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 2zl0_1_I DATA FIRST_RESID 20 DATA SEQUENCE DIYSRLLKDR IVLLSGEIND SVASSIVAQL LFLEAEDPEK DIGLYINSPG DATA SEQUENCE GVITSGLSIY DTMNFIRPDV STICIGQAAS MGAFLLSCGA KGKRFSLPHS DATA SEQUENCE RIMIHQPLGG AQGQASDIEI ISNEILRLKG LMNSILAQNS GQSLEQIAKD DATA SEQUENCE TDRDFYMSAK EAKEYGLIDK VLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.277 176.300 -0.038 0.000 2.045 20 D CA 0.000 54.005 54.000 0.009 0.000 0.868 20 D CB 0.000 40.838 40.800 0.064 0.000 0.688 21 I N 3.612 124.096 120.570 -0.144 0.000 2.236 21 I HA -0.221 3.949 4.170 -0.000 0.000 0.249 21 I C 0.994 176.956 176.117 -0.259 0.000 1.102 21 I CA 1.837 62.981 61.300 -0.259 0.000 1.365 21 I CB -0.274 37.465 38.000 -0.434 0.000 1.051 21 I HN 0.598 nan 8.210 nan 0.000 0.420 22 Y N -0.420 119.875 120.300 -0.008 0.000 2.509 22 Y HA -0.041 4.509 4.550 -0.000 0.000 0.293 22 Y C 2.626 178.528 175.900 0.002 0.000 1.133 22 Y CA 1.037 59.136 58.100 -0.002 0.000 1.283 22 Y CB -0.778 37.681 38.460 -0.001 0.000 1.001 22 Y HN 0.114 nan 8.280 nan 0.000 0.555 23 S N -0.495 115.270 115.700 0.108 0.000 2.388 23 S HA -0.088 4.382 4.470 -0.000 0.000 0.223 23 S C 2.142 176.772 174.600 0.050 0.000 1.034 23 S CA 0.458 58.694 58.200 0.060 0.000 0.963 23 S CB -0.068 63.149 63.200 0.029 0.000 0.827 23 S HN 0.286 nan 8.310 nan 0.000 0.481 24 R N 1.607 122.123 120.500 0.025 0.000 2.092 24 R HA 0.090 4.430 4.340 -0.000 0.000 0.231 24 R C 2.032 178.356 176.300 0.040 0.000 1.119 24 R CA 1.056 57.170 56.100 0.024 0.000 0.970 24 R CB -0.852 29.446 30.300 -0.004 0.000 0.864 24 R HN 0.401 nan 8.270 nan 0.000 0.440 25 L N 0.683 121.928 121.223 0.035 0.000 2.083 25 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 25 L C 2.458 179.390 176.870 0.104 0.000 1.083 25 L CA 0.619 55.491 54.840 0.054 0.000 0.752 25 L CB -0.486 41.598 42.059 0.041 0.000 0.899 25 L HN 0.161 nan 8.230 nan 0.000 0.433 26 L N 0.145 121.444 121.223 0.128 0.000 2.261 26 L HA -0.225 4.115 4.340 -0.000 0.000 0.216 26 L C 2.341 179.328 176.870 0.195 0.000 1.114 26 L CA 1.742 56.685 54.840 0.172 0.000 0.777 26 L CB -0.484 41.670 42.059 0.159 0.000 0.910 26 L HN 0.122 nan 8.230 nan 0.000 0.440 27 K N -0.699 119.790 120.400 0.149 0.000 2.062 27 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 27 K C 1.375 178.035 176.600 0.100 0.000 1.051 27 K CA 1.524 57.890 56.287 0.133 0.000 0.941 27 K CB -0.183 32.375 32.500 0.096 0.000 0.719 27 K HN 0.267 nan 8.250 nan 0.000 0.440 28 D N 0.254 120.707 120.400 0.089 0.000 2.378 28 D HA 0.002 4.642 4.640 -0.000 0.000 0.227 28 D C -0.380 175.979 176.300 0.098 0.000 1.012 28 D CA 0.342 54.389 54.000 0.078 0.000 0.905 28 D CB 0.149 40.990 40.800 0.068 0.000 0.895 28 D HN 0.095 nan 8.370 nan 0.000 0.532 29 R N -0.791 119.779 120.500 0.116 0.000 3.654 29 R HA -0.157 4.183 4.340 -0.000 0.000 0.302 29 R C -0.618 175.777 176.300 0.158 0.000 1.166 29 R CA 0.262 56.436 56.100 0.124 0.000 0.810 29 R CB -2.445 27.907 30.300 0.085 0.000 1.323 29 R HN 0.310 nan 8.270 nan 0.000 0.478 30 I N 1.191 121.871 120.570 0.182 0.000 2.359 30 I HA 0.353 4.523 4.170 -0.000 0.000 0.294 30 I C 0.425 176.683 176.117 0.235 0.000 0.987 30 I CA -0.909 60.543 61.300 0.254 0.000 1.225 30 I CB 1.991 40.123 38.000 0.219 0.000 1.366 30 I HN -0.217 nan 8.210 nan 0.000 0.466 31 V N 7.378 127.454 119.914 0.270 0.000 2.483 31 V HA 0.414 4.534 4.120 -0.000 0.000 0.297 31 V C -0.190 176.050 176.094 0.243 0.000 1.027 31 V CA -0.583 61.843 62.300 0.210 0.000 0.855 31 V CB 1.944 33.859 31.823 0.154 0.000 0.995 31 V HN 0.474 nan 8.190 nan 0.000 0.424 32 L N 5.325 126.663 121.223 0.191 0.000 2.282 32 L HA 0.560 4.900 4.340 -0.000 0.000 0.288 32 L C -0.626 176.297 176.870 0.088 0.000 1.033 32 L CA -0.640 54.307 54.840 0.179 0.000 0.807 32 L CB 1.613 43.776 42.059 0.175 0.000 1.209 32 L HN 0.469 nan 8.230 nan 0.000 0.423 33 L N 3.603 124.885 121.223 0.098 0.000 2.283 33 L HA 0.462 4.802 4.340 -0.000 0.000 0.281 33 L C -0.198 176.704 176.870 0.053 0.000 1.033 33 L CA 0.380 55.253 54.840 0.055 0.000 0.848 33 L CB 1.286 43.381 42.059 0.060 0.000 1.226 33 L HN 0.557 nan 8.230 nan 0.000 0.429 34 S N 4.009 119.723 115.700 0.023 0.000 2.502 34 S HA 0.911 5.381 4.470 -0.000 0.000 0.304 34 S C 0.017 174.625 174.600 0.012 0.000 1.097 34 S CA 0.345 58.562 58.200 0.027 0.000 1.045 34 S CB 0.766 63.985 63.200 0.032 0.000 1.019 34 S HN 1.613 nan 8.310 nan 0.000 0.481 35 G N 3.767 112.578 108.800 0.020 0.000 2.698 35 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.225 35 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.225 35 G C -0.832 174.075 174.900 0.010 0.000 1.345 35 G CA -0.510 44.598 45.100 0.013 0.000 0.871 35 G HN 0.829 nan 8.290 nan 0.000 0.540 36 E N -0.612 119.592 120.200 0.008 0.000 2.418 36 E HA 0.334 4.684 4.350 -0.000 0.000 0.261 36 E C 0.258 176.862 176.600 0.007 0.000 1.070 36 E CA 0.246 56.650 56.400 0.007 0.000 0.931 36 E CB 0.895 30.599 29.700 0.007 0.000 0.954 36 E HN 0.435 nan 8.360 nan 0.000 0.439 37 I N 2.646 123.222 120.570 0.010 0.000 2.392 37 I HA 0.179 4.349 4.170 -0.000 0.000 0.295 37 I C -0.101 176.022 176.117 0.010 0.000 0.985 37 I CA -0.541 60.767 61.300 0.013 0.000 1.221 37 I CB 1.004 39.018 38.000 0.022 0.000 1.366 37 I HN 0.560 nan 8.210 nan 0.000 0.467 38 N N 2.329 121.034 118.700 0.008 0.000 2.934 38 N HA 0.268 5.008 4.740 -0.000 0.000 0.253 38 N C -0.230 175.283 175.510 0.005 0.000 1.466 38 N CA -0.777 52.276 53.050 0.006 0.000 0.858 38 N CB 0.539 39.028 38.487 0.002 0.000 1.459 38 N HN 0.248 nan 8.380 nan 0.000 0.532 39 D N -0.362 120.039 120.400 0.003 0.000 2.149 39 D HA -0.180 4.460 4.640 -0.000 0.000 0.198 39 D C 1.461 177.761 176.300 -0.000 0.000 0.990 39 D CA 1.570 55.571 54.000 0.002 0.000 0.839 39 D CB -0.215 40.584 40.800 -0.001 0.000 0.948 39 D HN 0.517 nan 8.370 nan 0.000 0.460 40 S N -0.223 115.476 115.700 -0.003 0.000 2.354 40 S HA -0.151 4.319 4.470 -0.000 0.000 0.219 40 S C 2.198 176.793 174.600 -0.008 0.000 1.035 40 S CA 1.559 59.755 58.200 -0.006 0.000 1.037 40 S CB -0.481 62.714 63.200 -0.008 0.000 0.956 40 S HN 0.065 nan 8.310 nan 0.000 0.428 41 V N 2.430 122.339 119.914 -0.009 