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 2zl2_1_L DATA FIRST_RESID 20 DATA SEQUENCE DIYSRLLKDR IVLLSGEIND SVASSIVAQL LFLEAEDPEK DIGLYINSPG DATA SEQUENCE GVITSGLSIY DTMNFIRPDV STICIGQAAS 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 0.000 176.289 176.300 -0.018 0.000 2.045 20 D CA 0.000 54.010 54.000 0.017 0.000 0.868 20 D CB 0.000 40.828 40.800 0.047 0.000 0.688 21 I N 1.607 122.139 120.570 -0.063 0.000 4.124 21 I HA 0.098 4.268 4.170 0.000 0.000 0.311 21 I C 0.771 176.787 176.117 -0.170 0.000 1.259 21 I CA 0.397 61.602 61.300 -0.159 0.000 1.315 21 I CB -0.184 37.652 38.000 -0.273 0.000 1.223 21 I HN 0.573 nan 8.210 nan 0.000 0.441 22 Y N 1.313 121.601 120.300 -0.019 0.000 2.293 22 Y HA -0.108 4.442 4.550 0.000 0.000 0.291 22 Y C 2.838 178.733 175.900 -0.008 0.000 1.137 22 Y CA 1.546 59.636 58.100 -0.016 0.000 1.202 22 Y CB -0.649 37.804 38.460 -0.012 0.000 0.990 22 Y HN 0.088 nan 8.280 nan 0.000 0.537 23 S N -0.134 115.644 115.700 0.130 0.000 2.368 23 S HA -0.156 4.314 4.470 0.000 0.000 0.224 23 S C 1.931 176.561 174.600 0.051 0.000 1.029 23 S CA 1.041 59.282 58.200 0.069 0.000 0.988 23 S CB -0.255 62.964 63.200 0.033 0.000 0.838 23 S HN 0.424 nan 8.310 nan 0.000 0.462 24 R N 0.661 121.174 120.500 0.023 0.000 2.193 24 R HA 0.061 4.401 4.340 0.000 0.000 0.229 24 R C 1.748 178.057 176.300 0.016 0.000 1.110 24 R CA 0.809 56.914 56.100 0.009 0.000 0.988 24 R CB -0.333 29.955 30.300 -0.021 0.000 0.871 24 R HN 0.384 nan 8.270 nan 0.000 0.458 25 L N -0.323 120.914 121.223 0.024 0.000 2.416 25 L HA -0.015 4.325 4.340 0.000 0.000 0.216 25 L C 1.957 178.872 176.870 0.075 0.000 1.098 25 L CA -0.031 54.827 54.840 0.029 0.000 0.840 25 L CB -0.112 41.953 42.059 0.010 0.000 0.981 25 L HN 0.145 nan 8.230 nan 0.000 0.462 26 L N 0.453 121.739 121.223 0.105 0.000 2.131 26 L HA -0.171 4.169 4.340 0.000 0.000 0.210 26 L C 2.348 179.317 176.870 0.166 0.000 1.092 26 L CA 1.765 56.695 54.840 0.150 0.000 0.759 26 L CB -0.492 41.661 42.059 0.157 0.000 0.903 26 L HN 0.092 nan 8.230 nan 0.000 0.435 27 K N -0.580 119.899 120.400 0.132 0.000 2.152 27 K HA -0.135 4.185 4.320 0.000 0.000 0.206 27 K C 0.801 177.446 176.600 0.075 0.000 1.048 27 K CA 1.355 57.712 56.287 0.116 0.000 0.933 27 K CB -0.185 32.364 32.500 0.081 0.000 0.721 27 K HN 0.361 nan 8.250 nan 0.000 0.447 28 D N 0.490 120.929 120.400 0.064 0.000 2.336 28 D HA 0.051 4.691 4.640 0.000 0.000 0.228 28 D C -0.219 176.116 176.300 0.059 0.000 1.120 28 D CA 0.112 54.141 54.000 0.047 0.000 0.839 28 D CB 0.248 41.069 40.800 0.034 0.000 0.932 28 D HN 0.100 nan 8.370 nan 0.000 0.509 29 R N -0.411 120.132 120.500 0.073 0.000 3.875 29 R HA -0.178 4.162 4.340 0.000 0.000 0.321 29 R C -0.167 176.197 176.300 0.107 0.000 1.196 29 R CA 0.451 56.597 56.100 0.076 0.000 0.868 29 R CB -2.195 28.130 30.300 0.042 0.000 1.333 29 R HN 0.303 nan 8.270 nan 0.000 0.522 30 I N 0.971 121.613 120.570 0.121 0.000 2.353 30 I HA 0.333 4.503 4.170 0.000 0.000 0.293 30 I C 0.362 176.576 176.117 0.161 0.000 0.992 30 I CA -0.819 60.577 61.300 0.160 0.000 1.268 30 I CB 1.845 39.906 38.000 0.101 0.000 1.387 30 I HN -0.222 nan 8.210 nan 0.000 0.478 31 V N 6.828 126.864 119.914 0.203 0.000 2.638 31 V HA 0.408 4.528 4.120 0.000 0.000 0.306 31 V C -0.447 175.766 176.094 0.199 0.000 1.052 31 V CA -0.727 61.675 62.300 0.170 0.000 0.885 31 V CB 2.210 34.119 31.823 0.142 0.000 0.999 31 V HN 0.364 nan 8.190 nan 0.000 0.424 32 L N 5.217 126.528 121.223 0.147 0.000 2.296 32 L HA 0.576 4.916 4.340 0.000 0.000 0.286 32 L C -0.380 176.531 176.870 0.069 0.000 1.023 32 L CA -0.195 54.730 54.840 0.141 0.000 0.812 32 L CB 1.425 43.577 42.059 0.156 0.000 1.223 32 L HN 0.572 nan 8.230 nan 0.000 0.421 33 L N 3.255 124.535 121.223 0.094 0.000 2.324 33 L HA 0.461 4.801 4.340 0.000 0.000 0.274 33 L C -0.399 176.503 176.870 0.052 0.000 1.012 33 L CA 0.184 55.058 54.840 0.057 0.000 0.859 33 L CB 1.026 43.129 42.059 0.074 0.000 1.224 33 L HN 0.641 nan 8.230 nan 0.000 0.429 34 S N 2.549 118.260 115.700 0.017 0.000 2.532 34 S HA 0.931 5.401 4.470 0.000 0.000 0.301 34 S C 0.139 174.746 174.600 0.013 0.000 1.083 34 S CA 0.066 58.281 58.200 0.024 0.000 1.025 34 S CB 1.827 65.040 63.200 0.021 0.000 1.056 34 S HN 1.096 nan 8.310 nan 0.000 0.494 35 G N 1.935 110.750 108.800 0.023 0.000 2.693 35 G HA2 -0.170 3.790 3.960 0.000 0.000 0.226 35 G HA3 -0.170 3.790 3.960 0.000 0.000 0.226 35 G C -0.708 174.204 174.900 0.020 0.000 1.354 35 G CA -0.624 44.487 45.100 0.019 0.000 0.873 35 G HN 0.711 nan 8.290 nan 0.000 0.562 36 E N -0.628 119.583 120.200 0.018 0.000 2.404 36 E HA 0.339 4.689 4.350 0.000 0.000 0.261 36 E C 0.364 176.975 176.600 0.018 0.000 1.074 36 E CA 0.080 56.491 56.400 0.019 0.000 0.917 36 E CB 0.670 30.381 29.700 0.018 0.000 0.965 36 E HN 0.397 nan 8.360 nan 0.000 0.433 37 I N 3.105 123.689 120.570 0.023 0.000 2.359 37 I HA 0.227 4.397 4.170 0.000 0.000 0.294 37 I C 0.379 176.509 176.117 0.020 0.000 0.987 37 I CA -0.226 61.089 61.300 0.025 0.000 1.225 37 I CB 0.698 38.719 38.000 0.035 0.000 1.366 37 I HN 0.564 nan 8.210 nan 0.000 0.466 38 N N 2.847 121.558 118.700 0.018 0.000 3.204 38 N HA 0.274 5.014 4.740 0.000 0.000 0.285 38 N C -0.444 175.076 175.510 0.016 0.000 1.536 38 N CA -0.781 52.278 53.050 0.015 0.000 0.832 38 N CB 1.130 39.623 38.487 0.010 0.000 1.645 38 N HN 0.246 nan 8.380 nan 0.000 0.586 39 D N 0.589 120.998 120.400 0.014 0.000 2.104 39 D HA -0.177 4.463 4.640 0.000 0.000 0.194 39 D C 1.800 178.108 176.300 0.014 0.000 0.994 39 D CA 1.551 55.560 54.000 0.015 0.000 0.830 39 D CB -0.460 40.347 40.800 0.012 0.000 0.959 39 D HN 0.492 nan 8.370 nan 0.000 0.452 40 S N -0.114 115.591 115.700 0.009 0.000 2.353 40 S HA -0.146 4.324 4.470 0.000 0.000 0.222 40 S C 2.164 176.766 174.600 0.003 0.000 1.035 40 S CA 1.332 59.534 58.200 0.004 0.000 1.025 40 S CB -0.338 62.862 63.200 0.000 0.000 0.902 40 S HN 0.061 nan 8.310 nan 0.000 0.440 41 V N 2.106 122.022 119.914 0.004 0.000 2.358 41 V HA -0.078 4.043 4.120 0.000 0.000 0.246 41 V C 2.893 178.995 