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 2zl3_1_A DATA FIRST_RESID 20 DATA SEQUENCE DIYSRLLKDR IVLLSGEIND SVASSIVAQL LFLEAEDPEK DIGLYINSPG DATA SEQUENCE GVITSGLSIY DTMNFIRPDV STICIGQAAA MGAFLLSCGA KGKRFSLPHS DATA SEQUENCE RIMIHQPLGG AQGQASDIEI ISNEILRLKG LMNSILAQNS GQSLEQIAKD DATA SEQUENCE TDRDFYMSAK EAKEYGLIDK VLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.263 176.300 -0.061 0.000 2.045 20 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 20 D CB 0.000 40.807 40.800 0.012 0.000 0.688 21 I N 3.431 123.907 120.570 -0.157 0.000 2.315 21 I HA -0.225 3.945 4.170 0.000 0.000 0.251 21 I C 1.269 177.244 176.117 -0.238 0.000 1.125 21 I CA 1.664 62.815 61.300 -0.248 0.000 1.392 21 I CB -0.234 37.528 38.000 -0.397 0.000 1.065 21 I HN 0.509 nan 8.210 nan 0.000 0.424 22 Y N -0.711 119.585 120.300 -0.006 0.000 2.337 22 Y HA -0.031 4.519 4.550 0.000 0.000 0.293 22 Y C 2.704 178.608 175.900 0.007 0.000 1.123 22 Y CA 1.070 59.169 58.100 -0.000 0.000 1.201 22 Y CB -0.927 37.533 38.460 0.001 0.000 1.011 22 Y HN 0.055 nan 8.280 nan 0.000 0.545 23 S N -0.467 115.310 115.700 0.130 0.000 2.453 23 S HA -0.091 4.379 4.470 0.000 0.000 0.231 23 S C 2.106 176.746 174.600 0.066 0.000 1.005 23 S CA 0.486 58.730 58.200 0.075 0.000 0.949 23 S CB -0.036 63.182 63.200 0.031 0.000 0.774 23 S HN 0.267 nan 8.310 nan 0.000 0.510 24 R N 1.246 121.771 120.500 0.042 0.000 2.127 24 R HA 0.188 4.528 4.340 0.000 0.000 0.217 24 R C 1.838 178.164 176.300 0.044 0.000 1.074 24 R CA 0.711 56.829 56.100 0.030 0.000 0.991 24 R CB -0.497 29.800 30.300 -0.005 0.000 0.895 24 R HN 0.399 nan 8.270 nan 0.000 0.450 25 L N 0.467 121.720 121.223 0.051 0.000 2.179 25 L HA -0.109 4.231 4.340 0.000 0.000 0.208 25 L C 2.313 179.242 176.870 0.100 0.000 1.096 25 L CA 0.372 55.246 54.840 0.057 0.000 0.779 25 L CB -0.322 41.769 42.059 0.053 0.000 0.922 25 L HN 0.121 nan 8.230 nan 0.000 0.443 26 L N 0.100 121.403 121.223 0.133 0.000 2.275 26 L HA -0.173 4.167 4.340 0.000 0.000 0.215 26 L C 2.396 179.382 176.870 0.194 0.000 1.119 26 L CA 1.590 56.538 54.840 0.179 0.000 0.790 26 L CB -0.446 41.733 42.059 0.201 0.000 0.919 26 L HN 0.092 nan 8.230 nan 0.000 0.443 27 K N -0.641 119.849 120.400 0.150 0.000 2.057 27 K HA -0.124 4.196 4.320 0.000 0.000 0.206 27 K C 0.775 177.430 176.600 0.092 0.000 1.050 27 K CA 1.466 57.833 56.287 0.133 0.000 0.935 27 K CB 0.044 32.600 32.500 0.094 0.000 0.715 27 K HN 0.347 nan 8.250 nan 0.000 0.439 28 D N 1.001 121.448 120.400 0.079 0.000 2.352 28 D HA 0.020 4.660 4.640 0.000 0.000 0.236 28 D C -0.452 175.895 176.300 0.078 0.000 1.148 28 D CA 0.195 54.233 54.000 0.064 0.000 0.844 28 D CB 0.215 41.046 40.800 0.051 0.000 0.933 28 D HN 0.182 nan 8.370 nan 0.000 0.507 29 R N -0.047 120.507 120.500 0.090 0.000 3.525 29 R HA -0.172 4.168 4.340 0.000 0.000 0.276 29 R C -0.216 176.164 176.300 0.134 0.000 1.116 29 R CA 0.475 56.633 56.100 0.095 0.000 0.745 29 R CB -2.380 27.955 30.300 0.058 0.000 1.185 29 R HN 0.326 nan 8.270 nan 0.000 0.454 30 I N 0.972 121.633 120.570 0.152 0.000 2.354 30 I HA 0.339 4.509 4.170 0.000 0.000 0.292 30 I C 0.367 176.599 176.117 0.192 0.000 0.989 30 I CA -0.999 60.422 61.300 0.202 0.000 1.188 30 I CB 2.070 40.148 38.000 0.130 0.000 1.342 30 I HN -0.195 nan 8.210 nan 0.000 0.457 31 V N 6.986 127.040 119.914 0.233 0.000 2.487 31 V HA 0.366 4.486 4.120 0.000 0.000 0.298 31 V C -0.230 175.987 176.094 0.204 0.000 1.028 31 V CA -0.695 61.715 62.300 0.183 0.000 0.860 31 V CB 2.258 34.170 31.823 0.148 0.000 0.991 31 V HN 0.420 nan 8.190 nan 0.000 0.427 32 L N 5.650 126.953 121.223 0.132 0.000 2.257 32 L HA 0.463 4.803 4.340 0.000 0.000 0.290 32 L C -0.457 176.444 176.870 0.051 0.000 1.044 32 L CA -0.324 54.582 54.840 0.111 0.000 0.810 32 L CB 1.380 43.481 42.059 0.070 0.000 1.193 32 L HN 0.560 nan 8.230 nan 0.000 0.425 33 L N 4.878 126.150 121.223 0.083 0.000 2.321 33 L HA 0.394 4.734 4.340 0.000 0.000 0.272 33 L C -0.066 176.833 176.870 0.048 0.000 1.050 33 L CA 0.140 55.011 54.840 0.051 0.000 0.893 33 L CB 1.109 43.208 42.059 0.066 0.000 1.272 33 L HN 0.570 nan 8.230 nan 0.000 0.435 34 S N 3.763 119.473 115.700 0.016 0.000 2.472 34 S HA 0.923 5.393 4.470 0.000 0.000 0.303 34 S C 0.284 174.893 174.600 0.014 0.000 1.099 34 S CA 0.413 58.627 58.200 0.022 0.000 1.077 34 S CB 0.924 64.133 63.200 0.015 0.000 1.031 34 S HN 1.768 nan 8.310 nan 0.000 0.487 35 G N 3.167 111.983 108.800 0.025 0.000 2.632 35 G HA2 -0.189 3.771 3.960 0.000 0.000 0.224 35 G HA3 -0.189 3.771 3.960 0.000 0.000 0.224 35 G C -0.447 174.466 174.900 0.022 0.000 1.341 35 G CA -0.041 45.072 45.100 0.022 0.000 0.880 35 G HN 1.018 nan 8.290 nan 0.000 0.566 36 E N -0.462 119.749 120.200 0.019 0.000 2.392 36 E HA 0.396 4.746 4.350 0.000 0.000 0.264 36 E C 0.467 177.078 176.600 0.018 0.000 1.024 36 E CA -0.275 56.136 56.400 0.019 0.000 0.903 36 E CB 0.215 29.926 29.700 0.018 0.000 0.963 36 E HN 0.432 nan 8.360 nan 0.000 0.432 37 I N 4.494 125.077 120.570 0.021 0.000 2.353 37 I HA 0.271 4.441 4.170 0.000 0.000 0.293 37 I C -0.221 175.907 176.117 0.018 0.000 0.992 37 I CA -0.619 60.695 61.300 0.022 0.000 1.268 37 I CB 0.984 39.003 38.000 0.032 0.000 1.387 37 I HN 0.590 nan 8.210 nan 0.000 0.478 38 N N 2.768 121.477 118.700 0.016 0.000 2.934 38 N HA 0.241 4.981 4.740 0.000 0.000 0.253 38 N C -0.112 175.405 175.510 0.012 0.000 1.466 38 N CA -0.763 52.294 53.050 0.012 0.000 0.858 38 N CB 0.633 39.125 38.487 0.008 0.000 1.459 38 N HN 0.271 nan 8.380 nan 0.000 0.532 39 D N -0.319 120.086 120.400 0.008 0.000 2.133 39 D HA -0.219 4.421 4.640 0.000 0.000 0.195 39 D C 1.379 177.684 176.300 0.007 0.000 0.997 39 D CA 1.758 55.762 54.000 0.008 0.000 0.840 39 D CB -0.239 40.563 40.800 0.004 0.000 0.947 39 D HN 0.529 nan 8.370 nan 0.000 0.452 40 S N -0.012 115.691 115.700 0.004 0.000 2.348 40 S HA -0.132 4.338 4.470 0.000 0.000 0.221 40 S C 2.220 176.820 174.600 0.000 0.000 1.033 40 S CA 1.203 59.404 58.200 0.001 0.000 1.010 40 S CB -0.295 62.904 63.200 -0.001 0.000 0.891 40 S HN 0.052 nan 8.310 nan 0.000 0.442 