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 2zl4_1_I DATA FIRST_RESID 20 DATA SEQUENCE DIYSRLLKDR IVLLSGEIND SVASSIVAQL LFLEAEDPEK DIGLYINSPG DATA SEQUENCE GVITSGLSIY DTMNFIRPDV STICIGQAAA MGAFLLSCGA KGKRFSLPHS DATA SEQUENCE RIMIHQPLGG AQGQASDIEI ISNEILRLKG LMNSILAQNS GQSLEQIAKD DATA SEQUENCE TDRDFYMSAK EAKEYGLIDK VLQ 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 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.281 176.300 -0.031 0.000 2.045 20 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 20 D CB 0.000 40.825 40.800 0.041 0.000 0.688 21 I N 2.456 122.963 120.570 -0.105 0.000 2.233 21 I HA -0.041 4.129 4.170 0.000 0.000 0.243 21 I C 1.204 177.211 176.117 -0.183 0.000 1.093 21 I CA 1.465 62.644 61.300 -0.202 0.000 1.380 21 I CB -0.293 37.486 38.000 -0.369 0.000 1.067 21 I HN 0.570 nan 8.210 nan 0.000 0.413 22 Y N 0.232 120.525 120.300 -0.012 0.000 2.293 22 Y HA -0.127 4.423 4.550 0.000 0.000 0.291 22 Y C 2.799 178.697 175.900 -0.005 0.000 1.137 22 Y CA 1.394 59.490 58.100 -0.008 0.000 1.202 22 Y CB -1.118 37.337 38.460 -0.009 0.000 0.990 22 Y HN 0.109 nan 8.280 nan 0.000 0.537 23 S N -0.290 115.486 115.700 0.127 0.000 2.368 23 S HA -0.190 4.280 4.470 0.000 0.000 0.225 23 S C 2.209 176.845 174.600 0.059 0.000 1.030 23 S CA 1.047 59.284 58.200 0.062 0.000 0.999 23 S CB -0.195 63.021 63.200 0.027 0.000 0.844 23 S HN 0.296 nan 8.310 nan 0.000 0.459 24 R N 1.308 121.830 120.500 0.038 0.000 2.075 24 R HA 0.073 4.413 4.340 0.000 0.000 0.232 24 R C 2.106 178.434 176.300 0.047 0.000 1.126 24 R CA 1.131 57.249 56.100 0.030 0.000 0.963 24 R CB -0.874 29.425 30.300 -0.001 0.000 0.858 24 R HN 0.417 nan 8.270 nan 0.000 0.435 25 L N 0.619 121.872 121.223 0.049 0.000 2.131 25 L HA -0.191 4.149 4.340 0.000 0.000 0.210 25 L C 2.430 179.365 176.870 0.108 0.000 1.092 25 L CA 0.520 55.399 54.840 0.066 0.000 0.759 25 L CB -0.426 41.673 42.059 0.066 0.000 0.903 25 L HN 0.151 nan 8.230 nan 0.000 0.435 26 L N 0.199 121.501 121.223 0.131 0.000 2.131 26 L HA -0.202 4.138 4.340 0.000 0.000 0.210 26 L C 2.400 179.381 176.870 0.185 0.000 1.092 26 L CA 1.742 56.684 54.840 0.169 0.000 0.759 26 L CB -0.510 41.645 42.059 0.160 0.000 0.903 26 L HN 0.116 nan 8.230 nan 0.000 0.435 27 K N -0.817 119.673 120.400 0.150 0.000 2.280 27 K HA -0.150 4.170 4.320 0.000 0.000 0.202 27 K C 0.913 177.570 176.600 0.095 0.000 1.047 27 K CA 1.340 57.705 56.287 0.131 0.000 0.942 27 K CB -0.132 32.425 32.500 0.096 0.000 0.739 27 K HN 0.329 nan 8.250 nan 0.000 0.457 28 D N -0.059 120.396 120.400 0.092 0.000 2.339 28 D HA 0.072 4.712 4.640 0.000 0.000 0.217 28 D C -0.433 175.924 176.300 0.095 0.000 1.050 28 D CA 0.063 54.110 54.000 0.079 0.000 0.856 28 D CB 0.319 41.161 40.800 0.070 0.000 0.922 28 D HN 0.050 nan 8.370 nan 0.000 0.518 29 R N -0.335 120.232 120.500 0.112 0.000 3.656 29 R HA -0.171 4.169 4.340 0.000 0.000 0.297 29 R C -0.612 175.775 176.300 0.146 0.000 1.166 29 R CA 0.392 56.562 56.100 0.117 0.000 0.799 29 R CB -2.639 27.709 30.300 0.080 0.000 1.285 29 R HN 0.306 nan 8.270 nan 0.000 0.477 30 I N 1.090 121.760 120.570 0.167 0.000 2.354 30 I HA 0.366 4.536 4.170 0.000 0.000 0.292 30 I C 0.395 176.638 176.117 0.210 0.000 0.989 30 I CA -0.978 60.455 61.300 0.222 0.000 1.188 30 I CB 2.017 40.131 38.000 0.191 0.000 1.342 30 I HN -0.203 nan 8.210 nan 0.000 0.457 31 V N 7.310 127.369 119.914 0.240 0.000 2.604 31 V HA 0.472 4.592 4.120 0.000 0.000 0.305 31 V C -0.233 175.990 176.094 0.215 0.000 1.043 31 V CA -0.634 61.777 62.300 0.185 0.000 0.888 31 V CB 2.270 34.177 31.823 0.141 0.000 0.995 31 V HN 0.463 nan 8.190 nan 0.000 0.429 32 L N 5.250 126.556 121.223 0.139 0.000 2.319 32 L HA 0.526 4.866 4.340 0.000 0.000 0.281 32 L C -0.917 175.986 176.870 0.055 0.000 1.005 32 L CA -0.649 54.270 54.840 0.130 0.000 0.828 32 L CB 1.666 43.801 42.059 0.127 0.000 1.227 32 L HN 0.429 nan 8.230 nan 0.000 0.415 33 L N 3.582 124.855 121.223 0.084 0.000 2.264 33 L HA 0.505 4.845 4.340 0.000 0.000 0.287 33 L C -0.178 176.723 176.870 0.052 0.000 1.039 33 L CA 0.342 55.212 54.840 0.050 0.000 0.829 33 L CB 1.232 43.329 42.059 0.063 0.000 1.211 33 L HN 0.546 nan 8.230 nan 0.000 0.427 34 S N 3.876 119.591 115.700 0.025 0.000 2.521 34 S HA 0.908 5.378 4.470 0.000 0.000 0.295 34 S C -0.002 174.611 174.600 0.021 0.000 1.098 34 S CA 0.336 58.555 58.200 0.032 0.000 0.999 34 S CB 0.838 64.059 63.200 0.036 0.000 1.034 34 S HN 1.648 nan 8.310 nan 0.000 0.483 35 G N 3.506 112.323 108.800 0.028 0.000 2.681 35 G HA2 -0.130 3.830 3.960 0.000 0.000 0.220 35 G HA3 -0.130 3.830 3.960 0.000 0.000 0.220 35 G C -0.945 173.968 174.900 0.022 0.000 1.353 35 G CA -0.607 44.507 45.100 0.024 0.000 0.872 35 G HN 0.762 nan 8.290 nan 0.000 0.557 36 E N -0.280 119.932 120.200 0.019 0.000 2.452 36 E HA 0.197 4.547 4.350 0.000 0.000 0.261 36 E C 0.653 177.263 176.600 0.016 0.000 0.987 36 E CA 0.384 56.795 56.400 0.018 0.000 0.926 36 E CB 0.534 30.244 29.700 0.017 0.000 0.934 36 E HN 0.438 nan 8.360 nan 0.000 0.452 37 I N 3.929 124.510 120.570 0.018 0.000 2.331 37 I HA 0.093 4.263 4.170 0.000 0.000 0.292 37 I C 0.345 176.470 176.117 0.013 0.000 0.998 37 I CA -0.311 61.001 61.300 0.018 0.000 1.267 37 I CB 0.644 38.659 38.000 0.025 0.000 1.386 37 I HN 0.501 nan 8.210 nan 0.000 0.476 38 N N 2.836 121.542 118.700 0.011 0.000 3.344 38 N HA 0.280 5.020 4.740 0.000 0.000 0.296 38 N C -0.154 175.360 175.510 0.007 0.000 1.571 38 N CA -0.733 52.321 53.050 0.007 0.000 0.844 38 N CB 0.376 38.865 38.487 0.004 0.000 1.718 38 N HN 0.184 nan 8.380 nan 0.000 0.589 39 D N -0.224 120.178 120.400 0.004 0.000 2.117 39 D HA -0.063 4.577 4.640 0.000 0.000 0.197 39 D C 1.312 177.614 176.300 0.003 0.000 0.987 39 D CA 1.456 55.459 54.000 0.004 0.000 0.829 39 D CB -0.329 40.472 40.800 0.001 0.000 0.961 39 D HN 0.478 nan 8.370 nan 0.000 0.460 40 S N 0.014 115.714 115.700 0.000 0.000 2.351 40 S HA -0.118 4.353 4.470 0.000 0.000 0.220 40 S C 2.348 176.944 174.600 -0.006 0.000 1.035 40 S CA 0.797 58.995 58.200 -0.004 0.000 1.031 40 S CB -0.397 62.799 63.200 -0.006 