0.000 2.332 41 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 41 V C 2.890 178.982 176.094 -0.002 0.000 1.055 41 V CA 1.955 64.247 62.300 -0.012 0.000 1.038 41 V CB -1.445 30.372 31.823 -0.010 0.000 0.651 41 V HN 0.655 nan 8.190 nan 0.000 0.450 42 A N -0.864 121.960 122.820 0.008 0.000 2.019 42 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 42 A C 2.528 180.122 177.584 0.018 0.000 1.164 42 A CA 2.040 54.088 52.037 0.019 0.000 0.644 42 A CB -0.565 18.450 19.000 0.024 0.000 0.805 42 A HN 0.510 nan 8.150 nan 0.000 0.449 43 S N -0.920 114.785 115.700 0.009 0.000 2.395 43 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 43 S C 2.260 176.866 174.600 0.010 0.000 1.027 43 S CA 1.609 59.814 58.200 0.009 0.000 0.965 43 S CB -0.406 62.795 63.200 0.002 0.000 0.812 43 S HN 0.568 nan 8.310 nan 0.000 0.482 44 S N 0.685 116.385 115.700 -0.000 0.000 2.400 44 S HA -0.051 4.419 4.470 -0.000 0.000 0.232 44 S C 1.755 176.360 174.600 0.009 0.000 1.025 44 S CA 1.213 59.408 58.200 -0.008 0.000 0.993 44 S CB -0.445 62.736 63.200 -0.031 0.000 0.808 44 S HN 0.506 nan 8.310 nan 0.000 0.478 45 I N 1.167 121.749 120.570 0.020 0.000 2.162 45 I HA -0.058 4.112 4.170 -0.000 0.000 0.238 45 I C 2.461 178.614 176.117 0.061 0.000 1.076 45 I CA 0.881 62.206 61.300 0.042 0.000 1.353 45 I CB -1.738 36.290 38.000 0.046 0.000 1.063 45 I HN 0.155 nan 8.210 nan 0.000 0.408 46 V N 1.746 121.693 119.914 0.056 0.000 2.278 46 V HA -0.334 3.786 4.120 -0.000 0.000 0.251 46 V C 2.876 179.019 176.094 0.083 0.000 1.062 46 V CA 2.162 64.502 62.300 0.066 0.000 1.038 46 V CB -1.261 30.587 31.823 0.042 0.000 0.646 46 V HN 0.498 nan 8.190 nan 0.000 0.447 47 A N -1.016 121.844 122.820 0.067 0.000 1.902 47 A HA -0.302 4.018 4.320 -0.000 0.000 0.217 47 A C 2.163 179.822 177.584 0.125 0.000 1.181 47 A CA 2.062 54.147 52.037 0.080 0.000 0.623 47 A CB -0.498 18.527 19.000 0.042 0.000 0.818 47 A HN 0.658 nan 8.150 nan 0.000 0.443 48 Q N -0.516 119.350 119.800 0.110 0.000 2.124 48 Q HA -0.060 4.280 4.340 -0.000 0.000 0.202 48 Q C 2.070 178.204 176.000 0.223 0.000 0.977 48 Q CA 1.320 57.222 55.803 0.167 0.000 0.850 48 Q CB -0.301 28.506 28.738 0.115 0.000 0.901 48 Q HN 0.682 nan 8.270 nan 0.000 0.429 49 L N 0.167 121.483 121.223 0.155 0.000 2.056 49 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 49 L C 2.282 179.231 176.870 0.132 0.000 1.078 49 L CA 0.865 55.785 54.840 0.133 0.000 0.749 49 L CB -0.392 41.734 42.059 0.112 0.000 0.901 49 L HN 0.255 nan 8.230 nan 0.000 0.433 50 L N -1.126 120.187 121.223 0.151 0.000 2.046 50 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 50 L C 2.597 179.552 176.870 0.140 0.000 1.077 50 L CA 1.319 56.245 54.840 0.142 0.000 0.747 50 L CB -0.638 41.512 42.059 0.152 0.000 0.896 50 L HN 0.187 nan 8.230 nan 0.000 0.432 51 F N 1.091 121.067 119.950 0.044 0.000 2.025 51 F HA -0.270 4.257 4.527 0.000 0.000 0.297 51 F C 2.261 178.080 175.800 0.032 0.000 1.132 51 F CA 1.702 59.723 58.000 0.036 0.000 1.191 51 F CB -0.531 38.491 39.000 0.036 0.000 0.963 51 F HN -0.150 nan 8.300 nan 0.000 0.481 52 L N 0.208 121.351 121.223 -0.134 0.000 2.129 52 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 52 L C 2.449 179.192 176.870 -0.212 0.000 1.087 52 L CA 1.851 56.538 54.840 -0.255 0.000 0.757 52 L CB -0.885 41.173 42.059 -0.001 0.000 0.896 52 L HN 0.313 nan 8.230 nan 0.000 0.434 53 E N 0.636 120.770 120.200 -0.111 0.000 2.106 53 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 53 E C 2.075 178.602 176.600 -0.121 0.000 0.984 53 E CA 1.459 57.805 56.400 -0.089 0.000 0.806 53 E CB -0.068 29.607 29.700 -0.043 0.000 0.750 53 E HN 0.364 nan 8.360 nan 0.000 0.458 54 A N 0.542 123.274 122.820 -0.147 0.000 2.014 54 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 54 A C 1.945 179.413 177.584 -0.193 0.000 1.163 54 A CA 1.280 53.237 52.037 -0.134 0.000 0.652 54 A CB -0.365 18.587 19.000 -0.081 0.000 0.808 54 A HN 0.198 nan 8.150 nan 0.000 0.449 55 E N -0.225 119.774 120.200 -0.335 0.000 2.112 55 E HA -0.011 4.339 4.350 -0.000 0.000 0.190 55 E C -0.351 176.142 176.600 -0.178 0.000 0.979 55 E CA 0.748 56.959 56.400 -0.315 0.000 0.814 55 E CB 0.129 29.515 29.700 -0.524 0.000 0.762 55 E HN 0.500 nan 8.360 nan 0.000 0.460 56 D N -1.532 118.774 120.400 -0.156 0.000 2.484 56 D HA 0.122 4.762 4.640 -0.000 0.000 0.206 56 D C -2.438 173.813 176.300 -0.082 0.000 1.322 56 D CA -1.381 52.561 54.000 -0.096 0.000 0.913 56 D CB 1.735 42.490 40.800 -0.075 0.000 1.559 56 D HN -0.276 nan 8.370 nan 0.000 0.565 57 P HA 0.066 nan 4.420 nan 0.000 0.229 57 P C 0.465 177.735 177.300 -0.051 0.000 1.160 57 P CA 0.847 63.908 63.100 -0.065 0.000 0.777 57 P CB 0.701 32.361 31.700 -0.067 0.000 0.814 58 E N -0.862 119.313 120.200 -0.041 0.000 2.201 58 E HA 0.061 4.411 4.350 -0.000 0.000 0.193 58 E C 0.389 176.976 176.600 -0.021 0.000 0.957 58 E CA 0.207 56.589 56.400 -0.030 0.000 0.858 58 E CB -0.116 29.569 29.700 -0.025 0.000 0.816 58 E HN 0.170 nan 8.360 nan 0.000 0.475 59 K N 2.267 122.656 120.400 -0.020 0.000 2.448 59 K HA 0.034 4.354 4.320 -0.000 0.000 0.278 59 K C -0.428 176.172 176.600 -0.000 0.000 1.009 59 K CA -0.178 56.105 56.287 -0.007 0.000 0.995 59 K CB 0.364 32.861 32.500 -0.006 0.000 0.917 59 K HN 0.019 nan 8.250 nan 0.000 0.481 60 D N 1.626 122.034 120.400 0.012 0.000 2.378 60 D HA 0.118 4.758 4.640 -0.000 0.000 0.238 60 D C 0.047 176.365 176.300 0.030 0.000 1.180 60 D CA 0.334 54.346 54.000 0.020 0.000 0.895 60 D CB 0.513 41.333 40.800 0.033 0.000 1.192 60 D HN 0.258 nan 8.370 nan 0.000 0.438 61 I N -0.080 120.508 120.570 0.031 0.000 2.545 61 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 61 I C 0.529 176.668 176.117 0.038 0.000 1.040 61 I CA -0.814 60.514 61.300 0.047 0.000 1.068 61 I CB 2.297 40.325 38.000 0.046 0.000 1.251 61 I HN 0.236 nan 8.210 nan 0.000 0.424 62 G N 6.013 114.851 108.800 0.064 0.000 2.468 62 G HA2 0.517 4.477 3.960 -0.000 0.000 0.320 62 G HA3 0.517 4.477 3.960 -0.000 0.000 0.320 62 G C -1.089 173.790 174.900 -0.035 0.000 1.137 62 G CA -0.330 44.757 45.100 -0.023 0.000 0.984 62 G HN 0.395 nan 8.290 nan 0.000 0.462 63 L N 3.983 125.134 121.223 -0.120 0.000 