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 1zmb_1_B DATA FIRST_RESID 2 DATA SEQUENCE VKSFLXLGQS NXAGRGFINE VPXIYNERIQ XLRNGRWQXX TEPINYDRPV DATA SEQUENCE SGISLAGSFA DAWSQKNQED IIGLIPCAEG GSSIDEWALD GVLFRHALTE DATA SEQUENCE AKFAXESSEL TGILWHQGES DSLNGNYKVY YKKLLLIIEA LRKELNVPDI DATA SEQUENCE PIIIGGLGDF LGKERFGKGC TEYNFINKEL QKFAFEQDNC YFVTASGLTC DATA SEQUENCE NPDGIHIDAI SQRKFGLRYF EAFFNRKHVL EPLINENELL NLNYARTHTK DATA SEQUENCE AEKIYIKSXD FALGKISYDE FTSELXKINN DLE 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.023 176.094 -0.118 0.000 1.182 2 V CA 0.000 62.203 62.300 -0.162 0.000 1.235 2 V CB 0.000 31.588 31.823 -0.392 0.000 1.184 3 K N 3.070 123.413 120.400 -0.094 0.000 2.264 3 K HA 0.659 4.978 4.320 -0.001 0.000 0.277 3 K C 0.259 176.759 176.600 -0.166 0.000 1.067 3 K CA -0.019 56.242 56.287 -0.043 0.000 0.900 3 K CB 1.392 34.017 32.500 0.208 0.000 1.124 3 K HN 0.902 nan 8.250 nan 0.000 0.469 4 S N 2.100 117.704 115.700 -0.159 0.000 2.585 4 S HA 0.633 5.102 4.470 -0.001 0.000 0.277 4 S C -0.500 173.982 174.600 -0.197 0.000 1.241 4 S CA -0.725 57.444 58.200 -0.051 0.000 1.041 4 S CB 0.508 63.817 63.200 0.182 0.000 0.987 4 S HN 0.324 nan 8.310 nan 0.000 0.512 5 F N 1.505 121.436 119.950 -0.033 0.000 2.539 5 F HA 0.464 4.991 4.527 -0.001 0.000 0.328 5 F C -0.099 175.686 175.800 -0.025 0.000 1.148 5 F CA -0.998 56.965 58.000 -0.063 0.000 0.940 5 F CB 1.626 40.523 39.000 -0.173 0.000 1.194 5 F HN 0.571 nan 8.300 nan 0.000 0.438 9 G N 0.681 108.998 108.800 -0.804 0.000 2.302 9 G HA2 0.052 4.011 3.960 -0.001 0.000 0.276 9 G HA3 0.052 4.011 3.960 -0.001 0.000 0.276 9 G C -1.753 173.054 174.900 -0.154 0.000 1.316 9 G CA -0.459 44.132 45.100 -0.848 0.000 0.988 9 G HN 0.582 nan 8.290 nan 0.000 0.479 10 Q N -1.013 118.733 119.800 -0.091 0.000 2.270 10 Q HA 0.536 4.875 4.340 -0.001 0.000 0.167 10 Q C 2.350 178.399 176.000 0.081 0.000 1.023 10 Q CA 0.183 56.039 55.803 0.089 0.000 1.070 10 Q CB 0.695 29.503 28.738 0.117 0.000 1.504 10 Q HN 0.831 nan 8.270 nan 0.000 0.536 11 S N -0.853 114.914 115.700 0.111 0.000 2.419 11 S HA -0.097 4.372 4.470 -0.001 0.000 0.233 11 S C 0.533 175.131 174.600 -0.004 0.000 1.016 11 S CA 0.713 58.938 58.200 0.041 0.000 0.974 11 S CB -0.363 62.890 63.200 0.088 0.000 0.786 11 S HN 0.418 nan 8.310 nan 0.000 0.492 15 G N -0.807 107.920 108.800 -0.121 0.000 3.322 15 G HA2 0.149 4.109 3.960 -0.001 0.000 0.686 15 G HA3 0.149 4.109 3.960 -0.001 0.000 0.686 15 G C -0.388 174.399 174.900 -0.188 0.000 1.015 15 G CA 0.033 45.050 45.100 -0.139 0.000 0.826 15 G HN 0.701 nan 8.290 nan 0.000 0.538 16 R N 0.977 121.321 120.500 -0.260 0.000 2.572 16 R HA 0.353 4.693 4.340 -0.001 0.000 0.370 16 R C 1.551 177.637 176.300 -0.357 0.000 1.005 16 R CA 0.289 56.180 56.100 -0.350 0.000 1.146 16 R CB 0.453 30.339 30.300 -0.690 0.000 1.390 16 R HN 1.182 nan 8.270 nan 0.000 0.553 17 G N 0.048 108.675 108.800 -0.288 0.000 2.491 17 G HA2 0.138 4.098 3.960 -0.001 0.000 0.242 17 G HA3 0.138 4.098 3.960 -0.001 0.000 0.242 17 G C -0.391 174.364 174.900 -0.241 0.000 1.266 17 G CA -0.360 44.534 45.100 -0.343 0.000 0.844 17 G HN 0.187 nan 8.290 nan 0.000 0.571 18 F N 2.014 121.929 119.950 -0.058 0.000 2.502 18 F HA 0.084 4.611 4.527 -0.001 0.000 0.371 18 F C 1.880 177.649 175.800 -0.052 0.000 1.083 18 F CA -0.948 57.021 58.000 -0.052 0.000 1.174 18 F CB 0.951 39.923 39.000 -0.047 0.000 1.096 18 F HN 0.534 nan 8.300 nan 0.000 0.545 19 I N 0.837 121.484 120.570 0.129 0.000 2.850 19 I HA -0.225 3.945 4.170 -0.001 0.000 0.266 19 I C 1.458 177.587 176.117 0.020 0.000 1.257 19 I CA 1.451 62.773 61.300 0.037 0.000 1.465 19 I CB -0.891 37.114 38.000 0.007 0.000 1.091 19 I HN 0.599 nan 8.210 nan 0.000 0.467 20 N N 0.092 118.822 118.700 0.049 0.000 2.336 20 N HA -0.006 4.733 4.740 -0.001 0.000 0.189 20 N C 1.215 176.736 175.510 0.019 0.000 1.113 20 N CA 0.296 53.354 53.050 0.013 0.000 0.858 20 N CB -0.289 38.195 38.487 -0.005 0.000 0.970 20 N HN 0.546 nan 8.380 nan 0.000 0.471 21 E N -0.486 119.742 120.200 0.046 0.000 2.498 21 E HA 0.180 4.530 4.350 -0.001 0.000 0.203 21 E C -0.750 175.848 176.600 -0.003 0.000 1.013 21 E CA -0.138 56.285 56.400 0.038 0.000 0.927 21 E CB 1.117 30.871 29.700 0.090 0.000 1.012 21 E HN 0.125 nan 8.360 nan 0.000 0.482 22 V N 2.078 121.971 119.914 -0.036 0.000 2.925 22 V HA 0.305 4.425 4.120 -0.001 0.000 0.311 22 V C -2.240 173.749 176.094 -0.176 0.000 1.104 22 V CA -2.110 60.137 62.300 -0.089 0.000 0.954 22 V CB 2.193 33.987 31.823 -0.048 0.000 1.022 22 V HN 0.031 nan 8.190 nan 0.000 0.427 26 Y N 4.222 124.488 120.300 -0.058 0.000 2.575 26 Y HA 0.557 5.106 4.550 -0.001 0.000 0.326 26 Y C -0.010 175.819 175.900 -0.118 0.000 0.979 26 Y CA -1.530 56.493 58.100 -0.128 0.000 1.286 26 Y CB 0.300 38.621 38.460 -0.231 0.000 1.093 26 Y HN 0.398 nan 8.280 nan 0.000 0.501 27 N N 3.364 122.095 118.700 0.052 0.000 2.491 27 N HA 0.072 4.811 4.740 -0.001 0.000 0.274 27 N C 0.707 176.196 175.510 -0.035 0.000 1.023 27 N CA -0.358 52.713 53.050 0.035 0.000 0.902 27 N CB 1.302 39.811 38.487 0.038 0.000 1.267 27 N HN 0.908 nan 8.380 nan 0.000 0.503 28 E N 2.114 122.286 120.200 -0.047 0.000 2.401 28 E HA -0.151 4.199 4.350 -0.001 0.000 0.199 28 E C 0.833 177.403 176.600 -0.050 0.000 1.023 28 E CA 0.911 57.260 56.400 -0.084 0.000 0.859 28 E CB 0.201 29.864 29.700 -0.063 0.000 0.780 28 E HN 0.358 nan 8.360 nan 0.000 0.523 29 R N 0.278 120.768 120.500 -0.017 0.000 2.334 29 R HA 0.330 4.670 4.340 -0.001 0.000 0.216 29 R C -0.029 176.259 176.300 -0.021 0.000 0.905 29 R CA -0.072 56.030 56.100 0.004 0.000 1.064 29 R CB 0.417 30.749 30.300 0.054 0.000 1.046 29 R HN 0.159 nan 8.270 nan 0.000 0.508 30 I N 1.006 121.548 120.570 -0.048 0.000 2.378 30 I HA 0.259 4.429 4.170 -0.001 0.000 0.291 30 I C -0.204 175.867 176.117 -0.077 0.000 0.992 30 I CA -0.530 60.721 61.300 -0.082 0.000 1.154 30 I CB 1.825 39.786 38.000 -0.064 0.000 1.315 30 I HN 0.068 nan 8.210 nan 0.000 0.448 34 R N 4.188 124.588 120.500 -0.166 0.000 2.310 34 R HA 0.448 4.788 4.340 -0.001 0.000 0.324 34 R C -0.071 176.130 176.300 -0.165 0.000 0.955 34 R CA -0.396 55.636 56.100 -0.113 0.000 0.830 34 R CB 1.099 31.365 30.300 -0.057 0.000 1.154 34 R HN 0.825 nan 8.270 nan 0.000 0.458 35 N N 1.090 119.690 118.700 -0.166 0.000 2.678 35 N HA -0.280 4.460 4.740 -0.001 0.000 0.268 35 N C 0.668 175.974 175.510 -0.340 0.000 1.010 35 N CA 1.366 54.283 53.050 -0.222 0.000 0.784 35 N CB -1.345 37.050 38.487 -0.154 0.000 0.905 35 N HN 0.945 nan 8.380 nan 0.000 0.552 36 G N -1.262 107.274 108.800 -0.440 0.000 2.284 36 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.247 36 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.247 36 G C 0.141 174.800 174.900 -0.401 0.000 1.012 36 G CA 0.600 45.386 45.100 -0.524 0.000 0.618 36 G HN 1.077 nan 8.290 nan 0.000 0.521 37 R N -1.014 119.261 120.500 -0.374 0.000 2.939 37 R HA 0.670 5.010 4.340 -0.001 0.000 0.254 37 R C -0.706 175.320 176.300 -0.456 0.000 1.123 37 R CA -1.262 54.603 56.100 -0.392 0.000 1.020 37 R CB 0.811 31.020 30.300 -0.152 0.000 1.206 37 R HN 0.178 nan 8.270 nan 0.000 0.491 38 W N 0.330 121.634 121.300 0.006 0.000 2.315 38 W HA 0.348 5.007 4.660 -0.001 0.000 0.316 38 W C 0.301 176.819 176.519 -0.001 0.000 1.211 38 W CA -0.027 57.319 57.345 0.002 0.000 1.201 38 W CB 1.116 30.579 29.460 0.006 0.000 1.184 38 W HN 0.459 nan 8.180 nan 0.000 0.544 43 E N 2.809 122.989 120.200 -0.032 0.000 2.392 43 E HA 0.247 4.596 4.350 -0.001 0.000 0.264 43 E C -2.259 174.313 176.600 -0.046 0.000 1.024 43 E CA -1.541 54.837 56.400 -0.037 0.000 0.903 43 E CB 0.248 29.921 29.700 -0.046 0.000 0.963 43 E HN 0.268 nan 8.360 nan 0.000 0.432 44 P HA 0.011 nan 4.420 nan 0.000 0.267 44 P C 0.051 177.353 177.300 0.003 0.000 1.209 44 P CA 0.322 63.424 63.100 0.003 0.000 0.763 44 P CB 0.454 32.207 31.700 0.088 0.000 0.816 45 I N 1.753 122.328 120.570 0.009 0.000 2.339 45 I HA -0.091 4.078 4.170 -0.001 0.000 0.245 45 I C 1.003 177.146 176.117 0.044 0.000 1.096 45 I CA 0.963 62.272 61.300 0.014 0.000 1.408 45 I CB -0.214 37.782 38.000 -0.006 0.000 1.092 45 I HN 0.329 nan 8.210 nan 0.000 0.423 46 N N 0.256 118.984 118.700 0.047 0.000 3.105 46 N HA 0.061 4.801 4.740 -0.001 0.000 0.256 46 N C -0.550 175.025 175.510 0.108 0.000 1.174 46 N CA -0.327 52.759 53.050 0.060 0.000 1.030 46 N CB -0.046 38.451 38.487 0.016 0.000 1.305 46 N HN 0.160 nan 8.380 nan 0.000 0.509 47 Y N 2.632 122.918 120.300 -0.023 0.000 2.724 47 Y HA 0.023 4.573 4.550 -0.001 0.000 0.354 47 Y C 0.878 176.761 175.900 -0.029 0.000 1.270 47 Y CA -0.282 57.801 58.100 -0.028 0.000 1.902 47 Y CB 0.074 38.519 38.460 -0.025 0.000 1.981 47 Y HN 0.575 nan 8.280 nan 0.000 0.428 48 D N 1.059 121.385 120.400 -0.124 0.000 2.333 48 D HA -0.016 4.623 4.640 -0.001 0.000 0.208 48 D C 0.239 176.382 176.300 -0.262 0.000 0.984 48 D CA 0.479 54.386 54.000 -0.155 0.000 0.873 48 D CB 0.367 41.121 40.800 -0.078 0.000 0.935 48 D HN 0.250 nan 8.370 nan 0.000 0.521 49 R N 0.087 120.358 120.500 -0.382 0.000 2.740 49 R HA 0.277 4.617 4.340 -0.001 0.000 0.273 49 R C -2.167 173.788 176.300 -0.574 0.000 0.998 49 R CA -1.617 54.259 56.100 -0.373 