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 3a3v_1_A DATA FIRST_RESID 6 DATA SEQUENCE EGAFYTREYR NLFKEFGYSE AEIQERVKDT WEQLFGDNPE TKIYYEVGDD DATA SEQUENCE LGYLLDTGNL DVRTEGMSYG MMMAVQMDRK DIFDRIWNWT MKNMYMTEGV DATA SEQUENCE HAGYFAWSCQ PDGTKNSWGP APDGEEYFAL ALFFASHRWG DGDEQPFNYS DATA SEQUENCE EQARKLLHTC VHNGEGGPGH PMWNRDNKLI KFIPEVEFSD PSFHLPHFYE DATA SEQUENCE LFSLWANEED RVFWKEAAEA SREYLKIACH PETGLAPEYA YYDGTPNDEK DATA SEQUENCE GYGHFFSDSY RVAANIGLDA EWFGGSEWSA EEINKIQAFF ADKEPEDYRR DATA SEQUENCE YKIDGEPFEE KSLHPVGLIA TNAMGSLASV DGPYAKANVD LFWNTPVRTG DATA SEQUENCE NRRYYDNCLY LFAMLALSGN FKIWFP 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.665 176.600 0.108 0.000 1.382 6 E CA 0.000 56.420 56.400 0.033 0.000 0.976 6 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 7 G N 0.677 109.628 108.800 0.253 0.000 2.572 7 G HA2 0.406 4.365 3.960 -0.001 0.000 0.261 7 G HA3 0.406 4.365 3.960 -0.001 0.000 0.261 7 G C 0.940 175.861 174.900 0.036 0.000 1.197 7 G CA -0.245 44.953 45.100 0.163 0.000 0.870 7 G HN 0.709 nan 8.290 nan 0.000 0.548 8 A N 0.621 123.341 122.820 -0.167 0.000 2.024 8 A HA -0.064 4.256 4.320 -0.001 0.000 0.220 8 A C 1.966 179.284 177.584 -0.443 0.000 1.164 8 A CA 1.689 53.438 52.037 -0.482 0.000 0.643 8 A CB -0.553 17.849 19.000 -0.997 0.000 0.806 8 A HN 0.830 nan 8.150 nan 0.000 0.451 9 F N -0.384 119.214 119.950 -0.585 0.000 2.154 9 F HA -0.263 4.264 4.527 -0.001 0.000 0.301 9 F C 1.858 177.334 175.800 -0.540 0.000 1.087 9 F CA 2.014 59.631 58.000 -0.639 0.000 1.274 9 F CB -0.211 38.081 39.000 -1.180 0.000 1.009 9 F HN 0.355 nan 8.300 nan 0.000 0.485 10 Y N -0.568 119.667 120.300 -0.108 0.000 2.301 10 Y HA -0.019 4.531 4.550 -0.001 0.000 0.295 10 Y C 2.829 178.593 175.900 -0.226 0.000 1.126 10 Y CA 1.271 59.281 58.100 -0.150 0.000 1.154 10 Y CB -1.227 37.242 38.460 0.016 0.000 1.075 10 Y HN 0.077 nan 8.280 nan 0.000 0.534 11 T N -2.714 111.807 114.554 -0.056 0.000 3.043 11 T HA 0.025 4.374 4.350 -0.001 0.000 0.263 11 T C 0.942 175.519 174.700 -0.206 0.000 1.094 11 T CA 0.338 62.367 62.100 -0.117 0.000 1.127 11 T CB -0.084 68.722 68.868 -0.104 0.000 0.905 11 T HN 0.155 nan 8.240 nan 0.000 0.490 12 R N 0.950 121.263 120.500 -0.311 0.000 3.953 12 R HA -0.115 4.225 4.340 -0.001 0.000 0.340 12 R C -0.856 175.290 176.300 -0.256 0.000 1.195 12 R CA 0.893 56.807 56.100 -0.309 0.000 0.929 12 R CB -2.754 27.394 30.300 -0.253 0.000 1.402 12 R HN 0.712 nan 8.270 nan 0.000 0.540 13 E N 0.041 120.040 120.200 -0.335 0.000 2.187 13 E HA 0.409 4.758 4.350 -0.001 0.000 0.268 13 E C -0.854 175.540 176.600 -0.344 0.000 0.896 13 E CA -0.646 55.636 56.400 -0.197 0.000 0.766 13 E CB 1.140 30.777 29.700 -0.105 0.000 1.142 13 E HN 0.032 nan 8.360 nan 0.000 0.408 14 Y N 1.094 121.378 120.300 -0.028 0.000 2.341 14 Y HA 0.261 4.811 4.550 -0.001 0.000 0.337 14 Y C 0.607 176.513 175.900 0.010 0.000 1.014 14 Y CA -0.884 57.220 58.100 0.007 0.000 1.111 14 Y CB 1.243 39.718 38.460 0.024 0.000 1.194 14 Y HN 0.307 nan 8.280 nan 0.000 0.462 15 R N 2.840 123.403 120.500 0.106 0.000 2.449 15 R HA 0.007 4.347 4.340 -0.001 0.000 0.296 15 R C -0.373 175.958 176.300 0.052 0.000 1.047 15 R CA -0.064 56.060 56.100 0.040 0.000 1.018 15 R CB 0.257 30.546 30.300 -0.018 0.000 0.962 15 R HN 0.647 nan 8.270 nan 0.000 0.428 16 N N 5.379 124.103 118.700 0.040 0.000 2.767 16 N HA -0.003 4.737 4.740 -0.001 0.000 0.238 16 N C 0.564 176.059 175.510 -0.025 0.000 1.083 16 N CA -0.196 52.888 53.050 0.057 0.000 0.964 16 N CB 0.780 39.334 38.487 0.111 0.000 1.252 16 N HN 0.614 nan 8.380 nan 0.000 0.512 17 L N 3.622 124.754 121.223 -0.151 0.000 2.141 17 L HA 0.095 4.435 4.340 -0.001 0.000 0.209 17 L C 1.277 177.992 176.870 -0.258 0.000 1.094 17 L CA 1.515 56.134 54.840 -0.367 0.000 0.763 17 L CB -0.617 41.152 42.059 -0.483 0.000 0.908 17 L HN 0.358 nan 8.230 nan 0.000 0.437 18 F N 0.352 120.311 119.950 0.014 0.000 2.091 18 F HA -0.261 4.266 4.527 -0.001 0.000 0.299 18 F C 2.611 178.524 175.800 0.188 0.000 1.103 18 F CA 1.901 59.988 58.000 0.145 0.000 1.228 18 F CB -0.897 38.167 39.000 0.107 0.000 0.984 18 F HN 0.112 nan 8.300 nan 0.000 0.477 19 K N 0.490 121.066 120.400 0.293 0.000 2.057 19 K HA -0.182 4.138 4.320 -0.001 0.000 0.206 19 K C 1.908 178.580 176.600 0.121 0.000 1.050 19 K CA 1.652 58.049 56.287 0.184 0.000 0.935 19 K CB -0.181 32.399 32.500 0.134 0.000 0.715 19 K HN 0.284 nan 8.250 nan 0.000 0.439 20 E N -0.565 119.662 120.200 0.045 0.000 2.204 20 E HA -0.150 4.199 4.350 -0.001 0.000 0.195 20 E C 1.095 177.807 176.600 0.187 0.000 0.990 20 E CA 0.672 57.082 56.400 0.017 0.000 0.821 20 E CB 0.032 29.655 29.700 -0.128 0.000 0.750 20 E HN 0.269 nan 8.360 nan 0.000 0.477 21 F N -0.434 119.579 119.950 0.105 0.000 2.692 21 F HA 0.267 4.794 4.527 -0.000 0.000 0.303 21 F C 1.556 177.324 175.800 -0.055 0.000 1.114 21 F CA 0.415 58.460 58.000 0.075 0.000 1.361 21 F CB 0.491 39.598 39.000 0.178 0.000 1.063 21 F HN 0.048 nan 8.300 nan 0.000 0.550 22 G N -1.040 107.821 108.800 0.102 0.000 2.179 22 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.220 22 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.220 22 G C 0.006 174.744 174.900 -0.269 0.000 0.990 22 G CA -0.619 44.416 45.100 -0.109 0.000 0.646 22 G HN 0.253 nan 8.290 nan 0.000 0.517 23 Y N 2.269 122.508 120.300 -0.101 0.000 2.346 23 Y HA 0.468 5.018 4.550 -0.001 0.000 0.330 23 Y C 1.404 177.235 175.900 -0.115 0.000 1.178 23 Y CA 0.223 58.168 58.100 -0.259 0.000 1.331 23 Y CB 1.028 39.156 38.460 -0.554 0.000 1.253 23 Y HN 0.362 nan 8.280 nan 0.000 0.529 24 S N 1.286 117.008 115.700 0.036 0.000 2.580 24 S HA 0.073 4.542 4.470 -0.001 0.000 0.274 24 S C 1.015 175.671 174.600 0.094 0.000 1.329 24 S CA -0.290 57.942 58.200 0.054 0.000 1.036 24 S CB 1.008 64.233 63.200 0.041 0.000 0.919 24 S HN 0.839 nan 8.310 nan 0.000 0.515 25 E N 2.624 122.876 120.200 0.086 0.000 2.097 25 E HA -0.209 4.141 4.350 -0.001 0.000 0.196 25 E C 1.961 178.620 176.600 0.098 0.000 1.000 25 E CA 1.363 57.821 56.400 0.097 0.000 0.804 25 E CB -0.724 29.021 29.700 0.076 0.000 0.740 25 E HN 0.782 nan 8.360 nan 0.000 0.454 26 A N 1.531 124.401 122.820 0.084 0.000 1.898 26 A HA -0.183 4.136 4.320 -0.001 0.000 0.216 26 A C 2.147 179.794 177.584 0.105 0.000 1.181 26 A CA 1.491 53.577 52.037 0.080 0.000 0.620 26 A CB -0.331 18.708 19.000 0.064 0.000 0.819 26 A HN 0.174 nan 8.150 nan 0.000 0.442 27 E N -0.038 120.245 120.200 0.138 0.000 2.150 27 E HA -0.106 4.243 4.350 -0.001 0.000 0.193 27 E C 1.950 178.717 176.600 0.280 0.000 0.985 27 E CA 0.885 57.415 56.400 0.216 0.000 0.814 27 E CB -0.372 29.497 29.700 0.281 0.000 0.752 27 E HN 0.742 nan 8.360 nan 0.000 0.466 28 I N 1.086 121.801 120.570 0.242 0.000 2.202 28 I HA -0.294 3.876 4.170 -0.001 0.000 0.242 28 I C 2.856 179.053 176.117 0.134 0.000 1.091 28 I CA 1.151 62.578 61.300 0.212 0.000 1.368 28 I CB -0.306 37.818 38.000 0.208 0.000 1.058 28 I HN 0.106 nan 8.210 nan 0.000 0.410 29 Q N 1.109 120.979 119.800 0.117 0.000 2.077 29 Q HA -0.319 4.021 4.340 -0.001 0.000 0.206 29 Q C 2.179 178.214 176.000 0.059 0.000 0.989 29 Q CA 2.263 58.116 55.803 0.083 0.000 0.853 29 Q CB -0.140 28.639 28.738 0.068 0.000 0.907 29 Q HN 0.520 nan 8.270 nan 0.000 0.418 30 E N -0.337 119.897 120.200 0.057 0.000 2.077 30 E HA -0.257 4.093 4.350 -0.001 0.000 0.193 30 E C 2.129 178.724 176.600 -0.008 0.000 0.989 30 E CA 1.110 57.529 56.400 0.032 0.000 0.800 30 E CB -0.023 29.702 29.700 0.041 0.000 0.746 30 E HN 0.110 nan 8.360 nan 0.000 0.452 31 R N 0.225 120.694 120.500 -0.051 0.000 2.092 31 R HA -0.074 4.266 4.340 -0.001 0.000 0.231 31 R C 2.155 178.401 176.300 -0.089 0.000 1.119 31 R CA 1.271 57.256 56.100 -0.192 0.000 0.970 31 R CB -0.647 29.343 30.300 -0.517 0.000 0.864 31 R HN 0.109 nan 8.270 nan 0.000 0.440 32 V N 1.044 120.958 119.914 0.000 0.000 2.295 32 V HA -0.239 3.881 4.120 -0.001 0.000 0.246 32 V C 2.389 178.545 176.094 0.103 0.000 1.049 32 V CA 2.223 64.573 62.300 0.084 0.000 1.024 32 V CB -0.561 31.332 31.823 0.115 0.000 0.648 32 V HN 0.406 nan 8.190 nan 0.000 0.447 33 K N -0.051 120.393 120.400 0.073 0.000 2.057 33 K HA -0.243 4.077 4.320 -0.001 0.000 0.207 33 K C 1.828 178.515 176.600 0.146 0.000 1.049 33 K CA 2.063 58.412 56.287 0.104 0.000 0.931 33 K CB -0.258 32.277 32.500 0.058 0.000 0.714 33 K HN 0.436 nan 8.250 nan 0.000 0.440 34 D N -0.041 120.397 120.400 0.064 0.000 2.144 34 D HA -0.116 4.524 4.640 -0.001 0.000 0.199 34 D C 1.784 178.099 176.300 0.024 0.000 0.984 34 D CA 1.452 55.468 54.000 0.027 0.000 0.834 34 D CB -0.440 40.338 40.800 -0.037 0.000 0.955 34 D HN 0.276 nan 8.370 nan 0.000 0.465 35 T N 0.467 115.047 114.554 0.044 0.000 2.708 35 T HA -0.171 4.179 4.350 -0.001 0.000 0.266 35 T C 1.655 176.426 174.700 0.119 0.000 1.037 35 T CA 0.952 63.080 62.100 0.047 0.000 1.146 35 T CB -0.385 68.570 68.868 0.144 0.000 0.865 35 T HN 0.373 nan 8.240 nan 0.000 0.435 36 W N 2.368 123.682 121.300 0.024 0.000 2.318 36 W HA -0.174 4.485 4.660 -0.001 0.000 0.313 36 W C 1.778 178.359 176.519 0.103 0.000 1.221 36 W CA 1.394 58.772 57.345 0.055 0.000 1.266 36 W CB -0.212 29.226 29.460 -0.038 0.000 1.150 36 W HN 0.221 nan 8.180 nan 0.000 0.496 37 E N 0.387 120.644 120.200 0.095 0.000 2.106 37 E HA -0.218 4.132 4.350 -0.001 0.000 0.192 37 E C 2.089 178.623 176.600 -0.109 0.000 0.984 37 E CA 1.332 57.719 56.400 -0.021 0.000 0.806 37 E CB -0.700 29.049 29.700 0.080 0.000 0.750 37 E HN 0.577 nan 8.360 nan 0.000 0.458 38 Q N -0.322 119.421 119.800 -0.096 0.000 2.224 38 Q HA -0.101 4.239 4.340 -0.001 0.000 0.203 38 Q C 1.749 177.630 176.000 -0.199 0.000 0.970 38 Q CA 0.693 56.413 55.803 -0.138 0.000 0.865 38 Q CB 0.134 28.783 28.738 -0.148 0.000 0.922 38 Q HN 0.137 nan 8.270 nan 0.000 0.445 39 L N -2.218 118.871 121.223 -0.223 0.000 2.316 39 L HA 0.057 4.396 4.340 -0.001 0.000 0.207 39 L C 1.257 177.764 176.870 -0.604 0.000 1.070 39 L CA 1.360 55.989 54.840 -0.352 0.000 0.820 39 L CB 0.075 41.984 42.059 -0.250 0.000 0.992 39 L HN 0.095 nan 8.230 nan 0.000 0.466 40 F N -1.331 118.253 119.950 -0.609 0.000 2.724 40 F HA 0.401 4.928 4.527 -0.001 0.000 0.306 40 F C 1.510 177.096 175.800 -0.358 0.000 1.100 40 F CA -0.108 57.511 58.000 -0.635 0.000 1.255 40 F CB 0.053 38.185 39.000 -1.447 0.000 1.072 40 F HN -0.013 nan 8.300 nan 0.000 0.589 41 G N -0.699 107.994 108.800 -0.179 0.000 2.583 41 G HA2 0.155 4.115 3.960 -0.001 0.000 0.280 41 G HA3 0.155 4.115 3.960 -0.001 0.000 0.280 41 G C -1.212 173.618 174.900 -0.116 0.000 1.376 41 G CA -0.369 44.679 45.100 -0.087 0.000 1.043 41 G HN 0.012 nan 8.290 nan 0.000 0.538 42 D N 0.258 120.614 120.400 -0.074 0.000 2.517 42 D HA 0.160 4.800 4.640 -0.001 0.000 0.220 42 D C -0.394 175.860 176.300 -0.076 0.000 1.158 42 D CA -0.124 53.827 54.000 -0.081 0.000 0.992 42 D CB -0.417 40.355 40.800 -0.047 0.000 1.058 42 D HN 0.171 nan 8.370 nan 0.000 0.516 43 N N 4.057 122.693 118.700 -0.107 0.000 2.762 43 N HA 0.135 4.875 4.740 -0.001 0.000 0.252 43 N C -2.093 173.359 175.510 -0.098 0.000 1.269 43 N CA -1.170 51.825 53.050 -0.092 0.000 0.799 43 N CB 1.933 40.359 38.487 -0.100 0.000 1.173 43 N HN 0.227 nan 8.380 nan 0.000 0.516 44 P HA -0.134 nan 4.420 nan 0.000 0.217 44 P C 1.138 178.425 177.300 -0.020 0.000 1.148 44 P CA 1.214 64.294 63.100 -0.034 0.000 0.828 44 P CB 0.575 32.272 31.700 -0.005 0.000 0.783 45 E N -1.281 118.901 120.200 -0.031 0.000 2.274 45 E HA -0.063 4.286 4.350 -0.001 0.000 0.194 45 E C 1.560 178.140 176.600 -0.034 0.000 0.996 45 E CA 1.676 58.063 56.400 -0.022 0.000 0.840 45 E CB -0.493 29.192 29.700 -0.025 0.000 0.772 45 E HN 0.433 nan 8.360 nan 0.000 0.491 46 T N -2.684 111.828 114.554 -0.070 0.000 2.959 46 T HA 0.138 4.488 4.350 -0.001 0.000 0.254 46 T C 0.970 175.590 174.700 -0.133 0.000 1.003 46 T CA -0.398 61.642 62.100 -0.099 0.000 0.950 46 T CB 0.670 69.458 68.868 -0.134 0.000 1.090 46 T HN -0.145 nan 8.240 nan 0.000 0.503 47 K N 2.123 122.421 120.400 -0.170 0.000 2.469 47 K HA 0.177 4.497 4.320 -0.001 0.000 0.274 47 K C 0.810 177.240 176.600 -0.284 0.000 0.983 47 K CA 0.201 56.304 56.287 -0.307 0.000 0.974 47 K CB 0.332 32.591 32.500 -0.403 0.000 0.913 47 K HN 0.547 nan 8.250 nan 0.000 0.493 48 I N 0.504 120.833 120.570 -0.402 0.000 4.592 48 I HA 0.179 4.349 4.170 -0.001 0.000 0.329 48 I C -0.371 175.542 176.117 -0.340 0.000 1.309 48 I CA -0.657 60.517 61.300 -0.210 0.000 1.243 48 I CB 0.274 38.240 38.000 -0.057 0.000 1.241 48 I HN 0.401 nan 8.210 nan 0.000 0.434 49 Y N 2.224 122.002 120.300 -0.870 0.000 2.341 49 Y HA 0.633 5.182 4.550 -0.001 0.000 0.337 49 Y C -1.653 173.698 175.900 -0.914 0.000 1.014 49 Y CA -1.051 56.571 58.100 -0.797 0.000 1.111 49 Y CB 0.988 38.841 38.460 -1.010 0.000 1.194 49 Y HN 0.017 nan 8.280 nan 0.000 0.462 50 Y N 3.828 123.371 120.300 -1.262 0.000 2.361 50 Y HA 0.349 4.899 4.550 -0.001 0.000 0.337 50 Y C -0.249 174.875 175.900 -1.293 0.000 0.965 50 Y CA -1.065 56.348 58.100 -1.145 0.000 1.091 50 Y CB 1.752 39.607 38.460 -1.008 0.000 1.182 50 Y HN 0.594 nan 8.280 nan 0.000 0.450 51 E N 2.011 121.781 120.200 -0.716 0.000 2.266 51 E HA 0.619 4.969 4.350 -0.001 0.000 0.277 51 E C -1.411 175.087 176.600 -0.170 0.000 1.018 51 E CA -0.595 55.562 56.400 -0.406 0.000 0.840 51 E CB 1.204 30.799 29.700 -0.175 0.000 1.082 51 E HN 0.399 