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 2v2r_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQIRQNYSTE VEAAVNRLVN LYLRASYTYL SLGFYFDRDD VALEGVCHFF DATA SEQUENCE RQLAQQKMQG AERLLKMQNQ RGGRALFQDL QKPSQDEWGT TPDAMKAAIV DATA SEQUENCE LEKSLNQALL DLHALGSAQA DPHLCDFLES HFLDEEVKLI KKMGDHLTNI DATA SEQUENCE QRLVGSQAGL GEYLFERLTL K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.592 174.600 -0.013 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 2 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 3 Q N 3.485 123.275 119.800 -0.018 0.000 2.369 3 Q HA 0.031 4.370 4.340 -0.002 0.000 0.206 3 Q C 1.353 177.337 176.000 -0.026 0.000 0.963 3 Q CA 1.674 57.465 55.803 -0.019 0.000 0.894 3 Q CB -0.428 28.300 28.738 -0.018 0.000 0.965 3 Q HN 0.895 nan 8.270 nan 0.000 0.475 4 I N -2.988 117.560 120.570 -0.036 0.000 4.187 4 I HA 0.297 4.466 4.170 -0.002 0.000 0.326 4 I C 0.942 177.023 176.117 -0.059 0.000 1.302 4 I CA -0.725 60.544 61.300 -0.052 0.000 1.196 4 I CB 0.250 38.208 38.000 -0.070 0.000 1.095 4 I HN -0.131 nan 8.210 nan 0.000 0.411 5 R N 2.991 123.466 120.500 -0.042 0.000 2.522 5 R HA 0.181 4.520 4.340 -0.002 0.000 0.284 5 R C -0.476 175.819 176.300 -0.010 0.000 1.032 5 R CA 0.426 56.511 56.100 -0.026 0.000 1.049 5 R CB 0.381 30.693 30.300 0.020 0.000 0.956 5 R HN 0.518 nan 8.270 nan 0.000 0.422 6 Q N 3.764 123.561 119.800 -0.006 0.000 2.313 6 Q HA 0.046 4.385 4.340 -0.002 0.000 0.255 6 Q C -1.008 175.009 176.000 0.029 0.000 0.944 6 Q CA -0.354 55.451 55.803 0.002 0.000 0.881 6 Q CB 1.086 29.810 28.738 -0.023 0.000 1.375 6 Q HN 0.969 nan 8.270 nan 0.000 0.422 7 N N 2.879 121.605 118.700 0.043 0.000 2.741 7 N HA -0.260 4.479 4.740 -0.002 0.000 0.250 7 N C -1.712 173.868 175.510 0.118 0.000 1.115 7 N CA 0.494 53.577 53.050 0.055 0.000 0.724 7 N CB -0.334 38.178 38.487 0.041 0.000 1.090 7 N HN 0.553 nan 8.380 nan 0.000 0.558 8 Y N 1.762 122.035 120.300 -0.045 0.000 2.464 8 Y HA 0.350 4.900 4.550 -0.002 0.000 0.326 8 Y C 0.222 176.096 175.900 -0.044 0.000 0.969 8 Y CA -0.554 57.516 58.100 -0.051 0.000 1.270 8 Y CB 0.465 38.883 38.460 -0.070 0.000 1.103 8 Y HN 0.186 nan 8.280 nan 0.000 0.491 9 S N 1.445 116.988 115.700 -0.261 0.000 2.593 9 S HA 0.065 4.534 4.470 -0.002 0.000 0.269 9 S C 1.354 175.756 174.600 -0.329 0.000 1.334 9 S CA 0.066 58.130 58.200 -0.227 0.000 1.015 9 S CB 1.157 64.260 63.200 -0.161 0.000 0.912 9 S HN 0.779 nan 8.310 nan 0.000 0.541 10 T N -0.483 113.954 114.554 -0.196 0.000 2.833 10 T HA -0.114 4.235 4.350 -0.002 0.000 0.269 10 T C 1.241 175.833 174.700 -0.180 0.000 1.054 10 T CA 1.416 63.412 62.100 -0.173 0.000 1.135 10 T CB -0.689 68.120 68.868 -0.098 0.000 0.869 10 T HN 0.693 nan 8.240 nan 0.000 0.466 11 E N 1.019 121.124 120.200 -0.159 0.000 2.051 11 E HA -0.026 4.323 4.350 -0.002 0.000 0.192 11 E C 2.404 178.905 176.600 -0.165 0.000 0.991 11 E CA 1.030 57.352 56.400 -0.130 0.000 0.799 11 E CB -0.705 28.936 29.700 -0.097 0.000 0.748 11 E HN 0.346 nan 8.360 nan 0.000 0.449 12 V N 1.072 120.839 119.914 -0.245 0.000 2.295 12 V HA -0.287 3.831 4.120 -0.002 0.000 0.246 12 V C 2.372 178.276 176.094 -0.316 0.000 1.049 12 V CA 2.108 64.242 62.300 -0.276 0.000 1.024 12 V CB -0.476 31.140 31.823 -0.345 0.000 0.648 12 V HN 0.336 nan 8.190 nan 0.000 0.447 13 E N 0.333 120.240 120.200 -0.488 0.000 2.049 13 E HA -0.296 4.053 4.350 -0.002 0.000 0.198 13 E C 2.211 178.733 176.600 -0.131 0.000 1.007 13 E CA 1.788 58.014 56.400 -0.290 0.000 0.809 13 E CB -0.270 29.283 29.700 -0.244 0.000 0.749 13 E HN 0.561 nan 8.360 nan 0.000 0.450 14 A N 1.119 123.862 122.820 -0.130 0.000 1.877 14 A HA -0.099 4.220 4.320 -0.002 0.000 0.216 14 A C 2.431 179.976 177.584 -0.064 0.000 1.186 14 A CA 2.002 53.989 52.037 -0.083 0.000 0.620 14 A CB -0.884 18.072 19.000 -0.074 0.000 0.822 14 A HN 0.450 nan 8.150 nan 0.000 0.443 15 A N -0.586 122.193 122.820 -0.068 0.000 1.902 15 A HA -0.015 4.304 4.320 -0.002 0.000 0.217 15 A C 2.224 179.793 177.584 -0.026 0.000 1.181 15 A CA 1.813 53.827 52.037 -0.039 0.000 0.623 15 A CB -0.952 18.024 19.000 -0.039 0.000 0.818 15 A HN 0.405 nan 8.150 nan 0.000 0.443 16 V N 1.006 120.897 119.914 -0.037 0.000 2.343 16 V HA -0.269 3.850 4.120 -0.002 0.000 0.247 16 V C 2.307 178.382 176.094 -0.032 0.000 1.051 16 V CA 2.133 64.418 62.300 -0.025 0.000 1.036 16 V CB -0.954 30.868 31.823 -0.002 0.000 0.654 16 V HN 0.557 nan 8.190 nan 0.000 0.451 17 N N 0.234 118.902 118.700 -0.054 0.000 2.120 17 N HA -0.132 4.607 4.740 -0.002 0.000 0.188 17 N C 1.977 177.469 175.510 -0.031 0.000 1.024 17 N CA 1.313 54.313 53.050 -0.082 0.000 0.852 17 N CB -0.343 38.074 38.487 -0.118 0.000 1.003 17 N HN 0.482 nan 8.380 nan 0.000 0.424 18 R N 0.302 120.797 120.500 -0.009 0.000 2.081 18 R HA -0.083 4.256 4.340 -0.002 0.000 0.235 18 R C 2.068 178.406 176.300 0.063 0.000 1.131 18 R CA 0.779 56.893 56.100 0.024 0.000 0.960 18 R CB -0.522 29.788 30.300 0.018 0.000 0.856 18 R HN 0.130 nan 8.270 nan 0.000 0.436 19 L N 0.789 122.052 121.223 0.066 0.000 2.083 19 L HA -0.134 4.205 4.340 -0.002 0.000 0.209 19 L C 2.111 179.103 176.870 0.203 0.000 1.083 19 L CA 1.400 56.321 54.840 0.135 0.000 0.752 19 L CB -0.220 41.890 42.059 0.085 0.000 0.899 19 L HN -0.086 nan 8.230 nan 0.000 0.433 20 V N 0.153 120.137 119.914 0.117 0.000 2.332 20 V HA -0.343 3.776 4.120 -0.002 0.000 0.248 20 V C 2.503 178.726 176.094 0.216 0.000 1.055 20 V CA 2.114 64.507 62.300 0.155 0.000 1.038 20 V CB -0.953 30.919 31.823 0.082 0.000 0.651 20 V HN 0.645 nan 8.190 nan 0.000 0.450 21 N N -0.080 118.717 118.700 0.163 0.000 2.166 21 N HA -0.173 4.566 4.740 -0.002 0.000 0.186 21 N C 1.871 177.479 175.510 0.164 0.000 1.019 21 N CA 1.429 54.577 53.050 0.163 0.000 0.856 21 N CB -0.040 38.517 38.487 0.117 0.000 0.993 21 N HN 0.361 nan 8.380 nan 0.000 0.426 22 L N 0.550 121.871 121.223 0.163 0.000 2.056 22 L HA -0.082 4.257 4.340 -0.002 0.000 0.207 22 L C 1.845 178.779 176.870 0.107 0.000 1.078 22 L CA 1.474 56.384 54.840 0.116 0.000 0.749 22 L CB -0.986 41.134 42.059 0.101 0.000 0.901 22 L HN 0.176 