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 2qsf_1_A DATA FIRST_RESID 126 DATA SEQUENCE RTSRNVCSNE ERKRRKYFHM LYLVCLMVHG FIRNEWINSK RLSRKLSNLV DATA SEQUENCE PEKVFELLHP QKDEELPLRS TRKLLDGLKK CMELWQKHWK ITKKYDNEGL DATA SEQUENCE YMRTWKEIEM SANNKRKFKT LKRSDFLRAV SKGHGDPDIS VQGFVAMLRA DATA SEQUENCE CNVNARLIMS CQPPDFTNMK IDTSLXXXNA YKDMVKYPIF WCEVWDKFSK DATA SEQUENCE KWITVDPVNL KTIEQVRLHS KLAPKGVACC ERNMLRYVIA YDRKYGCRDV DATA SEQUENCE TRRYAQWMNS KVRKRRITKD DFGEKWFRKV ITALHHRKRT KIDDYEDQYF DATA SEQUENCE FQRDESEGIP DSVQDLKNHP YYVLEQDIKQ TQIVKPGCKE CGYLKVHGKV DATA SEQUENCE GKVLKVYAKR DIADLKSARQ WYMNGRILKT GSRCKKVIKR XXXXXXXXXX DATA SEQUENCE XXDERLYSFE DTELYIPPLA SASGEITKNT FGNIEVFAPT MIPGNCCLVE DATA SEQUENCE NPVAIKAARF LGVEFAPAVT SFKFXXXXXX KPVLSGIVVA KWLREAIETA DATA SEQUENCE IDGIEFI 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 126 R HA 0.000 nan 4.340 nan 0.000 0.208 126 R C 0.000 176.291 176.300 -0.016 0.000 0.893 126 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 126 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 127 T N -0.519 114.025 114.554 -0.017 0.000 2.903 127 T HA 0.391 4.740 4.350 -0.001 0.000 0.299 127 T C -1.121 173.567 174.700 -0.020 0.000 1.093 127 T CA -0.176 61.912 62.100 -0.020 0.000 1.002 127 T CB 1.765 70.619 68.868 -0.022 0.000 1.127 127 T HN 0.153 nan 8.240 nan 0.000 0.488 128 S N 1.539 117.225 115.700 -0.023 0.000 2.562 128 S HA 0.147 4.616 4.470 -0.001 0.000 0.281 128 S C 1.587 176.174 174.600 -0.021 0.000 1.333 128 S CA -0.106 58.081 58.200 -0.022 0.000 1.052 128 S CB 0.402 63.588 63.200 -0.024 0.000 0.884 128 S HN 0.784 nan 8.310 nan 0.000 0.506 129 R N 3.044 123.533 120.500 -0.018 0.000 2.316 129 R HA 0.088 4.428 4.340 -0.001 0.000 0.202 129 R C 0.018 176.307 176.300 -0.019 0.000 1.029 129 R CA 0.923 57.012 56.100 -0.018 0.000 1.018 129 R CB -0.368 29.923 30.300 -0.014 0.000 0.888 129 R HN 0.473 nan 8.270 nan 0.000 0.471 130 N N 0.942 119.630 118.700 -0.020 0.000 2.328 130 N HA 0.099 4.838 4.740 -0.001 0.000 0.247 130 N C -1.063 174.431 175.510 -0.026 0.000 1.165 130 N CA -0.085 52.953 53.050 -0.020 0.000 0.873 130 N CB 1.555 40.032 38.487 -0.017 0.000 1.125 130 N HN 0.013 nan 8.380 nan 0.000 0.513 131 V N 1.202 121.098 119.914 -0.031 0.000 2.630 131 V HA 0.369 4.488 4.120 -0.001 0.000 0.305 131 V C 0.715 176.781 176.094 -0.046 0.000 1.046 131 V CA -0.907 61.369 62.300 -0.040 0.000 0.934 131 V CB 1.473 33.272 31.823 -0.041 0.000 1.003 131 V HN 0.471 nan 8.190 nan 0.000 0.451 132 C N 4.394 123.656 119.300 -0.063 0.000 2.745 132 C HA 0.569 5.029 4.460 -0.001 0.000 0.387 132 C C 1.435 176.387 174.990 -0.064 0.000 1.312 132 C CA -0.005 58.970 59.018 -0.072 0.000 2.204 132 C CB -0.460 27.214 27.740 -0.111 0.000 2.686 132 C HN 1.214 nan 8.230 nan 0.000 0.705 133 S N 1.562 117.225 115.700 -0.061 0.000 2.614 133 S HA -0.035 4.434 4.470 -0.001 0.000 0.251 133 S C 0.946 175.514 174.600 -0.052 0.000 1.388 133 S CA 0.500 58.670 58.200 -0.049 0.000 0.973 133 S CB 0.214 63.387 63.200 -0.045 0.000 0.926 133 S HN 0.892 nan 8.310 nan 0.000 0.580 134 N N 0.675 119.351 118.700 -0.040 0.000 2.333 134 N HA -0.019 4.720 4.740 -0.001 0.000 0.178 134 N C 1.725 177.214 175.510 -0.035 0.000 1.018 134 N CA 0.975 54.004 53.050 -0.035 0.000 0.882 134 N CB -0.248 38.223 38.487 -0.026 0.000 0.984 134 N HN 0.715 nan 8.380 nan 0.000 0.434 135 E N 0.728 120.907 120.200 -0.035 0.000 2.047 135 E HA -0.194 4.155 4.350 -0.001 0.000 0.191 135 E C 1.585 178.160 176.600 -0.042 0.000 0.987 135 E CA 0.883 57.265 56.400 -0.030 0.000 0.799 135 E CB -0.015 29.669 29.700 -0.025 0.000 0.752 135 E HN 0.210 nan 8.360 nan 0.000 0.449 136 E N 1.607 121.766 120.200 -0.069 0.000 2.077 136 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 136 E C 1.981 178.490 176.600 -0.152 0.000 0.989 136 E CA 1.216 57.544 56.400 -0.121 0.000 0.800 136 E CB -0.062 29.553 29.700 -0.141 0.000 0.746 136 E HN 0.057 nan 8.360 nan 0.000 0.452 137 R N 0.105 120.539 120.500 -0.111 0.000 2.105 137 R HA -0.128 4.211 4.340 -0.001 0.000 0.239 137 R C 2.057 178.335 176.300 -0.037 0.000 1.135 137 R CA 1.752 57.796 56.100 -0.092 0.000 0.967 137 R CB -0.016 30.252 30.300 -0.053 0.000 0.861 137 R HN 0.119 nan 8.270 nan 0.000 0.442 138 K N -0.384 120.006 120.400 -0.016 0.000 2.062 138 K HA -0.114 4.205 4.320 -0.001 0.000 0.205 138 K C 2.201 178.846 176.600 0.075 0.000 1.051 138 K CA 0.791 57.094 56.287 0.027 0.000 0.941 138 K CB -0.193 32.315 32.500 0.012 0.000 0.719 138 K HN 0.118 nan 8.250 nan 0.000 0.440 139 R N 1.552 122.083 120.500 0.053 0.000 2.127 139 R HA -0.101 4.238 4.340 -0.001 0.000 0.238 139 R C 2.121 178.492 176.300 0.119 0.000 1.134 139 R CA 1.288 57.474 56.100 0.144 0.000 0.975 139 R CB 0.070 30.403 30.300 0.055 0.000 0.865 139 R HN 0.135 nan 8.270 nan 0.000 0.447 140 R N -0.060 120.381 120.500 -0.098 0.000 2.115 140 R HA -0.083 4.256 4.340 -0.001 0.000 0.226 140 R C 2.293 178.718 176.300 0.208 0.000 1.100 140 R CA 1.080 57.039 56.100 -0.235 0.000 0.980 140 R CB -0.141 29.747 30.300 -0.687 0.000 0.875 140 R HN 0.162 nan 8.270 nan 0.000 0.445 141 K N 0.329 120.825 120.400 0.161 0.000 2.001 141 K HA -0.207 4.112 4.320 -0.001 0.000 0.208 141 K C 2.139 178.779 176.600 0.066 0.000 1.048 141 K CA 1.456 57.770 56.287 0.045 0.000 0.932 141 K CB -0.245 32.253 32.500 -0.003 0.000 0.715 141 K HN 0.072 nan 8.250 nan 0.000 0.437 142 Y N 0.540 120.862 120.300 0.036 0.000 2.097 142 Y HA -0.255 4.294 4.550 -0.001 0.000 0.282 142 Y C 1.860 177.849 175.900 0.149 0.000 1.152 142 Y CA 1.657 59.785 58.100 0.046 0.000 1.136 142 Y CB -0.885 37.622 38.460 0.077 0.000 0.975 142 Y HN 0.109 nan 8.280 nan 0.000 0.498 143 F N 0.371 120.137 119.950 -0.307 0.000 2.171 143 F HA -0.158 4.368 4.527 -0.001 0.000 0.300 143 F C 2.711 178.529 175.800 0.031 0.000 1.090 143 F CA 2.142 59.985 58.000 -0.262 0.000 1.293 143 F CB -0.706 38.362 39.000 0.115 0.000 1.013 143 F HN 0.358 nan 8.300 nan 0.000 0.486 144 H N -0.648 118.578 119.070 0.260 0.000 2.387 144 H HA -0.184 4.371 4.556 -0.001 0.000 0.299 144 H C 2.134 177.443 175.328 -0.032 0.000 1.090 144 H CA 2.424 58.573 56.048 0.169 0.000 1.332 144 H CB -0.083 29.811 29.762 0.221 0.000 1.386 144 H HN 0.275 nan 8.280 nan 0.000 0.516 145 M N -0.449 119.122 119.600 -0.049 0.000 2.123 145 M HA -0.097 4.382 4.480 -0.001 0.000 0.263 145 M C 2.403 178.712 176.300 0.015 0.000 1.069 145 M CA 1.077 56.268 55.300 -0.181 0.000 1.133 145 M CB -0.092 32.181 32.600 -0.546 0.000 1.356 145 M HN 0.351 nan 8.290 nan 0.000 0.415 146 L N -0.914 120.236 121.223 -0.121 0.000 2.012 146 L HA -0.282 4.058 4.340 -0.001 0.000 0.210 146 L C 2.486 179.248 176.870 -0.180 0.000 1.073 146 L CA 1.894 56.636 54.840 -0.164 0.000 0.748 146 L CB -0.438 41.330 42.059 -0.486 0.000 0.891 146 L HN 0.284 nan 8.230 nan 0.000 0.431 147 Y N -0.139 119.914 120.300 -0.412 0.000 2.181 147 Y HA -0.299 4.250 4.550 -0.001 0.000 0.288 147 Y C 2.548 178.300 175.900 -0.247 0.000 1.146 147 Y CA 1.503 59.392 58.100 -0.351 0.000 1.164 147 Y CB 0.040 38.294 38.460 -0.344 0.000 0.982 147 Y HN 0.128 nan 8.280 nan 0.000 0.515 148 L N -0.944 120.261 121.223 -0.029 0.000 1.989 148 L HA -0.256 4.083 4.340 -0.001 0.000 0.211 148 L C 2.213 179.055 176.870 -0.048 0.000 1.071 148 L CA 1.587 56.368 54.840 -0.099 0.000 0.749 148 L CB -0.599 41.341 42.059 -0.198 0.000 0.890 148 L HN 0.156 nan 8.230 nan 0.000 0.431 149 V N -0.567 119.358 119.914 0.019 0.000 2.252 149 V HA -0.397 3.722 4.120 -0.001 0.000 0.249 149 V C 2.655 178.695 176.094 -0.090 0.000 1.056 149 V CA 2.150 64.423 62.300 -0.044 0.000 1.022 149 V CB -0.914 30.895 31.823 -0.023 0.000 0.641 149 V HN 0.602 nan 8.190 nan 0.000 0.445 150 C N -0.214 119.015 119.300 -0.118 0.000 2.401 150 C HA -0.182 4.277 4.460 -0.001 0.000 0.276 150 C C 2.679 177.594 174.990 -0.124 0.000 1.233 150 C CA 1.184 60.108 59.018 -0.156 0.000 1.753 150 C CB -1.278 26.309 27.740 -0.256 0.000 2.029 150 C HN 0.544 nan 8.230 nan 0.000 0.478 151 L N -0.397 120.751 121.223 -0.125 0.000 2.093 151 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 151 L C 2.598 179.484 176.870 0.026 0.000 1.085 151 L CA 1.444 56.248 54.840 -0.060 0.000 0.755 151 L CB -0.471 41.558 42.059 -0.050 0.000 0.904 151 L HN 0.405 nan 8.230 nan 0.000 0.435 152 M N -1.420 118.184 119.600 0.008 0.000 2.288 152 M HA -0.122 4.357 4.480 -0.001 0.000 0.266 152 M C 2.225 178.569 176.300 0.073 0.000 1.072 152 M CA 0.973 56.322 55.300 0.082 0.000 1.132 152 M CB -0.092 32.512 32.600 0.007 0.000 1.386 152 M HN 0.036 nan 8.290 nan 0.000 0.432 153 V N -0.290 119.611 119.914 -0.021 0.000 2.379 153 V HA -0.280 3.839 4.120 -0.001 0.000 0.245 153 V C 2.462 178.521 176.094 -0.059 0.000 1.044 153 V CA 1.861 64.129 62.300 -0.055 0.000 1.036 153 V CB -1.007 30.754 31.823 -0.103 0.000 0.664 153 V HN 0.544 nan 8.190 nan 0.000 0.453 154 H N 0.843 119.823 119.070 -0.150 0.000 2.319 154 H HA -0.163 4.393 4.556 -0.001 0.000 0.299 154 H C 2.241 177.388 175.328 -0.302 0.000 1.092 154 H CA 2.052 57.966 56.048 -0.224 0.000 1.302 154 H CB -0.322 29.323 29.762 -0.195 0.000 1.373 154 H HN 0.431 nan 8.280 nan 0.000 0.497 155 G N -0.223 108.376 108.800 -0.335 0.000 2.448 155 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.219 155 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.219 155 G C 1.692 175.873 174.900 -1.199 0.000 1.127 155 G CA 0.519 45.225 45.100 -0.656 0.000 0.766 155 G HN 0.491 nan 8.290 nan 0.000 0.552 156 F N 1.237 120.637 119.950 -0.917 0.000 2.084 156 F HA 0.054 4.580 4.527 -0.001 0.000 0.296 156 F C 2.458 177.949 175.800 -0.514 0.000 1.111 156 F CA 1.203 58.814 58.000 -0.648 0.000 1.224 156 F CB -0.097 38.753 39.000 -0.250 0.000 0.991 156 F HN 0.082 nan 8.300 nan 0.000 0.471 157 I N 0.071 120.427 120.570 -0.356 0.000 2.226 157 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 157 I C 2.440 178.021 176.117 -0.893 0.000 1.100 157 I CA 1.230 62.236 61.300 -0.490 0.000 1.374 157 I CB -0.472 37.253 38.000 -0.459 0.000 1.057 157 I HN 0.079 nan 8.210 nan 0.000 0.413 158 R N 1.575 121.430 120.500 -1.075 0.000 2.120 158 R HA -0.170 4.169 4.340 -0.001 0.000 0.234 158 R C 1.845 177.739 176.300 -0.676 0.000 1.123 158 R CA 1.584 57.017 56.100 -1.111 0.000 0.975 158 R CB -0.902 28.731 30.300 -1.112 0.000 0.866 158 R HN 0.431 nan 8.270 nan 0.000 0.446 159 N N 0.021 118.337 118.700 -0.640 0.000 2.188 159 N HA -0.148 4.591 4.740 -0.001 0.000 0.184 159 N C 1.119 176.489 175.510 -0.235 0.000 1.018 159 N CA 1.150 53.942 53.050 -0.431 0.000 0.858 159 N CB 0.083 38.257 38.487 -0.521 0.000 0.989 159 N HN 0.414 nan 8.380 nan 0.000 0.426 160 E N -0.263 119.800 120.200 -0.228 0.000 2.047 160 E HA -0.166 4.183 4.350 -0.001 0.000 0.191 160 E C 1.668 178.399 176.600 0.218 0.000 0.987 160 E CA 0.928 57.370 56.400 0.070 0.000 0.799 160 E CB -0.153 29.561 29.700 0.022 0.000 0.752 160 E HN 0.464 nan 8.360 nan 0.000 0.449 161 W N 1.053 122.293 121.300 -0.099 0.000 2.321 161 W HA -0.133 4.526 4.660 -0.002 0.000 0.306 161 W C 2.039 178.645 176.519 0.145 0.000 1.217 161 W CA 0.562 57.910 57.345 0.004 0.000 1.257 161 W CB -0.862 28.501 29.460 -0.162 0.000 1.145 161 W HN 0.084 nan 8.180 nan 0.000 0.509 162 I N 0.534 121.279 120.570 0.292 0.000 2.423 162 I HA -0.301 3.868 4.170 -0.001 0.000 0.254 162 I C 1.339 177.556 176.117 0.166 0.000 1.151 162 I CA 1.195 62.653 61.300 0.263 0.000 1.421 162 I CB -0.532 37.529 38.000 0.101 0.000 1.079 162 I HN -0.075 nan 8.210 nan 0.000 0.431 163 N N 0.658 119.437 118.700 0.132 0.000 2.370 163 N HA -0.006 4.733 4.740 -0.001 0.000 0.198 163 N C 0.498 176.079 175.510 0.118 0.000 1.156 163 N CA 0.116 53.224 53.050 0.097 0.000 0.839 163 N CB -0.088 38.451 38.487 0.087 0.000 0.989 163 N HN 0.084 nan 8.380 nan 0.000 0.468 164 S N 0.897 116.683 115.700 0.144 0.000 2.575 164 S HA -0.024 4.445 4.470 -0.001 0.000 0.295 164 S C 1.470 176.112 174.600 0.069 0.000 1.267 164 S CA -0.116 58.147 58.200 0.106 0.000 1.074 164 S CB 0.567 63.832 63.200 0.108 0.000 0.829 164 S HN 0.070 nan 8.310 nan 0.000 0.497 165 K N 4.001 124.432 120.400 0.051 0.000 2.025 165 K HA -0.088 4.231 4.320 -0.001 0.000 0.207 165 K C 2.257 178.871 176.600 0.023 0.000 1.049 165 K CA 0.864 57.172 56.287 0.035 0.000 0.933 165 K CB -0.455 32.062 32.500 0.028 0.000 0.714 165 K HN 0.614 nan 8.250 nan 0.000 0.438 166 R N 1.789 122.298 120.500 0.015 0.000 2.105 166 R HA -0.059 4.280 4.340 -0.001 0.000 0.239 166 R C 2.195 178.499 176.300 0.006 0.000 1.135 166 R CA 1.115 57.216 56.100 0.003 0.000 0.967 166 R CB -0.701 29.593 30.300 -0.009 0.000 0.861 166 R HN 0.237 nan 8.270 nan 0.000 0.442 167 L N 0.906 122.141 121.223 0.019 0.000 2.005 167 L HA -0.181 4.158 4.340 -0.001 0.000 0.207 167 L C 2.628 179.517 176.870 0.033 0.000 1.072 167 L CA 1.840 56.696 54.840 0.026 0.000 0.744 167 L CB -0.491 41.597 42.059 0.048 0.000 0.895 167 L HN 0.354 nan 8.230 nan 0.000 0.433 168 S N 0.642 116.365 115.700 0.038 0.000 2.359 168 S HA -0.320 4.149 4.470 -0.001 0.000 0.223 168 S C 1.982 176.594 174.600 0.020 0.000 1.039 168 S CA 1.594 59.814 58.200 0.033 0.000 1.042 168 S CB -0.820 62.400 63.200 0.034 0.000 0.915 168 S HN 0.563 nan 8.310 nan 0.000 0.439 169 R N 1.788 122.294 120.500 0.011 0.000 2.200 169 R HA -0.018 4.321 4.340 -0.001 0.000 0.234 169 R C 2.271 178.567 176.300 -0.006 0.000 1.127 169 R CA 1.718 57.817 56.100 -0.002 0.000 0.989 169 R CB -0.327 29.969 30.300 -0.006 0.000 0.869 169 R HN 0.570 nan 8.270 nan 0.000 0.459 170 K N 0.775 121.174 120.400 -0.002 0.000 2.166 170 K HA 0.074 4.394 4.320 -0.001 0.000 0.201 170 K C 1.937 178.529 176.600 -0.012 0.000 1.052 170 K CA 0.532 56.813 56.287 -0.010 0.000 0.969 170 K CB 0.142 32.636 32.500 -0.010 0.000 0.761 170 K HN 0.224 nan 8.250 nan 0.000 0.459 171 L N 0.659 121.888 121.223 0.011 0.000 2.313 171 L HA -0.016 4.323 4.340 -0.001 0.000 0.214 171 L C 2.078 178.962 176.870 0.023 0.000 1.119 171 L CA 0.418 55.272 54.840 0.024 0.000 0.809 171 L CB -0.051 42.060 42.059 0.087 0.000 0.933 171 L HN 0.098 nan 8.230 nan 0.000 0.449 172 S N -0.073 115.637 115.700 0.017 0.000 2.419 172 S HA -0.144 4.325 4.470 -0.001 0.000 0.233 172 S C 1.646 176.250 174.600 0.006 0.000 1.016 172 S CA 0.990 59.200 58.200 0.018 0.000 0.974 172 S CB -0.334 62.863 63.200 -0.004 0.000 0.786 172 S HN 0.478 nan 8.310 nan 0.000 0.492 173 N N 0.862 119.557 118.700 -0.008 0.000 2.550 173 N HA 0.075 4.814 4.740 -0.001 0.000 0.186 173 N C 1.079 176.586 175.510 -0.004 0.000 1.110 173 N CA 0.491 53.532 53.050 -0.014 0.000 0.912 173 N CB -0.029 38.444 38.487 -0.024 0.000 0.968 173 N HN 0.392 nan 8.380 nan 0.000 0.448 174 L N 0.402 121.626 121.223 0.003 0.000 2.509 174 L HA 0.103 4.442 4.340 -0.001 0.000 0.222 174 L C 0.198 177.110 176.870 0.069 0.000 1.123 174 L CA 0.204 55.054 54.840 0.017 0.000 0.856 174 L CB 0.417 42.470 42.059 -0.010 0.000 0.985 174 L HN -0.157 nan 8.230 nan 0.000 0.456 175 V N 0.926 120.889 119.914 0.082 0.000 2.333 175 V HA 0.277 4.396 4.120 -0.001 0.000 0.274 175 V C -1.934 174.227 176.094 0.112 0.000 1.028 175 V CA -1.631 60.741 62.300 0.120 0.000 0.851 175 V CB 0.560 32.483 31.823 0.168 0.000 1.000 175 V HN 0.015 nan 8.190 nan 0.000 0.456 176 P HA 0.063 nan 4.420 nan 0.000 0.270 176 P C 0.847 178.219 177.300 0.121 0.000 1.227 176 P CA -0.160 62.993 63.100 0.089 0.000 0.788 176 P CB 0.893 32.642 31.700 0.082 0.000 0.926 177 E N 1.152 121.405 120.200 0.089 0.000 2.150 177 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 177 E C 1.309 178.005 176.600 0.159 0.000 0.985 177 E CA 1.653 58.120 56.400 0.112 0.000 0.814 177 E CB -0.268 29.461 29.700 0.048 0.000 0.752 177 E HN 0.308 nan 8.360 nan 0.000 0.466 178 K N -0.524 119.945 120.400 0.115 0.000 2.057 178 K HA -0.062 4.257 4.320 -0.001 0.000 0.206 178 K C 2.076 178.746 176.600 0.115 0.000 1.050 178 K CA 1.415 57.762 56.287 0.101 0.000 0.935 178 K CB -0.104 32.439 32.500 0.071 0.000 0.715 178 K HN 0.011 nan 8.250 nan 0.000 0.439 179 V N 1.050 121.040 119.914 0.125 0.000 2.427 179 V HA -0.211 3.908 4.120 -0.001 0.000 0.248 179 V C 1.933 178.107 176.094 0.132 0.000 1.051 179 V CA 1.451 63.819 62.300 0.114 0.000 1.048 179 V CB -0.516 31.378 31.823 0.119 0.000 0.666 179 V HN 0.215 nan 8.190 nan 0.000 0.456 180 F N 1.325 121.323 119.950 0.080 0.000 2.161 180 F HA -0.188 4.338 4.527 -0.002 0.000 0.300 180 F C 2.290 178.194 175.800 0.174 0.000 1.089 180 F CA 2.015 60.087 58.000 0.119 0.000 1.282 180 F CB -0.089 38.957 39.000 0.076 0.000 1.010 180 F HN 0.223 nan 8.300 nan 0.000 0.485 181 E N 0.370 120.680 120.200 0.183 0.000 2.047 181 E HA -0.206 4.144 4.350 -0.001 0.000 0.191 181 E C 2.320 178.938 176.600 0.030 0.000 0.987 181 E CA 1.551 58.022 56.400 0.120 0.000 0.799 181 E CB -0.387 29.391 29.700 0.130 0.000 0.752 181 E HN 0.430 nan 8.360 nan 0.000 0.449 182 L N 0.770 122.002 121.223 0.015 0.000 2.081 182 L HA -0.218 4.121 4.340 -0.001 0.000 0.212 182 L C 2.303 179.128 176.870 -0.074 0.000 1.080 182 L CA 0.914 55.741 54.840 -0.022 0.000 0.754 182 L CB -0.394 41.661 42.059 -0.006 0.000 0.893 182 L HN 0.206 nan 8.230 nan 0.000 0.433 183 L N -1.276 119.866 121.223 -0.136 0.000 2.551 183 L HA -0.123 4.216 4.340 -0.001 0.000 0.228 183 L C 0.197 176.734 176.870 -0.555 0.000 1.153 183 L CA 0.580 55.241 54.840 -0.299 0.000 0.851 183 L CB -0.367 41.481 42.059 -0.351 0.000 0.959 183 L HN 0.337 nan 8.230 nan 0.000 0.451 184 H N -2.031 116.931 119.070 -0.180 0.000 2.439 184 H HA 0.267 4.822 4.556 -0.001 0.000 0.228 184 H C -2.368 172.974 175.328 0.024 0.000 1.423 184 H CA -1.606 54.389 56.048 -0.088 0.000 1.386 184 H CB 0.221 29.873 29.762 -0.183 0.000 1.641 184 H HN -0.041 nan 8.280 nan 0.000 0.508 185 P HA 0.040 nan 4.420 nan 0.000 0.271 185 P C -0.196 177.216 177.300 0.186 0.000 1.233 185 P CA -0.351 62.787 63.100 0.064 0.000 0.789 185 P CB 0.907 32.488 31.700 -0.198 0.000 0.951 186 Q N 0.343 120.184 119.800 0.070 0.000 2.230 186 Q HA 0.327 4.666 4.340 -0.001 0.000 0.248 186 Q C -0.281 175.786 176.000 0.111 0.000 0.915 186 Q CA -0.675 55.195 55.803 0.112 0.000 0.900 186 Q CB 0.514 29.285 28.738 0.055 0.000 1.229 186 Q HN 0.113 nan 8.270 nan 0.000 0.439 187 K N 1.585 122.111 120.400 0.210 0.000 2.366 187 K HA -0.060 4.259 4.320 -0.001 0.000 0.279 187 K C -1.021 175.616 176.600 0.062 0.000 1.098 187 K CA 0.283 56.701 56.287 0.218 0.000 1.087 187 K CB -0.133 32.476 32.500 0.181 0.000 0.901 187 K HN 0.488 nan 8.250 nan 0.000 0.463 188 D N 4.436 124.823 120.400 -0.021 0.000 2.374 188 D HA 0.022 4.662 4.640 -0.001 0.000 0.240 188 D C 0.437 176.731 176.300 -0.011 0.000 1.229 188 D CA -0.160 53.812 54.000 -0.045 0.000 0.895 188 D CB 0.708 41.441 40.800 -0.112 0.000 1.046 188 D HN 0.504 nan 8.370 nan 0.000 0.498 189 E N 2.758 122.961 120.200 0.006 0.000 2.070 189 E HA -0.271 4.078 4.350 -0.001 0.000 0.197 189 E C 1.434 178.036 176.600 0.004 0.000 1.004 189 E CA 1.057 57.464 56.400 0.013 0.000 0.805 189 E CB -0.073 29.634 29.700 0.012 0.000 0.744 189 E HN 0.613 nan 8.360 nan 0.000 0.451 190 E N 0.416 120.612 120.200 -0.007 0.000 2.033 190 E HA -0.135 4.214 4.350 -0.001 0.000 0.199 190 E C 0.249 176.841 176.600 -0.013 0.000 1.011 190 E CA 0.903 57.297 56.400 -0.009 0.000 0.815 190 E CB 0.066 29.757 29.700 -0.015 0.000 0.755 190 E HN 0.075 nan 8.360 nan 0.000 0.451 191 L N -0.147 121.060 121.223 -0.026 0.000 2.568 191 L HA 0.346 4.685 4.340 -0.001 0.000 0.262 191 L C -2.400 174.439 176.870 -0.052 0.000 0.980 191 L CA -1.800 53.022 54.840 -0.030 0.000 0.882 191 L CB 1.946 43.986 42.059 -0.033 0.000 1.198 191 L HN -0.092 nan 8.230 nan 0.000 0.425 192 P HA -0.200 nan 4.420 nan 0.000 0.217 192 P C 1.558 178.796 177.300 -0.103 0.000 1.148 192 P CA 1.048 64.125 63.100 -0.039 0.000 0.834 192 P CB 0.228 31.952 31.700 0.040 0.000 0.783 193 L N -0.662 120.519 121.223 -0.071 0.000 2.187 193 L HA -0.143 4.196 4.340 -0.001 0.000 0.213 193 L C 2.114 178.913 176.870 -0.117 0.000 1.100 193 L CA 1.803 56.596 54.840 -0.078 0.000 0.765 193 L CB -0.588 41.442 42.059 -0.048 0.000 0.904 193 L HN -0.133 nan 8.230 nan 0.000 0.437 194 R N -1.538 118.882 120.500 -0.133 0.000 2.299 194 R HA 0.011 4.350 4.340 -0.001 0.000 0.197 194 R C 2.153 178.317 176.300 -0.228 0.000 0.971 194 R CA 0.878 56.891 56.100 -0.144 0.000 1.030 194 R CB -0.007 30.228 30.300 -0.109 0.000 0.932 194 R HN 0.600 nan 8.270 nan 0.000 0.477 195 S N -1.327 114.147 115.700 -0.377 0.000 2.468 195 S HA 0.001 4.470 4.470 -0.001 0.000 0.226 195 S C 1.849 176.064 174.600 -0.641 0.000 1.051 195 S CA 0.482 58.288 58.200 -0.657 0.000 0.943 195 S CB 0.092 62.566 63.200 -1.209 0.000 0.810 195 S HN -0.013 nan 8.310 nan 0.000 0.509 196 T N 2.251 116.528 114.554 -0.462 0.000 2.759 196 T HA 0.011 4.360 4.350 -0.001 0.000 0.269 196 T C 1.989 176.598 174.700 -0.151 0.000 1.042 196 T CA 1.096 63.079 62.100 -0.196 0.000 1.140 196 T CB -0.318 68.494 68.868 -0.094 0.000 0.864 196 T HN 0.179 nan 8.240 nan 0.000 0.455 197 R N 1.402 121.808 120.500 -0.157 0.000 2.096 197 R HA -0.000 4.339 4.340 -0.001 0.000 0.235 197 R C 2.147 178.390 176.300 -0.096 0.000 1.127 197 R CA 1.345 57.383 56.100 -0.104 0.000 0.968 197 R CB -0.175 30.070 30.300 -0.093 0.000 0.861 197 R HN 0.436 nan 8.270 nan 0.000 0.440 198 K N 0.141 120.459 120.400 -0.136 0.000 2.155 198 K HA -0.057 4.262 4.320 -0.001 0.000 0.203 198 K C 2.153 178.704 176.600 -0.081 0.000 1.052 198 K CA 0.564 56.789 56.287 -0.104 0.000 0.948 198 K CB -0.158 32.265 32.500 -0.128 0.000 0.728 198 K HN 0.169 nan 8.250 nan 0.000 0.448 199 L N 1.362 122.527 121.223 -0.096 0.000 1.994 199 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 199 L C 2.172 179.021 176.870 -0.035 0.000 1.071 199 L CA 1.341 56.145 54.840 -0.060 0.000 0.745 199 L CB -0.199 41.843 42.059 -0.027 0.000 0.892 199 L HN 0.183 nan 8.230 nan 0.000 0.431 200 L N -0.602 120.602 121.223 -0.032 0.000 2.131 200 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 200 L C 2.300 179.174 176.870 0.006 0.000 1.092 200 L CA 1.181 56.017 54.840 -0.006 0.000 0.759 200 L CB -0.681 41.370 42.059 -0.014 0.000 0.903 200 L HN 0.373 nan 8.230 nan 0.000 0.435 201 D N 0.073 120.469 120.400 -0.008 0.000 2.149 201 D HA -0.112 4.527 4.640 -0.001 0.000 0.201 201 D C 2.034 178.348 176.300 0.023 0.000 0.972 201 D CA 1.322 55.325 54.000 0.005 0.000 0.835 201 D CB 0.229 41.024 40.800 -0.009 0.000 0.966 201 D HN 0.304 nan 8.370 nan 0.000 0.476 202 G N 0.931 109.737 108.800 0.010 0.000 2.404 202 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.215 202 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.215 202 G C 1.957 176.892 174.900 0.059 0.000 1.174 202 G CA 0.279 45.392 45.100 0.022 0.000 0.780 202 G HN 0.272 nan 8.290 nan 0.000 0.537 203 L N 0.272 121.533 121.223 0.063 0.000 2.042 203 L HA -0.091 4.248 4.340 -0.001 0.000 0.210 203 L C 2.799 179.760 176.870 0.153 0.000 1.076 203 L CA 1.678 56.596 54.840 0.131 0.000 0.749 203 L CB -0.402 41.730 42.059 0.121 0.000 0.893 203 L HN 0.212 nan 8.230 nan 0.000 0.432 204 K N 0.156 120.615 120.400 0.098 0.000 2.103 204 K HA -0.202 4.117 4.320 -0.001 0.000 0.207 204 K C 2.270 178.940 176.600 0.117 0.000 1.048 204 K CA 1.200 57.541 56.287 0.090 0.000 0.930 204 K CB 0.131 32.666 32.500 0.058 0.000 0.716 204 K HN 0.078 nan 8.250 nan 0.000 0.444 205 K N 0.576 121.043 120.400 0.112 0.000 2.026 205 K HA -0.133 4.186 4.320 -0.001 0.000 0.208 205 K C 2.239 178.948 176.600 0.181 0.000 1.048 205 K CA 1.395 57.756 56.287 0.124 0.000 0.929 205 K CB -0.746 31.814 32.500 0.099 0.000 0.713 205 K HN 0.293 nan 8.250 nan 0.000 0.439 206 C N 0.989 120.416 119.300 0.212 0.000 2.425 206 C HA -0.082 4.377 4.460 -0.001 0.000 0.277 206 C C 2.824 178.106 174.990 0.487 0.000 1.280 206 C CA 0.727 59.927 59.018 0.304 0.000 1.744 206 C CB -0.720 27.163 27.740 0.238 0.000 1.989 206 C HN 0.535 nan 8.230 nan 0.000 0.491 207 M N 0.907 120.747 119.600 0.400 0.000 2.159 207 M HA -0.193 4.286 4.480 -0.001 0.000 0.263 207 M C 2.045 178.513 176.300 0.279 0.000 1.063 207 M CA 1.849 57.313 55.300 0.274 0.000 1.110 207 M CB -0.246 32.404 32.600 0.084 0.000 1.374 207 M HN 0.424 nan 8.290 nan 0.000 0.411 208 E N 0.273 120.613 120.200 0.233 0.000 2.051 208 E HA -0.171 4.178 4.350 -0.001 0.000 0.189 208 E C 1.923 178.660 176.600 0.228 0.000 0.979 208 E CA 1.574 58.090 56.400 0.193 0.000 0.803 208 E CB -0.404 29.380 29.700 0.139 0.000 0.761 208 E HN 0.644 nan 8.360 nan 0.000 0.451 209 L N -0.755 120.621 121.223 0.255 0.000 2.201 209 L HA -0.029 4.310 4.340 -0.001 0.000 0.212 209 L C 2.090 179.157 176.870 0.328 0.000 1.105 209 L CA 1.342 56.328 54.840 0.244 0.000 0.775 209 L CB -0.917 41.272 42.059 0.217 0.000 0.913 209 L HN 0.234 nan 8.230 nan 0.000 0.440 210 W N 0.636 122.095 121.300 0.266 0.000 2.436 210 W HA -0.092 4.567 4.660 -0.001 0.000 0.284 210 W C 2.058 178.780 176.519 0.338 0.000 1.225 210 W CA 1.044 58.605 57.345 0.360 0.000 1.271 210 W CB 0.038 29.777 29.460 0.465 0.000 1.114 210 W HN 0.317 nan 8.180 nan 0.000 0.559 211 Q N 0.795 120.783 119.800 0.313 0.000 2.291 211 Q HA -0.144 4.196 4.340 -0.001 0.000 0.205 211 Q C 1.873 177.942 176.000 0.115 0.000 0.970 211 Q CA 1.290 57.210 55.803 0.195 0.000 0.876 211 Q CB -0.074 28.771 28.738 0.178 0.000 0.935 211 Q HN 0.425 nan 8.270 nan 0.000 0.455 212 K N -1.062 119.405 120.400 0.112 0.000 2.137 212 K HA -0.101 4.218 4.320 -0.001 0.000 0.202 212 K C 1.914 178.532 176.600 0.031 0.000 1.052 212 K CA 0.821 57.151 56.287 0.071 0.000 0.961 212 K CB -0.123 32.430 32.500 0.088 0.000 0.741 212 K HN 0.157 nan 8.250 nan 0.000 0.452 213 H N -0.074 118.933 119.070 -0.105 0.000 2.395 213 H HA -0.081 4.474 4.556 -0.001 0.000 0.299 213 H C -0.120 175.031 175.328 -0.295 0.000 1.070 213 H CA 0.787 56.698 56.048 -0.228 0.000 1.356 213 H CB 0.120 29.670 29.762 -0.354 0.000 1.401 213 H HN 0.201 nan 8.280 nan 0.000 0.524 214 W N 3.149 124.073 121.300 -0.626 0.000 2.290 214 W HA 0.087 4.746 4.660 -0.002 0.000 0.408 214 W C 0.111 176.486 176.519 -0.240 0.000 0.966 214 W CA -0.676 56.352 57.345 -0.529 0.000 1.579 214 W CB 0.403 29.621 29.460 -0.403 0.000 1.662 214 W HN 0.229 nan 8.180 nan 0.000 0.341 215 K N 3.020 123.182 120.400 -0.398 0.000 1.973 215 K HA -0.030 4.289 4.320 -0.001 0.000 0.210 215 K C 0.868 177.366 176.600 -0.170 0.000 1.045 215 K CA 1.035 57.207 56.287 -0.192 0.000 0.937 215 K CB -0.113 32.313 32.500 -0.123 0.000 0.721 215 K HN 0.247 nan 8.250 nan 0.000 0.438 216 I N 2.397 122.803 120.570 -0.273 0.000 2.331 216 I HA 0.118 4.287 4.170 -0.001 0.000 0.292 216 I C -0.369 175.686 176.117 -0.104 0.000 0.998 216 I CA -0.080 61.047 61.300 -0.288 0.000 1.267 216 I CB 1.182 38.776 38.000 -0.676 0.000 1.386 216 I HN -0.051 nan 8.210 nan 0.000 0.476 217 T N 6.899 121.487 114.554 0.057 0.000 2.893 217 T HA 0.315 4.665 4.350 -0.001 0.000 0.324 217 T C 0.261 175.015 174.700 0.090 0.000 1.082 217 T CA -0.715 61.514 62.100 0.216 0.000 0.983 217 T CB 0.888 69.893 68.868 0.228 0.000 1.005 217 T HN 0.358 nan 8.240 nan 0.000 0.475 218 K N 2.489 122.943 120.400 0.090 0.000 2.098 218 K HA 0.405 4.724 4.320 -0.001 0.000 0.257 218 K C 0.401 176.987 176.600 -0.025 0.000 0.999 218 K CA -0.718 55.584 56.287 0.024 0.000 0.924 218 K CB 1.361 33.886 32.500 0.041 0.000 1.028 218 K HN 0.388 nan 8.250 nan 0.000 0.466 219 K N 1.055 121.436 120.400 -0.033 0.000 2.098 219 K HA 0.180 4.499 4.320 -0.001 0.000 0.244 219 K C -0.466 176.135 176.600 0.001 0.000 1.014 219 K CA -0.451 55.815 56.287 -0.035 0.000 0.917 219 K CB 0.384 32.845 32.500 -0.064 0.000 1.072 219 K HN 0.356 nan 8.250 nan 0.000 0.477 220 Y N 1.438 121.925 120.300 0.312 0.000 2.359 220 Y HA -0.086 4.463 4.550 -0.001 0.000 0.330 220 Y C 1.220 177.250 175.900 0.217 0.000 1.143 220 Y CA -0.245 58.019 58.100 0.274 0.000 1.318 220 Y CB 0.476 39.123 38.460 0.311 0.000 1.234 220 Y HN 0.640 nan 8.280 nan 0.000 0.522 221 D N 1.179 121.769 120.400 0.317 0.000 2.133 221 D HA -0.215 4.424 4.640 -0.001 0.000 0.192 221 D C 0.692 177.118 176.300 0.211 0.000 1.001 221 D CA 1.814 55.938 54.000 0.206 0.000 0.844 221 D CB 0.164 41.072 40.800 0.180 0.000 0.944 221 D HN 0.595 nan 8.370 nan 0.000 0.447 222 N N -0.844 118.015 118.700 0.264 0.000 2.927 222 N HA 0.075 4.815 4.740 -0.001 0.000 0.156 222 N C 0.475 176.137 175.510 0.253 0.000 1.474 222 N CA 0.021 53.205 53.050 0.224 0.000 1.124 222 N CB 0.125 38.715 38.487 0.171 0.000 1.132 222 N HN -0.104 nan 8.380 nan 0.000 0.444 223 E N 0.624 120.930 120.200 0.177 0.000 2.548 223 E HA 0.397 4.746 4.350 -0.001 0.000 0.206 223 E C 0.779 177.396 176.600 0.027 0.000 1.005 223 E CA 0.000 56.456 56.400 0.094 0.000 0.951 223 E CB 0.421 30.165 29.700 0.073 0.000 1.035 223 E HN 0.633 nan 8.360 nan 0.000 0.470 224 G N 1.555 110.361 108.800 0.011 0.000 2.596 224 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.295 224 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.295 224 G C 0.376 175.238 174.900 -0.062 0.000 1.240 224 G CA 0.247 45.245 45.100 -0.171 0.000 0.985 224 G HN 0.278 nan 8.290 nan 0.000 0.555 225 L N 0.579 121.706 121.223 -0.161 0.000 2.848 225 L HA 0.356 4.695 4.340 -0.001 0.000 0.240 225 L C 0.397 177.130 176.870 -0.227 0.000 1.232 225 L CA -0.415 54.339 54.840 -0.144 0.000 1.031 225 L CB -0.341 41.634 42.059 -0.140 0.000 1.338 225 L HN 0.365 nan 8.230 nan 0.000 0.509 226 Y N 0.032 120.240 120.300 -0.153 0.000 2.299 226 Y HA 0.088 4.638 4.550 -0.001 0.000 0.335 226 Y C 0.915 176.759 175.900 -0.092 0.000 1.287 226 Y CA -0.213 57.812 58.100 -0.125 0.000 1.424 226 Y CB 0.568 38.939 38.460 -0.150 0.000 1.326 226 Y HN 0.039 nan 8.280 nan 0.000 0.567 227 M N 2.481 122.117 119.600 0.060 0.000 2.239 227 M HA 0.172 4.651 4.480 -0.001 0.000 0.348 227 M C -0.698 175.561 176.300 -0.068 0.000 1.239 227 M CA 0.455 55.726 55.300 -0.049 0.000 1.114 227 M CB 0.280 32.843 32.600 -0.063 0.000 1.641 227 M HN 0.636 nan 8.290 nan 0.000 0.453 228 R N 1.757 122.163 120.500 -0.157 0.000 2.674 228 R HA 0.546 4.885 4.340 -0.001 0.000 0.266 228 R C -0.160 175.981 176.300 -0.266 0.000 1.016 228 R CA -0.705 55.307 56.100 -0.147 0.000 1.062 228 R CB 1.385 31.622 30.300 -0.105 0.000 1.142 228 R HN 0.752 nan 8.270 nan 0.000 0.517 229 T N -3.053 111.383 114.554 -0.198 0.000 2.881 229 T HA 0.169 4.519 4.350 -0.001 0.000 0.278 229 T C 0.665 175.212 174.700 -0.254 0.000 0.982 229 T CA -0.732 61.233 62.100 -0.224 0.000 0.989 229 T CB 0.709 69.540 68.868 -0.062 0.000 1.058 229 T HN 0.649 nan 8.240 nan 0.000 0.529 230 W N 0.204 121.480 121.300 -0.040 0.000 2.425 230 W HA 0.109 4.768 4.660 -0.002 0.000 0.277 230 W C 2.606 179.088 176.519 -0.062 0.000 1.231 230 W CA 0.348 57.652 57.345 -0.069 0.000 1.248 230 W CB -0.117 29.303 29.460 -0.066 0.000 1.117 230 W HN 0.675 nan 8.180 nan 0.000 0.568 231 K N 1.152 121.641 120.400 0.148 0.000 2.062 231 K HA -0.148 4.171 4.320 -0.001 0.000 0.205 231 K C 1.623 178.256 176.600 0.055 0.000 1.051 231 K CA 1.690 58.030 56.287 0.088 0.000 0.941 231 K CB -0.257 32.283 32.500 0.066 0.000 0.719 231 K HN 0.080 nan 8.250 nan 0.000 0.440 232 E N 0.147 120.366 120.200 0.031 0.000 2.077 232 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 232 E C 2.009 178.632 176.600 0.040 0.000 0.989 232 E CA 1.547 57.964 56.400 0.028 0.000 0.800 232 E CB -0.162 29.544 29.700 0.009 0.000 0.746 232 E HN 0.340 nan 8.360 nan 0.000 0.452 233 I N 1.081 121.662 120.570 0.017 0.000 2.315 233 I HA -0.234 3.935 4.170 -0.001 0.000 0.248 233 I C 2.635 178.776 176.117 0.039 0.000 1.117 233 I CA 1.048 62.369 61.300 0.035 0.000 1.404 233 I CB -0.233 37.746 38.000 -0.035 0.000 1.071 233 I HN 0.157 nan 8.210 nan 0.000 0.419 234 E N 0.924 121.146 120.200 0.036 0.000 2.107 234 E HA -0.187 4.162 4.350 -0.001 0.000 0.191 234 E C 2.155 178.782 176.600 0.044 0.000 0.982 234 E CA 0.968 57.386 56.400 0.030 0.000 0.809 234 E CB 0.199 29.920 29.700 0.035 0.000 0.756 234 E HN 0.280 nan 8.360 nan 0.000 0.459 235 M N 0.772 120.402 119.600 0.050 0.000 2.558 235 M HA -0.026 4.453 4.480 -0.001 0.000 0.255 235 M C 2.211 178.549 176.300 0.064 0.000 1.113 235 M CA 0.744 56.074 55.300 0.051 0.000 1.097 235 M CB -0.585 32.042 32.600 0.045 0.000 1.426 235 M HN 0.073 nan 8.290 nan 0.000 0.488 236 S N 0.260 116.009 115.700 0.081 0.000 2.493 236 S HA -0.045 4.424 4.470 -0.001 0.000 0.243 236 S C 1.875 176.540 174.600 0.107 0.000 0.991 236 S CA 1.026 59.291 58.200 0.108 0.000 0.957 236 S CB -0.465 62.821 63.200 0.143 0.000 0.756 236 S HN 0.449 nan 8.310 nan 0.000 0.521 237 A N 2.233 125.106 122.820 0.088 0.000 1.943 237 A HA 0.205 4.524 4.320 -0.001 0.000 0.213 237 A C 1.959 179.582 177.584 0.064 0.000 1.181 237 A CA 0.872 52.959 52.037 0.082 0.000 0.653 237 A CB -0.524 18.521 19.000 0.075 0.000 0.833 237 A HN 0.560 nan 8.150 nan 0.000 0.451 238 N N 0.600 119.333 118.700 0.054 0.000 2.376 238 N HA -0.022 4.717 4.740 -0.001 0.000 0.177 238 N C -0.211 175.322 175.510 0.038 0.000 1.024 238 N CA 0.852 53.928 53.050 0.042 0.000 0.893 238 N CB -0.113 38.396 38.487 0.036 0.000 0.980 238 N HN 0.376 nan 8.380 nan 0.000 0.439 239 N N 0.694 119.419 118.700 0.043 0.000 3.025 239 N HA 0.110 4.849 4.740 -0.001 0.000 0.315 239 N C -0.981 174.550 175.510 0.034 0.000 1.511 239 N CA -0.140 52.931 53.050 0.034 0.000 1.097 239 N CB 0.446 38.954 38.487 0.036 0.000 1.395 239 N HN 0.053 nan 8.380 nan 0.000 0.511 240 K N 1.062 121.482 120.400 0.033 0.000 2.550 240 K HA 0.025 4.344 4.320 -0.001 0.000 0.280 240 K C 0.239 176.822 176.600 -0.029 0.000 0.987 240 K CA 0.665 56.970 56.287 0.029 0.000 1.048 240 K CB 0.715 33.234 32.500 0.032 0.000 0.879 240 K HN 0.293 nan 8.250 nan 0.000 0.491 241 R N 2.243 122.691 120.500 -0.086 0.000 2.873 241 R HA 0.354 4.693 4.340 -0.001 0.000 0.264 241 R C -0.470 175.549 176.300 -0.468 0.000 1.026 241 R CA -0.921 54.991 56.100 -0.314 0.000 1.002 241 R CB 1.728 31.738 30.300 -0.483 0.000 1.174 241 R HN 0.390 nan 8.270 nan 0.000 0.488 242 K N 1.436 121.520 120.400 -0.527 0.000 2.207 242 K HA 0.440 4.760 4.320 -0.001 0.000 0.255 242 K C -1.415 174.839 176.600 -0.576 0.000 0.941 242 K CA -0.424 55.653 56.287 -0.350 0.000 0.825 242 K CB 0.968 33.379 32.500 -0.148 0.000 1.119 242 K HN 0.271 nan 8.250 nan 0.000 0.430 243 F N 1.843 121.824 119.950 0.052 0.000 2.520 243 F HA 0.314 4.840 4.527 -0.001 0.000 0.322 243 