41 V N 2.158 122.072 119.914 0.001 0.000 2.343 41 V HA -0.104 4.016 4.120 0.000 0.000 0.247 41 V C 2.892 178.993 176.094 0.010 0.000 1.051 41 V CA 1.779 64.079 62.300 -0.000 0.000 1.036 41 V CB -1.379 30.445 31.823 0.002 0.000 0.654 41 V HN 0.623 nan 8.190 nan 0.000 0.451 42 A N -0.541 122.290 122.820 0.019 0.000 1.902 42 A HA -0.241 4.079 4.320 0.000 0.000 0.217 42 A C 2.568 180.169 177.584 0.027 0.000 1.181 42 A CA 2.177 54.232 52.037 0.030 0.000 0.623 42 A CB -0.872 18.148 19.000 0.033 0.000 0.818 42 A HN 0.498 nan 8.150 nan 0.000 0.443 43 S N -0.535 115.176 115.700 0.018 0.000 2.374 43 S HA -0.196 4.274 4.470 0.000 0.000 0.227 43 S C 2.327 176.939 174.600 0.021 0.000 1.037 43 S CA 2.196 60.407 58.200 0.017 0.000 1.024 43 S CB -0.507 62.699 63.200 0.010 0.000 0.861 43 S HN 0.643 nan 8.310 nan 0.000 0.456 44 S N 0.531 116.238 115.700 0.013 0.000 2.356 44 S HA -0.049 4.421 4.470 0.000 0.000 0.223 44 S C 1.875 176.492 174.600 0.028 0.000 1.032 44 S CA 1.347 59.552 58.200 0.010 0.000 1.005 44 S CB -0.517 62.676 63.200 -0.011 0.000 0.867 44 S HN 0.534 nan 8.310 nan 0.000 0.449 45 I N 1.666 122.256 120.570 0.033 0.000 2.208 45 I HA -0.100 4.070 4.170 0.000 0.000 0.245 45 I C 2.446 178.604 176.117 0.069 0.000 1.097 45 I CA 0.961 62.293 61.300 0.053 0.000 1.363 45 I CB -1.656 36.377 38.000 0.055 0.000 1.051 45 I HN 0.206 nan 8.210 nan 0.000 0.413 46 V N 1.401 121.353 119.914 0.062 0.000 2.261 46 V HA -0.270 3.850 4.120 0.000 0.000 0.246 46 V C 2.852 178.998 176.094 0.086 0.000 1.047 46 V CA 1.954 64.296 62.300 0.071 0.000 1.015 46 V CB -1.141 30.713 31.823 0.051 0.000 0.642 46 V HN 0.467 nan 8.190 nan 0.000 0.446 47 A N -1.264 121.599 122.820 0.072 0.000 1.948 47 A HA -0.334 3.986 4.320 0.000 0.000 0.220 47 A C 2.176 179.835 177.584 0.125 0.000 1.177 47 A CA 2.292 54.378 52.037 0.082 0.000 0.636 47 A CB -0.518 18.510 19.000 0.047 0.000 0.815 47 A HN 0.648 nan 8.150 nan 0.000 0.449 48 Q N -0.675 119.195 119.800 0.117 0.000 2.049 48 Q HA -0.039 4.301 4.340 0.000 0.000 0.198 48 Q C 2.128 178.249 176.000 0.201 0.000 0.971 48 Q CA 1.279 57.185 55.803 0.172 0.000 0.833 48 Q CB -0.239 28.575 28.738 0.127 0.000 0.896 48 Q HN 0.717 nan 8.270 nan 0.000 0.434 49 L N 0.374 121.680 121.223 0.139 0.000 2.012 49 L HA -0.232 4.108 4.340 0.000 0.000 0.210 49 L C 2.377 179.311 176.870 0.106 0.000 1.073 49 L CA 1.054 55.961 54.840 0.112 0.000 0.748 49 L CB -0.671 41.447 42.059 0.098 0.000 0.891 49 L HN 0.311 nan 8.230 nan 0.000 0.431 50 L N -0.904 120.398 121.223 0.132 0.000 2.043 50 L HA -0.281 4.059 4.340 0.000 0.000 0.212 50 L C 2.674 179.621 176.870 0.128 0.000 1.075 50 L CA 1.426 56.342 54.840 0.126 0.000 0.752 50 L CB -0.618 41.529 42.059 0.146 0.000 0.891 50 L HN 0.226 nan 8.230 nan 0.000 0.432 51 F N 0.834 120.807 119.950 0.038 0.000 2.102 51 F HA -0.211 4.316 4.527 0.000 0.000 0.298 51 F C 2.200 178.017 175.800 0.027 0.000 1.105 51 F CA 1.530 59.549 58.000 0.031 0.000 1.239 51 F CB -0.360 38.660 39.000 0.033 0.000 0.991 51 F HN -0.129 nan 8.300 nan 0.000 0.474 52 L N 0.220 121.298 121.223 -0.241 0.000 2.056 52 L HA -0.179 4.161 4.340 0.000 0.000 0.207 52 L C 2.477 179.212 176.870 -0.225 0.000 1.078 52 L CA 1.826 56.472 54.840 -0.324 0.000 0.749 52 L CB -1.110 40.897 42.059 -0.086 0.000 0.901 52 L HN 0.242 nan 8.230 nan 0.000 0.433 53 E N 1.154 121.284 120.200 -0.117 0.000 2.118 53 E HA -0.231 4.119 4.350 0.000 0.000 0.195 53 E C 2.025 178.554 176.600 -0.119 0.000 0.992 53 E CA 1.675 58.017 56.400 -0.097 0.000 0.804 53 E CB -0.083 29.578 29.700 -0.066 0.000 0.741 53 E HN 0.372 nan 8.360 nan 0.000 0.458 54 A N 0.855 123.595 122.820 -0.133 0.000 1.872 54 A HA -0.115 4.205 4.320 0.000 0.000 0.214 54 A C 2.144 179.630 177.584 -0.164 0.000 1.187 54 A CA 1.380 53.348 52.037 -0.115 0.000 0.614 54 A CB -0.536 18.429 19.000 -0.058 0.000 0.826 54 A HN 0.232 nan 8.150 nan 0.000 0.442 55 E N -0.169 119.846 120.200 -0.309 0.000 2.160 55 E HA -0.114 4.236 4.350 0.000 0.000 0.195 55 E C -0.318 176.178 176.600 -0.173 0.000 0.991 55 E CA 1.130 57.353 56.400 -0.294 0.000 0.810 55 E CB -0.011 29.374 29.700 -0.525 0.000 0.742 55 E HN 0.541 nan 8.360 nan 0.000 0.466 56 D N -1.666 118.639 120.400 -0.157 0.000 2.349 56 D HA 0.033 4.673 4.640 0.000 0.000 0.224 56 D C -2.274 173.973 176.300 -0.089 0.000 1.323 56 D CA -0.971 52.969 54.000 -0.101 0.000 0.917 56 D CB 1.197 41.946 40.800 -0.084 0.000 1.524 56 D HN -0.172 nan 8.370 nan 0.000 0.505 57 P HA -0.104 nan 4.420 nan 0.000 0.225 57 P C 0.958 178.222 177.300 -0.061 0.000 1.148 57 P CA 0.795 63.849 63.100 -0.077 0.000 0.779 57 P CB 0.887 32.540 31.700 -0.078 0.000 0.780 58 E N 0.525 120.694 120.200 -0.051 0.000 2.075 58 E HA 0.013 4.363 4.350 0.000 0.000 0.190 58 E C 0.714 177.296 176.600 -0.029 0.000 0.969 58 E CA 0.577 56.954 56.400 -0.038 0.000 0.815 58 E CB -0.235 29.446 29.700 -0.032 0.000 0.776 58 E HN 0.142 nan 8.360 nan 0.000 0.457 59 K N 1.541 121.923 120.400 -0.029 0.000 2.380 59 K HA 0.031 4.351 4.320 0.000 0.000 0.267 59 K C -0.439 176.155 176.600 -0.010 0.000 0.990 59 K CA -0.099 56.178 56.287 -0.016 0.000 0.946 59 K CB 0.291 32.780 32.500 -0.018 0.000 0.937 59 K HN 0.121 nan 8.250 nan 0.000 0.491 60 D N 1.323 121.727 120.400 0.007 0.000 2.313 60 D HA 0.245 4.885 4.640 0.000 0.000 0.247 60 D C 0.013 176.331 176.300 0.029 0.000 1.094 60 D CA -0.033 53.978 54.000 0.017 0.000 0.925 60 D CB 0.771 41.591 40.800 0.033 0.000 1.188 60 D HN 0.248 nan 8.370 nan 0.000 0.430 61 I N 0.349 120.938 120.570 0.033 0.000 2.441 61 I HA 0.396 4.566 4.170 0.000 0.000 0.295 61 I C 0.717 176.874 176.117 0.066 0.000 0.994 61 I CA -0.830 60.502 61.300 0.053 0.000 1.144 61 I CB 2.126 40.153 38.000 0.045 0.000 1.314 61 I HN 0.204 nan 8.210 nan 0.000 0.445 62 G N 5.972 114.837 108.800 0.108 0.000 2.370 62 G HA2 0.555 4.515 3.960 0.000 0.000 0.317 62 G HA3 0.555 4.515 3.960 0.000 0.000 0.317 62 G C -1.271 173.700 174.900 0.119 0.000 1.162 62 G CA -0.344 44.809 45.100 0.088 0.000 0.922 62 G HN 0.389 nan 8.290 nan 0.000 0.454 63 L N 3.586 124.810 121.223 0.002 