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 1vsp_1_E DATA FIRST_RESID 3 DATA SEQUENCE LDLALKRKYY EEVRPELIRR FGYQNVWEVP RLEKVVINQG LGEAKEDARI DATA SEQUENCE LEKAAQELAL ITGQKPAVTR AKKSISNFKL RKGMPIGLRV TLRRDRMWIF DATA SEQUENCE LEKLLNVALP RIRDFRGLNP NSFDGRGNYN LGLREQLIFP EITYDMVDAL DATA SEQUENCE RGMDIAVVTT AETDEEARAL LELLGFPFRK 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.871 176.870 0.001 0.000 1.165 3 L CA 0.000 54.950 54.840 0.183 0.000 0.813 3 L CB 0.000 42.368 42.059 0.515 0.000 0.961 4 D N -1.638 118.802 120.400 0.067 0.000 2.490 4 D HA 0.311 4.951 4.640 -0.000 0.000 0.246 4 D C 0.361 176.708 176.300 0.080 0.000 1.196 4 D CA 0.228 54.222 54.000 -0.010 0.000 0.812 4 D CB 0.749 41.546 40.800 -0.005 0.000 1.191 4 D HN 0.129 nan 8.370 nan 0.000 0.531 5 L N 0.905 122.269 121.223 0.235 0.000 2.826 5 L HA 0.642 4.982 4.340 -0.000 0.000 0.160 5 L C 1.989 179.145 176.870 0.476 0.000 1.810 5 L CA 0.374 55.376 54.840 0.270 0.000 2.452 5 L CB -1.151 41.029 42.059 0.201 0.000 2.919 5 L HN 0.164 nan 8.230 nan 0.000 0.622 6 A N 0.027 123.066 122.820 0.365 0.000 5.468 6 A HA -0.368 3.952 4.320 -0.000 0.000 0.338 6 A C 1.476 179.352 177.584 0.485 0.000 1.722 6 A CA 2.063 54.302 52.037 0.337 0.000 0.740 6 A CB -1.890 17.143 19.000 0.056 0.000 1.424 6 A HN 0.757 nan 8.150 nan 0.000 0.408 7 L N -0.550 121.104 121.223 0.719 0.000 2.034 7 L HA -0.234 4.106 4.340 -0.000 0.000 0.217 7 L C 2.318 179.535 176.870 0.578 0.000 1.077 7 L CA 3.411 58.645 54.840 0.657 0.000 0.769 7 L CB -0.559 42.005 42.059 0.843 0.000 0.890 7 L HN 0.737 nan 8.230 nan 0.000 0.435 8 K N 0.981 121.641 120.400 0.434 0.000 1.975 8 K HA -0.219 4.101 4.320 -0.000 0.000 0.225 8 K C 1.651 178.439 176.600 0.313 0.000 1.050 8 K CA 2.222 58.615 56.287 0.176 0.000 0.992 8 K CB -0.556 31.829 32.500 -0.193 0.000 0.738 8 K HN 0.620 nan 8.250 nan 0.000 0.446 9 R N 0.686 121.301 120.500 0.192 0.000 4.160 9 R HA 0.034 4.374 4.340 -0.000 0.000 0.216 9 R C 1.062 177.475 176.300 0.189 0.000 2.009 9 R CA 0.345 56.545 56.100 0.167 0.000 1.664 9 R CB 0.323 30.684 30.300 0.101 0.000 1.216 9 R HN -0.013 nan 8.270 nan 0.000 0.648 10 K N 0.320 120.878 120.400 0.263 0.000 2.720 10 K HA -0.039 4.281 4.320 -0.000 0.000 0.231 10 K C 1.275 177.985 176.600 0.184 0.000 1.638 10 K CA 0.182 56.590 56.287 0.202 0.000 0.935 10 K CB -0.954 31.677 32.500 0.219 0.000 1.982 10 K HN 0.138 nan 8.250 nan 0.000 0.400 11 Y N 1.808 122.169 120.300 0.103 0.000 2.014 11 Y HA -0.224 4.326 4.550 -0.000 0.000 0.272 11 Y C 0.401 176.230 175.900 -0.117 0.000 1.164 11 Y CA 1.984 60.019 58.100 -0.108 0.000 1.114 11 Y CB -0.560 37.683 38.460 -0.361 0.000 0.961 11 Y HN 0.153 nan 8.280 nan 0.000 0.489 12 Y N 1.532 121.881 120.300 0.083 0.000 2.632 12 Y HA 0.288 4.838 4.550 -0.000 0.000 0.336 12 Y C 1.094 176.977 175.900 -0.029 0.000 1.237 12 Y CA 0.129 58.210 58.100 -0.031 0.000 1.595 12 Y CB -0.003 38.526 38.460 0.114 0.000 1.508 12 Y HN 0.313 nan 8.280 nan 0.000 0.480 13 E N 0.576 120.797 120.200 0.036 0.000 1.143 13 E HA -0.113 4.237 4.350 -0.000 0.000 0.207 13 E C 0.499 177.086 176.600 -0.021 0.000 1.025 13 E CA 0.435 56.852 56.400 0.028 0.000 0.914 13 E CB 0.094 29.833 29.700 0.065 0.000 4.858 13 E HN 0.599 nan 8.360 nan 0.000 0.607 14 E N -0.243 119.924 120.200 -0.056 0.000 2.550 14 E HA 0.172 4.522 4.350 -0.000 0.000 0.206 14 E C 1.483 178.007 176.600 -0.127 0.000 0.845 14 E CA 0.767 57.127 56.400 -0.067 0.000 1.461 14 E CB 0.745 30.432 29.700 -0.022 0.000 1.452 14 E HN 0.021 nan 8.360 nan 0.000 0.780 15 V N 2.426 122.212 119.914 -0.213 0.000 3.510 15 V HA -0.016 4.104 4.120 -0.000 0.000 0.270 15 V C 2.244 178.078 176.094 -0.432 0.000 1.201 15 V CA 1.042 63.170 62.300 -0.288 0.000 1.166 15 V CB -0.508 31.150 31.823 -0.275 0.000 0.825 15 V HN 0.109 nan 8.190 nan 0.000 0.484 16 R N 1.613 121.881 120.500 -0.388 0.000 2.051 16 R HA -0.009 4.331 4.340 -0.000 0.000 0.225 16 R C -0.412 175.781 176.300 -0.178 0.000 1.155 16 R CA 1.296 57.203 56.100 -0.321 0.000 0.945 16 R CB -0.986 29.171 30.300 -0.239 0.000 0.840 16 R HN 0.439 nan 8.270 nan 0.000 0.432 17 P HA -0.061 nan 4.420 nan 0.000 0.239 17 P C 0.239 177.520 177.300 -0.033 0.000 1.184 17 P CA 0.879 63.943 63.100 -0.059 0.000 0.760 17 P CB 0.257 31.931 31.700 -0.043 0.000 0.884 18 E N 0.825 120.996 120.200 -0.049 0.000 2.047 18 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 18 E C 2.052 178.697 176.600 0.076 0.000 0.987 18 E CA 1.105 57.506 56.400 0.002 0.000 0.799 18 E CB -0.953 28.737 29.700 -0.017 0.000 0.752 18 E HN 0.204 nan 8.360 nan 0.000 0.449 19 L N -0.110 121.141 121.223 0.046 0.000 2.072 19 L HA -0.068 4.272 4.340 -0.000 0.000 0.205 19 L C 2.423 179.387 176.870 0.157 0.000 1.079 19 L CA 0.669 55.618 54.840 0.182 0.000 0.752 19 L CB -0.680 41.281 42.059 -0.163 0.000 0.906 19 L HN 0.128 nan 8.230 nan 0.000 0.436 20 I N 0.395 120.986 120.570 0.034 0.000 2.253 20 I HA -0.441 3.729 4.170 -0.000 0.000 0.234 20 I C 2.920 179.058 176.117 0.036 0.000 0.978 20 I CA 2.270 63.579 61.300 0.016 0.000 1.271 20 I CB -0.203 37.793 38.000 -0.006 0.000 0.978 20 I HN 0.338 nan 8.210 nan 0.000 0.394 21 R N -0.084 120.443 120.500 0.044 0.000 2.194 21 R HA 0.034 4.374 4.340 -0.000 0.000 0.194 21 R C 2.162 178.501 176.300 0.065 0.000 0.985 21 R CA 0.453 56.575 56.100 0.038 0.000 1.104 21 R CB -0.476 29.837 30.300 0.022 0.000 1.092 21 R HN -0.034 nan 8.270 nan 0.000 0.555 22 R N -0.374 120.177 120.500 0.086 0.000 2.134 22 R HA -0.049 4.291 4.340 -0.000 0.000 0.248 22 R C -0.568 175.838 176.300 0.176 0.000 1.143 22 R CA 1.726 57.888 56.100 0.102 0.000 0.957 22 R CB -0.414 29.945 30.300 0.099 0.000 0.867 22 R HN 0.223 nan 8.270 nan 0.000 0.441 23 F N -1.810 118.107 119.950 -0.055 0.000 2.588 23 F HA 0.457 4.984 4.527 -0.000 0.000 0.318 23 F C -0.255 175.443 175.800 -0.170 0.000 1.155 23 F CA -1.458 56.395 58.000 -0.246 0.000 0.967 23 F CB 1.843 40.491 39.000 -0.586 0.000 1.236 23 F HN 0.030 nan 8.300 nan 0.000 0.455 24 G N 5.178 113.644 108.800 -0.557 0.000 3.161 24 G HA2 0.224 4.184 3.960 -0.000 0.000 0.293 24 G HA3 0.224 4.184 3.960 -0.000 0.000 0.293 24 G C 0.044 174.631 174.900 -0.521 0.000 0.893 24 G CA -0.149 44.733 45.100 -0.363 0.000 1.756 24 G HN 0.618 nan 8.290 nan 0.000 0.549 25 Y N 1.025 121.039 120.300 -0.476 0.000 2.079 25 