F C 0.001 175.838 175.800 0.061 0.000 1.103 243 F CA -1.043 56.993 58.000 0.059 0.000 0.926 243 F CB 1.568 40.602 39.000 0.057 0.000 1.154 243 F HN 0.249 nan 8.300 nan 0.000 0.453 244 K N 2.239 122.778 120.400 0.232 0.000 2.262 244 K HA 0.221 4.540 4.320 -0.001 0.000 0.288 244 K C -0.343 176.363 176.600 0.177 0.000 1.090 244 K CA -0.017 56.369 56.287 0.165 0.000 0.918 244 K CB -0.039 32.542 32.500 0.136 0.000 1.139 244 K HN 0.648 nan 8.250 nan 0.000 0.462 245 T N 4.734 119.379 114.554 0.152 0.000 2.891 245 T HA -0.027 4.322 4.350 -0.001 0.000 0.296 245 T C -0.179 174.605 174.700 0.141 0.000 1.025 245 T CA 0.328 62.510 62.100 0.136 0.000 1.149 245 T CB 0.020 68.951 68.868 0.106 0.000 1.007 245 T HN 0.547 nan 8.240 nan 0.000 0.528 246 L N 3.708 125.029 121.223 0.164 0.000 2.404 246 L HA 0.519 4.858 4.340 -0.001 0.000 0.272 246 L C -0.309 176.698 176.870 0.228 0.000 0.980 246 L CA -0.709 54.248 54.840 0.196 0.000 0.836 246 L CB 1.249 43.451 42.059 0.239 0.000 1.238 246 L HN 0.537 nan 8.230 nan 0.000 0.408 247 K N 2.292 122.779 120.400 0.144 0.000 2.211 247 K HA 0.439 4.758 4.320 -0.001 0.000 0.237 247 K C 0.648 177.107 176.600 -0.235 0.000 1.002 247 K CA -0.768 55.546 56.287 0.046 0.000 0.885 247 K CB 1.754 34.250 32.500 -0.006 0.000 1.136 247 K HN 0.484 nan 8.250 nan 0.000 0.448 248 R N 0.745 120.794 120.500 -0.751 0.000 2.113 248 R HA -0.216 4.123 4.340 -0.001 0.000 0.244 248 R C 1.813 177.784 176.300 -0.548 0.000 1.142 248 R CA 2.634 57.876 56.100 -1.430 0.000 0.953 248 R CB -0.350 29.160 30.300 -1.317 0.000 0.860 248 R HN 0.749 nan 8.270 nan 0.000 0.438 249 S N 0.015 115.536 115.700 -0.300 0.000 2.419 249 S HA -0.118 4.351 4.470 -0.001 0.000 0.233 249 S C 1.309 175.869 174.600 -0.066 0.000 1.016 249 S CA 1.349 59.461 58.200 -0.146 0.000 0.974 249 S CB -0.107 63.031 63.200 -0.102 0.000 0.786 249 S HN 0.389 nan 8.310 nan 0.000 0.492 250 D N 0.494 120.882 120.400 -0.020 0.000 2.194 250 D HA 0.034 4.673 4.640 -0.001 0.000 0.204 250 D C 1.506 177.881 176.300 0.126 0.000 0.964 250 D CA 0.673 54.707 54.000 0.057 0.000 0.846 250 D CB -0.300 40.560 40.800 0.100 0.000 0.962 250 D HN 0.508 nan 8.370 nan 0.000 0.490 251 F N 2.086 122.053 119.950 0.028 0.000 2.146 251 F HA -0.071 4.455 4.527 -0.001 0.000 0.298 251 F C 2.090 177.959 175.800 0.114 0.000 1.096 251 F CA 0.950 59.038 58.000 0.146 0.000 1.275 251 F CB -0.417 38.753 39.000 0.283 0.000 1.008 251 F HN -0.182 nan 8.300 nan 0.000 0.480 252 L N 0.079 121.217 121.223 -0.142 0.000 2.046 252 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 252 L C 2.685 179.457 176.870 -0.162 0.000 1.077 252 L CA 1.447 56.158 54.840 -0.215 0.000 0.747 252 L CB -0.799 41.202 42.059 -0.095 0.000 0.896 252 L HN 0.090 nan 8.230 nan 0.000 0.432 253 R N 0.231 120.671 120.500 -0.100 0.000 2.073 253 R HA -0.131 4.208 4.340 -0.001 0.000 0.234 253 R C 2.489 178.722 176.300 -0.113 0.000 1.134 253 R CA 1.393 57.440 56.100 -0.087 0.000 0.952 253 R CB -0.591 29.677 30.300 -0.054 0.000 0.850 253 R HN 0.345 nan 8.270 nan 0.000 0.433 254 A N 0.828 123.604 122.820 -0.075 0.000 1.908 254 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 254 A C 2.395 179.923 177.584 -0.092 0.000 1.181 254 A CA 1.588 53.593 52.037 -0.052 0.000 0.627 254 A CB -0.571 18.495 19.000 0.110 0.000 0.818 254 A HN 0.133 nan 8.150 nan 0.000 0.445 255 V N 0.821 120.701 119.914 -0.058 0.000 2.379 255 V HA -0.204 3.915 4.120 -0.001 0.000 0.245 255 V C 2.938 179.125 176.094 0.155 0.000 1.044 255 V CA 2.265 64.660 62.300 0.158 0.000 1.036 255 V CB -0.731 31.056 31.823 -0.060 0.000 0.664 255 V HN 0.803 nan 8.190 nan 0.000 0.453 256 S N 0.018 115.722 115.700 0.007 0.000 2.428 256 S HA -0.138 4.332 4.470 -0.001 0.000 0.230 256 S C 1.805 176.379 174.600 -0.044 0.000 1.014 256 S CA 0.957 59.175 58.200 0.029 0.000 0.957 256 S CB -0.306 62.876 63.200 -0.031 0.000 0.784 256 S HN 0.633 nan 8.310 nan 0.000 0.499 257 K N 0.817 121.056 120.400 -0.268 0.000 2.361 257 K HA 0.259 4.578 4.320 -0.001 0.000 0.196 257 K C 1.061 177.124 176.600 -0.895 0.000 1.039 257 K CA 0.409 56.385 56.287 -0.518 0.000 1.001 257 K CB -0.157 31.968 32.500 -0.625 0.000 0.795 257 K HN 0.521 nan 8.250 nan 0.000 0.495 258 G N 2.477 110.656 108.800 -1.034 0.000 2.248 258 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.263 258 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.263 258 G C -0.748 173.033 174.900 -1.865 0.000 1.082 258 G CA -0.145 43.855 45.100 -1.833 0.000 0.863 258 G HN 0.539 nan 8.290 nan 0.000 0.495 259 H N -0.967 117.301 119.070 -1.336 0.000 2.589 259 H HA 0.634 5.189 4.556 -0.001 0.000 0.351 259 H C 0.461 175.703 175.328 -0.143 0.000 1.074 259 H CA -0.470 55.161 56.048 -0.694 0.000 1.203 259 H CB 2.192 31.740 29.762 -0.357 0.000 1.558 259 H HN 1.085 nan 8.280 nan 0.000 0.522 260 G N 2.190 111.185 108.800 0.325 0.000 2.352 260 G HA2 0.034 3.993 3.960 -0.001 0.000 0.302 260 G HA3 0.034 3.993 3.960 -0.001 0.000 0.302 260 G C -1.449 173.734 174.900 0.471 0.000 1.370 260 G CA -1.000 44.386 45.100 0.477 0.000 0.918 260 G HN 0.682 nan 8.290 nan 0.000 0.610 261 D N -0.193 120.375 120.400 0.281 0.000 2.369 261 D HA 0.416 5.055 4.640 -0.001 0.000 0.241 261 D C -1.488 174.861 176.300 0.082 0.000 1.271 261 D CA -1.144 52.906 54.000 0.083 0.000 0.942 261 D CB 0.432 41.215 40.800 -0.029 0.000 1.129 261 D HN 0.151 nan 8.370 nan 0.000 0.476 262 P HA -0.104 nan 4.420 nan 0.000 0.219 262 P C 0.424 177.803 177.300 0.132 0.000 1.146 262 P CA 1.063 64.187 63.100 0.041 0.000 0.808 262 P CB 0.109 31.872 31.700 0.104 0.000 0.779 263 D N -0.739 119.822 120.400 0.268 0.000 2.097 263 D HA -0.085 4.554 4.640 -0.001 0.000 0.197 263 D C 1.950 178.244 176.300 -0.009 0.000 0.984 263 D CA 1.034 55.147 54.000 0.188 0.000 0.826 263 D CB -0.693 40.266 40.800 0.264 0.000 0.973 263 D HN 0.201 nan 8.370 nan 0.000 0.460 264 I N 0.412 121.052 120.570 0.117 0.000 2.394 264 I HA -0.208 3.961 4.170 -0.001 0.000 0.251 264 I C 2.443 178.595 176.117 0.058 0.000 1.136 264 I CA 0.615 62.057 61.300 0.236 0.000 1.425 264 I CB -0.160 38.105 38.000 0.441 0.000 1.079 264 I HN -0.066 nan 8.210 nan 0.000 0.425 265 S N 0.697 116.226 115.700 -0.285 0.000 2.368 265 S HA -0.129 4.340 4.470 -0.001 0.000 0.225 265 S C 2.067 176.535 174.600 -0.220 0.000 1.030 265 S CA 1.575 59.257 58.200 -0.864 0.000 0.999 265 S CB -0.201 62.331 63.200 -1.112 0.000 0.844 265 S HN 0.265 nan 8.310 nan 0.000 0.459 266 V N 1.640 121.491 119.914 -0.106 0.000 2.307 266 V HA -0.161 3.958 4.120 -0.001 0.000 0.245 266 V C 2.564 178.659 176.094 0.001 0.000 1.045 266 V CA 1.878 64.155 62.300 -0.038 0.000 1.024 266 V CB -1.228 30.629 31.823 0.057 0.000 0.651 266 V HN 0.486 nan 8.190 nan 0.000 0.449 267 Q N 0.819 120.619 119.800 -0.000 0.000 2.152 267 Q HA -0.166 4.173 4.340 -0.001 0.000 0.206 267 Q C 2.378 178.476 176.000 0.163 0.000 0.985 267 Q CA 1.857 57.693 55.803 0.055 0.000 0.863 267 Q CB -0.585 28.181 28.738 0.046 0.000 0.904 267 Q HN 0.743 nan 8.270 nan 0.000 0.422 268 G N 0.057 108.969 108.800 0.186 0.000 2.403 268 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.216 268 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.216 268 G C 1.139 175.890 174.900 -0.249 0.000 1.154 268 G CA 0.258 45.492 45.100 0.223 0.000 0.784 268 G HN 0.334 nan 8.290 nan 0.000 0.538 269 F N 1.501 120.957 119.950 -0.823 0.000 2.126 269 F HA -0.132 4.394 4.527 -0.001 0.000 0.299 269 F C 2.650 178.142 175.800 -0.513 0.000 1.096 269 F CA 1.486 58.747 58.000 -1.231 0.000 1.255 269 F CB -0.244 38.126 39.000 -1.050 0.000 0.997 269 F HN 0.004 nan 8.300 nan 0.000 0.479 270 V N 0.506 120.313 119.914 -0.178 0.000 2.343 270 V HA -0.319 3.800 4.120 -0.001 0.000 0.247 270 V C 2.739 178.740 176.094 -0.155 0.000 1.051 270 V CA 1.733 63.962 62.300 -0.119 0.000 1.036 270 V CB -1.584 30.245 31.823 0.011 0.000 0.654 270 V HN 0.504 nan 8.190 nan 0.000 0.451 271 A N -0.463 122.301 122.820 -0.095 0.000 1.908 271 A HA -0.288 4.032 4.320 -0.001 0.000 0.218 271 A C 2.298 179.835 177.584 -0.078 0.000 1.181 271 A CA 2.405 54.428 52.037 -0.023 0.000 0.627 271 A CB -0.529 18.518 19.000 0.078 0.000 0.818 271 A HN 0.521 nan 8.150 nan 0.000 0.445 272 M N -0.516 118.974 119.600 -0.183 0.000 2.086 272 M HA -0.120 4.359 4.480 -0.001 0.000 0.261 272 M C 1.956 178.143 176.300 -0.189 0.000 1.067 272 M CA 1.731 56.935 55.300 -0.160 0.000 1.116 272 M CB -0.295 32.175 32.600 -0.216 0.000 1.348 272 M HN 0.425 nan 8.290 nan 0.000 0.407 273 L N -0.331 120.682 121.223 -0.350 0.000 2.083 273 L HA -0.212 4.128 4.340 -0.001 0.000 0.209 273 L C 2.582 179.408 176.870 -0.073 0.000 1.083 273 L CA 1.299 55.997 54.840 -0.236 0.000 0.752 273 L CB -0.655 41.225 42.059 -0.298 0.000 0.899 273 L HN 0.345 nan 8.230 nan 0.000 0.433 274 R N -0.178 120.285 120.500 -0.062 0.000 2.148 274 R HA -0.085 4.254 4.340 -0.001 0.000 0.227 274 R C 2.301 178.622 176.300 0.035 0.000 1.103 274 R CA 1.064 57.164 56.100 -0.001 0.000 0.983 274 R CB -0.327 29.968 30.300 -0.009 0.000 0.874 274 R HN 0.327 nan 8.270 nan 0.000 0.451 275 A N 0.207 123.044 122.820 0.028 0.000 2.067 275 A HA -0.108 4.211 4.320 -0.001 0.000 0.219 275 A C 1.814 179.468 177.584 0.118 0.000 1.158 275 A CA 0.864 52.934 52.037 0.055 0.000 0.661 275 A CB -0.189 18.835 19.000 0.039 0.000 0.801 275 A HN 0.394 nan 8.150 nan 0.000 0.452 276 C N -0.626 118.776 119.300 0.169 0.000 2.693 276 C HA 0.305 4.764 4.460 -0.001 0.000 0.286 276 C C 1.038 176.273 174.990 0.409 0.000 1.277 276 C CA 0.098 59.352 59.018 0.394 0.000 1.705 276 C CB -1.949 25.999 27.740 0.347 0.000 1.879 276 C HN 0.783 nan 8.230 nan 0.000 0.607 277 N N 0.230 119.070 118.700 0.233 0.000 2.758 277 N HA -0.186 4.553 4.740 -0.001 0.000 0.248 277 N C -0.461 175.183 175.510 0.224 0.000 1.076 277 N CA 0.851 54.028 53.050 0.211 0.000 0.696 277 N CB -1.141 37.482 38.487 0.228 0.000 0.979 277 N HN 0.557 nan 8.380 nan 0.000 0.550 278 V N -1.025 118.953 119.914 0.106 0.000 2.483 278 V HA 0.593 4.712 4.120 -0.001 0.000 0.295 278 V C 0.560 176.687 176.094 0.054 0.000 1.035 278 V CA -1.031 61.278 62.300 0.015 0.000 0.896 278 V CB 1.807 33.580 31.823 -0.085 0.000 0.986 278 V HN 0.343 nan 8.190 nan 0.000 0.447 279 N N 4.473 123.218 118.700 0.074 0.000 2.410 279 N HA 0.348 5.088 4.740 -0.001 0.000 0.281 279 N C -0.175 175.491 175.510 0.260 0.000 1.241 279 N CA 0.663 53.794 53.050 0.135 0.000 0.998 279 N CB 0.179 38.721 38.487 0.093 0.000 1.376 279 N HN 1.138 nan 8.380 nan 0.000 0.490 280 A N 4.016 126.951 122.820 0.192 0.000 2.304 280 A HA 0.546 4.865 4.320 -0.001 0.000 0.314 280 A C 0.235 177.906 177.584 0.146 0.000 1.187 280 A CA -0.767 51.397 52.037 0.211 0.000 0.810 280 A CB 0.832 19.893 19.000 0.103 0.000 1.183 280 A HN 0.642 nan 8.150 nan 0.000 0.487 281 R N 0.595 121.173 120.500 0.130 0.000 2.528 281 R HA 0.481 4.821 4.340 -0.001 0.000 0.271 281 R C -0.719 175.580 176.300 -0.001 0.000 1.056 281 R CA -0.619 55.469 56.100 -0.020 0.000 1.117 281 R CB 0.996 31.143 30.300 -0.255 0.000 1.085 281 R HN 0.604 nan 8.270 nan 0.000 0.530 282 L N 3.458 124.680 121.223 -0.001 0.000 2.272 282 L HA 0.400 4.739 4.340 -0.001 0.000 0.289 282 L C -1.137 175.722 176.870 -0.017 0.000 1.032 282 L CA -0.191 54.664 54.840 0.027 0.000 0.810 282 L CB 1.057 43.141 42.059 0.041 0.000 1.205 282 L HN 0.401 nan 8.230 nan 0.000 0.422 283 I N 6.303 126.751 120.570 -0.203 0.000 2.377 283 I HA 0.425 4.594 4.170 -0.001 0.000 0.293 283 I C -0.180 175.602 176.117 -0.558 0.000 0.987 283 I CA -0.344 60.623 61.300 -0.556 0.000 1.185 283 I CB 1.358 38.579 38.000 -1.299 0.000 1.341 283 I HN 0.774 nan 8.210 nan 0.000 0.455 284 M N 5.134 124.447 119.600 -0.478 0.000 2.204 284 M HA 0.325 4.804 4.480 -0.001 0.000 0.293 284 M C -1.006 174.978 176.300 -0.526 0.000 0.994 284 M CA -0.268 54.688 55.300 -0.572 0.000 0.925 284 M CB 1.801 34.241 32.600 -0.268 0.000 1.577 284 M HN 0.557 nan 8.290 nan 0.000 0.439 285 S N 4.656 120.018 115.700 -0.563 0.000 2.415 285 S HA 0.386 4.856 4.470 -0.001 0.000 0.313 285 S C -0.562 173.901 174.600 -0.229 0.000 1.067 285 S CA -0.604 57.424 58.200 -0.287 0.000 1.099 285 S CB -0.341 62.784 63.200 -0.125 0.000 0.991 285 S HN 0.836 nan 8.310 nan 0.000 0.491 286 C N 5.133 124.378 119.300 -0.093 0.000 2.632 286 C HA 0.320 4.780 4.460 -0.001 0.000 0.415 286 C C 0.559 175.565 174.990 0.028 0.000 1.332 286 C CA -0.655 58.337 59.018 -0.042 0.000 1.874 286 C CB -0.130 27.616 27.740 0.010 0.000 2.596 286 C HN 0.686 nan 8.230 nan 0.000 0.590 287 Q N 3.512 123.296 119.800 -0.028 0.000 2.851 287 Q HA 0.272 4.611 4.340 -0.001 0.000 0.331 287 Q C -2.234 173.721 176.000 -0.075 0.000 0.979 287 Q CA -1.302 54.486 55.803 -0.026 0.000 0.955 287 Q CB 0.854 29.545 28.738 -0.079 0.000 1.298 287 Q HN 0.636 nan 8.270 nan 0.000 0.432 288 P HA 0.274 nan 4.420 nan 0.000 0.276 288 P C -2.522 174.546 177.300 -0.387 0.000 1.261 288 P CA -1.437 61.426 63.100 -0.395 0.000 0.800 288 P CB 0.260 31.698 31.700 -0.437 0.000 1.066 289 P HA 0.028 nan 4.420 nan 0.000 0.272 289 P C -0.306 176.967 177.300 -0.044 0.000 1.223 289 P CA 0.202 62.911 63.100 -0.652 0.000 0.784 289 P CB 0.219 31.010 31.700 -1.516 0.000 0.923 290 D N 1.782 122.185 120.400 0.005 0.000 2.342 290 D HA 0.006 4.645 4.640 -0.001 0.000 0.260 290 D C 0.897 177.514 176.300 0.528 0.000 1.278 290 D CA -0.346 53.812 54.000 0.264 0.000 0.910 290 D CB -0.498 40.358 40.800 0.094 0.000 1.079 290 D HN 0.274 nan 8.370 nan 0.000 0.496 291 F N 1.673 121.808 119.950 0.308 0.000 2.604 291 F HA 0.004 4.530 4.527 -0.001 0.000 0.298 291 F C 1.812 177.631 175.800 0.032 0.000 1.131 291 F CA 0.806 58.924 58.000 0.197 0.000 1.457 291 F CB -0.611 38.356 39.000 -0.055 0.000 1.095 291 F HN 0.273 nan 8.300 nan 0.000 0.574 292 T N -2.332 111.725 114.554 -0.828 0.000 3.129 292 T HA 0.030 4.379 4.350 -0.001 0.000 0.251 292 T C 0.665 175.215 174.700 -0.251 0.000 1.117 292 T CA -0.221 61.487 62.100 -0.653 0.000 1.034 292 T CB -0.762 67.713 68.868 -0.656 0.000 0.968 292 T HN 0.275 nan 8.240 nan 0.000 0.526 293 N N 1.105 119.754 118.700 -0.085 0.000 2.401 293 N HA 0.198 4.937 4.740 -0.001 0.000 0.255 293 N C 0.130 175.618 175.510 -0.037 0.000 1.110 293 N CA -0.258 52.799 53.050 0.012 0.000 0.949 293 N CB 1.146 39.744 38.487 0.185 0.000 1.110 293 N HN 0.124 nan 8.380 nan 0.000 0.490 294 M N 2.140 121.701 119.600 -0.066 0.000 2.428 294 M HA 0.194 4.673 4.480 -0.001 0.000 0.239 294 M C 0.208 176.469 176.300 -0.066 0.000 1.121 294 M CA 0.100 55.348 55.300 -0.087 0.000 1.019 294 M CB -0.027 32.525 32.600 -0.080 0.000 1.485 294 M HN 0.261 nan 8.290 nan 0.000 0.484 295 K N 0.812 121.194 120.400 -0.030 0.000 2.416 295 K HA 0.055 4.374 4.320 -0.001 0.000 0.283 295 K C 1.130 177.721 176.600 -0.016 0.000 1.037 295 K CA -0.145 56.135 56.287 -0.013 0.000 0.995 295 K CB 0.752 33.260 32.500 0.014 0.000 0.938 295 K HN 0.137 nan 8.250 nan 0.000 0.475 296 I N 1.998 122.554 120.570 -0.023 0.000 3.241 296 I HA -0.122 4.047 4.170 -0.001 0.000 0.280 296 I C -0.130 175.989 176.117 0.004 0.000 1.320 296 I CA 1.592 62.877 61.300 -0.026 0.000 1.413 296 I CB -0.242 37.742 38.000 -0.026 0.000 1.060 296 I HN 0.649 nan 8.210 nan 0.000 0.500 297 D N 0.703 121.118 120.400 0.025 0.000 2.452 297 D HA 0.135 4.774 4.640 -0.001 0.000 0.226 297 D C -1.065 175.269 176.300 0.058 0.000 1.366 297 D CA -0.151 53.875 54.000 0.043 0.000 0.986 297 D CB 1.269 42.085 40.800 0.027 0.000 1.420 297 D HN -0.119 nan 8.370 nan 0.000 0.583 298 T N 2.324 116.934 114.554 0.093 0.000 2.910 298 T HA 0.459 4.808 4.350 -0.001 0.000 0.323 298 T C 0.119 174.850 174.700 0.052 0.000 1.091 298 T CA -0.283 61.867 62.100 0.084 0.000 0.960 298 T CB 0.986 69.936 68.868 0.137 0.000 1.024 298 T HN 0.119 nan 8.240 nan 0.000 0.509 299 S N 2.324 118.044 115.700 0.033 0.000 2.823 299 S HA 0.899 5.368 4.470 -0.001 0.000 0.316 299 S C -0.768 173.841 174.600 0.015 0.000 1.116 299 S CA -0.813 57.401 58.200 0.023 0.000 0.911 299 S CB 0.950 64.164 63.200 0.023 0.000 1.276 299 S HN 0.420 nan 8.310 nan 0.000 0.565 305 A N 1.112 123.944 122.820 0.020 0.000 2.455 305 A HA 0.391 4.710 4.320 -0.001 0.000 0.300 305 A C -0.166 177.449 177.584 0.052 0.000 1.040 305 A CA -0.635 51.431 52.037 0.048 0.000 0.697 305 A CB 0.674 19.698 19.000 0.040 0.000 1.265 305 A HN 0.433 nan 8.150 nan 0.000 0.407 306 Y N 2.015 122.305 120.300 -0.016 0.000 2.224 306 Y HA -0.172 4.377 4.550 -0.001 0.000 0.289 306 Y C 1.975 177.858 175.900 -0.028 0.000 1.146 306 Y CA 2.457 60.544 58.100 -0.022 0.000 1.182 306 Y CB 0.058 38.522 38.460 0.007 0.000 0.983 306 Y HN 0.769 nan 8.280 nan 0.000 0.524 307 K N -0.200 120.300 120.400 0.167 0.000 2.209 307 K HA -0.161 4.158 4.320 -0.001 0.000 0.204 307 K C 1.418 178.005 176.600 -0.023 0.000 1.048 307 K CA 1.447 57.788 56.287 0.090 0.000 0.940 307 K CB -0.103 32.451 32.500 0.090 0.000 0.729 307 K HN 0.414 nan 8.250 nan 0.000 0.451 308 D N 0.818 121.195 120.400 -0.038 0.000 2.137 308 D HA -0.109 4.530 4.640 -0.001 0.000 0.202 308 D C 1.839 178.083 176.300 -0.093 0.000 0.970 308 D CA 0.799 54.777 54.000 -0.036 0.000 0.837 308 D CB -0.069 40.725 40.800 -0.010 0.000 0.981 308 D HN 