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 3lau_1_A DATA FIRST_RESID 124 DATA SEQUENCE MKRQWALEDF EIGRPLGKGK FGNVYLAREK QSKFILALKV LFKAQLEKAG DATA SEQUENCE VEHQLRREVE IQSHLRHPNI LRLYGYFHDA TRVYLILEYA PLGTVYRELQ DATA SEQUENCE KLSKFDEQRT ATYITELANA LSYCHSKRVI HRDIKPENLL LGSAGELKIA DATA SEQUENCE DFXXXXXXXX XXXXXXXXXL DYLPPEMIEG RMHDEKVDLW SLGVLCYEFL DATA SEQUENCE VGKPPFEANT YQETYKRISR VEFTFPDFVT EGARDLISRL LKHNPSQRPM DATA SEQUENCE LREVLEHPWI TANSSKPS 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 124 M HA 0.000 nan 4.480 nan 0.000 0.227 124 M C 0.000 176.307 176.300 0.012 0.000 1.140 124 M CA 0.000 55.306 55.300 0.010 0.000 0.988 124 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 125 K N -0.276 120.120 120.400 -0.007 0.000 2.571 125 K HA 0.689 4.992 4.320 -0.029 0.000 0.289 125 K C -1.515 175.047 176.600 -0.063 0.000 1.028 125 K CA -1.211 55.070 56.287 -0.010 0.000 0.895 125 K CB 1.743 34.250 32.500 0.012 0.000 1.534 125 K HN 0.670 nan 8.250 nan 0.000 0.421 126 R N 1.494 121.943 120.500 -0.083 0.000 2.349 126 R HA 0.162 4.484 4.340 -0.029 0.000 0.299 126 R C -1.097 175.028 176.300 -0.291 0.000 1.027 126 R CA -0.323 55.631 56.100 -0.244 0.000 0.958 126 R CB 1.423 31.531 30.300 -0.321 0.000 1.047 126 R HN 0.777 nan 8.270 nan 0.000 0.468 127 Q N 3.921 123.493 119.800 -0.381 0.000 2.368 127 Q HA 0.224 4.546 4.340 -0.029 0.000 0.256 127 Q C -1.547 174.191 176.000 -0.437 0.000 0.980 127 Q CA -0.116 55.519 55.803 -0.280 0.000 0.887 127 Q CB 0.550 29.172 28.738 -0.193 0.000 1.221 127 Q HN 0.436 nan 8.270 nan 0.000 0.458 128 W N 2.900 124.100 121.300 -0.166 0.000 2.516 128 W HA 0.791 5.432 4.660 -0.031 0.000 0.343 128 W C -0.223 175.857 176.519 -0.732 0.000 1.094 128 W CA -0.715 56.414 57.345 -0.360 0.000 1.250 128 W CB 1.769 31.102 29.460 -0.213 0.000 1.308 128 W HN 0.713 nan 8.180 nan 0.000 0.588 129 A N 1.804 124.321 122.820 -0.506 0.000 2.515 129 A HA 0.483 4.786 4.320 -0.029 0.000 0.296 129 A C -0.018 177.282 177.584 -0.473 0.000 1.094 129 A CA -0.670 51.016 52.037 -0.584 0.000 0.718 129 A CB 1.409 20.265 19.000 -0.241 0.000 1.307 129 A HN 0.712 nan 8.150 nan 0.000 0.408 130 L N 1.015 122.079 121.223 -0.264 0.000 2.043 130 L HA -0.186 4.137 4.340 -0.029 0.000 0.212 130 L C 2.351 179.252 176.870 0.052 0.000 1.075 130 L CA 3.071 57.893 54.840 -0.029 0.000 0.752 130 L CB -0.731 41.291 42.059 -0.062 0.000 0.891 130 L HN 0.924 nan 8.230 nan 0.000 0.432 131 E N -1.871 118.314 120.200 -0.025 0.000 2.331 131 E HA -0.234 4.099 4.350 -0.029 0.000 0.199 131 E C 1.058 177.622 176.600 -0.059 0.000 1.008 131 E CA 1.219 57.602 56.400 -0.029 0.000 0.843 131 E CB -0.512 29.158 29.700 -0.050 0.000 0.761 131 E HN 0.519 nan 8.360 nan 0.000 0.507 132 D N -0.109 120.224 120.400 -0.111 0.000 2.347 132 D HA 0.046 4.668 4.640 -0.029 0.000 0.215 132 D C -0.353 175.656 176.300 -0.485 0.000 0.976 132 D CA 0.601 54.419 54.000 -0.303 0.000 0.884 132 D CB 0.036 40.612 40.800 -0.375 0.000 0.915 132 D HN 0.160 nan 8.370 nan 0.000 0.526 133 F N 0.362 120.300 119.950 -0.019 0.000 2.532 133 F HA 0.270 4.781 4.527 -0.028 0.000 0.321 133 F C 0.523 176.306 175.800 -0.028 0.000 1.089 133 F CA -1.300 56.689 58.000 -0.019 0.000 0.926 133 F CB 1.696 40.682 39.000 -0.023 0.000 1.168 133 F HN -0.375 nan 8.300 nan 0.000 0.459 134 E N 3.665 123.960 120.200 0.157 0.000 2.115 134 E HA 0.299 4.631 4.350 -0.029 0.000 0.282 134 E C -0.855 175.782 176.600 0.062 0.000 0.987 134 E CA -0.600 55.842 56.400 0.071 0.000 0.797 134 E CB 0.620 30.341 29.700 0.036 0.000 1.086 134 E HN 0.392 nan 8.360 nan 0.000 0.397 135 I N 4.462 125.043 120.570 0.019 0.000 2.471 135 I HA 0.197 4.350 4.170 -0.029 0.000 0.286 135 I C 1.047 177.152 176.117 -0.019 0.000 1.079 135 I CA 0.139 61.420 61.300 -0.032 0.000 1.398 135 I CB 0.403 38.316 38.000 -0.144 0.000 1.403 135 I HN 0.657 nan 8.210 nan 0.000 0.530 136 G N 6.791 115.595 108.800 0.007 0.000 2.782 136 G HA2 0.484 4.427 3.960 -0.029 0.000 0.201 136 G HA3 0.484 4.427 3.960 -0.029 0.000 0.201 136 G C 0.008 174.961 174.900 0.089 0.000 1.374 136 G CA -0.832 44.280 45.100 0.019 0.000 1.039 136 G HN 0.689 nan 8.290 nan 0.000 0.576 137 R N 0.312 120.854 120.500 0.071 0.000 2.694 137 R HA 0.324 4.647 4.340 -0.029 0.000 0.268 137 R C -2.445 173.940 176.300 0.142 0.000 1.061 137 R CA -0.916 55.246 56.100 0.104 0.000 1.133 137 R CB 0.170 30.500 30.300 0.051 0.000 1.020 137 R HN 0.209 nan 8.270 nan 0.000 0.475 138 P HA 0.023 nan 4.420 nan 0.000 0.275 138 P C -0.154 177.100 177.300 -0.076 0.000 1.227 138 P CA -0.139 62.910 63.100 -0.085 0.000 0.781 138 P CB 0.900 32.529 31.700 -0.118 0.000 0.906 139 L N 1.001 122.149 121.223 -0.125 0.000 2.575 139 L HA 0.404 4.727 4.340 -0.029 0.000 0.228 139 L C 1.225 178.056 176.870 -0.064 0.000 1.075 139 L CA 0.448 55.261 54.840 -0.045 0.000 0.867 139 L CB 0.172 42.232 42.059 0.001 0.000 1.097 139 L HN 0.556 nan 8.230 nan 0.000 0.485 140 G N -0.132 108.588 108.800 -0.133 0.000 2.616 140 G HA2 0.276 4.219 3.960 -0.029 0.000 0.294 140 G HA3 0.276 4.219 3.960 -0.029 0.000 0.294 140 G C -1.891 172.919 174.900 -0.149 0.000 1.489 140 G CA -0.428 44.607 45.100 -0.109 0.000 0.836 140 G HN -0.269 nan 8.290 nan 0.000 0.527 141 K N 1.188 121.525 120.400 -0.105 0.000 2.464 141 K HA 0.567 4.870 4.320 -0.029 0.000 0.252 141 K C 0.420 176.973 176.600 -0.078 0.000 1.000 141 K CA -0.350 55.881 56.287 -0.094 0.000 0.951 141 K CB 0.877 33.336 32.500 -0.068 0.000 1.183 141 K HN 0.765 nan 8.250 nan 0.000 0.445 142 G N 2.271 111.028 108.800 -0.073 0.000 2.537 142 G HA2 0.183 4.125 3.960 -0.029 0.000 0.297 142 G HA3 0.183 4.125 3.960 -0.029 0.000 0.297 142 G C 0.430 175.256 174.900 -0.123 0.000 1.310 142 G CA -0.410 44.640 45.100 -0.083 0.000 1.027 142 G HN 0.605 nan 8.290 nan 0.000 0.505 143 K N -1.069 119.179 120.400 -0.253 0.000 2.217 143 K HA 0.048 4.351 4.320 -0.029 0.000 0.202 143 K C 1.133 177.429 176.600 -0.507 0.000 1.051 143 K CA 1.106 57.117 56.287 -0.459 0.000 0.952 143 K CB -0.032 32.022 32.500 -0.743 0.000 0.736 143 K HN 0.390 nan 8.250 nan 0.000 0.453 144 F N -0.391 119.585 119.950 0.042 0.000 2.682 144 F HA 0.301 4.816 4.527 -0.021 0.000 0.308 144 F C 0.931 176.826 175.800 0.158 0.000 1.093 144 F CA -0.292 57.757 58.000 0.082 0.000 1.244 144 F CB 1.259 40.281 39.000 0.036 0.000 1.052 144 F HN -0.008 nan 8.300 nan 0.000 0.573 145 G N -0.346 108.597 108.800 0.239 0.000 2.344 145 G HA2 0.136 4.079 3.960 -0.029 0.000 0.282 145 G HA3 0.136 4.079 3.960 -0.029 0.000 0.282 145 G C -1.742 173.202 174.900 0.073 0.000 1.281 145 G CA -1.030 44.214 45.100 0.241 0.000 0.877 145 G HN -0.096 nan 8.290 nan 0.000 0.494 146 N N -1.120 117.584 118.700 0.007 0.000 2.328 146 N HA 0.631 5.354 4.740 -0.029 0.000 0.299 146 N C -1.241 174.094 175.510 -0.293 0.000 1.179 146 N CA -0.446 52.482 53.050 -0.203 0.000 0.793 146 N CB 2.639 40.889 38.487 -0.395 0.000 1.366 146 N HN 0.672 nan 8.380 nan 0.000 0.493 147 V N 1.691 121.370 119.914 -0.392 0.000 2.495 147 V HA 0.559 4.662 4.120 -0.029 0.000 0.298 147 V C -1.568 174.281 176.094 -0.408 0.000 1.031 147 V CA -0.354 61.789 62.300 -0.262 0.000 0.871 147 V CB 0.468 32.198 31.823 -0.155 0.000 0.988 147 V HN 0.548 nan 8.190 nan 0.000 0.432 148 Y N 4.863 125.134 120.300 -0.048 0.000 2.524 148 Y HA 0.615 5.147 4.550 -0.030 0.000 0.344 148 Y C -0.153 175.696 175.900 -0.085 0.000 1.012 148 Y CA -0.998 57.074 58.100 -0.046 0.000 1.068 148 Y CB 1.910 40.351 38.460 -0.031 0.000 1.249 148 Y HN 0.620 nan 8.280 nan 0.000 0.468 149 L N 2.320 123.572 121.223 0.049 0.000 2.397 149 L HA 0.755 5.078 4.340 -0.029 0.000 0.271 149 L C -0.347 176.479 176.870 -0.073 0.000 1.148 149 L CA 0.060 54.818 54.840 -0.136 0.000 0.825 149 L CB 0.251 42.165 42.059 -0.242 0.000 1.117 149 L HN 0.752 nan 8.230 nan 0.000 0.456 150 A N 5.335 128.087 122.820 -0.114 0.000 2.556 150 A HA 0.810 5.113 4.320 -0.029 0.000 0.294 150 A C -1.089 176.497 177.584 0.003 0.000 1.091 150 A CA -0.802 51.221 52.037 -0.024 0.000 0.704 150 A CB 1.303 20.295 19.000 -0.013 0.000 1.300 150 A HN 0.695 nan 8.150 nan 0.000 0.406 151 R N 1.166 121.718 120.500 0.085 0.000 2.476 151 R HA 0.321 4.643 4.340 -0.029 0.000 0.305 151 R C -0.949 175.441 176.300 0.150 0.000 0.965 151 R CA -0.462 55.684 56.100 0.076 0.000 0.867 151 R CB 1.243 31.552 30.300 0.013 0.000 1.176 151 R HN 0.768 nan 8.270 nan 0.000 0.447 152 E N 4.185 124.476 120.200 0.151 0.000 2.292 152 E HA -0.036 4.297 4.350 -0.029 0.000 0.265 152 E C 0.055 176.629 176.600 -0.043 0.000 1.093 152 E CA 0.428 56.807 56.400 -0.035 0.000 0.922 152 E CB 0.793 30.493 29.700 0.000 0.000 1.001 152 E HN 0.592 nan 8.360 nan 0.000 0.444 153 K N 3.145 123.484 120.400 -0.102 0.000 2.107 153 K HA -0.276 4.026 4.320 -0.029 0.000 0.211 153 K C 1.853 178.428 176.600 -0.041 0.000 