Y HA 0.038 4.588 4.550 -0.000 0.000 0.267 25 Y C 2.247 177.991 175.900 -0.260 0.000 1.104 25 Y CA 1.546 59.436 58.100 -0.351 0.000 1.086 25 Y CB -0.505 37.859 38.460 -0.159 0.000 0.989 25 Y HN 0.476 nan 8.280 nan 0.000 0.477 26 Q N -2.730 117.067 119.800 -0.006 0.000 1.506 26 Q HA 0.164 4.504 4.340 -0.000 0.000 0.144 26 Q C -1.254 174.605 176.000 -0.235 0.000 0.496 26 Q CA 0.454 56.184 55.803 -0.122 0.000 0.833 26 Q CB -0.124 28.535 28.738 -0.131 0.000 0.873 26 Q HN 0.438 nan 8.270 nan 0.000 0.178 27 N N -1.533 116.894 118.700 -0.454 0.000 3.204 27 N HA 0.525 5.265 4.740 -0.000 0.000 0.285 27 N C 0.067 175.101 175.510 -0.793 0.000 1.536 27 N CA -0.019 52.622 53.050 -0.682 0.000 0.832 27 N CB 1.083 38.961 38.487 -1.015 0.000 1.645 27 N HN 0.033 nan 8.380 nan 0.000 0.586 28 V N 0.551 119.979 119.914 -0.809 0.000 2.232 28 V HA -0.209 3.911 4.120 -0.000 0.000 0.237 28 V C 1.798 177.622 176.094 -0.449 0.000 1.035 28 V CA 1.950 63.954 62.300 -0.494 0.000 0.988 28 V CB -0.763 30.941 31.823 -0.198 0.000 0.636 28 V HN 0.847 nan 8.190 nan 0.000 0.456 29 W N 1.099 122.405 121.300 0.009 0.000 2.296 29 W HA -0.225 4.435 4.660 -0.000 0.000 0.278 29 W C 1.304 177.828 176.519 0.008 0.000 1.196 29 W CA 1.338 58.689 57.345 0.011 0.000 1.165 29 W CB -0.801 28.665 29.460 0.010 0.000 1.135 29 W HN 0.430 nan 8.180 nan 0.000 0.564 30 E N 0.618 120.679 120.200 -0.232 0.000 3.582 30 E HA 0.450 4.800 4.350 -0.000 0.000 0.217 30 E C -1.223 175.276 176.600 -0.168 0.000 1.092 30 E CA -0.284 56.046 56.400 -0.116 0.000 1.365 30 E CB -0.012 29.619 29.700 -0.116 0.000 1.278 30 E HN -0.053 nan 8.360 nan 0.000 0.439 31 V N 1.197 121.033 119.914 -0.130 0.000 3.232 31 V HA 0.475 4.595 4.120 -0.000 0.000 0.303 31 V C -2.467 173.594 176.094 -0.055 0.000 1.311 31 V CA -2.391 59.841 62.300 -0.114 0.000 1.061 31 V CB 2.669 34.331 31.823 -0.268 0.000 1.085 31 V HN 0.229 nan 8.190 nan 0.000 0.447 32 P HA 0.190 nan 4.420 nan 0.000 0.252 32 P C 0.272 177.546 177.300 -0.042 0.000 1.694 32 P CA -0.058 63.037 63.100 -0.009 0.000 1.163 32 P CB 0.040 31.757 31.700 0.030 0.000 1.934 33 R N 1.967 122.430 120.500 -0.060 0.000 2.078 33 R HA 0.171 4.511 4.340 -0.000 0.000 0.224 33 R C 0.947 177.174 176.300 -0.123 0.000 1.149 33 R CA 1.267 57.291 56.100 -0.128 0.000 0.916 33 R CB -1.267 28.977 30.300 -0.093 0.000 0.821 33 R HN 0.371 nan 8.270 nan 0.000 0.434 34 L N -4.298 116.886 121.223 -0.064 0.000 2.866 34 L HA 0.384 4.724 4.340 -0.000 0.000 0.262 34 L C 0.122 176.986 176.870 -0.009 0.000 0.986 34 L CA -0.494 54.324 54.840 -0.036 0.000 0.925 34 L CB 1.733 43.768 42.059 -0.040 0.000 1.484 34 L HN 0.003 nan 8.230 nan 0.000 0.414 35 E N 0.294 120.497 120.200 0.005 0.000 2.110 35 E HA 0.421 4.771 4.350 -0.000 0.000 0.194 35 E C -0.219 176.392 176.600 0.018 0.000 0.944 35 E CA 0.316 56.725 56.400 0.015 0.000 0.899 35 E CB 0.610 30.323 29.700 0.021 0.000 0.907 35 E HN 0.663 nan 8.360 nan 0.000 0.473 36 K N -1.063 119.351 120.400 0.023 0.000 2.499 36 K HA 0.426 4.746 4.320 -0.000 0.000 0.284 36 K C -1.799 174.820 176.600 0.032 0.000 1.039 36 K CA -0.717 55.585 56.287 0.026 0.000 0.873 36 K CB 2.543 35.057 32.500 0.023 0.000 1.545 36 K HN -0.145 nan 8.250 nan 0.000 0.402 37 V N 1.919 121.851 119.914 0.031 0.000 2.398 37 V HA 0.333 4.453 4.120 -0.000 0.000 0.282 37 V C -1.013 175.096 176.094 0.026 0.000 1.014 37 V CA -0.852 61.469 62.300 0.035 0.000 0.838 37 V CB 1.367 33.216 31.823 0.042 0.000 1.018 37 V HN 0.376 nan 8.190 nan 0.000 0.432 38 V N 6.536 126.467 119.914 0.027 0.000 2.435 38 V HA 0.630 4.750 4.120 -0.000 0.000 0.290 38 V C -0.477 175.626 176.094 0.015 0.000 1.030 38 V CA -0.351 61.961 62.300 0.019 0.000 0.881 38 V CB 1.820 33.655 31.823 0.020 0.000 0.983 38 V HN 0.730 nan 8.190 nan 0.000 0.445 39 I N 6.171 126.745 120.570 0.007 0.000 2.571 39 I HA 0.527 4.697 4.170 -0.000 0.000 0.289 39 I C -0.383 175.732 176.117 -0.003 0.000 1.115 39 I CA -0.143 61.159 61.300 0.004 0.000 1.045 39 I CB 2.185 40.188 38.000 0.004 0.000 1.238 39 I HN 0.796 nan 8.210 nan 0.000 0.424 40 N N 4.615 123.312 118.700 -0.005 0.000 2.972 40 N HA 0.580 5.320 4.740 -0.000 0.000 0.262 40 N C -1.605 173.898 175.510 -0.011 0.000 1.478 40 N CA -0.738 52.306 53.050 -0.009 0.000 0.841 40 N CB 2.406 40.887 38.487 -0.009 0.000 1.512 40 N HN 0.444 nan 8.380 nan 0.000 0.548 41 Q N -0.797 118.995 119.800 -0.013 0.000 2.435 41 Q HA 0.603 4.943 4.340 -0.000 0.000 0.282 41 Q C -1.671 174.320 176.000 -0.015 0.000 1.020 41 Q CA -0.513 55.282 55.803 -0.014 0.000 0.820 41 Q CB 2.337 31.066 28.738 -0.014 0.000 1.436 41 Q HN 0.955 nan 8.270 nan 0.000 0.395 42 G N 1.654 110.445 108.800 -0.015 0.000 2.731 42 G HA2 0.633 4.593 3.960 -0.000 0.000 0.298 42 G HA3 0.633 4.593 3.960 -0.000 0.000 0.298 42 G C -1.163 173.728 174.900 -0.015 0.000 1.424 42 G CA -0.160 44.931 45.100 -0.016 0.000 1.029 42 G HN 0.549 nan 8.290 nan 0.000 0.518 43 L N 1.191 122.407 121.223 -0.013 0.000 3.738 43 L HA 0.692 5.032 4.340 -0.000 0.000 0.187 43 L C 1.638 178.503 176.870 -0.008 0.000 1.180 43 L CA 0.819 55.653 54.840 -0.011 0.000 0.888 43 L CB 0.627 42.680 42.059 -0.010 0.000 1.666 43 L HN 1.025 nan 8.230 nan 0.000 0.646 44 G N -0.275 108.521 108.800 -0.006 0.000 4.220 44 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.197 44 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.197 44 G C -0.290 174.610 174.900 -0.000 0.000 1.518 44 G CA 0.052 45.151 45.100 -0.002 0.000 0.955 44 G HN 0.464 nan 8.290 nan 0.000 0.353 45 E N 1.286 121.485 120.200 -0.001 0.000 2.508 45 E HA 0.456 4.806 4.350 -0.000 0.000 0.266 45 E C 0.473 177.072 176.600 -0.002 0.000 1.010 45 E CA 0.675 57.074 56.400 -0.001 0.000 0.955 45 E CB 1.198 30.897 29.700 -0.002 0.000 0.946 45 E HN 1.430 nan 8.360 nan 0.000 0.454 46 A N 3.098 125.918 122.820 -0.001 0.000 2.079 46 A HA 0.113 4.433 4.320 -0.000 0.000 0.148 46 A C 0.358 177.940 177.584 -0.002 0.000 1.548 46 A CA -0.058 51.977 52.037 -0.003 0.000 2.766 46 A CB -0.028 18.971 19.000 -0.002 0.000 2.916 46 A HN 0.506 nan 8.150 nan 0.000 1.242 47 K N 1.469 121.868 120.400 -0.001 0.000 3.077 47 K HA 0.086 4.406 4.320 -0.000 0.000 0.269 47 K C 0.540 177.139 176.600 -0.000 0.000 0.973 47 K CA 0.426 56.712 56.287 -0.001 0.000 1.162 47 K CB -0.322 32.177 32.500 -0.000 0.000 1.079 47 K HN 0.572 nan 8.250 