2.287 63 L HA 0.504 4.844 4.340 -0.000 0.000 0.280 63 L C -1.017 175.781 176.870 -0.120 0.000 1.055 63 L CA -1.466 53.355 54.840 -0.032 0.000 0.863 63 L CB -0.380 41.677 42.059 -0.003 0.000 1.245 63 L HN 0.446 nan 8.230 nan 0.000 0.432 64 Y N 5.469 125.814 120.300 0.075 0.000 2.359 64 Y HA 0.415 4.965 4.550 -0.000 0.000 0.334 64 Y C 0.300 176.236 175.900 0.059 0.000 1.058 64 Y CA -0.160 57.985 58.100 0.074 0.000 1.244 64 Y CB 0.559 39.067 38.460 0.080 0.000 1.187 64 Y HN 0.398 nan 8.280 nan 0.000 0.510 65 I N 4.158 124.812 120.570 0.140 0.000 2.382 65 I HA 0.236 4.406 4.170 -0.000 0.000 0.286 65 I C -0.323 175.848 176.117 0.091 0.000 1.002 65 I CA -0.577 60.780 61.300 0.095 0.000 1.135 65 I CB 1.140 39.167 38.000 0.046 0.000 1.288 65 I HN 0.566 nan 8.210 nan 0.000 0.448 66 N N 4.850 123.600 118.700 0.084 0.000 2.804 66 N HA 0.311 5.051 4.740 -0.000 0.000 0.251 66 N C -1.450 174.088 175.510 0.045 0.000 1.250 66 N CA 0.016 53.106 53.050 0.067 0.000 0.820 66 N CB 1.354 39.887 38.487 0.077 0.000 1.156 66 N HN 0.620 nan 8.380 nan 0.000 0.512 67 S N 2.223 117.941 115.700 0.030 0.000 2.556 67 S HA 0.619 5.089 4.470 -0.000 0.000 0.271 67 S C -2.472 172.126 174.600 -0.004 0.000 1.135 67 S CA -1.081 57.129 58.200 0.016 0.000 0.858 67 S CB 1.929 65.140 63.200 0.018 0.000 1.114 67 S HN 0.258 nan 8.310 nan 0.000 0.468 68 P HA 0.319 nan 4.420 nan 0.000 0.261 68 P C 0.920 178.185 177.300 -0.058 0.000 1.268 68 P CA 0.904 63.984 63.100 -0.033 0.000 0.833 68 P CB 0.092 31.787 31.700 -0.008 0.000 1.231 69 G N -0.745 108.036 108.800 -0.032 0.000 2.445 69 G HA2 0.251 4.211 3.960 -0.000 0.000 0.212 69 G HA3 0.251 4.211 3.960 -0.000 0.000 0.212 69 G C -0.085 174.811 174.900 -0.005 0.000 1.217 69 G CA -0.139 44.944 45.100 -0.029 0.000 1.002 69 G HN 0.615 nan 8.290 nan 0.000 0.574 70 G N -2.666 106.136 108.800 0.003 0.000 2.366 70 G HA2 0.473 4.433 3.960 -0.000 0.000 0.190 70 G HA3 0.473 4.433 3.960 -0.000 0.000 0.190 70 G C -0.227 174.683 174.900 0.016 0.000 1.299 70 G CA 0.578 45.686 45.100 0.014 0.000 1.056 70 G HN 1.957 nan 8.290 nan 0.000 0.468 71 V N 2.286 122.206 119.914 0.011 0.000 2.539 71 V HA 0.079 4.199 4.120 -0.000 0.000 0.300 71 V C 2.080 178.174 176.094 -0.001 0.000 1.019 71 V CA 0.983 63.286 62.300 0.004 0.000 1.160 71 V CB 0.206 32.031 31.823 0.003 0.000 0.901 71 V HN 0.582 nan 8.190 nan 0.000 0.481 72 I N 4.208 124.769 120.570 -0.015 0.000 2.127 72 I HA -0.247 3.923 4.170 -0.000 0.000 0.241 72 I C 2.637 178.738 176.117 -0.027 0.000 1.075 72 I CA 2.051 63.326 61.300 -0.042 0.000 1.334 72 I CB -0.613 37.348 38.000 -0.065 0.000 1.040 72 I HN 0.908 nan 8.210 nan 0.000 0.405 73 T N -2.221 112.324 114.554 -0.015 0.000 2.833 73 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 73 T C 1.965 176.674 174.700 0.014 0.000 1.054 73 T CA 1.615 63.714 62.100 -0.002 0.000 1.135 73 T CB -0.573 68.291 68.868 -0.006 0.000 0.869 73 T HN 0.226 nan 8.240 nan 0.000 0.466 74 S N 1.435 117.144 115.700 0.014 0.000 2.382 74 S HA 0.068 4.538 4.470 -0.000 0.000 0.228 74 S C 2.405 177.036 174.600 0.051 0.000 1.027 74 S CA 1.029 59.244 58.200 0.025 0.000 0.991 74 S CB -1.101 62.110 63.200 0.019 0.000 0.823 74 S HN 0.785 nan 8.310 nan 0.000 0.469 75 G N 2.160 110.994 108.800 0.056 0.000 2.453 75 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.215 75 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.215 75 G C 1.271 176.284 174.900 0.189 0.000 1.201 75 G CA 0.762 45.927 45.100 0.107 0.000 0.784 75 G HN 0.464 nan 8.290 nan 0.000 0.545 76 L N 0.879 122.207 121.223 0.175 0.000 2.189 76 L HA -0.118 4.222 4.340 -0.000 0.000 0.214 76 L C 3.026 180.003 176.870 0.178 0.000 1.097 76 L CA 1.058 56.070 54.840 0.286 0.000 0.764 76 L CB -0.447 41.720 42.059 0.181 0.000 0.900 76 L HN 0.325 nan 8.230 nan 0.000 0.436 77 S N 0.452 116.211 115.700 0.099 0.000 2.356 77 S HA -0.145 4.325 4.470 -0.000 0.000 0.223 77 S C 1.934 176.571 174.600 0.062 0.000 1.032 77 S CA 1.336 59.561 58.200 0.042 0.000 1.005 77 S CB -0.137 63.079 63.200 0.027 0.000 0.867 77 S HN 0.338 nan 8.310 nan 0.000 0.449 78 I N 0.292 120.929 120.570 0.112 0.000 2.233 78 I HA -0.106 4.064 4.170 -0.000 0.000 0.243 78 I C 2.331 178.555 176.117 0.178 0.000 1.093 78 I CA 1.450 62.824 61.300 0.124 0.000 1.380 78 I CB -0.644 37.429 38.000 0.123 0.000 1.067 78 I HN 0.401 nan 8.210 nan 0.000 0.413 79 Y N 2.301 122.657 120.300 0.093 0.000 2.097 79 Y HA -0.325 4.225 4.550 -0.000 0.000 0.282 79 Y C 2.102 178.044 175.900 0.070 0.000 1.152 79 Y CA 1.693 59.846 58.100 0.087 0.000 1.136 79 Y CB -0.805 37.772 38.460 0.194 0.000 0.975 79 Y HN 0.161 nan 8.280 nan 0.000 0.498 80 D N -0.443 119.847 120.400 -0.183 0.000 2.123 80 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 80 D C 2.157 178.398 176.300 -0.100 0.000 0.992 80 D CA 2.114 55.925 54.000 -0.315 0.000 0.833 80 D CB -0.422 40.237 40.800 -0.236 0.000 0.954 80 D HN 0.456 nan 8.370 nan 0.000 0.455 81 T N 0.554 115.101 114.554 -0.012 0.000 2.746 81 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 81 T C 2.125 176.913 174.700 0.146 0.000 1.039 81 T CA 0.864 63.020 62.100 0.093 0.000 1.142 81 T CB -0.159 68.759 68.868 0.083 0.000 0.866 81 T HN 0.140 nan 8.240 nan 0.000 0.444 82 M N 1.607 121.265 119.600 0.097 0.000 2.088 82 M HA -0.178 4.302 4.480 -0.000 0.000 0.256 82 M C 1.993 178.336 176.300 0.072 0.000 1.071 82 M CA 1.643 56.997 55.300 0.089 0.000 1.097 82 M CB -0.466 32.200 32.600 0.109 0.000 1.315 82 M HN 0.201 nan 8.290 nan 0.000 0.406 83 N N -0.679 118.049 118.700 0.047 0.000 2.457 83 N HA -0.074 4.666 4.740 -0.000 0.000 0.180 83 N C 1.449 177.004 175.510 0.074 0.000 1.050 83 N CA 0.810 53.878 53.050 0.031 0.000 0.906 83 N CB -0.292 38.182 38.487 -0.021 0.000 0.968 83 N HN 0.279 nan 8.380 nan 0.000 0.445 84 F N 2.820 122.734 119.950 -0.061 0.000 2.113 84 F HA 0.071 4.598 4.527 0.000 0.000 0.297 84 F C 1.192 176.975 175.800 -0.029 0.000 1.103 84 F CA 0.243 58.215 58.000 -0.047 0.000 1.248 84 F CB -0.237 38.736 39.000 -0.044 0.000 0.999 84 F HN -0.146 nan 8.300 nan 0.000 0.475 85 I N -1.222 119.314 120.570 -0.055 0.000 2.945 85 I HA 0.266 4.436 4.170 -0.000 0.000 0.292 85 I C 