176.094 0.014 0.000 1.047 41 V CA 1.684 63.984 62.300 0.001 0.000 1.035 41 V CB -1.406 30.419 31.823 0.003 0.000 0.658 41 V HN 0.627 nan 8.190 nan 0.000 0.452 42 A N -0.432 122.403 122.820 0.026 0.000 1.865 42 A HA -0.273 4.047 4.320 0.000 0.000 0.217 42 A C 2.573 180.181 177.584 0.040 0.000 1.191 42 A CA 2.375 54.437 52.037 0.041 0.000 0.623 42 A CB -1.043 17.984 19.000 0.045 0.000 0.826 42 A HN 0.490 nan 8.150 nan 0.000 0.444 43 S N -0.551 115.167 115.700 0.031 0.000 2.372 43 S HA -0.225 4.245 4.470 0.000 0.000 0.227 43 S C 2.335 176.952 174.600 0.029 0.000 1.044 43 S CA 2.307 60.525 58.200 0.031 0.000 1.050 43 S CB -0.555 62.657 63.200 0.021 0.000 0.901 43 S HN 0.677 nan 8.310 nan 0.000 0.447 44 S N 0.254 115.964 115.700 0.016 0.000 2.382 44 S HA -0.053 4.417 4.470 0.000 0.000 0.228 44 S C 1.830 176.444 174.600 0.024 0.000 1.027 44 S CA 1.293 59.497 58.200 0.007 0.000 0.991 44 S CB -0.467 62.722 63.200 -0.017 0.000 0.823 44 S HN 0.531 nan 8.310 nan 0.000 0.469 45 I N 1.356 121.948 120.570 0.035 0.000 2.163 45 I HA -0.069 4.101 4.170 0.000 0.000 0.240 45 I C 2.475 178.636 176.117 0.074 0.000 1.081 45 I CA 0.863 62.197 61.300 0.056 0.000 1.353 45 I CB -1.706 36.332 38.000 0.063 0.000 1.054 45 I HN 0.184 nan 8.210 nan 0.000 0.407 46 V N 1.681 121.639 119.914 0.075 0.000 2.231 46 V HA -0.332 3.788 4.120 0.000 0.000 0.248 46 V C 2.893 179.042 176.094 0.092 0.000 1.054 46 V CA 2.222 64.575 62.300 0.088 0.000 1.015 46 V CB -1.232 30.642 31.823 0.085 0.000 0.638 46 V HN 0.489 nan 8.190 nan 0.000 0.444 47 A N -1.080 121.787 122.820 0.079 0.000 1.948 47 A HA -0.339 3.981 4.320 0.000 0.000 0.220 47 A C 2.140 179.799 177.584 0.125 0.000 1.177 47 A CA 2.304 54.392 52.037 0.085 0.000 0.636 47 A CB -0.534 18.494 19.000 0.047 0.000 0.815 47 A HN 0.694 nan 8.150 nan 0.000 0.449 48 Q N -0.744 119.124 119.800 0.114 0.000 2.172 48 Q HA 0.028 4.368 4.340 0.000 0.000 0.200 48 Q C 2.031 178.142 176.000 0.185 0.000 0.964 48 Q CA 1.039 56.942 55.803 0.167 0.000 0.855 48 Q CB -0.210 28.599 28.738 0.118 0.000 0.918 48 Q HN 0.699 nan 8.270 nan 0.000 0.444 49 L N 0.096 121.395 121.223 0.126 0.000 2.044 49 L HA -0.153 4.187 4.340 0.000 0.000 0.205 49 L C 2.262 179.172 176.870 0.067 0.000 1.075 49 L CA 0.832 55.726 54.840 0.090 0.000 0.747 49 L CB -0.420 41.687 42.059 0.080 0.000 0.903 49 L HN 0.247 nan 8.230 nan 0.000 0.435 50 L N -0.932 120.342 121.223 0.085 0.000 2.012 50 L HA -0.276 4.064 4.340 0.000 0.000 0.210 50 L C 2.642 179.553 176.870 0.068 0.000 1.073 50 L CA 1.472 56.346 54.840 0.055 0.000 0.748 50 L CB -0.669 41.439 42.059 0.083 0.000 0.891 50 L HN 0.188 nan 8.230 nan 0.000 0.431 51 F N 0.861 120.812 119.950 0.002 0.000 2.069 51 F HA -0.248 4.279 4.527 0.000 0.000 0.298 51 F C 2.295 178.094 175.800 -0.001 0.000 1.113 51 F CA 1.571 59.572 58.000 0.002 0.000 1.214 51 F CB -0.445 38.561 39.000 0.011 0.000 0.978 51 F HN -0.140 nan 8.300 nan 0.000 0.474 52 L N 0.301 121.419 121.223 -0.175 0.000 2.081 52 L HA -0.256 4.084 4.340 0.000 0.000 0.212 52 L C 2.501 179.222 176.870 -0.248 0.000 1.080 52 L CA 2.192 56.873 54.840 -0.264 0.000 0.754 52 L CB -0.934 41.107 42.059 -0.030 0.000 0.893 52 L HN 0.416 nan 8.230 nan 0.000 0.433 53 E N 0.249 120.350 120.200 -0.164 0.000 2.299 53 E HA -0.066 4.284 4.350 0.000 0.000 0.193 53 E C 1.597 178.096 176.600 -0.168 0.000 0.998 53 E CA 0.798 57.112 56.400 -0.144 0.000 0.851 53 E CB -0.038 29.591 29.700 -0.118 0.000 0.795 53 E HN 0.310 nan 8.360 nan 0.000 0.492 54 A N 0.614 123.315 122.820 -0.198 0.000 2.359 54 A HA 0.093 4.413 4.320 0.000 0.000 0.240 54 A C 1.175 178.609 177.584 -0.250 0.000 1.306 54 A CA -0.013 51.922 52.037 -0.170 0.000 0.898 54 A CB -0.053 18.889 19.000 -0.097 0.000 0.956 54 A HN 0.189 nan 8.150 nan 0.000 0.497 55 E N -0.722 119.289 120.200 -0.315 0.000 2.568 55 E HA 0.074 4.424 4.350 0.000 0.000 0.220 55 E C -0.962 175.521 176.600 -0.194 0.000 0.869 55 E CA 0.169 56.371 56.400 -0.330 0.000 1.268 55 E CB 0.971 30.318 29.700 -0.588 0.000 1.252 55 E HN 0.451 nan 8.360 nan 0.000 0.606 56 D N -0.054 120.249 120.400 -0.163 0.000 2.676 56 D HA 0.038 4.678 4.640 0.000 0.000 0.170 56 D C -2.572 173.672 176.300 -0.093 0.000 1.202 56 D CA -0.721 53.215 54.000 -0.106 0.000 1.364 56 D CB 0.794 41.541 40.800 -0.088 0.000 1.411 56 D HN -0.212 nan 8.370 nan 0.000 0.664 57 P HA -0.034 nan 4.420 nan 0.000 0.236 57 P C 0.857 178.123 177.300 -0.057 0.000 1.172 57 P CA 0.846 63.899 63.100 -0.078 0.000 0.759 57 P CB 0.544 32.197 31.700 -0.078 0.000 0.843 58 E N -0.587 119.585 120.200 -0.048 0.000 2.228 58 E HA 0.091 4.441 4.350 0.000 0.000 0.197 58 E C 0.522 177.107 176.600 -0.026 0.000 0.909 58 E CA 0.397 56.777 56.400 -0.033 0.000 0.911 58 E CB -0.290 29.393 29.700 -0.028 0.000 0.887 58 E HN 0.283 nan 8.360 nan 0.000 0.481 59 K N 2.369 122.752 120.400 -0.028 0.000 2.485 59 K HA 0.016 4.336 4.320 0.000 0.000 0.277 59 K C -0.058 176.535 176.600 -0.012 0.000 0.990 59 K CA 0.067 56.343 56.287 -0.018 0.000 0.994 59 K CB 0.348 32.836 32.500 -0.021 0.000 0.906 59 K HN -0.023 nan 8.250 nan 0.000 0.488 60 D N 1.756 122.157 120.400 0.002 0.000 2.368 60 D HA 0.133 4.773 4.640 0.000 0.000 0.240 60 D C 0.231 176.544 176.300 0.020 0.000 1.169 60 D CA 0.167 54.174 54.000 0.013 0.000 0.906 60 D CB 0.635 41.449 40.800 0.024 0.000 1.187 60 D HN 0.262 nan 8.370 nan 0.000 0.435 61 I N 0.061 120.649 120.570 0.030 0.000 2.493 61 I HA 0.392 4.562 4.170 0.000 0.000 0.298 61 I C 0.782 176.935 176.117 0.059 0.000 0.998 61 I CA -0.759 60.569 61.300 0.047 0.000 1.137 61 I CB 2.064 40.091 38.000 0.046 0.000 1.310 61 I HN 0.212 nan 8.210 nan 0.000 0.445 62 G N 5.951 114.805 108.800 0.090 0.000 2.522 62 G HA2 0.531 4.491 3.960 0.000 0.000 0.318 62 G HA3 0.531 4.491 3.960 0.000 0.000 0.318 62 G C -1.211 173.773 174.900 0.139 0.000 1.192 62 G CA -0.336 44.817 45.100 0.088 0.000 0.988 62 G HN 0.383 nan 8.290 nan 0.000 0.480 63 L N 3.740 124.995 121.223 0.054 0.000 2.287 63 L HA 0.518 4.859 4.340 0.000 0.000 0.280 63 L C -0.995 175.900 176.870 0.041 