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 2iw9_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLXX XXEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKT FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHLR 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.664 174.600 0.107 0.000 1.055 0 S CA 0.000 58.238 58.200 0.063 0.000 1.107 0 S CB 0.000 63.269 63.200 0.114 0.000 0.593 1 M N 2.187 121.824 119.600 0.061 0.000 2.374 1 M HA 0.071 4.551 4.480 -0.000 0.000 0.264 1 M C 2.096 178.412 176.300 0.027 0.000 1.067 1 M CA 1.240 56.562 55.300 0.037 0.000 1.103 1 M CB -1.184 31.330 32.600 -0.145 0.000 1.402 1 M HN 0.599 nan 8.290 nan 0.000 0.444 2 E N 0.270 120.456 120.200 -0.024 0.000 2.153 2 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 2 E C 1.056 177.587 176.600 -0.115 0.000 0.988 2 E CA 1.058 57.424 56.400 -0.057 0.000 0.811 2 E CB 0.020 29.688 29.700 -0.054 0.000 0.746 2 E HN 0.444 nan 8.360 nan 0.000 0.466 3 N N -0.227 118.340 118.700 -0.222 0.000 2.515 3 N HA 0.001 4.741 4.740 -0.000 0.000 0.185 3 N C -0.677 174.494 175.510 -0.564 0.000 1.109 3 N CA 0.467 53.269 53.050 -0.412 0.000 0.903 3 N CB 0.055 38.208 38.487 -0.558 0.000 0.969 3 N HN 0.059 nan 8.380 nan 0.000 0.450 4 F N 0.541 120.430 119.950 -0.102 0.000 2.436 4 F HA 0.341 4.868 4.527 -0.000 0.000 0.340 4 F C 0.600 176.337 175.800 -0.106 0.000 1.113 4 F CA -1.101 56.834 58.000 -0.108 0.000 1.022 4 F CB 1.390 40.306 39.000 -0.140 0.000 1.128 4 F HN -0.260 nan 8.300 nan 0.000 0.466 5 Q N 3.682 123.533 119.800 0.085 0.000 2.347 5 Q HA 0.310 4.650 4.340 -0.000 0.000 0.262 5 Q C -0.931 175.080 176.000 0.020 0.000 0.980 5 Q CA -0.582 55.233 55.803 0.021 0.000 0.867 5 Q CB 1.089 29.823 28.738 -0.008 0.000 1.242 5 Q HN 0.500 nan 8.270 nan 0.000 0.453 6 K N 2.548 122.941 120.400 -0.011 0.000 2.401 6 K HA 0.142 4.462 4.320 -0.000 0.000 0.278 6 K C 0.008 176.608 176.600 0.001 0.000 1.018 6 K CA -0.129 56.145 56.287 -0.020 0.000 0.981 6 K CB 0.987 33.439 32.500 -0.079 0.000 0.933 6 K HN 0.545 nan 8.250 nan 0.000 0.477 7 V N 2.174 122.096 119.914 0.013 0.000 2.721 7 V HA 0.001 4.121 4.120 -0.000 0.000 0.236 7 V C -0.003 176.113 176.094 0.037 0.000 1.116 7 V CA 0.800 63.099 62.300 -0.002 0.000 1.148 7 V CB 0.107 31.892 31.823 -0.063 0.000 0.886 7 V HN 0.958 nan 8.190 nan 0.000 0.490 8 E N -0.150 120.098 120.200 0.080 0.000 2.388 8 E HA 0.299 4.649 4.350 -0.000 0.000 0.281 8 E C -1.096 175.597 176.600 0.155 0.000 1.046 8 E CA -0.846 55.618 56.400 0.107 0.000 0.825 8 E CB 1.718 31.450 29.700 0.052 0.000 1.243 8 E HN 0.130 nan 8.360 nan 0.000 0.438 9 K N 2.438 122.899 120.400 0.101 0.000 2.350 9 K HA 0.200 4.520 4.320 -0.000 0.000 0.279 9 K C 0.069 176.594 176.600 -0.125 0.000 1.027 9 K CA -0.152 56.029 56.287 -0.175 0.000 0.969 9 K CB 0.580 32.908 32.500 -0.286 0.000 0.954 9 K HN 0.627 nan 8.250 nan 0.000 0.474 10 I N 2.085 122.556 120.570 -0.166 0.000 2.499 10 I HA 0.201 4.371 4.170 -0.000 0.000 0.243 10 I C 1.140 177.185 176.117 -0.121 0.000 1.085 10 I CA 0.649 61.901 61.300 -0.079 0.000 1.422 10 I CB 0.240 38.230 38.000 -0.017 0.000 1.165 10 I HN 0.907 nan 8.210 nan 0.000 0.440 11 G N 0.350 109.039 108.800 -0.185 0.000 2.324 11 G HA2 0.180 4.140 3.960 -0.000 0.000 0.293 11 G HA3 0.180 4.140 3.960 -0.000 0.000 0.293 11 G C -1.703 173.095 174.900 -0.171 0.000 1.297 11 G CA -0.763 44.241 45.100 -0.160 0.000 0.853 11 G HN 0.063 nan 8.290 nan 0.000 0.535 12 E N -0.252 119.868 120.200 -0.133 0.000 2.158 12 E HA 0.547 4.897 4.350 -0.000 0.000 0.271 12 E C 0.583 177.117 176.600 -0.110 0.000 0.911 12 E CA -0.343 55.984 56.400 -0.122 0.000 0.767 12 E CB 2.053 31.700 29.700 -0.090 0.000 1.120 12 E HN 0.700 nan 8.360 nan 0.000 0.405 13 G N 1.239 109.961 108.800 -0.130 0.000 3.022 13 G HA2 0.004 3.964 3.960 -0.000 0.000 0.157 13 G HA3 0.004 3.964 3.960 -0.000 0.000 0.157 13 G C 0.891 175.753 174.900 -0.064 0.000 1.468 13 G CA -0.040 44.994 45.100 -0.109 0.000 1.058 13 G HN 0.435 nan 8.290 nan 0.000 0.581 14 T N -0.199 114.339 114.554 -0.027 0.000 2.684 14 T HA 0.008 4.358 4.350 -0.000 0.000 0.267 14 T C 0.388 175.185 174.700 0.162 0.000 1.036 14 T CA 2.217 64.361 62.100 0.072 0.000 1.148 14 T CB -0.464 68.486 68.868 0.136 0.000 0.863 14 T HN 0.548 nan 8.240 nan 0.000 0.436 15 Y N -1.699 118.592 120.300 -0.015 0.000 2.655 15 Y HA 0.602 5.152 4.550 0.000 0.000 0.336 15 Y C 0.329 176.226 175.900 -0.005 0.000 1.154 15 Y CA -1.404 56.691 58.100 -0.008 0.000 1.055 15 Y CB 0.723 39.182 38.460 -0.000 0.000 1.295 15 Y HN 0.316 nan 8.280 nan 0.000 0.465 16 G N 0.205 108.984 108.800 -0.035 0.000 2.641 16 G HA2 0.047 4.007 3.960 -0.000 0.000 0.254 16 G HA3 0.047 4.007 3.960 -0.000 0.000 0.254 16 G C -1.530 173.298 174.900 -0.120 0.000 1.315 16 G CA -0.128 44.909 45.100 -0.105 0.000 0.907 16 G HN 1.410 nan 8.290 nan 0.000 0.572 17 V N -0.925 118.937 119.914 -0.088 0.000 2.760 17 V HA 0.604 4.724 4.120 -0.000 0.000 0.309 17 V C 0.214 176.249 176.094 -0.098 0.000 1.077 17 V CA -0.749 61.484 62.300 -0.113 0.000 0.910 17 V CB 1.852 33.631 31.823 -0.073 0.000 1.008 17 V HN 1.026 nan 8.190 nan 0.000 0.424 18 V N 4.414 124.206 119.914 -0.203 0.000 2.398 18 V HA 0.525 4.645 4.120 -0.000 0.000 0.286 18 V C -0.979 174.974 176.094 -0.235 0.000 1.026 18 V CA -0.561 61.673 62.300 -0.111 0.000 0.868 18 V CB 1.175 32.933 31.823 -0.108 0.000 0.982 18 V HN 0.751 nan 8.190 nan 0.000 0.443 19 Y N 2.518 122.840 120.300 0.037 0.000 2.446 19 Y HA 0.489 5.039 4.550 -0.000 0.000 0.338 19 Y C 0.346 176.269 175.900 0.038 0.000 1.055 19 Y CA -0.913 57.208 58.100 0.036 0.000 1.101 19 Y CB 1.623 40.104 38.460 0.035 0.000 1.221 19 Y HN 0.492 nan 8.280 nan 0.000 0.460 20 K N 1.923 122.418 120.400 0.157 0.000 2.276 20 K HA 0.761 5.081 4.320 -0.000 0.000 0.283 20 K C -1.021 175.560 176.600 -0.033 0.000 1.044 20 K CA -0.144 56.132 56.287 -0.018 0.000 0.944 20 K CB 0.434 32.833 32.500 -0.168 0.000 1.012 20 K HN 0.825 nan 8.250 nan 0.000 0.472 21 A N 3.923 126.691 122.820 -0.086 0.000 2.569 21 A HA 0.599 4.919 4.320 -0.000 0.000 0.290 21 A C -1.475 176.102 177.584 -0.012 0.000 1.136 21 A CA -0.935 51.087 52.037 -0.025 0.000 0.710 21 A CB 1.529 20.532 19.000 0.005 0.000 1.303 21 A HN 0.823 nan 8.150 nan 0.000 0.413 22 R N 1.306 121.843 120.500 0.062 0.000 2.513 22 R HA 0.292 4.632 4.340 -0.000 0.000 0.301 22 R C -1.113 175.250 176.300 0.106 0.000 0.968 22 R CA -0.636 55.497 56.100 0.056 0.000 0.872 22 R CB 1.051 31.340 30.300 -0.018 0.000 1.177 22 R HN 0.801 nan 8.270 nan 0.000 0.444 23 N N 3.726 122.480 118.700 0.090 0.000 2.438 23 N HA -0.028 4.712 4.740 -0.000 0.000 0.267 23 N C 0.034 175.455 175.510 -0.150 0.000 1.222 23 N CA 0.489 53.439 53.050 -0.165 0.000 0.930 23 N CB 0.994 39.407 38.487 -0.124 0.000 1.083 23 N HN 0.654 nan 8.380 nan 0.000 0.476 24 K N 3.265 123.547 120.400 -0.197 0.000 2.288 24 K HA -0.015 4.305 4.320 -0.000 0.000 0.201 24 K C 1.458 177.989 176.600 -0.116 0.000 1.048 24 K CA 0.826 57.036 56.287 -0.129 0.000 0.956 24 K CB 0.379 32.805 32.500 -0.123 0.000 0.746 24 K HN 0.513 nan 8.250 nan 0.000 0.461 25 L N 0.206 121.341 121.223 -0.147 0.000 2.168 25 L HA -0.056 4.284 4.340 -0.000 0.000 0.203 25 L C 2.450 179.271 176.870 -0.081 0.000 1.078 25 L CA 1.192 55.966 54.840 -0.111 0.000 0.780 25 L CB -0.197 41.786 42.059 -0.127 0.000 0.939 25 L HN 0.263 nan 8.230 nan 0.000 0.451 26 T N -4.649 109.855 114.554 -0.083 0.000 3.044 26 T HA 0.228 4.578 4.350 -0.000 0.000 0.250 26 T C 1.513 176.195 174.700 -0.031 0.000 1.081 26 T CA 0.568 62.638 62.100 -0.049 0.000 1.040 26 T CB 0.786 69.632 68.868 -0.038 0.000 0.962 26 T HN 0.407 nan 8.240 nan 0.000 0.506 27 G N 1.453 110.230 108.800 -0.037 0.000 2.234 27 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 27 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 27 G C -0.087 174.813 174.900 -0.001 0.000 0.987 27 G CA 0.301 45.389 45.100 -0.020 0.000 0.625 27 G HN 0.859 nan 8.290 nan 0.000 0.532 28 E N 0.632 120.840 120.200 0.013 0.000 2.465 28 E HA 0.333 4.683 4.350 -0.000 0.000 0.260 28 E C 0.316 176.946 176.600 0.051 0.000 0.980 28 E CA -0.226 56.201 56.400 0.045 0.000 0.927 28 E CB 0.529 30.269 29.700 0.067 0.000 0.934 28 E HN 0.173 nan 8.360 nan 0.000 0.459 29 V N 6.002 125.935 119.914 0.032 0.000 2.465 29 V HA 0.246 4.366 4.120 -0.000 0.000 0.279 29 V C 0.308 176.427 176.094 0.040 0.000 1.045 29 V CA -0.294 61.980 62.300 -0.043 0.000 0.938 29 V CB 0.939 32.655 31.823 -0.179 0.000 0.986 29 V HN 0.554 nan 8.190 nan 0.000 0.467 30 V N 2.266 122.197 119.914 0.028 0.000 3.126 30 V HA 1.030 5.150 4.120 -0.000 0.000 0.314 30 V C -0.138 176.041 176.094 0.142 0.000 1.138 30 V CA -1.030 61.345 62.300 0.125 0.000 1.034 30 V CB 2.059 33.938 31.823 0.092 0.000 1.075 30 V HN 0.994 nan 8.190 nan 0.000 0.442 31 A N 2.524 125.488 122.820 0.241 0.000 2.288 31 A HA 0.833 5.153 4.320 -0.000 0.000 0.320 31 A C -0.644 177.066 177.584 0.212 0.000 1.217 31 A CA -0.627 51.560 52.037 0.251 0.000 0.840 31 A CB 0.490 19.637 19.000 0.245 0.000 1.179 31 A HN 0.935 nan 8.150 nan 0.000 0.504 32 L N 2.640 123.962 121.223 0.166 0.000 2.280 32 L HA 0.414 4.754 4.340 -0.000 0.000 0.287 32 L C 0.290 177.321 176.870 0.268 0.000 1.023 32 L CA -0.418 54.517 54.840 0.159 0.000 0.819 32 L CB 1.513 43.609 42.059 0.062 0.000 1.212 32 L HN 0.750 nan 8.230 nan 0.000 0.420 33 K N 4.748 125.309 120.400 0.268 0.000 2.264 33 K HA 0.238 4.558 4.320 -0.000 0.000 0.277 33 K C -0.490 176.167 176.600 0.094 0.000 1.067 33 K CA -0.580 55.813 56.287 0.176 0.000 0.900 33 K CB 0.836 33.469 32.500 0.223 0.000 1.124 33 K HN 0.331 nan 8.250 nan 0.000 0.469 34 K N 5.867 126.295 120.400 0.048 0.000 2.183 34 K HA 0.307 4.627 4.320 -0.000 0.000 0.274 34 K C -1.008 175.504 176.600 -0.146 0.000 1.009 34 K CA -0.538 55.633 56.287 -0.194 0.000 0.888 34 K CB 0.697 33.117 32.500 -0.135 0.000 1.078 34 K HN 0.625 nan 8.250 nan 0.000 0.459 35 I N 4.551 125.001 120.570 -0.199 0.000 2.439 35 I HA 0.328 4.498 4.170 -0.000 0.000 0.283 35 I C 0.037 176.109 176.117 -0.074 0.000 1.023 35 I CA -0.704 60.572 61.300 -0.040 0.000 1.100 35 I CB 1.759 39.810 38.000 0.084 0.000 