0.136 nan 8.370 nan 0.000 0.475 309 M N 0.877 120.338 119.600 -0.231 0.000 2.080 309 M HA -0.156 4.323 4.480 -0.001 0.000 0.260 309 M C 1.398 177.383 176.300 -0.525 0.000 1.068 309 M CA 1.392 56.425 55.300 -0.445 0.000 1.109 309 M CB 0.173 32.371 32.600 -0.669 0.000 1.342 309 M HN -0.188 nan 8.290 nan 0.000 0.405 310 V N 0.237 119.876 119.914 -0.458 0.000 3.630 310 V HA -0.089 4.030 4.120 -0.001 0.000 0.273 310 V C 1.806 177.869 176.094 -0.051 0.000 1.248 310 V CA 0.788 62.963 62.300 -0.209 0.000 1.170 310 V CB -1.136 30.576 31.823 -0.185 0.000 0.899 310 V HN 0.477 nan 8.190 nan 0.000 0.457 311 K N 0.241 120.595 120.400 -0.077 0.000 2.211 311 K HA -0.077 4.242 4.320 -0.001 0.000 0.203 311 K C -0.160 176.171 176.600 -0.449 0.000 1.050 311 K CA 1.074 57.226 56.287 -0.226 0.000 0.945 311 K CB 0.099 32.469 32.500 -0.216 0.000 0.732 311 K HN 0.503 nan 8.250 nan 0.000 0.451 312 Y N 0.535 120.873 120.300 0.064 0.000 2.425 312 Y HA 0.336 4.885 4.550 -0.001 0.000 0.344 312 Y C -2.315 173.692 175.900 0.178 0.000 0.969 312 Y CA -3.031 55.108 58.100 0.064 0.000 1.052 312 Y CB 1.707 40.182 38.460 0.025 0.000 1.215 312 Y HN 0.005 nan 8.280 nan 0.000 0.451 313 P HA 0.132 nan 4.420 nan 0.000 0.274 313 P C 0.178 177.622 177.300 0.238 0.000 1.237 313 P CA -0.113 63.160 63.100 0.288 0.000 0.793 313 P CB 1.695 33.557 31.700 0.270 0.000 0.977 314 I N -0.376 120.227 120.570 0.054 0.000 3.081 314 I HA 0.147 4.316 4.170 -0.001 0.000 0.274 314 I C 0.997 176.924 176.117 -0.318 0.000 1.178 314 I CA 0.624 61.765 61.300 -0.265 0.000 1.460 314 I CB -0.656 36.979 38.000 -0.609 0.000 1.137 314 I HN 0.189 nan 8.210 nan 0.000 0.443 315 F N -0.109 119.904 119.950 0.105 0.000 2.522 315 F HA 0.464 4.990 4.527 -0.002 0.000 0.324 315 F C 0.012 175.960 175.800 0.247 0.000 1.077 315 F CA -0.771 57.247 58.000 0.030 0.000 0.944 315 F CB 1.628 40.641 39.000 0.021 0.000 1.175 315 F HN 0.089 nan 8.300 nan 0.000 0.468 316 W N 1.284 122.674 121.300 0.149 0.000 2.798 316 W HA 0.665 5.324 4.660 -0.001 0.000 0.434 316 W C -2.168 174.396 176.519 0.075 0.000 1.055 316 W CA -1.565 55.816 57.345 0.060 0.000 1.205 316 W CB 0.497 29.946 29.460 -0.018 0.000 1.460 316 W HN 0.664 nan 8.180 nan 0.000 0.609 317 C N 0.973 120.529 119.300 0.426 0.000 2.667 317 C HA 0.798 5.257 4.460 -0.001 0.000 0.323 317 C C -1.027 174.180 174.990 0.362 0.000 1.214 317 C CA -0.220 58.976 59.018 0.297 0.000 1.721 317 C CB 1.467 29.404 27.740 0.328 0.000 2.275 317 C HN 0.708 nan 8.230 nan 0.000 0.491 318 E N 2.404 122.760 120.200 0.260 0.000 2.281 318 E HA 0.542 4.891 4.350 -0.001 0.000 0.266 318 E C -1.542 175.327 176.600 0.448 0.000 0.893 318 E CA -0.314 56.276 56.400 0.316 0.000 0.798 318 E CB 2.073 31.845 29.700 0.120 0.000 1.245 318 E HN 0.593 nan 8.360 nan 0.000 0.410 319 V N 4.307 124.512 119.914 0.485 0.000 2.483 319 V HA 0.308 4.427 4.120 -0.001 0.000 0.295 319 V C -0.288 176.052 176.094 0.411 0.000 1.035 319 V CA -0.764 61.795 62.300 0.432 0.000 0.896 319 V CB 1.397 33.347 31.823 0.213 0.000 0.986 319 V HN 0.661 nan 8.190 nan 0.000 0.447 320 W N 4.886 126.151 121.300 -0.059 0.000 2.287 320 W HA 0.326 4.986 4.660 -0.001 0.000 0.313 320 W C -0.747 175.536 176.519 -0.393 0.000 1.267 320 W CA -0.256 56.706 57.345 -0.638 0.000 1.201 320 W CB 1.411 30.175 29.460 -1.161 0.000 1.196 320 W HN 0.607 nan 8.180 nan 0.000 0.536 321 D N 5.520 125.081 120.400 -1.399 0.000 2.427 321 D HA 0.081 4.720 4.640 -0.001 0.000 0.226 321 D C 1.165 176.620 176.300 -1.409 0.000 1.076 321 D CA -0.270 53.120 54.000 -1.016 0.000 0.849 321 D CB 1.258 41.704 40.800 -0.590 0.000 1.052 321 D HN 0.515 nan 8.370 nan 0.000 0.515 322 K N 2.644 122.445 120.400 -0.997 0.000 2.097 322 K HA -0.118 4.201 4.320 -0.001 0.000 0.205 322 K C 1.293 177.484 176.600 -0.682 0.000 1.050 322 K CA 1.167 57.022 56.287 -0.721 0.000 0.938 322 K CB -0.342 31.754 32.500 -0.672 0.000 0.718 322 K HN 0.261 nan 8.250 nan 0.000 0.442 323 F N 2.233 122.003 119.950 -0.301 0.000 2.146 323 F HA -0.109 4.418 4.527 -0.001 0.000 0.298 323 F C 2.548 178.214 175.800 -0.223 0.000 1.096 323 F CA 1.214 59.089 58.000 -0.210 0.000 1.275 323 F CB -0.332 38.566 39.000 -0.169 0.000 1.008 323 F HN 0.218 nan 8.300 nan 0.000 0.480 324 S N -1.626 113.982 115.700 -0.153 0.000 2.540 324 S HA 0.123 4.592 4.470 -0.001 0.000 0.218 324 S C 0.611 175.027 174.600 -0.308 0.000 0.977 324 S CA -0.392 57.703 58.200 -0.176 0.000 0.918 324 S CB -0.055 63.054 63.200 -0.152 0.000 0.806 324 S HN 0.173 nan 8.310 nan 0.000 0.496 325 K N 0.908 120.955 120.400 -0.589 0.000 3.071 325 K HA -0.100 4.219 4.320 -0.001 0.000 0.265 325 K C -0.915 175.216 176.600 -0.781 0.000 1.060 325 K CA 0.927 56.759 56.287 -0.759 0.000 0.767 325 K CB -1.834 30.484 32.500 -0.304 0.000 1.241 325 K HN 0.492 nan 8.250 nan 0.000 0.486 326 K N -0.511 119.274 120.400 -1.024 0.000 2.422 326 K HA 0.341 4.660 4.320 -0.001 0.000 0.251 326 K C -0.195 176.026 176.600 -0.631 0.000 0.933 326 K CA -0.553 55.367 56.287 -0.612 0.000 0.798 326 K CB 0.968 33.268 32.500 -0.333 0.000 1.238 326 K HN 0.023 nan 8.250 nan 0.000 0.428 327 W N 2.954 124.116 121.300 -0.229 0.000 2.304 327 W HA 0.311 4.970 4.660 -0.002 0.000 0.313 327 W C 0.508 176.987 176.519 -0.067 0.000 1.323 327 W CA -0.362 56.968 57.345 -0.024 0.000 1.223 327 W CB 0.388 29.921 29.460 0.122 0.000 1.237 327 W HN 0.286 nan 8.180 nan 0.000 0.535 328 I N 3.547 124.262 120.570 0.242 0.000 2.385 328 I HA 0.178 4.347 4.170 -0.001 0.000 0.294 328 I C 0.440 176.712 176.117 0.259 0.000 0.988 328 I CA -0.518 60.879 61.300 0.162 0.000 1.265 328 I CB 1.084 39.132 38.000 0.080 0.000 1.388 328 I HN 0.202 nan 8.210 nan 0.000 0.480 329 T N 5.969 120.661 114.554 0.231 0.000 2.817 329 T HA 0.431 4.780 4.350 -0.001 0.000 0.293 329 T C -0.214 174.599 174.700 0.189 0.000 0.964 329 T CA -0.322 61.953 62.100 0.292 0.000 1.085 329 T CB 1.020 70.074 68.868 0.310 0.000 0.921 329 T HN 0.244 nan 8.240 nan 0.000 0.502 330 V N 3.500 123.545 119.914 0.218 0.000 2.577 330 V HA 0.483 4.602 4.120 -0.001 0.000 0.303 330 V C -0.696 175.426 176.094 0.047 0.000 1.042 330 V CA -0.909 61.457 62.300 0.110 0.000 0.872 330 V CB 2.038 33.952 31.823 0.152 0.000 0.998 330 V HN 0.807 nan 8.190 nan 0.000 0.423 331 D N 6.242 126.600 120.400 -0.070 0.000 2.375 331 D HA 0.395 5.034 4.640 -0.001 0.000 0.259 331 D C -1.738 174.452 176.300 -0.183 0.000 1.235 331 D CA -1.806 52.134 54.000 -0.101 0.000 0.924 331 D CB 2.464 43.195 40.800 -0.115 0.000 1.143 331 D HN 0.271 nan 8.370 nan 0.000 0.529 332 P HA -0.025 nan 4.420 nan 0.000 0.236 332 P C 0.923 178.123 177.300 -0.166 0.000 1.177 332 P CA 0.196 63.052 63.100 -0.407 0.000 0.773 332 P CB 1.060 32.105 31.700 -1.091 0.000 0.878 333 V N -0.265 119.577 119.914 -0.119 0.000 2.599 333 V HA 0.034 4.153 4.120 -0.001 0.000 0.237 333 V C 2.471 178.568 176.094 0.005 0.000 1.081 333 V CA 1.161 63.447 62.300 -0.022 0.000 1.107 333 V CB -1.049 30.762 31.823 -0.021 0.000 0.808 333 V HN 0.114 nan 8.190 nan 0.000 0.486 334 N N 0.783 119.488 118.700 0.009 0.000 2.143 334 N HA 0.029 4.768 4.740 -0.001 0.000 0.190 334 N C 1.669 177.159 175.510 -0.034 0.000 1.058 334 N CA 1.573 54.629 53.050 0.010 0.000 0.860 334 N CB -0.257 38.252 38.487 0.037 0.000 1.044 334 N HN 0.298 nan 8.380 nan 0.000 0.445 335 L N 0.819 122.002 121.223 -0.067 0.000 2.478 335 L HA 0.092 4.431 4.340 -0.001 0.000 0.223 335 L C 0.157 176.994 176.870 -0.056 0.000 1.140 335 L CA 0.256 55.046 54.840 -0.083 0.000 0.842 335 L CB -0.308 41.687 42.059 -0.107 0.000 0.953 335 L HN 0.216 nan 8.230 nan 0.000 0.452 336 K N 1.379 121.748 120.400 -0.052 0.000 3.490 336 K HA -0.188 4.131 4.320 -0.001 0.000 0.273 336 K C -0.151 176.428 176.600 -0.035 0.000 0.916 336 K CA 0.811 57.073 56.287 -0.042 0.000 0.718 336 K CB -1.922 30.571 32.500 -0.011 0.000 1.477 336 K HN 0.592 nan 8.250 nan 0.000 0.452 337 T N -2.570 111.955 114.554 -0.048 0.000 2.821 337 T HA 0.744 5.093 4.350 -0.001 0.000 0.306 337 T C -0.434 174.252 174.700 -0.023 0.000 1.313 337 T CA -1.139 60.945 62.100 -0.026 0.000 1.012 337 T CB 1.823 70.681 68.868 -0.017 0.000 1.298 337 T HN 0.140 nan 8.240 nan 0.000 0.502 338 I N 1.440 122.012 120.570 0.004 0.000 2.465 338 I HA 0.578 4.747 4.170 -0.001 0.000 0.291 338 I C -0.421 175.716 176.117 0.033 0.000 1.014 338 I CA -0.749 60.567 61.300 0.025 0.000 1.093 338 I CB 1.901 39.923 38.000 0.037 0.000 1.267 338 I HN 0.925 nan 8.210 nan 0.000 0.431 339 E N 5.176 125.406 120.200 0.049 0.000 2.331 339 E HA 0.409 4.759 4.350 -0.001 0.000 0.275 339 E C -1.540 175.098 176.600 0.063 0.000 0.895 339 E CA -1.016 55.416 56.400 0.053 0.000 0.753 339 E CB 1.641 31.375 29.700 0.057 0.000 1.216 339 E HN 0.474 nan 8.360 nan 0.000 0.434 340 Q N 2.133 121.961 119.800 0.046 0.000 2.673 340 Q HA 0.227 4.566 4.340 -0.001 0.000 0.224 340 Q C -0.404 175.623 176.000 0.046 0.000 1.226 340 Q CA -0.615 55.207 55.803 0.031 0.000 1.019 340 Q CB 1.088 29.830 28.738 0.007 0.000 1.312 340 Q HN 0.382 nan 8.270 nan 0.000 0.566 341 V N 2.699 122.646 119.914 0.054 0.000 2.584 341 V HA -0.155 3.964 4.120 -0.001 0.000 0.303 341 V C 1.152 177.328 176.094 0.137 0.000 1.035 341 V CA 0.878 63.221 62.300 0.071 0.000 1.172 341 V CB 0.262 32.093 31.823 0.013 0.000 0.896 341 V HN 0.720 nan 8.190 nan 0.000 0.486 342 R N 3.418 124.008 120.500 0.150 0.000 2.306 342 R HA 0.260 4.599 4.340 -0.001 0.000 0.183 342 R C 1.140 177.514 176.300 0.123 0.000 0.937 342 R CA 0.800 57.015 56.100 0.193 0.000 1.118 342 R CB 0.008 30.380 30.300 0.121 0.000 1.224 342 R HN 0.734 nan 8.270 nan 0.000 0.597 343 L N -3.082 118.185 121.223 0.073 0.000 3.066 343 L HA 0.461 4.800 4.340 -0.001 0.000 0.272 343 L C 0.528 177.419 176.870 0.034 0.000 1.101 343 L CA 0.236 55.081 54.840 0.008 0.000 1.022 343 L CB 0.010 42.062 42.059 -0.013 0.000 1.600 343 L HN -0.005 nan 8.230 nan 0.000 0.559 344 H N 0.888 119.952 119.070 -0.010 0.000 2.547 344 H HA 0.682 5.237 4.556 -0.001 0.000 0.342 344 H C -1.385 173.961 175.328 0.029 0.000 1.048 344 H CA -0.238 55.810 56.048 0.001 0.000 1.204 344 H CB 2.152 31.918 29.762 0.007 0.000 1.493 344 H HN 0.123 nan 8.280 nan 0.000 0.511 345 S N 3.725 119.173 115.700 -0.420 0.000 2.454 345 S HA 0.245 4.714 4.470 -0.001 0.000 0.306 345 S C 0.690 175.108 174.600 -0.303 0.000 1.100 345 S CA -0.759 57.329 58.200 -0.186 0.000 1.087 345 S CB 0.940 64.169 63.200 0.048 0.000 1.019 345 S HN 0.783 nan 8.310 nan 0.000 0.480 346 K N 3.326 123.695 120.400 -0.051 0.000 2.439 346 K HA 0.059 4.378 4.320 -0.001 0.000 0.197 346 K C 0.811 177.440 176.600 0.048 0.000 1.041 346 K CA 0.727 57.048 56.287 0.057 0.000 0.970 346 K CB -0.145 32.407 32.500 0.087 0.000 0.773 346 K HN 0.459 nan 8.250 nan 0.000 0.479 347 L N 0.493 121.645 121.223 -0.117 0.000 2.509 347 L HA 0.088 4.427 4.340 -0.001 0.000 0.222 347 L C 0.766 177.499 176.870 -0.229 0.000 1.123 347 L CA 0.256 54.936 54.840 -0.266 0.000 0.856 347 L CB -0.255 41.243 42.059 -0.934 0.000 0.985 347 L HN -0.034 nan 8.230 nan 0.000 0.456 348 A N 1.553 124.249 122.820 -0.206 0.000 2.409 348 A HA 0.447 4.766 4.320 -0.001 0.000 0.267 348 A C -2.139 175.106 177.584 -0.565 0.000 1.127 348 A CA -1.155 50.733 52.037 -0.248 0.000 0.795 348 A CB -0.565 18.347 19.000 -0.145 0.000 1.061 348 A HN -0.022 nan 8.150 nan 0.000 0.502 349 P HA 0.190 nan 4.420 nan 0.000 0.266 349 P C -0.784 176.124 177.300 -0.653 0.000 1.195 349 P CA 0.145 62.548 63.100 -1.162 0.000 0.768 349 P CB 0.618 32.019 31.700 -0.498 0.000 0.838 350 K N 1.323 121.381 120.400 -0.569 0.000 2.443 350 K HA 0.693 5.012 4.320 -0.001 0.000 0.252 350 K C -0.530 176.074 176.600 0.007 0.000 0.933 350 K CA -0.025 56.182 56.287 -0.132 0.000 0.792 350 K CB 1.762 34.267 32.500 0.009 0.000 1.185 350 K HN 0.835 nan 8.250 nan 0.000 0.425 351 G N 0.557 109.361 108.800 0.007 0.000 2.911 351 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.686 351 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.686 351 G C 0.403 175.312 174.900 0.014 0.000 1.136 351 G CA -0.585 44.532 45.100 0.029 0.000 0.764 351 G HN 0.329 nan 8.290 nan 0.000 0.626 352 V N 1.792 121.710 119.914 0.008 0.000 2.313 352 V HA -0.250 3.869 4.120 -0.001 0.000 0.253 352 V C 3.371 179.469 176.094 0.006 0.000 1.070 352 V CA 3.641 65.941 62.300 0.001 0.000 1.057 352 V CB -1.321 30.503 31.823 0.000 0.000 0.653 352 V HN 1.839 nan 8.190 nan 0.000 0.450 353 A N -1.125 121.705 122.820 0.017 0.000 1.898 353 A HA -0.239 4.080 4.320 -0.001 0.000 0.216 353 A C 2.283 179.881 177.584 0.023 0.000 1.181 353 A CA 2.166 54.214 52.037 0.018 0.000 0.620 353 A CB -1.039 17.975 19.000 0.024 0.000 0.819 353 A HN 0.618 nan 8.150 nan 0.000 0.442 354 C N -1.594 117.737 119.300 0.052 0.000 2.448 354 C HA -0.042 4.417 4.460 -0.001 0.000 0.280 354 C C 2.403 177.419 174.990 0.044 0.000 1.398 354 C CA 0.497 59.569 59.018 0.090 0.000 1.774 354 C CB -1.558 26.315 27.740 0.222 0.000 1.888 354 C HN 0.711 nan 8.230 nan 0.000 0.519 355 C N 0.326 119.628 119.300 0.003 0.000 2.697 355 C HA 0.037 4.497 4.460 -0.001 0.000 0.267 355 C C 2.326 177.313 174.990 -0.005 0.000 1.278 355 C CA 0.013 59.021 59.018 -0.017 0.000 1.708 355 C CB -1.674 26.042 27.740 -0.040 0.000 1.860 355 C HN 0.663 nan 8.230 nan 0.000 0.589 356 E N 1.363 121.563 120.200 -0.001 0.000 2.077 356 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 356 E C 1.928 178.525 176.600 -0.005 0.000 0.989 356 E CA 1.113 57.509 56.400 -0.007 0.000 0.800 356 E CB 0.116 29.809 29.700 -0.010 0.000 0.746 356 E HN 0.588 nan 8.360 nan 0.000 0.452 357 R N -0.581 119.927 120.500 0.013 0.000 2.508 357 R HA 0.174 4.514 4.340 -0.001 0.000 0.300 357 R C -0.197 176.186 176.300 0.138 0.000 0.970 357 R CA -0.119 56.010 56.100 0.048 0.000 1.102 357 R CB 0.583 30.897 30.300 0.023 0.000 1.246 357 R HN -0.071 nan 8.270 nan 0.000 0.539 358 N N 1.362 120.123 118.700 0.100 0.000 2.690 358 N HA 0.128 4.867 4.740 -0.001 0.000 0.255 358 N C -1.454 174.064 175.510 0.015 0.000 1.195 358 N CA -0.207 52.904 53.050 0.100 0.000 0.790 358 N CB 1.012 39.611 38.487 0.186 0.000 1.216 358 N HN 0.028 nan 8.380 nan 0.000 0.528 359 M N 4.636 124.235 119.600 -0.001 0.000 2.103 359 M HA 0.329 4.808 4.480 -0.001 0.000 0.350 359 M C -0.745 175.536 176.300 -0.031 0.000 1.100 359 M CA -0.757 54.529 55.300 -0.024 0.000 1.042 359 M CB 0.541 33.129 32.600 -0.020 0.000 1.368 359 M HN 0.391 nan 8.290 nan 0.000 0.404 360 L N 5.942 127.140 121.223 -0.041 0.000 2.698 360 L HA 0.045 4.384 4.340 -0.001 0.000 0.272 360 L C 0.256 177.075 176.870 -0.086 0.000 1.154 360 L CA 0.691 55.510 54.840 -0.035 0.000 0.964 360 L CB 0.081 42.130 42.059 -0.017 0.000 1.272 360 L HN 0.883 nan 8.230 nan 0.000 0.483 361 R N 3.218 123.634 120.500 -0.141 0.000 2.551 361 R HA 0.183 4.522 4.340 -0.001 0.000 0.202 361 R C -0.836 175.130 176.300 -0.557 0.000 0.861 361 R CA -0.064 55.795 56.100 -0.402 0.000 1.018 361 R CB 0.610 30.568 30.300 -0.569 0.000 1.435 361 R HN 0.502 nan 8.270 nan 0.000 0.659 362 Y N 0.637 120.929 120.300 -0.014 0.000 2.488 362 Y HA 0.377 4.926 4.550 -0.001 0.000 0.330 362 Y C -0.787 175.097 175.900 -0.026 0.000 1.013 362 Y CA -0.961 57.133 58.100 -0.009 0.000 1.304 362 Y CB 1.753 40.232 38.460 0.032 0.000 1.098 362 Y HN -0.288 nan 8.280 nan 0.000 0.498 363 V N 5.500 125.471 119.914 0.095 0.000 2.304 363 V HA 0.310 4.429 4.120 -0.001 0.000 0.269 363 V C -0.011 176.057 176.094 -0.043 0.000 1.036 363 V CA -0.511 61.776 62.300 -0.022 0.000 0.840 363 V CB 0.218 32.076 31.823 0.059 0.000 1.036 363 V HN 0.488 nan 8.190 nan 0.000 0.466 364 I N 3.993 124.484 120.570 -0.131 0.000 2.428 364 I HA 0.687 4.856 4.170 -0.001 0.000 0.296 364 I C 0.478 176.362 176.117 -0.388 0.000 0.985 364 I CA -0.525 60.632 61.300 -0.239 0.000 1.260 364 I CB 1.534 39.381 38.000 -0.255 0.000 1.389 364 I HN 0.603 nan 8.210 nan 0.000 0.484 365 A N 6.756 129.292 122.820 -0.474 0.000 2.330 365 A HA 0.736 5.055 4.320 -0.001 0.000 0.313 365 A C -1.485 175.784 177.584 -0.526 0.000 1.124 365 A CA -0.425 51.359 52.037 -0.422 0.000 0.774 365 A CB 0.597 19.390 19.000 -0.345 0.000 1.198 365 A HN 0.528 nan 8.150 nan 0.000 0.465 366 Y N 1.337 121.545 120.300 -0.153 0.000 2.377 366 Y HA 0.509 5.058 4.550 -0.002 0.000 0.339 366 Y C 0.181 175.992 175.900 -0.149 0.000 1.011 366 Y CA -0.822 57.201 58.100 -0.129 0.000 1.093 366 Y CB 1.754 40.125 38.460 -0.149 0.000 1.201 366 Y HN 0.855 nan 8.280 nan 0.000 0.455 367 D N -0.490 119.908 120.400 -0.003 0.000 2.525 367 D HA 0.435 5.074 4.640 -0.001 0.000 0.249 367 D C 0.618 176.803 176.300 -0.193 0.000 1.072 367 D CA -0.978 52.990 54.000 -0.054 0.000 1.067 367 D CB 0.970 41.773 40.800 0.006 0.000 1.282 367 D HN 0.359 nan 8.370 nan 0.000 0.587 368 R N -0.650 119.744 120.500 -0.176 0.000 2.117 368 R HA -0.094 4.245 4.340 -0.001 0.000 0.243 368 R C 0.893 176.878 176.300 -0.526 0.000 1.143 368 R CA 1.021 56.945 56.100 -0.293 0.000 0.968 368 R CB -0.205 30.015 30.300 -0.132 0.000 0.863 368 R HN 0.313 nan 8.270 nan 0.000 0.444 369 K N 0.145 120.356 120.400 -0.315 0.000 2.469 369 K HA 0.023 4.342 4.320 -0.001 0.000 0.201 369 K C -0.535 176.015 176.600 -0.083 0.000 1.028 369 K CA -0.011 