 118.423 118.700 -0.575 0.000 2.188 126 N HA -0.170 4.568 4.740 -0.003 0.000 0.184 126 N C 2.519 177.735 175.510 -0.490 0.000 1.018 126 N CA 1.281 53.687 53.050 -1.073 0.000 0.858 126 N CB -0.014 37.703 38.487 -1.283 0.000 0.989 126 N HN 0.415 nan 8.380 nan 0.000 0.426 127 N N 1.068 119.584 118.700 -0.306 0.000 2.106 127 N HA -0.152 4.586 4.740 -0.003 0.000 0.188 127 N C 1.672 177.083 175.510 -0.166 0.000 1.029 127 N CA 1.745 54.649 53.050 -0.244 0.000 0.848 127 N CB -1.160 37.227 38.487 -0.167 0.000 1.007 127 N HN 0.377 nan 8.380 nan 0.000 0.423 128 N N -0.333 118.334 118.700 -0.055 0.000 2.061 128 N HA -0.153 4.585 4.740 -0.003 0.000 0.193 128 N C 1.853 177.419 175.510 0.093 0.000 1.030 128 N CA 1.951 55.021 53.050 0.034 0.000 0.856 128 N CB -0.274 38.263 38.487 0.083 0.000 1.023 128 N HN 0.600 nan 8.380 nan 0.000 0.424 129 M N 0.750 120.424 119.600 0.124 0.000 2.117 129 M HA -0.085 4.393 4.480 -0.003 0.000 0.262 129 M C 1.286 177.547 176.300 -0.064 0.000 1.065 129 M CA 1.475 56.857 55.300 0.137 0.000 1.114 129 M CB -0.199 32.436 32.600 0.058 0.000 1.361 129 M HN 0.065 nan 8.290 nan 0.000 0.408 130 N N 0.329 118.835 118.700 -0.323 0.000 2.025 130 N HA -0.130 4.609 4.740 -0.003 0.000 0.194 130 N C 1.761 177.029 175.510 -0.403 0.000 1.044 130 N CA 1.841 54.453 53.050 -0.731 0.000 0.851 130 N CB -0.651 36.866 38.487 -1.616 0.000 1.036 130 N HN 0.417 nan 8.380 nan 0.000 0.422 131 L N 0.070 121.158 121.223 -0.224 0.000 2.093 131 L HA -0.024 4.314 4.340 -0.003 0.000 0.208 131 L C 2.401 179.342 176.870 0.118 0.000 1.085 131 L CA 1.105 55.967 54.840 0.036 0.000 0.755 131 L CB -0.840 41.239 42.059 0.035 0.000 0.904 131 L HN 0.220 nan 8.230 nan 0.000 0.435 132 G N 0.346 109.237 108.800 0.153 0.000 2.418 132 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.217 132 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.217 132 G C 1.628 176.751 174.900 0.371 0.000 1.158 132 G CA 0.498 45.770 45.100 0.287 0.000 0.771 132 G HN 0.222 nan 8.290 nan 0.000 0.545 133 L N -0.165 121.206 121.223 0.247 0.000 2.109 133 L HA -0.042 4.296 4.340 -0.003 0.000 0.207 133 L C 2.925 179.894 176.870 0.166 0.000 1.086 133 L CA 1.276 56.204 54.840 0.146 0.000 0.760 133 L CB -0.455 41.592 42.059 -0.019 0.000 0.910 133 L HN 0.308 nan 8.230 nan 0.000 0.437 134 Q N 0.486 120.399 119.800 0.189 0.000 2.002 134 Q HA -0.236 4.102 4.340 -0.003 0.000 0.204 134 Q C 2.032 178.117 176.000 0.142 0.000 0.988 134 Q CA 2.001 57.914 55.803 0.183 0.000 0.843 134 Q CB 0.036 28.932 28.738 0.263 0.000 0.908 134 Q HN 0.478 nan 8.270 nan 0.000 0.420 135 N N 0.570 119.357 118.700 0.144 0.000 2.069 135 N HA -0.180 4.558 4.740 -0.003 0.000 0.191 135 N C 1.711 177.298 175.510 0.127 0.000 1.031 135 N CA 1.523 54.638 53.050 0.108 0.000 0.852 135 N CB -0.708 37.842 38.487 0.106 0.000 1.018 135 N HN 0.398 nan 8.380 nan 0.000 0.423 136 A N 0.764 123.721 122.820 0.228 0.000 1.892 136 A HA -0.161 4.157 4.320 -0.003 0.000 0.218 136 A C 2.561 180.298 177.584 0.254 0.000 1.188 136 A CA 2.052 54.288 52.037 0.331 0.000 0.631 136 A CB -0.945 18.310 19.000 0.424 0.000 0.822 136 A HN 0.288 nan 8.150 nan 0.000 0.447 137 S N -0.481 115.328 115.700 0.182 0.000 2.365 137 S HA -0.120 4.349 4.470 -0.003 0.000 0.225 137 S C 2.308 176.955 174.600 0.078 0.000 1.039 137 S CA 1.458 59.736 58.200 0.130 0.000 1.033 137 S CB -0.499 62.757 63.200 0.092 0.000 0.887 137 S HN 0.836 nan 8.310 nan 0.000 0.447 138 A N 0.654 123.498 122.820 0.040 0.000 1.898 138 A HA 0.021 4.339 4.320 -0.003 0.000 0.216 138 A C 2.077 179.611 177.584 -0.085 0.000 1.181 138 A CA 1.178 53.210 52.037 -0.008 0.000 0.620 138 A CB -0.563 18.433 19.000 -0.007 0.000 0.819 138 A HN 0.382 nan 8.150 nan 0.000 0.442 139 L N -2.176 118.922 121.223 -0.207 0.000 2.044 139 L HA -0.046 4.293 4.340 -0.003 0.000 0.205 139 L C 2.082 178.607 176.870 -0.575 0.000 1.075 139 L CA 1.657 56.180 54.840 -0.528 0.000 0.747 139 L CB -0.687 40.811 42.059 -0.936 0.000 0.903 139 L HN 0.510 nan 8.230 nan 0.000 0.435 140 Y N -0.439 119.937 120.300 0.127 0.000 2.462 140 Y HA 0.284 4.833 4.550 -0.003 0.000 0.261 140 Y C 1.483 177.524 175.900 0.235 0.000 1.146 140 Y CA -0.081 58.119 58.100 0.167 0.000 1.283 140 Y CB -0.861 37.708 38.460 0.181 0.000 1.090 140 Y HN 0.071 nan 8.280 nan 0.000 0.526 141 K N 0.679 121.225 120.400 0.244 0.000 3.490 141 K HA -0.183 4.135 4.320 -0.003 0.000 0.273 141 K C -2.742 173.970 176.600 0.187 0.000 0.916 141 K CA 0.826 57.224 56.287 0.185 0.000 0.718 141 K CB -3.018 29.566 32.500 0.140 0.000 1.477 141 K HN 0.394 nan 8.250 nan 0.000 0.452 142 P HA 0.321 nan 4.420 nan 0.000 0.276 142 P C 0.146 177.422 177.300 -0.040 0.000 1.261 142 P CA -0.162 62.943 63.100 0.008 0.000 0.800 142 P CB 0.921 32.697 31.700 0.125 0.000 1.066 143 E N -0.412 119.721 120.200 -0.112 0.000 2.307 143 E HA 0.182 4.531 4.350 -0.003 0.000 0.195 143 E C 0.256 176.856 176.600 -0.000 0.000 0.975 143 E CA 0.432 56.804 56.400 -0.047 0.000 0.878 143 E CB 0.208 29.871 29.700 -0.061 0.000 0.845 143 E HN 0.397 nan 8.360 nan 0.000 0.488 144 I N 1.504 122.077 120.570 0.005 0.000 2.569 144 I HA 0.340 4.508 4.170 -0.003 0.000 0.290 144 I C -0.880 175.261 176.117 0.040 0.000 1.088 144 I CA -0.697 60.626 61.300 0.039 0.000 1.047 144 I CB 2.339 40.420 38.000 0.135 0.000 1.237 144 I HN -0.123 nan 8.210 nan 0.000 0.421 145 I N 5.361 125.924 120.570 -0.012 0.000 2.390 145 I HA 0.455 4.623 4.170 -0.003 0.000 0.283 145 I C 0.184 176.252 176.117 -0.082 0.000 1.016 145 I CA -0.491 60.812 61.300 0.004 0.000 1.151 145 I CB 1.676 39.660 38.000 -0.027 0.000 1.293 145 I HN 0.595 nan 8.210 nan 0.000 0.458 146 A N 6.940 129.763 122.820 0.005 0.000 2.279 146 A HA 0.612 4.930 4.320 -0.003 0.000 0.306 146 A C -0.267 177.342 177.584 0.041 0.000 1.300 146 A CA -0.362 51.639 52.037 -0.059 0.000 0.925 146 A CB 0.398 19.480 19.000 0.137 0.000 1.152 146 A HN 0.470 nan 8.150 nan 0.000 0.544 147 V N 3.927 123.816 119.914 -0.042 0.000 2.350 147 V HA 0.481 4.599 4.120 -0.003 0.000 0.276 147 V C 0.586 176.717 176.094 0.062 0.000 1.028 147 V CA 0.149 62.478 62.300 0.047 0.000 0.860 147 V CB 0.737 32.511 31.823 -0.081 0.000 0.990 147 V HN 1.074 nan 8.190 nan 0.000 0.453 148 S N 3.470 119.255 115.700 0.143 0.000 2.801 148 S HA 0.904 5.372 4.470 -0.003 0.000 0.312 148 S C -0.162 174.533 174.600 0.160 0.000 1.112 148 S CA -0.436 57.827 58.200 0.104 0.000 0.943 148 S CB 2.261 65.522 63.200 0.102 0.000 1.269 148 S HN 0.812 nan 8.310 nan 0.000 0.558 149 T N -1.216 113.420 114.554 0.136 0.000 2.909 149 T HA 0.682 5.030 4.350 -0.003 0.000 0.299 149 T C -0.024 174.781 174.700 0.176 0.000 1.073 149 T CA -0.470 61.734 62.100 0.173 0.000 0.999 149 T CB 1.081 70.027 68.868 0.129 0.000 1.098 149 T HN 1.016 nan 8.240 nan 0.000 0.477 150 T N -1.409 113.253 114.554 0.181 0.000 2.824 150 T HA 0.281 4.629 4.350 -0.003 0.000 0.277 150 T C 1.987 176.786 174.700 0.166 0.000 0.975 150 T CA -0.208 62.003 62.100 0.186 0.000 0.966 150 T CB 0.344 69.304 68.868 0.154 0.000 1.054 150 T HN 1.196 nan 8.240 nan 0.000 0.533 151 C N 1.467 120.876 119.300 0.181 0.000 2.432 151 C HA -0.004 4.455 4.460 -0.003 0.000 0.280 151 C C 2.738 177.870 174.990 0.238 0.000 1.353 151 C CA 0.733 59.901 59.018 0.249 0.000 1.766 151 C CB -2.087 25.839 27.740 0.310 0.000 1.924 151 C HN 0.975 nan 8.230 nan 0.000 0.509 152 M N 3.039 122.731 119.600 0.152 0.000 2.065 152 M HA -0.028 4.451 4.480 -0.003 0.000 0.259 152 M C 2.425 178.801 176.300 0.127 0.000 1.069 152 M CA 2.698 58.065 55.300 0.111 0.000 1.110 152 M CB -0.743 31.893 32.600 0.061 0.000 1.328 152 M HN 0.256 nan 8.290 nan 0.000 0.405 153 A N 0.351 123.246 122.820 0.125 0.000 1.933 153 A HA -0.140 4.178 4.320 -0.003 0.000 0.218 153 A C 2.033 179.744 177.584 0.213 0.000 1.175 153 A CA 1.842 53.975 52.037 0.160 0.000 0.628 153 A CB -0.750 18.352 19.000 0.169 0.000 0.814 153 A HN 0.680 nan 8.150 nan 0.000 0.444 154 E N -0.063 120.279 120.200 0.236 0.000 2.051 154 E HA -0.131 4.217 4.350 -0.003 0.000 0.192 154 E C 2.243 179.011 176.600 0.280 0.000 0.991 154 E CA 1.414 57.983 56.400 0.282 0.000 0.799 154 E CB -0.759 29.112 29.700 0.286 0.000 0.748 154 E HN 0.379 nan 8.360 nan 0.000 0.449 155 V N 1.716 121.785 119.914 0.259 0.000 2.332 155 V HA -0.242 3.876 4.120 -0.003 0.000 0.248 155 V C 2.363 178.519 176.094 0.104 0.000 1.055 155 V CA 1.226 63.612 62.300 0.142 0.000 1.038 155 V CB -0.386 31.478 31.823 0.069 0.000 0.651 155 V HN 0.184 nan 8.190 nan 0.000 0.450 156 I N 0.421 121.061 120.570 0.117 0.000 2.286 156 I HA -0.026 4.143 4.170 -0.003 0.000 0.248 156 I C 1.983 178.167 176.117 0.111 0.000 1.115 156 I CA 1.570 62.934 61.300 0.106 0.000 1.392 156 I CB -1.467 36.604 38.000 0.120 0.000 1.065 156 I HN 0.549 nan 8.210 nan 0.000 0.418 157 G N 0.952 109.829 108.800 0.127 0.000 2.132 157 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.228 157 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.228 157 G C -0.016 174.929 174.900 0.075 0.000 1.000 157 G CA 0.072 45.227 45.100 0.093 0.000 0.693 157 G HN 0.309 nan 8.290 nan 0.000 0.515 158 D N 0.715 121.182 120.400 0.112 0.000 2.493 158 D HA 0.312 4.951 4.640 -0.003 0.000 0.240 158 D C 0.385 176.509 176.300 -0.293 0.000 1.142 158 D CA 0.264 54.239 54.000 -0.041 0.000 0.872 158 D CB 0.818 41.734 40.800 0.192 0.000 1.173 158 D HN 0.187 nan 8.370 nan 0.000 0.467 159 D N 3.240 123.241 120.400 -0.664 0.000 2.517 159 D HA 0.052 4.690 4.640 -0.003 0.000 0.220 159 D C 1.268 177.089 176.300 -0.799 0.000 1.158 159 D CA -0.236 53.448 54.000 -0.527 0.000 0.992 159 D CB -0.001 40.596 40.800 -0.339 0.000 1.058 159 D HN 0.323 nan 8.370 nan 0.000 0.516 160 L N 2.004 122.865 121.223 -0.602 0.000 1.990 160 L HA -0.259 4.079 4.340 -0.003 0.000 0.213 160 L C 2.512 179.033 176.870 -0.582 0.000 1.072 160 L CA 1.358 55.805 54.840 -0.654 0.000 0.755 160 L CB -0.540 41.146 42.059 -0.620 0.000 0.889 160 L HN 0.430 nan 8.230 nan 0.000 0.432 161 Q N 0.029 119.450 119.800 -0.632 0.000 2.112 161 Q HA -0.274 4.064 4.340 -0.003 0.000 0.206 161 Q C 2.248 178.106 176.000 -0.237 0.000 0.987 161 Q CA 2.153 57.667 55.803 -0.481 0.000 0.858 161 Q CB -0.107 28.434 28.738 -0.329 0.000 0.905 161 Q HN 0.538 nan 8.270 nan 0.000 0.420 162 A N 0.249 122.958 122.820 -0.184 0.000 1.855 162 A HA -0.152 4.166 4.320 -0.003 0.000 0.215 162 A C 1.760 179.400 177.584 0.094 0.000 1.191 162 A CA 1.353 53.372 52.037 -0.030 0.000 0.613 162 A CB -0.931 18.083 19.000 0.024 0.000 0.829 162 A HN 0.503 nan 8.150 nan 0.000 0.442 163 F N 0.259 120.119 119.950 -0.149 0.000 2.161 163 F HA -0.149 4.376 4.527 -0.003 0.000 0.300 163 F C 2.217 177.916 175.800 -0.168 0.000 1.089 163 F CA 0.500 58.407 58.000 -0.157 0.000 1.282 163 F CB -1.160 37.718 39.000 -0.203 0.000 1.010 163 F HN 0.144 nan 8.300 nan 0.000 0.485 164 I N -0.219 120.338 120.570 -0.021 0.000 2.252 164 I HA -0.254 3.914 4.170 -0.003 0.000 0.245 164 I C 2.579 178.665 176.117 -0.053 0.000 1.102 164 I CA 1.190 62.437 61.300 -0.088 0.000 1.385 164 I CB -0.722 37.176 38.000 -0.170 0.000 1.064 164 I HN 0.040 nan 8.210 nan 0.000 0.414 165 A N 0.936 123.730 122.820 -0.043 0.000 1.930 165 A HA -0.215 4.104 4.320 -0.003 0.000 0.217 165 A C 2.314 179.903 177.584 0.009 0.000 1.175 165 A CA 2.002 54.025 52.037 -0.023 0.000 0.627 165 A CB -1.574 17.410 19.000 -0.027 0.000 0.815 165 A HN 0.518 nan 8.150 nan 0.000 0.443 166 N N 0.316 119.032 118.700 0.027 0.000 2.188 166 N HA 0.072 4.810 4.740 -0.003 0.000 0.184 166 N C 2.184 177.738 175.510 0.074 0.000 1.018 166 N CA 2.055 55.131 53.050 0.043 0.000 0.858 166 N CB -0.816 37.689 38.487 0.030 0.000 0.989 166 N HN 0.770 nan 8.380 nan 0.000 0.426 167 A N 0.686 123.533 122.820 0.045 0.000 1.933 167 A HA -0.121 4.197 4.320 -0.003 0.000 0.218 167 A C 2.224 179.905 177.584 0.160 0.000 1.175 167 A CA 1.819 53.930 52.037 0.122 0.000 0.628 167 A CB -0.293 18.718 19.000 0.018 0.000 0.814 167 A HN 0.622 nan 8.150 nan 0.000 0.444 168 K N -0.354 120.086 120.400 0.066 0.000 2.062 168 K HA -0.046 4.272 4.320 -0.003 0.000 0.205 168 K C 2.514 179.135 176.600 0.036 0.000 1.051 168 K CA 1.405 57.716 56.287 0.039 0.000 0.941 168 K CB -0.246 32.253 32.500 -0.001 0.000 0.719 168 K HN 0.428 nan 8.250 nan 0.000 0.440 169 K N 1.661 122.084 120.400 0.038 0.000 2.057 169 K HA -0.155 4.163 4.320 -0.003 0.000 0.207 169 K C 1.543 178.160 176.600 0.027 0.000 1.049 169 K CA 2.096 58.398 56.287 0.026 0.000 0.931 169 K CB -0.684 31.831 32.500 0.025 0.000 0.714 169 K HN 0.097 nan 8.250 nan 0.000 0.440 170 D N -1.318 119.128 120.400 0.076 0.000 2.355 170 D HA 0.148 4.787 4.640 -0.003 0.000 0.218 170 D C 1.182 177.414 176.300 -0.114 0.000 1.004 170 D CA 1.033 55.057 54.000 0.039 0.000 0.880 170 D CB 0.251 41.184 40.800 0.220 0.000 0.911 170 D HN 0.646 nan 8.370 nan 0.000 0.528 171 G N 0.011 108.779 108.800 -0.052 0.000 2.143 171 G HA2 -0.349 3.610 3.960 -0.003 0.000 0.249 171 G HA3 -0.349 3.610 3.960 -0.003 0.000 0.249 171 G C 0.860 175.668 174.900 -0.153 0.000 0.981 171 G CA 0.155 45.185 45.100 -0.116 0.000 0.665 171 G HN 0.297 nan 8.290 nan 0.000 0.528 172 F N -0.329 119.609 119.950 -0.019 0.000 2.146 172 F HA 0.287 4.812 4.527 -0.003 0.000 0.298 172 F C 1.776 177.571 175.800 -0.009 0.000 1.096 172 F CA 1.887 59.881 58.000 -0.011 0.000 1.275 172 F CB 0.053 39.044 39.000 -0.014 0.000 1.008 172 F HN 0.264 nan 8.300 nan 0.000 0.480 173 V N -0.018 119.994 119.914 0.164 0.000 2.735 173 V HA 0.239 4.357 4.120 -0.003 0.000 0.310 173 V C -0.616 175.497 176.094 0.032 0.000 1.061 173 V CA -1.072 61.275 62.300 0.077 0.000 0.913 173 V CB 1.557 33.412 31.823 0.052 0.000 1.005 173 V HN 0.030 nan 8.190 nan 0.000 0.428 174 D N 3.368 123.777 120.400 0.016 0.000 2.399 174 D HA 0.032 4.671 4.640 -0.003 0.000 0.241 174 D C 1.177 177.471 176.300 -0.009 0.000 1.133 174 D CA 0.665 54.665 54.000 0.001 0.000 0.890 174 D CB 1.898 42.699 40.800 0.001 0.000 1.201 174 D HN 0.782 nan 