1.238 35 I HN 0.385 nan 8.210 nan 0.000 0.445 36 R N 5.570 126.051 120.500 -0.030 0.000 2.389 36 R HA 0.578 4.918 4.340 -0.000 0.000 0.295 36 R C -0.574 175.730 176.300 0.006 0.000 1.075 36 R CA -0.220 55.867 56.100 -0.021 0.000 1.005 36 R CB 0.848 31.146 30.300 -0.004 0.000 0.987 36 R HN 0.539 nan 8.270 nan 0.000 0.452 43 G N 0.734 109.538 108.800 0.007 0.000 2.569 43 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.259 43 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.259 43 G C 0.106 175.012 174.900 0.010 0.000 1.263 43 G CA -0.197 44.910 45.100 0.012 0.000 0.928 43 G HN 0.175 nan 8.290 nan 0.000 0.572 44 V N 3.996 123.920 119.914 0.017 0.000 2.529 44 V HA 0.345 4.465 4.120 -0.000 0.000 0.292 44 V C -0.846 175.230 176.094 -0.031 0.000 1.028 44 V CA -0.112 62.193 62.300 0.008 0.000 1.074 44 V CB 0.695 32.538 31.823 0.033 0.000 0.958 44 V HN 0.737 nan 8.190 nan 0.000 0.481 45 P HA 0.109 nan 4.420 nan 0.000 0.271 45 P C 0.938 178.150 177.300 -0.147 0.000 1.218 45 P CA -0.118 62.911 63.100 -0.118 0.000 0.780 45 P CB 0.862 32.450 31.700 -0.187 0.000 0.901 46 S N 1.164 116.793 115.700 -0.117 0.000 2.400 46 S HA -0.196 4.274 4.470 -0.000 0.000 0.232 46 S C 1.753 176.266 174.600 -0.146 0.000 1.025 46 S CA 1.934 60.076 58.200 -0.097 0.000 0.993 46 S CB -1.940 61.226 63.200 -0.056 0.000 0.808 46 S HN 0.668 nan 8.310 nan 0.000 0.478 47 T N 0.858 115.258 114.554 -0.257 0.000 2.720 47 T HA 0.047 4.397 4.350 -0.000 0.000 0.268 47 T C 2.028 176.470 174.700 -0.430 0.000 1.037 47 T CA 1.250 63.132 62.100 -0.363 0.000 1.144 47 T CB -1.000 67.508 68.868 -0.600 0.000 0.864 47 T HN 0.591 nan 8.240 nan 0.000 0.444 48 A N 1.238 123.712 122.820 -0.577 0.000 1.930 48 A HA 0.171 4.491 4.320 -0.000 0.000 0.217 48 A C 2.390 179.943 177.584 -0.052 0.000 1.175 48 A CA 1.121 53.025 52.037 -0.222 0.000 0.627 48 A CB -0.834 18.086 19.000 -0.134 0.000 0.815 48 A HN 0.551 nan 8.150 nan 0.000 0.443 49 I N -0.709 119.817 120.570 -0.074 0.000 2.179 49 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 49 I C 2.813 178.928 176.117 -0.004 0.000 1.088 49 I CA 1.541 62.825 61.300 -0.025 0.000 1.357 49 I CB -0.218 37.767 38.000 -0.026 0.000 1.051 49 I HN 0.281 nan 8.210 nan 0.000 0.409 50 R N 0.093 120.588 120.500 -0.008 0.000 2.062 50 R HA -0.178 4.162 4.340 -0.000 0.000 0.229 50 R C 2.251 178.591 176.300 0.066 0.000 1.128 50 R CA 1.458 57.573 56.100 0.024 0.000 0.960 50 R CB -0.369 29.944 30.300 0.021 0.000 0.855 50 R HN 0.391 nan 8.270 nan 0.000 0.432 51 E N 1.145 121.405 120.200 0.100 0.000 2.085 51 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 51 E C 1.865 178.537 176.600 0.119 0.000 0.994 51 E CA 1.280 57.791 56.400 0.185 0.000 0.801 51 E CB -0.011 29.883 29.700 0.324 0.000 0.743 51 E HN 0.279 nan 8.360 nan 0.000 0.453 52 I N 0.995 121.613 120.570 0.081 0.000 2.163 52 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 52 I C 2.748 178.864 176.117 -0.000 0.000 1.081 52 I CA 1.255 62.568 61.300 0.022 0.000 1.353 52 I CB -0.438 37.562 38.000 0.000 0.000 1.054 52 I HN 0.204 nan 8.210 nan 0.000 0.407 53 S N 1.536 117.242 115.700 0.010 0.000 2.370 53 S HA -0.161 4.309 4.470 -0.000 0.000 0.226 53 S C 1.967 176.568 174.600 0.001 0.000 1.033 53 S CA 1.179 59.382 58.200 0.005 0.000 1.011 53 S CB -0.927 62.279 63.200 0.009 0.000 0.852 53 S HN 0.404 nan 8.310 nan 0.000 0.457 54 L N -0.185 121.043 121.223 0.009 0.000 2.095 54 L HA 0.094 4.434 4.340 -0.000 0.000 0.204 54 L C 2.441 179.273 176.870 -0.063 0.000 1.080 54 L CA 0.427 55.268 54.840 0.001 0.000 0.759 54 L CB -0.538 41.553 42.059 0.054 0.000 0.914 54 L HN 0.266 nan 8.230 nan 0.000 0.439 55 L N 0.271 121.435 121.223 -0.099 0.000 2.201 55 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 55 L C 2.418 179.231 176.870 -0.095 0.000 1.105 55 L CA 1.583 56.327 54.840 -0.160 0.000 0.775 55 L CB -0.806 41.179 42.059 -0.123 0.000 0.913 55 L HN 0.175 nan 8.230 nan 0.000 0.440 56 K N -0.655 119.708 120.400 -0.060 0.000 2.147 56 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 56 K C 1.830 178.419 176.600 -0.019 0.000 1.049 56 K CA 1.213 57.475 56.287 -0.041 0.000 0.936 56 K CB 0.019 32.502 32.500 -0.029 0.000 0.722 56 K HN 0.442 nan 8.250 nan 0.000 0.446 57 E N 0.383 120.576 120.200 -0.011 0.000 2.170 57 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 57 E C 0.136 176.759 176.600 0.038 0.000 0.981 57 E CA 0.333 56.745 56.400 0.019 0.000 0.830 57 E CB 0.233 29.948 29.700 0.025 0.000 0.775 57 E HN 0.177 nan 8.360 nan 0.000 0.470 58 L N 2.949 124.180 121.223 0.012 0.000 2.358 58 L HA 0.174 4.514 4.340 -0.000 0.000 0.274 58 L C 0.066 176.936 176.870 0.000 0.000 1.136 58 L CA -0.323 54.574 54.840 0.094 0.000 0.970 58 L CB -0.122 41.933 42.059 -0.007 0.000 1.314 58 L HN 0.037 nan 8.230 nan 0.000 0.427 59 N N 2.976 121.676 118.700 0.000 0.000 2.457 59 N HA 0.206 4.946 4.740 -0.000 0.000 0.250 59 N C -1.204 174.091 175.510 -0.358 0.000 0.982 59 N CA -0.378 52.598 53.050 -0.123 0.000 0.941 59 N CB 0.841 39.296 38.487 -0.054 0.000 1.120 59 N HN 0.558 nan 8.380 nan 0.000 0.505 60 H N 3.132 121.904 119.070 -0.496 0.000 3.038 60 H HA 0.304 4.860 4.556 -0.000 0.000 0.362 60 H C -2.045 173.082 175.328 -0.335 0.000 1.167 60 H CA -1.143 54.518 56.048 -0.644 0.000 1.197 60 H CB 2.091 31.176 29.762 -1.129 0.000 1.840 60 H HN 0.328 nan 8.280 nan 0.000 0.540 61 P HA -0.082 nan 4.420 nan 0.000 0.225 61 P C -0.286 176.947 177.300 -0.111 0.000 1.148 61 P CA 1.118 64.037 63.100 -0.302 0.000 0.779 61 P CB 0.260 31.755 31.700 -0.341 0.000 0.780 62 N N -0.707 118.057 118.700 0.108 0.000 2.273 62 N HA 0.263 5.003 4.740 -0.000 0.000 0.231 62 N C -0.086 175.471 175.510 0.079 0.000 1.134 62 N CA -0.095 53.022 53.050 0.112 0.000 0.856 62 N CB 0.323 38.882 38.487 0.120 0.000 1.068 62 N HN 0.146 nan 8.380 nan 0.000 0.510 63 I N 0.437 121.045 120.570 0.062 0.000 2.533 63 I HA 0.193 4.363 4.170 -0.000 0.000 0.290 63 I C -0.244 175.886 176.117 0.021 0.000 1.056 63 I CA -1.168 60.164 61.300 0.054 0.000 1.057 63 I CB 2.388 40.382 38.000 -0.010 0.000 1.240 63 I HN -0.194 nan 8.210 nan 0.000 0.423 64 V N 6.939 126.889 119.914 0.059 0.000 2.584 64 V HA -0.065 4.055 4.120 -0.000 0.000 0.303 64 V C 0.494 176.651 176.094 0.106 0.000 1.035 64 V CA 0.538 62.877 62.300 0.065 0.000 1.172 64 V CB 0.608 32.451 31.823 0.033 0.000 0.896 64 V HN 0.692 nan 8.190 nan 0.000 0.486 65 K N 5.809 126.272 120.400 0.104 0.000 2.312 65 K HA 0.292 4.612 4.320 -0.000 0.000 0.287 65 K C -0.590 176.082 176.600 0.119 0.000 1.062 65 K CA -0.712 55.617 56.287 0.071 0.000 0.934 65 K CB 0.823 33.336 32.500 0.022 0.000 1.027 65 K HN 0.644 nan 8.250 nan 0.000 0.478 66 L N 6.483 127.699 121.223 -0.011 0.000 2.313 66 L HA 0.140 4.480 4.340 -0.000 0.000 0.282 66 L C 0.322 177.085 176.870 -0.180 0.000 1.092 66 L CA 0.383 55.059 54.840 -0.273 0.000 0.831 66 L CB 0.656 42.504 42.059 -0.352 0.000 1.159 66 L HN 0.800 nan 8.230 nan 0.000 0.442 67 L N 2.833 123.947 121.223 -0.182 0.000 2.298 67 L HA 0.359 4.699 4.340 -0.000 0.000 0.209 67 L C 0.054 176.875 176.870 -0.082 0.000 1.084 67 L CA 0.240 55.030 54.840 -0.082 0.000 0.816 67 L CB -0.045 42.002 42.059 -0.019 0.000 0.967 67 L HN 0.629 nan 8.230 nan 0.000 0.460 68 D N -1.877 118.441 120.400 -0.137 0.000 2.683 68 D HA 0.368 5.008 4.640 -0.000 0.000 0.246 68 D C -1.532 174.687 176.300 -0.136 0.000 1.238 68 D CA -0.202 53.745 54.000 -0.089 0.000 0.759 68 D CB 2.635 43.429 40.800 -0.010 0.000 1.349 68 D HN -0.334 nan 8.370 nan 0.000 0.426 69 V N 2.411 122.274 119.914 -0.085 0.000 2.483 69 V HA 0.538 4.658 4.120 -0.000 0.000 0.297 69 V C -0.038 176.037 176.094 -0.032 0.000 1.027 69 V CA -0.590 61.653 62.300 -0.094 0.000 0.855 69 V CB 1.389 33.142 31.823 -0.117 0.000 0.995 69 V HN 0.424 nan 8.190 nan 0.000 0.424 70 I N 4.098 124.667 120.570 -0.000 0.000 2.354 70 I HA 0.465 4.635 4.170 -0.000 0.000 0.292 70 I C -0.319 175.864 176.117 0.109 0.000 0.989 70 I CA -0.267 61.080 61.300 0.079 0.000 1.188 70 I CB 1.263 39.318 38.000 0.092 0.000 1.342 70 I HN 0.622 nan 8.210 nan 0.000 0.457 71 H N 3.905 123.027 119.070 0.087 0.000 2.505 71 H HA 0.529 5.085 4.556 0.000 0.000 0.338 71 H C -0.681 174.691 175.328 0.073 0.000 1.057 71 H CA -0.411 55.680 56.048 0.072 0.000 1.202 71 H CB 1.349 31.137 29.762 0.043 0.000 1.466 71 H HN 0.596 nan 8.280 nan 0.000 0.499 72 T N 1.528 116.248 114.554 0.277 0.000 2.841 72 T HA 0.024 4.374 4.350 -0.000 0.000 0.276 72 T C 1.218 175.999 174.700 0.135 0.000 1.003 72 T CA -0.942 61.256 62.100 0.162 0.000 0.995 72 T CB 1.350 70.303 68.868 0.140 0.000 1.260 72 T HN 0.795 nan 8.240 nan 0.000 0.581 73 E N 0.436 120.678 120.200 0.070 0.000 2.427 73 E HA -0.104 4.245 4.350 -0.000 0.000 0.196 73 E C 0.610 177.243 176.600 0.056 0.000 1.028 73 E CA 1.100 57.526 56.400 0.043 0.000 0.864 73 E CB -0.201 29.509 29.700 0.016 0.000 0.813 73 E HN 0.607 nan 8.360 nan 0.000 0.514 74 N N -0.063 118.674 118.700 0.063 0.000 2.297 74 N HA 0.165 4.905 4.740 -0.000 0.000 0.208 74 N C -0.508 175.019 175.510 0.029 0.000 1.176 74 N CA -0.177 52.899 53.050 0.043 0.000 0.882 74 N CB 0.591 39.099 38.487 0.036 0.000 1.134 74 N HN -0.120 nan 8.380 nan 0.000 0.489 75 K N 0.081 120.504 120.400 0.039 0.000 2.427 75 K HA 0.461 4.781 4.320 -0.000 0.000 0.252 75 K C -1.917 174.665 176.600 -0.030 0.000 0.931 75 K CA -0.695 55.562 56.287 -0.050 0.000 0.793 75 K CB 2.505 34.939 32.500 -0.109 0.000 1.211 75 K HN -0.099 nan 8.250 nan 0.000 0.426 76 L N 3.556 124.695 121.223 -0.139 0.000 2.313 76 L HA 0.470 4.810 4.340 -0.000 0.000 0.283 76 L C -1.695 175.030 176.870 -0.242 0.000 1.013 76 L CA -0.379 54.374 54.840 -0.146 0.000 0.816 76 L CB 0.684 42.658 42.059 -0.140 0.000 1.236 76 L HN 0.528 nan 8.230 nan 0.000 0.419 77 Y N 5.113 125.369 120.300 -0.073 0.000 2.335 77 Y HA 0.534 5.084 4.550 -0.000 0.000 0.338 77 Y C -0.383 175.442 175.900 -0.125 0.000 0.977 77 Y CA -0.635 57.418 58.100 -0.078 0.000 1.114 77 Y CB 1.587 39.988 38.460 -0.100 0.000 1.182 77 Y HN 0.331 nan 8.280 nan 0.000 0.463 78 L N 4.958 126.200 121.223 0.032 0.000 2.272 78 L HA 0.491 4.831 4.340 -0.000 0.000 0.289 78 L C -0.735 