0.000 2.283 63 L HA 0.534 4.874 4.340 0.000 0.000 0.281 63 L C -1.227 175.634 176.870 -0.014 0.000 1.033 63 L CA -1.505 53.373 54.840 0.064 0.000 0.848 63 L CB 0.066 42.153 42.059 0.047 0.000 1.226 63 L HN 0.456 nan 8.230 nan 0.000 0.429 64 Y N 5.664 126.009 120.300 0.075 0.000 2.393 64 Y HA 0.440 4.990 4.550 0.000 0.000 0.338 64 Y C 0.283 176.219 175.900 0.061 0.000 1.029 64 Y CA -0.157 57.987 58.100 0.074 0.000 1.239 64 Y CB 0.544 39.049 38.460 0.075 0.000 1.170 64 Y HN 0.424 nan 8.280 nan 0.000 0.515 65 I N 3.710 124.366 120.570 0.142 0.000 2.404 65 I HA 0.282 4.452 4.170 0.000 0.000 0.293 65 I C -0.109 176.069 176.117 0.101 0.000 0.992 65 I CA -0.458 60.903 61.300 0.102 0.000 1.149 65 I CB 1.469 39.505 38.000 0.059 0.000 1.315 65 I HN 0.672 nan 8.210 nan 0.000 0.446 66 N N 4.401 123.154 118.700 0.087 0.000 2.716 66 N HA 0.202 4.942 4.740 0.000 0.000 0.245 66 N C -1.473 174.071 175.510 0.057 0.000 1.495 66 N CA -0.027 53.068 53.050 0.076 0.000 0.759 66 N CB 0.834 39.371 38.487 0.083 0.000 1.261 66 N HN 0.594 nan 8.380 nan 0.000 0.515 67 S N 1.298 117.027 115.700 0.048 0.000 2.568 67 S HA 0.600 5.070 4.470 0.000 0.000 0.293 67 S C -2.216 172.400 174.600 0.027 0.000 1.089 67 S CA -1.488 56.734 58.200 0.036 0.000 0.945 67 S CB 1.864 65.085 63.200 0.036 0.000 1.077 67 S HN 0.338 nan 8.310 nan 0.000 0.485 68 P HA 0.319 nan 4.420 nan 0.000 0.257 68 P C 0.754 178.048 177.300 -0.010 0.000 1.241 68 P CA 0.645 63.754 63.100 0.015 0.000 0.816 68 P CB 0.149 31.867 31.700 0.030 0.000 1.150 69 G N -1.225 107.574 108.800 -0.001 0.000 2.352 69 G HA2 0.331 4.291 3.960 0.000 0.000 0.324 69 G HA3 0.331 4.291 3.960 0.000 0.000 0.324 69 G C -0.388 174.523 174.900 0.018 0.000 1.249 69 G CA -0.309 44.788 45.100 -0.005 0.000 1.053 69 G HN 0.547 nan 8.290 nan 0.000 0.492 70 G N -2.642 106.173 108.800 0.026 0.000 2.404 70 G HA2 0.532 4.492 3.960 0.000 0.000 0.253 70 G HA3 0.532 4.492 3.960 0.000 0.000 0.253 70 G C -0.615 174.297 174.900 0.019 0.000 1.253 70 G CA 0.568 45.683 45.100 0.025 0.000 0.917 70 G HN 1.820 nan 8.290 nan 0.000 0.480 71 V N 2.410 122.331 119.914 0.012 0.000 2.458 71 V HA 0.100 4.220 4.120 0.000 0.000 0.287 71 V C 2.069 178.159 176.094 -0.007 0.000 1.009 71 V CA 0.472 62.774 62.300 0.003 0.000 1.091 71 V CB 0.151 31.977 31.823 0.004 0.000 0.960 71 V HN 0.587 nan 8.190 nan 0.000 0.476 72 I N 4.343 124.898 120.570 -0.024 0.000 2.068 72 I HA -0.299 3.871 4.170 0.000 0.000 0.238 72 I C 2.701 178.795 176.117 -0.038 0.000 1.046 72 I CA 2.310 63.577 61.300 -0.055 0.000 1.306 72 I CB -0.575 37.379 38.000 -0.077 0.000 1.023 72 I HN 0.904 nan 8.210 nan 0.000 0.399 73 T N -2.233 112.307 114.554 -0.022 0.000 2.803 73 T HA -0.158 4.192 4.350 0.000 0.000 0.269 73 T C 1.924 176.633 174.700 0.015 0.000 1.052 73 T CA 1.692 63.790 62.100 -0.004 0.000 1.136 73 T CB -0.542 68.323 68.868 -0.005 0.000 0.864 73 T HN 0.223 nan 8.240 nan 0.000 0.467 74 S N 1.381 117.088 115.700 0.013 0.000 2.368 74 S HA 0.052 4.522 4.470 0.000 0.000 0.225 74 S C 2.406 177.035 174.600 0.048 0.000 1.030 74 S CA 1.153 59.368 58.200 0.025 0.000 0.999 74 S CB -1.047 62.164 63.200 0.019 0.000 0.844 74 S HN 0.795 nan 8.310 nan 0.000 0.459 75 G N 1.396 110.227 108.800 0.050 0.000 2.394 75 G HA2 -0.065 3.895 3.960 0.000 0.000 0.215 75 G HA3 -0.065 3.895 3.960 0.000 0.000 0.215 75 G C 1.319 176.319 174.900 0.167 0.000 1.165 75 G CA 0.341 45.501 45.100 0.099 0.000 0.784 75 G HN 0.418 nan 8.290 nan 0.000 0.535 76 L N 1.685 122.987 121.223 0.131 0.000 2.083 76 L HA -0.145 4.195 4.340 0.000 0.000 0.209 76 L C 3.356 180.325 176.870 0.165 0.000 1.083 76 L CA 1.546 56.513 54.840 0.211 0.000 0.752 76 L CB -0.561 41.572 42.059 0.124 0.000 0.899 76 L HN 0.461 nan 8.230 nan 0.000 0.433 77 S N 0.393 116.146 115.700 0.089 0.000 2.370 77 S HA -0.214 4.256 4.470 0.000 0.000 0.226 77 S C 1.880 176.519 174.600 0.065 0.000 1.033 77 S CA 1.284 59.511 58.200 0.045 0.000 1.011 77 S CB -0.721 62.495 63.200 0.027 0.000 0.852 77 S HN 0.388 nan 8.310 nan 0.000 0.457 78 I N 0.265 120.900 120.570 0.109 0.000 2.202 78 I HA -0.106 4.064 4.170 0.000 0.000 0.242 78 I C 2.606 178.824 176.117 0.168 0.000 1.091 78 I CA 1.674 63.048 61.300 0.123 0.000 1.368 78 I CB -0.614 37.462 38.000 0.127 0.000 1.058 78 I HN 0.298 nan 8.210 nan 0.000 0.410 79 Y N 2.176 122.538 120.300 0.103 0.000 2.165 79 Y HA -0.327 4.223 4.550 0.000 0.000 0.286 79 Y C 2.051 177.997 175.900 0.076 0.000 1.155 79 Y CA 1.748 59.909 58.100 0.102 0.000 1.164 79 Y CB -0.653 37.935 38.460 0.214 0.000 0.978 79 Y HN 0.185 nan 8.280 nan 0.000 0.513 80 D N -0.886 119.407 120.400 -0.178 0.000 2.178 80 D HA -0.116 4.524 4.640 0.000 0.000 0.202 80 D C 2.110 178.342 176.300 -0.114 0.000 0.974 80 D CA 1.798 55.627 54.000 -0.285 0.000 0.841 80 D CB -0.221 40.474 40.800 -0.174 0.000 0.953 80 D HN 0.412 nan 8.370 nan 0.000 0.478 81 T N 0.139 114.684 114.554 -0.015 0.000 2.857 81 T HA -0.062 4.288 4.350 0.000 0.000 0.266 81 T C 2.066 176.840 174.700 0.124 0.000 1.048 81 T CA 0.691 62.849 62.100 0.097 0.000 1.139 81 T CB -0.079 68.843 68.868 0.090 0.000 0.874 81 T HN 0.135 nan 8.240 nan 0.000 0.455 82 M N 1.308 120.945 119.600 0.061 0.000 2.149 82 M HA -0.094 4.386 4.480 0.000 0.000 0.261 82 M C 1.911 178.225 176.300 0.023 0.000 1.064 82 M CA 1.612 56.942 55.300 0.050 0.000 1.102 82 M CB -0.466 32.171 32.600 0.062 0.000 1.369 82 M HN 0.283 nan 8.290 nan 0.000 0.408 83 N N -1.028 117.661 118.700 -0.017 0.000 2.424 83 N HA -0.044 4.696 4.740 0.000 0.000 0.178 83 N C 1.378 176.916 175.510 0.046 0.000 1.060 83 N CA 0.151 53.184 53.050 -0.027 0.000 0.901 83 N CB 0.136 38.548 38.487 -0.125 0.000 0.979 83 N HN 0.166 nan 8.380 nan 0.000 0.451 84 F N 2.953 122.851 119.950 -0.087 0.000 2.094 84 F HA 0.137 4.664 4.527 0.000 0.000 0.291 84 F C 1.026 176.801 175.800 -0.041 0.000 1.109 84 F CA 0.136 58.099 58.000 -0.061 0.000 1.221 84 F CB -0.405 38.563 39.000 -0.054 0.000 1.014 84 F HN -0.195 nan 8.300 nan 0.000 0.473 85 I N -0.283 120.225 120.570 -0.103 0.000 2.993 85 I HA 0.057 4.227 4.170 0.000 0.000 