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 3hiy_1_A DATA FIRST_RESID 3 DATA SEQUENCE VAKREFIRGX XAHYRASLPP PEHSVVIHEL QKRVLDIGXL AVNKAHVELF DATA SEQUENCE GSHVSGFCTP HSDADISLTY RNFSPWLQGX ERVDEQNNKR XTRFGKEASA DATA SEQUENCE XGXEDVRYIR ARIPVVQFTD GVTGIHCDVS IGNIGGVENS KILCAIRQVF DATA SEQUENCE PDFYGAYIHL VKAWGKAREV IAPERSTFNS FTVTTXALXV LQELGLLPVF DATA SEQUENCE SKPTGEFGEL TVADAEXLLQ EFKLPPIYDS LHDDDEKLGE AVFFCLQRFA DATA SEQUENCE EYYAKYDFSA GTVSLIHPRR HRTVYERVVR RHLELLGSRK RLEWEKHIAE DATA SEQUENCE HKEDGPLDEN DFSASXQNET TQRPSNSPYV VEDFVNYVNC GRRVQASRVR DATA SEQUENCE HIQQEFNRLR EXLIDKESEL KFDEVFRESD TV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.110 176.094 0.026 0.000 1.182 3 V CA 0.000 62.308 62.300 0.014 0.000 1.235 3 V CB 0.000 31.834 31.823 0.018 0.000 1.184 4 A N 0.512 123.350 122.820 0.030 0.000 1.873 4 A HA -0.173 4.146 4.320 -0.003 0.000 0.215 4 A C 1.985 179.606 177.584 0.063 0.000 1.186 4 A CA 2.458 54.529 52.037 0.057 0.000 0.616 4 A CB -0.415 18.613 19.000 0.048 0.000 0.823 4 A HN 0.499 nan 8.150 nan 0.000 0.442 5 K N -0.429 119.964 120.400 -0.011 0.000 2.032 5 K HA -0.198 4.120 4.320 -0.003 0.000 0.209 5 K C 2.331 178.897 176.600 -0.057 0.000 1.048 5 K CA 1.697 57.922 56.287 -0.105 0.000 0.927 5 K CB -0.216 32.165 32.500 -0.199 0.000 0.712 5 K HN 0.418 nan 8.250 nan 0.000 0.441 6 R N 0.215 120.697 120.500 -0.031 0.000 2.152 6 R HA -0.119 4.219 4.340 -0.003 0.000 0.232 6 R C 1.746 178.058 176.300 0.021 0.000 1.117 6 R CA 1.301 57.392 56.100 -0.016 0.000 0.981 6 R CB 0.106 30.399 30.300 -0.012 0.000 0.870 6 R HN 0.186 nan 8.270 nan 0.000 0.451 7 E N -0.314 119.922 120.200 0.060 0.000 2.170 7 E HA -0.113 4.235 4.350 -0.003 0.000 0.191 7 E C 1.468 178.135 176.600 0.111 0.000 0.981 7 E CA 0.526 56.968 56.400 0.070 0.000 0.830 7 E CB -0.220 29.528 29.700 0.081 0.000 0.775 7 E HN 0.271 nan 8.360 nan 0.000 0.470 8 F N 1.432 121.406 119.950 0.041 0.000 2.051 8 F HA -0.179 4.346 4.527 -0.003 0.000 0.296 8 F C 2.192 178.053 175.800 0.102 0.000 1.122 8 F CA 1.438 59.518 58.000 0.134 0.000 1.201 8 F CB -0.299 38.788 39.000 0.145 0.000 0.978 8 F HN -0.084 nan 8.300 nan 0.000 0.472 9 I N 0.087 120.754 120.570 0.162 0.000 2.264 9 I HA -0.331 3.837 4.170 -0.003 0.000 0.248 9 I C 2.752 178.844 176.117 -0.040 0.000 1.111 9 I CA 1.325 62.659 61.300 0.057 0.000 1.382 9 I CB -0.534 37.480 38.000 0.022 0.000 1.060 9 I HN 0.160 nan 8.210 nan 0.000 0.418 10 R N 1.152 121.623 120.500 -0.049 0.000 2.070 10 R HA -0.090 4.248 4.340 -0.003 0.000 0.232 10 R C 1.416 177.613 176.300 -0.172 0.000 1.138 10 R CA 1.334 57.388 56.100 -0.076 0.000 0.936 10 R CB -0.750 29.519 30.300 -0.051 0.000 0.839 10 R HN 0.396 nan 8.270 nan 0.000 0.429 15 H N -0.474 118.461 119.070 -0.225 0.000 2.357 15 H HA -0.114 4.440 4.556 -0.003 0.000 0.301 15 H C 1.824 177.155 175.328 0.004 0.000 1.082 15 H CA 2.408 58.383 56.048 -0.122 0.000 1.342 15 H CB -0.524 29.142 29.762 -0.160 0.000 1.389 15 H HN 0.595 nan 8.280 nan 0.000 0.511 16 Y N 1.928 122.308 120.300 0.133 0.000 2.128 16 Y HA -0.172 4.376 4.550 -0.003 0.000 0.284 16 Y C 2.420 178.262 175.900 -0.097 0.000 1.154 16 Y CA 1.837 59.910 58.100 -0.046 0.000 1.149 16 Y CB -0.233 38.237 38.460 0.016 0.000 0.976 16 Y HN 0.010 nan 8.280 nan 0.000 0.505 17 R N 0.465 120.803 120.500 -0.271 0.000 2.200 17 R HA -0.064 4.275 4.340 -0.003 0.000 0.234 17 R C 2.055 178.190 176.300 -0.275 0.000 1.127 17 R CA 1.035 56.930 56.100 -0.341 0.000 0.989 17 R CB -1.033 29.194 30.300 -0.121 0.000 0.869 17 R HN 0.505 nan 8.270 nan 0.000 0.459 18 A N -0.347 122.361 122.820 -0.188 0.000 2.275 18 A HA 0.113 4.431 4.320 -0.003 0.000 0.212 18 A C 1.405 178.895 177.584 -0.157 0.000 1.201 18 A CA 0.287 52.235 52.037 -0.149 0.000 0.843 18 A CB 0.316 19.239 19.000 -0.129 0.000 0.873 18 A HN 0.123 nan 8.150 nan 0.000 0.492 19 S N -0.708 114.855 115.700 -0.229 0.000 2.578 19 S HA 0.313 4.781 4.470 -0.003 0.000 0.228 19 S C 0.304 174.715 174.600 -0.314 0.000 1.022 19 S CA -0.427 57.637 58.200 -0.226 0.000 0.967 19 S CB -0.021 63.040 63.200 -0.231 0.000 0.914 19 S HN 0.445 nan 8.310 nan 0.000 0.515 20 L N 3.486 124.482 121.223 -0.378 0.000 2.455 20 L HA 0.208 4.546 4.340 -0.003 0.000 0.272 20 L C -2.321 174.402 176.870 -0.244 0.000 1.174 20 L CA -1.742 52.906 54.840 -0.320 0.000 0.869 20 L CB -0.004 41.849 42.059 -0.343 0.000 1.130 