0.000 1.055 63 L CA -1.274 53.624 54.840 0.097 0.000 0.863 63 L CB -0.249 41.855 42.059 0.076 0.000 1.245 63 L HN 0.452 nan 8.230 nan 0.000 0.432 64 Y N 5.312 125.652 120.300 0.066 0.000 2.319 64 Y HA 0.478 5.028 4.550 0.000 0.000 0.328 64 Y C 0.264 176.201 175.900 0.063 0.000 1.133 64 Y CA 0.034 58.173 58.100 0.065 0.000 1.265 64 Y CB 0.789 39.287 38.460 0.063 0.000 1.218 64 Y HN 0.399 nan 8.280 nan 0.000 0.508 65 I N 3.558 124.224 120.570 0.160 0.000 2.466 65 I HA 0.286 4.456 4.170 0.000 0.000 0.289 65 I C -0.726 175.454 176.117 0.105 0.000 1.026 65 I CA -0.805 60.564 61.300 0.115 0.000 1.078 65 I CB 1.851 39.895 38.000 0.074 0.000 1.249 65 I HN 0.517 nan 8.210 nan 0.000 0.429 66 N N 4.264 123.019 118.700 0.093 0.000 2.675 66 N HA 0.337 5.077 4.740 0.000 0.000 0.254 66 N C -1.666 173.879 175.510 0.058 0.000 1.224 66 N CA -0.129 52.968 53.050 0.077 0.000 0.777 66 N CB 1.456 39.994 38.487 0.086 0.000 1.256 66 N HN 0.635 nan 8.380 nan 0.000 0.531 67 S N 2.534 118.262 115.700 0.047 0.000 2.541 67 S HA 0.654 5.124 4.470 0.000 0.000 0.271 67 S C -2.592 172.021 174.600 0.022 0.000 1.133 67 S CA -1.106 57.115 58.200 0.036 0.000 0.876 67 S CB 1.912 65.135 63.200 0.038 0.000 1.105 67 S HN 0.315 nan 8.310 nan 0.000 0.470 68 P HA 0.335 nan 4.420 nan 0.000 0.262 68 P C 0.819 178.113 177.300 -0.011 0.000 1.304 68 P CA 0.644 63.746 63.100 0.003 0.000 0.859 68 P CB -0.096 31.616 31.700 0.020 0.000 1.310 69 G N -0.871 107.931 108.800 0.003 0.000 2.472 69 G HA2 0.269 4.229 3.960 0.000 0.000 0.205 69 G HA3 0.269 4.229 3.960 0.000 0.000 0.205 69 G C -0.227 174.688 174.900 0.025 0.000 1.270 69 G CA -0.301 44.805 45.100 0.010 0.000 0.974 69 G HN 0.614 nan 8.290 nan 0.000 0.542 70 G N -2.892 105.927 108.800 0.031 0.000 2.356 70 G HA2 0.522 4.482 3.960 0.000 0.000 0.266 70 G HA3 0.522 4.482 3.960 0.000 0.000 0.266 70 G C -0.357 174.553 174.900 0.018 0.000 1.312 70 G CA 0.578 45.694 45.100 0.026 0.000 0.922 70 G HN 1.938 nan 8.290 nan 0.000 0.480 71 V N 1.883 121.804 119.914 0.011 0.000 2.557 71 V HA 0.098 4.218 4.120 0.000 0.000 0.301 71 V C 1.965 178.054 176.094 -0.010 0.000 1.026 71 V CA 0.733 63.033 62.300 0.001 0.000 1.137 71 V CB 0.499 32.324 31.823 0.004 0.000 0.917 71 V HN 0.592 nan 8.190 nan 0.000 0.484 72 I N 3.824 124.375 120.570 -0.031 0.000 2.163 72 I HA -0.196 3.974 4.170 0.000 0.000 0.240 72 I C 2.623 178.713 176.117 -0.045 0.000 1.081 72 I CA 1.840 63.100 61.300 -0.066 0.000 1.353 72 I CB -0.556 37.385 38.000 -0.099 0.000 1.054 72 I HN 0.922 nan 8.210 nan 0.000 0.407 73 T N -2.042 112.498 114.554 -0.024 0.000 2.833 73 T HA -0.126 4.224 4.350 0.000 0.000 0.269 73 T C 1.916 176.628 174.700 0.020 0.000 1.054 73 T CA 1.621 63.720 62.100 -0.002 0.000 1.135 73 T CB -0.480 68.387 68.868 -0.002 0.000 0.869 73 T HN 0.205 nan 8.240 nan 0.000 0.466 74 S N 1.299 117.010 115.700 0.018 0.000 2.387 74 S HA 0.139 4.609 4.470 0.000 0.000 0.226 74 S C 2.414 177.047 174.600 0.056 0.000 1.026 74 S CA 0.842 59.062 58.200 0.033 0.000 0.972 74 S CB -0.868 62.348 63.200 0.026 0.000 0.814 74 S HN 0.761 nan 8.310 nan 0.000 0.477 75 G N 1.608 110.437 108.800 0.048 0.000 2.394 75 G HA2 -0.049 3.911 3.960 0.000 0.000 0.215 75 G HA3 -0.049 3.911 3.960 0.000 0.000 0.215 75 G C 1.301 176.291 174.900 0.151 0.000 1.165 75 G CA 0.276 45.428 45.100 0.085 0.000 0.784 75 G HN 0.415 nan 8.290 nan 0.000 0.535 76 L N 1.692 122.984 121.223 0.115 0.000 2.131 76 L HA -0.113 4.227 4.340 0.000 0.000 0.210 76 L C 3.272 180.273 176.870 0.218 0.000 1.092 76 L CA 1.418 56.390 54.840 0.219 0.000 0.759 76 L CB -0.324 41.811 42.059 0.127 0.000 0.903 76 L HN 0.453 nan 8.230 nan 0.000 0.435 77 S N -0.151 115.627 115.700 0.129 0.000 2.402 77 S HA -0.120 4.350 4.470 0.000 0.000 0.229 77 S C 1.920 176.592 174.600 0.119 0.000 1.021 77 S CA 0.598 58.855 58.200 0.095 0.000 0.974 77 S CB -0.280 62.959 63.200 0.065 0.000 0.800 77 S HN 0.229 nan 8.310 nan 0.000 0.484 78 I N 0.994 121.656 120.570 0.152 0.000 2.233 78 I HA -0.043 4.127 4.170 0.000 0.000 0.243 78 I C 2.447 178.688 176.117 0.207 0.000 1.093 78 I CA 1.249 62.645 61.300 0.159 0.000 1.380 78 I CB -1.761 36.332 38.000 0.154 0.000 1.067 78 I HN 0.364 nan 8.210 nan 0.000 0.413 79 Y N 2.680 123.055 120.300 0.124 0.000 2.070 79 Y HA -0.295 4.255 4.550 0.000 0.000 0.280 79 Y C 2.205 178.171 175.900 0.109 0.000 1.148 79 Y CA 1.892 60.072 58.100 0.134 0.000 1.125 79 Y CB -0.801 37.800 38.460 0.235 0.000 0.975 79 Y HN 0.165 nan 8.280 nan 0.000 0.492 80 D N -0.711 119.605 120.400 -0.141 0.000 2.265 80 D HA -0.126 4.514 4.640 0.000 0.000 0.208 80 D C 2.002 178.265 176.300 -0.062 0.000 0.977 80 D CA 1.674 55.516 54.000 -0.264 0.000 0.871 80 D CB -0.163 40.552 40.800 -0.142 0.000 0.925 80 D HN 0.474 nan 8.370 nan 0.000 0.485 81 T N -0.196 114.388 114.554 0.050 0.000 2.894 81 T HA 0.023 4.373 4.350 0.000 0.000 0.258 81 T C 2.049 176.821 174.700 0.121 0.000 1.043 81 T CA 0.396 62.589 62.100 0.155 0.000 1.141 81 T CB -0.011 68.945 68.868 0.148 0.000 0.873 81 T HN 0.122 nan 8.240 nan 0.000 0.449 82 M N 1.613 121.260 119.600 0.079 0.000 2.195 82 M HA -0.115 4.365 4.480 0.000 0.000 0.260 82 M C 1.726 178.047 176.300 0.036 0.000 1.066 82 M CA 1.259 56.598 55.300 0.065 0.000 1.089 82 M CB -0.340 32.314 32.600 0.091 0.000 1.377 82 M HN 0.142 nan 8.290 nan 0.000 0.411 83 N N -0.737 117.965 118.700 0.002 0.000 2.405 83 N HA -0.007 4.733 4.740 0.000 0.000 0.175 83 N C 1.424 176.983 175.510 0.082 0.000 1.051 83 N CA 0.621 53.667 53.050 -0.007 0.000 0.899 83 N CB -0.104 38.313 38.487 -0.115 0.000 1.000 83 N HN 0.231 nan 8.380 nan 0.000 0.451 84 F N 3.359 123.263 119.950 -0.076 0.000 2.146 84 F HA 0.081 4.608 4.527 0.000 0.000 0.298 84 F C 1.246 177.027 175.800 -0.031 0.000 1.096 84 F CA 0.150 58.119 58.000 -0.052 0.000 1.275 84 F CB -0.572 38.402 39.000 -0.043 0.000 1.008 84 F HN -0.159 nan 8.300 nan 0.000 0.480 85 I N -1.140 119.370 120.570 -0.100 0.000 3.473 85 I HA 0.091 4.261 4.170 0.000 0.000 0.251 85 I C 1.891 177.933 176.117 -0.125 0.000 1.240 85 I CA -0.352 60.819 