nan 8.360 nan 0.000 0.395 52 V N 4.142 124.039 119.914 -0.027 0.000 2.443 52 V HA 0.531 4.650 4.120 -0.001 0.000 0.293 52 V C 0.685 176.845 176.094 0.109 0.000 1.021 52 V CA -0.006 62.348 62.300 0.090 0.000 0.848 52 V CB 0.673 32.642 31.823 0.243 0.000 0.998 52 V HN 1.036 nan 8.190 nan 0.000 0.424 53 G N 4.934 113.783 108.800 0.081 0.000 2.574 53 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.282 53 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.282 53 G C 0.197 175.141 174.900 0.073 0.000 1.257 53 G CA 0.802 45.946 45.100 0.074 0.000 0.956 53 G HN 0.702 nan 8.290 nan 0.000 0.560 54 D N 0.914 121.358 120.400 0.074 0.000 2.360 54 D HA 0.257 4.897 4.640 -0.001 0.000 0.210 54 D C 1.398 177.752 176.300 0.089 0.000 1.047 54 D CA 1.271 55.312 54.000 0.069 0.000 0.854 54 D CB 0.261 41.090 40.800 0.049 0.000 0.936 54 D HN 0.545 nan 8.370 nan 0.000 0.514 55 D N -0.817 119.654 120.400 0.119 0.000 2.530 55 D HA 0.071 4.711 4.640 -0.001 0.000 0.253 55 D C 0.044 176.478 176.300 0.223 0.000 1.338 55 D CA -0.114 53.978 54.000 0.153 0.000 0.806 55 D CB -0.151 40.730 40.800 0.136 0.000 1.160 55 D HN 0.081 nan 8.370 nan 0.000 0.514 56 L N -0.133 121.230 121.223 0.234 0.000 2.333 56 L HA 0.899 5.239 4.340 -0.001 0.000 0.263 56 L C 0.177 177.216 176.870 0.281 0.000 1.014 56 L CA -0.819 54.221 54.840 0.332 0.000 0.820 56 L CB 2.459 44.762 42.059 0.406 0.000 1.352 56 L HN 0.122 nan 8.230 nan 0.000 0.421 57 G N 0.400 109.383 108.800 0.305 0.000 2.579 57 G HA2 0.586 4.546 3.960 -0.001 0.000 0.292 57 G HA3 0.586 4.546 3.960 -0.001 0.000 0.292 57 G C -2.297 172.590 174.900 -0.021 0.000 1.484 57 G CA -0.433 44.693 45.100 0.044 0.000 0.813 57 G HN 0.563 nan 8.290 nan 0.000 0.515 58 Y N -1.269 118.850 120.300 -0.303 0.000 2.625 58 Y HA 0.822 5.371 4.550 -0.001 0.000 0.338 58 Y C -1.546 174.270 175.900 -0.141 0.000 1.123 58 Y CA -1.770 56.102 58.100 -0.380 0.000 1.046 58 Y CB 1.268 39.106 38.460 -1.038 0.000 1.299 58 Y HN 0.459 nan 8.280 nan 0.000 0.464 59 L N 2.894 124.199 121.223 0.137 0.000 2.289 59 L HA 0.491 4.830 4.340 -0.001 0.000 0.285 59 L C -0.722 176.226 176.870 0.129 0.000 1.049 59 L CA -0.512 54.412 54.840 0.140 0.000 0.804 59 L CB 1.442 43.624 42.059 0.205 0.000 1.195 59 L HN 0.703 nan 8.230 nan 0.000 0.428 60 L N 3.491 124.801 121.223 0.145 0.000 2.282 60 L HA 0.374 4.714 4.340 -0.001 0.000 0.288 60 L C -0.157 176.502 176.870 -0.353 0.000 1.033 60 L CA -0.160 54.668 54.840 -0.020 0.000 0.807 60 L CB 0.984 43.085 42.059 0.069 0.000 1.209 60 L HN 0.493 nan 8.230 nan 0.000 0.423 61 D N 2.851 122.845 120.400 -0.676 0.000 2.348 61 D HA -0.027 4.612 4.640 -0.001 0.000 0.259 61 D C 1.187 177.334 176.300 -0.255 0.000 1.296 61 D CA 0.563 54.040 54.000 -0.871 0.000 0.931 61 D CB 1.102 41.523 40.800 -0.632 0.000 1.067 61 D HN 0.786 nan 8.370 nan 0.000 0.503 62 T N 0.528 115.053 114.554 -0.050 0.000 2.833 62 T HA -0.068 4.281 4.350 -0.001 0.000 0.269 62 T C 1.890 176.625 174.700 0.058 0.000 1.054 62 T CA 0.932 63.060 62.100 0.047 0.000 1.135 62 T CB -0.248 68.701 68.868 0.135 0.000 0.869 62 T HN 0.329 nan 8.240 nan 0.000 0.466 63 G N 1.680 110.546 108.800 0.110 0.000 2.404 63 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.215 63 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.215 63 G C 1.647 176.587 174.900 0.067 0.000 1.174 63 G CA 0.401 45.572 45.100 0.118 0.000 0.780 63 G HN 0.532 nan 8.290 nan 0.000 0.537 64 N N 0.297 119.021 118.700 0.040 0.000 2.280 64 N HA 0.136 4.876 4.740 -0.001 0.000 0.192 64 N C 0.574 176.062 175.510 -0.036 0.000 1.109 64 N CA -0.044 53.017 53.050 0.019 0.000 0.855 64 N CB 0.600 39.115 38.487 0.046 0.000 0.974 64 N HN 0.228 nan 8.380 nan 0.000 0.482 65 L N 1.701 122.886 121.223 -0.064 0.000 3.678 65 L HA -0.255 4.084 4.340 -0.001 0.000 0.425 65 L C -0.702 176.088 176.870 -0.133 0.000 1.240 65 L CA 0.659 55.442 54.840 -0.095 0.000 0.876 65 L CB -1.830 40.188 42.059 -0.068 0.000 1.766 65 L HN 0.320 nan 8.230 nan 0.000 0.917 66 D N -1.931 118.367 120.400 -0.171 0.000 2.636 66 D HA 0.698 5.337 4.640 -0.001 0.000 0.275 66 D C -0.373 175.769 176.300 -0.264 0.000 1.130 66 D CA -0.615 53.260 54.000 -0.209 0.000 1.031 66 D CB 1.863 42.536 40.800 -0.212 0.000 1.451 66 D HN -0.172 nan 8.370 nan 0.000 0.505 67 V N 0.173 119.930 119.914 -0.261 0.000 2.409 67 V HA 0.532 4.652 4.120 -0.001 0.000 0.291 67 V C -0.013 175.995 176.094 -0.144 0.000 1.020 67 V CA -0.709 61.432 62.300 -0.265 0.000 0.848 67 V CB 1.132 32.675 31.823 -0.467 0.000 0.990 67 V HN 0.393 nan 8.190 nan 0.000 0.430 68 R N 1.786 122.235 120.500 -0.086 0.000 2.664 68 R HA 0.435 4.774 4.340 -0.001 0.000 0.286 68 R C 1.311 177.679 176.300 0.113 0.000 0.967 68 R CA -0.176 55.942 56.100 0.030 0.000 0.933 68 R CB 1.822 32.187 30.300 0.108 0.000 1.146 68 R HN 0.853 nan 8.270 nan 0.000 0.468 69 T N -1.811 112.854 114.554 0.185 0.000 2.833 69 T HA -0.155 4.195 4.350 -0.001 0.000 0.269 69 T C 1.298 175.909 174.700 -0.147 0.000 1.054 69 T CA 1.149 63.352 62.100 0.172 0.000 1.135 69 T CB -0.078 68.975 68.868 0.308 0.000 0.869 69 T HN 0.576 nan 8.240 nan 0.000 0.466 70 E N 1.220 121.330 120.200 -0.151 0.000 2.049 70 E HA -0.085 4.264 4.350 -0.001 0.000 0.198 70 E C 2.561 178.813 176.600 -0.581 0.000 1.007 70 E CA 1.197 57.306 56.400 -0.485 0.000 0.809 70 E CB -0.643 28.864 29.700 -0.320 0.000 0.749 70 E HN 0.697 nan 8.360 nan 0.000 0.450 71 G N 0.668 109.429 108.800 -0.065 0.000 2.408 71 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.217 71 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.217 71 G C 1.498 176.504 174.900 0.176 0.000 1.150 71 G CA 0.523 45.752 45.100 0.214 0.000 0.776 71 G HN 0.051 nan 8.290 nan 0.000 0.542 72 M N 2.029 121.709 119.600 0.134 0.000 2.132 72 M HA -0.058 4.421 4.480 -0.001 0.000 0.263 72 M C 2.975 179.412 176.300 0.228 0.000 1.065 72 M CA 1.715 57.167 55.300 0.253 0.000 1.122 72 M CB -1.259 31.585 32.600 0.406 0.000 1.365 72 M HN 0.427 nan 8.290 nan 0.000 0.411 73 S N -0.054 115.552 115.700 -0.157 0.000 2.383 73 S HA -0.149 4.321 4.470 -0.001 0.000 0.227 73 S C 2.015 176.729 174.600 0.190 0.000 1.026 73 S CA 0.863 58.876 58.200 -0.311 0.000 0.981 73 S CB -0.799 61.786 63.200 -1.024 0.000 0.818 73 S HN 0.313 nan 8.310 nan 0.000 0.472 74 Y N 2.675 123.007 120.300 0.053 0.000 2.128 74 Y HA 0.081 4.630 4.550 -0.001 0.000 0.284 74 Y C 3.009 179.084 175.900 0.291 0.000 1.154 74 Y CA 0.300 58.542 58.100 0.236 0.000 1.149 74 Y CB -1.498 37.033 38.460 0.118 0.000 0.976 74 Y HN 0.410 nan 8.280 nan 0.000 0.505 75 G N -0.738 108.314 108.800 0.420 0.000 2.418 75 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.217 75 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.217 75 G C 1.767 176.881 174.900 0.358 0.000 1.158 75 G CA 1.060 46.414 45.100 0.423 0.000 0.771 75 G HN 0.317 nan 8.290 nan 0.000 0.545 76 M N -0.647 119.116 119.600 0.272 0.000 2.117 76 M HA 0.024 4.504 4.480 -0.001 0.000 0.262 76 M C 2.532 179.085 176.300 0.420 0.000 1.065 76 M CA 1.509 56.880 55.300 0.118 0.000 1.114 76 M CB -0.241 32.234 32.600 -0.208 0.000 1.361 76 M HN 0.298 nan 8.290 nan 0.000 0.408 77 M N 0.474 120.369 119.600 0.492 0.000 2.080 77 M HA -0.171 4.309 4.480 -0.001 0.000 0.260 77 M C 1.988 178.546 176.300 0.429 0.000 1.068 77 M CA 1.997 57.637 55.300 0.566 0.000 1.109 77 M CB -0.304 32.777 32.600 0.801 0.000 1.342 77 M HN 0.179 nan 8.290 nan 0.000 0.405 78 M N -0.674 119.156 119.600 0.383 0.000 2.086 78 M HA -0.156 4.323 4.480 -0.001 0.000 0.261 78 M C 2.200 178.579 176.300 0.132 0.000 1.067 78 M CA 1.906 57.330 55.300 0.208 0.000 1.116 78 M CB -0.763 31.952 32.600 0.192 0.000 1.348 78 M HN 0.449 nan 8.290 nan 0.000 0.407 79 A N -0.582 122.369 122.820 0.218 0.000 1.902 79 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 79 A C 2.312 180.017 177.584 0.201 0.000 1.181 79 A CA 1.800 53.952 52.037 0.191 0.000 0.623 79 A CB -1.093 18.116 19.000 0.347 0.000 0.818 79 A HN 0.336 nan 8.150 nan 0.000 0.443 80 V N -0.182 119.913 119.914 0.301 0.000 2.427 80 V HA -0.201 3.918 4.120 -0.001 0.000 0.248 80 V C 2.439 178.370 176.094 -0.272 0.000 1.051 80 V CA 2.264 64.525 62.300 -0.065 0.000 1.048 80 V CB -0.551 31.102 31.823 -0.284 0.000 0.666 80 V HN 0.587 nan 8.190 nan 0.000 0.456 81 Q N -0.833 118.928 119.800 -0.065 0.000 2.170 81 Q HA -0.080 4.260 4.340 -0.001 0.000 0.203 81 Q C 1.896 177.801 176.000 -0.159 0.000 0.976 81 Q CA 1.248 57.032 55.803 -0.032 0.000 0.858 81 Q CB -0.301 28.443 28.738 0.011 0.000 0.907 81 Q HN 0.498 nan 8.270 nan 0.000 0.433 82 M N 0.214 119.646 119.600 -0.281 0.000 2.494 82 M HA 0.024 4.504 4.480 -0.001 0.000 0.232 82 M C -0.246 175.826 176.300 -0.380 0.000 1.137 82 M CA 0.218 55.231 55.300 -0.479 0.000 1.012 82 M CB -0.466 31.490 32.600 -1.072 0.000 1.567 82 M HN 0.059 nan 8.290 nan 0.000 0.486 83 D N 2.241 122.504 120.400 -0.228 0.000 2.699 83 D HA -0.170 4.470 4.640 -0.001 0.000 0.239 83 D C -0.559 175.723 176.300 -0.030 0.000 1.136 83 D CA 0.485 54.459 54.000 -0.043 0.000 0.668 83 D CB -0.194 40.530 40.800 -0.126 0.000 1.060 83 D HN 0.175 nan 8.370 nan 0.000 0.429 84 R N 1.077 121.575 120.500 -0.004 0.000 2.477 84 R HA 0.171 4.511 4.340 -0.001 0.000 0.285 84 R C 1.368 177.579 176.300 -0.148 0.000 1.415 84 R CA -0.474 55.562 56.100 -0.107 0.000 1.446 84 R CB 0.799 31.035 30.300 -0.107 0.000 1.110 84 R HN 0.258 nan 8.270 nan 0.000 0.590 85 K N 1.518 121.532 120.400 -0.643 0.000 2.097 85 K HA -0.170 4.150 4.320 -0.001 0.000 0.206 85 K C 1.100 177.492 176.600 -0.347 0.000 1.049 85 K CA 2.043 57.659 56.287 -1.119 0.000 0.933 85 K CB 0.337 31.745 32.500 -1.820 0.000 0.717 85 K HN 0.392 nan 8.250 nan 0.000 0.442 86 D N 0.973 121.239 120.400 -0.222 0.000 2.104 86 D HA -0.236 4.404 4.640 -0.001 0.000 0.194 86 D C 1.959 178.315 176.300 0.092 0.000 0.994 86 D CA 1.444 55.414 54.000 -0.051 0.000 0.830 86 D CB -0.541 40.240 40.800 -0.031 0.000 0.959 86 D HN 0.380 nan 8.370 nan 0.000 0.452 87 I N -0.540 120.095 120.570 0.107 0.000 2.233 87 I HA -0.142 4.028 4.170 -0.001 0.000 0.243 87 I C 2.497 178.770 176.117 0.260 0.000 1.093 87 I CA 0.562 61.951 61.300 0.148 0.000 1.380 87 I CB -0.344 37.660 38.000 0.007 0.000 1.067 87 I HN -0.137 nan 8.210 nan 0.000 0.413 88 F N 2.282 122.320 119.950 0.146 0.000 2.065 88 F HA -0.352 4.175 4.527 -0.001 0.000 0.298 88 F C 2.181 178.212 175.800 0.385 0.000 1.112 88 F CA 2.104 60.265 58.000 0.268 0.000 1.212 88 F CB -0.194 38.981 39.000 0.292 0.000 0.975 88 F HN 0.108 nan 8.300 nan 0.000 0.476 89 D N -0.210 120.569 120.400 0.631 0.000 2.144 89 D HA -0.125 4.515 4.640 -0.001 0.000 0.200 89 D C 2.397 179.040 176.300 0.572 0.000 0.978 89 D CA 1.089 55.508 54.000 0.698 0.000 0.833 89 D CB -0.370 40.633 40.800 0.337 0.000 0.961 89 D HN 0.325 nan 8.370 nan 0.000 0.470 90 R N 0.170 120.913 120.500 0.405 0.000 2.083 90 R HA -0.077 4.262 4.340 -0.001 0.000 0.237 90 R C 2.512 179.070 176.300 0.431 0.000 1.137 90 R CA 0.904 57.237 56.100 0.389 0.000 0.951 90 R CB -0.301 30.220 30.300 0.368 0.000 0.851 90 R HN 0.242 nan 8.270 nan 0.000 0.434 91 I N -0.650 120.169 120.570 0.415 0.000 2.202 91 I HA -0.292 3.878 4.170 -0.001 0.000 0.242 91 I C 2.405 178.777 176.117 0.424 0.000 1.091 91 I CA 1.133 62.670 61.300 0.395 0.000 1.368 91 I CB -0.389 37.804 38.000 0.322 0.000 1.058 91 I HN 0.413 nan 8.210 nan 0.000 0.410 92 W N 2.135 123.521 121.300 0.144 0.000 2.363 92 W HA -0.258 4.401 4.660 -0.001 0.000 0.296 92 W C 2.291 178.895 176.519 0.141 0.000 1.212 92 W CA 1.467 58.863 57.345 0.085 0.000 1.260 92 W CB -0.186 29.329 29.460 0.093 0.000 1.131 92 W HN 0.202 nan 8.180 nan 0.000 0.530 93 N N 0.095 118.918 118.700 0.206 0.000 2.084 93 N HA -0.257 4.483 4.740 -0.001 0.000 0.190 93 N C 1.511 177.051 175.510 0.050 0.000 1.030 93 N CA 2.183 55.258 53.050 0.041 0.000 0.849 93 N CB -1.289 37.383 38.487 0.309 0.000 1.012 93 N HN 0.313 nan 8.380 nan 0.000 0.423 94 W N 0.919 122.248 121.300 0.048 0.000 2.358 94 W HA -0.120 4.540 4.660 -0.001 0.000 0.303 94 W C 2.200 178.718 176.519 -0.002 0.000 1.208 94 W CA 1.818 59.197 57.345 0.057 0.000 1.274 94 W CB -0.545 29.013 29.460 0.163 0.000 1.138 94 W HN -0.034 nan 8.180 nan 0.000 0.515 95 T N 0.743 115.515 114.554 0.362 0.000 2.652 95 T HA -0.267 4.083 4.350 -0.001 0.000 0.267 95 T C 1.820 176.503 174.700 -0.028 0.000 1.039 95 T CA 1.831 64.058 62.100 0.211 0.000 1.153 95 T CB -0.425 68.481 68.868 0.063 0.000 0.863 95 T HN -0.004 nan 8.240 nan 0.000 0.428 96 M N 0.846 120.222 119.600 -0.374 0.000 2.175 96 M HA 0.020 4.500 4.480 -0.001 0.000 0.264 96 M C 2.253 178.400 176.300 -0.254 0.000 1.063 96 M CA 1.396 56.439 55.300 -0.428 0.000 1.119 96 M CB -0.878 31.218 32.600 -0.840 0.000 1.377 96 M HN 0.210 nan 8.290 nan 0.000 0.415 97 K N 0.154 120.396 120.400 -0.263 0.000 2.057 97 K HA -0.136 4.184 4.320 -0.001 0.000 0.206 97 K C 1.283 177.707 176.600 -0.294 0.000 1.050 97 K CA 1.724 57.853 56.287 -0.264 0.000 0.935 97 K CB 0.117 32.446 32.500 -0.283 0.000 0.715 97 K HN 0.414 nan 8.250 nan 0.000 0.439 98 N N -1.358 117.111 118.700 -0.385 0.000 2.348 98 N HA 0.129 4.869 4.740 -0.001 0.000 0.183 98 N C 1.313 176.692 175.510 -0.218 0.000 1.094 98 N CA 0.219 52.994 53.050 -0.458 0.000 0.885 98 N CB 0.473 38.319 38.487 -1.069 0.000 1.065 98 N HN 0.082 nan 8.380 nan 0.000 0.472 99 M N -0.787 