20 L HN -0.058 nan 8.230 nan 0.000 0.474 21 P HA -0.016 nan 4.420 nan 0.000 0.261 21 P C -2.248 174.967 177.300 -0.141 0.000 1.173 21 P CA -0.585 62.328 63.100 -0.311 0.000 0.760 21 P CB -0.241 31.302 31.700 -0.261 0.000 0.783 22 P HA 0.055 nan 4.420 nan 0.000 0.271 22 P C -1.785 175.535 177.300 0.033 0.000 1.233 22 P CA -1.227 61.859 63.100 -0.024 0.000 0.789 22 P CB -0.271 31.427 31.700 -0.002 0.000 0.951 23 P HA -0.214 nan 4.420 nan 0.000 0.216 23 P C 1.229 178.560 177.300 0.052 0.000 1.154 23 P CA 1.794 64.913 63.100 0.031 0.000 0.865 23 P CB -0.150 31.559 31.700 0.016 0.000 0.789 24 E N -0.554 119.680 120.200 0.056 0.000 2.482 24 E HA -0.194 4.154 4.350 -0.003 0.000 0.196 24 E C 1.755 178.393 176.600 0.063 0.000 1.047 24 E CA 0.617 57.046 56.400 0.048 0.000 0.869 24 E CB -1.119 28.601 29.700 0.034 0.000 0.836 24 E HN 0.345 nan 8.360 nan 0.000 0.520 25 H N 1.390 120.462 119.070 0.004 0.000 2.421 25 H HA -0.042 4.513 4.556 -0.003 0.000 0.298 25 H C 2.191 177.530 175.328 0.018 0.000 1.087 25 H CA 1.904 57.959 56.048 0.011 0.000 1.330 25 H CB 0.033 29.806 29.762 0.019 0.000 1.388 25 H HN 0.174 nan 8.280 nan 0.000 0.526 26 S N -1.010 114.725 115.700 0.058 0.000 2.365 26 S HA -0.170 4.298 4.470 -0.003 0.000 0.225 26 S C 2.267 176.850 174.600 -0.029 0.000 1.039 26 S CA 1.599 59.806 58.200 0.012 0.000 1.033 26 S CB -0.695 62.522 63.200 0.028 0.000 0.887 26 S HN 0.294 nan 8.310 nan 0.000 0.447 27 V N 1.382 121.283 119.914 -0.022 0.000 2.343 27 V HA -0.115 4.003 4.120 -0.003 0.000 0.247 27 V C 2.505 178.592 176.094 -0.011 0.000 1.051 27 V CA 1.724 64.025 62.300 0.001 0.000 1.036 27 V CB -0.712 31.112 31.823 0.001 0.000 0.654 27 V HN 0.434 nan 8.190 nan 0.000 0.451 28 V N -0.116 119.742 119.914 -0.094 0.000 2.282 28 V HA -0.277 3.841 4.120 -0.003 0.000 0.249 28 V C 2.299 178.285 176.094 -0.180 0.000 1.057 28 V CA 1.997 64.211 62.300 -0.143 0.000 1.032 28 V CB -0.509 31.186 31.823 -0.213 0.000 0.645 28 V HN 0.396 nan 8.190 nan 0.000 0.447 29 I N -0.277 120.131 120.570 -0.270 0.000 2.315 29 I HA -0.197 3.971 4.170 -0.003 0.000 0.248 29 I C 2.390 178.441 176.117 -0.110 0.000 1.117 29 I CA 1.988 63.130 61.300 -0.264 0.000 1.404 29 I CB -1.354 36.441 38.000 -0.343 0.000 1.071 29 I HN 0.493 nan 8.210 nan 0.000 0.419 30 H N 1.413 120.406 119.070 -0.128 0.000 2.387 30 H HA -0.120 4.434 4.556 -0.003 0.000 0.299 30 H C 2.054 177.342 175.328 -0.067 0.000 1.090 30 H CA 1.748 57.749 56.048 -0.079 0.000 1.332 30 H CB 0.276 30.004 29.762 -0.056 0.000 1.386 30 H HN 0.216 nan 8.280 nan 0.000 0.516 31 E N 0.040 120.176 120.200 -0.106 0.000 2.072 31 E HA -0.111 4.237 4.350 -0.003 0.000 0.190 31 E C 2.324 178.843 176.600 -0.134 0.000 0.982 31 E CA 0.736 57.053 56.400 -0.138 0.000 0.803 31 E CB -0.320 29.350 29.700 -0.050 0.000 0.755 31 E HN 0.410 nan 8.360 nan 0.000 0.453 32 L N 1.855 123.011 121.223 -0.111 0.000 2.043 32 L HA -0.248 4.090 4.340 -0.003 0.000 0.212 32 L C 2.211 179.036 176.870 -0.075 0.000 1.075 32 L CA 1.858 56.650 54.840 -0.081 0.000 0.752 32 L CB -0.484 41.515 42.059 -0.099 0.000 0.891 32 L HN 0.069 nan 8.230 nan 0.000 0.432 33 Q N -0.668 119.059 119.800 -0.123 0.000 2.084 33 Q HA -0.252 4.086 4.340 -0.003 0.000 0.202 33 Q C 2.277 178.201 176.000 -0.126 0.000 0.978 33 Q CA 1.938 57.672 55.803 -0.115 0.000 0.844 33 Q CB -0.128 28.525 28.738 -0.143 0.000 0.898 33 Q HN 0.557 nan 8.270 nan 0.000 0.426 34 K N 0.225 120.506 120.400 -0.198 0.000 2.057 34 K HA -0.130 4.189 4.320 -0.003 0.000 0.207 34 K C 2.132 178.672 176.600 -0.100 0.000 1.049 34 K CA 0.927 57.111 56.287 -0.172 0.000 0.931 34 K CB -0.032 32.335 32.500 -0.221 0.000 0.714 34 K HN 0.077 nan 8.250 nan 0.000 0.440 35 R N 0.352 120.802 120.500 -0.084 0.000 2.066 35 R HA -0.098 4.240 4.340 -0.003 0.000 0.232 35 R C 2.224 178.492 176.300 -0.052 0.000 1.131 35 R CA 1.264 57.322 56.100 -0.071 0.000 0.955 35 R CB -0.253 30.011 30.300 -0.060 0.000 0.851 35 R HN 0.017 nan 8.270 nan 0.000 0.432 36 V N 1.321 121.248 119.914 0.023 0.000 2.407 36 V HA -0.229 3.889 4.120 -0.003 0.000 0.248 36 V C 2.174 178.346 176.094 0.130 0.000 1.055 36 V CA 1.358 63.742 62.300 0.141 0.000 1.049 36 V CB -0.443 31.527 31.823 0.244 0.000 0.662 36 V HN 0.277 nan 8.190 nan 0.000 0.455 37 L N 0.335 121.583 121.223 0.041 0.000 2.093 37 L HA -0.120 4.218 4.340 -0.003 0.000 0.208 37 L C 2.040 178.914 