0.000 0.900 49 R CB 1.501 31.679 30.300 -0.204 0.000 1.223 49 R HN -0.170 nan 8.270 nan 0.000 0.466 50 P HA -0.069 nan 4.420 nan 0.000 0.231 50 P C 0.970 178.238 177.300 -0.053 0.000 1.158 50 P CA 0.914 63.855 63.100 -0.264 0.000 0.763 50 P CB 0.296 31.935 31.700 -0.102 0.000 0.805 51 V N -4.680 115.179 119.914 -0.092 0.000 3.621 51 V HA 0.224 4.344 4.120 -0.001 0.000 0.285 51 V C 0.757 176.845 176.094 -0.011 0.000 1.346 51 V CA -0.314 61.975 62.300 -0.018 0.000 1.104 51 V CB -0.980 30.821 31.823 -0.037 0.000 0.913 51 V HN -0.139 nan 8.190 nan 0.000 0.432 52 S N 1.504 117.194 115.700 -0.016 0.000 2.552 52 S HA 0.534 5.003 4.470 -0.001 0.000 0.289 52 S C 0.788 175.425 174.600 0.063 0.000 1.304 52 S CA 0.621 58.829 58.200 0.013 0.000 1.063 52 S CB 0.959 64.211 63.200 0.086 0.000 0.848 52 S HN 0.891 nan 8.310 nan 0.000 0.499 53 G N 1.764 110.559 108.800 -0.008 0.000 3.310 53 G HA2 0.469 4.429 3.960 -0.001 0.000 0.174 53 G HA3 0.469 4.429 3.960 -0.001 0.000 0.174 53 G C -0.589 174.290 174.900 -0.036 0.000 1.097 53 G CA -0.683 44.416 45.100 -0.002 0.000 0.795 53 G HN 0.550 nan 8.290 nan 0.000 0.670 54 I N 1.937 122.473 120.570 -0.056 0.000 2.598 54 I HA 0.275 4.445 4.170 -0.001 0.000 0.284 54 I C 0.722 176.791 176.117 -0.079 0.000 1.140 54 I CA 0.316 61.578 61.300 -0.062 0.000 1.420 54 I CB 0.622 38.586 38.000 -0.060 0.000 1.387 54 I HN 0.244 nan 8.210 nan 0.000 0.553 55 S N 4.833 120.490 115.700 -0.071 0.000 2.664 55 S HA 0.525 4.994 4.470 -0.001 0.000 0.304 55 S C 0.851 175.395 174.600 -0.093 0.000 1.099 55 S CA -0.796 57.347 58.200 -0.094 0.000 1.003 55 S CB 1.392 64.533 63.200 -0.099 0.000 1.092 55 S HN 0.463 nan 8.310 nan 0.000 0.525 56 L N 1.617 122.753 121.223 -0.146 0.000 2.492 56 L HA 0.493 4.833 4.340 -0.001 0.000 0.223 56 L C 1.967 178.718 176.870 -0.198 0.000 1.132 56 L CA 1.506 56.248 54.840 -0.163 0.000 0.850 56 L CB -0.988 40.878 42.059 -0.321 0.000 0.966 56 L HN 0.591 nan 8.230 nan 0.000 0.454 57 A N 0.690 123.374 122.820 -0.226 0.000 2.168 57 A HA 0.224 4.543 4.320 -0.001 0.000 0.215 57 A C 2.250 179.793 177.584 -0.069 0.000 1.152 57 A CA 0.941 52.855 52.037 -0.205 0.000 0.716 57 A CB -1.149 17.714 19.000 -0.227 0.000 0.794 57 A HN 0.499 nan 8.150 nan 0.000 0.465 58 G N 0.388 109.156 108.800 -0.054 0.000 2.424 58 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.214 58 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.214 58 G C 1.982 176.878 174.900 -0.008 0.000 1.202 58 G CA 1.513 46.595 45.100 -0.030 0.000 0.793 58 G HN 0.812 nan 8.290 nan 0.000 0.534 59 S N 0.101 115.810 115.700 0.015 0.000 2.423 59 S HA -0.045 4.424 4.470 -0.001 0.000 0.231 59 S C 2.126 176.711 174.600 -0.025 0.000 1.014 59 S CA 1.181 59.385 58.200 0.006 0.000 0.965 59 S CB -0.498 62.722 63.200 0.034 0.000 0.785 59 S HN 0.315 nan 8.310 nan 0.000 0.495 60 F N 2.973 122.834 119.950 -0.149 0.000 2.095 60 F HA -0.004 4.523 4.527 -0.001 0.000 0.298 60 F C 2.505 178.130 175.800 -0.291 0.000 1.104 60 F CA 1.251 59.145 58.000 -0.176 0.000 1.232 60 F CB -0.769 38.106 39.000 -0.209 0.000 0.987 60 F HN 0.302 nan 8.300 nan 0.000 0.475 61 A N -0.564 122.220 122.820 -0.061 0.000 1.929 61 A HA -0.169 4.151 4.320 -0.001 0.000 0.216 61 A C 1.908 179.391 177.584 -0.169 0.000 1.176 61 A CA 1.749 53.676 52.037 -0.183 0.000 0.628 61 A CB -1.074 17.848 19.000 -0.130 0.000 0.816 61 A HN 0.469 nan 8.150 nan 0.000 0.444 62 D N 0.014 120.328 120.400 -0.143 0.000 2.117 62 D HA -0.042 4.597 4.640 -0.001 0.000 0.197 62 D C 2.036 178.194 176.300 -0.236 0.000 0.987 62 D CA 1.554 55.482 54.000 -0.120 0.000 0.829 62 D CB -0.180 40.581 40.800 -0.064 0.000 0.961 62 D HN 0.328 nan 8.370 nan 0.000 0.460 63 A N -0.759 121.813 122.820 -0.413 0.000 1.968 63 A HA -0.077 4.243 4.320 -0.001 0.000 0.217 63 A C 2.145 179.087 177.584 -1.070 0.000 1.169 63 A CA 1.131 52.765 52.037 -0.671 0.000 0.638 63 A CB -1.246 17.308 19.000 -0.742 0.000 0.812 63 A HN 0.547 nan 8.150 nan 0.000 0.446 64 W N 1.654 122.162 121.300 -1.320 0.000 2.418 64 W HA -0.185 4.475 4.660 -0.001 0.000 0.292 64 W C 2.438 178.691 176.519 -0.445 0.000 1.213 64 W CA 2.028 58.742 57.345 -1.052 0.000 1.283 64 W CB 0.021 29.027 29.460 -0.757 0.000 1.119 64 W HN 0.400 nan 8.180 nan 0.000 0.542 65 S N -0.322 115.440 115.700 0.104 0.000 2.474 65 S HA -0.189 4.281 4.470 -0.001 0.000 0.235 65 S C 1.514 176.034 174.600 -0.134 0.000 0.997 65 S CA 1.244 59.505 58.200 0.101 0.000 0.949 65 S CB -0.492 62.786 63.200 0.130 0.000 0.766 65 S HN 0.535 nan 8.310 nan 0.000 0.517 66 Q N 0.232 119.899 119.800 -0.222 0.000 2.331 66 Q HA 0.193 4.532 4.340 -0.001 0.000 0.203 66 Q C 1.468 177.322 176.000 -0.243 0.000 0.944 66 Q CA 0.522 56.202 55.803 -0.205 0.000 0.892 66 Q CB 0.078 28.694 28.738 -0.203 0.000 0.983 66 Q HN 0.365 nan 8.270 nan 0.000 0.482 67 K N 0.365 120.554 120.400 -0.351 0.000 2.374 67 K HA 0.138 4.458 4.320 -0.001 0.000 0.196 67 K C -0.110 176.283 176.600 -0.346 0.000 1.023 67 K CA 0.249 56.330 56.287 -0.343 0.000 1.103 67 K CB 0.676 32.898 32.500 -0.463 0.000 0.848 67 K HN 0.123 nan 8.250 nan 0.000 0.528 68 N N 1.230 119.666 118.700 -0.439 0.000 2.716 68 N HA 0.063 4.803 4.740 -0.001 0.000 0.245 68 N C -0.035 175.321 175.510 -0.256 0.000 1.495 68 N CA -0.026 52.758 53.050 -0.442 0.000 0.759 68 N CB 1.553 39.469 38.487 -0.951 0.000 1.261 68 N HN -0.132 nan 8.380 nan 0.000 0.515 69 Q N 0.417 120.130 119.800 -0.144 0.000 2.439 69 Q HA -0.024 4.315 4.340 -0.001 0.000 0.211 69 Q C 1.277 177.258 176.000 -0.031 0.000 0.978 69 Q CA 1.272 57.034 55.803 -0.069 0.000 0.897 69 Q CB 0.286 28.992 28.738 -0.054 0.000 0.956 69 Q HN 0.553 nan 8.270 nan 0.000 0.483 70 E N -0.374 119.804 120.200 -0.036 0.000 2.079 70 E HA -0.017 4.333 4.350 -0.001 0.000 0.191 70 E C 0.011 176.641 176.600 0.049 0.000 0.961 70 E CA 0.424 56.827 56.400 0.005 0.000 0.823 70 E CB 0.325 30.026 29.700 0.001 0.000 0.789 70 E HN 0.339 nan 8.360 nan 0.000 0.459 71 D N 0.459 120.912 120.400 0.088 0.000 2.451 71 D HA 0.274 4.914 4.640 -0.001 0.000 0.259 71 D C -0.118 176.363 176.300 0.303 0.000 1.201 71 D CA -0.331 53.791 54.000 0.203 0.000 1.028 71 D CB 1.342 42.332 40.800 0.317 0.000 1.095 71 D HN -0.018 nan 8.370 nan 0.000 0.539 72 I N -0.788 119.917 120.570 0.226 0.000 2.509 72 I HA 0.434 4.604 4.170 -0.001 0.000 0.293 72 I C -1.064 174.967 176.117 -0.142 0.000 1.020 72 I CA -0.712 60.638 61.300 0.084 0.000 1.088 72 I CB 1.726 39.691 38.000 -0.058 0.000 1.267 72 I HN 0.304 nan 8.210 nan 0.000 0.430 73 I N 6.704 127.046 120.570 -0.380 0.000 2.331 73 I HA 0.700 4.870 4.170 -0.001 0.000 0.292 73 I C 0.100 175.927 176.117 -0.483 0.000 0.998 73 I CA -0.234 60.629 61.300 -0.727 0.000 1.267 73 I CB 0.778 38.042 38.000 -1.226 0.000 1.386 73 I HN 0.874 nan 8.210 nan 0.000 0.476 74 G N 7.967 116.460 108.800 -0.513 0.000 2.372 74 G HA2 0.576 4.536 3.960 -0.001 0.000 0.323 74 G HA3 0.576 4.536 3.960 -0.001 0.000 0.323 74 G C -1.057 173.843 174.900 0.001 0.000 1.152 74 G CA -0.636 44.088 45.100 -0.626 0.000 0.906 74 G HN 0.563 nan 8.290 nan 0.000 0.460 75 L N 2.276 123.640 121.223 0.234 0.000 2.309 75 L HA 0.506 4.845 4.340 -0.001 0.000 0.282 75 L C -0.194 176.864 176.870 0.314 0.000 1.036 75 L CA -0.705 54.268 54.840 0.221 0.000 0.806 75 L CB 1.869 43.977 42.059 0.081 0.000 1.220 75 L HN 0.362 nan 8.230 nan 0.000 0.429 76 I N 4.707 125.401 120.570 0.208 0.000 2.428 76 I HA 0.258 4.427 4.170 -0.001 0.000 0.279 76 I C -2.121 174.041 176.117 0.076 0.000 1.040 76 I CA -1.727 59.646 61.300 0.122 0.000 1.171 76 I CB 1.238 39.308 38.000 0.117 0.000 1.312 76 I HN 0.351 nan 8.210 nan 0.000 0.470 77 P HA 0.122 nan 4.420 nan 0.000 0.274 77 P C -0.098 177.257 177.300 0.091 0.000 1.291 77 P CA -0.101 63.034 63.100 0.058 0.000 0.815 77 P CB 0.733 32.464 31.700 0.052 0.000 0.897 78 C N 3.261 122.633 119.300 0.119 0.000 3.245 78 C HA 0.475 4.935 4.460 -0.001 0.000 0.254 78 C C 0.964 176.134 174.990 0.301 0.000 1.931 78 C CA -0.290 58.853 59.018 0.210 0.000 1.726 78 C CB -0.437 27.445 27.740 0.236 0.000 3.348 78 C HN 0.579 nan 8.230 nan 0.000 0.458 79 A N 1.025 123.957 122.820 0.187 0.000 2.309 79 A HA 0.675 4.995 4.320 -0.001 0.000 0.298 79 A C -0.406 177.284 177.584 0.177 0.000 1.165 79 A CA 0.125 52.285 52.037 0.205 0.000 0.821 79 A CB 0.522 19.554 19.000 0.054 0.000 1.102 79 A HN 0.471 nan 8.150 nan 0.000 0.500 80 E N 1.671 122.014 120.200 0.238 0.000 2.165 80 E HA 0.521 4.870 4.350 -0.001 0.000 0.266 80 E C 0.332 176.989 176.600 0.096 0.000 0.889 80 E CA -0.083 56.373 56.400 0.094 0.000 0.756 80 E CB 1.317 31.009 29.700 -0.013 0.000 1.131 80 E HN 0.826 nan 8.360 nan 0.000 0.411 81 G N 2.236 111.061 108.800 0.042 0.000 2.432 81 G HA2 0.377 4.337 3.960 -0.001 0.000 0.239 81 G HA3 0.377 4.337 3.960 -0.001 0.000 0.239 81 G C 0.950 175.894 174.900 0.073 0.000 1.291 81 G CA 0.071 45.207 45.100 0.060 0.000 0.863 81 G HN 1.138 nan 8.290 nan 0.000 0.560 82 G N 0.497 109.363 108.800 0.109 0.000 2.220 82 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.269 82 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.269 82 G C 0.925 175.888 174.900 0.106 0.000 0.977 82 G CA 1.192 46.353 45.100 0.102 0.000 