176.024 176.870 -0.186 0.000 1.032 78 L CA -1.048 53.701 54.840 -0.152 0.000 0.810 78 L CB 1.036 42.985 42.059 -0.182 0.000 1.205 78 L HN 0.323 nan 8.230 nan 0.000 0.422 79 V N 4.200 123.935 119.914 -0.299 0.000 2.364 79 V HA 0.364 4.484 4.120 -0.000 0.000 0.272 79 V C -0.160 175.767 176.094 -0.278 0.000 1.036 79 V CA -0.153 62.001 62.300 -0.245 0.000 0.880 79 V CB 0.715 32.385 31.823 -0.254 0.000 0.991 79 V HN 0.394 nan 8.190 nan 0.000 0.460 80 F N 2.281 122.213 119.950 -0.029 0.000 2.556 80 F HA 0.463 4.990 4.527 -0.000 0.000 0.327 80 F C 0.799 176.615 175.800 0.027 0.000 1.059 80 F CA -1.025 56.974 58.000 -0.002 0.000 0.953 80 F CB 1.327 40.328 39.000 0.002 0.000 1.227 80 F HN 0.622 nan 8.300 nan 0.000 0.478 81 E N 1.191 121.536 120.200 0.242 0.000 2.437 81 E HA 0.008 4.358 4.350 -0.000 0.000 0.263 81 E C -1.266 175.445 176.600 0.186 0.000 1.030 81 E CA -0.259 56.244 56.400 0.171 0.000 0.934 81 E CB 0.682 30.445 29.700 0.106 0.000 0.943 81 E HN 0.478 nan 8.360 nan 0.000 0.444 82 F N 3.304 123.255 119.950 0.002 0.000 2.408 82 F HA 0.405 4.932 4.527 -0.000 0.000 0.344 82 F C -1.292 174.428 175.800 -0.132 0.000 1.112 82 F CA -0.814 57.146 58.000 -0.067 0.000 1.096 82 F CB 0.649 39.593 39.000 -0.094 0.000 1.129 82 F HN 0.404 nan 8.300 nan 0.000 0.486 83 L N 5.913 126.602 121.223 -0.890 0.000 2.322 83 L HA 0.352 4.692 4.340 -0.000 0.000 0.269 83 L C 1.177 177.293 176.870 -1.257 0.000 1.012 83 L CA -0.537 53.838 54.840 -0.775 0.000 0.815 83 L CB 1.535 43.372 42.059 -0.370 0.000 1.295 83 L HN 0.630 nan 8.230 nan 0.000 0.438 84 H N 0.006 118.724 119.070 -0.586 0.000 2.448 84 H HA 0.138 4.694 4.556 -0.000 0.000 0.292 84 H C 0.085 175.281 175.328 -0.220 0.000 1.035 84 H CA 0.515 56.347 56.048 -0.359 0.000 1.349 84 H CB 0.977 30.678 29.762 -0.102 0.000 1.425 84 H HN 0.505 nan 8.280 nan 0.000 0.539 85 Q N 0.951 120.688 119.800 -0.104 0.000 2.578 85 Q HA 0.113 4.453 4.340 -0.000 0.000 0.284 85 Q C -1.771 174.174 176.000 -0.091 0.000 0.960 85 Q CA -0.857 54.916 55.803 -0.050 0.000 0.809 85 Q CB 2.314 31.078 28.738 0.044 0.000 1.462 85 Q HN 0.242 nan 8.270 nan 0.000 0.392 86 D N 1.967 122.334 120.400 -0.055 0.000 2.294 86 D HA 0.084 4.724 4.640 -0.000 0.000 0.250 86 D C 0.826 177.122 176.300 -0.006 0.000 1.058 86 D CA -0.479 53.480 54.000 -0.068 0.000 0.950 86 D CB 1.511 42.270 40.800 -0.067 0.000 1.158 86 D HN 0.560 nan 8.370 nan 0.000 0.453 87 L N 1.517 122.716 121.223 -0.041 0.000 2.042 87 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 87 L C 2.376 179.330 176.870 0.140 0.000 1.076 87 L CA 1.843 56.711 54.840 0.046 0.000 0.749 87 L CB -0.778 41.264 42.059 -0.028 0.000 0.893 87 L HN 0.571 nan 8.230 nan 0.000 0.432 88 K N -1.230 119.212 120.400 0.071 0.000 2.032 88 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 88 K C 1.855 178.510 176.600 0.093 0.000 1.048 88 K CA 2.097 58.433 56.287 0.082 0.000 0.927 88 K CB -0.300 32.228 32.500 0.047 0.000 0.712 88 K HN 0.424 nan 8.250 nan 0.000 0.441 89 T N 0.898 115.504 114.554 0.086 0.000 2.788 89 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 89 T C 1.414 176.187 174.700 0.121 0.000 1.044 89 T CA 1.296 63.446 62.100 0.083 0.000 1.139 89 T CB -0.337 68.572 68.868 0.068 0.000 0.867 89 T HN 0.278 nan 8.240 nan 0.000 0.454 90 F N 1.605 121.573 119.950 0.030 0.000 2.113 90 F HA 0.013 4.540 4.527 -0.000 0.000 0.297 90 F C 2.222 178.067 175.800 0.076 0.000 1.103 90 F CA 1.204 59.237 58.000 0.055 0.000 1.248 90 F CB -0.400 38.653 39.000 0.088 0.000 0.999 90 F HN 0.045 nan 8.300 nan 0.000 0.475 91 M N -0.079 119.575 119.600 0.089 0.000 2.159 91 M HA -0.226 4.254 4.480 -0.000 0.000 0.263 91 M C 1.660 177.928 176.300 -0.052 0.000 1.063 91 M CA 1.747 57.050 55.300 0.006 0.000 1.110 91 M CB -0.600 32.063 32.600 0.106 0.000 1.374 91 M HN 0.062 nan 8.290 nan 0.000 0.411 92 D N 0.554 120.943 120.400 -0.018 0.000 2.144 92 D HA -0.066 4.574 4.640 -0.000 0.000 0.200 92 D C 1.950 178.210 176.300 -0.066 0.000 0.978 92 D CA 1.474 55.460 54.000 -0.023 0.000 0.833 92 D CB -0.166 40.638 40.800 0.006 0.000 0.961 92 D HN 0.339 nan 8.370 nan 0.000 0.470 93 A N 0.288 123.040 122.820 -0.112 0.000 2.067 93 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 93 A C 2.129 179.588 177.584 -0.208 0.000 1.158 93 A CA 1.010 52.956 52.037 -0.151 0.000 0.661 93 A CB -0.105 18.798 19.000 -0.161 0.000 0.801 93 A HN 0.095 nan 8.150 nan 0.000 0.452 94 S N -0.273 115.268 115.700 -0.266 0.000 2.605 94 S HA 0.349 4.819 4.470 -0.000 0.000 0.217 94 S C 1.819 176.368 174.600 -0.085 0.000 0.958 94 S CA 0.361 58.442 58.200 -0.198 0.000 0.919 94 S CB 0.026 63.067 63.200 -0.265 0.000 0.780 94 S HN 0.726 nan 8.310 nan 0.000 0.507 95 A N 1.510 124.286 122.820 -0.074 0.000 1.948 95 A HA -0.080 4.240 4.320 -0.000 0.000 0.220 95 A C 1.864 179.429 177.584 -0.032 0.000 1.177 95 A CA 1.364 53.375 52.037 -0.043 0.000 0.636 95 A CB -0.385 18.593 19.000 -0.036 0.000 0.815 95 A HN 0.530 nan 8.150 nan 0.000 0.449 96 L N -1.378 119.828 121.223 -0.028 0.000 2.470 96 L HA -0.006 4.334 4.340 -0.000 0.000 0.219 96 L C 2.686 179.551 176.870 -0.008 0.000 1.071 96 L CA 1.226 56.055 54.840 -0.018 0.000 0.850 96 L CB 0.023 42.072 42.059 -0.016 0.000 1.040 96 L HN 0.623 nan 8.230 nan 0.000 0.475 97 T N -3.252 111.305 114.554 0.006 0.000 3.031 97 T HA 0.317 4.667 4.350 -0.000 0.000 0.254 97 T C 1.093 175.795 174.700 0.004 0.000 1.060 97 T CA 0.439 62.558 62.100 0.032 0.000 1.135 97 T CB 0.182 69.126 68.868 0.126 0.000 0.896 97 T HN 0.343 nan 8.240 nan 0.000 0.472 98 G N 1.275 110.071 108.800 -0.006 0.000 2.758 98 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.686 98 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.686 98 G C -0.661 174.204 174.900 -0.059 0.000 1.389 98 G CA -0.525 44.557 45.100 -0.030 0.000 0.845 98 G HN 0.675 nan 8.290 nan 0.000 0.572 99 I N 1.925 122.466 120.570 -0.049 0.000 2.315 99 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 99 I C -1.779 174.261 176.117 -0.128 0.000 1.006 99 I CA -1.865 59.397 61.300 -0.064 0.000 1.265 99 I CB 1.514 39.587 38.000 0.121 0.000 1.387 99 I HN 0.208 nan 8.210 nan 0.000 0.475 100 P HA -0.055 nan 4.420 nan 0.000 0.264 100 P C 0.901 178.148 177.300 -0.089 0.000 1.183 100 P CA -0.184 62.804 63.100 -0.187 0.000 0.763 100 P CB 0.722 32.278 31.700 -0.240 0.000 0.807 101 L N 6.028 127.225 121.223 -0.045 0.000 2.081 101 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 101 L C -0.881 175.969 176.870 -0.033 0.000 1.080 101 L CA 2.641 57.485 54.840 0.007 0.000 0.754 101 L CB -1.995 40.082 42.059 0.030 0.000 0.893 101 L HN 0.335 nan 8.230 nan 0.000 0.433 102 P HA -0.179 nan 4.420 nan 0.000 0.218 102 P C 1.863 179.086 177.300 -0.129 0.000 1.148 102 P CA 1.018 64.054 63.100 -0.106 0.000 0.822 102 P CB 0.024 31.664 31.700 -0.100 0.000 0.784 103 L N -0.944 120.179 121.223 -0.166 0.000 2.072 103 L HA -0.064 4.276 4.340 -0.000 0.000 0.205 103 L C 2.210 178.885 176.870 -0.324 0.000 1.079 103 L CA 1.545 56.186 54.840 -0.331 0.000 0.752 103 L CB -1.035 40.825 42.059 -0.332 0.000 0.906 103 L HN -0.144 nan 8.230 nan 0.000 0.436 104 I N -0.580 119.948 120.570 -0.070 0.000 2.208 104 I HA -0.347 3.823 4.170 -0.000 0.000 0.245 104 I C 2.540 178.767 176.117 0.183 0.000 1.097 104 I CA 1.557 62.932 61.300 0.124 0.000 1.363 104 I CB -0.401 37.740 38.000 0.235 0.000 1.051 104 I HN 0.285 nan 8.210 nan 0.000 0.413 105 K N 0.500 120.973 120.400 0.121 0.000 2.025 105 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 105 K C 2.403 179.129 176.600 0.210 0.000 1.049 105 K CA 1.749 58.111 56.287 0.125 0.000 0.933 105 K CB -0.128 32.248 32.500 -0.206 0.000 0.714 105 K HN 0.125 nan 8.250 nan 0.000 0.438 106 S N -0.399 115.342 115.700 0.068 0.000 2.353 106 S HA -0.185 4.285 4.470 -0.000 0.000 0.222 106 S C 1.968 176.725 174.600 0.262 0.000 1.035 106 S CA 1.256 59.519 58.200 0.106 0.000 1.025 106 S CB -0.421 62.770 63.200 -0.015 0.000 0.902 106 S HN 0.378 nan 8.310 nan 0.000 0.440 107 Y N 1.110 121.461 120.300 0.085 0.000 2.145 107 Y HA -0.033 4.517 4.550 -0.000 0.000 0.286 107 Y C 2.377 178.312 175.900 0.059 0.000 1.145 107 Y CA 0.718 58.848 58.100 0.051 0.000 1.148 107 Y CB -1.402 37.081 38.460 0.039 0.000 0.981 107 Y HN 0.300 nan 8.280 nan 0.000 0.507 108 L N -0.809 120.582 121.223 0.280 0.000 2.012 108 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 108 L C 2.279 179.227 176.870 0.130 0.000 1.073 108 L CA 1.500 56.448 54.840 0.180 0.000 0.748 108 L CB -1.188 40.938 42.059 0.113 0.000 0.891 108 L HN 0.115 nan 8.230 nan 0.000 0.431 109 F N 0.305 120.207 119.950 -0.079 0.000 2.091 109 F HA -0.307 4.220 4.527 -0.000 0.000 0.299 109 F C 2.531 178.188 175.800 -0.238 0.000 1.103 109 F CA 2.193 59.894 58.000 -0.497 0.000 1.228 109 F CB -0.411 38.274 39.000 -0.526 0.000 0.984 109 F HN 0.259 nan 8.300 nan 0.000 0.477 110 Q N -0.164 119.614 119.800 -0.036 0.000 2.079 110 Q HA -0.174 4.166 4.340 -0.000 0.000 0.200 110 Q C 2.370 178.300 176.000 -0.117 0.000 0.974 110 Q CA 1.758 57.514 55.803 -0.079 0.000 0.840 110 Q CB -0.328 28.430 28.738 0.032 0.000 0.898 110 Q HN 0.457 nan 8.270 nan 0.000 0.430 111 L N 0.327 121.497 121.223 -0.088 0.000 2.017 111 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 111 L C 2.326 179.112 176.870 -0.140 0.000 1.073 111 L CA 1.027 55.803 54.840 -0.107 0.000 0.745 111 L CB -0.464 41.549 42.059 -0.077 0.000 0.894 111 L HN 0.245 nan 8.230 nan 0.000 0.432 112 L N -0.813 120.315 121.223 -0.159 0.000 2.079 112 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 112 L C 2.760 179.493 176.870 -0.228 0.000 1.081 112 L CA 1.302 56.036 54.840 -0.176 0.000 0.752 112 L CB -0.504 41.444 42.059 -0.184 0.000 0.896 112 L HN 0.352 nan 8.230 nan 0.000 0.433 113 Q N -0.373 119.241 119.800 -0.310 0.000 2.030 113 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 113 Q C 2.329 178.158 176.000 -0.285 0.000 0.986 113 Q CA 1.621 57.274 55.803 -0.249 0.000 0.843 113 Q CB -0.511 28.116 28.738 -0.186 0.000 0.904 113 Q HN 0.622 nan 8.270 nan 0.000 0.420 114 G N 0.996 109.632 108.800 -0.273 0.000 2.446 114 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 