176.870 0.008 0.000 1.085 37 L CA 1.928 56.783 54.840 0.025 0.000 0.755 37 L CB -0.856 41.181 42.059 -0.036 0.000 0.904 37 L HN 0.266 nan 8.230 nan 0.000 0.435 38 D N -0.122 120.256 120.400 -0.037 0.000 2.097 38 D HA -0.195 4.443 4.640 -0.003 0.000 0.195 38 D C 2.283 178.523 176.300 -0.100 0.000 0.989 38 D CA 2.004 55.965 54.000 -0.065 0.000 0.827 38 D CB -0.153 40.596 40.800 -0.084 0.000 0.966 38 D HN 0.438 nan 8.370 nan 0.000 0.456 39 I N 1.201 121.670 120.570 -0.169 0.000 2.163 39 I HA -0.125 4.043 4.170 -0.003 0.000 0.243 39 I C 1.827 177.809 176.117 -0.225 0.000 1.085 39 I CA 0.883 61.980 61.300 -0.338 0.000 1.347 39 I CB -0.710 36.889 38.000 -0.669 0.000 1.044 39 I HN -0.066 nan 8.210 nan 0.000 0.408 43 A N 0.452 123.269 122.820 -0.005 0.000 1.973 43 A HA 0.531 4.849 4.320 -0.003 0.000 0.210 43 A C 0.697 178.285 177.584 0.006 0.000 1.200 43 A CA 1.134 53.177 52.037 0.011 0.000 0.707 43 A CB 0.360 19.411 19.000 0.084 0.000 0.862 43 A HN 0.153 nan 8.150 nan 0.000 0.461 44 V N -2.428 117.506 119.914 0.034 0.000 3.102 44 V HA 0.622 4.740 4.120 -0.003 0.000 0.312 44 V C -1.301 174.827 176.094 0.057 0.000 1.135 44 V CA -1.416 60.892 62.300 0.013 0.000 1.022 44 V CB 1.398 33.230 31.823 0.014 0.000 1.056 44 V HN 0.255 nan 8.190 nan 0.000 0.436 45 N N 1.909 120.652 118.700 0.072 0.000 2.518 45 N HA 0.403 5.141 4.740 -0.003 0.000 0.283 45 N C -0.329 175.265 175.510 0.141 0.000 1.119 45 N CA -0.462 52.644 53.050 0.093 0.000 0.983 45 N CB 0.520 39.059 38.487 0.086 0.000 1.139 45 N HN 0.802 nan 8.380 nan 0.000 0.465 46 K N -0.143 120.325 120.400 0.112 0.000 3.148 46 K HA -0.226 4.092 4.320 -0.003 0.000 0.267 46 K C -0.780 175.909 176.600 0.148 0.000 0.996 46 K CA 0.267 56.625 56.287 0.119 0.000 0.737 46 K CB -1.281 31.287 32.500 0.113 0.000 1.308 46 K HN 0.777 nan 8.250 nan 0.000 0.470 47 A N 1.507 124.409 122.820 0.138 0.000 2.565 47 A HA 0.034 4.352 4.320 -0.003 0.000 0.237 47 A C 0.217 177.898 177.584 0.160 0.000 1.053 47 A CA 0.548 52.673 52.037 0.146 0.000 0.755 47 A CB 0.125 19.195 19.000 0.118 0.000 0.980 47 A HN 0.460 nan 8.150 nan 0.000 0.506 48 H N 1.466 120.551 119.070 0.024 0.000 2.771 48 H HA 0.578 5.132 4.556 -0.003 0.000 0.361 48 H C -2.015 173.298 175.328 -0.026 0.000 1.108 48 H CA -0.488 55.557 56.048 -0.005 0.000 1.201 48 H CB 1.840 31.584 29.762 -0.029 0.000 1.681 48 H HN 0.411 nan 8.280 nan 0.000 0.534 49 V N 4.964 124.597 119.914 -0.468 0.000 2.487 49 V HA 0.264 4.382 4.120 -0.003 0.000 0.298 49 V C -0.341 175.562 176.094 -0.318 0.000 1.028 49 V CA -0.557 61.588 62.300 -0.258 0.000 0.860 49 V CB 1.822 33.575 31.823 -0.118 0.000 0.991 49 V HN 0.760 nan 8.190 nan 0.000 0.427 50 E N 3.357 123.493 120.200 -0.108 0.000 2.246 50 E HA 0.503 4.851 4.350 -0.003 0.000 0.266 50 E C -1.483 175.183 176.600 0.110 0.000 0.880 50 E CA -0.846 55.547 56.400 -0.011 0.000 0.762 50 E CB 2.165 31.907 29.700 0.071 0.000 1.180 50 E HN 0.518 nan 8.360 nan 0.000 0.416 51 L N 5.069 126.354 121.223 0.103 0.000 2.397 51 L HA 0.380 4.719 4.340 -0.003 0.000 0.271 51 L C -0.728 176.318 176.870 0.292 0.000 1.148 51 L CA 0.449 55.370 54.840 0.135 0.000 0.825 51 L CB 0.167 42.265 42.059 0.064 0.000 1.117 51 L HN 0.526 nan 8.230 nan 0.000 0.456 52 F N 1.648 121.599 119.950 0.003 0.000 3.084 52 F HA 0.954 5.479 4.527 -0.003 0.000 0.336 52 F C 0.495 176.321 175.800 0.045 0.000 1.230 52 F CA -0.615 57.391 58.000 0.011 0.000 0.993 52 F CB 0.082 39.064 39.000 -0.029 0.000 1.496 52 F HN 0.836 nan 8.300 nan 0.000 0.522 53 G N 0.607 109.417 108.800 0.016 0.000 2.642 53 G HA2 -0.109 3.849 3.960 -0.003 0.000 0.231 53 G HA3 -0.109 3.849 3.960 -0.003 0.000 0.231 53 G C 0.606 175.534 174.900 0.046 0.000 1.338 53 G CA 0.755 45.822 45.100 -0.055 0.000 0.883 53 G HN 1.830 nan 8.290 nan 0.000 0.570 54 S N -1.479 114.232 115.700 0.018 0.000 2.399 54 S HA -0.140 4.328 4.470 -0.003 0.000 0.231 54 S C 1.697 176.269 174.600 -0.046 0.000 1.022 54 S CA 2.146 60.357 58.200 0.018 0.000 0.983 54 S CB -0.437 62.768 63.200 0.009 0.000 0.803 54 S HN 0.828 nan 8.310 nan 0.000 0.480 55 H N 0.234 119.332 119.070 0.047 0.000 2.518 55 H HA 0.099 4.653 4.556 -0.003 0.000 0.289 55 H C 1.835 177.188 175.328 0.042 0.000 1.051 55 H CA 1.291 57.373 56.048 0.057 0.000 1.280 55 H CB 0.005 29.798 29.762 0.050 0.000 1.380 55 H HN 0.270 nan 8.280 nan 0.000 0.566 56 V N -0.390 119.603 