0.000 0.928 40 S HN 0.072 nan 8.310 nan 0.000 0.433 41 V N 2.110 122.021 119.914 -0.005 0.000 2.332 41 V HA -0.225 3.895 4.120 0.000 0.000 0.248 41 V C 2.641 178.737 176.094 0.004 0.000 1.055 41 V CA 1.728 64.024 62.300 -0.007 0.000 1.038 41 V CB -1.252 30.569 31.823 -0.003 0.000 0.651 41 V HN 0.545 nan 8.190 nan 0.000 0.450 42 A N -0.507 122.321 122.820 0.014 0.000 1.908 42 A HA -0.235 4.085 4.320 0.000 0.000 0.218 42 A C 2.487 180.085 177.584 0.024 0.000 1.181 42 A CA 2.407 54.459 52.037 0.025 0.000 0.627 42 A CB -0.740 18.276 19.000 0.027 0.000 0.818 42 A HN 0.516 nan 8.150 nan 0.000 0.445 43 S N -0.570 115.139 115.700 0.015 0.000 2.382 43 S HA -0.140 4.330 4.470 0.000 0.000 0.228 43 S C 2.327 176.936 174.600 0.015 0.000 1.027 43 S CA 1.379 59.589 58.200 0.015 0.000 0.991 43 S CB -0.365 62.840 63.200 0.008 0.000 0.823 43 S HN 0.728 nan 8.310 nan 0.000 0.469 44 S N 1.234 116.935 115.700 0.002 0.000 2.353 44 S HA -0.115 4.355 4.470 0.000 0.000 0.222 44 S C 1.786 176.390 174.600 0.007 0.000 1.035 44 S CA 1.150 59.345 58.200 -0.010 0.000 1.025 44 S CB -0.380 62.800 63.200 -0.034 0.000 0.902 44 S HN 0.302 nan 8.310 nan 0.000 0.440 45 I N 1.301 121.882 120.570 0.018 0.000 2.226 45 I HA -0.082 4.088 4.170 0.000 0.000 0.245 45 I C 2.386 178.541 176.117 0.063 0.000 1.100 45 I CA 0.822 62.147 61.300 0.041 0.000 1.374 45 I CB -0.662 37.367 38.000 0.047 0.000 1.057 45 I HN 0.162 nan 8.210 nan 0.000 0.413 46 V N 0.581 120.531 119.914 0.059 0.000 2.295 46 V HA -0.323 3.797 4.120 0.000 0.000 0.246 46 V C 2.673 178.819 176.094 0.087 0.000 1.049 46 V CA 1.945 64.290 62.300 0.074 0.000 1.024 46 V CB -1.242 30.616 31.823 0.058 0.000 0.648 46 V HN 0.503 nan 8.190 nan 0.000 0.447 47 A N -0.894 121.967 122.820 0.070 0.000 1.908 47 A HA -0.318 4.002 4.320 0.000 0.000 0.218 47 A C 2.157 179.812 177.584 0.118 0.000 1.181 47 A CA 2.161 54.245 52.037 0.079 0.000 0.627 47 A CB -0.515 18.508 19.000 0.038 0.000 0.818 47 A HN 0.652 nan 8.150 nan 0.000 0.445 48 Q N -0.581 119.279 119.800 0.101 0.000 2.119 48 Q HA -0.039 4.301 4.340 0.000 0.000 0.201 48 Q C 2.066 178.189 176.000 0.205 0.000 0.972 48 Q CA 1.301 57.195 55.803 0.152 0.000 0.847 48 Q CB -0.288 28.508 28.738 0.096 0.000 0.903 48 Q HN 0.695 nan 8.270 nan 0.000 0.433 49 L N 0.172 121.482 121.223 0.144 0.000 2.056 49 L HA -0.175 4.165 4.340 0.000 0.000 0.207 49 L C 2.256 179.195 176.870 0.115 0.000 1.078 49 L CA 0.824 55.737 54.840 0.122 0.000 0.749 49 L CB -0.405 41.716 42.059 0.104 0.000 0.901 49 L HN 0.248 nan 8.230 nan 0.000 0.433 50 L N -1.100 120.204 121.223 0.135 0.000 2.017 50 L HA -0.254 4.086 4.340 0.000 0.000 0.208 50 L C 2.623 179.564 176.870 0.117 0.000 1.073 50 L CA 1.359 56.270 54.840 0.118 0.000 0.745 50 L CB -0.646 41.496 42.059 0.137 0.000 0.894 50 L HN 0.181 nan 8.230 nan 0.000 0.432 51 F N 1.054 121.022 119.950 0.031 0.000 2.043 51 F HA -0.274 4.253 4.527 0.000 0.000 0.297 51 F C 2.261 178.073 175.800 0.021 0.000 1.121 51 F CA 1.709 59.724 58.000 0.025 0.000 1.199 51 F CB -0.419 38.598 39.000 0.028 0.000 0.968 51 F HN -0.133 nan 8.300 nan 0.000 0.478 52 L N 0.149 121.325 121.223 -0.080 0.000 2.079 52 L HA -0.231 4.109 4.340 0.000 0.000 0.210 52 L C 2.476 179.236 176.870 -0.184 0.000 1.081 52 L CA 1.880 56.607 54.840 -0.188 0.000 0.752 52 L CB -0.977 41.096 42.059 0.024 0.000 0.896 52 L HN 0.289 nan 8.230 nan 0.000 0.433 53 E N 0.804 120.943 120.200 -0.102 0.000 2.085 53 E HA -0.249 4.101 4.350 0.000 0.000 0.194 53 E C 2.115 178.635 176.600 -0.134 0.000 0.994 53 E CA 1.694 58.036 56.400 -0.098 0.000 0.801 53 E CB -0.103 29.554 29.700 -0.072 0.000 0.743 53 E HN 0.383 nan 8.360 nan 0.000 0.453 54 A N 0.610 123.333 122.820 -0.162 0.000 1.969 54 A HA -0.120 4.200 4.320 0.000 0.000 0.218 54 A C 1.977 179.432 177.584 -0.215 0.000 1.169 54 A CA 1.434 53.375 52.037 -0.160 0.000 0.635 54 A CB -0.440 18.485 19.000 -0.125 0.000 0.810 54 A HN 0.246 nan 8.150 nan 0.000 0.445 55 E N -0.288 119.699 120.200 -0.355 0.000 2.358 55 E HA -0.008 4.342 4.350 0.000 0.000 0.195 55 E C -0.471 176.017 176.600 -0.187 0.000 1.010 55 E CA 0.615 56.815 56.400 -0.333 0.000 0.856 55 E CB 0.132 29.509 29.700 -0.539 0.000 0.795 55 E HN 0.555 nan 8.360 nan 0.000 0.504 56 D N -1.203 119.104 120.400 -0.155 0.000 2.198 56 D HA -0.005 4.635 4.640 0.000 0.000 0.147 56 D C -2.547 173.703 176.300 -0.082 0.000 1.149 56 D CA -0.587 53.355 54.000 -0.097 0.000 1.107 56 D CB 1.073 41.828 40.800 -0.076 0.000 2.198 56 D HN -0.169 nan 8.370 nan 0.000 0.584 57 P HA 0.114 nan 4.420 nan 0.000 0.249 57 P C 0.532 177.801 177.300 -0.052 0.000 1.241 57 P CA 0.439 63.497 63.100 -0.069 0.000 0.781 57 P CB 0.728 32.383 31.700 -0.076 0.000 1.088 58 E N 0.030 120.205 120.200 -0.042 0.000 2.207 58 E HA 0.092 4.442 4.350 0.000 0.000 0.197 58 E C 0.459 177.048 176.600 -0.019 0.000 0.914 58 E CA -0.020 56.362 56.400 -0.029 0.000 0.914 58 E CB 0.106 29.791 29.700 -0.026 0.000 0.893 58 E HN 0.228 nan 8.360 nan 0.000 0.479 59 K N 2.310 122.700 120.400 -0.017 0.000 2.414 59 K HA 0.043 4.364 4.320 0.000 0.000 0.272 59 K C -0.374 176.228 176.600 0.004 0.000 0.993 59 K CA -0.168 56.117 56.287 -0.003 0.000 0.964 59 K CB 0.353 32.853 32.500 -0.001 0.000 0.925 59 K HN 0.012 nan 8.250 nan 0.000 0.487 60 D N 1.481 121.891 120.400 0.016 0.000 2.362 60 D HA 0.128 4.768 4.640 0.000 0.000 0.238 60 D C 0.204 176.525 176.300 0.035 0.000 1.212 60 D CA 0.327 54.343 54.000 0.026 0.000 0.902 60 D CB 0.544 41.368 40.800 0.040 0.000 1.180 60 D HN 0.263 nan 8.370 nan 0.000 0.445 61 I N -0.215 120.379 120.570 0.041 0.000 2.569 61 I HA 0.388 4.558 4.170 0.000 0.000 0.296 61 I C 0.543 176.695 176.117 0.058 0.000 1.028 61 I CA -0.898 60.436 61.300 0.057 0.000 1.082 61 I CB 2.285 40.319 38.000 0.056 0.000 1.264 61 I HN 0.232 nan 8.210 nan 0.000 0.429 62 G N 5.793 114.644 108.800 0.084 0.000 2.468 62 G HA2 0.513 4.473 3.960 0.000 0.000 0.320 62 G HA3 0.513 4.473 3.960 0.000 0.000 0.320 62 G C -1.123 173.811 174.900 0.056 0.000 1.137 62 G CA -0.306 44.815 45.100 0.034 0.000 0.984 62 G HN 0.363 nan 8.290 