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 3m3y_1_E DATA FIRST_RESID 2 DATA SEQUENCE DQENERNISR LWRAFRTVKE MVKDRGYFIT QEEVELPLED FKAKYCDSMG DATA SEQUENCE RPQRKMMSFQ ANPTEESISK FPDMGSLWVE FCDEPSVGVK TMKTFVIHIQ DATA SEQUENCE EKNFQTGIFV YQNNITPSAM KLVPSIPPAT IETFNEAALV VNITHHELVP DATA SEQUENCE KHIRLSSDEK RELLKRYRLK ESQLPRIQRA DPVALYLGLK RGEVVKIIRK DATA SEQUENCE SETSGRYASY RICM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.303 176.300 0.005 0.000 2.045 2 D CA 0.000 54.002 54.000 0.003 0.000 0.868 2 D CB 0.000 40.801 40.800 0.002 0.000 0.688 3 Q N 0.858 120.661 119.800 0.005 0.000 2.146 3 Q HA -0.327 4.013 4.340 -0.000 0.000 0.412 3 Q C 1.124 177.129 176.000 0.008 0.000 0.668 3 Q CA 2.497 58.304 55.803 0.006 0.000 0.931 3 Q CB -1.526 27.215 28.738 0.005 0.000 2.824 3 Q HN 0.433 nan 8.270 nan 0.000 0.873 4 E N 0.307 120.512 120.200 0.008 0.000 2.049 4 E HA -0.212 4.138 4.350 -0.000 0.000 0.198 4 E C 1.681 178.288 176.600 0.012 0.000 1.007 4 E CA 1.568 57.973 56.400 0.009 0.000 0.809 4 E CB -0.439 29.266 29.700 0.008 0.000 0.749 4 E HN 0.465 nan 8.360 nan 0.000 0.450 5 N N 0.407 119.114 118.700 0.011 0.000 2.111 5 N HA -0.236 4.503 4.740 -0.000 0.000 0.197 5 N C 1.559 177.081 175.510 0.019 0.000 1.011 5 N CA 1.358 54.416 53.050 0.014 0.000 0.880 5 N CB -0.143 38.350 38.487 0.010 0.000 1.031 5 N HN 0.198 nan 8.380 nan 0.000 0.444 6 E N 0.291 120.502 120.200 0.018 0.000 2.150 6 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 6 E C 2.083 178.701 176.600 0.031 0.000 0.985 6 E CA 0.547 56.961 56.400 0.023 0.000 0.814 6 E CB 0.019 29.729 29.700 0.018 0.000 0.752 6 E HN 0.409 nan 8.360 nan 0.000 0.466 7 R N 0.365 120.880 120.500 0.025 0.000 2.052 7 R HA -0.030 4.310 4.340 -0.000 0.000 0.226 7 R C 2.125 178.439 176.300 0.024 0.000 1.145 7 R CA 1.093 57.208 56.100 0.026 0.000 0.952 7 R CB -0.151 30.159 30.300 0.017 0.000 0.847 7 R HN 0.113 nan 8.270 nan 0.000 0.431 8 N N 0.990 119.702 118.700 0.019 0.000 2.089 8 N HA -0.251 4.489 4.740 -0.000 0.000 0.198 8 N C 1.776 177.300 175.510 0.024 0.000 1.017 8 N CA 1.549 54.609 53.050 0.017 0.000 0.880 8 N CB -0.405 38.092 38.487 0.017 0.000 1.042 8 N HN 0.127 nan 8.380 nan 0.000 0.446 9 I N 0.623 121.217 120.570 0.040 0.000 2.099 9 I HA -0.228 3.942 4.170 -0.000 0.000 0.239 9 I C 2.569 178.723 176.117 0.062 0.000 1.066 9 I CA 1.255 62.596 61.300 0.068 0.000 1.324 9 I CB -0.487 37.561 38.000 0.080 0.000 1.037 9 I HN 0.077 nan 8.210 nan 0.000 0.401 10 S N -0.181 115.564 115.700 0.075 0.000 2.368 10 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 10 S C 2.177 176.820 174.600 0.072 0.000 1.029 10 S CA 1.065 59.347 58.200 0.137 0.000 0.988 10 S CB -0.184 63.098 63.200 0.136 0.000 0.838 10 S HN 0.304 nan 8.310 nan 0.000 0.462 11 R N 0.140 120.649 120.500 0.015 0.000 2.148 11 R HA 0.004 4.344 4.340 -0.000 0.000 0.227 11 R C 2.050 178.316 176.300 -0.057 0.000 1.103 11 R CA 1.027 57.109 56.100 -0.031 0.000 0.983 11 R CB -0.300 29.987 30.300 -0.021 0.000 0.874 11 R HN 0.331 nan 8.270 nan 0.000 0.451 12 L N -0.316 120.877 121.223 -0.050 0.000 2.209 12 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 12 L C 1.845 178.561 176.870 -0.257 0.000 1.094 12 L CA 1.216 55.995 54.840 -0.101 0.000 0.790 12 L CB -0.502 41.519 42.059 -0.063 0.000 0.932 12 L HN 0.180 nan 8.230 nan 0.000 0.447 13 W N 1.215 122.172 121.300 -0.572 0.000 2.329 13 W HA -0.217 4.443 4.660 0.000 0.000 0.324 13 W C 2.594 178.891 176.519 -0.371 0.000 1.222 13 W CA 2.090 58.920 57.345 -0.859 0.000 1.270 13 W CB -0.557 28.501 29.460 -0.670 0.000 1.167 13 W HN 0.047 nan 8.180 nan 0.000 0.467 14 R N 0.158 120.358 120.500 -0.499 0.000 2.103 14 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 14 R C 2.322 178.411 176.300 -0.351 0.000 1.142 14 R CA 1.915 57.655 56.100 -0.600 0.000 0.960 14 R CB -1.350 28.715 30.300 -0.392 0.000 0.858 14 R HN 0.321 nan 8.270 nan 0.000 0.439 15 A N 0.801 123.511 122.820 -0.184 0.000 1.972 15 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 15 A C 1.922 179.514 177.584 0.013 0.000 1.169 15 A CA 1.076 53.073 52.037 -0.067 0.000 0.635 15 A CB -0.545 18.461 19.000 0.010 0.000 0.810 15 A HN 0.330 nan 8.150 nan 0.000 0.446 16 F N 0.444 120.280 119.950 -0.189 0.000 2.060 16 F HA -0.106 4.421 4.527 -0.000 0.000 0.295 16 F C 2.360 178.081 175.800 -0.132 0.000 1.120 16 F CA 1.912 59.844 58.000 -0.115 0.000 1.205 16 F CB -0.479 38.356 39.000 -0.275 0.000 0.986 16 F HN 0.195 nan 8.300 nan 0.000 0.470 17 R N -0.404 119.933 120.500 -0.272 0.000 2.119 17 R HA -0.194 4.146 4.340 -0.000 0.000 0.246 17 R C 2.027 178.147 176.300 -0.300 0.000 1.146 17 R CA 2.179 58.066 56.100 -0.355 0.000 0.962 17 R CB -0.789 29.223 30.300 -0.479 0.000 0.863 17 R HN 0.314 nan 8.270 nan 0.000 0.442 18 T N 0.199 114.597 114.554 -0.259 0.000 2.867 18 T HA -0.045 4.305 4.350 -0.000 0.000 0.268 18 T C 1.760 176.357 174.700 -0.171 0.000 1.057 18 T CA 1.156 63.139 62.100 -0.196 0.000 1.136 18 T CB 0.023 68.798 68.868 -0.155 0.000 0.874 18 T HN 0.062 nan 8.240 nan 0.000 0.466 19 V N 1.911 121.714 119.914 -0.185 0.000 2.343 19 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 19 V C 2.410 178.380 176.094 -0.207 0.000 1.051 19 V CA 1.566 63.742 62.300 -0.206 0.000 1.036 19 V CB -0.493 31.270 31.823 -0.100 0.000 0.654 19 V HN 0.530 nan 8.190 nan 0.000 0.451 20 K N 0.245 120.507 120.400 -0.230 0.000 1.985 20 K HA -0.221 4.099 4.320 -0.000 0.000 0.210 20 K C 2.102 178.615 176.600 -0.145 0.000 1.047 20 K CA 1.826 58.000 56.287 -0.188 0.000 0.932 20 K CB -0.397 31.919 32.500 -0.307 0.000 0.716 20 K HN 0.472 nan 8.250 nan 0.000 0.439 21 E N 0.769 120.886 120.200 -0.138 0.000 2.233 21 E HA -0.226 4.124 4.350 -0.000 0.000 0.199 21 E C 1.961 178.538 176.600 -0.038 0.000 1.004 21 E CA 1.446 57.809 56.400 -0.061 0.000 0.819 21 E CB -0.128 29.536 29.700 -0.060 0.000 0.738 21 E HN 0.337 nan 8.360 nan 0.000 0.478 22 M N -0.138 119.361 119.600 -0.169 0.000 2.287 22 M HA -0.081 4.398 4.480 -0.000 0.000 0.266 22 M C 1.840 177.939 176.300 -0.336 0.000 1.079 22 M CA 1.037 56.050 55.300 -0.479 0.000 1.146 22 M CB 0.356 32.493 32.600 -0.772 0.000 1.374 22 M HN -0.022 nan 8.290 nan 0.000 0.435 23 V N 2.028 121.826 119.914 -0.194 0.000 2.283 23 V HA -0.247 3.873 4.120 -0.000 0.000 0.243 23 V C 2.384 178.525 176.094 0.079 0.000 1.039 23 V CA 2.275 64.544 62.300 -0.053 0.000 1.016 23 V CB -1.309 30.476 31.823 -0.064 0.000 0.650 23 V HN 0.622 nan 8.190 nan 0.000 0.449 24 K N 0.374 120.791 120.400 0.029 0.000 2.281 24 K HA -0.241 4.079 4.320 -0.000 0.000 0.203 24 K C 1.394 178.011 176.600 0.029 0.000 1.046 24 K CA 2.120 58.431 56.287 0.040 0.000 0.938 24 K CB -0.383 32.112 32.500 -0.009 0.000 0.737 24 K HN 0.357 nan 8.250 nan 0.000 0.458 25 D N 1.125 121.530 120.400 0.007 0.000 2.194 25 D HA -0.030 4.610 4.640 -0.000 0.000 0.204 25 D C 1.792 178.087 176.300 -0.009 0.000 0.964 25 D CA 0.794 54.812 54.000 0.030 0.000 0.846 25 D CB 0.089 40.944 40.800 0.092 0.000 0.962 25 D HN 0.307 nan 8.370 nan 0.000 0.490 26 R N -0.719 119.749 120.500 -0.054 0.000 2.189 26 R HA 0.153 4.493 4.340 -0.000 0.000 0.218 26 R C 1.478 177.637 176.300 -0.235 0.000 1.074 26 R CA 1.041 57.071 56.100 -0.116 0.000 0.991 26 R CB 0.411 30.685 30.300 -0.044 0.000 0.883 26 R HN 0.250 nan 8.270 nan 0.000 0.457 27 G N -0.658 108.037 108.800 -0.176 0.000 3.675 27 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.206 27 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.206 27 G C -0.282 174.549 174.900 -0.115 0.000 1.086 27 G CA -0.669 44.315 45.100 -0.193 0.000 0.894 27 G HN 0.171 nan 8.290 nan 0.000 0.412 28 Y N 0.945 121.269 120.300 0.040 0.000 3.073 28 Y HA 0.240 4.790 4.550 -0.000 0.000 0.343 28 Y C 0.730 176.706 175.900 0.126 0.000 1.274 28 Y CA 0.234 58.385 58.100 0.085 0.000 1.554 28 Y CB 0.201 38.686 38.460 0.041 0.000 1.250 28 Y HN 0.213 nan 8.280 nan 0.000 0.622 29 F N 4.996 125.060 119.950 0.191 0.000 2.462 29 F HA 0.406 4.932 4.527 -0.000 0.000 0.360 29 F C -0.871 174.988 175.800 0.098 0.000 1.134 29 F CA -0.868 57.203 58.000 0.117 0.000 1.148 29 F CB -0.416 38.644 39.000 0.100 0.000 1.147 29 F HN 0.263 nan 8.300 nan 0.000 0.550 30 I N 5.249 125.497 120.570 -0.538 0.000 2.500 30 I HA 0.156 4.326 4.170 -0.000 0.000 0.286 30 I C -0.068 175.719 176.117 -0.550 0.000 1.063 30 I CA -0.470 60.506 61.300 -0.540 0.000 1.062 30 I CB 2.052 39.905 38.000 -0.244 0.000 1.223 30 I HN 0.609 nan 8.210 nan 0.000 0.435 31 T N 2.554 116.760 114.554 -0.580 0.000 2.932 31 T HA 0.035 4.385 4.350 -0.000 0.000 0.312 31 T C 0.905 175.502 174.700 -0.171 0.000 1.071 31 T CA 0.109 62.013 62.100 -0.327 0.000 1.128 31 T CB 0.990 69.746 68.868 -0.186 0.000 0.984 31 T HN 0.671 nan 8.240 nan 0.000 0.549 32 Q N 1.506 121.255 119.800 -0.086 0.000 2.230 32 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 32 Q C 1.897 177.884 176.000 -0.022 0.000 0.963 32 Q CA 1.827 57.605 55.803 -0.043 0.000 0.866 32 Q CB -0.188 28.544 28.738 -0.009 0.000 0.931 32 Q HN 0.944 nan 8.270 nan 0.000 0.452 33 E N -0.000 120.190 120.200 -0.016 0.000 2.347 33 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 33 E C 1.581 178.183 176.600 0.004 0.000 1.008 33 E CA 0.886 57.289 56.400 0.005 0.000 0.852 33 E CB -0.031 29.677 29.700 0.014 0.000 0.783 33 E HN 0.563 nan 8.360 nan 0.000 0.505 34 E N 1.071 121.248 120.200 -0.037 0.000 2.072 34 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 34 E C 2.009 178.588 176.600 -0.034 0.000 0.982 34 E CA 0.840 57.211 56.400 -0.049 0.000 0.803 34 E CB 0.200 29.819 29.700 -0.135 0.000 0.755 34 E HN 0.061 nan 8.360 nan 0.000 0.453 35 V N 1.482 121.357 119.914 -0.064 0.000 2.255 35 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 35 V C 1.404 177.519 176.094 0.036 0.000 1.051 35 V CA 2.117 64.379 62.300 -0.063 0.000 1.018 35 V CB -0.491 31.290 31.823 -0.071 0.000 0.641 35 V HN 0.273 nan 8.190 nan 0.000 0.445 36 E N 0.501 120.737 120.200 0.061 0.000 2.506 36 E HA 0.027 4.377 4.350 -0.000 0.000 0.210 36 E C 0.255 176.966 176.600 0.185 0.000 1.325 36 E CA -0.243 56.231 56.400 0.123 0.000 1.273 36 E CB -0.435 29.315 29.700 0.084 0.000 1.276 36 E HN 0.431 nan 8.360 nan 0.000 0.442 37 L N 1.360 122.729 121.223 0.245 0.000 2.565 37 L HA 0.172 4.512 4.340 -0.000 0.000 0.275 37 L C -2.359 174.671 176.870 0.267 0.000 1.137 37 L CA -1.634 53.362 54.840 0.259 0.000 0.915 37 L CB 0.291 42.556 42.059 0.342 0.000 1.232 37 L HN -0.123 nan 8.230 nan 0.000 0.473 38 P HA -0.095 nan 4.420 nan 0.000 0.267 38 P C 0.506 177.585 177.300 -0.368 0.000 1.201 38 P CA -0.221 62.853 63.100 -0.042 0.000 0.775 38 P CB 0.620 32.301 31.700 -0.033 0.000 0.854 39 L N 3.113 123.818 121.223 -0.863 0.000 2.012 39 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 39 L C 2.010 178.605 176.870 -0.459 0.000 1.073 39 L CA 1.946 56.086 54.840 -1.166 0.000 0.748 39 L CB -1.283 40.059 42.059 -1.195 0.000 0.891 39 L HN 0.353 nan 8.230 nan 0.000 0.431 40 E N 0.237 120.263 120.200 -0.290 0.000 2.196 40 E HA -0.321 4.029 4.350 -0.000 0.000 0.222 40 E C 1.871 178.401 176.600 -0.118 0.000 1.072 40 E CA 2.272 58.580 56.400 -0.153 0.000 0.902 40 E CB -0.361 29.275 29.700 -0.105 0.000 0.780 40 E HN 0.673 nan 8.360 nan 0.000 0.467 41 D N -1.066 119.271 120.400 -0.105 0.000 2.162 41 D HA -0.087 4.553 4.640 -0.000 0.000 0.205 41 D C 1.885 178.173 176.300 -0.020 0.000 0.964 41 D CA 0.312 54.280 54.000 -0.052 0.000 0.847 41 D CB -0.567 40.224 40.800 -0.014 0.000 0.988 41 D HN 0.151 nan 8.370 nan 0.000 0.480 42 F N 2.521 122.373 119.950 -0.164 0.000 2.147 42 F HA -0.251 4.276 4.527 -0.000 0.000 0.301 42 F C 2.199 177.976 175.800 -0.040 0.000 1.084 42 F CA 1.560 59.508 58.000 -0.087 0.000 1.268 42 F CB 0.076 38.892 39.000 -0.306 0.000 1.009 42 F HN -0.212 nan 8.300 nan 0.000 0.486 43 K N 0.208 120.589 120.400 -0.031 0.000 1.978 43 K HA -0.208 4.112 4.320 -0.000 0.000 0.214 43 K C 2.351 178.864 176.600 -0.144 0.000 1.049 43 K CA 1.455 57.695 56.287 -0.079 0.000 0.939 43 K CB -0.694 31.775 32.500 -0.052 0.000 0.721 43 K HN 0.313 nan 8.250 nan 0.000 0.441 44 A N 1.179 123.924 122.820 -0.124 0.000 1.958 44 A HA -0.262 4.058 4.320 -0.000 0.000 0.221 44 A C 1.936 179.402 177.584 -0.196 0.000 1.178 44 A CA 2.170 54.128 52.037 -0.132 0.000 0.642 44 A CB -0.426 18.512 19.000 -0.103 0.000 0.816 44 A HN 0.344 nan 8.150 nan 0.000 0.453 45 K N -2.523 117.712 120.400 -0.275 0.000 2.116 45 K HA 0.014 4.334 4.320 -0.000 0.000 0.203 45 K C 1.253 177.452 176.600 -0.668 0.000 1.052 45 K CA 1.424 57.417 56.287 -0.490 0.000 0.952 45 K CB -0.106 32.017 32.500 -0.629 0.000 0.729 45 K HN 0.672 nan 8.250 nan 0.000 0.446 46 Y N -1.461 118.563 120.300 -0.460 0.000 2.430 46 Y HA 0.196 4.746 4.550 -0.000 0.000 0.254 46 Y C 0.313 176.011 175.900 -0.337 0.000 1.088 46 Y CA -0.752 57.056 58.100 -0.486 0.000 1.267 46 Y CB 0.710 38.637 38.460 -0.889 0.000 1.204 46 Y HN -0.160 nan 8.280 nan 0.000 0.515 47 C N 3.845 123.052 119.300 -0.154 0.000 2.322 47 C HA 0.133 4.593 4.460 -0.000 0.000 0.343 47 C C 0.592 175.536 174.990 -0.078 0.000 1.190 47 C CA -1.428 57.533 59.018 -0.095 0.000 1.704 47 C CB -1.689 26.006 27.740 -0.075 0.000 2.293 47 C HN 0.419 nan 8.230 nan 0.000 0.523 48 D N 2.220 122.586 120.400 -0.056 0.000 2.335 48 D HA -0.050 4.590 4.640 -0.000 0.000 0.236 48 D C 1.286 177.562 176.300 -0.040 0.000 1.297 48 D CA 0.690 54.662 54.000 -0.046 0.000 0.906 48 D CB 0.304 41.088 40.800 -0.026 0.000 1.164 48 D HN 0.467 nan 8.370 nan 0.000 0.469 49 S N 0.640 116.320 115.700 -0.034 0.000 2.360 49 S HA -0.442 4.028 4.470 -0.000 0.000 0.441 49 S C 1.866 176.452 174.600 -0.024 0.000 1.096 49 S CA 4.130 62.314 58.200 -0.026 0.000 2.457 49 S CB -0.921 62.269 63.200 -0.017 0.000 1.862 49 S HN 0.746 nan 8.310 nan 0.000 0.512 50 M N -1.031 118.557 119.600 -0.019 0.000 2.171 50 M HA 0.438 4.918 4.480 -0.000 0.000 0.260 50 M C 1.842 178.130 176.300 -0.020 0.000 1.087 50 M CA 1.880 57.169 55.300 -0.017 0.000 1.154 50 M CB -0.349 32.245 32.600 -0.011 0.000 1.331 50 M HN 0.577 nan 8.290 nan 0.000 0.431 51 G N -0.198 108.590 108.800 -0.020 0.000 4.511 51 G HA2 0.112 4.072 3.960 -0.000 0.000 0.220 51 G HA3 0.112 4.072 3.960 -0.000 0.000 0.220 51 G C -0.103 174.789 174.900 -0.014 0.000 0.733 51 G CA -0.671 44.417 45.100 -0.020 0.000 0.897 51 G HN 0.271 nan 8.290 nan 0.000 0.691 52 R N 1.063 121.557 120.500 -0.010 0.000 2.679 52 R HA 0.441 4.781 4.340 -0.000 0.000 0.269 52 R C -2.376 173.918 176.300 -0.009 0.000 1.076 52 R CA -1.268 54.830 56.100 -0.003 0.000 1.160 52 R CB 0.597 30.897 30.300 0.000 0.000 1.054 52 R HN 0.027 nan 8.270 nan 0.000 0.507 53 P HA 0.081 nan 4.420 nan 0.000 0.283 53 P C -1.306 175.982 177.300 -0.020 0.000 1.412 53 P CA -0.519 62.573 63.100 -0.013 0.000 0.912 53 P CB 1.199 32.910 31.700 0.020 0.000 1.132 54 Q N 3.236 123.021 119.800 -0.024 0.000 2.307 54 Q HA 0.124 4.464 4.340 -0.000 0.000 0.261 54 Q C 1.302 177.306 176.000 0.007 0.000 1.051 54 Q CA 0.379 56.182 55.803 -0.001 0.000 0.911 