61.300 -0.214 0.000 1.030 85 I CB 0.182 38.110 38.000 -0.121 0.000 1.541 85 I HN 0.033 nan 8.210 nan 0.000 0.805 86 R N 0.978 121.407 120.500 -0.118 0.000 2.087 86 R HA 0.274 4.614 4.340 0.000 0.000 0.213 86 R C -1.581 174.691 176.300 -0.046 0.000 1.137 86 R CA -0.100 55.955 56.100 -0.075 0.000 1.022 86 R CB -0.883 29.369 30.300 -0.080 0.000 0.920 86 R HN 0.624 nan 8.270 nan 0.000 0.451 87 P HA -0.036 nan 4.420 nan 0.000 0.267 87 P C -1.091 176.203 177.300 -0.009 0.000 1.201 87 P CA 0.500 63.584 63.100 -0.027 0.000 0.775 87 P CB 0.342 32.023 31.700 -0.031 0.000 0.854 88 D N 0.528 120.929 120.400 0.002 0.000 2.382 88 D HA 0.147 4.787 4.640 0.000 0.000 0.245 88 D C -0.148 176.167 176.300 0.025 0.000 1.120 88 D CA 0.099 54.108 54.000 0.015 0.000 0.890 88 D CB 1.007 41.819 40.800 0.021 0.000 1.201 88 D HN 0.038 nan 8.370 nan 0.000 0.433 89 V N 2.552 122.486 119.914 0.032 0.000 2.257 89 V HA 0.101 4.221 4.120 0.000 0.000 0.269 89 V C 0.619 176.742 176.094 0.048 0.000 1.040 89 V CA -0.735 61.591 62.300 0.043 0.000 0.813 89 V CB 0.685 32.538 31.823 0.049 0.000 1.065 89 V HN 0.549 nan 8.190 nan 0.000 0.457 90 S N 3.305 119.040 115.700 0.058 0.000 2.592 90 S HA 0.576 5.046 4.470 0.000 0.000 0.271 90 S C 0.243 174.872 174.600 0.048 0.000 1.326 90 S CA -0.296 57.956 58.200 0.087 0.000 1.024 90 S CB 1.307 64.607 63.200 0.167 0.000 0.921 90 S HN 0.854 nan 8.310 nan 0.000 0.527 91 T N -0.186 114.401 114.554 0.054 0.000 2.829 91 T HA 0.708 5.058 4.350 0.000 0.000 0.280 91 T C -0.711 173.987 174.700 -0.003 0.000 0.999 91 T CA -0.772 61.330 62.100 0.003 0.000 0.983 91 T CB 0.516 69.387 68.868 0.005 0.000 0.968 91 T HN 0.485 nan 8.240 nan 0.000 0.446 92 I N 2.264 122.745 120.570 -0.149 0.000 2.447 92 I HA 0.376 4.546 4.170 0.000 0.000 0.287 92 I C 0.000 176.072 176.117 -0.076 0.000 1.023 92 I CA -0.684 60.502 61.300 -0.190 0.000 1.083 92 I CB 1.643 39.230 38.000 -0.690 0.000 1.245 92 I HN 0.911 nan 8.210 nan 0.000 0.434 93 C N 8.770 128.077 119.300 0.012 0.000 2.325 93 C HA 0.771 5.231 4.460 0.000 0.000 0.347 93 C C 0.154 175.192 174.990 0.080 0.000 1.263 93 C CA -0.550 58.495 59.018 0.046 0.000 1.806 93 C CB -1.343 26.417 27.740 0.034 0.000 2.405 93 C HN 0.715 nan 8.230 nan 0.000 0.537 94 I N 5.291 125.929 120.570 0.114 0.000 2.498 94 I HA 0.785 4.955 4.170 0.000 0.000 0.290 94 I C 0.585 176.762 176.117 0.101 0.000 1.032 94 I CA 0.327 61.704 61.300 0.128 0.000 1.073 94 I CB 1.589 39.701 38.000 0.187 0.000 1.251 94 I HN 0.941 nan 8.210 nan 0.000 0.426 95 G N 5.414 114.267 108.800 0.089 0.000 4.886 95 G HA2 -0.285 3.675 3.960 0.000 0.000 0.305 95 G HA3 -0.285 3.675 3.960 0.000 0.000 0.305 95 G C -0.065 174.874 174.900 0.066 0.000 1.483 95 G CA 0.721 45.866 45.100 0.075 0.000 1.029 95 G HN 1.240 nan 8.290 nan 0.000 0.746 96 Q N -0.725 119.110 119.800 0.060 0.000 2.534 96 Q HA 0.734 5.074 4.340 0.000 0.000 0.290 96 Q C -1.099 174.923 176.000 0.037 0.000 0.991 96 Q CA -0.349 55.483 55.803 0.048 0.000 0.783 96 Q CB 1.927 30.697 28.738 0.052 0.000 1.470 96 Q HN 2.092 nan 8.270 nan 0.000 0.406 97 A N 0.768 123.599 122.820 0.017 0.000 2.679 97 A HA 0.782 5.102 4.320 0.000 0.000 0.288 97 A C -1.208 176.356 177.584 -0.034 0.000 1.160 97 A CA 0.038 52.077 52.037 0.005 0.000 0.763 97 A CB 0.880 19.886 19.000 0.009 0.000 1.270 97 A HN 0.908 nan 8.150 nan 0.000 0.417 98 A N 1.559 124.348 122.820 -0.052 0.000 2.355 98 A HA 0.910 5.230 4.320 0.000 0.000 0.324 98 A C 0.864 178.346 177.584 -0.170 0.000 1.117 98 A CA 0.360 52.313 52.037 -0.139 0.000 0.785 98 A CB 0.486 19.402 19.000 -0.140 0.000 1.254 98 A HN 2.061 nan 8.150 nan 0.000 0.453 99 S N -0.158 115.351 115.700 -0.318 0.000 4.054 99 S HA -0.339 4.131 4.470 0.000 0.000 0.618 99 S C 1.460 176.033 174.600 -0.045 0.000 2.026 99 S CA 1.768 59.777 58.200 -0.319 0.000 4.205 99 S CB -1.241 61.754 63.200 -0.341 0.000 0.233 99 S HN 1.706 nan 8.310 nan 0.000 0.612 100 M N 2.796 122.402 119.600 0.010 0.000 2.260 100 M HA -0.024 4.456 4.480 0.000 0.000 0.261 100 M C 1.866 178.228 176.300 0.103 0.000 1.066 100 M CA 2.505 57.840 55.300 0.057 0.000 1.082 100 M CB -1.326 31.287 32.600 0.022 0.000 1.388 100 M HN 0.633 nan 8.290 nan 0.000 0.419 101 G N -1.066 107.762 108.800 0.046 0.000 2.402 101 G HA2 -0.076 3.884 3.960 0.000 0.000 0.216 101 G HA3 -0.076 3.884 3.960 0.000 0.000 0.216 101 G C 1.538 176.468 174.900 0.050 0.000 1.162 101 G CA 0.910 46.039 45.100 0.047 0.000 0.777 101 G HN 0.658 nan 8.290 nan 0.000 0.539 102 A N 0.254 123.091 122.820 0.028 0.000 1.930 102 A HA 0.127 4.447 4.320 0.000 0.000 0.217 102 A C 2.136 179.753 177.584 0.055 0.000 1.175 102 A CA 1.418 53.466 52.037 0.019 0.000 0.627 102 A CB -0.522 18.466 19.000 -0.020 0.000 0.815 102 A HN 0.367 nan 8.150 nan 0.000 0.443 103 F N 0.694 120.612 119.950 -0.052 0.000 2.069 103 F HA -0.197 4.330 4.527 0.000 0.000 0.298 103 F C 1.975 177.730 175.800 -0.076 0.000 1.113 103 F CA 1.912 59.869 58.000 -0.072 0.000 1.214 103 F CB -0.326 38.619 39.000 -0.092 0.000 0.978 103 F HN 0.147 nan 8.300 nan 0.000 0.474 104 L N -0.371 120.921 121.223 0.114 0.000 2.042 104 L HA -0.239 4.101 4.340 0.000 0.000 0.210 104 L C 2.492 179.343 176.870 -0.031 0.000 1.076 104 L CA 1.261 56.129 54.840 0.046 0.000 0.749 104 L CB -0.871 41.266 42.059 0.129 0.000 0.893 104 L HN 0.323 nan 8.230 nan 0.000 0.432 105 L N 0.117 121.330 121.223 -0.018 0.000 2.043 105 L HA -0.242 4.098 4.340 0.000 0.000 0.212 105 L C 2.758 179.586 176.870 -0.070 0.000 1.075 105 L CA 2.368 57.192 54.840 -0.026 0.000 0.752 105 L CB -0.643 41.408 42.059 -0.013 0.000 0.891 105 L HN 0.378 nan 8.230 nan 0.000 0.432 106 S N -2.491 113.135 115.700 -0.123 0.000 2.453 106 S HA -0.154 4.316 4.470 0.000 0.000 0.231 106 S C 1.839 176.329 174.600 -0.183 0.000 1.005 106 S CA 0.840 58.949 58.200 -0.151 0.000 0.949 106 S CB -1.511 61.584 63.200 -0.175 0.000 0.774 106 S HN 0.543 nan 8.310 nan 0.000 0.510 107 C N 2.438 121.605 119.300 -0.222 0.000 2.539 107 C HA 0.401 4.861 4.460 0.000 0.000 0.271 107 C C 1.727 176.713 174.990 -0.007 0.000 