nan 0.000 0.462 63 L N 3.905 125.115 121.223 -0.022 0.000 2.287 63 L HA 0.499 4.839 4.340 0.000 0.000 0.280 63 L C -1.003 175.856 176.870 -0.018 0.000 1.055 63 L CA -1.426 53.440 54.840 0.043 0.000 0.863 63 L CB -0.306 41.779 42.059 0.043 0.000 1.245 63 L HN 0.452 nan 8.230 nan 0.000 0.432 64 Y N 5.383 125.729 120.300 0.077 0.000 2.359 64 Y HA 0.420 4.970 4.550 0.000 0.000 0.334 64 Y C 0.318 176.255 175.900 0.062 0.000 1.058 64 Y CA 0.014 58.158 58.100 0.074 0.000 1.244 64 Y CB 0.668 39.173 38.460 0.074 0.000 1.187 64 Y HN 0.403 nan 8.280 nan 0.000 0.510 65 I N 3.709 124.375 120.570 0.160 0.000 2.406 65 I HA 0.261 4.431 4.170 0.000 0.000 0.290 65 I C -0.490 175.689 176.117 0.103 0.000 0.999 65 I CA -0.688 60.678 61.300 0.110 0.000 1.124 65 I CB 1.560 39.598 38.000 0.063 0.000 1.289 65 I HN 0.555 nan 8.210 nan 0.000 0.441 66 N N 4.281 123.034 118.700 0.089 0.000 2.707 66 N HA 0.255 4.995 4.740 0.000 0.000 0.249 66 N C -1.586 173.957 175.510 0.055 0.000 1.299 66 N CA -0.134 52.961 53.050 0.073 0.000 0.769 66 N CB 1.203 39.738 38.487 0.081 0.000 1.236 66 N HN 0.542 nan 8.380 nan 0.000 0.524 67 S N 1.912 117.638 115.700 0.044 0.000 2.541 67 S HA 0.632 5.102 4.470 0.000 0.000 0.280 67 S C -2.295 172.318 174.600 0.022 0.000 1.112 67 S CA -1.434 56.786 58.200 0.033 0.000 0.925 67 S CB 1.627 64.848 63.200 0.034 0.000 1.067 67 S HN 0.333 nan 8.310 nan 0.000 0.479 68 P HA 0.305 nan 4.420 nan 0.000 0.251 68 P C 0.766 178.065 177.300 -0.001 0.000 1.223 68 P CA 0.669 63.779 63.100 0.016 0.000 0.796 68 P CB 0.016 31.736 31.700 0.033 0.000 1.068 69 G N -1.339 107.464 108.800 0.006 0.000 2.306 69 G HA2 0.348 4.308 3.960 0.000 0.000 0.262 69 G HA3 0.348 4.308 3.960 0.000 0.000 0.262 69 G C -0.446 174.466 174.900 0.020 0.000 1.263 69 G CA -0.290 44.813 45.100 0.005 0.000 1.088 69 G HN 0.541 nan 8.290 nan 0.000 0.489 70 G N -2.651 106.162 108.800 0.022 0.000 2.351 70 G HA2 0.544 4.504 3.960 0.000 0.000 0.279 70 G HA3 0.544 4.504 3.960 0.000 0.000 0.279 70 G C -0.585 174.318 174.900 0.004 0.000 1.297 70 G CA 0.542 45.652 45.100 0.017 0.000 0.886 70 G HN 1.817 nan 8.290 nan 0.000 0.493 71 V N 1.638 121.552 119.914 -0.000 0.000 2.599 71 V HA 0.136 4.256 4.120 0.000 0.000 0.300 71 V C 1.880 177.958 176.094 -0.027 0.000 1.034 71 V CA 0.453 62.746 62.300 -0.011 0.000 1.115 71 V CB 0.811 32.630 31.823 -0.007 0.000 0.934 71 V HN 0.600 nan 8.190 nan 0.000 0.485 72 I N 3.492 124.033 120.570 -0.047 0.000 2.163 72 I HA -0.183 3.987 4.170 0.000 0.000 0.240 72 I C 2.638 178.718 176.117 -0.061 0.000 1.081 72 I CA 1.803 63.051 61.300 -0.086 0.000 1.353 72 I CB -0.522 37.412 38.000 -0.109 0.000 1.054 72 I HN 0.940 nan 8.210 nan 0.000 0.407 73 T N -1.838 112.695 114.554 -0.035 0.000 2.759 73 T HA -0.143 4.207 4.350 0.000 0.000 0.269 73 T C 1.986 176.688 174.700 0.003 0.000 1.042 73 T CA 1.673 63.764 62.100 -0.015 0.000 1.140 73 T CB -0.538 68.323 68.868 -0.013 0.000 0.864 73 T HN 0.197 nan 8.240 nan 0.000 0.455 74 S N 1.602 117.303 115.700 0.002 0.000 2.348 74 S HA 0.045 4.515 4.470 0.000 0.000 0.221 74 S C 2.478 177.101 174.600 0.039 0.000 1.033 74 S CA 1.185 59.395 58.200 0.016 0.000 1.010 74 S CB -1.209 61.998 63.200 0.012 0.000 0.891 74 S HN 0.776 nan 8.310 nan 0.000 0.442 75 G N 1.535 110.354 108.800 0.032 0.000 2.422 75 G HA2 -0.131 3.829 3.960 0.000 0.000 0.218 75 G HA3 -0.131 3.829 3.960 0.000 0.000 0.218 75 G C 1.314 176.304 174.900 0.151 0.000 1.146 75 G CA 0.568 45.712 45.100 0.073 0.000 0.769 75 G HN 0.430 nan 8.290 nan 0.000 0.547 76 L N 1.542 122.836 121.223 0.119 0.000 2.141 76 L HA -0.090 4.250 4.340 0.000 0.000 0.209 76 L C 3.304 180.293 176.870 0.198 0.000 1.094 76 L CA 1.349 56.333 54.840 0.240 0.000 0.763 76 L CB -0.430 41.721 42.059 0.154 0.000 0.908 76 L HN 0.432 nan 8.230 nan 0.000 0.437 77 S N 0.195 115.956 115.700 0.101 0.000 2.382 77 S HA -0.167 4.303 4.470 0.000 0.000 0.228 77 S C 1.892 176.537 174.600 0.075 0.000 1.027 77 S CA 0.942 59.172 58.200 0.051 0.000 0.991 77 S CB -0.616 62.599 63.200 0.026 0.000 0.823 77 S HN 0.355 nan 8.310 nan 0.000 0.469 78 I N 0.498 121.140 120.570 0.120 0.000 2.163 78 I HA -0.140 4.030 4.170 0.000 0.000 0.240 78 I C 2.607 178.833 176.117 0.182 0.000 1.081 78 I CA 1.852 63.232 61.300 0.134 0.000 1.353 78 I CB -0.636 37.445 38.000 0.136 0.000 1.054 78 I HN 0.305 nan 8.210 nan 0.000 0.407 79 Y N 2.219 122.582 120.300 0.106 0.000 2.081 79 Y HA -0.345 4.205 4.550 0.000 0.000 0.280 79 Y C 2.139 178.091 175.900 0.086 0.000 1.163 79 Y CA 1.825 59.991 58.100 0.110 0.000 1.135 79 Y CB -0.753 37.834 38.460 0.212 0.000 0.970 79 Y HN 0.198 nan 8.280 nan 0.000 0.498 80 D N -0.716 119.567 120.400 -0.195 0.000 2.178 80 D HA -0.129 4.511 4.640 0.000 0.000 0.201 80 D C 2.117 178.361 176.300 -0.093 0.000 0.980 80 D CA 1.865 55.676 54.000 -0.315 0.000 0.842 80 D CB -0.327 40.344 40.800 -0.216 0.000 0.948 80 D HN 0.434 nan 8.370 nan 0.000 0.472 81 T N 0.387 114.948 114.554 0.011 0.000 2.867 81 T HA -0.060 4.290 4.350 0.000 0.000 0.268 81 T C 2.041 176.822 174.700 0.135 0.000 1.057 81 T CA 0.674 62.848 62.100 0.124 0.000 1.136 81 T CB -0.060 68.877 68.868 0.115 0.000 0.874 81 T HN 0.149 nan 8.240 nan 0.000 0.466 82 M N 1.247 120.897 119.600 0.084 0.000 2.279 82 M HA -0.030 4.450 4.480 0.000 0.000 0.264 82 M C 1.649 177.978 176.300 0.048 0.000 1.062 82 M CA 1.098 56.443 55.300 0.075 0.000 1.099 82 M CB -0.148 32.510 32.600 0.098 0.000 1.394 82 M HN 0.116 nan 8.290 nan 0.000 0.426 83 N N -1.020 117.693 118.700 0.021 0.000 2.325 83 N HA 0.021 4.761 4.740 0.000 0.000 0.182 83 N C 1.250 176.803 175.510 0.072 0.000 1.088 83 N CA 0.498 53.552 53.050 0.008 0.000 0.879 83 N CB 0.140 38.586 38.487 -0.069 0.000 0.983 83 N HN 0.245 nan 8.380 nan 0.000 0.471 84 F N 2.817 122.725 119.950 -0.070 0.000 2.234 84 F HA 0.198 4.725 4.527 0.000 0.000 0.296 84 F C 1.059 176.840 175.800 -0.031 0.000 1.089 84 F CA -0.052 57.917 58.000 -0.052 0.000 1.343 84 F CB -0.084 38.888 39.000 -0.048 0.000 1.040 84 F HN -0.174 nan 8.300 nan 0.000 0.498 85 I N -1.172 119.348 120.570 -0.084 0.000 