54 Q CB 0.239 28.976 28.738 -0.002 0.000 1.227 54 Q HN 0.289 nan 8.270 nan 0.000 0.418 55 R N 2.614 123.125 120.500 0.018 0.000 2.051 55 R HA 0.019 4.359 4.340 -0.000 0.000 0.225 55 R C 0.827 177.167 176.300 0.067 0.000 1.155 55 R CA 0.877 56.985 56.100 0.014 0.000 0.945 55 R CB 0.088 30.415 30.300 0.046 0.000 0.840 55 R HN 0.499 nan 8.270 nan 0.000 0.432 56 K N 0.555 121.022 120.400 0.112 0.000 2.640 56 K HA -0.107 4.213 4.320 -0.000 0.000 0.193 56 K C 1.545 178.252 176.600 0.178 0.000 1.036 56 K CA 0.609 56.992 56.287 0.161 0.000 0.962 56 K CB -0.022 32.578 32.500 0.166 0.000 0.791 56 K HN 0.125 nan 8.250 nan 0.000 0.491 57 M N -0.453 119.238 119.600 0.152 0.000 2.441 57 M HA 0.084 4.564 4.480 -0.000 0.000 0.244 57 M C 1.401 177.887 176.300 0.310 0.000 1.122 57 M CA 0.538 55.952 55.300 0.189 0.000 1.041 57 M CB 0.434 33.118 32.600 0.139 0.000 1.438 57 M HN 0.135 nan 8.290 nan 0.000 0.484 58 M N -1.456 118.263 119.600 0.199 0.000 2.412 58 M HA 0.113 4.593 4.480 -0.000 0.000 0.263 58 M C 0.697 177.229 176.300 0.386 0.000 1.122 58 M CA 0.238 55.631 55.300 0.155 0.000 1.179 58 M CB -0.108 32.209 32.600 -0.473 0.000 1.335 58 M HN -0.090 nan 8.290 nan 0.000 0.465 59 S N 3.341 119.211 115.700 0.283 0.000 3.364 59 S HA -0.032 4.437 4.470 -0.000 0.000 0.398 59 S C -0.236 174.190 174.600 -0.290 0.000 1.011 59 S CA 0.250 58.403 58.200 -0.078 0.000 1.756 59 S CB -1.604 61.500 63.200 -0.160 0.000 1.100 59 S HN 0.281 nan 8.310 nan 0.000 0.613 60 F N 0.774 120.554 119.950 -0.284 0.000 2.509 60 F HA 0.710 5.237 4.527 -0.000 0.000 0.334 60 F C 0.065 175.750 175.800 -0.192 0.000 1.060 60 F CA -1.610 56.337 58.000 -0.087 0.000 0.997 60 F CB 0.826 39.878 39.000 0.086 0.000 1.271 60 F HN 0.403 nan 8.300 nan 0.000 0.488 61 Q N 1.869 121.896 119.800 0.379 0.000 2.240 61 Q HA 0.874 5.214 4.340 -0.000 0.000 0.260 61 Q C -1.672 174.460 176.000 0.220 0.000 1.018 61 Q CA -1.181 54.748 55.803 0.210 0.000 0.898 61 Q CB 2.010 30.950 28.738 0.336 0.000 1.301 61 Q HN 1.122 nan 8.270 nan 0.000 0.469 62 A N 1.476 124.293 122.820 -0.005 0.000 2.587 62 A HA 0.707 5.027 4.320 -0.000 0.000 0.293 62 A C -1.602 176.035 177.584 0.089 0.000 1.087 62 A CA -0.939 51.138 52.037 0.066 0.000 0.692 62 A CB 1.768 20.745 19.000 -0.037 0.000 1.291 62 A HN 0.768 nan 8.150 nan 0.000 0.407 63 N N 0.658 119.532 118.700 0.289 0.000 2.235 63 N HA 0.534 5.274 4.740 -0.000 0.000 0.293 63 N C -3.155 172.617 175.510 0.436 0.000 1.083 63 N CA -1.263 52.006 53.050 0.365 0.000 0.801 63 N CB 2.069 40.719 38.487 0.272 0.000 1.559 63 N HN 0.239 nan 8.380 nan 0.000 0.472 64 P HA -0.040 nan 4.420 nan 0.000 0.266 64 P C 0.096 177.494 177.300 0.163 0.000 1.186 64 P CA 0.325 63.516 63.100 0.153 0.000 0.767 64 P CB 0.201 31.953 31.700 0.085 0.000 0.820 65 T N -0.911 113.726 114.554 0.138 0.000 2.860 65 T HA 0.121 4.471 4.350 -0.000 0.000 0.299 65 T C 1.150 175.885 174.700 0.058 0.000 1.045 65 T CA -0.370 61.806 62.100 0.127 0.000 1.071 65 T CB 0.611 69.576 68.868 0.162 0.000 0.985 65 T HN 0.259 nan 8.240 nan 0.000 0.537 66 E N 0.132 120.340 120.200 0.013 0.000 2.204 66 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 66 E C 2.013 178.627 176.600 0.023 0.000 0.990 66 E CA 1.147 57.550 56.400 0.006 0.000 0.821 66 E CB -0.109 29.577 29.700 -0.023 0.000 0.750 66 E HN 0.883 nan 8.360 nan 0.000 0.477 67 E N -0.660 119.562 120.200 0.036 0.000 2.150 67 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 67 E C 1.672 178.307 176.600 0.059 0.000 0.985 67 E CA 1.067 57.493 56.400 0.042 0.000 0.814 67 E CB 0.102 29.834 29.700 0.053 0.000 0.752 67 E HN 0.135 nan 8.360 nan 0.000 0.466 68 S N 0.699 116.449 115.700 0.082 0.000 2.355 68 S HA -0.100 4.370 4.470 -0.000 0.000 0.222 68 S C 1.848 176.531 174.600 0.138 0.000 1.031 68 S CA 0.538 58.825 58.200 0.145 0.000 0.993 68 S CB -0.092 63.152 63.200 0.072 0.000 0.859 68 S HN 0.286 nan 8.310 nan 0.000 0.453 69 I N 1.838 122.457 120.570 0.081 0.000 2.399 69 I HA -0.141 4.029 4.170 -0.000 0.000 0.254 69 I C 2.477 178.613 176.117 0.031 0.000 1.146 69 I CA 0.915 62.254 61.300 0.066 0.000 1.412 69 I CB -1.444 36.586 38.000 0.051 0.000 1.076 69 I HN 0.248 nan 8.210 nan 0.000 0.432 70 S N 0.562 116.266 115.700 0.008 0.000 2.363 70 S HA -0.233 4.237 4.470 -0.000 0.000 0.218 70 S C 2.098 176.643 174.600 -0.091 0.000 1.035 70 S CA 1.628 59.809 58.200 -0.031 0.000 1.043 70 S CB 0.008 63.189 63.200 -0.031 0.000 0.986 70 S HN 0.356 nan 8.310 nan 0.000 0.423 71 K N -0.642 119.653 120.400 -0.176 0.000 2.025 71 K HA -0.012 4.308 4.320 -0.000 0.000 0.207 71 K C -0.291 175.966 176.600 -0.572 0.000 1.049 71 K CA 0.969 56.981 56.287 -0.458 0.000 0.933 71 K CB -0.067 31.980 32.500 -0.754 0.000 0.714 71 K HN 0.343 nan 8.250 nan 0.000 0.438 72 F N 0.722 120.665 119.950 -0.011 0.000 2.366 72 F HA 0.258 4.785 4.527 -0.000 0.000 0.366 72 F C -2.069 173.727 175.800 -0.007 0.000 1.096 72 F CA -2.330 55.664 58.000 -0.011 0.000 1.060 72 F CB 1.649 40.631 39.000 -0.030 0.000 1.282 72 F HN -0.066 nan 8.300 nan 0.000 0.450 73 P HA 0.152 nan 4.420 nan 0.000 0.263 73 P C -0.052 177.303 177.300 0.093 0.000 1.448 73 P CA 0.304 63.456 63.100 0.087 0.000 0.983 73 P CB 0.450 32.177 31.700 0.045 0.000 1.481 74 D N -1.545 118.927 120.400 0.120 0.000 2.498 74 D HA 0.095 4.735 4.640 -0.000 0.000 0.223 74 D C 0.693 177.056 176.300 0.104 0.000 1.125 74 D CA 0.042 54.102 54.000 0.101 0.000 0.835 74 D CB 0.337 41.195 40.800 0.096 0.000 1.086 74 D HN 0.208 nan 8.370 nan 0.000 0.510 75 M N 1.584 121.247 119.600 0.105 0.000 2.219 75 M HA 0.385 4.865 4.480 -0.000 0.000 0.353 75 M C 0.053 176.429 176.300 0.127 0.000 1.304 75 M CA 0.795 56.137 55.300 0.070 0.000 1.115 75 M CB 0.605 33.159 32.600 -0.077 0.000 1.664 75 M HN 0.094 nan 8.290 nan 0.000 0.459 76 G N 1.369 110.311 108.800 0.236 0.000 2.428 76 G HA2 0.390 4.350 3.960 -0.000 0.000 0.304 76 G HA3 0.390 4.350 3.960 -0.000 0.000 0.304 76 G C -0.967 174.147 174.900 0.356 0.000 1.303 76 G CA -0.327 44.948 45.100 0.291 0.000 0.825 76 G HN 1.197 nan 8.290 nan 0.000 0.484 77 S N -1.820 114.059 115.700 0.298 0.000 3.964 77 S HA -0.126 4.344 4.470 -0.000 0.000 0.265 77 S C -0.287 174.374 174.600 0.101 0.000 0.774 77 S CA 0.952 59.338 58.200 0.310 0.000 1.337 77 S CB -1.098 62.384 63.200 0.470 0.000 1.768 77 S HN 1.972 nan 8.310 nan 0.000 0.414 78 L N 4.625 125.697 121.223 -0.253 0.000 2.365 78 L HA 0.830 5.170 4.340 -0.000 0.000 0.273 78 L C -0.755 175.733 176.870 -0.637 0.000 1.000 78 L CA -0.818 53.724 54.840 -0.497 0.000 0.819 78 L CB 1.504 43.017 42.059 -0.909 0.000 1.284 78 L HN 0.833 nan 8.230 nan 0.000 0.418 79 W N 7.043 127.832 121.300 -0.852 0.000 2.475 79 W HA 0.594 5.254 4.660 -0.000 0.000 0.320 79 W C -1.743 174.484 176.519 -0.486 0.000 1.022 79 W CA -0.771 56.084 57.345 -0.818 0.000 1.240 79 W CB 1.790 30.684 29.460 -0.944 0.000 1.328 79 W HN 0.310 nan 8.180 nan 0.000 0.439 80 V N 4.667 123.923 119.914 -1.096 0.000 2.644 80 V HA 0.372 4.492 4.120 -0.000 0.000 0.295 80 V C -0.489 174.860 176.094 -1.242 0.000 1.053 80 V CA -0.366 61.290 62.300 -1.074 0.000 0.987 80 V CB 1.541 32.607 31.823 -1.261 0.000 1.006 80 V HN 0.576 nan 8.190 nan 0.000 0.472 81 E N 2.096 121.798 120.200 -0.830 0.000 2.304 81 E HA 0.559 4.908 4.350 -0.000 0.000 0.277 81 E C -1.936 174.354 176.600 -0.517 0.000 0.898 81 E CA -0.462 55.584 56.400 -0.590 0.000 0.764 81 E CB 1.571 30.972 29.700 -0.497 0.000 1.216 81 E HN 0.425 nan 8.360 nan 0.000 0.419 82 F N 3.085 122.939 119.950 -0.161 