nan 8.230 nan 0.000 0.433 23 Y N -1.810 118.559 120.300 0.115 0.000 2.181 23 Y HA -0.259 4.290 4.550 -0.002 0.000 0.288 23 Y C 2.289 178.277 175.900 0.146 0.000 1.146 23 Y CA 0.972 59.159 58.100 0.146 0.000 1.164 23 Y CB -0.123 38.443 38.460 0.176 0.000 0.982 23 Y HN 0.104 nan 8.280 nan 0.000 0.515 24 L N 0.037 121.428 121.223 0.281 0.000 2.046 24 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 24 L C 2.428 179.405 176.870 0.178 0.000 1.077 24 L CA 1.628 56.591 54.840 0.204 0.000 0.747 24 L CB -1.161 41.005 42.059 0.178 0.000 0.896 24 L HN 0.170 nan 8.230 nan 0.000 0.432 25 R N -0.668 119.930 120.500 0.163 0.000 2.096 25 R HA -0.136 4.203 4.340 -0.002 0.000 0.235 25 R C 2.181 178.539 176.300 0.097 0.000 1.127 25 R CA 1.252 57.450 56.100 0.164 0.000 0.968 25 R CB -0.060 30.311 30.300 0.119 0.000 0.861 25 R HN 0.339 nan 8.270 nan 0.000 0.440 26 A N -0.167 122.667 122.820 0.024 0.000 1.902 26 A HA -0.168 4.151 4.320 -0.002 0.000 0.217 26 A C 2.153 179.740 177.584 0.004 0.000 1.181 26 A CA 1.820 53.798 52.037 -0.099 0.000 0.623 26 A CB -0.830 18.099 19.000 -0.119 0.000 0.818 26 A HN 0.435 nan 8.150 nan 0.000 0.443 27 S N -1.834 113.971 115.700 0.176 0.000 2.365 27 S HA -0.215 4.254 4.470 -0.002 0.000 0.225 27 S C 1.953 176.718 174.600 0.275 0.000 1.039 27 S CA 1.741 60.097 58.200 0.260 0.000 1.033 27 S CB -0.553 62.781 63.200 0.223 0.000 0.887 27 S HN 0.595 nan 8.310 nan 0.000 0.447 28 Y N 2.482 122.833 120.300 0.084 0.000 2.128 28 Y HA -0.115 4.433 4.550 -0.002 0.000 0.284 28 Y C 2.711 178.642 175.900 0.051 0.000 1.154 28 Y CA 1.857 60.004 58.100 0.078 0.000 1.149 28 Y CB -1.338 37.161 38.460 0.065 0.000 0.976 28 Y HN 0.299 nan 8.280 nan 0.000 0.505 29 T N -0.069 114.505 114.554 0.032 0.000 2.665 29 T HA -0.259 4.090 4.350 -0.002 0.000 0.268 29 T C 1.662 176.195 174.700 -0.278 0.000 1.035 29 T CA 2.074 64.060 62.100 -0.190 0.000 1.151 29 T CB -0.713 67.948 68.868 -0.346 0.000 0.862 29 T HN 0.313 nan 8.240 nan 0.000 0.438 30 Y N 0.764 121.014 120.300 -0.083 0.000 2.242 30 Y HA 0.053 4.602 4.550 -0.001 0.000 0.291 30 Y C 2.164 178.084 175.900 0.033 0.000 1.137 30 Y CA -0.124 57.923 58.100 -0.087 0.000 1.181 30 Y CB -0.923 37.550 38.460 0.022 0.000 0.989 30 Y HN 0.106 nan 8.280 nan 0.000 0.527 31 L N -0.876 120.525 121.223 0.298 0.000 2.012 31 L HA -0.223 4.116 4.340 -0.002 0.000 0.210 31 L C 2.633 179.743 176.870 0.399 0.000 1.073 31 L CA 2.122 57.184 54.840 0.370 0.000 0.748 31 L CB -0.999 41.309 42.059 0.415 0.000 0.891 31 L HN 0.182 nan 8.230 nan 0.000 0.431 32 S N -1.047 114.812 115.700 0.264 0.000 2.356 32 S HA -0.167 4.302 4.470 -0.002 0.000 0.223 32 S C 2.051 176.795 174.600 0.240 0.000 1.032 32 S CA 1.569 59.946 58.200 0.295 0.000 1.005 32 S CB -0.415 62.962 63.200 0.295 0.000 0.867 32 S HN 0.459 nan 8.310 nan 0.000 0.449 33 L N 0.877 121.979 121.223 -0.201 0.000 2.012 33 L HA -0.054 4.285 4.340 -0.002 0.000 0.210 33 L C 2.807 179.801 176.870 0.207 0.000 1.073 33 L CA 1.423 55.990 54.840 -0.455 0.000 0.748 33 L CB -1.072 40.334 42.059 -1.088 0.000 0.891 33 L HN 0.496 nan 8.230 nan 0.000 0.431 34 G N -0.557 108.390 108.800 0.245 0.000 2.459 34 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.217 34 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.217 34 G C 1.336 176.306 174.900 0.117 0.000 1.183 34 G CA 0.757 46.000 45.100 0.239 0.000 0.776 34 G HN 0.239 nan 8.290 nan 0.000 0.552 35 F N -0.633 119.477 119.950 0.267 0.000 2.365 35 F HA 0.085 4.610 4.527 -0.002 0.000 0.300 35 F C 2.231 178.156 175.800 0.210 0.000 1.090 35 F CA 0.578 58.709 58.000 0.217 0.000 1.408 35 F CB -0.390 38.718 39.000 0.180 0.000 1.060 35 F HN 0.245 nan 8.300 nan 0.000 0.534 36 Y N -0.423 120.029 120.300 0.253 0.000 2.181 36 Y HA -0.248 4.301 4.550 -0.002 0.000 0.288 36 Y C 1.848 177.706 175.900 -0.071 0.000 1.146 36 Y CA 1.503 59.654 58.100 0.085 0.000 1.164 36 Y CB -0.802 37.725 38.460 0.112 0.000 0.982 36 Y HN -0.006 nan 8.280 nan 0.000 0.515 37 F N 0.218 120.240 119.950 0.120 0.000 2.502 37 F HA -0.030 4.496 4.527 -0.002 0.000 0.298 37 F C 1.903 177.681 175.800 -0.037 0.000 1.111 37 F CA 1.487 59.493 58.000 0.010 0.000 1.445 37 F CB -0.435 38.675 39.000 0.183 0.000 1.081 37 F HN 0.148 nan 8.300 nan 0.000 0.558 38 D N -0.174 120.286 120.400 0.100 0.000 2.355 38 D HA -0.026 4.613 4.640 -0.002 0.000 0.218 38 D C 0.733 177.062 176.300 0.048 0.000 1.004 38 D CA 0.121 54.162 54.000 0.069 0.000 0.880 38 D CB 0.122 40.975 40.800 0.087 0.000 0.911 38 D HN 0.031 nan 8.370 nan 0.000 0.528 39 R N 0.878 121.359 120.500 -0.031 0.000 2.623 39 R HA 0.021 4.360 4.340 -0.002 0.000 0.271 39 R C 1.408 177.680 176.300 -0.045 0.000 1.043 39 R CA 0.516 56.586 56.100 -0.049 0.000 1.083 39 R CB 0.514 30.719 30.300 -0.158 0.000 0.974 39 R HN 0.330 nan 8.270 nan 0.000 0.436 40 D N 2.033 122.425 120.400 -0.014 0.000 2.263 40 D HA -0.188 4.451 4.640 -0.002 0.000 0.208 40 D C 0.402 176.689 176.300 -0.022 0.000 0.971 40 D CA 1.162 55.158 54.000 -0.007 0.000 0.867 40 D CB 0.038 40.842 40.800 0.006 0.000 0.929 40 D HN 0.608 nan 8.370 nan 0.000 0.492 41 D N 0.329 120.701 120.400 -0.046 0.000 2.340 41 D HA 0.005 4.644 4.640 -0.002 0.000 0.217 41 D C 1.593 177.844 176.300 -0.082 0.000 1.081 41 D CA -0.177 53.794 54.000 -0.048 0.000 0.842 41 D CB 0.557 41.335 40.800 -0.037 0.000 0.934 41 D HN 0.257 nan 8.370 nan 0.000 0.511 42 V N 0.230 120.067 119.914 -0.129 0.000 3.001 42 V HA 0.407 4.526 4.120 -0.002 0.000 0.228 42 V C 1.057 177.143 176.094 -0.013 0.000 1.204 42 V CA 0.413 62.619 62.300 -0.156 0.000 1.247 42 V CB -0.585 30.946 31.823 -0.488 0.000 1.093 42 V HN 0.326 nan 8.190 nan 0.000 0.504 43 A N 0.798 123.614 122.820 -0.007 0.000 2.734 43 A HA -0.187 4.132 4.320 -0.002 0.000 0.296 43 A C -0.173 177.461 177.584 0.084 0.000 1.474 43 A CA 0.773 52.834 52.037 0.039 0.000 0.735 43 A CB -2.105 16.914 19.000 0.032 0.000 1.062 43 A HN 0.475 nan 8.150 nan 0.000 0.463 44 L N -0.110 121.191 121.223 0.131 0.000 2.384 44 L HA 0.341 4.680 4.340 -0.002 0.000 0.261 44 L C 1.298 178.168 176.870 -0.001 0.000 