nan 0.000 0.456 48 E N 0.060 120.260 120.200 -0.000 0.000 2.160 48 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 48 E C 0.910 177.510 176.600 -0.000 0.000 0.991 48 E CA 1.241 57.641 56.400 0.000 0.000 0.810 48 E CB 0.100 29.800 29.700 0.000 0.000 0.742 48 E HN 0.372 nan 8.360 nan 0.000 0.466 49 D N -2.986 117.413 120.400 -0.001 0.000 2.215 49 D HA 0.154 4.794 4.640 -0.000 0.000 0.436 49 D C 0.560 176.859 176.300 -0.002 0.000 1.007 49 D CA 0.838 54.838 54.000 -0.002 0.000 0.958 49 D CB 0.468 41.267 40.800 -0.002 0.000 1.469 49 D HN 0.018 nan 8.370 nan 0.000 0.496 50 A N 0.246 123.064 122.820 -0.003 0.000 3.737 50 A HA -0.292 4.028 4.320 -0.000 0.000 0.260 50 A C 1.621 179.202 177.584 -0.005 0.000 1.021 50 A CA 1.482 53.516 52.037 -0.004 0.000 1.356 50 A CB -1.986 17.012 19.000 -0.004 0.000 1.043 50 A HN 0.315 nan 8.150 nan 0.000 0.877 51 R N -0.306 120.191 120.500 -0.005 0.000 2.236 51 R HA 0.140 4.480 4.340 -0.000 0.000 0.208 51 R C 1.608 177.904 176.300 -0.007 0.000 1.036 51 R CA 1.096 57.193 56.100 -0.006 0.000 1.001 51 R CB -0.145 30.152 30.300 -0.005 0.000 0.896 51 R HN 0.674 nan 8.270 nan 0.000 0.464 52 I N 0.579 121.145 120.570 -0.006 0.000 2.676 52 I HA -0.159 4.011 4.170 -0.000 0.000 0.259 52 I C 1.896 178.008 176.117 -0.009 0.000 1.194 52 I CA 1.255 62.551 61.300 -0.007 0.000 1.473 52 I CB -0.518 37.480 38.000 -0.005 0.000 1.096 52 I HN 0.192 nan 8.210 nan 0.000 0.443 53 L N 0.445 121.663 121.223 -0.009 0.000 2.298 53 L HA -0.071 4.269 4.340 -0.000 0.000 0.209 53 L C 2.411 179.274 176.870 -0.012 0.000 1.084 53 L CA 0.434 55.268 54.840 -0.010 0.000 0.816 53 L CB -0.355 41.699 42.059 -0.008 0.000 0.967 53 L HN 0.175 nan 8.230 nan 0.000 0.460 54 E N 1.220 121.413 120.200 -0.011 0.000 2.153 54 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 54 E C 2.014 178.604 176.600 -0.016 0.000 0.988 54 E CA 1.268 57.660 56.400 -0.013 0.000 0.811 54 E CB -0.256 29.438 29.700 -0.011 0.000 0.746 54 E HN 0.294 nan 8.360 nan 0.000 0.466 55 K N 1.371 121.762 120.400 -0.016 0.000 2.078 55 K HA 0.170 4.490 4.320 -0.000 0.000 0.203 55 K C 2.153 178.738 176.600 -0.025 0.000 1.043 55 K CA 1.193 57.468 56.287 -0.020 0.000 0.960 55 K CB -0.641 31.848 32.500 -0.018 0.000 0.761 55 K HN 0.151 nan 8.250 nan 0.000 0.448 56 A N 1.906 124.713 122.820 -0.022 0.000 1.873 56 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 56 A C 2.495 180.062 177.584 -0.028 0.000 1.193 56 A CA 2.742 54.765 52.037 -0.024 0.000 0.629 56 A CB -1.105 17.884 19.000 -0.019 0.000 0.826 56 A HN 0.554 nan 8.150 nan 0.000 0.447 57 A N -1.093 121.712 122.820 -0.025 0.000 2.125 57 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 57 A C 2.054 179.619 177.584 -0.032 0.000 1.156 57 A CA 1.986 54.007 52.037 -0.027 0.000 0.671 57 A CB -0.461 18.526 19.000 -0.022 0.000 0.794 57 A HN 0.660 nan 8.150 nan 0.000 0.459 58 Q N 0.792 120.572 119.800 -0.033 0.000 2.124 58 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 58 Q C 1.787 177.758 176.000 -0.048 0.000 0.977 58 Q CA 2.297 58.078 55.803 -0.036 0.000 0.850 58 Q CB -0.202 28.516 28.738 -0.033 0.000 0.901 58 Q HN 0.852 nan 8.270 nan 0.000 0.429 59 E N -0.757 119.410 120.200 -0.056 0.000 2.152 59 E HA 0.000 4.350 4.350 -0.000 0.000 0.195 59 E C 2.054 178.604 176.600 -0.083 0.000 0.934 59 E CA 0.402 56.757 56.400 -0.076 0.000 0.869 59 E CB -0.741 28.909 29.700 -0.084 0.000 0.842 59 E HN 0.289 nan 8.360 nan 0.000 0.472 60 L N 1.858 123.041 121.223 -0.066 0.000 2.064 60 L HA -0.369 3.971 4.340 -0.000 0.000 0.234 60 L C 2.870 179.699 176.870 -0.068 0.000 1.103 60 L CA 2.218 57.021 54.840 -0.060 0.000 0.824 60 L CB -0.994 41.040 42.059 -0.043 0.000 0.919 60 L HN 0.331 nan 8.230 nan 0.000 0.447 61 A N 0.192 122.974 122.820 -0.063 0.000 1.873 61 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 61 A C 2.183 179.717 177.584 -0.083 0.000 1.186 61 A CA 1.807 53.803 52.037 -0.068 0.000 0.616 61 A CB -0.760 18.207 19.000 -0.055 0.000 0.823 61 A HN 0.475 nan 8.150 nan 0.000 0.442 62 L N -1.089 120.087 121.223 -0.080 0.000 2.079 62 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 62 L C 2.029 178.830 176.870 -0.114 0.000 1.081 62 L CA 1.423 56.215 54.840 -0.079 0.000 0.752 62 L CB -1.141 40.877 42.059 -0.068 0.000 0.896 62 L HN 0.244 nan 8.230 nan 0.000 0.433 63 I N 0.336 120.804 120.570 -0.170 0.000 2.151 63 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 63 I C 2.532 178.526 176.117 -0.204 0.000 1.080 63 I CA 2.296 63.402 61.300 -0.323 0.000 1.339 63 I CB -1.107 36.721 38.000 -0.287 0.000 1.039 63 I HN 0.513 nan 8.210 nan 0.000 0.409 64 T N -0.409 114.095 114.554 -0.084 0.000 3.055 64 T HA 0.078 4.428 4.350 -0.000 0.000 0.265 64 T C 1.174 175.626 174.700 -0.414 0.000 1.111 64 T CA 1.071 63.123 62.100 -0.079 0.000 1.118 64 T CB -0.275 68.524 68.868 -0.115 0.000 0.909 64 T HN 0.672 nan 8.240 nan 0.000 0.501 65 G N 1.202 109.882 108.800 -0.200 0.000 2.248 65 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.252 65 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.252 65 G C -0.285 174.489 174.900 -0.210 0.000 1.085 65 G CA 0.302 45.292 45.100 -0.185 0.000 0.845 65 G HN 0.795 nan 8.290 nan 0.000 0.494 66 Q N -1.000 118.711 119.800 -0.148 0.000 2.766 66 Q HA 0.331 4.671 4.340 -0.000 0.000 0.240 66 Q C -0.684 175.270 176.000 -0.078 0.000 0.993 66 Q CA -0.728 55.011 55.803 -0.106 0.000 1.006 66 Q CB 0.828 29.488 28.738 -0.129 0.000 1.804 66 Q HN 0.544 nan 8.270 nan 0.000 0.464 67 K N 3.440 123.808 120.400 -0.052 0.000 2.273 67 K HA 0.511 4.831 4.320 -0.000 0.000 0.287 67 K C -2.196 174.383 176.600 -0.036 0.000 1.089 67 K CA -0.921 55.342 56.287 -0.041 0.000 0.909 67 K CB 0.761 33.243 32.500 -0.030 0.000 1.123 67 K HN 0.262 nan 8.250 nan 0.000 0.473 68 P HA 0.310 nan 4.420 nan 0.000 0.321 68 P C -0.913 176.373 177.300 -0.023 0.000 1.304 68 P CA -0.845 62.237 63.100 -0.030 0.000 0.759 68 P CB 0.849 32.530 31.700 -0.033 0.000 1.385 69 A N -0.396 122.413 122.820 -0.019 0.000 2.279 69 A HA 0.605 4.925 4.320 -0.000 0.000 0.303 69 A C 0.078 177.653 177.584 -0.015 0.000 1.108 69 A CA -0.467 51.561 52.037 -0.015 0.000 0.830 69 A CB 0.364 19.357 19.000 -0.012 0.000 1.106 69 A HN 0.415 nan 8.150 nan 0.000 0.493 70 V N -1.278 118.629 119.914 -0.013 0.000 2.815 70 V HA 0.921 5.041 4.120 -0.000 