119.914 0.131 0.000 2.492 56 V HA -0.155 3.964 4.120 -0.003 0.000 0.241 56 V C 2.332 178.445 176.094 0.031 0.000 1.041 56 V CA 1.435 63.793 62.300 0.096 0.000 1.057 56 V CB -0.050 31.847 31.823 0.124 0.000 0.711 56 V HN 0.546 nan 8.190 nan 0.000 0.468 57 S N 0.559 116.265 115.700 0.009 0.000 2.399 57 S HA -0.001 4.468 4.470 -0.003 0.000 0.231 57 S C 1.823 176.220 174.600 -0.339 0.000 1.022 57 S CA 1.365 59.487 58.200 -0.130 0.000 0.983 57 S CB -0.192 63.000 63.200 -0.014 0.000 0.803 57 S HN 1.276 nan 8.310 nan 0.000 0.480 58 G N 0.213 108.904 108.800 -0.182 0.000 2.176 58 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.253 58 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.253 58 G C 0.005 174.832 174.900 -0.121 0.000 0.979 58 G CA 0.125 45.131 45.100 -0.157 0.000 0.641 58 G HN 0.535 nan 8.290 nan 0.000 0.530 59 F N 2.106 122.095 119.950 0.065 0.000 2.783 59 F HA 0.451 4.976 4.527 -0.003 0.000 0.338 59 F C 1.664 177.482 175.800 0.031 0.000 1.178 59 F CA -0.755 57.288 58.000 0.072 0.000 1.343 59 F CB -0.921 38.121 39.000 0.069 0.000 1.496 59 F HN 0.486 nan 8.300 nan 0.000 0.583 60 C N -1.500 117.861 119.300 0.102 0.000 2.529 60 C HA 0.923 5.381 4.460 -0.003 0.000 0.329 60 C C 0.506 175.475 174.990 -0.034 0.000 1.194 60 C CA -0.725 58.270 59.018 -0.040 0.000 1.779 60 C CB 0.992 28.547 27.740 -0.308 0.000 2.322 60 C HN 0.558 nan 8.230 nan 0.000 0.500 61 T N -1.925 112.614 114.554 -0.026 0.000 2.936 61 T HA 0.656 5.004 4.350 -0.003 0.000 0.282 61 T C -1.786 172.818 174.700 -0.161 0.000 1.003 61 T CA -1.383 60.690 62.100 -0.044 0.000 1.005 61 T CB 1.351 70.299 68.868 0.134 0.000 1.097 61 T HN 0.600 nan 8.240 nan 0.000 0.532 62 P HA 0.033 nan 4.420 nan 0.000 0.242 62 P C 0.662 177.781 177.300 -0.301 0.000 1.197 62 P CA 0.719 63.599 63.100 -0.366 0.000 0.765 62 P CB -0.103 31.324 31.700 -0.455 0.000 0.936 63 H N -1.534 117.571 119.070 0.059 0.000 2.551 63 H HA 0.246 4.800 4.556 -0.003 0.000 0.271 63 H C 0.531 175.912 175.328 0.089 0.000 0.984 63 H CA -0.014 56.082 56.048 0.079 0.000 1.164 63 H CB 0.022 29.822 29.762 0.063 0.000 1.437 63 H HN 0.074 nan 8.280 nan 0.000 0.550 64 S N 2.655 118.435 115.700 0.135 0.000 2.562 64 S HA 0.016 4.484 4.470 -0.003 0.000 0.281 64 S C 0.590 175.315 174.600 0.208 0.000 1.333 64 S CA -0.477 57.772 58.200 0.081 0.000 1.052 64 S CB 0.854 63.983 63.200 -0.119 0.000 0.884 64 S HN 0.434 nan 8.310 nan 0.000 0.506 65 D N 0.808 121.311 120.400 0.172 0.000 2.393 65 D HA 0.414 5.052 4.640 -0.003 0.000 0.246 65 D C -0.333 176.110 176.300 0.238 0.000 1.275 65 D CA -0.719 53.402 54.000 0.202 0.000 0.979 65 D CB 0.452 41.369 40.800 0.195 0.000 1.101 65 D HN 0.482 nan 8.370 nan 0.000 0.505 66 A N 0.415 123.270 122.820 0.059 0.000 2.291 66 A HA 0.353 4.671 4.320 -0.003 0.000 0.311 66 A C -0.854 176.614 177.584 -0.194 0.000 1.224 66 A CA -0.907 51.110 52.037 -0.034 0.000 0.821 66 A CB 0.498 19.398 19.000 -0.167 0.000 1.172 66 A HN 0.494 nan 8.150 nan 0.000 0.494 67 D N 2.752 122.966 120.400 -0.311 0.000 2.280 67 D HA 0.456 5.095 4.640 -0.003 0.000 0.243 67 D C -0.653 175.321 176.300 -0.542 0.000 1.129 67 D CA 0.414 54.009 54.000 -0.675 0.000 0.848 67 D CB 1.695 41.669 40.800 -1.376 0.000 1.107 67 D HN 0.412 nan 8.370 nan 0.000 0.471 68 I N 1.070 121.530 120.570 -0.183 0.000 2.466 68 I HA 0.082 4.250 4.170 -0.003 0.000 0.289 68 I C 0.092 176.371 176.117 0.270 0.000 1.026 68 I CA -0.626 60.728 61.300 0.089 0.000 1.078 68 I CB 2.142 40.130 38.000 -0.020 0.000 1.249 68 I HN 0.133 nan 8.210 nan 0.000 0.429 69 S N 6.619 122.485 115.700 0.276 0.000 2.438 69 S HA 0.549 5.018 4.470 -0.003 0.000 0.293 69 S C -0.792 173.753 174.600 -0.092 0.000 1.141 69 S CA -0.521 57.684 58.200 0.010 0.000 1.080 69 S CB 0.575 63.656 63.200 -0.197 0.000 0.978 69 S HN 0.452 nan 8.310 nan 0.000 0.479 70 L N 6.486 127.608 121.223 -0.169 0.000 2.282 70 L HA 0.726 5.065 4.340 -0.003 0.000 0.288 70 L C 0.124 176.849 176.870 -0.242 0.000 1.033 70 L CA 0.268 55.002 54.840 -0.176 0.000 0.807 70 L CB 1.521 43.429 42.059 -0.252 0.000 1.209 70 L HN 0.829 nan 8.230 nan 0.000 0.423 71 T N 1.331 115.768 114.554 -0.195 0.000 2.907 71 T HA 0.788 5.137 4.350 -0.003 0.000 0.290 71 T C -0.713 173.963 174.700 -0.039 0.000 1.066 71 T CA -0.495 61.364 62.100 -0.400 0.000 1.012 71 T CB 1.652 70.148 68.868 -0.619 0.000 1.184 71 T HN 0.618 nan 8.240 