0.286 85 I C 1.436 177.451 176.117 -0.169 0.000 1.215 85 I CA -0.359 60.814 61.300 -0.212 0.000 1.393 85 I CB 0.483 38.446 38.000 -0.061 0.000 1.371 85 I HN 0.134 nan 8.210 nan 0.000 0.602 86 R N 1.674 122.073 120.500 -0.168 0.000 2.090 86 R HA 0.132 4.472 4.340 0.000 0.000 0.228 86 R C -1.508 174.746 176.300 -0.076 0.000 1.110 86 R CA 0.308 56.336 56.100 -0.120 0.000 0.973 86 R CB -1.587 28.642 30.300 -0.117 0.000 0.869 86 R HN 0.563 nan 8.270 nan 0.000 0.440 87 P HA -0.018 nan 4.420 nan 0.000 0.270 87 P C -0.910 176.373 177.300 -0.029 0.000 1.223 87 P CA 0.225 63.300 63.100 -0.041 0.000 0.785 87 P CB 0.422 32.101 31.700 -0.036 0.000 0.923 88 D N 0.635 121.023 120.400 -0.020 0.000 2.317 88 D HA 0.161 4.801 4.640 0.000 0.000 0.252 88 D C -0.592 175.703 176.300 -0.009 0.000 1.174 88 D CA 0.171 54.161 54.000 -0.017 0.000 0.866 88 D CB 0.311 41.102 40.800 -0.015 0.000 1.127 88 D HN -0.100 nan 8.370 nan 0.000 0.467 89 V N 3.134 123.041 119.914 -0.010 0.000 2.304 89 V HA 0.160 4.280 4.120 0.000 0.000 0.269 89 V C 0.586 176.665 176.094 -0.025 0.000 1.036 89 V CA -0.581 61.717 62.300 -0.002 0.000 0.840 89 V CB 0.970 32.801 31.823 0.012 0.000 1.036 89 V HN 0.492 nan 8.190 nan 0.000 0.466 90 S N 4.420 120.107 115.700 -0.021 0.000 2.580 90 S HA 0.496 4.966 4.470 0.000 0.000 0.274 90 S C 0.304 174.861 174.600 -0.072 0.000 1.329 90 S CA -0.170 57.997 58.200 -0.055 0.000 1.036 90 S CB 0.799 64.020 63.200 0.036 0.000 0.919 90 S HN 0.940 nan 8.310 nan 0.000 0.515 91 T N 2.135 116.615 114.554 -0.123 0.000 2.848 91 T HA 0.693 5.043 4.350 0.000 0.000 0.285 91 T C -0.885 173.755 174.700 -0.099 0.000 0.995 91 T CA -0.746 61.287 62.100 -0.112 0.000 0.970 91 T CB 0.690 69.500 68.868 -0.095 0.000 0.976 91 T HN 0.353 nan 8.240 nan 0.000 0.441 92 I N 2.506 122.972 120.570 -0.173 0.000 2.418 92 I HA 0.412 4.582 4.170 0.000 0.000 0.287 92 I C 0.122 176.213 176.117 -0.044 0.000 1.008 92 I CA -0.822 60.399 61.300 -0.132 0.000 1.104 92 I CB 1.607 39.333 38.000 -0.458 0.000 1.264 92 I HN 0.920 nan 8.210 nan 0.000 0.438 93 C N 8.822 128.144 119.300 0.036 0.000 2.303 93 C HA 0.767 5.227 4.460 0.000 0.000 0.341 93 C C 0.192 175.242 174.990 0.101 0.000 1.244 93 C CA -0.580 58.477 59.018 0.064 0.000 1.765 93 C CB -1.488 26.281 27.740 0.048 0.000 2.379 93 C HN 0.722 nan 8.230 nan 0.000 0.530 94 I N 5.215 125.863 120.570 0.129 0.000 2.474 94 I HA 0.800 4.970 4.170 0.000 0.000 0.294 94 I C 0.718 176.900 176.117 0.108 0.000 1.005 94 I CA 0.291 61.673 61.300 0.137 0.000 1.113 94 I CB 1.615 39.724 38.000 0.181 0.000 1.289 94 I HN 0.924 nan 8.210 nan 0.000 0.436 95 G N 4.935 113.793 108.800 0.097 0.000 5.306 95 G HA2 -0.294 3.666 3.960 0.000 0.000 0.318 95 G HA3 -0.294 3.666 3.960 0.000 0.000 0.318 95 G C -0.005 174.941 174.900 0.077 0.000 1.413 95 G CA 0.793 45.942 45.100 0.081 0.000 0.981 95 G HN 1.273 nan 8.290 nan 0.000 0.788 96 Q N -0.628 119.214 119.800 0.071 0.000 2.578 96 Q HA 0.642 4.982 4.340 0.000 0.000 0.284 96 Q C -1.422 174.609 176.000 0.051 0.000 0.960 96 Q CA -0.208 55.634 55.803 0.064 0.000 0.809 96 Q CB 1.437 30.217 28.738 0.070 0.000 1.462 96 Q HN 2.061 nan 8.270 nan 0.000 0.392 97 A N 1.207 124.048 122.820 0.035 0.000 2.702 97 A HA 0.793 5.113 4.320 0.000 0.000 0.305 97 A C -1.010 176.564 177.584 -0.018 0.000 1.213 97 A CA 0.106 52.153 52.037 0.015 0.000 0.745 97 A CB 0.767 19.775 19.000 0.014 0.000 1.161 97 A HN 0.873 nan 8.150 nan 0.000 0.445 98 A N 1.510 124.308 122.820 -0.038 0.000 2.340 98 A HA 0.973 5.293 4.320 0.000 0.000 0.331 98 A C 0.930 178.401 177.584 -0.189 0.000 1.140 98 A CA 0.383 52.348 52.037 -0.120 0.000 0.801 98 A CB 0.656 19.602 19.000 -0.090 0.000 1.234 98 A HN 2.777 nan 8.150 nan 0.000 0.469 99 A N 0.855 123.446 122.820 -0.381 0.000 5.479 99 A HA -0.299 4.021 4.320 0.000 0.000 0.301 99 A C 1.572 179.062 177.584 -0.156 0.000 1.961 99 A CA 2.293 54.011 52.037 -0.532 0.000 0.716 99 A CB -1.768 16.902 19.000 -0.550 0.000 1.266 99 A HN 2.127 nan 8.150 nan 0.000 0.372 100 M N 0.717 120.277 119.600 -0.067 0.000 2.260 100 M HA -0.035 4.445 4.480 0.000 0.000 0.261 100 M C 1.820 178.178 176.300 0.097 0.000 1.066 100 M CA 2.846 58.162 55.300 0.028 0.000 1.082 100 M CB -1.378 31.229 32.600 0.011 0.000 1.388 100 M HN 1.166 nan 8.290 nan 0.000 0.419 101 G N -1.066 107.751 108.800 0.029 0.000 2.402 101 G HA2 -0.065 3.895 3.960 0.000 0.000 0.216 101 G HA3 -0.065 3.895 3.960 0.000 0.000 0.216 101 G C 1.525 176.444 174.900 0.032 0.000 1.162 101 G CA 0.875 45.995 45.100 0.034 0.000 0.777 101 G HN 0.657 nan 8.290 nan 0.000 0.539 102 A N 0.119 122.943 122.820 0.007 0.000 1.968 102 A HA 0.168 4.488 4.320 0.000 0.000 0.217 102 A C 2.098 179.690 177.584 0.014 0.000 1.169 102 A CA 1.305 53.339 52.037 -0.006 0.000 0.638 102 A CB -0.464 18.512 19.000 -0.040 0.000 0.812 102 A HN 0.354 nan 8.150 nan 0.000 0.446 103 F N 0.827 120.722 119.950 -0.092 0.000 2.046 103 F HA -0.183 4.344 4.527 0.000 0.000 0.297 103 F C 1.949 177.679 175.800 -0.117 0.000 1.123 103 F CA 1.940 59.873 58.000 -0.112 0.000 1.199 103 F CB -0.407 38.524 39.000 -0.115 0.000 0.972 103 F HN 0.142 nan 8.300 nan 0.000 0.474 104 L N -0.365 120.861 121.223 0.006 0.000 2.042 104 L HA -0.231 4.109 4.340 0.000 0.000 0.210 104 L C 2.463 179.259 176.870 -0.122 0.000 1.076 104 L CA 1.077 55.879 54.840 -0.064 0.000 0.749 104 L CB -0.923 41.185 42.059 0.083 0.000 0.893 104 L HN 0.322 nan 8.230 nan 0.000 0.432 105 L N 0.451 121.625 121.223 -0.082 0.000 1.971 105 L HA -0.275 4.065 4.340 0.000 0.000 0.215 105 L C 2.830 179.618 176.870 -0.137 0.000 1.072 105 L CA 2.440 57.231 54.840 -0.083 0.000 0.758 105 L CB -0.791 41.238 42.059 -0.049 0.000 0.889 105 L HN 0.398 nan 8.230 nan 0.000 0.433 106 S N -2.129 113.465 115.700 -0.178 0.000 2.493 106 S HA -0.189 4.281 4.470 0.000 0.000 0.243 106 S C 1.757 176.205 174.600 -0.254 0.000 0.991 106 S CA 1.075 59.155 58.200 -0.200 0.000 0.957 106 S CB -1.557 61.519 63.200 -0.206 0.000 0.756 106 S HN 0.581 nan 8.310 nan 0.000 0.521 107 C N 1.874 120.990 119.300 -0.308 0.000 2.697 107 C HA 0.458 4.918 