0.634 82 G HN 2.021 nan 8.290 nan 0.000 0.539 83 S N 0.166 115.941 115.700 0.125 0.000 2.562 83 S HA 0.632 5.102 4.470 -0.001 0.000 0.281 83 S C 0.484 175.230 174.600 0.242 0.000 1.333 83 S CA 0.654 58.938 58.200 0.141 0.000 1.052 83 S CB 1.716 65.003 63.200 0.145 0.000 0.884 83 S HN 1.828 nan 8.310 nan 0.000 0.506 84 S N 2.145 117.989 115.700 0.239 0.000 2.704 84 S HA 0.516 4.985 4.470 -0.001 0.000 0.305 84 S C 0.803 175.654 174.600 0.418 0.000 1.107 84 S CA -0.871 57.503 58.200 0.290 0.000 0.993 84 S CB 0.746 64.066 63.200 0.200 0.000 1.110 84 S HN 0.669 nan 8.310 nan 0.000 0.534 85 I N 1.103 121.931 120.570 0.431 0.000 2.248 85 I HA -0.195 3.974 4.170 -0.001 0.000 0.248 85 I C 1.647 177.948 176.117 0.308 0.000 1.107 85 I CA 1.792 63.342 61.300 0.417 0.000 1.373 85 I CB -0.543 37.631 38.000 0.291 0.000 1.055 85 I HN 0.731 nan 8.210 nan 0.000 0.418 86 D N 0.268 120.797 120.400 0.216 0.000 2.178 86 D HA -0.163 4.477 4.640 -0.001 0.000 0.202 86 D C 1.975 178.342 176.300 0.111 0.000 0.974 86 D CA 1.141 55.220 54.000 0.131 0.000 0.841 86 D CB -0.081 40.774 40.800 0.092 0.000 0.953 86 D HN 0.562 nan 8.370 nan 0.000 0.478 87 E N -0.729 119.539 120.200 0.113 0.000 2.347 87 E HA -0.132 4.217 4.350 -0.001 0.000 0.196 87 E C 1.064 177.620 176.600 -0.073 0.000 1.008 87 E CA 0.307 56.701 56.400 -0.011 0.000 0.852 87 E CB -0.067 29.592 29.700 -0.069 0.000 0.783 87 E HN 0.403 nan 8.360 nan 0.000 0.505 88 W N 1.261 122.651 121.300 0.150 0.000 3.388 88 W HA 0.295 4.955 4.660 -0.001 0.000 0.324 88 W C 0.565 177.147 176.519 0.105 0.000 1.250 88 W CA -0.504 56.978 57.345 0.229 0.000 1.809 88 W CB 0.279 29.957 29.460 0.364 0.000 1.083 88 W HN -0.104 nan 8.180 nan 0.000 0.685 89 A N 0.317 123.218 122.820 0.134 0.000 2.507 89 A HA 0.051 4.370 4.320 -0.001 0.000 0.235 89 A C 1.107 178.534 177.584 -0.262 0.000 1.070 89 A CA -0.065 51.939 52.037 -0.055 0.000 0.768 89 A CB 0.521 19.499 19.000 -0.037 0.000 1.011 89 A HN 0.264 nan 8.150 nan 0.000 0.502 90 L N 1.567 122.488 121.223 -0.504 0.000 2.051 90 L HA -0.241 4.098 4.340 -0.001 0.000 0.214 90 L C 2.294 179.010 176.870 -0.257 0.000 1.076 90 L CA 2.498 56.882 54.840 -0.761 0.000 0.758 90 L CB -0.965 40.811 42.059 -0.471 0.000 0.890 90 L HN 0.881 nan 8.230 nan 0.000 0.433 91 D N -0.651 119.677 120.400 -0.120 0.000 2.312 91 D HA -0.037 4.602 4.640 -0.001 0.000 0.211 91 D C 1.267 177.579 176.300 0.020 0.000 0.964 91 D CA 0.691 54.679 54.000 -0.021 0.000 0.877 91 D CB -0.421 40.366 40.800 -0.022 0.000 0.924 91 D HN 0.288 nan 8.370 nan 0.000 0.515 92 G N 0.994 109.803 108.800 0.014 0.000 2.720 92 G HA2 0.073 4.033 3.960 -0.001 0.000 0.237 92 G HA3 0.073 4.033 3.960 -0.001 0.000 0.237 92 G C 0.947 175.887 174.900 0.068 0.000 1.239 92 G CA 0.025 45.142 45.100 0.030 0.000 0.847 92 G HN 0.138 nan 8.290 nan 0.000 0.593 93 V N 1.444 121.361 119.914 0.004 0.000 2.535 93 V HA -0.040 4.080 4.120 -0.001 0.000 0.246 93 V C 2.468 178.562 176.094 0.001 0.000 1.045 93 V CA 1.867 64.175 62.300 0.014 0.000 1.058 93 V CB -0.341 31.465 31.823 -0.030 0.000 0.689 93 V HN 0.649 nan 8.190 nan 0.000 0.461 94 L N -1.704 119.432 121.223 -0.145 0.000 2.610 94 L HA 0.217 4.557 4.340 -0.001 0.000 0.232 94 L C 1.889 178.634 176.870 -0.208 0.000 1.149 94 L CA 1.592 56.263 54.840 -0.281 0.000 0.872 94 L CB -1.666 40.025 42.059 -0.613 0.000 0.992 94 L HN 0.315 nan 8.230 nan 0.000 0.447 95 F N 0.440 120.329 119.950 -0.103 0.000 2.383 95 F HA 0.197 4.724 4.527 -0.001 0.000 0.287 95 F C 2.464 178.370 175.800 0.176 0.000 1.069 95 F CA 0.562 58.683 58.000 0.200 0.000 1.402 95 F CB 0.110 39.259 39.000 0.248 0.000 1.116 95 F HN -0.122 nan 8.300 nan 0.000 0.549 96 R N -0.792 119.913 120.500 0.343 0.000 2.189 96 R HA -0.137 4.203 4.340 -0.001 0.000 0.218 96 R C 2.187 178.556 176.300 0.116 0.000 1.074 96 R CA 1.130 57.366 56.100 0.226 0.000 0.991 96 R CB -0.664 29.758 30.300 0.204 0.000 0.883 96 R HN 0.438 nan 8.270 nan 0.000 0.457 97 H N 0.277 119.370 119.070 0.038 0.000 2.436 97 H HA 0.088 4.644 4.556 -0.001 0.000 0.294 97 H C 1.731 177.075 175.328 0.025 0.000 1.048 97 H CA 1.279 57.343 56.048 0.026 0.000 1.353 97 H CB 0.353 30.114 29.762 -0.001 0.000 1.414 97 H HN 0.207 nan 8.280 nan 0.000 0.536 98 A N 1.321 124.172 122.820 0.052 0.000 1.898 98 A HA -0.077 4.243 4.320 -0.001 0.000 0.216 98 A C 2.731 180.259 177.584 -0.094 0.000 1.181 98 A CA 0.896 52.946 52.037 0.020 0.000 0.620 98 A CB -0.775 18.298 19.000 0.122 0.000 0.819 98 A HN 0.381 nan 8.150 nan 0.000 0.442 99 L N -0.042 121.086 121.223 -0.158 0.000 1.989 99 L HA -0.206 4.134 4.340 -0.001 0.000 0.211 99 L C 3.106 179.929 176.870 -0.078 0.000 1.071 99 L CA 2.035 56.798 54.840 -0.129 0.000 0.749 99 L CB -1.118 40.886 42.059 -0.092 0.000 0.890 99 L HN 0.665 nan 8.230 nan 0.000 0.431 100 T N -3.446 111.064 114.554 -0.074 0.000 2.788 100 T HA -0.180 4.170 4.350 -0.001 0.000 0.268 100 T C 1.729 176.471 174.700 0.069 0.000 1.044 100 T CA 1.084 63.161 62.100 -0.039 0.000 1.139 100 T CB -0.243 68.626 68.868 0.001 0.000 0.867 100 T HN 0.227 nan 8.240 nan 0.000 0.454 101 E N 1.649 121.821 120.200 -0.048 0.000 2.072 101 E HA 0.039 4.389 4.350 -0.001 0.000 0.191 101 E C 2.699 179.316 176.600 0.030 0.000 0.985 101 E CA 1.310 57.701 56.400 -0.015 0.000 0.801 101 E CB -0.783 28.854 29.700 -0.105 0.000 0.750 101 E HN 0.690 nan 8.360 nan 0.000 0.452 102 A N 1.915 124.734 122.820 -0.002 0.000 1.858 102 A HA -0.225 4.095 4.320 -0.001 0.000 0.216 102 A C 2.096 179.688 177.584 0.014 0.000 1.190 102 A CA 1.823 53.867 52.037 0.012 0.000 0.617 102 A CB -0.426 18.569 19.000 -0.010 0.000 0.827 102 A HN 0.139 nan 8.150 nan 0.000 0.443 103 K N -1.471 118.910 120.400 -0.032 0.000 2.063 103 K HA -0.144 4.176 4.320 -0.001 0.000 0.208 103 K C 1.665 178.208 176.600 -0.095 0.000 1.048 103 K CA 1.621 57.855 56.287 -0.089 0.000 0.928 103 K CB -0.389 32.003 32.500 -0.180 0.000 0.713 103 K HN 0.456 nan 8.250 nan 0.000 0.442 104 F N 1.386 121.286 119.950 -0.083 0.000 2.171 104 F HA -0.097 4.429 4.527 -0.001 0.000 0.300 104 F C 1.641 177.370 175.800 -0.118 0.000 1.090 104 F CA 0.599 58.536 58.000 -0.105 0.000 1.293 104 F CB -0.468 38.442 39.000 -0.150 0.000 1.013 104 F HN -0.028 nan 8.300 nan 0.000 0.486 108 S N -0.446 115.368 115.700 0.190 0.000 3.004 108 S HA 0.297 4.767 4.470 -0.001 0.000 0.244 108 S C -0.162 174.634 174.600 0.325 0.000 0.870 108 S CA 0.337 58.692 58.200 0.258 0.000 1.267 108 S CB 0.342 63.735 63.200 0.321 0.000 1.208 108 S HN 0.686 nan 8.310 nan 0.000 0.624 109 S N 0.280 116.131 115.700 0.251 0.000 2.636 109 S HA 0.687 5.157 4.470 -0.001 0.000 0.266 109 S C -2.045 172.622 174.600 0.112 0.000 1.147 109 S CA -0.594 57.708 58.200 0.169 0.000 0.815 109 S CB 1.469 64.808 63.200 0.232 0.000 1.119 109 S HN 0.204 nan 8.310 nan 0.000 0.470 110 E N 0.838 121.072 120.200 0.057 0.000 2.145 110 E HA 0.538 4.888 4.350 -0.001 0.000 0.262 110 E C -1.139 175.455 176.600 -0.010 0.000 0.883 110 E CA -0.708 55.714 56.400 0.037 0.000 0.748 110 E CB 1.183 30.908 29.700 0.043 0.000 1.140 110 E HN 0.676 nan 8.360 nan 0.000 0.417 111 L N 4.737 125.953 121.223 -0.012 0.000 2.597 111 L HA 0.146 4.486 4.340 -0.001 0.000 0.271 111 L C 0.518 177.308 176.870 -0.133 0.000 1.157 111 L CA 1.138 55.931 54.840 -0.079 0.000 0.928 111 L CB 0.271 42.313 42.059 -0.030 0.000 1.216 111 L HN 0.733 nan 8.230 nan 0.000 0.481 112 T N 2.796 117.146 114.554 -0.340 0.000 3.040 112 T HA 0.420 4.770 4.350 -0.001 0.000 0.252 112 T C 0.558 175.105 174.700 -0.254 0.000 1.064 112 T CA 0.421 62.350 62.100 -0.285 0.000 1.110 112 T CB 0.337 69.015 68.868 -0.316 0.000 0.921 112 T HN 0.729 nan 8.240 nan 0.000 0.480 113 G N 0.232 108.665 108.800 -0.613 0.000 2.646 113 G HA2 0.648 4.608 3.960 -0.001 0.000 0.291 113 G HA3 0.648 4.608 3.960 -0.001 0.000 0.291 113 G C -2.040 172.861 174.900 0.003 0.000 1.445 113 G CA -0.803 44.228 45.100 -0.115 0.000 0.814 113 G HN 0.229 nan 8.290 nan 0.000 0.495 114 I N 0.498 121.168 120.570 0.167 0.000 2.447 114 I HA 0.328 4.498 4.170 -0.001 0.000 0.287 114 I C -1.066 175.170 176.117 0.199 0.000 1.023 114 I CA -0.738 60.653 61.300 0.151 0.000 1.083 114 I CB 2.046 40.118 38.000 0.121 0.000 1.245 114 I HN 0.088 nan 8.210 nan 0.000 0.434 115 L N 6.943 128.248 121.223 0.136 0.000 2.272 115 L HA 0.390 4.730 4.340 -0.001 0.000 0.289 115 L C -0.771 176.216 176.870 0.195 0.000 1.032 115 L CA -0.165 54.755 54.840 0.133 0.000 0.810 115 L CB 0.972 42.934 42.059 -0.162 0.000 1.205 115 L HN 0.534 nan 8.230 nan 0.000 0.422 116 W N 5.451 126.816 121.300 0.108 0.000 2.702 116 W HA 0.419 5.079 4.660 -0.001 0.000 0.331 116 W C -1.469 175.150 176.519 0.166 0.000 1.049 116 W CA -0.418 56.950 57.345 0.038 0.000 1.230 116 W CB 1.429 30.863 29.460 -0.042 0.000 1.408 116 W HN 0.581 nan 8.180 nan 0.000 0.492 117 H N 5.925 124.639 119.070 -0.593 0.000 3.240 117 H HA 0.209 4.764 4.556 -0.001 0.000 0.329 117 H C -1.689 173.319 175.328 -0.534 0.000 1.024 117 H CA 0.075 55.938 56.048 -0.309 0.000 1.487 117 H CB 1.728 31.485 29.762 -0.008 0.000 1.909 117 H HN 0.551 nan 8.280 nan 0.000 0.465 118 Q N 2.901 122.316 119.800 -0.641 0.000 2.527 118 Q HA 0.426 4.766 4.340 -0.001 