0.000 0.314 70 V C -0.208 175.880 176.094 -0.010 0.000 1.064 70 V CA 0.126 62.418 62.300 -0.012 0.000 0.952 70 V CB 1.571 33.386 31.823 -0.012 0.000 1.020 70 V HN 1.370 nan 8.190 nan 0.000 0.439 71 T N 0.995 115.543 114.554 -0.009 0.000 3.103 71 T HA 0.740 5.090 4.350 -0.000 0.000 0.352 71 T C -0.609 174.087 174.700 -0.007 0.000 1.048 71 T CA -0.662 61.434 62.100 -0.008 0.000 1.175 71 T CB 0.873 69.737 68.868 -0.007 0.000 1.029 71 T HN 1.435 nan 8.240 nan 0.000 0.498 72 R N 2.754 123.250 120.500 -0.006 0.000 2.888 72 R HA 0.905 5.245 4.340 -0.000 0.000 0.264 72 R C -0.666 175.632 176.300 -0.003 0.000 1.045 72 R CA 0.150 56.248 56.100 -0.005 0.000 0.962 72 R CB 0.911 31.207 30.300 -0.006 0.000 1.210 72 R HN 1.684 nan 8.270 nan 0.000 0.479 73 A N 0.923 123.742 122.820 -0.001 0.000 2.431 73 A HA -0.059 4.261 4.320 -0.000 0.000 0.685 73 A C -0.507 177.078 177.584 0.002 0.000 0.140 73 A CA 0.872 52.909 52.037 0.000 0.000 0.038 73 A CB -1.076 17.924 19.000 -0.000 0.000 3.966 73 A HN 0.951 nan 8.150 nan 0.000 0.547 74 K N 0.328 120.731 120.400 0.004 0.000 3.010 74 K HA 0.146 4.466 4.320 -0.000 0.000 0.205 74 K C -0.383 176.221 176.600 0.008 0.000 1.704 74 K CA 0.477 56.768 56.287 0.006 0.000 1.297 74 K CB 0.365 32.869 32.500 0.007 0.000 2.032 74 K HN 0.630 nan 8.250 nan 0.000 0.573 75 K N 1.557 121.962 120.400 0.010 0.000 2.626 75 K HA 0.313 4.633 4.320 -0.000 0.000 0.223 75 K C -0.616 175.990 176.600 0.010 0.000 0.992 75 K CA -0.157 56.136 56.287 0.011 0.000 1.024 75 K CB 1.735 34.245 32.500 0.017 0.000 1.225 75 K HN -0.126 nan 8.250 nan 0.000 0.498 76 S N 1.698 117.402 115.700 0.007 0.000 2.981 76 S HA 0.023 4.493 4.470 -0.000 0.000 0.235 76 S C 0.584 175.188 174.600 0.006 0.000 0.983 76 S CA 0.161 58.364 58.200 0.006 0.000 1.051 76 S CB -0.610 62.592 63.200 0.004 0.000 0.814 76 S HN 0.485 nan 8.310 nan 0.000 0.518 77 I N -1.526 119.049 120.570 0.008 0.000 3.767 77 I HA 0.363 4.533 4.170 -0.000 0.000 0.276 77 I C 1.215 177.337 176.117 0.009 0.000 1.128 77 I CA -0.478 60.825 61.300 0.006 0.000 1.212 77 I CB 0.716 38.718 38.000 0.003 0.000 1.369 77 I HN -0.028 nan 8.210 nan 0.000 0.459 78 S N 1.230 116.933 115.700 0.005 0.000 2.138 78 S HA 0.088 4.558 4.470 -0.000 0.000 0.186 78 S C 0.378 174.992 174.600 0.022 0.000 1.409 78 S CA 1.264 59.468 58.200 0.006 0.000 2.447 78 S CB -0.372 62.822 63.200 -0.010 0.000 0.289 78 S HN 0.857 nan 8.310 nan 0.000 0.349 79 N N -1.023 117.690 118.700 0.022 0.000 1.627 79 N HA -0.165 4.575 4.740 -0.000 0.000 0.247 79 N C -0.166 175.411 175.510 0.112 0.000 0.873 79 N CA 0.743 53.831 53.050 0.064 0.000 1.396 79 N CB -1.068 37.467 38.487 0.080 0.000 1.920 79 N HN 0.540 nan 8.380 nan 0.000 0.329 80 F N -0.209 119.739 119.950 -0.003 0.000 2.706 80 F HA 0.472 4.999 4.527 -0.000 0.000 0.370 80 F C 0.282 176.079 175.800 -0.004 0.000 0.828 80 F CA 0.503 58.501 58.000 -0.004 0.000 1.028 80 F CB 0.180 39.177 39.000 -0.004 0.000 0.981 80 F HN 0.438 nan 8.300 nan 0.000 0.617 81 K N 1.822 122.339 120.400 0.196 0.000 2.726 81 K HA 0.389 4.709 4.320 -0.000 0.000 0.209 81 K C -0.788 175.841 176.600 0.050 0.000 1.082 81 K CA 0.118 56.445 56.287 0.068 0.000 1.081 81 K CB 0.950 33.442 32.500 -0.015 0.000 0.830 81 K HN 0.217 nan 8.250 nan 0.000 0.470 82 L N -0.525 120.736 121.223 0.065 0.000 5.603 82 L HA -0.072 4.268 4.340 -0.000 0.000 0.230 82 L C -0.359 176.532 176.870 0.036 0.000 1.088 82 L CA 0.012 54.876 54.840 0.040 0.000 0.689 82 L CB 0.453 42.526 42.059 0.023 0.000 1.365 82 L HN 0.197 nan 8.230 nan 0.000 0.140 83 R N 1.899 122.415 120.500 0.026 0.000 1.950 83 R HA 0.210 4.550 4.340 -0.000 0.000 0.200 83 R C -0.058 176.250 176.300 0.013 0.000 1.476 83 R CA 0.070 56.181 56.100 0.019 0.000 1.145 83 R CB -0.073 30.236 30.300 0.015 0.000 0.942 83 R HN 0.533 nan 8.270 nan 0.000 0.484 84 K N 1.845 122.251 120.400 0.010 0.000 3.048 84 K HA -0.208 4.112 4.320 -0.000 0.000 0.228 84 K C 0.876 177.479 176.600 0.006 0.000 1.047 84 K CA 1.168 57.459 56.287 0.006 0.000 1.305 84 K CB -1.435 31.068 32.500 0.005 0.000 1.359 84 K HN 0.821 nan 8.250 nan 0.000 0.392 85 G N 1.823 110.626 108.800 0.006 0.000 2.550 85 G HA2 -0.450 3.510 3.960 -0.000 0.000 0.233 85 G HA3 -0.450 3.510 3.960 -0.000 0.000 0.233 85 G C 0.456 175.360 174.900 0.007 0.000 1.170 85 G CA 0.310 45.413 45.100 0.005 0.000 0.693 85 G HN 0.600 nan 8.290 nan 0.000 0.512 86 M N 0.622 120.226 119.600 0.008 0.000 2.353 86 M HA -0.141 4.339 4.480 -0.000 0.000 0.202 86 M C -1.148 175.155 176.300 0.006 0.000 0.434 86 M CA 1.047 56.353 55.300 0.010 0.000 0.477 86 M CB -0.907 31.703 32.600 0.016 0.000 1.592 86 M HN 0.510 nan 8.290 nan 0.000 0.895 87 P HA 0.223 nan 4.420 nan 0.000 0.298 87 P C 0.658 177.957 177.300 -0.002 0.000 1.404 87 P CA 0.838 63.938 63.100 -0.001 0.000 0.795 87 P CB 0.731 32.430 31.700 -0.003 0.000 1.842 88 I N -3.591 116.976 120.570 -0.005 0.000 1.753 88 I HA 0.434 4.604 4.170 -0.000 0.000 0.326 88 I C 0.987 177.098 176.117 -0.009 0.000 0.403 88 I CA -0.191 61.105 61.300 -0.007 0.000 3.301 88 I CB 0.047 38.043 38.000 -0.007 0.000 1.556 88 I HN 0.411 nan 8.210 nan 0.000 0.547 89 G N 0.439 109.233 108.800 -0.010 0.000 2.635 89 G HA2 0.638 4.598 3.960 -0.000 0.000 0.194 89 G HA3 0.638 4.598 3.960 -0.000 0.000 0.194 89 G C -1.908 172.985 174.900 -0.012 0.000 1.198 89 G CA -0.245 44.848 45.100 -0.012 0.000 0.972 89 G HN 0.133 nan 8.290 nan 0.000 0.520 90 L N -0.756 120.459 121.223 -0.013 0.000 2.332 90 L HA 0.850 5.190 4.340 -0.000 0.000 0.242 90 L C -0.473 176.389 176.870 -0.013 0.000 1.127 90 L CA -0.910 53.921 54.840 -0.014 0.000 0.948 90 L CB 2.110 44.158 42.059 -0.017 0.000 1.553 90 L HN 0.951 nan 8.230 nan 0.000 0.419 91 R N -0.401 120.090 120.500 -0.014 0.000 2.566 91 R HA 0.884 5.224 4.340 -0.000 0.000 0.271 91 R C -1.936 174.354 176.300 -0.017 0.000 1.071 91 R CA -0.769 55.324 56.100 -0.013 0.000 0.915 91 R CB 1.982 32.276 30.300 -0.010 0.000 1.228 91 R HN 0.389 nan 8.270 nan 0.000 0.449 92 V N 1.018 120.922 119.914 -0.017 0.000 2.969 92 V HA 0.770 4.890 4.120 -0.000 0.000 0.304 92 V C -1.664 174.419 176.094 -0.017 0.000 1.192 92 V CA -0.048 62.238 62.300 -0.023 0.000 0.962 92 V CB 2.717 34.518 31.823 -0.036 0.000 1.045 92 V HN 1.006 nan 8.190 nan 0.000 0.428 93 T N 6.359 120.903 114.554 -0.017 0.000 2.942 93 T HA 0.717 