118.791 119.600 -0.037 0.000 2.653 99 M HA 0.139 4.619 4.480 -0.001 0.000 0.259 99 M C -0.109 176.233 176.300 0.070 0.000 1.244 99 M CA -0.078 55.299 55.300 0.129 0.000 1.163 99 M CB 0.197 33.024 32.600 0.378 0.000 1.309 99 M HN 0.049 nan 8.290 nan 0.000 0.509 100 Y N 2.677 122.905 120.300 -0.120 0.000 2.620 100 Y HA 0.123 4.673 4.550 -0.001 0.000 0.330 100 Y C -0.293 175.349 175.900 -0.431 0.000 1.186 100 Y CA 0.380 58.175 58.100 -0.508 0.000 1.467 100 Y CB 0.328 38.471 38.460 -0.528 0.000 1.262 100 Y HN 0.078 nan 8.280 nan 0.000 0.550 101 M N 6.142 125.040 119.600 -1.169 0.000 2.157 101 M HA 0.165 4.645 4.480 -0.001 0.000 0.354 101 M C 0.872 176.569 176.300 -1.003 0.000 1.170 101 M CA -0.200 54.534 55.300 -0.944 0.000 1.060 101 M CB 1.494 33.653 32.600 -0.735 0.000 1.615 101 M HN 0.812 nan 8.290 nan 0.000 0.460 102 T N -1.266 112.897 114.554 -0.652 0.000 3.022 102 T HA 0.275 4.624 4.350 -0.001 0.000 0.250 102 T C 0.375 174.874 174.700 -0.336 0.000 1.060 102 T CA 0.108 61.963 62.100 -0.409 0.000 1.013 102 T CB 0.195 68.933 68.868 -0.216 0.000 0.982 102 T HN 0.645 nan 8.240 nan 0.000 0.508 103 E N 0.202 120.136 120.200 -0.443 0.000 2.336 103 E HA 0.601 4.950 4.350 -0.001 0.000 0.267 103 E C 0.128 176.584 176.600 -0.240 0.000 0.906 103 E CA -0.760 55.472 56.400 -0.281 0.000 0.781 103 E CB 1.910 31.511 29.700 -0.165 0.000 1.261 103 E HN 0.421 nan 8.360 nan 0.000 0.436 104 G N -0.315 108.514 108.800 0.049 0.000 2.796 104 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.571 104 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.571 104 G C 0.443 175.343 174.900 -0.000 0.000 1.370 104 G CA -0.336 44.874 45.100 0.184 0.000 0.856 104 G HN 0.520 nan 8.290 nan 0.000 0.538 105 V N 0.037 119.924 119.914 -0.045 0.000 2.759 105 V HA -0.012 4.108 4.120 -0.001 0.000 0.256 105 V C 1.877 177.796 176.094 -0.291 0.000 1.080 105 V CA 2.887 65.053 62.300 -0.223 0.000 1.101 105 V CB -0.628 31.011 31.823 -0.307 0.000 0.698 105 V HN 0.683 nan 8.190 nan 0.000 0.477 106 H N -0.134 118.972 119.070 0.060 0.000 2.507 106 H HA 0.570 5.126 4.556 -0.001 0.000 0.294 106 H C 0.838 176.080 175.328 -0.143 0.000 1.064 106 H CA 0.155 56.257 56.048 0.089 0.000 1.138 106 H CB 0.027 29.925 29.762 0.226 0.000 1.515 106 H HN 0.469 nan 8.280 nan 0.000 0.547 107 A N 0.688 123.397 122.820 -0.185 0.000 2.546 107 A HA 0.364 4.684 4.320 -0.001 0.000 0.243 107 A C 1.617 178.936 177.584 -0.441 0.000 1.063 107 A CA 0.932 52.752 52.037 -0.361 0.000 0.757 107 A CB -0.473 18.356 19.000 -0.284 0.000 0.991 107 A HN 0.719 nan 8.150 nan 0.000 0.503 108 G N 0.533 108.966 108.800 -0.612 0.000 2.213 108 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.226 108 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.226 108 G C 0.012 174.676 174.900 -0.395 0.000 0.992 108 G CA 0.491 45.325 45.100 -0.443 0.000 0.632 108 G HN 0.808 nan 8.290 nan 0.000 0.511 109 Y N -0.575 119.546 120.300 -0.298 0.000 2.654 109 Y HA 0.806 5.355 4.550 -0.001 0.000 0.327 109 Y C 0.245 175.903 175.900 -0.404 0.000 1.122 109 Y CA -2.094 55.926 58.100 -0.133 0.000 1.227 109 Y CB 0.631 39.122 38.460 0.052 0.000 1.370 109 Y HN 0.010 nan 8.280 nan 0.000 0.528 110 F N 0.395 120.517 119.950 0.286 0.000 2.444 110 F HA 0.628 5.155 4.527 -0.001 0.000 0.342 110 F C 0.312 176.217 175.800 0.174 0.000 1.121 110 F CA -1.293 56.830 58.000 0.204 0.000 0.997 110 F CB 0.979 40.184 39.000 0.342 0.000 1.130 110 F HN 0.486 nan 8.300 nan 0.000 0.454 111 A N 4.932 127.880 122.820 0.212 0.000 2.548 111 A HA -0.048 4.271 4.320 -0.001 0.000 0.247 111 A C 1.101 178.833 177.584 0.246 0.000 1.067 111 A CA -0.305 51.843 52.037 0.185 0.000 0.757 111 A CB -0.074 18.971 19.000 0.075 0.000 0.996 111 A HN 1.092 nan 8.150 nan 0.000 0.504 112 W N 2.477 123.852 121.300 0.124 0.000 2.467 112 W HA 0.122 4.781 4.660 -0.001 0.000 0.275 112 W C 0.111 176.694 176.519 0.107 0.000 1.239 112 W CA 0.818 58.223 57.345 0.100 0.000 1.266 112 W CB -0.461 29.012 29.460 0.022 0.000 1.112 112 W HN 0.683 nan 8.180 nan 0.000 0.576 113 S N 0.451 115.668 115.700 -0.805 0.000 2.614 113 S HA 0.559 5.029 4.470 -0.001 0.000 0.288 113 S C -1.118 173.246 174.600 -0.392 0.000 1.137 113 S CA -0.421 57.264 58.200 -0.859 0.000 0.992 113 S CB 0.863 63.045 63.200 -1.698 0.000 1.026 113 S HN 0.125 nan 8.310 nan 0.000 0.486 114 C N 3.748 122.944 119.300 -0.173 0.000 2.667 114 C HA 0.646 5.105 4.460 -0.001 0.000 0.323 114 C C -0.208 174.751 174.990 -0.051 0.000 1.214 114 C CA -0.869 58.131 59.018 -0.031 0.000 1.721 114 C CB 1.876 29.725 27.740 0.181 0.000 2.275 114 C HN 0.828 nan 8.230 nan 0.000 0.491 115 Q N 1.308 121.088 119.800 -0.034 0.000 2.417 115 Q HA 0.164 4.503 4.340 -0.001 0.000 0.241 115 Q C -1.589 174.390 176.000 -0.034 0.000 1.008 115 Q CA -1.272 54.495 55.803 -0.060 0.000 0.901 115 Q CB 0.286 28.993 28.738 -0.052 0.000 1.259 115 Q HN 0.417 nan 8.270 nan 0.000 0.489 116 P HA -0.168 nan 4.420 nan 0.000 0.219 116 P C 0.422 177.713 177.300 -0.015 0.000 1.146 116 P CA 1.402 64.312 63.100 -0.316 0.000 0.808 116 P CB 0.176 31.688 31.700 -0.313 0.000 0.779 117 D N -1.886 118.523 120.400 0.015 0.000 2.363 117 D HA 0.031 4.671 4.640 -0.001 0.000 0.226 117 D C 1.495 177.788 176.300 -0.012 0.000 1.020 117 D CA 0.949 54.968 54.000 0.033 0.000 0.892 117 D CB -0.840 39.957 40.800 -0.005 0.000 0.900 117 D HN 0.251 nan 8.370 nan 0.000 0.531 118 G N -0.863 107.936 108.800 -0.001 0.000 2.218 118 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.216 118 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.216 118 G C 0.427 175.216 174.900 -0.185 0.000 0.994 118 G CA 0.094 45.013 45.100 -0.302 0.000 0.637 118 G HN 0.446 nan 8.290 nan 0.000 0.505 119 T N 2.577 117.083 114.554 -0.080 0.000 2.902 119 T HA 0.387 4.736 4.350 -0.001 0.000 0.301 119 T C 0.552 175.241 174.700 -0.018 0.000 1.012 119 T CA 0.379 62.453 62.100 -0.044 0.000 1.151 119 T CB 1.009 69.861 68.868 -0.027 0.000 0.946 119 T HN 0.372 nan 8.240 nan 0.000 0.542 120 K N 3.191 123.607 120.400 0.026 0.000 2.322 120 K HA 0.155 4.475 4.320 -0.001 0.000 0.283 120 K C 0.903 177.534 176.600 0.052 0.000 1.042 120 K CA -0.540 55.786 56.287 0.065 0.000 0.958 120 K CB 0.480 33.096 32.500 0.192 0.000 0.984 120 K HN 0.417 nan 8.250 nan 0.000 0.473 121 N N 0.484 119.165 118.700 -0.032 0.000 2.422 121 N HA -0.044 4.696 4.740 -0.001 0.000 0.181 121 N C -0.124 175.394 175.510 0.013 0.000 1.080 121 N CA 0.451 53.468 53.050 -0.055 0.000 0.893 121 N CB 0.611 38.999 38.487 -0.166 0.000 0.973 121 N HN 0.422 nan 8.380 nan 0.000 0.456 122 S N -1.360 114.394 115.700 0.090 0.000 2.547 122 S HA 0.324 4.793 4.470 -0.001 0.000 0.270 122 S C -1.546 173.329 174.600 0.459 0.000 1.150 122 S CA -0.558 57.786 58.200 0.240 0.000 0.850 122 S CB 0.230 63.627 63.200 0.327 0.000 1.118 122 S HN 0.096 nan 8.310 nan 0.000 0.461 123 W N 2.473 123.854 121.300 0.135 0.000 3.102 123 W HA 0.444 5.104 4.660 -0.001 0.000 0.401 123 W C 1.014 177.666 176.519 0.222 0.000 1.070 123 W CA -0.754 56.679 57.345 0.146 0.000 1.921 123 W CB 0.054 29.586 29.460 0.119 0.000 1.118 123 W HN 0.719 nan 8.180 nan 0.000 0.647 124 G N 2.126 111.165 108.800 0.397 0.000 2.367 124 G HA2 0.585 4.544 3.960 -0.001 0.000 0.314 124 G HA3 0.585 4.544 3.960 -0.001 0.000 0.314 124 G C -2.658 172.312 174.900 0.116 0.000 1.130 124 G CA -1.115 44.043 45.100 0.096 0.000 0.864 124 G HN -0.301 nan 8.290 nan 0.000 0.486 125 P HA 0.566 nan 4.420 nan 0.000 0.286 125 P C -1.066 176.127 177.300 -0.177 0.000 1.292 125 P CA -0.653 62.421 63.100 -0.043 0.000 0.842 125 P CB 2.148 33.757 31.700 -0.151 0.000 1.207 126 A N 0.968 123.730 122.820 -0.096 0.000 2.363 126 A HA 0.532 4.852 4.320 -0.001 0.000 0.296 126 A C -2.013 175.398 177.584 -0.290 0.000 1.237 126 A CA -1.668 50.214 52.037 -0.258 0.000 0.773 126 A CB 0.630 19.547 19.000 -0.138 0.000 1.153 126 A HN 0.220 nan 8.150 nan 0.000 0.473 127 P HA -0.208 nan 4.420 nan 0.000 0.218 127 P C 0.943 178.029 177.300 -0.357 0.000 1.146 127 P CA 1.745 64.646 63.100 -0.332 0.000 0.813 127 P CB 0.211 31.690 31.700 -0.368 0.000 0.778 128 D N -1.234 118.706 120.400 -0.768 0.000 2.264 128 D HA -0.079 4.561 4.640 -0.001 0.000 0.208 128 D C 2.095 178.264 176.300 -0.218 0.000 0.966 128 D CA 1.388 55.033 54.000 -0.592 0.000 0.864 128 D CB -1.383 38.817 40.800 -0.999 0.000 0.933 128 D HN 0.135 nan 8.370 nan 0.000 0.499 129 G N 0.822 109.461 108.800 -0.269 0.000 2.433 129 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.216 129 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.216 129 G C 1.625 176.409 174.900 -0.193 0.000 1.186 129 G CA 0.713 45.615 45.100 -0.329 0.000 0.779 129 G HN 0.214 nan 8.290 nan 0.000 0.543 130 E N 0.791 121.081 120.200 0.151 0.000 2.070 130 E HA -0.148 4.202 4.350 -0.001 0.000 0.197 130 E C 2.571 179.412 176.600 0.403 0.000 1.004 130 E CA 1.639 58.294 56.400 0.426 0.000 0.805 130 E CB -0.234 29.730 29.700 0.441 0.000 0.744 130 E HN 0.830 nan 8.360 nan 0.000 0.451 131 E N -0.836 119.604 120.200 0.401 0.000 2.106 131 E HA -0.214 4.135 4.350 -0.001 0.000 0.192 131 E C 1.762 178.693 176.600 0.551 0.000 0.984 131 E CA 0.966 57.709 56.400 0.572 0.000 0.806 131 E CB -0.514 29.594 29.700 0.679 0.000 0.750 131 E HN 0.377 nan 8.360 nan 0.000 0.458 132 Y N 0.129 120.612 120.300 0.304 0.000 2.200 132 Y HA -0.136 4.413 4.550 -0.001 0.000 0.290 132 Y C 2.029 178.054 175.900 0.208 0.000 1.137 132 Y CA 1.263 59.563 58.100 0.332 0.000 1.163 132 Y CB -0.183 38.401 38.460 0.207 0.000 0.988 132 Y HN -0.026 nan 8.280 nan 0.000 0.518 133 F N -0.514 119.596 119.950 0.267 0.000 2.091 133 F HA -0.305 4.221 4.527 -0.001 0.000 0.299 133 F C 2.488 178.249 175.800 -0.065 0.000 1.103 133 F CA 1.169 59.184 58.000 0.025 0.000 1.228 133 F CB -1.346 37.602 39.000 -0.087 0.000 0.984 133 F HN 0.018 nan 8.300 nan 0.000 0.477 134 A N -0.312 122.626 122.820 0.196 0.000 1.883 134 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 134 A C 2.176 179.731 177.584 -0.048 0.000 1.186 134 A CA 1.748 53.737 52.037 -0.079 0.000 0.624 134 A CB -1.165 17.712 19.000 -0.206 0.000 0.822 134 A HN 0.337 nan 8.150 nan 0.000 0.444 135 L N -0.493 120.852 121.223 0.204 0.000 2.072 135 L HA 0.038 4.377 4.340 -0.001 0.000 0.205 135 L C 2.719 179.384 176.870 -0.342 0.000 1.079 135 L CA 1.931 56.748 54.840 -0.038 0.000 0.752 135 L CB -0.749 40.981 42.059 -0.548 0.000 0.906 135 L HN 0.351 nan 8.230 nan 0.000 0.436 136 A N -0.533 122.248 122.820 -0.065 0.000 1.908 136 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 136 A C 2.258 179.885 177.584 0.072 0.000 1.181 136 A CA 2.065 54.181 52.037 0.132 0.000 0.627 136 A CB -0.892 18.326 19.000 0.364 0.000 0.818 136 A HN 0.480 nan 8.150 nan 0.000 0.445 137 L N -2.061 119.129 121.223 -0.055 0.000 2.046 137 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 137 L C 2.482 179.164 176.870 -0.314 0.000 1.077 137 L CA 1.217 55.931 54.840 -0.210 0.000 0.747 137 L CB -0.576 41.260 42.059 -0.370 0.000 0.896 137 L HN 0.350 nan 8.230 nan 0.000 0.432 138 F N -0.645 119.139 119.950 -0.277 0.000 2.095 138 F HA -0.241 4.285 4.527 -0.001 0.000 0.298 138 F C 2.325 177.660 175.800 -0.776 0.000 1.104 138 F CA 1.345 59.037 58.000 -0.514 0.000 1.232 138 F CB -0.829 38.003 39.000 -0.280 0.000 0.987 138 F HN -0.051 nan 8.300 nan 0.000 0.475 139 F N 0.108 119.852 119.950 -0.344 0.000 2.171 139 F HA -0.115 4.411 4.527 -0.001 0.000 0.300 139 F C 2.520 177.861 175.800 -0.765 0.000 1.090 139 F CA 0.617 58.373 58.000 -0.406 0.000 1.293 139 F CB -1.725 37.187 39.000 -0.147 0.000 1.013 139 F HN -0.041 nan 8.300 nan 0.000 0.486 140 A N -0.786 121.585 122.820 -0.747 0.000 1.902 140 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 140 A C 2.510 179.625 177.584 -0.783 0.000 1.181 140 A CA 2.060 53.290 52.037 -1.344 0.000 0.623 140 A CB -1.252 16.633 19.000 -1.858 0.000 0.818 140 A HN 0.335 nan 8.150 nan 0.000 0.443 141 S N -0.873 114.579 115.700 -0.412 0.000 2.370 141 S HA -0.236 4.233 4.470 -0.001 0.000 0.226 141 S C 1.825 176.405 174.600 -0.032 0.000 1.033 141 S CA 1.801 59.985 58.200 -0.027 0.000 1.011 141 S CB -0.599 62.596 63.200 -0.009 0.000 0.852 141 S HN 0.798 nan 8.310 nan 0.000 0.457 142 H N -0.170 118.771 119.070 -0.214 0.000 2.395 142 H HA 0.153 4.709 4.556 -0.001 0.000 0.299 142 H C 2.607 177.785 175.328 -0.251 0.000 1.070 142 H CA 0.895 56.819 56.048 -0.206 0.000 1.356 142 H CB 0.095 29.728 29.762 -0.215 0.000 1.401 142 H HN 0.293 nan 8.280 nan 0.000 0.524 143 R N -0.075 120.170 120.500 -0.425 0.000 2.093 143 R HA -0.074 4.266 4.340 -0.001 0.000 0.224 143 R C 1.029 177.104 176.300 -0.376 0.000 1.101 143 R CA 1.008 56.710 56.100 -0.663 0.000 0.979 143 R CB 0.219 29.619 30.300 -1.500 0.000 0.877 143 R HN 0.441 nan 8.270 nan 0.000 0.441 144 W N -0.215 120.998 121.300 -0.145 0.000 2.868 144 W HA 0.384 5.044 4.660 -0.001 0.000 0.320 144 W C 0.400 176.930 176.519 0.019 0.000 1.076 144 W CA 0.350 57.645 57.345 -0.083 0.000 1.576 144 W CB -0.029 29.361 29.460 -0.118 0.000 1.030 144 W HN 0.151 nan 8.180 nan 0.000 0.558 145 G N 1.928 110.862 108.800 0.223 0.000 2.716 145 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.686 145 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.686 145 G C -0.763 174.304 174.900 0.278 0.000 1.337 145 G CA -0.883 44.335 45.100 0.197 0.000 