0.000 2.388 82 F HA 0.371 4.898 4.527 -0.000 0.000 0.358 82 F C 0.201 175.968 175.800 -0.055 0.000 1.122 82 F CA -0.732 57.203 58.000 -0.109 0.000 1.056 82 F CB 1.151 40.102 39.000 -0.080 0.000 1.155 82 F HN 0.418 nan 8.300 nan 0.000 0.461 83 C N 3.774 123.084 119.300 0.016 0.000 2.593 83 C HA 0.151 4.611 4.460 -0.000 0.000 0.409 83 C C 1.426 176.446 174.990 0.050 0.000 1.304 83 C CA -0.216 58.812 59.018 0.017 0.000 2.007 83 C CB -0.248 27.336 27.740 -0.260 0.000 2.614 83 C HN 0.971 nan 8.230 nan 0.000 0.585 84 D N 0.733 121.179 120.400 0.076 0.000 2.277 84 D HA 0.049 4.689 4.640 -0.000 0.000 0.209 84 D C 0.061 176.389 176.300 0.047 0.000 0.970 84 D CA 0.759 54.797 54.000 0.062 0.000 0.874 84 D CB 0.141 40.983 40.800 0.071 0.000 0.982 84 D HN 0.640 nan 8.370 nan 0.000 0.504 85 E N 1.850 122.082 120.200 0.054 0.000 2.265 85 E HA 0.033 4.383 4.350 -0.000 0.000 0.272 85 E C -1.426 175.186 176.600 0.019 0.000 1.067 85 E CA -1.041 55.385 56.400 0.043 0.000 0.900 85 E CB 0.946 30.684 29.700 0.064 0.000 1.017 85 E HN 0.139 nan 8.360 nan 0.000 0.431 86 P HA -0.153 nan 4.420 nan 0.000 0.212 86 P C -0.127 177.174 177.300 0.002 0.000 1.180 86 P CA 0.876 63.985 63.100 0.016 0.000 0.906 86 P CB 0.004 31.714 31.700 0.017 0.000 0.782 87 S N 0.779 116.477 115.700 -0.003 0.000 2.430 87 S HA 0.269 4.739 4.470 -0.000 0.000 0.282 87 S C 0.198 174.786 174.600 -0.021 0.000 1.186 87 S CA -0.763 57.424 58.200 -0.022 0.000 1.060 87 S CB -0.184 63.009 63.200 -0.012 0.000 0.966 87 S HN -0.056 nan 8.310 nan 0.000 0.501 88 V N 4.536 124.413 119.914 -0.062 0.000 2.304 88 V HA 0.502 4.622 4.120 -0.000 0.000 0.262 88 V C 1.304 177.392 176.094 -0.010 0.000 1.061 88 V CA -0.277 62.011 62.300 -0.020 0.000 0.872 88 V CB -0.172 31.614 31.823 -0.062 0.000 1.077 88 V HN 1.024 nan 8.190 nan 0.000 0.480 89 G N 2.289 111.101 108.800 0.020 0.000 2.485 89 G HA2 0.267 4.227 3.960 -0.000 0.000 0.260 89 G HA3 0.267 4.227 3.960 -0.000 0.000 0.260 89 G C 0.998 175.922 174.900 0.040 0.000 1.459 89 G CA -0.000 45.111 45.100 0.018 0.000 1.060 89 G HN 0.421 nan 8.290 nan 0.000 0.546 90 V N -0.154 119.780 119.914 0.034 0.000 3.141 90 V HA 0.029 4.149 4.120 -0.000 0.000 0.265 90 V C 2.437 178.561 176.094 0.050 0.000 1.126 90 V CA 1.574 63.899 62.300 0.041 0.000 1.141 90 V CB -0.503 31.337 31.823 0.028 0.000 0.743 90 V HN 0.587 nan 8.190 nan 0.000 0.492 91 K N -0.499 119.932 120.400 0.052 0.000 2.243 91 K HA -0.018 4.302 4.320 -0.000 0.000 0.201 91 K C 1.833 178.476 176.600 0.073 0.000 1.051 91 K CA 1.582 57.902 56.287 0.054 0.000 0.970 91 K CB -0.063 32.464 32.500 0.045 0.000 0.755 91 K HN 0.540 nan 8.250 nan 0.000 0.465 92 T N 0.637 115.249 114.554 0.097 0.000 3.054 92 T HA -0.003 4.347 4.350 -0.000 0.000 0.259 92 T C 1.571 176.331 174.700 0.101 0.000 1.092 92 T CA 0.292 62.466 62.100 0.123 0.000 1.121 92 T CB 0.035 69.019 68.868 0.193 0.000 0.912 92 T HN -0.011 nan 8.240 nan 0.000 0.489 93 M N 0.972 120.631 119.600 0.098 0.000 2.557 93 M HA 0.135 4.615 4.480 -0.000 0.000 0.259 93 M C 1.660 177.998 176.300 0.065 0.000 1.086 93 M CA 0.846 56.190 55.300 0.073 0.000 1.096 93 M CB -0.222 32.431 32.600 0.088 0.000 1.424 93 M HN -0.159 nan 8.290 nan 0.000 0.488 94 K N -0.449 119.989 120.400 0.063 0.000 1.973 94 K HA -0.037 4.283 4.320 -0.000 0.000 0.212 94 K C 1.821 178.466 176.600 0.074 0.000 1.047 94 K CA 2.137 58.457 56.287 0.055 0.000 0.937 94 K CB -1.433 31.096 32.500 0.048 0.000 0.721 94 K HN 0.347 nan 8.250 nan 0.000 0.440 95 T N 1.014 115.628 114.554 0.099 0.000 2.849 95 T HA -0.136 4.214 4.350 -0.000 0.000 0.270 95 T C 1.701 176.540 174.700 0.232 0.000 1.066 95 T CA 1.105 63.289 62.100 0.141 0.000 1.130 95 T CB -0.218 68.742 68.868 0.153 0.000 0.864 95 T HN 0.039 nan 8.240 nan 0.000 0.481 96 F N 1.458 121.378 119.950 -0.049 0.000 2.243 96 F HA 0.212 4.738 4.527 -0.000 0.000 0.287 96 F C 2.018 177.799 175.800 -0.031 0.000 1.067 96 F CA -0.397 57.550 58.000 -0.088 0.000 1.304 96 F CB -0.440 38.321 39.000 -0.398 0.000 1.087 96 F HN -0.131 nan 8.300 nan 0.000 0.513 97 V N 1.304 121.220 119.914 0.003 0.000 3.398 97 V HA -0.212 3.908 4.120 -0.000 0.000 0.275 97 V C 1.860 177.930 176.094 -0.040 0.000 1.207 97 V CA 1.013 63.283 62.300 -0.051 0.000 1.189 97 V CB -0.824 30.997 31.823 -0.004 0.000 0.838 97 V HN 0.393 nan 8.190 nan 0.000 0.546 98 I N -1.449 119.113 120.570 -0.013 0.000 4.338 98 I HA 0.057 4.227 4.170 -0.000 0.000 0.315 98 I C 2.014 178.121 176.117 -0.017 0.000 1.262 98 I CA 0.690 61.981 61.300 -0.014 0.000 1.298 98 I CB 0.134 38.138 38.000 0.006 0.000 1.257 98 I HN 0.362 nan 8.210 nan 0.000 0.444 99 H N 1.082 120.101 119.070 -0.085 0.000 2.326 99 H HA -0.071 4.485 4.556 -0.000 0.000 0.301 99 H C 2.190 177.386 175.328 -0.221 0.000 1.081 99 H CA 2.361 58.341 56.048 -0.113 0.000 1.334 99 H CB 0.314 30.087 29.762 0.018 0.000 1.385 99 H HN 0.203 nan 8.280 nan 0.000 0.504 100 I N 0.196 120.720 120.570 -0.077 0.000 2.110 100 I HA -0.266 3.904 4.170 -0.000 0.000 0.236 100 I C 2.631 178.676 176.117 -0.120 0.000 1.068 100 I CA 1.346 62.581 61.300 -0.108 0.000 1.333 100 I CB -0.581 37.294 38.000 -0.209 0.000 1.054 100 I HN 0.342 nan 8.210 nan 0.000 0.402 101 Q N 1.039 120.772 119.800 -0.112 0.000 2.135 101 Q HA -0.358 3.982 4.340 -0.000 0.000 0.218 101 Q C 1.998 177.931 176.000 -0.113 0.000 1.058 101 Q CA 2.827 58.575 55.803 -0.092 0.000 0.926 101 Q CB -0.174 28.520 28.738 -0.073 0.000 1.065 101 Q HN 0.507 nan 8.270 nan 0.000 0.433 102 E N -0.754 119.366 120.200 -0.133 0.000 2.016 102 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 102 E C 1.942 178.403 176.600 -0.231 0.000 0.985 102 E CA 0.730 57.033 56.400 -0.162 0.000 0.802 102 E CB -0.099 29.503 29.700 -0.165 0.000 0.762 102 E HN 0.172 nan 8.360 nan 0.000 0.448 103 K N 1.119 121.330 120.400 -0.316 0.000 2.520 103 K HA -0.116 4.204 4.320 -0.000 0.000 0.197 103 K C 0.357 176.574 176.600 -0.640 0.000 1.043 103 K CA 0.202 56.166 56.287 -0.537 0.000 0.944 103 K CB -0.436 31.620 32.500 -0.739 0.000 0.770 103 K HN 0.140 nan 8.250 nan 0.000 0.480 104 N N 0.515 118.984 118.700 -0.385 0.000 2.667 104 N HA -0.220 4.520 4.740 -0.000 0.000 0.263 104 N C -0.921 174.446 175.510 -0.238 0.000 1.038 104 N CA 0.584 53.487 53.050 -0.245 0.000 0.749 104 N CB -1.366 37.020 38.487 -0.168 0.000 0.892 104 N HN 0.078 nan 8.380 nan 0.000 0.546 105 F N 0.140 120.053 119.950 -0.061 0.000 2.380 105 F HA 0.226 4.753 4.527 -0.000 0.000 0.319 105 F C 1.959 177.746 175.800 -0.021 0.000 1.113 105 F CA -0.747 57.233 58.000 -0.034 0.000 1.056 105 F CB 0.680 39.655 39.000 -0.042 0.000 1.289 105 F HN 0.063 nan 8.300 nan 0.000 0.515 106 Q N -0.070 119.870 119.800 0.234 0.000 2.339 106 Q HA 0.109 4.449 4.340 -0.000 0.000 0.205 106 Q C 0.028 176.081 176.000 0.090 0.000 0.925 106 Q CA 0.648 56.530 55.803 0.132 0.000 0.898 106 Q CB 0.257 29.079 28.738 0.140 0.000 1.013 106 Q HN 0.732 nan 8.270 nan 0.000 0.504 107 T N -2.435 112.161 114.554 0.070 0.000 2.933 107 T HA 0.734 5.084 4.350 -0.000 0.000 0.305 107 T C -0.206 174.481 174.700 -0.023 0.000 1.092 107 T CA -0.802 61.309 62.100 0.018 0.000 1.008 107 T CB 2.111 70.981 68.868 0.004 0.000 1.102 107 T HN 0.072 nan 8.240 nan 0.000 0.469 108 G N 2.216 111.010 108.800 -0.009 0.000 2.574 108 G HA2 0.584 4.544 3.960 -0.000 0.000 0.306 108 G HA3 0.584 4.544 3.960 -0.000 0.000 0.306 108 G C -0.785 174.195 174.900 0.134 0.000 1.334 108 G CA -0.703 44.404 45.100 0.012 0.000 0.954 108 G HN 0.697 nan 8.290 nan 0.000 0.500 109 