8.370 nan 0.000 0.432 175 S N 1.147 116.839 115.700 -0.015 0.000 2.453 175 S HA -0.150 4.319 4.470 -0.003 0.000 0.231 175 S C 1.758 176.341 174.600 -0.029 0.000 1.005 175 S CA 0.900 59.085 58.200 -0.024 0.000 0.949 175 S CB -0.180 63.007 63.200 -0.021 0.000 0.774 175 S HN 0.467 nan 8.310 nan 0.000 0.510 176 S N 0.700 116.389 115.700 -0.019 0.000 2.603 176 S HA 0.314 4.782 4.470 -0.003 0.000 0.220 176 S C 0.457 175.048 174.600 -0.015 0.000 0.967 176 S CA -0.524 57.666 58.200 -0.015 0.000 0.920 176 S CB -0.730 62.466 63.200 -0.006 0.000 0.773 176 S HN 0.516 nan 8.310 nan 0.000 0.529 177 I N 2.471 123.028 120.570 -0.022 0.000 2.441 177 I HA 0.408 4.577 4.170 -0.003 0.000 0.287 177 I C 0.571 176.651 176.117 -0.061 0.000 1.049 177 I CA -0.561 60.724 61.300 -0.024 0.000 1.381 177 I CB 1.149 39.141 38.000 -0.014 0.000 1.409 177 I HN 0.238 nan 8.210 nan 0.000 0.523 178 A N 6.604 129.385 122.820 -0.065 0.000 2.331 178 A HA 0.591 4.909 4.320 -0.003 0.000 0.283 178 A C -0.261 177.199 177.584 -0.207 0.000 1.142 178 A CA -0.353 51.582 52.037 -0.170 0.000 0.812 178 A CB 0.721 19.621 19.000 -0.167 0.000 1.074 178 A HN 0.509 nan 8.150 nan 0.000 0.497 179 V N 5.444 125.196 119.914 -0.269 0.000 2.313 179 V HA 0.249 4.367 4.120 -0.003 0.000 0.262 179 V C -2.288 173.621 176.094 -0.309 0.000 1.011 179 V CA -1.165 60.980 62.300 -0.258 0.000 0.858 179 V CB 0.681 32.383 31.823 -0.202 0.000 1.104 179 V HN 0.843 nan 8.190 nan 0.000 0.456 180 P HA 0.267 nan 4.420 nan 0.000 0.272 180 P C -0.712 176.370 177.300 -0.364 0.000 1.223 180 P CA 0.382 63.150 63.100 -0.553 0.000 0.784 180 P CB 0.857 31.937 31.700 -1.033 0.000 0.923 181 H N -0.211 118.664 119.070 -0.326 0.000 2.946 181 H HA 0.838 5.393 4.556 -0.002 0.000 0.365 181 H C -1.902 173.318 175.328 -0.179 0.000 1.197 181 H CA -1.384 54.518 56.048 -0.243 0.000 1.131 181 H CB 1.867 31.481 29.762 -0.247 0.000 1.849 181 H HN 0.610 nan 8.280 nan 0.000 0.555 182 A N 1.811 124.533 122.820 -0.163 0.000 2.555 182 A HA 0.286 4.604 4.320 -0.003 0.000 0.297 182 A C -1.507 176.035 177.584 -0.069 0.000 1.060 182 A CA -0.757 51.209 52.037 -0.118 0.000 0.710 182 A CB 1.075 20.030 19.000 -0.075 0.000 1.282 182 A HN 0.816 nan 8.150 nan 0.000 0.399 183 H N 2.033 121.138 119.070 0.057 0.000 2.767 183 H HA 0.335 4.889 4.556 -0.003 0.000 0.316 183 H C 0.130 175.466 175.328 0.013 0.000 1.059 183 H CA 1.478 57.553 56.048 0.045 0.000 1.461 183 H CB 0.893 30.673 29.762 0.031 0.000 1.475 183 H HN 0.668 nan 8.280 nan 0.000 0.531 184 T N 1.836 116.439 114.554 0.081 0.000 3.401 184 T HA 0.223 4.571 4.350 -0.003 0.000 0.341 184 T C -2.876 171.798 174.700 -0.042 0.000 1.674 184 T CA -1.968 60.148 62.100 0.027 0.000 1.600 184 T CB 0.948 69.838 68.868 0.037 0.000 0.974 184 T HN 0.305 nan 8.240 nan 0.000 0.672 185 P HA 0.174 nan 4.420 nan 0.000 0.276 185 P C 1.081 178.119 177.300 -0.435 0.000 1.235 185 P CA -0.228 62.594 63.100 -0.462 0.000 0.772 185 P CB 1.436 32.617 31.700 -0.866 0.000 0.871 186 S N 2.510 118.010 115.700 -0.333 0.000 2.489 186 S HA -0.095 4.373 4.470 -0.003 0.000 0.228 186 S C 1.230 175.793 174.600 -0.062 0.000 0.995 186 S CA 0.249 58.386 58.200 -0.106 0.000 0.934 186 S CB -1.173 62.065 63.200 0.064 0.000 0.771 186 S HN 0.464 nan 8.310 nan 0.000 0.522 187 F N 0.676 120.650 119.950 0.040 0.000 2.732 187 F HA 0.592 5.117 4.527 -0.003 0.000 0.303 187 F C 0.156 175.967 175.800 0.019 0.000 1.110 187 F CA -1.262 56.753 58.000 0.024 0.000 1.355 187 F CB -0.523 38.493 39.000 0.026 0.000 1.081 187 F HN 0.038 nan 8.300 nan 0.000 0.565 188 I N 0.848 121.340 120.570 -0.130 0.000 2.436 188 I HA 0.594 4.762 4.170 -0.003 0.000 0.289 188 I C 0.977 177.058 176.117 -0.059 0.000 1.010 188 I CA -0.586 60.683 61.300 -0.052 0.000 1.098 188 I CB 1.258 39.208 38.000 -0.084 0.000 1.266 188 I HN 0.343 nan 8.210 nan 0.000 0.434 189 G N 5.415 114.194 108.800 -0.036 0.000 2.622 189 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.307 189 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.307 189 G C 0.004 174.846 174.900 -0.097 0.000 1.226 189 G CA 0.488 45.551 45.100 -0.061 0.000 0.997 189 G HN 1.129 nan 8.290 nan 0.000 0.551 190 S N -2.564 113.058 115.700 -0.131 0.000 2.755 190 S HA 0.554 5.023 4.470 -0.003 0.000 0.286 190 S C 1.039 175.525 174.600 -0.191 0.000 1.207 190 S CA 0.754 58.858 58.200 -0.160 0.000 0.892 190 S CB 0.560 63.607 63.200 -0.254 0.000 1.240 190 S HN 1.889 nan 8.310 nan 0.000 0.525 191 H N 0.798 119.784 119.070 -0.140 0.000 2.460 191 H HA -0.077 4.477 4.556 -0.003 0.000 0.297 191 H C 2.073 177.319 175.328 -0.137 0.000 1.103 191 H CA 2.159 58.111 56.048 -0.160 0.000 1.292 191 H CB -1.097 28.481 29.762 -0.306 0.000 1.376 191 H HN 0.642 nan 8.280 nan 0.000 0.531 192 V N -0.104 119.351 119.914 -0.765 0.000 2.548 192 V HA -0.134 3.984 4.120 -0.003 0.000 0.249 192 V C 2.219 178.315 176.094 0.004 0.000 1.055 192 V CA 1.713 63.842 62.300 -0.286 0.000 1.065 192 V CB -1.019 30.618 31.823 -0.310 0.000 0.681 192 V HN 0.368 nan 8.190 nan 0.000 0.462 193 T N 1.361 115.884 114.554 -0.052 0.000 2.746 193 T HA -0.003 4.345 4.350 -0.003 0.000 0.267 193 T C 1.975 176.743 174.700 0.114 0.000 1.039 193 T CA 1.717 63.838 62.100 0.035 0.000 1.142 193 T CB -0.923 67.936 68.868 -0.015 0.000 0.866 193 T HN 0.691 nan 8.240 nan 0.000 0.444 194 G N -0.164 108.704 108.800 0.114 0.000 2.418 194 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.217 194 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.217 194 G C 1.348 176.398 174.900 0.249 0.000 1.158 194 G CA 0.558 45.745 45.100 0.146 0.000 0.771 194 G HN 0.580 nan 8.290 nan 0.000 0.545 195 W N 1.084 122.490 121.300 0.177 0.000 2.354 195 W HA -0.084 4.575 4.660 -0.002 0.000 0.315 195 W C 2.266 178.919 176.519 0.223 0.000 1.206 195 W CA 1.554 59.045 57.345 0.243 0.000 1.290 195 W CB -0.013 29.642 29.460 0.324 0.000 1.152 195 W HN 0.276 nan 8.180 nan 0.000 0.489 196 D N -0.152 120.619 120.400 0.618 0.000 2.117 196 D HA -0.238 4.400 4.640 -0.003 0.000 0.197 196 D C 1.785 178.265 176.300 0.300 0.000 0.987 196 D CA 1.759 56.040 54.000 0.468 0.000 0.829 196 D CB -0.495 40.484 40.800 0.297 0.000 0.961 196 D HN 0.022 nan 8.370 nan 0.000 0.460 197 N N -0.261 118.560 118.700 0.201 0.000 2.166 197 N HA -0.159 4.579 4.740 -0.003 0.000 0.186 197 N C 1.655 177.221 175.510 0.094 0.000 1.019 197 N CA 0.772 53.896 53.050 0.123 0.000 0.856 197 N CB -0.392 38.148 38.487 0.088 0.000 0.993 197 N HN 0.261 nan 8.380 nan 0.000 0.426 198 M N -0.119 119.540 119.600 0.098 0.000 2.117 198 M HA -0.032 4.447 4.480 -0.003 0.000 0.262 198 M C 1.749 178.127 176.300 0.130 0.000 1.065 198 M CA 1.089 56.433 55.300 0.074 0.000 1.114 198 M CB -0.626 31.999 32.600 0.041 0.000 1.361 198 M HN 0.117 nan 8.290 nan 0.000 0.408 199 F N 0.469 120.399 119.950 -0.034 0.000 2.134 199 F HA -0.184 4.341 4.527 -0.002 0.000 0.299 199 F C 2.305 178.160 175.800 0.093 0.000 1.097 199 F CA 2.155 60.163 58.000 0.013 0.000 1.264 199 F CB -0.426 38.600 39.000 0.044 0.000 1.001 199 F HN 0.339 nan 8.300 nan 0.000 0.479 200 E N -0.156 120.141 120.200 0.161 0.000 2.110 200 E HA -0.162 4.186 4.350 -0.003 0.000 0.193 200 E C 2.440 178.980 176.600 -0.100 0.000 0.988 200 E CA 1.123 57.533 56.400 0.016 0.000 0.804 200 E CB -0.650 29.078 29.700 0.045 0.000 0.745 200 E HN 0.521 nan 8.360 nan 0.000 0.458 201 G N 0.282 109.004 108.800 -0.130 0.000 2.421 201 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.216 201 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.216 201 G C 1.278 176.005 174.900 -0.288 0.000 1.171 201 G CA 0.684 45.614 45.100 -0.283 0.000 0.775 201 G HN 0.247 nan 8.290 nan 0.000 0.543 202 F N 1.768 121.522 119.950 -0.327 0.000 2.095 202 F HA -0.032 4.494 4.527 -0.002 0.000 0.298 202 F C 3.083 178.794 175.800 -0.148 0.000 1.104 202 F CA 1.305 59.124 58.000 -0.301 0.000 1.232 202 F CB -0.301 38.326 39.000 -0.621 0.000 0.987 202 F HN 0.242 nan 8.300 nan 0.000 0.475 203 A N 0.098 122.864 122.820 -0.090 0.000 1.930 203 A HA -0.163 4.155 4.320 -0.003 0.000 0.217 203 A C 2.310 179.947 177.584 0.087 0.000 1.175 203 A CA 2.303 54.369 52.037 0.049 0.000 0.627 203 A CB -1.193 17.741 19.000 -0.110 0.000 0.815 203 A HN 0.316 nan 8.150 nan 0.000 0.443 204 K N -1.076 119.301 120.400 -0.037 0.000 2.026 204 K HA -0.111 4.207 4.320 -0.003 0.000 0.208 204 K C 2.104 178.652 176.600 -0.086 0.000 1.048 204 K CA 2.238 58.498 56.287 -0.046 0.000 0.929 204 K CB -1.820 30.618 32.500 -0.103 0.000 0.713 204 K HN 0.454 nan 8.250 nan 0.000 0.439 205 T N -0.167 114.259 114.554 -0.213 0.000 2.788 205 T HA 0.014 4.362 4.350 -0.003 0.000 0.268 205 T C 1.460 175.876 174.700 -0.472 0.000 1.044 205 T CA 1.473 63.324 62.100 -0.414 0.000 1.139 205 T CB -0.283 68.169 68.868 -0.694 0.000 0.867 205 T HN 0.455 nan 8.240 nan 0.000 0.454 206 F N 0.604 120.517 119.950 -0.061 0.000 2.717 206 F HA 0.189 4.715 4.527 -0.002 0.000 0.295 206 F C 2.400 178.190 175.800 -0.017 0.000 1.117 206 F CA 0.541 58.514 58.000 -0.045 0.000 1.361 206 F CB 0.229 39.204 39.000 -0.041 0.000 1.112 206 F HN 0.180 nan 8.300 nan 0.000 0.594 207 T N -4.235 110.438 114.554 0.198 0.000 3.016 207 T HA 0.402 4.751 4.350 -0.003 0.000 0.271 207 T C 1.978 176.825 174.700 0.245 0.000 0.968 207 T CA 0.511 62.743 62.100 0.220 0.000 0.891 207 T CB -0.211 68.877 68.868 0.367 0.000 1.149 207 T HN -0.002 nan 8.240 nan 0.000 0.524 208 A N 2.858 125.776 122.820 0.162 0.000 1.923 208 A HA -0.221 4.097 4.320 -0.003 0.000 0.222 208 A C 1.793 179.459 177.584 0.136 0.000 1.258 208 A CA 2.351 54.463 52.037 0.125 0.000 0.670 208 A CB -0.863 18.168 19.000 0.051 0.000 0.834 208 A HN 0.550 nan 8.150 nan 0.000 0.470 209 D N -2.948 117.529 120.400 0.129 0.000 2.368 209 D HA 0.197 4.835 4.640 -0.003 0.000 0.218 209 D C -0.362 176.027 176.300 0.147 0.000 1.112 209 D CA -0.142 53.923 54.000 0.108 0.000 0.834 209 D CB -0.100 40.742 40.800 0.069 0.000 0.953 209 D HN 0.507 nan 8.370 nan 0.000 0.505 210 Y N 2.022 122.353 120.300 0.052 0.000 2.304 210 Y HA 0.121 4.669 4.550 -0.003 0.000 0.328 210 Y C 0.459 176.379 175.900 0.032 0.000 1.123 210 Y CA -0.374 57.745 58.100 0.031 0.000 1.218 210 Y CB 0.769 39.238 38.460 0.015 0.000 1.207 210 Y HN -0.223 nan 8.280 nan 0.000 0.495 211 Q N 5.766 125.237 119.800 -0.548 0.000 2.844 211 Q HA 0.238 4.576 4.340 -0.003 0.000 0.235 211 Q C 0.183 175.826 176.000 -0.595 0.000 1.336 211 Q CA -0.087 55.463 55.803 -0.420 0.000 1.026 211 Q CB 0.360 28.905 28.738 -0.321 0.000 1.513 211 Q HN 0.931 nan 8.270 nan 0.000 0.577 212 G N 0.634 109.262 108.800 -0.287 0.000 2.572 212 G HA2 0.449 4.408 3.960 -0.003 0.000 0.261 212 G HA3 0.449 4.408 3.960 -0.003 0.000 0.261 212 G C -0.488 174.398 174.900 -0.023 0.000 1.197 212 G CA -0.078 44.988 45.100 -0.056 0.000 0.870 212 G HN 0.511 nan 8.290 nan 0.000 0.548 213 Q N 0.643 120.457 119.800 0.022 0.000 2.650 213 Q HA 0.573 4.912 4.340 -0.003 0.000 0.239 213 Q C -2.933 173.088 176.000 0.036 0.000 0.893 213 Q CA -1.519 54.295 55.803 0.019 0.000 0.755 213 Q CB 1.434 30.171 28.738 -0.002 0.000 1.349 213 Q HN 0.528 nan 8.270 nan 0.000 0.461 214 P HA 0.327 nan 4.420 nan 0.000 0.263 214 P C 1.236 178.557 177.300 0.035 0.000 1.195 214 P CA 2.386 65.516 63.100 0.051 0.000 0.762 214 P CB 1.036 32.779 31.700 0.071 0.000 0.799 215 G N 3.108 111.925 108.800 0.028 0.000 2.194 215 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.236 215 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.236 215 G C 1.192 176.101 174.900 0.015 0.000 0.987 215 G CA 0.392 45.504 45.100 0.020 0.000 0.635 215 G HN 0.578 nan 8.290 nan 0.000 0.520 216 K N -0.034 120.377 120.400 0.017 0.000 2.103 216 K HA 0.103 4.421 4.320 -0.003 0.000 0.207 216 K C 0.817 177.424 176.600 0.011 0.000 1.048 216 K CA 0.996 57.292 56.287 0.015 0.000 0.930 216 K CB -0.160 32.354 32.500 0.023 0.000 0.716 216 K HN 0.456 nan 8.250 nan 0.000 0.444 217 L N 1.977 123.205 121.223 0.008 0.000 2.322 217 L HA 0.328 4.666 4.340 -0.003 0.000 0.281 217 L C -2.152 174.719 176.870 0.002 0.000 1.014 217 L CA -2.256 52.584 54.840 0.001 0.000 0.815 217 L CB 1.838 43.891 42.059 -0.010 0.000 1.247 217 L HN 0.008 nan 8.230 nan 0.000 0.421 218 P HA 0.080 nan 4.420 nan 0.000 0.220 218 P C -1.042 176.260 177.300 0.003 0.000 1.778 218 P CA -0.100 63.002 63.100 0.004 0.000 0.912 218 P CB -0.310 31.392 31.700 0.003 0.000 1.861 219 K N 0.315 120.717 120.400 0.003 0.000 2.395 219 K HA 0.666 4.984 4.320 -0.003 0.000 0.245 219 K C -1.192 175.415 176.600 0.012 0.000 1.017 219 K CA -1.217 55.073 56.287 0.004 0.000 0.852 219 K CB 1.524 34.022 32.500 -0.004 0.000 1.311 219 K HN -0.044 nan 8.250 nan 0.000 0.452 220 L N 1.235 122.468 121.223 0.016 0.000 2.342 220 L HA 0.426 4.764 4.340 -0.003 0.000 0.271 220 L C -0.564 176.331 176.870 0.042 0.000 1.008 220 L CA -1.244 53.614 54.840 0.030 0.000 0.818 220 L CB 1.929 44.002 42.059 0.023 0.000 1.296 220 L HN 0.648 nan 8.230 nan 0.000 0.427 221 N N 2.465 121.208 118.700 0.072 0.000 2.492 221 N HA 0.676 5.415 4.740 -0.003 0.000 0.289 221 N C -1.058 174.509 175.510 0.095 0.000 1.133 221 N CA -0.383 52.728 53.050 0.101 0.000 0.961 221 N CB 2.053 40.647 38.487 0.178 0.000 1.186 221 N HN 0.355 nan 8.380 nan 0.000 0.493 222 L N 0.641 121.919 121.223 0.092 0.000 2.381 222 L HA 0.609 4.947 4.340 -0.003 0.000 0.268 222 L C -0.722 176.198 176.870 0.083 0.000 0.997 222 L CA -1.059 53.820 54.840 0.065 0.000 0.818 222 L CB 2.204 44.291 42.059 0.047 0.000 1.310 222 L HN 0.037 nan 8.230 nan 0.000 0.416 223 V N 0.295 120.227 119.914 0.031 0.000 2.483 223 V HA 0.239 4.357 4.120 -0.003 0.000 0.297 223 V C 0.778 176.841 176.094 -0.052 0.000 1.027 223 V CA -0.235 62.058 62.300 -0.011 0.000 0.855 223 V CB 1.536 33.248 31.823 -0.186 0.000 0.995 223 V HN 0.984 nan 8.190 nan 0.000 0.424 224 T N 0.739 115.277 114.554 -0.028 0.000 3.009 224 T HA 0.407 4.755 4.350 -0.003 0.000 0.258 224 T C 1.044 175.563 174.700 -0.301 0.000 1.063 224 