0.829 145 G HN -0.110 nan 8.290 nan 0.000 0.599 146 D N 0.599 121.111 120.400 0.186 0.000 2.458 146 D HA 0.471 5.111 4.640 -0.001 0.000 0.243 146 D C 1.263 177.566 176.300 0.005 0.000 1.146 146 D CA 1.310 55.362 54.000 0.086 0.000 0.877 146 D CB 0.877 41.711 40.800 0.056 0.000 1.176 146 D HN 0.834 nan 8.370 nan 0.000 0.461 147 G N 1.568 110.282 108.800 -0.144 0.000 2.527 147 G HA2 0.011 3.971 3.960 -0.001 0.000 0.248 147 G HA3 0.011 3.971 3.960 -0.001 0.000 0.248 147 G C 0.610 175.504 174.900 -0.010 0.000 1.231 147 G CA -0.508 44.556 45.100 -0.060 0.000 0.838 147 G HN 0.350 nan 8.290 nan 0.000 0.570 148 D N -0.550 119.860 120.400 0.017 0.000 2.224 148 D HA -0.014 4.626 4.640 -0.001 0.000 0.205 148 D C 1.195 177.518 176.300 0.038 0.000 0.965 148 D CA 0.982 54.996 54.000 0.023 0.000 0.852 148 D CB 0.376 41.186 40.800 0.017 0.000 0.947 148 D HN 0.774 nan 8.370 nan 0.000 0.494 149 E N 0.500 120.750 120.200 0.084 0.000 2.195 149 E HA 0.330 4.679 4.350 -0.001 0.000 0.271 149 E C -0.617 176.053 176.600 0.118 0.000 0.923 149 E CA -0.813 55.648 56.400 0.102 0.000 0.790 149 E CB 1.466 31.238 29.700 0.119 0.000 1.155 149 E HN -0.102 nan 8.360 nan 0.000 0.402 150 Q N 2.392 122.198 119.800 0.011 0.000 2.364 150 Q HA 0.094 4.433 4.340 -0.001 0.000 0.267 150 Q C -1.582 174.286 176.000 -0.220 0.000 0.999 150 Q CA -1.405 54.344 55.803 -0.091 0.000 0.886 150 Q CB 0.622 29.300 28.738 -0.099 0.000 1.243 150 Q HN 0.529 nan 8.270 nan 0.000 0.415 151 P HA 0.069 nan 4.420 nan 0.000 0.254 151 P C -0.424 176.761 177.300 -0.193 0.000 1.494 151 P CA 0.244 63.123 63.100 -0.368 0.000 0.961 151 P CB 0.094 31.462 31.700 -0.552 0.000 1.493 152 F N 0.890 120.878 119.950 0.062 0.000 2.731 152 F HA 0.078 4.604 4.527 -0.001 0.000 0.304 152 F C 1.213 176.651 175.800 -0.604 0.000 1.133 152 F CA -0.374 57.495 58.000 -0.218 0.000 1.380 152 F CB -0.843 38.060 39.000 -0.161 0.000 1.079 152 F HN 0.001 nan 8.300 nan 0.000 0.550 153 N N 0.230 118.842 118.700 -0.146 0.000 3.050 153 N HA -0.094 4.646 4.740 -0.001 0.000 0.289 153 N C 0.494 175.976 175.510 -0.047 0.000 1.209 153 N CA -0.107 52.875 53.050 -0.113 0.000 1.154 153 N CB -0.582 37.888 38.487 -0.028 0.000 1.444 153 N HN 0.200 nan 8.380 nan 0.000 0.529 154 Y N 1.270 121.625 120.300 0.091 0.000 2.097 154 Y HA -0.276 4.274 4.550 -0.001 0.000 0.282 154 Y C 2.760 178.587 175.900 -0.122 0.000 1.152 154 Y CA 1.732 59.817 58.100 -0.025 0.000 1.136 154 Y CB -0.883 37.543 38.460 -0.056 0.000 0.975 154 Y HN 0.538 nan 8.280 nan 0.000 0.498 155 S N -0.262 115.496 115.700 0.096 0.000 2.383 155 S HA -0.197 4.273 4.470 -0.001 0.000 0.227 155 S C 1.738 176.347 174.600 0.016 0.000 1.026 155 S CA 1.371 59.595 58.200 0.040 0.000 0.981 155 S CB -0.510 62.794 63.200 0.174 0.000 0.818 155 S HN 0.579 nan 8.310 nan 0.000 0.472 156 E N 0.845 121.068 120.200 0.038 0.000 2.077 156 E HA -0.124 4.226 4.350 -0.001 0.000 0.193 156 E C 2.529 179.135 176.600 0.009 0.000 0.989 156 E CA 1.231 57.650 56.400 0.032 0.000 0.800 156 E CB -0.125 29.590 29.700 0.026 0.000 0.746 156 E HN 0.541 nan 8.360 nan 0.000 0.452 157 Q N 0.069 119.875 119.800 0.011 0.000 2.084 157 Q HA -0.130 4.209 4.340 -0.001 0.000 0.202 157 Q C 2.232 178.207 176.000 -0.042 0.000 0.978 157 Q CA 1.344 57.176 55.803 0.049 0.000 0.844 157 Q CB -0.328 28.512 28.738 0.170 0.000 0.898 157 Q HN 0.245 nan 8.270 nan 0.000 0.426 158 A N 1.403 124.074 122.820 -0.248 0.000 1.877 158 A HA -0.192 4.127 4.320 -0.001 0.000 0.216 158 A C 2.183 179.571 177.584 -0.328 0.000 1.186 158 A CA 1.388 53.105 52.037 -0.533 0.000 0.620 158 A CB -0.458 17.705 19.000 -1.395 0.000 0.822 158 A HN 0.246 nan 8.150 nan 0.000 0.443 159 R N -0.517 119.899 120.500 -0.139 0.000 2.092 159 R HA -0.113 4.227 4.340 -0.001 0.000 0.231 159 R C 2.394 178.765 176.300 0.118 0.000 1.119 159 R CA 1.473 57.631 56.100 0.097 0.000 0.970 159 R CB -0.296 30.113 30.300 0.181 0.000 0.864 159 R HN 0.619 nan 8.270 nan 0.000 0.440 160 K N 1.010 121.459 120.400 0.082 0.000 2.026 160 K HA -0.175 4.144 4.320 -0.001 0.000 0.208 160 K C 2.087 178.802 176.600 0.191 0.000 1.048 160 K CA 1.206 57.563 56.287 0.116 0.000 0.929 160 K CB -0.118 32.422 32.500 0.066 0.000 0.713 160 K HN 0.036 nan 8.250 nan 0.000 0.439 161 L N 1.708 123.035 121.223 0.174 0.000 2.017 161 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 161 L C 2.053 179.079 176.870 0.260 0.000 1.073 161 L CA 1.492 56.491 54.840 0.265 0.000 0.745 161 L CB -0.369 41.880 42.059 0.317 0.000 0.894 161 L HN 0.223 nan 8.230 nan 0.000 0.432 162 L N -1.190 120.127 121.223 0.157 0.000 2.201 162 L HA -0.211 4.129 4.340 -0.001 0.000 0.212 162 L C 2.547 179.583 176.870 0.277 0.000 1.105 162 L CA 1.228 56.175 54.840 0.178 0.000 0.775 162 L CB -0.775 41.269 42.059 -0.025 0.000 0.913 162 L HN 0.477 nan 8.230 nan 0.000 0.440 163 H N 0.145 119.332 119.070 0.194 0.000 2.319 163 H HA -0.168 4.388 4.556 -0.001 0.000 0.299 163 H C 2.164 177.615 175.328 0.206 0.000 1.092 163 H CA 2.313 58.484 56.048 0.205 0.000 1.302 163 H CB -0.051 29.777 29.762 0.111 0.000 1.373 163 H HN 0.093 nan 8.280 nan 0.000 0.497 164 T N -0.464 114.166 114.554 0.127 0.000 2.708 164 T HA -0.210 4.139 4.350 -0.001 0.000 0.266 164 T C 2.385 177.176 174.700 0.150 0.000 1.037 164 T CA 1.378 63.506 62.100 0.046 0.000 1.146 164 T CB -0.870 68.012 68.868 0.024 0.000 0.865 164 T HN 0.510 nan 8.240 nan 0.000 0.435 165 C N 0.983 120.484 119.300 0.335 0.000 2.411 165 C HA -0.012 4.448 4.460 -0.001 0.000 0.279 165 C C 2.853 177.977 174.990 0.223 0.000 1.288 165 C CA 0.304 59.607 59.018 0.476 0.000 1.764 165 C CB -1.137 26.949 27.740 0.576 0.000 1.974 165 C HN 0.379 nan 8.230 nan 0.000 0.498 166 V N -1.291 118.566 119.914 -0.094 0.000 2.575 166 V HA -0.047 4.073 4.120 -0.001 0.000 0.242 166 V C 1.991 177.731 176.094 -0.590 0.000 1.045 166 V CA 1.494 63.465 62.300 -0.547 0.000 1.065 166 V CB -0.624 30.629 31.823 -0.950 0.000 0.717 166 V HN 0.592 nan 8.190 nan 0.000 0.467 167 H N -0.919 117.946 119.070 -0.341 0.000 2.705 167 H HA 0.233 4.789 4.556 -0.001 0.000 0.269 167 H C 0.930 176.145 175.328 -0.188 0.000 0.998 167 H CA -0.299 55.554 56.048 -0.326 0.000 1.193 167 H CB 0.267 29.704 29.762 -0.542 0.000 1.485 167 H HN 0.424 nan 8.280 nan 0.000 0.521 168 N N 0.615 119.295 118.700 -0.033 0.000 2.412 168 N HA -0.033 4.706 4.740 -0.001 0.000 0.254 168 N C 0.998 176.514 175.510 0.011 0.000 1.232 168 N CA 1.188 54.231 53.050 -0.011 0.000 0.880 168 N CB 0.458 38.955 38.487 0.016 0.000 1.076 168 N HN 0.543 nan 8.380 nan 0.000 0.458 169 G N 2.468 111.252 108.800 -0.026 0.000 2.194 169 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.236 169 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.236 169 G C 0.697 175.596 174.900 -0.002 0.000 0.987 169 G CA 0.279 45.359 45.100 -0.032 0.000 0.635 169 G HN 0.689 nan 8.290 nan 0.000 0.520 170 E N -0.099 120.109 120.200 0.013 0.000 2.208 170 E HA 0.229 4.578 4.350 -0.001 0.000 0.193 170 E C 1.974 178.583 176.600 0.015 0.000 0.988 170 E CA 0.784 57.200 56.400 0.027 0.000 0.828 170 E CB 0.013 29.749 29.700 0.060 0.000 0.763 170 E HN 0.586 nan 8.360 nan 0.000 0.478 171 G N 0.168 108.970 108.800 0.005 0.000 4.683 171 G HA2 0.493 4.453 3.960 -0.001 0.000 0.273 171 G HA3 0.493 4.453 3.960 -0.001 0.000 0.273 171 G C -0.162 174.724 174.900 -0.023 0.000 1.065 171 G CA 0.156 45.253 45.100 -0.005 0.000 0.837 171 G HN 0.287 nan 8.290 nan 0.000 0.526 172 G N 0.102 108.878 108.800 -0.040 0.000 2.489 172 G HA2 0.577 4.536 3.960 -0.001 0.000 0.305 172 G HA3 0.577 4.536 3.960 -0.001 0.000 0.305 172 G C -2.303 172.539 174.900 -0.096 0.000 1.311 172 G CA -0.377 44.684 45.100 -0.064 0.000 0.813 172 G HN -0.112 nan 8.290 nan 0.000 0.480 173 P HA 0.205 nan 4.420 nan 0.000 0.249 173 P C 1.098 178.185 177.300 -0.355 0.000 1.229 173 P CA 0.672 63.663 63.100 -0.182 0.000 0.788 173 P CB 0.361 31.982 31.700 -0.132 0.000 1.072 174 G N -0.275 108.348 108.800 -0.296 0.000 2.653 174 G HA2 0.249 4.209 3.960 -0.001 0.000 0.265 174 G HA3 0.249 4.209 3.960 -0.001 0.000 0.265 174 G C -1.070 173.574 174.900 -0.427 0.000 1.237 174 G CA -0.229 44.684 45.100 -0.312 0.000 0.946 174 G HN 0.262 nan 8.290 nan 0.000 0.522 175 H N -0.378 118.770 119.070 0.131 0.000 2.895 175 H HA 0.425 4.981 4.556 -0.001 0.000 0.373 175 H C -2.241 173.221 175.328 0.223 0.000 1.174 175 H CA -1.466 54.666 56.048 0.139 0.000 1.144 175 H CB 2.832 32.665 29.762 0.119 0.000 1.793 175 H HN 0.365 nan 8.280 nan 0.000 0.551 176 P HA 0.096 nan 4.420 nan 0.000 0.276 176 P C -0.096 177.347 177.300 0.239 0.000 1.252 176 P CA -0.330 62.925 63.100 0.257 0.000 0.802 176 P CB 1.459 33.224 31.700 0.109 0.000 1.035 177 M N -1.268 118.507 119.600 0.291 0.000 2.502 177 M HA 0.132 4.611 4.480 -0.001 0.000 0.243 177 M C 0.303 176.591 176.300 -0.019 0.000 1.130 177 M CA 0.843 56.199 55.300 0.094 0.000 1.055 177 M CB 0.251 32.901 32.600 0.083 0.000 1.457 177 M HN 0.331 nan 8.290 nan 0.000 0.488 178 W N 1.262 122.562 121.300 -0.001 0.000 2.666 178 W HA 0.305 4.964 4.660 -0.001 0.000 0.334 178 W C -0.212 176.286 176.519 -0.034 0.000 1.051 178 W CA -0.985 56.355 57.345 -0.009 0.000 1.224 178 W CB 0.873 30.367 29.460 0.056 0.000 1.405 178 W HN -0.050 nan 8.180 nan 0.000 0.513 179 N N 2.942 121.696 118.700 0.090 0.000 2.475 179 N HA 0.017 4.757 4.740 -0.001 0.000 0.267 179 N C 1.050 176.595 175.510 0.059 0.000 1.169 179 N CA 0.376 53.432 53.050 0.010 0.000 0.947 179 N CB 0.892 39.271 38.487 -0.179 0.000 1.061 179 N HN 0.314 nan 8.380 nan 0.000 0.466 180 R N 2.519 123.037 120.500 0.031 0.000 2.189 180 R HA -0.046 4.294 4.340 -0.001 0.000 0.218 180 R C 0.497 176.820 176.300 0.039 0.000 1.074 180 R CA 0.777 56.900 56.100 0.039 0.000 0.991 180 R CB 0.022 30.282 30.300 -0.067 0.000 0.883 180 R HN 0.658 nan 8.270 nan 0.000 0.457 181 D N 0.652 121.043 120.400 -0.014 0.000 2.149 181 D HA -0.097 4.543 4.640 -0.001 0.000 0.206 181 D C 1.330 177.592 176.300 -0.063 0.000 0.967 181 D CA 1.176 55.156 54.000 -0.033 0.000 0.848 181 D CB -0.189 40.586 40.800 -0.041 0.000 0.998 181 D HN 0.314 nan 8.370 nan 0.000 0.474 182 N N 0.299 118.921 118.700 -0.128 0.000 2.299 182 N HA -0.041 4.698 4.740 -0.001 0.000 0.187 182 N C 0.059 175.483 175.510 -0.142 0.000 1.099 182 N CA 0.156 53.103 53.050 -0.171 0.000 0.867 182 N CB 0.168 38.470 38.487 -0.308 0.000 0.974 182 N HN -0.164 nan 8.380 nan 0.000 0.477 183 K N -0.779 119.576 120.400 -0.075 0.000 3.209 183 K HA -0.145 4.174 4.320 -0.001 0.000 0.289 183 K C -0.984 175.651 176.600 0.059 0.000 1.191 183 K CA 0.726 56.975 56.287 -0.063 0.000 0.851 183 K CB -2.053 30.261 32.500 -0.311 0.000 1.242 183 K HN 0.378 nan 8.250 nan 0.000 0.480 184 L N 0.582 121.787 121.223 -0.030 0.000 2.309 184 L HA 0.445 4.784 4.340 -0.001 0.000 0.282 184 L C 0.871 177.555 176.870 -0.311 0.000 1.036 184 L CA -1.014 53.775 54.840 -0.085 0.000 0.806 184 L CB 1.191 43.097 42.059 -0.254 0.000 1.220 184 L HN 0.138 nan 8.230 nan 0.000 0.429 185 I N 2.997 123.133 120.570 -0.724 0.000 2.752 185 I HA -0.018 4.152 4.170 -0.001 0.000 0.287 185 I C 0.131 175.931 176.117 -0.528 0.000 1.188 185 I CA 0.192 60.743 61.300 -1.249 0.000 1.427 185 I CB 0.387 37.626 38.000 -1.268 0.000 1.365 185 I HN 0.635 nan 8.210 nan 0.000 0.585 186 K N 6.061 126.194 120.400 -0.445 0.000 2.095 186 K HA 0.149 4.469 4.320 -0.001 0.000 0.252 186 K C 0.323 176.784 176.600 -0.230 0.000 0.977 186 K CA -0.560 55.587 56.287 -0.234 0.000 0.900 186 K CB 1.201 33.574 32.500 -0.211 0.000 1.060 186 K HN 0.509 nan 8.250 nan 0.000 0.449 187 F N 2.559 122.208 119.950 -0.501 0.000 2.102 187 F HA -0.037 4.490 4.527 -0.001 0.000 0.298 187 F C 0.668 176.261 175.800 -0.344 0.000 1.105 187 F CA 1.135 58.800 58.000 -0.559 0.000 1.239 187 F CB 0.212 38.593 39.000 -1.033 0.000 0.991 187 F HN 0.440 nan 8.300 nan 0.000 0.474 188 I N -5.105 115.048 120.570 -0.696 0.000 3.102 188 I HA 0.364 4.534 4.170 -0.001 0.000 0.310 188 I C -2.395 173.521 176.117 -0.335 0.000 1.246 188 I CA -2.316 58.625 61.300 -0.600 0.000 0.979 188 I CB 1.353 38.968 38.000 -0.642 0.000 1.267 188 I HN -0.396 nan 8.210 nan 0.000 0.451 189 P HA -0.153 nan 4.420 nan 0.000 0.219 189 P C 0.755 178.073 177.300 0.029 0.000 1.146 189 P CA 1.328 64.413 63.100 -0.025 0.000 0.808 189 P CB 0.034 31.826 31.700 0.154 0.000 0.779 190 E N -0.443 119.773 120.200 0.027 0.000 2.463 190 E HA 0.057 4.406 4.350 -0.001 0.000 0.193 190 E C 0.556 177.103 176.600 -0.089 0.000 1.041 190 E CA 0.092 56.489 56.400 -0.006 0.000 0.879 190 E CB -0.420 29.358 29.700 0.131 0.000 0.997 190 E HN 0.140 nan 8.360 nan 0.000 0.478 191 V N -1.819 118.002 119.914 -0.154 0.000 3.096 191 V HA 0.529 4.648 4.120 -0.001 0.000 0.319 191 V C -0.168 175.806 176.094 -0.200 0.000 1.103 191 V CA -0.963 61.225 62.300 -0.186 0.000 1.016 191 V CB 2.111 33.711 31.823 -0.373 0.000 1.090 191 V HN -0.089 nan 8.190 nan 0.000 0.449 192 E N 2.122 122.238 120.200 -0.141 0.000 3.786 192 E HA 0.423 4.772 4.350 -0.001 0.000 0.215 192 E C -1.152 175.120 176.600 -0.546 0.000 1.188 192 E CA 0.140 56.440 56.400 -0.167 0.000 1.248 192 E CB 0.841 30.564 29.700 0.039 0.000 1.260 192 E HN 0.739 nan 8.360 nan 0.000 0.426 193 F N -2.259 117.338 119.950 -0.589 0.000 2.745 193 F HA 0.754 5.281 4.527 -0.001 0.000 0.316 193 F C -0.393 175.210 175.800 -0.327 0.000 1.155 193 F