nan 0.000 0.522 72 Y N -1.873 118.427 120.300 0.000 0.000 2.840 72 Y HA 0.693 5.241 4.550 -0.003 0.000 0.324 72 Y C -0.178 175.792 175.900 0.117 0.000 1.378 72 Y CA -1.814 56.327 58.100 0.068 0.000 1.077 72 Y CB 0.811 39.308 38.460 0.061 0.000 1.361 72 Y HN 0.814 nan 8.280 nan 0.000 0.459 73 R N 1.751 122.450 120.500 0.331 0.000 2.489 73 R HA 0.093 4.431 4.340 -0.003 0.000 0.287 73 R C -0.409 176.045 176.300 0.256 0.000 1.053 73 R CA 0.669 56.900 56.100 0.218 0.000 1.036 73 R CB -0.181 30.229 30.300 0.183 0.000 0.966 73 R HN 0.942 nan 8.270 nan 0.000 0.432 74 N N 2.181 120.963 118.700 0.137 0.000 2.714 74 N HA -0.289 4.449 4.740 -0.003 0.000 0.250 74 N C -0.479 175.054 175.510 0.039 0.000 1.117 74 N CA 1.177 54.294 53.050 0.111 0.000 0.719 74 N CB -1.582 37.005 38.487 0.165 0.000 1.081 74 N HN 0.507 nan 8.380 nan 0.000 0.557 75 F N 1.497 121.249 119.950 -0.329 0.000 2.572 75 F HA 0.310 4.836 4.527 -0.003 0.000 0.370 75 F C 0.642 176.292 175.800 -0.250 0.000 1.103 75 F CA -0.081 57.549 58.000 -0.616 0.000 1.286 75 F CB 0.729 39.102 39.000 -1.046 0.000 1.105 75 F HN 0.008 nan 8.300 nan 0.000 0.583 76 S N 7.148 122.025 115.700 -1.371 0.000 2.619 76 S HA 0.453 4.921 4.470 -0.003 0.000 0.280 76 S C -1.884 171.878 174.600 -1.396 0.000 1.150 76 S CA -1.363 56.162 58.200 -1.125 0.000 0.978 76 S CB 1.670 64.694 63.200 -0.294 0.000 1.041 76 S HN 0.502 nan 8.310 nan 0.000 0.485 77 P HA -0.004 nan 4.420 nan 0.000 0.220 77 P C 0.565 177.475 177.300 -0.651 0.000 1.148 77 P CA 1.032 63.596 63.100 -0.892 0.000 0.803 77 P CB -0.133 30.981 31.700 -0.977 0.000 0.782 78 W N -0.497 120.731 121.300 -0.120 0.000 2.770 78 W HA 0.186 4.844 4.660 -0.003 0.000 0.256 78 W C 1.886 178.539 176.519 0.223 0.000 1.291 78 W CA -0.135 57.240 57.345 0.051 0.000 1.396 78 W CB -1.040 28.471 29.460 0.085 0.000 1.114 78 W HN -0.177 nan 8.180 nan 0.000 0.637 79 L N 0.867 122.192 121.223 0.169 0.000 2.591 79 L HA 0.047 4.385 4.340 -0.003 0.000 0.228 79 L C 1.596 178.433 176.870 -0.055 0.000 1.133 79 L CA 0.222 55.050 54.840 -0.020 0.000 0.880 79 L CB -0.648 41.268 42.059 -0.238 0.000 1.033 79 L HN 0.023 nan 8.230 nan 0.000 0.450 80 Q N 1.506 121.343 119.800 0.061 0.000 2.330 80 Q HA 0.349 4.687 4.340 -0.003 0.000 0.279 80 Q C 0.263 176.386 176.000 0.206 0.000 1.024 80 Q CA 0.986 56.832 55.803 0.070 0.000 0.900 80 Q CB 0.737 29.506 28.738 0.052 0.000 1.221 80 Q HN 0.299 nan 8.270 nan 0.000 0.396 84 R N 1.334 121.764 120.500 -0.118 0.000 2.115 84 R HA 0.081 4.419 4.340 -0.003 0.000 0.230 84 R C 2.185 178.412 176.300 -0.121 0.000 1.111 84 R CA 1.461 57.508 56.100 -0.087 0.000 0.976 84 R CB -0.458 29.817 30.300 -0.040 0.000 0.870 84 R HN 0.226 nan 8.270 nan 0.000 0.445 85 V N 1.301 121.089 119.914 -0.211 0.000 2.535 85 V HA -0.122 3.997 4.120 -0.003 0.000 0.246 85 V C 1.613 177.645 176.094 -0.102 0.000 1.045 85 V CA 1.410 63.590 62.300 -0.200 0.000 1.058 85 V CB -0.344 31.273 31.823 -0.343 0.000 0.689 85 V HN 0.097 nan 8.190 nan 0.000 0.461 86 D N 0.165 120.506 120.400 -0.097 0.000 2.133 86 D HA -0.201 4.437 4.640 -0.003 0.000 0.195 86 D C 2.204 178.498 176.300 -0.010 0.000 0.997 86 D CA 1.475 55.455 54.000 -0.032 0.000 0.840 86 D CB -0.043 40.740 40.800 -0.027 0.000 0.947 86 D HN 0.352 nan 8.370 nan 0.000 0.452 87 E N 0.482 120.667 120.200 -0.025 0.000 2.072 87 E HA -0.137 4.211 4.350 -0.003 0.000 0.190 87 E C 1.967 178.556 176.600 -0.018 0.000 0.982 87 E CA 0.847 57.242 56.400 -0.008 0.000 0.803 87 E CB -0.250 29.442 29.700 -0.013 0.000 0.755 87 E HN 0.182 nan 8.360 nan 0.000 0.453 88 Q N 0.243 120.017 119.800 -0.044 0.000 2.077 88 Q HA -0.180 4.158 4.340 -0.003 0.000 0.206 88 Q C 1.747 177.692 176.000 -0.092 0.000 0.989 88 Q CA 2.058 57.819 55.803 -0.070 0.000 0.853 88 Q CB -0.148 28.541 28.738 -0.081 0.000 0.907 88 Q HN 0.208 nan 8.270 nan 0.000 0.418 89 N N 0.045 118.710 118.700 -0.058 0.000 2.188 89 N HA -0.148 4.591 4.740 -0.003 0.000 0.184 89 N C 1.336 176.829 175.510 -0.028 0.000 1.018 89 N CA 1.353 54.374 53.050 -0.048 0.000 0.858 89 N CB -0.523 37.993 38.487 0.050 0.000 0.989 89 N HN 0.367 nan 8.380 nan 0.000 0.426 90 N N 1.368 120.087 118.700 0.032 0.000 2.120 90 N HA -0.171 4.568 4.740 -0.003 0.000 0.188 90 N C 1.544 177.068 175.510 0.023 0.000 1.024 90 N CA 1.277 54.398 53.050 0.118 0.000 0.852 90 N CB -0.026 38.554 38.487 0.154 0.000 1.003 90 N HN 