56.158 56.287 -0.197 0.000 1.170 369 K CB -0.056 32.424 32.500 -0.033 0.000 0.874 369 K HN 0.306 nan 8.250 nan 0.000 0.507 370 Y N -1.105 119.210 120.300 0.026 0.000 3.790 370 Y HA -0.249 4.301 4.550 -0.001 0.000 0.226 370 Y C 0.877 176.863 175.900 0.143 0.000 1.257 370 Y CA 0.357 58.480 58.100 0.039 0.000 1.765 370 Y CB -2.179 36.329 38.460 0.079 0.000 1.552 370 Y HN 0.181 nan 8.280 nan 0.000 0.650 371 G N -0.505 108.407 108.800 0.186 0.000 2.451 371 G HA2 0.475 4.434 3.960 -0.001 0.000 0.303 371 G HA3 0.475 4.434 3.960 -0.001 0.000 0.303 371 G C -0.876 174.195 174.900 0.284 0.000 1.166 371 G CA 0.057 45.376 45.100 0.364 0.000 0.884 371 G HN 0.597 nan 8.290 nan 0.000 0.514 372 C N 2.448 121.920 119.300 0.287 0.000 2.571 372 C HA 0.712 5.171 4.460 -0.001 0.000 0.343 372 C C -0.190 174.601 174.990 -0.332 0.000 1.082 372 C CA -0.968 57.965 59.018 -0.141 0.000 1.339 372 C CB -0.593 27.108 27.740 -0.064 0.000 1.893 372 C HN 0.803 nan 8.230 nan 0.000 0.445 373 R N 3.280 123.589 120.500 -0.319 0.000 2.740 373 R HA 0.459 4.798 4.340 -0.001 0.000 0.282 373 R C -1.256 174.966 176.300 -0.130 0.000 0.969 373 R CA -0.686 55.278 56.100 -0.227 0.000 0.918 373 R CB 1.716 31.929 30.300 -0.144 0.000 1.175 373 R HN 0.698 nan 8.270 nan 0.000 0.464 374 D N 2.107 122.508 120.400 0.002 0.000 2.336 374 D HA 0.039 4.678 4.640 -0.001 0.000 0.249 374 D C -0.217 176.165 176.300 0.136 0.000 1.213 374 D CA -0.033 54.033 54.000 0.109 0.000 0.870 374 D CB 1.566 42.530 40.800 0.274 0.000 1.076 374 D HN 0.273 nan 8.370 nan 0.000 0.483 375 V N 4.030 124.008 119.914 0.107 0.000 3.121 375 V HA 0.008 4.127 4.120 -0.001 0.000 0.344 375 V C 1.474 177.615 176.094 0.078 0.000 1.390 375 V CA 0.275 62.680 62.300 0.176 0.000 1.177 375 V CB -0.252 31.716 31.823 0.241 0.000 1.163 375 V HN 0.684 nan 8.190 nan 0.000 0.484 376 T N 0.505 115.073 114.554 0.023 0.000 2.699 376 T HA -0.226 4.123 4.350 -0.001 0.000 0.268 376 T C 2.105 176.746 174.700 -0.097 0.000 1.036 376 T CA 1.565 63.684 62.100 0.031 0.000 1.147 376 T CB -0.319 68.529 68.868 -0.034 0.000 0.862 376 T HN 0.332 nan 8.240 nan 0.000 0.446 377 R N 1.425 121.707 120.500 -0.364 0.000 2.140 377 R HA -0.126 4.213 4.340 -0.001 0.000 0.250 377 R C 2.403 178.471 176.300 -0.387 0.000 1.150 377 R CA 1.769 57.550 56.100 -0.532 0.000 0.966 377 R CB -0.611 28.997 30.300 -1.152 0.000 0.869 377 R HN 0.487 nan 8.270 nan 0.000 0.445 378 R N -1.211 119.104 120.500 -0.309 0.000 2.115 378 R HA -0.115 4.224 4.340 -0.001 0.000 0.226 378 R C 1.526 177.602 176.300 -0.373 0.000 1.100 378 R CA 1.412 57.415 56.100 -0.163 0.000 0.980 378 R CB -0.089 30.119 30.300 -0.154 0.000 0.875 378 R HN 0.295 nan 8.270 nan 0.000 0.445 379 Y N -0.543 119.786 120.300 0.048 0.000 2.503 379 Y HA 0.365 4.914 4.550 -0.002 0.000 0.277 379 Y C 0.807 176.675 175.900 -0.053 0.000 1.102 379 Y CA -0.049 58.066 58.100 0.024 0.000 1.261 379 Y CB 0.456 38.993 38.460 0.129 0.000 1.096 379 Y HN 0.046 nan 8.280 nan 0.000 0.546 380 A N 1.184 124.026 122.820 0.037 0.000 2.302 380 A HA 0.119 4.438 4.320 -0.001 0.000 0.295 380 A C 1.146 178.669 177.584 -0.101 0.000 1.235 380 A CA -0.416 51.609 52.037 -0.019 0.000 0.876 380 A CB 0.545 19.526 19.000 -0.032 0.000 1.133 380 A HN 0.472 nan 8.150 nan 0.000 0.533 381 Q N 2.045 121.773 119.800 -0.120 0.000 2.123 381 Q HA -0.084 4.255 4.340 -0.001 0.000 0.199 381 Q C -0.226 175.453 176.000 -0.536 0.000 0.966 381 Q CA 1.299 56.914 55.803 -0.313 0.000 0.845 381 Q CB 0.063 28.630 28.738 -0.285 0.000 0.907 381 Q HN 0.883 nan 8.270 nan 0.000 0.439 382 W N 0.109 121.386 121.300 -0.038 0.000 1.948 382 W HA 0.262 4.921 4.660 -0.002 0.000 0.335 382 W C 1.038 177.527 176.519 -0.050 0.000 0.753 382 W CA -0.727 56.601 57.345 -0.029 0.000 2.601 382 W CB 0.387 29.836 29.460 -0.019 0.000 2.143 382 W HN 0.142 nan 8.180 nan 0.000 0.636 383 M N 1.257 120.866 119.600 0.015 0.000 2.110 383 M HA -0.284 4.196 4.480 -0.001 0.000 0.257 383 M C 1.476 177.768 176.300 -0.013 0.000 1.071 383 M CA 1.891 57.172 55.300 -0.032 0.000 1.096 383 M CB -0.715 31.820 32.600 -0.109 0.000 1.300 383 M HN 0.203 nan 8.290 nan 0.000 0.411 384 N N -0.299 118.401 118.700 0.001 0.000 2.459 384 N HA -0.058 4.681 4.740 -0.001 0.000 0.181 384 N C 1.580 177.023 175.510 -0.112 0.000 1.046 384 N CA 1.562 54.569 53.050 -0.071 0.000 0.904 384 N CB -0.133 38.326 38.487 -0.047 0.000 0.964 384 N HN 0.482 nan 8.380 nan 0.000 0.444 385 S N -1.410 114.361 115.700 0.119 0.000 2.524 385 S HA 0.295 4.764 4.470 -0.001 0.000 0.222 385 S C 1.492 176.140 174.600 0.079 0.000 1.040 385 S CA -0.178 58.116 58.200 0.157 0.000 0.915 385 S CB 0.686 64.082 63.200 0.326 0.000 0.831 385 S HN -0.060 nan 8.310 nan 0.000 0.492 386 K N 1.257 121.714 120.400 0.095 0.000 2.309 386 K HA 0.398 4.717 4.320 -0.001 0.000 0.210 386 K C 2.051 178.644 176.600 -0.011 0.000 1.114 386 K CA 0.986 57.290 56.287 0.029 0.000 0.912 386 K CB -0.928 31.608 32.500 0.061 0.000 1.198 386 K HN 0.219 nan 8.250 nan 0.000 0.471 387 V N 2.599 122.511 119.914 -0.004 0.000 2.295 387 V HA -0.214 3.905 4.120 -0.001 0.000 0.246 387 V C 2.650 178.683 176.094 -0.102 0.000 1.049 387 V CA 2.042 64.302 62.300 -0.067 0.000 1.024 387 V CB -0.586 31.192 31.823 -0.075 0.000 0.648 387 V HN 0.340 nan 8.190 nan 0.000 0.447 388 R N 1.480 121.930 120.500 -0.084 0.000 2.134 388 R HA -0.303 4.037 4.340 -0.001 0.000 0.248 388 R C 2.221 178.477 176.300 -0.072 0.000 1.143 388 R CA 2.477 58.522 56.100 -0.091 0.000 0.957 388 R CB -0.258 29.987 30.300 -0.092 0.000 0.867 388 R HN 0.661 nan 8.270 nan 0.000 0.441 389 K N -0.152 120.209 120.400 -0.065 0.000 2.439 389 K HA -0.037 4.283 4.320 -0.001 0.000 0.197 389 K C 1.485 178.031 176.600 -0.091 0.000 1.041 389 K CA 1.057 57.307 56.287 -0.061 0.000 0.970 389 K CB 0.061 32.523 32.500 -0.065 0.000 0.773 389 K HN 0.163 nan 8.250 nan 0.000 0.479 390 R N 0.742 121.179 120.500 -0.104 0.000 2.280 390 R HA 0.170 4.509 4.340 -0.001 0.000 0.195 390 R C 0.262 176.566 176.300 0.006 0.000 0.935 390 R CA 0.118 56.139 56.100 -0.130 0.000 1.033 390 R CB 0.078 30.300 30.300 -0.130 0.000 0.964 390 R HN 0.189 nan 8.270 nan 0.000 0.489 391 R N 0.610 121.102 120.500 -0.014 0.000 2.459 391 R HA 0.129 4.468 4.340 -0.001 0.000 0.281 391 R C 1.184 177.617 176.300 0.221 0.000 1.050 391 R CA -0.365 55.744 56.100 0.015 0.000 1.055 391 R CB 0.822 31.003 30.300 -0.199 0.000 1.045 391 R HN -0.089 nan 8.270 nan 0.000 0.495 392 I N 1.285 121.957 120.570 0.170 0.000 2.756 392 I HA -0.169 4.000 4.170 -0.001 0.000 0.262 392 I C 1.695 177.789 176.117 -0.039 0.000 1.225 392 I CA 1.667 62.862 61.300 -0.174 0.000 1.472 392 I CB 0.021 37.853 38.000 -0.280 0.000 1.094 392 I HN 0.583 nan 8.210 nan 0.000 0.454 393 T N 0.534 115.093 114.554 0.008 0.000 3.252 393 T HA -0.024 4.325 4.350 -0.001 0.000 0.250 393 T C 1.670 176.374 174.700 0.007 0.000 1.123 393 T CA 0.596 62.695 62.100 -0.003 0.000 1.006 393 T CB -0.347 68.462 68.868 -0.098 0.000 0.992 393 T HN 0.587 nan 8.240 nan 0.000 0.547 394 K N 0.559 120.977 120.400 0.030 0.000 2.366 394 K HA 0.038 4.357 4.320 -0.001 0.000 0.198 394 K C 0.637 177.257 176.600 0.032 0.000 1.044 394 K CA 0.653 56.953 56.287 0.023 0.000 0.973 394 K CB -0.016 32.509 32.500 0.042 0.000 0.767 394 K HN 0.461 nan 8.250 nan 0.000 0.475 395 D N -0.045 120.387 120.400 0.054 0.000 2.560 395 D HA 0.046 4.685 4.640 -0.001 0.000 0.277 395 D C 0.371 176.717 176.300 0.075 0.000 1.194 395 D CA -0.622 53.418 54.000 0.066 0.000 1.092 395 D CB 0.337 41.193 40.800 0.092 0.000 1.169 395 D HN -0.084 nan 8.370 nan 0.000 0.607 396 D N -2.029 118.434 120.400 0.105 0.000 2.197 396 D HA -0.051 4.588 4.640 -0.001 0.000 0.212 396 D C 1.556 177.964 176.300 0.180 0.000 0.963 396 D CA 0.268 54.340 54.000 0.119 0.000 0.864 396 D CB -0.214 40.653 40.800 0.111 0.000 1.009 396 D HN 0.288 nan 8.370 nan 0.000 0.479 397 F N 0.877 120.866 119.950 0.065 0.000 2.216 397 F HA 0.078 4.604 4.527 -0.002 0.000 0.300 397 F C 2.027 177.914 175.800 0.145 0.000 1.085 397 F CA 1.825 59.880 58.000 0.091 0.000 1.326 397 F CB -0.544 38.487 39.000 0.052 0.000 1.027 397 F HN 0.036 nan 8.300 nan 0.000 0.497 398 G N -0.659 108.114 108.800 -0.045 0.000 2.421 398 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.217 398 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.217 398 G C 1.435 176.389 174.900 0.089 0.000 1.143 398 G CA 0.824 45.869 45.100 -0.092 0.000 0.784 398 G HN 0.411 nan 8.290 nan 0.000 0.541 399 E N 0.887 121.142 120.200 0.092 0.000 2.106 399 E HA -0.060 4.289 4.350 -0.001 0.000 0.192 399 E C 2.215 178.904 176.600 0.149 0.000 0.984 399 E CA 1.331 57.812 56.400 0.135 0.000 0.806 399 E CB -0.229 29.527 29.700 0.092 0.000 0.750 399 E HN 0.453 nan 8.360 nan 0.000 0.458 400 K N -1.007 119.452 120.400 0.098 0.000 2.007 400 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 400 K C 2.080 178.703 176.600 0.039 0.000 1.047 400 K CA 1.137 57.469 56.287 0.075 0.000 0.937 400 K CB -0.561 32.005 32.500 0.110 0.000 0.718 400 K HN 0.250 nan 8.250 nan 0.000 0.438 401 W N 0.882 122.016 121.300 -0.275 0.000 2.317 401 W HA -0.297 4.362 4.660 -0.001 0.000 0.318 401 W C 1.806 178.255 176.519 -0.117 0.000 1.227 401 W CA 2.069 59.225 57.345 -0.314 0.000 1.269 401 W CB -0.617 28.474 29.460 -0.615 0.000 1.155 401 W HN 0.158 nan 8.180 nan 0.000 0.484 402 F N 1.424 121.466 119.950 0.152 0.000 2.216 402 F HA -0.165 4.361 4.527 -0.001 0.000 0.300 402 F C 2.346 178.075 175.800 -0.119 0.000 1.085 402 F CA 2.071 60.090 58.000 0.031 0.000 1.326 402 F CB -0.573 38.538 39.000 0.185 0.000 1.027 402 F HN -0.214 nan 8.300 nan 0.000 0.497 403 R N 0.949 121.409 120.500 -0.067 0.000 2.148 403 R HA -0.035 4.304 4.340 -0.001 0.000 0.223 403 R C 1.981 178.140 176.300 -0.235 0.000 1.088 403 R CA 1.297 57.313 56.100 -0.140 0.000 0.985 403 R CB -0.383 29.913 30.300 -0.007 0.000 0.880 403 R HN 0.253 nan 8.270 nan 0.000 0.451 404 K N -0.777 119.456 120.400 -0.278 0.000 2.062 404 K HA -0.018 4.301 4.320 -0.001 0.000 0.205 404 K C 1.887 178.253 176.600 -0.390 0.000 1.051 404 K CA 1.383 57.494 56.287 -0.294 0.000 0.941 404 K CB -0.076 32.237 32.500 -0.312 0.000 0.719 404 K HN -0.033 nan 8.250 nan 0.000 0.440 405 V N 2.036 121.599 119.914 -0.585 0.000 2.295 405 V HA -0.236 3.883 4.120 -0.001 0.000 0.246 405 V C 2.222 178.025 176.094 -0.484 0.000 1.049 405 V CA 1.598 63.537 62.300 -0.602 0.000 1.024 405 V CB -0.360 30.984 31.823 -0.799 0.000 0.648 405 V HN 0.281 nan 8.190 nan 0.000 0.447 406 I N -0.184 120.047 120.570 -0.564 0.000 2.315 406 I HA -0.218 3.951 4.170 -0.001 0.000 0.248 406 I C 2.509 178.492 176.117 -0.224 0.000 1.117 406 I CA 1.617 62.660 61.300 -0.428 0.000 1.404 406 I CB -0.426 37.275 38.000 -0.499 0.000 1.071 406 I HN 0.353 nan 8.210 nan 0.000 0.419 407 T N 0.786 115.225 114.554 -0.192 0.000 2.708 407 T HA -0.140 4.209 4.350 -0.001 0.000 0.266 407 T C 1.961 176.643 174.700 -0.029 0.000 1.037 407 T CA 1.442 63.505 62.100 -0.062 0.000 1.146 407 T CB -0.284 68.540 68.868 -0.073 0.000 0.865 407 T HN 0.468 nan 8.240 nan 0.000 0.435 408 A N 0.345 123.094 122.820 -0.119 0.000 2.178 408 A HA 0.049 4.368 4.320 -0.001 0.000 0.218 408 A C 1.768 179.278 177.584 -0.123 0.000 1.157 408 A CA 1.097 53.073 52.037 -0.101 0.000 0.689 408 A CB -0.376 18.511 19.000 -0.187 0.000 0.787 408 A HN 0.380 nan 8.150 nan 0.000 0.465 409 L N -2.021 119.089 121.223 -0.187 0.000 2.731 409 L HA 0.194 4.534 4.340 -0.001 0.000 0.240 409 L C 0.881 177.692 176.870 -0.099 0.000 1.120 409 L CA 0.307 54.934 54.840 -0.355 0.000 0.913 409 L CB -0.201 41.737 42.059 -0.202 0.000 1.213 409 L HN 0.539 nan 8.230 nan 0.000 0.515 410 H N 0.278 119.331 119.070 -0.029 0.000 2.820 410 H HA 0.158 4.714 4.556 -0.001 0.000 0.278 410 H C -0.266 175.247 175.328 0.309 0.000 1.142 410 H CA -0.366 55.736 56.048 0.089 0.000 1.346 410 H CB 0.441 30.221 29.762 0.030 0.000 1.438 410 H HN 0.122 nan 8.280 nan 0.000 0.473 411 H N 5.792 124.892 119.070 0.050 0.000 2.533 411 H HA 0.192 4.747 4.556 -0.001 0.000 0.281 411 H C 0.092 175.374 175.328 -0.077 0.000 1.238 411 H CA -0.275 55.779 56.048 0.010 0.000 1.024 411 H CB -0.138 29.723 29.762 0.165 0.000 1.604 411 H HN 0.668 nan 8.280 nan 0.000 0.531 412 R N -1.521 118.853 120.500 -0.209 0.000 2.741 412 R HA 0.487 4.826 4.340 -0.001 0.000 0.274 412 R C -1.422 174.714 176.300 -0.274 0.000 1.029 412 R CA -1.158 54.829 56.100 -0.187 0.000 0.880 412 R CB 1.178 31.411 30.300 -0.113 0.000 1.264 412 R HN -0.222 nan 8.270 nan 0.000 0.465 413 K N 1.278 121.606 120.400 -0.121 0.000 2.118 413 K HA 0.361 4.680 4.320 -0.001 0.000 0.254 413 K C -0.173 176.425 176.600 -0.003 0.000 0.961 413 K CA -1.115 55.138 56.287 -0.057 0.000 0.876 413 K CB 1.262 33.745 32.500 -0.028 0.000 1.077 413 K HN 0.631 nan 8.250 nan 0.000 0.440 414 R N 0.220 120.751 120.500 0.051 0.000 2.829 414 R HA -0.017 4.322 4.340 -0.001 0.000 0.267 414 R C -0.497 175.821 176.300 0.030 0.000 0.985 414 R CA 1.091 57.235 56.100 0.073 0.000 1.128 414 R CB 0.260 30.596 30.300 0.060 0.000 1.010 414 R HN 0.629 nan 8.270 nan 0.000 0.449 415 T N 1.492 116.059 114.554 0.021 0.000 2.816 415 T HA 0.182 4.531 4.350 -0.001 0.000 0.299 415 T C 0.177 174.869 174.700 -0.014 0.000 1.230 415 T CA -0.963 61.129 62.100 -0.014 0.000 1.007 415 T CB 1.560 70.399 68.868 -0.048 0.000 1.289 415 T HN 0.466 nan 8.240 nan 0.000 0.508 416 K N 0.820 121.211 120.400 -0.015 0.000 2.097 416 K HA 0.021 4.341 4.320 -0.001 0.000 0.206 416 K C 2.082 178.749 176.600 0.111 0.000 1.049 416 K CA 1.145 57.470 56.287 0.063 0.000 0.933 416 K CB -0.379 32.191 32.500 0.116 0.000 0.717 416 K HN 0.483 nan 8.250 nan 0.000 0.442 417 I N 1.725 122.210 120.570 -0.142 0.000 2.194 417 I HA -0.294 3.875 4.170 -0.001 0.000 0.246 417 I C 1.365 177.410 176.117 -0.121 0.000 1.093 417 I CA 1.488 62.527 61.300 -0.436 0.000 1.355 417 I CB -0.983 36.540 38.000 -0.795 0.000 1.046 417 I HN 0.133 nan 8.210 nan 0.000 0.413 418 D N 0.747 121.127 120.400 -0.033 0.000 2.310 418 D HA -0.137 4.502 4.640 -0.001 0.000 0.212 418 D C 1.699 178.014 176.300 0.024 0.000 0.965 418 D CA 0.880 54.894 54.000 0.024 0.000 0.879 418 D CB -0.143 40.680 40.800 0.039 0.000 0.921 418 D HN 0.408 nan 8.370 nan 0.000 0.510 419 D N -0.616 119.804 120.400 0.034 0.000 2.201 419 D HA -0.064 4.575 4.640 -0.001 0.000 0.209 419 D C 1.886 178.184 176.300 -0.004 0.000 0.961 419 D CA 0.397 54.388 54.000 -0.014 0.000 0.861 419 D CB -0.226 40.529 40.800 -0.075 0.000 0.997 419 D HN 0.268 nan 8.370 nan 0.000 0.486 420 Y N 1.706 122.009 120.300 0.006 0.000 2.224 420 Y HA -0.162 4.387 4.550 -0.002 0.000 0.289 420 Y C 2.500 178.458 175.900 0.096 0.000 1.146 420 Y CA 1.384 59.534 58.100 0.083 0.000 1.182 420 Y CB -0.066 38.511 38.460 0.195 0.000 0.983 420 Y HN 0.025 nan 8.280 nan 0.000 0.524 421 E N 0.118 120.436 120.200 0.197 0.000 2.046 421 E HA -0.193 4.156 4.350 -0.001 0.000 0.190 421 E C 1.534 177.983 176.600 -0.252 0.000 0.982 421 E CA 1.423 57.816 56.400 -0.012 0.000 0.800 421 E CB -0.059 29.618 29.700 -0.038 0.000 0.756 421 E HN 0.298 nan 8.360 nan 0.000 0.449 422 D N 0.426 120.747 120.400 -0.133 0.000 2.182 422 D HA -0.166 4.473 4.640 -0.001 0.000 0.201 422 D C 1.915 178.284 176.300 0.115 0.000 0.986 422 D CA 0.914 54.899 54.000 -0.024 0.000 0.847 422 D CB -0.103 40.719 40.800 0.036 0.000 0.942 422 D HN 0.349 nan 8.370 nan 0.000 0.467 423 Q N -0.797 119.059 119.800 0.093 0.000 2.046 423 Q HA -0.178 4.161 4.340 -0.001 0.000 0.200 423 Q C 2.087 178.239 176.000 0.254 0.000 0.975 423 Q CA 1.034 56.917 55.803 0.134 0.000 0.836 423 Q CB -0.256 28.517 28.738 0.059 0.000 0.896 423 Q HN 0.433 nan 8.270 nan 0.000 0.428 424 Y N 0.349 120.722 120.300 0.121 0.000 2.165 424 Y HA -0.256 4.293 4.550 -0.002 0.000 0.286 424 Y C 1.709 177.792 175.900 0.305 0.000 1.155 424 Y CA 1.612 59.815 58.100 0.171 0.000 1.164 424 Y CB -0.345 38.198 38.460 0.139 0.000 0.978 424 Y HN 0.077 nan 8.280 nan 0.000 0.513 425 F N -1.591 118.438 119.950 0.132 0.000 2.234 425 F HA -0.229 4.297 4.527 -0.002 0.000 0.299 425 F C 2.181 177.956 175.800 -0.042 0.000 1.087 425 F CA 0.576 58.571 58.000 -0.009 0.000 1.340 425 F CB -0.460 38.614 39.000 0.123 0.000 1.031 425 F HN 0.191 nan 8.300 nan 0.000 0.500 426 F N 1.699 121.729 119.950 0.133 0.000 2.075 426 F HA -0.255 4.271 4.527 -0.001 0.000 0.297 426 F C 2.430 178.200 175.800 -0.050 0.000 1.113 426 F CA 1.782 59.805 58.000 0.038 0.000 1.218 426 F CB -0.616 38.409 39.000 0.042 0.000 0.984 426 F HN -0.095 nan 8.300 nan 0.000 0.472 427 Q N -0.484 119.363 119.800 0.079 0.000 2.291 427 Q HA -0.155 4.184 4.340 -0.001 0.000 0.206 427 Q C 2.078 177.952 176.000 -0.209 0.000 0.976 427 Q CA 0.854 56.626 55.803 -0.051 0.000 0.875 427 Q CB -0.118 28.634 28.738 0.023 0.000 0.927 427 Q HN 0.264 nan 8.270 nan 0.000 0.450 428 R N 0.525 120.856 120.500 -0.282 0.000 2.119 428 R HA -0.029 4.310 4.340 -0.001 0.000 0.222 428 R C 1.183 177.291 176.300 -0.319 0.000 1.088 428 R CA 0.841 56.743 56.100 -0.329 0.000 0.984 428 R CB -0.083 29.979 30.300 -0.398 0.000 0.884 428 R HN 0.336 nan 8.270 nan 0.000 0.447 429 D N 0.700 120.881 120.400 -0.365 0.000 2.277 429 