1.049 153 K CA 1.950 58.201 56.287 -0.060 0.000 0.927 153 K CB 0.106 32.559 32.500 -0.080 0.000 0.714 153 K HN 0.567 nan 8.250 nan 0.000 0.452 154 Q N 0.009 119.780 119.800 -0.048 0.000 1.896 154 Q HA -0.108 4.214 4.340 -0.029 0.000 0.205 154 Q C 2.301 178.301 176.000 0.000 0.000 0.978 154 Q CA 1.815 57.599 55.803 -0.031 0.000 0.850 154 Q CB -0.243 28.469 28.738 -0.043 0.000 0.908 154 Q HN 0.364 nan 8.270 nan 0.000 0.431 155 S N 0.275 115.990 115.700 0.025 0.000 2.469 155 S HA -0.086 4.366 4.470 -0.029 0.000 0.238 155 S C 0.585 175.240 174.600 0.092 0.000 0.998 155 S CA 0.753 58.986 58.200 0.056 0.000 0.957 155 S CB 0.003 63.243 63.200 0.067 0.000 0.764 155 S HN 0.221 nan 8.310 nan 0.000 0.514 156 K N -0.653 119.794 120.400 0.078 0.000 3.349 156 K HA -0.188 4.114 4.320 -0.029 0.000 0.310 156 K C -0.221 176.445 176.600 0.110 0.000 1.267 156 K CA 0.698 57.026 56.287 0.069 0.000 0.920 156 K CB -2.662 29.865 32.500 0.045 0.000 1.240 156 K HN 0.604 nan 8.250 nan 0.000 0.453 157 F N 2.248 122.198 119.950 0.000 0.000 2.529 157 F HA 0.171 4.680 4.527 -0.031 0.000 0.365 157 F C 0.891 176.708 175.800 0.027 0.000 1.102 157 F CA -0.741 57.264 58.000 0.008 0.000 1.271 157 F CB 0.427 39.415 39.000 -0.020 0.000 1.120 157 F HN -0.057 nan 8.300 nan 0.000 0.579 158 I N 7.451 127.614 120.570 -0.678 0.000 2.474 158 I HA 0.275 4.428 4.170 -0.029 0.000 0.287 158 I C -0.212 175.576 176.117 -0.548 0.000 1.048 158 I CA -0.367 60.639 61.300 -0.490 0.000 1.383 158 I CB 0.398 38.184 38.000 -0.357 0.000 1.412 158 I HN 0.587 nan 8.210 nan 0.000 0.531 159 L N 3.570 124.664 121.223 -0.215 0.000 2.801 159 L HA 0.972 5.295 4.340 -0.029 0.000 0.264 159 L C -0.704 176.137 176.870 -0.047 0.000 1.086 159 L CA -1.007 53.836 54.840 0.006 0.000 0.920 159 L CB 1.317 43.508 42.059 0.220 0.000 1.529 159 L HN 0.493 nan 8.230 nan 0.000 0.399 160 A N 0.714 123.553 122.820 0.031 0.000 2.330 160 A HA 0.849 5.151 4.320 -0.029 0.000 0.327 160 A C -1.328 176.215 177.584 -0.069 0.000 1.155 160 A CA -0.409 51.618 52.037 -0.018 0.000 0.803 160 A CB 1.250 20.278 19.000 0.046 0.000 1.208 160 A HN 0.793 nan 8.150 nan 0.000 0.477 161 L N 2.001 123.187 121.223 -0.061 0.000 2.294 161 L HA 0.575 4.898 4.340 -0.029 0.000 0.283 161 L C -0.169 176.695 176.870 -0.010 0.000 1.015 161 L CA -0.445 54.343 54.840 -0.085 0.000 0.831 161 L CB 1.237 43.227 42.059 -0.114 0.000 1.217 161 L HN 0.605 nan 8.230 nan 0.000 0.420 162 K N 4.226 124.571 120.400 -0.092 0.000 2.267 162 K HA 0.478 4.781 4.320 -0.029 0.000 0.282 162 K C -1.444 175.073 176.600 -0.139 0.000 1.078 162 K CA -0.312 55.907 56.287 -0.113 0.000 0.903 162 K CB 0.833 33.224 32.500 -0.181 0.000 1.111 162 K HN 0.370 nan 8.250 nan 0.000 0.475 163 V N 6.948 126.785 119.914 -0.129 0.000 2.364 163 V HA 0.361 4.464 4.120 -0.029 0.000 0.272 163 V C -0.120 175.707 176.094 -0.444 0.000 1.036 163 V CA -0.715 61.365 62.300 -0.366 0.000 0.880 163 V CB 0.560 32.225 31.823 -0.264 0.000 0.991 163 V HN 0.645 nan 8.190 nan 0.000 0.460 164 L N 5.016 125.930 121.223 -0.515 0.000 2.325 164 L HA 0.608 4.931 4.340 -0.029 0.000 0.278 164 L C -0.757 175.825 176.870 -0.480 0.000 1.023 164 L CA -0.385 54.255 54.840 -0.333 0.000 0.811 164 L CB 1.655 43.599 42.059 -0.193 0.000 1.249 164 L HN 0.410 nan 8.230 nan 0.000 0.431 165 F N 1.722 121.649 119.950 -0.038 0.000 2.404 165 F HA 0.335 4.845 4.527 -0.028 0.000 0.354 165 F C 1.288 177.073 175.800 -0.026 0.000 1.122 165 F CA -0.546 57.435 58.000 -0.031 0.000 1.080 165 F CB 1.308 40.317 39.000 0.015 0.000 1.131 165 F HN 0.417 nan 8.300 nan 0.000 0.471 166 K N 2.312 122.777 120.400 0.108 0.000 2.032 166 K HA -0.193 4.110 4.320 -0.029 0.000 0.209 166 K C 2.170 178.811 176.600 0.069 0.000 1.048 166 K CA 1.543 57.858 56.287 0.046 0.000 0.927 166 K CB -0.246 32.278 32.500 0.040 0.000 0.712 166 K HN 0.743 nan 8.250 nan 0.000 0.441 167 A N 1.606 124.492 122.820 0.110 0.000 1.917 167 A HA -0.274 4.029 4.320 -0.029 0.000 0.219 167 A C 2.084 179.723 177.584 0.093 0.000 1.182 167 A CA 1.627 53.713 52.037 0.082 0.000 0.633 167 A CB -0.497 18.544 19.000 0.070 0.000 0.819 167 A HN 0.350 nan 8.150 nan 0.000 0.448 168 Q N -0.829 119.061 119.800 0.151 0.000 2.123 168 Q HA 0.023 4.345 4.340 -0.029 0.000 0.199 168 Q C 2.088 178.216 176.000 0.214 0.000 0.966 168 Q CA 1.071 57.004 55.803 0.217 0.000 0.845 168 Q CB -0.214 28.718 28.738 0.323 0.000 0.907 168 Q HN 0.694 nan 8.270 nan 0.000 0.439 169 L N 0.523 121.771 121.223 0.041 0.000 2.083 169 L HA -0.196 4.126 4.340 -0.029 0.000 0.209 169 L C 2.451 179.249 176.870 -0.120 0.000 1.083 169 L CA 1.174 55.861 54.840 -0.255 0.000 0.752 169 L CB -0.336 41.544 42.059 -0.299 0.000 0.899 169 L HN 0.302 nan 8.230 nan 0.000 0.433 170 E N 0.820 121.000 120.200 -0.033 0.000 2.028 170 E HA -0.235 4.098 4.350 -0.029 0.000 0.191 170 E C 2.042 178.664 176.600 0.035 0.000 0.988 170 E CA 1.137 57.534 56.400 -0.005 0.000 0.799 170 E CB 0.103 29.806 29.700 0.006 0.000 0.755 170 E HN 0.354 nan 8.360 nan 0.000 0.447 171 K N -0.317 120.118 120.400 0.058 0.000 2.362 171 K HA -0.134 4.168 4.320 -0.029 0.000 0.202 171 K C 1.434 178.089 176.600 0.092 0.000 1.045 171 K CA 0.956 57.286 56.287 0.072 0.000 0.936 171 K CB 0.028 32.575 32.500 0.079 0.000 0.747 171 K HN 0.116 nan 8.250 nan 0.000 0.467 172 A N 0.140 123.028 122.820 0.114 0.000 2.431 172 A HA 0.309 4.612 4.320 -0.029 0.000 0.239 172 A C 1.063 178.698 177.584 0.085 0.000 1.230 172 A CA 0.273 52.396 52.037 0.143 0.000 0.928 172 A CB 0.192 19.387 19.000 0.326 0.000 1.006 172 A HN 0.251 nan 8.150 nan 0.000 0.520 173 G N 0.242 109.080 108.800 0.065 0.000 2.421 173 G HA2 -0.219 3.723 3.960 -0.029 0.000 0.300 173 G HA3 -0.219 3.723 3.960 -0.029 0.000 0.300 173 G C 0.773 175.741 174.900 0.114 0.000 0.974 173 G CA 1.013 46.178 45.100 0.109 0.000 1.062 173 G HN 1.541 nan 8.290 nan 0.000 0.514 174 V N -3.899 116.020 119.914 0.009 0.000 3.578 174 V HA 0.306 4.408 4.120 -0.029 0.000 0.290 174 V C 1.856 177.914 176.094 -0.060 0.000 1.376 174 V CA 1.192 63.469 62.300 -0.038 0.000 1.083 174 V CB 0.056 31.760 31.823 -0.198 0.000 0.911 174 V HN 0.441 nan 8.190 nan 0.000 0.433 175 E N 1.348 121.498 120.200 -0.084 0.000 2.048 175 E HA -0.302 4.031 4.350 -0.029 0.000 0.202 175 E C 2.023 178.531 176.600 -0.153 0.000 1.021 175 E CA 2.544 58.825 56.400 -0.198 0.000 0.825 175 E CB -0.537 28.976 29.700 -0.312 0.000 0.756 175 E HN 0.855 nan 8.360 nan 0.000 0.454 176 H N 0.265 119.280 119.070 -0.091 0.000 2.394 176 H HA -0.166 4.362 4.556 -0.047 0.000 0.297 176 H C 2.065 177.347 175.328 -0.076 0.000 1.113 176 H CA 1.675 57.681 56.048 -0.071 0.000 1.277 176 H CB -0.360 29.373 29.762 -0.049 0.000 1.370 176 H HN 0.230 nan 8.280 nan 0.000 0.506 177 Q N -0.005 119.839 119.800 0.072 0.000 2.083 177 Q HA -0.083 4.240 4.340 -0.029 0.000 0.198 177 Q C 2.166 178.137 176.000 -0.050 0.000 0.969 177 Q CA 0.796 56.599 55.803 0.000 0.000 0.838 177 Q CB -0.040 28.694 28.738 -0.005 0.000 0.900 177 Q HN 0.403 nan 8.270 nan 0.000 0.436 178 L N 1.014 122.185 121.223 -0.086 0.000 2.012 178 L HA -0.187 4.135 4.340 -0.029 0.000 0.210 178 L C 2.110 178.906 176.870 -0.122 0.000 1.073 178 L CA 1.847 56.620 54.840 -0.111 0.000 0.748 178 L CB -0.319 41.641 42.059 -0.164 0.000 0.891 178 L HN 0.097 nan 8.230 nan 0.000 0.431 179 R N -0.858 119.562 120.500 -0.133 0.000 2.120 179 R HA -0.159 4.164 4.340 -0.029 0.000 0.234 179 R C 2.451 178.687 176.300 -0.106 0.000 1.123 179 R CA 1.602 57.615 56.100 -0.145 0.000 0.975 179 R CB -0.495 29.726 30.300 -0.131 0.000 0.866 179 R HN 0.386 nan 8.270 nan 0.000 0.446 180 R N 1.083 121.541 120.500 -0.071 0.000 2.119 180 R HA -0.064 4.258 4.340 -0.029 0.000 0.222 180 R C 1.628 177.885 176.300 -0.073 0.000 1.088 180 R CA 1.120 57.189 56.100 -0.051 0.000 0.984 180 R CB 0.199 30.484 30.300 -0.026 0.000 0.884 180 R HN 0.261 nan 8.270 nan 0.000 0.447 181 E N -0.150 119.990 120.200 -0.100 0.000 2.112 181 E HA -0.106 4.226 4.350 -0.029 0.000 0.190 181 E C 1.979 178.475 176.600 -0.173 0.000 0.979 181 E CA 1.107 57.413 56.400 -0.156 0.000 0.814 181 E CB 0.169 29.756 29.700 -0.187 0.000 0.762 181 E HN 0.164 nan 8.360 nan 0.000 0.460 182 V N 1.808 121.647 119.914 -0.125 0.000 2.343 182 V HA -0.263 3.840 4.120 -0.029 0.000 0.247 182 V C 2.414 178.452 176.094 -0.094 0.000 1.051 182 V CA 2.015 64.257 62.300 -0.098 0.000 1.036 182 V CB -0.461 31.223 31.823 -0.231 0.000 0.654 182 V HN 0.293 nan 8.190 nan 0.000 0.451 183 E N 0.079 120.221 120.200 -0.097 0.000 2.051 183 E HA -0.213 4.120 4.350 -0.029 0.000 0.192 183 E C 2.197 178.771 176.600 -0.043 0.000 0.991 183 E CA 1.681 58.042 56.400 -0.065 0.000 0.799 183 E CB -0.132 29.557 29.700 -0.018 0.000 0.748 183 E HN 0.617 nan 8.360 nan 0.000 0.449 184 I N 0.865 121.421 120.570 -0.022 0.000 2.163 184 I HA -0.263 