CA -1.076 56.551 58.000 -0.622 0.000 0.937 193 F CB 1.241 40.036 39.000 -0.341 0.000 1.361 193 F HN -0.181 nan 8.300 nan 0.000 0.472 194 S N -0.715 115.012 115.700 0.044 0.000 2.851 194 S HA 0.592 5.061 4.470 -0.001 0.000 0.317 194 S C -2.305 172.309 174.600 0.024 0.000 1.144 194 S CA -0.444 57.782 58.200 0.042 0.000 0.862 194 S CB 1.638 64.956 63.200 0.197 0.000 1.259 194 S HN 0.943 nan 8.310 nan 0.000 0.564 195 D N 0.282 120.653 120.400 -0.048 0.000 2.478 195 D HA 0.381 5.021 4.640 -0.001 0.000 0.240 195 D C -2.281 174.090 176.300 0.118 0.000 1.364 195 D CA -1.618 52.261 54.000 -0.202 0.000 0.987 195 D CB 1.857 42.045 40.800 -1.020 0.000 1.328 195 D HN 0.044 nan 8.370 nan 0.000 0.584 196 P HA -0.195 nan 4.420 nan 0.000 0.217 196 P C 1.483 179.023 177.300 0.399 0.000 1.151 196 P CA 1.549 64.855 63.100 0.343 0.000 0.849 196 P CB 0.191 31.987 31.700 0.160 0.000 0.787 197 S N -2.154 113.736 115.700 0.317 0.000 2.469 197 S HA -0.136 4.333 4.470 -0.001 0.000 0.238 197 S C 1.600 176.518 174.600 0.531 0.000 0.998 197 S CA 0.892 59.318 58.200 0.377 0.000 0.957 197 S CB -1.381 62.028 63.200 0.349 0.000 0.764 197 S HN -0.056 nan 8.310 nan 0.000 0.514 198 F N 1.794 121.891 119.950 0.246 0.000 2.710 198 F HA 0.245 4.772 4.527 -0.001 0.000 0.298 198 F C 1.393 177.236 175.800 0.073 0.000 1.137 198 F CA -0.739 57.333 58.000 0.120 0.000 1.444 198 F CB -0.908 38.091 39.000 -0.002 0.000 1.111 198 F HN 0.315 nan 8.300 nan 0.000 0.580 199 H N 1.802 121.077 119.070 0.342 0.000 2.944 199 H HA 0.269 4.824 4.556 -0.001 0.000 0.278 199 H C 0.015 175.379 175.328 0.060 0.000 1.083 199 H CA 0.128 56.350 56.048 0.291 0.000 1.479 199 H CB 0.676 30.629 29.762 0.318 0.000 1.486 199 H HN 0.007 nan 8.280 nan 0.000 0.493 200 L N 6.802 127.892 121.223 -0.221 0.000 2.556 200 L HA 0.189 4.528 4.340 -0.001 0.000 0.243 200 L C -1.624 174.552 176.870 -1.156 0.000 1.331 200 L CA -1.610 52.778 54.840 -0.753 0.000 0.927 200 L CB 1.452 42.720 42.059 -1.318 0.000 1.219 200 L HN 0.365 nan 8.230 nan 0.000 0.490 201 P HA -0.215 nan 4.420 nan 0.000 0.218 201 P C 1.301 178.420 177.300 -0.302 0.000 1.148 201 P CA 1.525 64.445 63.100 -0.300 0.000 0.822 201 P CB -0.095 31.599 31.700 -0.009 0.000 0.784 202 H N -1.531 117.388 119.070 -0.252 0.000 2.421 202 H HA -0.046 4.510 4.556 -0.001 0.000 0.298 202 H C 1.779 177.162 175.328 0.092 0.000 1.087 202 H CA 0.837 56.899 56.048 0.024 0.000 1.330 202 H CB -1.539 28.416 29.762 0.322 0.000 1.388 202 H HN 0.063 nan 8.280 nan 0.000 0.526 203 F N 1.496 120.931 119.950 -0.859 0.000 2.146 203 F HA -0.100 4.427 4.527 -0.001 0.000 0.298 203 F C 2.231 177.344 175.800 -1.145 0.000 1.096 203 F CA 0.558 57.988 58.000 -0.951 0.000 1.275 203 F CB -0.921 37.431 39.000 -1.079 0.000 1.008 203 F HN 0.072 nan 8.300 nan 0.000 0.480 204 Y N 0.284 120.259 120.300 -0.541 0.000 2.293 204 Y HA -0.109 4.440 4.550 -0.001 0.000 0.291 204 Y C 2.270 177.972 175.900 -0.329 0.000 1.137 204 Y CA 0.193 58.055 58.100 -0.397 0.000 1.202 204 Y CB -1.460 37.059 38.460 0.098 0.000 0.990 204 Y HN 0.105 nan 8.280 nan 0.000 0.537 205 E N 0.457 120.463 120.200 -0.324 0.000 2.085 205 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 205 E C 2.262 178.590 176.600 -0.454 0.000 0.994 205 E CA 1.219 57.328 56.400 -0.485 0.000 0.801 205 E CB -0.536 28.502 29.700 -1.104 0.000 0.743 205 E HN 0.481 nan 8.360 nan 0.000 0.453 206 L N -0.097 120.818 121.223 -0.513 0.000 2.109 206 L HA -0.112 4.227 4.340 -0.001 0.000 0.207 206 L C 2.441 178.910 176.870 -0.668 0.000 1.086 206 L CA 0.614 54.986 54.840 -0.781 0.000 0.760 206 L CB -0.427 41.147 42.059 -0.809 0.000 0.910 206 L HN 0.017 nan 8.230 nan 0.000 0.437 207 F N 0.549 120.198 119.950 -0.500 0.000 2.216 207 F HA -0.199 4.328 4.527 -0.001 0.000 0.300 207 F C 2.949 178.556 175.800 -0.322 0.000 1.085 207 F CA 1.132 58.809 58.000 -0.538 0.000 1.326 207 F CB -1.494 36.848 39.000 -1.097 0.000 1.027 207 F HN 0.193 nan 8.300 nan 0.000 0.497 208 S N -0.352 115.349 115.700 0.000 0.000 2.507 208 S HA -0.065 4.405 4.470 -0.001 0.000 0.235 208 S C 1.696 176.290 174.600 -0.011 0.000 0.988 208 S CA 0.723 58.982 58.200 0.098 0.000 0.944 208 S CB -0.643 62.598 63.200 0.068 0.000 0.762 208 S HN 0.445 nan 8.310 nan 0.000 0.526 209 L N -1.861 119.233 121.223 -0.215 0.000 2.470 209 L HA 0.325 4.664 4.340 -0.001 0.000 0.219 209 L C 1.826 178.697 176.870 0.002 0.000 1.071 209 L CA 0.089 54.803 54.840 -0.210 0.000 0.850 209 L CB -0.088 41.662 42.059 -0.515 0.000 1.040 209 L HN 0.383 nan 8.230 nan 0.000 0.475 210 W N 0.133 121.352 121.300 -0.136 0.000 2.865 210 W HA 0.450 5.109 4.660 -0.001 0.000 0.300 210 W C 1.098 177.529 176.519 -0.146 0.000 1.096 210 W CA -0.771 56.387 57.345 -0.312 0.000 1.524 210 W CB -0.489 28.404 29.460 -0.945 0.000 0.991 210 W HN -0.130 nan 8.180 nan 0.000 0.571 211 A N 1.748 124.675 122.820 0.179 0.000 2.346 211 A HA 0.204 4.524 4.320 -0.001 0.000 0.255 211 A C 0.698 178.464 177.584 0.304 0.000 1.113 211 A CA -0.124 52.102 52.037 0.314 0.000 0.798 211 A CB -0.138 19.029 19.000 0.278 0.000 1.073 211 A HN 0.050 nan 8.150 nan 0.000 0.502 212 N N 0.701 119.580 118.700 0.298 0.000 2.293 212 N HA -0.045 4.695 4.740 -0.001 0.000 0.253 212 N C 1.076 176.722 175.510 0.227 0.000 1.248 212 N CA 0.422 53.612 53.050 0.233 0.000 0.845 212 N CB 0.327 38.941 38.487 0.212 0.000 1.073 212 N HN 0.699 nan 8.380 nan 0.000 0.464 213 E N 1.462 121.766 120.200 0.174 0.000 2.118 213 E HA -0.262 4.087 4.350 -0.001 0.000 0.195 213 E C 1.256 177.949 176.600 0.154 0.000 0.992 213 E CA 1.224 57.718 56.400 0.157 0.000 0.804 213 E CB 0.071 29.843 29.700 0.119 0.000 0.741 213 E HN 0.732 nan 8.360 nan 0.000 0.458 214 E N 0.669 120.954 120.200 0.142 0.000 2.333 214 E HA -0.192 4.158 4.350 -0.001 0.000 0.198 214 E C 0.742 177.441 176.600 0.165 0.000 1.007 214 E CA 1.187 57.665 56.400 0.131 0.000 0.845 214 E CB 0.071 29.831 29.700 0.100 0.000 0.766 214 E HN 0.122 nan 8.360 nan 0.000 0.507 215 D N 0.178 120.710 120.400 0.219 0.000 2.398 215 D HA 0.114 4.753 4.640 -0.001 0.000 0.210 215 D C 1.341 177.827 176.300 0.310 0.000 1.094 215 D CA -0.093 54.034 54.000 0.213 0.000 0.839 215 D CB 0.166 41.106 40.800 0.234 0.000 0.963 215 D HN 0.163 nan 8.370 nan 0.000 0.506 216 R N 0.268 120.942 120.500 0.290 0.000 2.092 216 R HA -0.030 4.309 4.340 -0.001 0.000 0.231 216 R C 2.027 178.453 176.300 0.210 0.000 1.119 216 R CA 0.672 56.948 56.100 0.293 0.000 0.970 216 R CB -0.061 30.360 30.300 0.202 0.000 0.864 216 R HN 0.031 nan 8.270 nan 0.000 0.440 217 V N 0.775 120.775 119.914 0.143 0.000 2.307 217 V HA -0.244 3.876 4.120 -0.001 0.000 0.245 217 V C 1.911 178.029 176.094 0.040 0.000 1.045 217 V CA 1.713 64.061 62.300 0.081 0.000 1.024 217 V CB -0.545 31.316 31.823 0.063 0.000 0.651 217 V HN 0.226 nan 8.190 nan 0.000 0.449 218 F N -0.020 119.860 119.950 -0.117 0.000 2.091 218 F HA -0.273 4.254 4.527 -0.001 0.000 0.299 218 F C 2.019 177.628 175.800 -0.318 0.000 1.103 218 F CA 2.010 59.836 58.000 -0.290 0.000 1.228 218 F CB -0.431 38.273 39.000 -0.493 0.000 0.984 218 F HN 0.181 nan 8.300 nan 0.000 0.477 219 W N 0.856 122.131 121.300 -0.041 0.000 2.388 219 W HA -0.123 4.536 4.660 -0.001 0.000 0.294 219 W C 2.653 179.067 176.519 -0.174 0.000 1.212 219 W CA 1.270 58.530 57.345 -0.142 0.000 1.271 219 W CB -0.406 29.110 29.460 0.092 0.000 1.126 219 W HN -0.045 nan 8.180 nan 0.000 0.535 220 K N 1.089 121.530 120.400 0.069 0.000 2.057 220 K HA -0.224 4.095 4.320 -0.001 0.000 0.207 220 K C 1.593 178.140 176.600 -0.088 0.000 1.049 220 K CA 1.849 58.126 56.287 -0.016 0.000 0.931 220 K CB -0.171 32.319 32.500 -0.015 0.000 0.714 220 K HN 0.165 nan 8.250 nan 0.000 0.440 221 E N -0.144 119.944 120.200 -0.186 0.000 2.106 221 E HA -0.150 4.200 4.350 -0.001 0.000 0.192 221 E C 1.934 178.374 176.600 -0.267 0.000 0.984 221 E CA 0.910 57.174 56.400 -0.227 0.000 0.806 221 E CB -0.064 29.474 29.700 -0.269 0.000 0.750 221 E HN 0.424 nan 8.360 nan 0.000 0.458 222 A N 1.539 124.093 122.820 -0.444 0.000 1.898 222 A HA -0.093 4.226 4.320 -0.001 0.000 0.216 222 A C 2.398 180.063 177.584 0.135 0.000 1.181 222 A CA 1.549 53.407 52.037 -0.299 0.000 0.620 222 A CB -0.622 17.994 19.000 -0.640 0.000 0.819 222 A HN 0.288 nan 8.150 nan 0.000 0.442 223 A N -0.114 122.822 122.820 0.193 0.000 1.883 223 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 223 A C 2.002 179.639 177.584 0.088 0.000 1.186 223 A CA 2.256 54.419 52.037 0.209 0.000 0.624 223 A CB -0.514 18.500 19.000 0.023 0.000 0.822 223 A HN 0.553 nan 8.150 nan 0.000 0.444 224 E N 0.163 120.369 120.200 0.009 0.000 2.072 224 E HA -0.016 4.334 4.350 -0.001 0.000 0.191 224 E C 1.991 178.593 176.600 0.004 0.000 0.985 224 E CA 1.578 57.968 56.400 -0.016 0.000 0.801 224 E CB -0.497 29.177 29.700 -0.043 0.000 0.750 224 E HN 0.448 nan 8.360 nan 0.000 0.452 225 A N -0.083 122.745 122.820 0.013 0.000 1.902 225 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 225 A C 2.458 180.112 177.584 0.117 0.000 1.181 225 A CA 1.890 53.946 52.037 0.030 0.000 0.623 225 A CB -0.778 18.214 19.000 -0.012 0.000 0.818 225 A HN 0.293 nan 8.150 nan 0.000 0.443 226 S N -0.669 115.168 115.700 0.229 0.000 2.368 226 S HA -0.129 4.341 4.470 -0.001 0.000 0.224 226 S C 2.091 176.785 174.600 0.157 0.000 1.029 226 S CA 1.191 59.607 58.200 0.361 0.000 0.988 226 S CB -0.293 63.273 63.200 0.611 0.000 0.838 226 S HN 0.590 nan 8.310 nan 0.000 0.462 227 R N 0.995 121.532 120.500 0.061 0.000 2.091 227 R HA -0.054 4.285 4.340 -0.001 0.000 0.238 227 R C 2.163 178.343 176.300 -0.200 0.000 1.136 227 R CA 1.129 57.181 56.100 -0.079 0.000 0.959 227 R CB -0.278 29.975 30.300 -0.079 0.000 0.856 227 R HN 0.343 nan 8.270 nan 0.000 0.437 228 E N 0.028 120.160 120.200 -0.114 0.000 2.106 228 E HA -0.189 4.161 4.350 -0.001 0.000 0.192 228 E C 1.727 178.261 176.600 -0.111 0.000 0.984 228 E CA 0.977 57.291 56.400 -0.142 0.000 0.806 228 E CB -0.323 29.339 29.700 -0.064 0.000 0.750 228 E HN 0.361 nan 8.360 nan 0.000 0.458 229 Y N 1.415 121.616 120.300 -0.165 0.000 2.181 229 Y HA -0.138 4.412 4.550 -0.001 0.000 0.288 229 Y C 2.182 177.964 175.900 -0.198 0.000 1.146 229 Y CA 1.172 59.172 58.100 -0.167 0.000 1.164 229 Y CB -0.337 37.995 38.460 -0.214 0.000 0.982 229 Y HN -0.060 nan 8.280 nan 0.000 0.515 230 L N -0.028 121.054 121.223 -0.235 0.000 2.131 230 L HA -0.257 4.082 4.340 -0.001 0.000 0.210 230 L C 2.334 179.041 176.870 -0.272 0.000 1.092 230 L CA 1.584 56.276 54.840 -0.246 0.000 0.759 230 L CB -0.487 41.497 42.059 -0.125 0.000 0.903 230 L HN 0.188 nan 8.230 nan 0.000 0.435 231 K N 0.466 120.547 120.400 -0.531 0.000 2.097 231 K HA -0.169 4.151 4.320 -0.001 0.000 0.206 231 K C 1.972 178.524 176.600 -0.079 0.000 1.049 231 K CA 1.715 57.746 56.287 -0.427 0.000 0.933 231 K CB -0.233 31.879 32.500 -0.648 0.000 0.717 231 K HN 0.472 nan 8.250 nan 0.000 0.442 232 I N -2.956 117.513 120.570 -0.168 0.000 3.030 232 I HA 0.095 4.264 4.170 -0.001 0.000 0.270 232 I C 2.087 178.107 176.117 -0.162 0.000 1.211 232 I CA 0.671 61.896 61.300 -0.125 0.000 1.479 232 I CB -0.043 37.898 38.000 -0.098 0.000 1.105 232 I HN -0.118 nan 8.210 nan 0.000 0.447 233 A N 0.578 123.232 122.820 -0.276 0.000 2.021 233 A HA 0.148 4.467 4.320 -0.001 0.000 0.216 233 A C 1.231 178.788 177.584 -0.045 0.000 1.163 233 A CA 0.282 52.165 52.037 -0.256 0.000 0.676 233 A CB -0.772 17.930 19.000 -0.497 0.000 0.818 233 A HN 0.567 nan 8.150 nan 0.000 0.453 234 C N 1.205 120.536 119.300 0.051 0.000 2.514 234 C HA 0.300 4.759 4.460 -0.001 0.000 0.392 234 C C 0.669 175.714 174.990 0.091 0.000 1.294 234 C CA -0.787 58.306 59.018 0.125 0.000 1.957 234 C CB -0.835 27.040 27.740 0.225 0.000 2.541 234 C HN 0.571 nan 8.230 nan 0.000 0.569 235 H N 6.020 125.082 119.070 -0.014 0.000 3.034 235 H HA 0.018 4.573 4.556 -0.001 0.000 0.324 235 H C -1.290 174.010 175.328 -0.046 0.000 1.015 235 H CA -0.411 55.611 56.048 -0.043 0.000 1.429 235 H CB 1.178 30.881 29.762 -0.098 0.000 1.429 235 H HN 0.494 nan 8.280 nan 0.000 0.585 236 P HA -0.104 nan 4.420 nan 0.000 0.223 236 P C 0.641 177.901 177.300 -0.066 0.000 1.151 236 P CA 0.969 63.968 63.100 -0.167 0.000 0.787 236 P CB 0.616 32.196 31.700 -0.200 0.000 0.788 237 E N -0.564 119.678 120.200 0.070 0.000 2.132 237 E HA -0.012 4.338 4.350 -0.001 0.000 0.193 237 E C 1.998 178.632 176.600 0.057 0.000 0.951 237 E CA 1.653 58.121 56.400 0.114 0.000 0.843 237 E CB -0.974 28.830 29.700 0.174 0.000 0.807 237 E HN 0.348 nan 8.360 nan 0.000 0.467 238 T N -2.654 111.938 114.554 0.063 0.000 3.057 238 T HA 0.253 4.602 4.350 -0.001 0.000 0.254 238 T C 1.619 176.158 174.700 -0.269 0.000 1.094 238 T CA 0.915 62.860 62.100 -0.258 0.000 1.088 238 T CB 0.340 68.788 68.868 -0.701 0.000 0.934 238 T HN 0.257 nan 8.240 nan 0.000 0.497 239 G N 1.549 110.273 108.800 -0.127 0.000 2.184 239 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.264 239 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.264 239 G C 0.010 174.839 174.900 -0.119 0.000 0.975 239 G CA 0.312 45.338 45.100 -0.123 0.000 0.642 239 G HN 0.655 nan 8.290 nan 0.000 0.536 240 L N 0.898 121.976 121.223 -0.242 0.000 2.367 240 L HA 0.592 4.932 4.340 -0.001 0.000 0.275 240 L C 0.906 177.833 176.870 0.095 0.000 1.129 240 L CA 0.035 54.721 54.840 -0.257 0.000 0.839 240 L CB 1.178 42.855 42.059 -0.637 