1.292 177.333 176.117 -0.127 0.000 1.093 85 I CA -0.781 60.424 61.300 -0.158 0.000 1.336 85 I CB 0.819 38.801 38.000 -0.030 0.000 1.435 85 I HN -0.141 nan 8.210 nan 0.000 0.593 86 R N 1.382 121.804 120.500 -0.130 0.000 2.119 86 R HA 0.183 4.523 4.340 -0.000 0.000 0.222 86 R C -1.827 174.439 176.300 -0.057 0.000 1.088 86 R CA 0.561 56.605 56.100 -0.094 0.000 0.984 86 R CB -1.794 28.448 30.300 -0.096 0.000 0.884 86 R HN 0.571 nan 8.270 nan 0.000 0.447 87 P HA 0.043 nan 4.420 nan 0.000 0.271 87 P C -1.048 176.242 177.300 -0.016 0.000 1.218 87 P CA 0.095 63.179 63.100 -0.027 0.000 0.780 87 P CB 0.555 32.241 31.700 -0.022 0.000 0.901 88 D N 1.228 121.621 120.400 -0.012 0.000 2.390 88 D HA 0.075 4.715 4.640 -0.000 0.000 0.249 88 D C -0.174 176.123 176.300 -0.006 0.000 1.144 88 D CA 0.214 54.208 54.000 -0.011 0.000 0.880 88 D CB 0.705 41.499 40.800 -0.011 0.000 1.182 88 D HN -0.000 nan 8.370 nan 0.000 0.451 89 V N 2.529 122.437 119.914 -0.009 0.000 2.304 89 V HA 0.067 4.187 4.120 -0.000 0.000 0.269 89 V C 0.703 176.773 176.094 -0.039 0.000 1.036 89 V CA -0.516 61.779 62.300 -0.008 0.000 0.840 89 V CB 1.008 32.837 31.823 0.010 0.000 1.036 89 V HN 0.474 nan 8.190 nan 0.000 0.466 90 S N 4.575 120.250 115.700 -0.041 0.000 2.565 90 S HA 0.459 4.929 4.470 -0.000 0.000 0.276 90 S C 0.317 174.846 174.600 -0.119 0.000 1.326 90 S CA -0.243 57.910 58.200 -0.079 0.000 1.045 90 S CB 0.689 63.894 63.200 0.009 0.000 0.918 90 S HN 0.925 nan 8.310 nan 0.000 0.505 91 T N 2.706 117.159 114.554 -0.169 0.000 2.792 91 T HA 0.680 5.030 4.350 -0.000 0.000 0.280 91 T C -0.729 173.890 174.700 -0.134 0.000 0.990 91 T CA -0.749 61.258 62.100 -0.156 0.000 0.960 91 T CB 0.661 69.454 68.868 -0.126 0.000 0.939 91 T HN 0.379 nan 8.240 nan 0.000 0.439 92 I N 2.509 122.979 120.570 -0.166 0.000 2.389 92 I HA 0.373 4.543 4.170 -0.000 0.000 0.288 92 I C 0.135 176.277 176.117 0.043 0.000 0.999 92 I CA -0.708 60.563 61.300 -0.047 0.000 1.129 92 I CB 1.522 39.394 38.000 -0.212 0.000 1.288 92 I HN 0.860 nan 8.210 nan 0.000 0.444 93 C N 8.836 128.183 119.300 0.078 0.000 2.303 93 C HA 0.708 5.168 4.460 -0.000 0.000 0.341 93 C C 0.213 175.272 174.990 0.115 0.000 1.244 93 C CA -0.588 58.479 59.018 0.082 0.000 1.765 93 C CB -1.478 26.291 27.740 0.048 0.000 2.379 93 C HN 0.708 nan 8.230 nan 0.000 0.530 94 I N 5.139 125.789 120.570 0.133 0.000 2.433 94 I HA 0.768 4.938 4.170 -0.000 0.000 0.292 94 I C 0.694 176.870 176.117 0.099 0.000 1.001 94 I CA 0.268 61.646 61.300 0.131 0.000 1.119 94 I CB 1.514 39.611 38.000 0.162 0.000 1.289 94 I HN 0.879 nan 8.210 nan 0.000 0.438 95 G N 5.285 114.138 108.800 0.089 0.000 5.306 95 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.318 95 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.318 95 G C 0.004 174.944 174.900 0.067 0.000 1.413 95 G CA 0.796 45.940 45.100 0.074 0.000 0.981 95 G HN 1.261 nan 8.290 nan 0.000 0.788 96 Q N -0.861 118.973 119.800 0.056 0.000 2.578 96 Q HA 0.678 5.018 4.340 -0.000 0.000 0.284 96 Q C -1.266 174.745 176.000 0.020 0.000 0.960 96 Q CA -0.251 55.575 55.803 0.038 0.000 0.809 96 Q CB 1.566 30.328 28.738 0.039 0.000 1.462 96 Q HN 2.032 nan 8.270 nan 0.000 0.392 97 A N 1.093 123.908 122.820 -0.008 0.000 2.745 97 A HA 0.786 5.106 4.320 -0.000 0.000 0.301 97 A C -1.035 176.505 177.584 -0.074 0.000 1.188 97 A CA 0.046 52.068 52.037 -0.025 0.000 0.746 97 A CB 0.789 19.779 19.000 -0.017 0.000 1.207 97 A HN 0.881 nan 8.150 nan 0.000 0.432 98 A N 1.597 124.359 122.820 -0.098 0.000 2.317 98 A HA 0.863 5.183 4.320 -0.000 0.000 0.327 98 A C 0.924 178.370 177.584 -0.231 0.000 1.178 98 A CA 0.423 52.349 52.037 -0.186 0.000 0.817 98 A CB 0.260 19.149 19.000 -0.185 0.000 1.189 98 A HN 2.010 nan 8.150 nan 0.000 0.489 99 S N 0.461 115.945 115.700 -0.360 0.000 4.116 99 S HA -0.339 4.131 4.470 -0.000 0.000 0.623 99 S C 1.424 175.922 174.600 -0.170 0.000 1.933 99 S CA 1.651 59.528 58.200 -0.540 0.000 4.224 99 S CB -1.323 61.387 63.200 -0.818 0.000 0.208 99 S HN 1.674 nan 8.310 nan 0.000 0.527 100 M N 3.067 122.606 119.600 -0.101 0.000 2.279 100 M HA 0.100 4.580 4.480 -0.000 0.000 0.264 100 M C 1.884 178.236 176.300 0.087 0.000 1.062 100 M CA 2.498 57.817 55.300 0.032 0.000 1.099 100 M CB -1.260 31.345 32.600 0.010 0.000 1.394 100 M HN 0.624 nan 8.290 nan 0.000 0.426 101 G N -1.011 107.794 108.800 0.009 0.000 2.422 101 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.218 101 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.218 101 G C 1.488 176.393 174.900 0.007 0.000 1.140 101 G CA 0.747 45.855 45.100 0.013 0.000 0.775 101 G HN 0.637 nan 8.290 nan 0.000 0.545 102 A N 0.174 122.987 122.820 -0.011 0.000 1.970 102 A HA 0.241 4.561 4.320 -0.000 0.000 0.216 102 A C 2.043 179.633 177.584 0.010 0.000 1.170 102 A CA 1.088 53.113 52.037 -0.020 0.000 0.645 102 A CB -0.406 18.562 19.000 -0.052 0.000 0.816 102 A HN 0.351 nan 8.150 nan 0.000 0.447 103 F N 0.927 120.821 119.950 -0.094 0.000 2.075 103 F HA -0.151 4.376 4.527 0.000 0.000 0.297 103 F C 1.868 177.587 175.800 -0.135 0.000 1.113 103 F CA 1.780 59.713 58.000 -0.112 0.000 1.218 103 F CB -0.317 38.617 39.000 -0.109 0.000 0.984 103 F HN 0.134 nan 8.300 nan 0.000 0.472 104 L N -0.329 120.872 121.223 -0.036 0.000 2.079 104 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 104 L C 2.461 179.234 176.870 -0.162 0.000 1.081 104 L CA 0.978 55.749 54.840 -0.115 0.000 0.752 104 L CB -0.912 41.175 42.059 0.046 0.000 0.896 104 L HN 0.315 nan 8.230 nan 0.000 0.433 105 L N 0.398 121.554 121.223 -0.113 0.000 1.971 105 L HA -0.262 4.078 4.340 -0.000 0.000 0.215 105 L C 2.876 179.646 176.870 -0.166 0.000 1.072 105 L CA 2.424 57.198 54.840 -0.110 0.000 0.758 105 L CB -0.835 41.181 42.059 -0.071 0.000 0.889 105 L HN 0.398 nan 8.230 nan 0.000 0.433 106 S N -1.821 113.758 115.700 -0.201 0.000 2.419 106 S HA -0.231 4.239 4.470 -0.000 0.000 0.235 106 S C 1.880 176.314 174.600 -0.275 0.000 1.019 106 S CA 1.264 59.331 58.200 -0.220 0.000 0.982 106 S CB -1.711 61.359 63.200 -0.217 0.000 0.789 106 S HN 0.574 nan 8.310 nan 0.000 0.490 107 C N 2.508 121.584 119.300 -0.374 0.000 2.546 107 C HA 0.409 4.869 4.460 -0.000 0.000 