5.067 4.350 -0.000 0.000 0.327 93 T C -1.274 173.423 174.700 -0.005 0.000 1.360 93 T CA -0.302 61.794 62.100 -0.007 0.000 1.055 93 T CB 1.546 70.415 68.868 0.001 0.000 1.261 93 T HN 0.734 nan 8.240 nan 0.000 0.485 94 L N 1.828 123.055 121.223 0.007 0.000 2.389 94 L HA 0.806 5.146 4.340 -0.000 0.000 0.249 94 L C -0.413 176.475 176.870 0.030 0.000 1.083 94 L CA -1.288 53.562 54.840 0.016 0.000 0.876 94 L CB 1.822 43.892 42.059 0.019 0.000 1.489 94 L HN 0.737 nan 8.230 nan 0.000 0.412 95 R N -1.090 119.433 120.500 0.038 0.000 2.483 95 R HA 0.252 4.592 4.340 -0.000 0.000 0.170 95 R C -0.492 175.830 176.300 0.038 0.000 0.555 95 R CA -0.431 55.693 56.100 0.040 0.000 0.781 95 R CB -0.548 29.767 30.300 0.026 0.000 1.238 95 R HN 0.415 nan 8.270 nan 0.000 0.549 96 R N 0.334 120.864 120.500 0.049 0.000 3.228 96 R HA 0.353 4.693 4.340 -0.000 0.000 0.229 96 R C -0.493 175.851 176.300 0.073 0.000 1.583 96 R CA -0.424 55.695 56.100 0.032 0.000 1.035 96 R CB 0.695 31.007 30.300 0.020 0.000 1.696 96 R HN -0.048 nan 8.270 nan 0.000 0.523 97 D N 0.615 121.035 120.400 0.034 0.000 2.403 97 D HA -0.021 4.619 4.640 -0.000 0.000 0.227 97 D C 1.505 178.002 176.300 0.328 0.000 0.995 97 D CA 0.850 54.910 54.000 0.101 0.000 0.928 97 D CB 0.186 40.951 40.800 -0.059 0.000 0.887 97 D HN 0.222 nan 8.370 nan 0.000 0.529 98 R N -0.430 120.200 120.500 0.216 0.000 2.090 98 R HA -0.008 4.332 4.340 -0.000 0.000 0.219 98 R C 2.088 178.520 176.300 0.220 0.000 1.100 98 R CA 0.946 57.170 56.100 0.207 0.000 0.991 98 R CB -0.072 30.287 30.300 0.099 0.000 0.893 98 R HN 0.247 nan 8.270 nan 0.000 0.443 99 M N -1.092 118.618 119.600 0.183 0.000 2.149 99 M HA -0.136 4.344 4.480 -0.000 0.000 0.261 99 M C 1.836 178.282 176.300 0.244 0.000 1.064 99 M CA 1.458 56.861 55.300 0.172 0.000 1.102 99 M CB -1.130 31.548 32.600 0.130 0.000 1.369 99 M HN 0.201 nan 8.290 nan 0.000 0.408 100 W N 1.167 122.515 121.300 0.081 0.000 2.363 100 W HA -0.086 4.574 4.660 -0.000 0.000 0.296 100 W C 2.141 178.717 176.519 0.095 0.000 1.212 100 W CA 2.034 59.427 57.345 0.080 0.000 1.260 100 W CB -0.162 29.336 29.460 0.065 0.000 1.131 100 W HN 0.384 nan 8.180 nan 0.000 0.530 101 I N -0.793 119.865 120.570 0.148 0.000 2.162 101 I HA -0.231 3.939 4.170 -0.000 0.000 0.238 101 I C 2.250 178.329 176.117 -0.063 0.000 1.076 101 I CA 1.525 62.771 61.300 -0.089 0.000 1.353 101 I CB -0.594 37.504 38.000 0.163 0.000 1.063 101 I HN -0.120 nan 8.210 nan 0.000 0.408 102 F N 1.282 121.198 119.950 -0.056 0.000 2.202 102 F HA -0.223 4.304 4.527 -0.000 0.000 0.301 102 F C 2.154 177.906 175.800 -0.081 0.000 1.082 102 F CA 1.908 59.878 58.000 -0.051 0.000 1.313 102 F CB -0.633 38.387 39.000 0.033 0.000 1.024 102 F HN 0.195 nan 8.300 nan 0.000 0.495 103 L N -0.353 120.913 121.223 0.073 0.000 2.095 103 L HA -0.033 4.307 4.340 -0.000 0.000 0.204 103 L C 2.032 178.852 176.870 -0.084 0.000 1.080 103 L CA 1.782 56.627 54.840 0.009 0.000 0.759 103 L CB -2.072 40.014 42.059 0.044 0.000 0.914 103 L HN 0.313 nan 8.230 nan 0.000 0.439 104 E N 1.272 121.358 120.200 -0.191 0.000 2.130 104 E HA -0.288 4.062 4.350 -0.000 0.000 0.196 104 E C 1.872 178.358 176.600 -0.190 0.000 0.998 104 E CA 1.650 57.911 56.400 -0.232 0.000 0.806 104 E CB -0.507 28.927 29.700 -0.444 0.000 0.738 104 E HN 0.663 nan 8.360 nan 0.000 0.459 105 K N 0.580 120.837 120.400 -0.237 0.000 2.155 105 K HA -0.058 4.262 4.320 -0.000 0.000 0.203 105 K C 2.323 178.805 176.600 -0.198 0.000 1.052 105 K CA 1.328 57.462 56.287 -0.255 0.000 0.948 105 K CB -0.206 32.057 32.500 -0.396 0.000 0.728 105 K HN 0.247 nan 8.250 nan 0.000 0.448 106 L N -1.058 120.074 121.223 -0.152 0.000 2.418 106 L HA 0.075 4.415 4.340 -0.000 0.000 0.218 106 L C 1.563 178.416 176.870 -0.027 0.000 1.125 106 L CA 0.997 55.788 54.840 -0.083 0.000 0.835 106 L CB -0.390 41.648 42.059 -0.035 0.000 0.953 106 L HN -0.040 nan 8.230 nan 0.000 0.454 107 L N 0.396 121.609 121.223 -0.016 0.000 1.925 107 L HA -0.073 4.267 4.340 -0.000 0.000 0.214 107 L C 1.675 178.589 176.870 0.073 0.000 1.091 107 L CA 1.520 56.394 54.840 0.057 0.000 0.768 107 L CB -0.717 41.389 42.059 0.078 0.000 0.887 107 L HN 0.275 nan 8.230 nan 0.000 0.433 108 N N -1.378 117.346 118.700 0.040 0.000 2.449 108 N HA 0.001 4.741 4.740 -0.000 0.000 0.191 108 N C 0.822 176.343 175.510 0.018 0.000 1.161 108 N CA 0.172 53.250 53.050 0.047 0.000 0.863 108 N CB 0.598 39.103 38.487 0.029 0.000 0.980 108 N HN 0.100 nan 8.380 nan 0.000 0.458 109 V N -0.894 119.012 119.914 -0.014 0.000 3.240 109 V HA 0.243 4.363 4.120 -0.000 0.000 0.218 109 V C 1.995 178.074 176.094 -0.024 0.000 1.190 109 V CA 0.782 63.059 62.300 -0.038 0.000 1.280 109 V CB -0.900 30.867 31.823 -0.092 0.000 1.244 109 V HN 0.128 nan 8.190 nan 0.000 0.512 110 A N 0.272 123.067 122.820 -0.042 0.000 1.948 110 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 110 A C 2.151 179.749 177.584 0.024 0.000 1.177 110 A CA 2.450 54.476 52.037 -0.018 0.000 0.636 110 A CB -0.699 18.284 19.000 -0.027 0.000 0.815 110 A HN 0.520 nan 8.150 nan 0.000 0.449 111 L N 0.075 121.324 121.223 0.043 0.000 1.944 111 L HA -0.134 4.206 4.340 -0.000 0.000 0.218 111 L C -0.531 176.416 176.870 0.129 0.000 1.075 111 L CA 2.504 57.397 54.840 0.089 0.000 0.767 111 L CB -1.174 40.959 42.059 0.124 0.000 0.890 111 L HN 0.181 nan 8.230 nan 0.000 0.434 112 P HA -0.254 nan 4.420 nan 0.000 0.221 112 P C -0.255 177.097 177.300 0.088 0.000 1.160 112 P CA 2.028 65.208 63.100 0.133 0.000 0.933 112 P CB -0.497 31.211 31.700 0.014 0.000 0.793 113 R N 0.108 120.635 120.500 0.045 0.000 3.206 113 R HA 0.337 4.677 4.340 -0.000 0.000 0.209 113 R C 0.110 176.444 176.300 0.057 0.000 1.632 113 R CA 0.172 56.294 56.100 0.037 0.000 1.234 113 R CB -1.018 29.294 30.300 0.020 0.000 1.270 113 R HN 0.248 nan 8.270 nan 0.000 0.665 114 I N 0.696 121.315 120.570 0.081 0.000 3.264 114 I HA 0.331 4.501 4.170 -0.000 0.000 0.315 114 I C -0.578 175.583 176.117 0.073 0.000 1.154 114 I CA -1.952 59.394 61.300 0.076 0.000 0.962 114 I CB 2.439 40.493 38.000 0.090 0.000 1.265 114 I HN 0.303 nan 8.210 nan 0.000 0.463 115 R N 3.317 123.848 120.500 0.053 0.000 2.459 115 R HA 0.168 4.508 4.340 -0.000 0.000 0.301 115 R C -1.464 174.868 176.300 0.054 0.000 1.286 115 R CA 0.324 56.450 56.100 0.043 0.000 1.046 115 R CB -1.141 29.173 30.300 