4.460 0.000 0.000 0.267 107 C C 1.789 176.734 174.990 -0.074 0.000 1.278 107 C CA -0.904 57.977 59.018 -0.229 0.000 1.708 107 C CB -1.830 25.730 27.740 -0.301 0.000 1.860 107 C HN 0.721 nan 8.230 nan 0.000 0.589 108 G N 0.570 109.307 108.800 -0.105 0.000 2.699 108 G HA2 0.423 4.383 3.960 0.000 0.000 0.246 108 G HA3 0.423 4.383 3.960 0.000 0.000 0.246 108 G C 0.222 175.066 174.900 -0.094 0.000 1.219 108 G CA 0.163 45.208 45.100 -0.092 0.000 0.866 108 G HN 0.636 nan 8.290 nan 0.000 0.572 109 A N 0.385 123.153 122.820 -0.088 0.000 2.566 109 A HA 0.245 4.565 4.320 0.000 0.000 0.245 109 A C 0.898 178.413 177.584 -0.116 0.000 1.056 109 A CA 0.146 52.135 52.037 -0.080 0.000 0.757 109 A CB -0.046 18.915 19.000 -0.066 0.000 0.979 109 A HN 0.696 nan 8.150 nan 0.000 0.508 110 K N 1.982 122.328 120.400 -0.089 0.000 2.437 110 K HA 0.245 4.565 4.320 0.000 0.000 0.277 110 K C 1.304 177.839 176.600 -0.108 0.000 1.073 110 K CA 1.395 57.624 56.287 -0.096 0.000 1.105 110 K CB -0.303 32.159 32.500 -0.063 0.000 0.881 110 K HN 1.510 nan 8.250 nan 0.000 0.475 111 G N 3.774 112.484 108.800 -0.150 0.000 2.213 111 G HA2 -0.240 3.720 3.960 0.000 0.000 0.226 111 G HA3 -0.240 3.720 3.960 0.000 0.000 0.226 111 G C 0.323 175.055 174.900 -0.279 0.000 0.992 111 G CA 0.175 45.187 45.100 -0.147 0.000 0.632 111 G HN 0.630 nan 8.290 nan 0.000 0.511 112 K N 0.283 120.447 120.400 -0.394 0.000 2.618 112 K HA 0.266 4.586 4.320 0.000 0.000 0.207 112 K C 0.435 176.434 176.600 -1.001 0.000 1.058 112 K CA -0.415 55.453 56.287 -0.699 0.000 1.086 112 K CB 0.676 33.019 32.500 -0.261 0.000 0.827 112 K HN 0.209 nan 8.250 nan 0.000 0.481 113 R N 1.040 121.048 120.500 -0.819 0.000 2.204 113 R HA 0.295 4.635 4.340 0.000 0.000 0.341 113 R C -0.721 175.241 176.300 -0.563 0.000 1.035 113 R CA -0.234 55.539 56.100 -0.544 0.000 0.887 113 R CB 0.274 30.405 30.300 -0.282 0.000 1.114 113 R HN -0.074 nan 8.270 nan 0.000 0.473 114 F N -0.022 119.889 119.950 -0.064 0.000 2.611 114 F HA 0.625 5.152 4.527 -0.000 0.000 0.374 114 F C 0.664 176.437 175.800 -0.046 0.000 1.110 114 F CA -1.091 56.877 58.000 -0.053 0.000 1.090 114 F CB 1.602 40.564 39.000 -0.064 0.000 1.388 114 F HN 0.256 nan 8.300 nan 0.000 0.501 115 S N 0.167 115.996 115.700 0.215 0.000 2.560 115 S HA 0.504 4.974 4.470 0.000 0.000 0.283 115 S C -1.372 173.277 174.600 0.082 0.000 1.141 115 S CA -0.778 57.488 58.200 0.110 0.000 0.902 115 S CB 0.453 63.697 63.200 0.073 0.000 1.104 115 S HN 0.593 nan 8.310 nan 0.000 0.454 116 L N 5.268 126.536 121.223 0.075 0.000 2.464 116 L HA 0.353 4.693 4.340 0.000 0.000 0.264 116 L C -0.883 175.995 176.870 0.014 0.000 1.199 116 L CA -1.822 53.052 54.840 0.056 0.000 0.818 116 L CB 0.527 42.640 42.059 0.091 0.000 1.102 116 L HN 0.611 nan 8.230 nan 0.000 0.473 117 P HA -0.214 nan 4.420 nan 0.000 0.219 117 P C 0.693 177.752 177.300 -0.402 0.000 1.144 117 P CA 1.682 64.647 63.100 -0.225 0.000 0.806 117 P CB 0.101 31.630 31.700 -0.286 0.000 0.771 118 H N -1.712 117.377 119.070 0.032 0.000 2.674 118 H HA 0.291 4.847 4.556 0.000 0.000 0.274 118 H C 0.468 175.815 175.328 0.032 0.000 1.121 118 H CA -0.195 55.869 56.048 0.027 0.000 1.132 118 H CB 0.455 30.230 29.762 0.021 0.000 1.606 118 H HN 0.098 nan 8.280 nan 0.000 0.558 119 S N 1.443 117.203 115.700 0.101 0.000 2.579 119 S HA 0.234 4.704 4.470 0.000 0.000 0.275 119 S C 0.826 175.470 174.600 0.073 0.000 1.345 119 S CA -0.344 57.908 58.200 0.087 0.000 1.031 119 S CB 1.496 64.740 63.200 0.073 0.000 0.892 119 S HN 0.250 nan 8.310 nan 0.000 0.529 120 R N 0.893 121.439 120.500 0.077 0.000 2.514 120 R HA 0.564 4.904 4.340 0.000 0.000 0.301 120 R C -1.201 175.145 176.300 0.077 0.000 0.962 120 R CA -0.591 55.561 56.100 0.086 0.000 0.882 120 R CB 1.187 31.552 30.300 0.109 0.000 1.143 120 R HN 0.430 nan 8.270 nan 0.000 0.452 121 I N 2.928 123.536 120.570 0.064 0.000 2.498 121 I HA 0.426 4.596 4.170 0.000 0.000 0.290 121 I C -0.138 175.966 176.117 -0.022 0.000 1.032 121 I CA -0.282 61.028 61.300 0.017 0.000 1.073 121 I CB 1.841 39.843 38.000 0.003 0.000 1.251 121 I HN 0.278 nan 8.210 nan 0.000 0.426 122 M N 8.078 127.612 119.600 -0.110 0.000 2.267 122 M HA 0.587 5.067 4.480 0.000 0.000 0.289 122 M C -1.701 174.447 176.300 -0.254 0.000 1.043 122 M CA -0.609 54.521 55.300 -0.283 0.000 0.928 122 M CB 2.001 34.229 32.600 -0.619 0.000 1.613 122 M HN 0.589 nan 8.290 nan 0.000 0.450 123 I N 2.858 123.320 120.570 -0.181 0.000 2.474 123 I HA 0.706 4.876 4.170 0.000 0.000 0.294 123 I C -0.669 175.422 176.117 -0.044 0.000 1.005 123 I CA -0.486 60.738 61.300 -0.128 0.000 1.113 123 I CB 2.052 40.003 38.000 -0.081 0.000 1.289 123 I HN 0.901 nan 8.210 nan 0.000 0.436 124 H N 3.114 122.142 119.070 -0.069 0.000 3.161 124 H HA 0.541 5.097 4.556 0.000 0.000 0.285 124 H C -1.602 173.692 175.328 -0.056 0.000 1.588 124 H CA -1.169 54.843 56.048 -0.061 0.000 1.218 124 H CB 1.256 30.974 29.762 -0.073 0.000 1.841 124 H HN 0.751 nan 8.280 nan 0.000 0.623 125 Q N 0.916 120.693 119.800 -0.038 0.000 2.257 125 Q HA 0.507 4.847 4.340 0.000 0.000 0.262 125 Q C -2.741 173.020 176.000 -0.398 0.000 0.997 125 Q CA -2.201 53.517 55.803 -0.141 0.000 0.873 125 Q CB 2.277 30.951 28.738 -0.106 0.000 1.312 125 Q HN 0.376 nan 8.270 nan 0.000 0.450 126 P HA -0.023 nan 4.420 nan 0.000 0.267 126 P C -0.990 176.179 177.300 -0.218 0.000 1.201 126 P CA 0.227 63.206 63.100 -0.203 0.000 0.775 126 P CB 0.649 32.279 31.700 -0.116 0.000 0.854 127 L N 1.510 122.630 121.223 -0.172 0.000 2.346 127 L HA 0.795 5.135 4.340 0.000 0.000 0.276 127 L C 0.913 177.741 176.870 -0.070 0.000 1.006 127 L CA -0.257 54.509 54.840 -0.123 0.000 0.817 127 L CB 2.149 44.142 42.059 -0.109 0.000 1.272 127 L HN 0.592 nan 8.230 nan 0.000 0.421 128 G N 0.696 109.462 108.800 -0.056 0.000 2.782 128 G HA2 0.811 4.771 3.960 0.000 0.000 0.304 128 G HA3 0.811 4.771 3.960 0.000 0.000 0.304 128 G C -1.382 173.501 174.900 -0.029 0.000 1.315 128 G CA -0.281 44.796 45.100 -0.039 0.000 0.791 128 G HN 0.825 nan 8.290 nan 0.000 0.519 129 G N -1.944 106.842 108.800 -0.023 0.000 2.673 129 