114 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 114 G C 1.353 176.123 174.900 -0.217 0.000 1.168 114 G CA 0.730 45.623 45.100 -0.345 0.000 0.771 114 G HN 0.206 nan 8.290 nan 0.000 0.551 115 L N 1.241 122.345 121.223 -0.199 0.000 2.056 115 L HA 0.246 4.586 4.340 -0.000 0.000 0.207 115 L C 3.126 179.795 176.870 -0.336 0.000 1.078 115 L CA 1.861 56.531 54.840 -0.284 0.000 0.749 115 L CB -0.776 41.113 42.059 -0.283 0.000 0.901 115 L HN 0.249 nan 8.230 nan 0.000 0.433 116 A N -1.138 121.582 122.820 -0.167 0.000 1.940 116 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 116 A C 2.282 179.895 177.584 0.048 0.000 1.176 116 A CA 1.970 53.988 52.037 -0.033 0.000 0.631 116 A CB -1.118 17.876 19.000 -0.011 0.000 0.814 116 A HN 0.501 nan 8.150 nan 0.000 0.446 117 F N 0.229 120.083 119.950 -0.160 0.000 2.113 117 F HA -0.219 4.308 4.527 0.000 0.000 0.297 117 F C 2.563 178.402 175.800 0.065 0.000 1.103 117 F CA 1.661 59.608 58.000 -0.088 0.000 1.248 117 F CB -0.600 38.141 39.000 -0.432 0.000 0.999 117 F HN 0.314 nan 8.300 nan 0.000 0.475 118 C N 0.297 119.688 119.300 0.152 0.000 2.388 118 C HA -0.264 4.196 4.460 -0.000 0.000 0.277 118 C C 2.750 177.922 174.990 0.304 0.000 1.210 118 C CA 1.519 60.663 59.018 0.209 0.000 1.743 118 C CB -1.613 26.268 27.740 0.234 0.000 2.047 118 C HN 0.530 nan 8.230 nan 0.000 0.458 119 H N 0.490 119.695 119.070 0.225 0.000 2.387 119 H HA -0.075 4.481 4.556 0.000 0.000 0.299 119 H C 2.477 177.919 175.328 0.189 0.000 1.099 119 H CA 1.770 57.997 56.048 0.298 0.000 1.315 119 H CB -0.908 28.994 29.762 0.232 0.000 1.380 119 H HN 0.389 nan 8.280 nan 0.000 0.513 120 S N -0.024 115.791 115.700 0.191 0.000 2.442 120 S HA -0.120 4.350 4.470 -0.000 0.000 0.236 120 S C 0.772 175.210 174.600 -0.270 0.000 1.007 120 S CA 0.916 59.098 58.200 -0.029 0.000 0.965 120 S CB -0.145 63.006 63.200 -0.083 0.000 0.773 120 S HN 0.594 nan 8.310 nan 0.000 0.504 121 H N 0.385 119.331 119.070 -0.206 0.000 2.486 121 H HA 0.289 4.845 4.556 0.000 0.000 0.284 121 H C 0.391 175.589 175.328 -0.216 0.000 1.103 121 H CA -0.187 55.717 56.048 -0.240 0.000 1.089 121 H CB 0.082 29.649 29.762 -0.324 0.000 1.603 121 H HN 0.243 nan 8.280 nan 0.000 0.557 122 R N -1.650 118.707 120.500 -0.239 0.000 3.525 122 R HA -0.144 4.196 4.340 -0.000 0.000 0.276 122 R C -1.619 174.407 176.300 -0.458 0.000 1.116 122 R CA 0.519 56.114 56.100 -0.842 0.000 0.745 122 R CB -3.284 26.472 30.300 -0.907 0.000 1.185 122 R HN 0.119 nan 8.270 nan 0.000 0.454 123 V N 1.210 121.224 119.914 0.166 0.000 2.448 123 V HA 0.504 4.624 4.120 -0.000 0.000 0.295 123 V C 0.540 177.009 176.094 0.625 0.000 1.025 123 V CA -0.858 61.660 62.300 0.362 0.000 0.859 123 V CB 1.835 33.842 31.823 0.306 0.000 0.988 123 V HN 0.303 nan 8.190 nan 0.000 0.431 124 L N 4.119 125.653 121.223 0.518 0.000 2.289 124 L HA 0.472 4.812 4.340 -0.000 0.000 0.285 124 L C 1.358 178.397 176.870 0.281 0.000 1.049 124 L CA -0.597 54.475 54.840 0.387 0.000 0.804 124 L CB 1.183 43.379 42.059 0.229 0.000 1.195 124 L HN 0.758 nan 8.230 nan 0.000 0.428 125 H N 4.685 123.846 119.070 0.152 0.000 2.294 125 H HA 0.022 4.578 4.556 0.000 0.000 0.306 125 H C 0.656 175.945 175.328 -0.064 0.000 1.065 125 H CA 1.456 57.451 56.048 -0.089 0.000 1.343 125 H CB 0.541 30.150 29.762 -0.256 0.000 1.396 125 H HN 0.619 nan 8.280 nan 0.000 0.506 126 R N -0.221 120.371 120.500 0.152 0.000 3.963 126 R HA -0.174 4.166 4.340 -0.000 0.000 0.394 126 R C -0.671 175.675 176.300 0.076 0.000 1.131 126 R CA 1.023 57.172 56.100 0.082 0.000 1.059 126 R CB -1.770 28.555 30.300 0.041 0.000 1.614 126 R HN 0.364 nan 8.270 nan 0.000 0.546 127 D N 0.131 120.675 120.400 0.239 0.000 3.279 127 D HA 0.207 4.847 4.640 -0.000 0.000 0.336 127 D C -0.584 175.798 176.300 0.137 0.000 1.512 127 D CA -0.216 53.873 54.000 0.149 0.000 0.754 127 D CB 0.376 41.193 40.800 0.028 0.000 1.278 127 D HN 0.110 nan 8.370 nan 0.000 0.553 128 L N 1.944 123.172 121.223 0.010 0.000 2.477 128 L HA 0.280 4.620 4.340 -0.000 0.000 0.272 128 L C 0.549 177.214 176.870 -0.340 0.000 1.157 128 L CA 0.519 55.201 54.840 -0.263 0.000 0.889 128 L CB 0.210 42.115 42.059 -0.257 0.000 1.158 128 L HN 0.104 nan 8.230 nan 0.000 0.473 129 K N 2.340 122.477 120.400 -0.438 0.000 2.597 129 K HA 0.426 4.746 4.320 -0.000 0.000 0.282 129 K C -2.825 173.528 176.600 -0.411 0.000 0.975 129 K CA -1.612 54.237 56.287 -0.731 0.000 0.867 129 K CB 1.547 33.677 32.500 -0.616 0.000 1.465 129 K HN -0.112 nan 8.250 nan 0.000 0.417 130 P HA -0.157 nan 4.420 nan 0.000 0.218 130 P C 0.716 177.949 177.300 -0.113 0.000 1.148 130 P CA 1.244 64.261 63.100 -0.138 0.000 0.822 130 P CB 0.186 31.876 31.700 -0.017 0.000 0.784 131 Q N -1.030 118.701 119.800 -0.115 0.000 2.226 131 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 131 Q C 1.208 177.137 176.000 -0.117 0.000 0.975 131 Q CA 1.189 56.935 55.803 -0.096 0.000 0.866 131 Q CB -0.702 27.984 28.738 -0.087 0.000 0.915 131 Q HN 0.259 nan 8.270 nan 0.000 0.440 132 N N -0.816 117.797 118.700 -0.145 0.000 2.230 132 N HA 0.161 4.901 4.740 -0.000 0.000 0.202 132 N C -0.870 174.539 175.510 -0.168 0.000 1.119 132 N CA 0.169 53.135 53.050 -0.140 0.000 0.851 132 N CB 0.721 39.136 38.487 -0.119 0.000 0.990 132 N HN 0.166 nan 8.380 nan 0.000 0.497 133 L N 1.435 122.551 121.223 -0.179 0.000 2.316 133 L HA 0.488 4.828 4.340 -0.000 0.000 0.280 133 L C -0.642 176.106 176.870 -0.203 0.000 1.006 133 L CA -0.430 54.290 54.840 -0.199 0.000 0.836 133 L CB 1.564 43.497 42.059 -0.210 0.000 1.221 133 L HN -0.239 nan 8.230 nan 0.000 0.418 134 L N 5.215 126.311 121.223 -0.211 0.000 2.329 134 L HA 0.652 4.992 4.340 -0.000 0.000 0.279 134 L C -0.188 176.530 176.870 -0.252 0.000 1.014 134 L CA -0.766 53.944 54.840 -0.216 0.000 0.814 134 L CB 2.177 44.111 42.059 -0.208 0.000 1.257 134 L HN 0.560 nan 8.230 nan 0.000 0.424 135 I N -0.198 120.222 120.570 -0.250 0.000 2.693 135 I HA 0.627 4.797 4.170 -0.000 0.000 0.303 135 I C -0.692 175.349 176.117 -0.128 0.000 1.025 135 I CA -0.680 60.462 61.300 -0.264 0.000 1.086 135 I CB 2.005 39.775 38.000 -0.383 0.000 1.268 135 I HN 0.611 nan 8.210 nan 0.000 0.440 136 N N 1.157 119.809 118.700 -0.079 0.000 2.741 136 N HA 0.340 5.080 4.740 -0.000 0.000 0.310 136 N C 0.545 175.970 175.510 -0.143 0.000 1.295 136 N CA -0.175 52.879 53.050 0.005 0.000 0.893 136 N CB 0.557 39.105 38.487 0.102 0.000 1.247 136 N HN 0.743 nan 8.380 nan 0.000 0.596 137 T N -3.898 110.465 114.554 -0.318 0.000 3.113 137 T HA 0.111 4.460 4.350 -0.000 0.000 0.256 137 T C 0.489 175.121 174.700 -0.113 0.000 1.131 137 T CA 0.585 62.532 62.100 -0.254 0.000 1.074 137 T CB -0.185 68.469 68.868 -0.355 0.000 0.944 137 T HN 0.457 nan 8.240 nan 0.000 0.516 138 E N 0.779 120.936 120.200 -0.072 0.000 2.474 138 E HA 0.262 4.612 4.350 -0.000 0.000 0.195 138 E C 1.587 178.186 176.600 -0.001 0.000 1.039 138 E CA 0.529 56.913 56.400 -0.027 0.000 0.881 138 E CB 0.374 30.066 29.700 -0.013 0.000 0.970 138 E HN 0.711 nan 8.360 nan 0.000 0.486 139 G N 0.957 109.767 108.800 0.016 0.000 2.179 139 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 139 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 139 G C 0.517 175.508 174.900 0.151 0.000 0.990 139 G CA 0.061 45.211 45.100 0.084 0.000 0.646 139 G HN 0.467 nan 8.290 nan 0.000 0.517 140 A N -0.223 122.629 122.820 0.054 0.000 2.351 140 A HA 0.808 5.128 4.320 -0.000 0.000 0.257 140 A C 0.072 177.594 177.584 -0.102 0.000 1.087 140 A CA 0.428 52.469 52.037 0.008 0.000 0.798 140 A CB 0.805 19.791 19.000 -0.023 0.000 1.033 140 A HN 1.432 nan 8.150 nan 0.000 0.488 141 I N 0.209 120.678 120.570 -0.168 0.000 2.686 141 I HA 0.555 4.725 4.170 -0.000 0.000 0.295 141 I C -1.023 174.984 176.117 -0.185 0.000 1.114 141 I CA -0.618 60.486 61.300 -0.326 0.000 1.038 141 I CB 1.872 39.474 38.000 -0.663 0.000 1.238 141 I HN 0.706 nan 8.210 nan 0.000 0.420 142 K N 7.347 127.643 120.400 -0.173 0.000 2.464 142 K HA 0.508 4.828 4.320 -0.000 0.000 0.253 142 K C -1.465 175.083 176.600 -0.087 0.000 0.933 142 K CA -0.833 55.397 56.287 -0.094 0.000 0.801 142 K CB 2.488 34.949 32.500 -0.064 0.000 1.271 142 K HN 0.500 nan 8.250 nan 0.000 0.430 143 L N 2.288 123.497 121.223 -0.024 0.000 2.455 143 L HA 0.346 4.686 4.340 -0.000 0.000 0.272 143 L C 0.306 177.285 176.870 0.182 0.000 1.174 143 L CA -0.018 54.821 54.840 -0.001 0.000 0.869 143 L CB 0.486 42.577 42.059 0.054 0.000 1.130 143 L HN 0.768 nan 8.230 nan 0.000 0.474 144 A N 2.081 124.951 122.820 0.084 0.000 2.483 144 A HA 0.544 4.864 4.320 -0.000 0.000 0.286 144 A C -0.463 177.217 177.584 0.161 0.000 1.207 144 A CA -0.459 51.656 52.037 0.129 0.000 0.764 144 A CB 1.145 20.096 19.000 -0.082 0.000 1.341 144 A HN 0.724 nan 8.150 nan 0.000 0.428 145 D N -1.423 119.032 120.400 0.093 0.000 3.278 145 D HA -0.153 4.487 4.640 -0.000 0.000 0.233 145 D C -0.637 175.665 176.300 0.005 0.000 1.149 145 D CA 0.641 54.669 54.000 0.046 0.000 0.957 145 D CB -1.053 39.723 40.800 -0.040 0.000 0.913 145 D HN 0.418 nan 8.370 nan 0.000 0.409 146 F N 0.111 120.054 119.950 -0.011 0.000 2.693 146 F HA 0.296 4.823 4.527 -0.000 0.000 0.303 146 F C 2.311 178.099 175.800 -0.021 0.000 1.143 146 F CA 0.388 58.337 58.000 -0.086 0.000 1.389 146 F CB 0.309 39.331 39.000 0.036 0.000 1.060 146 F HN 0.361 nan 8.300 nan 0.000 0.535 147 G N -0.435 108.462 108.800 0.161 0.000 2.470 147 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.220 147 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.220 147 G C 1.396 176.339 174.900 0.072 0.000 1.121 147 G CA 0.547 45.797 45.100 0.249 0.000 0.766 147 G HN 0.346 nan 8.290 nan 0.000 0.553 148 L N 0.452 121.648 121.223 -0.044 0.000 2.728 148 L HA 0.589 4.929 4.340 -0.000 0.000 0.238 148 L C 1.501 178.326 176.870 -0.076 0.000 1.143 148 L CA -0.094 54.710 54.840 -0.061 0.000 0.937 148 L CB 0.229 42.237 42.059 -0.086 0.000 1.225 148 L HN 0.185 nan 8.230 nan 0.000 0.507 149 A N 0.497 123.270 122.820 -0.078 0.000 2.313 149 A HA 0.715 5.035 4.320 -0.000 0.000 0.261 149 A C 0.097 177.713 177.584 0.053 0.000 1.090 149 A CA -0.251 51.777 52.037 -0.015 0.000 0.807 149 A CB 0.407 19.476 19.000 0.114 