3.890 4.170 -0.029 0.000 0.240 184 I C 2.621 178.739 176.117 0.002 0.000 1.081 184 I CA 0.864 62.173 61.300 0.016 0.000 1.353 184 I CB -0.375 37.608 38.000 -0.029 0.000 1.054 184 I HN 0.154 nan 8.210 nan 0.000 0.407 185 Q N 0.665 120.414 119.800 -0.085 0.000 2.234 185 Q HA -0.177 4.146 4.340 -0.029 0.000 0.206 185 Q C 2.437 178.469 176.000 0.052 0.000 0.980 185 Q CA 1.960 57.720 55.803 -0.072 0.000 0.869 185 Q CB -0.390 28.197 28.738 -0.251 0.000 0.912 185 Q HN 0.654 nan 8.270 nan 0.000 0.436 186 S N -0.480 115.225 115.700 0.009 0.000 2.406 186 S HA -0.111 4.341 4.470 -0.029 0.000 0.228 186 S C 1.522 176.116 174.600 -0.009 0.000 1.020 186 S CA 0.733 58.928 58.200 -0.007 0.000 0.965 186 S CB -0.281 62.858 63.200 -0.103 0.000 0.798 186 S HN 0.379 nan 8.310 nan 0.000 0.488 187 H N 0.958 120.096 119.070 0.114 0.000 2.548 187 H HA 0.403 4.934 4.556 -0.042 0.000 0.265 187 H C 0.036 175.464 175.328 0.167 0.000 0.969 187 H CA -0.000 56.121 56.048 0.121 0.000 1.155 187 H CB -0.097 29.716 29.762 0.085 0.000 1.394 187 H HN 0.393 nan 8.280 nan 0.000 0.570 188 L N 1.976 123.362 121.223 0.272 0.000 2.261 188 L HA 0.303 4.626 4.340 -0.029 0.000 0.289 188 L C 0.306 177.329 176.870 0.255 0.000 1.059 188 L CA -0.035 55.010 54.840 0.342 0.000 0.816 188 L CB 0.828 43.046 42.059 0.264 0.000 1.191 188 L HN -0.168 nan 8.230 nan 0.000 0.431 189 R N 3.177 123.826 120.500 0.248 0.000 2.358 189 R HA 0.423 4.745 4.340 -0.029 0.000 0.309 189 R C -1.036 175.149 176.300 -0.191 0.000 1.026 189 R CA -0.613 55.527 56.100 0.066 0.000 0.909 189 R CB 1.332 31.697 30.300 0.110 0.000 1.153 189 R HN 0.521 nan 8.270 nan 0.000 0.515 190 H N 3.968 122.856 119.070 -0.303 0.000 2.954 190 H HA 0.188 4.727 4.556 -0.028 0.000 0.361 190 H C -2.120 173.105 175.328 -0.173 0.000 1.122 190 H CA -1.795 54.009 56.048 -0.406 0.000 1.217 190 H CB 2.804 32.180 29.762 -0.644 0.000 1.776 190 H HN 0.249 nan 8.280 nan 0.000 0.533 191 P HA -0.078 nan 4.420 nan 0.000 0.223 191 P C -0.047 177.272 177.300 0.031 0.000 1.144 191 P CA 1.060 64.075 63.100 -0.141 0.000 0.783 191 P CB 0.408 31.978 31.700 -0.217 0.000 0.771 192 N N -0.658 118.208 118.700 0.276 0.000 2.238 192 N HA 0.246 4.969 4.740 -0.029 0.000 0.222 192 N C -0.024 175.569 175.510 0.138 0.000 1.133 192 N CA -0.121 53.057 53.050 0.214 0.000 0.854 192 N CB 0.270 38.902 38.487 0.242 0.000 1.041 192 N HN 0.163 nan 8.380 nan 0.000 0.510 193 I N 1.255 121.904 120.570 0.132 0.000 2.447 193 I HA 0.195 4.348 4.170 -0.029 0.000 0.287 193 I C -0.668 175.489 176.117 0.067 0.000 1.023 193 I CA -1.132 60.214 61.300 0.077 0.000 1.083 193 I CB 1.917 39.959 38.000 0.071 0.000 1.245 193 I HN -0.052 nan 8.210 nan 0.000 0.434 194 L N 6.411 127.676 121.223 0.070 0.000 2.601 194 L HA 0.016 4.339 4.340 -0.029 0.000 0.277 194 L C 0.524 177.419 176.870 0.043 0.000 1.219 194 L CA 0.505 55.374 54.840 0.047 0.000 0.915 194 L CB 0.063 42.162 42.059 0.066 0.000 1.160 194 L HN 0.522 nan 8.230 nan 0.000 0.494 195 R N 4.168 124.616 120.500 -0.087 0.000 2.389 195 R HA 0.411 4.734 4.340 -0.029 0.000 0.295 195 R C -1.192 174.909 176.300 -0.332 0.000 1.075 195 R CA -0.306 55.672 56.100 -0.204 0.000 1.005 195 R CB 0.556 30.642 30.300 -0.356 0.000 0.987 195 R HN 0.604 nan 8.270 nan 0.000 0.452 196 L N 6.089 127.249 121.223 -0.105 0.000 2.262 196 L HA 0.285 4.608 4.340 -0.029 0.000 0.288 196 L C -0.568 176.298 176.870 -0.007 0.000 1.035 196 L CA 0.179 55.004 54.840 -0.024 0.000 0.820 196 L CB 0.715 42.934 42.059 0.267 0.000 1.204 196 L HN 0.839 nan 8.230 nan 0.000 0.424 197 Y N 4.118 124.483 120.300 0.109 0.000 2.337 197 Y HA 0.381 4.916 4.550 -0.025 0.000 0.293 197 Y C 1.536 177.525 175.900 0.149 0.000 1.123 197 Y CA 0.311 58.477 58.100 0.110 0.000 1.201 197 Y CB 0.404 38.900 38.460 0.061 0.000 1.011 197 Y HN 0.736 nan 8.280 nan 0.000 0.545 198 G N -1.438 107.544 108.800 0.302 0.000 2.325 198 G HA2 0.384 4.327 3.960 -0.029 0.000 0.295 198 G HA3 0.384 4.327 3.960 -0.029 0.000 0.295 198 G C -2.134 172.995 174.900 0.383 0.000 1.274 198 G CA -0.364 44.934 45.100 0.330 0.000 0.857 198 G HN 0.106 nan 8.290 nan 0.000 0.499 199 Y N -1.903 118.578 120.300 0.301 0.000 2.741 199 Y HA 0.818 5.365 4.550 -0.005 0.000 0.339 199 Y C -1.194 174.998 175.900 0.487 0.000 1.226 199 Y CA -1.760 56.488 58.100 0.247 0.000 1.072 199 Y CB 1.025 39.540 38.460 0.091 0.000 1.331 199 Y HN 1.632 nan 8.280 nan 0.000 0.453 200 F N -1.230 118.947 119.950 0.378 0.000 2.817 200 F HA 0.825 5.336 4.527 -0.026 0.000 0.317 200 F C -1.565 174.580 175.800 0.575 0.000 1.168 200 F CA -0.901 57.324 58.000 0.376 0.000 0.911 200 F CB 1.545 40.710 39.000 0.275 0.000 1.337 200 F HN 1.026 nan 8.300 nan 0.000 0.464 201 H N -0.953 118.382 119.070 0.441 0.000 3.017 201 H HA 0.740 5.284 4.556 -0.021 0.000 0.346 201 H C -2.174 173.366 175.328 0.354 0.000 1.286 201 H CA -0.734 55.514 56.048 0.333 0.000 1.120 201 H CB 1.645 31.515 29.762 0.181 0.000 1.860 201 H HN 0.796 nan 8.280 nan 0.000 0.542 202 D N -0.219 120.302 120.400 0.201 0.000 2.801 202 D HA 0.488 5.111 4.640 -0.029 0.000 0.277 202 D C 1.439 177.772 176.300 0.055 0.000 1.125 202 D CA -0.127 53.920 54.000 0.078 0.000 1.102 202 D CB 0.240 41.172 40.800 0.221 0.000 1.400 202 D HN 0.592 nan 8.370 nan 0.000 0.601 203 A N -0.601 122.257 122.820 0.063 0.000 1.909 203 A HA -0.177 4.126 4.320 -0.029 0.000 0.221 203 A C 1.770 179.406 177.584 0.087 0.000 1.223 203 A CA 3.838 55.915 52.037 0.067 0.000 0.658 203 A CB -1.460 17.582 19.000 0.070 0.000 0.831 203 A HN 0.900 nan 8.150 nan 0.000 0.462 204 T N -5.162 109.453 114.554 0.101 0.000 3.058 204 T HA 0.491 4.823 4.350 -0.029 0.000 0.278 204 T C 0.391 175.129 174.700 0.062 0.000 0.974 204 T CA -0.351 61.814 62.100 0.108 0.000 0.893 204 T CB 0.231 69.189 68.868 0.151 0.000 1.138 204 T HN 0.414 nan 8.240 nan 0.000 0.529 205 R N 0.233 120.716 120.500 -0.029 0.000 2.795 205 R HA 0.774 5.097 4.340 -0.029 0.000 0.275 205 R C -1.699 174.406 176.300 -0.325 0.000 0.981 205 R CA -0.808 55.102 56.100 -0.317 0.000 0.917 205 R CB 2.756 32.663 30.300 -0.657 0.000 1.202 205 R HN 0.037 nan 8.270 nan 0.000 0.469 206 V N 2.808 122.445 119.914 -0.462 0.000 2.459 206 V HA 0.426 4.529 4.120 -0.029 0.000 0.295 206 V C -1.208 174.545 176.094 -0.568 0.000 1.029 206 V CA -0.714 61.403 62.300 -0.304 0.000 0.874 206 V CB 1.273 32.982 31.823 -0.191 0.000 0.985 206 V HN 0.589 nan 8.190 nan 0.000 0.438 207 Y N 4.741 124.775 120.300 -0.443 0.000 2.364 207 Y HA 0.671 5.203 4.550 -0.030 0.000 0.340 207 Y C -0.051 175.586 175.900 -0.439 0.000 0.975 207 Y CA -0.809 56.921 58.100 -0.616 0.000 1.089 207 Y CB 1.586 39.267 38.460 -1.298 0.000 1.192 207 Y HN 0.380 nan 8.280 nan 0.000 0.454 208 L N 5.114 126.242 121.223 -0.158 0.000 2.313 208 L HA 0.549 4.871 4.340 -0.029 0.000 0.283 208 L C -0.645 176.152 176.870 -0.122 0.000 1.013 208 L CA -0.745 54.038 54.840 -0.097 0.000 0.816 208 L CB 1.563 43.520 42.059 -0.170 0.000 1.236 208 L HN 0.573 nan 8.230 nan 0.000 0.419 209 I N 4.768 125.310 120.570 -0.047 0.000 2.297 209 I HA 0.350 4.502 4.170 -0.029 0.000 0.291 209 I C -0.269 175.835 176.117 -0.023 0.000 1.033 209 I CA -0.134 61.127 61.300 -0.064 0.000 1.253 209 I CB 0.776 38.744 38.000 -0.053 0.000 1.396 209 I HN 0.402 nan 8.210 nan 0.000 0.476 210 L N 5.217 126.400 121.223 -0.067 0.000 2.303 210 L HA 0.476 4.799 4.340 -0.029 0.000 0.266 210 L C 0.288 177.142 176.870 -0.027 0.000 1.011 210 L CA -0.836 53.909 54.840 -0.158 0.000 0.818 210 L CB 1.764 43.667 42.059 -0.260 0.000 1.326 210 L HN 0.546 nan 8.230 nan 0.000 0.435 211 E N 0.641 120.728 120.200 -0.188 0.000 2.392 211 E HA -0.008 4.324 4.350 -0.029 0.000 0.264 211 E C -1.610 175.069 176.600 0.132 0.000 1.024 211 E CA -0.327 56.096 56.400 0.038 0.000 0.903 211 E CB 0.734 30.382 29.700 -0.086 0.000 0.963 211 E HN 0.400 nan 8.360 nan 0.000 0.432 212 Y N 2.996 123.321 120.300 0.041 0.000 2.326 212 Y HA 0.452 4.983 4.550 -0.031 0.000 0.337 212 Y C -0.806 175.085 175.900 -0.014 0.000 1.023 212 Y CA -1.133 56.956 58.100 -0.020 0.000 1.143 212 Y CB 1.208 39.629 38.460 -0.065 0.000 1.183 212 Y HN 0.494 nan 8.280 nan 0.000 0.485 213 A N 9.786 132.310 122.820 -0.493 0.000 2.322 213 A HA 0.402 4.704 4.320 -0.029 0.000 0.327 213 A C -1.877 175.214 177.584 -0.822 0.000 1.394 213 A CA -1.527 50.230 52.037 -0.466 0.000 0.921 213 A CB 0.117 18.981 19.000 -0.225 0.000 1.153 213 A HN 0.711 nan 8.150 nan 0.000 0.523 214 P HA -0.137 nan 4.420 nan 0.000 0.218 214 P C 0.786 177.927 177.300 -0.266 0.000 1.148 214 P CA 0.905 63.623 63.100 -0.637 0.000 0.822 214 P CB 0.240 31.762 31.700 -0.297 0.000 0.784 215 L N -1.325 119.781 121.223 -0.195 0.000 2.591 215 L HA 0.306 4.628 4.340 -0.029 0.000 0.228 215 L C 1.594 178.420 176.870 -0.074 0.000 1.133 215 L CA 0.925 55.705 54.840 -0.100 0.000 