1.412 107 C CA -0.753 58.188 59.018 -0.128 0.000 1.729 107 C CB -2.052 25.628 27.740 -0.101 0.000 1.739 107 C HN 0.717 nan 8.230 nan 0.000 0.570 108 G N 0.314 109.096 108.800 -0.030 0.000 2.594 108 G HA2 0.428 4.388 3.960 0.000 0.000 0.243 108 G HA3 0.428 4.388 3.960 0.000 0.000 0.243 108 G C 0.238 175.131 174.900 -0.013 0.000 1.229 108 G CA 0.104 45.200 45.100 -0.006 0.000 0.843 108 G HN 0.652 nan 8.290 nan 0.000 0.578 109 A N 1.363 124.187 122.820 0.005 0.000 2.558 109 A HA 0.118 4.438 4.320 0.000 0.000 0.262 109 A C 1.044 178.611 177.584 -0.028 0.000 1.049 109 A CA 0.423 52.461 52.037 0.001 0.000 0.804 109 A CB -0.260 18.751 19.000 0.019 0.000 0.957 109 A HN 0.756 nan 8.150 nan 0.000 0.520 110 K N 2.262 122.643 120.400 -0.032 0.000 2.477 110 K HA 0.112 4.432 4.320 0.000 0.000 0.275 110 K C 1.369 177.929 176.600 -0.066 0.000 1.054 110 K CA 1.388 57.643 56.287 -0.053 0.000 1.135 110 K CB -0.261 32.217 32.500 -0.038 0.000 0.854 110 K HN 1.715 nan 8.250 nan 0.000 0.484 111 G N 3.670 112.403 108.800 -0.113 0.000 2.195 111 G HA2 -0.271 3.689 3.960 0.000 0.000 0.246 111 G HA3 -0.271 3.689 3.960 0.000 0.000 0.246 111 G C 0.266 175.040 174.900 -0.210 0.000 0.984 111 G CA 0.503 45.523 45.100 -0.135 0.000 0.633 111 G HN 0.672 nan 8.290 nan 0.000 0.525 112 K N -0.096 120.182 120.400 -0.203 0.000 2.592 112 K HA 0.265 4.585 4.320 0.000 0.000 0.203 112 K C 0.506 176.927 176.600 -0.298 0.000 1.070 112 K CA -0.470 55.714 56.287 -0.172 0.000 1.062 112 K CB 0.855 33.439 32.500 0.139 0.000 0.814 112 K HN 0.192 nan 8.250 nan 0.000 0.502 113 R N 1.103 121.323 120.500 -0.467 0.000 2.205 113 R HA 0.305 4.645 4.340 0.000 0.000 0.342 113 R C -0.759 175.262 176.300 -0.466 0.000 1.058 113 R CA -0.121 55.803 56.100 -0.293 0.000 0.904 113 R CB 0.226 30.411 30.300 -0.190 0.000 1.089 113 R HN -0.036 nan 8.270 nan 0.000 0.471 114 F N -0.109 119.799 119.950 -0.072 0.000 2.572 114 F HA 0.595 5.122 4.527 0.000 0.000 0.342 114 F C 0.703 176.463 175.800 -0.066 0.000 1.064 114 F CA -0.894 57.066 58.000 -0.067 0.000 1.008 114 F CB 1.911 40.863 39.000 -0.081 0.000 1.303 114 F HN 0.261 nan 8.300 nan 0.000 0.492 115 S N 0.369 116.169 115.700 0.167 0.000 2.543 115 S HA 0.587 5.057 4.470 0.000 0.000 0.274 115 S C -1.285 173.357 174.600 0.069 0.000 1.149 115 S CA -0.768 57.480 58.200 0.080 0.000 0.866 115 S CB 0.724 63.944 63.200 0.034 0.000 1.111 115 S HN 0.581 nan 8.310 nan 0.000 0.457 116 L N 3.794 125.050 121.223 0.055 0.000 2.468 116 L HA 0.366 4.706 4.340 0.000 0.000 0.254 116 L C -1.380 175.474 176.870 -0.028 0.000 1.171 116 L CA -2.083 52.780 54.840 0.038 0.000 0.809 116 L CB 0.357 42.461 42.059 0.074 0.000 1.155 116 L HN 0.521 nan 8.230 nan 0.000 0.473 117 P HA -0.189 nan 4.420 nan 0.000 0.216 117 P C 0.661 177.639 177.300 -0.535 0.000 1.157 117 P CA 1.615 64.494 63.100 -0.370 0.000 0.880 117 P CB 0.066 31.447 31.700 -0.533 0.000 0.791 118 H N -2.358 116.726 119.070 0.023 0.000 2.487 118 H HA 0.343 4.899 4.556 0.000 0.000 0.290 118 H C 0.104 175.443 175.328 0.018 0.000 1.081 118 H CA -0.118 55.940 56.048 0.016 0.000 1.116 118 H CB 0.015 29.785 29.762 0.013 0.000 1.560 118 H HN 0.067 nan 8.280 nan 0.000 0.548 119 S N 2.125 117.861 115.700 0.061 0.000 2.565 119 S HA 0.239 4.709 4.470 0.000 0.000 0.276 119 S C 0.898 175.520 174.600 0.037 0.000 1.326 119 S CA -0.675 57.559 58.200 0.058 0.000 1.045 119 S CB 1.316 64.544 63.200 0.047 0.000 0.918 119 S HN 0.569 nan 8.310 nan 0.000 0.505 120 R N 1.080 121.607 120.500 0.045 0.000 2.598 120 R HA 0.745 5.085 4.340 0.000 0.000 0.279 120 R C -1.360 174.951 176.300 0.019 0.000 0.984 120 R CA -0.643 55.480 56.100 0.039 0.000 0.999 120 R CB 0.486 30.833 30.300 0.078 0.000 1.114 120 R HN 0.403 nan 8.270 nan 0.000 0.493 121 I N 2.383 122.941 120.570 -0.019 0.000 2.608 121 I HA 0.459 4.629 4.170 0.000 0.000 0.295 121 I C -0.528 175.501 176.117 -0.147 0.000 1.049 121 I CA -0.742 60.520 61.300 -0.065 0.000 1.063 121 I CB 2.205 40.165 38.000 -0.066 0.000 1.248 121 I HN 0.641 nan 8.210 nan 0.000 0.424 122 M N 7.406 126.887 119.600 -0.197 0.000 2.324 122 M HA 0.595 5.075 4.480 0.000 0.000 0.288 122 M C -1.853 174.280 176.300 -0.278 0.000 1.097 122 M CA -0.548 54.540 55.300 -0.353 0.000 0.928 122 M CB 2.186 34.408 32.600 -0.630 0.000 1.648 122 M HN 0.585 nan 8.290 nan 0.000 0.460 123 I N 1.939 122.394 120.570 -0.193 0.000 2.646 123 I HA 0.775 4.945 4.170 0.000 0.000 0.299 123 I C -0.981 175.150 176.117 0.023 0.000 1.036 123 I CA -0.545 60.716 61.300 -0.065 0.000 1.074 123 I CB 2.361 40.391 38.000 0.050 0.000 1.258 123 I HN 0.930 nan 8.210 nan 0.000 0.430 124 H N 2.149 121.204 119.070 -0.026 0.000 2.902 124 H HA 0.416 4.972 4.556 0.000 0.000 0.297 124 H C -1.746 173.566 175.328 -0.027 0.000 1.406 124 H CA -1.227 54.803 56.048 -0.030 0.000 1.134 124 H CB 1.302 31.033 29.762 -0.051 0.000 1.833 124 H HN 0.776 nan 8.280 nan 0.000 0.527 125 Q N 0.937 120.701 119.800 -0.060 0.000 2.260 125 Q HA 0.485 4.825 4.340 0.000 0.000 0.238 125 Q C -2.498 173.298 176.000 -0.339 0.000 0.948 125 Q CA -2.016 53.705 55.803 -0.136 0.000 0.895 125 Q CB 1.181 29.856 28.738 -0.105 0.000 1.218 125 Q HN 0.386 nan 8.270 nan 0.000 0.470 126 P HA 0.058 nan 4.420 nan 0.000 0.270 126 P C -0.988 176.180 177.300 -0.220 0.000 1.223 126 P CA -0.005 62.969 63.100 -0.210 0.000 0.785 126 P CB 0.687 32.312 31.700 -0.125 0.000 0.923 127 L N 0.324 121.444 121.223 -0.173 0.000 2.354 127 L HA 0.843 5.183 4.340 0.000 0.000 0.264 127 L C 0.817 177.645 176.870 -0.071 0.000 1.008 127 L CA -0.257 54.509 54.840 -0.123 0.000 0.819 127 L CB 2.245 44.237 42.059 -0.111 0.000 1.339 127 L HN 0.675 nan 8.230 nan 0.000 0.420 128 G N 0.022 108.790 108.800 -0.053 0.000 2.500 128 G HA2 0.695 4.655 3.960 0.000 0.000 0.299 128 G HA3 0.695 4.655 3.960 0.000 0.000 0.299 128 G C -1.413 173.470 174.900 -0.027 0.000 1.242 128 G CA 0.060 45.139 45.100 -0.037 0.000 0.859 128 G HN 0.906 nan 8.290 nan 0.000 0.481 129 G N -1.907 106.880 108.800 -0.023 0.000 2.608 129 G HA2 0.900 4.860 3.960 0.000 0.000 0.291 129 G