0.023 0.000 1.071 115 R HN 0.488 nan 8.270 nan 0.000 0.512 116 D N 2.494 122.940 120.400 0.077 0.000 4.693 116 D HA -0.262 4.378 4.640 -0.000 0.000 0.242 116 D C 0.391 176.766 176.300 0.125 0.000 1.084 116 D CA 0.596 54.652 54.000 0.094 0.000 1.227 116 D CB -1.082 39.752 40.800 0.056 0.000 0.779 116 D HN 0.340 nan 8.370 nan 0.000 0.380 117 F N 2.314 122.279 119.950 0.025 0.000 1.993 117 F HA -0.148 4.379 4.527 -0.000 0.000 0.297 117 F C 1.723 177.548 175.800 0.042 0.000 1.177 117 F CA 1.721 59.740 58.000 0.033 0.000 1.182 117 F CB 0.029 39.045 39.000 0.026 0.000 0.958 117 F HN 0.328 nan 8.300 nan 0.000 0.496 118 R N 0.993 121.355 120.500 -0.230 0.000 2.540 118 R HA 0.305 4.645 4.340 -0.000 0.000 0.317 118 R C -0.674 175.548 176.300 -0.130 0.000 1.233 118 R CA 0.853 56.769 56.100 -0.306 0.000 1.003 118 R CB -1.188 29.097 30.300 -0.025 0.000 1.034 118 R HN 0.739 nan 8.270 nan 0.000 0.483 119 G N 5.240 113.951 108.800 -0.149 0.000 2.508 119 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.232 119 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.232 119 G C -0.438 174.445 174.900 -0.028 0.000 1.450 119 G CA -0.773 44.300 45.100 -0.044 0.000 0.923 119 G HN 0.472 nan 8.290 nan 0.000 0.559 120 L N 0.373 121.579 121.223 -0.029 0.000 2.367 120 L HA 0.454 4.794 4.340 -0.000 0.000 0.215 120 L C 0.151 177.004 176.870 -0.028 0.000 1.197 120 L CA 0.064 54.898 54.840 -0.010 0.000 0.836 120 L CB 0.921 43.009 42.059 0.049 0.000 1.242 120 L HN 0.442 nan 8.230 nan 0.000 0.553 121 N N 1.711 120.380 118.700 -0.051 0.000 2.746 121 N HA 0.300 5.040 4.740 -0.000 0.000 0.250 121 N C -2.476 172.980 175.510 -0.090 0.000 1.146 121 N CA -1.222 51.764 53.050 -0.106 0.000 0.828 121 N CB 1.132 39.552 38.487 -0.112 0.000 1.158 121 N HN 0.363 nan 8.380 nan 0.000 0.519 122 P HA 0.266 nan 4.420 nan 0.000 0.228 122 P C -0.678 176.564 177.300 -0.096 0.000 1.873 122 P CA -0.122 62.980 63.100 0.004 0.000 1.033 122 P CB -0.336 31.375 31.700 0.019 0.000 1.707 123 N N 0.039 118.585 118.700 -0.257 0.000 2.517 123 N HA 0.066 4.806 4.740 -0.000 0.000 0.285 123 N C -0.708 174.358 175.510 -0.739 0.000 1.528 123 N CA -0.025 52.739 53.050 -0.477 0.000 0.892 123 N CB 0.631 38.833 38.487 -0.475 0.000 1.356 123 N HN -0.133 nan 8.380 nan 0.000 0.495 124 S N 1.043 116.400 115.700 -0.572 0.000 2.257 124 S HA 0.320 4.790 4.470 -0.000 0.000 0.191 124 S C -0.825 173.326 174.600 -0.748 0.000 1.386 124 S CA -0.653 57.146 58.200 -0.669 0.000 1.233 124 S CB -0.652 62.191 63.200 -0.596 0.000 1.138 124 S HN 0.332 nan 8.310 nan 0.000 0.483 125 F N -0.325 119.546 119.950 -0.133 0.000 2.507 125 F HA 0.746 5.272 4.527 -0.000 0.000 0.327 125 F C 0.685 176.518 175.800 0.055 0.000 1.068 125 F CA -1.669 56.404 58.000 0.120 0.000 0.965 125 F CB 0.096 39.311 39.000 0.359 0.000 1.192 125 F HN 0.120 nan 8.300 nan 0.000 0.476 126 D N 0.999 121.617 120.400 0.364 0.000 1.971 126 D HA 0.359 4.999 4.640 -0.000 0.000 0.300 126 D C 1.607 178.030 176.300 0.204 0.000 1.091 126 D CA 1.478 55.601 54.000 0.205 0.000 0.835 126 D CB -0.152 40.737 40.800 0.147 0.000 1.002 126 D HN 0.769 nan 8.370 nan 0.000 0.343 127 G N -1.909 106.972 108.800 0.134 0.000 2.626 127 G HA2 0.153 4.113 3.960 -0.000 0.000 0.193 127 G HA3 0.153 4.113 3.960 -0.000 0.000 0.193 127 G C 0.993 175.928 174.900 0.058 0.000 1.195 127 G CA 0.055 45.211 45.100 0.093 0.000 0.864 127 G HN 0.252 nan 8.290 nan 0.000 0.790 128 R N -1.037 119.500 120.500 0.062 0.000 2.755 128 R HA 0.397 4.737 4.340 -0.000 0.000 0.099 128 R C 1.224 177.551 176.300 0.046 0.000 0.950 128 R CA 0.350 56.475 56.100 0.041 0.000 0.769 128 R CB -0.344 29.979 30.300 0.038 0.000 0.657 128 R HN 0.011 nan 8.270 nan 0.000 0.357 129 G N 0.903 109.731 108.800 0.048 0.000 3.448 129 G HA2 0.135 4.095 3.960 -0.000 0.000 0.261 129 G HA3 0.135 4.095 3.960 -0.000 0.000 0.261 129 G C -0.708 174.238 174.900 0.076 0.000 1.173 129 G CA -0.251 44.877 45.100 0.047 0.000 0.835 129 G HN 0.288 nan 8.290 nan 0.000 0.534 130 N N -0.363 118.404 118.700 0.111 0.000 2.482 130 N HA 0.652 5.392 4.740 -0.000 0.000 0.279 130 N C -1.538 174.133 175.510 0.269 0.000 1.182 130 N CA -0.329 52.806 53.050 0.141 0.000 0.969 130 N CB 1.386 39.935 38.487 0.103 0.000 1.201 130 N HN 0.121 nan 8.380 nan 0.000 0.523 131 Y N 0.256 120.580 120.300 0.041 0.000 2.357 131 Y HA 0.312 4.862 4.550 -0.000 0.000 0.319 131 Y C -1.717 174.186 175.900 0.005 0.000 1.225 131 Y CA -0.763 57.361 58.100 0.040 0.000 1.095 131 Y CB 1.076 39.561 38.460 0.042 0.000 1.302 131 Y HN 0.519 nan 8.280 nan 0.000 0.429 132 N N 5.477 124.014 118.700 -0.272 0.000 2.258 132 N HA 0.666 5.406 4.740 -0.000 0.000 0.299 132 N C -2.186 173.160 175.510 -0.273 0.000 1.047 132 N CA -0.289 52.644 53.050 -0.196 0.000 0.814 132 N CB 1.782 40.192 38.487 -0.128 0.000 1.413 132 N HN 0.553 nan 8.380 nan 0.000 0.478 133 L N 1.208 122.334 121.223 -0.162 0.000 2.445 133 L HA 0.621 4.961 4.340 -0.000 0.000 0.262 133 L C 0.556 177.372 176.870 -0.089 0.000 0.974 133 L CA -0.778 53.975 54.840 -0.145 0.000 0.822 133 L CB 1.330 43.315 42.059 -0.124 0.000 1.339 133 L HN 0.614 nan 8.230 nan 0.000 0.409 134 G N 2.054 110.804 108.800 -0.083 0.000 2.432 134 G HA2 0.786 4.746 3.960 -0.000 0.000 0.331 134 G HA3 0.786 4.746 3.960 -0.000 0.000 0.331 134 G C -1.153 173.721 174.900 -0.043 0.000 1.170 134 G CA -0.260 44.805 45.100 -0.057 0.000 0.943 134 G HN 0.414 nan 8.290 nan 0.000 0.483 135 L N -1.376 119.830 121.223 -0.028 0.000 2.933 135 L HA 0.841 5.181 4.340 -0.000 0.000 0.271 135 L C -0.788 176.077 176.870 -0.008 0.000 1.071 135 L CA -1.595 53.235 54.840 -0.016 0.000 0.938 135 L CB 1.547 43.600 42.059 -0.010 0.000 1.534 135 L HN 0.793 nan 8.230 nan 0.000 0.396 136 R N -0.291 120.210 120.500 0.001 0.000 2.658 136 R HA 0.784 5.124 4.340 -0.000 0.000 0.287 136 R C -1.496 174.813 176.300 0.015 0.000 1.209 136 R CA -0.443 55.660 56.100 0.005 0.000 1.046 136 R CB 1.904 32.204 30.300 0.001 0.000 1.247 136 R HN 0.844 nan 8.270 nan 0.000 0.405 137 E N 1.691 121.904 120.200 0.021 0.000 2.435 137 E HA 0.196 4.546 4.350 -0.000 0.000 0.277 137 E C -0.685 175.935 176.600 0.033 0.000 1.106 137 E CA -0.442 55.978 56.400 0.032 0.000 0.868 137 E CB 1.900 31.626 29.700 0.044 0.000 1.454 137 E HN 0.609 nan 8.360 nan 0.000 0.452 138 Q N -0.448 119.378 119.800 0.043 