I N 3.183 123.788 120.570 0.059 0.000 2.307 109 I HA 0.328 4.498 4.170 -0.000 0.000 0.289 109 I C -0.970 175.160 176.117 0.022 0.000 1.021 109 I CA -1.462 59.815 61.300 -0.037 0.000 1.224 109 I CB 1.010 38.795 38.000 -0.358 0.000 1.376 109 I HN 0.265 nan 8.210 nan 0.000 0.470 110 F N 7.496 127.406 119.950 -0.067 0.000 2.361 110 F HA 0.383 4.910 4.527 -0.000 0.000 0.364 110 F C 0.107 175.787 175.800 -0.199 0.000 1.117 110 F CA -1.225 56.649 58.000 -0.210 0.000 1.071 110 F CB 1.376 40.342 39.000 -0.057 0.000 1.188 110 F HN 0.089 nan 8.300 nan 0.000 0.464 111 V N 8.600 128.242 119.914 -0.454 0.000 2.154 111 V HA 0.070 4.190 4.120 -0.000 0.000 0.265 111 V C -0.257 175.532 176.094 -0.507 0.000 1.293 111 V CA -0.724 61.244 62.300 -0.552 0.000 1.205 111 V CB -1.727 29.592 31.823 -0.840 0.000 1.306 111 V HN 0.557 nan 8.190 nan 0.000 0.479 112 Y N 1.619 121.581 120.300 -0.563 0.000 2.330 112 Y HA 0.416 4.966 4.550 -0.000 0.000 0.341 112 Y C 1.160 176.922 175.900 -0.231 0.000 1.278 112 Y CA -0.722 57.074 58.100 -0.506 0.000 1.453 112 Y CB 0.617 38.740 38.460 -0.561 0.000 1.342 112 Y HN 0.538 nan 8.280 nan 0.000 0.590 113 Q N -0.644 119.185 119.800 0.049 0.000 2.164 113 Q HA 0.310 4.650 4.340 -0.000 0.000 0.226 113 Q C -0.273 175.787 176.000 0.100 0.000 0.813 113 Q CA -0.095 55.717 55.803 0.014 0.000 0.978 113 Q CB 0.413 29.150 28.738 -0.001 0.000 1.149 113 Q HN 0.659 nan 8.270 nan 0.000 0.489 114 N N 0.744 119.566 118.700 0.203 0.000 3.326 114 N HA 0.123 4.863 4.740 -0.000 0.000 0.234 114 N C -0.579 175.022 175.510 0.151 0.000 1.050 114 N CA 1.103 54.235 53.050 0.136 0.000 1.141 114 N CB 0.637 39.154 38.487 0.050 0.000 1.551 114 N HN 0.349 nan 8.380 nan 0.000 0.630 115 N N -0.405 118.271 118.700 -0.039 0.000 2.927 115 N HA 0.248 4.988 4.740 -0.000 0.000 0.248 115 N C -1.700 173.474 175.510 -0.561 0.000 1.443 115 N CA -0.517 52.352 53.050 -0.300 0.000 0.870 115 N CB 1.107 39.522 38.487 -0.121 0.000 1.444 115 N HN -0.146 nan 8.380 nan 0.000 0.519 116 I N 1.410 121.621 120.570 -0.599 0.000 2.361 116 I HA 0.191 4.361 4.170 -0.000 0.000 0.282 116 I C 0.370 176.376 176.117 -0.184 0.000 1.075 116 I CA -0.310 60.753 61.300 -0.395 0.000 1.205 116 I CB -0.214 37.554 38.000 -0.388 0.000 1.406 116 I HN 0.703 nan 8.210 nan 0.000 0.481 117 T N 4.152 118.631 114.554 -0.124 0.000 2.754 117 T HA 0.147 4.497 4.350 -0.000 0.000 0.282 117 T C -1.445 173.229 174.700 -0.044 0.000 0.923 117 T CA -1.193 60.865 62.100 -0.069 0.000 1.164 117 T CB 0.296 69.135 68.868 -0.048 0.000 0.873 117 T HN 0.284 nan 8.240 nan 0.000 0.537 118 P HA -0.206 nan 4.420 nan 0.000 0.226 118 P C 1.137 178.430 177.300 -0.011 0.000 1.156 118 P CA 1.214 64.300 63.100 -0.023 0.000 0.855 118 P CB -0.075 31.614 31.700 -0.018 0.000 0.764 119 S N -2.830 112.865 115.700 -0.009 0.000 2.634 119 S HA 0.310 4.780 4.470 -0.000 0.000 0.221 119 S C 1.503 176.107 174.600 0.007 0.000 0.952 119 S CA 0.419 58.619 58.200 0.000 0.000 0.930 119 S CB -0.171 63.030 63.200 0.002 0.000 0.780 119 S HN 0.190 nan 8.310 nan 0.000 0.498 120 A N 0.823 123.645 122.820 0.003 0.000 1.984 120 A HA 0.348 4.667 4.320 -0.000 0.000 0.203 120 A C 1.753 179.354 177.584 0.028 0.000 1.292 120 A CA 0.115 52.163 52.037 0.019 0.000 0.782 120 A CB -0.276 18.728 19.000 0.007 0.000 0.924 120 A HN 0.438 nan 8.150 nan 0.000 0.475 121 M N -0.459 119.148 119.600 0.011 0.000 2.557 121 M HA -0.061 4.419 4.480 -0.000 0.000 0.259 121 M C 1.908 178.220 176.300 0.020 0.000 1.086 121 M CA 1.000 56.311 55.300 0.019 0.000 1.096 121 M CB -0.121 32.481 32.600 0.002 0.000 1.424 121 M HN 0.359 nan 8.290 nan 0.000 0.488 122 K N 1.716 122.125 120.400 0.014 0.000 2.015 122 K HA -0.182 4.138 4.320 -0.000 0.000 0.220 122 K C 1.185 177.797 176.600 0.019 0.000 1.055 122 K CA 1.670 57.965 56.287 0.014 0.000 0.951 122 K CB -0.383 32.125 32.500 0.012 0.000 0.725 122 K HN 0.487 nan 8.250 nan 0.000 0.449 123 L N -2.127 119.111 121.223 0.025 0.000 2.984 123 L HA 0.328 4.668 4.340 -0.000 0.000 0.246 123 L C 0.855 177.746 176.870 0.034 0.000 1.268 123 L CA -0.447 54.408 54.840 0.026 0.000 1.054 123 L CB 0.796 42.869 42.059 0.023 0.000 1.393 123 L HN -0.150 nan 8.230 nan 0.000 0.532 124 V N 0.586 120.526 119.914 0.043 0.000 2.300 124 V HA 0.064 4.184 4.120 -0.000 0.000 0.241 124 V C -1.123 174.994 176.094 0.040 0.000 1.034 124 V CA 1.063 63.396 62.300 0.055 0.000 1.021 124 V CB -0.719 31.152 31.823 0.081 0.000 0.662 124 V HN 0.529 nan 8.190 nan 0.000 0.458 125 P HA 0.228 nan 4.420 nan 0.000 0.226 125 P C -0.164 177.148 177.300 0.019 0.000 1.832 125 P CA 0.432 63.548 63.100 0.027 0.000 1.092 125 P CB 0.295 32.011 31.700 0.027 0.000 1.873 126 S N 0.705 116.413 115.700 0.015 0.000 2.760 126 S HA 0.119 4.589 4.470 -0.000 0.000 0.263 126 S C 0.491 175.094 174.600 0.005 0.000 1.007 126 S CA -0.419 57.787 58.200 0.010 0.000 1.358 126 S CB -0.184 63.022 63.200 0.009 0.000 1.228 126 S HN 0.249 nan 8.310 nan 0.000 0.684 127 I N 0.857 121.429 120.570 0.003 0.000 2.692 127 I HA 0.604 4.774 4.170 -0.000 0.000 0.285 127 I C -3.274 172.842 176.117 -0.002 0.000 1.191 127 I CA -2.346 58.952 61.300 -0.005 0.000 1.128 127 I CB -0.490 37.500 38.000 -0.016 0.000 1.585 127 I HN -0.188 nan 8.210 nan 0.000 0.558 128 P HA 0.479 nan 4.420 nan 0.000 0.276 128 P C -1.994 175.309 177.300 0.005 0.000 1.252 128 P CA -0.875 62.230 63.100 0.007 0.000 0.802 128 P CB 0.006 31.711 31.700 0.009 0.000 1.035 129 P HA 0.186 nan 4.420 nan 0.000 0.240 129 P C 0.054 177.369 177.300 0.024 0.000 1.190 129 P CA 0.212 63.324 63.100 0.019 0.000 0.781 129 P CB 0.051 31.765 31.700 0.023 0.000 0.931 130 A N 0.297 123.130 122.820 0.022 0.000 2.425 130 A HA 0.452 4.772 4.320 -0.000 0.000 0.249 130 A C 0.341 177.938 177.584 0.023 0.000 1.084 130 A CA 0.380 52.434 52.037 0.029 0.000 0.781 130 A CB -0.145 18.871 19.000 0.027 0.000 1.019 130 A HN 0.148 nan 8.150 nan 0.000 0.490 131 T N 1.647 116.220 114.554 0.031 0.000 2.932 131 T HA 0.658 5.008 4.350 -0.000 0.000 0.289 131 T C -0.189 174.533 174.700 0.037 0.000 1.039 131 T CA -0.325 61.795 62.100 0.033 0.000 1.024 131 T CB 1.209 70.101 68.868 0.041 0.000 1.090 131 T HN 0.458 nan 8.240 nan 0.000 0.496 132 I N 1.395 121.996 120.570 0.052 0.000 2.530 132 I HA 0.399 4.569 4.170 -0.000 0.000 0.297 132 I C -0.233 175.962 176.117 0.130 0.000 1.011 132 I CA -0.808 60.544 61.300 0.088 0.000 1.107 132 I CB 1.857 39.913 38.000 0.092 0.000 1.285 132 I HN 0.630 nan 8.210 nan 0.000 0.436 133 E N 3.608 123.920 120.200 0.187 0.000 2.224 133 E HA 0.351 4.701 4.350 -0.000 0.000 0.265 133 E C -0.844 175.975 176.600 0.366 0.000 0.878 133 E CA -0.748 55.802 56.400 0.250 0.000 0.759 133 E CB 2.358 32.252 29.700 0.323 0.000 1.164 133 E HN 0.589 nan 8.360 nan 0.000 0.414 134 T N 0.190 114.931 114.554 0.312 0.000 2.907 134 T HA 0.637 4.987 4.350 -0.000 0.000 0.284 134 T C -0.774 174.110 174.700 0.308 0.000 1.004 134 T CA -0.414 61.920 62.100 0.391 0.000 1.063 134 T CB 0.362 69.440 68.868 0.351 0.000 0.992 134 T HN 0.296 nan 8.240 nan 0.000 0.483 135 F N 2.364 122.301 119.950 -0.020 0.000 2.573 135 F HA 0.403 4.930 4.527 -0.000 0.000 0.316 135 F C 0.000 175.362 175.800 -0.730 0.000 1.148 135 F CA -1.183 56.673 58.000 -0.240 0.000 0.940 135 F CB 1.963 40.824 39.000 -0.232 0.000 1.214 135 F HN 0.627 nan 8.300 nan 0.000 0.448 136 N N 2.707 121.050 118.700 -0.596 0.000 2.497 136 N HA 0.013 4.753 4.740 -0.000 0.000 0.268 136 N C 1.209 176.461 175.510 -0.429 0.000 1.171 136 N CA 0.540 53.072 53.050 -0.864 0.000 0.948 136 N CB 0.729 39.011 38.487 -0.341 0.000 1.069 136 N HN 0.734 nan 8.380 nan 0.000 0.460 137 E N 2.589 122.537 120.200 -0.420 0.000 2.169 137 E HA -0.299 4.051 4.350 -0.000 0.000 0.202 137 E C 0.981 177.517 176.600 -0.107 0.000 1.016 137 E CA 1.745 58.035 56.400 -0.183 0.000 0.817 137 E CB -0.049 29.580 29.700 -0.118 0.000 0.736 137 E HN 0.749 nan 8.360 nan 0.000 0.462 138 A N 0.461 123.218 122.820 -0.106 0.000 2.067 138 A HA 0.095 4.414 4.320 -0.000 0.000 0.217 138 A C 2.167 179.717 177.584 -0.056 0.000 1.156 138 A CA 1.104 53.102 52.037 -0.065 0.000 0.683 138 A CB -0.116 18.854 19.000 -0.049 0.000 0.808 138 A HN 0.272 nan 8.150 nan 0.000 0.455 139 A N -0.785 121.998 122.820 -0.062 0.000 2.239 139 A HA 0.290 4.610 4.320 -0.000 0.000 0.209 139 A C 1.545 179.134 177.584 0.009 0.000 1.171 139 A CA 0.946 52.963 52.037 -0.033 0.000 0.768 139 A CB -0.360 18.610 19.000 -0.050 0.000 0.790 139 A HN 0.475 nan 8.150 nan 0.000 0.478 140 L N -1.779 119.440 121.223 -0.007 0.000 3.086 140 L HA 0.103 4.443 4.340 -0.000 0.000 0.274 140 L C 1.450 178.285 176.870 -0.060 0.000 1.184 140 L CA -0.049 54.786 54.840 -0.009 0.000 1.002 140 L CB 0.425 42.479 42.059 -0.008 0.000 1.383 140 L HN 0.073 nan 8.230 nan 0.000 0.582 141 V N 0.016 119.890 119.914 -0.067 0.000 2.720 141 V HA -0.083 4.037 4.120 -0.000 0.000 0.256 141 V C 0.913 176.937 176.094 -0.116 0.000 1.082 141 V CA 0.939 63.181 62.300 -0.097 0.000 1.101 141 V CB -0.196 31.581 31.823 -0.076 0.000 0.693 141 V HN 0.133 nan 8.190 nan 0.000 0.479 142 V N 0.353 120.212 119.914 -0.091 0.000 2.656 142 V HA 0.358 4.478 4.120 -0.000 0.000 0.307 142 V C -0.161 175.868 176.094 -0.108 0.000 1.051 142 V CA -0.922 61.320 62.300 -0.097 0.000 0.893 142 V CB 1.956 33.746 31.823 -0.054 0.000 0.999 142 V HN 0.307 nan 8.190 nan 0.000 0.426 143 N N 3.402 121.997 118.700 -0.175 0.000 2.405 143 N HA 0.124 4.864 4.740 -0.000 0.000 0.260 143 N C 1.187 176.593 175.510 -0.172 0.000 1.152 143 N CA -0.077 52.836 53.050 -0.228 0.000 0.948 143 N CB 1.166 39.339 38.487 -0.522 0.000 1.111 143 N HN 0.852 nan 8.380 nan 0.000 0.485 144 I N 2.145 122.612 120.570 -0.171 0.000 2.454 144 I HA -0.172 3.998 4.170 -0.000 0.000 0.254 144 I C 1.623 177.651 176.117 -0.149 0.000 1.156 144 I CA 1.548 62.761 61.300 -0.145 0.000 1.433 144 I CB -0.197 37.706 38.000 -0.161 0.000 1.082 144 I HN 0.468 nan 8.210 nan 0.000 0.432 145 T N -3.029 111.360 114.554 -0.274 0.000 3.065 145 T HA 0.004 4.354 4.350 -0.000 0.000 0.252 145 T C 1.509 176.246 174.700 0.062 0.000 1.099 145 T CA 0.408 62.393 62.100 -0.191 0.000 1.063 145 T CB -0.577 68.043 68.868 -0.413 0.000 0.948 145 T HN 0.421 nan 8.240 nan 0.000 0.506 146 H N 0.538 119.562 119.070 -0.078 0.000 2.559 146 H HA 0.233 4.788 4.556 -0.000 0.000 0.273 146 H C 0.452 175.771 175.328 -0.015 0.000 1.000 146 H CA -0.152 55.871 56.048 -0.041 0.000 1.195 146 H CB -0.699 29.034 29.762 -0.048 0.000 1.368 146 H HN 0.672 nan 8.280 nan 0.000 0.592 147 H N 0.446 119.540 119.070 0.040 0.000 2.646 147 H HA 0.033 4.589 4.556 -0.000 0.000 0.325 147 H C 1.332 176.657 175.328 -0.005 0.000 1.075 147 H CA -0.063 55.989 56.048 0.006 0.000 1.421 147 H CB 0.708 30.462 29.762 -0.013 0.000 1.461 147 H HN 0.187 nan 8.280 nan 0.000 0.525 148 E N 2.932 122.948 120.200 -0.306 0.000 2.181 148 E HA -0.321 4.029 4.350 -0.000 0.000 0.225 148 E C 1.708 178.361 176.600 0.089 0.000 1.073 148 E CA 2.243 58.566 56.400 -0.129 0.000 0.916 148 E CB -0.044 29.510 29.700 -0.243 0.000 0.793 148 E HN 0.703 nan 8.360 nan 0.000 0.472 149 L N 0.538 121.964 121.223 0.338 0.000 2.291 149 L HA -0.069 4.271 4.340 -0.000 0.000 0.214 149 L C 0.578 177.529 176.870 0.136 0.000 1.120 149 L CA 0.083 55.051 54.840 0.214 0.000 0.799 149 L CB 0.134 42.306 42.059 0.188 0.000 0.925 149 L HN -0.055 nan 8.230 nan 0.000 0.446 150 V N 1.075 121.084 119.914 0.158 0.000 2.405 150 V HA 0.177 4.297 4.120 -0.000 0.000 0.264 150 V C -1.769 174.381 176.094 0.093 0.000 1.048 150 V CA -1.627 60.736 62.300 0.105 0.000 0.966 150 V CB -0.336 31.532 31.823 0.074 0.000 1.015 150 V HN 0.058 nan 8.190 nan 0.000 0.477 151 P HA 0.222 nan 4.420 nan 0.000 0.274 151 P C -0.635 176.705 177.300 0.066 0.000 1.246 151 P CA -0.712 62.397 63.100 0.016 0.000 0.795 151 P CB 0.880 32.537 31.700 -0.072 0.000 1.006 152 K N 2.304 122.725 120.400 0.035 0.000 2.284 152 K HA 0.176 4.496 4.320 -0.000 0.000 0.287 152 K C -0.709 175.937 176.600 0.076 0.000 1.081 152 K CA -0.386 55.960 56.287 0.099 0.000 0.910 152 K CB -0.124 32.412 32.500 0.061 0.000 1.088 152 K HN 0.415 nan 8.250 nan 0.000 0.478 153 H N 2.826 121.887 119.070 -0.015 0.000 2.732 153 H HA 0.196 4.752 4.556 -0.000 0.000 0.351 153 H C -0.058 175.275 175.328 0.008 0.000 1.090 153 H CA -0.394 55.645 56.048 -0.015 0.000 1.431 153 H CB 0.685 30.450 29.762 0.005 0.000 1.447 153 H HN 0.438 nan 8.280 nan 0.000 0.582 154 I N 2.342 122.973 120.570 0.102 0.000 2.495 154 I HA 0.171 4.341 4.170 -0.000 0.000 0.277 154 I C 0.394 176.581 176.117 0.117 0.000 1.045 154 I CA -0.659 60.699 61.300 0.096 0.000 1.135 154 I CB 0.769 38.803 38.000 0.057 0.000 1.241 154 I HN 0.533 nan 8.210 nan 0.000 0.469 155 R N 5.554 126.133 120.500 0.132 0.000 2.549 155 R HA 0.077 4.417 4.340 -0.000 0.000 0.336 155 R C -0.459 175.988 176.300 0.245 0.000 0.891 155 R CA -0.018 56.171 56.100 0.147 0.000 1.102 155 R CB 0.187 30.525 30.300 0.063 0.000 0.899 155 R HN 0.578 nan 8.270 nan 0.000 0.407 156 L N 2.085 123.439 121.223 0.219 0.000 2.544 156 L HA 0.697 5.037 4.340 -0.000 0.000 0.256 156 L C -0.475 176.553 176.870 0.263 0.000 1.097 156 L CA -0.571 54.404 54.840 0.225 0.000 0.812 156 L CB 1.560 43.721 42.059 0.170 0.000 1.440 156 L HN 0.608 nan 8.230 nan 0.000 0.496 157 S N -2.072 113.723 115.700 0.158 0.000 2.614 157 S HA 0.557 5.027 4.470 -0.000 0.000 0.275 157 S C 0.115 174.746 174.600 0.052 0.000 1.161 157 S CA 0.003 58.290 58.200 0.146 0.000 0.969 157 S CB 1.049 64.234 63.200 -0.026 0.000 1.059 157 S HN 1.316 nan 8.310 nan 0.000 0.482 158 S N 2.017 117.762 115.700 0.075 0.000 4.148 158 S HA -0.295 4.175 4.470 -0.000 0.000 0.515 158 S C 0.965 175.576 174.600 0.018 0.000 1.828 158 S CA 2.171 60.398 58.200 0.044 0.000 4.202 158 S CB -1.792 61.427 63.200 0.033 0.000 0.562 158 S HN 0.918 nan 8.310 nan 0.000 0.454 159 D N 0.999 121.395 120.400 -0.007 0.000 2.271 159 D HA 0.149 4.789 4.640 -0.000 0.000 0.206 159 D C 1.949 178.242 176.300 -0.011 0.000 0.967 159 D CA 0.954 54.946 54.000 -0.015 0.000 0.867 159 D CB -0.297 40.484 40.800 -0.033 0.000 0.960 159 D HN 0.701 nan 8.370 nan 0.000 0.509 160 E N 1.029 121.225 120.200 -0.006 0.000 2.046 160 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 160 E C 1.977 178.595 176.600 0.031 0.000 0.982 160 E CA 0.576 56.984 56.400 0.013 0.000 0.800 160 E CB 0.189 29.908 29.700 0.031 0.000 0.756 160 E HN 0.087 nan 8.360 nan 0.000 0.449 161 K N 1.214 121.641 120.400 0.046 0.000 1.991 161 K HA -0.182 4.138 4.320 -0.000 0.000 0.212 161 K C 2.276 178.887 176.600 0.018 0.000 1.049 161 K CA 1.113 57.427 56.287 0.046 0.000 0.932 161 K CB -0.039 32.499 32.500 0.063 0.000 0.717 161 K HN -0.072 nan 8.250 nan 0.000 0.441 162 R N 0.519 121.028 120.500 0.014 0.000 2.185 162 R HA -0.218 4.122 4.340 -0.000 0.000 0.247 162 R C 2.021 178.316 176.300 -0.010 0.000 1.159 162 R CA 2.030 58.132 56.100 0.003 0.000 0.988 162 R CB -0.039 30.262 30.300 0.001 0.000 0.871 162 R HN 0.384 nan 8.270 nan 0.000 0.458 163 E N 0.011 120.201 120.200 -0.016 0.000 