2.886 85 I HA 0.261 4.431 4.170 0.000 0.000 0.299 85 I C 1.307 177.346 176.117 -0.129 0.000 1.044 85 I CA -0.745 60.449 61.300 -0.177 0.000 1.310 85 I CB 0.901 38.865 38.000 -0.058 0.000 1.441 85 I HN -0.036 nan 8.210 nan 0.000 0.578 86 R N 1.225 121.647 120.500 -0.131 0.000 2.062 86 R HA 0.144 4.484 4.340 0.000 0.000 0.229 86 R C -1.505 174.763 176.300 -0.054 0.000 1.128 86 R CA 0.418 56.463 56.100 -0.092 0.000 0.960 86 R CB -1.900 28.344 30.300 -0.093 0.000 0.855 86 R HN 0.543 nan 8.270 nan 0.000 0.432 87 P HA -0.012 nan 4.420 nan 0.000 0.270 87 P C -0.912 176.381 177.300 -0.012 0.000 1.223 87 P CA 0.214 63.300 63.100 -0.024 0.000 0.785 87 P CB 0.359 32.047 31.700 -0.020 0.000 0.923 88 D N 0.276 120.673 120.400 -0.004 0.000 2.350 88 D HA 0.146 4.786 4.640 0.000 0.000 0.249 88 D C -0.427 175.879 176.300 0.009 0.000 1.119 88 D CA 0.138 54.138 54.000 -0.000 0.000 0.886 88 D CB 0.523 41.324 40.800 0.001 0.000 1.195 88 D HN -0.074 nan 8.370 nan 0.000 0.437 89 V N 2.543 122.462 119.914 0.008 0.000 2.294 89 V HA 0.115 4.235 4.120 0.000 0.000 0.272 89 V C 0.563 176.655 176.094 -0.003 0.000 1.027 89 V CA -0.576 61.733 62.300 0.016 0.000 0.823 89 V CB 1.127 32.968 31.823 0.029 0.000 1.030 89 V HN 0.473 nan 8.190 nan 0.000 0.457 90 S N 4.507 120.210 115.700 0.004 0.000 2.548 90 S HA 0.446 4.916 4.470 0.000 0.000 0.277 90 S C 0.345 174.921 174.600 -0.040 0.000 1.315 90 S CA -0.260 57.938 58.200 -0.004 0.000 1.050 90 S CB 0.606 63.864 63.200 0.097 0.000 0.918 90 S HN 0.920 nan 8.310 nan 0.000 0.497 91 T N 2.644 117.151 114.554 -0.079 0.000 2.807 91 T HA 0.707 5.057 4.350 0.000 0.000 0.279 91 T C -0.734 173.931 174.700 -0.058 0.000 0.993 91 T CA -0.762 61.288 62.100 -0.083 0.000 0.970 91 T CB 0.735 69.556 68.868 -0.077 0.000 0.950 91 T HN 0.388 nan 8.240 nan 0.000 0.441 92 I N 2.317 122.815 120.570 -0.119 0.000 2.439 92 I HA 0.367 4.537 4.170 0.000 0.000 0.285 92 I C 0.139 176.270 176.117 0.022 0.000 1.021 92 I CA -0.734 60.526 61.300 -0.067 0.000 1.091 92 I CB 1.535 39.324 38.000 -0.352 0.000 1.242 92 I HN 0.891 nan 8.210 nan 0.000 0.439 93 C N 8.711 128.048 119.300 0.062 0.000 2.415 93 C HA 0.765 5.225 4.460 0.000 0.000 0.369 93 C C 0.231 175.287 174.990 0.110 0.000 1.279 93 C CA -0.499 58.563 59.018 0.074 0.000 1.886 93 C CB -1.275 26.489 27.740 0.041 0.000 2.468 93 C HN 0.746 nan 8.230 nan 0.000 0.553 94 I N 5.120 125.766 120.570 0.127 0.000 2.498 94 I HA 0.752 4.922 4.170 0.000 0.000 0.290 94 I C 0.612 176.786 176.117 0.095 0.000 1.032 94 I CA 0.183 61.560 61.300 0.128 0.000 1.073 94 I CB 1.645 39.745 38.000 0.166 0.000 1.251 94 I HN 0.945 nan 8.210 nan 0.000 0.426 95 G N 5.161 114.012 108.800 0.085 0.000 5.452 95 G HA2 -0.305 3.655 3.960 0.000 0.000 0.310 95 G HA3 -0.305 3.655 3.960 0.000 0.000 0.310 95 G C 0.021 174.960 174.900 0.064 0.000 1.392 95 G CA 0.869 46.010 45.100 0.070 0.000 0.942 95 G HN 1.288 nan 8.290 nan 0.000 0.776 96 Q N -0.894 118.941 119.800 0.059 0.000 2.578 96 Q HA 0.682 5.022 4.340 0.000 0.000 0.284 96 Q C -1.252 174.768 176.000 0.033 0.000 0.960 96 Q CA -0.274 55.557 55.803 0.048 0.000 0.809 96 Q CB 1.586 30.357 28.738 0.055 0.000 1.462 96 Q HN 1.992 nan 8.270 nan 0.000 0.392 97 A N 1.110 123.936 122.820 0.009 0.000 2.605 97 A HA 0.802 5.122 4.320 0.000 0.000 0.293 97 A C -1.065 176.488 177.584 -0.053 0.000 1.216 97 A CA 0.025 52.057 52.037 -0.009 0.000 0.742 97 A CB 0.889 19.883 19.000 -0.009 0.000 1.170 97 A HN 0.889 nan 8.150 nan 0.000 0.443 98 A N 1.798 124.579 122.820 -0.065 0.000 2.330 98 A HA 0.915 5.235 4.320 0.000 0.000 0.327 98 A C 0.972 178.450 177.584 -0.177 0.000 1.155 98 A CA 0.418 52.363 52.037 -0.154 0.000 0.803 98 A CB 0.584 19.499 19.000 -0.143 0.000 1.208 98 A HN 2.767 nan 8.150 nan 0.000 0.477 99 A N 1.653 124.298 122.820 -0.292 0.000 5.175 99 A HA -0.343 3.977 4.320 0.000 0.000 0.332 99 A C 1.678 179.232 177.584 -0.051 0.000 1.800 99 A CA 2.562 54.438 52.037 -0.269 0.000 0.707 99 A CB -1.784 16.999 19.000 -0.361 0.000 1.405 99 A HN 1.821 nan 8.150 nan 0.000 0.388 100 M N 0.647 120.234 119.600 -0.022 0.000 2.202 100 M HA 0.013 4.493 4.480 0.000 0.000 0.262 100 M C 1.978 178.334 176.300 0.095 0.000 1.063 100 M CA 2.692 58.008 55.300 0.027 0.000 1.097 100 M CB -1.313 31.281 32.600 -0.009 0.000 1.382 100 M HN 0.982 nan 8.290 nan 0.000 0.413 101 G N -1.238 107.585 108.800 0.038 0.000 2.402 101 G HA2 -0.068 3.892 3.960 0.000 0.000 0.216 101 G HA3 -0.068 3.892 3.960 0.000 0.000 0.216 101 G C 1.530 176.451 174.900 0.034 0.000 1.162 101 G CA 0.863 45.986 45.100 0.039 0.000 0.777 101 G HN 0.621 nan 8.290 nan 0.000 0.539 102 A N 0.191 123.016 122.820 0.008 0.000 1.969 102 A HA 0.148 4.468 4.320 0.000 0.000 0.218 102 A C 2.108 179.702 177.584 0.017 0.000 1.169 102 A CA 1.322 53.352 52.037 -0.013 0.000 0.635 102 A CB -0.478 18.486 19.000 -0.061 0.000 0.810 102 A HN 0.373 nan 8.150 nan 0.000 0.445 103 F N 0.709 120.609 119.950 -0.084 0.000 2.095 103 F HA -0.166 4.361 4.527 0.000 0.000 0.298 103 F C 1.906 177.636 175.800 -0.117 0.000 1.104 103 F CA 1.839 59.778 58.000 -0.103 0.000 1.232 103 F CB -0.245 38.692 39.000 -0.105 0.000 0.987 103 F HN 0.143 nan 8.300 nan 0.000 0.475 104 L N -0.486 120.772 121.223 0.059 0.000 2.046 104 L HA -0.206 4.134 4.340 0.000 0.000 0.208 104 L C 2.435 179.249 176.870 -0.092 0.000 1.077 104 L CA 0.897 55.729 54.840 -0.014 0.000 0.747 104 L CB -0.847 41.270 42.059 0.097 0.000 0.896 104 L HN 0.292 nan 8.230 nan 0.000 0.432 105 L N 0.329 121.511 121.223 -0.067 0.000 1.990 105 L HA -0.257 4.083 4.340 0.000 0.000 0.213 105 L C 2.842 179.631 176.870 -0.135 0.000 1.072 105 L CA 2.387 57.180 54.840 -0.079 0.000 0.755 105 L CB -0.741 41.285 42.059 -0.055 0.000 0.889 105 L HN 0.389 nan 8.230 nan 0.000 0.432 106 S N -2.187 113.407 115.700 -0.178 0.000 2.440 106 S HA -0.208 4.262 4.470 0.000 0.000 0.238 106 S C 1.946 176.394 174.600 -0.253 0.000 1.010 106 S CA 1.163 59.239 58.200 -0.207 0.000 0.972 106 S CB -1.566 61.501 63.200 -0.222 0.000 0.774 106 S HN 0.578 nan 8.310 nan 0.000 0.501 107 C N 1.740 120.856 119.300 -0.305 0.000 2.539 107 C HA 0.373 4.833 4.460 0.000 0.000 0.268 107 C C 1.911 176.851 174.990 -0.082 0.000 1.395 107 C CA -0.682 58.197 59.018 -0.232 0.000 1.757 107 C CB -1.881 25.701 27.740 -0.264 0.000 1.851 107 C HN 0.749 nan 8.230 nan 0.000 0.545 108 G N 0.519 109.259 108.800 -0.100 0.000 2.720 108 G HA2 0.377 4.337 3.960 0.000 0.000 0.237 108 G HA3 0.377 4.337 3.960 0.000 0.000 0.237 108 G C 0.254 175.102 174.900 -0.087 0.000 1.239 108 G CA 0.245 45.295 45.100 -0.083 0.000 0.847 108 G HN 0.692 nan 8.290 nan 0.000 0.593 109 A N 1.350 124.126 122.820 -0.074 0.000 2.566 109 A HA 0.275 4.595 4.320 0.000 0.000 0.245 109 A C 0.873 178.392 177.584 -0.108 0.000 1.056 109 A CA 0.040 52.037 52.037 -0.067 0.000 0.757 109 A CB 0.095 19.066 19.000 -0.048 0.000 0.979 109 A HN 0.523 nan 8.150 nan 0.000 0.508 110 K N 1.677 122.026 120.400 -0.086 0.000 2.511 110 K HA 0.185 4.505 4.320 0.000 0.000 0.280 110 K C 1.393 177.926 176.600 -0.112 0.000 1.008 110 K CA 1.262 57.489 56.287 -0.099 0.000 1.050 110 K CB -0.027 32.434 32.500 -0.066 0.000 0.889 110 K HN 1.667 nan 8.250 nan 0.000 0.484 111 G N 2.747 111.457 108.800 -0.149 0.000 2.225 111 G HA2 -0.325 3.635 3.960 0.000 0.000 0.254 111 G HA3 -0.325 3.635 3.960 0.000 0.000 0.254 111 G C 0.351 175.097 174.900 -0.256 0.000 0.988 111 G CA 0.382 45.398 45.100 -0.141 0.000 0.625 111 G HN 0.549 nan 8.290 nan 0.000 0.527 112 K N 0.180 120.361 120.400 -0.366 0.000 2.758 112 K HA 0.273 4.593 4.320 0.000 0.000 0.208 112 K C 0.312 176.348 176.600 -0.940 0.000 1.091 112 K CA -0.400 55.518 56.287 -0.614 0.000 1.059 112 K CB 0.769 33.174 32.500 -0.157 0.000 0.801 112 K HN 0.238 nan 8.250 nan 0.000 0.470 113 R N 0.867 120.810 120.500 -0.928 0.000 2.246 113 R HA 0.389 4.729 4.340 0.000 0.000 0.332 113 R C -0.814 175.056 176.300 -0.715 0.000 0.974 113 R CA -0.369 55.360 56.100 -0.619 0.000 0.837 113 R CB 0.559 30.665 30.300 -0.324 0.000 1.145 113 R HN -0.060 nan 8.270 nan 0.000 0.467 114 F N -0.124 119.786 119.950 -0.068 0.000 2.661 114 F HA 0.660 5.187 4.527 0.000 0.000 0.347 114 F C 0.497 176.268 175.800 -0.048 0.000 1.086 114 F CA -1.056 56.910 58.000 -0.056 0.000 1.016 114 F CB 1.870 40.831 39.000 -0.064 0.000 1.368 114 F HN 0.287 nan 8.300 nan 0.000 0.505 115 S N 0.247 116.068 115.700 0.202 0.000 2.556 115 S HA 0.551 5.021 4.470 0.000 0.000 0.280 115 S C -1.488 173.160 174.600 0.080 0.000 1.141 115 S CA -0.777 57.485 58.200 0.103 0.000 0.883 115 S CB 0.585 63.816 63.200 0.052 0.000 1.103 115 S HN 0.604 nan 8.310 nan 0.000 0.453 116 L N 5.231 126.497 121.223 0.071 0.000 2.452 116 L HA 0.350 4.690 4.340 0.000 0.000 0.267 116 L C -0.907 175.955 176.870 -0.013 0.000 1.188 116 L CA -1.831 53.036 54.840 0.045 0.000 0.821 116 L CB 0.514 42.622 42.059 0.081 0.000 1.102 116 L HN 0.614 nan 8.230 nan 0.000 0.470 117 P HA -0.232 nan 4.420 nan 0.000 0.218 117 P C 0.745 177.790 177.300 -0.424 0.000 1.150 117 P CA 1.756 64.683 63.100 -0.288 0.000 0.841 117 P CB 0.045 31.503 31.700 -0.404 0.000 0.784 118 H N -1.772 117.311 119.070 0.022 0.000 2.592 118 H HA 0.309 4.865 4.556 0.000 0.000 0.279 118 H C 0.635 175.974 175.328 0.018 0.000 1.089 118 H CA -0.204 55.853 56.048 0.016 0.000 1.150 118 H CB 0.274 30.043 29.762 0.012 0.000 1.575 118 H HN 0.111 nan 8.280 nan 0.000 0.547 119 S N 1.779 117.529 115.700 0.084 0.000 2.584 119 S HA 0.237 4.707 4.470 0.000 0.000 0.270 119 S C 0.912 175.540 174.600 0.047 0.000 1.346 119 S CA -0.459 57.782 58.200 0.068 0.000 1.018 119 S CB 1.062 64.294 63.200 0.054 0.000 0.899 119 S HN 0.564 nan 8.310 nan 0.000 0.542 120 R N 0.069 120.596 120.500 0.045 0.000 2.599 120 R HA 0.737 5.077 4.340 0.000 0.000 0.295 120 R C -1.760 174.548 176.300 0.015 0.000 0.963 120 R CA -0.690 55.434 56.100 0.040 0.000 0.883 120 R CB 0.586 30.934 30.300 0.079 0.000 1.171 120 R HN 0.371 nan 8.270 nan 0.000 0.450 121 I N 3.298 123.845 120.570 -0.039 0.000 2.530 121 I HA 0.498 4.668 4.170 0.000 0.000 0.297 121 I C -0.345 175.645 176.117 -0.210 0.000 1.011 121 I CA -0.795 60.442 61.300 -0.106 0.000 1.107 121 I CB 2.037 39.964 38.000 -0.121 0.000 1.285 121 I HN 0.678 nan 8.210 nan 0.000 0.436 122 M N 7.537 126.975 119.600 -0.271 0.000 2.433 122 M HA 0.635 5.115 4.480 0.000 0.000 0.290 122 M C -1.941 174.137 176.300 -0.370 0.000 1.173 122 M CA -0.584 54.442 55.300 -0.456 0.000 0.905 122 M CB 2.342 34.484 32.600 -0.764 0.000 1.692 122 M HN 0.595 nan 8.290 nan 0.000 0.462 123 I N 1.756 122.144 120.570 -0.303 0.000 2.730 123 I HA 0.757 4.927 4.170 0.000 0.000 0.298 123 I C -1.206 174.884 176.117 -0.045 0.000 1.089 123 I CA -0.546 60.659 61.300 -0.158 0.000 1.041 123 I CB 2.555 40.554 38.000 -0.001 0.000 1.235 123 I HN 0.913 nan 8.210 nan 0.000 0.423 124 H N 2.155 121.214 119.070 -0.018 0.000 2.967 124 H HA 0.367 4.923 4.556 0.000 0.000 0.318 124 H C -1.716 173.603 175.328 -0.015 0.000 1.375 124 H CA -1.212 54.827 56.048 -0.015 0.000 1.132 124 H CB 1.288 31.025 29.762 -0.041 0.000 1.848 124 H HN 0.808 nan 8.280 nan 0.000 0.524 125 Q N 0.353 120.216 119.800 0.105 0.000 2.471 125 Q HA 0.413 4.753 4.340 0.000 0.000 0.223 125 Q C -2.551 173.401 176.000 -0.080 0.000 1.045 125 Q CA -1.733 54.075 55.803 0.009 0.000 0.956 125 Q CB 0.060 28.780 28.738 -0.030 0.000 1.249 125 Q HN 0.324 nan 8.270 nan 0.000 0.549 126 P HA 0.110 nan 4.420 nan 0.000 0.271 126 P C -1.230 175.995 177.300 -0.125 0.000 1.218 126 P CA -0.000 63.051 63.100 -0.081 0.000 0.780 126 P CB 0.490 32.153 31.700 -0.060 0.000 0.901 127 L N 1.595 122.748 121.223 -0.117 0.000 2.341 127 L HA 0.900 5.240 4.340 0.000 0.000 0.267 127 L C 0.815 177.648 176.870 -0.062 0.000 1.009 127 L CA 0.071 54.846 54.840 -0.108 0.000 0.819 127 L CB 2.163 44.145 42.059 -0.129 0.000 1.323 127 L HN 0.596 nan 8.230 nan 0.000 0.425 128 G N -0.189 108.581 108.800 -0.050 0.000 2.428 128 G HA2 0.657 4.617 3.960 0.000 0.000 0.305 128 G HA3 0.657 4.617 3.960 0.000 0.000 0.305 128 G C -1.541 173.343 174.900 -0.028 0.000 1.260 128 G CA 0.004 45.084 45.100 -0.035 0.000 0.853 128 G HN 0.857 nan 8.290 nan 0.000 0.480 129 G N -1.647 107.140 