0.000 2.452 138 Q HA 0.150 4.490 4.340 -0.000 0.000 0.190 138 Q C 1.440 177.479 176.000 0.064 0.000 0.710 138 Q CA -0.048 55.773 55.803 0.028 0.000 0.917 138 Q CB 0.146 28.882 28.738 -0.003 0.000 1.282 138 Q HN 0.395 nan 8.270 nan 0.000 0.447 139 L N 0.078 121.347 121.223 0.076 0.000 2.610 139 L HA 0.244 4.584 4.340 -0.000 0.000 0.232 139 L C 1.491 178.439 176.870 0.130 0.000 1.149 139 L CA 1.017 55.923 54.840 0.111 0.000 0.872 139 L CB -0.989 41.140 42.059 0.117 0.000 0.992 139 L HN 0.232 nan 8.230 nan 0.000 0.447 140 I N 0.175 120.816 120.570 0.118 0.000 3.164 140 I HA -0.079 4.091 4.170 -0.000 0.000 0.278 140 I C 0.674 176.859 176.117 0.112 0.000 1.320 140 I CA 0.206 61.563 61.300 0.094 0.000 1.422 140 I CB -0.535 37.513 38.000 0.079 0.000 1.066 140 I HN 0.134 nan 8.210 nan 0.000 0.503 141 F N 3.892 123.841 119.950 -0.002 0.000 2.487 141 F HA 0.237 4.764 4.527 -0.000 0.000 0.364 141 F C -1.090 174.689 175.800 -0.035 0.000 1.126 141 F CA -2.528 55.460 58.000 -0.020 0.000 1.135 141 F CB 0.223 39.220 39.000 -0.004 0.000 1.127 141 F HN 0.065 nan 8.300 nan 0.000 0.559 142 P HA -0.265 nan 4.420 nan 0.000 0.219 142 P C 0.972 178.186 177.300 -0.143 0.000 1.144 142 P CA 1.488 64.466 63.100 -0.203 0.000 0.806 142 P CB 0.220 31.748 31.700 -0.286 0.000 0.771 143 E N -0.689 119.404 120.200 -0.178 0.000 2.065 143 E HA 0.001 4.351 4.350 -0.000 0.000 0.191 143 E C 0.770 177.525 176.600 0.259 0.000 0.960 143 E CA 0.038 56.472 56.400 0.057 0.000 0.824 143 E CB 0.127 29.888 29.700 0.101 0.000 0.793 143 E HN -0.062 nan 8.360 nan 0.000 0.459 144 I N 3.638 124.588 120.570 0.635 0.000 2.366 144 I HA 0.048 4.218 4.170 -0.000 0.000 0.302 144 I C -0.425 175.823 176.117 0.219 0.000 1.194 144 I CA 0.557 62.044 61.300 0.313 0.000 1.667 144 I CB -0.606 37.420 38.000 0.044 0.000 1.501 144 I HN 0.011 nan 8.210 nan 0.000 0.776 145 T N 5.725 120.374 114.554 0.159 0.000 2.780 145 T HA 0.305 4.655 4.350 -0.000 0.000 0.294 145 T C 0.310 175.138 174.700 0.212 0.000 0.949 145 T CA 0.089 62.279 62.100 0.151 0.000 1.074 145 T CB 1.351 70.292 68.868 0.121 0.000 0.910 145 T HN 0.561 nan 8.240 nan 0.000 0.501 146 Y N 3.090 123.416 120.300 0.043 0.000 2.877 146 Y HA -0.393 4.157 4.550 -0.000 0.000 0.467 146 Y C -0.593 175.322 175.900 0.025 0.000 1.187 146 Y CA 1.606 59.723 58.100 0.028 0.000 2.559 146 Y CB -1.735 36.737 38.460 0.021 0.000 1.216 146 Y HN 0.774 nan 8.280 nan 0.000 0.628 147 D N 1.333 121.115 120.400 -1.030 0.000 4.478 147 D HA -0.034 4.606 4.640 -0.000 0.000 0.238 147 D C -0.395 175.599 176.300 -0.510 0.000 1.056 147 D CA 1.501 55.020 54.000 -0.801 0.000 1.245 147 D CB -0.861 39.738 40.800 -0.335 0.000 0.794 147 D HN 0.812 nan 8.370 nan 0.000 0.394 148 M N -0.582 118.694 119.600 -0.541 0.000 3.459 148 M HA -0.192 4.288 4.480 -0.000 0.000 0.169 148 M C 1.211 177.456 176.300 -0.092 0.000 1.383 148 M CA 0.685 55.853 55.300 -0.221 0.000 0.906 148 M CB -1.925 30.579 32.600 -0.160 0.000 1.292 148 M HN 0.358 nan 8.290 nan 0.000 0.585 149 V N -1.866 118.052 119.914 0.006 0.000 2.667 149 V HA -0.065 4.055 4.120 -0.000 0.000 0.252 149 V C 1.710 177.828 176.094 0.040 0.000 1.065 149 V CA 1.933 64.280 62.300 0.077 0.000 1.083 149 V CB -0.331 31.598 31.823 0.176 0.000 0.692 149 V HN 0.699 nan 8.190 nan 0.000 0.468 150 D N 0.754 121.169 120.400 0.025 0.000 2.403 150 D HA 0.045 4.685 4.640 -0.000 0.000 0.227 150 D C 1.174 177.472 176.300 -0.004 0.000 0.995 150 D CA 1.166 55.173 54.000 0.012 0.000 0.928 150 D CB 0.291 41.095 40.800 0.006 0.000 0.887 150 D HN 0.682 nan 8.370 nan 0.000 0.529 151 A N -0.393 122.420 122.820 -0.011 0.000 2.523 151 A HA 0.594 4.914 4.320 -0.000 0.000 0.212 151 A C 0.202 177.780 177.584 -0.010 0.000 2.213 151 A CA 0.389 52.414 52.037 -0.019 0.000 1.683 151 A CB -0.306 18.670 19.000 -0.039 0.000 1.169 151 A HN 0.468 nan 8.150 nan 0.000 0.397 152 L N -2.096 119.119 121.223 -0.013 0.000 0.595 152 L HA 0.141 4.481 4.340 -0.000 0.000 0.356 152 L C -0.857 176.009 176.870 -0.007 0.000 1.004 152 L CA 1.431 56.268 54.840 -0.004 0.000 1.223 152 L CB -0.361 41.703 42.059 0.007 0.000 0.049 152 L HN 1.437 nan 8.230 nan 0.000 0.097 153 R N 2.635 123.132 120.500 -0.005 0.000 3.321 153 R HA 0.636 4.976 4.340 -0.000 0.000 0.271 153 R C -0.162 176.135 176.300 -0.005 0.000 0.994 153 R CA 0.080 56.176 56.100 -0.006 0.000 0.920 153 R CB 0.188 30.481 30.300 -0.011 0.000 1.271 153 R HN 1.623 nan 8.270 nan 0.000 0.531 154 G N 2.016 110.812 108.800 -0.006 0.000 2.653 154 G HA2 0.625 4.585 3.960 -0.000 0.000 0.265 154 G HA3 0.625 4.585 3.960 -0.000 0.000 0.265 154 G C -0.357 174.538 174.900 -0.008 0.000 1.237 154 G CA 0.220 45.316 45.100 -0.007 0.000 0.946 154 G HN 0.655 nan 8.290 nan 0.000 0.522 155 M N -1.174 118.421 119.600 -0.009 0.000 2.895 155 M HA 0.547 5.027 4.480 -0.000 0.000 0.271 155 M C -2.488 173.804 176.300 -0.013 0.000 1.174 155 M CA -0.863 54.432 55.300 -0.008 0.000 0.816 155 M CB 1.526 34.126 32.600 -0.001 0.000 1.647 155 M HN 0.503 nan 8.290 nan 0.000 0.506 156 D N 0.740 121.133 120.400 -0.013 0.000 2.763 156 D HA 0.763 5.403 4.640 -0.000 0.000 0.235 156 D C -1.993 174.300 176.300 -0.013 0.000 1.334 156 D CA -0.058 53.931 54.000 -0.018 0.000 0.950 156 D CB 1.528 42.314 40.800 -0.023 0.000 1.433 156 D HN 0.578 nan 8.370 nan 0.000 0.580 157 I N 2.286 122.848 120.570 -0.013 0.000 2.934 157 I HA 0.919 5.089 4.170 -0.000 0.000 0.306 157 I C -0.624 175.490 176.117 -0.005 0.000 1.110 157 I CA -0.697 60.601 61.300 -0.003 0.000 1.019 157 I CB 2.239 40.245 38.000 0.009 0.000 1.227 157 I HN 0.478 nan 8.210 nan 0.000 0.434 158 A N 2.483 125.310 122.820 0.012 0.000 2.605 158 A HA 0.825 5.145 4.320 -0.000 0.000 0.294 158 A C -1.204 176.412 177.584 0.054 0.000 1.062 158 A CA -0.619 51.435 52.037 0.029 0.000 0.682 158 A CB 1.286 20.293 19.000 0.012 0.000 1.278 158 A HN 0.961 nan 8.150 nan 0.000 0.410 159 V N -1.175 118.794 119.914 0.092 0.000 3.093 159 V HA 0.964 5.084 4.120 -0.000 0.000 0.320 159 V C -0.339 175.808 176.094 0.088 0.000 1.093 159 V CA -0.781 61.567 62.300 0.081 0.000 1.016 159 V CB 1.475 33.340 31.823 0.070 0.000 1.096 159 V HN 1.100 nan 8.190 nan 0.000 0.452 160 V N 0.486 120.437 119.914 0.061 0.000 2.760 160 V HA 0.737 4.857 4.120 -0.000 0.000 0.309 160 V C -0.128 175.988 176.094 0.036 0.000 1.077 160 V CA -0.156 62.176 