D HA -0.075 4.564 4.640 -0.001 0.000 0.208 429 D C 1.362 177.335 176.300 -0.545 0.000 0.962 429 D CA 0.740 54.450 54.000 -0.483 0.000 0.865 429 D CB 0.305 40.759 40.800 -0.578 0.000 0.939 429 D HN 0.406 nan 8.370 nan 0.000 0.510 430 E N 0.237 120.160 120.200 -0.462 0.000 2.122 430 E HA -0.001 4.348 4.350 -0.001 0.000 0.190 430 E C 2.000 178.479 176.600 -0.202 0.000 0.977 430 E CA 0.376 56.571 56.400 -0.343 0.000 0.820 430 E CB 0.206 29.740 29.700 -0.276 0.000 0.770 430 E HN 0.010 nan 8.360 nan 0.000 0.462 431 S N 1.199 116.778 115.700 -0.203 0.000 2.428 431 S HA -0.139 4.330 4.470 -0.001 0.000 0.230 431 S C 1.816 176.304 174.600 -0.187 0.000 1.014 431 S CA 0.615 58.718 58.200 -0.162 0.000 0.957 431 S CB -0.060 63.042 63.200 -0.164 0.000 0.784 431 S HN 0.268 nan 8.310 nan 0.000 0.499 432 E N 1.262 121.322 120.200 -0.232 0.000 2.086 432 E HA -0.061 4.289 4.350 -0.001 0.000 0.200 432 E C 1.020 177.517 176.600 -0.172 0.000 1.012 432 E CA 0.867 57.089 56.400 -0.296 0.000 0.812 432 E CB -0.254 29.312 29.700 -0.224 0.000 0.743 432 E HN 0.478 nan 8.360 nan 0.000 0.453 433 G N -0.257 108.543 108.800 -0.001 0.000 2.795 433 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.664 433 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.664 433 G C -0.284 174.676 174.900 0.099 0.000 1.381 433 G CA -0.298 44.833 45.100 0.052 0.000 0.853 433 G HN 0.290 nan 8.290 nan 0.000 0.545 434 I N 3.148 123.622 120.570 -0.159 0.000 2.556 434 I HA 0.194 4.363 4.170 -0.001 0.000 0.284 434 I C -0.617 175.500 176.117 0.000 0.000 1.114 434 I CA -1.223 59.882 61.300 -0.325 0.000 1.418 434 I CB 0.669 38.360 38.000 -0.514 0.000 1.394 434 I HN 0.473 nan 8.210 nan 0.000 0.552 435 P HA 0.032 nan 4.420 nan 0.000 0.274 435 P C -0.550 176.670 177.300 -0.134 0.000 1.260 435 P CA -0.130 62.958 63.100 -0.021 0.000 0.793 435 P CB 0.568 32.277 31.700 0.016 0.000 1.048 436 D N -2.157 118.102 120.400 -0.234 0.000 2.463 436 D HA 0.097 4.736 4.640 -0.001 0.000 0.224 436 D C -0.065 176.108 176.300 -0.212 0.000 1.174 436 D CA -0.368 53.505 54.000 -0.211 0.000 0.829 436 D CB -0.417 40.243 40.800 -0.232 0.000 0.993 436 D HN 0.314 nan 8.370 nan 0.000 0.497 437 S N -1.755 113.842 115.700 -0.171 0.000 2.588 437 S HA 0.399 4.868 4.470 -0.001 0.000 0.275 437 S C 0.779 175.325 174.600 -0.090 0.000 1.130 437 S CA -0.632 57.484 58.200 -0.141 0.000 0.855 437 S CB 1.708 64.821 63.200 -0.145 0.000 1.116 437 S HN -0.194 nan 8.310 nan 0.000 0.472 438 V N 2.443 122.314 119.914 -0.071 0.000 2.261 438 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 438 V C 3.024 179.103 176.094 -0.025 0.000 1.047 438 V CA 2.324 64.600 62.300 -0.041 0.000 1.015 438 V CB -1.140 30.663 31.823 -0.033 0.000 0.642 438 V HN 0.986 nan 8.190 nan 0.000 0.446 439 Q N -0.087 119.693 119.800 -0.033 0.000 2.181 439 Q HA -0.276 4.063 4.340 -0.001 0.000 0.205 439 Q C 1.470 177.466 176.000 -0.007 0.000 0.980 439 Q CA 2.071 57.860 55.803 -0.024 0.000 0.862 439 Q CB -0.738 27.977 28.738 -0.039 0.000 0.905 439 Q HN 0.553 nan 8.270 nan 0.000 0.429 440 D N 0.738 121.130 120.400 -0.012 0.000 2.277 440 D HA 0.074 4.713 4.640 -0.001 0.000 0.208 440 D C 1.570 177.942 176.300 0.120 0.000 0.962 440 D CA 0.472 54.490 54.000 0.031 0.000 0.865 440 D CB 0.116 40.907 40.800 -0.015 0.000 0.939 440 D HN 0.226 nan 8.370 nan 0.000 0.510 441 L N -0.206 121.063 121.223 0.076 0.000 2.607 441 L HA 0.105 4.444 4.340 -0.001 0.000 0.228 441 L C 0.310 177.246 176.870 0.110 0.000 1.123 441 L CA -0.036 54.863 54.840 0.099 0.000 0.890 441 L CB 0.332 42.400 42.059 0.016 0.000 1.103 441 L HN -0.295 nan 8.230 nan 0.000 0.468 442 K N 0.805 121.256 120.400 0.084 0.000 2.276 442 K HA 0.175 4.494 4.320 -0.001 0.000 0.285 442 K C 0.078 176.725 176.600 0.078 0.000 1.062 442 K CA -0.008 56.316 56.287 0.063 0.000 0.918 442 K CB 0.283 32.801 32.500 0.029 0.000 1.055 442 K HN -0.028 nan 8.250 nan 0.000 0.477 443 N N 1.557 120.303 118.700 0.076 0.000 2.727 443 N HA -0.268 4.471 4.740 -0.001 0.000 0.249 443 N C -0.862 174.700 175.510 0.087 0.000 1.048 443 N CA 0.646 53.733 53.050 0.062 0.000 0.714 443 N CB -1.192 37.312 38.487 0.029 0.000 0.959 443 N HN 0.613 nan 8.380 nan 0.000 0.544 444 H N 0.640 119.732 119.070 0.038 0.000 2.562 444 H HA 0.175 4.730 4.556 -0.001 0.000 0.352 444 H C -1.412 173.914 175.328 -0.003 0.000 1.125 444 H CA -1.548 54.537 56.048 0.062 0.000 1.379 444 H CB 1.238 31.088 29.762 0.147 0.000 1.464 444 H HN 0.008 nan 8.280 nan 0.000 0.563 445 P HA -0.094 nan 4.420 nan 0.000 0.225 445 P C 0.124 177.204 177.300 -0.366 0.000 1.156 445 P CA 1.279 64.220 63.100 -0.265 0.000 0.787 445 P CB 0.285 31.698 31.700 -0.480 0.000 0.802 446 Y N -2.775 117.678 120.300 0.256 0.000 2.432 446 Y HA 0.300 4.849 4.550 -0.001 0.000 0.252 446 Y C 0.708 176.305 175.900 -0.505 0.000 1.097 446 Y CA -0.427 57.541 58.100 -0.220 0.000 1.250 446 Y CB 0.328 38.503 38.460 -0.476 0.000 1.245 446 Y HN -0.180 nan 8.280 nan 0.000 0.522 447 Y N -0.710 119.634 120.300 0.073 0.000 2.545 447 Y HA 0.674 5.223 4.550 -0.001 0.000 0.348 447 Y C -0.485 175.403 175.900 -0.021 0.000 1.002 447 Y CA -1.757 56.292 58.100 -0.085 0.000 1.039 447 Y CB 2.056 40.328 38.460 -0.314 0.000 1.271 447 Y HN -0.453 nan 8.280 nan 0.000 0.467 448 V N 2.203 122.235 119.914 0.196 0.000 3.007 448 V HA 0.455 4.574 4.120 -0.001 0.000 0.311 448 V C -0.738 175.440 176.094 0.141 0.000 1.120 448 V CA -1.172 61.212 62.300 0.140 0.000 0.980 448 V CB 2.276 34.168 31.823 0.114 0.000 1.033 448 V HN 0.588 nan 8.190 nan 0.000 0.429 449 L N 1.463 122.747 121.223 0.101 0.000 2.334 449 L HA 0.414 4.753 4.340 -0.001 0.000 0.277 449 L C 1.718 178.672 176.870 0.141 0.000 1.075 449 L CA -0.129 54.765 54.840 0.089 0.000 0.804 449 L CB 1.328 43.414 42.059 0.045 0.000 1.174 449 L HN 0.931 nan 8.230 nan 0.000 0.438 450 E N 1.529 121.850 120.200 0.202 0.000 2.147 450 E HA -0.313 4.036 4.350 -0.001 0.000 0.199 450 E C 1.460 178.117 176.600 0.096 0.000 1.005 450 E CA 2.105 58.641 56.400 0.228 0.000 0.810 450 E CB 0.226 30.089 29.700 0.272 0.000 0.736 450 E HN 0.722 nan 8.360 nan 0.000 0.460 451 Q N 0.164 120.006 119.800 0.069 0.000 2.224 451 Q HA -0.112 4.227 4.340 -0.001 0.000 0.203 451 Q C 1.350 177.365 176.000 0.024 0.000 0.970 451 Q CA 1.449 57.274 55.803 0.038 0.000 0.865 451 Q CB 0.199 28.954 28.738 0.029 0.000 0.922 451 Q HN 0.307 nan 8.270 nan 0.000 0.445 452 D N 0.110 120.529 120.400 0.032 0.000 2.340 452 D HA 0.047 4.686 4.640 -0.001 0.000 0.220 452 D C 0.051 176.355 176.300 0.008 0.000 1.039 452 D CA 0.215 54.227 54.000 0.020 0.000 0.866 452 D CB 0.317 41.135 40.800 0.031 0.000 0.913 452 D HN 0.288 nan 8.370 nan 0.000 0.523 453 I N 2.266 122.836 120.570 0.001 0.000 2.505 453 I HA -0.063 4.106 4.170 -0.001 0.000 0.287 453 I C 0.997 177.093 176.117 -0.036 0.000 1.104 453 I CA -0.093 61.187 61.300 -0.033 0.000 1.387 453 I CB 0.452 38.403 38.000 -0.082 0.000 1.404 453 I HN -0.395 nan 8.210 nan 0.000 0.528 454 K N 5.281 125.659 120.400 -0.037 0.000 2.397 454 K HA -0.046 4.274 4.320 -0.001 0.000 0.265 454 K C 0.835 177.408 176.600 -0.045 0.000 0.982 454 K CA 0.185 56.449 56.287 -0.039 0.000 0.931 454 K CB 0.423 32.898 32.500 -0.043 0.000 0.943 454 K HN 0.564 nan 8.250 nan 0.000 0.501 455 Q N 0.338 120.112 119.800 -0.043 0.000 2.364 455 Q HA -0.100 4.239 4.340 -0.001 0.000 0.207 455 Q C 0.763 176.734 176.000 -0.049 0.000 0.970 455 Q CA 1.398 57.175 55.803 -0.044 0.000 0.888 455 Q CB 0.200 28.913 28.738 -0.042 0.000 0.951 455 Q HN 0.724 nan 8.270 nan 0.000 0.469 456 T N -2.728 111.794 114.554 -0.054 0.000 3.206 456 T HA 0.223 4.573 4.350 -0.001 0.000 0.253 456 T C 0.125 174.796 174.700 -0.049 0.000 1.042 456 T CA -0.314 61.751 62.100 -0.057 0.000 0.931 456 T CB 0.273 69.096 68.868 -0.076 0.000 1.029 456 T HN 0.088 nan 8.240 nan 0.000 0.564 457 Q N 0.762 120.534 119.800 -0.047 0.000 2.484 457 Q HA 0.825 5.164 4.340 -0.001 0.000 0.285 457 Q C -0.910 175.057 176.000 -0.055 0.000 1.097 457 Q CA -1.305 54.471 55.803 -0.045 0.000 0.802 457 Q CB 2.835 31.540 28.738 -0.054 0.000 1.444 457 Q HN 0.600 nan 8.270 nan 0.000 0.429 458 I N -3.530 117.005 120.570 -0.058 0.000 2.984 458 I HA 0.506 4.675 4.170 -0.001 0.000 0.303 458 I C -0.882 175.175 176.117 -0.099 0.000 1.381 458 I CA -1.430 59.824 61.300 -0.077 0.000 0.988 458 I CB 1.520 39.496 38.000 -0.041 0.000 1.307 458 I HN 0.281 nan 8.210 nan 0.000 0.460 459 V N 2.929 122.757 119.914 -0.143 0.000 2.572 459 V HA 0.190 4.310 4.120 -0.001 0.000 0.291 459 V C 0.649 176.715 176.094 -0.047 0.000 1.039 459 V CA -0.370 61.840 62.300 -0.151 0.000 1.055 459 V CB 0.359 32.064 31.823 -0.198 0.000 0.969 459 V HN 0.662 nan 8.190 nan 0.000 0.482 460 K N 6.243 126.634 120.400 -0.015 0.000 2.414 460 K HA 0.194 4.513 4.320 -0.001 0.000 0.272 460 K C -2.177 174.441 176.600 0.029 0.000 0.993 460 K CA -1.075 55.224 56.287 0.020 0.000 0.964 460 K CB 0.227 32.748 32.500 0.034 0.000 0.925 460 K HN 0.512 nan 8.250 nan 0.000 0.487 461 P HA -0.039 nan 4.420 nan 0.000 0.268 461 P C 0.378 177.704 177.300 0.044 0.000 1.204 461 P CA 0.340 63.463 63.100 0.037 0.000 0.768 461 P CB 0.744 32.465 31.700 0.036 0.000 0.842 462 G N 1.390 110.218 108.800 0.047 0.000 2.143 462 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.249 462 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.249 462 G C -0.089 174.846 174.900 0.059 0.000 0.981 462 G CA -0.076 45.053 45.100 0.049 0.000 0.665 462 G HN 0.723 nan 8.290 nan 0.000 0.528 463 C N 0.415 119.757 119.300 0.071 0.000 2.563 463 C HA 0.867 5.327 4.460 -0.001 0.000 0.314 463 C C 0.500 175.574 174.990 0.140 0.000 1.199 463 C CA -0.440 58.635 59.018 0.096 0.000 1.564 463 C CB 1.676 29.474 27.740 0.096 0.000 2.173 463 C HN 0.829 nan 8.230 nan 0.000 0.485 464 K N 0.744 121.235 120.400 0.152 0.000 1.850 464 K HA 0.749 5.069 4.320 -0.001 0.000 0.251 464 K C -0.966 175.690 176.600 0.093 0.000 0.971 464 K CA -0.688 55.709 56.287 0.183 0.000 0.853 464 K CB 0.315 32.865 32.500 0.084 0.000 1.870 464 K HN 0.444 nan 8.250 nan 0.000 0.704 465 E N -0.036 120.020 120.200 -0.239 0.000 2.404 465 E HA 0.032 4.381 4.350 -0.001 0.000 0.261 465 E C 0.098 176.465 176.600 -0.388 0.000 1.074 465 E CA -0.190 55.799 56.400 -0.685 0.000 0.917 465 E CB 0.887 30.091 29.700 -0.826 0.000 0.965 465 E HN 0.614 nan 8.360 nan 0.000 0.433 466 C N 1.607 120.669 119.300 -0.397 0.000 2.674 466 C HA 0.515 4.974 4.460 -0.001 0.000 0.276 466 C C 0.861 175.669 174.990 -0.303 0.000 1.300 466 C CA 0.935 59.830 59.018 -0.205 0.000 1.732 466 C CB -1.187 26.530 27.740 -0.039 0.000 2.076 466 C HN 0.802 nan 8.230 nan 0.000 0.548 467 G N -1.433 107.038 108.800 -0.549 0.000 2.321 467 G HA2 0.455 4.414 3.960 -0.001 0.000 0.296 467 G HA3 0.455 4.414 3.960 -0.001 0.000 0.296 467 G C -2.150 172.243 174.900 -0.844 0.000 1.287 467 G CA -0.417 44.355 45.100 -0.546 0.000 0.846 467 G HN 0.160 nan 8.290 nan 0.000 0.508 468 Y N -1.155 119.055 120.300 -0.149 0.000 2.633 468 Y HA 0.847 5.396 4.550 -0.001 0.000 0.339 468 Y C -0.201 175.630 175.900 -0.116 0.000 1.045 468 Y CA -1.322 56.702 58.100 -0.127 0.000 1.098 468 Y CB 2.405 40.810 38.460 -0.093 0.000 1.296 468 Y HN 0.513 nan 8.280 nan 0.000 0.494 469 L N 2.437 123.700 121.223 0.066 0.000 2.482 469 L HA 0.448 4.787 4.340 -0.001 0.000 0.269 469 L C -1.395 175.486 176.870 0.018 0.000 0.967 469 L CA -0.596 54.242 54.840 -0.004 0.000 0.851 469 L CB 1.736 43.761 42.059 -0.056 0.000 1.242 469 L HN 0.777 nan 8.230 nan 0.000 0.404 470 K N 4.396 124.806 120.400 0.017 0.000 2.253 470 K HA 0.435 4.754 4.320 -0.001 0.000 0.277 470 K C -0.856 175.765 176.600 0.036 0.000 1.053 470 K CA -0.561 55.754 56.287 0.047 0.000 0.892 470 K CB 1.265 33.821 32.500 0.092 0.000 1.102 470 K HN 0.516 nan 8.250 nan 0.000 0.469 471 V N 5.909 125.842 119.914 0.033 0.000 2.397 471 V HA 0.021 4.141 4.120 -0.001 0.000 0.262 471 V C 0.578 176.738 176.094 0.110 0.000 1.047 471 V CA -0.294 62.019 62.300 0.022 0.000 1.003 471 V CB -0.465 31.365 31.823 0.013 0.000 1.037 471 V HN 0.809 nan 8.190 nan 0.000 0.480 472 H N 2.939 121.994 119.070 -0.025 0.000 2.895 472 H HA 0.437 4.993 4.556 -0.001 0.000 0.371 472 H C 0.965 176.280 175.328 -0.022 0.000 1.219 472 H CA 0.630 56.663 56.048 -0.025 0.000 1.431 472 H CB 0.725 30.471 29.762 -0.028 0.000 1.414 472 H HN 1.002 nan 8.280 nan 0.000 0.617 473 G N 0.565 109.402 108.800 0.062 0.000 2.440 473 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.684 473 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.684 473 G C 0.176 175.070 174.900 -0.010 0.000 1.309 473 G CA -0.069 45.041 45.100 0.016 0.000 0.931 473 G HN 0.577 nan 8.290 nan 0.000 0.612 474 K N -0.309 120.082 120.400 -0.015 0.000 2.009 474 K HA -0.033 4.286 4.320 -0.001 0.000 0.210 474 K C 2.178 178.771 176.600 -0.011 0.000 1.049 474 K CA 2.924 59.200 56.287 -0.019 0.000 0.929 474 K CB -0.513 31.978 32.500 -0.016 0.000 0.714 474 K HN 1.568 nan 8.250 nan 0.000 0.440 475 V N -0.524 119.388 119.914 -0.005 0.000 3.067 475 V HA 0.468 4.587 4.120 -0.001 0.000 0.388 475 V C 0.430 176.527 176.094 0.005 0.000 1.330 475 V CA -0.354 61.945 62.300 -0.001 0.000 1.501 475 V CB -0.343 31.479 31.823 -0.001 0.000 1.382 475 V HN 0.193 nan 8.190 nan 0.000 0.532 476 G N 1.219 110.024 108.800 0.009 0.000 2.339 476 G HA2 0.508 4.467 3.960 -0.001 0.000 0.287 476 G HA3 0.508 4.467 3.960 -0.001 0.000 0.287 476 G C -0.294 174.617 174.900 0.019 0.000 1.163 476 G CA -0.651 44.463 45.100 0.024 0.000 0.872 476 G HN 0.572 nan 8.290 nan 0.000 0.464 477 K N 1.070 121.482 120.400 0.020 0.000 2.166 477 K HA 0.529 4.848 4.320 -0.001 0.000 0.245 477 K C -0.579 176.036 176.600 0.024 0.000 0.967 477 K CA -0.796 55.502 56.287 0.017 0.000 0.863 477 K CB 2.636 35.145 32.500 0.015 0.000 1.107 477 K HN 0.243 nan 8.250 nan 0.000 0.436 478 V N 3.624 123.553 119.914 0.024 0.000 2.407 478 V HA 0.284 4.403 4.120 -0.001 0.000 0.278 478 V C -0.245 175.885 176.094 0.060 0.000 1.037 478 V CA -0.670 61.654 62.300 0.039 0.000 0.900 478 V CB 0.676 32.510 31.823 0.018 0.000 0.983 478 V HN 0.502 nan 8.190 nan 0.000 0.459 479 L N 4.938 126.199 121.223 0.064 0.000 2.334 479 L HA 0.579 4.918 4.340 -0.001 0.000 0.276 479 L C 0.082 176.975 176.870 0.038 0.000 1.014 479 L CA -0.821 54.048 54.840 0.048 0.000 0.815 479 L CB 1.750 43.819 42.059 0.016 0.000 1.268 479 L HN 0.512 nan 8.230 nan 0.000 0.428 480 K N 1.790 122.186 120.400 -0.007 0.000 2.205 480 K HA 0.510 4.829 4.320 -0.001 0.000 0.279 480 K C -0.953 175.478 176.600 -0.282 0.000 1.027 480 K CA -0.510 55.648 56.287 -0.215 0.000 0.932 480 K CB 1.933 34.286 32.500 -0.245 0.000 1.032 480 K HN 0.251 nan 8.250 nan 0.000 0.466 481 V N 4.129 123.768 119.914 -0.458 0.000 2.495 481 V HA 0.325 4.444 4.120 -0.001 0.000 0.298 481 V C -1.032 174.840 176.094 -0.370 0.000 1.031 481 V CA -0.871 61.248 62.300 -0.302 0.000 0.871 481 V CB 0.700 32.343 31.823 -0.301 0.000 0.988 481 V HN 0.589 nan 8.190 nan 0.000 0.432 482 Y N 1.811 122.094 120.300 -0.028 0.000 2.487 482 Y HA 0.737 5.286 4.550 -0.001 0.000 0.337 482 Y C 0.597 176.578 175.900 0.136 0.000 1.076 482 Y CA -0.734 57.379 58.100 0.023 0.000 1.115 482 Y CB 1.698 40.165 38.460 0.010 0.000 1.235 482 Y HN 0.704 nan 8.280 nan 0.000 0.468 483 A N 2.152 125.158 122.820 0.311 0.000 2.363 483 A HA 0.264 4.583 4.320 -0.001 0.000 0.270 483 A C 0.815 178.480 177.584 0.136 0.000 1.121 483 A CA -0.602 51.562 52.037 0.211 0.000 0.800 483 A CB 0.423 19.513 19.000 0.150 0.000 1.052 483 A HN 0.971 nan 8.150 nan 0.000 0.493 484 K N 1.475 121.913 120.400 0.063 0.000 2.209 484 K HA -0.139 4.180 4.320 -0.001 0.000 0.204 484 K C 1.898 178.513 176.600 0.025 0.000 1.048 484 K CA 1.324 57.631 56.287 0.034 0.000 0.940 484 K CB -0.022 32.474 32.500 -0.007 0.000 0.729 484 K HN 0.766 nan 8.250 nan 0.000 0.451 485 R N 1.526 122.047 120.500 0.035 0.000 2.293 485 R HA -0.142 4.198 4.340 -0.001 0.000 0.219 485 R C -0.011 176.317 176.300 0.046 0.000 1.091 485 R CA 1.435 57.559 56.100 0.040 0.000 1.004 485 R CB 0.066 30.401 30.300 0.058 0.000 0.865 485 R HN 0.107 nan 8.270 nan 0.000 0.469 486 D N 0.036 120.471 120.400 0.058 0.000 2.440 486 D HA 0.171 4.810 4.640 -0.001 0.000 0.216 486 D C -0.204 176.105 176.300 0.015 0.000 1.150 486 D CA -0.052 53.982 54.000 0.057 0.000 0.832 486 D CB 0.522 41.384 40.800 0.103 0.000 0.992 486 D HN 0.078 nan 8.370 nan 0.000 0.502 487 I N 1.419 121.988 120.570 -0.002 0.000 2.377 487 I HA 0.487 4.656 4.170 -0.001 0.000 0.293 487 I C 0.259 176.368 176.117 -0.013 0.000 0.987 487 I CA -1.210 60.065 61.300 -0.041 0.000 1.185 487 I CB 1.279 39.248 38.000 -0.052 0.000 1.341 487 I HN -0.211 nan 8.210 nan 0.000 0.455 488 A N 5.833 128.649 122.820 -0.007 0.000 2.317 488 A HA 0.523 4.843 4.320 -0.001 0.000 0.327 488 A C -0.464 177.139 177.584 0.032 0.000 1.178 488 A CA -0.681 51.375 52.037 0.032 0.000 0.817 488 A CB 0.693 19.731 19.000 0.063 0.000 1.189 488 A HN 0.653 nan 8.150 nan 0.000 0.489 489 D N 2.146 122.576 120.400 0.050 0.000 2.249 489 D HA 0.422 5.061 4.640 -0.001 0.000 0.246 489 D C -0.413 175.931 176.300 0.073 0.000 1.114 489 D CA 0.385 54.395 54.000 0.018 0.000 0.854 