0.880 215 L CB -1.205 40.809 42.059 -0.074 0.000 1.033 215 L HN 0.169 nan 8.230 nan 0.000 0.450 216 G N -0.536 108.204 108.800 -0.100 0.000 2.542 216 G HA2 -0.256 3.686 3.960 -0.029 0.000 0.235 216 G HA3 -0.256 3.686 3.960 -0.029 0.000 0.235 216 G C 0.079 174.963 174.900 -0.026 0.000 1.286 216 G CA -0.192 44.882 45.100 -0.044 0.000 0.904 216 G HN 0.396 nan 8.290 nan 0.000 0.577 217 T N -2.237 112.333 114.554 0.026 0.000 2.928 217 T HA 0.622 4.954 4.350 -0.029 0.000 0.284 217 T C 1.496 176.245 174.700 0.081 0.000 1.008 217 T CA 0.310 62.444 62.100 0.057 0.000 1.057 217 T CB 1.762 70.705 68.868 0.125 0.000 1.018 217 T HN 1.304 nan 8.240 nan 0.000 0.493 218 V N 1.502 121.463 119.914 0.079 0.000 2.515 218 V HA -0.088 4.014 4.120 -0.029 0.000 0.250 218 V C 2.077 178.326 176.094 0.257 0.000 1.058 218 V CA 1.594 63.974 62.300 0.133 0.000 1.064 218 V CB -1.437 30.414 31.823 0.046 0.000 0.675 218 V HN 0.936 nan 8.190 nan 0.000 0.461 219 Y N 1.609 121.986 120.300 0.128 0.000 2.128 219 Y HA -0.300 4.233 4.550 -0.027 0.000 0.284 219 Y C 2.784 178.741 175.900 0.095 0.000 1.154 219 Y CA 2.372 60.538 58.100 0.109 0.000 1.149 219 Y CB -0.311 38.187 38.460 0.064 0.000 0.976 219 Y HN 0.099 nan 8.280 nan 0.000 0.505 220 R N 0.115 120.620 120.500 0.008 0.000 2.073 220 R HA -0.233 4.090 4.340 -0.029 0.000 0.234 220 R C 2.269 178.537 176.300 -0.053 0.000 1.134 220 R CA 1.951 58.012 56.100 -0.065 0.000 0.952 220 R CB -0.390 29.945 30.300 0.057 0.000 0.850 220 R HN 0.410 nan 8.270 nan 0.000 0.433 221 E N 0.638 120.882 120.200 0.073 0.000 2.085 221 E HA -0.180 4.153 4.350 -0.029 0.000 0.194 221 E C 1.968 178.706 176.600 0.231 0.000 0.994 221 E CA 1.189 57.697 56.400 0.180 0.000 0.801 221 E CB -0.266 29.591 29.700 0.262 0.000 0.743 221 E HN 0.370 nan 8.360 nan 0.000 0.453 222 L N 0.087 121.378 121.223 0.113 0.000 2.046 222 L HA -0.236 4.086 4.340 -0.029 0.000 0.208 222 L C 2.153 178.877 176.870 -0.242 0.000 1.077 222 L CA 1.350 56.023 54.840 -0.279 0.000 0.747 222 L CB -0.250 41.613 42.059 -0.327 0.000 0.896 222 L HN 0.281 nan 8.230 nan 0.000 0.432 223 Q N -0.332 119.293 119.800 -0.293 0.000 2.119 223 Q HA -0.244 4.078 4.340 -0.029 0.000 0.201 223 Q C 1.986 177.910 176.000 -0.126 0.000 0.972 223 Q CA 1.368 57.018 55.803 -0.255 0.000 0.847 223 Q CB -0.277 28.244 28.738 -0.362 0.000 0.903 223 Q HN 0.462 nan 8.270 nan 0.000 0.433 224 K N 0.466 120.820 120.400 -0.077 0.000 2.057 224 K HA -0.034 4.269 4.320 -0.029 0.000 0.206 224 K C 1.882 178.475 176.600 -0.011 0.000 1.050 224 K CA 0.747 57.017 56.287 -0.028 0.000 0.935 224 K CB 0.069 32.570 32.500 0.001 0.000 0.715 224 K HN 0.138 nan 8.250 nan 0.000 0.439 225 L N 0.123 121.356 121.223 0.016 0.000 2.477 225 L HA 0.014 4.337 4.340 -0.029 0.000 0.220 225 L C 1.404 178.253 176.870 -0.034 0.000 1.106 225 L CA 0.715 55.572 54.840 0.028 0.000 0.851 225 L CB -0.005 42.144 42.059 0.150 0.000 0.994 225 L HN 0.485 nan 8.230 nan 0.000 0.462 226 S N -0.202 115.447 115.700 -0.085 0.000 1.718 226 S HA -0.281 4.172 4.470 -0.029 0.000 0.238 226 S C 0.331 174.839 174.600 -0.153 0.000 0.893 226 S CA 1.356 59.492 58.200 -0.108 0.000 1.410 226 S CB -1.256 61.897 63.200 -0.079 0.000 1.761 226 S HN 0.663 nan 8.310 nan 0.000 0.531 227 K N 0.261 120.565 120.400 -0.160 0.000 2.597 227 K HA 0.674 4.976 4.320 -0.029 0.000 0.282 227 K C -1.190 175.388 176.600 -0.037 0.000 0.975 227 K CA -1.127 55.048 56.287 -0.186 0.000 0.867 227 K CB 0.537 32.966 32.500 -0.118 0.000 1.465 227 K HN 0.250 nan 8.250 nan 0.000 0.417 228 F N 1.394 121.361 119.950 0.027 0.000 2.432 228 F HA 0.231 4.740 4.527 -0.030 0.000 0.329 228 F C 0.650 176.446 175.800 -0.006 0.000 1.076 228 F CA -0.910 57.079 58.000 -0.019 0.000 1.018 228 F CB 1.438 40.410 39.000 -0.046 0.000 1.201 228 F HN 0.745 nan 8.300 nan 0.000 0.489 229 D N 0.149 120.641 120.400 0.152 0.000 2.398 229 D HA 0.048 4.671 4.640 -0.029 0.000 0.247 229 D C 0.592 176.954 176.300 0.104 0.000 1.227 229 D CA -0.360 53.689 54.000 0.081 0.000 0.980 229 D CB 0.460 41.261 40.800 0.002 0.000 1.106 229 D HN 0.570 nan 8.370 nan 0.000 0.493 230 E N -0.933 119.336 120.200 0.115 0.000 2.110 230 E HA -0.280 4.053 4.350 -0.029 0.000 0.193 230 E C 1.758 178.283 176.600 -0.125 0.000 0.988 230 E CA 1.033 57.511 56.400 0.130 0.000 0.804 230 E CB -0.062 29.736 29.700 0.162 0.000 0.745 230 E HN 0.655 nan 8.360 nan 0.000 0.458 231 Q N 1.320 121.026 119.800 -0.156 0.000 2.020 231 Q HA -0.213 4.109 4.340 -0.029 0.000 0.202 231 Q C 2.321 178.150 176.000 -0.286 0.000 0.982 231 Q CA 1.446 57.112 55.803 -0.228 0.000 0.838 231 Q CB -0.047 28.581 28.738 -0.184 0.000 0.899 231 Q HN 0.074 nan 8.270 nan 0.000 0.423 232 R N -0.544 119.758 120.500 -0.330 0.000 2.081 232 R HA -0.106 4.217 4.340 -0.029 0.000 0.235 232 R C 2.015 177.901 176.300 -0.689 0.000 1.131 232 R CA 1.885 57.611 56.100 -0.622 0.000 0.960 232 R CB -0.265 29.580 30.300 -0.759 0.000 0.856 232 R HN 0.283 nan 8.270 nan 0.000 0.436 233 T N 0.722 115.122 114.554 -0.257 0.000 2.674 233 T HA -0.097 4.235 4.350 -0.029 0.000 0.265 233 T C 1.860 176.634 174.700 0.123 0.000 1.039 233 T CA 1.463 63.612 62.100 0.081 0.000 1.150 233 T CB -0.386 68.752 68.868 0.450 0.000 0.864 233 T HN 0.469 nan 8.240 nan 0.000 0.427 234 A N 1.280 124.065 122.820 -0.059 0.000 1.940 234 A HA -0.165 4.137 4.320 -0.029 0.000 0.219 234 A C 2.526 180.073 177.584 -0.062 0.000 1.176 234 A CA 2.219 54.157 52.037 -0.165 0.000 0.631 234 A CB -1.266 17.390 19.000 -0.574 0.000 0.814 234 A HN 0.508 nan 8.150 nan 0.000 0.446 235 T N -1.344 113.126 114.554 -0.140 0.000 2.737 235 T HA -0.122 4.211 4.350 -0.029 0.000 0.265 235 T C 1.742 176.491 174.700 0.082 0.000 1.038 235 T CA 1.458 63.505 62.100 -0.088 0.000 1.144 235 T CB -0.478 68.269 68.868 -0.202 0.000 0.866 235 T HN 0.628 nan 8.240 nan 0.000 0.434 236 Y N 0.776 121.060 120.300 -0.027 0.000 2.181 236 Y HA -0.117 4.417 4.550 -0.026 0.000 0.288 236 Y C 2.518 178.521 175.900 0.172 0.000 1.146 236 Y CA 0.127 58.245 58.100 0.030 0.000 1.164 236 Y CB -0.188 38.216 38.460 -0.093 0.000 0.982 236 Y HN 0.127 nan 8.280 nan 0.000 0.515 237 I N -0.197 120.615 120.570 0.404 0.000 2.286 237 I HA -0.248 3.905 4.170 -0.029 0.000 0.248 237 I C 2.229 178.473 176.117 0.211 0.000 1.115 237 I CA 1.493 62.987 61.300 0.325 0.000 1.392 237 I CB -1.514 36.689 38.000 0.338 0.000 1.065 237 I HN 0.226 nan 8.210 nan 0.000 0.418 238 T N 0.729 115.384 114.554 0.169 0.000 2.737 238 T HA -0.152 4.181 4.350 -0.029 0.000 0.265 238 T C 1.783 176.557 174.700 0.123 0.000 1.038 238 T CA 1.316 63.489 62.100 0.121 0.000 1.144 238 T CB -0.115 68.799 68.868 0.078 0.000 0.866 238 T HN 0.429 nan 8.240 nan 0.000 0.434 239 E N 0.769 121.054 120.200 0.141 0.000 2.077 239 E HA -0.037 4.296 4.350 -0.029 0.000 0.193 239 E C 2.264 178.932 176.600 0.112 0.000 0.989 239 E CA 0.773 57.254 56.400 0.136 0.000 0.800 239 E CB -0.279 29.505 29.700 0.139 0.000 0.746 239 E HN 0.391 nan 8.360 nan 0.000 0.452 240 L N 0.708 122.005 121.223 0.122 0.000 2.046 240 L HA -0.182 4.141 4.340 -0.029 0.000 0.208 240 L C 2.602 179.496 176.870 0.041 0.000 1.077 240 L CA 1.063 55.954 54.840 0.085 0.000 0.747 240 L CB -0.421 41.720 42.059 0.136 0.000 0.896 240 L HN 0.147 nan 8.230 nan 0.000 0.432 241 A N -0.053 122.809 122.820 0.069 0.000 1.933 241 A HA -0.239 4.064 4.320 -0.029 0.000 0.218 241 A C 1.996 179.588 177.584 0.013 0.000 1.175 241 A CA 2.132 54.194 52.037 0.042 0.000 0.628 241 A CB -0.790 18.257 19.000 0.079 0.000 0.814 241 A HN 0.533 nan 8.150 nan 0.000 0.444 242 N N -0.244 118.483 118.700 0.045 0.000 2.142 242 N HA -0.033 4.690 4.740 -0.029 0.000 0.186 242 N C 2.000 177.451 175.510 -0.097 0.000 1.023 242 N CA 0.908 54.000 53.050 0.069 0.000 0.852 242 N CB -0.206 38.391 38.487 0.183 0.000 0.998 242 N HN 0.488 nan 8.380 nan 0.000 0.424 243 A N 1.256 123.931 122.820 -0.242 0.000 1.873 243 A HA -0.071 4.232 4.320 -0.029 0.000 0.215 243 A C 2.112 179.555 177.584 -0.234 0.000 1.186 243 A CA 0.982 52.709 52.037 -0.517 0.000 0.616 243 A CB -0.719 18.111 19.000 -0.282 0.000 0.823 243 A HN 0.169 nan 8.150 nan 0.000 0.442 244 L N -0.650 120.470 121.223 -0.173 0.000 2.131 244 L HA -0.143 4.179 4.340 -0.029 0.000 0.210 244 L C 2.895 179.504 176.870 -0.435 0.000 1.092 244 L CA 1.400 56.077 54.840 -0.271 0.000 0.759 244 L CB -0.375 41.536 42.059 -0.247 0.000 0.903 244 L HN 0.507 nan 8.230 nan 0.000 0.435 245 S N -0.791 114.774 115.700 -0.225 0.000 2.368 245 S HA -0.246 4.207 4.470 -0.029 0.000 0.224 245 S C 2.062 176.652 174.600 -0.016 0.000 1.029 245 S CA 1.057 59.184 58.200 -0.121 0.000 0.988 245 S CB -0.314 62.888 63.200 0.002 0.000 0.838 245 S HN 0.489 nan 8.310 nan 0.000 0.462 246 Y N 1.425 121.660 120.300 -0.108 0.000 2.145 246 Y HA -0.178 4.353 4.550 -0.031 0.000 0.286 246 Y C 2.612 178.502 