62.300 0.055 0.000 0.910 160 V CB 1.764 33.614 31.823 0.044 0.000 1.008 160 V HN 1.135 nan 8.190 nan 0.000 0.424 161 T N 1.160 115.733 114.554 0.032 0.000 2.909 161 T HA 0.316 4.666 4.350 -0.000 0.000 0.299 161 T C 1.079 175.790 174.700 0.019 0.000 1.073 161 T CA 0.271 62.380 62.100 0.015 0.000 0.999 161 T CB 1.912 70.778 68.868 -0.005 0.000 1.098 161 T HN 1.016 nan 8.240 nan 0.000 0.477 162 T N 0.586 115.149 114.554 0.014 0.000 2.849 162 T HA 0.041 4.391 4.350 -0.000 0.000 0.270 162 T C 1.211 175.925 174.700 0.025 0.000 1.066 162 T CA 0.707 62.820 62.100 0.021 0.000 1.130 162 T CB -0.604 68.275 68.868 0.019 0.000 0.864 162 T HN 0.991 nan 8.240 nan 0.000 0.481 163 A N 1.725 124.557 122.820 0.020 0.000 2.583 163 A HA -0.109 4.211 4.320 -0.000 0.000 0.254 163 A C 1.175 178.776 177.584 0.027 0.000 0.960 163 A CA 0.822 52.873 52.037 0.024 0.000 0.904 163 A CB -0.311 18.691 19.000 0.004 0.000 0.827 163 A HN 0.676 nan 8.150 nan 0.000 0.450 164 E N 0.638 120.861 120.200 0.039 0.000 2.130 164 E HA -0.045 4.305 4.350 -0.000 0.000 0.196 164 E C 0.740 177.349 176.600 0.014 0.000 0.998 164 E CA 2.036 58.457 56.400 0.036 0.000 0.806 164 E CB -0.068 29.664 29.700 0.053 0.000 0.738 164 E HN 0.868 nan 8.360 nan 0.000 0.459 165 T N -1.680 112.870 114.554 -0.007 0.000 2.693 165 T HA 0.092 4.442 4.350 -0.000 0.000 0.304 165 T C -0.706 173.947 174.700 -0.078 0.000 1.471 165 T CA -0.803 61.275 62.100 -0.037 0.000 0.993 165 T CB 0.865 69.698 68.868 -0.059 0.000 1.554 165 T HN -0.219 nan 8.240 nan 0.000 0.496 166 D N 0.674 120.992 120.400 -0.136 0.000 2.390 166 D HA -0.019 4.621 4.640 -0.000 0.000 0.235 166 D C 1.300 177.390 176.300 -0.350 0.000 1.040 166 D CA 0.711 54.567 54.000 -0.240 0.000 0.923 166 D CB 0.289 40.845 40.800 -0.406 0.000 0.886 166 D HN 0.520 nan 8.370 nan 0.000 0.532 167 E N 0.169 120.228 120.200 -0.236 0.000 2.112 167 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 167 E C 1.334 177.855 176.600 -0.132 0.000 0.979 167 E CA 0.638 56.921 56.400 -0.196 0.000 0.814 167 E CB 0.269 29.878 29.700 -0.151 0.000 0.762 167 E HN 0.057 nan 8.360 nan 0.000 0.460 168 E N 0.035 120.184 120.200 -0.084 0.000 2.400 168 E HA 0.098 4.448 4.350 -0.000 0.000 0.195 168 E C 1.502 178.070 176.600 -0.053 0.000 1.012 168 E CA 0.451 56.833 56.400 -0.030 0.000 0.875 168 E CB 0.234 29.958 29.700 0.039 0.000 0.859 168 E HN 0.205 nan 8.360 nan 0.000 0.498 169 A N 1.257 124.015 122.820 -0.104 0.000 1.930 169 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 169 A C 2.074 179.538 177.584 -0.200 0.000 1.175 169 A CA 1.651 53.578 52.037 -0.182 0.000 0.627 169 A CB -0.420 18.435 19.000 -0.240 0.000 0.815 169 A HN 0.251 nan 8.150 nan 0.000 0.443 170 R N -0.683 119.734 120.500 -0.138 0.000 2.275 170 R HA 0.315 4.655 4.340 -0.000 0.000 0.199 170 R C 1.858 178.144 176.300 -0.022 0.000 0.989 170 R CA 1.071 57.136 56.100 -0.058 0.000 1.016 170 R CB -0.400 29.885 30.300 -0.024 0.000 0.918 170 R HN 0.256 nan 8.270 nan 0.000 0.473 171 A N 2.177 124.976 122.820 -0.034 0.000 1.933 171 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 171 A C 2.145 179.737 177.584 0.014 0.000 1.175 171 A CA 1.339 53.373 52.037 -0.006 0.000 0.628 171 A CB -0.313 18.703 19.000 0.026 0.000 0.814 171 A HN 0.445 nan 8.150 nan 0.000 0.444 172 L N -0.996 120.239 121.223 0.019 0.000 2.313 172 L HA 0.102 4.442 4.340 -0.000 0.000 0.214 172 L C 2.001 178.938 176.870 0.112 0.000 1.119 172 L CA 1.461 56.336 54.840 0.057 0.000 0.809 172 L CB -1.326 40.772 42.059 0.065 0.000 0.933 172 L HN 0.306 nan 8.230 nan 0.000 0.449 173 L N 0.288 121.590 121.223 0.131 0.000 1.956 173 L HA -0.136 4.204 4.340 -0.000 0.000 0.216 173 L C 2.148 178.997 176.870 -0.036 0.000 1.073 173 L CA 2.150 57.158 54.840 0.280 0.000 0.762 173 L CB -1.492 40.682 42.059 0.192 0.000 0.889 173 L HN 0.385 nan 8.230 nan 0.000 0.433 174 E N -0.855 119.319 120.200 -0.044 0.000 2.465 174 E HA 0.050 4.400 4.350 -0.000 0.000 0.191 174 E C 2.022 178.552 176.600 -0.117 0.000 1.053 174 E CA -0.093 56.243 56.400 -0.107 0.000 0.869 174 E CB -0.025 29.656 29.700 -0.032 0.000 0.977 174 E HN 0.638 nan 8.360 nan 0.000 0.483 175 L N 0.444 121.606 121.223 -0.101 0.000 2.046 175 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 175 L C 1.688 178.487 176.870 -0.117 0.000 1.077 175 L CA 1.510 56.312 54.840 -0.064 0.000 0.747 175 L CB 0.115 42.170 42.059 -0.008 0.000 0.896 175 L HN 0.299 nan 8.230 nan 0.000 0.432 176 L N -5.538 115.531 121.223 -0.256 0.000 2.993 176 L HA 0.617 4.957 4.340 -0.000 0.000 0.264 176 L C 0.830 177.409 176.870 -0.485 0.000 1.154 176 L CA 0.174 54.833 54.840 -0.301 0.000 0.972 176 L CB 0.621 42.547 42.059 -0.220 0.000 1.373 176 L HN 0.170 nan 8.230 nan 0.000 0.564 177 G N -0.009 108.357 108.800 -0.722 0.000 2.419 177 G HA2 0.056 4.016 3.960 -0.000 0.000 0.061 177 G HA3 0.056 4.016 3.960 -0.000 0.000 0.061 177 G C -0.702 173.870 174.900 -0.547 0.000 0.907 177 G CA -0.199 44.532 45.100 -0.615 0.000 1.174 177 G HN 0.052 nan 8.290 nan 0.000 0.468 178 F N 2.243 122.173 119.950 -0.034 0.000 2.729 178 F HA -0.090 4.437 4.527 -0.000 0.000 0.208 178 F C -1.654 174.126 175.800 -0.033 0.000 1.040 178 F CA -0.166 57.808 58.000 -0.043 0.000 0.844 178 F CB -2.664 36.323 39.000 -0.022 0.000 0.704 178 F HN 0.271 nan 8.300 nan 0.000 0.849 179 P HA -0.115 nan 4.420 nan 0.000 0.266 179 P C 0.312 177.695 177.300 0.137 0.000 1.186 179 P CA -0.078 63.063 63.100 0.068 0.000 0.767 179 P CB 0.573 32.280 31.700 0.012 0.000 0.820 180 F N 3.564 123.536 119.950 0.037 0.000 2.571 180 F HA 0.012 4.539 4.527 -0.000 0.000 0.390 180 F C 1.603 177.417 175.800 0.023 0.000 1.043 180 F CA -0.198 57.831 58.000 0.048 0.000 1.164 180 F CB -0.192 38.836 39.000 0.046 0.000 1.049 180 F HN 0.306 nan 8.300 nan 0.000 0.552 181 R N 6.262 126.933 120.500 0.285 0.000 4.478 181 R HA -0.129 4.211 4.340 -0.000 0.000 0.228 181 R C -0.244 176.181 176.300 0.208 0.000 0.457 181 R CA 0.619 56.833 56.100 0.191 0.000 0.951 181 R CB -0.477 29.889 30.300 0.110 0.000 0.917 181 R HN 0.755 nan 8.270 nan 0.000 0.295 182 K N 0.000 120.475 120.400 0.125 0.000 2.780 182 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 182 K CA 0.000 56.330 56.287 0.072 0.000 0.838 182 K CB 0.000 32.529 32.500 0.049 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543