0.275 107 C C 1.684 176.594 174.990 -0.134 0.000 1.393 107 C CA -0.786 58.048 59.018 -0.306 0.000 1.703 107 C CB -2.230 25.258 27.740 -0.421 0.000 1.710 107 C HN 0.715 nan 8.230 nan 0.000 0.581 108 G N 0.353 109.063 108.800 -0.151 0.000 2.569 108 G HA2 0.450 4.410 3.960 -0.000 0.000 0.249 108 G HA3 0.450 4.410 3.960 -0.000 0.000 0.249 108 G C 0.185 175.013 174.900 -0.120 0.000 1.216 108 G CA 0.055 45.078 45.100 -0.130 0.000 0.845 108 G HN 0.634 nan 8.290 nan 0.000 0.568 109 A N 1.960 124.719 122.820 -0.100 0.000 2.580 109 A HA 0.237 4.557 4.320 -0.000 0.000 0.244 109 A C 0.871 178.387 177.584 -0.113 0.000 1.045 109 A CA 0.053 52.041 52.037 -0.083 0.000 0.761 109 A CB 0.052 19.013 19.000 -0.064 0.000 0.962 109 A HN 0.540 nan 8.150 nan 0.000 0.512 110 K N 1.829 122.179 120.400 -0.085 0.000 2.530 110 K HA 0.157 4.477 4.320 -0.000 0.000 0.280 110 K C 1.375 177.919 176.600 -0.093 0.000 1.004 110 K CA 1.256 57.490 56.287 -0.088 0.000 1.071 110 K CB -0.178 32.288 32.500 -0.056 0.000 0.876 110 K HN 1.676 nan 8.250 nan 0.000 0.487 111 G N 2.994 111.724 108.800 -0.117 0.000 2.241 111 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.244 111 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.244 111 G C 0.364 175.158 174.900 -0.177 0.000 0.998 111 G CA 0.251 45.293 45.100 -0.096 0.000 0.621 111 G HN 0.533 nan 8.290 nan 0.000 0.519 112 K N 0.477 120.693 120.400 -0.307 0.000 2.861 112 K HA 0.330 4.650 4.320 -0.000 0.000 0.210 112 K C 0.404 176.379 176.600 -1.041 0.000 1.112 112 K CA -0.364 55.579 56.287 -0.574 0.000 1.076 112 K CB 0.670 33.050 32.500 -0.200 0.000 0.853 112 K HN 0.240 nan 8.250 nan 0.000 0.463 113 R N 0.810 120.722 120.500 -0.981 0.000 2.295 113 R HA 0.418 4.758 4.340 -0.000 0.000 0.324 113 R C -0.843 174.968 176.300 -0.814 0.000 0.968 113 R CA -0.394 55.274 56.100 -0.720 0.000 0.837 113 R CB 0.634 30.727 30.300 -0.345 0.000 1.133 113 R HN -0.060 nan 8.270 nan 0.000 0.450 114 F N -0.314 119.605 119.950 -0.051 0.000 2.654 114 F HA 0.630 5.157 4.527 -0.000 0.000 0.334 114 F C 0.295 176.080 175.800 -0.025 0.000 1.078 114 F CA -1.087 56.892 58.000 -0.035 0.000 0.986 114 F CB 2.089 41.067 39.000 -0.037 0.000 1.362 114 F HN 0.289 nan 8.300 nan 0.000 0.498 115 S N 0.523 116.360 115.700 0.227 0.000 2.535 115 S HA 0.627 5.097 4.470 -0.000 0.000 0.272 115 S C -1.245 173.417 174.600 0.102 0.000 1.149 115 S CA -0.707 57.569 58.200 0.126 0.000 0.888 115 S CB 0.695 63.940 63.200 0.075 0.000 1.110 115 S HN 0.601 nan 8.310 nan 0.000 0.463 116 L N 5.110 126.389 121.223 0.093 0.000 2.472 116 L HA 0.323 4.663 4.340 -0.000 0.000 0.260 116 L C -0.880 176.001 176.870 0.018 0.000 1.209 116 L CA -1.720 53.161 54.840 0.068 0.000 0.817 116 L CB 0.315 42.433 42.059 0.099 0.000 1.106 116 L HN 0.594 nan 8.230 nan 0.000 0.479 117 P HA -0.223 nan 4.420 nan 0.000 0.215 117 P C 0.743 177.841 177.300 -0.336 0.000 1.157 117 P CA 1.771 64.727 63.100 -0.241 0.000 0.874 117 P CB -0.043 31.421 31.700 -0.393 0.000 0.790 118 H N -1.051 118.037 119.070 0.030 0.000 2.537 118 H HA 0.335 4.891 4.556 -0.000 0.000 0.295 118 H C 0.346 175.694 175.328 0.032 0.000 1.054 118 H CA -0.184 55.880 56.048 0.027 0.000 1.156 118 H CB -0.068 29.707 29.762 0.022 0.000 1.468 118 H HN 0.117 nan 8.280 nan 0.000 0.551 119 S N 1.911 117.669 115.700 0.097 0.000 2.584 119 S HA 0.277 4.747 4.470 -0.000 0.000 0.273 119 S C 0.766 175.403 174.600 0.062 0.000 1.311 119 S CA -0.694 57.555 58.200 0.082 0.000 1.034 119 S CB 1.422 64.664 63.200 0.070 0.000 0.939 119 S HN 0.297 nan 8.310 nan 0.000 0.513 120 R N 1.821 122.359 120.500 0.063 0.000 2.407 120 R HA 0.560 4.900 4.340 -0.000 0.000 0.303 120 R C -0.643 175.667 176.300 0.016 0.000 0.981 120 R CA -0.400 55.736 56.100 0.060 0.000 0.905 120 R CB 0.654 31.022 30.300 0.114 0.000 1.099 120 R HN 0.584 nan 8.270 nan 0.000 0.459 121 I N 3.165 123.723 120.570 -0.020 0.000 2.466 121 I HA 0.394 4.564 4.170 -0.000 0.000 0.289 121 I C -0.117 175.904 176.117 -0.159 0.000 1.026 121 I CA -0.626 60.629 61.300 -0.075 0.000 1.078 121 I CB 1.965 39.934 38.000 -0.050 0.000 1.249 121 I HN 0.221 nan 8.210 nan 0.000 0.429 122 M N 8.109 127.562 119.600 -0.245 0.000 2.457 122 M HA 0.613 5.093 4.480 -0.000 0.000 0.300 122 M C -1.677 174.485 176.300 -0.229 0.000 1.141 122 M CA -0.609 54.468 55.300 -0.372 0.000 0.901 122 M CB 2.514 34.601 32.600 -0.854 0.000 1.687 122 M HN 0.565 nan 8.290 nan 0.000 0.449 123 I N 1.715 122.217 120.570 -0.114 0.000 2.569 123 I HA 0.670 4.840 4.170 -0.000 0.000 0.296 123 I C -0.616 175.539 176.117 0.063 0.000 1.028 123 I CA -0.653 60.626 61.300 -0.035 0.000 1.082 123 I CB 2.133 40.127 38.000 -0.009 0.000 1.264 123 I HN 0.918 nan 8.210 nan 0.000 0.429 124 H N 2.638 121.683 119.070 -0.041 0.000 3.161 124 H HA 0.595 5.151 4.556 -0.000 0.000 0.285 124 H C -1.553 173.752 175.328 -0.039 0.000 1.588 124 H CA -1.122 54.907 56.048 -0.032 0.000 1.218 124 H CB 1.314 31.057 29.762 -0.032 0.000 1.841 124 H HN 0.741 nan 8.280 nan 0.000 0.623 125 Q N 0.585 120.214 119.800 -0.286 0.000 2.297 125 Q HA 0.521 4.861 4.340 -0.000 0.000 0.268 125 Q C -2.820 172.723 176.000 -0.761 0.000 1.045 125 Q CA -2.317 53.277 55.803 -0.348 0.000 0.861 125 Q CB 2.484 31.106 28.738 -0.194 0.000 1.344 125 Q HN 0.373 nan 8.270 nan 0.000 0.452 126 P HA 0.008 nan 4.420 nan 0.000 0.267 126 P C -0.966 176.164 177.300 -0.284 0.000 1.200 126 P CA 0.161 63.072 63.100 -0.314 0.000 0.772 126 P CB 0.656 32.261 31.700 -0.160 0.000 0.855 127 L N 1.510 122.625 121.223 -0.181 0.000 2.330 127 L HA 0.875 5.215 4.340 -0.000 0.000 0.271 127 L C 1.015 177.854 176.870 -0.052 0.000 1.013 127 L CA -0.154 54.627 54.840 -0.098 0.000 0.816 127 L CB 2.072 44.114 42.059 -0.029 0.000 1.287 127 L HN 0.631 nan 8.230 nan 0.000 0.435 128 G N -0.202 108.575 108.800 -0.038 0.000 2.561 128 G HA2 0.663 4.623 3.960 -0.000 0.000 0.310 128 G HA3 0.663 4.623 3.960 -0.000 0.000 0.310 128 G C -1.627 173.262 174.900 -0.019 0.000 1.292 128 G CA -0.062 45.023 45.100 -0.026 0.000 0.811 128 G HN 0.842 nan 8.290 nan 0.000 0.482 129 G N -1.622 107.168 108.800 -0.016 0.000 2.733 129 G HA2 0.863 4.823 3.960 -0.000 0.000 0.297 129 G HA3 0.863 4.823 