0.205 nan 8.380 nan 0.000 0.424 91 K N 0.138 120.529 120.400 -0.014 0.000 2.097 91 K HA -0.064 4.254 4.320 -0.003 0.000 0.205 91 K C 0.640 177.181 176.600 -0.098 0.000 1.050 91 K CA 0.473 56.734 56.287 -0.043 0.000 0.938 91 K CB 0.061 32.536 32.500 -0.041 0.000 0.718 91 K HN 0.160 nan 8.250 nan 0.000 0.442 95 R N 0.341 120.791 120.500 -0.084 0.000 2.096 95 R HA 0.062 4.400 4.340 -0.003 0.000 0.235 95 R C 2.139 178.407 176.300 -0.053 0.000 1.127 95 R CA 1.604 57.670 56.100 -0.057 0.000 0.968 95 R CB -0.344 29.927 30.300 -0.049 0.000 0.861 95 R HN 0.337 nan 8.270 nan 0.000 0.440 96 F N 0.471 120.330 119.950 -0.152 0.000 2.069 96 F HA -0.126 4.399 4.527 -0.003 0.000 0.298 96 F C 2.115 177.847 175.800 -0.113 0.000 1.113 96 F CA 2.043 59.969 58.000 -0.123 0.000 1.214 96 F CB -0.790 38.142 39.000 -0.114 0.000 0.978 96 F HN 0.115 nan 8.300 nan 0.000 0.474 97 G N 0.454 109.283 108.800 0.049 0.000 2.476 97 G HA2 -0.288 3.671 3.960 -0.003 0.000 0.218 97 G HA3 -0.288 3.671 3.960 -0.003 0.000 0.218 97 G C 1.744 176.591 174.900 -0.090 0.000 1.164 97 G CA 1.036 46.143 45.100 0.013 0.000 0.768 97 G HN 0.226 nan 8.290 nan 0.000 0.560 98 K N 0.452 120.797 120.400 -0.093 0.000 2.103 98 K HA 0.018 4.337 4.320 -0.003 0.000 0.204 98 K C 2.305 178.812 176.600 -0.155 0.000 1.052 98 K CA 0.721 56.952 56.287 -0.094 0.000 0.945 98 K CB -0.167 32.296 32.500 -0.062 0.000 0.722 98 K HN 0.300 nan 8.250 nan 0.000 0.443 99 E N 0.737 120.804 120.200 -0.222 0.000 2.216 99 E HA -0.027 4.321 4.350 -0.003 0.000 0.192 99 E C 1.912 178.296 176.600 -0.360 0.000 0.988 99 E CA 0.655 56.895 56.400 -0.265 0.000 0.834 99 E CB -0.056 29.479 29.700 -0.274 0.000 0.772 99 E HN 0.221 nan 8.360 nan 0.000 0.479 100 A N 1.188 123.723 122.820 -0.476 0.000 1.872 100 A HA -0.111 4.208 4.320 -0.003 0.000 0.214 100 A C 2.487 179.839 177.584 -0.387 0.000 1.187 100 A CA 1.534 53.226 52.037 -0.574 0.000 0.614 100 A CB -0.441 18.137 19.000 -0.703 0.000 0.826 100 A HN 0.173 nan 8.150 nan 0.000 0.442 101 S N 0.331 115.882 115.700 -0.248 0.000 2.370 101 S HA 0.092 4.561 4.470 -0.003 0.000 0.226 101 S C 1.447 175.959 174.600 -0.148 0.000 1.033 101 S CA 0.711 58.818 58.200 -0.156 0.000 1.011 101 S CB -0.651 62.495 63.200 -0.090 0.000 0.852 101 S HN 0.843 nan 8.310 nan 0.000 0.457 107 D N -0.348 120.113 120.400 0.102 0.000 2.751 107 D HA -0.142 4.496 4.640 -0.003 0.000 0.233 107 D C 0.038 176.437 176.300 0.166 0.000 1.149 107 D CA 0.747 54.821 54.000 0.123 0.000 0.682 107 D CB -1.565 39.318 40.800 0.137 0.000 1.068 107 D HN 0.108 nan 8.370 nan 0.000 0.429 108 V N 0.343 120.347 119.914 0.149 0.000 2.529 108 V HA 0.100 4.218 4.120 -0.003 0.000 0.292 108 V C 1.077 177.275 176.094 0.173 0.000 1.028 108 V CA 0.600 63.014 62.300 0.190 0.000 1.074 108 V CB 0.738 32.619 31.823 0.097 0.000 0.958 108 V HN 0.092 nan 8.190 nan 0.000 0.481 109 R N 3.598 124.227 120.500 0.215 0.000 2.514 109 R HA 0.346 4.684 4.340 -0.003 0.000 0.296 109 R C -1.561 174.896 176.300 0.262 0.000 1.012 109 R CA -0.762 55.453 56.100 0.192 0.000 0.897 109 R CB 1.836 32.225 30.300 0.150 0.000 1.184 109 R HN 0.681 nan 8.270 nan 0.000 0.440 110 Y N 5.576 125.932 120.300 0.093 0.000 2.404 110 Y HA 0.432 4.981 4.550 -0.003 0.000 0.344 110 Y C -0.798 175.138 175.900 0.059 0.000 0.970 110 Y CA -1.448 56.704 58.100 0.085 0.000 1.180 110 Y CB 0.509 39.017 38.460 0.081 0.000 1.138 110 Y HN 0.454 nan 8.280 nan 0.000 0.510 111 I N 6.964 127.586 120.570 0.087 0.000 2.321 111 I HA 0.434 4.602 4.170 -0.003 0.000 0.291 111 I C 0.193 176.196 176.117 -0.190 0.000 0.998 111 I CA -0.882 60.362 61.300 -0.093 0.000 1.227 111 I CB 0.993 39.002 38.000 0.015 0.000 1.368 111 I HN 0.301 nan 8.210 nan 0.000 0.466 112 R N 5.385 125.703 120.500 -0.302 0.000 2.248 112 R HA 0.691 5.029 4.340 -0.003 0.000 0.337 112 R C -0.403 175.850 176.300 -0.079 0.000 1.106 112 R CA -0.082 55.889 56.100 -0.214 0.000 0.959 112 R CB 1.000 31.148 30.300 -0.253 0.000 1.075 112 R HN 0.891 nan 8.270 nan 0.000 0.480 113 A N 2.088 124.895 122.820 -0.021 0.000 2.583 113 A HA 0.394 4.713 4.320 -0.003 0.000 0.299 113 A C 0.418 178.010 177.584 0.014 0.000 1.258 113 A CA -0.669 51.366 52.037 -0.003 0.000 0.682 113 A CB 0.857 19.860 19.000 0.004 0.000 1.332 113 A HN 0.601 nan 8.150 nan 0.000 0.485 114 R N -0.439 120.070 120.500 0.015 0.000 2.387 114 R HA 0.115 4.453 4.340 -0.003 0.000 