489 D CB 1.313 42.097 40.800 -0.027 0.000 1.132 489 D HN 0.401 nan 8.370 nan 0.000 0.461 490 L N 2.194 123.436 121.223 0.031 0.000 2.334 490 L HA 0.512 4.852 4.340 -0.001 0.000 0.272 490 L C 0.392 177.219 176.870 -0.073 0.000 1.020 490 L CA -0.694 54.203 54.840 0.095 0.000 0.812 490 L CB 1.360 43.463 42.059 0.074 0.000 1.264 490 L HN 0.069 nan 8.230 nan 0.000 0.439 491 K N 0.474 120.820 120.400 -0.090 0.000 2.508 491 K HA 0.416 4.735 4.320 -0.001 0.000 0.260 491 K C -0.725 175.868 176.600 -0.011 0.000 0.949 491 K CA -0.715 55.351 56.287 -0.368 0.000 0.834 491 K CB 2.380 34.167 32.500 -1.188 0.000 1.365 491 K HN 0.713 nan 8.250 nan 0.000 0.437 492 S N 0.252 115.954 115.700 0.002 0.000 2.606 492 S HA 0.194 4.664 4.470 -0.001 0.000 0.257 492 S C 1.301 176.065 174.600 0.274 0.000 1.327 492 S CA 0.002 58.308 58.200 0.178 0.000 0.984 492 S CB 1.055 64.294 63.200 0.066 0.000 0.941 492 S HN 0.726 nan 8.310 nan 0.000 0.576 493 A N 0.873 123.857 122.820 0.273 0.000 1.933 493 A HA -0.096 4.223 4.320 -0.001 0.000 0.218 493 A C 2.245 179.931 177.584 0.169 0.000 1.175 493 A CA 1.836 53.985 52.037 0.187 0.000 0.628 493 A CB -0.905 18.120 19.000 0.043 0.000 0.814 493 A HN 0.835 nan 8.150 nan 0.000 0.444 494 R N -0.014 120.544 120.500 0.095 0.000 2.066 494 R HA -0.105 4.234 4.340 -0.001 0.000 0.232 494 R C 2.175 178.523 176.300 0.081 0.000 1.131 494 R CA 2.163 58.306 56.100 0.073 0.000 0.955 494 R CB -0.832 29.463 30.300 -0.008 0.000 0.851 494 R HN 0.644 nan 8.270 nan 0.000 0.432 495 Q N -1.427 118.367 119.800 -0.009 0.000 2.135 495 Q HA -0.171 4.168 4.340 -0.001 0.000 0.204 495 Q C 1.884 177.839 176.000 -0.075 0.000 0.981 495 Q CA 2.029 57.760 55.803 -0.121 0.000 0.856 495 Q CB -0.273 28.318 28.738 -0.246 0.000 0.902 495 Q HN 0.461 nan 8.270 nan 0.000 0.425 496 W N -1.085 120.262 121.300 0.080 0.000 2.425 496 W HA -0.166 4.493 4.660 -0.002 0.000 0.277 496 W C 1.915 178.510 176.519 0.126 0.000 1.231 496 W CA 0.345 57.748 57.345 0.098 0.000 1.248 496 W CB -0.047 29.463 29.460 0.083 0.000 1.117 496 W HN 0.223 nan 8.180 nan 0.000 0.568 497 Y N 0.419 120.850 120.300 0.219 0.000 2.242 497 Y HA -0.222 4.327 4.550 -0.001 0.000 0.291 497 Y C 2.222 178.246 175.900 0.206 0.000 1.137 497 Y CA 1.426 59.612 58.100 0.144 0.000 1.181 497 Y CB -0.479 38.019 38.460 0.064 0.000 0.989 497 Y HN -0.173 nan 8.280 nan 0.000 0.527 498 M N -0.127 119.504 119.600 0.051 0.000 2.632 498 M HA -0.120 4.359 4.480 -0.001 0.000 0.256 498 M C 0.262 176.585 176.300 0.038 0.000 1.080 498 M CA 1.231 56.433 55.300 -0.163 0.000 1.084 498 M CB -0.871 31.550 32.600 -0.298 0.000 1.439 498 M HN 0.349 nan 8.290 nan 0.000 0.509 499 N N -0.276 118.507 118.700 0.137 0.000 2.177 499 N HA 0.266 5.005 4.740 -0.001 0.000 0.218 499 N C 0.649 176.297 175.510 0.231 0.000 1.182 499 N CA 0.496 53.672 53.050 0.210 0.000 0.882 499 N CB 0.928 39.600 38.487 0.308 0.000 1.052 499 N HN 0.413 nan 8.380 nan 0.000 0.519 500 G N 1.138 110.032 108.800 0.156 0.000 2.225 500 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.264 500 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.264 500 G C -0.313 174.732 174.900 0.242 0.000 1.060 500 G CA -0.140 45.052 45.100 0.153 0.000 0.833 500 G HN 0.251 nan 8.290 nan 0.000 0.498 501 R N -0.757 119.901 120.500 0.263 0.000 2.795 501 R HA 0.768 5.107 4.340 -0.001 0.000 0.275 501 R C 0.248 176.663 176.300 0.192 0.000 0.981 501 R CA -0.770 55.444 56.100 0.189 0.000 0.917 501 R CB 1.923 32.269 30.300 0.077 0.000 1.202 501 R HN 0.513 nan 8.270 nan 0.000 0.469 502 I N -1.378 119.240 120.570 0.078 0.000 2.892 502 I HA 0.493 4.662 4.170 -0.001 0.000 0.306 502 I C -0.501 175.541 176.117 -0.125 0.000 1.078 502 I CA -1.354 59.966 61.300 0.034 0.000 1.032 502 I CB 1.626 39.683 38.000 0.096 0.000 1.229 502 I HN 0.321 nan 8.210 nan 0.000 0.435 503 L N 3.307 124.423 121.223 -0.179 0.000 2.416 503 L HA 0.307 4.647 4.340 -0.001 0.000 0.272 503 L C 0.485 177.241 176.870 -0.189 0.000 1.161 503 L CA -0.290 54.382 54.840 -0.280 0.000 0.845 503 L CB 0.177 41.990 42.059 -0.410 0.000 1.119 503 L HN 0.632 nan 8.230 nan 0.000 0.464 504 K N 1.296 121.586 120.400 -0.184 0.000 2.276 504 K HA 0.074 4.393 4.320 -0.001 0.000 0.259 504 K C 1.160 177.703 176.600 -0.095 0.000 1.001 504 K CA -0.302 55.912 56.287 -0.122 0.000 0.927 504 K CB 0.700 33.131 32.500 -0.115 0.000 0.969 504 K HN 0.576 nan 8.250 nan 0.000 0.490 505 T N 0.510 115.026 114.554 -0.064 0.000 2.665 505 T HA -0.143 4.206 4.350 -0.001 0.000 0.268 505 T C 1.138 175.817 174.700 -0.035 0.000 1.035 505 T CA 1.641 63.714 62.100 -0.046 0.000 1.151 505 T CB -0.192 68.657 68.868 -0.032 0.000 0.862 505 T HN 0.781 nan 8.240 nan 0.000 0.438 506 G N 1.314 110.096 108.800 -0.030 0.000 2.857 506 G HA2 0.493 4.452 3.960 -0.001 0.000 0.326 506 G HA3 0.493 4.452 3.960 -0.001 0.000 0.326 506 G C -0.740 174.158 174.900 -0.003 0.000 0.950 506 G CA -0.310 44.783 45.100 -0.011 0.000 1.400 506 G HN 0.264 nan 8.290 nan 0.000 0.473 507 S N 0.571 116.280 115.700 0.014 0.000 2.619 507 S HA 0.569 5.039 4.470 -0.001 0.000 0.280 507 S C -0.500 174.214 174.600 0.189 0.000 1.150 507 S CA -0.780 57.459 58.200 0.065 0.000 0.978 507 S CB 2.334 65.526 63.200 -0.013 0.000 1.041 507 S HN 0.591 nan 8.310 nan 0.000 0.485 508 R N 1.689 122.311 120.500 0.203 0.000 2.514 508 R HA 0.620 4.959 4.340 -0.001 0.000 0.301 508 R C 0.062 176.433 176.300 0.119 0.000 0.962 508 R CA -0.729 55.481 56.100 0.184 0.000 0.882 508 R CB 0.272 30.617 30.300 0.076 0.000 1.143 508 R HN 0.907 nan 8.270 nan 0.000 0.452 509 C N 2.140 121.343 119.300 -0.163 0.000 2.775 509 C HA 0.257 4.716 4.460 -0.001 0.000 0.391 509 C C 1.039 175.883 174.990 -0.243 0.000 1.295 509 C CA -0.530 58.099 59.018 -0.647 0.000 2.119 509 C CB 0.330 27.557 27.740 -0.854 0.000 2.705 509 C HN 0.816 nan 8.230 nan 0.000 0.710 510 K N 0.158 120.432 120.400 -0.211 0.000 2.354 510 K HA 0.290 4.609 4.320 -0.001 0.000 0.194 510 K C 0.386 176.934 176.600 -0.085 0.000 1.038 510 K CA 0.594 56.832 56.287 -0.082 0.000 1.052 510 K CB 0.044 32.535 32.500 -0.016 0.000 0.861 510 K HN 0.828 nan 8.250 nan 0.000 0.535 511 K N -0.948 119.374 120.400 -0.131 0.000 2.642 511 K HA 0.313 4.632 4.320 -0.001 0.000 0.290 511 K C -1.775 174.755 176.600 -0.117 0.000 1.006 511 K CA -0.732 55.497 56.287 -0.096 0.000 0.869 511 K CB 1.560 34.020 32.500 -0.066 0.000 1.499 511 K HN -0.258 nan 8.250 nan 0.000 0.403 512 V N 3.828 123.694 119.914 -0.080 0.000 2.462 512 V HA 0.343 4.462 4.120 -0.001 0.000 0.288 512 V C -0.129 175.936 176.094 -0.049 0.000 1.020 512 V CA -0.793 61.466 62.300 -0.069 0.000 0.857 512 V CB 0.953 32.741 31.823 -0.057 0.000 1.013 512 V HN 0.654 nan 8.190 nan 0.000 0.431 513 I N 1.321 121.862 120.570 -0.047 0.000 2.396 513 I HA 0.633 4.802 4.170 -0.001 0.000 0.292 513 I C 0.038 176.134 176.117 -0.034 0.000 0.999 513 I CA -0.346 60.929 61.300 -0.040 0.000 1.310 513 I CB 1.061 39.034 38.000 -0.044 0.000 1.404 513 I HN 0.555 nan 8.210 nan 0.000 0.496 514 K N 4.298 124.680 120.400 -0.030 0.000 2.148 514 K HA 0.477 4.796 4.320 -0.001 0.000 0.239 514 K C -0.320 176.263 176.600 -0.028 0.000 1.018 514 K CA -0.768 55.504 56.287 -0.026 0.000 0.923 514 K CB 1.045 33.532 32.500 -0.022 0.000 1.117 514 K HN 0.631 nan 8.250 nan 0.000 0.477 529 E N 0.852 121.043 120.200 -0.014 0.000 2.191 529 E HA 0.588 4.937 4.350 -0.001 0.000 0.274 529 E C -0.355 176.238 176.600 -0.013 0.000 0.948 529 E CA -0.809 55.589 56.400 -0.003 0.000 0.802 529 E CB 2.098 31.791 29.700 -0.012 0.000 1.137 529 E HN 0.095 nan 8.360 nan 0.000 0.397 530 R N 2.384 122.892 120.500 0.013 0.000 2.346 530 R HA 0.490 4.829 4.340 -0.001 0.000 0.311 530 R C -0.545 175.703 176.300 -0.087 0.000 0.983 530 R CA -0.564 55.492 56.100 -0.074 0.000 0.880 530 R CB 0.949 31.224 30.300 -0.041 0.000 1.100 530 R HN 0.299 nan 8.270 nan 0.000 0.453 531 L N 3.216 124.298 121.223 -0.235 0.000 2.334 531 L HA 0.562 4.901 4.340 -0.001 0.000 0.276 531 L C -0.842 175.860 176.870 -0.281 0.000 1.014 531 L CA -0.965 53.816 54.840 -0.097 0.000 0.815 531 L CB 0.827 42.861 42.059 -0.042 0.000 1.268 531 L HN 0.493 nan 8.230 nan 0.000 0.428 532 Y N -0.412 120.051 120.300 0.272 0.000 2.686 532 Y HA 0.631 5.180 4.550 -0.001 0.000 0.330 532 Y C 0.433 176.591 175.900 0.430 0.000 1.082 532 Y CA -0.927 57.338 58.100 0.275 0.000 1.158 532 Y CB 1.908 40.487 38.460 0.199 0.000 1.333 532 Y HN 0.589 nan 8.280 nan 0.000 0.519 533 S N -0.731 115.225 115.700 0.427 0.000 2.689 533 S HA 0.341 4.810 4.470 -0.001 0.000 0.306 533 S C 0.362 175.064 174.600 0.170 0.000 1.104 533 S CA -0.660 57.790 58.200 0.417 0.000 0.973 533 S CB 0.863 64.217 63.200 0.256 0.000 1.121 533 S HN 0.629 nan 8.310 nan 0.000 0.523 534 F N 1.707 121.686 119.950 0.049 0.000 2.184 534 F HA -0.109 4.417 4.527 -0.002 0.000 0.301 534 F C 1.907 177.557 175.800 -0.250 0.000 1.076 534 F CA 2.078 59.907 58.000 -0.285 0.000 1.295 534 F CB -0.380 38.625 39.000 0.008 0.000 1.026 534 F HN 0.685 nan 8.300 nan 0.000 0.494 535 E N -0.142 120.035 120.200 -0.037 0.000 2.208 535 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 535 E C 1.519 178.011 176.600 -0.181 0.000 0.988 535 E CA 1.194 57.532 56.400 -0.102 0.000 0.828 535 E CB -0.428 29.287 29.700 0.025 0.000 0.763 535 E HN 0.426 nan 8.360 nan 0.000 0.478 536 D N 0.282 120.582 120.400 -0.167 0.000 2.349 536 D HA -0.013 4.626 4.640 -0.001 0.000 0.224 536 D C 0.371 176.480 176.300 -0.318 0.000 1.029 536 D CA 0.553 54.465 54.000 -0.147 0.000 0.879 536 D CB 0.034 40.855 40.800 0.035 0.000 0.906 536 D HN 0.221 nan 8.370 nan 0.000 0.528 537 T N -2.595 111.648 114.554 -0.518 0.000 2.942 537 T HA 0.589 4.938 4.350 -0.001 0.000 0.289 537 T C -0.353 174.053 174.700 -0.491 0.000 1.044 537 T CA -0.879 60.863 62.100 -0.597 0.000 1.023 537 T CB 3.158 71.435 68.868 -0.985 0.000 1.123 537 T HN -0.146 nan 8.240 nan 0.000 0.512 538 E N 0.261 120.261 120.200 -0.334 0.000 2.336 538 E HA 0.525 4.874 4.350 -0.001 0.000 0.267 538 E C -1.322 175.198 176.600 -0.133 0.000 0.906 538 E CA -1.090 55.177 56.400 -0.222 0.000 0.781 538 E CB 1.976 31.596 29.700 -0.132 0.000 1.261 538 E HN 0.576 nan 8.360 nan 0.000 0.436 539 L N 3.331 124.504 121.223 -0.082 0.000 2.416 539 L HA 0.136 4.475 4.340 -0.001 0.000 0.272 539 L C -0.854 176.064 176.870 0.081 0.000 1.161 539 L CA 0.210 55.056 54.840 0.010 0.000 0.845 539 L CB 0.160 42.222 42.059 0.005 0.000 1.119 539 L HN 0.467 nan 8.230 nan 0.000 0.464 540 Y N 5.881 126.200 120.300 0.032 0.000 2.335 540 Y HA 0.485 5.035 4.550 -0.002 0.000 0.331 540 Y C -0.371 175.558 175.900 0.048 0.000 1.094 540 Y CA -0.614 57.526 58.100 0.066 0.000 1.253 540 Y CB 0.430 38.971 38.460 0.135 0.000 1.203 540 Y HN 0.476 nan 8.280 nan 0.000 0.508 541 I N 9.816 129.993 120.570 -0.655 0.000 2.411 541 I HA 0.298 4.467 4.170 -0.001 0.000 0.284 541 I C -2.230 173.396 176.117 -0.819 0.000 1.012 541 I CA -2.098 58.867 61.300 -0.558 0.000 1.119 541 I CB 1.636 39.485 38.000 -0.251 0.000 1.261 541 I HN 0.531 nan 8.210 nan 0.000 0.448 542 P HA 0.362 nan 4.420 nan 0.000 0.277 542 P C -2.657 174.547 177.300 -0.159 0.000 1.240 542 P CA -1.442 61.440 63.100 -0.363 0.000 0.798 542 P CB 0.086 31.722 31.700 -0.107 0.000 0.979 543 P HA 0.139 nan 4.420 nan 0.000 0.270 543 P C -0.237 177.052 177.300 -0.017 0.000 1.223 543 P CA -0.156 62.925 63.100 -0.031 0.000 0.785 543 P CB 0.210 31.911 31.700 0.001 0.000 0.923 544 L N 1.121 122.343 121.223 -0.002 0.000 2.418 544 L HA 0.435 4.774 4.340 -0.001 0.000 0.265 544 L C 0.755 177.647 176.870 0.037 0.000 1.143 544 L CA -0.436 54.415 54.840 0.019 0.000 0.809 544 L CB -0.306 41.774 42.059 0.035 0.000 1.124 544 L HN 0.418 nan 8.230 nan 0.000 0.456 545 A N 1.347 124.198 122.820 0.050 0.000 2.386 545 A HA 0.499 4.818 4.320 -0.001 0.000 0.248 545 A C 0.517 178.179 177.584 0.131 0.000 1.082 545 A CA -0.027 52.047 52.037 0.061 0.000 0.789 545 A CB -0.015 18.991 19.000 0.010 0.000 1.025 545 A HN 0.838 nan 8.150 nan 0.000 0.490 546 S N 0.877 116.650 115.700 0.123 0.000 2.617 546 S HA 0.384 4.853 4.470 -0.001 0.000 0.255 546 S C 1.326 176.068 174.600 0.237 0.000 1.318 546 S CA -0.006 58.275 58.200 0.135 0.000 0.978 546 S CB 0.557 63.812 63.200 0.092 0.000 0.961 546 S HN 1.691 nan 8.310 nan 0.000 0.582 547 A N 0.778 123.688 122.820 0.151 0.000 2.070 547 A HA 0.020 4.339 4.320 -0.001 0.000 0.220 547 A C 2.201 179.903 177.584 0.196 0.000 1.159 547 A CA 1.464 53.558 52.037 0.095 0.000 0.656 547 A CB -1.268 17.723 19.000 -0.016 0.000 0.800 547 A HN 1.287 nan 8.150 nan 0.000 0.453 548 S N -2.142 113.691 115.700 0.221 0.000 2.605 548 S HA 0.399 4.868 4.470 -0.001 0.000 0.217 548 S C 1.314 176.111 174.600 0.328 0.000 0.958 548 S CA 0.917 59.261 58.200 0.239 0.000 0.919 548 S CB -0.271 63.008 63.200 0.130 0.000 0.780 548 S HN 1.839 nan 8.310 nan 0.000 0.507 549 G N 0.946 110.004 108.800 0.431 0.000 2.159 549 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.256 549 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.256 549 G C -0.192 174.738 174.900 0.050 0.000 0.977 549 G CA 0.225 45.424 45.100 0.165 0.000 0.652 549 G HN 0.688 nan 8.290 nan 0.000 0.531 550 E N 0.041 120.290 120.200 0.082 0.000 2.384 550 E HA 0.463 4.812 4.350 -0.001 0.000 0.266 550 E C 0.319 176.924 176.600 0.008 0.000 1.012 550 E CA -0.292 56.125 56.400 0.029 0.000 0.901 550 E CB 0.265 29.985 29.700 0.033 0.000 0.967 550 E HN 0.398 nan 8.360 nan 0.000 0.435 551 I N 3.242 123.796 120.570 -0.026 0.000 2.433 551 I HA 0.133 4.302 4.170 -0.001 0.000 0.292 551 I C 0.284 176.385 176.117 -0.027 0.000 1.001 551 I CA -0.902 60.381 61.300 -0.028 0.000 1.119 551 I CB 1.905 39.876 38.000 -0.048 0.000 1.289 551 I HN 0.529 nan 8.210 nan 0.000 0.438 552 T N 3.153 117.703 114.554 -0.006 0.000 2.799 552 T HA 0.308 4.657 4.350 -0.001 0.000 0.296 552 T C -0.239 174.460 174.700 -0.002 0.000 0.947 552 T CA -0.440 61.660 62.100 -0.001 0.000 1.141 552 T CB 0.336 69.215 68.868 0.018 0.000 0.891 552 T HN 0.525 nan 8.240 nan 0.000 0.533 553 K N 2.830 123.220 120.400 -0.016 0.000 2.281 553 K HA 0.440 4.760 4.320 -0.001 0.000 0.242 553 K C 0.270 176.863 176.600 -0.012 0.000 0.971 553 K CA -1.152 55.125 56.287 -0.016 0.000 0.834 553 K CB 1.159 33.633 32.500 -0.044 0.000 1.181 553 K HN 0.820 nan 8.250 nan 0.000 0.435 554 N N -0.954 117.745 118.700 -0.001 0.000 2.327 554 N HA -0.054 4.685 4.740 -0.001 0.000 0.257 554 N C 0.938 176.394 175.510 -0.089 0.000 1.281 554 N CA -0.054 52.974 53.050 -0.035 0.000 0.942 554 N CB -0.040 38.444 38.487 -0.006 0.000 1.199 554 N HN 0.544 nan 8.380 nan 0.000 0.532 555 T N -1.301 113.122 114.554 -0.219 0.000 2.760 555 T HA -0.149 4.200 4.350 -0.001 0.000 0.269 555 T C 0.965 175.534 174.700 -0.219 0.000 1.047 555 T CA 1.402 63.323 62.100 -0.299 0.000 1.139 555 T CB -0.745 67.817 68.868 -0.510 0.000 0.855 555 T HN 0.466 nan 8.240 nan 0.000 0.471 556 F N 0.237 120.197 119.950 0.017 0.000 2.780 556 F HA 0.322 4.848 4.527 -0.002 0.000 0.299 556 F C 2.026 177.824 175.800 -0.004 0.000 1.146 556 F CA -0.092 57.917 58.000 0.015 0.000 1.428 556 F CB 0.139 39.159 39.000 0.033 0.000 1.115 556 F HN 0.398 nan 8.300 nan 0.000 0.583 557 G N 0.422 109.293 108.800 0.118 0.000 2.157 557 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.239 557 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.239 557 G C -0.183 174.720 174.900 0.005 0.000 0.982 557 G CA -0.356 44.764 45.100 0.035 0.000 0.650 557 G HN 0.312 nan 8.290 nan 0.000 0.527 558 N N -0.451 118.281 118.700 0.053 0.000 2.531 558 N HA 0.756 5.495 4.740 -0.001 0.000 0.290 558 N C -0.574 174.945 175.510 0.015 0.000 1.257 558 N CA -0.536 52.529 53.050 0.025 0.000 0.863 558 N CB 2.201 40.723 38.487 0.058 0.000 1.320 558 N HN 0.316 nan 8.380 nan 0.000 0.538 559 I N -0.172 120.391 120.570 -0.012 0.000 2.569 559 I HA 0.266 4.435 4.170 -0.001 0.000 0.296 559 I C -0.738 175.331 176.117 -0.079 0.000 1.028 559 I CA -0.663 60.626 61.300 -0.018 0.000 1.082 559 I CB 1.812 39.797 38.000 -0.025 0.000 1.264 559 I HN 0.361 nan 8.210 nan 0.000 0.429 560 E N 5.883 126.014 120.200 -0.116 0.000 2.156 560 E HA 0.442 4.791 4.350 -0.001 0.000 0.279 560 E C -1.316 174.932 176.600 -0.587 0.000 0.965 560 E CA -0.566 55.590 56.400 -0.407 0.000 0.789 560 E CB 2.140 31.669 29.700 -0.285 0.000 1.098 560 E HN 0.325 nan 8.360 nan 0.000 0.397 561 V N 5.054 124.523 119.914 -0.742 0.000 2.380 561 V HA 0.182 4.302 4.120 -0.001 0.000 0.272 561 V C -0.420 175.390 176.094 -0.473 0.000 1.011 561 V CA -0.398 61.614 62.300 -0.478 0.000 0.826 561 V CB 0.090 31.787 31.823 -0.209 0.000 1.040 561 V HN 0.757 nan 8.190 nan 0.000 0.441 562 F N 1.939 121.860 119.950 -0.049 0.000 2.695 562 F HA 0.707 5.234 4.527 -0.001 0.000 0.303 562 F C 1.061 176.860 175.800 -0.001 0.000 1.091 562 F CA 0.214 58.198 58.000 -0.027 0.000 1.300 562 F CB 0.732 39.703 39.000 -0.049 0.000 1.071 562 F HN 0.548 nan 8.300 nan 0.000 0.578 563 A N 0.309 123.191 122.820 0.102 0.000 2.577 563 A HA 0.422 4.741 4.320 -0.001 0.000 0.297 563 A C -2.048 175.570 177.584 0.057 0.000 1.060 563 A CA -1.065 51.030 52.037 0.096 0.000 0.697 563 A CB 0.670 19.746 19.000 0.126 