0.000 0.280 118 Q C -0.646 175.312 176.000 -0.071 0.000 0.977 118 Q CA 0.253 55.861 55.803 -0.326 0.000 0.837 118 Q CB 1.661 30.064 28.738 -0.558 0.000 1.454 118 Q HN 0.922 nan 8.270 nan 0.000 0.387 119 G N 2.035 110.843 108.800 0.014 0.000 3.254 119 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.219 119 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.219 119 G C 0.288 175.192 174.900 0.008 0.000 0.964 119 G CA 0.446 45.527 45.100 -0.032 0.000 0.823 119 G HN 0.492 nan 8.290 nan 0.000 0.579 120 E N 1.348 121.582 120.200 0.057 0.000 2.077 120 E HA 0.044 4.394 4.350 -0.001 0.000 0.193 120 E C 2.228 178.880 176.600 0.087 0.000 0.989 120 E CA 1.460 57.904 56.400 0.074 0.000 0.800 120 E CB -0.113 29.643 29.700 0.093 0.000 0.746 120 E HN 0.307 nan 8.360 nan 0.000 0.452 121 S N 0.499 116.264 115.700 0.109 0.000 2.727 121 S HA -0.027 4.443 4.470 -0.001 0.000 0.226 121 S C -0.067 174.609 174.600 0.126 0.000 0.963 121 S CA 0.594 58.865 58.200 0.119 0.000 0.950 121 S CB -0.099 63.184 63.200 0.138 0.000 0.779 121 S HN 0.219 nan 8.310 nan 0.000 0.532 122 D N -0.524 119.943 120.400 0.110 0.000 2.539 122 D HA 0.150 4.789 4.640 -0.001 0.000 0.232 122 D C 0.171 176.523 176.300 0.086 0.000 1.256 122 D CA 0.012 54.081 54.000 0.116 0.000 0.810 122 D CB 0.672 41.558 40.800 0.143 0.000 1.090 122 D HN 0.038 nan 8.370 nan 0.000 0.519 123 S N 0.767 116.514 115.700 0.078 0.000 2.667 123 S HA 0.256 4.725 4.470 -0.001 0.000 0.251 123 S C -0.335 174.320 174.600 0.092 0.000 1.075 123 S CA -0.160 58.094 58.200 0.089 0.000 1.130 123 S CB -0.543 62.727 63.200 0.117 0.000 0.795 123 S HN 0.198 nan 8.310 nan 0.000 0.462 124 L N -2.307 118.970 121.223 0.090 0.000 2.479 124 L HA 0.612 4.951 4.340 -0.001 0.000 0.255 124 L C -0.370 176.536 176.870 0.060 0.000 1.026 124 L CA -1.438 53.441 54.840 0.066 0.000 0.842 124 L CB -0.220 41.873 42.059 0.057 0.000 1.444 124 L HN 0.136 nan 8.230 nan 0.000 0.409 125 N N 0.045 118.763 118.700 0.030 0.000 2.722 125 N HA 0.070 4.810 4.740 -0.001 0.000 0.274 125 N C 0.673 176.177 175.510 -0.010 0.000 0.987 125 N CA 1.637 54.690 53.050 0.006 0.000 0.817 125 N CB -1.636 36.853 38.487 0.002 0.000 0.921 125 N HN 1.961 nan 8.380 nan 0.000 0.565 126 G N 2.128 110.926 108.800 -0.003 0.000 2.561 126 G HA2 -0.473 3.487 3.960 -0.001 0.000 0.289 126 G HA3 -0.473 3.487 3.960 -0.001 0.000 0.289 126 G C 0.485 175.317 174.900 -0.114 0.000 1.169 126 G CA 1.369 46.367 45.100 -0.170 0.000 0.980 126 G HN 1.938 nan 8.290 nan 0.000 0.550 127 N N -0.994 117.605 118.700 -0.168 0.000 2.653 127 N HA -0.400 4.340 4.740 -0.001 0.000 0.248 127 N C 1.138 176.691 175.510 0.071 0.000 1.154 127 N CA 2.990 56.019 53.050 -0.035 0.000 0.780 127 N CB -1.696 36.821 38.487 0.048 0.000 1.155 127 N HN 1.823 nan 8.380 nan 0.000 0.570 128 Y N -1.269 119.079 120.300 0.080 0.000 2.458 128 Y HA 0.429 4.978 4.550 -0.001 0.000 0.254 128 Y C 1.753 177.745 175.900 0.153 0.000 1.120 128 Y CA -0.256 57.914 58.100 0.117 0.000 1.282 128 Y CB 0.007 38.507 38.460 0.065 0.000 1.109 128 Y HN 0.004 nan 8.280 nan 0.000 0.526 129 K N 0.904 121.100 120.400 -0.340 0.000 2.459 129 K HA 0.110 4.430 4.320 -0.001 0.000 0.193 129 K C 0.946 177.542 176.600 -0.007 0.000 1.030 129 K CA 1.086 57.253 56.287 -0.199 0.000 1.026 129 K CB 0.369 32.647 32.500 -0.371 0.000 0.809 129 K HN 0.446 nan 8.250 nan 0.000 0.504 130 V N -3.838 116.109 119.914 0.056 0.000 3.398 130 V HA 0.115 4.234 4.120 -0.001 0.000 0.298 130 V C 1.443 177.629 176.094 0.154 0.000 1.496 130 V CA -0.482 61.868 62.300 0.084 0.000 1.044 130 V CB -0.733 31.111 31.823 0.035 0.000 0.880 130 V HN 0.068 nan 8.190 nan 0.000 0.443 131 Y N 1.145 121.510 120.300 0.109 0.000 2.145 131 Y HA -0.189 4.360 4.550 -0.001 0.000 0.286 131 Y C 2.425 178.380 175.900 0.091 0.000 1.145 131 Y CA 2.520 60.684 58.100 0.107 0.000 1.148 131 Y CB -0.366 38.177 38.460 0.139 0.000 0.981 131 Y HN 0.353 nan 8.280 nan 0.000 0.507 132 Y N 1.959 122.322 120.300 0.104 0.000 2.014 132 Y HA -0.368 4.182 4.550 -0.001 0.000 0.270 132 Y C 2.619 178.497 175.900 -0.037 0.000 1.145 132 Y CA 2.808 60.931 58.100 0.039 0.000 1.106 132 Y CB -0.873 37.678 38.460 0.153 0.000 0.968 132 Y HN 0.282 nan 8.280 nan 0.000 0.484 133 K N -0.336 120.289 120.400 0.376 0.000 2.160 133 K HA -0.262 4.058 4.320 -0.001 0.000 0.206 133 K C 2.021 178.651 176.600 0.049 0.000 1.047 133 K CA 2.030 58.443 56.287 0.210 0.000 0.930 133 K CB -0.291 32.271 32.500 0.103 0.000 0.720 133 K HN 0.140 nan 8.250 nan 0.000 0.450 134 K N 1.187 121.561 120.400 -0.043 0.000 2.031 134 K HA 0.075 4.394 4.320 -0.001 0.000 0.205 134 K C 1.986 178.432 176.600 -0.256 0.000 1.049 134 K CA 0.910 57.119 56.287 -0.130 0.000 0.939 134 K CB -0.272 32.142 32.500 -0.144 0.000 0.717 134 K HN 0.190 nan 8.250 nan 0.000 0.438 135 L N 0.295 121.231 121.223 -0.478 0.000 2.083 135 L HA -0.162 4.178 4.340 -0.001 0.000 0.209 135 L C 2.006 178.611 176.870 -0.442 0.000 1.083 135 L CA 0.868 55.272 54.840 -0.726 0.000 0.752 135 L CB -0.268 41.022 42.059 -1.281 0.000 0.899 135 L HN 0.234 nan 8.230 nan 0.000 0.433 136 L N 0.047 121.193 121.223 -0.129 0.000 2.042 136 L HA -0.261 4.078 4.340 -0.001 0.000 0.210 136 L C 2.310 179.191 176.870 0.019 0.000 1.076 136 L CA 1.861 56.782 54.840 0.134 0.000 0.749 136 L CB -0.576 41.632 42.059 0.248 0.000 0.893 136 L HN 0.190 nan 8.230 nan 0.000 0.432 137 L N -1.481 119.720 121.223 -0.036 0.000 2.141 137 L HA -0.217 4.123 4.340 -0.001 0.000 0.209 137 L C 2.457 179.275 176.870 -0.087 0.000 1.094 137 L CA 1.182 55.989 54.840 -0.054 0.000 0.763 137 L CB -0.487 41.529 42.059 -0.072 0.000 0.908 137 L HN 0.269 nan 8.230 nan 0.000 0.437 138 I N -0.447 120.045 120.570 -0.130 0.000 2.202 138 I HA -0.262 3.908 4.170 -0.001 0.000 0.242 138 I C 2.420 178.555 176.117 0.031 0.000 1.091 138 I CA 1.000 62.251 61.300 -0.081 0.000 1.368 138 I CB -0.173 37.747 38.000 -0.134 0.000 1.058 138 I HN 0.148 nan 8.210 nan 0.000 0.410 139 I N 0.790 121.314 120.570 -0.078 0.000 2.252 139 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 139 I C 2.551 178.698 176.117 0.050 0.000 1.102 139 I CA 1.515 62.805 61.300 -0.016 0.000 1.385 139 I CB -1.248 36.770 38.000 0.030 0.000 1.064 139 I HN 0.399 nan 8.210 nan 0.000 0.414 140 E N 1.329 121.555 120.200 0.042 0.000 2.038 140 E HA -0.245 4.104 4.350 -0.001 0.000 0.195 140 E C 2.260 178.900 176.600 0.066 0.000 1.000 140 E CA 1.784 58.209 56.400 0.042 0.000 0.803 140 E CB 0.037 29.753 29.700 0.026 0.000 0.750 140 E HN 0.408 nan 8.360 nan 0.000 0.448 141 A N 1.009 123.881 122.820 0.086 0.000 1.972 141 A HA -0.131 4.189 4.320 -0.001 0.000 0.219 141 A C 2.231 179.958 177.584 0.239 0.000 1.169 141 A CA 0.989 53.115 52.037 0.148 0.000 0.635 141 A CB -0.541 18.528 19.000 0.116 0.000 0.810 141 A HN 0.336 nan 8.150 nan 0.000 0.446 142 L N -1.122 120.254 121.223 0.255 0.000 2.005 142 L HA -0.188 4.151 4.340 -0.001 0.000 0.207 142 L C 2.947 179.873 176.870 0.094 0.000 1.072 142 L CA 1.538 56.483 54.840 0.174 0.000 0.744 142 L CB -0.444 41.690 42.059 0.125 0.000 0.895 142 L HN 0.375 nan 8.230 nan 0.000 0.433 143 R N -0.109 120.437 120.500 0.076 0.000 2.083 143 R HA -0.227 4.113 4.340 -0.001 0.000 0.237 143 R C 2.303 178.633 176.300 0.050 0.000 1.137 143 R CA 1.677 57.809 56.100 0.053 0.000 0.951 143 R CB -0.317 30.008 30.300 0.042 0.000 0.851 143 R HN 0.291 nan 8.270 nan 0.000 0.434 144 K N 0.900 121.335 120.400 0.057 0.000 1.985 144 K HA -0.166 4.154 4.320 -0.001 0.000 0.210 144 K C 1.972 178.603 176.600 0.052 0.000 1.047 144 K CA 1.396 57.712 56.287 0.049 0.000 0.932 144 K CB 0.082 32.612 32.500 0.050 0.000 0.716 144 K HN -0.006 nan 8.250 nan 0.000 0.439 145 E N 0.798 121.043 120.200 0.075 0.000 2.058 145 E HA -0.186 4.163 4.350 -0.001 0.000 0.194 145 E C 1.924 178.548 176.600 0.040 0.000 0.997 145 E CA 1.251 57.694 56.400 0.070 0.000 0.801 145 E CB -0.107 29.663 29.700 0.117 0.000 0.746 145 E HN 0.418 nan 8.360 nan 0.000 0.450 146 L N 0.535 121.780 121.223 0.036 0.000 2.611 146 L HA 0.124 4.463 4.340 -0.001 0.000 0.229 146 L C 0.582 177.463 176.870 0.019 0.000 1.137 146 L CA -0.140 54.711 54.840 0.017 0.000 0.901 146 L CB -0.560 41.505 42.059 0.011 0.000 1.098 146 L HN 0.201 nan 8.230 nan 0.000 0.456 147 N N 1.243 119.958 118.700 0.024 0.000 2.714 147 N HA -0.169 4.570 4.740 -0.001 0.000 0.253 147 N C -0.373 175.151 175.510 0.023 0.000 1.024 147 N CA 0.299 53.362 53.050 0.022 0.000 0.726 147 N CB -0.213 38.284 38.487 0.017 0.000 0.908 147 N HN 0.217 nan 8.380 nan 0.000 0.542 148 V N -1.576 118.355 119.914 0.028 0.000 2.462 148 V HA 0.358 4.477 4.120 -0.001 0.000 0.257 148 V C -1.400 174.715 176.094 0.035 0.000 0.944 148 V CA -0.962 61.356 62.300 0.031 0.000 0.903 148 V CB 1.154 32.995 31.823 0.030 0.000 1.128 148 V HN 0.048 nan 8.190 nan 0.000 0.486 149 P HA -0.027 nan 4.420 nan 0.000 0.230 149 P C 0.184 177.499 177.300 0.026 0.000 1.158 149 P CA 1.524 64.639 63.100 0.025 0.000 0.769 149 P CB 0.280 31.992 31.700 0.019 0.000 0.807 150 D N -1.231 119.190 120.400 0.036 0.000 2.538 150 D HA 0.073 4.713 4.640 -0.001 0.000 0.241 150 D C 0.951 177.296 176.300 0.075 0.000 1.297 150 D CA -0.496 53.531 54.000 0.044 