1.024 44 L CA 0.058 54.957 54.840 0.098 0.000 0.899 44 L CB 1.229 43.394 42.059 0.177 0.000 1.243 44 L HN 0.652 nan 8.230 nan 0.000 0.449 45 E N 2.298 122.434 120.200 -0.106 0.000 2.110 45 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 45 E C 1.900 178.235 176.600 -0.442 0.000 0.988 45 E CA 1.474 57.701 56.400 -0.288 0.000 0.804 45 E CB 0.238 29.757 29.700 -0.302 0.000 0.745 45 E HN 0.829 nan 8.360 nan 0.000 0.458 46 G N 0.255 108.876 108.800 -0.298 0.000 2.432 46 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.219 46 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.219 46 G C 1.581 176.350 174.900 -0.218 0.000 1.135 46 G CA 0.878 45.827 45.100 -0.252 0.000 0.767 46 G HN 0.226 nan 8.290 nan 0.000 0.550 47 V N 0.294 120.070 119.914 -0.231 0.000 2.379 47 V HA -0.170 3.949 4.120 -0.002 0.000 0.245 47 V C 2.932 178.979 176.094 -0.079 0.000 1.044 47 V CA 1.434 63.553 62.300 -0.303 0.000 1.036 47 V CB -0.725 30.739 31.823 -0.598 0.000 0.664 47 V HN 0.580 nan 8.190 nan 0.000 0.453 48 C N 0.445 119.770 119.300 0.041 0.000 2.393 48 C HA -0.266 4.193 4.460 -0.002 0.000 0.276 48 C C 2.676 177.733 174.990 0.112 0.000 1.215 48 C CA 1.894 60.990 59.018 0.130 0.000 1.743 48 C CB -1.265 26.484 27.740 0.016 0.000 2.044 48 C HN 0.701 nan 8.230 nan 0.000 0.464 49 H N -1.862 117.199 119.070 -0.015 0.000 2.353 49 H HA -0.132 4.423 4.556 -0.001 0.000 0.300 49 H C 2.142 177.443 175.328 -0.045 0.000 1.090 49 H CA 1.777 57.801 56.048 -0.040 0.000 1.327 49 H CB -0.393 29.340 29.762 -0.048 0.000 1.383 49 H HN 0.588 nan 8.280 nan 0.000 0.508 50 F N 0.944 120.821 119.950 -0.122 0.000 2.091 50 F HA -0.286 4.240 4.527 -0.002 0.000 0.299 50 F C 1.696 177.311 175.800 -0.308 0.000 1.103 50 F CA 1.463 59.285 58.000 -0.297 0.000 1.228 50 F CB -0.405 38.271 39.000 -0.539 0.000 0.984 50 F HN -0.001 nan 8.300 nan 0.000 0.477 51 F N 0.268 120.192 119.950 -0.042 0.000 2.293 51 F HA 0.058 4.585 4.527 -0.001 0.000 0.297 51 F C 2.460 178.172 175.800 -0.147 0.000 1.089 51 F CA 0.925 58.830 58.000 -0.159 0.000 1.377 51 F CB -0.847 38.205 39.000 0.087 0.000 1.051 51 F HN -0.161 nan 8.300 nan 0.000 0.511 52 R N 0.025 120.575 120.500 0.083 0.000 2.092 52 R HA -0.161 4.178 4.340 -0.002 0.000 0.231 52 R C 2.044 178.322 176.300 -0.035 0.000 1.119 52 R CA 1.368 57.488 56.100 0.034 0.000 0.970 52 R CB -0.480 29.818 30.300 -0.003 0.000 0.864 52 R HN 0.378 nan 8.270 nan 0.000 0.440 53 Q N 0.479 120.210 119.800 -0.116 0.000 2.079 53 Q HA -0.093 4.246 4.340 -0.002 0.000 0.200 53 Q C 2.198 178.066 176.000 -0.221 0.000 0.974 53 Q CA 1.170 56.878 55.803 -0.159 0.000 0.840 53 Q CB -0.063 28.560 28.738 -0.191 0.000 0.898 53 Q HN 0.319 nan 8.270 nan 0.000 0.430 54 L N 0.108 121.095 121.223 -0.393 0.000 2.083 54 L HA -0.190 4.149 4.340 -0.002 0.000 0.209 54 L C 2.488 179.211 176.870 -0.243 0.000 1.083 54 L CA 0.821 55.346 54.840 -0.525 0.000 0.752 54 L CB -0.647 40.714 42.059 -1.163 0.000 0.899 54 L HN 0.254 nan 8.230 nan 0.000 0.433 55 A N -0.208 122.588 122.820 -0.041 0.000 1.883 55 A HA -0.324 3.995 4.320 -0.002 0.000 0.217 55 A C 2.271 179.925 177.584 0.118 0.000 1.186 55 A CA 2.129 54.270 52.037 0.174 0.000 0.624 55 A CB -0.678 18.453 19.000 0.218 0.000 0.822 55 A HN 0.516 nan 8.150 nan 0.000 0.444 56 Q N -0.729 119.101 119.800 0.051 0.000 2.096 56 Q HA -0.279 4.060 4.340 -0.002 0.000 0.204 56 Q C 2.224 178.247 176.000 0.038 0.000 0.982 56 Q CA 1.969 57.795 55.803 0.040 0.000 0.850 56 Q CB -0.210 28.530 28.738 0.005 0.000 0.901 56 Q HN 0.796 nan 8.270 nan 0.000 0.422 57 Q N -0.374 119.428 119.800 0.003 0.000 2.084 57 Q HA -0.162 4.177 4.340 -0.002 0.000 0.202 57 Q C 2.083 178.153 176.000 0.117 0.000 0.978 57 Q CA 1.281 57.092 55.803 0.013 0.000 0.844 57 Q CB 0.110 28.817 28.738 -0.052 0.000 0.898 57 Q HN 0.166 nan 8.270 nan 0.000 0.426 58 K N 0.250 120.759 120.400 0.182 0.000 2.103 58 K HA -0.096 4.223 4.320 -0.002 0.000 0.204 58 K C 1.887 178.690 176.600 0.338 0.000 1.052 58 K CA 0.878 57.375 56.287 0.350 0.000 0.945 58 K CB -0.316 32.376 32.500 0.320 0.000 0.722 58 K HN 0.186 nan 8.250 nan 0.000 0.443 59 M N 1.772 121.501 119.600 0.215 0.000 2.117 59 M HA -0.156 4.323 4.480 -0.002 0.000 0.262 59 M C 1.867 178.249 176.300 0.137 0.000 1.065 59 M CA 1.672 57.074 55.300 0.169 0.000 1.114 59 M CB -0.278 32.392 32.600 0.117 0.000 1.361 59 M HN 0.106 nan 8.290 nan 0.000 0.408 60 Q N -0.689 119.172 119.800 0.102 0.000 2.096 60 Q HA -0.104 4.235 4.340 -0.002 0.000 0.204 60 Q C 2.070 178.104 176.000 0.056 0.000 0.982 60 Q CA 1.525 57.361 55.803 0.055 0.000 0.850 60 Q CB -0.737 28.007 28.738 0.011 0.000 0.901 60 Q HN 0.751 nan 8.270 nan 0.000 0.422 61 G N 0.836 109.694 108.800 0.097 0.000 2.446 61 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.217 61 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.217 61 G C 1.516 176.448 174.900 0.054 0.000 1.168 61 G CA 0.945 46.078 45.100 0.056 0.000 0.771 61 G HN 0.434 nan 8.290 nan 0.000 0.551 62 A N 0.918 123.803 122.820 0.108 0.000 1.892 62 A HA -0.125 4.194 4.320 -0.002 0.000 0.218 62 A C 2.177 179.839 177.584 0.131 0.000 1.188 62 A CA 2.141 54.260 52.037 0.136 0.000 0.631 62 A CB -0.514 18.617 19.000 0.219 0.000 0.822 62 A HN 0.474 nan 8.150 nan 0.000 0.447 63 E N -1.221 119.052 120.200 0.122 0.000 2.106 63 E HA -0.170 4.179 4.350 -0.002 0.000 0.192 63 E C 2.313 178.975 176.600 0.103 0.000 0.984 63 E CA 1.005 57.467 56.400 0.103 0.000 0.806 63 E CB -0.119 29.626 29.700 0.074 0.000 0.750 63 E HN 0.594 nan 8.360 nan 0.000 0.458 64 R N 0.591 121.167 120.500 0.125 0.000 2.092 64 R HA -0.086 4.253 4.340 -0.002 0.000 0.231 64 R C 2.239 178.729 176.300 0.318 0.000 1.119 64 R CA 0.775 56.988 56.100 0.188 0.000 0.970 64 R CB -0.057 30.333 30.300 0.151 0.000 0.864 64 R HN 0.145 nan 8.270 nan 0.000 0.440 65 L N 0.453 121.850 121.223 0.289 0.000 2.093 65 L HA -0.179 4.159 4.340 -0.002 0.000 0.208 65 L C 2.266 179.154 176.870 0.030 0.000 1.085 65 L CA 1.081 56.014 54.840 0.154 0.000 0.755 65 L CB -0.265 41.802 42.059 0.013 0.000 0.904 65 L HN 0.243 nan 8.230 nan 