HA3 0.900 4.860 3.960 0.000 0.000 0.291 129 G C -1.355 173.536 174.900 -0.016 0.000 1.425 129 G CA 0.361 45.451 45.100 -0.017 0.000 0.787 129 G HN 2.089 nan 8.290 nan 0.000 0.484 130 A N -0.168 122.645 122.820 -0.013 0.000 2.565 130 A HA 0.781 5.101 4.320 0.000 0.000 0.298 130 A C -1.043 176.536 177.584 -0.009 0.000 1.062 130 A CA -0.491 51.539 52.037 -0.011 0.000 0.723 130 A CB 1.447 20.439 19.000 -0.013 0.000 1.282 130 A HN 0.734 nan 8.150 nan 0.000 0.400 131 Q N 0.327 120.122 119.800 -0.008 0.000 2.421 131 Q HA 0.767 5.107 4.340 0.000 0.000 0.280 131 Q C 0.161 176.157 176.000 -0.006 0.000 1.085 131 Q CA -0.318 55.481 55.803 -0.006 0.000 0.807 131 Q CB 2.650 31.385 28.738 -0.005 0.000 1.405 131 Q HN 2.412 nan 8.270 nan 0.000 0.419 132 G N 0.605 109.402 108.800 -0.005 0.000 2.342 132 G HA2 -0.155 3.805 3.960 0.000 0.000 0.220 132 G HA3 -0.155 3.805 3.960 0.000 0.000 0.220 132 G C -1.250 173.647 174.900 -0.005 0.000 1.243 132 G CA -1.015 44.082 45.100 -0.005 0.000 1.083 132 G HN 0.487 nan 8.290 nan 0.000 0.500 133 Q N 0.258 120.055 119.800 -0.005 0.000 2.364 133 Q HA 0.452 4.792 4.340 0.000 0.000 0.267 133 Q C 1.772 177.769 176.000 -0.005 0.000 0.999 133 Q CA 0.248 56.048 55.803 -0.005 0.000 0.886 133 Q CB 1.231 29.967 28.738 -0.004 0.000 1.243 133 Q HN 1.270 nan 8.270 nan 0.000 0.415 134 A N 2.534 125.351 122.820 -0.005 0.000 1.958 134 A HA -0.261 4.059 4.320 0.000 0.000 0.221 134 A C 2.131 179.711 177.584 -0.006 0.000 1.178 134 A CA 2.281 54.315 52.037 -0.006 0.000 0.642 134 A CB -0.500 18.496 19.000 -0.005 0.000 0.816 134 A HN 0.758 nan 8.150 nan 0.000 0.453 135 S N 0.071 115.768 115.700 -0.006 0.000 2.359 135 S HA -0.171 4.299 4.470 0.000 0.000 0.224 135 S C 1.608 176.204 174.600 -0.007 0.000 1.035 135 S CA 1.501 59.697 58.200 -0.006 0.000 1.018 135 S CB -0.452 62.744 63.200 -0.005 0.000 0.876 135 S HN 0.666 nan 8.310 nan 0.000 0.448 136 D N 0.965 121.361 120.400 -0.007 0.000 2.178 136 D HA 0.029 4.669 4.640 0.000 0.000 0.202 136 D C 1.835 178.130 176.300 -0.008 0.000 0.974 136 D CA 0.658 54.654 54.000 -0.007 0.000 0.841 136 D CB -0.247 40.549 40.800 -0.006 0.000 0.953 136 D HN 0.366 nan 8.370 nan 0.000 0.478 137 I N 1.039 121.604 120.570 -0.008 0.000 2.252 137 I HA -0.206 3.964 4.170 0.000 0.000 0.245 137 I C 2.531 178.642 176.117 -0.011 0.000 1.102 137 I CA 0.907 62.202 61.300 -0.010 0.000 1.385 137 I CB -0.100 37.894 38.000 -0.009 0.000 1.064 137 I HN -0.043 nan 8.210 nan 0.000 0.414 138 E N 1.540 121.734 120.200 -0.010 0.000 2.110 138 E HA -0.231 4.119 4.350 0.000 0.000 0.193 138 E C 2.282 178.875 176.600 -0.011 0.000 0.988 138 E CA 1.317 57.711 56.400 -0.010 0.000 0.804 138 E CB -0.025 29.670 29.700 -0.009 0.000 0.745 138 E HN 0.476 nan 8.360 nan 0.000 0.458 139 I N 0.609 121.173 120.570 -0.010 0.000 2.315 139 I HA -0.242 3.928 4.170 0.000 0.000 0.248 139 I C 2.237 178.347 176.117 -0.013 0.000 1.117 139 I CA 0.800 62.093 61.300 -0.010 0.000 1.404 139 I CB -0.083 37.911 38.000 -0.009 0.000 1.071 139 I HN 0.217 nan 8.210 nan 0.000 0.419 140 I N -0.544 120.018 120.570 -0.013 0.000 2.233 140 I HA -0.253 3.917 4.170 0.000 0.000 0.243 140 I C 2.740 178.846 176.117 -0.019 0.000 1.093 140 I CA 1.016 62.306 61.300 -0.016 0.000 1.380 140 I CB -0.337 37.654 38.000 -0.016 0.000 1.067 140 I HN 0.144 nan 8.210 nan 0.000 0.413 141 S N 1.191 116.880 115.700 -0.018 0.000 2.365 141 S HA -0.219 4.251 4.470 0.000 0.000 0.225 141 S C 1.921 176.508 174.600 -0.021 0.000 1.039 141 S CA 1.906 60.094 58.200 -0.020 0.000 1.033 141 S CB -0.329 62.861 63.200 -0.018 0.000 0.887 141 S HN 0.401 nan 8.310 nan 0.000 0.447 142 N N 1.008 119.697 118.700 -0.017 0.000 2.120 142 N HA -0.110 4.630 4.740 0.000 0.000 0.188 142 N C 1.783 177.282 175.510 -0.018 0.000 1.024 142 N CA 1.466 54.506 53.050 -0.016 0.000 0.852 142 N CB -0.679 37.800 38.487 -0.013 0.000 1.003 142 N HN 0.545 nan 8.380 nan 0.000 0.424 143 E N 1.268 121.457 120.200 -0.019 0.000 2.106 143 E HA -0.009 4.341 4.350 0.000 0.000 0.192 143 E C 1.963 178.547 176.600 -0.028 0.000 0.984 143 E CA 0.774 57.162 56.400 -0.021 0.000 0.806 143 E CB -0.271 29.418 29.700 -0.019 0.000 0.750 143 E HN 0.359 nan 8.360 nan 0.000 0.458 144 I N 0.119 120.671 120.570 -0.031 0.000 2.252 144 I HA -0.235 3.935 4.170 0.000 0.000 0.245 144 I C 2.221 178.313 176.117 -0.042 0.000 1.102 144 I CA 0.834 62.110 61.300 -0.040 0.000 1.385 144 I CB -0.275 37.701 38.000 -0.041 0.000 1.064 144 I HN 0.148 nan 8.210 nan 0.000 0.414 145 L N 0.349 121.551 121.223 -0.034 0.000 2.191 145 L HA -0.187 4.153 4.340 0.000 0.000 0.212 145 L C 2.741 179.594 176.870 -0.029 0.000 1.103 145 L CA 1.045 55.866 54.840 -0.032 0.000 0.769 145 L CB -0.567 41.477 42.059 -0.025 0.000 0.908 145 L HN 0.259 nan 8.230 nan 0.000 0.438 146 R N 0.487 120.972 120.500 -0.026 0.000 2.061 146 R HA -0.166 4.174 4.340 0.000 0.000 0.230 146 R C 2.239 178.522 176.300 -0.028 0.000 1.140 146 R CA 1.400 57.487 56.100 -0.022 0.000 0.940 146 R CB -0.176 30.113 30.300 -0.018 0.000 0.839 146 R HN 0.143 nan 8.270 nan 0.000 0.429 147 L N 1.742 122.941 121.223 -0.040 0.000 2.265 147 L HA -0.112 4.228 4.340 0.000 0.000 0.215 147 L C 2.384 179.209 176.870 -0.074 0.000 1.117 147 L CA 1.639 56.442 54.840 -0.060 0.000 0.782 147 L CB -0.624 41.392 42.059 -0.072 0.000 0.914 147 L HN 0.243 nan 8.230 nan 0.000 0.441 148 K N -0.390 119.975 120.400 -0.059 0.000 2.025 148 K HA -0.122 4.198 4.320 0.000 0.000 0.207 148 K C 2.127 178.705 176.600 -0.036 0.000 1.049 148 K CA 1.370 57.623 56.287 -0.056 0.000 0.933 148 K CB -0.462 32.008 32.500 -0.049 0.000 0.714 148 K HN 0.327 nan 8.250 nan 0.000 0.438 149 G N 1.657 110.443 108.800 -0.024 0.000 2.418 149 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 149 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 149 G C 1.434 176.336 174.900 0.004 0.000 1.158 149 G CA 0.818 45.914 45.100 -0.007 0.000 0.771 149 G HN 0.309 nan 8.290 nan 0.000 0.545 150 L N 0.447 121.668 121.223 -0.004 0.000 2.017 150 L HA -0.017 4.323 4.340 0.000 0.000 0.208 150 L C 