0.000 0.804 150 D CB -1.186 39.634 40.800 0.033 0.000 1.122 150 D HN 0.248 nan 8.370 nan 0.000 0.519 151 I N -0.867 119.754 120.570 0.086 0.000 2.692 151 I HA 0.337 4.507 4.170 -0.001 0.000 0.284 151 I C -2.237 173.994 176.117 0.189 0.000 1.159 151 I CA -1.835 59.544 61.300 0.132 0.000 1.423 151 I CB 0.366 38.428 38.000 0.104 0.000 1.380 151 I HN -0.276 nan 8.210 nan 0.000 0.580 152 P HA 0.246 nan 4.420 nan 0.000 0.271 152 P C -0.694 176.849 177.300 0.405 0.000 1.226 152 P CA 0.242 63.589 63.100 0.412 0.000 0.765 152 P CB 0.942 32.951 31.700 0.515 0.000 0.835 153 I N 4.963 125.709 120.570 0.294 0.000 2.330 153 I HA 0.237 4.406 4.170 -0.001 0.000 0.289 153 I C 0.296 176.585 176.117 0.287 0.000 1.001 153 I CA -0.919 60.531 61.300 0.250 0.000 1.193 153 I CB 0.918 39.003 38.000 0.141 0.000 1.345 153 I HN 0.163 nan 8.210 nan 0.000 0.461 154 I N 8.043 128.810 120.570 0.328 0.000 2.353 154 I HA 0.368 4.537 4.170 -0.001 0.000 0.293 154 I C -0.172 176.063 176.117 0.196 0.000 0.992 154 I CA -0.060 61.394 61.300 0.256 0.000 1.268 154 I CB 1.031 39.157 38.000 0.211 0.000 1.387 154 I HN 0.300 nan 8.210 nan 0.000 0.478 155 I N 5.038 125.683 120.570 0.125 0.000 2.436 155 I HA 0.614 4.783 4.170 -0.001 0.000 0.289 155 I C 0.507 176.649 176.117 0.042 0.000 1.010 155 I CA -0.501 60.935 61.300 0.226 0.000 1.098 155 I CB 1.764 39.950 38.000 0.310 0.000 1.266 155 I HN 0.641 nan 8.210 nan 0.000 0.434 156 G N 3.228 112.122 108.800 0.156 0.000 2.437 156 G HA2 0.634 4.593 3.960 -0.001 0.000 0.319 156 G HA3 0.634 4.593 3.960 -0.001 0.000 0.319 156 G C 0.011 175.108 174.900 0.327 0.000 1.158 156 G CA -0.557 44.651 45.100 0.179 0.000 0.899 156 G HN 0.766 nan 8.290 nan 0.000 0.502 157 G N -1.056 107.917 108.800 0.288 0.000 2.557 157 G HA2 0.516 4.476 3.960 -0.001 0.000 0.292 157 G HA3 0.516 4.476 3.960 -0.001 0.000 0.292 157 G C -0.211 174.894 174.900 0.342 0.000 1.237 157 G CA -0.825 44.518 45.100 0.406 0.000 0.978 157 G HN 0.615 nan 8.290 nan 0.000 0.498 158 L N 0.247 121.597 121.223 0.211 0.000 2.343 158 L HA 0.481 4.820 4.340 -0.001 0.000 0.275 158 L C 1.229 178.017 176.870 -0.138 0.000 1.056 158 L CA -0.947 53.943 54.840 0.082 0.000 0.804 158 L CB 1.266 43.355 42.059 0.050 0.000 1.203 158 L HN 0.640 nan 8.230 nan 0.000 0.440 159 G N 0.325 108.856 108.800 -0.448 0.000 2.484 159 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.235 159 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.235 159 G C 0.344 174.563 174.900 -1.134 0.000 1.282 159 G CA -0.367 44.176 45.100 -0.928 0.000 0.857 159 G HN 0.781 nan 8.290 nan 0.000 0.571 160 D N 1.303 121.301 120.400 -0.670 0.000 2.363 160 D HA -0.071 4.569 4.640 -0.001 0.000 0.226 160 D C 1.929 177.928 176.300 -0.502 0.000 1.020 160 D CA 0.675 54.388 54.000 -0.478 0.000 0.892 160 D CB 0.063 40.829 40.800 -0.057 0.000 0.900 160 D HN 0.592 nan 8.370 nan 0.000 0.531 161 F N -0.129 119.658 119.950 -0.271 0.000 2.615 161 F HA 0.169 4.696 4.527 -0.001 0.000 0.297 161 F C 1.027 176.685 175.800 -0.237 0.000 1.124 161 F CA -0.357 57.531 58.000 -0.187 0.000 1.451 161 F CB -0.770 38.155 39.000 -0.125 0.000 1.103 161 F HN -0.262 nan 8.300 nan 0.000 0.569 162 L N 1.410 122.210 121.223 -0.705 0.000 2.492 162 L HA 0.227 4.566 4.340 -0.001 0.000 0.280 162 L C 1.566 178.320 176.870 -0.192 0.000 1.240 162 L CA 0.691 55.266 54.840 -0.442 0.000 0.831 162 L CB -0.321 41.322 42.059 -0.694 0.000 1.100 162 L HN 0.524 nan 8.230 nan 0.000 0.505 163 G N 1.132 109.936 108.800 0.006 0.000 2.305 163 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.287 163 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.287 163 G C 0.551 175.503 174.900 0.087 0.000 1.036 163 G CA 0.947 46.107 45.100 0.100 0.000 0.887 163 G HN 0.844 nan 8.290 nan 0.000 0.505 164 K N -1.638 118.802 120.400 0.067 0.000 2.826 164 K HA 0.199 4.518 4.320 -0.001 0.000 0.195 164 K C 0.335 176.969 176.600 0.055 0.000 1.516 164 K CA -0.066 56.260 56.287 0.065 0.000 1.213 164 K CB 0.686 33.229 32.500 0.071 0.000 1.762 164 K HN 0.189 nan 8.250 nan 0.000 0.583 165 E N 1.265 121.504 120.200 0.065 0.000 2.227 165 E HA 0.237 4.587 4.350 -0.001 0.000 0.268 165 E C -0.172 176.459 176.600 0.053 0.000 0.907 165 E CA -0.571 55.861 56.400 0.054 0.000 0.786 165 E CB 1.036 30.771 29.700 0.058 0.000 1.191 165 E HN 0.186 nan 8.360 nan 0.000 0.411 166 R N 1.533 122.045 120.500 0.021 0.000 3.291 166 R HA -0.351 3.988 4.340 -0.001 0.000 0.644 166 R C 1.430 177.695 176.300 -0.059 0.000 0.243 166 R CA 2.129 58.207 56.100 -0.036 0.000 1.743 166 R CB -1.752 28.558 30.300 0.018 0.000 0.711 166 R HN 0.604 nan 8.270 nan 0.000 0.591 167 F N 1.356 121.299 119.950 -0.011 0.000 2.346 167 F HA -0.029 4.497 4.527 -0.001 0.000 0.301 167 F C 2.515 178.299 175.800 -0.027 0.000 1.070 167 F CA 1.879 59.863 58.000 -0.027 0.000 1.407 167 F CB -0.361 38.603 39.000 -0.059 0.000 1.072 167 F HN 0.667 nan 8.300 nan 0.000 0.543 168 G N -1.329 107.558 108.800 0.144 0.000 3.020 168 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.217 168 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.217 168 G C 1.468 176.410 174.900 0.070 0.000 1.144 168 G CA -0.158 45.004 45.100 0.104 0.000 0.760 168 G HN 0.229 nan 8.290 nan 0.000 0.548 169 K N 0.612 121.042 120.400 0.050 0.000 2.211 169 K HA -0.032 4.288 4.320 -0.001 0.000 0.204 169 K C 2.319 178.943 176.600 0.040 0.000 1.047 169 K CA 1.290 57.600 56.287 0.038 0.000 0.935 169 K CB -0.276 32.230 32.500 0.011 0.000 0.728 169 K HN 0.210 nan 8.250 nan 0.000 0.452 170 G N -0.575 108.247 108.800 0.035 0.000 2.650 170 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.214 170 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.214 170 G C 0.288 175.225 174.900 0.061 0.000 1.136 170 G CA 0.150 45.273 45.100 0.039 0.000 0.789 170 G HN 0.322 nan 8.290 nan 0.000 0.536 171 C N 2.631 121.978 119.300 0.078 0.000 2.700 171 C HA 0.328 4.787 4.460 -0.001 0.000 0.529 171 C C 2.053 177.150 174.990 0.179 0.000 1.093 171 C CA -0.110 58.974 59.018 0.110 0.000 1.320 171 C CB -1.507 26.287 27.740 0.090 0.000 1.478 171 C HN 0.477 nan 8.230 nan 0.000 0.598 172 T N -2.886 111.751 114.554 0.138 0.000 3.100 172 T HA 0.038 4.387 4.350 -0.001 0.000 0.253 172 T C 0.836 175.602 174.700 0.109 0.000 1.118 172 T CA 0.791 62.981 62.100 0.150 0.000 1.058 172 T CB -0.077 68.840 68.868 0.082 0.000 0.953 172 T HN 0.685 nan 8.240 nan 0.000 0.515 173 E N 0.404 120.656 120.200 0.087 0.000 2.499 173 E HA 0.174 4.524 4.350 -0.001 0.000 0.199 173 E C 0.778 177.395 176.600 0.029 0.000 1.016 173 E CA -0.371 56.042 56.400 0.021 0.000 0.933 173 E CB 0.012 29.681 29.700 -0.051 0.000 1.050 173 E HN 0.821 nan 8.360 nan 0.000 0.462 174 Y N -0.037 120.275 120.300 0.020 0.000 2.165 174 Y HA -0.218 4.332 4.550 -0.001 0.000 0.286 174 Y C 1.784 177.658 175.900 -0.043 0.000 1.155 174 Y CA 1.504 59.585 58.100 -0.031 0.000 1.164 174 Y CB -0.631 37.789 38.460 -0.067 0.000 0.978 174 Y HN -0.034 nan 8.280 nan 0.000 0.513 175 N N -0.246 117.892 118.700 -0.937 0.000 2.381 175 N HA -0.131 4.609 4.740 -0.001 0.000 0.182 175 N C 1.111 176.342 175.510 -0.466 0.000 1.025 175 N CA 1.223 53.849 53.050 -0.707 0.000 0.888 175 N CB -0.494 37.477 38.487 -0.861 0.000 0.965 175 N HN 0.398 nan 8.380 nan 0.000 0.438 176 F N -0.032 119.634 119.950 -0.473 0.000 2.367 176 F HA 0.068 4.594 4.527 -0.001 0.000 0.298 176 F C 1.887 177.464 175.800 -0.373 0.000 1.094 176 F CA 0.370 58.040 58.000 -0.550 0.000 1.409 176 F CB 0.005 38.340 39.000 -1.107 0.000 1.064 176 F HN 0.098 nan 8.300 nan 0.000 0.528 177 I N -0.098 120.403 120.570 -0.115 0.000 2.406 177 I HA -0.225 3.945 4.170 -0.001 0.000 0.249 177 I C 1.833 177.876 176.117 -0.123 0.000 1.122 177 I CA 1.188 62.401 61.300 -0.146 0.000 1.431 177 I CB -1.366 36.510 38.000 -0.207 0.000 1.087 177 I HN 0.207 nan 8.210 nan 0.000 0.424 178 N N 0.875 119.520 118.700 -0.091 0.000 2.104 178 N HA -0.238 4.502 4.740 -0.001 0.000 0.190 178 N C 1.748 177.143 175.510 -0.193 0.000 1.024 178 N CA 1.224 54.238 53.050 -0.060 0.000 0.853 178 N CB 0.014 38.502 38.487 0.002 0.000 1.008 178 N HN 0.212 nan 8.380 nan 0.000 0.424 179 K N 0.989 121.271 120.400 -0.196 0.000 2.057 179 K HA -0.083 4.236 4.320 -0.001 0.000 0.207 179 K C 1.758 178.290 176.600 -0.114 0.000 1.049 179 K CA 0.966 57.141 56.287 -0.186 0.000 0.931 179 K CB 0.139 32.523 32.500 -0.193 0.000 0.714 179 K HN 0.138 nan 8.250 nan 0.000 0.440 180 E N 0.388 120.580 120.200 -0.015 0.000 2.150 180 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 180 E C 2.032 178.669 176.600 0.062 0.000 0.985 180 E CA 0.842 57.326 56.400 0.139 0.000 0.814 180 E CB -0.104 29.764 29.700 0.280 0.000 0.752 180 E HN 0.321 nan 8.360 nan 0.000 0.466 181 L N 0.574 121.776 121.223 -0.036 0.000 2.027 181 L HA -0.214 4.126 4.340 -0.001 0.000 0.206 181 L C 2.670 179.364 176.870 -0.295 0.000 1.074 181 L CA 1.258 56.077 54.840 -0.035 0.000 0.745 181 L CB -0.416 41.710 42.059 0.111 0.000 0.898 181 L HN 0.114 nan 8.230 nan 0.000 0.433 182 Q N -0.007 119.372 119.800 -0.702 0.000 2.002 182 Q HA -0.277 4.062 4.340 -0.001 0.000 0.204 182 Q C 2.278 177.389 176.000 -1.482 0.000 0.988 182 Q CA 1.907 56.953 55.803 -1.261 0.000 0.843 182 Q CB -0.169 27.991 28.738 -0.965 0.000 0.908 182 Q HN 0.278 nan 8.270 nan 0.000 0.420 183 K N 0.185 120.181 120.400 -0.673 0.000 2.034 183 K HA -0.243 4.077 4.320 -0.001 0.000 0.214 183 K C 1.970 178.442 176.600 -0.212 0.000 1.051 183 K CA 1.659 57.772 56.287 -0.290 0.000 0.931 183 K CB -0.336 32.230 32.500 0.110 0.000 0.715 183 K HN 0.149 nan 8.250 nan 0.000 0.446 184 F N 1.161 120.923 119.950 -0.314 0.000 2.091 184 F HA -0.269 4.258 4.527 -0.001 0.000 0.299 184 F C 2.111 177.693 175.800 -0.364 0.000 1.103 184 F CA 1.861 59.573 58.000 -0.480 0.000 1.228 184 F CB -0.466 38.130 39.000 -0.672 0.000 0.984 184 F HN 0.162 nan 8.300 nan 0.000 0.477 185 A N 0.257 122.912 122.820 -0.275 0.000 1.877 185 A HA -0.159 4.161 4.320 -0.001 0.000 0.216 185 A C 2.040 179.555 177.584 -0.115 0.000 1.186 185 A CA 1.867 53.783 52.037 -0.202 0.000 0.620 185 A CB -1.430 17.492 19.000 -0.129 0.000 0.822 185 A HN 0.410 nan 8.150 nan 0.000 0.443 186 F N 0.352 120.252 119.950 -0.085 0.000 2.102 186 F HA -0.090 4.436 4.527 -0.001 0.000 0.298 186 F C 2.373 178.160 175.800 -0.022 0.000 1.105 186 F CA 1.202 59.201 58.000 -0.001 0.000 1.239 186 F CB -1.300 37.671 39.000 -0.048 0.000 0.991 186 F HN 0.307 nan 8.300 nan 0.000 0.474 187 E N -0.443 119.810 120.200 0.089 0.000 2.072 187 E HA -0.118 4.232 4.350 -0.001 0.000 0.191 187 E C 0.764 177.292 176.600 -0.120 0.000 0.985 187 E CA 0.602 57.010 56.400 0.012 0.000 0.801 187 E CB -0.115 29.619 29.700 0.058 0.000 0.750 187 E HN 0.260 nan 8.360 nan 0.000 0.452 188 Q N 1.709 121.312 119.800 -0.329 0.000 2.293 188 Q HA 0.102 4.442 4.340 -0.001 0.000 0.251 188 Q C -0.734 175.102 176.000 -0.274 0.000 0.930 188 Q CA 0.038 55.587 55.803 -0.425 0.000 0.893 188 Q CB 0.700 28.881 28.738 -0.929 0.000 1.215 188 Q HN 0.048 nan 8.270 nan 0.000 0.425 189 D N 1.399 121.679 120.400 -0.200 0.000 2.389 189 D HA 0.051 4.691 4.640 -0.001 0.000 0.247 189 D C 0.023 176.221 176.300 -0.169 0.000 1.128 189 D CA 0.165 54.080 54.000 -0.142 0.000 0.884 189 D CB 0.203 40.955 40.800 -0.081 0.000 1.194 189 D HN 0.485 nan 8.370 nan 0.000 0.441 190 N N -0.278 118.304 118.700 -0.197 0.000 2.754 190 N HA -0.181 4.558 4.740 -0.001 0.000 0.248 190 N C -1.187 174.092 175.510 -0.386 0.000 1.093 190 N CA 0.455 53.383 53.050 -0.203 0.000 0.699 190 N CB -1.175 37.313 38.487 0.001 0.000 1.016 190 N HN 0.272 nan 8.380 nan 0.000 0.552 191 C N 0.755 119.645 119.300 -0.684 0.000 2.441 191 C HA 0.622 5.082 4.460 -0.001 0.000 0.318 191 C C -0.511 174.095 174.990 -0.639 0.000 1.222 191 C CA -0.752 58.004 59.018 -0.436 0.000 1.474 191 C CB 0.231 27.868 27.740 -0.172 0.000 2.125 191 C HN 0.308 nan 8.230 nan 0.000 0.479 192 Y N 1.477 121.936 120.300 0.266 0.000 2.442 192 Y HA 0.579 5.128 4.550 -0.001 0.000 0.344 192 Y C -0.231 175.910 175.900 0.403 0.000 0.976 192 Y CA -0.879 57.454 58.100 0.390 0.000 1.040 192 Y CB 1.009 39.560 38.460 0.152 0.000 1.228 192 Y HN 0.644 nan 8.280 nan 0.000 0.451 193 F N 2.726 122.999 119.950 0.539 0.000 2.379 193 F HA 0.722 5.248 4.527 -0.001 0.000 0.332 193 F C -0.790 175.137 175.800 0.211 0.000 1.096 193 F CA -1.062 57.071 58.000 0.221 0.000 1.105 193 F CB 0.915 39.952 39.000 0.061 0.000 1.189 193 F HN 0.180 nan 8.300 nan 0.000 0.515 194 V N 4.900 124.259 119.914 -0.926 0.000 2.419 194 V HA 0.188 4.307 4.120 -0.001 0.000 0.287 194 V C 0.053 175.727 176.094 -0.702 0.000 1.017 194 V CA -0.889 61.051 62.300 -0.601 0.000 0.844 194 V CB 1.133 32.622 31.823 -0.556 0.000 1.011 194 V HN 0.934 nan 8.190 nan 0.000 0.429 195 T N 3.422 117.755 114.554 -0.367 0.000 2.906 195 T HA 0.311 4.661 4.350 -0.001 0.000 0.320 195 T C 0.980 175.760 174.700 0.133 0.000 1.088 195 T CA 0.673 62.747 62.100 -0.042 0.000 1.120 195 T CB 1.035 70.000 68.868 0.161 0.000 1.000 195 T HN 0.998 nan 8.240 nan 0.000 0.550 196 A N 3.539 126.423 122.820 0.107 0.000 2.535 196 A HA 0.476 4.795 4.320 -0.001 0.000 0.273 196 A C 1.032 178.595 177.584 -0.036 0.000 1.267 196 A CA -0.430 51.567 52.037 -0.067 0.000 0.940 196 A CB 0.091 18.985 19.000 -0.175 0.000 1.101 196 A HN 0.739 nan 8.150 nan 0.000 0.521 197 S N -0.532 115.200 115.700 0.053 0.000 2.559 197 S HA 0.368 4.838 4.470 -0.001 0.000 0.282 197 S C 1.640 176.266 174.600 0.043 0.000 1.336 197 S CA 0.902 59.138 58.200 0.058 0.000 1.037 197 S CB 0.576 63.828 63.200 0.086 0.000 0.853 197 S HN 1.642 nan 8.310 nan 0.000 0.523 198 G N 0.920 109.748 108.800 0.048 0.000 2.353 198 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.258 198 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.258 198 G C 0.132 175.056 174.900 0.041 0.000 1.013 198 G CA 0.319 45.447 45.100 0.047 0.000 0.622 198 G HN 0.617 nan 8.290 nan 0.000 0.535 199 L N 2.312 123.547 121.223 0.019 0.000 2.490 199 L HA 0.423 4.763 4.340 -0.001 0.000 0.274 199 L C 1.392 178.326 176.870 0.107 0.000 1.201 199 L CA 0.577 55.422 54.840 0.008 0.000 0.869 199 L CB 0.394 42.382 42.059 -0.118 0.000 1.123 199 L HN 0.482 nan 8.230 nan 0.000 0.484 200 T N -0.650 113.906 114.554 0.002 0.000 2.937 200 T HA 0.639 4.989 4.350 -0.001 0.000 0.283 200 T C -0.068 174.373 174.700 -0.431 0.000 1.012 200 T CA -0.913 61.120 62.100 -0.112 0.000 0.997 200 T CB 1.884 70.694 68.868 -0.097 0.000 1.136 200 T HN 0.801 nan 8.240 nan 0.000 0.551 201 C N 0.537 119.394 119.300 -0.740 0.000 2.719 201 C HA 0.774 5.234 4.460 -0.001 0.000 0.327 201 C C 0.204 174.917 174.990 -0.462 0.000 1.238 201 C CA -1.207 57.273 59.018 -0.896 0.000 1.727 201 C CB 0.512 27.202 27.740 -1.750 0.000 2.256 201 C HN 0.901 nan 8.230 nan 0.000 0.489 202 N N 1.380 119.855 118.700 -0.375 0.000 2.294 202 N HA 0.291 5.030 4.740 -0.001 0.000 0.248 202 N C -1.659 173.782 175.510 -0.115 0.000 1.300 202 N CA -1.620 51.294 53.050 -0.227 0.000 0.925 202 N CB -0.098 38.206 38.487 -0.306 0.000 1.188 202 N HN 0.499 nan 8.380 nan 0.000 0.512 203 P HA -0.130 nan 4.420 nan 0.000 0.218 203 P C 0.295 177.627 177.300 0.052 0.000 1.148 203 P CA 1.227 64.354 63.100 0.044 0.000 0.822 203 P CB 0.018 31.777 31.700 0.099 0.000 0.784 204 D N -1.321 119.106 120.400 0.046 0.000 2.403 204 D HA -0.039 4.600 4.640 -0.001 0.000 0.227 204 D C 1.430 177.794 176.300 0.107 0.000 0.995 204 D CA 1.034 55.090 54.000 0.093 0.000 0.928 204 D CB -1.366 39.362 40.800 -0.119 0.000 0.887 204 D HN 0.208 nan 8.370 nan 0.000 0.529 205 G N 0.116 108.916 108.800 -0.001 0.000 2.166 205 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.260 205 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.260 205 G C 0.658 175.608 174.900 0.083 0.000 0.986 205 G CA 0.660 45.768 45.100 0.014 0.000 0.683 205 G HN 0.562 nan 8.290 nan 0.000 0.527 206 I N -1.838 118.719 120.570 -0.022 0.000 4.770 206 I HA 0.312 4.482 4.170 -0.001 0.000 0.327 206 I C 0.557 176.688 176.117 0.024 0.000 1.271 206 I CA -0.311 61.011 61.300 0.035 0.000 1.320 206 I CB 0.758 38.671 38.000 -0.145 0.000 1.319 206 I HN 0.225 nan 8.210 nan 0.000 0.462 207 H N 1.959 121.009 119.070 -0.033 0.000 2.467 207 H HA 0.456 5.011 4.556 -0.001 0.000 0.326 207 H C -0.245 174.934 175.328 -0.249 0.000 1.094 207 H CA -0.805 55.186 56.048 -0.095 0.000 1.253 207 H CB 1.465 31.130 29.762 -0.162 0.000 1.439 207 H HN 0.047 nan 8.280 nan 0.000 0.479 208 I N 3.523 124.096 120.570 0.005 0.000 2.648 208 I HA -0.067 4.103 4.170 -0.001 0.000 0.284 208 I C 0.301 176.294 176.117 -0.208 0.000 1.153 208 I CA -0.138 61.087 61.300 -0.125 0.000 1.426 208 I CB 0.263 38.235 38.000 -0.045 0.000 1.381 208 I HN 0.708 nan 8.210 nan 0.000 0.571 209 D N 4.919 125.165 120.400 -0.257 0.000 2.377 209 D HA 0.272 4.912 4.640 -0.001 0.000 0.245 209 D C 0.986 177.180 176.300 -0.177 0.000 1.196 209 D CA -0.318 53.521 54.000 -0.268 0.000 0.962 209 D CB 0.751 41.411 40.800 -0.234 0.000 1.127 209 D HN 0.538 nan 8.370 nan 0.000 0.471 210 A N 0.686 123.402 122.820 -0.172 0.000 1.859 210 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 210 A C 2.215 179.782 177.584 -0.029 0.000 1.198 210 A CA 1.555 53.540 52.037 -0.087 0.000 0.629 210 A CB -0.939 18.028 19.000 -0.055 0.000 0.830 210 A HN 0.654 nan 8.150 nan 0.000 0.446 211 I N 0.302 120.862 120.570 -0.016 0.000 2.118 211 I HA -0.238 3.932 4.170 -0.001 0.000 0.241 211 I C 2.602 178.735 176.117 0.028 0.000 1.070 211 I CA 2.186 63.499 61.300 0.022 0.000 1.327 211 I CB -1.585 36.425 38.000 0.017 0.000 1.034 211 I HN 0.274 nan 8.210 nan 0.000 0.405 212 S N -0.024 115.671 115.700 -0.007 0.000 2.423 212 S HA -0.200 4.270 4.470 -0.001 0.000 0.231 212 S C 1.860 176.483 174.600 0.038 0.000 1.014 212 S CA 0.931 59.129 58.200 -0.003 0.000 0.965 212 S CB -0.194 62.972 63.200 -0.057 0.000 0.785 212 S HN 0.390 nan 8.310 nan 0.000 0.495 213 Q N 1.141 120.958 119.800 0.027 0.000 2.230 213 Q HA 0.108 4.447 4.340 -0.001 0.000 0.202 213 Q C 2.078 178.148 176.000 0.116 0.000 0.963 213 Q CA 1.044 56.895 55.803 0.079 0.000 0.866 213 Q CB -0.012 28.722 28.738 -0.007 0.000 0.931 213 Q HN 0.156 nan 8.270 nan 0.000 0.452 214 R N 0.005 120.562 120.500 0.094 0.000 2.073 214 R HA 0.012 4.352 4.340 -0.001 0.000 0.229 214 R C 1.957 178.335 176.300 0.129 0.000 1.120 214 R CA 1.235 57.400 56.100 0.108 0.000 0.967 214 R CB -0.175 