0.000 0.435 66 L N -0.330 120.928 121.223 0.058 0.000 2.056 66 L HA -0.215 4.124 4.340 -0.002 0.000 0.207 66 L C 2.668 179.542 176.870 0.007 0.000 1.078 66 L CA 1.192 56.053 54.840 0.034 0.000 0.749 66 L CB -0.492 41.629 42.059 0.102 0.000 0.901 66 L HN 0.232 nan 8.230 nan 0.000 0.433 67 K N 0.178 120.594 120.400 0.027 0.000 2.032 67 K HA -0.265 4.054 4.320 -0.002 0.000 0.209 67 K C 2.295 178.861 176.600 -0.057 0.000 1.048 67 K CA 1.675 57.965 56.287 0.004 0.000 0.927 67 K CB -0.142 32.378 32.500 0.033 0.000 0.712 67 K HN 0.138 nan 8.250 nan 0.000 0.441 68 M N 1.132 120.667 119.600 -0.107 0.000 2.117 68 M HA -0.199 4.279 4.480 -0.002 0.000 0.262 68 M C 2.168 178.284 176.300 -0.307 0.000 1.065 68 M CA 1.863 56.993 55.300 -0.282 0.000 1.114 68 M CB -0.454 31.711 32.600 -0.726 0.000 1.361 68 M HN 0.270 nan 8.290 nan 0.000 0.408 69 Q N 1.004 120.671 119.800 -0.220 0.000 2.061 69 Q HA -0.195 4.144 4.340 -0.002 0.000 0.204 69 Q C 1.586 177.470 176.000 -0.193 0.000 0.984 69 Q CA 2.402 58.102 55.803 -0.172 0.000 0.846 69 Q CB -0.326 28.369 28.738 -0.071 0.000 0.902 69 Q HN 0.520 nan 8.270 nan 0.000 0.421 70 N N -0.159 118.460 118.700 -0.134 0.000 2.142 70 N HA -0.140 4.599 4.740 -0.002 0.000 0.186 70 N C 1.652 177.069 175.510 -0.154 0.000 1.023 70 N CA 1.386 54.369 53.050 -0.112 0.000 0.852 70 N CB -0.191 38.261 38.487 -0.060 0.000 0.998 70 N HN 0.442 nan 8.380 nan 0.000 0.424 71 Q N 0.062 119.755 119.800 -0.179 0.000 2.135 71 Q HA -0.024 4.315 4.340 -0.002 0.000 0.204 71 Q C 1.379 177.201 176.000 -0.297 0.000 0.981 71 Q CA 0.991 56.675 55.803 -0.199 0.000 0.856 71 Q CB 0.078 28.709 28.738 -0.177 0.000 0.902 71 Q HN 0.201 nan 8.270 nan 0.000 0.425 72 R N -0.924 119.305 120.500 -0.451 0.000 2.299 72 R HA 0.052 4.390 4.340 -0.002 0.000 0.197 72 R C 1.231 177.263 176.300 -0.448 0.000 0.971 72 R CA 0.861 56.575 56.100 -0.644 0.000 1.030 72 R CB 0.116 29.586 30.300 -1.383 0.000 0.932 72 R HN 0.465 nan 8.270 nan 0.000 0.477 73 G N -0.120 108.518 108.800 -0.270 0.000 2.157 73 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.248 73 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.248 73 G C 0.526 175.409 174.900 -0.028 0.000 0.979 73 G CA 0.130 45.159 45.100 -0.119 0.000 0.650 73 G HN 0.625 nan 8.290 nan 0.000 0.529 74 G N -0.935 107.856 108.800 -0.014 0.000 2.588 74 G HA2 0.614 4.573 3.960 -0.002 0.000 0.281 74 G HA3 0.614 4.573 3.960 -0.002 0.000 0.281 74 G C -0.207 174.715 174.900 0.036 0.000 1.236 74 G CA -0.653 44.537 45.100 0.149 0.000 0.969 74 G HN 0.319 nan 8.290 nan 0.000 0.504 75 R N -0.417 120.097 120.500 0.023 0.000 2.476 75 R HA 0.522 4.860 4.340 -0.002 0.000 0.305 75 R C -0.156 176.101 176.300 -0.071 0.000 0.965 75 R CA -0.733 55.354 56.100 -0.021 0.000 0.867 75 R CB 1.469 31.760 30.300 -0.015 0.000 1.176 75 R HN 0.657 nan 8.270 nan 0.000 0.447 76 A N 4.506 127.259 122.820 -0.112 0.000 2.450 76 A HA 0.468 4.786 4.320 -0.002 0.000 0.255 76 A C -0.215 177.165 177.584 -0.340 0.000 1.096 76 A CA 0.026 51.899 52.037 -0.273 0.000 0.778 76 A CB 0.251 19.070 19.000 -0.301 0.000 1.031 76 A HN 0.611 nan 8.150 nan 0.000 0.494 77 L N 2.422 123.373 121.223 -0.453 0.000 2.409 77 L HA 0.514 4.852 4.340 -0.002 0.000 0.272 77 L C -1.241 175.356 176.870 -0.455 0.000 0.980 77 L CA -0.327 54.316 54.840 -0.329 0.000 0.826 77 L CB 1.780 43.757 42.059 -0.137 0.000 1.268 77 L HN 0.677 nan 8.230 nan 0.000 0.407 78 F N 1.444 121.406 119.950 0.019 0.000 2.425 78 F HA 0.565 5.091 4.527 -0.002 0.000 0.331 78 F C 0.435 176.249 175.800 0.022 0.000 1.085 78 F CA -0.516 57.498 58.000 0.023 0.000 1.028 78 F CB 1.408 40.420 39.000 0.019 0.000 1.177 78 F HN 0.359 nan 8.300 nan 0.000 0.487 79 Q N 0.572 120.499 119.800 0.211 0.000 2.445 79 Q HA 0.311 4.650 4.340 -0.002 0.000 0.281 79 Q C -1.173 174.902 176.000 0.125 0.000 1.101 79 Q CA -1.003 54.877 55.803 0.129 0.000 0.833 79 Q CB 1.557 30.346 28.738 0.085 0.000 1.416 79 Q HN 0.497 nan 8.270 nan 0.000 0.451 80 D N 0.879 121.333 120.400 0.089 0.000 2.400 80 D HA 0.131 4.770 4.640 -0.002 0.000 0.238 80 D C -0.189 176.166 176.300 0.093 0.000 1.157 80 D CA 0.393 54.440 54.000 0.078 0.000 0.889 80 D CB 0.573 41.411 40.800 0.064 0.000 1.199 80 D HN 0.207 nan 8.370 nan 0.000 0.436 81 L N 2.544 123.825 121.223 0.097 0.000 2.265 81 L HA 0.145 4.484 4.340 -0.002 0.000 0.289 81 L C 0.482 177.458 176.870 0.177 0.000 1.033 81 L CA -0.876 54.045 54.840 0.136 0.000 0.814 81 L CB 1.042 43.175 42.059 0.123 0.000 1.203 81 L HN 0.062 nan 8.230 nan 0.000 0.423 82 Q N 3.624 123.512 119.800 0.147 0.000 2.337 82 Q HA 0.090 4.429 4.340 -0.002 0.000 0.270 82 Q C -0.106 175.974 176.000 0.133 0.000 1.002 82 Q CA -0.067 55.803 55.803 0.112 0.000 0.888 82 Q CB 1.124 29.902 28.738 0.065 0.000 1.222 82 Q HN 0.504 nan 8.270 nan 0.000 0.400 83 K N 2.007 122.445 120.400 0.063 0.000 2.336 83 K HA 0.274 4.593 4.320 -0.002 0.000 0.262 83 K C -2.249 174.260 176.600 -0.151 0.000 0.992 83 K CA -1.273 54.945 56.287 -0.115 0.000 0.927 83 K CB -0.463 31.976 32.500 -0.102 0.000 0.956 83 K HN 0.168 nan 8.250 nan 0.000 0.495 84 P HA -0.067 nan 4.420 nan 0.000 0.269 84 P C 0.240 177.509 177.300 -0.051 0.000 1.217 84 P CA -0.210 62.845 63.100 -0.074 0.000 0.783 84 P CB 0.771 32.492 31.700 0.034 0.000 0.898 85 S N -0.149 115.559 115.700 0.014 0.000 2.481 85 S HA -0.073 4.396 4.470 -0.002 0.000 0.231 85 S C 0.461 174.904 174.600 -0.262 0.000 0.996 85 S CA 0.633 58.788 58.200 -0.076 0.000 0.942 85 S CB -0.415 62.781 63.200 -0.007 0.000 0.768 85 S HN 0.529 nan 8.310 nan 0.000 0.520 86 Q N -0.245 119.228 119.800 -0.544 0.000 2.423 86 Q HA 0.415 4.754 4.340 -0.002 0.000 0.278 86 Q C -0.743 174.741 176.000 -0.860 0.000 1.097 86 Q CA -0.763 54.492 55.803 -0.914 0.000 0.809 86 Q CB 1.899 29.691 28.738 -1.577 0.000 1.391 86 Q HN 0.008 nan 8.270 nan 0.000 0.428 87 D N 0.698 120.723 120.400 -0.625 0.000 2.271 87 D HA 0.026 4.665 4.640 -0.002 0.000 0.206 87 D C -0.417 175.586 176.300 -0.494 0.000 0.967 87 D CA 1.075 54.829 54.000 -0.410 0.000 0.867 87 D CB 0.715 41.376 40.800 -0.232 0.000 0.960 87 