175.900 -0.016 0.000 1.145 246 Y CA 1.661 59.740 58.100 -0.035 0.000 1.148 246 Y CB -1.006 37.415 38.460 -0.066 0.000 0.981 246 Y HN 0.386 nan 8.280 nan 0.000 0.507 247 C N 0.394 119.686 119.300 -0.015 0.000 2.413 247 C HA -0.241 4.201 4.460 -0.029 0.000 0.276 247 C C 2.586 177.596 174.990 0.032 0.000 1.236 247 C CA 1.789 60.794 59.018 -0.022 0.000 1.735 247 C CB -1.594 26.183 27.740 0.060 0.000 2.031 247 C HN 0.678 nan 8.230 nan 0.000 0.474 248 H N 0.700 119.736 119.070 -0.056 0.000 2.352 248 H HA -0.146 4.390 4.556 -0.033 0.000 0.299 248 H C 2.444 177.724 175.328 -0.080 0.000 1.097 248 H CA 1.521 57.542 56.048 -0.046 0.000 1.311 248 H CB -0.191 29.566 29.762 -0.008 0.000 1.377 248 H HN 0.615 nan 8.280 nan 0.000 0.504 249 S N 0.838 116.547 115.700 0.015 0.000 2.469 249 S HA -0.103 4.350 4.470 -0.029 0.000 0.238 249 S C 1.508 176.034 174.600 -0.123 0.000 0.998 249 S CA 1.024 59.190 58.200 -0.057 0.000 0.957 249 S CB -0.037 63.115 63.200 -0.081 0.000 0.764 249 S HN 0.333 nan 8.310 nan 0.000 0.514 250 K N 0.304 120.600 120.400 -0.173 0.000 2.514 250 K HA 0.267 4.569 4.320 -0.029 0.000 0.207 250 K C -0.234 176.318 176.600 -0.080 0.000 1.035 250 K CA -0.398 55.790 56.287 -0.164 0.000 1.113 250 K CB 0.323 32.667 32.500 -0.260 0.000 0.846 250 K HN 0.041 nan 8.250 nan 0.000 0.491 251 R N -1.114 119.357 120.500 -0.049 0.000 3.863 251 R HA -0.139 4.184 4.340 -0.029 0.000 0.313 251 R C -0.506 175.779 176.300 -0.024 0.000 1.202 251 R CA 0.459 56.535 56.100 -0.041 0.000 0.852 251 R CB -3.118 27.155 30.300 -0.045 0.000 1.292 251 R HN 0.006 nan 8.270 nan 0.000 0.519 252 V N 2.693 122.612 119.914 0.009 0.000 2.394 252 V HA 0.617 4.719 4.120 -0.029 0.000 0.282 252 V C 1.079 177.239 176.094 0.111 0.000 1.031 252 V CA -0.452 61.871 62.300 0.037 0.000 0.881 252 V CB 1.620 33.461 31.823 0.030 0.000 0.982 252 V HN 0.306 nan 8.190 nan 0.000 0.451 253 I N 0.806 121.428 120.570 0.087 0.000 3.264 253 I HA 0.607 4.759 4.170 -0.029 0.000 0.315 253 I C 0.126 176.371 176.117 0.214 0.000 1.154 253 I CA -1.059 60.324 61.300 0.138 0.000 0.962 253 I CB 2.019 40.010 38.000 -0.016 0.000 1.265 253 I HN 0.790 nan 8.210 nan 0.000 0.463 254 H N 1.437 120.575 119.070 0.112 0.000 2.847 254 H HA -0.093 4.446 4.556 -0.028 0.000 0.336 254 H C -0.980 174.388 175.328 0.067 0.000 1.221 254 H CA -0.255 55.854 56.048 0.102 0.000 1.162 254 H CB -0.153 29.675 29.762 0.110 0.000 1.566 254 H HN 0.508 nan 8.280 nan 0.000 0.430 255 R N 1.901 122.482 120.500 0.135 0.000 2.404 255 R HA 0.121 4.444 4.340 -0.029 0.000 0.291 255 R C 0.072 176.366 176.300 -0.010 0.000 1.025 255 R CA -0.617 55.490 56.100 0.011 0.000 0.991 255 R CB 0.687 31.004 30.300 0.028 0.000 1.053 255 R HN 0.385 nan 8.270 nan 0.000 0.479 256 D N 3.754 124.103 120.400 -0.084 0.000 2.435 256 D HA 0.054 4.676 4.640 -0.029 0.000 0.230 256 D C 0.722 176.970 176.300 -0.086 0.000 1.215 256 D CA -0.218 53.727 54.000 -0.092 0.000 0.947 256 D CB 0.175 40.903 40.800 -0.121 0.000 1.048 256 D HN 0.552 nan 8.370 nan 0.000 0.512 257 I N 0.798 121.326 120.570 -0.070 0.000 3.862 257 I HA 0.177 4.329 4.170 -0.029 0.000 0.328 257 I C 0.599 176.630 176.117 -0.144 0.000 1.474 257 I CA -0.897 60.365 61.300 -0.063 0.000 1.215 257 I CB -0.378 37.623 38.000 0.002 0.000 1.183 257 I HN -0.004 nan 8.210 nan 0.000 0.413 258 K N 0.577 120.788 120.400 -0.314 0.000 2.319 258 K HA 0.312 4.615 4.320 -0.029 0.000 0.265 258 K C -1.962 174.540 176.600 -0.164 0.000 1.000 258 K CA -1.104 54.871 56.287 -0.521 0.000 0.943 258 K CB -0.018 31.990 32.500 -0.821 0.000 0.950 258 K HN -0.136 nan 8.250 nan 0.000 0.485 259 P HA -0.279 nan 4.420 nan 0.000 0.218 259 P C 0.669 178.063 177.300 0.157 0.000 1.152 259 P CA 1.594 64.816 63.100 0.205 0.000 0.857 259 P CB 0.004 31.927 31.700 0.372 0.000 0.787 260 E N -1.389 118.830 120.200 0.032 0.000 2.338 260 E HA -0.109 4.224 4.350 -0.029 0.000 0.197 260 E C 0.772 177.355 176.600 -0.029 0.000 1.007 260 E CA 0.887 57.264 56.400 -0.039 0.000 0.849 260 E CB -0.978 28.576 29.700 -0.244 0.000 0.774 260 E HN 0.359 nan 8.360 nan 0.000 0.506 261 N N 0.572 119.249 118.700 -0.038 0.000 2.270 261 N HA 0.170 4.893 4.740 -0.029 0.000 0.198 261 N C -0.166 175.343 175.510 -0.001 0.000 1.117 261 N CA 0.129 53.164 53.050 -0.024 0.000 0.845 261 N CB 0.687 39.144 38.487 -0.049 0.000 0.980 261 N HN 0.168 nan 8.380 nan 0.000 0.486 262 L N 1.360 122.590 121.223 0.012 0.000 2.287 262 L HA 0.473 4.796 4.340 -0.029 0.000 0.287 262 L C -0.155 176.699 176.870 -0.026 0.000 1.022 262 L CA -0.452 54.384 54.840 -0.006 0.000 0.814 262 L CB 1.501 43.562 42.059 0.003 0.000 1.217 262 L HN -0.225 nan 8.230 nan 0.000 0.420 263 L N 3.930 125.126 121.223 -0.046 0.000 2.332 263 L HA 0.620 4.943 4.340 -0.029 0.000 0.269 263 L C -0.531 176.282 176.870 -0.096 0.000 1.016 263 L CA -0.795 54.008 54.840 -0.061 0.000 0.809 263 L CB 1.989 44.014 42.059 -0.056 0.000 1.280 263 L HN 0.435 nan 8.230 nan 0.000 0.447 264 L N 0.546 121.708 121.223 -0.102 0.000 2.341 264 L HA 0.573 4.896 4.340 -0.029 0.000 0.278 264 L C 0.485 177.290 176.870 -0.110 0.000 1.005 264 L CA -0.532 54.248 54.840 -0.100 0.000 0.818 264 L CB 1.672 43.682 42.059 -0.082 0.000 1.259 264 L HN 0.650 nan 8.230 nan 0.000 0.418 265 G N 0.300 109.051 108.800 -0.081 0.000 2.563 265 G HA2 0.215 4.157 3.960 -0.029 0.000 0.283 265 G HA3 0.215 4.157 3.960 -0.029 0.000 0.283 265 G C 1.027 175.882 174.900 -0.076 0.000 1.309 265 G CA 0.204 45.255 45.100 -0.081 0.000 1.022 265 G HN 0.739 nan 8.290 nan 0.000 0.501 266 S N -1.118 114.545 115.700 -0.062 0.000 2.420 266 S HA -0.078 4.375 4.470 -0.029 0.000 0.237 266 S C 1.900 176.481 174.600 -0.031 0.000 1.023 266 S CA 1.554 59.727 58.200 -0.045 0.000 0.991 266 S CB -0.185 63.004 63.200 -0.017 0.000 0.792 266 S HN 1.128 nan 8.310 nan 0.000 0.488 267 A N 0.095 122.900 122.820 -0.024 0.000 2.460 267 A HA 0.656 4.959 4.320 -0.029 0.000 0.258 267 A C 1.503 179.073 177.584 -0.023 0.000 1.300 267 A CA 0.247 52.271 52.037 -0.021 0.000 0.913 267 A CB -0.823 18.168 19.000 -0.015 0.000 1.031 267 A HN 1.494 nan 8.150 nan 0.000 0.512 268 G N 0.497 109.282 108.800 -0.026 0.000 2.143 268 G HA2 -0.253 3.690 3.960 -0.029 0.000 0.249 268 G HA3 -0.253 3.690 3.960 -0.029 0.000 0.249 268 G C -0.066 174.850 174.900 0.026 0.000 0.981 268 G CA 0.217 45.310 45.100 -0.011 0.000 0.665 268 G HN 0.858 nan 8.290 nan 0.000 0.528 269 E N 0.806 121.011 120.200 0.008 0.000 2.338 269 E HA 0.418 4.751 4.350 -0.029 0.000 0.272 269 E C 0.593 177.190 176.600 -0.006 0.000 1.029 269 E CA -0.820 55.595 56.400 0.025 0.000 0.872 269 E CB 1.792 31.500 29.700 0.013 0.000 1.015 269 E HN 0.554 nan 8.360 nan 0.000 0.417 270 L N 2.336 123.553 121.223 -0.009 0.000 2.461 270 L HA 0.114 4.437 4.340 -0.029 0.000 0.272 270 L C -0.272 176.576 176.870 -0.036 0.000 1.197 270 L CA 0.126 54.906 54.840 -0.100 0.000 0.836 270 L CB 0.366 42.331 42.059 -0.156 0.000 1.105 270 L HN 0.393 nan 8.230 nan 0.000 0.477 271 K N 7.056 127.426 120.400 -0.050 0.000 2.613 271 K HA 0.382 4.685 4.320 -0.029 0.000 0.248 271 K C -0.975 175.624 176.600 -0.002 0.000 0.959 271 K CA -0.438 55.844 56.287 -0.009 0.000 0.855 271 K CB 1.798 34.288 32.500 -0.016 0.000 1.143 271 K HN 0.588 nan 8.250 nan 0.000 0.437 272 I N 2.198 122.778 120.570 0.017 0.000 2.517 272 I HA 0.007 4.160 4.170 -0.029 0.000 0.285 272 I C 0.490 176.639 176.117 0.053 0.000 1.106 272 I CA 0.134 61.447 61.300 0.021 0.000 1.402 272 I CB 0.681 38.689 38.000 0.014 0.000 1.399 272 I HN 0.564 nan 8.210 nan 0.000 0.535 273 A N 7.195 130.051 122.820 0.061 0.000 3.064 273 A HA 0.319 4.622 4.320 -0.029 0.000 0.339 273 A C -0.540 177.136 177.584 0.152 0.000 1.078 273 A CA -0.570 51.547 52.037 0.133 0.000 0.869 273 A CB -0.149 18.898 19.000 0.078 0.000 1.067 273 A HN 0.732 nan 8.150 nan 0.000 0.480 274 D N 0.701 121.171 120.400 0.116 0.000 2.476 274 D HA 0.509 5.132 4.640 -0.029 0.000 0.251 274 D C -1.215 175.012 176.300 -0.121 0.000 1.291 274 D CA -0.139 53.885 54.000 0.040 0.000 0.939 274 D CB 0.801 41.579 40.800 -0.035 0.000 1.221 274 D HN 0.167 nan 8.370 nan 0.000 0.567 294 D N 0.035 120.345 120.400 -0.150 0.000 2.309 294 D HA -0.065 4.558 4.640 -0.029 0.000 0.212 294 D C 0.686 176.747 176.300 -0.399 0.000 0.968 294 D CA 1.637 55.434 54.000 -0.338 0.000 0.882 294 D CB 0.121 40.577 40.800 -0.574 0.000 0.918 294 D HN 0.536 nan 8.370 nan 0.000 0.503 295 Y N -0.241 120.108 120.300 0.081 0.000 2.531 295 Y HA 0.288 4.822 4.550 -0.027 0.000 0.249 295 Y C 0.763 176.808 175.900 0.241 0.000 1.168 295 Y CA -0.331 57.870 58.100 0.167 0.000 1.226 295 Y CB 0.217 38.733 38.460 0.094 0.000 1.177 295 Y HN -0.238 nan 8.280 nan 0.000 0.527 296 L N 4.650 126.005 121.223 0.220 0.000 2.331 296 L HA 0.293 4.616 4.340 -0.029 0.000 0.278 296 L C -2.112 174.635 176.870 -0.206 