0.000 1.055 149 A HN 0.423 nan 8.150 nan 0.000 0.492 150 R N -0.893 119.654 120.500 0.079 0.000 2.692 150 R HA 0.665 5.005 4.340 -0.000 0.000 0.269 150 R C -0.818 175.514 176.300 0.054 0.000 1.030 150 R CA -0.080 56.039 56.100 0.030 0.000 0.882 150 R CB 1.112 31.377 30.300 -0.058 0.000 1.250 150 R HN 1.126 nan 8.270 nan 0.000 0.465 151 A N 2.413 125.230 122.820 -0.005 0.000 2.409 151 A HA 0.542 4.862 4.320 -0.000 0.000 0.262 151 A C -0.453 177.080 177.584 -0.086 0.000 1.113 151 A CA -0.489 51.522 52.037 -0.045 0.000 0.790 151 A CB -0.312 18.651 19.000 -0.061 0.000 1.046 151 A HN 0.596 nan 8.150 nan 0.000 0.496 152 F N 1.189 121.072 119.950 -0.112 0.000 2.572 152 F HA 0.891 5.418 4.527 -0.000 0.000 0.342 152 F C 0.438 176.257 175.800 0.033 0.000 1.064 152 F CA -0.752 57.181 58.000 -0.112 0.000 1.008 152 F CB 1.033 39.994 39.000 -0.064 0.000 1.303 152 F HN 0.659 nan 8.300 nan 0.000 0.492 153 G N -0.134 108.886 108.800 0.366 0.000 2.568 153 G HA2 0.592 4.552 3.960 -0.000 0.000 0.313 153 G HA3 0.592 4.552 3.960 -0.000 0.000 0.313 153 G C -2.032 173.013 174.900 0.242 0.000 1.227 153 G CA -1.084 44.124 45.100 0.180 0.000 0.979 153 G HN 0.663 nan 8.290 nan 0.000 0.486 154 V N 2.815 122.794 119.914 0.108 0.000 2.350 154 V HA 0.396 4.516 4.120 -0.000 0.000 0.285 154 V C -1.349 174.765 176.094 0.033 0.000 1.014 154 V CA -0.982 61.376 62.300 0.096 0.000 0.831 154 V CB 1.055 32.916 31.823 0.063 0.000 1.000 154 V HN 0.810 nan 8.190 nan 0.000 0.433 155 P HA 0.386 nan 4.420 nan 0.000 0.274 155 P C -0.250 177.039 177.300 -0.018 0.000 1.256 155 P CA -0.277 62.808 63.100 -0.025 0.000 0.795 155 P CB 1.035 32.663 31.700 -0.120 0.000 1.038 156 V N -0.765 119.125 119.914 -0.041 0.000 2.963 156 V HA 0.264 4.384 4.120 -0.000 0.000 0.306 156 V C 0.758 176.691 176.094 -0.269 0.000 1.077 156 V CA -0.436 61.845 62.300 -0.032 0.000 1.124 156 V CB -0.196 31.600 31.823 -0.046 0.000 0.987 156 V HN 0.832 nan 8.190 nan 0.000 0.487 157 R N 2.063 122.379 120.500 -0.305 0.000 2.843 157 R HA 0.601 4.941 4.340 -0.000 0.000 0.232 157 R C -0.190 175.772 176.300 -0.564 0.000 1.305 157 R CA -0.689 55.269 56.100 -0.237 0.000 1.096 157 R CB 0.170 30.421 30.300 -0.081 0.000 1.455 157 R HN 0.612 nan 8.270 nan 0.000 0.520 158 T N 1.457 115.852 114.554 -0.265 0.000 2.853 158 T HA 0.174 4.524 4.350 -0.000 0.000 0.298 158 T C -0.846 173.584 174.700 -0.449 0.000 0.978 158 T CA 0.347 62.220 62.100 -0.379 0.000 1.152 158 T CB -0.141 68.596 68.868 -0.218 0.000 0.914 158 T HN 0.257 nan 8.240 nan 0.000 0.539 162 E N 2.320 122.469 120.200 -0.084 0.000 1.972 162 E HA 0.403 4.753 4.350 -0.000 0.000 0.292 162 E C -0.458 176.079 176.600 -0.106 0.000 1.193 162 E CA 0.150 56.451 56.400 -0.165 0.000 1.228 162 E CB 0.663 30.341 29.700 -0.037 0.000 1.167 162 E HN 0.375 nan 8.360 nan 0.000 0.479 163 V N -2.060 117.754 119.914 -0.167 0.000 3.040 163 V HA 0.720 4.840 4.120 -0.000 0.000 0.312 163 V C -0.201 175.822 176.094 -0.118 0.000 1.115 163 V CA -1.455 60.780 62.300 -0.108 0.000 0.998 163 V CB 1.928 33.700 31.823 -0.085 0.000 1.042 163 V HN 0.130 nan 8.190 nan 0.000 0.433 164 V N 0.027 119.911 119.914 -0.050 0.000 3.511 164 V HA -0.162 3.958 4.120 -0.000 0.000 0.502 164 V C 0.476 176.592 176.094 0.037 0.000 0.682 164 V CA 0.802 63.111 62.300 0.015 0.000 2.051 164 V CB -1.730 30.113 31.823 0.032 0.000 2.482 164 V HN 1.376 nan 8.190 nan 0.000 0.508 165 T N 6.128 120.733 114.554 0.084 0.000 2.934 165 T HA 0.166 4.516 4.350 -0.000 0.000 0.306 165 T C 1.100 175.878 174.700 0.130 0.000 1.042 165 T CA 0.510 62.658 62.100 0.080 0.000 1.145 165 T CB 0.750 69.686 68.868 0.113 0.000 0.982 165 T HN 0.867 nan 8.240 nan 0.000 0.544 166 L N 3.764 125.012 121.223 0.042 0.000 1.997 166 L HA -0.119 4.221 4.340 -0.000 0.000 0.216 166 L C 1.871 178.871 176.870 0.216 0.000 1.074 166 L CA 1.991 56.886 54.840 0.092 0.000 0.763 166 L CB -0.737 41.365 42.059 0.073 0.000 0.890 166 L HN 0.767 nan 8.230 nan 0.000 0.434 167 W N -0.981 120.264 121.300 -0.092 0.000 2.364 167 W HA -0.195 4.465 4.660 -0.000 0.000 0.281 167 W C 2.066 178.352 176.519 -0.387 0.000 1.219 167 W CA 0.930 58.084 57.345 -0.318 0.000 1.220 167 W CB -1.241 27.845 29.460 -0.624 0.000 1.127 167 W HN 0.312 nan 8.180 nan 0.000 0.556 168 Y N -1.032 119.501 120.300 0.388 0.000 2.507 168 Y HA 0.253 4.803 4.550 -0.000 0.000 0.254 168 Y C 1.282 177.425 175.900 0.404 0.000 1.171 168 Y CA -0.613 57.705 58.100 0.364 0.000 1.238 168 Y CB -0.393 38.205 38.460 0.230 0.000 1.148 168 Y HN -0.315 nan 8.280 nan 0.000 0.525 169 R N 1.828 122.529 120.500 0.336 0.000 2.340 169 R HA 0.570 4.910 4.340 -0.000 0.000 0.300 169 R C 0.055 176.282 176.300 -0.121 0.000 1.069 169 R CA -0.255 55.917 56.100 0.121 0.000 0.984 169 R CB 0.510 30.823 30.300 0.021 0.000 1.003 169 R HN 0.200 nan 8.270 nan 0.000 0.459 170 A N 6.159 128.777 122.820 -0.337 0.000 2.407 170 A HA 0.242 4.562 4.320 -0.000 0.000 0.248 170 A C -1.593 175.615 177.584 -0.627 0.000 1.082 170 A CA -1.378 50.109 52.037 -0.916 0.000 0.785 170 A CB 0.205 18.932 19.000 -0.455 0.000 1.020 170 A HN 0.738 nan 8.150 nan 0.000 0.489 171 P HA -0.221 nan 4.420 nan 0.000 0.218 171 P C 1.097 178.490 177.300 0.154 0.000 1.148 171 P CA 1.645 64.639 63.100 -0.176 0.000 0.822 171 P CB 0.032 31.765 31.700 0.055 0.000 0.784 172 E N 0.657 120.974 120.200 0.195 0.000 2.153 172 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 172 E C 2.090 178.812 176.600 0.204 0.000 0.988 172 E CA 1.053 57.661 56.400 0.347 0.000 0.811 172 E CB -1.210 28.717 29.700 0.379 0.000 0.746 172 E HN 0.298 nan 8.360 nan 0.000 0.466 173 I N 1.120 121.735 120.570 0.076 0.000 2.163 173 I HA -0.237 3.933 4.170 -0.000 0.000 0.240 173 I C 2.790 178.993 176.117 0.145 0.000 1.081 173 I CA 0.828 62.173 61.300 0.074 0.000 1.353 173 I CB -0.369 37.550 38.000 -0.134 0.000 1.054 173 I HN -0.012 nan 8.210 nan 0.000 0.407 174 L N 0.371 121.622 121.223 0.047 0.000 2.081 174 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 174 L C 2.206 179.147 176.870 0.119 0.000 1.080 174 L CA 1.453 56.325 54.840 0.053 0.000 0.754 174 L CB -0.445 41.585 42.059 -0.048 0.000 0.893 174 L HN 0.303 nan 8.230 nan 0.000 0.433 175 L N -0.616 120.699 121.223 0.153 0.000 2.591 175 L HA 0.162 4.502 4.340 -0.000 0.000 0.228 175 L C 1.288 178.223 176.870 0.108 0.000 1.133 175 L CA 0.409 55.347 54.840 0.163 0.000 0.880 175 L CB -0.284 41.882 42.059 0.179 0.000 1.033 175 L HN 0.463 nan 8.230 nan 0.000 0.450 176 G N -0.271 108.599 108.800 0.117 0.000 2.149 176 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.235 176 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.235 176 G C 0.329 175.242 174.900 0.023 0.000 1.018 176 G CA 0.049 45.161 45.100 0.020 0.000 0.728 176 G HN 0.355 nan 8.290 nan 0.000 0.508 177 C N 0.563 119.925 119.300 0.103 0.000 2.611 177 C HA 0.435 4.895 4.460 -0.000 0.000 0.416 177 C C 2.297 177.313 174.990 0.043 0.000 1.366 177 C CA 0.877 59.947 59.018 0.086 0.000 1.761 177 C CB 0.303 28.157 27.740 0.191 0.000 2.619 177 C HN 0.743 nan 8.230 nan 0.000 0.606 178 K N 3.134 123.454 120.400 -0.133 0.000 2.365 178 K HA 0.014 4.334 4.320 -0.000 0.000 0.197 178 K C -0.676 175.669 176.600 -0.425 0.000 1.042 178 K CA 0.964 57.057 56.287 -0.324 0.000 0.987 178 K CB 0.021 32.216 32.500 -0.507 0.000 0.779 178 K HN 0.728 nan 8.250 nan 0.000 0.484 179 Y N 0.858 121.137 120.300 -0.034 0.000 2.350 179 Y HA 0.321 4.871 4.550 -0.000 0.000 0.338 179 Y C -0.743 175.177 175.900 0.032 0.000 0.961 179 Y CA -1.662 56.369 58.100 -0.115 0.000 1.100 179 Y CB 1.249 39.655 38.460 -0.091 0.000 1.179 179 Y HN 0.058 nan 8.280 nan 0.000 0.454 180 Y N -0.404 119.997 120.300 0.169 0.000 2.576 180 Y HA 0.911 5.461 4.550 0.000 0.000 0.346 180 Y C -0.285 175.662 175.900 0.077 0.000 1.018 180 Y CA -1.309 56.867 58.100 0.126 0.000 1.050 180 Y CB 1.579 40.113 38.460 0.123 0.000 1.280 180 Y HN 0.515 nan 8.280 nan 0.000 0.474 181 S N -1.069 114.774 115.700 0.237 0.000 3.939 181 S HA 0.243 4.713 4.470 -0.000 0.000 0.302 181 S C 0.912 175.437 174.600 -0.125 0.000 1.108 181 S CA -0.078 58.098 58.200 -0.040 0.000 1.225 181 S CB 0.369 63.452 63.200 -0.194 0.000 1.467 181 S HN 1.075 nan 8.310 nan 0.000 0.735 182 T N -0.085 114.226 114.554 -0.405 0.000 2.778 182 T HA -0.060 4.290 4.350 -0.000 0.000 0.269 182 T C 1.969 176.593 174.700 -0.128 0.000 1.050 182 T CA 1.659 63.439 62.100 -0.534 0.000 1.137 182 T CB -1.228 67.188 68.868 -0.753 0.000 0.860 182 T HN 1.040 nan 8.240 nan 0.000 0.468 183 A N 1.875 124.687 122.820 -0.014 0.000 2.024 183 A HA 0.044 4.364 4.320 -0.000 0.000 0.220 183 A C 2.729 180.411 177.584 0.163 0.000 1.164 183 A CA 1.778 53.873 52.037 0.096 0.000 0.643 183 A CB -1.170 17.883 19.000 0.088 0.000 0.806 183 A HN 0.881 nan 8.150 nan 0.000 0.451 184 V N -1.815 118.178 119.914 0.131 0.000 2.343 184 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 184 V C 1.770 177.996 176.094 0.220 0.000 1.051 184 V CA 2.557 64.940 62.300 0.138 0.000 1.036 184 V CB -0.830 30.994 31.823 0.001 0.000 0.654 184 V HN 0.407 nan 8.190 nan 0.000 0.451 185 D N 0.411 120.945 120.400 0.222 0.000 2.144 185 D HA -0.035 4.604 4.640 -0.000 0.000 0.200 185 D C 2.261 178.696 176.300 0.225 0.000 0.978 185 D CA 1.466 55.611 54.000 0.241 0.000 0.833 185 D CB -0.137 40.872 40.800 0.348 0.000 0.961 185 D HN 0.420 nan 8.370 nan 0.000 0.470 186 I N 0.490 121.211 120.570 0.252 0.000 2.208 186 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 186 I C 2.415 178.661 176.117 0.215 0.000 1.097 186 I CA 0.840 62.264 61.300 0.206 0.000 1.363 186 I CB -0.958 37.160 38.000 0.197 0.000 1.051 186 I HN 0.298 nan 8.210 nan 0.000 0.413 187 W N 2.203 123.568 121.300 0.108 0.000 2.317 187 W HA -0.264 4.396 4.660 0.000 0.000 0.318 187 W C 2.636 179.251 176.519 0.161 0.000 1.227 187 W CA 2.107 59.523 57.345 0.119 0.000 1.269 187 W CB -0.315 29.204 29.460 0.099 0.000 1.155 187 W HN 0.117 nan 8.180 nan 0.000 0.484 188 S N 1.336 117.262 115.700 0.376 0.000 2.359 188 S HA -0.220 4.250 4.470 -0.000 0.000 0.224 188 S C 1.964 176.652 174.600 0.147 0.000 1.035 188 S CA 1.631 60.013 58.200 0.304 0.000 1.018 188 S CB -0.891 