0.000 1.133 240 L HN 0.325 nan 8.230 nan 0.000 0.453 241 A N 6.042 129.053 122.820 0.318 0.000 2.312 241 A HA 0.799 5.119 4.320 -0.001 0.000 0.326 241 A C -2.395 175.375 177.584 0.311 0.000 1.172 241 A CA -1.662 50.536 52.037 0.269 0.000 0.821 241 A CB 0.782 19.924 19.000 0.237 0.000 1.166 241 A HN 0.447 nan 8.150 nan 0.000 0.493 242 P HA 0.179 nan 4.420 nan 0.000 0.274 242 P C 0.126 177.473 177.300 0.077 0.000 1.246 242 P CA -0.078 63.087 63.100 0.108 0.000 0.795 242 P CB 0.967 32.673 31.700 0.011 0.000 1.006 243 E N -0.034 120.173 120.200 0.013 0.000 2.028 243 E HA -0.118 4.232 4.350 -0.001 0.000 0.191 243 E C 0.046 176.729 176.600 0.139 0.000 0.988 243 E CA 1.491 57.906 56.400 0.025 0.000 0.799 243 E CB -0.213 29.460 29.700 -0.045 0.000 0.755 243 E HN 0.471 nan 8.360 nan 0.000 0.447 244 Y N -0.788 119.404 120.300 -0.180 0.000 2.446 244 Y HA 0.650 5.200 4.550 -0.001 0.000 0.338 244 Y C -0.036 175.704 175.900 -0.266 0.000 1.055 244 Y CA -2.108 55.825 58.100 -0.279 0.000 1.101 244 Y CB 1.659 39.830 38.460 -0.483 0.000 1.221 244 Y HN -0.106 nan 8.280 nan 0.000 0.460 245 A N 1.841 124.653 122.820 -0.014 0.000 2.515 245 A HA 0.714 5.033 4.320 -0.001 0.000 0.298 245 A C -1.742 175.819 177.584 -0.038 0.000 1.059 245 A CA -0.785 51.206 52.037 -0.077 0.000 0.698 245 A CB 0.806 19.846 19.000 0.067 0.000 1.289 245 A HN 0.563 nan 8.150 nan 0.000 0.404 246 Y N 0.197 120.542 120.300 0.076 0.000 2.335 246 Y HA 0.166 4.715 4.550 -0.001 0.000 0.348 246 Y C 1.302 177.345 175.900 0.237 0.000 1.280 246 Y CA 0.682 58.815 58.100 0.054 0.000 1.504 246 Y CB 0.087 38.552 38.460 0.009 0.000 1.366 246 Y HN 0.711 nan 8.280 nan 0.000 0.621 247 Y N 0.502 121.028 120.300 0.377 0.000 2.333 247 Y HA -0.196 4.354 4.550 -0.001 0.000 0.290 247 Y C 1.914 178.016 175.900 0.337 0.000 1.144 247 Y CA 1.313 59.580 58.100 0.277 0.000 1.228 247 Y CB -1.018 37.520 38.460 0.130 0.000 0.985 247 Y HN 0.632 nan 8.280 nan 0.000 0.542 248 D N -1.796 118.848 120.400 0.407 0.000 2.378 248 D HA 0.089 4.728 4.640 -0.001 0.000 0.227 248 D C 1.967 178.391 176.300 0.207 0.000 1.012 248 D CA 0.969 55.124 54.000 0.258 0.000 0.905 248 D CB -0.339 40.556 40.800 0.158 0.000 0.895 248 D HN 0.333 nan 8.370 nan 0.000 0.532 249 G N -0.345 108.606 108.800 0.252 0.000 2.241 249 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.244 249 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.244 249 G C 0.563 175.473 174.900 0.018 0.000 0.998 249 G CA 0.450 45.550 45.100 -0.000 0.000 0.621 249 G HN 0.839 nan 8.290 nan 0.000 0.519 250 T N 0.057 114.686 114.554 0.125 0.000 2.882 250 T HA 0.605 4.955 4.350 -0.001 0.000 0.287 250 T C -2.407 172.343 174.700 0.083 0.000 1.014 250 T CA -1.330 60.840 62.100 0.118 0.000 1.049 250 T CB 2.042 71.005 68.868 0.157 0.000 1.001 250 T HN 0.099 nan 8.240 nan 0.000 0.525 251 P HA 0.209 nan 4.420 nan 0.000 0.271 251 P C -0.584 176.538 177.300 -0.296 0.000 1.216 251 P CA -0.358 62.669 63.100 -0.121 0.000 0.776 251 P CB 0.276 31.920 31.700 -0.093 0.000 0.881 252 N N 2.311 120.664 118.700 -0.578 0.000 2.527 252 N HA 0.071 4.811 4.740 -0.001 0.000 0.236 252 N C -0.423 174.819 175.510 -0.446 0.000 0.999 252 N CA -0.024 52.529 53.050 -0.830 0.000 0.935 252 N CB -0.176 37.504 38.487 -1.346 0.000 1.132 252 N HN 0.169 nan 8.380 nan 0.000 0.511 253 D N 2.235 122.462 120.400 -0.289 0.000 2.427 253 D HA 0.118 4.758 4.640 -0.001 0.000 0.224 253 D C 0.786 176.992 176.300 -0.157 0.000 1.157 253 D CA 0.099 53.942 54.000 -0.261 0.000 0.828 253 D CB 0.382 41.035 40.800 -0.244 0.000 0.974 253 D HN 0.587 nan 8.370 nan 0.000 0.498 254 E N -0.009 120.107 120.200 -0.141 0.000 2.160 254 E HA -0.128 4.222 4.350 -0.001 0.000 0.195 254 E C 0.917 177.490 176.600 -0.046 0.000 0.991 254 E CA 0.846 57.205 56.400 -0.069 0.000 0.810 254 E CB 0.299 29.959 29.700 -0.067 0.000 0.742 254 E HN 0.042 nan 8.360 nan 0.000 0.466 255 K N -1.188 119.185 120.400 -0.045 0.000 2.536 255 K HA 0.192 4.512 4.320 -0.001 0.000 0.203 255 K C 0.482 177.007 176.600 -0.125 0.000 1.063 255 K CA 0.501 56.790 56.287 0.004 0.000 1.063 255 K CB 1.590 34.174 32.500 0.141 0.000 0.843 255 K HN 0.216 nan 8.250 nan 0.000 0.521 256 G N 0.983 109.649 108.800 -0.222 0.000 2.175 256 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.244 256 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.244 256 G C 0.317 174.847 174.900 -0.617 0.000 0.982 256 G CA -0.149 44.721 45.100 -0.384 0.000 0.641 256 G HN 0.337 nan 8.290 nan 0.000 0.527 257 Y N 0.889 120.852 120.300 -0.561 0.000 2.495 257 Y HA 0.405 4.955 4.550 -0.001 0.000 0.293 257 Y C 2.284 177.805 175.900 -0.631 0.000 1.186 257 Y CA 0.500 58.143 58.100 -0.762 0.000 1.266 257 Y CB 0.596 38.088 38.460 -1.612 0.000 1.101 257 Y HN 0.260 nan 8.280 nan 0.000 0.517 258 G N -0.978 107.474 108.800 -0.579 0.000 3.181 258 G HA2 0.020 3.979 3.960 -0.001 0.000 0.219 258 G HA3 0.020 3.979 3.960 -0.001 0.000 0.219 258 G C 0.317 174.874 174.900 -0.572 0.000 1.182 258 G CA 0.042 44.798 45.100 -0.572 0.000 0.791 258 G HN 0.265 nan 8.290 nan 0.000 0.537 259 H N -1.399 117.640 119.070 -0.052 0.000 2.824 259 H HA 0.348 4.904 4.556 -0.001 0.000 0.345 259 H C -1.154 174.271 175.328 0.163 0.000 1.252 259 H CA -1.622 54.465 56.048 0.065 0.000 1.246 259 H CB 1.027 30.781 29.762 -0.013 0.000 1.908 259 H HN -0.048 nan 8.280 nan 0.000 0.601 260 F N 1.867 122.002 119.950 0.308 0.000 2.404 260 F HA 0.332 4.858 4.527 -0.001 0.000 0.359 260 F C -1.019 175.071 175.800 0.483 0.000 1.134 260 F CA -0.025 58.181 58.000 0.343 0.000 1.160 260 F CB -0.342 38.875 39.000 0.361 0.000 1.186 260 F HN 0.344 nan 8.300 nan 0.000 0.526 261 F N 1.928 121.651 119.950 -0.379 0.000 3.262 261 F HA 0.181 4.708 4.527 -0.001 0.000 0.327 261 F C 1.482 176.684 175.800 -0.998 0.000 1.206 261 F CA -0.481 57.254 58.000 -0.442 0.000 0.930 261 F CB 0.802 39.646 39.000 -0.259 0.000 1.513 261 F HN 0.144 nan 8.300 nan 0.000 0.519 262 S N 0.492 115.548 115.700 -1.074 0.000 2.378 262 S HA -0.276 4.193 4.470 -0.001 0.000 0.229 262 S C 1.121 175.367 174.600 -0.589 0.000 1.052 262 S CA 2.320 59.912 58.200 -1.013 0.000 1.084 262 S CB -0.512 62.357 63.200 -0.552 0.000 0.950 262 S HN 0.603 nan 8.310 nan 0.000 0.440 263 D N 1.048 121.291 120.400 -0.261 0.000 2.117 263 D HA -0.031 4.609 4.640 -0.001 0.000 0.197 263 D C 2.198 178.499 176.300 0.003 0.000 0.987 263 D CA 1.236 55.241 54.000 0.008 0.000 0.829 263 D CB -0.487 40.384 40.800 0.117 0.000 0.961 263 D HN 0.309 nan 8.370 nan 0.000 0.460 264 S N -0.025 115.573 115.700 -0.171 0.000 2.419 264 S HA -0.175 4.295 4.470 -0.001 0.000 0.235 264 S C 1.612 176.261 174.600 0.081 0.000 1.019 264 S CA 0.558 58.718 58.200 -0.066 0.000 0.982 264 S CB -0.393 62.640 63.200 -0.278 0.000 0.789 264 S HN 0.300 nan 8.310 nan 0.000 0.490 265 Y N 1.938 122.166 120.300 -0.120 0.000 2.256 265 Y HA -0.062 4.487 4.550 -0.001 0.000 0.288 265 Y C 2.275 178.222 175.900 0.079 0.000 1.155 265 Y CA 0.336 58.424 58.100 -0.020 0.000 1.203 265 Y CB -0.804 37.635 38.460 -0.035 0.000 0.980 265 Y HN 0.254 nan 8.280 nan 0.000 0.530 266 R N -0.642 120.013 120.500 0.259 0.000 2.237 266 R HA -0.049 4.291 4.340 -0.001 0.000 0.219 266 R C 2.151 178.561 176.300 0.184 0.000 1.080 266 R CA 0.771 56.990 56.100 0.199 0.000 0.995 266 R CB -0.440 29.999 30.300 0.232 0.000 0.875 266 R HN 0.167 nan 8.270 nan 0.000 0.462 267 V N 1.218 121.268 119.914 0.226 0.000 2.255 267 V HA -0.307 3.812 4.120 -0.001 0.000 0.247 267 V C 2.488 178.680 176.094 0.163 0.000 1.051 267 V CA 2.162 64.592 62.300 0.217 0.000 1.018 267 V CB -0.759 31.220 31.823 0.261 0.000 0.641 267 V HN 0.421 nan 8.190 nan 0.000 0.445 268 A N -0.191 122.727 122.820 0.164 0.000 1.940 268 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 268 A C 2.410 180.008 177.584 0.023 0.000 1.176 268 A CA 2.238 54.330 52.037 0.091 0.000 0.631 268 A CB -0.782 18.273 19.000 0.091 0.000 0.814 268 A HN 0.601 nan 8.150 nan 0.000 0.446 269 A N 0.264 123.094 122.820 0.018 0.000 1.898 269 A HA -0.186 4.133 4.320 -0.001 0.000 0.216 269 A C 1.923 179.445 177.584 -0.102 0.000 1.181 269 A CA 1.753 53.763 52.037 -0.045 0.000 0.620 269 A CB -0.617 18.369 19.000 -0.023 0.000 0.819 269 A HN 0.544 nan 8.150 nan 0.000 0.442 270 N N 0.286 118.956 118.700 -0.049 0.000 2.120 270 N HA -0.107 4.633 4.740 -0.001 0.000 0.188 270 N C 1.619 177.000 175.510 -0.215 0.000 1.024 270 N CA 1.572 54.564 53.050 -0.097 0.000 0.852 270 N CB -0.495 38.031 38.487 0.065 0.000 1.003 270 N HN 0.576 nan 8.380 nan 0.000 0.424 271 I N 0.559 121.089 120.570 -0.067 0.000 2.226 271 I HA -0.158 4.012 4.170 -0.001 0.000 0.245 271 I C 2.407 178.451 176.117 -0.121 0.000 1.100 271 I CA 1.162 62.441 61.300 -0.036 0.000 1.374 271 I CB -0.629 37.424 38.000 0.087 0.000 1.057 271 I HN 0.142 nan 8.210 nan 0.000 0.413 272 G N 1.071 109.789 108.800 -0.137 0.000 2.446 272 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.217 272 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.217 272 G C 1.628 176.365 174.900 -0.271 0.000 1.168 272 G CA 0.640 45.645 45.100 -0.159 0.000 0.771 272 G HN 0.234 nan 8.290 nan 0.000 0.551 273 L N 0.799 121.754 121.223 -0.447 0.000 2.093 273 L HA 0.052 4.392 4.340 -0.001 0.000 0.208 273 L C 2.257 178.642 176.870 -0.808 0.000 1.085 273 L CA 2.266 56.662 54.840 -0.739 0.000 0.755 273 L CB -0.520 40.944 42.059 -0.992 0.000 0.904 273 L HN 0.240 nan 8.230 nan 0.000 0.435 274 D N -0.616 119.277 120.400 -0.845 0.000 2.117 274 D HA -0.182 4.458 4.640 -0.001 0.000 0.197 274 D C 2.130 178.387 176.300 -0.071 0.000 0.987 274 D CA 1.385 55.114 54.000 -0.452 0.000 0.829 274 D CB 0.048 40.636 40.800 -0.354 0.000 0.961 274 D HN 0.394 nan 8.370 nan 0.000 0.460 275 A N 0.137 122.900 122.820 -0.095 0.000 1.902 275 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 275 A C 2.173 179.769 177.584 0.021 0.000 1.181 275 A CA 1.968 54.008 52.037 0.005 0.000 0.623 275 A CB -0.746 18.250 19.000 -0.007 0.000 0.818 275 A HN 0.270 nan 8.150 nan 0.000 0.443 276 E N -0.853 119.325 120.200 -0.037 0.000 2.047 276 E HA -0.176 4.173 4.350 -0.001 0.000 0.191 276 E C 1.692 178.379 176.600 0.145 0.000 0.987 276 E CA 1.504 57.921 56.400 0.029 0.000 0.799 276 E CB -0.343 29.365 29.700 0.013 0.000 0.752 276 E HN 0.689 nan 8.360 nan 0.000 0.449 277 W N -0.814 120.415 121.300 -0.120 0.000 2.407 277 W HA 0.069 4.729 4.660 -0.001 0.000 0.305 277 W C 1.641 177.860 176.519 -0.500 0.000 1.196 277 W CA 0.669 57.835 57.345 -0.298 0.000 1.311 277 W CB -0.802 28.497 29.460 -0.269 0.000 1.135 277 W HN 0.086 nan 8.180 nan 0.000 0.514 278 F N -0.549 119.549 119.950 0.246 0.000 2.682 278 F HA 0.509 5.036 4.527 -0.001 0.000 0.308 278 F C 1.032 176.960 175.800 0.214 0.000 1.093 278 F CA 0.581 58.697 58.000 0.194 0.000 1.244 278 F CB 0.107 39.158 39.000 0.085 0.000 1.052 278 F HN -0.096 nan 8.300 nan 0.000 0.573 279 G N 0.077 109.030 108.800 0.255 0.000 2.640 279 G HA2 0.260 4.219 3.960 -0.001 0.000 0.686 279 G HA3 0.260 4.219 3.960 -0.001 0.000 0.686 279 G C -0.015 174.959 174.900 0.124 0.000 1.229 279 G CA -0.885 44.319 45.100 0.172 0.000 0.796 279 G HN 0.455 nan 8.290 nan 0.000 0.654 280 G N -0.175 108.674 108.800 0.082 0.000 2.667 280 G HA2 0.794 4.754 3.960 -0.001 0.000 0.250 280 G HA3 0.794 4.754 3.960 -0.001 0.000 0.250 280 G C 0.595 175.545 174.900 0.083 0.000 1.212 280 G CA 1.096 46.238 45.100 0.069 0.000 0.874 280 G HN 2.227 nan 8.290 nan 0.000 0.561 281 S N -1.165 114.591 115.700 0.093 0.000 2.570 281 S HA 0.368 4.838 4.470 -0.001 0.000 0.270 281 S C 0.463 175.128 174.600 0.109 0.000 1.149 281 S CA -0.587 57.680 58.200 0.112 0.000 0.837 281 S CB 2.052 65.346 63.200 0.156 0.000 1.124 281 S HN 0.613 nan 8.310 nan 0.000 0.465 282 E N 0.412 120.676 120.200 0.106 0.000 2.058 282 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 282 E C 1.306 177.964 176.600 0.096 0.000 0.997 282 E CA 1.591 58.040 56.400 0.082 0.000 0.801 282 E CB -0.189 29.556 29.700 0.075 0.000 0.746 282 E HN 0.803 nan 8.360 nan 0.000 0.450 283 W N 1.961 123.265 121.300 0.007 0.000 2.335 283 W HA -0.223 4.437 4.660 -0.000 0.000 0.311 283 W C 2.493 179.016 176.519 0.007 0.000 1.213 283 W CA 2.081 59.429 57.345 0.005 0.000 1.274 283 W CB -0.173 29.289 29.460 0.002 0.000 1.148 283 W HN -0.109 nan 8.180 nan 0.000 0.498 284 S N 0.296 116.135 115.700 0.231 0.000 2.368 284 S HA -0.176 4.293 4.470 -0.001 0.000 0.224 284 S C 1.998 176.522 174.600 -0.126 0.000 1.029 284 S CA 1.477 59.712 58.200 0.059 0.000 0.988 284 S CB -1.029 62.287 63.200 0.194 0.000 0.838 284 S HN 0.406 nan 8.310 nan 0.000 0.462 285 A N 1.599 124.383 122.820 -0.060 0.000 1.902 285 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 285 A C 1.989 179.500 177.584 -0.122 0.000 1.181 285 A CA 1.544 53.544 52.037 -0.062 0.000 0.623 285 A CB -0.579 18.410 19.000 -0.018 0.000 0.818 285 A HN 0.544 nan 8.150 nan 0.000 0.443 286 E N -0.831 119.259 120.200 -0.184 0.000 2.106 286 E HA -0.206 4.143 4.350 -0.001 0.000 0.192 286 E C 2.033 178.440 176.600 -0.322 0.000 0.984 286 E CA 1.219 57.489 56.400 -0.217 0.000 0.806 286 E CB -0.067 29.503 29.700 -0.217 0.000 0.750 286 E HN 0.731 nan 8.360 nan 0.000 0.458 287 E N 1.101 120.962 120.200 -0.565 0.000 2.047 287 E HA -0.173 4.177 4.350 -0.001 0.000 0.191 287 E C 1.839 178.264 176.600 -0.293 0.000 0.987 287 E CA 