0.000 1.106 296 L CA -1.940 52.927 54.840 0.044 0.000 0.824 296 L CB 0.867 42.919 42.059 -0.011 0.000 1.142 296 L HN -0.116 nan 8.230 nan 0.000 0.443 297 P HA 0.197 nan 4.420 nan 0.000 0.276 297 P C -2.394 174.309 177.300 -0.995 0.000 1.252 297 P CA -1.674 60.491 63.100 -1.559 0.000 0.802 297 P CB 0.522 31.507 31.700 -1.191 0.000 1.035 298 P HA -0.216 nan 4.420 nan 0.000 0.215 298 P C 1.670 178.701 177.300 -0.449 0.000 1.157 298 P CA 1.798 64.515 63.100 -0.639 0.000 0.874 298 P CB -0.245 31.030 31.700 -0.708 0.000 0.790 299 E N -0.302 119.603 120.200 -0.492 0.000 2.118 299 E HA -0.201 4.131 4.350 -0.029 0.000 0.195 299 E C 1.855 178.301 176.600 -0.257 0.000 0.992 299 E CA 1.444 57.657 56.400 -0.313 0.000 0.804 299 E CB -1.175 28.370 29.700 -0.259 0.000 0.741 299 E HN 0.296 nan 8.360 nan 0.000 0.458 300 M N 0.929 120.331 119.600 -0.329 0.000 2.123 300 M HA 0.004 4.467 4.480 -0.029 0.000 0.263 300 M C 2.777 178.971 176.300 -0.177 0.000 1.069 300 M CA 1.398 56.516 55.300 -0.303 0.000 1.133 300 M CB -0.440 31.926 32.600 -0.390 0.000 1.356 300 M HN 0.177 nan 8.290 nan 0.000 0.415 301 I N -1.755 118.733 120.570 -0.138 0.000 2.439 301 I HA -0.139 4.014 4.170 -0.029 0.000 0.251 301 I C 1.321 177.368 176.117 -0.116 0.000 1.139 301 I CA 1.508 62.787 61.300 -0.035 0.000 1.438 301 I CB -0.550 37.543 38.000 0.156 0.000 1.085 301 I HN 0.243 nan 8.210 nan 0.000 0.427 302 E N 1.739 121.865 120.200 -0.122 0.000 2.502 302 E HA 0.131 4.464 4.350 -0.029 0.000 0.194 302 E C 0.930 177.473 176.600 -0.096 0.000 1.062 302 E CA 0.380 56.718 56.400 -0.103 0.000 0.867 302 E CB 0.003 29.659 29.700 -0.074 0.000 0.888 302 E HN 0.737 nan 8.360 nan 0.000 0.510 303 G N 2.093 110.831 108.800 -0.102 0.000 2.370 303 G HA2 -0.306 3.636 3.960 -0.029 0.000 0.295 303 G HA3 -0.306 3.636 3.960 -0.029 0.000 0.295 303 G C -0.250 174.615 174.900 -0.059 0.000 1.045 303 G CA 0.454 45.507 45.100 -0.078 0.000 1.199 303 G HN 0.146 nan 8.290 nan 0.000 0.513 304 R N -1.054 119.411 120.500 -0.060 0.000 2.922 304 R HA 0.765 5.088 4.340 -0.029 0.000 0.256 304 R C 0.152 176.455 176.300 0.007 0.000 1.138 304 R CA -1.309 54.769 56.100 -0.037 0.000 0.995 304 R CB 0.644 30.910 30.300 -0.057 0.000 1.226 304 R HN 0.221 nan 8.270 nan 0.000 0.481 305 M N 2.128 121.731 119.600 0.005 0.000 2.242 305 M HA 0.162 4.625 4.480 -0.029 0.000 0.344 305 M C -0.454 175.875 176.300 0.049 0.000 1.140 305 M CA 0.404 55.717 55.300 0.022 0.000 1.160 305 M CB 0.649 33.227 32.600 -0.037 0.000 1.491 305 M HN 0.504 nan 8.290 nan 0.000 0.459 306 H N -0.211 118.790 119.070 -0.115 0.000 2.946 306 H HA 0.804 5.340 4.556 -0.034 0.000 0.365 306 H C -1.654 173.603 175.328 -0.119 0.000 1.197 306 H CA -1.065 54.900 56.048 -0.139 0.000 1.131 306 H CB 1.047 30.692 29.762 -0.194 0.000 1.849 306 H HN 0.667 nan 8.280 nan 0.000 0.555 307 D N -0.511 119.821 120.400 -0.113 0.000 3.096 307 D HA 0.049 4.672 4.640 -0.029 0.000 0.277 307 D C 1.203 177.442 176.300 -0.102 0.000 1.256 307 D CA -0.409 53.494 54.000 -0.161 0.000 1.044 307 D CB 0.178 40.902 40.800 -0.127 0.000 1.318 307 D HN 0.477 nan 8.370 nan 0.000 0.622 308 E N 0.326 120.430 120.200 -0.160 0.000 2.333 308 E HA -0.176 4.157 4.350 -0.029 0.000 0.198 308 E C 1.029 177.615 176.600 -0.024 0.000 1.007 308 E CA 0.857 57.114 56.400 -0.238 0.000 0.845 308 E CB -0.291 29.024 29.700 -0.642 0.000 0.766 308 E HN 0.279 nan 8.360 nan 0.000 0.507 309 K N 1.188 121.591 120.400 0.006 0.000 2.360 309 K HA -0.053 4.250 4.320 -0.029 0.000 0.201 309 K C 2.271 178.938 176.600 0.111 0.000 1.046 309 K CA 1.119 57.450 56.287 0.073 0.000 0.945 309 K CB -0.507 32.018 32.500 0.042 0.000 0.750 309 K HN 0.346 nan 8.250 nan 0.000 0.464 310 V N -0.850 119.110 119.914 0.077 0.000 2.594 310 V HA -0.173 3.930 4.120 -0.029 0.000 0.253 310 V C 1.495 177.709 176.094 0.198 0.000 1.069 310 V CA 1.714 64.061 62.300 0.078 0.000 1.082 310 V CB -0.332 31.461 31.823 -0.050 0.000 0.680 310 V HN 0.049 nan 8.190 nan 0.000 0.469 311 D N 0.464 120.996 120.400 0.220 0.000 2.224 311 D HA -0.028 4.595 4.640 -0.029 0.000 0.205 311 D C 2.179 178.606 176.300 0.213 0.000 0.965 311 D CA 0.958 55.105 54.000 0.245 0.000 0.852 311 D CB 0.053 41.039 40.800 0.311 0.000 0.947 311 D HN 0.369 nan 8.370 nan 0.000 0.494 312 L N 0.212 121.566 121.223 0.218 0.000 2.027 312 L HA -0.122 4.201 4.340 -0.029 0.000 0.206 312 L C 2.362 179.345 176.870 0.188 0.000 1.074 312 L CA 1.089 56.037 54.840 0.180 0.000 0.745 312 L CB -1.291 40.872 42.059 0.174 0.000 0.898 312 L HN 0.326 nan 8.230 nan 0.000 0.433 313 W N 1.123 122.451 121.300 0.047 0.000 2.335 313 W HA -0.228 4.413 4.660 -0.031 0.000 0.311 313 W C 2.427 178.970 176.519 0.041 0.000 1.213 313 W CA 1.794 59.157 57.345 0.030 0.000 1.274 313 W CB -0.262 29.201 29.460 0.005 0.000 1.148 313 W HN 0.137 nan 8.180 nan 0.000 0.498 314 S N 1.350 117.230 115.700 0.300 0.000 2.374 314 S HA -0.244 4.209 4.470 -0.029 0.000 0.227 314 S C 1.710 176.337 174.600 0.046 0.000 1.037 314 S CA 1.651 59.974 58.200 0.206 0.000 1.024 314 S CB -0.840 62.498 63.200 0.229 0.000 0.861 314 S HN 0.205 nan 8.310 nan 0.000 0.456 315 L N 1.773 123.022 121.223 0.043 0.000 2.083 315 L HA 0.009 4.332 4.340 -0.029 0.000 0.209 315 L C 2.315 179.140 176.870 -0.074 0.000 1.083 315 L CA 1.806 56.652 54.840 0.010 0.000 0.752 315 L CB -1.373 40.720 42.059 0.055 0.000 0.899 315 L HN 0.339 nan 8.230 nan 0.000 0.433 316 G N -1.610 107.098 108.800 -0.153 0.000 2.402 316 G HA2 -0.173 3.770 3.960 -0.029 0.000 0.216 316 G HA3 -0.173 3.770 3.960 -0.029 0.000 0.216 316 G C 1.580 176.262 174.900 -0.363 0.000 1.162 316 G CA 0.931 45.871 45.100 -0.267 0.000 0.777 316 G HN 0.295 nan 8.290 nan 0.000 0.539 317 V N 0.858 120.511 119.914 -0.434 0.000 2.295 317 V HA -0.139 3.964 4.120 -0.029 0.000 0.246 317 V C 2.895 178.841 176.094 -0.247 0.000 1.049 317 V CA 1.462 63.517 62.300 -0.408 0.000 1.024 317 V CB -0.445 31.219 31.823 -0.265 0.000 0.648 317 V HN 0.327 nan 8.190 nan 0.000 0.447 318 L N -0.795 120.301 121.223 -0.212 0.000 2.046 318 L HA -0.242 4.081 4.340 -0.029 0.000 0.208 318 L C 2.686 179.187 176.870 -0.616 0.000 1.077 318 L CA 1.810 56.376 54.840 -0.458 0.000 0.747 318 L CB -0.574 41.206 42.059 -0.465 0.000 0.896 318 L HN 0.506 nan 8.230 nan 0.000 0.432 319 C N -0.854 118.296 119.300 -0.250 0.000 2.413 319 C HA -0.270 4.172 4.460 -0.029 0.000 0.276 319 C C 2.813 177.815 174.990 0.019 0.000 1.248 319 C CA 0.944 59.959 59.018 -0.006 0.000 1.742 319 C CB -0.700 27.059 27.740 0.031 0.000 2.017 319 C HN 0.601 nan 8.230 nan 0.000 0.481 320 Y N 1.509 121.692 120.300 -0.196 0.000 2.163 320 Y HA -0.136 4.397 4.550 -0.029 0.000 0.288 320 Y C 2.451 178.278 175.900 -0.121 0.000 1.136 320 Y CA 2.455 60.445 58.100 -0.183 0.000 1.147 320 Y CB -0.700 37.519 38.460 -0.401 0.000 0.987 320 Y HN 0.507 nan 8.280 nan 0.000 0.509 321 E N -0.667 119.564 120.200 0.053 0.000 2.110 321 E HA -0.198 4.135 4.350 -0.029 0.000 0.193 321 E C 1.922 178.563 176.600 0.069 0.000 0.988 321 E CA 1.402 57.823 56.400 0.035 0.000 0.804 321 E CB -0.344 29.359 29.700 0.005 0.000 0.745 321 E HN 0.417 nan 8.360 nan 0.000 0.458 322 F N 0.868 120.847 119.950 0.049 0.000 2.102 322 F HA -0.144 4.365 4.527 -0.030 0.000 0.298 322 F C 2.194 178.000 175.800 0.011 0.000 1.105 322 F CA 0.974 59.008 58.000 0.057 0.000 1.239 322 F CB -0.840 38.388 39.000 0.379 0.000 0.991 322 F HN 0.091 nan 8.300 nan 0.000 0.474 323 L N -1.213 120.170 121.223 0.268 0.000 2.156 323 L HA -0.113 4.210 4.340 -0.029 0.000 0.208 323 L C 2.072 179.034 176.870 0.153 0.000 1.095 323 L CA 0.503 55.464 54.840 0.201 0.000 0.770 323 L CB -0.470 41.681 42.059 0.154 0.000 0.914 323 L HN -0.048 nan 8.230 nan 0.000 0.439 324 V N -1.268 118.624 119.914 -0.036 0.000 3.085 324 V HA 0.271 4.373 4.120 -0.029 0.000 0.245 324 V C 1.660 177.765 176.094 0.019 0.000 1.114 324 V CA 1.123 63.410 62.300 -0.022 0.000 1.108 324 V CB 0.406 31.954 31.823 -0.459 0.000 0.798 324 V HN 0.590 nan 8.190 nan 0.000 0.471 325 G N 1.252 110.032 108.800 -0.033 0.000 2.253 325 G HA2 -0.191 3.751 3.960 -0.029 0.000 0.209 325 G HA3 -0.191 3.751 3.960 -0.029 0.000 0.209 325 G C 0.198 175.096 174.900 -0.004 0.000 0.997 325 G CA 0.190 45.260 45.100 -0.049 0.000 0.640 325 G HN 0.746 nan 8.290 nan 0.000 0.496 326 K N 0.127 120.549 120.400 0.037 0.000 2.532 326 K HA 0.697 5.000 4.320 -0.029 0.000 0.265 326 K C -3.259 173.385 176.600 0.073 0.000 0.948 326 K CA -1.993 54.325 56.287 0.051 0.000 0.842 326 K CB 3.163 35.687 32.500 0.041 0.000 1.392 326 K HN 0.017 nan 8.250 nan 0.000 0.436 327 P HA 0.015 nan 4.420 nan 0.000 0.268 327 P C -1.936 175.130 177.300 -0.390 0.000 1.208 327 P CA -0.991 61.968 63.100 -0.234 0.000 0.777 327 P CB 0.345 31.784 31.700 -0.434 0.000 0.875 328 P HA -0.096 nan 4.420 nan 0.000 0.220 328 P C 0.610 