62.455 63.200 0.243 0.000 0.876 188 S HN 0.269 nan 8.310 nan 0.000 0.448 189 L N 0.939 122.217 121.223 0.092 0.000 2.131 189 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 189 L C 2.711 179.629 176.870 0.080 0.000 1.092 189 L CA 1.256 56.130 54.840 0.057 0.000 0.759 189 L CB -1.228 40.854 42.059 0.039 0.000 0.903 189 L HN 0.457 nan 8.230 nan 0.000 0.435 190 G N -0.727 108.089 108.800 0.027 0.000 2.421 190 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 190 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 190 G C 1.644 176.489 174.900 -0.090 0.000 1.171 190 G CA 0.898 45.985 45.100 -0.022 0.000 0.775 190 G HN 0.405 nan 8.290 nan 0.000 0.543 191 C N 0.377 119.588 119.300 -0.148 0.000 2.413 191 C HA -0.021 4.439 4.460 -0.000 0.000 0.276 191 C C 2.842 177.875 174.990 0.072 0.000 1.248 191 C CA 0.609 59.577 59.018 -0.084 0.000 1.742 191 C CB -1.038 26.760 27.740 0.096 0.000 2.017 191 C HN 0.472 nan 8.230 nan 0.000 0.481 192 I N -0.074 120.593 120.570 0.161 0.000 2.252 192 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 192 I C 2.428 178.658 176.117 0.189 0.000 1.102 192 I CA 1.265 62.661 61.300 0.159 0.000 1.385 192 I CB -0.562 37.480 38.000 0.070 0.000 1.064 192 I HN 0.222 nan 8.210 nan 0.000 0.414 193 F N 2.263 122.209 119.950 -0.007 0.000 2.065 193 F HA -0.312 4.215 4.527 -0.000 0.000 0.298 193 F C 2.456 178.219 175.800 -0.061 0.000 1.112 193 F CA 1.512 59.502 58.000 -0.017 0.000 1.212 193 F CB -0.956 38.010 39.000 -0.057 0.000 0.975 193 F HN 0.063 nan 8.300 nan 0.000 0.476 194 A N -0.258 122.465 122.820 -0.162 0.000 1.902 194 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 194 A C 2.289 179.764 177.584 -0.181 0.000 1.181 194 A CA 1.715 53.552 52.037 -0.334 0.000 0.623 194 A CB -1.032 17.715 19.000 -0.421 0.000 0.818 194 A HN 0.573 nan 8.150 nan 0.000 0.443 195 E N -0.707 119.452 120.200 -0.069 0.000 2.106 195 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 195 E C 2.020 178.648 176.600 0.047 0.000 0.984 195 E CA 1.121 57.517 56.400 -0.007 0.000 0.806 195 E CB -0.179 29.575 29.700 0.091 0.000 0.750 195 E HN 0.658 nan 8.360 nan 0.000 0.458 196 M N -0.089 119.579 119.600 0.113 0.000 2.213 196 M HA -0.148 4.332 4.480 -0.000 0.000 0.263 196 M C 2.163 178.527 176.300 0.106 0.000 1.062 196 M CA 0.908 56.306 55.300 0.163 0.000 1.105 196 M CB 0.127 32.885 32.600 0.262 0.000 1.385 196 M HN 0.096 nan 8.290 nan 0.000 0.417 197 V N -0.259 119.682 119.914 0.046 0.000 2.407 197 V HA -0.175 3.945 4.120 -0.000 0.000 0.245 197 V C 2.479 178.543 176.094 -0.050 0.000 1.041 197 V CA 2.216 64.508 62.300 -0.013 0.000 1.040 197 V CB -0.995 30.762 31.823 -0.110 0.000 0.671 197 V HN 0.604 nan 8.190 nan 0.000 0.455 198 T N -3.493 111.011 114.554 -0.083 0.000 3.037 198 T HA 0.081 4.431 4.350 -0.000 0.000 0.251 198 T C 1.236 175.899 174.700 -0.062 0.000 1.079 198 T CA 0.282 62.325 62.100 -0.095 0.000 1.067 198 T CB -0.083 68.696 68.868 -0.148 0.000 0.948 198 T HN 0.335 nan 8.240 nan 0.000 0.496 199 R N 0.906 121.388 120.500 -0.031 0.000 3.875 199 R HA -0.151 4.189 4.340 -0.000 0.000 0.321 199 R C -0.222 176.069 176.300 -0.016 0.000 1.196 199 R CA 1.127 57.225 56.100 -0.004 0.000 0.868 199 R CB -1.329 28.967 30.300 -0.006 0.000 1.333 199 R HN 0.817 nan 8.270 nan 0.000 0.522 200 R N -1.218 119.249 120.500 -0.054 0.000 2.771 200 R HA 0.750 5.090 4.340 -0.000 0.000 0.274 200 R C -0.784 175.437 176.300 -0.133 0.000 0.987 200 R CA -0.385 55.667 56.100 -0.080 0.000 0.908 200 R CB 1.543 31.774 30.300 -0.116 0.000 1.213 200 R HN 0.041 nan 8.270 nan 0.000 0.468 201 A N 2.108 124.821 122.820 -0.178 0.000 2.462 201 A HA 0.126 4.446 4.320 -0.000 0.000 0.243 201 A C 0.854 178.184 177.584 -0.424 0.000 1.076 201 A CA -0.590 51.285 52.037 -0.271 0.000 0.773 201 A CB 0.334 19.048 19.000 -0.478 0.000 1.010 201 A HN 0.771 nan 8.150 nan 0.000 0.493 202 L N 1.747 122.677 121.223 -0.488 0.000 2.056 202 L HA 0.138 4.478 4.340 -0.000 0.000 0.207 202 L C 0.067 176.422 176.870 -0.858 0.000 1.078 202 L CA 1.871 56.252 54.840 -0.765 0.000 0.749 202 L CB -0.343 41.108 42.059 -1.012 0.000 0.901 202 L HN 0.589 nan 8.230 nan 0.000 0.433 203 F N 1.103 120.836 119.950 -0.363 0.000 2.660 203 F HA 0.407 4.934 4.527 0.000 0.000 0.352 203 F C -2.157 173.273 175.800 -0.616 0.000 1.257 203 F CA -2.829 54.959 58.000 -0.353 0.000 1.200 203 F CB 0.263 39.165 39.000 -0.163 0.000 1.473 203 F HN 0.012 nan 8.300 nan 0.000 0.561 204 P HA 0.188 nan 4.420 nan 0.000 0.225 204 P C 0.556 177.482 177.300 -0.623 0.000 1.830 204 P CA 0.265 62.456 63.100 -1.515 0.000 1.051 204 P CB 0.549 31.372 31.700 -1.461 0.000 1.929 205 G N 1.696 110.353 108.800 -0.238 0.000 2.537 205 G HA2 0.238 4.198 3.960 -0.000 0.000 0.273 205 G HA3 0.238 4.198 3.960 -0.000 0.000 0.273 205 G C 0.040 175.058 174.900 0.196 0.000 1.189 205 G CA -0.543 44.558 45.100 0.001 0.000 0.881 205 G HN 0.254 nan 8.290 nan 0.000 0.535 206 D N -2.006 118.460 120.400 0.109 0.000 2.469 206 D HA 0.264 4.904 4.640 -0.000 0.000 0.215 206 D C 0.616 176.947 176.300 0.053 0.000 1.154 206 D CA 0.168 54.239 54.000 0.118 0.000 0.832 206 D CB 0.716 41.575 40.800 0.099 0.000 1.008 206 D HN 0.495 nan 8.370 nan 0.000 0.506 207 S N -1.234 114.476 115.700 0.017 0.000 2.588 207 S HA 0.264 4.734 4.470 -0.000 0.000 0.269 207 S C 0.254 174.819 174.600 -0.059 0.000 1.157 207 S CA -0.901 57.287 58.200 -0.021 0.000 0.824 207 S CB 1.629 64.806 63.200 -0.038 0.000 1.126 207 S HN -0.108 nan 8.310 nan 0.000 0.464 208 E N -0.065 120.093 120.200 -0.069 0.000 2.077 208 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 208 E C 1.549 178.024 176.600 -0.210 0.000 0.989 208 E CA 1.318 57.659 56.400 -0.098 0.000 0.800 208 E CB -0.236 29.433 29.700 -0.052 0.000 0.746 208 E HN 0.568 nan 8.360 nan 0.000 0.452 209 I N 1.700 122.113 120.570 -0.261 0.000 2.252 209 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 209 I C 1.955 177.685 176.117 -0.644 0.000 1.102 209 I CA 1.388 62.371 61.300 -0.528 0.000 1.385 209 I CB -0.167 37.531 38.000 -0.503 0.000 1.064 209 I HN -0.010 nan 8.210 nan 0.000 0.414 210 D N -0.173 120.021 120.400 -0.342 0.000 2.106 210 D HA -0.308 4.332 4.640 -0.000 0.000 0.191 210 D C 2.142 178.318 176.300 -0.205 0.000 0.997 210 D CA 1.713 55.593 54.000 -0.200 0.000 0.834 210 D CB -0.216 40.534 40.800 -0.085 0.000 0.956 210 D HN 0.364 nan 8.370 nan 0.000 0.448 211 Q N -0.096 119.588 119.800 -0.193 0.000 2.061 211 Q HA -0.072 4.268 4.340 -0.000 0.000 0.204 211 Q C 2.415 178.218 176.000 -0.329 0.000 0.984 211 Q CA 1.385 57.079 55.803 -0.180 0.000 0.846 211 Q CB -0.568 28.110 28.738 -0.099 0.000 0.902 211 Q HN 0.436 nan 8.270 nan 0.000 0.421 212 L N -0.792 120.155 121.223 -0.460 0.000 2.046 212 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 212 L C 2.013 178.358 176.870 -0.874 0.000 1.077 212 L CA 0.793 55.184 54.840 -0.749 0.000 0.747 212 L CB -0.370 41.155 42.059 -0.890 0.000 0.896 212 L HN 0.270 nan 8.230 nan 0.000 0.432 213 F N 0.128 119.680 119.950 -0.664 0.000 2.206 213 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 213 F C 2.657 178.151 175.800 -0.511 0.000 1.090 213 F CA 0.882 58.594 58.000 -0.480 0.000 1.323 213 F CB -0.895 38.001 39.000 -0.173 0.000 1.028 213 F HN -0.003 nan 8.300 nan 0.000 0.492 214 R N 0.167 120.540 120.500 -0.211 0.000 2.081 214 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 214 R C 2.264 178.422 176.300 -0.237 0.000 1.131 214 R CA 1.551 57.536 56.100 -0.190 0.000 0.960 214 R CB -0.561 29.690 30.300 -0.082 0.000 0.856 214 R HN 0.259 nan 8.270 nan 0.000 0.436 215 I N 0.020 120.296 120.570 -0.490 0.000 2.179 215 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 215 I C 1.867 178.020 176.117 0.060 0.000 1.088 215 I CA 1.126 62.065 61.300 -0.601 0.000 1.357 215 I CB -0.290 37.391 38.000 -0.531 0.000 1.051 215 I HN 0.035 nan 8.210 nan 0.000 0.409 216 F N 1.259 121.206 119.950 -0.005 0.000 2.126 216 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 216 F C 2.654 178.441 175.800 -0.022 0.000 1.096 216 F CA 1.302 59.386 58.000 0.141 0.000 1.255 216 F CB -1.224 37.949 39.000 0.287 0.000 0.997 216 F HN 0.022 nan 8.300 nan 0.000 0.479 217 R N -0.773 119.573 120.500 -0.256 0.000 2.189 217 R HA -0.078 4.262 4.340 -0.000 0.000 0.223 217 R C 1.908 178.124 176.300 -0.140 0.000 1.092 217 R CA 1.549 57.333 56.100 -0.527 0.000 0.989 217 R CB -0.422 29.384 30.300 -0.824 0.000 0.876 217 R HN 0.254 nan 8.270 nan 0.000 0.457 218 T N 0.335 114.900 114.554 0.017 0.000 2.953 218 T HA 0.109 4.459 4.350 -0.000 0.000 0.247 218 T C 1.540 176.337 174.700 0.162 0.000 1.029 218 T CA 0.612 62.768 62.100 0.093 0.000 1.144 218 T CB 0.231 69.254 68.868 0.258 0.000 0.870 218 T HN 0.104 nan 8.240 nan 0.000 0.446 219 L N 0.470 121.847 121.223 0.256 0.000 2.693 219 L HA 0.441 4.781 4.340 -0.000 0.000 0.235 219 L C 1.036 178.141 176.870 0.392 0.000 1.127 219 L CA -0.360 54.671 54.840 0.318 0.000 0.914 219 L CB -0.152 42.039 42.059 0.220 0.000 1.193 219 L HN 0.404 nan 8.230 nan 0.000 0.502 220 G N 0.441 109.453 108.800 0.354 0.000 2.721 220 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.686 220 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.686 220 G C -0.263 174.791 174.900 0.257 0.000 1.236 220 G CA -0.806 44.477 45.100 0.305 0.000 0.786 220 G HN -0.045 nan 8.290 nan 0.000 0.616 221 T N 4.694 119.295 114.554 0.078 0.000 2.817 221 T HA 0.468 4.818 4.350 -0.000 0.000 0.295 221 T C -1.392 173.092 174.700 -0.360 0.000 0.958 221 T CA 0.127 61.991 62.100 -0.392 0.000 1.157 221 T CB 1.084 69.757 68.868 -0.325 0.000 0.898 221 T HN 0.641 nan 8.240 nan 0.000 0.536 222 P HA 0.243 nan 4.420 nan 0.000 0.271 222 P C -0.782 176.403 177.300 -0.191 0.000 1.216 222 P CA -0.400 62.441 63.100 -0.431 0.000 0.776 222 P CB 0.747 32.061 31.700 -0.643 0.000 0.881 223 D N 0.703 121.047 120.400 -0.094 0.000 2.621 223 D HA 0.158 4.798 4.640 -0.000 0.000 0.255 223 D C 0.870 177.135 176.300 -0.059 0.000 1.122 223 D CA -0.655 53.298 54.000 -0.077 0.000 1.096 223 D CB 0.380 41.156 40.800 -0.041 0.000 1.282 223 D HN 0.137 nan 8.370 nan 0.000 0.619 224 E N -0.465 119.686 120.200 -0.081 