1.052 57.083 56.400 -0.614 0.000 0.799 287 E CB -0.113 28.881 29.700 -1.175 0.000 0.752 287 E HN 0.095 nan 8.360 nan 0.000 0.449 288 I N 1.556 122.003 120.570 -0.205 0.000 2.226 288 I HA -0.211 3.959 4.170 -0.001 0.000 0.245 288 I C 1.721 177.826 176.117 -0.019 0.000 1.100 288 I CA 1.097 62.352 61.300 -0.075 0.000 1.374 288 I CB -1.560 36.419 38.000 -0.036 0.000 1.057 288 I HN 0.201 nan 8.210 nan 0.000 0.413 289 N N 1.394 120.083 118.700 -0.019 0.000 2.149 289 N HA -0.189 4.551 4.740 -0.001 0.000 0.188 289 N C 1.769 177.306 175.510 0.044 0.000 1.019 289 N CA 1.194 54.286 53.050 0.070 0.000 0.857 289 N CB -0.259 38.259 38.487 0.052 0.000 0.997 289 N HN 0.447 nan 8.380 nan 0.000 0.426 290 K N 0.566 120.937 120.400 -0.048 0.000 2.026 290 K HA 0.015 4.335 4.320 -0.001 0.000 0.208 290 K C 2.125 178.678 176.600 -0.078 0.000 1.048 290 K CA 0.865 57.110 56.287 -0.070 0.000 0.929 290 K CB -0.149 32.281 32.500 -0.117 0.000 0.713 290 K HN 0.146 nan 8.250 nan 0.000 0.439 291 I N 1.401 121.928 120.570 -0.072 0.000 2.179 291 I HA -0.317 3.852 4.170 -0.001 0.000 0.242 291 I C 2.482 178.642 176.117 0.072 0.000 1.088 291 I CA 1.441 62.726 61.300 -0.025 0.000 1.357 291 I CB -0.315 37.699 38.000 0.022 0.000 1.051 291 I HN 0.246 nan 8.210 nan 0.000 0.409 292 Q N 0.575 120.392 119.800 0.029 0.000 2.079 292 Q HA -0.163 4.177 4.340 -0.001 0.000 0.200 292 Q C 2.497 178.267 176.000 -0.383 0.000 0.974 292 Q CA 1.593 57.382 55.803 -0.024 0.000 0.840 292 Q CB -0.266 28.530 28.738 0.098 0.000 0.898 292 Q HN 0.577 nan 8.270 nan 0.000 0.430 293 A N 0.705 123.253 122.820 -0.454 0.000 1.908 293 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 293 A C 1.858 179.201 177.584 -0.403 0.000 1.181 293 A CA 1.225 52.871 52.037 -0.652 0.000 0.627 293 A CB -0.816 18.058 19.000 -0.210 0.000 0.818 293 A HN 0.457 nan 8.150 nan 0.000 0.445 294 F N -0.673 119.018 119.950 -0.432 0.000 2.171 294 F HA -0.118 4.408 4.527 -0.001 0.000 0.300 294 F C 1.528 176.927 175.800 -0.668 0.000 1.090 294 F CA 1.500 59.153 58.000 -0.578 0.000 1.293 294 F CB -0.203 38.341 39.000 -0.759 0.000 1.013 294 F HN 0.196 nan 8.300 nan 0.000 0.486 295 F N -0.233 119.531 119.950 -0.310 0.000 2.776 295 F HA 0.275 4.801 4.527 -0.000 0.000 0.300 295 F C 2.231 177.899 175.800 -0.220 0.000 1.116 295 F CA 0.469 58.293 58.000 -0.293 0.000 1.375 295 F CB -1.039 37.847 39.000 -0.189 0.000 1.109 295 F HN 0.035 nan 8.300 nan 0.000 0.585 296 A N 0.399 123.091 122.820 -0.214 0.000 1.978 296 A HA -0.204 4.115 4.320 -0.001 0.000 0.220 296 A C 1.680 179.220 177.584 -0.073 0.000 1.170 296 A CA 2.054 53.978 52.037 -0.190 0.000 0.636 296 A CB -0.643 18.078 19.000 -0.465 0.000 0.810 296 A HN 0.397 nan 8.150 nan 0.000 0.448 297 D N -1.077 119.246 120.400 -0.127 0.000 2.424 297 D HA 0.157 4.797 4.640 -0.001 0.000 0.220 297 D C -0.032 176.242 176.300 -0.043 0.000 1.150 297 D CA -0.020 53.934 54.000 -0.077 0.000 0.831 297 D CB -0.088 40.647 40.800 -0.107 0.000 0.981 297 D HN 0.289 nan 8.370 nan 0.000 0.500 298 K N 0.733 121.150 120.400 0.028 0.000 2.292 298 K HA 0.268 4.587 4.320 -0.001 0.000 0.257 298 K C -0.239 176.502 176.600 0.234 0.000 0.940 298 K CA -0.749 55.630 56.287 0.154 0.000 0.811 298 K CB 2.073 34.716 32.500 0.239 0.000 1.120 298 K HN -0.080 nan 8.250 nan 0.000 0.428 299 E N 2.906 123.172 120.200 0.111 0.000 2.289 299 E HA 0.084 4.433 4.350 -0.001 0.000 0.278 299 E C -1.905 174.489 176.600 -0.345 0.000 1.032 299 E CA -2.180 54.197 56.400 -0.039 0.000 0.854 299 E CB 0.987 30.670 29.700 -0.028 0.000 1.046 299 E HN 0.298 nan 8.360 nan 0.000 0.409 300 P HA -0.193 nan 4.420 nan 0.000 0.217 300 P C 0.551 177.472 177.300 -0.631 0.000 1.151 300 P CA 1.384 63.694 63.100 -1.318 0.000 0.849 300 P CB 0.349 31.682 31.700 -0.612 0.000 0.787 301 E N -1.110 118.926 120.200 -0.274 0.000 2.333 301 E HA -0.174 4.175 4.350 -0.001 0.000 0.198 301 E C 1.368 177.947 176.600 -0.034 0.000 1.007 301 E CA 1.195 57.531 56.400 -0.106 0.000 0.845 301 E CB -0.647 29.021 29.700 -0.053 0.000 0.766 301 E HN 0.340 nan 8.360 nan 0.000 0.507 302 D N -1.231 119.155 120.400 -0.024 0.000 2.398 302 D HA -0.033 4.606 4.640 -0.001 0.000 0.210 302 D C -0.574 175.895 176.300 0.281 0.000 1.094 302 D CA -0.210 53.854 54.000 0.107 0.000 0.839 302 D CB 0.198 41.061 40.800 0.105 0.000 0.963 302 D HN -0.043 nan 8.370 nan 0.000 0.506 303 Y N 1.661 122.094 120.300 0.222 0.000 2.717 303 Y HA 0.159 4.709 4.550 -0.001 0.000 0.330 303 Y C 1.266 177.317 175.900 0.251 0.000 1.217 303 Y CA -0.012 58.302 58.100 0.356 0.000 1.506 303 Y CB 0.184 38.821 38.460 0.295 0.000 1.268 303 Y HN -0.091 nan 8.280 nan 0.000 0.561 304 R N 1.701 122.373 120.500 0.287 0.000 2.943 304 R HA 0.443 4.783 4.340 -0.001 0.000 0.246 304 R C -0.173 176.091 176.300 -0.059 0.000 1.201 304 R CA -1.460 54.592 56.100 -0.079 0.000 1.056 304 R CB 1.006 31.051 30.300 -0.426 0.000 1.243 304 R HN 0.614 nan 8.270 nan 0.000 0.498 305 R N 1.001 121.536 120.500 0.059 0.000 2.491 305 R HA 0.144 4.483 4.340 -0.001 0.000 0.283 305 R C -0.950 175.334 176.300 -0.027 0.000 1.072 305 R CA 0.350 56.507 56.100 0.096 0.000 1.048 305 R CB 0.281 30.306 30.300 -0.457 0.000 0.983 305 R HN 0.438 nan 8.270 nan 0.000 0.450 306 Y N 2.344 122.961 120.300 0.528 0.000 2.485 306 Y HA 0.308 4.857 4.550 -0.001 0.000 0.345 306 Y C 0.177 176.322 175.900 0.408 0.000 0.998 306 Y CA -0.983 57.386 58.100 0.449 0.000 1.059 306 Y CB 1.501 40.146 38.460 0.309 0.000 1.234 306 Y HN 0.391 nan 8.280 nan 0.000 0.461 307 K N 2.476 123.137 120.400 0.435 0.000 2.336 307 K HA 0.084 4.404 4.320 -0.001 0.000 0.262 307 K C 1.268 177.980 176.600 0.186 0.000 0.992 307 K CA 0.145 56.633 56.287 0.334 0.000 0.927 307 K CB 0.616 33.193 32.500 0.129 0.000 0.956 307 K HN 0.818 nan 8.250 nan 0.000 0.495 308 I N -0.891 119.767 120.570 0.147 0.000 2.614 308 I HA -0.186 3.984 4.170 -0.001 0.000 0.258 308 I C 1.330 177.182 176.117 -0.442 0.000 1.189 308 I CA 1.246 62.524 61.300 -0.037 0.000 1.462 308 I CB -0.332 37.725 38.000 0.096 0.000 1.092 308 I HN 0.550 nan 8.210 nan 0.000 0.442 309 D N 1.300 121.433 120.400 -0.444 0.000 2.363 309 D HA 0.077 4.717 4.640 -0.001 0.000 0.226 309 D C 1.695 177.704 176.300 -0.484 0.000 1.020 309 D CA 0.798 54.333 54.000 -0.775 0.000 0.892 309 D CB 0.076 40.695 40.800 -0.302 0.000 0.900 309 D HN 0.563 nan 8.370 nan 0.000 0.531 310 G N 0.242 108.815 108.800 -0.379 0.000 2.213 310 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.226 310 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.226 310 G C 0.023 175.017 174.900 0.156 0.000 0.992 310 G CA 0.051 45.024 45.100 -0.212 0.000 0.632 310 G HN 0.546 nan 8.290 nan 0.000 0.511 311 E N 2.614 122.851 120.200 0.062 0.000 2.417 311 E HA 0.318 4.668 4.350 -0.001 0.000 0.261 311 E C -1.914 174.760 176.600 0.124 0.000 1.000 311 E CA -1.239 55.189 56.400 0.046 0.000 0.919 311 E CB 0.840 30.486 29.700 -0.089 0.000 0.955 311 E HN 0.277 nan 8.360 nan 0.000 0.455 312 P HA 0.105 nan 4.420 nan 0.000 0.284 312 P C -0.942 176.290 177.300 -0.112 0.000 1.253 312 P CA -0.057 63.118 63.100 0.125 0.000 0.800 312 P CB 0.530 32.333 31.700 0.171 0.000 0.961 313 F N 0.407 120.267 119.950 -0.150 0.000 2.370 313 F HA 0.224 4.751 4.527 -0.000 0.000 0.319 313 F C 2.179 177.912 175.800 -0.112 0.000 1.129 313 F CA -0.156 57.753 58.000 -0.151 0.000 1.109 313 F CB 0.536 39.407 39.000 -0.215 0.000 1.262 313 F HN 0.379 nan 8.300 nan 0.000 0.534 314 E N -0.135 120.134 120.200 0.115 0.000 2.106 314 E HA -0.169 4.181 4.350 -0.001 0.000 0.192 314 E C 0.389 177.025 176.600 0.060 0.000 0.984 314 E CA 0.664 57.101 56.400 0.061 0.000 0.806 314 E CB -0.051 29.673 29.700 0.039 0.000 0.750 314 E HN 0.501 nan 8.360 nan 0.000 0.458 315 E N 1.974 122.207 120.200 0.055 0.000 2.480 315 E HA -0.064 4.286 4.350 -0.001 0.000 0.258 315 E C -0.461 176.180 176.600 0.069 0.000 0.984 315 E CA -0.088 56.319 56.400 0.011 0.000 0.930 315 E CB 0.497 30.122 29.700 -0.124 0.000 0.936 315 E HN -0.150 nan 8.360 nan 0.000 0.466 316 K N 2.405 122.870 120.400 0.108 0.000 2.202 316 K HA 0.051 4.370 4.320 -0.001 0.000 0.264 316 K C -0.001 176.770 176.600 0.285 0.000 1.010 316 K CA -0.247 56.140 56.287 0.166 0.000 0.940 316 K CB 1.370 33.946 32.500 0.125 0.000 0.983 316 K HN 0.482 nan 8.250 nan 0.000 0.475 317 S N 1.711 117.604 115.700 0.323 0.000 2.563 317 S HA -0.037 4.432 4.470 -0.001 0.000 0.294 317 S C 1.401 176.063 174.600 0.103 0.000 1.279 317 S CA -0.222 58.146 58.200 0.279 0.000 1.069 317 S CB 0.066 63.463 63.200 0.328 0.000 0.828 317 S HN 0.484 nan 8.310 nan 0.000 0.497 318 L N 4.561 125.713 121.223 -0.119 0.000 2.418 318 L HA 0.134 4.473 4.340 -0.001 0.000 0.218 318 L C 0.536 177.075 176.870 -0.552 0.000 1.125 318 L CA 0.518 55.184 54.840 -0.291 0.000 0.835 318 L CB -0.136 41.717 42.059 -0.343 0.000 0.953 318 L HN 0.712 nan 8.230 nan 0.000 0.454 319 H N -0.912 118.226 119.070 0.114 0.000 2.511 319 H HA 0.198 4.754 4.556 -0.001 0.000 0.228 319 H C -1.793 173.673 175.328 0.229 0.000 1.424 319 H CA -1.378 54.806 56.048 0.227 0.000 1.321 319 H CB 0.586 30.565 29.762 0.362 0.000 1.720 319 H HN 0.040 nan 8.280 nan 0.000 0.512 320 P HA -0.101 nan 4.420 nan 0.000 0.221 320 P C 1.601 179.017 177.300 0.193 0.000 1.150 320 P CA 0.516 63.760 63.100 0.240 0.000 0.800 320 P CB 0.653 32.476 31.700 0.205 0.000 0.787 321 V N 0.708 120.739 119.914 0.195 0.000 2.358 321 V HA -0.118 4.002 4.120 -0.001 0.000 0.246 321 V C 2.883 179.081 176.094 0.172 0.000 1.047 321 V CA 2.390 64.817 62.300 0.211 0.000 1.035 321 V CB -1.876 30.096 31.823 0.249 0.000 0.658 321 V HN 0.157 nan 8.190 nan 0.000 0.452 322 G N -0.006 108.892 108.800 0.163 0.000 2.422 322 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.218 322 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.218 322 G C 1.571 176.446 174.900 -0.041 0.000 1.146 322 G CA 1.144 46.282 45.100 0.063 0.000 0.769 322 G HN 0.419 nan 8.290 nan 0.000 0.547 323 L N 0.945 122.061 121.223 -0.177 0.000 2.012 323 L HA 0.023 4.362 4.340 -0.001 0.000 0.210 323 L C 2.707 179.385 176.870 -0.319 0.000 1.073 323 L CA 1.375 55.873 54.840 -0.570 0.000 0.748 323 L CB -0.627 40.851 42.059 -0.968 0.000 0.891 323 L HN 0.284 nan 8.230 nan 0.000 0.431 324 I N -0.366 120.137 120.570 -0.110 0.000 2.163 324 I HA -0.359 3.811 4.170 -0.001 0.000 0.243 324 I C 2.596 178.600 176.117 -0.188 0.000 1.085 324 I CA 1.417 62.697 61.300 -0.034 0.000 1.347 324 I CB -0.693 37.392 38.000 0.141 0.000 1.044 324 I HN 0.391 nan 8.210 nan 0.000 0.408 325 A N 0.787 123.429 122.820 -0.295 0.000 1.908 325 A HA -0.253 4.066 4.320 -0.001 0.000 0.218 325 A C 2.447 179.714 177.584 -0.528 0.000 1.181 325 A CA 2.656 54.227 52.037 -0.776 0.000 0.627 325 A CB -1.272 17.392 19.000 -0.561 0.000 0.818 325 A HN 0.557 nan 8.150 nan 0.000 0.445 326 T N -2.049 112.342 114.554 -0.271 0.000 2.821 326 T HA -0.130 4.219 4.350 -0.001 0.000 0.267 326 T C 1.661 176.281 174.700 -0.133 0.000 1.046 326 T CA 1.400 63.408 62.100 -0.153 0.000 1.139 326 T CB -0.541 68.309 68.868 -0.030 0.000 0.871 326 T HN 0.364 nan 8.240 nan 0.000 0.454 327 N N 2.212 120.821 118.700 -0.152 0.000 2.166 327 N HA 0.098 4.837 4.740 -0.001 0.000 0.186 327 N C 2.193 177.661 175.510 -0.069 0.000 1.019 327 N CA 1.471 54.464 53.050 -0.094 0.000 0.856 327 N CB -0.766 37.641 38.487 -0.133 0.000 0.993 327 N HN 0.638 nan 8.380 nan 0.000 0.426 328 A N 0.910 123.650 122.820 -0.132 0.000 1.898 328 A HA -0.060 4.260 4.320 -0.001 0.000 0.216 328 A C 2.250 179.764 177.584 -0.117 0.000 1.181 328 A CA 1.193 53.179 52.037 -0.084 0.000 0.620 328 A CB -0.531 18.396 19.000 -0.122 0.000 0.819 328 A HN 0.284 nan 8.150 nan 0.000 0.442 329 M N 0.000 119.475 119.600 -0.209 0.000 2.202 329 M HA -0.104 4.375 4.480 -0.001 0.000 0.262 329 M C 1.949 178.189 176.300 -0.100 0.000 1.063 329 M CA 1.722 56.929 55.300 -0.155 0.000 1.097 329 M CB -0.367 32.144 32.600 -0.150 0.000 1.382 329 M HN 0.407 nan 8.290 nan 0.000 0.413 330 G N -0.864 107.894 108.800 -0.071 0.000 2.462 330 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.220 330 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.220 330 G C 1.372 176.261 174.900 -0.018 0.000 1.121 330 G CA 1.090 46.167 45.100 -0.039 0.000 0.758 330 G HN 0.547 nan 8.290 nan 0.000 0.559 331 S N 0.375 116.078 115.700 0.005 0.000 2.440 331 S HA -0.034 4.436 4.470 -0.001 0.000 0.238 331 S C 2.139 176.744 174.600 0.008 0.000 1.010 331 S CA 0.550 58.783 58.200 0.054 0.000 0.972 331 S CB -0.183 63.101 63.200 0.140 0.000 0.774 331 S HN 0.375 nan 8.310 nan 0.000 0.501 332 L N 0.584 121.778 121.223 -0.048 0.000 2.265 332 L HA -0.100 4.240 4.340 -0.001 0.000 0.215 332 L C 2.333 179.178 176.870 -0.042 0.000 1.117 332 L CA 0.997 55.797 54.840 -0.068 0.000 0.782 332 L CB -0.432 41.570 42.059 -0.095 0.000 0.914 332 L HN 0.332 nan 8.230 nan 0.000 0.441 333 A N -2.249 120.553 122.820 -0.029 0.000 2.275 333 A HA 0.118 4.437 4.320 -0.001 0.000 0.212 333 A C 1.309 178.895 177.584 0.003 0.000 1.201 333 A CA 0.424 52.453 52.037 -0.012 0.000 0.843 333 A CB 0.215 19.206 19.000 -0.015 0.000 0.873 333 A HN 0.182 nan 8.150 nan 0.000 0.492 334 S N -0.174 115.537 115.700 0.018 0.000 2.605 334 S HA 0.242 4.711 4.470 -0.001 0.000 0.142 334 S C 0.778 175.424 174.600 0.077 0.000 1.452 334 S CA 0.211 58.432 58.200 0.035 0.000 1.240 