D HN 0.417 nan 8.370 nan 0.000 0.509 88 E N -1.069 118.683 120.200 -0.746 0.000 2.293 88 E HA 0.251 4.600 4.350 -0.002 0.000 0.270 88 E C -0.496 175.433 176.600 -1.118 0.000 0.879 88 E CA -0.565 55.373 56.400 -0.770 0.000 0.756 88 E CB 1.862 31.378 29.700 -0.308 0.000 1.208 88 E HN 0.023 nan 8.360 nan 0.000 0.428 89 W N 1.662 122.182 121.300 -1.300 0.000 3.005 89 W HA 0.315 4.974 4.660 -0.001 0.000 0.374 89 W C 1.045 177.328 176.519 -0.392 0.000 1.076 89 W CA 0.330 57.214 57.345 -0.769 0.000 1.794 89 W CB 1.067 30.119 29.460 -0.679 0.000 1.113 89 W HN 0.965 nan 8.180 nan 0.000 0.584 90 G N 1.067 109.769 108.800 -0.163 0.000 2.512 90 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.254 90 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.254 90 G C 0.318 175.399 174.900 0.301 0.000 1.199 90 G CA 0.175 45.341 45.100 0.111 0.000 0.941 90 G HN 0.226 nan 8.290 nan 0.000 0.569 91 T N -2.721 112.000 114.554 0.279 0.000 2.881 91 T HA 0.589 4.938 4.350 -0.002 0.000 0.278 91 T C 1.635 176.596 174.700 0.435 0.000 0.982 91 T CA 0.929 63.223 62.100 0.325 0.000 0.989 91 T CB 1.131 70.112 68.868 0.188 0.000 1.058 91 T HN 1.034 nan 8.240 nan 0.000 0.529 92 T N 2.432 117.218 114.554 0.386 0.000 2.665 92 T HA -0.057 4.291 4.350 -0.002 0.000 0.268 92 T C -0.665 174.118 174.700 0.139 0.000 1.035 92 T CA 1.782 64.022 62.100 0.233 0.000 1.151 92 T CB -1.386 67.510 68.868 0.048 0.000 0.862 92 T HN 0.649 nan 8.240 nan 0.000 0.438 93 P HA -0.064 nan 4.420 nan 0.000 0.217 93 P C 0.945 178.308 177.300 0.106 0.000 1.150 93 P CA 1.163 64.286 63.100 0.038 0.000 0.832 93 P CB -0.099 31.604 31.700 0.003 0.000 0.787 94 D N 0.271 120.761 120.400 0.150 0.000 2.104 94 D HA -0.140 4.499 4.640 -0.002 0.000 0.194 94 D C 2.128 178.560 176.300 0.219 0.000 0.994 94 D CA 1.795 55.895 54.000 0.166 0.000 0.830 94 D CB -0.755 40.148 40.800 0.172 0.000 0.959 94 D HN 0.113 nan 8.370 nan 0.000 0.452 95 A N 0.591 123.594 122.820 0.307 0.000 1.898 95 A HA -0.154 4.165 4.320 -0.002 0.000 0.216 95 A C 2.163 179.924 177.584 0.296 0.000 1.181 95 A CA 1.627 53.850 52.037 0.310 0.000 0.620 95 A CB -0.475 18.850 19.000 0.543 0.000 0.819 95 A HN 0.138 nan 8.150 nan 0.000 0.442 96 M N 0.047 119.832 119.600 0.307 0.000 2.132 96 M HA -0.073 4.406 4.480 -0.002 0.000 0.263 96 M C 1.834 178.256 176.300 0.203 0.000 1.065 96 M CA 1.707 57.180 55.300 0.288 0.000 1.122 96 M CB -0.393 32.289 32.600 0.137 0.000 1.365 96 M HN 0.378 nan 8.290 nan 0.000 0.411 97 K N -0.410 120.077 120.400 0.145 0.000 2.032 97 K HA -0.129 4.190 4.320 -0.002 0.000 0.209 97 K C 2.026 178.695 176.600 0.115 0.000 1.048 97 K CA 1.562 57.915 56.287 0.110 0.000 0.927 97 K CB -0.602 31.950 32.500 0.087 0.000 0.712 97 K HN 0.434 nan 8.250 nan 0.000 0.441 98 A N 1.697 124.593 122.820 0.127 0.000 1.917 98 A HA -0.214 4.105 4.320 -0.002 0.000 0.219 98 A C 2.413 180.032 177.584 0.059 0.000 1.182 98 A CA 2.174 54.273 52.037 0.102 0.000 0.633 98 A CB -0.825 18.265 19.000 0.149 0.000 0.819 98 A HN 0.382 nan 8.150 nan 0.000 0.448 99 A N -0.429 122.464 122.820 0.121 0.000 1.930 99 A HA -0.035 4.284 4.320 -0.002 0.000 0.217 99 A C 2.134 179.837 177.584 0.198 0.000 1.175 99 A CA 1.448 53.620 52.037 0.224 0.000 0.627 99 A CB -0.553 18.781 19.000 0.557 0.000 0.815 99 A HN 0.505 nan 8.150 nan 0.000 0.443 100 I N -0.480 120.191 120.570 0.169 0.000 2.226 100 I HA -0.213 3.956 4.170 -0.002 0.000 0.245 100 I C 2.360 178.526 176.117 0.082 0.000 1.100 100 I CA 1.059 62.432 61.300 0.122 0.000 1.374 100 I CB -0.290 37.770 38.000 0.100 0.000 1.057 100 I HN 0.155 nan 8.210 nan 0.000 0.413 101 V N 0.759 120.714 119.914 0.068 0.000 2.287 101 V HA -0.309 3.810 4.120 -0.002 0.000 0.248 101 V C 2.429 178.540 176.094 0.027 0.000 1.053 101 V CA 1.906 64.232 62.300 0.044 0.000 1.027 101 V CB -0.639 31.210 31.823 0.043 0.000 0.646 101 V HN 0.366 nan 8.190 nan 0.000 0.447 102 L N 0.205 121.435 121.223 0.012 0.000 2.012 102 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 102 L C 2.514 179.382 176.870 -0.004 0.000 1.073 102 L CA 2.006 56.828 54.840 -0.032 0.000 0.748 102 L CB -0.822 41.160 42.059 -0.128 0.000 0.891 102 L HN 0.301 nan 8.230 nan 0.000 0.431 103 E N -0.089 120.144 120.200 0.055 0.000 2.106 103 E HA -0.201 4.148 4.350 -0.002 0.000 0.192 103 E C 2.192 178.818 176.600 0.043 0.000 0.984 103 E CA 1.028 57.465 56.400 0.062 0.000 0.806 103 E CB -0.191 29.572 29.700 0.105 0.000 0.750 103 E HN 0.571 nan 8.360 nan 0.000 0.458 104 K N 0.877 121.303 120.400 0.043 0.000 2.147 104 K HA -0.097 4.222 4.320 -0.002 0.000 0.205 104 K C 2.365 178.982 176.600 0.027 0.000 1.049 104 K CA 1.463 57.772 56.287 0.036 0.000 0.936 104 K CB -0.115 32.406 32.500 0.034 0.000 0.722 104 K HN 0.091 nan 8.250 nan 0.000 0.446 105 S N 1.133 116.842 115.700 0.016 0.000 2.387 105 S HA -0.074 4.395 4.470 -0.002 0.000 0.226 105 S C 2.043 176.648 174.600 0.008 0.000 1.026 105 S CA 0.651 58.857 58.200 0.010 0.000 0.972 105 S CB -0.483 62.717 63.200 0.001 0.000 0.814 105 S HN 0.173 nan 8.310 nan 0.000 0.477 106 L N 1.981 123.194 121.223 -0.016 0.000 2.046 106 L HA -0.113 4.226 4.340 -0.002 0.000 0.208 106 L C 2.974 179.880 176.870 0.060 0.000 1.077 106 L CA 1.749 56.572 54.840 -0.028 0.000 0.747 106 L CB -0.873 41.087 42.059 -0.165 0.000 0.896 106 L HN 0.525 nan 8.230 nan 0.000 0.432 107 N N -0.302 118.437 118.700 0.064 0.000 2.104 107 N HA -0.274 4.465 4.740 -0.002 0.000 0.190 107 N C 1.985 177.536 175.510 0.069 0.000 1.024 107 N CA 1.214 54.314 53.050 0.083 0.000 0.853 107 N CB 0.146 38.671 38.487 0.064 0.000 1.008 107 N HN 0.234 nan 8.380 nan 0.000 0.424 108 Q N 0.902 120.732 119.800 0.051 0.000 2.119 108 Q HA 0.011 4.350 4.340 -0.002 0.000 0.201 108 Q C 1.806 177.839 176.000 0.054 0.000 0.972 108 Q CA 1.710 57.539 55.803 0.045 0.000 0.847 108 Q CB -0.415 28.343 28.738 0.034 0.000 0.903 108 Q HN 0.422 nan 8.270 nan 0.000 0.433 109 A N 0.089 122.946 122.820 0.062 0.000 1.902 109 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 109 A C 2.093 179.730 177.584 0.088 0.000 1.181 109 A CA 1.420 53.500 52.037 