0.000 2.265 224 E HA -0.062 4.288 4.350 -0.000 0.000 0.196 224 E C 1.990 178.602 176.600 0.019 0.000 0.996 224 E CA 0.551 56.918 56.400 -0.056 0.000 0.832 224 E CB -0.127 29.526 29.700 -0.079 0.000 0.756 224 E HN 0.343 nan 8.360 nan 0.000 0.491 225 V N 0.768 120.697 119.914 0.025 0.000 2.244 225 V HA -0.179 3.941 4.120 -0.000 0.000 0.244 225 V C 2.436 178.586 176.094 0.092 0.000 1.042 225 V CA 1.596 63.926 62.300 0.051 0.000 1.006 225 V CB -0.608 31.237 31.823 0.036 0.000 0.641 225 V HN 0.131 nan 8.190 nan 0.000 0.446 226 V N -1.615 118.359 119.914 0.100 0.000 2.548 226 V HA -0.075 4.045 4.120 -0.000 0.000 0.249 226 V C 0.528 176.773 176.094 0.251 0.000 1.055 226 V CA 1.194 63.577 62.300 0.139 0.000 1.065 226 V CB 0.249 32.142 31.823 0.117 0.000 0.681 226 V HN 0.741 nan 8.190 nan 0.000 0.462 227 W N 2.170 123.474 121.300 0.006 0.000 2.330 227 W HA 0.490 5.150 4.660 0.000 0.000 0.286 227 W C -3.161 173.355 176.519 -0.006 0.000 1.019 227 W CA -3.350 54.013 57.345 0.030 0.000 1.485 227 W CB 0.516 29.974 29.460 -0.002 0.000 1.457 227 W HN 0.117 nan 8.180 nan 0.000 0.359 228 P HA 0.241 nan 4.420 nan 0.000 0.264 228 P C 0.881 178.200 177.300 0.032 0.000 1.193 228 P CA 2.439 65.607 63.100 0.113 0.000 0.763 228 P CB 0.843 32.616 31.700 0.121 0.000 0.810 229 G N 1.527 110.255 108.800 -0.120 0.000 2.213 229 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.236 229 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.236 229 G C 0.929 175.562 174.900 -0.445 0.000 0.991 229 G CA 0.250 45.224 45.100 -0.210 0.000 0.629 229 G HN 0.396 nan 8.290 nan 0.000 0.517 230 V N 0.290 119.792 119.914 -0.687 0.000 2.332 230 V HA -0.119 4.001 4.120 -0.000 0.000 0.248 230 V C 2.994 178.581 176.094 -0.844 0.000 1.055 230 V CA 3.158 64.891 62.300 -0.945 0.000 1.038 230 V CB -1.861 29.446 31.823 -0.859 0.000 0.651 230 V HN 1.108 nan 8.190 nan 0.000 0.450 231 T N -2.758 111.254 114.554 -0.903 0.000 3.113 231 T HA -0.011 4.339 4.350 -0.000 0.000 0.263 231 T C 1.485 175.819 174.700 -0.610 0.000 1.143 231 T CA 1.313 62.648 62.100 -1.276 0.000 1.090 231 T CB -0.267 68.108 68.868 -0.822 0.000 0.922 231 T HN 0.462 nan 8.240 nan 0.000 0.521 232 S N 0.368 115.829 115.700 -0.398 0.000 2.559 232 S HA 0.437 4.907 4.470 -0.000 0.000 0.226 232 S C 0.465 174.973 174.600 -0.153 0.000 1.000 232 S CA -0.502 57.573 58.200 -0.208 0.000 0.948 232 S CB -0.132 62.968 63.200 -0.167 0.000 0.870 232 S HN 0.509 nan 8.310 nan 0.000 0.497 233 M N 2.085 121.578 119.600 -0.179 0.000 2.238 233 M HA 0.175 4.655 4.480 -0.000 0.000 0.347 233 M C -1.693 174.593 176.300 -0.022 0.000 1.173 233 M CA -1.846 53.391 55.300 -0.104 0.000 1.147 233 M CB 0.178 32.692 32.600 -0.143 0.000 1.547 233 M HN -0.141 nan 8.290 nan 0.000 0.455 234 P HA -0.184 nan 4.420 nan 0.000 0.217 234 P C 0.109 177.404 177.300 -0.008 0.000 1.151 234 P CA 1.426 64.506 63.100 -0.032 0.000 0.849 234 P CB 0.180 31.845 31.700 -0.058 0.000 0.787 235 D N -3.611 116.809 120.400 0.033 0.000 2.440 235 D HA 0.050 4.690 4.640 -0.000 0.000 0.216 235 D C 0.091 176.449 176.300 0.095 0.000 1.150 235 D CA -0.355 53.677 54.000 0.054 0.000 0.832 235 D CB -0.371 40.473 40.800 0.074 0.000 0.992 235 D HN 0.202 nan 8.370 nan 0.000 0.502 236 Y N 2.370 122.647 120.300 -0.039 0.000 2.511 236 Y HA 0.100 4.650 4.550 -0.000 0.000 0.332 236 Y C -0.003 175.634 175.900 -0.438 0.000 1.177 236 Y CA 0.159 58.178 58.100 -0.135 0.000 1.422 236 Y CB 0.447 38.837 38.460 -0.115 0.000 1.271 236 Y HN -0.341 nan 8.280 nan 0.000 0.550 237 K N 7.496 126.833 120.400 -1.772 0.000 2.397 237 K HA 0.260 4.580 4.320 -0.000 0.000 0.253 237 K C -2.379 173.434 176.600 -1.313 0.000 0.932 237 K CA -1.860 53.669 56.287 -1.264 0.000 0.795 237 K CB 2.022 33.931 32.500 -0.985 0.000 1.159 237 K HN 0.340 nan 8.250 nan 0.000 0.424 238 P HA -0.212 nan 4.420 nan 0.000 0.221 238 P C 0.984 178.149 177.300 -0.226 0.000 1.145 238 P CA 1.249 64.200 63.100 -0.248 0.000 0.795 238 P CB 0.215 31.862 31.700 -0.089 0.000 0.775 239 S N -2.626 112.922 115.700 -0.254 0.000 2.562 239 S HA -0.004 4.466 4.470 -0.000 0.000 0.221 239 S C 0.656 175.249 174.600 -0.012 0.000 0.975 239 S CA -0.230 57.899 58.200 -0.118 0.000 0.918 239 S CB -1.093 62.060 63.200 -0.078 0.000 0.772 239 S HN -0.142 nan 8.310 nan 0.000 0.531 240 F N 3.949 123.822 119.950 -0.129 0.000 2.580 240 F HA 0.252 4.779 4.527 0.000 0.000 0.398 240 F C -1.980 173.668 175.800 -0.253 0.000 1.023 240 F CA -2.436 55.526 58.000 -0.063 0.000 1.188 240 F CB -0.926 38.068 39.000 -0.011 0.000 1.005 240 F HN 0.100 nan 8.300 nan 0.000 0.546 241 P HA 0.033 nan 4.420 nan 0.000 0.267 241 P C -0.799 176.108 177.300 -0.655 0.000 1.200 241 P CA -0.011 62.645 63.100 -0.739 0.000 0.772 241 P CB 0.457 31.236 31.700 -1.535 0.000 0.855 242 K N 2.279 122.351 120.400 -0.547 0.000 2.354 242 K HA 0.229 4.549 4.320 -0.000 0.000 0.257 242 K C -0.699 175.762 176.600 -0.232 0.000 1.062 242 K CA -0.307 55.808 56.287 -0.287 0.000 0.971 242 K CB 0.526 32.928 32.500 -0.163 0.000 1.305 242 K HN 0.471 nan 8.250 nan 0.000 0.449 243 W N 1.566 122.840 121.300 -0.043 0.000 2.376 243 W HA 0.394 5.054 4.660 0.000 0.000 0.322 243 W C 0.451 176.979 176.519 0.016 0.000 1.160 243 W CA -1.154 56.189 57.345 -0.003 0.000 1.218 243 W CB 1.203 30.683 29.460 0.033 0.000 1.205 243 W HN 0.462 nan 8.180 nan 0.000 0.559 244 A N 3.591 126.569 122.820 0.263 0.000 2.407 244 A HA 0.322 4.642 4.320 -0.000 0.000 0.248 244 A C 0.352 178.047 177.584 0.185 0.000 1.082 244 A CA -0.426 51.714 52.037 0.171 0.000 0.785 244 A CB 0.265 19.341 19.000 0.125 0.000 1.020 244 A HN 0.694 nan 8.150 nan 0.000 0.489 245 R N 1.424 122.020 120.500 0.161 0.000 2.543 245 R HA 0.131 4.471 4.340 -0.000 0.000 0.277 245 R C -0.266 176.119 176.300 0.142 0.000 1.074 245 R CA 0.046 56.250 56.100 0.174 0.000 1.076 245 R CB 0.309 30.713 30.300 0.172 0.000 0.993 245 R HN 0.832 nan 8.270 nan 0.000 0.459 246 Q N 2.104 121.987 119.800 0.138 0.000 2.288 246 Q HA -0.003 4.337 4.340 -0.000 0.000 0.254 246 Q C -0.728 175.352 176.000 0.134 0.000 0.932 246 Q CA -0.402 55.456 55.803 0.092 0.000 0.902 246 Q CB 1.169 29.920 28.738 0.022 0.000 1.203 246 Q HN 0.556 nan 8.270 nan 0.000 0.415 247 D N 1.916 122.373 120.400 0.095 0.000 2.570 247 D HA -0.147 4.493 4.640 -0.000 0.000 0.243 247 D C 0.211 176.579 176.300 0.113 0.000 1.171 247 D CA 0.457 54.521 54.000 0.106 0.000 0.879 247 D CB 0.246 41.078 40.800 0.054 0.000 1.143 247 D HN 0.419 nan 8.370 nan 0.000 0.511 248 F N 2.346 122.275 119.950 -0.035 0.000 2.236 248 F HA -0.212 4.315 4.527 0.000 0.000 0.302 248 F C 2.644 178.392 175.800 -0.088 0.000 1.073 248 F CA 1.547 59.506 58.000 -0.068 0.000 1.336 248 F CB -0.395 38.562 39.000 -0.073 0.000 1.040 248 F HN 0.496 nan 8.300 nan 0.000 0.507 249 S N -1.288 114.446 115.700 0.057 0.000 2.555 249 S HA -0.083 4.387 4.470 -0.000 0.000 0.230 249 S C 1.759 176.317 174.600 -0.071 0.000 0.978 249 S CA 0.509 58.700 58.200 -0.015 0.000 0.934 249 S CB -0.204 63.001 63.200 0.007 0.000 0.766 249 S HN 0.214 nan 8.310 nan 0.000 0.533 250 K N 0.818 121.163 120.400 -0.092 0.000 2.308 250 K HA 0.317 4.637 4.320 -0.000 0.000 0.197 250 K C 1.968 178.452 176.600 -0.194 0.000 1.049 250 K CA 0.519 56.737 56.287 -0.115 0.000 0.991 250 K CB -0.568 31.887 32.500 -0.075 0.000 0.836 250 K HN 0.334 nan 8.250 nan 0.000 0.500 251 V N 1.284 121.016 119.914 -0.304 0.000 2.261 251 V HA -0.115 4.005 4.120 -0.000 0.000 0.246 251 V C 1.192 177.041 176.094 -0.407 0.000 1.047 251 V CA 1.234 63.266 62.300 -0.445 0.000 1.015 251 V CB -0.100 31.224 31.823 -0.832 0.000 0.642 251 V HN -0.100 nan 8.190 nan 0.000 0.446 252 V N 0.818 120.502 119.914 -0.382 0.000 2.383 252 V HA 0.260 4.380 4.120 -0.000 0.000 0.264 252 V C -1.799 174.165 176.094 -0.216 0.000 1.001 252 V CA -0.866 61.245 62.300 -0.315 0.000 0.828 252 V CB 0.927 32.512 31.823 -0.397 0.000 1.069 252 V HN 0.328 nan 8.190 nan 0.000 0.451 253 P HA -0.068 nan 4.420 nan 0.000 0.216 253 P C -1.294 175.953 177.300 -0.089 0.000 1.150 253 P CA 1.389 64.421 63.100 -0.113 0.000 0.843 253 P CB -0.583 31.060 31.700 -0.096 0.000 0.787 254 P HA -0.030 nan 4.420 nan 0.000 0.226 254 P C 0.201 177.473 177.300 -0.046 0.000 1.153 254 P CA 0.485 63.549 63.100 -0.059 0.000 0.777 254 P CB -0.135 31.533 31.700 -0.054 0.000 0.794 255 L N 0.564 121.738 121.223 -0.082 0.000 2.416 255 L HA 0.110 4.450 4.340 -0.000 0.000 0.272 255 L C 0.618 177.476 176.870 -0.020 0.000 1.161 255 L CA 0.512 55.310 54.840 -0.070 0.000 0.845 255 L CB -0.374 41.572 42.059 -0.189 0.000 1.119 255 L HN -0.129 nan 8.230 nan 0.000 0.464 256 D N 1.526 121.947 120.400 0.035 0.000 2.506 256 D HA 0.087 4.727 4.640 -0.000 0.000 0.272 256 D C 0.940 177.271 176.300 0.051 0.000 1.214 256 D CA -0.417 53.611 54.000 0.047 0.000 1.067 256 D CB 0.510 41.352 40.800 0.070 0.000 1.117 256 D HN 0.613 nan 8.370 nan 0.000 0.578 257 E N -0.168 120.066 120.200 0.058 0.000 2.049 257 E HA -0.246 4.104 4.350 -0.000 0.000 0.198 257 E C 0.802 177.455 176.600 0.088 0.000 1.007 257 E CA 1.575 58.011 56.400 0.059 0.000 0.809 257 E CB 0.161 29.894 29.700 0.054 0.000 0.749 257 E HN 0.298 nan 8.360 nan 0.000 0.450 258 D N -0.612 119.875 120.400 0.145 0.000 2.117 258 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 258 D C 1.851 178.216 176.300 0.108 0.000 0.987 258 D CA 1.288 55.436 54.000 0.247 0.000 0.829 258 D CB -0.732 40.265 40.800 0.329 0.000 0.961 258 D HN 0.385 nan 8.370 nan 0.000 0.460 259 G N 0.823 109.617 108.800 -0.010 0.000 2.446 259 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 259 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 259 G C 1.747 176.475 174.900 -0.287 0.000 1.168 259 G CA 0.481 45.299 45.100 -0.470 0.000 0.771 259 G HN 0.218 nan 8.290 nan 0.000 0.551 260 R N 0.160 120.588 120.500 -0.120 0.000 2.073 260 R HA -0.056 4.284 4.340 -0.000 0.000 0.234 260 R C 2.985 179.260 176.300 -0.042 0.000 1.134 260 R CA 1.402 57.490 56.100 -0.020 0.000 0.952 260 R CB -0.538 29.796 30.300 0.055 0.000 0.850 260 R HN 0.441 nan 8.270 nan 0.000 0.433 261 S N 1.088 116.774 115.700 -0.024 0.000 2.359 261 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 