G HA2 0.837 4.797 3.960 0.000 0.000 0.292 129 G HA3 0.837 4.797 3.960 0.000 0.000 0.292 129 G C -1.346 173.544 174.900 -0.016 0.000 1.450 129 G CA 0.443 45.532 45.100 -0.018 0.000 0.837 129 G HN 1.846 nan 8.290 nan 0.000 0.505 130 A N 0.449 123.261 122.820 -0.014 0.000 2.566 130 A HA 0.858 5.178 4.320 0.000 0.000 0.297 130 A C -0.966 176.612 177.584 -0.010 0.000 1.059 130 A CA -0.549 51.481 52.037 -0.012 0.000 0.691 130 A CB 1.870 20.862 19.000 -0.013 0.000 1.282 130 A HN 0.656 nan 8.150 nan 0.000 0.401 131 Q N 0.174 119.969 119.800 -0.008 0.000 2.379 131 Q HA 0.692 5.032 4.340 0.000 0.000 0.278 131 Q C -0.012 175.984 176.000 -0.006 0.000 1.068 131 Q CA -0.220 55.579 55.803 -0.007 0.000 0.816 131 Q CB 2.756 31.491 28.738 -0.006 0.000 1.387 131 Q HN 2.144 nan 8.270 nan 0.000 0.413 132 G N 0.999 109.795 108.800 -0.006 0.000 2.270 132 G HA2 -0.112 3.848 3.960 0.000 0.000 0.268 132 G HA3 -0.112 3.848 3.960 0.000 0.000 0.268 132 G C -1.332 173.564 174.900 -0.005 0.000 1.312 132 G CA -0.964 44.132 45.100 -0.005 0.000 1.050 132 G HN 0.462 nan 8.290 nan 0.000 0.474 133 Q N -0.112 119.685 119.800 -0.005 0.000 2.417 133 Q HA 0.515 4.855 4.340 0.000 0.000 0.241 133 Q C 1.758 177.755 176.000 -0.006 0.000 1.008 133 Q CA 0.104 55.904 55.803 -0.005 0.000 0.901 133 Q CB 1.313 30.048 28.738 -0.005 0.000 1.259 133 Q HN 1.129 nan 8.270 nan 0.000 0.489 134 A N 1.388 124.205 122.820 -0.005 0.000 1.948 134 A HA -0.215 4.105 4.320 0.000 0.000 0.220 134 A C 2.076 179.656 177.584 -0.006 0.000 1.177 134 A CA 2.135 54.169 52.037 -0.006 0.000 0.636 134 A CB -0.470 18.527 19.000 -0.005 0.000 0.815 134 A HN 0.714 nan 8.150 nan 0.000 0.449 135 S N 0.147 115.844 115.700 -0.006 0.000 2.382 135 S HA -0.139 4.331 4.470 0.000 0.000 0.228 135 S C 1.502 176.098 174.600 -0.007 0.000 1.027 135 S CA 1.389 59.586 58.200 -0.006 0.000 0.991 135 S CB -0.350 62.847 63.200 -0.005 0.000 0.823 135 S HN 0.665 nan 8.310 nan 0.000 0.469 136 D N 1.189 121.585 120.400 -0.007 0.000 2.162 136 D HA 0.075 4.715 4.640 0.000 0.000 0.203 136 D C 1.882 178.177 176.300 -0.009 0.000 0.967 136 D CA 0.670 54.666 54.000 -0.007 0.000 0.840 136 D CB -0.243 40.553 40.800 -0.007 0.000 0.972 136 D HN 0.360 nan 8.370 nan 0.000 0.482 137 I N 1.330 121.895 120.570 -0.009 0.000 2.252 137 I HA -0.212 3.958 4.170 0.000 0.000 0.245 137 I C 2.564 178.675 176.117 -0.011 0.000 1.102 137 I CA 0.978 62.272 61.300 -0.010 0.000 1.385 137 I CB -0.186 37.808 38.000 -0.010 0.000 1.064 137 I HN -0.019 nan 8.210 nan 0.000 0.414 138 E N 1.606 121.800 120.200 -0.010 0.000 2.110 138 E HA -0.225 4.125 4.350 0.000 0.000 0.193 138 E C 2.331 178.925 176.600 -0.011 0.000 0.988 138 E CA 1.243 57.637 56.400 -0.010 0.000 0.804 138 E CB 0.025 29.720 29.700 -0.008 0.000 0.745 138 E HN 0.482 nan 8.360 nan 0.000 0.458 139 I N 0.899 121.463 120.570 -0.010 0.000 2.202 139 I HA -0.252 3.918 4.170 0.000 0.000 0.242 139 I C 2.225 178.335 176.117 -0.013 0.000 1.091 139 I CA 0.524 61.818 61.300 -0.010 0.000 1.368 139 I CB -0.143 37.852 38.000 -0.009 0.000 1.058 139 I HN 0.239 nan 8.210 nan 0.000 0.410 140 I N 0.025 120.587 120.570 -0.013 0.000 2.226 140 I HA -0.275 3.895 4.170 0.000 0.000 0.245 140 I C 2.773 178.879 176.117 -0.019 0.000 1.100 140 I CA 1.395 62.685 61.300 -0.016 0.000 1.374 140 I CB -1.514 36.477 38.000 -0.016 0.000 1.057 140 I HN 0.210 nan 8.210 nan 0.000 0.413 141 S N 1.448 117.137 115.700 -0.018 0.000 2.353 141 S HA -0.203 4.267 4.470 0.000 0.000 0.222 141 S C 1.823 176.411 174.600 -0.020 0.000 1.035 141 S CA 1.823 60.011 58.200 -0.020 0.000 1.025 141 S CB -0.224 62.966 63.200 -0.017 0.000 0.902 141 S HN 0.437 nan 8.310 nan 0.000 0.440 142 N N 1.047 119.737 118.700 -0.017 0.000 2.223 142 N HA -0.100 4.640 4.740 0.000 0.000 0.185 142 N C 1.724 177.224 175.510 -0.018 0.000 1.016 142 N CA 1.326 54.367 53.050 -0.016 0.000 0.863 142 N CB -0.609 37.870 38.487 -0.013 0.000 0.983 142 N HN 0.558 nan 8.380 nan 0.000 0.429 143 E N 1.231 121.420 120.200 -0.018 0.000 2.106 143 E HA -0.001 4.349 4.350 0.000 0.000 0.192 143 E C 1.880 178.465 176.600 -0.026 0.000 0.984 143 E CA 0.550 56.938 56.400 -0.020 0.000 0.806 143 E CB -0.327 29.362 29.700 -0.018 0.000 0.750 143 E HN 0.387 nan 8.360 nan 0.000 0.458 144 I N -0.301 120.251 120.570 -0.030 0.000 2.439 144 I HA -0.153 4.017 4.170 0.000 0.000 0.251 144 I C 1.814 177.906 176.117 -0.041 0.000 1.139 144 I CA 0.617 61.893 61.300 -0.039 0.000 1.438 144 I CB 0.101 38.077 38.000 -0.042 0.000 1.085 144 I HN 0.170 nan 8.210 nan 0.000 0.427 145 L N 0.322 121.525 121.223 -0.033 0.000 2.093 145 L HA -0.178 4.162 4.340 0.000 0.000 0.208 145 L C 2.668 179.522 176.870 -0.028 0.000 1.085 145 L CA 1.101 55.922 54.840 -0.031 0.000 0.755 145 L CB -0.613 41.431 42.059 -0.024 0.000 0.904 145 L HN 0.241 nan 8.230 nan 0.000 0.435 146 R N 0.899 121.385 120.500 -0.024 0.000 2.073 146 R HA -0.167 4.173 4.340 0.000 0.000 0.234 146 R C 2.219 178.505 176.300 -0.024 0.000 1.134 146 R CA 1.592 57.681 56.100 -0.019 0.000 0.952 146 R CB -0.484 29.807 30.300 -0.015 0.000 0.850 146 R HN 0.225 nan 8.270 nan 0.000 0.433 147 L N 0.730 121.932 121.223 -0.035 0.000 2.083 147 L HA -0.142 4.198 4.340 0.000 0.000 0.209 147 L C 2.734 179.564 176.870 -0.067 0.000 1.083 147 L CA 1.696 56.505 54.840 -0.052 0.000 0.752 147 L CB -0.442 41.579 42.059 -0.064 0.000 0.899 147 L HN 0.342 nan 8.230 nan 0.000 0.433 148 K N 0.146 120.511 120.400 -0.059 0.000 2.057 148 K HA -0.165 4.155 4.320 0.000 0.000 0.207 148 K C 2.000 178.576 176.600 -0.039 0.000 1.049 148 K CA 1.535 57.788 56.287 -0.058 0.000 0.931 148 K CB -0.319 32.150 32.500 -0.051 0.000 0.714 148 K HN 0.325 nan 8.250 nan 0.000 0.440 149 G N 1.629 110.412 108.800 -0.027 0.000 2.422 149 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 149 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 149 G C 1.412 176.311 174.900 -0.002 0.000 1.146 149 G CA 0.790 45.883 45.100 -0.012 0.000 0.769 149 G HN 0.322 nan 8.290 nan 0.000 0.547 150 L N 0.412 121.632 121.223 -0.006 0.000 2.017 150 L HA 0.091 4.431 4.340 