2.841 179.726 176.870 0.024 0.000 1.073 150 L CA 1.669 56.518 54.840 0.014 0.000 0.745 150 L CB -0.320 41.741 42.059 0.002 0.000 0.894 150 L HN 0.128 nan 8.230 nan 0.000 0.432 151 M N -0.468 119.104 119.600 -0.047 0.000 2.065 151 M HA -0.220 4.260 4.480 0.000 0.000 0.259 151 M C 2.110 178.479 176.300 0.116 0.000 1.071 151 M CA 1.752 57.009 55.300 -0.072 0.000 1.109 151 M CB -1.507 30.974 32.600 -0.198 0.000 1.313 151 M HN 0.357 nan 8.290 nan 0.000 0.408 152 N N 0.499 119.237 118.700 0.063 0.000 2.104 152 N HA -0.142 4.598 4.740 0.000 0.000 0.190 152 N C 1.878 177.438 175.510 0.083 0.000 1.024 152 N CA 1.697 54.795 53.050 0.080 0.000 0.853 152 N CB -0.629 37.882 38.487 0.041 0.000 1.008 152 N HN 0.336 nan 8.380 nan 0.000 0.424 153 S N 0.899 116.641 115.700 0.069 0.000 2.353 153 S HA -0.037 4.433 4.470 0.000 0.000 0.222 153 S C 1.949 176.595 174.600 0.077 0.000 1.035 153 S CA 0.822 59.058 58.200 0.061 0.000 1.025 153 S CB -0.260 62.972 63.200 0.054 0.000 0.902 153 S HN 0.270 nan 8.310 nan 0.000 0.440 154 I N 0.786 121.432 120.570 0.125 0.000 2.493 154 I HA -0.096 4.074 4.170 0.000 0.000 0.254 154 I C 2.194 178.328 176.117 0.029 0.000 1.160 154 I CA 0.490 61.855 61.300 0.108 0.000 1.445 154 I CB -0.290 37.829 38.000 0.198 0.000 1.086 154 I HN 0.315 nan 8.210 nan 0.000 0.433 155 L N 1.058 122.341 121.223 0.099 0.000 2.072 155 L HA -0.042 4.298 4.340 0.000 0.000 0.205 155 L C 2.652 179.536 176.870 0.024 0.000 1.079 155 L CA 1.891 56.765 54.840 0.056 0.000 0.752 155 L CB -0.866 41.286 42.059 0.156 0.000 0.906 155 L HN 0.163 nan 8.230 nan 0.000 0.436 156 A N -1.225 121.612 122.820 0.030 0.000 1.902 156 A HA -0.262 4.058 4.320 0.000 0.000 0.217 156 A C 2.142 179.711 177.584 -0.025 0.000 1.181 156 A CA 1.745 53.779 52.037 -0.005 0.000 0.623 156 A CB -0.523 18.477 19.000 0.001 0.000 0.818 156 A HN 0.602 nan 8.150 nan 0.000 0.443 157 Q N -0.453 119.340 119.800 -0.011 0.000 2.224 157 Q HA -0.123 4.217 4.340 0.000 0.000 0.203 157 Q C 1.552 177.531 176.000 -0.036 0.000 0.970 157 Q CA 1.451 57.245 55.803 -0.016 0.000 0.865 157 Q CB -0.244 28.497 28.738 0.006 0.000 0.922 157 Q HN 0.810 nan 8.270 nan 0.000 0.445 158 N N -0.416 118.251 118.700 -0.056 0.000 2.395 158 N HA -0.053 4.687 4.740 0.000 0.000 0.175 158 N C 1.695 177.164 175.510 -0.069 0.000 1.029 158 N CA 0.936 53.940 53.050 -0.077 0.000 0.897 158 N CB 0.283 38.688 38.487 -0.136 0.000 0.991 158 N HN 0.131 nan 8.380 nan 0.000 0.441 159 S N -0.886 114.774 115.700 -0.065 0.000 2.499 159 S HA 0.310 4.780 4.470 0.000 0.000 0.225 159 S C 1.585 176.109 174.600 -0.127 0.000 1.050 159 S CA 0.581 58.728 58.200 -0.089 0.000 0.928 159 S CB 0.761 63.902 63.200 -0.099 0.000 0.803 159 S HN 0.352 nan 8.310 nan 0.000 0.506 160 G N 0.600 109.334 108.800 -0.110 0.000 2.213 160 G HA2 -0.192 3.768 3.960 0.000 0.000 0.226 160 G HA3 -0.192 3.768 3.960 0.000 0.000 0.226 160 G C 0.093 174.913 174.900 -0.132 0.000 0.992 160 G CA 0.003 45.040 45.100 -0.106 0.000 0.632 160 G HN 0.475 nan 8.290 nan 0.000 0.511 161 Q N 0.812 120.496 119.800 -0.193 0.000 2.584 161 Q HA 0.491 4.831 4.340 0.000 0.000 0.235 161 Q C 0.831 176.768 176.000 -0.104 0.000 1.079 161 Q CA 0.599 56.279 55.803 -0.206 0.000 0.977 161 Q CB 0.811 29.365 28.738 -0.307 0.000 1.293 161 Q HN 0.396 nan 8.270 nan 0.000 0.553 162 S N -0.841 114.812 115.700 -0.079 0.000 2.645 162 S HA 0.189 4.659 4.470 0.000 0.000 0.266 162 S C 1.277 175.862 174.600 -0.026 0.000 1.258 162 S CA -0.535 57.639 58.200 -0.044 0.000 0.990 162 S CB 0.380 63.557 63.200 -0.037 0.000 0.967 162 S HN 0.434 nan 8.310 nan 0.000 0.556 163 L N 1.852 123.066 121.223 -0.014 0.000 2.156 163 L HA 0.050 4.390 4.340 0.000 0.000 0.208 163 L C 2.425 179.293 176.870 -0.003 0.000 1.095 163 L CA 1.696 56.535 54.840 -0.002 0.000 0.770 163 L CB -0.718 41.341 42.059 0.001 0.000 0.914 163 L HN 0.874 nan 8.230 nan 0.000 0.439 164 E N -1.233 118.961 120.200 -0.010 0.000 2.299 164 E HA -0.220 4.130 4.350 0.000 0.000 0.193 164 E C 1.958 178.549 176.600 -0.017 0.000 0.998 164 E CA 0.452 56.845 56.400 -0.012 0.000 0.851 164 E CB -0.209 29.483 29.700 -0.014 0.000 0.795 164 E HN 0.350 nan 8.360 nan 0.000 0.492 165 Q N 1.280 121.069 119.800 -0.017 0.000 2.049 165 Q HA -0.083 4.257 4.340 0.000 0.000 0.198 165 Q C 2.103 178.104 176.000 0.002 0.000 0.971 165 Q CA 1.350 57.143 55.803 -0.017 0.000 0.833 165 Q CB -0.077 28.642 28.738 -0.030 0.000 0.896 165 Q HN 0.293 nan 8.270 nan 0.000 0.434 166 I N 0.727 121.312 120.570 0.025 0.000 2.142 166 I HA -0.227 3.943 4.170 0.000 0.000 0.240 166 I C 2.230 178.358 176.117 0.018 0.000 1.078 166 I CA 1.501 62.841 61.300 0.067 0.000 1.343 166 I CB -1.769 36.278 38.000 0.077 0.000 1.046 166 I HN 0.332 nan 8.210 nan 0.000 0.405 167 A N 0.673 123.496 122.820 0.005 0.000 1.917 167 A HA -0.287 4.033 4.320 0.000 0.000 0.219 167 A C 2.463 180.028 177.584 -0.032 0.000 1.182 167 A CA 2.259 54.291 52.037 -0.009 0.000 0.633 167 A CB -0.681 18.313 19.000 -0.009 0.000 0.819 167 A HN 0.445 nan 8.150 nan 0.000 0.448 168 K N -0.885 119.489 120.400 -0.044 0.000 2.097 168 K HA -0.168 4.152 4.320 0.000 0.000 0.205 168 K C 0.955 177.479 176.600 -0.126 0.000 1.050 168 K CA 1.580 57.826 56.287 -0.067 0.000 0.938 168 K CB -0.141 32.322 32.500 -0.061 0.000 0.718 168 K HN 0.368 nan 8.250 nan 0.000 0.442 169 D N -0.175 120.118 120.400 -0.178 0.000 2.234 169 D HA -0.080 4.560 4.640 0.000 0.000 0.205 169 D C 1.575 177.714 176.300 -0.269 0.000 0.962 169 D CA 1.400 55.157 54.000 -0.405 0.000 0.855 169 D CB 0.130 40.597 40.800 -0.556 0.000 0.951 169 D HN 0.419 nan 8.370 nan 0.000 0.500 170 T N -2.047 112.451 114.554 -0.093 0.000 3.107 170 T HA 0.008 4.358 4.350 0.000 0.000 0.249 170 T C 0.468 175.171 174.700 0.006 0.000 1.096 170 T CA -0.437 61.663 62.100 -0.000 0.000 1.012 170 T CB -0.026 68.869 68.868 0.044 0.000 0.977 170 T HN -0.170 nan 8.240 nan 0.000 0.527 171 D N 1.413 121.797 120.400 -0.027 0.000 2.351 171 D HA 0.375 5.015 4.640 0.000 0.000 0.251 171 D C -0.199 176.105 176.300 0.007 0.000 1.137 171 D CA -0.195 