261 S C 1.956 176.527 174.600 -0.050 0.000 1.035 261 S CA 1.348 59.558 58.200 0.016 0.000 1.018 261 S CB -0.234 63.077 63.200 0.185 0.000 0.876 261 S HN 0.244 nan 8.310 nan 0.000 0.448 262 L N 1.243 122.291 121.223 -0.292 0.000 2.017 262 L HA 0.072 4.412 4.340 -0.000 0.000 0.208 262 L C 2.265 179.062 176.870 -0.122 0.000 1.073 262 L CA 1.895 56.449 54.840 -0.477 0.000 0.745 262 L CB -1.099 40.450 42.059 -0.851 0.000 0.894 262 L HN 0.476 nan 8.230 nan 0.000 0.432 263 L N -0.417 120.785 121.223 -0.034 0.000 2.042 263 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 263 L C 2.777 179.667 176.870 0.033 0.000 1.076 263 L CA 2.246 57.109 54.840 0.038 0.000 0.749 263 L CB -0.981 41.019 42.059 -0.099 0.000 0.893 263 L HN 0.629 nan 8.230 nan 0.000 0.432 264 S N -1.600 114.007 115.700 -0.156 0.000 2.399 264 S HA -0.241 4.229 4.470 -0.000 0.000 0.231 264 S C 1.829 176.340 174.600 -0.149 0.000 1.022 264 S CA 1.228 59.139 58.200 -0.481 0.000 0.983 264 S CB -0.623 62.064 63.200 -0.855 0.000 0.803 264 S HN 0.703 nan 8.310 nan 0.000 0.480 265 Q N 0.321 120.092 119.800 -0.049 0.000 2.187 265 Q HA 0.182 4.522 4.340 -0.000 0.000 0.199 265 Q C 2.192 178.231 176.000 0.064 0.000 0.957 265 Q CA 1.191 57.016 55.803 0.037 0.000 0.857 265 Q CB -0.331 28.439 28.738 0.052 0.000 0.929 265 Q HN 0.626 nan 8.270 nan 0.000 0.453 266 M N -0.021 119.605 119.600 0.044 0.000 2.319 266 M HA -0.046 4.434 4.480 -0.000 0.000 0.265 266 M C 1.150 177.467 176.300 0.029 0.000 1.068 266 M CA 1.081 56.415 55.300 0.057 0.000 1.118 266 M CB 0.277 32.907 32.600 0.050 0.000 1.395 266 M HN 0.129 nan 8.290 nan 0.000 0.435 267 L N -1.291 119.917 121.223 -0.025 0.000 2.872 267 L HA 0.197 4.537 4.340 -0.000 0.000 0.245 267 L C 0.186 177.110 176.870 0.092 0.000 1.211 267 L CA -0.488 54.280 54.840 -0.120 0.000 1.013 267 L CB -0.671 41.228 42.059 -0.267 0.000 1.326 267 L HN 0.152 nan 8.230 nan 0.000 0.525 268 H N -1.040 118.046 119.070 0.027 0.000 3.001 268 H HA -0.076 4.480 4.556 -0.000 0.000 0.334 268 H C 0.736 176.055 175.328 -0.015 0.000 1.034 268 H CA 0.747 56.792 56.048 -0.004 0.000 1.420 268 H CB 0.620 30.378 29.762 -0.007 0.000 1.405 268 H HN 0.026 nan 8.280 nan 0.000 0.593 269 Y N 1.191 121.387 120.300 -0.174 0.000 2.114 269 Y HA -0.174 4.376 4.550 0.000 0.000 0.284 269 Y C 1.341 176.614 175.900 -1.044 0.000 1.143 269 Y CA 1.764 59.592 58.100 -0.454 0.000 1.135 269 Y CB -0.119 38.163 38.460 -0.297 0.000 0.980 269 Y HN 0.661 nan 8.280 nan 0.000 0.499 270 D N 0.688 120.766 120.400 -0.537 0.000 2.346 270 D HA 0.023 4.663 4.640 -0.000 0.000 0.260 270 D C -1.981 174.197 176.300 -0.203 0.000 1.252 270 D CA -1.897 51.723 54.000 -0.632 0.000 0.895 270 D CB 1.235 41.999 40.800 -0.060 0.000 1.097 270 D HN 0.045 nan 8.370 nan 0.000 0.489 271 P HA -0.112 nan 4.420 nan 0.000 0.219 271 P C 0.939 178.251 177.300 0.019 0.000 1.146 271 P CA 0.696 63.787 63.100 -0.014 0.000 0.808 271 P CB 0.344 32.080 31.700 0.060 0.000 0.779 272 N N -0.275 118.444 118.700 0.032 0.000 2.120 272 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 272 N C 1.445 176.938 175.510 -0.028 0.000 1.024 272 N CA 1.148 54.213 53.050 0.025 0.000 0.852 272 N CB -0.379 38.141 38.487 0.054 0.000 1.003 272 N HN 0.215 nan 8.380 nan 0.000 0.424 273 K N 0.702 121.050 120.400 -0.086 0.000 2.305 273 K HA 0.025 4.345 4.320 -0.000 0.000 0.199 273 K C 0.754 177.164 176.600 -0.318 0.000 1.047 273 K CA -0.133 55.981 56.287 -0.288 0.000 0.976 273 K CB 0.245 32.373 32.500 -0.620 0.000 0.765 273 K HN 0.162 nan 8.250 nan 0.000 0.474 274 R N 2.018 122.448 120.500 -0.116 0.000 2.538 274 R HA 0.037 4.377 4.340 -0.000 0.000 0.282 274 R C 0.142 176.453 176.300 0.019 0.000 1.009 274 R CA -0.021 56.088 56.100 0.015 0.000 1.063 274 R CB 0.116 30.483 30.300 0.112 0.000 0.945 274 R HN 0.063 nan 8.270 nan 0.000 0.414 275 I N 3.397 123.992 120.570 0.043 0.000 2.813 275 I HA -0.069 4.101 4.170 -0.000 0.000 0.287 275 I C 0.248 176.421 176.117 0.092 0.000 1.196 275 I CA 0.509 61.848 61.300 0.064 0.000 1.421 275 I CB 0.772 38.827 38.000 0.091 0.000 1.365 275 I HN 0.821 nan 8.210 nan 0.000 0.591 276 S N 5.750 121.507 115.700 0.096 0.000 2.632 276 S HA 0.457 4.927 4.470 -0.000 0.000 0.271 276 S C 1.033 175.711 174.600 0.130 0.000 1.260 276 S CA -0.215 58.058 58.200 0.121 0.000 1.010 276 S CB 1.706 64.972 63.200 0.110 0.000 0.965 276 S HN 0.834 nan 8.310 nan 0.000 0.534 277 A N 2.081 124.989 122.820 0.147 0.000 1.908 277 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 277 A C 2.170 179.792 177.584 0.063 0.000 1.181 277 A CA 1.895 53.985 52.037 0.087 0.000 0.627 277 A CB -0.978 18.043 19.000 0.035 0.000 0.818 277 A HN 0.948 nan 8.150 nan 0.000 0.445 278 K N -0.435 120.013 120.400 0.079 0.000 2.032 278 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 278 K C 2.176 178.826 176.600 0.085 0.000 1.048 278 K CA 1.393 57.720 56.287 0.067 0.000 0.927 278 K CB -0.344 32.203 32.500 0.079 0.000 0.712 278 K HN 0.387 nan 8.250 nan 0.000 0.441 279 A N 0.820 123.702 122.820 0.103 0.000 1.969 279 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 279 A C 2.235 179.926 177.584 0.178 0.000 1.169 279 A CA 1.670 53.780 52.037 0.122 0.000 0.635 279 A CB -0.553 18.511 19.000 0.107 0.000 0.810 279 A HN 0.481 nan 8.150 nan 0.000 0.445 280 A N -0.149 122.785 122.820 0.191 0.000 2.015 280 A HA 0.024 4.344 4.320 -0.000 0.000 0.219 280 A C 2.028 179.856 177.584 0.407 0.000 1.163 280 A CA 1.237 53.449 52.037 0.292 0.000 0.646 280 A CB -0.565 18.576 19.000 0.235 0.000 0.806 280 A HN 0.485 nan 8.150 nan 0.000 0.448 281 L N -1.065 120.289 121.223 0.218 0.000 2.191 281 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 281 L C 2.577 179.684 176.870 0.396 0.000 1.103 281 L CA 1.008 55.951 54.840 0.171 0.000 0.769 281 L CB -0.352 41.673 42.059 -0.057 0.000 0.908 281 L HN 0.420 nan 8.230 nan 0.000 0.438 282 A N -2.342 120.673 122.820 0.324 0.000 2.307 282 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 282 A C 0.781 178.545 177.584 0.301 0.000 1.228 282 A CA -0.225 51.979 52.037 0.279 0.000 0.857 282 A CB -0.635 18.466 19.000 0.168 0.000 0.897 282 A HN 0.281 nan 8.150 nan 0.000 0.495 283 H N 0.898 120.183 119.070 0.358 0.000 2.815 283 H HA 0.093 4.649 4.556 -0.000 0.000 0.350 283 H C -1.744 173.706 175.328 0.205 0.000 1.080 283 H CA -1.097 55.106 56.048 0.259 0.000 1.433 283 H CB 1.216 31.122 29.762 0.241 0.000 1.432 283 H HN 0.040 nan 8.280 nan 0.000 0.592 284 P HA -0.167 nan 4.420 nan 0.000 0.223 284 P C 1.392 178.795 177.300 0.173 0.000 1.144 284 P CA 0.698 63.826 63.100 0.047 0.000 0.783 284 P CB -0.221 31.444 31.700 -0.059 0.000 0.771 285 F N -0.205 119.855 119.950 0.183 0.000 2.192 285 F HA -0.159 4.367 4.527 -0.000 0.000 0.301 285 F C 1.334 176.948 175.800 -0.310 0.000 1.079 285 F CA 1.382 59.279 58.000 -0.173 0.000 1.303 285 F CB -0.619 38.078 39.000 -0.505 0.000 1.024 285 F HN -0.179 nan 8.300 nan 0.000 0.494 286 F N 0.738 120.683 119.950 -0.008 0.000 2.693 286 F HA 0.097 4.624 4.527 -0.000 0.000 0.303 286 F C 2.173 177.807 175.800 -0.278 0.000 1.097 286 F CA 0.149 57.993 58.000 -0.259 0.000 1.330 286 F CB -1.141 37.768 39.000 -0.151 0.000 1.067 286 F HN 0.155 nan 8.300 nan 0.000 0.565 287 Q N 0.413 120.193 119.800 -0.034 0.000 2.170 287 Q HA -0.186 4.154 4.340 -0.000 0.000 0.203 287 Q C 0.252 176.196 176.000 -0.094 0.000 0.976 287 Q CA 1.865 57.642 55.803 -0.043 0.000 0.858 287 Q CB -0.561 28.165 28.738 -0.021 0.000 0.907 287 Q HN 0.386 nan 8.270 nan 0.000 0.433 288 D N 0.383 120.701 120.400 -0.137 0.000 2.501 288 D HA 0.120 4.760 4.640 -0.000 0.000 0.226 288 D C 0.004 176.197 176.300 -0.177 0.000 1.198 288 D CA -0.533 53.385 54.000 -0.137 0.000 0.830 288 D CB 0.169 40.899 40.800 -0.118 0.000 1.014 288 D HN 0.080 nan 8.370 nan 0.000 0.496 289 V N 1.524 121.296 119.914 -0.237 0.000 2.673 289 V HA 0.334 4.454 4.120 -0.000 0.000 0.303 289 V C 0.394 176.358 176.094 -0.218 0.000 1.046 289 V CA 0.712 62.846 62.300 -0.276 0.000 1.126 289 V CB 0.698 32.240 31.823 -0.469 0.000 0.934 289 V HN 0.578 nan 8.190 nan 0.000 0.487 290 T N 3.374 117.836 114.554 -0.152 0.000 2.724 290 T HA 0.493 4.843 4.350 -0.000 0.000 0.274 290 T C -0.384 174.278 174.700 -0.064 0.000 0.984 290 T CA -0.840 61.201 62.100 -0.099 0.000 1.024 290 T CB 1.538 70.359 68.868 -0.078 0.000 1.320 290 T HN 0.598 nan 8.240 nan 0.000 0.555 291 K N 2.188 122.566 120.400 -0.037 0.000 2.762 291 K HA 0.335 4.655 4.320 -0.000 0.000 0.180 291 K C -2.529 174.058 176.600 -0.022 0.000 1.067 291 K CA -1.713 54.567 56.287 -0.011 0.000 0.973 291 K CB 0.489 33.001 32.500 0.019 0.000 1.290 291 K HN 0.468 nan 8.250 nan 0.000 0.604 292 P HA 0.093 nan 4.420 nan 0.000 0.276 292 P C 0.036 177.316 177.300 -0.033 0.000 1.244 292 P CA -0.494 62.582 63.100 -0.041 0.000 0.801 292 P CB 1.163 32.830 31.700 -0.055 0.000 1.006 293 V N 3.136 123.043 119.914 -0.011 0.000 2.924 293 V HA 0.112 4.232 4.120 -0.000 0.000 0.305 293 V C -1.653 174.451 176.094 0.017 0.000 1.073 293 V CA -1.133 61.166 62.300 -0.001 0.000 1.098 293 V CB -0.358 31.465 31.823 0.000 0.000 1.000 293 V HN 0.665 nan 8.190 nan 0.000 0.484 294 P HA 0.002 nan 4.420 nan 0.000 0.267 294 P C 0.235 177.655 177.300 0.200 0.000 1.200 294 P CA 0.205 63.365 63.100 0.099 0.000 0.772 294 P CB 0.225 31.919 31.700 -0.009 0.000 0.855 295 H N 1.645 120.820 119.070 0.175 0.000 2.547 295 H HA 0.234 4.790 4.556 -0.000 0.000 0.266 295 H C -0.084 175.316 175.328 0.120 0.000 0.988 295 H CA 0.177 56.292 56.048 0.113 0.000 1.147 295 H CB -0.262 29.550 29.762 0.083 0.000 1.365 295 H HN 0.239 nan 8.280 nan 0.000 0.589 296 L N 0.648 121.793 121.223 -0.130 0.000 2.354 296 L HA 0.557 4.897 4.340 -0.000 0.000 0.264 296 L C -0.064 176.816 176.870 0.015 0.000 1.008 296 L CA -0.933 53.827 54.840 -0.132 0.000 0.819 296 L CB 2.248 44.162 42.059 -0.241 0.000 1.339 296 L HN 0.091 nan 8.230 nan 0.000 0.420 297 R N 0.000 120.498 120.500 -0.003 0.000 2.786 297 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 297 R CA 0.000 56.109 56.100 0.016 0.000 0.921 297 R CB 0.000 30.319 30.300 0.032 0.000 0.687 297 R HN 0.000 nan 8.270 nan 0.000 0.535