30.207 30.300 0.136 0.000 0.862 214 R HN 0.293 nan 8.270 nan 0.000 0.436 215 K N -0.334 120.150 120.400 0.139 0.000 2.097 215 K HA -0.101 4.219 4.320 -0.001 0.000 0.205 215 K C 1.962 178.724 176.600 0.270 0.000 1.050 215 K CA 0.937 57.319 56.287 0.158 0.000 0.938 215 K CB -0.276 32.302 32.500 0.130 0.000 0.718 215 K HN -0.010 nan 8.250 nan 0.000 0.442 216 F N 1.830 121.835 119.950 0.092 0.000 2.161 216 F HA -0.098 4.428 4.527 -0.001 0.000 0.300 216 F C 2.158 178.095 175.800 0.228 0.000 1.089 216 F CA 1.325 59.414 58.000 0.149 0.000 1.282 216 F CB -0.886 38.162 39.000 0.081 0.000 1.010 216 F HN 0.028 nan 8.300 nan 0.000 0.485 217 G N 0.107 109.036 108.800 0.216 0.000 2.408 217 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.217 217 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.217 217 G C 1.892 176.971 174.900 0.298 0.000 1.150 217 G CA 0.783 45.973 45.100 0.150 0.000 0.776 217 G HN 0.403 nan 8.290 nan 0.000 0.542 218 L N -0.157 121.204 121.223 0.230 0.000 2.046 218 L HA -0.068 4.272 4.340 -0.001 0.000 0.208 218 L C 3.182 180.228 176.870 0.293 0.000 1.077 218 L CA 1.127 56.099 54.840 0.220 0.000 0.747 218 L CB -0.373 41.766 42.059 0.134 0.000 0.896 218 L HN 0.180 nan 8.230 nan 0.000 0.432 219 R N -1.248 119.422 120.500 0.284 0.000 2.120 219 R HA -0.183 4.156 4.340 -0.001 0.000 0.234 219 R C 2.238 178.684 176.300 0.243 0.000 1.123 219 R CA 1.335 57.579 56.100 0.240 0.000 0.975 219 R CB -0.462 29.985 30.300 0.246 0.000 0.866 219 R HN 0.255 nan 8.270 nan 0.000 0.446 220 Y N -0.148 120.254 120.300 0.170 0.000 2.181 220 Y HA -0.218 4.332 4.550 -0.001 0.000 0.288 220 Y C 2.051 178.269 175.900 0.529 0.000 1.146 220 Y CA 1.512 59.756 58.100 0.240 0.000 1.164 220 Y CB -0.363 38.172 38.460 0.125 0.000 0.982 220 Y HN -0.008 nan 8.280 nan 0.000 0.515 221 F N 0.632 120.906 119.950 0.539 0.000 2.186 221 F HA -0.158 4.368 4.527 -0.001 0.000 0.299 221 F C 2.354 178.320 175.800 0.275 0.000 1.090 221 F CA 1.494 59.637 58.000 0.238 0.000 1.307 221 F CB -0.054 38.812 39.000 -0.224 0.000 1.019 221 F HN -0.006 nan 8.300 nan 0.000 0.489 222 E N 0.954 121.273 120.200 0.198 0.000 2.118 222 E HA -0.213 4.137 4.350 -0.001 0.000 0.195 222 E C 2.036 178.644 176.600 0.012 0.000 0.992 222 E CA 1.647 58.090 56.400 0.071 0.000 0.804 222 E CB -0.494 29.280 29.700 0.123 0.000 0.741 222 E HN 0.419 nan 8.360 nan 0.000 0.458 223 A N -0.420 122.445 122.820 0.076 0.000 1.897 223 A HA -0.034 4.286 4.320 -0.001 0.000 0.215 223 A C 2.174 179.724 177.584 -0.058 0.000 1.181 223 A CA 1.165 53.205 52.037 0.006 0.000 0.620 223 A CB -0.850 18.200 19.000 0.082 0.000 0.821 223 A HN 0.443 nan 8.150 nan 0.000 0.443 224 F N -0.566 119.386 119.950 0.003 0.000 2.084 224 F HA -0.110 4.416 4.527 -0.001 0.000 0.296 224 F C 1.903 177.644 175.800 -0.098 0.000 1.111 224 F CA 1.844 59.883 58.000 0.066 0.000 1.224 224 F CB -0.557 38.683 39.000 0.400 0.000 0.991 224 F HN 0.236 nan 8.300 nan 0.000 0.471 225 F N 1.667 121.285 119.950 -0.554 0.000 2.161 225 F HA -0.199 4.327 4.527 -0.001 0.000 0.300 225 F C 1.967 177.453 175.800 -0.522 0.000 1.089 225 F CA 1.956 59.522 58.000 -0.723 0.000 1.282 225 F CB -0.562 37.852 39.000 -0.977 0.000 1.010 225 F HN 0.055 nan 8.300 nan 0.000 0.485 226 N N 0.125 118.584 118.700 -0.401 0.000 2.236 226 N HA 0.065 4.805 4.740 -0.001 0.000 0.196 226 N C -0.199 175.034 175.510 -0.461 0.000 1.114 226 N CA 0.074 52.885 53.050 -0.397 0.000 0.859 226 N CB 0.171 38.536 38.487 -0.203 0.000 0.982 226 N HN 0.199 nan 8.380 nan 0.000 0.493 227 R N 1.211 121.336 120.500 -0.626 0.000 3.188 227 R HA -0.210 4.130 4.340 -0.001 0.000 0.247 227 R C -0.437 175.257 176.300 -1.009 0.000 0.918 227 R CA 0.916 56.403 56.100 -1.023 0.000 0.629 227 R CB -1.426 28.492 30.300 -0.637 0.000 1.087 227 R HN 0.498 nan 8.270 nan 0.000 0.462 228 K N -1.150 118.799 120.400 -0.752 0.000 2.439 228 K HA 0.453 4.773 4.320 -0.001 0.000 0.260 228 K C -0.868 175.659 176.600 -0.121 0.000 1.032 228 K CA -1.191 54.883 56.287 -0.355 0.000 0.882 228 K CB 1.406 33.805 32.500 -0.168 0.000 1.420 228 K HN -0.016 nan 8.250 nan 0.000 0.455 229 H N 0.429 119.632 119.070 0.222 0.000 2.562 229 H HA 0.251 4.806 4.556 -0.001 0.000 0.314 229 H C -0.644 174.801 175.328 0.195 0.000 1.079 229 H CA -0.687 55.540 56.048 0.299 0.000 1.349 229 H CB 1.518 31.521 29.762 0.402 0.000 1.432 229 H HN 0.248 nan 8.280 nan 0.000 0.479 230 V N 6.543 126.625 119.914 0.281 0.000 2.284 230 V HA 0.034 4.154 4.120 -0.001 0.000 0.260 230 V C 1.491 177.707 176.094 0.205 0.000 1.084 230 V CA -0.028 62.378 62.300 0.178 0.000 0.894 230 V CB -0.173 31.714 31.823 0.107 0.000 1.119 230 V HN 0.656 nan 8.190 nan 0.000 0.484 231 L N 2.230 123.596 121.223 0.239 0.000 2.509 231 L HA 0.282 4.622 4.340 -0.001 0.000 0.222 231 L C 0.630 177.611 176.870 0.184 0.000 1.123 231 L CA 0.648 55.643 54.840 0.258 0.000 0.856 231 L CB 0.075 42.273 42.059 0.231 0.000 0.985 231 L HN 0.537 nan 8.230 nan 0.000 0.456 232 E N -0.558 119.729 120.200 0.145 0.000 2.367 232 E HA 0.359 4.709 4.350 -0.001 0.000 0.273 232 E C -2.493 174.173 176.600 0.111 0.000 0.903 232 E CA -1.931 54.538 56.400 0.116 0.000 0.764 232 E CB 1.866 31.622 29.700 0.093 0.000 1.252 232 E HN -0.214 nan 8.360 nan 0.000 0.446 233 P HA 0.093 nan 4.420 nan 0.000 0.271 233 P C -0.674 176.679 177.300 0.088 0.000 1.218 233 P CA -0.542 62.619 63.100 0.102 0.000 0.780 233 P CB 0.541 32.296 31.700 0.091 0.000 0.901 234 L N 3.450 124.728 121.223 0.093 0.000 2.485 234 L HA -0.064 4.276 4.340 -0.001 0.000 0.275 234 L C 2.094 179.000 176.870 0.061 0.000 1.207 234 L CA 0.368 55.253 54.840 0.076 0.000 0.855 234 L CB -0.554 41.553 42.059 0.081 0.000 1.114 234 L HN 0.368 nan 8.230 nan 0.000 0.485 235 I N 1.703 122.303 120.570 0.049 0.000 2.202 235 I HA -0.163 4.007 4.170 -0.001 0.000 0.242 235 I C 1.189 177.326 176.117 0.032 0.000 1.091 235 I CA 1.530 62.854 61.300 0.039 0.000 1.368 235 I CB -1.315 36.705 38.000 0.033 0.000 1.058 235 I HN 0.817 nan 8.210 nan 0.000 0.410 236 N N 1.248 119.964 118.700 0.027 0.000 2.375 236 N HA -0.025 4.715 4.740 -0.001 0.000 0.220 236 N C 1.114 176.631 175.510 0.013 0.000 1.170 236 N CA 0.029 53.089 53.050 0.016 0.000 0.833 236 N CB -0.303 38.189 38.487 0.008 0.000 1.069 236 N HN 0.489 nan 8.380 nan 0.000 0.479 237 E N 0.992 121.208 120.200 0.028 0.000 2.065 237 E HA -0.278 4.071 4.350 -0.001 0.000 0.201 237 E C 1.183 177.789 176.600 0.010 0.000 1.016 237 E CA 1.664 58.083 56.400 0.032 0.000 0.818 237 E CB -0.112 29.620 29.700 0.054 0.000 0.749 237 E HN 0.606 nan 8.360 nan 0.000 0.453 238 N N -0.505 118.204 118.700 0.016 0.000 2.058 238 N HA -0.205 4.534 4.740 -0.001 0.000 0.191 238 N C 1.892 177.393 175.510 -0.015 0.000 1.037 238 N CA 1.067 54.124 53.050 0.012 0.000 0.848 238 N CB -0.074 38.430 38.487 0.027 0.000 1.021 238 N HN 0.050 nan 8.380 nan 0.000 0.422 239 E N 1.239 121.431 120.200 -0.013 0.000 2.150 239 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 239 E C 1.790 178.352 176.600 -0.062 0.000 0.985 239 E CA 0.622 57.006 56.400 -0.026 0.000 0.814 239 E CB -0.243 29.449 29.700 -0.012 0.000 0.752 239 E HN 0.183 nan 8.360 nan 0.000 0.466 240 L N 0.012 121.197 121.223 -0.063 0.000 2.083 240 L HA -0.097 4.243 4.340 -0.001 0.000 0.209 240 L C 2.196 178.960 176.870 -0.177 0.000 1.083 240 L CA 1.465 56.252 54.840 -0.089 0.000 0.752 240 L CB -0.406 41.621 42.059 -0.052 0.000 0.899 240 L HN 0.259 nan 8.230 nan 0.000 0.433 241 L N -1.065 120.022 121.223 -0.227 0.000 2.027 241 L HA -0.189 4.150 4.340 -0.001 0.000 0.206 241 L C 2.245 178.662 176.870 -0.756 0.000 1.074 241 L CA 1.019 55.556 54.840 -0.505 0.000 0.745 241 L CB -0.689 41.131 42.059 -0.399 0.000 0.898 241 L HN 0.314 nan 8.230 nan 0.000 0.433 242 N N 0.100 118.595 118.700 -0.342 0.000 2.205 242 N HA -0.183 4.557 4.740 -0.001 0.000 0.186 242 N C 1.766 177.218 175.510 -0.096 0.000 1.015 242 N CA 1.099 54.083 53.050 -0.109 0.000 0.862 242 N CB -0.260 38.240 38.487 0.023 0.000 0.986 242 N HN 0.139 nan 8.380 nan 0.000 0.429 243 L N 1.601 122.742 121.223 -0.136 0.000 2.083 243 L HA -0.060 4.279 4.340 -0.001 0.000 0.209 243 L C 1.526 178.338 176.870 -0.097 0.000 1.083 243 L CA 1.464 56.249 54.840 -0.091 0.000 0.752 243 L CB -0.605 41.400 42.059 -0.089 0.000 0.899 243 L HN 0.242 nan 8.230 nan 0.000 0.433 244 N N -2.387 116.201 118.700 -0.187 0.000 2.354 244 N HA -0.137 4.602 4.740 -0.001 0.000 0.179 244 N C 1.663 177.199 175.510 0.043 0.000 1.021 244 N CA 0.686 53.662 53.050 -0.124 0.000 0.887 244 N CB -0.072 38.293 38.487 -0.203 0.000 0.974 244 N HN 0.432 nan 8.380 nan 0.000 0.437 245 Y N 0.990 121.302 120.300 0.020 0.000 2.314 245 Y HA 0.002 4.552 4.550 -0.001 0.000 0.293 245 Y C 2.592 178.513 175.900 0.034 0.000 1.129 245 Y CA 0.140 58.270 58.100 0.050 0.000 1.201 245 Y CB 0.078 38.562 38.460 0.040 0.000 0.999 245 Y HN 0.104 nan 8.280 nan 0.000 0.541 246 A N 0.478 123.386 122.820 0.146 0.000 2.066 246 A HA -0.080 4.240 4.320 -0.001 0.000 0.218 246 A C 1.324 178.895 177.584 -0.020 0.000 1.157 246 A CA -0.056 52.011 52.037 0.050 0.000 0.670 246 A CB -0.398 18.618 19.000 0.026 0.000 0.804 246 A HN 0.162 nan 8.150 nan 0.000 0.453 247 R N 