T CA 0.752 62.817 62.100 -0.058 0.000 1.139 224 T CB 0.142 68.936 68.868 -0.123 0.000 0.890 224 T HN 1.795 nan 8.240 nan 0.000 0.471 225 G N 1.377 109.625 108.800 -0.919 0.000 2.760 225 G HA2 -0.113 3.845 3.960 -0.003 0.000 0.246 225 G HA3 -0.113 3.845 3.960 -0.003 0.000 0.246 225 G C -0.585 173.391 174.900 -1.540 0.000 1.359 225 G CA -0.517 43.676 45.100 -1.511 0.000 0.861 225 G HN 0.617 nan 8.290 nan 0.000 0.541 226 F N 1.683 120.845 119.950 -1.314 0.000 2.546 226 F HA 0.497 5.022 4.527 -0.003 0.000 0.388 226 F C 0.501 176.125 175.800 -0.294 0.000 1.051 226 F CA 0.944 58.555 58.000 -0.649 0.000 1.130 226 F CB 0.598 39.484 39.000 -0.190 0.000 1.044 226 F HN 0.724 nan 8.300 nan 0.000 0.553 227 E N 3.456 123.421 120.200 -0.392 0.000 2.287 227 E HA 0.248 4.596 4.350 -0.003 0.000 0.274 227 E C -0.337 176.175 176.600 -0.146 0.000 0.896 227 E CA -0.427 55.829 56.400 -0.240 0.000 0.788 227 E CB 1.272 30.716 29.700 -0.427 0.000 1.244 227 E HN 0.443 nan 8.360 nan 0.000 0.408 228 T N 0.915 115.366 114.554 -0.171 0.000 3.182 228 T HA 0.312 4.660 4.350 -0.003 0.000 0.277 228 T C -0.346 174.413 174.700 0.097 0.000 1.013 228 T CA -0.154 61.916 62.100 -0.050 0.000 0.900 228 T CB -0.401 68.176 68.868 -0.485 0.000 1.098 228 T HN 0.268 nan 8.240 nan 0.000 0.543 229 Y N 1.317 121.681 120.300 0.106 0.000 2.334 229 Y HA 0.518 5.066 4.550 -0.003 0.000 0.336 229 Y C 1.258 177.245 175.900 0.145 0.000 0.960 229 Y CA -1.708 56.446 58.100 0.090 0.000 1.164 229 Y CB 1.223 39.614 38.460 -0.116 0.000 1.155 229 Y HN -0.017 nan 8.280 nan 0.000 0.478 230 L N 2.130 123.584 121.223 0.385 0.000 2.042 230 L HA -0.189 4.149 4.340 -0.003 0.000 0.210 230 L C 2.341 179.356 176.870 0.241 0.000 1.076 230 L CA 1.646 56.678 54.840 0.319 0.000 0.749 230 L CB -0.615 41.567 42.059 0.204 0.000 0.893 230 L HN 0.949 nan 8.230 nan 0.000 0.432 231 G N 0.091 108.968 108.800 0.128 0.000 2.475 231 G HA2 -0.293 3.666 3.960 -0.003 0.000 0.220 231 G HA3 -0.293 3.666 3.960 -0.003 0.000 0.220 231 G C 1.380 176.257 174.900 -0.038 0.000 1.125 231 G CA 0.941 46.059 45.100 0.030 0.000 0.755 231 G HN 0.359 nan 8.290 nan 0.000 0.565 232 N N 0.365 118.962 118.700 -0.171 0.000 2.216 232 N HA -0.020 4.718 4.740 -0.003 0.000 0.183 232 N C 1.830 177.141 175.510 -0.331 0.000 1.017 232 N CA 0.640 53.444 53.050 -0.410 0.000 0.861 232 N CB -0.456 37.361 38.487 -1.116 0.000 0.986 232 N HN 0.390 nan 8.380 nan 0.000 0.428 233 F N 1.431 121.309 119.950 -0.120 0.000 2.134 233 F HA -0.036 4.490 4.527 -0.003 0.000 0.299 233 F C 2.388 178.172 175.800 -0.026 0.000 1.097 233 F CA 1.001 58.967 58.000 -0.057 0.000 1.264 233 F CB -0.179 38.778 39.000 -0.072 0.000 1.001 233 F HN -0.051 nan 8.300 nan 0.000 0.479 234 R N -0.371 120.217 120.500 0.146 0.000 2.090 234 R HA -0.070 4.268 4.340 -0.003 0.000 0.228 234 R C 2.270 178.598 176.300 0.047 0.000 1.110 234 R CA 1.049 57.197 56.100 0.081 0.000 0.973 234 R CB -0.875 29.460 30.300 0.058 0.000 0.869 234 R HN 0.201 nan 8.270 nan 0.000 0.440 235 V N 1.325 121.257 119.914 0.029 0.000 2.427 235 V HA -0.170 3.948 4.120 -0.003 0.000 0.248 235 V C 1.916 178.024 176.094 0.024 0.000 1.051 235 V CA 1.571 63.883 62.300 0.020 0.000 1.048 235 V CB -0.161 31.670 31.823 0.014 0.000 0.666 235 V HN 0.271 nan 8.190 nan 0.000 0.456 236 L N 0.373 121.620 121.223 0.040 0.000 2.046 236 L HA -0.137 4.201 4.340 -0.003 0.000 0.208 236 L C 2.988 179.875 176.870 0.028 0.000 1.077 236 L CA 2.201 57.063 54.840 0.036 0.000 0.747 236 L CB -0.955 41.140 42.059 0.061 0.000 0.896 236 L HN 0.433 nan 8.230 nan 0.000 0.432 237 K N 0.100 120.524 120.400 0.040 0.000 2.057 237 K HA -0.179 4.139 4.320 -0.003 0.000 0.207 237 K C 2.219 178.830 176.600 0.019 0.000 1.049 237 K CA 1.409 57.714 56.287 0.030 0.000 0.931 237 K CB -0.806 31.715 32.500 0.036 0.000 0.714 237 K HN 0.162 nan 8.250 nan 0.000 0.440 238 R N 0.168 120.679 120.500 0.019 0.000 2.083 238 R HA -0.013 4.326 4.340 -0.003 0.000 0.237 238 R C 2.389 178.696 176.300 0.011 0.000 1.137 238 R CA 2.166 58.275 56.100 0.015 0.000 0.951 238 R CB -0.504 29.806 30.300 0.017 0.000 0.851 238 R HN 0.607 nan 8.270 nan 0.000 0.434 239 M N -0.110 119.493 119.600 0.005 0.000 2.117 239 M HA -0.170 4.308 4.480 -0.003 0.000 0.262 239 M C 2.323 178.622 176.300 -0.003 0.000 1.065 239 M CA 1.457 56.755 55.300 -0.004 0.000 1.114 239 M CB -0.255 32.325 32.600 -0.034 0.000 1.361 239 M HN 0.053 nan 8.290 nan 0.000 0.408 240 M N 0.160 119.759 119.600 -0.002 0.000 2.159 240 M HA -0.142 4.336 4.480 -0.003 0.000 0.263 240 M C 2.528 178.830 176.300 0.004 0.000 1.063 240 M CA 2.194 57.494 55.300 -0.000 0.000 1.110 240 M CB -1.678 30.924 32.600 0.003 0.000 1.374 240 M HN 0.447 nan 8.290 nan 0.000 0.411 241 E N 0.497 120.700 120.200 0.006 0.000 2.106 241 E HA -0.188 4.161 4.350 -0.003 0.000 0.192 241 E C 1.813 178.418 176.600 0.007 0.000 0.984 241 E CA 1.451 57.855 56.400 0.006 0.000 0.806 241 E CB -0.859 28.845 29.700 0.007 0.000 0.750 241 E HN 0.736 nan 8.360 nan 0.000 0.458 242 Q N -0.982 118.824 119.800 0.010 0.000 2.119 242 Q HA -0.010 4.329 4.340 -0.003 0.000 0.201 242 Q C 2.342 178.349 176.000 0.012 0.000 0.972 242 Q CA 1.492 57.303 55.803 0.014 0.000 0.847 242 Q CB -0.031 28.720 28.738 0.021 0.000 0.903 242 Q HN 0.390 nan 8.270 nan 0.000 0.433 243 M N -0.823 118.783 119.600 0.009 0.000 2.476 243 M HA 0.041 4.519 4.480 -0.003 0.000 0.262 243 M C 0.963 177.266 176.300 0.006 0.000 1.079 243 M CA 0.979 56.284 55.300 0.007 0.000 1.104 243 M CB -0.618 31.983 32.600 0.002 0.000 1.409 243 M HN 0.282 nan 8.290 nan 0.000 0.467 244 A N 0.102 122.925 122.820 0.005 0.000 2.996 244 A HA -0.104 4.214 4.320 -0.003 0.000 0.257 244 A C 0.069 177.654 177.584 0.003 0.000 1.394 244 A CA 0.358 52.397 52.037 0.004 0.000 0.820 244 A CB -2.155 16.848 19.000 0.004 0.000 1.054 244 A HN 0.229 nan 8.150 nan 0.000 0.619 245 V N 1.027 120.942 119.914 0.002 0.000 2.357 245 V HA 0.464 4.582 4.120 -0.003 0.000 0.284 245 V C -1.999 174.096 176.094 0.002 0.000 1.018 245 V CA -1.538 60.764 62.300 0.002 0.000 0.841 245 V CB 1.552 33.376 31.823 0.001 0.000 0.991 245 V HN 0.362 nan 8.190 nan 0.000 0.437 246 P HA 0.202 nan 4.420 nan 0.000 0.266 246 P C -0.543 176.758 177.300 0.003 0.000 1.195 246 P CA 0.081 63.181 63.100 0.000 0.000 0.768 246 P CB 0.456 32.155 31.700 -0.003 0.000 0.838 247 C N 1.527 120.829 119.300 0.003 0.000 3.239 247 C HA 0.694 5.152 4.460 -0.003 0.000 0.329 247 C C -1.255 173.740 174.990 0.009 0.000 1.252 247 C CA -0.159 58.865 59.018 0.010 0.000 1.323 247 C CB 1.054 28.801 27.740 0.013 0.000 1.663 247 C HN 0.518 nan 8.230 nan 0.000 0.487 248 S N 2.878 118.589 115.700 0.018 0.000 2.594 248 S HA 0.622 5.090 4.470 -0.003 0.000 0.296 248 S C -0.925 173.701 174.600 0.042 0.000 1.124 248 S CA -0.385 57.823 58.200 0.015 0.000 1.011 248 S CB 1.299 64.499 63.200 0.000 0.000 1.016 248 S HN 0.759 nan 8.310 nan 0.000 0.485 249 L N 3.534 124.780 121.223 0.039 0.000 2.331 249 L HA 0.400 4.738 4.340 -0.003 0.000 0.278 249 L C -0.679 176.218 176.870 0.044 0.000 1.106 249 L CA -0.345 54.538 54.840 0.073 0.000 0.824 249 L CB 0.456 42.579 42.059 0.106 0.000 1.142 249 L HN 0.452 nan 8.230 nan 0.000 0.443 250 L N 4.097 125.392 121.223 0.120 0.000 2.259 250 L HA 0.305 4.643 4.340 -0.003 0.000 0.288 250 L C 0.230 177.124 176.870 0.040 0.000 1.051 250 L CA -0.238 54.689 54.840 0.145 0.000 0.824 250 L CB 1.070 43.439 42.059 0.516 0.000 1.206 250 L HN 0.791 nan 8.230 nan 0.000 0.429 251 S N 2.638 118.020 115.700 -0.530 0.000 3.581 251 S HA -0.147 4.322 4.470 -0.003 0.000 0.763 251 S C -0.852 173.617 174.600 -0.219 0.000 0.502 251 S CA -0.232 57.555 58.200 -0.687 0.000 1.470 251 S CB -0.430 62.599 63.200 -0.284 0.000 0.924 251 S HN 0.874 nan 8.310 nan 0.000 1.062 252 D N 5.692 125.870 120.400 -0.370 0.000 2.389 252 D HA 0.487 5.126 4.640 -0.003 0.000 0.256 252 D C -1.525 174.454 176.300 -0.536 0.000 1.239 252 D CA -1.822 51.953 54.000 -0.374 0.000 0.925 252 D CB 1.545 42.236 40.800 -0.182 0.000 1.145 252 D HN 0.281 nan 8.370 nan 0.000 0.542 253 P HA 0.027 nan 4.420 nan 0.000 0.257 253 P C 0.982 177.939 177.300 -0.571 0.000 1.281 253 P CA 0.081 62.834 63.100 -0.578 0.000 0.826 253 P CB 0.259 31.605 31.700 -0.589 0.000 1.237 254 S N -0.131 115.189 115.700 -0.635 0.000 2.399 254 S HA -0.136 4.332 4.470 -0.003 0.000 0.231 254 S C 1.786 176.251 174.600 -0.226 0.000 1.022 254 S CA 0.869 58.827 58.200 -0.403 0.000 0.983 254 S CB -0.715 62.317 63.200 -0.280 0.000 0.803 254 S HN 0.047 nan 8.310 nan 0.000 0.480 255 E N 0.810 120.890 120.200 -0.201 0.000 2.072 255 E HA 0.030 4.378 4.350 -0.003 0.000 0.190 255 E C 2.263 178.784 176.600 -0.132 0.000 0.982 255 E CA 0.958 57.279 56.400 -0.131 0.000 0.803 255 E CB -0.743 28.893 29.700 -0.106 0.000 0.755 255 E HN 0.447 nan 8.360 nan 0.000 0.453 256 V N 1.095 120.908 119.914 -0.169 0.000 2.970 256 V HA -0.085 4.033 4.120 -0.003 0.000 0.260 256 V C 1.819 177.804 176.094 -0.183 0.000 1.100 256 V CA 0.772 62.983 62.300 -0.149 0.000 1.122 256 V CB -0.169 31.573 31.823 -0.135 0.000 0.721 256 V HN 0.151 nan 8.190 nan 0.000 0.483 257 L N -0.193 120.873 121.223 -0.261 0.000 2.629 257 L HA 0.289 4.628 4.340 -0.003 0.000 0.230 257 L C 0.560 177.363 176.870 -0.112 0.000 1.151 257 L CA 0.425 55.085 54.840 -0.300 0.000 0.924 257 L CB 0.120 41.794 42.059 -0.641 0.000 1.137 257 L HN 0.265 nan 8.230 nan 0.000 0.457 258 D N -0.327 120.036 120.400 -0.062 0.000 3.007 258 D HA 0.030 4.669 4.640 -0.003 0.000 0.363 258 D C 0.476 176.778 176.300 0.003 0.000 1.474 258 D CA -0.101 53.904 54.000 0.009 0.000 0.767 258 D CB 0.441 41.253 40.800 0.019 0.000 1.227 258 D HN 0.043 nan 8.370 nan 0.000 0.471 259 T N -0.960 113.594 114.554 -0.000 0.000 2.860 259 T HA 0.505 4.853 4.350 -0.003 0.000 0.299 259 T C -1.919 172.798 174.700 0.028 0.000 1.045 259 T CA -1.062 61.040 62.100 0.003 0.000 1.071 259 T CB 1.057 69.921 68.868 -0.006 0.000 0.985 259 T HN -0.005 nan 8.240 nan 0.000 0.537 260 P HA 0.389 nan 4.420 nan 0.000 0.277 260 P C -0.987 176.348 177.300 0.058 0.000 1.240 260 P CA -0.706 62.417 63.100 0.038 0.000 0.798 260 P CB 0.627 32.346 31.700 0.031 0.000 0.979 261 A N 2.145 124.997 122.820 0.054 0.000 2.798 261 A HA 0.290 4.609 4.320 -0.003 0.000 0.316 261 A C 0.315 177.933 177.584 0.056 0.000 1.506 261 A CA -0.339 51.734 52.037 0.059 0.000 1.162 261 A CB -0.881 18.149 19.000 0.049 0.000 1.138 261 A HN 0.558 nan 8.150 nan 0.000 0.532 262 D N 0.340 120.788 120.400 0.080 0.000 2.513 262 D HA 0.312 4.950 4.640 -0.003 0.000 0.222 262 D C 0.918 177.273 176.300 0.092 0.000 1.210 262 D CA 0.530 54.586 54.000 0.094 0.000 0.825 262 D CB -0.024 40.850 40.800 0.124 0.000 1.037 262 D HN 0.900 nan 8.370 nan 0.000 0.506 263 G N -0.235 108.570 108.800 0.008 0.000 2.231 263 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.206 263 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.206 263 G C -0.303 174.318 174.900 -0.463 0.000 0.996 263 G CA -0.389 44.599 45.100 -0.187 0.000 0.645 263 G HN 0.542 nan 8.290 nan 0.000 0.498 264 H N -1.134 117.968 119.070 0.054 0.000 2.637 264 H HA 0.623 5.177 4.556 -0.003 0.000 0.363 264 H C -0.914 174.481 175.328 0.111 0.000 1.131 264 H CA -0.808 55.281 56.048 0.068 0.000 1.183 264 H CB 1.562 31.343 29.762 0.032 0.000 1.637 264 H HN 0.235 nan 8.280 nan 0.000 0.531 265 Y N 2.388 122.746 120.300 0.097 0.000 2.320 265 Y HA 0.439 4.987 4.550 -0.003 0.000 0.334 265 Y C -0.572 175.360 175.900 0.053 0.000 1.055 265 Y CA -0.980 57.149 58.100 0.049 0.000 1.143 265 Y CB 0.674 39.145 38.460 0.018 0.000 1.193 265 Y HN 0.559 nan 8.280 nan 0.000 0.477 266 R N 7.467 127.663 120.500 -0.507 0.000 2.337 266 R HA 0.259 4.598 4.340 -0.003 0.000 0.319 266 R C 0.881 176.647 176.300 -0.890 0.000 0.954 266 R CA -0.509 55.271 56.100 -0.532 0.000 0.840 266 R CB 1.431 31.599 30.300 -0.220 0.000 1.164 266 R HN 0.964 nan 8.270 nan 0.000 0.472 267 M N 2.096 121.096 119.600 -1.001 0.000 2.254 267 M HA 0.044 4.522 4.480 -0.003 0.000 0.265 267 M C -0.664 175.269 176.300 -0.611 0.000 1.066 267 M CA 1.647 56.408 55.300 -0.897 0.000 1.123 267 M CB 0.511 32.607 32.600 -0.840 0.000 1.388 267 M HN 0.428 nan 8.290 nan 0.000 0.425 268 Y N -0.546 119.647 120.300 -0.180 0.000 2.409 268 Y HA 0.577 5.126 4.550 -0.003 0.000 0.343 268 Y C -0.592 175.243 175.900 -0.109 0.000 0.973 268 Y CA -1.295 56.742 58.100 -0.105 0.000 1.064 268 Y CB 1.968 40.395 38.460 -0.054 0.000 1.207 268 Y HN -0.069 nan 8.280 nan 0.000 0.452 269 S N 1.799 117.529 115.700 0.050 0.000 2.649 269 S HA 0.609 5.077 4.470 -0.003 0.000 0.274 269 S C 0.069 174.645 174.600 -0.040 0.000 1.176 269 S CA 0.088 58.281 58.200 -0.013 0.000 0.988 269 S CB 0.414 63.584 63.200 -0.050 0.000 1.071 269 S HN 1.423 nan 8.310 nan 0.000 0.478 270 G N 3.437 112.212 108.800 -0.042 0.000 2.582 270 G HA2 0.278 4.236 3.960 -0.003 0.000 0.288 270 G HA3 0.278 4.236 3.960 -0.003 0.000 0.288 270 G C 0.837 175.684 174.900 -0.088 0.000 1.247 270 G CA 0.361 45.421 45.100 -0.067 0.000 0.972 270 G HN 2.470 nan 8.290 nan 0.000 0.557 271 G N -3.570 105.151 108.800 -0.132 0.000 2.663 271 G HA2 0.379 4.337 3.960 -0.003 0.000 0.686 271 G HA3 0.379 4.337 3.960 -0.003 0.000 0.686 271 G C -0.114 174.678 174.900 -0.179 0.000 1.246 271 G CA 0.370 45.361 45.100 -0.181 0.000 0.795 271 G HN 1.987 nan 8.290 nan 0.000 0.627 272 T N 1.986 116.369 114.554 -0.285 0.000 2.853 272 T HA 0.476 4.824 4.350 -0.003 0.000 0.298 272 T C 1.411 176.048 174.700 -0.105 0.000 0.978 272 T CA 0.903 62.860 62.100 -0.238 0.000 1.152 272 T CB 0.421 69.020 68.868 -0.448 0.000 0.914 272 T HN 1.412 nan 8.240 nan 0.000 0.539 273 T N 1.959 116.459 114.554 -0.090 0.000 2.828 273 T HA 0.172 4.521 4.350 -0.003 0.000 0.290 273 T C 1.378 175.996 174.700 -0.137 0.000 1.019 273 T CA -0.732 61.317 62.100 -0.085 0.000 1.031 273 T CB 0.848 69.669 68.868 -0.078 0.000 1.001 273 T HN 0.598 nan 8.240 nan 0.000 0.531 274 Q N -0.081 119.608 119.800 -0.185 0.000 2.124 274 Q HA -0.196 4.142 4.340 -0.003 0.000 0.202 274 Q C 2.355 178.215 176.000 -0.232 0.000 0.977 274 Q CA 1.530 57.121 55.803 -0.352 0.000 0.850 274 Q CB -0.250 28.363 28.738 -0.209 0.000 0.901 274 Q HN 0.781 nan 8.270 nan 0.000 0.429 275 Q N 1.519 121.238 119.800 -0.135 0.000 2.030 275 Q HA -0.220 4.119 4.340 -0.003 0.000 0.204 275 Q C 1.520 177.438 176.000 -0.137 0.000 0.986 275 Q CA 1.901 57.636 55.803 -0.114 0.000 0.843 275 Q CB -0.077 28.614 28.738 -0.078 0.000 0.904 275 Q HN 0.390 nan 8.270 nan 0.000 0.420 276 E N -0.833 119.295 120.200 -0.120 0.000 2.118 276 E HA -0.226 4.122 4.350 -0.003 0.000 0.195 276 E C 1.831 178.354 176.600 -0.129 0.000 0.992 276 E CA 1.444 57.780 56.400 -0.108 0.000 0.804 276 E CB -0.163 29.491 29.700 -0.077 0.000 0.741 276 E HN 0.340 nan 8.360 nan 0.000 0.458 277 M N 0.836 120.345 119.600 -0.151 0.000 2.200 277 M HA -0.081 4.397 4.480 -0.003 0.000 0.265 277 M C 1.682 177.864 176.300 -0.196 0.000 1.066 277 M CA 1.606 56.827 55.300 -0.132 0.000 1.127 277 M CB 0.209 32.672 32.600 -0.229 0.000 1.379 277 M HN -0.190 nan 8.290 nan 0.000 0.420 278 K N -0.036 120.227 120.400 -0.228 0.000 2.148 278 K HA -0.167 4.152 4.320 -0.003 0.000 0.204 278 K C 1.640 177.913 176.600 -0.545 0.000 1.050 278 K CA 1.661 57.771 56.287 -0.294 0.000 0.942 278 K CB -0.177 32.210 32.500 -0.188 0.000 0.724 278 K HN 0.627 nan 8.250 nan 0.000 0.446 279 E N 0.194 120.155 120.200 -0.398 0.000 2.474 279 E HA 0.070 4.418 4.350 -0.003 0.000 0.194 279 E C 1.709 178.091 176.600 -0.364 0.000 1.041 279 E CA 0.448 56.628 56.400 -0.366 0.000 0.874 279 E CB 0.129 29.714 29.700 -0.192 0.000 0.914 279 E HN 0.146 nan 8.360 nan 0.000 0.498 280 A N 2.760 125.311 122.820 -0.448 0.000 1.940 280 A HA -0.168 4.150 4.320 -0.003 0.000 0.221 280 A C -0.127 176.979 177.584 -0.797 0.000 1.190 280 A CA 1.657 53.347 52.037 -0.578 0.000 0.647 280 A CB -1.508 17.071 19.000 -0.701 0.000 0.821 280 A HN 0.324 nan 8.150 nan 0.000 0.457 281 P HA -0.056 nan 4.420 nan 0.000 0.222 281 P C 0.237 177.447 177.300 -0.149 0.000 1.147 281 P CA 1.181 63.893 63.100 -0.646 0.000 0.790 281 P CB -0.070 31.359 31.700 -0.451 0.000 0.780 282 D N -1.057 119.288 120.400 -0.092 0.000 2.340 282 D HA 0.114 4.752 4.640 -0.003 0.000 0.220 282 D C 1.029 177.320 176.300 -0.016 0.000 1.039 282 D CA 0.172 54.173 54.000 0.003 0.000 0.866 282 D CB -0.310 40.513 40.800 0.039 0.000 0.913 282 D HN 0.080 nan 8.370 nan 0.000 0.523 283 A N 0.235 123.027 122.820 -0.046 0.000 2.366 283 A HA 0.180 4.499 4.320 -0.003 0.000 0.250 283 A C 1.627 179.226 177.584 0.026 0.000 1.099 283 A CA -0.336 51.696 52.037 -0.009 0.000 0.794 283 A CB 0.275 19.274 19.000 -0.003 0.000 1.056 283 A HN 0.029 nan 8.150 nan 0.000 0.499 284 I N -0.679 119.909 120.570 0.029 0.000 2.127 284 I HA -0.114 4.054 4.170 -0.003 0.000 0.241 284 I C 0.846 176.999 176.117 0.059 0.000 1.075 284 I CA 1.863 63.186 61.300 0.038 0.000 1.334 284 I CB -0.135 37.882 38.000 0.028 0.000 1.040 284 I HN 0.742 nan 8.210 nan 0.000 0.405 285 D N -1.788 118.652 120.400 0.068 0.000 2.665 285 D HA 0.310 4.949 4.640 -0.003 0.000 0.287 285 D C -1.274 175.099 176.300 0.122 0.000 1.266 285 D CA -0.373 53.685 54.000 0.096 0.000 0.830 285 D CB 1.841 42.680 40.800 0.065 0.000 1.356 285 D HN -0.249 nan 8.370 nan 0.000 0.437 286 T N 1.175 115.821 114.554 0.154 0.000 2.809 286 T HA 0.518 4.866 4.350 -0.003 0.000 0.284 286 T C -0.535 174.219 174.700 0.090 0.000 0.992 286 T CA -0.520 61.686 62.100 0.176 0.000 0.957 286 T CB 0.536 69.600 68.868 0.327 0.000 0.942 286 T HN 0.159 nan 8.240 nan 0.000 0.439 287 L N 4.243 125.496 121.223 0.050 0.000 2.264 287 L HA 0.502 4.840 4.340 -0.003 0.000 0.289 287 L C -0.275 176.574 176.870 -0.035 0.000 1.044 287 L CA -0.832 54.004 54.840 -0.006 0.000 0.807 287 L CB 0.915 42.957 42.059 -0.028 0.000 1.192 287 L HN 0.427 nan 8.230 nan 0.000 0.425 288 L N 5.362 126.546 121.223 -0.065 0.000 2.270 288 L HA 0.250 4.588 4.340 -0.003 0.000 0.286 288 L C 0.963 177.753 176.870 -0.133 0.000 1.059 288 L CA -0.226 54.554 54.840 -0.099 0.000 0.839 288 L CB 0.913 42.914 42.059 -0.097 0.000 1.221 288 L HN 0.687 nan 8.230 nan 0.000 0.431 289 L N 2.329 123.458 121.223 -0.155 0.000 2.492 289 L HA 0.059 4.397 4.340 -0.003 0.000 0.223 289 L C 0.670 177.390 176.870 -0.250 0.000 1.132 289 L CA 0.700 55.390 54.840 -0.251 0.000 0.850 289 L CB -0.087 41.784 42.059 -0.313 0.000 0.966 289 L HN 0.673 nan 8.230 nan 0.000 0.454 290 Q N 0.342 120.060 119.800 -0.137 0.000 2.932 290 Q HA 0.188 4.526 4.340 -0.003 0.000 0.248 290 Q C -1.751 174.235 176.000 -0.024 0.000 0.982 290 Q CA -1.515 54.264 55.803 -0.040 0.000 0.730 290 Q CB 1.745 30.496 28.738 0.021 0.000 1.249 290 Q HN -0.026 nan 8.270 nan 0.000 0.476 291 P HA -0.159 nan 4.420 nan 0.000 0.218 291 P C 0.478 177.668 177.300 -0.183 0.000 1.149 291 P CA 1.057 64.060 63.100 -0.161 0.000 0.817 291 P CB 0.193 31.733 31.700 -0.265 0.000 0.785 292 W N 1.408 122.736 121.300 0.046 0.000 2.467 292 W HA -0.046 4.613 4.660 -0.003 0.000 0.275 292 W C 2.581 179.113 176.519 0.022 0.000 1.239 292 W CA 1.068 58.458 57.345 0.074 0.000 1.266 292 W CB -0.643 28.913 29.460 0.161 0.000 1.112 292 W HN 0.169 nan 8.180 nan 0.000 0.576 293 Q N -0.383 119.518 119.800 0.169 0.000 2.352 293 Q HA 0.144 4.482 4.340 -0.003 0.000 0.212 293 Q C 0.824 176.860 176.000 0.060 0.000 0.888 293 Q CA 0.300 56.158 55.803 0.092 0.000 0.934 293 Q CB -0.394 28.369 28.738 0.041 0.000 1.093 293 Q HN 0.244 nan 8.270 nan 0.000 0.523 294 L N 2.286 123.519 121.223 0.017 0.000 2.796 294 L HA 0.214 4.552 4.340 -0.003 0.000 0.235 294 L C 0.929 177.801 176.870 0.003 0.000 1.344 294 L CA -0.227 54.618 54.840 0.008 0.000 1.245 294 L CB 0.024 42.048 42.059 -0.059 0.000 1.556 294 L HN 0.263 nan 8.230 nan 0.000 0.423 295 L N -0.288 120.953 121.223 0.030 0.000 2.007 295 L HA -0.096 4.243 4.340 -0.003 0.000 0.205 295 L C 2.349 179.232 176.870 0.021 0.000 1.073 295 L CA 1.244 56.092 54.840 0.015 0.000 0.744 295 L CB -0.308 41.774 42.059 0.037 0.000 0.898 295 L HN 0.423 nan 8.230 nan 0.000 0.435 296 K N -0.221 120.211 120.400 0.054 0.000 2.217 296 K HA -0.043 4.275 4.320 -0.003 0.000 0.202 296 K C 2.242 178.879 176.600 0.062 0.000 1.051 296 K CA 1.091 57.410 56.287 0.054 0.000 0.952 296 K CB -0.013 32.534 32.500 0.080 0.000 0.736 296 K HN 0.169 nan 8.250 nan 0.000 0.453 297 S N 1.478 117.239 115.700 0.100 0.000 2.383 297 S HA -0.137 4.331 4.470 -0.003 0.000 0.227 297 S C 1.853 176.444 174.600 -0.015 0.000 1.026 297 S CA 1.144 59.408 58.200 0.105 0.000 0.981 297 S CB -0.036 63.168 63.200 0.007 0.000 0.818 297 S HN 0.314 nan 8.310 nan 0.000 0.472 298 K N 1.441 121.824 120.400 -0.029 0.000 2.057 298 K HA -0.070 4.248 4.320 -0.003 0.000 0.206 298 K C 1.943 178.507 176.600 -0.060 0.000 1.050 298 K CA 1.128 57.384 56.287 -0.052 0.000 0.935 298 K CB -0.053 32.412 32.500 -0.058 0.000 0.715 298 K HN 0.190 nan 8.250 nan 0.000 0.439 299 K N 0.263 120.632 120.400 -0.051 0.000 2.057 299 K HA -0.105 4.214 4.320 -0.003 0.000 0.207 299 K C 2.027 178.559 176.600 -0.113 0.000 1.049 299 K CA 1.354 57.606 56.287 -0.058 0.000 0.931 299 K CB -0.070 32.410 32.500 -0.034 0.000 0.714 299 K HN -0.015 nan 8.250 nan 0.000 0.440 300 V N 1.131 120.942 119.914 -0.172 0.000 2.255 300 V HA -0.267 3.851 4.120 -0.003 0.000 0.247 300 V C 2.314 178.077 176.094 -0.552 0.000 1.051 300 V CA 1.719 63.784 62.300 -0.391 0.000 1.018 300 V CB -0.432 31.108 31.823 -0.471 0.000 0.641 300 V HN 0.091 nan 8.190 nan 0.000 0.445 301 V N -0.696 118.982 119.914 -0.394 0.000 2.287 301 V HA -0.333 3.786 4.120 -0.003 0.000 0.248 301 V C 2.406 178.504 176.094 0.006 0.000 1.053 301 V CA 2.278 64.476 62.300 -0.170 0.000 1.027 301 V CB -0.668 31.153 31.823 -0.004 0.000 0.646 301 V HN 0.579 nan 8.190 nan 0.000 0.447 302 Q N -0.742 119.042 119.800 -0.026 0.000 2.062 302 Q HA -0.149 4.189 4.340 -0.003 0.000 0.196 302 Q C 2.312 178.325 176.000 0.022 0.000 0.967 302 Q CA 1.588 57.400 55.803 0.015 0.000 0.832 302 Q CB -0.006 28.730 28.738 -0.004 0.000 0.899 302 Q HN 0.710 nan 8.270 nan 0.000 0.442 303 E N -0.198 119.993 120.200 -0.016 0.000 2.102 303 E HA -0.016 4.333 4.350 -0.003 0.000 0.190 303 E C 1.964 178.581 176.600 0.028 0.000 0.971 303 E CA 0.576 56.979 56.400 0.004 0.000 0.821 303 E CB 0.151 29.844 29.700 -0.011 0.000 0.777 303 E HN 0.268 nan 8.360 nan 0.000 0.460 304 M N -0.408 119.183 119.600 -0.015 0.000 2.160 304 M HA -0.051 4.428 4.480 -0.003 0.000 0.264 304 M C 1.358 177.834 176.300 0.292 0.000 1.073 304 M CA 1.137 56.479 55.300 0.071 0.000 1.142 304 M CB 0.045 32.613 32.600 -0.054 0.000 1.358 304 M HN 0.177 nan 8.290 nan 0.000 0.422 305 W N 0.682 122.034 121.300 0.086 0.000 3.197 305 W HA 0.205 4.863 4.660 -0.003 0.000 0.274 305 W C 0.324 176.888 176.519 0.074 0.000 1.297 305 W CA -0.354 57.048 57.345 0.095 0.000 1.662 305 W CB -1.058 28.468 29.460 0.110 0.000 1.106 305 W HN 0.367 nan 8.180 nan 0.000 0.663 306 N N 0.992 119.833 118.700 0.235 0.000 2.721 306 N HA -0.217 4.521 4.740 -0.003 0.000 0.249 306 N C -0.156 175.442 175.510 0.146 0.000 1.072 306 N CA 1.078 54.219 53.050 0.151 0.000 0.710 306 N CB -1.683 36.878 38.487 0.124 0.000 0.993 306 N HN 0.384 nan 8.380 nan 0.000 0.547 307 Q N -0.725 119.180 119.800 0.175 0.000 2.215 307 Q HA 0.333 4.672 4.340 -0.003 0.000 0.256 307 Q C -1.530 174.529 176.000 0.098 0.000 0.972 307 Q CA -1.819 54.075 55.803 0.151 0.000 0.889 307 Q CB 1.146 30.015 28.738 0.219 0.000 1.281 307 Q HN -0.079 nan 8.270 nan 0.000 0.456 308 P HA -0.151 nan 4.420 nan 0.000 0.218 308 P C -0.274 177.044 177.300 0.031 0.000 1.148 308 P CA 1.430 64.555 63.100 0.042 0.000 0.822 308 P CB 0.110 31.829 31.700 0.032 0.000 0.784 309 A N -1.479 121.368 122.820 0.043 0.000 2.667 309 A HA -0.175 4.143 4.320 -0.003 0.000 0.298 309 A C 0.457 178.037 177.584 -0.008 0.000 1.483 309 A CA 0.726 52.774 52.037 0.018 0.000 0.738 309 A CB -2.779 16.220 19.000 -0.002 0.000 1.067 309 A HN 0.252 nan 8.150 nan 0.000 0.451 310 T N 1.207 115.759 114.554 -0.003 0.000 2.923 310 T HA 0.189 4.537 4.350 -0.003 0.000 0.304 310 T C 0.421 175.095 174.700 -0.043 0.000 1.044 310 T CA 0.667 62.755 62.100 -0.020 0.000 1.141 310 T CB 0.346 69.205 68.868 -0.015 0.000 1.023 310 T HN 0.587 nan 8.240 nan 0.000 0.533 311 E N 1.397 121.565 120.200 -0.053 0.000 2.316 311 E HA 0.402 4.751 4.350 -0.003 0.000 0.275 311 E C -0.085 176.466 176.600 -0.081 0.000 1.029 311 E CA -0.522 55.831 56.400 -0.078 0.000 0.871 311 E CB 0.761 30.412 29.700 -0.082 0.000 1.022 311 E HN 0.506 nan 8.360 nan 0.000 0.418 312 V N -0.387 119.467 119.914 -0.101 0.000 2.925 312 V HA 0.809 4.927 4.120 -0.003 0.000 0.311 312 V C -0.277 175.740 176.094 -0.128 0.000 1.104 312 V CA -1.101 61.133 62.300 -0.110 0.000 0.954 312 V CB 1.564 33.314 31.823 -0.122 0.000 1.022 312 V HN 0.708 nan 8.190 nan 0.000 0.427 313 A N 3.812 126.559 122.820 -0.122 0.000 2.287 313 A HA 0.744 5.062 4.320 -0.003 0.000 0.273 313 A C 0.167 177.631 177.584 -0.201 0.000 1.091 313 A CA -0.630 51.340 52.037 -0.111 0.000 0.817 313 A CB 0.527 19.482 19.000 -0.075 0.000 1.069 313 A HN 1.471 nan 8.150 nan 0.000 0.492 314 I N 1.456 121.902 120.570 -0.206 0.000 2.683 314 I HA 0.151 4.319 4.170 -0.003 0.000 0.286 314 I C -1.697 174.117 176.117 -0.505 0.000 1.175 314 I CA -1.751 59.294 61.300 -0.425 0.000 1.429 314 I CB 1.228 39.066 38.000 -0.272 0.000 1.371 314 I HN 0.319 nan 8.210 nan 0.000 0.569 315 P HA 0.146 nan 4.420 nan 0.000 0.218 315 P C -0.673 176.333 177.300 -0.490 0.000 1.793 315 P CA 0.160 62.933 63.100 -0.545 0.000 0.941 315 P CB -0.200 31.190 31.700 -0.516 0.000 1.919 316 L N 1.161 122.152 121.223 -0.387 0.000 2.295 316 L HA 0.685 5.024 4.340 -0.003 0.000 0.281 316 L C 0.292 176.942 176.870 -0.367 0.000 1.018 316 L CA 0.359 55.053 54.840 -0.243 0.000 0.841 316 L CB 0.456 42.468 42.059 -0.079 0.000 1.218 316 L HN 0.458 nan 8.230 nan 0.000 0.424 317 G N 2.642 111.050 108.800 -0.654 0.000 2.462 317 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.685 317 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.685 317 G C -0.316 174.242 174.900 -0.571 0.000 1.295 317 G CA -0.234 44.106 45.100 -1.268 0.000 0.941 317 G HN 0.628 nan 8.290 nan 0.000 0.554 318 L N 0.641 121.642 121.223 -0.371 0.000 1.961 318 L HA 0.320 4.659 4.340 -0.003 0.000 0.210 318 L C 3.199 180.089 176.870 0.033 0.000 1.072 318 L CA 3.668 58.513 54.840 0.009 0.000 0.749 318 L CB -1.088 41.039 42.059 0.115 0.000 0.889 318 L HN 1.640 nan 8.230 nan 0.000 0.432 319 A N -0.794 122.035 122.820 0.014 0.000 1.930 319 A HA -0.004 4.314 4.320 -0.003 0.000 0.217 319 A C 2.337 179.898 177.584 -0.037 0.000 1.175 319 A CA 1.637 53.682 52.037 0.013 0.000 0.627 319 A CB -1.067 17.949 19.000 0.027 0.000 0.815 319 A HN 0.595 nan 8.150 nan 0.000 0.443 320 A N -1.258 121.506 122.820 -0.093 0.000 2.016 320 A HA 0.062 4.380 4.320 -0.003 0.000 0.217 320 A C 2.200 179.673 177.584 -0.186 0.000 1.162 320 A CA 1.850 53.804 52.037 -0.137 0.000 0.662 320 A CB -0.834 18.063 19.000 -0.172 0.000 0.812 320 A HN 0.402 nan 8.150 nan 0.000 0.450 321 T N 0.460 114.882 114.554 -0.221 0.000 2.737 321 T HA -0.112 4.236 4.350 -0.003 0.000 0.265 321 T C 1.466 176.041 174.700 -0.208 0.000 1.038 321 T CA 1.417 63.319 62.100 -0.331 0.000 1.144 321 T CB -0.391 68.093 68.868 -0.641 0.000 0.866 321 T HN 0.430 nan 8.240 nan 0.000 0.434 322 D N 1.380 121.760 120.400 -0.034 0.000 2.133 322 D HA -0.123 4.515 4.640 -0.003 0.000 0.192 322 D C 2.172 178.461 176.300 -0.020 0.000 1.001 322 D CA 1.258 55.284 54.000 0.043 0.000 0.844 322 D CB -0.297 40.549 40.800 0.076 0.000 0.944 322 D HN 0.533 nan 8.370 nan 0.000 0.447 323 E N -0.182 119.990 120.200 -0.048 0.000 2.110 323 E HA -0.150 4.198 4.350 -0.003 0.000 0.193 323 E C 2.099 178.654 176.600 -0.075 0.000 0.988 323 E CA 0.315 56.682 56.400 -0.056 0.000 0.804 323 E CB -0.094 29.569 29.700 -0.062 0.000 0.745 323 E