108.800 -0.022 0.000 2.698 129 G HA2 0.882 4.842 3.960 0.000 0.000 0.293 129 G HA3 0.882 4.842 3.960 0.000 0.000 0.293 129 G C -1.208 173.682 174.900 -0.016 0.000 1.437 129 G CA 0.480 45.569 45.100 -0.018 0.000 0.852 129 G HN 1.904 nan 8.290 nan 0.000 0.499 130 A N 0.412 123.224 122.820 -0.014 0.000 2.488 130 A HA 0.865 5.185 4.320 0.000 0.000 0.298 130 A C -0.843 176.735 177.584 -0.010 0.000 1.044 130 A CA -0.488 51.542 52.037 -0.012 0.000 0.693 130 A CB 2.160 21.152 19.000 -0.013 0.000 1.272 130 A HN 0.849 nan 8.150 nan 0.000 0.402 131 Q N 1.032 120.826 119.800 -0.009 0.000 2.416 131 Q HA 0.660 5.000 4.340 0.000 0.000 0.281 131 Q C -0.079 175.917 176.000 -0.007 0.000 1.067 131 Q CA 0.113 55.911 55.803 -0.007 0.000 0.809 131 Q CB 2.385 31.119 28.738 -0.007 0.000 1.418 131 Q HN 2.334 nan 8.270 nan 0.000 0.411 132 G N 1.415 110.211 108.800 -0.006 0.000 2.250 132 G HA2 -0.106 3.855 3.960 0.000 0.000 0.252 132 G HA3 -0.106 3.855 3.960 0.000 0.000 0.252 132 G C -1.359 173.538 174.900 -0.005 0.000 1.325 132 G CA -0.863 44.234 45.100 -0.005 0.000 1.091 132 G HN 0.568 nan 8.290 nan 0.000 0.476 133 Q N -0.024 119.773 119.800 -0.005 0.000 2.417 133 Q HA 0.487 4.827 4.340 0.000 0.000 0.241 133 Q C 1.791 177.788 176.000 -0.005 0.000 1.008 133 Q CA 0.136 55.936 55.803 -0.005 0.000 0.901 133 Q CB 1.240 29.975 28.738 -0.004 0.000 1.259 133 Q HN 1.119 nan 8.270 nan 0.000 0.489 134 A N 1.589 124.406 122.820 -0.005 0.000 1.917 134 A HA -0.230 4.090 4.320 0.000 0.000 0.219 134 A C 2.170 179.751 177.584 -0.005 0.000 1.182 134 A CA 2.214 54.248 52.037 -0.005 0.000 0.633 134 A CB -0.566 18.431 19.000 -0.005 0.000 0.819 134 A HN 0.723 nan 8.150 nan 0.000 0.448 135 S N -0.016 115.681 115.700 -0.005 0.000 2.370 135 S HA -0.160 4.310 4.470 0.000 0.000 0.226 135 S C 1.616 176.212 174.600 -0.006 0.000 1.033 135 S CA 1.497 59.694 58.200 -0.005 0.000 1.011 135 S CB -0.414 62.783 63.200 -0.004 0.000 0.852 135 S HN 0.664 nan 8.310 nan 0.000 0.457 136 D N 1.003 121.400 120.400 -0.006 0.000 2.149 136 D HA 0.037 4.677 4.640 0.000 0.000 0.201 136 D C 1.906 178.201 176.300 -0.007 0.000 0.972 136 D CA 0.700 54.696 54.000 -0.006 0.000 0.835 136 D CB -0.268 40.528 40.800 -0.006 0.000 0.966 136 D HN 0.361 nan 8.370 nan 0.000 0.476 137 I N 1.374 121.940 120.570 -0.007 0.000 2.226 137 I HA -0.253 3.917 4.170 0.000 0.000 0.245 137 I C 2.611 178.722 176.117 -0.009 0.000 1.100 137 I CA 1.127 62.422 61.300 -0.009 0.000 1.374 137 I CB -0.184 37.811 38.000 -0.008 0.000 1.057 137 I HN 0.010 nan 8.210 nan 0.000 0.413 138 E N 1.677 121.872 120.200 -0.008 0.000 2.047 138 E HA -0.220 4.130 4.350 0.000 0.000 0.191 138 E C 2.334 178.929 176.600 -0.008 0.000 0.987 138 E CA 1.317 57.713 56.400 -0.008 0.000 0.799 138 E CB -0.061 29.635 29.700 -0.007 0.000 0.752 138 E HN 0.448 nan 8.360 nan 0.000 0.449 139 I N 0.947 121.513 120.570 -0.008 0.000 2.163 139 I HA -0.300 3.870 4.170 0.000 0.000 0.243 139 I C 2.482 178.594 176.117 -0.010 0.000 1.085 139 I CA 1.146 62.441 61.300 -0.008 0.000 1.347 139 I CB -0.240 37.756 38.000 -0.007 0.000 1.044 139 I HN 0.241 nan 8.210 nan 0.000 0.408 140 I N -0.266 120.298 120.570 -0.010 0.000 2.226 140 I HA -0.315 3.855 4.170 0.000 0.000 0.245 140 I C 2.776 178.885 176.117 -0.014 0.000 1.100 140 I CA 1.329 62.622 61.300 -0.012 0.000 1.374 140 I CB -0.360 37.633 38.000 -0.013 0.000 1.057 140 I HN 0.218 nan 8.210 nan 0.000 0.413 141 S N 1.051 116.743 115.700 -0.014 0.000 2.359 141 S HA -0.200 4.270 4.470 0.000 0.000 0.224 141 S C 1.879 176.470 174.600 -0.014 0.000 1.035 141 S CA 1.810 60.001 58.200 -0.015 0.000 1.018 141 S CB -0.278 62.914 63.200 -0.013 0.000 0.876 141 S HN 0.405 nan 8.310 nan 0.000 0.448 142 N N 1.216 119.909 118.700 -0.012 0.000 2.104 142 N HA -0.115 4.625 4.740 0.000 0.000 0.190 142 N C 1.752 177.255 175.510 -0.011 0.000 1.024 142 N CA 1.521 54.565 53.050 -0.010 0.000 0.853 142 N CB -0.693 37.789 38.487 -0.008 0.000 1.008 142 N HN 0.545 nan 8.380 nan 0.000 0.424 143 E N 1.194 121.386 120.200 -0.012 0.000 2.072 143 E HA -0.046 4.304 4.350 0.000 0.000 0.191 143 E C 1.947 178.536 176.600 -0.018 0.000 0.985 143 E CA 0.631 57.023 56.400 -0.014 0.000 0.801 143 E CB -0.424 29.268 29.700 -0.014 0.000 0.750 143 E HN 0.445 nan 8.360 nan 0.000 0.452 144 I N -0.238 120.320 120.570 -0.021 0.000 2.315 144 I HA -0.214 3.956 4.170 0.000 0.000 0.248 144 I C 1.910 178.011 176.117 -0.027 0.000 1.117 144 I CA 0.976 62.259 61.300 -0.027 0.000 1.404 144 I CB 0.022 38.005 38.000 -0.029 0.000 1.071 144 I HN 0.181 nan 8.210 nan 0.000 0.419 145 L N 0.519 121.730 121.223 -0.021 0.000 2.141 145 L HA -0.186 4.154 4.340 0.000 0.000 0.209 145 L C 2.750 179.612 176.870 -0.014 0.000 1.094 145 L CA 1.070 55.900 54.840 -0.017 0.000 0.763 145 L CB -0.612 41.439 42.059 -0.013 0.000 0.908 145 L HN 0.278 nan 8.230 nan 0.000 0.437 146 R N 0.623 121.115 120.500 -0.013 0.000 2.075 146 R HA -0.147 4.193 4.340 0.000 0.000 0.232 146 R C 2.280 178.573 176.300 -0.012 0.000 1.126 146 R CA 1.292 57.387 56.100 -0.008 0.000 0.963 146 R CB -0.151 30.145 30.300 -0.007 0.000 0.858 146 R HN 0.318 nan 8.270 nan 0.000 0.435 147 L N 0.756 121.964 121.223 -0.024 0.000 2.201 147 L HA -0.141 4.199 4.340 0.000 0.000 0.212 147 L C 2.667 179.509 176.870 -0.047 0.000 1.105 147 L CA 1.254 56.070 54.840 -0.041 0.000 0.775 147 L CB -0.385 41.641 42.059 -0.055 0.000 0.913 147 L HN 0.264 nan 8.230 nan 0.000 0.440 148 K N 0.485 120.865 120.400 -0.033 0.000 2.001 148 K HA -0.138 4.182 4.320 0.000 0.000 0.208 148 K C 2.076 178.673 176.600 -0.006 0.000 1.048 148 K CA 1.487 57.760 56.287 -0.024 0.000 0.932 148 K CB -0.339 32.150 32.500 -0.019 0.000 0.715 148 K HN 0.267 nan 8.250 nan 0.000 0.437 149 G N 1.640 110.440 108.800 0.000 0.000 2.422 149 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 149 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 149 G C 1.417 176.332 174.900 0.025 0.000 1.146 149 G CA 0.833 45.941 45.100 0.013 0.000 0.769 149 G HN 0.307 nan 8.290 nan 0.000 0.547 150 L N 0.516 121.751 121.223 0.019 0.000 1.994 150 