177.224 177.300 -1.143 0.000 1.148 328 P CA 1.542 63.662 63.100 -1.633 0.000 0.803 328 P CB -0.136 29.937 31.700 -2.713 0.000 0.782 329 F N -0.199 119.512 119.950 -0.398 0.000 2.639 329 F HA 0.285 4.794 4.527 -0.030 0.000 0.300 329 F C 1.106 176.791 175.800 -0.191 0.000 1.109 329 F CA -0.981 56.880 58.000 -0.232 0.000 1.335 329 F CB -0.649 38.242 39.000 -0.182 0.000 1.014 329 F HN -0.187 nan 8.300 nan 0.000 0.537 330 E N 1.577 121.712 120.200 -0.107 0.000 2.502 330 E HA 0.328 4.661 4.350 -0.029 0.000 0.261 330 E C 0.015 176.587 176.600 -0.046 0.000 0.974 330 E CA 0.274 56.622 56.400 -0.086 0.000 0.936 330 E CB 0.681 30.332 29.700 -0.081 0.000 0.926 330 E HN 0.332 nan 8.360 nan 0.000 0.459 331 A N 3.394 126.183 122.820 -0.052 0.000 2.599 331 A HA 0.269 4.572 4.320 -0.029 0.000 0.290 331 A C 0.227 177.795 177.584 -0.026 0.000 1.101 331 A CA -0.748 51.274 52.037 -0.025 0.000 0.674 331 A CB 1.002 19.997 19.000 -0.008 0.000 1.277 331 A HN 0.613 nan 8.150 nan 0.000 0.419 332 N N 0.244 118.945 118.700 0.002 0.000 2.188 332 N HA -0.036 4.686 4.740 -0.029 0.000 0.184 332 N C 0.780 176.317 175.510 0.045 0.000 1.018 332 N CA 1.979 55.041 53.050 0.019 0.000 0.858 332 N CB -0.211 38.293 38.487 0.028 0.000 0.989 332 N HN 0.925 nan 8.380 nan 0.000 0.426 333 T N -3.213 111.377 114.554 0.060 0.000 2.924 333 T HA 0.350 4.683 4.350 -0.029 0.000 0.291 333 T C 0.765 175.552 174.700 0.144 0.000 1.045 333 T CA -0.768 61.417 62.100 0.143 0.000 1.015 333 T CB 1.120 70.070 68.868 0.136 0.000 1.103 333 T HN -0.100 nan 8.240 nan 0.000 0.496 334 Y N 1.001 121.308 120.300 0.011 0.000 2.165 334 Y HA -0.131 4.401 4.550 -0.031 0.000 0.286 334 Y C 2.834 178.791 175.900 0.094 0.000 1.155 334 Y CA 1.658 59.746 58.100 -0.020 0.000 1.164 334 Y CB -0.956 37.542 38.460 0.063 0.000 0.978 334 Y HN 0.624 nan 8.280 nan 0.000 0.513 335 Q N 0.227 120.230 119.800 0.338 0.000 2.061 335 Q HA -0.191 4.132 4.340 -0.029 0.000 0.204 335 Q C 2.058 178.171 176.000 0.188 0.000 0.984 335 Q CA 2.022 57.993 55.803 0.280 0.000 0.846 335 Q CB -0.415 28.420 28.738 0.161 0.000 0.902 335 Q HN 0.555 nan 8.270 nan 0.000 0.421 336 E N -0.468 119.801 120.200 0.115 0.000 2.106 336 E HA -0.120 4.213 4.350 -0.029 0.000 0.192 336 E C 1.878 178.504 176.600 0.042 0.000 0.984 336 E CA 1.413 57.855 56.400 0.068 0.000 0.806 336 E CB -0.044 29.684 29.700 0.047 0.000 0.750 336 E HN 0.352 nan 8.360 nan 0.000 0.458 337 T N 0.458 115.004 114.554 -0.014 0.000 2.737 337 T HA -0.150 4.183 4.350 -0.029 0.000 0.265 337 T C 1.495 176.138 174.700 -0.095 0.000 1.038 337 T CA 1.032 63.075 62.100 -0.095 0.000 1.144 337 T CB -0.390 68.325 68.868 -0.256 0.000 0.866 337 T HN 0.173 nan 8.240 nan 0.000 0.434 338 Y N 1.647 121.927 120.300 -0.032 0.000 2.165 338 Y HA -0.115 4.417 4.550 -0.031 0.000 0.286 338 Y C 2.515 178.372 175.900 -0.071 0.000 1.155 338 Y CA 1.071 59.136 58.100 -0.058 0.000 1.164 338 Y CB -0.310 38.136 38.460 -0.022 0.000 0.978 338 Y HN 0.135 nan 8.280 nan 0.000 0.513 339 K N 0.011 120.487 120.400 0.126 0.000 2.057 339 K HA -0.159 4.144 4.320 -0.029 0.000 0.206 339 K C 2.175 178.791 176.600 0.026 0.000 1.050 339 K CA 0.985 57.308 56.287 0.059 0.000 0.935 339 K CB 0.051 32.585 32.500 0.056 0.000 0.715 339 K HN 0.061 nan 8.250 nan 0.000 0.439 340 R N 0.698 121.216 120.500 0.031 0.000 2.081 340 R HA -0.082 4.240 4.340 -0.029 0.000 0.235 340 R C 2.321 178.575 176.300 -0.075 0.000 1.131 340 R CA 1.283 57.429 56.100 0.076 0.000 0.960 340 R CB -0.603 29.803 30.300 0.177 0.000 0.856 340 R HN 0.360 nan 8.270 nan 0.000 0.436 341 I N 0.496 120.870 120.570 -0.326 0.000 2.163 341 I HA -0.227 3.926 4.170 -0.029 0.000 0.240 341 I C 2.240 178.193 176.117 -0.273 0.000 1.081 341 I CA 1.171 62.070 61.300 -0.669 0.000 1.353 341 I CB -0.339 37.355 38.000 -0.508 0.000 1.054 341 I HN 0.032 nan 8.210 nan 0.000 0.407 342 S N 0.682 116.314 115.700 -0.114 0.000 2.374 342 S HA -0.181 4.272 4.470 -0.029 0.000 0.227 342 S C 1.873 176.484 174.600 0.019 0.000 1.037 342 S CA 1.407 59.602 58.200 -0.008 0.000 1.024 342 S CB -0.317 62.882 63.200 -0.002 0.000 0.861 342 S HN 0.418 nan 8.310 nan 0.000 0.456 343 R N 0.659 121.161 120.500 0.003 0.000 2.317 343 R HA 0.240 4.562 4.340 -0.029 0.000 0.208 343 R C 0.053 176.412 176.300 0.098 0.000 0.914 343 R CA 0.049 56.156 56.100 0.012 0.000 1.060 343 R CB 0.052 30.358 30.300 0.010 0.000 1.015 343 R HN 0.125 nan 8.270 nan 0.000 0.498 344 V N 2.242 122.259 119.914 0.171 0.000 5.820 344 V HA -0.253 3.850 4.120 -0.029 0.000 0.300 344 V C -0.044 176.305 176.094 0.424 0.000 0.585 344 V CA 1.594 64.138 62.300 0.407 0.000 0.629 344 V CB -1.896 30.188 31.823 0.436 0.000 0.291 344 V HN 0.530 nan 8.190 nan 0.000 0.887 345 E N 2.362 122.804 120.200 0.404 0.000 2.055 345 E HA 0.647 4.980 4.350 -0.029 0.000 0.274 345 E C -0.383 176.384 176.600 0.278 0.000 0.949 345 E CA -0.751 55.778 56.400 0.215 0.000 0.775 345 E CB 0.874 30.642 29.700 0.114 0.000 1.097 345 E HN 0.674 nan 8.360 nan 0.000 0.404 346 F N 0.648 120.528 119.950 -0.117 0.000 2.668 346 F HA 0.611 5.121 4.527 -0.027 0.000 0.309 346 F C -1.166 174.406 175.800 -0.380 0.000 1.117 346 F CA -0.900 56.873 58.000 -0.379 0.000 0.951 346 F CB 1.286 39.764 39.000 -0.870 0.000 1.323 346 F HN 0.153 nan 8.300 nan 0.000 0.451 347 T N -1.001 113.385 114.554 -0.281 0.000 2.924 347 T HA 0.750 5.083 4.350 -0.029 0.000 0.291 347 T C -1.350 173.267 174.700 -0.138 0.000 1.045 347 T CA -0.618 61.309 62.100 -0.287 0.000 1.015 347 T CB 1.748 70.543 68.868 -0.122 0.000 1.103 347 T HN 0.490 nan 8.240 nan 0.000 0.496 348 F N 1.587 121.541 119.950 0.008 0.000 2.420 348 F HA 0.570 5.080 4.527 -0.029 0.000 0.342 348 F C -2.026 173.663 175.800 -0.185 0.000 1.113 348 F CA -2.136 55.845 58.000 -0.031 0.000 1.059 348 F CB 0.961 39.913 39.000 -0.080 0.000 1.128 348 F HN 0.410 nan 8.300 nan 0.000 0.475 349 P HA 0.148 nan 4.420 nan 0.000 0.274 349 P C 0.106 177.149 177.300 -0.429 0.000 1.237 349 P CA -0.253 62.613 63.100 -0.390 0.000 0.793 349 P CB 0.780 31.977 31.700 -0.838 0.000 0.977 350 D N 0.327 120.579 120.400 -0.247 0.000 2.221 350 D HA -0.143 4.479 4.640 -0.029 0.000 0.204 350 D C 1.351 177.591 176.300 -0.100 0.000 0.982 350 D CA 1.320 55.249 54.000 -0.119 0.000 0.857 350 D CB -0.548 40.251 40.800 -0.002 0.000 0.934 350 D HN 0.520 nan 8.370 nan 0.000 0.475 351 F N -0.548 119.401 119.950 -0.002 0.000 2.811 351 F HA 0.191 4.700 4.527 -0.030 0.000 0.301 351 F C 0.551 176.339 175.800 -0.019 0.000 1.151 351 F CA -0.416 57.580 58.000 -0.007 0.000 1.412 351 F CB -0.508 38.490 39.000 -0.002 0.000 1.113 351 F HN -0.343 nan 8.300 nan 0.000 0.579 352 V N 3.076 122.810 119.914 -0.300 0.000 2.427 352 V HA 0.138 4.240 4.120 -0.029 0.000 0.268 352 V C 0.898 176.874 176.094 -0.196 0.000 1.046 352 V CA -0.419 61.755 62.300 -0.209 0.000 0.970 352 V CB 0.225 31.858 31.823 -0.317 0.000 1.001 352 V HN 0.499 nan 8.190 nan 0.000 0.476 353 T N 1.044 115.538 114.554 -0.100 0.000 2.748 353 T HA 0.103 4.436 4.350 -0.029 0.000 0.304 353 T C 1.138 175.712 174.700 -0.210 0.000 1.041 353 T CA 0.074 62.124 62.100 -0.083 0.000 1.033 353 T CB 0.950 69.862 68.868 0.074 0.000 0.995 353 T HN 0.747 nan 8.240 nan 0.000 0.536 354 E N 0.963 121.087 120.200 -0.126 0.000 2.058 354 E HA -0.123 4.210 4.350 -0.029 0.000 0.194 354 E C 2.288 178.798 176.600 -0.150 0.000 0.997 354 E CA 1.371 57.687 56.400 -0.141 0.000 0.801 354 E CB -0.955 28.713 29.700 -0.053 0.000 0.746 354 E HN 0.906 nan 8.360 nan 0.000 0.450 355 G N 0.704 109.471 108.800 -0.054 0.000 2.446 355 G HA2 -0.286 3.657 3.960 -0.029 0.000 0.217 355 G HA3 -0.286 3.657 3.960 -0.029 0.000 0.217 355 G C 1.652 176.229 174.900 -0.537 0.000 1.168 355 G CA 1.100 46.202 45.100 0.004 0.000 0.771 355 G HN 0.423 nan 8.290 nan 0.000 0.551 356 A N 0.820 122.972 122.820 -1.113 0.000 1.902 356 A HA -0.022 4.281 4.320 -0.029 0.000 0.217 356 A C 2.451 179.606 177.584 -0.715 0.000 1.181 356 A CA 1.674 52.882 52.037 -1.382 0.000 0.623 356 A CB -0.400 17.933 19.000 -1.111 0.000 0.818 356 A HN 0.373 nan 8.150 nan 0.000 0.443 357 R N -0.617 119.495 120.500 -0.647 0.000 2.091 357 R HA -0.176 4.147 4.340 -0.029 0.000 0.238 357 R C 2.025 178.168 176.300 -0.261 0.000 1.136 357 R CA 1.663 57.334 56.100 -0.715 0.000 0.959 357 R CB -0.513 29.230 30.300 -0.929 0.000 0.856 357 R HN 0.700 nan 8.270 nan 0.000 0.437 358 D N 0.532 120.814 120.400 -0.197 0.000 2.104 358 D HA -0.179 4.444 4.640 -0.029 0.000 0.194 358 D C 1.802 178.092 176.300 -0.017 0.000 0.994 358 D CA 0.885 54.875 54.000 -0.017 0.000 0.830 358 D CB 0.032 40.900 40.800 0.114 0.000 0.959 358 D HN 0.029 nan 8.370 nan 0.000 0.452 359 L N 0.349 121.434 121.223 -0.229 0.000 1.994 359 L HA -0.028 4.294 4.340 -0.029 0.000 0.208 359 L C 2.150 178.932 176.870 -0.146 0.000 1.071 359 L CA 1.556 56.187 