HN 0.132 nan 8.360 nan 0.000 0.458 324 L N 0.778 121.933 121.223 -0.114 0.000 2.056 324 L HA -0.141 4.197 4.340 -0.003 0.000 0.207 324 L C 1.942 178.756 176.870 -0.092 0.000 1.078 324 L CA 1.527 56.293 54.840 -0.124 0.000 0.749 324 L CB -0.173 41.778 42.059 -0.179 0.000 0.901 324 L HN 0.109 nan 8.230 nan 0.000 0.433 325 L N -1.371 119.799 121.223 -0.089 0.000 2.093 325 L HA -0.184 4.154 4.340 -0.003 0.000 0.208 325 L C 2.539 179.394 176.870 -0.026 0.000 1.085 325 L CA 1.425 56.233 54.840 -0.053 0.000 0.755 325 L CB -0.479 41.561 42.059 -0.031 0.000 0.904 325 L HN 0.332 nan 8.230 nan 0.000 0.435 326 M N -1.064 118.523 119.600 -0.021 0.000 2.229 326 M HA -0.142 4.337 4.480 -0.003 0.000 0.264 326 M C 2.212 178.501 176.300 -0.018 0.000 1.063 326 M CA 1.559 56.852 55.300 -0.013 0.000 1.114 326 M CB -0.523 32.071 32.600 -0.010 0.000 1.387 326 M HN 0.182 nan 8.290 nan 0.000 0.420 327 T N 0.430 114.966 114.554 -0.030 0.000 2.777 327 T HA -0.078 4.270 4.350 -0.003 0.000 0.266 327 T C 1.880 176.566 174.700 -0.023 0.000 1.040 327 T CA 1.157 63.239 62.100 -0.029 0.000 1.141 327 T CB -0.163 68.680 68.868 -0.042 0.000 0.868 327 T HN 0.134 nan 8.240 nan 0.000 0.444 328 V N 1.127 121.025 119.914 -0.027 0.000 2.358 328 V HA -0.135 3.984 4.120 -0.003 0.000 0.246 328 V C 2.683 178.771 176.094 -0.010 0.000 1.047 328 V CA 1.849 64.138 62.300 -0.019 0.000 1.035 328 V CB -0.700 31.109 31.823 -0.024 0.000 0.658 328 V HN 0.477 nan 8.190 nan 0.000 0.452 329 S N -0.375 115.319 115.700 -0.009 0.000 2.368 329 S HA -0.258 4.210 4.470 -0.003 0.000 0.225 329 S C 2.279 176.877 174.600 -0.002 0.000 1.030 329 S CA 2.254 60.452 58.200 -0.003 0.000 0.999 329 S CB -0.236 62.964 63.200 -0.001 0.000 0.844 329 S HN 0.696 nan 8.310 nan 0.000 0.459 330 Q N 0.730 120.527 119.800 -0.004 0.000 2.084 330 Q HA 0.080 4.418 4.340 -0.003 0.000 0.202 330 Q C 2.256 178.256 176.000 -0.001 0.000 0.978 330 Q CA 1.799 57.600 55.803 -0.003 0.000 0.844 330 Q CB -1.086 27.649 28.738 -0.005 0.000 0.898 330 Q HN 0.761 nan 8.270 nan 0.000 0.426 331 L N 0.949 122.171 121.223 -0.001 0.000 2.179 331 L HA -0.064 4.274 4.340 -0.003 0.000 0.208 331 L C 2.786 179.659 176.870 0.005 0.000 1.096 331 L CA 1.498 56.340 54.840 0.004 0.000 0.779 331 L CB -0.008 42.055 42.059 0.005 0.000 0.922 331 L HN 0.601 nan 8.230 nan 0.000 0.443 332 S N -1.195 114.507 115.700 0.003 0.000 2.486 332 S HA 0.149 4.617 4.470 -0.003 0.000 0.220 332 S C 1.664 176.266 174.600 0.004 0.000 1.011 332 S CA 0.412 58.614 58.200 0.004 0.000 0.921 332 S CB 0.476 63.678 63.200 0.003 0.000 0.785 332 S HN 0.452 nan 8.310 nan 0.000 0.517 333 G N 1.202 110.004 108.800 0.003 0.000 2.168 333 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.263 333 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.263 333 G C -0.056 174.846 174.900 0.003 0.000 0.977 333 G CA 0.525 45.627 45.100 0.003 0.000 0.659 333 G HN 0.602 nan 8.290 nan 0.000 0.533 334 K N 1.092 121.493 120.400 0.003 0.000 2.098 334 K HA 0.518 4.836 4.320 -0.003 0.000 0.258 334 K C -2.141 174.462 176.600 0.004 0.000 0.973 334 K CA -1.846 54.443 56.287 0.003 0.000 0.898 334 K CB 1.812 34.314 32.500 0.003 0.000 1.057 334 K HN 0.066 nan 8.250 nan 0.000 0.447 335 P HA 0.147 nan 4.420 nan 0.000 0.276 335 P C -0.411 176.895 177.300 0.010 0.000 1.244 335 P CA -0.232 62.872 63.100 0.007 0.000 0.801 335 P CB 0.583 32.286 31.700 0.006 0.000 1.006 336 I N 1.074 121.652 120.570 0.013 0.000 2.533 336 I HA 0.105 4.274 4.170 -0.003 0.000 0.284 336 I C 1.215 177.345 176.117 0.023 0.000 1.109 336 I CA -0.259 61.054 61.300 0.022 0.000 1.412 336 I CB 0.410 38.429 38.000 0.032 0.000 1.396 336 I HN 0.376 nan 8.210 nan 0.000 0.543 337 A N 5.016 127.851 122.820 0.025 0.000 2.498 337 A HA 0.010 4.328 4.320 -0.003 0.000 0.239 337 A C 0.993 178.592 177.584 0.025 0.000 1.068 337 A CA -0.267 51.784 52.037 0.023 0.000 0.766 337 A CB 0.112 19.127 19.000 0.025 0.000 1.003 337 A HN 0.803 nan 8.150 nan 0.000 0.497 338 D N 2.032 122.442 120.400 0.016 0.000 2.123 338 D HA -0.126 4.512 4.640 -0.003 0.000 0.196 338 D C 2.192 178.499 176.300 0.012 0.000 0.992 338 D CA 2.062 56.068 54.000 0.010 0.000 0.833 338 D CB -0.261 40.542 40.800 0.005 0.000 0.954 338 D HN 0.679 nan 8.370 nan 0.000 0.455 339 A N 0.087 122.918 122.820 0.017 0.000 2.019 339 A HA -0.104 4.215 4.320 -0.003 0.000 0.219 339 A C 2.307 179.914 177.584 0.037 0.000 1.164 339 A CA 0.798 52.848 52.037 0.020 0.000 0.644 339 A CB -0.570 18.444 19.000 0.022 0.000 0.805 339 A HN 0.229 nan 8.150 nan 0.000 0.449 340 L N -1.100 120.159 121.223 0.059 0.000 2.072 340 L HA -0.113 4.225 4.340 -0.003 0.000 0.205 340 L C 2.787 179.701 176.870 0.073 0.000 1.079 340 L CA 1.617 56.532 54.840 0.123 0.000 0.752 340 L CB -0.713 41.438 42.059 0.154 0.000 0.906 340 L HN 0.331 nan 8.230 nan 0.000 0.436 341 T N 0.384 114.952 114.554 0.024 0.000 2.684 341 T HA -0.239 4.110 4.350 -0.003 0.000 0.267 341 T C 1.812 176.463 174.700 -0.081 0.000 1.036 341 T CA 1.530 63.608 62.100 -0.037 0.000 1.148 341 T CB -0.340 68.518 68.868 -0.017 0.000 0.863 341 T HN 0.109 nan 8.240 nan 0.000 0.436 342 L N 1.417 122.612 121.223 -0.047 0.000 2.042 342 L HA -0.061 4.277 4.340 -0.003 0.000 0.210 342 L C 2.418 179.240 176.870 -0.080 0.000 1.076 342 L CA 1.920 56.729 54.840 -0.052 0.000 0.749 342 L CB -0.743 41.303 42.059 -0.022 0.000 0.893 342 L HN 0.306 nan 8.230 nan 0.000 0.432 343 E N -0.705 119.453 120.200 -0.070 0.000 2.072 343 E HA -0.278 4.070 4.350 -0.003 0.000 0.191 343 E C 2.423 178.860 176.600 -0.272 0.000 0.985 343 E CA 0.954 57.309 56.400 -0.075 0.000 0.801 343 E CB -0.178 29.559 29.700 0.062 0.000 0.750 343 E HN 0.485 nan 8.360 nan 0.000 0.452 344 R N -0.138 120.011 120.500 -0.584 0.000 2.083 344 R HA -0.121 4.217 4.340 -0.003 0.000 0.237 344 R C 2.315 178.362 176.300 -0.421 0.000 1.137 344 R CA 1.707 57.210 56.100 -0.995 0.000 0.951 344 R CB -0.576 29.131 30.300 -0.987 0.000 0.851 344 R HN 0.246 nan 8.270 nan 0.000 0.434 345 G N 0.146 108.797 108.800 -0.249 0.000 2.443 345 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.219 345 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.219 345 G C 1.414 176.256 174.900 -0.096 0.000 1.131 345 G CA 0.209 45.226 45.100 -0.137 0.000 0.775 345 G HN 0.321 nan 8.290 nan 0.000 0.547 346 R N -0.765 119.680 120.500 -0.093 0.000 2.115 346 R HA 0.087 4.426 4.340 -0.003 0.000 0.226 346 R C 2.367 178.646 176.300 -0.035 0.000 1.100 346 R CA 0.725 56.796 56.100 -0.049 0.000 0.980 346 R CB -0.347 29.932 30.300 -0.035 0.000 0.875 346 R HN 0.369 nan 8.270 nan 0.000 0.445 347 L N 0.642 121.826 121.223 -0.065 0.000 2.027 347 L HA -0.123 4.215 4.340 -0.003 0.000 0.206 347 L C 1.984 178.858 176.870 0.006 0.000 1.074 347 L CA 1.614 56.445 54.840 -0.014 0.000 0.745 347 L CB -0.420 41.623 42.059 -0.026 0.000 0.898 347 L HN -0.118 nan 8.230 nan 0.000 0.433 348 V N 0.177 120.071 119.914 -0.035 0.000 2.332 348 V HA -0.347 3.771 4.120 -0.003 0.000 0.248 348 V C 2.363 178.460 176.094 0.006 0.000 1.055 348 V CA 2.135 64.429 62.300 -0.011 0.000 1.038 348 V CB -0.838 30.962 31.823 -0.038 0.000 0.651 348 V HN 0.624 nan 8.190 nan 0.000 0.450 349 D N -0.608 119.790 120.400 -0.004 0.000 2.117 349 D HA -0.214 4.424 4.640 -0.003 0.000 0.197 349 D C 2.202 178.522 176.300 0.033 0.000 0.987 349 D CA 1.620 55.627 54.000 0.011 0.000 0.829 349 D CB -0.122 40.678 40.800 0.001 0.000 0.961 349 D HN 0.385 nan 8.370 nan 0.000 0.460 350 M N -0.677 118.945 119.600 0.036 0.000 2.108 350 M HA -0.162 4.317 4.480 -0.003 0.000 0.261 350 M C 2.286 178.629 176.300 0.072 0.000 1.066 350 M CA 1.318 56.650 55.300 0.053 0.000 1.107 350 M CB -0.255 32.378 32.600 0.054 0.000 1.356 350 M HN 0.176 nan 8.290 nan 0.000 0.406 351 M N -0.046 119.599 119.600 0.075 0.000 2.132 351 M HA -0.146 4.332 4.480 -0.003 0.000 0.263 351 M C 2.110 178.475 176.300 0.108 0.000 1.065 351 M CA 1.446 56.795 55.300 0.083 0.000 1.122 351 M CB -0.414 32.233 32.600 0.078 0.000 1.365 351 M HN 0.249 nan 8.290 nan 0.000 0.411 352 L N -0.036 121.238 121.223 0.086 0.000 1.989 352 L HA -0.265 4.073 4.340 -0.003 0.000 0.211 352 L C 2.035 179.036 176.870 0.220 0.000 1.071 352 L CA 1.191 56.108 54.840 0.127 0.000 0.749 352 L CB -1.060 41.029 42.059 0.050 0.000 0.890 352 L HN 0.276 nan 8.230 nan 0.000 0.431 353 D N -0.281 120.194 120.400 0.126 0.000 2.158 353 D HA -0.149 4.490 4.640 -0.003 0.000 0.197 353 D C 2.028 178.388 176.300 0.100 0.000 0.995 353 D CA 1.402 55.462 54.000 0.100 0.000 0.846 353 D CB -0.062 40.782 40.800 0.073 0.000 0.941 353 D HN 0.174 nan 8.370 nan 0.000 0.456 354 S N -0.441 115.330 115.700 0.119 0.000 2.557 354 S HA -0.023 4.445 4.470 -0.003 0.000 0.223 354 S C 1.484 176.147 174.600 0.105 0.000 0.969 354 S CA -0.465 57.818 58.200 0.139 0.000 0.927 354 S CB -0.015 63.259 63.200 0.125 0.000 0.806 354 S HN 0.474 nan 8.310 nan 0.000 0.489 355 H N 1.598 120.693 119.070 0.042 0.000 2.387 355 H HA -0.083 4.472 4.556 -0.003 0.000 0.299 355 H C 2.034 177.367 175.328 0.007 0.000 1.090 355 H CA 1.884 57.946 56.048 0.022 0.000 1.332 355 H CB -1.084 28.676 29.762 -0.003 0.000 1.386 355 H HN 0.462 nan 8.280 nan 0.000 0.516 356 T N -1.991 112.134 114.554 -0.715 0.000 2.821 356 T HA -0.175 4.173 4.350 -0.003 0.000 0.267 356 T C 1.890 176.374 174.700 -0.361 0.000 1.046 356 T CA 1.102 62.840 62.100 -0.604 0.000 1.139 356 T CB -0.930 67.480 68.868 -0.765 0.000 0.871 356 T HN 0.541 nan 8.240 nan 0.000 0.454 357 W N 0.906 122.159 121.300 -0.078 0.000 2.519 357 W HA 0.371 5.030 4.660 -0.003 0.000 0.266 357 W C 2.060 178.600 176.519 0.035 0.000 1.253 357 W CA -0.331 57.007 57.345 -0.011 0.000 1.274 357 W CB -0.137 29.311 29.460 -0.021 0.000 1.114 357 W HN 0.219 nan 8.180 nan 0.000 0.596 358 L N -1.392 119.968 121.223 0.229 0.000 2.354 358 L HA 0.085 4.423 4.340 -0.003 0.000 0.212 358 L C 0.704 177.675 176.870 0.167 0.000 1.091 358 L CA -0.053 54.903 54.840 0.193 0.000 0.828 358 L CB -0.691 41.435 42.059 0.112 0.000 0.973 358 L HN -0.129 nan 8.230 nan 0.000 0.461 359 H N 0.531 119.641 119.070 0.067 0.000 3.107 359 H HA 0.202 4.756 4.556 -0.003 0.000 0.301 359 H C 1.153 176.536 175.328 0.091 0.000 0.981 359 H CA 0.904 56.987 56.048 0.058 0.000 1.443 359 H CB 0.325 30.136 29.762 0.081 0.000 1.479 359 H HN 0.292 nan 8.280 nan 0.000 0.564 360 G N 3.882 112.559 108.800 -0.206 0.000 2.176 360 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.253 360 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.253 360 G C 0.135 175.060 174.900 0.042 0.000 0.979 360 G CA -0.006 45.076 45.100 -0.030 0.000 0.641 360 G HN 0.574 nan 8.290 nan 0.000 0.530 361 K N 0.924 121.366 120.400 0.069 0.000 2.326 361 K HA 0.344 4.662 4.320 -0.003 0.000 0.275 361 K C 0.498 177.079 176.600 -0.031 0.000 1.018 361 K CA 0.078 56.373 56.287 0.014 0.000 0.962 361 K CB 0.852 33.378 32.500 0.043 0.000 0.953 361 K HN 0.373 nan 8.250 nan 0.000 0.475 362 K N 2.718 123.021 120.400 -0.163 0.000 2.213 362 K HA 0.370 4.688 4.320 -0.003 0.000 0.270 362 K C -0.623 175.815 176.600 -0.269 0.000 1.002 362 K CA -0.408 55.824 56.287 -0.093 0.000 0.868 362 K CB 0.743 33.215 32.500 -0.047 0.000 1.093 362 K HN 0.259 nan 8.250 nan 0.000 0.454 363 F N 0.213 120.236 119.950 0.121 0.000 2.532 363 F HA 0.437 4.962 4.527 -0.003 0.000 0.321 363 F C 0.839 176.737 175.800 0.163 0.000 1.089 363 F CA -0.797 57.297 58.000 0.157 0.000 0.926 363 F CB 2.081 41.158 39.000 0.128 0.000 1.168 363 F HN 0.529 nan 8.300 nan 0.000 0.459 364 G N 2.463 111.499 108.800 0.393 0.000 2.371 364 G HA2 0.711 4.669 3.960 -0.003 0.000 0.326 364 G HA3 0.711 4.669 3.960 -0.003 0.000 0.326 364 G C -1.509 173.744 174.900 0.588 0.000 1.127 364 G CA -0.720 44.642 45.100 0.437 0.000 0.885 364 G HN 0.746 nan 8.290 nan 0.000 0.477 365 L N 0.148 121.716 121.223 0.575 0.000 2.465 365 L HA 0.895 5.233 4.340 -0.003 0.000 0.257 365 L C -1.143 175.929 176.870 0.337 0.000 0.988 365 L CA -1.501 53.540 54.840 0.335 0.000 0.827 365 L CB 2.065 44.221 42.059 0.162 0.000 1.397 365 L HN 0.707 nan 8.230 nan 0.000 0.410 366 Y N -0.235 120.112 120.300 0.077 0.000 2.644 366 Y HA 1.048 5.596 4.550 -0.003 0.000 0.338 366 Y C -0.020 176.003 175.900 0.205 0.000 1.119 366 Y CA -0.343 57.794 58.100 0.061 0.000 1.060 366 Y CB 1.617 39.957 38.460 -0.200 0.000 1.294 366 Y HN 1.110 nan 8.280 nan 0.000 0.472 367 G N 0.306 109.371 108.800 0.441 0.000 2.350 367 G HA2 0.199 4.157 3.960 -0.003 0.000 0.276 367 G HA3 0.199 4.157 3.960 -0.003 0.000 0.276 367 G C -2.048 173.034 174.900 0.303 0.000 1.313 367 G CA -0.907 44.438 45.100 0.409 0.000 0.903 367 G HN 0.650 nan 8.290 nan 0.000 0.490 368 D N 0.924 121.503 120.400 0.298 0.000 2.362 368 D HA 0.396 5.034 4.640 -0.003 0.000 0.242 368 D C -1.217 175.125 176.300 0.069 0.000 1.132 368 D CA -1.254 52.829 54.000 0.138 0.000 0.907 368 D CB 1.341 42.229 40.800 0.146 0.000 1.195 368 D HN -0.018 nan 8.370 nan 0.000 0.429 369 P HA -0.144 nan 4.420 nan 0.000 0.214 369 P C 0.788 178.141 177.300 0.089 0.000 1.163 369 P CA 1.257 64.033 63.100 -0.540 0.000 0.889 369 P CB 0.339 31.509 31.700 -0.882 0.000 0.790 370 D N -1.580 118.947 120.400 0.211 0.000 2.097 370 D HA -0.152 4.486 4.640 -0.003 0.000 0.197 370 D C 1.840 178.343 176.300 0.339 0.000 0.984 370 D CA 0.964 55.173 54.000 0.348 0.000 0.826 370 D CB -0.718 40.261 40.800 0.298 0.000 0.973 370 D HN 0.090 nan 8.370 nan 0.000 0.460 371 F N 2.256 122.333 119.950 0.212 0.000 2.065 371 F HA -0.248 4.277 4.527 -0.003 0.000 0.298 371 F C 2.230 178.158 175.800 0.212 0.000 1.112 371 F CA 1.195 59.330 58.000 0.225 0.000 1.212 371 F CB -0.581 38.547 39.000 0.214 0.000 0.975 371 F HN -0.245 nan 8.300 nan 0.000 0.476 372 V N 1.101 121.048 119.914 0.055 0.000 2.490 372 V HA -0.335 3.783 4.120 -0.003 0.000 0.250 372 V C 2.497 178.660 176.094 0.115 0.000 1.061 372 V CA 2.097 64.404 62.300 0.010 0.000 1.064 372 V CB -0.643 31.351 31.823 0.285 0.000 0.670 372 V HN 0.618 nan 