0.203 114 R C -0.678 175.636 176.300 0.023 0.000 1.121 114 R CA 0.986 57.097 56.100 0.018 0.000 1.129 114 R CB -0.625 29.685 30.300 0.017 0.000 0.905 114 R HN 0.476 nan 8.270 nan 0.000 0.477 115 I N 0.133 120.722 120.570 0.031 0.000 2.538 115 I HA 0.075 4.243 4.170 -0.003 0.000 0.248 115 I C -2.833 173.321 176.117 0.062 0.000 1.403 115 I CA -1.560 59.763 61.300 0.039 0.000 1.312 115 I CB 1.620 39.639 38.000 0.032 0.000 1.684 115 I HN -0.156 nan 8.210 nan 0.000 0.417 116 P HA 0.132 nan 4.420 nan 0.000 0.261 116 P C -0.882 176.516 177.300 0.164 0.000 1.203 116 P CA 0.337 63.534 63.100 0.162 0.000 0.767 116 P CB 0.885 32.704 31.700 0.198 0.000 0.785 117 V N 5.202 125.236 119.914 0.201 0.000 2.876 117 V HA 0.497 4.616 4.120 -0.003 0.000 0.312 117 V C -0.944 175.280 176.094 0.216 0.000 1.085 117 V CA -0.890 61.493 62.300 0.138 0.000 0.945 117 V CB 2.743 34.620 31.823 0.090 0.000 1.017 117 V HN 0.090 nan 8.190 nan 0.000 0.428 118 V N 6.224 126.217 119.914 0.132 0.000 2.487 118 V HA 0.545 4.664 4.120 -0.003 0.000 0.298 118 V C -0.420 175.762 176.094 0.147 0.000 1.028 118 V CA -0.534 61.897 62.300 0.218 0.000 0.860 118 V CB 1.672 33.669 31.823 0.290 0.000 0.991 118 V HN 0.938 nan 8.190 nan 0.000 0.427 119 Q N 4.687 124.582 119.800 0.159 0.000 2.312 119 Q HA 0.782 5.120 4.340 -0.003 0.000 0.263 119 Q C -1.200 174.866 176.000 0.109 0.000 0.995 119 Q CA -0.494 55.315 55.803 0.010 0.000 0.853 119 Q CB 2.877 31.713 28.738 0.163 0.000 1.300 119 Q HN 0.757 nan 8.270 nan 0.000 0.448 120 F N -2.532 117.359 119.950 -0.098 0.000 2.686 120 F HA 0.574 5.100 4.527 -0.003 0.000 0.311 120 F C -0.885 174.849 175.800 -0.110 0.000 1.128 120 F CA -1.113 56.863 58.000 -0.041 0.000 0.946 120 F CB 1.301 40.298 39.000 -0.006 0.000 1.336 120 F HN 0.149 nan 8.300 nan 0.000 0.457 121 T N 1.386 116.107 114.554 0.278 0.000 2.744 121 T HA 0.197 4.546 4.350 -0.003 0.000 0.291 121 T C -0.835 174.057 174.700 0.320 0.000 0.957 121 T CA -0.182 62.046 62.100 0.214 0.000 1.002 121 T CB 0.583 69.561 68.868 0.182 0.000 0.919 121 T HN 0.730 nan 8.240 nan 0.000 0.468 122 D N 2.409 122.980 120.400 0.284 0.000 2.487 122 D HA 0.105 4.743 4.640 -0.003 0.000 0.243 122 D C 1.464 177.835 176.300 0.117 0.000 1.154 122 D CA 0.203 54.353 54.000 0.250 0.000 0.876 122 D CB 0.590 41.487 40.800 0.163 0.000 1.161 122 D HN 0.601 nan 8.370 nan 0.000 0.478 123 G N 2.370 111.201 108.800 0.052 0.000 2.625 123 G HA2 -0.078 3.880 3.960 -0.003 0.000 0.214 123 G HA3 -0.078 3.880 3.960 -0.003 0.000 0.214 123 G C 1.170 176.078 174.900 0.012 0.000 1.132 123 G CA 0.471 45.580 45.100 0.015 0.000 0.782 123 G HN 0.445 nan 8.290 nan 0.000 0.538 124 V N 0.239 120.163 119.914 0.017 0.000 2.627 124 V HA 0.034 4.152 4.120 -0.003 0.000 0.239 124 V C 2.730 178.836 176.094 0.020 0.000 1.077 124 V CA 2.023 64.328 62.300 0.009 0.000 1.103 124 V CB 0.273 32.093 31.823 -0.005 0.000 0.802 124 V HN 0.499 nan 8.190 nan 0.000 0.482 125 T N -3.417 111.155 114.554 0.030 0.000 2.985 125 T HA 0.357 4.705 4.350 -0.003 0.000 0.254 125 T C 1.570 176.305 174.700 0.059 0.000 1.021 125 T CA 1.124 63.245 62.100 0.035 0.000 0.957 125 T CB 0.993 69.871 68.868 0.017 0.000 1.047 125 T HN 0.942 nan 8.240 nan 0.000 0.511 126 G N 1.854 110.695 108.800 0.069 0.000 2.234 126 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.260 126 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.260 126 G C 0.152 175.116 174.900 0.106 0.000 0.987 126 G CA 0.098 45.251 45.100 0.088 0.000 0.625 126 G HN 0.686 nan 8.290 nan 0.000 0.532 127 I N 2.107 122.732 120.570 0.092 0.000 2.845 127 I HA 0.002 4.171 4.170 -0.003 0.000 0.296 127 I C 1.299 177.457 176.117 0.069 0.000 1.216 127 I CA -0.067 61.289 61.300 0.093 0.000 1.438 127 I CB 0.351 38.373 38.000 0.037 0.000 1.342 127 I HN 0.239 nan 8.210 nan 0.000 0.577 128 H N 6.242 125.319 119.070 0.011 0.000 2.610 128 H HA 0.271 4.826 4.556 -0.003 0.000 0.336 128 H C -1.144 174.085 175.328 -0.165 0.000 1.087 128 H CA -0.409 55.606 56.048 -0.056 0.000 1.405 128 H CB 1.027 30.772 29.762 -0.029 0.000 1.460 128 H HN 0.593 nan 8.280 nan 0.000 0.538 129 C N 4.484 123.083 119.300 -1.168 0.000 2.408 129 C HA 0.208 4.666 4.460 -0.003 0.000 0.321 129 C C -0.188 174.226 174.990 -0.961 0.000 1.245 129 C CA -0.761 57.655 59.018 -1.004 0.000 1.523 129 C CB 1.099 28.047 27.740 -1.320 0.000 2.178 129 C HN 0.782 