L HA 0.022 4.362 4.340 0.000 0.000 0.208 150 L C 2.878 179.789 176.870 0.068 0.000 1.071 150 L CA 1.797 56.662 54.840 0.041 0.000 0.745 150 L CB -0.423 41.651 42.059 0.027 0.000 0.892 150 L HN 0.232 nan 8.230 nan 0.000 0.431 151 M N -0.900 118.711 119.600 0.018 0.000 2.099 151 M HA -0.217 4.263 4.480 0.000 0.000 0.262 151 M C 2.111 178.511 176.300 0.167 0.000 1.067 151 M CA 2.087 57.427 55.300 0.066 0.000 1.124 151 M CB -0.832 31.677 32.600 -0.153 0.000 1.353 151 M HN 0.424 nan 8.290 nan 0.000 0.410 152 N N -0.007 118.748 118.700 0.092 0.000 2.061 152 N HA -0.181 4.559 4.740 0.000 0.000 0.193 152 N C 1.848 177.410 175.510 0.086 0.000 1.030 152 N CA 1.570 54.675 53.050 0.092 0.000 0.856 152 N CB -0.121 38.401 38.487 0.058 0.000 1.023 152 N HN 0.251 nan 8.380 nan 0.000 0.424 153 S N 1.177 116.923 115.700 0.075 0.000 2.353 153 S HA -0.116 4.354 4.470 0.000 0.000 0.222 153 S C 1.911 176.551 174.600 0.066 0.000 1.035 153 S CA 1.029 59.267 58.200 0.062 0.000 1.025 153 S CB -0.310 62.926 63.200 0.061 0.000 0.902 153 S HN 0.231 nan 8.310 nan 0.000 0.440 154 I N 0.886 121.517 120.570 0.102 0.000 2.286 154 I HA -0.125 4.045 4.170 0.000 0.000 0.248 154 I C 2.199 178.304 176.117 -0.019 0.000 1.115 154 I CA 0.576 61.909 61.300 0.056 0.000 1.392 154 I CB -0.321 37.731 38.000 0.087 0.000 1.065 154 I HN 0.306 nan 8.210 nan 0.000 0.418 155 L N 0.848 122.105 121.223 0.057 0.000 2.083 155 L HA -0.131 4.209 4.340 0.000 0.000 0.209 155 L C 2.617 179.497 176.870 0.018 0.000 1.083 155 L CA 1.985 56.847 54.840 0.036 0.000 0.752 155 L CB -1.140 41.005 42.059 0.143 0.000 0.899 155 L HN 0.196 nan 8.230 nan 0.000 0.433 156 A N -1.418 121.416 122.820 0.022 0.000 1.872 156 A HA -0.241 4.079 4.320 0.000 0.000 0.214 156 A C 2.265 179.831 177.584 -0.030 0.000 1.187 156 A CA 1.454 53.486 52.037 -0.007 0.000 0.614 156 A CB -0.553 18.449 19.000 0.002 0.000 0.826 156 A HN 0.523 nan 8.150 nan 0.000 0.442 157 Q N -0.252 119.536 119.800 -0.020 0.000 2.084 157 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 157 Q C 1.502 177.473 176.000 -0.048 0.000 0.978 157 Q CA 1.880 57.668 55.803 -0.025 0.000 0.844 157 Q CB -0.176 28.559 28.738 -0.004 0.000 0.898 157 Q HN 0.623 nan 8.270 nan 0.000 0.426 158 N N 0.021 118.677 118.700 -0.073 0.000 2.216 158 N HA -0.096 4.644 4.740 0.000 0.000 0.183 158 N C 1.859 177.319 175.510 -0.084 0.000 1.017 158 N CA 1.533 54.524 53.050 -0.098 0.000 0.861 158 N CB -0.105 38.280 38.487 -0.169 0.000 0.986 158 N HN 0.378 nan 8.380 nan 0.000 0.428 159 S N -1.345 114.311 115.700 -0.074 0.000 2.439 159 S HA 0.239 4.709 4.470 0.000 0.000 0.224 159 S C 1.516 176.046 174.600 -0.117 0.000 1.029 159 S CA 0.792 58.940 58.200 -0.086 0.000 0.946 159 S CB 0.284 63.431 63.200 -0.089 0.000 0.797 159 S HN 0.372 nan 8.310 nan 0.000 0.504 160 G N 0.595 109.333 108.800 -0.103 0.000 2.159 160 G HA2 -0.165 3.795 3.960 0.000 0.000 0.227 160 G HA3 -0.165 3.795 3.960 0.000 0.000 0.227 160 G C -0.085 174.742 174.900 -0.121 0.000 0.986 160 G CA -0.011 45.031 45.100 -0.096 0.000 0.651 160 G HN 0.505 nan 8.290 nan 0.000 0.523 161 Q N 0.664 120.369 119.800 -0.158 0.000 2.249 161 Q HA 0.604 4.944 4.340 0.000 0.000 0.226 161 Q C 0.853 176.800 176.000 -0.089 0.000 0.983 161 Q CA 0.319 56.017 55.803 -0.174 0.000 0.930 161 Q CB 1.392 29.964 28.738 -0.277 0.000 1.193 161 Q HN 0.780 nan 8.270 nan 0.000 0.508 162 S N -0.404 115.255 115.700 -0.068 0.000 2.610 162 S HA 0.244 4.714 4.470 0.000 0.000 0.273 162 S C 1.230 175.820 174.600 -0.016 0.000 1.274 162 S CA -0.705 57.474 58.200 -0.035 0.000 1.023 162 S CB 0.627 63.810 63.200 -0.029 0.000 0.962 162 S HN 0.662 nan 8.310 nan 0.000 0.523 163 L N 0.919 122.139 121.223 -0.004 0.000 2.081 163 L HA -0.189 4.152 4.340 0.000 0.000 0.212 163 L C 2.342 179.218 176.870 0.010 0.000 1.080 163 L CA 1.818 56.664 54.840 0.009 0.000 0.754 163 L CB -0.495 41.570 42.059 0.010 0.000 0.893 163 L HN 0.779 nan 8.230 nan 0.000 0.433 164 E N -1.027 119.173 120.200 0.001 0.000 2.150 164 E HA -0.259 4.091 4.350 0.000 0.000 0.193 164 E C 1.898 178.497 176.600 -0.002 0.000 0.985 164 E CA 0.803 57.202 56.400 -0.001 0.000 0.814 164 E CB -0.113 29.583 29.700 -0.006 0.000 0.752 164 E HN 0.378 nan 8.360 nan 0.000 0.466 165 Q N 0.385 120.184 119.800 -0.002 0.000 2.049 165 Q HA -0.058 4.282 4.340 0.000 0.000 0.198 165 Q C 1.897 177.922 176.000 0.040 0.000 0.971 165 Q CA 1.101 56.906 55.803 0.004 0.000 0.833 165 Q CB -0.088 28.642 28.738 -0.014 0.000 0.896 165 Q HN 0.192 nan 8.270 nan 0.000 0.434 166 I N 0.778 121.384 120.570 0.061 0.000 2.163 166 I HA -0.252 3.918 4.170 0.000 0.000 0.243 166 I C 2.206 178.364 176.117 0.068 0.000 1.085 166 I CA 1.548 62.917 61.300 0.114 0.000 1.347 166 I CB -1.743 36.318 38.000 0.101 0.000 1.044 166 I HN 0.336 nan 8.210 nan 0.000 0.408 167 A N 0.869 123.711 122.820 0.036 0.000 1.902 167 A HA -0.220 4.100 4.320 0.000 0.000 0.217 167 A C 2.361 179.942 177.584 -0.004 0.000 1.181 167 A CA 1.629 53.676 52.037 0.018 0.000 0.623 167 A CB -0.469 18.537 19.000 0.010 0.000 0.818 167 A HN 0.400 nan 8.150 nan 0.000 0.443 168 K N -0.457 119.932 120.400 -0.019 0.000 2.057 168 K HA -0.106 4.214 4.320 0.000 0.000 0.206 168 K C 1.396 177.937 176.600 -0.098 0.000 1.050 168 K CA 1.337 57.595 56.287 -0.049 0.000 0.935 168 K CB -0.226 32.243 32.500 -0.052 0.000 0.715 168 K HN 0.382 nan 8.250 nan 0.000 0.439 169 D N 0.380 120.701 120.400 -0.131 0.000 2.224 169 D HA -0.092 4.548 4.640 0.000 0.000 0.205 169 D C 1.722 177.927 176.300 -0.158 0.000 0.965 169 D CA 1.451 55.263 54.000 -0.315 0.000 0.852 169 D CB -0.009 40.538 40.800 -0.423 0.000 0.947 169 D HN 0.336 nan 8.370 nan 0.000 0.494 170 T N -2.144 112.402 114.554 -0.012 0.000 3.144 170 T HA 0.009 4.359 4.350 0.000 0.000 0.249 170 T C 1.242 175.967 174.700 0.042 0.000 1.089 170 T CA 0.004 62.141 62.100 0.061 0.000 0.989 170 T CB 0.444 69.369 68.868 0.095 0.000 0.992 170 T HN -0.197 nan 8.240 nan 0.000 0.540 171 D N 1.916 122.316 120.400 -0.000 0.000 2.104 171 D HA -0.062 4.578 4.640 0.000 0.000 0.194 171 D C 1.059 177.362 176.300 