3.960 -0.000 0.000 0.297 129 G C -1.147 173.745 174.900 -0.012 0.000 1.422 129 G CA 0.471 45.563 45.100 -0.012 0.000 0.942 129 G HN 1.815 nan 8.290 nan 0.000 0.510 130 A N 0.507 123.321 122.820 -0.011 0.000 2.455 130 A HA 0.855 5.175 4.320 -0.000 0.000 0.300 130 A C -1.007 176.573 177.584 -0.008 0.000 1.040 130 A CA -0.620 51.411 52.037 -0.010 0.000 0.697 130 A CB 2.437 21.430 19.000 -0.012 0.000 1.265 130 A HN 0.902 nan 8.150 nan 0.000 0.407 131 Q N 0.831 120.627 119.800 -0.007 0.000 2.345 131 Q HA 0.703 5.043 4.340 -0.000 0.000 0.275 131 Q C -0.149 175.848 176.000 -0.005 0.000 1.063 131 Q CA 0.610 56.410 55.803 -0.006 0.000 0.819 131 Q CB 1.984 30.719 28.738 -0.005 0.000 1.356 131 Q HN 2.501 nan 8.270 nan 0.000 0.418 132 G N 1.910 110.707 108.800 -0.005 0.000 2.270 132 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.268 132 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.268 132 G C -1.304 173.593 174.900 -0.005 0.000 1.312 132 G CA -0.776 44.321 45.100 -0.005 0.000 1.050 132 G HN 0.630 nan 8.290 nan 0.000 0.474 133 Q N 0.071 119.868 119.800 -0.005 0.000 2.394 133 Q HA 0.479 4.819 4.340 -0.000 0.000 0.248 133 Q C 1.789 177.786 176.000 -0.005 0.000 0.992 133 Q CA 0.164 55.965 55.803 -0.004 0.000 0.888 133 Q CB 1.316 30.052 28.738 -0.004 0.000 1.257 133 Q HN 1.130 nan 8.270 nan 0.000 0.462 134 A N 1.637 124.454 122.820 -0.005 0.000 1.903 134 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 134 A C 2.113 179.693 177.584 -0.006 0.000 1.191 134 A CA 2.482 54.516 52.037 -0.005 0.000 0.638 134 A CB -0.984 18.013 19.000 -0.005 0.000 0.823 134 A HN 0.855 nan 8.150 nan 0.000 0.451 135 S N -0.829 114.867 115.700 -0.005 0.000 2.507 135 S HA -0.123 4.347 4.470 -0.000 0.000 0.235 135 S C 1.194 175.790 174.600 -0.006 0.000 0.988 135 S CA 1.323 59.520 58.200 -0.006 0.000 0.944 135 S CB -0.329 62.868 63.200 -0.005 0.000 0.762 135 S HN 0.562 nan 8.310 nan 0.000 0.526 136 D N 1.404 121.800 120.400 -0.006 0.000 2.216 136 D HA 0.210 4.850 4.640 -0.000 0.000 0.208 136 D C 1.858 178.153 176.300 -0.008 0.000 0.960 136 D CA 0.652 54.647 54.000 -0.007 0.000 0.861 136 D CB -0.152 40.645 40.800 -0.006 0.000 0.985 136 D HN 0.435 nan 8.370 nan 0.000 0.493 137 I N 1.321 121.886 120.570 -0.008 0.000 2.394 137 I HA -0.204 3.966 4.170 -0.000 0.000 0.251 137 I C 2.467 178.577 176.117 -0.011 0.000 1.136 137 I CA 0.962 62.256 61.300 -0.009 0.000 1.425 137 I CB -0.056 37.939 38.000 -0.009 0.000 1.079 137 I HN -0.024 nan 8.210 nan 0.000 0.425 138 E N 1.581 121.775 120.200 -0.010 0.000 2.047 138 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 138 E C 2.326 178.919 176.600 -0.011 0.000 0.987 138 E CA 1.271 57.664 56.400 -0.010 0.000 0.799 138 E CB -0.003 29.692 29.700 -0.009 0.000 0.752 138 E HN 0.435 nan 8.360 nan 0.000 0.449 139 I N 0.857 121.421 120.570 -0.010 0.000 2.208 139 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 139 I C 2.367 178.476 176.117 -0.013 0.000 1.097 139 I CA 1.043 62.336 61.300 -0.011 0.000 1.363 139 I CB -0.187 37.807 38.000 -0.010 0.000 1.051 139 I HN 0.227 nan 8.210 nan 0.000 0.413 140 I N -0.406 120.156 120.570 -0.013 0.000 2.286 140 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 140 I C 2.753 178.859 176.117 -0.019 0.000 1.104 140 I CA 1.172 62.462 61.300 -0.016 0.000 1.397 140 I CB -0.280 37.711 38.000 -0.015 0.000 1.072 140 I HN 0.206 nan 8.210 nan 0.000 0.417 141 S N 1.147 116.837 115.700 -0.018 0.000 2.368 141 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 141 S C 1.870 176.457 174.600 -0.022 0.000 1.030 141 S CA 1.726 59.913 58.200 -0.020 0.000 0.999 141 S CB -0.253 62.937 63.200 -0.018 0.000 0.844 141 S HN 0.401 nan 8.310 nan 0.000 0.459 142 N N 1.267 119.956 118.700 -0.018 0.000 2.142 142 N HA -0.089 4.651 4.740 -0.000 0.000 0.186 142 N C 1.754 177.251 175.510 -0.020 0.000 1.023 142 N CA 1.412 54.451 53.050 -0.018 0.000 0.852 142 N CB -0.758 37.721 38.487 -0.014 0.000 0.998 142 N HN 0.509 nan 8.380 nan 0.000 0.424 143 E N 1.314 121.502 120.200 -0.020 0.000 2.118 143 E HA -0.063 4.287 4.350 -0.000 0.000 0.195 143 E C 1.853 178.436 176.600 -0.029 0.000 0.992 143 E CA 0.694 57.081 56.400 -0.022 0.000 0.804 143 E CB -0.409 29.279 29.700 -0.020 0.000 0.741 143 E HN 0.427 nan 8.360 nan 0.000 0.458 144 I N -0.402 120.148 120.570 -0.033 0.000 2.546 144 I HA -0.144 4.026 4.170 -0.000 0.000 0.255 144 I C 1.748 177.835 176.117 -0.049 0.000 1.163 144 I CA 0.533 61.807 61.300 -0.044 0.000 1.457 144 I CB 0.113 38.085 38.000 -0.046 0.000 1.092 144 I HN 0.169 nan 8.210 nan 0.000 0.434 145 L N 0.235 121.434 121.223 -0.039 0.000 2.072 145 L HA -0.146 4.194 4.340 -0.000 0.000 0.205 145 L C 2.698 179.547 176.870 -0.035 0.000 1.079 145 L CA 0.947 55.764 54.840 -0.038 0.000 0.752 145 L CB -0.605 41.436 42.059 -0.030 0.000 0.906 145 L HN 0.192 nan 8.230 nan 0.000 0.436 146 R N 0.643 121.126 120.500 -0.029 0.000 2.091 146 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 146 R C 2.260 178.543 176.300 -0.029 0.000 1.136 146 R CA 1.453 57.539 56.100 -0.023 0.000 0.959 146 R CB -0.200 30.089 30.300 -0.017 0.000 0.856 146 R HN 0.321 nan 8.270 nan 0.000 0.437 147 L N 0.552 121.750 121.223 -0.041 0.000 2.217 147 L HA -0.119 4.221 4.340 -0.000 0.000 0.211 147 L C 2.619 179.443 176.870 -0.077 0.000 1.107 147 L CA 1.159 55.964 54.840 -0.059 0.000 0.783 147 L CB -0.320 41.697 42.059 -0.069 0.000 0.919 147 L HN 0.250 nan 8.230 nan 0.000 0.442 148 K N 0.376 120.735 120.400 -0.069 0.000 2.025 148 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 148 K C 2.057 178.628 176.600 -0.049 0.000 1.049 148 K CA 1.376 57.619 56.287 -0.073 0.000 0.933 148 K CB -0.256 32.202 32.500 -0.070 0.000 0.714 148 K HN 0.239 nan 8.250 nan 0.000 0.438 149 G N 1.758 110.538 108.800 -0.033 0.000 2.404 149 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.215 149 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.215 149 G C 1.431 176.328 174.900 -0.003 0.000 1.174 149 G CA 0.850 45.940 45.100 -0.016 0.000 0.780 149 G HN 0.324 nan 8.290 nan 0.000 0.537 150 L N 0.521 121.741 121.223 -0.005 0.000 2.013 150 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 