0.072 0.000 0.623 109 A CB -0.803 18.246 19.000 0.080 0.000 0.818 109 A HN 0.449 nan 8.150 nan 0.000 0.443 110 L N -0.716 120.575 121.223 0.112 0.000 2.042 110 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 110 L C 2.574 179.514 176.870 0.117 0.000 1.076 110 L CA 1.268 56.178 54.840 0.117 0.000 0.749 110 L CB -0.585 41.566 42.059 0.154 0.000 0.893 110 L HN 0.374 nan 8.230 nan 0.000 0.432 111 L N -0.709 120.568 121.223 0.090 0.000 2.093 111 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 111 L C 2.227 179.154 176.870 0.096 0.000 1.085 111 L CA 0.941 55.825 54.840 0.074 0.000 0.755 111 L CB -0.581 41.499 42.059 0.036 0.000 0.904 111 L HN 0.264 nan 8.230 nan 0.000 0.435 112 D N -0.015 120.431 120.400 0.077 0.000 2.117 112 D HA -0.173 4.466 4.640 -0.002 0.000 0.197 112 D C 2.049 178.392 176.300 0.071 0.000 0.987 112 D CA 1.013 55.051 54.000 0.065 0.000 0.829 112 D CB -0.119 40.709 40.800 0.047 0.000 0.961 112 D HN 0.111 nan 8.370 nan 0.000 0.460 113 L N 0.502 121.772 121.223 0.078 0.000 2.093 113 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 113 L C 2.152 179.071 176.870 0.082 0.000 1.085 113 L CA 1.735 56.613 54.840 0.063 0.000 0.755 113 L CB -0.637 41.454 42.059 0.053 0.000 0.904 113 L HN 0.142 nan 8.230 nan 0.000 0.435 114 H N -0.331 118.761 119.070 0.037 0.000 2.357 114 H HA -0.059 4.495 4.556 -0.002 0.000 0.301 114 H C 1.964 177.311 175.328 0.032 0.000 1.082 114 H CA 1.492 57.566 56.048 0.042 0.000 1.342 114 H CB 0.160 29.949 29.762 0.045 0.000 1.389 114 H HN 0.435 nan 8.280 nan 0.000 0.511 115 A N 1.257 124.204 122.820 0.211 0.000 1.908 115 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 115 A C 2.586 180.201 177.584 0.051 0.000 1.181 115 A CA 1.546 53.661 52.037 0.130 0.000 0.627 115 A CB -0.896 18.160 19.000 0.093 0.000 0.818 115 A HN 0.429 nan 8.150 nan 0.000 0.445 116 L N 0.046 121.287 121.223 0.030 0.000 2.017 116 L HA -0.009 4.330 4.340 -0.002 0.000 0.208 116 L C 2.386 179.240 176.870 -0.026 0.000 1.073 116 L CA 2.458 57.297 54.840 -0.002 0.000 0.745 116 L CB -1.066 40.986 42.059 -0.011 0.000 0.894 116 L HN 0.282 nan 8.230 nan 0.000 0.432 117 G N -1.687 107.086 108.800 -0.045 0.000 2.422 117 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.218 117 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.218 117 G C 1.700 176.555 174.900 -0.074 0.000 1.146 117 G CA 0.955 46.014 45.100 -0.069 0.000 0.769 117 G HN 0.523 nan 8.290 nan 0.000 0.547 118 S N 0.981 116.629 115.700 -0.086 0.000 2.368 118 S HA 0.076 4.544 4.470 -0.002 0.000 0.224 118 S C 2.700 177.295 174.600 -0.008 0.000 1.029 118 S CA 1.607 59.782 58.200 -0.042 0.000 0.988 118 S CB -0.452 62.753 63.200 0.010 0.000 0.838 118 S HN 0.542 nan 8.310 nan 0.000 0.462 119 A N 0.837 123.655 122.820 -0.003 0.000 1.972 119 A HA -0.028 4.290 4.320 -0.002 0.000 0.219 119 A C 2.135 179.712 177.584 -0.010 0.000 1.169 119 A CA 1.305 53.341 52.037 -0.002 0.000 0.635 119 A CB -0.464 18.535 19.000 -0.001 0.000 0.810 119 A HN 0.624 nan 8.150 nan 0.000 0.446 120 Q N -1.395 118.393 119.800 -0.020 0.000 2.360 120 Q HA 0.353 4.692 4.340 -0.002 0.000 0.202 120 Q C 0.591 176.584 176.000 -0.012 0.000 0.915 120 Q CA 0.583 56.372 55.803 -0.023 0.000 0.943 120 Q CB -0.154 28.560 28.738 -0.040 0.000 1.064 120 Q HN 0.910 nan 8.270 nan 0.000 0.511 121 A N 2.403 125.218 122.820 -0.008 0.000 2.519 121 A HA -0.177 4.141 4.320 -0.002 0.000 0.297 121 A C -0.256 177.333 177.584 0.010 0.000 1.472 121 A CA 0.944 52.981 52.037 0.000 0.000 0.739 121 A CB -1.600 17.403 19.000 0.005 0.000 1.096 121 A HN 0.258 nan 8.150 nan 0.000 0.414 122 D N 0.475 120.878 120.400 0.006 0.000 2.460 122 D HA 0.375 5.014 4.640 -0.002 0.000 0.268 122 D C -0.895 175.428 176.300 0.037 0.000 1.153 122 D CA -1.431 52.592 54.000 0.039 0.000 0.929 122 D CB 0.831 41.661 40.800 0.050 0.000 1.015 122 D HN 0.276 nan 8.370 nan 0.000 0.502 123 P HA -0.155 nan 4.420 nan 0.000 0.221 123 P C 1.404 178.747 177.300 0.073 0.000 1.150 123 P CA 0.704 63.828 63.100 0.040 0.000 0.800 123 P CB 0.273 32.002 31.700 0.047 0.000 0.787 124 H N 0.573 119.663 119.070 0.034 0.000 2.321 124 H HA -0.105 4.450 4.556 -0.002 0.000 0.300 124 H C 1.930 177.316 175.328 0.097 0.000 1.087 124 H CA 1.261 57.343 56.048 0.057 0.000 1.319 124 H CB -0.542 29.235 29.762 0.024 0.000 1.379 124 H HN -0.039 nan 8.280 nan 0.000 0.501 125 L N 0.776 122.099 121.223 0.168 0.000 2.017 125 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 125 L C 2.845 179.770 176.870 0.091 0.000 1.073 125 L CA 1.840 56.766 54.840 0.144 0.000 0.745 125 L CB -1.096 41.037 42.059 0.124 0.000 0.894 125 L HN 0.331 nan 8.230 nan 0.000 0.432 126 C N -0.219 119.059 119.300 -0.037 0.000 2.413 126 C HA -0.170 4.289 4.460 -0.002 0.000 0.276 126 C C 2.506 177.522 174.990 0.044 0.000 1.236 126 C CA 1.037 59.960 59.018 -0.159 0.000 1.735 126 C CB -1.192 26.336 27.740 -0.353 0.000 2.031 126 C HN 0.729 nan 8.230 nan 0.000 0.474 127 D N -0.149 120.264 120.400 0.022 0.000 2.097 127 D HA -0.184 4.455 4.640 -0.002 0.000 0.195 127 D C 1.869 178.177 176.300 0.013 0.000 0.989 127 D CA 1.148 55.153 54.000 0.008 0.000 0.827 127 D CB -0.396 40.381 40.800 -0.037 0.000 0.966 127 D HN 0.458 nan 8.370 nan 0.000 0.456 128 F N 0.817 120.679 119.950 -0.146 0.000 2.063 128 F HA -0.213 4.312 4.527 -0.002 0.000 0.298 128 F C 1.968 177.882 175.800 0.190 0.000 1.109 128 F CA 1.604 59.608 58.000 0.007 0.000 1.212 128 F CB -0.357 38.616 39.000 -0.045 0.000 0.973 128 F HN 0.031 nan 8.300 nan 0.000 0.480 129 L N -0.223 121.112 121.223 0.186 0.000 2.093 129 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 129 L C 2.410 179.360 176.870 0.134 0.000 1.085 129 L CA 1.600 56.538 54.840 0.165 0.000 0.755 129 L CB -0.740 41.464 42.059 0.242 0.000 0.904 129 L HN 0.201 nan 8.230 nan 0.000 0.435 130 E N -0.304 119.956 120.200 0.100 0.000 2.047 130 E HA -0.169 4.180 4.350 -0.002 0.000 0.191 130 E C 2.326 178.877 176.600 -0.082 0.000 0.987 130 E CA 1.522 57.943 56.400 0.035 0.000 0.799 130 E CB -0.018 29.714 29.700 0.053 0.000 0.752 130 E HN 