0.005 0.000 0.994 171 D CA 1.186 55.182 54.000 -0.006 0.000 0.830 171 D CB 0.299 41.086 40.800 -0.021 0.000 0.959 171 D HN 0.516 nan 8.370 nan 0.000 0.452 172 R N -0.430 120.085 120.500 0.025 0.000 2.905 172 R HA 0.329 4.669 4.340 0.000 0.000 0.260 172 R C -1.030 175.336 176.300 0.109 0.000 1.086 172 R CA -0.956 55.175 56.100 0.051 0.000 0.978 172 R CB 0.696 31.023 30.300 0.045 0.000 1.215 172 R HN -0.081 nan 8.270 nan 0.000 0.480 173 D N 1.301 121.784 120.400 0.138 0.000 2.533 173 D HA -0.058 4.582 4.640 0.000 0.000 0.236 173 D C -0.878 175.511 176.300 0.147 0.000 1.137 173 D CA 1.002 55.067 54.000 0.108 0.000 0.867 173 D CB 0.208 41.078 40.800 0.115 0.000 1.170 173 D HN 0.172 nan 8.370 nan 0.000 0.474 174 F N 4.392 124.235 119.950 -0.178 0.000 2.552 174 F HA 0.267 4.794 4.527 0.000 0.000 0.369 174 F C -1.502 174.170 175.800 -0.212 0.000 1.112 174 F CA -1.151 56.768 58.000 -0.135 0.000 1.129 174 F CB -0.133 38.778 39.000 -0.149 0.000 1.360 174 F HN 0.156 nan 8.300 nan 0.000 0.473 175 Y N 6.370 126.570 120.300 -0.168 0.000 2.304 175 Y HA 0.547 5.097 4.550 0.000 0.000 0.328 175 Y C 0.578 176.223 175.900 -0.425 0.000 1.123 175 Y CA -0.272 57.666 58.100 -0.271 0.000 1.218 175 Y CB 1.146 39.538 38.460 -0.113 0.000 1.207 175 Y HN 0.582 nan 8.280 nan 0.000 0.495 176 M N 0.512 119.954 119.600 -0.264 0.000 2.618 176 M HA 0.688 5.168 4.480 0.000 0.000 0.281 176 M C -0.837 175.388 176.300 -0.125 0.000 1.267 176 M CA -1.065 54.072 55.300 -0.272 0.000 0.845 176 M CB 2.141 34.441 32.600 -0.500 0.000 1.732 176 M HN 0.481 nan 8.290 nan 0.000 0.461 177 S N 0.957 116.607 115.700 -0.083 0.000 2.645 177 S HA 0.667 5.137 4.470 0.000 0.000 0.266 177 S C 1.072 175.644 174.600 -0.047 0.000 1.258 177 S CA -0.169 58.006 58.200 -0.041 0.000 0.990 177 S CB 1.336 64.523 63.200 -0.022 0.000 0.967 177 S HN 0.958 nan 8.310 nan 0.000 0.556 178 A N 1.446 124.247 122.820 -0.031 0.000 1.873 178 A HA -0.164 4.156 4.320 0.000 0.000 0.218 178 A C 2.139 179.711 177.584 -0.020 0.000 1.193 178 A CA 2.185 54.206 52.037 -0.026 0.000 0.629 178 A CB -1.228 17.756 19.000 -0.026 0.000 0.826 178 A HN 0.962 nan 8.150 nan 0.000 0.447 179 K N -0.147 120.241 120.400 -0.021 0.000 2.103 179 K HA -0.195 4.126 4.320 0.000 0.000 0.207 179 K C 1.883 178.486 176.600 0.006 0.000 1.048 179 K CA 1.919 58.203 56.287 -0.007 0.000 0.930 179 K CB -0.202 32.293 32.500 -0.008 0.000 0.716 179 K HN 0.652 nan 8.250 nan 0.000 0.444 180 E N -0.609 119.587 120.200 -0.007 0.000 2.150 180 E HA -0.132 4.218 4.350 0.000 0.000 0.193 180 E C 1.884 178.494 176.600 0.017 0.000 0.985 180 E CA 0.854 57.255 56.400 0.002 0.000 0.814 180 E CB -0.063 29.610 29.700 -0.044 0.000 0.752 180 E HN 0.456 nan 8.360 nan 0.000 0.466 181 A N 1.590 124.398 122.820 -0.021 0.000 1.969 181 A HA -0.201 4.119 4.320 0.000 0.000 0.218 181 A C 2.032 179.653 177.584 0.062 0.000 1.169 181 A CA 1.362 53.400 52.037 0.002 0.000 0.635 181 A CB -0.273 18.702 19.000 -0.041 0.000 0.810 181 A HN 0.056 nan 8.150 nan 0.000 0.445 182 K N 0.049 120.471 120.400 0.036 0.000 2.031 182 K HA -0.155 4.165 4.320 0.000 0.000 0.205 182 K C 1.810 178.439 176.600 0.048 0.000 1.049 182 K CA 1.492 57.797 56.287 0.030 0.000 0.939 182 K CB -0.211 32.300 32.500 0.018 0.000 0.717 182 K HN 0.590 nan 8.250 nan 0.000 0.438 183 E N -0.427 119.813 120.200 0.066 0.000 2.085 183 E HA -0.244 4.106 4.350 0.000 0.000 0.194 183 E C 1.915 178.580 176.600 0.108 0.000 0.994 183 E CA 1.479 57.925 56.400 0.076 0.000 0.801 183 E CB -0.248 29.506 29.700 0.091 0.000 0.743 183 E HN 0.357 nan 8.360 nan 0.000 0.453 184 Y N -0.125 120.185 120.300 0.015 0.000 2.293 184 Y HA -0.105 4.445 4.550 0.000 0.000 0.291 184 Y C 1.711 177.619 175.900 0.012 0.000 1.137 184 Y CA 1.685 59.806 58.100 0.035 0.000 1.202 184 Y CB 0.341 38.832 38.460 0.051 0.000 0.990 184 Y HN 0.159 nan 8.280 nan 0.000 0.537 185 G N -1.411 107.428 108.800 0.066 0.000 2.192 185 G HA2 -0.239 3.721 3.960 0.000 0.000 0.193 185 G HA3 -0.239 3.721 3.960 0.000 0.000 0.193 185 G C 0.997 175.900 174.900 0.004 0.000 0.999 185 G CA 0.268 45.358 45.100 -0.017 0.000 0.659 185 G HN 0.348 nan 8.290 nan 0.000 0.503 186 L N 0.601 121.869 121.223 0.075 0.000 2.141 186 L HA 0.283 4.623 4.340 0.000 0.000 0.209 186 L C 1.711 178.555 176.870 -0.044 0.000 1.094 186 L CA 1.593 56.449 54.840 0.026 0.000 0.763 186 L CB -0.342 41.751 42.059 0.056 0.000 0.908 186 L HN 0.622 nan 8.230 nan 0.000 0.437 187 I N -5.790 114.756 120.570 -0.040 0.000 3.145 187 I HA 0.351 4.521 4.170 0.000 0.000 0.313 187 I C -0.209 175.855 176.117 -0.089 0.000 1.122 187 I CA -0.828 60.420 61.300 -0.086 0.000 0.987 187 I CB 1.832 39.796 38.000 -0.061 0.000 1.236 187 I HN -0.220 nan 8.210 nan 0.000 0.453 188 D N 0.813 121.122 120.400 -0.152 0.000 2.324 188 D HA 0.112 4.752 4.640 0.000 0.000 0.212 188 D C 0.142 176.423 176.300 -0.031 0.000 0.984 188 D CA 0.979 54.907 54.000 -0.121 0.000 0.885 188 D CB 0.871 41.544 40.800 -0.212 0.000 0.996 188 D HN 0.499 nan 8.370 nan 0.000 0.505 189 K N 0.572 120.989 120.400 0.027 0.000 2.557 189 K HA 0.308 4.628 4.320 0.000 0.000 0.261 189 K C -1.843 174.877 176.600 0.199 0.000 0.932 189 K CA -0.475 55.907 56.287 0.158 0.000 0.829 189 K CB 2.622 35.296 32.500 0.290 0.000 1.358 189 K HN -0.323 nan 8.250 nan 0.000 0.430 190 V N 5.217 125.197 119.914 0.109 0.000 2.318 190 V HA 0.269 4.389 4.120 0.000 0.000 0.271 190 V C 0.097 176.218 176.094 0.044 0.000 1.030 190 V CA -0.741 61.600 62.300 0.068 0.000 0.844 190 V CB 0.748 32.579 31.823 0.014 0.000 1.015 190 V HN 0.637 nan 8.190 nan 0.000 0.460 191 L N 6.259 127.504 121.223 0.036 0.000 2.515 191 L HA 0.211 4.551 4.340 0.000 0.000 0.281 191 L C 0.723 177.579 176.870 -0.023 0.000 1.131 191 L CA 0.475 55.300 54.840 -0.026 0.000 0.905 191 L CB -0.221 41.786 42.059 -0.087 0.000 1.246 191 L HN 0.688 nan 8.230 nan 0.000 0.463 192 Q N 0.000 119.786 119.800 -0.024 0.000 2.315 192 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 192 Q CA 0.000 55.787 55.803 -0.026 0.000 1.022 192 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481