0.000 0.000 0.208 150 L C 2.789 179.676 176.870 0.030 0.000 1.073 150 L CA 1.780 56.629 54.840 0.016 0.000 0.745 150 L CB -0.402 41.664 42.059 0.012 0.000 0.894 150 L HN 0.228 nan 8.230 nan 0.000 0.432 151 M N -0.965 118.614 119.600 -0.035 0.000 2.254 151 M HA -0.153 4.327 4.480 0.000 0.000 0.265 151 M C 1.984 178.334 176.300 0.083 0.000 1.066 151 M CA 1.659 56.939 55.300 -0.033 0.000 1.123 151 M CB -0.565 31.846 32.600 -0.316 0.000 1.388 151 M HN 0.413 nan 8.290 nan 0.000 0.425 152 N N -0.310 118.409 118.700 0.031 0.000 2.244 152 N HA -0.129 4.611 4.740 0.000 0.000 0.183 152 N C 1.810 177.346 175.510 0.044 0.000 1.016 152 N CA 1.149 54.222 53.050 0.038 0.000 0.866 152 N CB 0.042 38.535 38.487 0.009 0.000 0.980 152 N HN 0.197 nan 8.380 nan 0.000 0.430 153 S N 0.629 116.355 115.700 0.044 0.000 2.395 153 S HA 0.078 4.548 4.470 0.000 0.000 0.225 153 S C 1.814 176.445 174.600 0.051 0.000 1.027 153 S CA 0.438 58.661 58.200 0.038 0.000 0.965 153 S CB -0.038 63.183 63.200 0.034 0.000 0.812 153 S HN 0.202 nan 8.310 nan 0.000 0.482 154 I N 0.877 121.501 120.570 0.091 0.000 2.353 154 I HA -0.075 4.095 4.170 0.000 0.000 0.248 154 I C 2.119 178.239 176.117 0.005 0.000 1.119 154 I CA 0.567 61.909 61.300 0.070 0.000 1.417 154 I CB -0.203 37.874 38.000 0.128 0.000 1.078 154 I HN 0.298 nan 8.210 nan 0.000 0.421 155 L N 0.823 122.090 121.223 0.072 0.000 2.141 155 L HA -0.085 4.255 4.340 0.000 0.000 0.209 155 L C 2.548 179.425 176.870 0.013 0.000 1.094 155 L CA 1.807 56.671 54.840 0.040 0.000 0.763 155 L CB -0.724 41.410 42.059 0.126 0.000 0.908 155 L HN 0.171 nan 8.230 nan 0.000 0.437 156 A N -1.672 121.153 122.820 0.009 0.000 1.929 156 A HA -0.178 4.142 4.320 0.000 0.000 0.216 156 A C 2.170 179.731 177.584 -0.038 0.000 1.176 156 A CA 1.205 53.227 52.037 -0.025 0.000 0.628 156 A CB -0.344 18.644 19.000 -0.020 0.000 0.816 156 A HN 0.514 nan 8.150 nan 0.000 0.444 157 Q N -0.108 119.678 119.800 -0.023 0.000 2.016 157 Q HA -0.155 4.185 4.340 0.000 0.000 0.200 157 Q C 1.577 177.550 176.000 -0.045 0.000 0.978 157 Q CA 1.454 57.241 55.803 -0.026 0.000 0.833 157 Q CB -0.345 28.390 28.738 -0.006 0.000 0.895 157 Q HN 0.632 nan 8.270 nan 0.000 0.427 158 N N 0.489 119.152 118.700 -0.062 0.000 2.364 158 N HA -0.103 4.637 4.740 0.000 0.000 0.183 158 N C 1.660 177.129 175.510 -0.067 0.000 1.022 158 N CA 1.503 54.503 53.050 -0.084 0.000 0.883 158 N CB -0.091 38.307 38.487 -0.148 0.000 0.965 158 N HN 0.243 nan 8.380 nan 0.000 0.438 159 S N -1.753 113.910 115.700 -0.061 0.000 2.502 159 S HA 0.315 4.785 4.470 0.000 0.000 0.215 159 S C 1.349 175.881 174.600 -0.114 0.000 1.009 159 S CA 0.319 58.472 58.200 -0.078 0.000 0.908 159 S CB 0.523 63.669 63.200 -0.091 0.000 0.801 159 S HN 0.320 nan 8.310 nan 0.000 0.505 160 G N 1.066 109.809 108.800 -0.095 0.000 2.149 160 G HA2 -0.201 3.759 3.960 0.000 0.000 0.235 160 G HA3 -0.201 3.759 3.960 0.000 0.000 0.235 160 G C -0.291 174.541 174.900 -0.115 0.000 1.018 160 G CA 0.107 45.153 45.100 -0.090 0.000 0.728 160 G HN 0.591 nan 8.290 nan 0.000 0.508 161 Q N -0.636 119.082 119.800 -0.136 0.000 2.378 161 Q HA 0.666 5.006 4.340 0.000 0.000 0.276 161 Q C 0.115 176.056 176.000 -0.098 0.000 1.083 161 Q CA -0.541 55.172 55.803 -0.150 0.000 0.856 161 Q CB 1.733 30.320 28.738 -0.251 0.000 1.383 161 Q HN 0.244 nan 8.270 nan 0.000 0.458 162 S N 0.447 116.095 115.700 -0.087 0.000 2.564 162 S HA 0.084 4.554 4.470 0.000 0.000 0.278 162 S C 1.024 175.594 174.600 -0.051 0.000 1.333 162 S CA -0.325 57.840 58.200 -0.058 0.000 1.048 162 S CB 0.322 63.493 63.200 -0.049 0.000 0.900 162 S HN 0.668 nan 8.310 nan 0.000 0.505 163 L N 3.529 124.732 121.223 -0.033 0.000 2.079 163 L HA -0.131 4.209 4.340 0.000 0.000 0.210 163 L C 2.371 179.227 176.870 -0.024 0.000 1.081 163 L CA 2.340 57.167 54.840 -0.023 0.000 0.752 163 L CB -0.482 41.569 42.059 -0.013 0.000 0.896 163 L HN 0.907 nan 8.230 nan 0.000 0.433 164 E N -0.295 119.889 120.200 -0.026 0.000 2.038 164 E HA -0.293 4.057 4.350 0.000 0.000 0.195 164 E C 2.171 178.753 176.600 -0.030 0.000 1.000 164 E CA 1.689 58.075 56.400 -0.023 0.000 0.803 164 E CB -0.092 29.595 29.700 -0.021 0.000 0.750 164 E HN 0.434 nan 8.360 nan 0.000 0.448 165 Q N -0.042 119.733 119.800 -0.042 0.000 2.096 165 Q HA -0.126 4.214 4.340 0.000 0.000 0.204 165 Q C 2.247 178.215 176.000 -0.055 0.000 0.982 165 Q CA 1.094 56.866 55.803 -0.052 0.000 0.850 165 Q CB -0.364 28.327 28.738 -0.077 0.000 0.901 165 Q HN 0.407 nan 8.270 nan 0.000 0.422 166 I N 0.544 121.086 120.570 -0.046 0.000 2.226 166 I HA -0.216 3.954 4.170 0.000 0.000 0.245 166 I C 2.228 178.323 176.117 -0.035 0.000 1.100 166 I CA 1.257 62.548 61.300 -0.016 0.000 1.374 166 I CB -1.524 36.480 38.000 0.007 0.000 1.057 166 I HN 0.048 nan 8.210 nan 0.000 0.413 167 A N 0.701 123.504 122.820 -0.028 0.000 1.883 167 A HA -0.271 4.049 4.320 0.000 0.000 0.217 167 A C 2.478 180.043 177.584 -0.032 0.000 1.186 167 A CA 2.058 54.080 52.037 -0.025 0.000 0.624 167 A CB -0.670 18.319 19.000 -0.018 0.000 0.822 167 A HN 0.364 nan 8.150 nan 0.000 0.444 168 K N -0.717 119.664 120.400 -0.033 0.000 2.063 168 K HA -0.210 4.110 4.320 0.000 0.000 0.208 168 K C 1.456 178.029 176.600 -0.046 0.000 1.048 168 K CA 1.798 58.070 56.287 -0.025 0.000 0.928 168 K CB -0.251 32.239 32.500 -0.017 0.000 0.713 168 K HN 0.471 nan 8.250 nan 0.000 0.442 169 D N -0.114 120.209 120.400 -0.128 0.000 2.084 169 D HA -0.120 4.520 4.640 0.000 0.000 0.196 169 D C 1.820 177.983 176.300 -0.229 0.000 0.985 169 D CA 1.960 55.761 54.000 -0.332 0.000 0.826 169 D CB -0.433 39.944 40.800 -0.704 0.000 0.978 169 D HN 0.424 nan 8.370 nan 0.000 0.456 170 T N -0.957 113.507 114.554 -0.149 0.000 3.163 170 T HA -0.112 4.238 4.350 0.000 0.000 0.260 170 T C 1.366 176.070 174.700 0.008 0.000 1.156 170 T CA 0.804 62.878 62.100 -0.043 0.000 1.072 170 T CB 0.047 68.904 68.868 -0.019 0.000 0.937 170 T HN -0.117 nan 8.240 nan 0.000 0.528 171 D N 1.634 122.036 120.400 0.003 0.000 2.172 171 D HA -0.107 4.533 4.640 0.000 0.000 0.196 171 D C 0.969 177.284 176.300 0.025 0.000 0.999 