0.315 nan 8.360 nan 0.000 0.449 131 S N -0.093 115.482 115.700 -0.209 0.000 2.368 131 S HA -0.133 4.335 4.470 -0.002 0.000 0.225 131 S C 1.575 175.826 174.600 -0.580 0.000 1.030 131 S CA 1.060 58.988 58.200 -0.453 0.000 0.999 131 S CB -0.161 62.589 63.200 -0.751 0.000 0.844 131 S HN 0.344 nan 8.310 nan 0.000 0.459 132 H N -2.012 116.910 119.070 -0.246 0.000 2.750 132 H HA 0.348 4.903 4.556 -0.002 0.000 0.263 132 H C 0.733 175.676 175.328 -0.642 0.000 0.964 132 H CA 0.282 56.045 56.048 -0.474 0.000 1.205 132 H CB 0.328 29.662 29.762 -0.714 0.000 1.454 132 H HN 0.398 nan 8.280 nan 0.000 0.503 133 F N -0.590 119.303 119.950 -0.095 0.000 2.421 133 F HA 0.136 4.663 4.527 -0.001 0.000 0.270 133 F C 2.146 177.956 175.800 0.016 0.000 0.894 133 F CA -0.047 57.941 58.000 -0.020 0.000 1.128 133 F CB -0.058 38.930 39.000 -0.021 0.000 1.011 133 F HN -0.148 nan 8.300 nan 0.000 0.788 134 L N 0.244 121.575 121.223 0.181 0.000 2.046 134 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 134 L C 1.848 178.745 176.870 0.046 0.000 1.077 134 L CA 1.779 56.680 54.840 0.102 0.000 0.747 134 L CB -0.447 41.644 42.059 0.053 0.000 0.896 134 L HN 0.155 nan 8.230 nan 0.000 0.432 135 D N -0.179 120.225 120.400 0.006 0.000 2.194 135 D HA -0.143 4.496 4.640 -0.002 0.000 0.204 135 D C 2.093 178.385 176.300 -0.013 0.000 0.964 135 D CA 0.827 54.818 54.000 -0.015 0.000 0.846 135 D CB 0.195 40.972 40.800 -0.039 0.000 0.962 135 D HN 0.246 nan 8.370 nan 0.000 0.490 136 E N 0.130 120.318 120.200 -0.020 0.000 2.077 136 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 136 E C 1.907 178.518 176.600 0.018 0.000 0.989 136 E CA 0.768 57.155 56.400 -0.021 0.000 0.800 136 E CB 0.049 29.712 29.700 -0.062 0.000 0.746 136 E HN 0.304 nan 8.360 nan 0.000 0.452 137 E N 0.544 120.781 120.200 0.062 0.000 2.031 137 E HA -0.146 4.203 4.350 -0.002 0.000 0.193 137 E C 2.360 178.986 176.600 0.043 0.000 0.994 137 E CA 0.623 57.068 56.400 0.075 0.000 0.800 137 E CB -0.478 29.290 29.700 0.113 0.000 0.752 137 E HN 0.085 nan 8.360 nan 0.000 0.447 138 V N 1.762 121.694 119.914 0.030 0.000 2.282 138 V HA -0.301 3.818 4.120 -0.002 0.000 0.249 138 V C 2.349 178.445 176.094 0.004 0.000 1.057 138 V CA 2.069 64.377 62.300 0.014 0.000 1.032 138 V CB -0.397 31.429 31.823 0.005 0.000 0.645 138 V HN 0.257 nan 8.190 nan 0.000 0.447 139 K N -0.691 119.707 120.400 -0.004 0.000 2.057 139 K HA -0.187 4.132 4.320 -0.002 0.000 0.207 139 K C 2.091 178.681 176.600 -0.016 0.000 1.049 139 K CA 1.540 57.818 56.287 -0.015 0.000 0.931 139 K CB -0.366 32.121 32.500 -0.022 0.000 0.714 139 K HN 0.300 nan 8.250 nan 0.000 0.440 140 L N 1.419 122.639 121.223 -0.005 0.000 2.056 140 L HA -0.086 4.253 4.340 -0.002 0.000 0.207 140 L C 1.924 178.803 176.870 0.015 0.000 1.078 140 L CA 1.406 56.245 54.840 -0.001 0.000 0.749 140 L CB -0.185 41.875 42.059 0.003 0.000 0.901 140 L HN 0.105 nan 8.230 nan 0.000 0.433 141 I N -0.337 120.248 120.570 0.026 0.000 2.286 141 I HA -0.299 3.870 4.170 -0.002 0.000 0.248 141 I C 2.470 178.591 176.117 0.006 0.000 1.115 141 I CA 1.388 62.707 61.300 0.032 0.000 1.392 141 I CB -0.366 37.656 38.000 0.036 0.000 1.065 141 I HN 0.260 nan 8.210 nan 0.000 0.418 142 K N 1.767 122.160 120.400 -0.010 0.000 2.026 142 K HA -0.231 4.088 4.320 -0.002 0.000 0.208 142 K C 2.046 178.606 176.600 -0.067 0.000 1.048 142 K CA 1.726 57.996 56.287 -0.028 0.000 0.929 142 K CB -0.279 32.206 32.500 -0.025 0.000 0.713 142 K HN 0.116 nan 8.250 nan 0.000 0.439 143 K N -0.192 120.151 120.400 -0.095 0.000 2.063 143 K HA -0.121 4.198 4.320 -0.002 0.000 0.208 143 K C 2.069 178.462 176.600 -0.345 0.000 1.048 143 K CA 1.849 58.002 56.287 -0.224 0.000 0.928 143 K CB -0.116 32.284 32.500 -0.168 0.000 0.713 143 K HN 0.187 nan 8.250 nan 0.000 0.442 144 M N -0.311 119.219 119.600 -0.117 0.000 2.175 144 M HA -0.063 4.416 4.480 -0.002 0.000 0.264 144 M C 2.260 178.561 176.300 0.000 0.000 1.063 144 M CA 1.634 56.928 55.300 -0.009 0.000 1.119 144 M CB -0.354 32.322 32.600 0.127 0.000 1.377 144 M HN 0.385 nan 8.290 nan 0.000 0.415 145 G N 0.445 109.239 108.800 -0.011 0.000 2.421 145 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.216 145 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.216 145 G C 0.981 175.876 174.900 -0.009 0.000 1.171 145 G CA 1.171 46.270 45.100 -0.001 0.000 0.775 145 G HN 0.328 nan 8.290 nan 0.000 0.543 146 D N 0.329 120.705 120.400 -0.039 0.000 2.106 146 D HA -0.124 4.515 4.640 -0.002 0.000 0.191 146 D C 2.246 178.599 176.300 0.090 0.000 0.997 146 D CA 1.141 55.137 54.000 -0.006 0.000 0.834 146 D CB -0.485 40.286 40.800 -0.048 0.000 0.956 146 D HN 0.292 nan 8.370 nan 0.000 0.448 147 H N 0.277 119.354 119.070 0.012 0.000 2.319 147 H HA -0.048 4.507 4.556 -0.002 0.000 0.299 147 H C 2.367 177.578 175.328 -0.195 0.000 1.092 147 H CA 0.452 56.496 56.048 -0.008 0.000 1.302 147 H CB -0.811 28.941 29.762 -0.017 0.000 1.373 147 H HN 0.141 nan 8.280 nan 0.000 0.497 148 L N 0.076 121.301 121.223 0.004 0.000 2.012 148 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 148 L C 2.204 179.023 176.870 -0.084 0.000 1.073 148 L CA 1.739 56.538 54.840 -0.068 0.000 0.748 148 L CB -0.442 41.611 42.059 -0.009 0.000 0.891 148 L HN 0.284 nan 8.230 nan 0.000 0.431 149 T N -0.163 114.370 114.554 -0.035 0.000 2.720 149 T HA -0.193 4.156 4.350 -0.002 0.000 0.268 149 T C 1.672 176.345 174.700 -0.044 0.000 1.037 149 T CA 1.605 63.688 62.100 -0.027 0.000 1.144 149 T CB -0.241 68.626 68.868 -0.001 0.000 0.864 149 T HN 0.398 nan 8.240 nan 0.000 0.444 150 N N 0.705 119.380 118.700 -0.041 0.000 2.171 150 N HA 0.034 4.772 4.740 -0.002 0.000 0.184 150 N C 1.981 177.381 175.510 -0.183 0.000 1.021 150 N CA 0.991 54.020 53.050 -0.035 0.000 0.854 150 N CB -0.225 38.340 38.487 0.130 0.000 0.994 150 N HN 0.376 nan 8.380 nan 0.000 0.426 151 I N 1.877 122.170 120.570 -0.461 0.000 2.163 151 I HA -0.294 3.875 4.170 -0.002 0.000 0.243 151 I C 2.453 178.437 176.117 -0.222 0.000 1.085 151 I CA 1.231 62.217 61.300 -0.524 0.000 1.347 151 I CB -0.341 37.258 38.000 -0.669 0.000 