2.099 163 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 163 E C 1.950 178.514 176.600 -0.060 0.000 0.962 163 E CA 0.361 56.739 56.400 -0.036 0.000 0.826 163 E CB -0.300 29.380 29.700 -0.033 0.000 0.788 163 E HN 0.175 nan 8.360 nan 0.000 0.461 164 L N 0.763 121.952 121.223 -0.058 0.000 2.013 164 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 164 L C 2.133 178.989 176.870 -0.022 0.000 1.073 164 L CA 1.718 56.502 54.840 -0.093 0.000 0.753 164 L CB -0.557 41.392 42.059 -0.183 0.000 0.890 164 L HN 0.291 nan 8.230 nan 0.000 0.432 165 L N -0.208 121.006 121.223 -0.015 0.000 2.081 165 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 165 L C 2.615 179.488 176.870 0.006 0.000 1.080 165 L CA 2.099 56.944 54.840 0.008 0.000 0.754 165 L CB -0.814 41.248 42.059 0.005 0.000 0.893 165 L HN 0.523 nan 8.230 nan 0.000 0.433 166 K N -1.011 119.375 120.400 -0.023 0.000 2.284 166 K HA -0.045 4.275 4.320 -0.000 0.000 0.198 166 K C 1.987 178.550 176.600 -0.063 0.000 1.048 166 K CA 0.048 56.316 56.287 -0.031 0.000 0.987 166 K CB 0.366 32.846 32.500 -0.034 0.000 0.800 166 K HN 0.087 nan 8.250 nan 0.000 0.486 167 R N -0.570 119.855 120.500 -0.126 0.000 2.200 167 R HA -0.008 4.332 4.340 -0.000 0.000 0.208 167 R C 0.797 176.898 176.300 -0.331 0.000 1.033 167 R CA 0.935 56.885 56.100 -0.251 0.000 1.000 167 R CB -0.091 29.983 30.300 -0.377 0.000 0.906 167 R HN 0.304 nan 8.270 nan 0.000 0.462 168 Y N 1.241 121.502 120.300 -0.064 0.000 2.531 168 Y HA 0.148 4.697 4.550 -0.000 0.000 0.249 168 Y C 0.348 176.224 175.900 -0.039 0.000 1.168 168 Y CA -0.635 57.432 58.100 -0.055 0.000 1.226 168 Y CB 0.455 38.866 38.460 -0.082 0.000 1.177 168 Y HN -0.027 nan 8.280 nan 0.000 0.527 169 R N 0.071 120.615 120.500 0.073 0.000 3.266 169 R HA -0.240 4.100 4.340 -0.000 0.000 0.245 169 R C -1.186 175.143 176.300 0.049 0.000 0.941 169 R CA 0.554 56.680 56.100 0.044 0.000 0.638 169 R CB -3.026 27.290 30.300 0.027 0.000 1.019 169 R HN 0.425 nan 8.270 nan 0.000 0.462 170 L N 0.615 121.872 121.223 0.057 0.000 2.421 170 L HA 0.396 4.736 4.340 -0.000 0.000 0.263 170 L C 1.092 177.974 176.870 0.020 0.000 1.122 170 L CA -0.738 54.122 54.840 0.033 0.000 0.804 170 L CB 0.592 42.665 42.059 0.023 0.000 1.150 170 L HN 0.126 nan 8.230 nan 0.000 0.457 171 K N 0.729 121.138 120.400 0.014 0.000 2.090 171 K HA 0.221 4.541 4.320 -0.000 0.000 0.249 171 K C 0.553 177.159 176.600 0.011 0.000 0.995 171 K CA -0.700 55.594 56.287 0.012 0.000 0.914 171 K CB 1.216 33.722 32.500 0.011 0.000 1.057 171 K HN 0.489 nan 8.250 nan 0.000 0.462 172 E N 0.634 120.842 120.200 0.013 0.000 2.153 172 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 172 E C 1.748 178.357 176.600 0.015 0.000 0.988 172 E CA 1.452 57.862 56.400 0.016 0.000 0.811 172 E CB -0.011 29.701 29.700 0.021 0.000 0.746 172 E HN 0.635 nan 8.360 nan 0.000 0.466 173 S N 0.544 116.252 115.700 0.013 0.000 2.537 173 S HA -0.161 4.309 4.470 -0.000 0.000 0.240 173 S C 1.675 176.280 174.600 0.009 0.000 0.981 173 S CA 0.825 59.032 58.200 0.012 0.000 0.948 173 S CB -0.049 63.158 63.200 0.010 0.000 0.759 173 S HN 0.252 nan 8.310 nan 0.000 0.531 174 Q N -0.179 119.624 119.800 0.005 0.000 2.396 174 Q HA 0.298 4.638 4.340 -0.000 0.000 0.209 174 Q C -0.117 175.878 176.000 -0.008 0.000 0.906 174 Q CA -0.154 55.648 55.803 -0.002 0.000 0.927 174 Q CB 0.168 28.903 28.738 -0.004 0.000 1.069 174 Q HN 0.410 nan 8.270 nan 0.000 0.523 175 L N 2.023 123.244 121.223 -0.002 0.000 2.452 175 L HA 0.217 4.557 4.340 -0.000 0.000 0.267 175 L C -1.911 174.968 176.870 0.016 0.000 1.188 175 L CA -1.569 53.272 54.840 0.002 0.000 0.821 175 L CB -0.577 41.495 42.059 0.021 0.000 1.102 175 L HN -0.066 nan 8.230 nan 0.000 0.470 176 P HA 0.164 nan 4.420 nan 0.000 0.269 176 P C -0.658 176.665 177.300 0.037 0.000 1.217 176 P CA -0.015 63.103 63.100 0.030 0.000 0.783 176 P CB 0.570 32.292 31.700 0.036 0.000 0.898 177 R N 0.811 121.331 120.500 0.034 0.000 2.873 177 R HA 0.748 5.088 4.340 -0.000 0.000 0.264 177 R C -0.513 175.813 176.300 0.044 0.000 1.026 177 R CA -0.996 55.127 56.100 0.038 0.000 1.002 177 R CB 1.617 31.935 30.300 0.030 0.000 1.174 177 R HN 0.433 nan 8.270 nan 0.000 0.488 178 I N 1.031 121.631 120.570 0.049 0.000 2.498 178 I HA 0.219 4.389 4.170 -0.000 0.000 0.290 178 I C -0.949 175.190 176.117 0.037 0.000 1.032 178 I CA -0.931 60.401 61.300 0.053 0.000 1.073 178 I CB 1.973 40.021 38.000 0.080 0.000 1.251 178 I HN 0.438 nan 8.210 nan 0.000 0.426 179 Q N 5.415 125.231 119.800 0.026 0.000 2.297 179 Q HA 0.149 4.489 4.340 -0.000 0.000 0.267 179 Q C 1.036 177.042 176.000 0.010 0.000 1.006 179 Q CA 0.490 56.301 55.803 0.014 0.000 0.896 179 Q CB 0.985 29.726 28.738 0.005 0.000 1.186 179 Q HN 0.570 nan 8.270 nan 0.000 0.392 180 R N 2.881 123.386 120.500 0.009 0.000 2.117 180 R HA -0.205 4.135 4.340 -0.000 0.000 0.243 180 R C 0.807 177.102 176.300 -0.008 0.000 1.143 180 R CA 1.647 57.751 56.100 0.007 0.000 0.968 180 R CB -0.067 30.238 30.300 0.008 0.000 0.863 180 R HN 0.689 nan 8.270 nan 0.000 0.444 181 A N 0.555 123.364 122.820 -0.018 0.000 2.251 181 A HA -0.007 4.313 4.320 -0.000 0.000 0.209 181 A C 0.134 177.690 177.584 -0.046 0.000 1.187 181 A CA -0.157 51.856 52.037 -0.039 0.000 0.823 181 A CB -0.166 18.811 19.000 -0.039 0.000 0.846 181 A HN 0.318 nan 8.150 nan 0.000 0.486 182 D N 1.208 121.591 120.400 -0.029 0.000 2.520 182 D HA -0.007 4.633 4.640 -0.000 0.000 0.243 182 D C -1.365 174.905 176.300 -0.048 0.000 1.160 182 D CA -0.954 53.028 54.000 -0.031 0.000 0.877 182 D CB 1.051 41.845 40.800 -0.010 0.000 1.150 182 D HN 0.133 nan 8.370 nan 0.000 0.494 183 P HA -0.127 nan 4.420 nan 0.000 0.226 183 P C 1.386 178.650 177.300 -0.059 0.000 1.146 183 P CA 0.429 63.489 63.100 -0.067 0.000 0.773 183 P CB 0.439 32.093 31.700 -0.077 0.000 0.772 184 V N 0.557 120.407 119.914 -0.107 0.000 2.374 184 V HA -0.046 4.074 4.120 -0.000 0.000 0.241 184 V C 2.703 178.762 176.094 -0.059 0.000 1.034 184 V CA 1.699 63.892 62.300 -0.178 0.000 1.037 184 V CB -1.551 29.965 31.823 -0.513 0.000 0.682 184 V HN 0.061 nan 8.190 nan 0.000 0.463 185 A N -0.090 122.700 122.820 -0.050 0.000 2.042 185 A HA -0.210 4.110 4.320 -0.000 0.000 0.222 185 A C 2.193 179.802 177.584 0.042 0.000 1.167 185 A CA 1.879 53.921 52.037 0.009 0.000 0.649 185 A CB -0.566 18.443 19.000 0.015 0.000 0.809 185 A HN 0.513 nan 8.150 nan 0.000 0.457 186 L N -2.634 118.612 121.223 0.038 0.000 2.044 186 L HA -0.148 4.192 4.340 -0.000 0.000 0.205 186 L C 2.561 179.574 176.870 0.239 0.000 1.075 186 L CA 1.760 56.633 54.840 0.055 0.000 0.747 186 L CB -0.675 41.320 42.059 -0.107 0.000 0.903 186 L HN 0.606 nan 8.230 nan 0.000 0.435 187 Y N 0.512 120.874 120.300 0.103 0.000 2.403 187 Y HA -0.158 4.392 4.550 -0.000 0.000 0.291 187 Y C 1.985 177.914 175.900 0.049 0.000 1.143 187 Y CA 1.293 59.469 58.100 0.128 0.000 1.257 187 Y CB 0.132 38.610 38.460 0.030 0.000 0.984 187 Y HN 0.070 nan 8.280 nan 0.000 0.550 188 L N -0.951 120.363 121.223 0.152 0.000 2.664 188 L HA 0.340 4.680 4.340 -0.000 0.000 0.233 188 L C 1.341 178.219 176.870 0.012 0.000 1.113 188 L CA 0.388 55.254 54.840 0.043 0.000 0.896 188 L CB 0.014 42.122 42.059 0.082 0.000 1.163 188 L HN 0.266 nan 8.230 nan 0.000 0.497 189 G N 1.847 110.680 108.800 0.054 0.000 2.298 189 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.287 189 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.287 189 G C 0.016 174.934 174.900 0.030 0.000 1.075 189 G CA -0.270 44.861 45.100 