0.000 1.281 563 A HN -0.133 nan 8.150 nan 0.000 0.402 564 P HA -0.169 nan 4.420 nan 0.000 0.219 564 P C 1.212 178.533 177.300 0.036 0.000 1.144 564 P CA 1.930 65.051 63.100 0.035 0.000 0.806 564 P CB 0.017 31.739 31.700 0.038 0.000 0.771 565 T N -0.436 114.151 114.554 0.056 0.000 2.995 565 T HA 0.056 4.405 4.350 -0.001 0.000 0.269 565 T C 1.668 176.403 174.700 0.057 0.000 1.091 565 T CA 0.915 63.049 62.100 0.057 0.000 1.128 565 T CB -0.485 68.434 68.868 0.085 0.000 0.891 565 T HN 0.173 nan 8.240 nan 0.000 0.492 566 M N 0.556 120.200 119.600 0.073 0.000 2.618 566 M HA 0.244 4.723 4.480 -0.001 0.000 0.240 566 M C -0.052 176.272 176.300 0.038 0.000 1.123 566 M CA 0.439 55.801 55.300 0.103 0.000 1.060 566 M CB -0.138 32.494 32.600 0.053 0.000 1.535 566 M HN 0.136 nan 8.290 nan 0.000 0.507 567 I N 1.751 122.325 120.570 0.008 0.000 2.352 567 I HA 0.211 4.380 4.170 -0.001 0.000 0.290 567 I C -2.032 174.077 176.117 -0.014 0.000 1.036 567 I CA -2.062 59.232 61.300 -0.009 0.000 1.336 567 I CB 0.555 38.548 38.000 -0.012 0.000 1.407 567 I HN -0.214 nan 8.210 nan 0.000 0.497 568 P HA -0.076 nan 4.420 nan 0.000 0.264 568 P C 1.052 178.342 177.300 -0.016 0.000 1.179 568 P CA 0.320 63.406 63.100 -0.024 0.000 0.763 568 P CB 0.637 32.325 31.700 -0.020 0.000 0.806 569 G N 3.022 111.814 108.800 -0.013 0.000 2.505 569 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.220 569 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.220 569 G C 0.794 175.708 174.900 0.023 0.000 1.145 569 G CA 0.958 46.059 45.100 0.002 0.000 0.761 569 G HN 0.786 nan 8.290 nan 0.000 0.571 570 N N -1.396 117.328 118.700 0.039 0.000 2.276 570 N HA 0.256 4.995 4.740 -0.001 0.000 0.212 570 N C 0.103 175.616 175.510 0.004 0.000 1.127 570 N CA -0.493 52.604 53.050 0.078 0.000 0.834 570 N CB 0.070 38.664 38.487 0.179 0.000 1.014 570 N HN 0.220 nan 8.380 nan 0.000 0.491 571 C N 0.118 119.396 119.300 -0.036 0.000 3.017 571 C HA 0.789 5.248 4.460 -0.001 0.000 0.380 571 C C 0.077 175.031 174.990 -0.061 0.000 1.583 571 C CA -0.740 58.222 59.018 -0.093 0.000 1.616 571 C CB 1.149 28.834 27.740 -0.091 0.000 2.145 571 C HN 0.659 nan 8.230 nan 0.000 0.466 572 C N 0.121 119.379 119.300 -0.070 0.000 3.239 572 C HA 0.793 5.253 4.460 -0.001 0.000 0.317 572 C C -1.333 173.633 174.990 -0.040 0.000 1.310 572 C CA -0.656 58.335 59.018 -0.044 0.000 1.371 572 C CB 0.426 28.140 27.740 -0.043 0.000 1.714 572 C HN 0.841 nan 8.230 nan 0.000 0.473 573 L N 2.344 123.550 121.223 -0.027 0.000 2.272 573 L HA 0.761 5.100 4.340 -0.001 0.000 0.289 573 L C -0.485 176.372 176.870 -0.021 0.000 1.032 573 L CA -0.322 54.504 54.840 -0.023 0.000 0.810 573 L CB 1.448 43.495 42.059 -0.020 0.000 1.205 573 L HN 0.732 nan 8.230 nan 0.000 0.422 574 V N 5.177 125.077 119.914 -0.023 0.000 2.311 574 V HA 0.376 4.496 4.120 -0.001 0.000 0.275 574 V C -0.017 176.063 176.094 -0.023 0.000 1.022 574 V CA -0.614 61.670 62.300 -0.026 0.000 0.830 574 V CB 1.055 32.855 31.823 -0.038 0.000 1.012 574 V HN 0.766 nan 8.190 nan 0.000 0.452 575 E N 5.028 125.216 120.200 -0.019 0.000 2.115 575 E HA 0.447 4.796 4.350 -0.001 0.000 0.282 575 E C -0.593 175.994 176.600 -0.021 0.000 0.987 575 E CA -0.258 56.131 56.400 -0.017 0.000 0.797 575 E CB 0.649 30.343 29.700 -0.011 0.000 1.086 575 E HN 0.687 nan 8.360 nan 0.000 0.397 576 N N 4.872 123.557 118.700 -0.026 0.000 2.827 576 N HA 0.082 4.821 4.740 -0.001 0.000 0.248 576 N C -2.502 172.988 175.510 -0.034 0.000 1.074 576 N CA -1.185 51.846 53.050 -0.031 0.000 1.042 576 N CB 1.800 40.264 38.487 -0.038 0.000 1.684 576 N HN 0.214 nan 8.380 nan 0.000 0.542 577 P HA -0.037 nan 4.420 nan 0.000 0.226 577 P C 0.881 178.157 177.300 -0.040 0.000 1.146 577 P CA 0.758 63.838 63.100 -0.033 0.000 0.773 577 P CB 0.690 32.370 31.700 -0.033 0.000 0.772 578 V N -0.537 119.347 119.914 -0.050 0.000 3.621 578 V HA 0.121 4.240 4.120 -0.001 0.000 0.263 578 V C 2.609 178.659 176.094 -0.073 0.000 1.272 578 V CA 0.969 63.232 62.300 -0.062 0.000 1.080 578 V CB -0.634 31.145 31.823 -0.072 0.000 0.816 578 V HN 0.040 nan 8.190 nan 0.000 0.451 579 A N 1.059 123.837 122.820 -0.070 0.000 1.927 579 A HA -0.253 4.066 4.320 -0.001 0.000 0.220 579 A C 1.995 179.491 177.584 -0.146 0.000 1.185 579 A CA 2.367 54.347 52.037 -0.094 0.000 0.639 579 A CB -0.467 18.491 19.000 -0.070 0.000 0.820 579 A HN 0.475 nan 8.150 nan 0.000 0.451 580 I N -0.284 120.224 120.570 -0.104 0.000 2.252 580 I HA -0.195 3.974 4.170 -0.001 0.000 0.245 580 I C 2.307 178.338 176.117 -0.145 0.000 1.102 580 I CA 2.013 63.240 61.300 -0.121 0.000 1.385 580 I CB -0.423 37.585 38.000 0.013 0.000 1.064 580 I HN 0.391 nan 8.210 nan 0.000 0.414 581 K N 1.172 121.526 120.400 -0.077 0.000 2.002 581 K HA -0.173 4.146 4.320 -0.001 0.000 0.209 581 K C 2.266 178.842 176.600 -0.039 0.000 1.048 581 K CA 1.633 57.895 56.287 -0.041 0.000 0.930 581 K CB -0.294 32.183 32.500 -0.038 0.000 0.714 581 K HN 0.260 nan 8.250 nan 0.000 0.438 582 A N 0.984 123.755 122.820 -0.081 0.000 1.917 582 A HA -0.176 4.143 4.320 -0.001 0.000 0.219 582 A C 2.354 179.907 177.584 -0.052 0.000 1.182 582 A CA 2.190 54.193 52.037 -0.058 0.000 0.633 582 A CB -0.997 17.950 19.000 -0.088 0.000 0.819 582 A HN 0.541 nan 8.150 nan 0.000 0.448 583 A N -0.594 122.075 122.820 -0.252 0.000 1.898 583 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 583 A C 2.248 179.603 177.584 -0.381 0.000 1.181 583 A CA 1.373 53.123 52.037 -0.479 0.000 0.620 583 A CB -0.430 17.898 19.000 -1.120 0.000 0.819 583 A HN 0.535 nan 8.150 nan 0.000 0.442 584 R N -1.935 118.401 120.500 -0.273 0.000 2.115 584 R HA -0.084 4.255 4.340 -0.001 0.000 0.230 584 R C 1.979 178.308 176.300 0.049 0.000 1.111 584 R CA 1.451 57.543 56.100 -0.013 0.000 0.976 584 R CB -0.451 29.890 30.300 0.068 0.000 0.870 584 R HN 0.639 nan 8.270 nan 0.000 0.445 585 F N 1.449 121.360 119.950 -0.065 0.000 2.102 585 F HA -0.124 4.402 4.527 -0.002 0.000 0.298 585 F C 1.774 177.562 175.800 -0.021 0.000 1.105 585 F CA 1.360 59.342 58.000 -0.031 0.000 1.239 585 F CB -0.133 38.848 39.000 -0.032 0.000 0.991 585 F HN -0.116 nan 8.300 nan 0.000 0.474 586 L N 0.493 121.745 121.223 0.048 0.000 2.549 586 L HA 0.037 4.377 4.340 -0.001 0.000 0.229 586 L C 1.750 178.574 176.870 -0.076 0.000 1.158 586 L CA 0.732 55.551 54.840 -0.036 0.000 0.842 586 L CB -1.447 40.647 42.059 0.057 0.000 0.952 586 L HN 0.498 nan 8.230 nan 0.000 0.452 587 G N 0.726 109.494 108.800 -0.054 0.000 2.321 587 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.287 587 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.287 587 G C 0.206 175.139 174.900 0.056 0.000 1.018 587 G CA 0.679 45.781 45.100 0.003 0.000 0.855 587 G HN 0.238 nan 8.290 nan 0.000 0.507 588 V N -0.986 118.975 119.914 0.078 0.000 3.262 588 V HA 0.700 4.819 4.120 -0.001 0.000 0.313 588 V C 0.749 176.979 176.094 0.227 0.000 1.070 588 V CA -0.567 61.799 62.300 0.111 0.000 1.049 588 V CB 1.768 33.631 31.823 0.067 0.000 1.157 588 V HN 0.402 nan 8.190 nan 0.000 0.454 589 E N 1.950 122.257 120.200 0.177 0.000 2.259 589 E HA 0.519 4.868 4.350 -0.001 0.000 0.281 589 E C -0.714 176.025 176.600 0.233 0.000 1.037 589 E CA 0.164 56.662 56.400 0.164 0.000 0.854 589 E CB 0.566 30.318 29.700 0.088 0.000 1.051 589 E HN 0.488 nan 8.360 nan 0.000 0.409 590 F N 1.784 121.714 119.950 -0.033 0.000 3.461 590 F HA 0.864 5.390 4.527 -0.001 0.000 0.328 590 F C -1.742 174.039 175.800 -0.031 0.000 1.160 590 F CA -1.037 56.934 58.000 -0.049 0.000 0.879 590 F CB 0.739 39.713 39.000 -0.044 0.000 1.559 590 F HN 0.371 nan 8.300 nan 0.000 0.510 591 A N 1.056 123.770 122.820 -0.175 0.000 2.480 591 A HA 0.732 5.051 4.320 -0.001 0.000 0.289 591 A C -3.307 174.288 177.584 0.020 0.000 1.044 591 A CA -1.710 50.168 52.037 -0.265 0.000 0.761 591 A CB 1.031 19.955 19.000 -0.126 0.000 1.289 591 A HN 0.398 nan 8.150 nan 0.000 0.401 592 P HA 0.309 nan 4.420 nan 0.000 0.264 592 P C -0.195 177.130 177.300 0.041 0.000 1.193 592 P CA 0.376 63.555 63.100 0.132 0.000 0.763 592 P CB 0.949 32.706 31.700 0.094 0.000 0.810 593 A N 3.980 126.820 122.820 0.032 0.000 2.249 593 A HA 0.395 4.714 4.320 -0.001 0.000 0.314 593 A C -0.288 177.256 177.584 -0.068 0.000 1.290 593 A CA -0.524 51.494 52.037 -0.031 0.000 0.893 593 A CB 0.196 19.177 19.000 -0.032 0.000 1.165 593 A HN 0.360 nan 8.150 nan 0.000 0.530 594 V N 3.750 123.594 119.914 -0.116 0.000 2.368 594 V HA 0.261 4.380 4.120 -0.001 0.000 0.266 594 V C 1.317 177.288 176.094 -0.204 0.000 1.045 594 V CA 0.739 62.945 62.300 -0.157 0.000 0.899 594 V CB 0.700 32.428 31.823 -0.159 0.000 1.006 594 V HN 1.052 nan 8.190 nan 0.000 0.470 595 T N -0.320 114.175 114.554 -0.098 0.000 3.044 595 T HA 0.314 4.663 4.350 -0.001 0.000 0.260 595 T C 0.477 175.318 174.700 0.235 0.000 1.019 595 T CA 0.389 62.502 62.100 0.022 0.000 0.921 595 T CB 0.210 69.083 68.868 0.009 0.000 1.053 595 T HN 0.776 nan 8.240 nan 0.000 0.533 596 S N -0.353 115.387 115.700 0.067 0.000 2.683 596 S HA 0.736 5.205 4.470 -0.001 0.000 0.269 596 S C -1.885 172.549 174.600 -0.277 0.000 1.165 596 S CA -1.119 57.108 58.200 0.045 0.000 0.840 596 S CB 0.649 63.901 63.200 0.085 0.000 1.169 596 S HN 0.122 nan 8.310 nan 0.000 0.490 597 F N 0.295 120.302 119.950 0.096 0.000 2.640 597 F HA 0.734 5.260 4.527 -0.001 0.000 0.324 597 F C -0.023 175.825 175.800 0.080 0.000 1.077 597 F CA -0.809 57.246 58.000 0.091 0.000 0.965 597 F CB 1.720 40.770 39.000 0.084 0.000 1.351 597 F HN 0.348 nan 8.300 nan 0.000 0.487 598 K N 1.967 122.534 120.400 0.278 0.000 2.345 598 K HA 0.493 4.813 4.320 -0.001 0.000 0.255 598 K C -1.157 175.539 176.600 0.161 0.000 0.934 598 K CA -0.361 55.989 56.287 0.104 0.000 0.801 598 K CB 2.168 34.679 32.500 0.019 0.000 1.137 598 K HN 0.568 nan 8.250 nan 0.000 0.424 607 P HA 0.184 nan 4.420 nan 0.000 0.276 607 P C -0.716 176.498 177.300 -0.144 0.000 1.230 607 P CA -0.087 62.937 63.100 -0.126 0.000 0.776 607 P CB 0.954 32.617 31.700 -0.060 0.000 0.888 608 V N 5.242 125.016 119.914 -0.233 0.000 2.328 608 V HA 0.177 4.296 4.120 -0.001 0.000 0.278 608 V C -0.120 175.909 176.094 -0.109 0.000 1.021 608 V CA -0.539 61.686 62.300 -0.124 0.000 0.838 608 V CB 0.825 32.596 31.823 -0.086 0.000 0.999 608 V HN 0.323 nan 8.190 nan 0.000 0.447 609 L N 4.952 126.135 121.223 -0.067 0.000 2.278 609 L HA 0.355 4.694 4.340 -0.001 0.000 0.287 609 L C 1.204 178.057 176.870 -0.029 0.000 1.072 609 L CA 0.658 55.473 54.840 -0.042 0.000 0.819 609 L CB 1.324 43.374 42.059 -0.015 0.000 1.176 609 L HN 0.765 nan 8.230 nan 0.000 0.435 610 S N 0.212 115.895 115.700 -0.028 0.000 2.539 610 S HA 0.652 5.122 4.470 -0.001 0.000 0.221 610 S C 0.689 175.280 174.600 -0.015 0.000 0.987 610 S CA 0.220 58.408 58.200 -0.020 0.000 0.929 610 S CB 0.454 63.644 63.200 -0.017 0.000 0.832 610 S HN 0.813 nan 8.310 nan 0.000 0.492 611 G N 1.324 110.120 108.800 -0.007 0.000 2.441 611 G HA2 0.410 4.369 3.960 -0.001 0.000 0.225 611 G HA3 0.410 4.369 3.960 -0.001 0.000 0.225 611 G C -1.611 173.307 174.900 0.029 0.000 1.200 611 G CA -0.364 44.735 45.100 -0.002 0.000 0.947 611 G HN 0.839 nan 8.290 nan 0.000 0.484 612 I N -2.438 118.151 120.570 0.032 0.000 3.174 612 I HA 0.894 5.063 4.170 -0.001 0.000 0.313 612 I C -1.152 174.998 176.117 0.055 0.000 1.155 612 I CA -1.428 59.932 61.300 0.101 0.000 0.977 612 I CB 2.172 40.255 38.000 0.138 0.000 1.248 612 I HN 0.417 nan 8.210 nan 0.000 0.453 613 V N 3.526 123.486 119.914 0.077 0.000 2.448 613 V HA 0.685 4.804 4.120 -0.001 0.000 0.295 613 V C -0.194 175.914 176.094 0.022 0.000 1.025 613 V CA -0.417 61.892 62.300 0.015 0.000 0.859 613 V CB 1.781 33.599 31.823 -0.010 0.000 0.988 613 V HN 0.676 nan 8.190 nan 0.000 0.431 614 V N 2.102 121.989 119.914 -0.045 0.000 3.078 614 V HA 0.976 5.095 4.120 -0.001 0.000 0.311 614 V C 0.206 176.149 176.094 -0.251 0.000 1.138 614 V CA -1.098 61.137 62.300 -0.108 0.000 1.007 614 V CB 1.543 33.306 31.823 -0.100 0.000 1.045 614 V HN 1.051 nan 8.190 nan 0.000 0.432 615 A N 1.416 123.953 122.820 -0.471 0.000 2.507 615 A HA 0.285 4.604 4.320 -0.001 0.000 0.235 615 A C 1.126 178.325 177.584 -0.642 0.000 1.070 615 A CA 0.398 51.922 52.037 -0.855 0.000 0.768 615 A CB -0.117 17.678 19.000 -2.008 0.000 1.011 615 A HN 0.996 nan 8.150 nan 0.000 0.502 616 K N 0.366 120.524 120.400 -0.404 0.000 2.283 616 K HA -0.127 4.192 4.320 -0.001 0.000 0.202 616 K C 1.174 177.773 176.600 -0.001 0.000 1.048 616 K CA 1.855 58.078 56.287 -0.105 0.000 0.948 616 K CB -0.119 32.413 32.500 0.054 0.000 0.742 616 K HN 0.958 nan 8.250 nan 0.000 0.458 617 W N -0.392 120.918 121.300 0.017 0.000 3.256 617 W HA 0.196 4.855 4.660 -0.002 0.000 0.269 617 W C 0.740 177.270 176.519 0.019 0.000 1.310 617 W CA -0.113 57.241 57.345 0.016 0.000 1.673 617 W CB -0.182 29.287 29.460 0.014 0.000 1.115 617 W HN -0.164 nan 8.180 nan 0.000 0.686 618 L N 0.915 121.995 121.223 -0.239 0.000 2.664 618 L HA 0.239 4.578 4.340 -0.001 0.000 0.233 618 L C 2.786 179.607 176.870 -0.081 0.000 1.113 618 L CA -0.208 54.549 54.840 -0.139 0.000 0.896 618 L CB -0.423 41.482 42.059 -0.256 0.000 1.163 618 L HN -0.064 nan 8.230 nan 0.000 0.497 619 R N 0.961 121.415 120.500 -0.078 0.000 2.096 619 R HA -0.181 4.158 4.340 -0.001 0.000 0.240 619 R C 1.785 178.075 176.300 -0.015 0.000 1.139 619 R CA 1.609 57.681 56.100 -0.047 0.000 0.952 619 R CB 0.019 30.299 30.300 -0.033 0.000 0.854 619 R HN 0.331 nan 8.270 nan 0.000 0.436 620 E N 0.115 120.322 120.200 0.011 0.000 2.051 620 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 620 E C 1.928 178.539 176.600 0.018 0.000 0.991 620 E CA 1.301 57.713 56.400 0.019 0.000 0.799 620 E CB -0.378 29.344 29.700 0.036 0.000 0.748 620 E HN 0.376 nan 8.360 nan 0.000 0.449 621 A N 1.241 124.077 122.820 0.026 0.000 1.908 621 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 621 A C 2.336 179.931 177.584 0.018 0.000 1.181 621 A CA 1.385 53.441 52.037 0.031 0.000 0.627 621 A CB -0.704 18.321 19.000 0.042 0.000 0.818 621 A HN 0.200 nan 8.150 nan 0.000 0.445 622 I N -1.159 119.406 120.570 -0.008 0.000 2.546 622 I HA -0.158 4.011 4.170 -0.001 0.000 0.255 622 I C 2.450 178.550 176.117 -0.028 0.000 1.163 622 I CA 1.313 62.594 61.300 -0.031 0.000 1.457 622 I CB -0.128 37.833 38.000 -0.066 0.000 1.092 622 I HN 0.342 nan 8.210 nan 0.000 0.434 623 E N 0.658 120.847 120.200 -0.018 0.000 2.072 623 E HA -0.162 4.188 4.350 -0.001 0.000 0.191 623 E C 2.063 178.659 176.600 -0.008 0.000 0.985 623 E CA 1.663 58.053 56.400 -0.015 0.000 0.801 623 E CB -0.099 29.596 29.700 -0.008 0.000 0.750 623 E HN 0.291 nan 8.360 nan 0.000 0.452 624 T N 0.237 114.794 114.554 0.005 0.000 2.643 624 T HA -0.191 4.158 4.350 -0.001 0.000 0.264 624 T C 1.862 176.569 174.700 0.011 0.000 1.045 624 T CA 1.736 63.846 62.100 0.016 0.000 1.155 624 T CB -0.671 68.214 68.868 0.029 0.000 0.863 624 T HN 0.334 nan 8.240 nan 0.000 0.420 625 A N 1.102 123.928 122.820 0.010 0.000 1.917 625 A HA -0.109 4.210 4.320 -0.001 0.000 0.219 625 A C 2.324 179.873 177.584 -0.059 0.000 1.182 625 A CA 1.555 53.582 52.037 -0.018 0.000 0.633 625 A CB -0.940 18.068 19.000 0.013 0.000 0.819 625 A HN 0.558 nan 8.150 nan 0.000 0.448 626 I N -0.549 119.991 120.570 -0.050 0.000 2.226 626 I HA -0.239 3.930 4.170 -0.001 0.000 0.245 626 I C 2.292 178.375 176.117 -0.056 0.000 1.100 626 I CA 1.882 63.144 61.300 -0.063 0.000 1.374 626 I CB -0.443 37.525 38.000 -0.054 0.000 1.057 626 I HN 0.442 nan 8.210 nan 0.000 0.413 627 D N 0.926 121.307 120.400 -0.032 0.000 2.144 627 D HA -0.128 4.511 4.640 -0.001 0.000 0.199 627 D C 1.561 177.851 176.300 -0.017 0.000 0.984 627 D CA 1.316 55.304 54.000 -0.020 0.000 0.834 627 D CB -0.063 40.738 40.800 0.002 0.000 0.955 627 D HN 0.253 nan 8.370 nan 0.000 0.465 628 G N -0.399 108.405 108.800 0.006 0.000 4.486 628 G HA2 0.305 4.264 3.960 -0.001 0.000 0.306 628 G HA3 0.305 4.264 3.960 -0.001 0.000 0.306 628 G C 0.679 175.538 174.900 -0.069 0.000 1.331 628 G CA -0.169 44.965 45.100 0.057 0.000 1.113 628 G HN 0.299 nan 8.290 nan 0.000 0.594 629 I N -2.363 118.105 120.570 -0.170 0.000 3.444 629 I HA 0.110 4.279 4.170 -0.001 0.000 0.287 629 I C 1.787 177.721 176.117 -0.305 0.000 1.302 629 I CA 0.299 61.464 61.300 -0.226 0.000 1.368 629 I CB -0.345 37.547 38.000 -0.180 0.000 1.048 629 I HN 0.229 nan 8.210 nan 0.000 0.487 630 E N 1.376 121.285 120.200 -0.486 0.000 2.153 630 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 630 E C 0.998 177.221 176.600 -0.629 0.000 0.988 630 E CA 1.355 57.366 56.400 -0.648 0.000 0.811 630 E CB -0.398 28.703 29.700 -0.999 0.000 0.746 630 E HN 0.650 nan 8.360 nan 0.000 0.466 631 F N 0.581 120.452 119.950 -0.131 0.000 2.645 631 F HA 0.308 4.835 4.527 0.000 0.000 0.300 631 F C 0.866 176.538 175.800 -0.214 0.000 1.115 631 F CA -0.248 57.673 58.000 -0.131 0.000 1.355 631 F CB 0.121 39.059 39.000 -0.104 0.000 1.026 631 F HN -0.141 nan 8.300 nan 0.000 0.536 632 I N 0.000 120.451 120.570 -0.198 0.000 2.984 632 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 632 I CA 0.000 61.078 61.300 -0.370 0.000 1.566 632 I CB 0.000 37.617 38.000 -0.638 0.000 1.214 632 I HN 0.000 nan 8.210 nan 0.000 0.494