8.190 nan 0.000 0.461 373 M N 0.306 120.063 119.600 0.262 0.000 2.156 373 M HA -0.020 4.459 4.480 -0.003 0.000 0.264 373 M C 2.043 178.365 176.300 0.036 0.000 1.067 373 M CA 2.213 57.587 55.300 0.125 0.000 1.131 373 M CB -0.522 32.164 32.600 0.143 0.000 1.368 373 M HN 0.316 nan 8.290 nan 0.000 0.416 374 G N 0.855 109.681 108.800 0.044 0.000 2.418 374 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.217 374 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.217 374 G C 1.306 176.191 174.900 -0.025 0.000 1.158 374 G CA 0.883 45.984 45.100 0.002 0.000 0.771 374 G HN 0.444 nan 8.290 nan 0.000 0.545 375 L N 0.935 122.072 121.223 -0.143 0.000 2.156 375 L HA 0.083 4.421 4.340 -0.003 0.000 0.208 375 L C 2.895 179.715 176.870 -0.084 0.000 1.095 375 L CA 2.140 56.889 54.840 -0.151 0.000 0.770 375 L CB -0.822 40.970 42.059 -0.445 0.000 0.914 375 L HN 0.164 nan 8.230 nan 0.000 0.439 376 T N -0.504 114.005 114.554 -0.076 0.000 2.708 376 T HA -0.242 4.107 4.350 -0.003 0.000 0.266 376 T C 1.983 176.675 174.700 -0.014 0.000 1.037 376 T CA 1.687 63.765 62.100 -0.037 0.000 1.146 376 T CB -0.261 68.593 68.868 -0.023 0.000 0.865 376 T HN 0.334 nan 8.240 nan 0.000 0.435 377 R N -0.159 120.345 120.500 0.007 0.000 2.083 377 R HA -0.125 4.213 4.340 -0.003 0.000 0.237 377 R C 2.209 178.567 176.300 0.097 0.000 1.137 377 R CA 1.579 57.702 56.100 0.037 0.000 0.951 377 R CB -0.470 29.850 30.300 0.033 0.000 0.851 377 R HN 0.347 nan 8.270 nan 0.000 0.434 378 F N 1.176 121.081 119.950 -0.076 0.000 2.234 378 F HA -0.033 4.493 4.527 -0.003 0.000 0.299 378 F C 1.713 177.451 175.800 -0.103 0.000 1.087 378 F CA 0.988 58.941 58.000 -0.078 0.000 1.340 378 F CB -0.289 38.666 39.000 -0.076 0.000 1.031 378 F HN 0.011 nan 8.300 nan 0.000 0.500 379 L N -0.516 120.595 121.223 -0.185 0.000 2.046 379 L HA -0.246 4.092 4.340 -0.003 0.000 0.208 379 L C 2.475 179.206 176.870 -0.232 0.000 1.077 379 L CA 1.129 55.785 54.840 -0.307 0.000 0.747 379 L CB -0.779 41.136 42.059 -0.239 0.000 0.896 379 L HN 0.133 nan 8.230 nan 0.000 0.432 380 L N -0.492 120.665 121.223 -0.109 0.000 2.127 380 L HA -0.232 4.106 4.340 -0.003 0.000 0.211 380 L C 2.302 179.097 176.870 -0.126 0.000 1.089 380 L CA 1.286 56.088 54.840 -0.063 0.000 0.757 380 L CB -0.500 41.586 42.059 0.045 0.000 0.899 380 L HN 0.301 nan 8.230 nan 0.000 0.434 381 E N -0.053 120.095 120.200 -0.086 0.000 2.274 381 E HA -0.097 4.251 4.350 -0.003 0.000 0.194 381 E C 2.004 178.511 176.600 -0.154 0.000 0.996 381 E CA 0.619 56.995 56.400 -0.039 0.000 0.840 381 E CB 0.090 29.878 29.700 0.146 0.000 0.772 381 E HN 0.475 nan 8.360 nan 0.000 0.491 382 L N -0.829 120.208 121.223 -0.310 0.000 2.592 382 L HA 0.227 4.565 4.340 -0.003 0.000 0.227 382 L C 1.235 177.902 176.870 -0.338 0.000 1.127 382 L CA 0.243 54.894 54.840 -0.315 0.000 0.884 382 L CB 0.219 42.020 42.059 -0.431 0.000 1.065 382 L HN 0.225 nan 8.230 nan 0.000 0.457 383 G N -0.352 108.062 108.800 -0.644 0.000 2.147 383 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.244 383 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.244 383 G C 0.136 174.544 174.900 -0.821 0.000 1.005 383 G CA 0.027 44.378 45.100 -1.249 0.000 0.713 383 G HN 0.337 nan 8.290 nan 0.000 0.515 384 C N 0.250 119.300 119.300 -0.416 0.000 2.351 384 C HA 0.697 5.156 4.460 -0.003 0.000 0.359 384 C C 0.477 175.491 174.990 0.040 0.000 1.193 384 C CA -0.805 58.171 59.018 -0.070 0.000 2.270 384 C CB 1.371 29.156 27.740 0.076 0.000 2.369 384 C HN 0.530 nan 8.230 nan 0.000 0.553 385 E N 2.314 122.617 120.200 0.170 0.000 2.129 385 E HA 0.235 4.583 4.350 -0.003 0.000 0.268 385 E C -2.562 174.167 176.600 0.214 0.000 0.900 385 E CA -1.484 55.020 56.400 0.174 0.000 0.755 385 E CB 1.252 31.034 29.700 0.137 0.000 1.117 385 E HN 0.414 nan 8.360 nan 0.000 0.410 386 P HA 0.017 nan 4.420 nan 0.000 0.256 386 P C 0.731 178.126 177.300 0.160 0.000 1.689 386 P CA -0.123 63.090 63.100 0.189 0.000 1.124 386 P CB 0.258 32.029 31.700 0.118 0.000 1.766 387 T N -0.423 114.229 114.554 0.162 0.000 3.014 387 T HA 0.067 4.415 4.350 -0.003 0.000 0.263 387 T C 0.718 175.506 174.700 0.147 0.000 1.078 387 T CA 0.508 62.679 62.100 0.118 0.000 1.135 387 T CB -0.026 68.891 68.868 0.083 0.000 0.895 387 T HN 0.101 nan 8.240 nan 0.000 0.480 388 V N 1.799 121.831 119.914 0.197 0.000 2.447 388 V HA 0.515 4.633 4.120 -0.003 0.000 0.292 388 V C -0.908 175.415 176.094 0.382 0.000 1.021 388 V CA -0.973 61.488 62.300 0.268 0.000 0.850 388 V CB 1.502 33.382 31.823 0.096 0.000 1.005 388 V HN 0.385 nan 8.190 nan 0.000 0.426 389 I N 6.158 126.991 120.570 0.438 0.000 2.410 389 I HA 0.570 4.739 4.170 -0.003 0.000 0.286 389 I C -0.756 175.701 176.117 0.567 0.000 1.009 389 I CA -0.452 61.109 61.300 0.436 0.000 1.111 389 I CB 1.963 40.128 38.000 0.276 0.000 1.262 389 I HN 0.437 nan 8.210 nan 0.000 0.443 390 L N 5.437 127.005 121.223 0.575 0.000 2.408 390 L HA 0.696 5.034 4.340 -0.003 0.000 0.268 390 L C -0.760 176.340 176.870 0.384 0.000 0.986 390 L CA -0.060 55.099 54.840 0.531 0.000 0.820 390 L CB 2.024 44.419 42.059 0.559 0.000 1.303 390 L HN 0.584 nan 8.230 nan 0.000 0.411 391 S N 1.913 117.766 115.700 0.255 0.000 2.776 391 S HA 0.253 4.721 4.470 -0.003 0.000 0.284 391 S C 0.380 175.021 174.600 0.067 0.000 1.160 391 S CA -0.525 57.699 58.200 0.039 0.000 1.051 391 S CB 0.686 63.635 63.200 -0.419 0.000 1.037 391 S HN 0.945 nan 8.310 nan 0.000 0.485 392 H N 4.009 123.088 119.070 0.014 0.000 2.421 392 H HA -0.049 4.505 4.556 -0.003 0.000 0.298 392 H C 1.366 176.672 175.328 -0.035 0.000 1.087 392 H CA 1.805 57.862 56.048 0.015 0.000 1.330 392 H CB 0.356 30.132 29.762 0.024 0.000 1.388 392 H HN 0.678 nan 8.280 nan 0.000 0.526 393 N N 0.361 119.046 118.700 -0.024 0.000 2.236 393 N HA 0.115 4.854 4.740 -0.003 0.000 0.196 393 N C -0.033 175.361 175.510 -0.194 0.000 1.114 393 N CA 0.309 53.277 53.050 -0.136 0.000 0.859 393 N CB 0.230 38.613 38.487 -0.173 0.000 0.982 393 N HN 0.174 nan 8.380 nan 0.000 0.493 394 A N 1.012 123.654 122.820 -0.296 0.000 2.332 394 A HA 0.477 4.795 4.320 -0.003 0.000 0.258 394 A C 0.390 177.887 177.584 -0.147 0.000 1.087 394 A CA -0.495 51.258 52.037 -0.473 0.000 0.802 394 A CB 0.198 18.534 19.000 -1.106 0.000 1.042 394 A HN 0.551 nan 8.150 nan 0.000 0.489 395 N N -0.192 118.486 118.700 -0.037 0.000 2.741 395 N HA 0.305 5.044 4.740 -0.003 0.000 0.310 395 N C 0.177 175.779 175.510 0.152 0.000 1.295 395 N CA -0.649 52.450 53.050 0.082 0.000 0.893 395 N CB 0.565 39.115 38.487 0.106 0.000 1.247 395 N HN 0.491 nan 8.380 nan 0.000 0.596 396 K N -0.361 120.117 120.400 0.129 0.000 2.148 396 K HA 0.057 4.375 4.320 -0.003 0.000 0.204 396 K C 1.713 178.382 176.600 0.114 0.000 1.050 396 K CA 0.901 57.256 56.287 0.113 0.000 0.942 396 K CB -0.043 32.509 32.500 0.087 0.000 0.724 396 K HN 0.415 nan 8.250 nan 0.000 0.446 397 R N -0.325 120.274 120.500 0.164 0.000 2.081 397 R HA -0.177 4.161 4.340 -0.003 0.000 0.235 397 R C 2.071 178.438 176.300 0.111 0.000 1.131 397 R CA 1.666 57.899 56.100 0.222 0.000 0.960 397 R CB -0.354 30.191 30.300 0.408 0.000 0.856 397 R HN 0.379 nan 8.270 nan 0.000 0.436 398 W N 2.173 123.257 121.300 -0.361 0.000 2.381 398 W HA -0.183 4.475 4.660 -0.003 0.000 0.301 398 W C 2.354 178.598 176.519 -0.458 0.000 1.205 398 W CA 1.388 58.149 57.345 -0.974 0.000 1.285 398 W CB -0.077 28.780 29.460 -1.005 0.000 1.133 398 W HN 0.081 nan 8.180 nan 0.000 0.521 399 Q N 0.921 120.731 119.800 0.017 0.000 2.050 399 Q HA -0.285 4.053 4.340 -0.003 0.000 0.202 399 Q C 2.356 178.229 176.000 -0.211 0.000 0.980 399 Q CA 2.154 57.900 55.803 -0.096 0.000 0.840 399 Q CB -0.415 28.375 28.738 0.087 0.000 0.898 399 Q HN 0.332 nan 8.270 nan 0.000 0.424 400 K N -0.302 120.034 120.400 -0.108 0.000 2.032 400 K HA -0.173 4.145 4.320 -0.003 0.000 0.209 400 K C 1.918 178.444 176.600 -0.124 0.000 1.048 400 K CA 1.348 57.584 56.287 -0.083 0.000 0.927 400 K CB -0.267 32.232 32.500 -0.002 0.000 0.712 400 K HN 0.289 nan 8.250 nan 0.000 0.441 401 A N 0.780 123.513 122.820 -0.144 0.000 1.969 401 A HA -0.136 4.183 4.320 -0.003 0.000 0.218 401 A C 2.070 179.491 177.584 -0.271 0.000 1.169 401 A CA 1.248 53.211 52.037 -0.123 0.000 0.635 401 A CB -0.340 18.688 19.000 0.048 0.000 0.810 401 A HN 0.282 nan 8.150 nan 0.000 0.445 402 M N 0.078 119.374 119.600 -0.505 0.000 2.077 402 M HA -0.095 4.384 4.480 -0.003 0.000 0.261 402 M C 1.717 177.837 176.300 -0.299 0.000 1.070 402 M CA 1.247 56.221 55.300 -0.544 0.000 1.125 402 M CB -1.530 30.540 32.600 -0.884 0.000 1.339 402 M HN 0.406 nan 8.290 nan 0.000 0.409 403 N N 0.550 119.100 118.700 -0.250 0.000 2.149 403 N HA -0.177 4.561 4.740 -0.003 0.000 0.188 403 N C 1.670 177.110 175.510 -0.116 0.000 1.019 403 N CA 1.090 54.044 53.050 -0.160 0.000 0.857 403 N CB -0.320 38.085 38.487 -0.136 0.000 0.997 403 N HN 0.421 nan 8.380 nan 0.000 0.426 404 K N 0.918 121.252 120.400 -0.109 0.000 2.009 404 K HA -0.097 4.221 4.320 -0.003 0.000 0.210 404 K C 2.172 178.734 176.600 -0.065 0.000 1.049 404 K CA 1.102 57.347 56.287 -0.071 0.000 0.929 404 K CB -0.120 32.350 32.500 -0.051 0.000 0.714 404 K HN 0.060 nan 8.250 nan 0.000 0.440 405 M N 0.745 120.295 119.600 -0.082 0.000 2.080 405 M HA -0.201 4.277 4.480 -0.003 0.000 0.260 405 M C 1.898 178.168 176.300 -0.050 0.000 1.068 405 M CA 1.595 56.858 55.300 -0.062 0.000 1.109 405 M CB -0.069 32.480 32.600 -0.084 0.000 1.342 405 M HN 0.202 nan 8.290 nan 0.000 0.405 406 L N -0.058 121.123 121.223 -0.070 0.000 2.046 406 L HA -0.241 4.097 4.340 -0.003 0.000 0.208 406 L C 1.959 178.805 176.870 -0.040 0.000 1.077 406 L CA 1.165 55.976 54.840 -0.049 0.000 0.747 406 L CB -0.828 41.191 42.059 -0.067 0.000 0.896 406 L HN 0.283 nan 8.230 nan 0.000 0.432 407 D N -0.059 120.310 120.400 -0.051 0.000 2.219 407 D HA -0.103 4.535 4.640 -0.003 0.000 0.205 407 D C 2.138 178.417 176.300 -0.035 0.000 0.970 407 D CA 1.250 55.223 54.000 -0.045 0.000 0.851 407 D CB 0.102 40.874 40.800 -0.047 0.000 0.943 407 D HN 0.320 nan 8.370 nan 0.000 0.488 408 A N -0.042 122.761 122.820 -0.029 0.000 2.067 408 A HA 0.010 4.328 4.320 -0.003 0.000 0.217 408 A C 1.481 179.058 177.584 -0.011 0.000 1.156 408 A CA 0.374 52.400 52.037 -0.019 0.000 0.683 408 A CB 0.082 19.074 19.000 -0.013 0.000 0.808 408 A HN 0.151 nan 8.150 nan 0.000 0.455 409 S N -0.902 114.795 115.700 -0.004 0.000 2.578 409 S HA 0.482 4.950 4.470 -0.003 0.000 0.283 409 S C -1.746 172.824 174.600 -0.050 0.000 1.195 409 S CA -1.594 56.615 58.200 0.016 0.000 1.050 409 S CB 1.181 64.427 63.200 0.076 0.000 1.012 409 S HN 0.081 nan 8.310 nan 0.000 0.511 410 P HA -0.007 nan 4.420 nan 0.000 0.219 410 P C 0.217 177.222 177.300 -0.491 0.000 1.150 410 P CA 1.170 64.069 63.100 -0.336 0.000 0.814 410 P CB -0.077 31.335 31.700 -0.481 0.000 0.787 411 Y N -0.883 119.406 120.300 -0.019 0.000 2.490 411 Y HA 0.299 4.848 4.550 -0.003 0.000 0.281 411 Y C 2.280 178.167 175.900 -0.021 0.000 1.174 411 Y CA 0.598 58.679 58.100 -0.030 0.000 1.295 411 Y CB -0.669 37.765 38.460 -0.044 0.000 1.062 411 Y HN -0.046 nan 8.280 nan 0.000 0.522 412 G N -0.723 108.104 108.800 0.044 0.000 3.393 412 G HA2 0.058 4.016 3.960 -0.003 0.000 0.255 412 G HA3 0.058 4.016 3.960 -0.003 0.000 0.255 412 G C 1.398 176.292 174.900 -0.010 0.000 1.097 412 G CA -0.283 44.832 45.100 0.025 0.000 0.780 412 G HN 0.245 nan 8.290 nan 0.000 0.540 413 R N 0.249 120.732 120.500 -0.028 0.000 2.148 413 R HA 0.015 4.353 4.340 -0.003 0.000 0.227 413 R C 0.658 176.943 176.300 -0.025 0.000 1.103 413 R CA 1.097 57.174 56.100 -0.038 0.000 0.983 413 R CB 0.209 30.476 30.300 -0.056 0.000 0.874 413 R HN 0.112 nan 8.270 nan 0.000 0.451 414 D N -0.239 120.156 120.400 -0.007 0.000 2.462 414 D HA 0.115 4.753 4.640 -0.003 0.000 0.221 414 D C -0.532 175.774 176.300 0.009 0.000 1.173 414 D CA 0.196 54.195 54.000 -0.001 0.000 0.831 414 D CB 0.757 41.563 40.800 0.010 0.000 1.001 414 D HN -0.044 nan 8.370 nan 0.000 0.499 415 S N 0.798 116.501 115.700 0.005 0.000 2.545 415 S HA 0.264 4.732 4.470 -0.003 0.000 0.275 415 S C 0.275 174.861 174.600 -0.024 0.000 1.299 415 S CA -0.352 57.858 58.200 0.016 0.000 1.048 415 S CB 1.747 64.955 63.200 0.013 0.000 0.938 415 S HN 0.067 nan 8.310 nan 0.000 0.496 416 E N 1.603 121.800 120.200 -0.005 0.000 2.199 416 E HA 0.440 4.789 4.350 -0.003 0.000 0.265 416 E C -1.260 175.239 176.600 -0.167 0.000 0.882 416 E CA -0.634 55.682 56.400 -0.140 0.000 0.759 416 E CB 1.739 31.387 29.700 -0.088 0.000 1.148 416 E HN 0.288 nan 8.360 nan 0.000 0.412 417 V N 4.005 123.720 119.914 -0.332 0.000 2.435 417 V HA 0.433 4.551 4.120 -0.003 0.000 0.290 417 V C -0.763 175.109 176.094 -0.369 0.000 1.030 417 V CA -0.631 61.567 62.300 -0.171 0.000 0.881 417 V CB 0.449 32.205 31.823 -0.112 0.000 0.983 417 V HN 0.527 nan 8.190 nan 0.000 0.445 418 F N 5.258 125.324 119.950 0.192 0.000 2.493 418 F HA 0.724 5.249 4.527 -0.003 0.000 0.329 418 F C 0.171 176.096 175.800 0.209 0.000 1.126 418 F CA -0.694 57.414 58.000 0.180 0.000 0.937 418 F CB 1.658 40.777 39.000 0.198 0.000 1.146 418 F HN 0.436 nan 8.300 nan 0.000 0.442 419 I N -0.599 120.154 120.570 0.306 0.000 2.910 419 I HA 0.561 4.730 4.170 -0.003 0.000 0.310 419 I C 0.074 176.305 176.117 0.190 0.000 1.043 419 I CA -1.062 60.375 61.300 0.228 0.000 1.053 419 I CB 1.821 39.935 38.000 0.191 0.000 1.242 419 I HN 0.610 nan 8.210 nan 0.000 0.452 420 N N 1.005 119.819 118.700 0.189 0.000 2.708 420 N HA -0.159 4.579 4.740 -0.003 0.000 0.249 420 N C -0.807 174.788 175.510 0.142 0.000 1.097 420 N CA 0.721 53.914 53.050 0.238 0.000 0.710 420 N CB -1.328 37.257 38.487 0.163 0.000 1.032 420 N HN 0.669 nan 8.380 nan 0.000 0.551 421 C N -0.174 119.144 119.300 0.030 0.000 2.595 421 C HA 0.617 5.075 4.460 -0.003 0.000 0.338 421 C C 0.670 175.473 174.990 -0.311 0.000 1.219 421 C CA -0.646 58.298 59.018 -0.123 0.000 1.811 421 C CB 1.830 29.489 27.740 -0.136 0.000 2.313 421 C HN 0.549 nan 8.230 nan 0.000 0.499 