54.840 -0.348 0.000 0.745 359 L CB -0.669 40.994 42.059 -0.659 0.000 0.892 359 L HN 0.231 nan 8.230 nan 0.000 0.431 360 I N -0.998 119.499 120.570 -0.123 0.000 2.179 360 I HA -0.306 3.847 4.170 -0.029 0.000 0.242 360 I C 2.408 178.584 176.117 0.098 0.000 1.088 360 I CA 1.455 62.751 61.300 -0.007 0.000 1.357 360 I CB -0.430 37.655 38.000 0.142 0.000 1.051 360 I HN 0.223 nan 8.210 nan 0.000 0.409 361 S N 0.221 116.066 115.700 0.242 0.000 2.383 361 S HA -0.164 4.289 4.470 -0.029 0.000 0.229 361 S C 2.054 176.756 174.600 0.171 0.000 1.030 361 S CA 1.250 59.622 58.200 0.286 0.000 1.002 361 S CB -0.240 63.119 63.200 0.266 0.000 0.829 361 S HN 0.369 nan 8.310 nan 0.000 0.467 362 R N 0.430 120.998 120.500 0.113 0.000 2.073 362 R HA 0.123 4.445 4.340 -0.029 0.000 0.229 362 R C 2.173 178.531 176.300 0.097 0.000 1.120 362 R CA 0.855 57.020 56.100 0.108 0.000 0.967 362 R CB -0.374 29.989 30.300 0.106 0.000 0.862 362 R HN 0.347 nan 8.270 nan 0.000 0.436 363 L N 0.665 121.916 121.223 0.047 0.000 2.141 363 L HA -0.089 4.233 4.340 -0.029 0.000 0.209 363 L C 1.296 178.174 176.870 0.013 0.000 1.094 363 L CA 0.839 55.694 54.840 0.026 0.000 0.763 363 L CB -0.070 41.962 42.059 -0.046 0.000 0.908 363 L HN 0.158 nan 8.230 nan 0.000 0.437 364 L N 0.624 121.810 121.223 -0.062 0.000 2.998 364 L HA 0.131 4.453 4.340 -0.029 0.000 0.234 364 L C 0.047 177.091 176.870 0.290 0.000 1.350 364 L CA -0.201 54.546 54.840 -0.155 0.000 1.202 364 L CB -0.353 41.430 42.059 -0.459 0.000 1.583 364 L HN 0.007 nan 8.230 nan 0.000 0.456 365 K N -0.290 120.314 120.400 0.340 0.000 2.234 365 K HA 0.066 4.369 4.320 -0.029 0.000 0.282 365 K C 0.769 177.589 176.600 0.367 0.000 1.039 365 K CA -0.234 56.246 56.287 0.323 0.000 0.928 365 K CB 1.530 34.159 32.500 0.214 0.000 1.039 365 K HN 0.104 nan 8.250 nan 0.000 0.470 366 H N 2.007 121.218 119.070 0.235 0.000 2.319 366 H HA -0.140 4.400 4.556 -0.027 0.000 0.299 366 H C 0.467 175.820 175.328 0.040 0.000 1.092 366 H CA 1.702 57.813 56.048 0.105 0.000 1.302 366 H CB 0.283 30.080 29.762 0.058 0.000 1.373 366 H HN 0.459 nan 8.280 nan 0.000 0.497 367 N N 0.595 119.370 118.700 0.126 0.000 2.405 367 N HA -0.014 4.709 4.740 -0.029 0.000 0.260 367 N C -1.953 173.579 175.510 0.037 0.000 1.152 367 N CA -1.464 51.619 53.050 0.056 0.000 0.948 367 N CB 1.127 39.676 38.487 0.103 0.000 1.111 367 N HN 0.186 nan 8.380 nan 0.000 0.485 368 P HA -0.171 nan 4.420 nan 0.000 0.216 368 P C 1.248 178.575 177.300 0.045 0.000 1.153 368 P CA 1.529 64.637 63.100 0.014 0.000 0.858 368 P CB 0.114 31.796 31.700 -0.030 0.000 0.789 369 S N -1.372 114.349 115.700 0.035 0.000 2.474 369 S HA -0.154 4.298 4.470 -0.029 0.000 0.235 369 S C 1.848 176.483 174.600 0.059 0.000 0.997 369 S CA 0.818 59.043 58.200 0.041 0.000 0.949 369 S CB -0.991 62.227 63.200 0.030 0.000 0.766 369 S HN 0.241 nan 8.310 nan 0.000 0.517 370 Q N 0.386 120.230 119.800 0.073 0.000 2.425 370 Q HA 0.196 4.519 4.340 -0.029 0.000 0.204 370 Q C 0.204 176.264 176.000 0.100 0.000 0.933 370 Q CA 0.060 55.914 55.803 0.086 0.000 0.939 370 Q CB 0.235 29.031 28.738 0.097 0.000 1.044 370 Q HN 0.560 nan 8.270 nan 0.000 0.513 371 R N 2.153 122.717 120.500 0.107 0.000 2.438 371 R HA 0.180 4.503 4.340 -0.029 0.000 0.287 371 R C -2.196 174.168 176.300 0.106 0.000 1.077 371 R CA -1.572 54.600 56.100 0.120 0.000 1.034 371 R CB 0.045 30.430 30.300 0.141 0.000 0.993 371 R HN 0.032 nan 8.270 nan 0.000 0.459 372 P HA -0.046 nan 4.420 nan 0.000 0.271 372 P C -0.455 176.909 177.300 0.107 0.000 1.233 372 P CA 0.155 63.320 63.100 0.107 0.000 0.789 372 P CB 0.681 32.453 31.700 0.121 0.000 0.951 373 M N 0.772 120.433 119.600 0.101 0.000 2.227 373 M HA 0.151 4.613 4.480 -0.029 0.000 0.316 373 M C 1.917 178.280 176.300 0.106 0.000 1.144 373 M CA -0.523 54.838 55.300 0.103 0.000 1.121 373 M CB 0.418 33.072 32.600 0.090 0.000 1.440 373 M HN 0.232 nan 8.290 nan 0.000 0.473 374 L N 0.849 122.136 121.223 0.106 0.000 2.042 374 L HA -0.245 4.077 4.340 -0.029 0.000 0.210 374 L C 2.622 179.546 176.870 0.090 0.000 1.076 374 L CA 1.745 56.639 54.840 0.090 0.000 0.749 374 L CB -0.692 41.402 42.059 0.059 0.000 0.893 374 L HN 0.720 nan 8.230 nan 0.000 0.432 375 R N 0.321 120.873 120.500 0.087 0.000 2.152 375 R HA -0.166 4.156 4.340 -0.029 0.000 0.232 375 R C 1.701 178.057 176.300 0.094 0.000 1.117 375 R CA 1.501 57.652 56.100 0.084 0.000 0.981 375 R CB -0.548 29.796 30.300 0.074 0.000 0.870 375 R HN 0.426 nan 8.270 nan 0.000 0.451 376 E N 0.939 121.200 120.200 0.102 0.000 2.208 376 E HA -0.079 4.254 4.350 -0.029 0.000 0.193 376 E C 1.991 178.687 176.600 0.161 0.000 0.988 376 E CA 1.048 57.519 56.400 0.118 0.000 0.828 376 E CB 0.134 29.903 29.700 0.115 0.000 0.763 376 E HN 0.178 nan 8.360 nan 0.000 0.478 377 V N 1.442 121.446 119.914 0.150 0.000 2.307 377 V HA -0.219 3.884 4.120 -0.029 0.000 0.245 377 V C 2.217 178.421 176.094 0.182 0.000 1.045 377 V CA 1.350 63.750 62.300 0.168 0.000 1.024 377 V CB -0.318 31.581 31.823 0.127 0.000 0.651 377 V HN 0.273 nan 8.190 nan 0.000 0.449 378 L N -0.239 121.068 121.223 0.139 0.000 2.275 378 L HA -0.124 4.199 4.340 -0.029 0.000 0.215 378 L C 2.095 179.037 176.870 0.119 0.000 1.119 378 L CA 1.343 56.255 54.840 0.120 0.000 0.790 378 L CB -0.419 41.697 42.059 0.094 0.000 0.919 378 L HN 0.436 nan 8.230 nan 0.000 0.443 379 E N -2.079 118.197 120.200 0.127 0.000 2.481 379 E HA 0.010 4.343 4.350 -0.029 0.000 0.198 379 E C 0.376 177.048 176.600 0.121 0.000 1.027 379 E CA -0.234 56.226 56.400 0.101 0.000 0.900 379 E CB 0.219 29.964 29.700 0.074 0.000 0.993 379 E HN 0.323 nan 8.360 nan 0.000 0.482 380 H N 2.985 122.114 119.070 0.099 0.000 2.964 380 H HA 0.004 4.543 4.556 -0.029 0.000 0.328 380 H C -1.482 173.924 175.328 0.130 0.000 1.030 380 H CA -1.345 54.779 56.048 0.126 0.000 1.445 380 H CB 1.242 31.108 29.762 0.172 0.000 1.449 380 H HN -0.049 nan 8.280 nan 0.000 0.581 381 P HA -0.189 nan 4.420 nan 0.000 0.218 381 P C 1.545 178.978 177.300 0.222 0.000 1.146 381 P CA 1.158 64.276 63.100 0.029 0.000 0.813 381 P CB -0.128 31.529 31.700 -0.071 0.000 0.778 382 W N 0.675 122.185 121.300 0.350 0.000 2.418 382 W HA -0.059 4.583 4.660 -0.030 0.000 0.292 382 W C 2.010 178.630 176.519 0.168 0.000 1.213 382 W CA 0.807 58.307 57.345 0.258 0.000 1.283 382 W CB -0.461 29.157 29.460 0.262 0.000 1.119 382 W HN -0.277 nan 8.180 nan 0.000 0.542 383 I N 0.751 121.492 120.570 0.286 0.000 2.163 383 I HA -0.241 3.912 4.170 -0.029 0.000 0.240 383 I C 2.530 178.609 176.117 -0.063 0.000 1.081 383 I CA 2.244 63.563 61.300 0.033 0.000 1.353 383 I CB -1.894 36.219 38.000 0.188 0.000 1.054 383 I HN 0.115 nan 8.210 nan 0.000 0.407 384 T N -0.774 113.791 114.554 0.018 0.000 3.007 384 T HA 0.045 4.377 4.350 -0.029 0.000 0.270 384 T C 1.803 176.465 174.700 -0.062 0.000 1.107 384 T CA 0.943 63.033 62.100 -0.016 0.000 1.118 384 T CB -0.247 68.629 68.868 0.014 0.000 0.889 384 T HN 0.282 nan 8.240 nan 0.000 0.506 385 A N 1.767 124.529 122.820 -0.097 0.000 2.030 385 A HA 0.181 4.484 4.320 -0.029 0.000 0.215 385 A C 2.308 179.768 177.584 -0.208 0.000 1.164 385 A CA 0.537 52.501 52.037 -0.123 0.000 0.697 385 A CB -0.093 18.853 19.000 -0.089 0.000 0.827 385 A HN 0.509 nan 8.150 nan 0.000 0.457 386 N N -0.746 117.744 118.700 -0.350 0.000 2.332 386 N HA 0.043 4.766 4.740 -0.029 0.000 0.190 386 N C 0.327 175.649 175.510 -0.313 0.000 1.117 386 N CA 0.232 53.043 53.050 -0.400 0.000 0.883 386 N CB 0.340 38.397 38.487 -0.717 0.000 1.089 386 N HN 0.265 nan 8.380 nan 0.000 0.480 387 S N 1.394 116.937 115.700 -0.260 0.000 2.516 387 S HA 0.046 4.498 4.470 -0.029 0.000 0.282 387 S C 1.333 175.853 174.600 -0.133 0.000 1.286 387 S CA -0.376 57.718 58.200 -0.176 0.000 1.066 387 S CB 0.437 63.574 63.200 -0.105 0.000 0.884 387 S HN 0.351 nan 8.310 nan 0.000 0.491 388 S N 3.960 119.580 115.700 -0.133 0.000 2.603 388 S HA 0.235 4.688 4.470 -0.029 0.000 0.220 388 S C 0.132 174.688 174.600 -0.074 0.000 0.967 388 S CA -0.022 58.114 58.200 -0.107 0.000 0.920 388 S CB -0.253 62.874 63.200 -0.121 0.000 0.773 388 S HN 0.705 nan 8.310 nan 0.000 0.529 389 K N 1.863 122.227 120.400 -0.060 0.000 2.498 389 K HA 0.494 4.797 4.320 -0.029 0.000 0.254 389 K C -3.078 173.512 176.600 -0.017 0.000 0.933 389 K CA -2.134 54.133 56.287 -0.032 0.000 0.806 389 K CB 2.086 34.575 32.500 -0.019 0.000 1.301 389 K HN 0.043 nan 8.250 nan 0.000 0.432 390 P HA 0.023 nan 4.420 nan 0.000 0.274 390 P C -0.239 177.073 177.300 0.021 0.000 1.246 390 P CA -0.328 62.774 63.100 0.004 0.000 0.795 390 P CB 1.231 32.932 31.700 0.002 0.000 1.006 391 S N 0.000 115.719 115.700 0.032 0.000 2.498 391 S HA 0.000 4.453 4.470 -0.029 0.000 0.327 391 S CA 0.000 58.230 58.200 0.050 0.000 1.107 391 S CB 0.000 63.235 63.200 0.058 0.000 0.593 391 S HN 0.000 nan 8.310 nan 0.000 0.517