53.794 54.000 -0.018 0.000 0.879 171 D CB 0.337 41.120 40.800 -0.028 0.000 1.181 171 D HN 0.090 nan 8.370 nan 0.000 0.448 172 R N 2.353 122.867 120.500 0.024 0.000 1.070 172 R HA -0.143 4.197 4.340 0.000 0.000 0.423 172 R C -1.139 175.222 176.300 0.102 0.000 1.363 172 R CA 0.364 56.500 56.100 0.061 0.000 1.323 172 R CB -0.719 29.620 30.300 0.064 0.000 3.683 172 R HN 0.571 nan 8.270 nan 0.000 0.499 173 D N 2.121 122.593 120.400 0.120 0.000 2.533 173 D HA 0.055 4.695 4.640 0.000 0.000 0.236 173 D C -0.014 176.342 176.300 0.092 0.000 1.137 173 D CA 0.711 54.745 54.000 0.057 0.000 0.867 173 D CB 0.111 40.905 40.800 -0.009 0.000 1.170 173 D HN 0.245 nan 8.370 nan 0.000 0.474 174 F N 3.827 123.655 119.950 -0.203 0.000 2.359 174 F HA 0.251 4.778 4.527 0.000 0.000 0.369 174 F C -1.204 174.448 175.800 -0.248 0.000 1.084 174 F CA -1.010 56.897 58.000 -0.155 0.000 1.096 174 F CB 0.043 38.950 39.000 -0.155 0.000 1.335 174 F HN 0.149 nan 8.300 nan 0.000 0.457 175 Y N 6.306 126.410 120.300 -0.326 0.000 2.301 175 Y HA 0.596 5.146 4.550 0.000 0.000 0.325 175 Y C 0.452 176.033 175.900 -0.532 0.000 1.203 175 Y CA -0.387 57.507 58.100 -0.343 0.000 1.255 175 Y CB 1.281 39.632 38.460 -0.182 0.000 1.232 175 Y HN 0.586 nan 8.280 nan 0.000 0.501 176 M N 0.165 119.624 119.600 -0.235 0.000 2.471 176 M HA 0.549 5.029 4.480 0.000 0.000 0.284 176 M C -0.968 175.261 176.300 -0.117 0.000 1.203 176 M CA -1.014 54.132 55.300 -0.257 0.000 0.915 176 M CB 1.936 34.279 32.600 -0.427 0.000 1.734 176 M HN 0.509 nan 8.290 nan 0.000 0.485 177 S N 1.524 117.173 115.700 -0.085 0.000 2.596 177 S HA 0.579 5.049 4.470 0.000 0.000 0.260 177 S C 1.168 175.740 174.600 -0.046 0.000 1.336 177 S CA -0.065 58.107 58.200 -0.046 0.000 0.993 177 S CB 1.084 64.262 63.200 -0.036 0.000 0.923 177 S HN 1.026 nan 8.310 nan 0.000 0.567 178 A N 1.187 123.985 122.820 -0.038 0.000 1.883 178 A HA -0.138 4.182 4.320 0.000 0.000 0.217 178 A C 2.186 179.754 177.584 -0.027 0.000 1.186 178 A CA 1.945 53.963 52.037 -0.032 0.000 0.624 178 A CB -1.051 17.925 19.000 -0.039 0.000 0.822 178 A HN 0.951 nan 8.150 nan 0.000 0.444 179 K N -0.223 120.157 120.400 -0.032 0.000 2.020 179 K HA -0.221 4.099 4.320 0.000 0.000 0.212 179 K C 1.900 178.499 176.600 -0.002 0.000 1.050 179 K CA 1.934 58.210 56.287 -0.019 0.000 0.929 179 K CB -0.225 32.262 32.500 -0.022 0.000 0.714 179 K HN 0.627 nan 8.250 nan 0.000 0.443 180 E N -0.493 119.701 120.200 -0.009 0.000 2.204 180 E HA -0.162 4.188 4.350 0.000 0.000 0.195 180 E C 1.750 178.374 176.600 0.041 0.000 0.990 180 E CA 0.830 57.235 56.400 0.008 0.000 0.821 180 E CB -0.007 29.668 29.700 -0.042 0.000 0.750 180 E HN 0.434 nan 8.360 nan 0.000 0.477 181 A N 1.372 124.200 122.820 0.012 0.000 2.016 181 A HA -0.131 4.189 4.320 0.000 0.000 0.217 181 A C 2.017 179.645 177.584 0.072 0.000 1.162 181 A CA 1.013 53.077 52.037 0.045 0.000 0.662 181 A CB -0.169 18.828 19.000 -0.004 0.000 0.812 181 A HN 0.044 nan 8.150 nan 0.000 0.450 182 K N 0.137 120.555 120.400 0.031 0.000 2.057 182 K HA -0.147 4.173 4.320 0.000 0.000 0.206 182 K C 1.728 178.344 176.600 0.027 0.000 1.050 182 K CA 1.580 57.873 56.287 0.009 0.000 0.935 182 K CB -0.140 32.355 32.500 -0.008 0.000 0.715 182 K HN 0.590 nan 8.250 nan 0.000 0.439 183 E N -0.612 119.621 120.200 0.054 0.000 2.072 183 E HA -0.198 4.153 4.350 0.000 0.000 0.190 183 E C 1.728 178.382 176.600 0.092 0.000 0.982 183 E CA 1.022 57.459 56.400 0.061 0.000 0.803 183 E CB -0.159 29.585 29.700 0.073 0.000 0.755 183 E HN 0.330 nan 8.360 nan 0.000 0.453 184 Y N 0.357 120.669 120.300 0.019 0.000 2.497 184 Y HA -0.074 4.476 4.550 0.000 0.000 0.292 184 Y C 1.486 177.395 175.900 0.015 0.000 1.137 184 Y CA 1.439 59.564 58.100 0.042 0.000 1.285 184 Y CB 0.253 38.763 38.460 0.084 0.000 0.991 184 Y HN 0.142 nan 8.280 nan 0.000 0.556 185 G N -0.704 108.128 108.800 0.053 0.000 2.157 185 G HA2 -0.275 3.685 3.960 0.000 0.000 0.239 185 G HA3 -0.275 3.685 3.960 0.000 0.000 0.239 185 G C 0.909 175.816 174.900 0.011 0.000 0.982 185 G CA 0.370 45.456 45.100 -0.023 0.000 0.650 185 G HN 0.417 nan 8.290 nan 0.000 0.527 186 L N 0.164 121.444 121.223 0.094 0.000 2.179 186 L HA 0.351 4.691 4.340 0.000 0.000 0.208 186 L C 1.761 178.620 176.870 -0.018 0.000 1.096 186 L CA 1.454 56.329 54.840 0.059 0.000 0.779 186 L CB -0.165 41.958 42.059 0.106 0.000 0.922 186 L HN 0.649 nan 8.230 nan 0.000 0.443 187 I N -5.455 115.097 120.570 -0.030 0.000 3.002 187 I HA 0.340 4.510 4.170 0.000 0.000 0.310 187 I C -0.217 175.827 176.117 -0.121 0.000 1.087 187 I CA -0.791 60.456 61.300 -0.088 0.000 1.017 187 I CB 1.972 39.928 38.000 -0.072 0.000 1.226 187 I HN -0.199 nan 8.210 nan 0.000 0.443 188 D N 1.328 121.597 120.400 -0.218 0.000 2.277 188 D HA 0.124 4.764 4.640 0.000 0.000 0.209 188 D C 0.174 176.346 176.300 -0.213 0.000 0.970 188 D CA 1.014 54.875 54.000 -0.232 0.000 0.874 188 D CB 0.709 41.315 40.800 -0.323 0.000 0.982 188 D HN 0.475 nan 8.370 nan 0.000 0.504 189 K N 0.181 120.428 120.400 -0.255 0.000 2.556 189 K HA 0.392 4.712 4.320 0.000 0.000 0.274 189 K C -1.910 174.697 176.600 0.012 0.000 0.966 189 K CA -0.550 55.674 56.287 -0.105 0.000 0.865 189 K CB 2.852 35.307 32.500 -0.075 0.000 1.444 189 K HN -0.319 nan 8.250 nan 0.000 0.433 190 V N 4.208 124.154 119.914 0.053 0.000 2.334 190 V HA 0.296 4.416 4.120 0.000 0.000 0.281 190 V C 0.055 176.202 176.094 0.089 0.000 1.016 190 V CA -0.782 61.555 62.300 0.063 0.000 0.832 190 V CB 1.232 33.059 31.823 0.006 0.000 0.999 190 V HN 0.650 nan 8.190 nan 0.000 0.439 191 L N 4.854 126.148 121.223 0.120 0.000 2.505 191 L HA 0.117 4.457 4.340 0.000 0.000 0.275 191 L C 0.922 177.814 176.870 0.037 0.000 1.264 191 L CA 0.125 55.013 54.840 0.080 0.000 1.148 191 L CB -0.271 41.813 42.059 0.042 0.000 1.377 191 L HN 0.701 nan 8.230 nan 0.000 0.442 192 Q N 0.000 119.817 119.800 0.029 0.000 2.315 192 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 192 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 192 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481