1.044 151 I HN 0.108 nan 8.210 nan 0.000 0.408 152 Q N 0.390 120.097 119.800 -0.155 0.000 2.061 152 Q HA -0.267 4.072 4.340 -0.002 0.000 0.204 152 Q C 2.376 178.345 176.000 -0.051 0.000 0.984 152 Q CA 1.833 57.590 55.803 -0.077 0.000 0.846 152 Q CB -0.410 28.297 28.738 -0.051 0.000 0.902 152 Q HN 0.467 nan 8.270 nan 0.000 0.421 153 R N 0.921 121.393 120.500 -0.046 0.000 2.105 153 R HA -0.167 4.172 4.340 -0.002 0.000 0.239 153 R C 1.920 178.211 176.300 -0.014 0.000 1.135 153 R CA 1.321 57.409 56.100 -0.021 0.000 0.967 153 R CB -0.260 30.034 30.300 -0.010 0.000 0.861 153 R HN 0.268 nan 8.270 nan 0.000 0.442 154 L N 1.065 122.273 121.223 -0.025 0.000 2.131 154 L HA -0.052 4.287 4.340 -0.002 0.000 0.206 154 L C 2.398 179.269 176.870 0.001 0.000 1.087 154 L CA 0.741 55.579 54.840 -0.002 0.000 0.767 154 L CB -0.010 42.054 42.059 0.008 0.000 0.917 154 L HN 0.182 nan 8.230 nan 0.000 0.441 155 V N -4.047 115.856 119.914 -0.017 0.000 3.541 155 V HA 0.207 4.326 4.120 -0.002 0.000 0.267 155 V C 2.042 178.138 176.094 0.003 0.000 1.213 155 V CA 0.926 63.225 62.300 -0.001 0.000 1.149 155 V CB -0.754 31.065 31.823 -0.006 0.000 0.822 155 V HN 0.281 nan 8.190 nan 0.000 0.462 156 G N 0.995 109.793 108.800 -0.002 0.000 2.414 156 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.215 156 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.215 156 G C 1.617 176.521 174.900 0.007 0.000 1.188 156 G CA 1.175 46.277 45.100 0.002 0.000 0.783 156 G HN 0.526 nan 8.290 nan 0.000 0.537 157 S N -0.102 115.604 115.700 0.009 0.000 2.365 157 S HA -0.035 4.434 4.470 -0.002 0.000 0.221 157 S C 0.906 175.515 174.600 0.016 0.000 1.037 157 S CA 1.140 59.347 58.200 0.013 0.000 1.060 157 S CB -0.133 63.077 63.200 0.016 0.000 0.974 157 S HN 0.524 nan 8.310 nan 0.000 0.427 158 Q N -1.984 117.829 119.800 0.020 0.000 2.487 158 Q HA 0.426 4.765 4.340 -0.002 0.000 0.234 158 Q C 0.071 176.090 176.000 0.031 0.000 0.828 158 Q CA -0.041 55.775 55.803 0.023 0.000 0.907 158 Q CB 1.669 30.421 28.738 0.023 0.000 1.462 158 Q HN 0.277 nan 8.270 nan 0.000 0.442 159 A N 2.089 124.927 122.820 0.031 0.000 1.877 159 A HA -0.084 4.235 4.320 -0.002 0.000 0.216 159 A C 1.734 179.351 177.584 0.056 0.000 1.186 159 A CA 2.221 54.282 52.037 0.039 0.000 0.620 159 A CB -0.686 18.336 19.000 0.038 0.000 0.822 159 A HN 0.835 nan 8.150 nan 0.000 0.443 160 G N -0.205 108.626 108.800 0.052 0.000 2.421 160 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.216 160 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.216 160 G C 1.539 176.491 174.900 0.086 0.000 1.171 160 G CA 1.186 46.324 45.100 0.063 0.000 0.775 160 G HN 0.568 nan 8.290 nan 0.000 0.543 161 L N 1.457 122.721 121.223 0.067 0.000 2.046 161 L HA 0.133 4.472 4.340 -0.002 0.000 0.208 161 L C 2.745 179.700 176.870 0.141 0.000 1.077 161 L CA 2.487 57.384 54.840 0.095 0.000 0.747 161 L CB -0.867 41.227 42.059 0.057 0.000 0.896 161 L HN 0.158 nan 8.230 nan 0.000 0.432 162 G N -1.209 107.650 108.800 0.099 0.000 2.418 162 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.217 162 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.217 162 G C 1.489 176.460 174.900 0.118 0.000 1.158 162 G CA 0.778 45.933 45.100 0.092 0.000 0.771 162 G HN 0.539 nan 8.290 nan 0.000 0.545 163 E N -0.816 119.456 120.200 0.120 0.000 2.085 163 E HA -0.199 4.150 4.350 -0.002 0.000 0.194 163 E C 2.029 178.739 176.600 0.183 0.000 0.994 163 E CA 0.970 57.456 56.400 0.143 0.000 0.801 163 E CB -0.301 29.483 29.700 0.140 0.000 0.743 163 E HN 0.533 nan 8.360 nan 0.000 0.453 164 Y N 0.777 121.115 120.300 0.062 0.000 2.145 164 Y HA -0.173 4.377 4.550 -0.002 0.000 0.286 164 Y C 1.849 177.763 175.900 0.024 0.000 1.145 164 Y CA 1.642 59.763 58.100 0.036 0.000 1.148 164 Y CB -0.252 38.222 38.460 0.022 0.000 0.981 164 Y HN 0.027 nan 8.280 nan 0.000 0.507 165 L N -1.168 120.097 121.223 0.070 0.000 2.083 165 L HA -0.215 4.124 4.340 -0.002 0.000 0.209 165 L C 2.340 179.164 176.870 -0.076 0.000 1.083 165 L CA 1.541 56.356 54.840 -0.042 0.000 0.752 165 L CB -0.689 41.412 42.059 0.071 0.000 0.899 165 L HN 0.307 nan 8.230 nan 0.000 0.433 166 F N 0.836 120.703 119.950 -0.138 0.000 2.146 166 F HA -0.209 4.317 4.527 -0.001 0.000 0.298 166 F C 2.641 178.290 175.800 -0.252 0.000 1.096 166 F CA 1.626 59.517 58.000 -0.181 0.000 1.275 166 F CB -0.146 38.756 39.000 -0.164 0.000 1.008 166 F HN 0.050 nan 8.300 nan 0.000 0.480 167 E N 0.475 120.530 120.200 -0.241 0.000 2.106 167 E HA -0.193 4.156 4.350 -0.002 0.000 0.192 167 E C 2.230 178.577 176.600 -0.421 0.000 0.984 167 E CA 0.919 57.104 56.400 -0.359 0.000 0.806 167 E CB -0.081 29.505 29.700 -0.190 0.000 0.750 167 E HN 0.319 nan 8.360 nan 0.000 0.458 168 R N -0.091 120.140 120.500 -0.450 0.000 2.073 168 R HA 0.036 4.375 4.340 -0.002 0.000 0.229 168 R C 2.441 178.546 176.300 -0.325 0.000 1.120 168 R CA 0.707 56.556 56.100 -0.419 0.000 0.967 168 R CB -0.285 29.684 30.300 -0.551 0.000 0.862 168 R HN 0.291 nan 8.270 nan 0.000 0.436 169 L N -0.893 120.133 121.223 -0.328 0.000 2.575 169 L HA 0.122 4.461 4.340 -0.002 0.000 0.228 169 L C 1.571 178.258 176.870 -0.305 0.000 1.075 169 L CA 0.464 55.153 54.840 -0.252 0.000 0.867 169 L CB 0.241 42.198 42.059 -0.169 0.000 1.097 169 L HN 0.051 nan 8.230 nan 0.000 0.485 170 T N -0.311 113.934 114.554 -0.515 0.000 3.046 170 T HA 0.258 4.607 4.350 -0.002 0.000 0.242 170 T C 0.771 175.113 174.700 -0.597 0.000 1.018 170 T CA 0.128 61.863 62.100 -0.608 0.000 1.131 170 T CB 0.286 68.558 68.868 -0.993 0.000 0.904 170 T HN -0.078 nan 8.240 nan 0.000 0.459 171 L N 2.119 122.922 121.223 -0.702 0.000 2.350 171 L HA 0.372 4.711 4.340 -0.002 0.000 0.275 171 L C 0.431 177.136 176.870 -0.274 0.000 1.099 171 L CA -0.691 53.844 54.840 -0.508 0.000 0.808 171 L CB 0.911 42.628 42.059 -0.570 0.000 1.149 171 L HN 0.022 nan 8.230 nan 0.000 0.442 172 K N 0.000 120.310 120.400 -0.150 0.000 2.780 172 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 172 K CA 0.000 56.250 56.287 -0.061 0.000 0.838 172 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543