422 D N -0.294 120.064 120.400 -0.071 0.000 2.712 422 D HA 0.369 5.007 4.640 -0.003 0.000 0.252 422 D C 0.446 176.667 176.300 -0.132 0.000 1.123 422 D CA -0.714 53.058 54.000 -0.380 0.000 1.109 422 D CB 0.116 40.666 40.800 -0.417 0.000 1.313 422 D HN 0.316 nan 8.370 nan 0.000 0.629 423 L N -0.871 120.271 121.223 -0.135 0.000 2.395 423 L HA 0.098 4.436 4.340 -0.003 0.000 0.218 423 L C 1.730 178.646 176.870 0.077 0.000 1.130 423 L CA 0.133 54.929 54.840 -0.075 0.000 0.826 423 L CB -0.147 41.817 42.059 -0.159 0.000 0.941 423 L HN 0.442 nan 8.230 nan 0.000 0.451 424 W N 0.672 121.879 121.300 -0.155 0.000 2.467 424 W HA -0.134 4.524 4.660 -0.003 0.000 0.275 424 W C 2.120 178.520 176.519 -0.198 0.000 1.239 424 W CA 1.200 58.448 57.345 -0.161 0.000 1.266 424 W CB -0.004 29.313 29.460 -0.239 0.000 1.112 424 W HN 0.323 nan 8.180 nan 0.000 0.576 425 H N -1.510 117.453 119.070 -0.178 0.000 2.363 425 H HA -0.161 4.393 4.556 -0.003 0.000 0.301 425 H C 1.931 177.145 175.328 -0.189 0.000 1.074 425 H CA 2.079 57.885 56.048 -0.403 0.000 1.354 425 H CB -0.686 28.705 29.762 -0.619 0.000 1.397 425 H HN 0.003 nan 8.280 nan 0.000 0.516 426 F N 1.561 121.445 119.950 -0.111 0.000 2.171 426 F HA -0.163 4.363 4.527 -0.003 0.000 0.300 426 F C 2.658 178.382 175.800 -0.126 0.000 1.090 426 F CA 1.242 59.180 58.000 -0.104 0.000 1.293 426 F CB -0.025 38.903 39.000 -0.121 0.000 1.013 426 F HN -0.066 nan 8.300 nan 0.000 0.486 427 R N -0.422 120.030 120.500 -0.081 0.000 2.081 427 R HA -0.136 4.203 4.340 -0.003 0.000 0.235 427 R C 2.242 178.415 176.300 -0.211 0.000 1.131 427 R CA 1.797 57.766 56.100 -0.220 0.000 0.960 427 R CB -0.526 29.537 30.300 -0.395 0.000 0.856 427 R HN 0.219 nan 8.270 nan 0.000 0.436 428 S N 0.967 116.553 115.700 -0.190 0.000 2.383 428 S HA -0.041 4.427 4.470 -0.003 0.000 0.227 428 S C 1.845 176.425 174.600 -0.034 0.000 1.026 428 S CA 1.054 59.236 58.200 -0.030 0.000 0.981 428 S CB -0.107 63.117 63.200 0.039 0.000 0.818 428 S HN 0.295 nan 8.310 nan 0.000 0.472 429 L N 0.733 121.875 121.223 -0.135 0.000 2.191 429 L HA -0.068 4.270 4.340 -0.003 0.000 0.212 429 L C 2.341 179.043 176.870 -0.280 0.000 1.103 429 L CA 0.674 55.376 54.840 -0.229 0.000 0.769 429 L CB -0.478 41.348 42.059 -0.388 0.000 0.908 429 L HN 0.316 nan 8.230 nan 0.000 0.438 430 M N -1.339 118.033 119.600 -0.381 0.000 2.254 430 M HA -0.091 4.387 4.480 -0.003 0.000 0.265 430 M C 2.108 178.232 176.300 -0.294 0.000 1.066 430 M CA 1.569 56.642 55.300 -0.378 0.000 1.123 430 M CB -0.818 31.521 32.600 -0.434 0.000 1.388 430 M HN 0.133 nan 8.290 nan 0.000 0.425 431 F N 0.463 120.312 119.950 -0.169 0.000 2.293 431 F HA -0.079 4.446 4.527 -0.003 0.000 0.297 431 F C 2.634 178.357 175.800 -0.128 0.000 1.089 431 F CA 1.638 59.544 58.000 -0.157 0.000 1.377 431 F CB -0.894 37.967 39.000 -0.230 0.000 1.051 431 F HN 0.257 nan 8.300 nan 0.000 0.511 432 T N -3.198 111.385 114.554 0.048 0.000 3.040 432 T HA 0.085 4.434 4.350 -0.003 0.000 0.252 432 T C 1.830 176.525 174.700 -0.008 0.000 1.064 432 T CA 0.252 62.358 62.100 0.009 0.000 1.110 432 T CB 0.078 68.938 68.868 -0.014 0.000 0.921 432 T HN -0.003 nan 8.240 nan 0.000 0.480 433 R N 0.795 121.273 120.500 -0.036 0.000 2.282 433 R HA 0.254 4.592 4.340 -0.003 0.000 0.195 433 R C 0.279 176.561 176.300 -0.030 0.000 0.909 433 R CA -0.036 56.047 56.100 -0.029 0.000 1.039 433 R CB -0.330 29.947 30.300 -0.038 0.000 1.015 433 R HN 0.459 nan 8.270 nan 0.000 0.513 434 Q N 1.844 121.616 119.800 -0.046 0.000 2.391 434 Q HA -0.141 4.197 4.340 -0.003 0.000 0.366 434 Q C -2.009 173.951 176.000 -0.066 0.000 1.305 434 Q CA 0.479 56.252 55.803 -0.050 0.000 1.123 434 Q CB -1.026 27.720 28.738 0.012 0.000 1.259 434 Q HN 0.268 nan 8.270 nan 0.000 0.307 435 P HA 0.025 nan 4.420 nan 0.000 0.273 435 P C 0.589 177.790 177.300 -0.165 0.000 1.250 435 P CA -0.277 62.772 63.100 -0.085 0.000 0.793 435 P CB 0.649 32.334 31.700 -0.025 0.000 1.011 436 D N -0.548 119.712 120.400 -0.232 0.000 2.097 436 D HA -0.031 4.608 4.640 -0.003 0.000 0.197 436 D C 0.374 176.271 176.300 -0.671 0.000 0.984 436 D CA 1.740 55.492 54.000 -0.413 0.000 0.826 436 D CB -0.112 40.513 40.800 -0.291 0.000 0.973 436 D HN 0.330 nan 8.370 nan 0.000 0.460 437 F N -0.806 118.996 119.950 -0.248 0.000 2.626 437 F HA 0.371 4.896 4.527 -0.003 0.000 0.311 437 F C -0.032 175.841 175.800 0.123 0.000 1.088 437 F CA -1.252 56.710 58.000 -0.064 0.000 0.949 437 F CB 1.548 40.533 39.000 -0.025 0.000 1.322 437 F HN -0.323 nan 8.300 nan 0.000 0.461 438 M N 2.111 121.953 119.600 0.403 0.000 2.456 438 M HA 0.760 5.238 4.480 -0.003 0.000 0.324 438 M C -1.741 174.775 176.300 0.360 0.000 1.124 438 M CA -0.552 55.005 55.300 0.429 0.000 0.959 438 M CB 2.376 35.271 32.600 0.491 0.000 1.692 438 M HN 0.505 nan 8.290 nan 0.000 0.444 439 I N 2.345 123.089 120.570 0.290 0.000 2.378 439 I HA 0.859 5.027 4.170 -0.003 0.000 0.291 439 I C 0.295 176.338 176.117 -0.123 0.000 0.992 439 I CA -0.227 61.145 61.300 0.121 0.000 1.154 439 I CB 1.735 39.796 38.000 0.102 0.000 1.315 439 I HN 1.036 nan 8.210 nan 0.000 0.448 440 G N 4.349 113.033 108.800 -0.193 0.000 2.490 440 G HA2 0.280 4.239 3.960 -0.003 0.000 0.308 440 G HA3 0.280 4.239 3.960 -0.003 0.000 0.308 440 G C -1.702 173.049 174.900 -0.249 0.000 1.286 440 G CA -0.744 43.971 45.100 -0.642 0.000 0.825 440 G HN 0.598 nan 8.290 nan 0.000 0.479 441 N N -1.075 117.529 118.700 -0.160 0.000 2.538 441 N HA 0.423 5.162 4.740 -0.003 0.000 0.292 441 N C 1.191 176.632 175.510 -0.114 0.000 1.262 441 N CA 0.181 53.154 53.050 -0.129 0.000 0.976 441 N CB 0.661 39.054 38.487 -0.156 0.000 1.161 441 N HN 0.254 nan 8.380 nan 0.000 0.598 442 S N -1.405 114.108 115.700 -0.311 0.000 2.419 442 S HA -0.124 4.345 4.470 -0.003 0.000 0.235 442 S C 1.211 175.670 174.600 -0.236 0.000 1.019 442 S CA 0.927 58.946 58.200 -0.302 0.000 0.982 442 S CB -0.782 62.177 63.200 -0.402 0.000 0.789 442 S HN 0.507 nan 8.310 nan 0.000 0.490 443 Y N 1.422 121.748 120.300 0.043 0.000 2.403 443 Y HA -0.014 4.535 4.550 -0.003 0.000 0.291 443 Y C 2.507 178.504 175.900 0.162 0.000 1.143 443 Y CA 0.354 58.554 58.100 0.168 0.000 1.257 443 Y CB -1.104 37.469 38.460 0.189 0.000 0.984 443 Y HN 0.326 nan 8.280 nan 0.000 0.550 444 G N 0.693 109.662 108.800 0.282 0.000 2.625 444 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.214 444 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.214 444 G C 1.671 176.629 174.900 0.096 0.000 1.132 444 G CA 0.725 45.972 45.100 0.245 0.000 0.782 444 G HN 0.546 nan 8.290 nan 0.000 0.538 445 K N -0.367 119.970 120.400 -0.106 0.000 2.155 445 K HA 0.023 4.341 4.320 -0.003 0.000 0.203 445 K C 1.747 178.228 176.600 -0.197 0.000 1.052 445 K CA 0.758 56.911 56.287 -0.222 0.000 0.948 445 K CB -0.434 31.816 32.500 -0.416 0.000 0.728 445 K HN 0.226 nan 8.250 nan 0.000 0.448 446 F N 1.995 122.027 119.950 0.137 0.000 2.293 446 F HA 0.048 4.573 4.527 -0.003 0.000 0.300 446 F C 2.073 177.954 175.800 0.135 0.000 1.086 446 F CA 0.566 58.651 58.000 0.143 0.000 1.375 446 F CB -0.353 38.755 39.000 0.179 0.000 1.045 446 F HN -0.084 nan 8.300 nan 0.000 0.516 447 I N -0.598 120.125 120.570 0.254 0.000 2.500 447 I HA -0.217 3.951 4.170 -0.003 0.000 0.252 447 I C 2.507 178.661 176.117 0.061 0.000 1.142 447 I CA 0.864 62.250 61.300 0.143 0.000 1.451 447 I CB -0.516 37.583 38.000 0.164 0.000 1.093 447 I HN 0.169 nan 8.210 nan 0.000 0.430 448 Q N 1.603 121.448 119.800 0.075 0.000 2.030 448 Q HA -0.266 4.073 4.340 -0.003 0.000 0.204 448 Q C 2.485 178.517 176.000 0.053 0.000 0.986 448 Q CA 1.694 57.521 55.803 0.039 0.000 0.843 448 Q CB -0.128 28.631 28.738 0.036 0.000 0.904 448 Q HN 0.301 nan 8.270 nan 0.000 0.420 449 R N 0.132 120.682 120.500 0.083 0.000 2.096 449 R HA -0.197 4.142 4.340 -0.003 0.000 0.240 449 R C 1.423 177.818 176.300 0.158 0.000 1.139 449 R CA 2.101 58.266 56.100 0.109 0.000 0.952 449 R CB -0.307 30.079 30.300 0.143 0.000 0.854 449 R HN 0.401 nan 8.270 nan 0.000 0.436 450 D N -0.378 120.154 120.400 0.220 0.000 2.123 450 D HA -0.145 4.493 4.640 -0.003 0.000 0.196 450 D C 1.924 178.490 176.300 0.444 0.000 0.992 450 D CA 2.186 56.418 54.000 0.386 0.000 0.833 450 D CB -0.552 40.494 40.800 0.410 0.000 0.954 450 D HN 0.489 nan 8.370 nan 0.000 0.455 451 T N -0.875 113.727 114.554 0.080 0.000 2.904 451 T HA -0.097 4.251 4.350 -0.003 0.000 0.267 451 T C 1.934 176.760 174.700 0.209 0.000 1.059 451 T CA 0.461 62.566 62.100 0.008 0.000 1.137 451 T CB -0.393 68.305 68.868 -0.284 0.000 0.879 451 T HN 0.058 nan 8.240 nan 0.000 0.467 452 L N 1.547 122.862 121.223 0.153 0.000 2.141 452 L HA 0.379 4.717 4.340 -0.003 0.000 0.209 452 L C 2.703 179.680 176.870 0.178 0.000 1.094 452 L CA 1.424 56.349 54.840 0.142 0.000 0.763 452 L CB -1.116 40.991 42.059 0.081 0.000 0.908 452 L HN 0.346 nan 8.230 nan 0.000 0.437 453 A N -0.623 122.319 122.820 0.202 0.000 1.968 453 A HA -0.204 4.115 4.320 -0.003 0.000 0.217 453 A C 2.420 180.159 177.584 0.259 0.000 1.169 453 A CA 1.571 53.684 52.037 0.126 0.000 0.638 453 A CB -0.546 18.395 19.000 -0.098 0.000 0.812 453 A HN 0.498 nan 8.150 nan 0.000 0.446 454 K N -0.846 119.825 120.400 0.451 0.000 2.097 454 K HA 0.085 4.403 4.320 -0.003 0.000 0.206 454 K C 0.678 177.485 176.600 0.344 0.000 1.049 454 K CA 1.181 57.674 56.287 0.343 0.000 0.933 454 K CB -0.178 32.420 32.500 0.163 0.000 0.717 454 K HN 0.550 nan 8.250 nan 0.000 0.442 455 G N -2.304 106.770 108.800 0.457 0.000 2.361 455 G HA2 0.280 4.238 3.960 -0.003 0.000 0.299 455 G HA3 0.280 4.238 3.960 -0.003 0.000 0.299 455 G C -0.053 175.001 174.900 0.258 0.000 1.544 455 G CA -0.088 45.256 45.100 0.407 0.000 0.860 455 G HN 0.039 nan 8.290 nan 0.000 0.610 456 K N -0.584 119.878 120.400 0.103 0.000 2.211 456 K HA 0.264 4.583 4.320 -0.003 0.000 0.204 456 K C 2.598 179.151 176.600 -0.079 0.000 1.047 456 K CA 2.512 58.808 56.287 0.016 0.000 0.935 456 K CB -0.634 31.863 32.500 -0.006 0.000 0.728 456 K HN 1.928 nan 8.250 nan 0.000 0.452 457 A N -0.513 122.172 122.820 -0.224 0.000 2.067 457 A HA 0.263 4.581 4.320 -0.003 0.000 0.219 457 A C 1.781 179.007 177.584 -0.596 0.000 1.158 457 A CA 1.186 52.926 52.037 -0.496 0.000 0.661 457 A CB -0.346 18.179 19.000 -0.791 0.000 0.801 457 A HN 0.541 nan 8.150 nan 0.000 0.452 458 F N -0.155 119.797 119.950 0.003 0.000 2.678 458 F HA 0.246 4.771 4.527 -0.003 0.000 0.305 458 F C 0.788 176.558 175.800 -0.050 0.000 1.090 458 F CA -0.468 57.531 58.000 -0.002 0.000 1.272 458 F CB 0.069 39.116 39.000 0.079 0.000 1.060 458 F HN 0.212 nan 8.300 nan 0.000 0.576 459 E N 1.822 122.064 120.200 0.070 0.000 2.376 459 E HA 0.189 4.537 4.350 -0.003 0.000 0.266 459 E C -0.789 175.758 176.600 -0.089 0.000 1.009 459 E CA -0.075 56.327 56.400 0.003 0.000 0.902 459 E CB 0.890 30.586 29.700 -0.006 0.000 0.972 459 E HN -0.050 nan 8.360 nan 0.000 0.439 460 V N 7.603 127.457 119.914 -0.101 0.000 2.293 460 V HA 0.267 4.385 4.120 -0.003 0.000 0.275 460 V C -2.230 173.831 176.094 -0.055 0.000 1.021 460 V CA -1.859 60.361 62.300 -0.133 0.000 0.815 460 V CB 0.932 32.688 31.823 -0.113 0.000 1.025 460 V HN 0.722 nan 8.190 nan 0.000 0.448 461 P HA 0.196 nan 4.420 nan 0.000 0.276 461 P C -0.508 176.925 177.300 0.220 0.000 1.230 461 P CA -0.378 62.772 63.100 0.083 0.000 0.776 461 P CB 0.800 32.581 31.700 0.136 0.000 0.888 462 L N 4.753 126.079 121.223 0.171 0.000 2.326 462 L HA 0.371 4.709 4.340 -0.003 0.000 0.278 462 L C -0.670 176.307 176.870 0.177 0.000 1.092 462 L CA 0.009 54.955 54.840 0.177 0.000 0.810 462 L CB -0.008 42.115 42.059 0.106 0.000 1.153 462 L HN 0.256 nan 8.230 nan 0.000 0.439 463 I N 5.493 126.173 120.570 0.183 0.000 2.339 463 I HA 0.378 4.546 4.170 -0.003 0.000 0.290 463 I C 0.031 176.197 176.117 0.081 0.000 0.994 463 I CA -0.582 60.790 61.300 0.119 0.000 1.191 463 I CB 1.034 39.106 38.000 0.121 0.000 1.343 463 I HN 0.531 nan 8.210 nan 0.000 0.458 464 R N 7.168 127.701 120.500 0.055 0.000 2.248 464 R HA 0.583 4.921 4.340 -0.003 0.000 0.337 464 R C -1.156 175.195 176.300 0.084 0.000 1.106 464 R CA -0.098 56.024 56.100 0.036 0.000 0.959 464 R CB 0.366 30.672 30.300 0.010 0.000 1.075 464 R HN 0.516 nan 8.270 nan 0.000 0.480 465 L N 2.376 123.661 121.223 0.104 0.000 2.476 465 L HA 0.622 4.960 4.340 -0.003 0.000 0.269 465 L C 0.277 177.190 176.870 0.072 0.000 0.965 465 L CA -0.484 54.486 54.840 0.217 0.000 0.845 465 L CB 2.218 44.466 42.059 0.315 0.000 1.259 465 L HN 0.883 nan 8.230 nan 0.000 0.403 466 G N 2.546 111.313 108.800 -0.054 0.000 2.250 466 G HA2 0.077 4.036 3.960 -0.003 0.000 0.252 466 G HA3 0.077 4.036 3.960 -0.003 0.000 0.252 466 G C -2.025 172.726 174.900 -0.249 0.000 1.325 466 G CA -0.323 44.533 45.100 -0.408 0.000 1.091 466 G HN 0.553 nan 8.290 nan 0.000 0.476 467 F N 1.765 121.484 119.950 -0.386 0.000 2.628 467 F HA 0.726 5.251 4.527 -0.003 0.000 0.309 467 F C -2.479 173.107 175.800 -0.357 0.000 1.108 467 F CA -1.450 56.274 58.000 -0.459 0.000 0.971 467 F CB 2.549 41.257 39.000 -0.486 0.000 1.279 467 F HN 0.554 nan 8.300 nan 0.000 0.441 468 P HA 0.425 nan 4.420 nan 0.000 0.281 468 P C -1.468 175.231 177.300 -1.002 0.000 1.264 468 P CA -0.459 61.571 63.100 -1.783 0.000 0.824 468 P CB 2.225 32.217 31.700 -2.848 0.000 1.092 469 L N 1.967 122.881 121.223 -0.515 0.000 2.353 469 L HA 0.333 4.672 4.340 -0.003 0.000 0.270 469 L C 0.287 176.975 176.870 -0.304 0.000 1.003 469 L CA -0.407 54.204 54.840 -0.382 0.000 0.862 469 L CB 0.632 42.563 42.059 -0.214 0.000 1.221 469 L HN 0.249 nan 8.230 nan 0.000 0.430 470 F N 0.513 120.297 119.950 -0.276 0.000 2.717 470 F HA 0.068 4.593 4.527 -0.003 0.000 0.297 470 F C 1.680 177.391 175.800 -0.148 0.000 1.113 470 F CA -0.250 57.602 58.000 -0.247 0.000 1.319 470 F CB 0.234 39.056 39.000 -0.296 0.000 1.097 470 F HN 0.536 nan 8.300 nan 0.000 0.595 471 D N -1.082 119.344 120.400 0.044 0.000 2.440 471 D HA 0.119 4.757 4.640 -0.003 0.000 0.216 471 D C 0.583 176.888 176.300 0.009 0.000 