150 L C 2.757 179.647 176.870 0.034 0.000 1.073 150 L CA 2.065 56.915 54.840 0.018 0.000 0.753 150 L CB -0.345 41.721 42.059 0.011 0.000 0.890 150 L HN 0.261 nan 8.230 nan 0.000 0.432 151 M N -1.217 118.367 119.600 -0.026 0.000 2.349 151 M HA -0.105 4.375 4.480 -0.000 0.000 0.266 151 M C 1.957 178.300 176.300 0.072 0.000 1.076 151 M CA 1.332 56.612 55.300 -0.033 0.000 1.126 151 M CB -0.544 31.873 32.600 -0.305 0.000 1.392 151 M HN 0.421 nan 8.290 nan 0.000 0.440 152 N N 0.284 119.001 118.700 0.028 0.000 2.244 152 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 152 N C 1.890 177.431 175.510 0.051 0.000 1.016 152 N CA 1.546 54.618 53.050 0.037 0.000 0.866 152 N CB 0.049 38.539 38.487 0.005 0.000 0.980 152 N HN 0.345 nan 8.380 nan 0.000 0.430 153 S N 1.048 116.779 115.700 0.052 0.000 2.357 153 S HA -0.023 4.447 4.470 -0.000 0.000 0.221 153 S C 1.931 176.569 174.600 0.065 0.000 1.031 153 S CA 0.502 58.731 58.200 0.048 0.000 0.982 153 S CB -0.590 62.636 63.200 0.045 0.000 0.853 153 S HN 0.216 nan 8.310 nan 0.000 0.458 154 I N 1.012 121.647 120.570 0.109 0.000 2.335 154 I HA -0.135 4.035 4.170 -0.000 0.000 0.251 154 I C 2.335 178.471 176.117 0.031 0.000 1.129 154 I CA 0.750 62.108 61.300 0.097 0.000 1.402 154 I CB -0.421 37.689 38.000 0.184 0.000 1.069 154 I HN 0.270 nan 8.210 nan 0.000 0.424 155 L N 0.848 122.126 121.223 0.091 0.000 2.027 155 L HA -0.129 4.211 4.340 -0.000 0.000 0.206 155 L C 2.754 179.641 176.870 0.028 0.000 1.074 155 L CA 2.096 56.971 54.840 0.059 0.000 0.745 155 L CB -1.341 40.792 42.059 0.124 0.000 0.898 155 L HN 0.204 nan 8.230 nan 0.000 0.433 156 A N -1.089 121.748 122.820 0.029 0.000 1.892 156 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 156 A C 2.127 179.701 177.584 -0.016 0.000 1.188 156 A CA 1.951 53.987 52.037 -0.001 0.000 0.631 156 A CB -0.495 18.505 19.000 0.000 0.000 0.822 156 A HN 0.589 nan 8.150 nan 0.000 0.447 157 Q N -0.706 119.089 119.800 -0.008 0.000 1.889 157 Q HA -0.210 4.130 4.340 -0.000 0.000 0.211 157 Q C 1.959 177.939 176.000 -0.034 0.000 0.988 157 Q CA 1.408 57.202 55.803 -0.015 0.000 0.861 157 Q CB -0.460 28.277 28.738 -0.001 0.000 0.922 157 Q HN 0.656 nan 8.270 nan 0.000 0.425 158 N N 0.647 119.317 118.700 -0.051 0.000 2.182 158 N HA -0.241 4.499 4.740 -0.000 0.000 0.200 158 N C 1.800 177.276 175.510 -0.056 0.000 0.989 158 N CA 2.250 55.254 53.050 -0.077 0.000 0.907 158 N CB -0.491 37.913 38.487 -0.137 0.000 1.048 158 N HN 0.382 nan 8.380 nan 0.000 0.494 159 S N -3.259 112.418 115.700 -0.038 0.000 2.486 159 S HA 0.362 4.832 4.470 -0.000 0.000 0.220 159 S C 1.641 176.197 174.600 -0.074 0.000 1.011 159 S CA 0.629 58.808 58.200 -0.035 0.000 0.921 159 S CB 0.631 63.833 63.200 0.004 0.000 0.785 159 S HN 0.555 nan 8.310 nan 0.000 0.517 160 G N 0.718 109.476 108.800 -0.070 0.000 2.234 160 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.235 160 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.235 160 G C 0.127 174.967 174.900 -0.099 0.000 0.997 160 G CA 0.037 45.092 45.100 -0.075 0.000 0.623 160 G HN 0.499 nan 8.290 nan 0.000 0.514 161 Q N 1.125 120.840 119.800 -0.143 0.000 2.535 161 Q HA 0.484 4.824 4.340 -0.000 0.000 0.228 161 Q C 0.929 176.872 176.000 -0.094 0.000 1.062 161 Q CA 0.758 56.460 55.803 -0.170 0.000 0.967 161 Q CB 0.917 29.493 28.738 -0.269 0.000 1.273 161 Q HN 0.874 nan 8.270 nan 0.000 0.554 162 S N -0.635 115.016 115.700 -0.082 0.000 2.654 162 S HA 0.311 4.781 4.470 -0.000 0.000 0.283 162 S C 1.286 175.864 174.600 -0.037 0.000 1.180 162 S CA -0.866 57.304 58.200 -0.049 0.000 1.021 162 S CB 0.802 63.976 63.200 -0.043 0.000 1.018 162 S HN 0.632 nan 8.310 nan 0.000 0.532 163 L N 0.661 121.870 121.223 -0.023 0.000 1.997 163 L HA -0.217 4.123 4.340 -0.000 0.000 0.216 163 L C 2.606 179.464 176.870 -0.020 0.000 1.074 163 L CA 2.059 56.890 54.840 -0.014 0.000 0.763 163 L CB -0.731 41.323 42.059 -0.009 0.000 0.890 163 L HN 0.767 nan 8.230 nan 0.000 0.434 164 E N -0.530 119.657 120.200 -0.023 0.000 2.033 164 E HA -0.313 4.037 4.350 -0.000 0.000 0.199 164 E C 1.928 178.509 176.600 -0.032 0.000 1.011 164 E CA 1.501 57.887 56.400 -0.024 0.000 0.815 164 E CB -0.344 29.343 29.700 -0.021 0.000 0.755 164 E HN 0.345 nan 8.360 nan 0.000 0.451 165 Q N 0.024 119.801 119.800 -0.039 0.000 2.096 165 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 165 Q C 1.972 177.942 176.000 -0.050 0.000 0.982 165 Q CA 1.225 56.999 55.803 -0.047 0.000 0.850 165 Q CB -0.236 28.462 28.738 -0.067 0.000 0.901 165 Q HN 0.236 nan 8.270 nan 0.000 0.422 166 I N 0.306 120.856 120.570 -0.033 0.000 2.208 166 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 166 I C 2.121 178.212 176.117 -0.045 0.000 1.097 166 I CA 1.501 62.796 61.300 -0.009 0.000 1.363 166 I CB -1.665 36.344 38.000 0.014 0.000 1.051 166 I HN 0.337 nan 8.210 nan 0.000 0.413 167 A N 0.995 123.791 122.820 -0.040 0.000 1.858 167 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 167 A C 2.338 179.885 177.584 -0.063 0.000 1.190 167 A CA 1.777 53.788 52.037 -0.043 0.000 0.617 167 A CB -0.584 18.398 19.000 -0.031 0.000 0.827 167 A HN 0.365 nan 8.150 nan 0.000 0.443 168 K N -0.293 120.069 120.400 -0.064 0.000 2.103 168 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 168 K C 1.359 177.883 176.600 -0.128 0.000 1.048 168 K CA 1.532 57.779 56.287 -0.067 0.000 0.930 168 K CB -0.214 32.259 32.500 -0.045 0.000 0.716 168 K HN 0.435 nan 8.250 nan 0.000 0.444 169 D N -0.119 120.129 120.400 -0.252 0.000 2.277 169 D HA -0.065 4.575 4.640 -0.000 0.000 0.208 169 D C 1.692 177.708 176.300 -0.473 0.000 0.962 169 D CA 1.376 55.001 54.000 -0.624 0.000 0.865 169 D CB 0.164 40.304 40.800 -1.099 0.000 0.939 169 D HN 0.360 nan 8.370 nan 0.000 0.510 170 T N -2.184 112.240 114.554 -0.217 0.000 3.086 170 T HA -0.040 4.310 4.350 -0.000 0.000 0.250 170 T C 1.372 176.056 174.700 -0.026 0.000 1.074 170 T CA -0.057 61.995 62.100 -0.081 0.000 0.988 170 T CB 0.456 69.303 68.868 -0.035 0.000 0.988 170 T HN -0.042 nan 8.240 nan 0.000 0.530 171 D N 1.563 121.942 120.400 -0.036 0.000 2.158 171 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 171 D C 0.804 177.115 176.300 0.018 0.000 