171 D CA 1.264 55.270 54.000 0.010 0.000 0.856 171 D CB 0.114 40.924 40.800 0.017 0.000 0.934 171 D HN 0.416 nan 8.370 nan 0.000 0.453 172 R N -0.479 120.061 120.500 0.066 0.000 2.795 172 R HA 0.286 4.626 4.340 0.000 0.000 0.275 172 R C -1.351 175.022 176.300 0.123 0.000 0.981 172 R CA -0.789 55.360 56.100 0.081 0.000 0.917 172 R CB 1.335 31.689 30.300 0.091 0.000 1.202 172 R HN -0.139 nan 8.270 nan 0.000 0.469 173 D N 1.865 122.327 120.400 0.103 0.000 2.581 173 D HA -0.099 4.541 4.640 0.000 0.000 0.238 173 D C -0.869 175.453 176.300 0.037 0.000 1.145 173 D CA 1.003 55.024 54.000 0.034 0.000 0.866 173 D CB 0.090 40.874 40.800 -0.026 0.000 1.151 173 D HN 0.211 nan 8.370 nan 0.000 0.500 174 F N 3.758 123.581 119.950 -0.211 0.000 2.293 174 F HA 0.235 4.762 4.527 0.000 0.000 0.370 174 F C -0.671 174.981 175.800 -0.247 0.000 1.090 174 F CA -0.782 57.120 58.000 -0.162 0.000 1.133 174 F CB 0.086 38.989 39.000 -0.161 0.000 1.360 174 F HN 0.195 nan 8.300 nan 0.000 0.489 175 Y N 4.977 125.143 120.300 -0.223 0.000 2.316 175 Y HA 0.630 5.180 4.550 0.000 0.000 0.324 175 Y C 0.351 176.100 175.900 -0.253 0.000 1.267 175 Y CA -0.449 57.548 58.100 -0.171 0.000 1.311 175 Y CB 1.111 39.496 38.460 -0.126 0.000 1.267 175 Y HN 0.393 nan 8.280 nan 0.000 0.516 176 M N 0.473 120.095 119.600 0.036 0.000 2.721 176 M HA 0.379 4.859 4.480 0.000 0.000 0.271 176 M C -1.060 175.254 176.300 0.025 0.000 1.259 176 M CA -0.969 54.322 55.300 -0.015 0.000 0.835 176 M CB 2.539 35.129 32.600 -0.018 0.000 1.689 176 M HN 0.599 nan 8.290 nan 0.000 0.470 177 S N 0.188 115.896 115.700 0.014 0.000 2.608 177 S HA 0.687 5.157 4.470 0.000 0.000 0.291 177 S C 0.877 175.489 174.600 0.020 0.000 1.146 177 S CA -0.236 57.974 58.200 0.018 0.000 1.043 177 S CB 1.622 64.826 63.200 0.007 0.000 1.037 177 S HN 0.831 nan 8.310 nan 0.000 0.520 178 A N 2.055 124.884 122.820 0.015 0.000 1.971 178 A HA -0.215 4.105 4.320 0.000 0.000 0.222 178 A C 2.179 179.777 177.584 0.023 0.000 1.182 178 A CA 1.950 53.998 52.037 0.018 0.000 0.649 178 A CB -0.832 18.171 19.000 0.005 0.000 0.818 178 A HN 0.773 nan 8.150 nan 0.000 0.458 179 K N -0.062 120.345 120.400 0.011 0.000 2.025 179 K HA -0.143 4.177 4.320 0.000 0.000 0.207 179 K C 1.852 178.478 176.600 0.043 0.000 1.049 179 K CA 1.922 58.221 56.287 0.020 0.000 0.933 179 K CB -0.403 32.100 32.500 0.006 0.000 0.714 179 K HN 0.710 nan 8.250 nan 0.000 0.438 180 E N -0.075 120.152 120.200 0.045 0.000 2.153 180 E HA -0.148 4.202 4.350 0.000 0.000 0.194 180 E C 1.861 178.528 176.600 0.112 0.000 0.988 180 E CA 0.949 57.394 56.400 0.075 0.000 0.811 180 E CB -0.062 29.669 29.700 0.051 0.000 0.746 180 E HN 0.356 nan 8.360 nan 0.000 0.466 181 A N 1.726 124.594 122.820 0.079 0.000 1.930 181 A HA -0.170 4.150 4.320 0.000 0.000 0.217 181 A C 2.102 179.758 177.584 0.119 0.000 1.175 181 A CA 1.053 53.144 52.037 0.091 0.000 0.627 181 A CB -0.204 18.824 19.000 0.046 0.000 0.815 181 A HN -0.045 nan 8.150 nan 0.000 0.443 182 K N 0.360 120.810 120.400 0.084 0.000 2.057 182 K HA -0.135 4.185 4.320 0.000 0.000 0.206 182 K C 1.747 178.394 176.600 0.079 0.000 1.050 182 K CA 1.770 58.097 56.287 0.067 0.000 0.935 182 K CB -0.330 32.201 32.500 0.051 0.000 0.715 182 K HN 0.647 nan 8.250 nan 0.000 0.439 183 E N -0.816 119.442 120.200 0.097 0.000 2.085 183 E HA -0.217 4.133 4.350 0.000 0.000 0.194 183 E C 1.956 178.629 176.600 0.122 0.000 0.994 183 E CA 1.278 57.735 56.400 0.096 0.000 0.801 183 E CB -0.229 29.536 29.700 0.108 0.000 0.743 183 E HN 0.305 nan 8.360 nan 0.000 0.453 184 Y N -0.174 120.147 120.300 0.035 0.000 2.293 184 Y HA -0.132 4.418 4.550 0.000 0.000 0.291 184 Y C 1.643 177.541 175.900 -0.003 0.000 1.137 184 Y CA 1.759 59.875 58.100 0.028 0.000 1.202 184 Y CB 0.346 38.838 38.460 0.053 0.000 0.990 184 Y HN 0.157 nan 8.280 nan 0.000 0.537 185 G N -1.417 107.452 108.800 0.116 0.000 2.175 185 G HA2 -0.223 3.737 3.960 0.000 0.000 0.182 185 G HA3 -0.223 3.737 3.960 0.000 0.000 0.182 185 G C 0.874 175.800 174.900 0.043 0.000 1.003 185 G CA 0.262 45.377 45.100 0.025 0.000 0.666 185 G HN 0.351 nan 8.290 nan 0.000 0.506 186 L N 0.386 121.675 121.223 0.109 0.000 2.179 186 L HA 0.346 4.686 4.340 0.000 0.000 0.208 186 L C 1.682 178.542 176.870 -0.017 0.000 1.096 186 L CA 1.331 56.200 54.840 0.048 0.000 0.779 186 L CB -0.282 41.818 42.059 0.068 0.000 0.922 186 L HN 0.598 nan 8.230 nan 0.000 0.443 187 I N -5.405 115.162 120.570 -0.005 0.000 3.002 187 I HA 0.364 4.534 4.170 0.000 0.000 0.310 187 I C -0.193 175.897 176.117 -0.044 0.000 1.087 187 I CA -0.770 60.504 61.300 -0.044 0.000 1.017 187 I CB 1.920 39.915 38.000 -0.008 0.000 1.226 187 I HN -0.213 nan 8.210 nan 0.000 0.443 188 D N 1.310 121.652 120.400 -0.095 0.000 2.366 188 D HA 0.111 4.751 4.640 0.000 0.000 0.205 188 D C 0.104 176.420 176.300 0.027 0.000 1.022 188 D CA 0.899 54.858 54.000 -0.069 0.000 0.868 188 D CB 0.764 41.468 40.800 -0.161 0.000 0.953 188 D HN 0.568 nan 8.370 nan 0.000 0.514 189 K N 0.126 120.588 120.400 0.103 0.000 2.598 189 K HA 0.267 4.587 4.320 0.000 0.000 0.271 189 K C -2.041 174.681 176.600 0.203 0.000 0.947 189 K CA -0.516 55.884 56.287 0.189 0.000 0.854 189 K CB 2.019 34.705 32.500 0.311 0.000 1.401 189 K HN -0.319 nan 8.250 nan 0.000 0.415 190 V N 4.757 124.738 119.914 0.111 0.000 2.294 190 V HA 0.284 4.404 4.120 0.000 0.000 0.272 190 V C 0.087 176.199 176.094 0.030 0.000 1.027 190 V CA -0.818 61.522 62.300 0.068 0.000 0.823 190 V CB 0.891 32.728 31.823 0.023 0.000 1.030 190 V HN 0.659 nan 8.190 nan 0.000 0.457 191 L N 4.857 126.085 121.223 0.008 0.000 2.791 191 L HA 0.019 4.359 4.340 0.000 0.000 0.276 191 L C 1.022 177.874 176.870 -0.030 0.000 1.136 191 L CA 0.099 54.908 54.840 -0.052 0.000 1.008 191 L CB -0.308 41.689 42.059 -0.103 0.000 1.348 191 L HN 0.637 nan 8.230 nan 0.000 0.476 192 Q N 0.000 119.784 119.800 -0.026 0.000 2.315 192 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 192 Q CA 0.000 55.790 55.803 -0.021 0.000 1.022 192 Q CB 0.000 28.729 28.738 -0.014 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481