1.150 471 D CA 0.212 54.222 54.000 0.016 0.000 0.832 471 D CB 0.382 41.157 40.800 -0.042 0.000 0.992 471 D HN -0.059 nan 8.370 nan 0.000 0.502 472 R N -0.302 120.217 120.500 0.031 0.000 2.836 472 R HA 0.455 4.794 4.340 -0.003 0.000 0.269 472 R C -0.720 175.659 176.300 0.132 0.000 1.010 472 R CA -0.584 55.537 56.100 0.035 0.000 0.930 472 R CB 1.263 31.563 30.300 -0.001 0.000 1.218 472 R HN 0.208 nan 8.270 nan 0.000 0.473 473 H N 0.789 119.776 119.070 -0.138 0.000 2.492 473 H HA 0.276 4.830 4.556 -0.003 0.000 0.345 473 H C -0.207 174.972 175.328 -0.249 0.000 1.136 473 H CA -0.621 55.234 56.048 -0.322 0.000 1.202 473 H CB 1.292 30.770 29.762 -0.474 0.000 1.524 473 H HN 0.636 nan 8.280 nan 0.000 0.506 474 H N 1.108 120.281 119.070 0.172 0.000 3.211 474 H HA -0.169 4.385 4.556 -0.003 0.000 0.240 474 H C 1.201 176.473 175.328 -0.093 0.000 1.148 474 H CA 0.698 56.761 56.048 0.025 0.000 1.160 474 H CB -1.470 28.308 29.762 0.027 0.000 1.232 474 H HN 0.641 nan 8.280 nan 0.000 0.321 475 L N 0.796 122.051 121.223 0.053 0.000 2.217 475 L HA -0.120 4.218 4.340 -0.003 0.000 0.211 475 L C 2.820 179.748 176.870 0.095 0.000 1.107 475 L CA 1.568 56.451 54.840 0.072 0.000 0.783 475 L CB -0.550 41.561 42.059 0.086 0.000 0.919 475 L HN 0.486 nan 8.230 nan 0.000 0.442 476 H N 0.680 119.720 119.070 -0.050 0.000 2.543 476 H HA -0.111 4.443 4.556 -0.003 0.000 0.286 476 H C 1.677 177.147 175.328 0.236 0.000 1.037 476 H CA 0.759 56.812 56.048 0.008 0.000 1.250 476 H CB -0.328 29.312 29.762 -0.204 0.000 1.373 476 H HN 0.390 nan 8.280 nan 0.000 0.580 477 R N 0.607 120.869 120.500 -0.397 0.000 2.275 477 R HA 0.074 4.413 4.340 -0.003 0.000 0.199 477 R C 0.750 177.050 176.300 0.001 0.000 0.989 477 R CA -0.008 55.986 56.100 -0.177 0.000 1.016 477 R CB 0.244 30.413 30.300 -0.218 0.000 0.918 477 R HN 0.485 nan 8.270 nan 0.000 0.473 478 Q N 0.476 120.315 119.800 0.064 0.000 2.584 478 Q HA 0.097 4.435 4.340 -0.003 0.000 0.218 478 Q C -0.353 175.594 176.000 -0.087 0.000 1.079 478 Q CA 0.454 56.250 55.803 -0.011 0.000 1.008 478 Q CB 0.817 29.523 28.738 -0.053 0.000 1.267 478 Q HN -0.061 nan 8.270 nan 0.000 0.586 479 T N 0.109 114.563 114.554 -0.167 0.000 2.829 479 T HA 0.319 4.668 4.350 -0.003 0.000 0.280 479 T C 0.462 174.983 174.700 -0.298 0.000 0.999 479 T CA -0.547 61.426 62.100 -0.210 0.000 0.983 479 T CB 1.399 70.210 68.868 -0.094 0.000 0.968 479 T HN 0.793 nan 8.240 nan 0.000 0.446 480 T N -2.337 112.008 114.554 -0.349 0.000 3.004 480 T HA 0.227 4.575 4.350 -0.003 0.000 0.266 480 T C -0.031 174.748 174.700 0.132 0.000 0.986 480 T CA -0.397 61.597 62.100 -0.177 0.000 0.902 480 T CB 0.191 68.923 68.868 -0.226 0.000 1.118 480 T HN 0.408 nan 8.240 nan 0.000 0.522 481 W N 1.861 123.068 121.300 -0.154 0.000 2.415 481 W HA 0.704 5.362 4.660 -0.003 0.000 0.355 481 W C 1.183 177.589 176.519 -0.188 0.000 1.161 481 W CA -0.139 57.106 57.345 -0.165 0.000 1.315 481 W CB 0.260 29.623 29.460 -0.161 0.000 1.261 481 W HN 0.625 nan 8.180 nan 0.000 0.636 482 G N 0.472 109.251 108.800 -0.035 0.000 2.750 482 G HA2 -0.332 3.627 3.960 -0.003 0.000 0.228 482 G HA3 -0.332 3.627 3.960 -0.003 0.000 0.228 482 G C -0.028 174.752 174.900 -0.199 0.000 1.367 482 G CA 0.169 45.137 45.100 -0.220 0.000 0.871 482 G HN 0.463 nan 8.290 nan 0.000 0.560 483 Y N 0.330 120.592 120.300 -0.063 0.000 2.314 483 Y HA 0.063 4.612 4.550 -0.003 0.000 0.293 483 Y C 2.813 178.688 175.900 -0.042 0.000 1.129 483 Y CA 1.834 59.895 58.100 -0.066 0.000 1.201 483 Y CB -0.367 38.068 38.460 -0.041 0.000 0.999 483 Y HN 0.786 nan 8.280 nan 0.000 0.541 484 E N -0.118 120.145 120.200 0.106 0.000 2.072 484 E HA -0.123 4.225 4.350 -0.003 0.000 0.191 484 E C 2.510 179.125 176.600 0.025 0.000 0.985 484 E CA 1.112 57.547 56.400 0.059 0.000 0.801 484 E CB -0.472 29.249 29.700 0.035 0.000 0.750 484 E HN 0.442 nan 8.360 nan 0.000 0.452 485 G N 0.621 109.424 108.800 0.004 0.000 2.408 485 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.217 485 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.217 485 G C 1.661 176.558 174.900 -0.005 0.000 1.150 485 G CA 0.759 45.848 45.100 -0.018 0.000 0.776 485 G HN 0.403 nan 8.290 nan 0.000 0.542 486 A N 0.797 123.596 122.820 -0.035 0.000 1.933 486 A HA 0.029 4.347 4.320 -0.003 0.000 0.218 486 A C 2.440 180.101 177.584 0.129 0.000 1.175 486 A CA 1.708 53.722 52.037 -0.038 0.000 0.628 486 A CB -0.364 18.481 19.000 -0.257 0.000 0.814 486 A HN 0.388 nan 8.150 nan 0.000 0.444 487 M N -0.510 119.145 119.600 0.091 0.000 2.149 487 M HA -0.178 4.300 4.480 -0.003 0.000 0.261 487 M C 2.113 178.452 176.300 0.064 0.000 1.064 487 M CA 1.864 57.216 55.300 0.086 0.000 1.102 487 M CB -0.551 32.085 32.600 0.060 0.000 1.369 487 M HN 0.603 nan 8.290 nan 0.000 0.408 488 N N 1.278 120.002 118.700 0.040 0.000 2.142 488 N HA -0.096 4.642 4.740 -0.003 0.000 0.186 488 N C 1.336 176.863 175.510 0.028 0.000 1.023 488 N CA 1.501 54.559 53.050 0.013 0.000 0.852 488 N CB -0.200 38.269 38.487 -0.029 0.000 0.998 488 N HN 0.334 nan 8.380 nan 0.000 0.424 489 I N -0.424 120.189 120.570 0.072 0.000 2.252 489 I HA -0.199 3.969 4.170 -0.003 0.000 0.245 489 I C 2.026 178.180 176.117 0.062 0.000 1.102 489 I CA 0.636 61.992 61.300 0.093 0.000 1.385 489 I CB -0.256 37.874 38.000 0.217 0.000 1.064 489 I HN 0.014 nan 8.210 nan 0.000 0.414 490 V N 0.554 120.537 119.914 0.116 0.000 2.295 490 V HA -0.281 3.838 4.120 -0.003 0.000 0.246 490 V C 2.521 178.621 176.094 0.009 0.000 1.049 490 V CA 2.495 64.820 62.300 0.041 0.000 1.024 490 V CB -0.939 30.939 31.823 0.091 0.000 0.648 490 V HN 0.461 nan 8.190 nan 0.000 0.447 491 T N -0.506 114.060 114.554 0.020 0.000 2.746 491 T HA -0.186 4.162 4.350 -0.003 0.000 0.267 491 T C 1.964 176.648 174.700 -0.026 0.000 1.039 491 T CA 2.046 64.144 62.100 -0.002 0.000 1.142 491 T CB -0.379 68.491 68.868 0.003 0.000 0.866 491 T HN 0.556 nan 8.240 nan 0.000 0.444 492 T N 2.544 117.083 114.554 -0.024 0.000 2.708 492 T HA 0.018 4.366 4.350 -0.003 0.000 0.266 492 T C 1.986 176.639 174.700 -0.077 0.000 1.037 492 T CA 0.943 63.019 62.100 -0.040 0.000 1.146 492 T CB -0.459 68.395 68.868 -0.023 0.000 0.865 492 T HN 0.257 nan 8.240 nan 0.000 0.435 493 L N 0.524 121.694 121.223 -0.088 0.000 2.027 493 L HA -0.041 4.297 4.340 -0.003 0.000 0.206 493 L C 2.740 179.538 176.870 -0.120 0.000 1.074 493 L CA 0.933 55.697 54.840 -0.126 0.000 0.745 493 L CB -0.732 41.232 42.059 -0.158 0.000 0.898 493 L HN 0.145 nan 8.230 nan 0.000 0.433 494 V N 0.244 120.115 119.914 -0.071 0.000 2.427 494 V HA -0.202 3.916 4.120 -0.003 0.000 0.248 494 V C 2.113 178.125 176.094 -0.137 0.000 1.051 494 V CA 1.849 64.113 62.300 -0.059 0.000 1.048 494 V CB -0.397 31.425 31.823 -0.001 0.000 0.666 494 V HN 0.489 nan 8.190 nan 0.000 0.456 495 N N 0.572 119.200 118.700 -0.120 0.000 2.396 495 N HA 0.036 4.774 4.740 -0.003 0.000 0.180 495 N C 1.751 177.181 175.510 -0.132 0.000 1.028 495 N CA 1.350 54.321 53.050 -0.131 0.000 0.893 495 N CB -0.293 38.141 38.487 -0.089 0.000 0.967 495 N HN 0.603 nan 8.380 nan 0.000 0.440 496 A N 0.617 123.339 122.820 -0.162 0.000 1.873 496 A HA -0.056 4.262 4.320 -0.003 0.000 0.215 496 A C 2.418 179.894 177.584 -0.180 0.000 1.186 496 A CA 1.112 53.036 52.037 -0.188 0.000 0.616 496 A CB -0.799 17.995 19.000 -0.342 0.000 0.823 496 A HN 0.058 nan 8.150 nan 0.000 0.442 497 V N 0.340 120.077 119.914 -0.295 0.000 2.282 497 V HA -0.308 3.810 4.120 -0.003 0.000 0.249 497 V C 2.557 178.604 176.094 -0.079 0.000 1.057 497 V CA 2.222 64.484 62.300 -0.062 0.000 1.032 497 V CB -0.801 31.008 31.823 -0.023 0.000 0.645 497 V HN 0.572 nan 8.190 nan 0.000 0.447 498 L N -0.463 120.612 121.223 -0.247 0.000 2.156 498 L HA -0.123 4.215 4.340 -0.003 0.000 0.208 498 L C 2.556 179.325 176.870 -0.168 0.000 1.095 498 L CA 1.524 56.154 54.840 -0.351 0.000 0.770 498 L CB -0.524 41.260 42.059 -0.459 0.000 0.914 498 L HN 0.450 nan 8.230 nan 0.000 0.439 499 E N 0.828 120.977 120.200 -0.085 0.000 2.106 499 E HA -0.279 4.069 4.350 -0.003 0.000 0.192 499 E C 2.118 178.738 176.600 0.033 0.000 0.984 499 E CA 1.160 57.548 56.400 -0.019 0.000 0.806 499 E CB 0.223 29.926 29.700 0.004 0.000 0.750 499 E HN 0.125 nan 8.360 nan 0.000 0.458 500 K N 0.618 121.072 120.400 0.091 0.000 2.062 500 K HA -0.119 4.199 4.320 -0.003 0.000 0.205 500 K C 2.033 178.664 176.600 0.052 0.000 1.051 500 K CA 0.833 57.186 56.287 0.111 0.000 0.941 500 K CB -0.517 32.132 32.500 0.247 0.000 0.719 500 K HN 0.195 nan 8.250 nan 0.000 0.440 501 L N 1.050 122.291 121.223 0.031 0.000 2.056 501 L HA -0.091 4.247 4.340 -0.003 0.000 0.207 501 L C 1.375 178.260 176.870 0.025 0.000 1.078 501 L CA 1.966 56.811 54.840 0.009 0.000 0.749 501 L CB -0.832 41.195 42.059 -0.053 0.000 0.901 501 L HN 0.185 nan 8.230 nan 0.000 0.433 502 D N -1.025 119.384 120.400 0.016 0.000 2.104 502 D HA -0.208 4.431 4.640 -0.003 0.000 0.194 502 D C 2.412 178.817 176.300 0.175 0.000 0.994 502 D CA 1.562 55.644 54.000 0.136 0.000 0.830 502 D CB -0.232 40.615 40.800 0.077 0.000 0.959 502 D HN 0.412 nan 8.370 nan 0.000 0.452 503 S N 0.126 115.875 115.700 0.083 0.000 2.359 503 S HA -0.176 4.292 4.470 -0.003 0.000 0.224 503 S C 1.384 175.984 174.600 -0.000 0.000 1.035 503 S CA 1.519 59.742 58.200 0.039 0.000 1.018 503 S CB -0.193 63.022 63.200 0.025 0.000 0.876 503 S HN 0.097 nan 8.310 nan 0.000 0.448 504 D N 0.494 120.893 120.400 -0.002 0.000 2.219 504 D HA -0.028 4.610 4.640 -0.003 0.000 0.205 504 D C 1.798 178.066 176.300 -0.054 0.000 0.970 504 D CA 1.601 55.582 54.000 -0.031 0.000 0.851 504 D CB -0.482 40.302 40.800 -0.027 0.000 0.943 504 D HN 0.688 nan 8.370 nan 0.000 0.488 505 T N -2.176 112.366 114.554 -0.021 0.000 3.145 505 T HA 0.086 4.434 4.350 -0.003 0.000 0.255 505 T C 1.276 175.858 174.700 -0.196 0.000 1.039 505 T CA -0.028 62.031 62.100 -0.068 0.000 0.928 505 T CB -0.074 68.810 68.868 0.027 0.000 1.029 505 T HN -0.010 nan 8.240 nan 0.000 0.554 506 S N 0.072 115.601 115.700 -0.284 0.000 2.597 506 S HA 0.173 4.642 4.470 -0.003 0.000 0.224 506 S C 0.573 174.908 174.600 -0.441 0.000 0.955 506 S CA -0.660 57.148 58.200 -0.653 0.000 0.933 506 S CB -0.290 62.648 63.200 -0.437 0.000 0.788 506 S HN 0.597 nan 8.310 nan 0.000 0.488 507 Q N 1.874 121.507 119.800 -0.278 0.000 2.389 507 Q HA 0.307 4.645 4.340 -0.003 0.000 0.244 507 Q C -0.688 175.216 176.000 -0.159 0.000 1.056 507 Q CA -0.742 54.955 55.803 -0.176 0.000 0.908 507 Q CB 0.389 29.062 28.738 -0.108 0.000 1.273 507 Q HN 0.479 nan 8.270 nan 0.000 0.471 508 L N 5.104 126.234 121.223 -0.156 0.000 2.660 508 L HA 0.065 4.403 4.340 -0.003 0.000 0.272 508 L C 1.109 177.947 176.870 -0.052 0.000 1.194 508 L CA 2.294 57.067 54.840 -0.112 0.000 0.945 508 L CB -0.002 42.005 42.059 -0.086 0.000 1.212 508 L HN 0.912 nan 8.230 nan 0.000 0.490 509 G N 1.229 110.015 108.800 -0.022 0.000 2.199 509 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.254 509 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.254 509 G C 0.613 175.537 174.900 0.040 0.000 0.982 509 G CA 0.801 45.911 45.100 0.016 0.000 0.632 509 G HN 1.069 nan 8.290 nan 0.000 0.529 510 K N -1.183 119.235 120.400 0.029 0.000 2.509 510 K HA 0.594 4.912 4.320 -0.003 0.000 0.205 510 K C 2.188 178.847 176.600 0.099 0.000 1.336 510 K CA 1.921 58.244 56.287 0.061 0.000 0.912 510 K CB -0.373 32.139 32.500 0.019 0.000 1.568 510 K HN 1.192 nan 8.250 nan 0.000 0.475 511 T N -0.340 114.192 114.554 -0.037 0.000 3.085 511 T HA 0.069 4.417 4.350 -0.003 0.000 0.264 511 T C 0.773 175.221 174.700 -0.422 0.000 1.019 511 T CA 0.721 62.693 62.100 -0.214 0.000 0.910 511 T CB 0.100 68.866 68.868 -0.170 0.000 1.059 511 T HN 0.440 nan 8.240 nan 0.000 0.542 512 D N 1.210 121.485 120.400 -0.209 0.000 2.328 512 D HA -0.070 4.568 4.640 -0.003 0.000 0.226 512 D C 1.529 177.817 176.300 -0.020 0.000 1.066 512 D CA -0.249 53.667 54.000 -0.141 0.000 0.861 512 D CB -0.737 39.960 40.800 -0.171 0.000 0.912 512 D HN 0.658 nan 8.370 nan 0.000 0.521 513 Y N -0.424 119.917 120.300 0.068 0.000 2.256 513 Y HA 0.035 4.583 4.550 -0.003 0.000 0.288 513 Y C 1.842 177.800 175.900 0.097 0.000 1.155 513 Y CA 0.836 58.979 58.100 0.072 0.000 1.203 513 Y CB -0.782 37.706 38.460 0.047 0.000 0.980 513 Y HN -0.026 nan 8.280 nan 0.000 0.530 514 S N -0.443 115.065 115.700 -0.321 0.000 2.583 514 S HA 0.169 4.637 4.470 -0.003 0.000 0.239 514 S C -0.175 174.449 174.600 0.041 0.000 0.966 514 S CA -0.695 57.465 58.200 -0.065 0.000 0.973 514 S CB -0.957 62.139 63.200 -0.173 0.000 0.794 514 S HN 0.386 nan 8.310 nan 0.000 0.463 515 F N 3.378 123.265 119.950 -0.104 0.000 2.666 515 F HA 0.303 4.829 4.527 -0.003 0.000 0.362 515 F C -0.200 175.585 175.800 -0.026 0.000 1.190 515 F CA -1.565 56.393 58.000 -0.069 0.000 1.328 515 F CB -0.835 38.123 39.000 -0.070 0.000 1.682 515 F HN 0.039 nan 8.300 nan 0.000 0.623 516 D N 1.920 122.259 120.400 -0.103 0.000 2.399 516 D HA -0.025 4.614 4.640 -0.003 0.000 0.241 516 D C 1.415 177.584 176.300 -0.218 0.000 1.133 516 D CA 0.013 53.957 54.000 -0.093 0.000 0.890 516 D CB 1.049 41.848 40.800 -0.001 0.000 1.201 516 D HN 0.359 nan 8.370 nan 0.000 0.432 517 L N 2.649 123.787 121.223 -0.141 0.000 2.044 517 L HA -0.004 4.335 4.340 -0.003 0.000 0.205 517 L C 0.167 176.971 176.870 -0.109 0.000 1.075 517 L CA 1.425 56.175 54.840 -0.149 0.000 0.747 517 L CB 0.251 42.263 42.059 -0.078 0.000 0.903 517 L HN 0.209 nan 8.230 nan 0.000 0.435 518 V N 2.267 122.151 119.914 -0.050 0.000 2.427 518 V HA 0.509 4.627 4.120 -0.003 0.000 0.286 518 V C 0.116 176.231 176.094 0.036 0.000 1.034 518 V CA -0.794 61.499 62.300 -0.011 0.000 0.893 518 V CB 1.158 32.989 31.823 0.014 0.000 0.982 518 V HN 0.231 nan 8.190 nan 0.000 0.452 519 R N 0.000 120.529 120.500 0.049 0.000 2.786 519 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 519 R CA 0.000 56.210 56.100 0.183 0.000 0.921 519 R CB 0.000 30.208 30.300 -0.153 0.000 0.687 519 R HN 0.000 nan 8.270 nan 0.000 0.535