334 S CB -0.006 63.212 63.200 0.030 0.000 1.538 334 S HN 0.777 nan 8.310 nan 0.000 0.394 335 V N -0.385 119.571 119.914 0.070 0.000 2.626 335 V HA 0.074 4.194 4.120 -0.001 0.000 0.252 335 V C 1.084 177.306 176.094 0.213 0.000 1.067 335 V CA 1.645 64.020 62.300 0.125 0.000 1.081 335 V CB -0.283 31.552 31.823 0.019 0.000 0.686 335 V HN 0.581 nan 8.190 nan 0.000 0.468 336 D N 1.265 121.733 120.400 0.114 0.000 2.368 336 D HA 0.241 4.880 4.640 -0.001 0.000 0.218 336 D C 1.193 177.508 176.300 0.026 0.000 1.112 336 D CA 0.710 54.757 54.000 0.078 0.000 0.834 336 D CB 0.558 41.384 40.800 0.043 0.000 0.953 336 D HN 0.614 nan 8.370 nan 0.000 0.505 337 G N 2.256 111.079 108.800 0.039 0.000 2.554 337 G HA2 0.107 4.066 3.960 -0.001 0.000 0.238 337 G HA3 0.107 4.066 3.960 -0.001 0.000 0.238 337 G C -1.151 173.686 174.900 -0.105 0.000 1.259 337 G CA -0.753 44.343 45.100 -0.008 0.000 0.843 337 G HN -0.048 nan 8.290 nan 0.000 0.582 338 P HA -0.110 nan 4.420 nan 0.000 0.219 338 P C 0.235 177.142 177.300 -0.656 0.000 1.146 338 P CA 1.410 64.179 63.100 -0.552 0.000 0.808 338 P CB 0.076 31.259 31.700 -0.861 0.000 0.779 339 Y N -1.960 118.337 120.300 -0.005 0.000 2.531 339 Y HA 0.514 5.064 4.550 -0.001 0.000 0.249 339 Y C 2.342 178.251 175.900 0.014 0.000 1.168 339 Y CA -0.084 58.018 58.100 0.003 0.000 1.226 339 Y CB -0.842 37.634 38.460 0.026 0.000 1.177 339 Y HN -0.114 nan 8.280 nan 0.000 0.527 340 A N 0.993 123.872 122.820 0.098 0.000 1.877 340 A HA -0.246 4.073 4.320 -0.001 0.000 0.216 340 A C 2.186 179.826 177.584 0.094 0.000 1.186 340 A CA 2.194 54.326 52.037 0.158 0.000 0.620 340 A CB -0.370 18.774 19.000 0.240 0.000 0.822 340 A HN 0.338 nan 8.150 nan 0.000 0.443 341 K N -0.020 120.207 120.400 -0.288 0.000 2.057 341 K HA 0.014 4.334 4.320 -0.001 0.000 0.207 341 K C 2.004 178.544 176.600 -0.099 0.000 1.049 341 K CA 1.589 57.527 56.287 -0.581 0.000 0.931 341 K CB -0.480 31.548 32.500 -0.787 0.000 0.714 341 K HN 0.310 nan 8.250 nan 0.000 0.440 342 A N 1.126 123.939 122.820 -0.011 0.000 1.908 342 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 342 A C 1.978 179.659 177.584 0.162 0.000 1.181 342 A CA 1.859 53.950 52.037 0.091 0.000 0.627 342 A CB -0.733 18.344 19.000 0.129 0.000 0.818 342 A HN 0.462 nan 8.150 nan 0.000 0.445 343 N N -0.053 118.754 118.700 0.179 0.000 2.142 343 N HA -0.111 4.629 4.740 -0.001 0.000 0.186 343 N C 1.767 177.438 175.510 0.268 0.000 1.023 343 N CA 1.610 54.778 53.050 0.197 0.000 0.852 343 N CB -0.203 38.379 38.487 0.159 0.000 0.998 343 N HN 0.281 nan 8.380 nan 0.000 0.424 344 V N 2.069 122.177 119.914 0.322 0.000 2.343 344 V HA -0.195 3.925 4.120 -0.001 0.000 0.247 344 V C 1.669 178.079 176.094 0.526 0.000 1.051 344 V CA 1.622 64.201 62.300 0.465 0.000 1.036 344 V CB -0.446 31.731 31.823 0.589 0.000 0.654 344 V HN 0.180 nan 8.190 nan 0.000 0.451 345 D N -0.196 120.455 120.400 0.419 0.000 2.117 345 D HA -0.135 4.505 4.640 -0.001 0.000 0.198 345 D C 1.970 178.490 176.300 0.367 0.000 0.982 345 D CA 1.040 55.289 54.000 0.416 0.000 0.828 345 D CB -0.289 40.674 40.800 0.271 0.000 0.967 345 D HN 0.343 nan 8.370 nan 0.000 0.464 346 L N 0.244 121.647 121.223 0.300 0.000 2.012 346 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 346 L C 2.083 179.134 176.870 0.303 0.000 1.073 346 L CA 1.440 56.435 54.840 0.258 0.000 0.748 346 L CB -0.775 41.415 42.059 0.218 0.000 0.891 346 L HN -0.068 nan 8.230 nan 0.000 0.431 347 F N -0.776 119.273 119.950 0.165 0.000 2.102 347 F HA -0.274 4.253 4.527 -0.001 0.000 0.298 347 F C 2.327 178.190 175.800 0.106 0.000 1.105 347 F CA 1.796 59.851 58.000 0.092 0.000 1.239 347 F CB -0.980 38.067 39.000 0.078 0.000 0.991 347 F HN 0.353 nan 8.300 nan 0.000 0.474 348 W N 1.561 122.792 121.300 -0.114 0.000 2.325 348 W HA -0.284 4.376 4.660 -0.001 0.000 0.299 348 W C 1.121 177.544 176.519 -0.160 0.000 1.215 348 W CA 2.147 59.309 57.345 -0.306 0.000 1.244 348 W CB -0.797 28.490 29.460 -0.288 0.000 1.140 348 W HN 0.134 nan 8.180 nan 0.000 0.523 349 N N -0.831 117.977 118.700 0.180 0.000 2.370 349 N HA -0.005 4.734 4.740 -0.001 0.000 0.198 349 N C -0.613 174.933 175.510 0.060 0.000 1.156 349 N CA 0.403 53.532 53.050 0.132 0.000 0.839 349 N CB 0.265 38.874 38.487 0.204 0.000 0.989 349 N HN -0.231 nan 8.380 nan 0.000 0.468 350 T N 1.950 116.522 114.554 0.030 0.000 2.772 350 T HA 0.336 4.686 4.350 -0.001 0.000 0.288 350 T C -2.501 172.271 174.700 0.121 0.000 0.994 350 T CA -1.508 60.651 62.100 0.097 0.000 0.951 350 T CB 1.784 70.769 68.868 0.196 0.000 0.933 350 T HN -0.112 nan 8.240 nan 0.000 0.447 351 P HA 0.209 nan 4.420 nan 0.000 0.272 351 P C -0.133 177.163 177.300 -0.007 0.000 1.230 351 P CA -0.633 62.474 63.100 0.012 0.000 0.788 351 P CB 0.434 32.114 31.700 -0.033 0.000 0.949 352 V N 2.429 122.130 119.914 -0.354 0.000 2.843 352 V HA -0.100 4.019 4.120 -0.001 0.000 0.305 352 V C 1.304 177.263 176.094 -0.224 0.000 1.120 352 V CA 0.527 62.456 62.300 -0.619 0.000 1.254 352 V CB -0.423 31.015 31.823 -0.641 0.000 0.901 352 V HN 0.487 nan 8.190 nan 0.000 0.503 353 R N 2.321 122.737 120.500 -0.141 0.000 2.490 353 R HA 0.373 4.713 4.340 -0.001 0.000 0.280 353 R C 0.349 176.630 176.300 -0.031 0.000 1.077 353 R CA -0.020 56.067 56.100 -0.022 0.000 1.065 353 R CB 0.860 31.195 30.300 0.058 0.000 1.003 353 R HN 0.994 nan 8.270 nan 0.000 0.470 354 T N 0.085 114.637 114.554 -0.004 0.000 2.937 354 T HA 0.772 5.121 4.350 -0.001 0.000 0.283 354 T C 0.477 175.196 174.700 0.033 0.000 1.012 354 T CA -0.082 62.019 62.100 0.002 0.000 0.997 354 T CB 1.667 70.531 68.868 -0.006 0.000 1.136 354 T HN 0.870 nan 8.240 nan 0.000 0.551 355 G N 1.042 109.863 108.800 0.035 0.000 2.728 355 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.294 355 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.294 355 G C 0.261 175.205 174.900 0.073 0.000 1.342 355 G CA -0.059 45.070 45.100 0.048 0.000 0.866 355 G HN 0.773 nan 8.290 nan 0.000 0.534 356 N N -0.030 118.714 118.700 0.074 0.000 2.396 356 N HA -0.032 4.707 4.740 -0.001 0.000 0.180 356 N C 2.036 177.630 175.510 0.141 0.000 1.028 356 N CA 1.099 54.203 53.050 0.090 0.000 0.893 356 N CB -0.085 38.442 38.487 0.067 0.000 0.967 356 N HN 0.564 nan 8.380 nan 0.000 0.440 357 R N 0.741 121.336 120.500 0.158 0.000 2.388 357 R HA 0.163 4.502 4.340 -0.001 0.000 0.247 357 R C 1.745 178.252 176.300 0.345 0.000 0.931 357 R CA -0.115 56.139 56.100 0.257 0.000 1.082 357 R CB 0.255 30.640 30.300 0.142 0.000 1.135 357 R HN 0.327 nan 8.270 nan 0.000 0.525 358 R N -0.155 120.490 120.500 0.240 0.000 2.148 358 R HA -0.159 4.181 4.340 -0.001 0.000 0.223 358 R C 1.738 178.157 176.300 0.197 0.000 1.088 358 R CA 1.182 57.398 56.100 0.192 0.000 0.985 358 R CB -0.671 29.691 30.300 0.104 0.000 0.880 358 R HN 0.257 nan 8.270 nan 0.000 0.451 359 Y N 1.062 121.440 120.300 0.130 0.000 2.081 359 Y HA -0.367 4.183 4.550 -0.001 0.000 0.280 359 Y C 2.143 178.118 175.900 0.126 0.000 1.163 359 Y CA 1.892 60.055 58.100 0.104 0.000 1.135 359 Y CB -0.801 37.733 38.460 0.122 0.000 0.970 359 Y HN 0.118 nan 8.280 nan 0.000 0.498 360 Y N 1.472 121.584 120.300 -0.313 0.000 2.163 360 Y HA -0.144 4.405 4.550 -0.001 0.000 0.288 360 Y C 1.959 177.694 175.900 -0.274 0.000 1.136 360 Y CA 2.054 59.838 58.100 -0.527 0.000 1.147 360 Y CB -0.783 37.310 38.460 -0.613 0.000 0.987 360 Y HN 0.354 nan 8.280 nan 0.000 0.509 361 D N -0.319 120.041 120.400 -0.066 0.000 2.104 361 D HA -0.211 4.429 4.640 -0.001 0.000 0.194 361 D C 1.671 177.960 176.300 -0.018 0.000 0.994 361 D CA 1.687 55.694 54.000 0.012 0.000 0.830 361 D CB -0.239 40.679 40.800 0.196 0.000 0.959 361 D HN 0.301 nan 8.370 nan 0.000 0.452 362 N N -0.309 118.359 118.700 -0.054 0.000 2.331 362 N HA -0.068 4.672 4.740 -0.001 0.000 0.180 362 N C 1.511 176.947 175.510 -0.125 0.000 1.019 362 N CA 0.391 53.397 53.050 -0.073 0.000 0.881 362 N CB -0.466 37.948 38.487 -0.122 0.000 0.972 362 N HN 0.281 nan 8.380 nan 0.000 0.435 363 C N 0.342 119.476 119.300 -0.277 0.000 2.436 363 C HA -0.009 4.450 4.460 -0.001 0.000 0.277 363 C C 2.520 177.264 174.990 -0.410 0.000 1.241 363 C CA 0.215 58.987 59.018 -0.410 0.000 1.721 363 C CB -1.032 26.451 27.740 -0.429 0.000 2.043 363 C HN 0.322 nan 8.230 nan 0.000 0.472 364 L N -0.368 120.673 121.223 -0.304 0.000 2.083 364 L HA -0.132 4.207 4.340 -0.001 0.000 0.209 364 L C 2.117 178.995 176.870 0.013 0.000 1.083 364 L CA 1.648 56.406 54.840 -0.137 0.000 0.752 364 L CB -1.505 40.410 42.059 -0.241 0.000 0.899 364 L HN 0.445 nan 8.230 nan 0.000 0.433 365 Y N -0.633 119.633 120.300 -0.056 0.000 2.114 365 Y HA -0.315 4.235 4.550 -0.001 0.000 0.284 365 Y C 2.522 178.543 175.900 0.201 0.000 1.143 365 Y CA 1.519 59.708 58.100 0.149 0.000 1.135 365 Y CB -0.014 38.544 38.460 0.163 0.000 0.980 365 Y HN 0.150 nan 8.280 nan 0.000 0.499 366 L N -0.655 120.751 121.223 0.304 0.000 2.093 366 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 366 L C 1.931 178.907 176.870 0.177 0.000 1.085 366 L CA 1.634 56.602 54.840 0.213 0.000 0.755 366 L CB -1.127 40.968 42.059 0.060 0.000 0.904 366 L HN 0.185 nan 8.230 nan 0.000 0.435 367 F N 0.178 120.204 119.950 0.127 0.000 2.126 367 F HA -0.178 4.348 4.527 -0.001 0.000 0.299 367 F C 2.572 178.499 175.800 0.211 0.000 1.096 367 F CA 1.132 59.225 58.000 0.154 0.000 1.255 367 F CB -1.519 37.570 39.000 0.147 0.000 0.997 367 F HN 0.214 nan 8.300 nan 0.000 0.479 368 A N -0.559 122.429 122.820 0.280 0.000 1.930 368 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 368 A C 2.291 180.064 177.584 0.315 0.000 1.175 368 A CA 1.383 53.475 52.037 0.092 0.000 0.627 368 A CB -0.573 18.163 19.000 -0.440 0.000 0.815 368 A HN 0.190 nan 8.150 nan 0.000 0.443 369 M N -0.406 119.491 119.600 0.494 0.000 2.117 369 M HA -0.088 4.392 4.480 -0.001 0.000 0.262 369 M C 2.181 178.743 176.300 0.436 0.000 1.065 369 M CA 1.350 56.988 55.300 0.562 0.000 1.114 369 M CB -1.243 31.622 32.600 0.441 0.000 1.361 369 M HN 0.421 nan 8.290 nan 0.000 0.408 370 L N -0.528 120.901 121.223 0.344 0.000 1.994 370 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 370 L C 2.723 179.793 176.870 0.333 0.000 1.071 370 L CA 1.365 56.380 54.840 0.291 0.000 0.745 370 L CB -0.959 41.215 42.059 0.192 0.000 0.892 370 L HN 0.260 nan 8.230 nan 0.000 0.431 371 A N -0.003 123.051 122.820 0.390 0.000 1.902 371 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 371 A C 2.195 179.844 177.584 0.107 0.000 1.181 371 A CA 1.379 53.589 52.037 0.288 0.000 0.623 371 A CB -0.739 18.379 19.000 0.197 0.000 0.818 371 A HN 0.373 nan 8.150 nan 0.000 0.443 372 L N 0.569 121.792 121.223 -0.000 0.000 2.376 372 L HA -0.088 4.252 4.340 -0.001 0.000 0.219 372 L C 2.290 179.028 176.870 -0.221 0.000 1.133 372 L CA 1.215 55.859 54.840 -0.328 0.000 0.816 372 L CB -0.160 41.384 42.059 -0.858 0.000 0.933 372 L HN 0.568 nan 8.230 nan 0.000 0.449 373 S N -1.352 114.444 115.700 0.161 0.000 2.556 373 S HA 0.238 4.708 4.470 -0.001 0.000 0.216 373 S C 1.401 176.125 174.600 0.207 0.000 0.970 373 S CA 0.227 58.623 58.200 0.327 0.000 0.912 373 S CB 0.578 64.041 63.200 0.439 0.000 0.790 373 S HN 0.449 nan 8.310 nan 0.000 0.504 374 G N 1.970 110.871 108.800 0.169 0.000 2.147 374 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.244 374 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.244 374 G C 0.338 175.303 174.900 0.108 0.000 1.005 374 G CA 0.231 45.439 45.100 0.181 0.000 0.713 374 G HN 0.541 nan 8.290 nan 0.000 0.515 375 N N -0.582 118.197 118.700 0.132 0.000 2.200 375 N HA 0.184 4.923 4.740 -0.001 0.000 0.224 375 N C -0.240 175.357 175.510 0.144 0.000 1.179 375 N CA -0.214 52.885 53.050 0.083 0.000 0.877 375 N CB 0.383 38.935 38.487 0.109 0.000 1.072 375 N HN 0.474 nan 8.380 nan 0.000 0.519 376 F N 2.229 122.215 119.950 0.060 0.000 2.291 376 F HA 0.308 4.834 4.527 -0.001 0.000 0.368 376 F C -0.003 175.887 175.800 0.150 0.000 1.085 376 F CA -0.722 57.392 58.000 0.190 0.000 1.165 376 F CB 0.333 39.476 39.000 0.239 0.000 1.429 376 F HN -0.380 nan 8.300 nan 0.000 0.503 377 K N 5.287 125.760 120.400 0.121 0.000 2.238 377 K HA 0.549 4.868 4.320 -0.001 0.000 0.239 377 K C -0.664 175.406 176.600 -0.884 0.000 0.987 377 K CA -1.040 54.789 56.287 -0.764 0.000 0.857 377 K CB 2.675 34.283 32.500 -1.487 0.000 1.154 377 K HN 0.472 nan 8.250 nan 0.000 0.439 378 I N 1.410 121.284 120.570 -1.160 0.000 2.371 378 I HA 0.143 4.313 4.170 -0.001 0.000 0.290 378 I C -0.800 174.473 176.117 -1.407 0.000 1.028 378 I CA -0.366 60.124 61.300 -1.350 0.000 1.345 378 I CB 0.452 37.730 38.000 -1.203 0.000 1.407 378 I HN 0.342 nan 8.210 nan 0.000 0.501 379 W N 6.619 127.208 121.300 -1.185 0.000 2.294 379 W HA 0.462 5.121 4.660 -0.001 0.000 0.314 379 W C -0.460 175.892 176.519 -0.279 0.000 1.044 379 W CA -0.423 56.547 57.345 -0.625 0.000 1.284 379 W CB 0.574 29.614 29.460 -0.700 0.000 1.231 379 W HN 0.203 nan 8.180 nan 0.000 0.419 380 F N 4.276 124.225 119.950 -0.002 0.000 2.370 380 F HA 0.443 4.970 4.527 -0.001 0.000 0.324 380 F C -1.180 174.366 175.800 -0.424 0.000 1.116 380 F CA -2.119 55.803 58.000 -0.130 0.000 1.123 380 F CB 0.014 38.947 39.000 -0.113 0.000 1.238 380 F HN 0.084 nan 8.300 nan 0.000 0.536 381 P HA 0.000 nan 4.420 nan 0.000 0.216 381 P CA 0.000 62.762 63.100 -0.563 0.000 0.800 381 P CB 0.000 31.365 31.700 -0.558 0.000 0.726