1.460 121.954 120.500 -0.010 0.000 2.538 247 R HA -0.026 4.313 4.340 -0.001 0.000 0.273 247 R C -0.760 175.437 176.300 -0.171 0.000 0.967 247 R CA 0.873 56.944 56.100 -0.047 0.000 1.101 247 R CB -0.099 30.207 30.300 0.010 0.000 0.908 247 R HN 0.290 nan 8.270 nan 0.000 0.411 248 T N 5.598 120.062 114.554 -0.150 0.000 2.884 248 T HA 0.149 4.498 4.350 -0.001 0.000 0.298 248 T C -0.112 174.482 174.700 -0.177 0.000 0.998 248 T CA -0.358 61.614 62.100 -0.213 0.000 1.124 248 T CB 0.366 69.172 68.868 -0.103 0.000 0.931 248 T HN 0.403 nan 8.240 nan 0.000 0.531 249 H N 1.673 120.729 119.070 -0.023 0.000 2.562 249 H HA 0.280 4.836 4.556 -0.001 0.000 0.352 249 H C 0.886 176.193 175.328 -0.035 0.000 1.125 249 H CA -0.289 55.735 56.048 -0.040 0.000 1.379 249 H CB 0.510 30.199 29.762 -0.121 0.000 1.464 249 H HN 0.504 nan 8.280 nan 0.000 0.563 250 T N 1.449 116.075 114.554 0.119 0.000 2.766 250 T HA -0.001 4.349 4.350 -0.001 0.000 0.295 250 T C 1.691 176.415 174.700 0.041 0.000 1.024 250 T CA -0.520 61.613 62.100 0.055 0.000 1.018 250 T CB 1.202 70.095 68.868 0.041 0.000 1.002 250 T HN 0.550 nan 8.240 nan 0.000 0.532 251 K N 0.539 120.953 120.400 0.023 0.000 2.057 251 K HA -0.075 4.245 4.320 -0.001 0.000 0.207 251 K C 2.396 179.009 176.600 0.021 0.000 1.049 251 K CA 1.191 57.486 56.287 0.014 0.000 0.931 251 K CB -0.454 32.049 32.500 0.004 0.000 0.714 251 K HN 0.623 nan 8.250 nan 0.000 0.440 252 A N 1.327 124.163 122.820 0.027 0.000 1.933 252 A HA -0.199 4.121 4.320 -0.001 0.000 0.218 252 A C 1.793 179.412 177.584 0.059 0.000 1.175 252 A CA 1.683 53.745 52.037 0.042 0.000 0.628 252 A CB -0.417 18.601 19.000 0.030 0.000 0.814 252 A HN 0.472 nan 8.150 nan 0.000 0.444 253 E N 0.279 120.494 120.200 0.025 0.000 2.028 253 E HA -0.215 4.135 4.350 -0.001 0.000 0.191 253 E C 1.975 178.571 176.600 -0.007 0.000 0.988 253 E CA 1.473 57.870 56.400 -0.005 0.000 0.799 253 E CB -0.290 29.375 29.700 -0.059 0.000 0.755 253 E HN 0.835 nan 8.360 nan 0.000 0.447 254 K N 0.792 121.171 120.400 -0.035 0.000 2.362 254 K HA -0.064 4.256 4.320 -0.001 0.000 0.200 254 K C 1.885 178.493 176.600 0.013 0.000 1.046 254 K CA 1.085 57.340 56.287 -0.052 0.000 0.952 254 K CB -0.103 32.379 32.500 -0.029 0.000 0.753 254 K HN 0.147 nan 8.250 nan 0.000 0.466 255 I N 0.234 120.837 120.570 0.055 0.000 2.716 255 I HA -0.155 4.015 4.170 -0.001 0.000 0.259 255 I C 2.170 178.380 176.117 0.156 0.000 1.172 255 I CA 0.597 61.943 61.300 0.077 0.000 1.478 255 I CB -0.075 37.963 38.000 0.062 0.000 1.104 255 I HN 0.135 nan 8.210 nan 0.000 0.439 256 Y N 2.226 122.546 120.300 0.032 0.000 2.184 256 Y HA -0.186 4.363 4.550 -0.001 0.000 0.290 256 Y C 2.446 178.382 175.900 0.060 0.000 1.129 256 Y CA 1.850 59.981 58.100 0.053 0.000 1.144 256 Y CB -0.043 38.437 38.460 0.033 0.000 0.995 256 Y HN 0.144 nan 8.280 nan 0.000 0.513 257 I N -1.480 119.162 120.570 0.121 0.000 2.454 257 I HA -0.178 3.992 4.170 -0.001 0.000 0.254 257 I C 1.871 177.998 176.117 0.016 0.000 1.156 257 I CA 1.568 62.895 61.300 0.045 0.000 1.433 257 I CB -0.339 37.677 38.000 0.027 0.000 1.082 257 I HN 0.008 nan 8.210 nan 0.000 0.432 258 K N 1.553 121.997 120.400 0.073 0.000 2.116 258 K HA 0.172 4.492 4.320 -0.001 0.000 0.203 258 K C 1.150 177.901 176.600 0.252 0.000 1.052 258 K CA 0.511 56.904 56.287 0.177 0.000 0.952 258 K CB -0.180 32.442 32.500 0.202 0.000 0.729 258 K HN 0.381 nan 8.250 nan 0.000 0.446 262 F N 2.755 122.546 119.950 -0.264 0.000 2.128 262 F HA 0.210 4.737 4.527 -0.001 0.000 0.295 262 F C 2.115 177.742 175.800 -0.289 0.000 1.100 262 F CA 2.099 59.881 58.000 -0.363 0.000 1.260 262 F CB -0.348 38.107 39.000 -0.909 0.000 1.009 262 F HN -0.005 nan 8.300 nan 0.000 0.476 263 A N 0.534 123.087 122.820 -0.446 0.000 1.978 263 A HA -0.149 4.170 4.320 -0.001 0.000 0.220 263 A C 2.132 179.498 177.584 -0.363 0.000 1.170 263 A CA 1.856 53.636 52.037 -0.428 0.000 0.636 263 A CB -1.200 17.654 19.000 -0.243 0.000 0.810 263 A HN 0.502 nan 8.150 nan 0.000 0.448 264 L N -1.514 119.541 121.223 -0.279 0.000 2.592 264 L HA 0.226 4.565 4.340 -0.001 0.000 0.227 264 L C 1.604 178.351 176.870 -0.206 0.000 1.127 264 L CA 0.447 55.164 54.840 -0.206 0.000 0.884 264 L CB -0.155 41.819 42.059 -0.143 0.000 1.065 264 L HN 0.570 nan 8.230 nan 0.000 0.457 265 G N 0.469 109.098 108.800 -0.285 0.000 2.143 265 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.249 265 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.249 265 G C 0.929 175.763 174.900 -0.110 0.000 0.981 265 G CA 0.394 45.361 45.100 -0.223 0.000 0.665 265 G HN 0.398 nan 8.290 nan 0.000 0.528 266 K N -0.265 120.084 120.400 -0.084 0.000 2.432 266 K HA 0.293 4.612 4.320 -0.001 0.000 0.196 266 K C 1.361 177.972 176.600 0.018 0.000 1.038 266 K CA 1.305 57.574 56.287 -0.029 0.000 0.986 266 K CB 0.110 32.596 32.500 -0.024 0.000 0.782 266 K HN 0.835 nan 8.250 nan 0.000 0.485 267 I N -4.620 115.984 120.570 0.057 0.000 3.102 267 I HA 0.317 4.486 4.170 -0.001 0.000 0.310 267 I C -0.365 175.887 176.117 0.225 0.000 1.246 267 I CA -1.159 60.216 61.300 0.126 0.000 0.979 267 I CB 1.973 40.063 38.000 0.150 0.000 1.267 267 I HN -0.312 nan 8.210 nan 0.000 0.451 268 S N 0.900 116.725 115.700 0.208 0.000 2.600 268 S HA 0.201 4.670 4.470 -0.001 0.000 0.265 268 S C 0.586 175.384 174.600 0.329 0.000 1.325 268 S CA 0.012 58.367 58.200 0.258 0.000 1.002 268 S CB 0.491 63.786 63.200 0.158 0.000 0.921 268 S HN 0.714 nan 8.310 nan 0.000 0.554 269 Y N 1.766 122.194 120.300 0.213 0.000 2.242 269 Y HA -0.079 4.471 4.550 -0.001 0.000 0.291 269 Y C 1.886 177.775 175.900 -0.017 0.000 1.137 269 Y CA 2.079 60.150 58.100 -0.049 0.000 1.181 269 Y CB -0.123 38.331 38.460 -0.010 0.000 0.989 269 Y HN 0.707 nan 8.280 nan 0.000 0.527 270 D N 0.139 120.566 120.400 0.045 0.000 2.178 270 D HA -0.185 4.454 4.640 -0.001 0.000 0.202 270 D C 1.860 178.105 176.300 -0.091 0.000 0.974 270 D CA 1.415 55.382 54.000 -0.054 0.000 0.841 270 D CB -0.207 40.616 40.800 0.039 0.000 0.953 270 D HN 0.583 nan 8.370 nan 0.000 0.478 271 E N -0.315 119.879 120.200 -0.009 0.000 2.150 271 E HA -0.136 4.214 4.350 -0.001 0.000 0.193 271 E C 1.902 178.499 176.600 -0.005 0.000 0.985 271 E CA 0.310 56.714 56.400 0.006 0.000 0.814 271 E CB -0.106 29.631 29.700 0.062 0.000 0.752 271 E HN 0.279 nan 8.360 nan 0.000 0.466 272 F N 0.480 120.292 119.950 -0.229 0.000 2.163 272 F HA -0.141 4.386 4.527 -0.001 0.000 0.297 272 F C 2.177 177.755 175.800 -0.371 0.000 1.094 272 F CA 1.474 59.289 58.000 -0.309 0.000 1.290 272 F CB -0.151 38.512 39.000 -0.562 0.000 1.017 272 F HN -0.042 nan 8.300 nan 0.000 0.483 273 T N -0.680 113.500 114.554 -0.623 0.000 2.674 273 T HA -0.227 4.122 4.350 -0.001 0.000 0.265 273 T C 2.160 176.619 174.700 -0.401 0.000 1.039 273 T CA 1.671 63.383 62.100 -0.646 0.000 1.150 273 T CB -0.636 67.919 68.868 -0.522 0.000 0.864 273 T HN 0.328 nan 8.240 nan 0.000 0.427 274 S N 0.525 116.070 115.700 -0.258 0.000 2.370 274 S HA -0.170 4.299 4.470 -0.001 0.000 0.226 274 S C 2.064 176.565 174.600 -0.164 0.000 1.033 274 S CA 1.168 59.268 58.200 -0.167 0.000 1.011 274 S CB -0.349 62.789 63.200 -0.104 0.000 0.852 274 S HN 0.332 nan 8.310 nan 0.000 0.457 275 E N 0.314 120.409 120.200 -0.174 0.000 2.150 275 E HA 0.043 4.393 4.350 -0.001 0.000 0.193 275 E C 0.823 177.309 176.600 -0.190 0.000 0.985 275 E CA 0.179 56.497 56.400 -0.137 0.000 0.814 275 E CB -0.365 29.293 29.700 -0.070 0.000 0.752 275 E HN 0.368 nan 8.360 nan 0.000 0.466 279 I N 2.470 122.997 120.570 -0.072 0.000 2.353 279 I HA -0.204 3.966 4.170 -0.001 0.000 0.248 279 I C 2.260 178.346 176.117 -0.051 0.000 1.119 279 I CA 1.144 62.411 61.300 -0.056 0.000 1.417 279 I CB -0.190 37.774 38.000 -0.060 0.000 1.078 279 I HN 0.318 nan 8.210 nan 0.000 0.421 280 N N 1.355 120.017 118.700 -0.064 0.000 2.207 280 N HA -0.151 4.588 4.740 -0.001 0.000 0.182 280 N C 1.439 176.923 175.510 -0.044 0.000 1.020 280 N CA 1.290 54.307 53.050 -0.054 0.000 0.858 280 N CB -0.052 38.394 38.487 -0.067 0.000 0.991 280 N HN 0.292 nan 8.380 nan 0.000 0.427 281 N N 1.471 120.143 118.700 -0.047 0.000 2.331 281 N HA -0.097 4.643 4.740 -0.001 0.000 0.180 281 N C 0.181 175.672 175.510 -0.032 0.000 1.019 281 N CA 0.325 53.352 53.050 -0.039 0.000 0.881 281 N CB -0.754 37.709 38.487 -0.041 0.000 0.972 281 N HN 0.386 nan 8.380 nan 0.000 0.435 282 D N 0.799 121.179 120.400 -0.033 0.000 2.548 282 D HA -0.086 4.554 4.640 -0.001 0.000 0.231 282 D C 1.190 177.477 176.300 -0.022 0.000 1.142 282 D CA 0.163 54.147 54.000 -0.027 0.000 0.866 282 D CB 1.000 41.783 40.800 -0.027 0.000 1.190 282 D HN -0.042 nan 8.370 nan 0.000 0.469 283 L N 2.484 123.695 121.223 -0.020 0.000 1.958 283 L HA 0.122 4.461 4.340 -0.001 0.000 0.211 283 L C 1.394 178.254 176.870 -0.016 0.000 1.139 283 L CA 0.835 55.664 54.840 -0.017 0.000 0.815 283 L CB -0.186 41.863 42.059 -0.016 0.000 0.910 283 L HN 0.516 nan 8.230 nan 0.000 0.456 284 E N 0.000 120.191 120.200 -0.016 0.000 2.725 284 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 284 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 284 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 284 E HN 0.000 nan 8.360 nan 0.000 0.440