0.052 0.000 0.960 189 G HN 0.200 nan 8.290 nan 0.000 0.502 190 L N -0.139 121.105 121.223 0.035 0.000 2.418 190 L HA 0.263 4.603 4.340 -0.000 0.000 0.274 190 L C 1.162 178.053 176.870 0.036 0.000 1.135 190 L CA -0.149 54.712 54.840 0.035 0.000 0.870 190 L CB 0.488 42.574 42.059 0.046 0.000 1.154 190 L HN 0.163 nan 8.230 nan 0.000 0.462 191 K N 2.618 123.039 120.400 0.036 0.000 2.149 191 K HA 0.143 4.463 4.320 -0.000 0.000 0.245 191 K C 0.059 176.683 176.600 0.040 0.000 1.024 191 K CA -0.406 55.903 56.287 0.037 0.000 0.899 191 K CB 0.458 32.982 32.500 0.039 0.000 1.038 191 K HN 0.473 nan 8.250 nan 0.000 0.496 192 R N 0.280 120.802 120.500 0.036 0.000 2.421 192 R HA 0.307 4.647 4.340 -0.000 0.000 0.305 192 R C 0.572 176.896 176.300 0.041 0.000 1.039 192 R CA 0.506 56.628 56.100 0.036 0.000 1.003 192 R CB 0.153 30.471 30.300 0.030 0.000 0.959 192 R HN 0.696 nan 8.270 nan 0.000 0.427 193 G N 1.869 110.696 108.800 0.046 0.000 2.316 193 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.203 193 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.203 193 G C -0.305 174.633 174.900 0.063 0.000 0.999 193 G CA -0.317 44.813 45.100 0.050 0.000 0.649 193 G HN 0.622 nan 8.290 nan 0.000 0.489 194 E N 1.400 121.641 120.200 0.068 0.000 2.104 194 E HA 0.410 4.760 4.350 -0.000 0.000 0.278 194 E C 0.087 176.744 176.600 0.096 0.000 1.127 194 E CA -0.299 56.152 56.400 0.086 0.000 0.897 194 E CB 1.901 31.648 29.700 0.079 0.000 1.043 194 E HN 0.156 nan 8.360 nan 0.000 0.410 195 V N 4.453 124.435 119.914 0.112 0.000 2.555 195 V HA 0.043 4.163 4.120 -0.000 0.000 0.286 195 V C 0.500 176.681 176.094 0.146 0.000 1.044 195 V CA -0.366 62.013 62.300 0.132 0.000 1.026 195 V CB 1.088 33.004 31.823 0.155 0.000 0.981 195 V HN 0.422 nan 8.190 nan 0.000 0.480 196 V N 2.779 122.772 119.914 0.132 0.000 2.713 196 V HA 0.630 4.750 4.120 -0.000 0.000 0.307 196 V C -0.214 175.892 176.094 0.019 0.000 1.052 196 V CA -1.008 61.357 62.300 0.109 0.000 0.967 196 V CB 1.574 33.489 31.823 0.154 0.000 1.019 196 V HN 0.817 nan 8.190 nan 0.000 0.459 197 K N 3.069 123.421 120.400 -0.079 0.000 2.235 197 K HA 0.617 4.937 4.320 -0.000 0.000 0.266 197 K C -1.447 174.942 176.600 -0.352 0.000 0.980 197 K CA -0.712 55.338 56.287 -0.394 0.000 0.849 197 K CB 1.399 33.666 32.500 -0.388 0.000 1.098 197 K HN 0.819 nan 8.250 nan 0.000 0.445 198 I N 6.377 126.663 120.570 -0.474 0.000 2.359 198 I HA 0.259 4.429 4.170 -0.000 0.000 0.284 198 I C -0.376 175.523 176.117 -0.364 0.000 1.018 198 I CA -0.497 60.554 61.300 -0.416 0.000 1.173 198 I CB 1.175 38.901 38.000 -0.456 0.000 1.326 198 I HN 0.449 nan 8.210 nan 0.000 0.462 199 I N 7.362 127.781 120.570 -0.252 0.000 2.287 199 I HA 0.331 4.501 4.170 -0.000 0.000 0.290 199 I C 0.485 176.531 176.117 -0.118 0.000 1.069 199 I CA -0.336 60.857 61.300 -0.178 0.000 1.237 199 I CB 0.067 38.001 38.000 -0.111 0.000 1.418 199 I HN 0.606 nan 8.210 nan 0.000 0.481 200 R N 5.365 125.808 120.500 -0.094 0.000 2.856 200 R HA 0.678 5.018 4.340 -0.000 0.000 0.258 200 R C -0.743 175.566 176.300 0.016 0.000 1.066 200 R CA -1.136 54.945 56.100 -0.031 0.000 1.045 200 R CB 1.414 31.706 30.300 -0.012 0.000 1.178 200 R HN 0.180 nan 8.270 nan 0.000 0.499 201 K N 0.455 120.869 120.400 0.022 0.000 2.090 201 K HA 0.326 4.646 4.320 -0.000 0.000 0.250 201 K C -0.558 176.069 176.600 0.046 0.000 1.004 201 K CA -0.588 55.717 56.287 0.030 0.000 0.919 201 K CB 1.629 34.138 32.500 0.015 0.000 1.045 201 K HN 0.713 nan 8.250 nan 0.000 0.471 202 S N -0.004 115.719 115.700 0.038 0.000 2.592 202 S HA 0.059 4.529 4.470 -0.000 0.000 0.275 202 S C 0.370 174.977 174.600 0.010 0.000 1.169 202 S CA -0.692 57.526 58.200 0.030 0.000 0.958 202 S CB 1.129 64.358 63.200 0.048 0.000 1.095 202 S HN 0.696 nan 8.310 nan 0.000 0.471 203 E N 2.557 122.756 120.200 -0.002 0.000 2.418 203 E HA -0.045 4.305 4.350 -0.000 0.000 0.197 203 E C 1.009 177.603 176.600 -0.010 0.000 1.026 203 E CA 1.106 57.503 56.400 -0.005 0.000 0.862 203 E CB -0.109 29.586 29.700 -0.008 0.000 0.799 203 E HN 0.553 nan 8.360 nan 0.000 0.518 204 T N 0.086 114.630 114.554 -0.017 0.000 2.983 204 T HA -0.017 4.333 4.350 -0.000 0.000 0.250 204 T C 1.587 176.280 174.700 -0.012 0.000 1.037 204 T CA 1.275 63.361 62.100 -0.024 0.000 1.142 204 T CB 0.101 68.939 68.868 -0.050 0.000 0.876 204 T HN 0.314 nan 8.240 nan 0.000 0.455 205 S N -1.040 114.660 115.700 -0.001 0.000 2.937 205 S HA 0.487 4.957 4.470 -0.000 0.000 0.252 205 S C 1.529 176.148 174.600 0.032 0.000 1.022 205 S CA 0.728 58.938 58.200 0.016 0.000 1.079 205 S CB 0.343 63.557 63.200 0.024 0.000 1.035 205 S HN 0.691 nan 8.310 nan 0.000 0.594 206 G N 1.949 110.765 108.800 0.027 0.000 2.779 206 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.230 206 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.230 206 G C 0.132 175.056 174.900 0.040 0.000 1.243 206 G CA 0.382 45.499 45.100 0.028 0.000 0.769 206 G HN 0.695 nan 8.290 nan 0.000 0.516 207 R N -0.983 119.554 120.500 0.061 0.000 2.548 207 R HA 0.538 4.878 4.340 -0.000 0.000 0.280 207 R C -2.014 174.371 176.300 0.142 0.000 1.061 207 R CA -0.656 55.487 56.100 0.072 0.000 0.915 207 R CB 2.068 32.393 30.300 0.042 0.000 1.210 207 R HN 0.396 nan 8.270 nan 0.000 0.442 208 Y N 1.281 121.573 120.300 -0.014 0.000 2.386 208 Y HA 0.632 5.182 4.550 0.000 0.000 0.334 208 Y C -1.660 174.219 175.900 -0.034 0.000 1.002 208 Y CA -0.728 57.367 58.100 -0.009 0.000 1.068 208 Y CB 1.958 40.413 38.460 -0.009 0.000 1.203 208 Y HN 0.711 nan 8.280 nan 0.000 0.443 209 A N 4.322 126.863 122.820 -0.465 0.000 2.288 209 A HA 0.713 5.033 4.320 -0.000 0.000 0.320 209 A C -0.746 176.332 177.584 -0.844 0.000 1.217 209 A CA -0.249 51.455 52.037 -0.554 0.000 0.840 209 A CB 0.905 19.719 19.000 -0.310 0.000 1.179 209 A HN 0.776 nan 8.150 nan 0.000 0.504 210 S N 1.563 116.778 115.700 -0.807 0.000 2.599 210 S HA 0.835 5.305 4.470 -0.000 0.000 0.294 210 S C -1.444 172.893 174.600 -0.438 0.000 1.094 210 S CA -0.386 57.506 58.200 -0.513 0.000 0.931 210 S CB 0.737 63.708 63.200 -0.381 0.000 1.093 210 S HN 0.502 nan 8.310 nan 0.000 0.488 211 Y N 1.335 121.543 120.300 -0.154 0.000 2.485 211 Y HA 0.659 5.209 4.550 -0.000 0.000 0.345 211 Y C 0.281 176.150 175.900 -0.051 0.000 0.998 211 Y CA -0.879 57.172 58.100 -0.082 0.000 1.059 211 Y CB 1.834 40.264 38.460 -0.050 0.000 1.234 211 Y HN 0.569 nan 8.280 nan 0.000 0.461 212 R N 2.793 123.363 120.500 0.118 0.000 2.574 212 R HA 0.565 4.905 4.340 -0.000 0.000 0.288 212 R C -1.380 174.979 176.300 0.099 0.000 1.004 212 R CA -0.832 55.322 56.100 0.089 0.000 0.895 212 R CB 2.735 33.073 30.300 0.063 0.000 1.191 212 R HN 0.716 nan 8.270 nan 0.000 0.444 213 I N 1.509 122.127 120.570 0.080 0.000 2.612 213 I HA 0.234 4.404 4.170 -0.000 0.000 0.295 213 I C -0.197 175.956 176.117 0.061 0.000 1.011 213 I CA -0.469 60.874 61.300 0.072 0.000 1.326 213 I CB 1.152 39.186 38.000 0.057 0.000 1.427 213 I HN 0.717 nan 8.210 nan 0.000 0.537 214 C N 8.042 127.378 119.300 0.059 0.000 2.358 214 C HA 0.705 5.165 4.460 -0.000 0.000 0.354 214 C C 0.212 175.226 174.990 0.039 0.000 1.183 214 C CA -0.635 58.413 59.018 0.050 0.000 2.150 214 C CB 0.846 28.618 27.740 0.053 0.000 2.361 214 C HN 0.835 nan 8.230 nan 0.000 0.535 215 M N 0.000 119.619 119.600 0.032 0.000 2.572 215 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 215 M CA 0.000 55.315 55.300 0.025 0.000 0.988 215 M CB 0.000 32.613 32.600 0.022 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411