0.995 171 D CA 0.856 54.847 54.000 -0.014 0.000 0.846 171 D CB 0.304 41.098 40.800 -0.009 0.000 0.941 171 D HN 0.438 nan 8.370 nan 0.000 0.456 172 R N 0.181 120.717 120.500 0.061 0.000 2.912 172 R HA 0.229 4.569 4.340 -0.000 0.000 0.262 172 R C -0.983 175.415 176.300 0.164 0.000 1.057 172 R CA -0.858 55.305 56.100 0.104 0.000 0.981 172 R CB 1.066 31.435 30.300 0.115 0.000 1.201 172 R HN -0.055 nan 8.270 nan 0.000 0.484 173 D N 1.339 121.853 120.400 0.190 0.000 2.487 173 D HA -0.029 4.611 4.640 -0.000 0.000 0.243 173 D C -0.749 175.716 176.300 0.276 0.000 1.154 173 D CA 0.766 54.883 54.000 0.194 0.000 0.876 173 D CB 0.182 41.116 40.800 0.223 0.000 1.161 173 D HN 0.172 nan 8.370 nan 0.000 0.478 174 F N 3.605 123.533 119.950 -0.038 0.000 2.291 174 F HA 0.213 4.740 4.527 -0.000 0.000 0.368 174 F C -0.796 174.943 175.800 -0.102 0.000 1.085 174 F CA -0.897 57.078 58.000 -0.040 0.000 1.165 174 F CB -0.110 38.824 39.000 -0.110 0.000 1.429 174 F HN 0.190 nan 8.300 nan 0.000 0.503 175 Y N 6.112 126.309 120.300 -0.171 0.000 2.359 175 Y HA 0.424 4.974 4.550 -0.000 0.000 0.334 175 Y C 0.490 176.220 175.900 -0.283 0.000 1.058 175 Y CA -0.135 57.863 58.100 -0.170 0.000 1.244 175 Y CB 0.802 39.195 38.460 -0.111 0.000 1.187 175 Y HN 0.523 nan 8.280 nan 0.000 0.510 176 M N 0.792 120.341 119.600 -0.085 0.000 2.575 176 M HA 0.671 5.151 4.480 -0.000 0.000 0.284 176 M C -0.688 175.588 176.300 -0.040 0.000 1.253 176 M CA -1.051 54.176 55.300 -0.121 0.000 0.861 176 M CB 2.071 34.548 32.600 -0.204 0.000 1.733 176 M HN 0.455 nan 8.290 nan 0.000 0.462 177 S N 1.204 116.886 115.700 -0.031 0.000 2.634 177 S HA 0.642 5.112 4.470 -0.000 0.000 0.261 177 S C 1.035 175.631 174.600 -0.006 0.000 1.271 177 S CA -0.131 58.065 58.200 -0.008 0.000 0.985 177 S CB 1.141 64.335 63.200 -0.010 0.000 0.968 177 S HN 0.951 nan 8.310 nan 0.000 0.568 178 A N 1.133 123.951 122.820 -0.005 0.000 1.858 178 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 178 A C 2.149 179.739 177.584 0.009 0.000 1.190 178 A CA 1.750 53.789 52.037 0.003 0.000 0.617 178 A CB -1.113 17.883 19.000 -0.005 0.000 0.827 178 A HN 0.950 nan 8.150 nan 0.000 0.443 179 K N -0.218 120.179 120.400 -0.004 0.000 2.113 179 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 179 K C 1.853 178.469 176.600 0.027 0.000 1.047 179 K CA 1.924 58.215 56.287 0.007 0.000 0.928 179 K CB -0.170 32.326 32.500 -0.008 0.000 0.716 179 K HN 0.654 nan 8.250 nan 0.000 0.446 180 E N -0.563 119.651 120.200 0.022 0.000 2.107 180 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 180 E C 1.866 178.516 176.600 0.083 0.000 0.982 180 E CA 0.752 57.177 56.400 0.043 0.000 0.809 180 E CB 0.013 29.714 29.700 0.002 0.000 0.756 180 E HN 0.424 nan 8.360 nan 0.000 0.459 181 A N 1.592 124.444 122.820 0.053 0.000 1.969 181 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 181 A C 2.022 179.673 177.584 0.112 0.000 1.169 181 A CA 1.193 53.276 52.037 0.077 0.000 0.635 181 A CB -0.270 18.746 19.000 0.027 0.000 0.810 181 A HN 0.023 nan 8.150 nan 0.000 0.445 182 K N 0.059 120.504 120.400 0.076 0.000 2.026 182 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 182 K C 1.801 178.446 176.600 0.075 0.000 1.048 182 K CA 1.735 58.060 56.287 0.064 0.000 0.929 182 K CB -0.198 32.332 32.500 0.050 0.000 0.713 182 K HN 0.638 nan 8.250 nan 0.000 0.439 183 E N -0.794 119.460 120.200 0.091 0.000 2.150 183 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 183 E C 1.841 178.512 176.600 0.119 0.000 0.985 183 E CA 0.876 57.329 56.400 0.088 0.000 0.814 183 E CB -0.139 29.613 29.700 0.088 0.000 0.752 183 E HN 0.388 nan 8.360 nan 0.000 0.466 184 Y N 0.583 120.905 120.300 0.037 0.000 2.373 184 Y HA -0.032 4.518 4.550 -0.000 0.000 0.293 184 Y C 1.538 177.451 175.900 0.021 0.000 1.129 184 Y CA 1.512 59.642 58.100 0.050 0.000 1.226 184 Y CB 0.451 38.963 38.460 0.088 0.000 1.000 184 Y HN 0.140 nan 8.280 nan 0.000 0.549 185 G N -0.726 108.152 108.800 0.130 0.000 2.138 185 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.193 185 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.193 185 G C 0.713 175.647 174.900 0.056 0.000 0.998 185 G CA 0.308 45.435 45.100 0.044 0.000 0.668 185 G HN 0.381 nan 8.290 nan 0.000 0.516 186 L N -0.031 121.254 121.223 0.103 0.000 2.307 186 L HA 0.407 4.747 4.340 -0.000 0.000 0.211 186 L C 1.708 178.562 176.870 -0.026 0.000 1.099 186 L CA 1.052 55.917 54.840 0.043 0.000 0.816 186 L CB -0.200 41.898 42.059 0.065 0.000 0.952 186 L HN 0.583 nan 8.230 nan 0.000 0.455 187 I N -5.325 115.235 120.570 -0.015 0.000 3.206 187 I HA 0.398 4.568 4.170 -0.000 0.000 0.313 187 I C -0.208 175.877 176.117 -0.053 0.000 1.103 187 I CA -0.811 60.453 61.300 -0.060 0.000 0.985 187 I CB 1.737 39.724 38.000 -0.021 0.000 1.240 187 I HN -0.215 nan 8.210 nan 0.000 0.464 188 D N 0.347 120.690 120.400 -0.095 0.000 2.463 188 D HA 0.152 4.792 4.640 -0.000 0.000 0.237 188 D C 0.108 176.444 176.300 0.059 0.000 1.013 188 D CA 0.842 54.814 54.000 -0.047 0.000 0.910 188 D CB 0.986 41.713 40.800 -0.122 0.000 1.080 188 D HN 0.449 nan 8.370 nan 0.000 0.498 189 K N 0.664 121.164 120.400 0.167 0.000 2.527 189 K HA 0.377 4.697 4.320 -0.000 0.000 0.260 189 K C -1.659 175.101 176.600 0.266 0.000 0.937 189 K CA -0.519 55.916 56.287 0.247 0.000 0.826 189 K CB 3.042 35.749 32.500 0.345 0.000 1.359 189 K HN -0.323 nan 8.250 nan 0.000 0.434 190 V N 5.324 125.317 119.914 0.132 0.000 2.304 190 V HA 0.215 4.335 4.120 -0.000 0.000 0.269 190 V C 0.347 176.461 176.094 0.032 0.000 1.036 190 V CA -0.615 61.735 62.300 0.083 0.000 0.840 190 V CB 0.720 32.562 31.823 0.031 0.000 1.036 190 V HN 0.638 nan 8.190 nan 0.000 0.466 191 L N 6.759 127.987 121.223 0.007 0.000 2.450 191 L HA 0.114 4.454 4.340 -0.000 0.000 0.256 191 L C 1.132 177.980 176.870 -0.037 0.000 1.374 191 L CA 0.251 55.042 54.840 -0.083 0.000 1.210 191 L CB -0.740 41.212 42.059 -0.179 0.000 1.394 191 L HN 0.763 nan 8.230 nan 0.000 0.438 192 Q N 0.000 119.783 119.800 -0.028 0.000 2.315 192 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 192 Q CA 0.000 55.792 55.803 -0.019 0.000 1.022 192 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481