nan 8.230 nan 0.000 0.488 130 D N 1.733 121.837 120.400 -0.494 0.000 2.471 130 D HA 0.579 5.218 4.640 -0.003 0.000 0.245 130 D C -0.961 175.223 176.300 -0.193 0.000 1.116 130 D CA 0.015 53.867 54.000 -0.247 0.000 0.853 130 D CB 1.434 42.173 40.800 -0.101 0.000 1.123 130 D HN 0.300 nan 8.370 nan 0.000 0.540 131 V N 3.069 122.894 119.914 -0.148 0.000 2.417 131 V HA 0.677 4.796 4.120 -0.003 0.000 0.291 131 V C 0.009 176.038 176.094 -0.108 0.000 1.024 131 V CA -0.647 61.568 62.300 -0.142 0.000 0.861 131 V CB 1.459 33.140 31.823 -0.236 0.000 0.985 131 V HN 0.679 nan 8.190 nan 0.000 0.436 132 S N 4.400 120.057 115.700 -0.072 0.000 2.595 132 S HA 0.733 5.201 4.470 -0.003 0.000 0.281 132 S C -0.803 173.730 174.600 -0.112 0.000 1.117 132 S CA -0.862 57.307 58.200 -0.051 0.000 0.873 132 S CB 1.830 65.045 63.200 0.025 0.000 1.108 132 S HN 0.456 nan 8.310 nan 0.000 0.477 133 I N 2.008 122.522 120.570 -0.093 0.000 2.396 133 I HA 0.428 4.597 4.170 -0.003 0.000 0.289 133 I C 1.203 177.194 176.117 -0.210 0.000 1.056 133 I CA 0.347 61.571 61.300 -0.127 0.000 1.365 133 I CB 0.339 38.360 38.000 0.034 0.000 1.407 133 I HN 1.204 nan 8.210 nan 0.000 0.509 134 G N 4.972 113.484 108.800 -0.479 0.000 2.314 134 G HA2 -0.302 3.657 3.960 -0.003 0.000 0.292 134 G HA3 -0.302 3.657 3.960 -0.003 0.000 0.292 134 G C 0.382 175.113 174.900 -0.282 0.000 1.059 134 G CA -0.200 44.534 45.100 -0.610 0.000 0.982 134 G HN 0.779 nan 8.290 nan 0.000 0.505 135 N N 0.598 119.091 118.700 -0.345 0.000 3.193 135 N HA 0.095 4.833 4.740 -0.003 0.000 0.312 135 N C 1.942 177.154 175.510 -0.497 0.000 1.261 135 N CA -0.410 52.388 53.050 -0.419 0.000 1.208 135 N CB -0.153 37.981 38.487 -0.588 0.000 1.471 135 N HN 0.354 nan 8.380 nan 0.000 0.548 136 I N -0.044 120.339 120.570 -0.312 0.000 2.208 136 I HA -0.161 4.008 4.170 -0.003 0.000 0.245 136 I C 2.384 178.344 176.117 -0.262 0.000 1.097 136 I CA 0.919 62.070 61.300 -0.249 0.000 1.363 136 I CB -1.611 36.297 38.000 -0.153 0.000 1.051 136 I HN 0.314 nan 8.210 nan 0.000 0.413 137 G N 0.756 109.399 108.800 -0.263 0.000 2.442 137 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.219 137 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.219 137 G C 1.758 176.453 174.900 -0.341 0.000 1.141 137 G CA 0.929 45.872 45.100 -0.262 0.000 0.763 137 G HN 0.495 nan 8.290 nan 0.000 0.554 138 G N 0.280 108.793 108.800 -0.479 0.000 2.408 138 G HA2 -0.083 3.875 3.960 -0.003 0.000 0.217 138 G HA3 -0.083 3.875 3.960 -0.003 0.000 0.217 138 G C 1.775 176.428 174.900 -0.411 0.000 1.150 138 G CA 1.113 45.905 45.100 -0.514 0.000 0.776 138 G HN 0.315 nan 8.290 nan 0.000 0.542 139 V N 0.944 120.530 119.914 -0.546 0.000 2.255 139 V HA -0.154 3.965 4.120 -0.003 0.000 0.247 139 V C 2.850 178.896 176.094 -0.080 0.000 1.051 139 V CA 2.079 64.237 62.300 -0.236 0.000 1.018 139 V CB -0.345 31.343 31.823 -0.225 0.000 0.641 139 V HN 0.290 nan 8.190 nan 0.000 0.445 140 E N 1.283 121.424 120.200 -0.098 0.000 2.047 140 E HA -0.182 4.166 4.350 -0.003 0.000 0.191 140 E C 2.018 178.642 176.600 0.041 0.000 0.987 140 E CA 1.631 58.019 56.400 -0.019 0.000 0.799 140 E CB -0.731 28.958 29.700 -0.019 0.000 0.752 140 E HN 0.864 nan 8.360 nan 0.000 0.449 141 N N 0.222 118.918 118.700 -0.007 0.000 2.512 141 N HA -0.035 4.703 4.740 -0.003 0.000 0.183 141 N C 1.443 177.095 175.510 0.237 0.000 1.073 141 N CA 0.902 54.032 53.050 0.133 0.000 0.911 141 N CB -0.241 38.085 38.487 -0.267 0.000 0.964 141 N HN -0.148 nan 8.380 nan 0.000 0.447 142 S N 0.245 116.030 115.700 0.142 0.000 2.414 142 S HA 0.061 4.529 4.470 -0.003 0.000 0.227 142 S C 1.540 176.223 174.600 0.138 0.000 1.022 142 S CA 0.552 58.860 58.200 0.181 0.000 0.958 142 S CB -0.048 63.277 63.200 0.207 0.000 0.797 142 S HN 0.378 nan 8.310 nan 0.000 0.493 143 K N 1.162 121.627 120.400 0.109 0.000 2.103 143 K HA 0.137 4.455 4.320 -0.003 0.000 0.204 143 K C 1.805 178.445 176.600 0.067 0.000 1.052 143 K CA 0.885 57.218 56.287 0.077 0.000 0.945 143 K CB -0.196 32.342 32.500 0.062 0.000 0.722 143 K HN 0.292 nan 8.250 nan 0.000 0.443 144 I N 0.945 121.571 120.570 0.093 0.000 2.226 144 I HA -0.288 3.880 4.170 -0.003 0.000 0.245 144 I C 2.008 178.128 176.117 0.006 0.000 1.100 144 I CA 1.210 62.520 61.300 0.017 0.000 1.374 144 I CB -0.226 37.772 38.000 -0.005 0.000 1.057 144 I HN 0.139 nan 8.210 nan 0.000 0.413 145 L N -0.033 121.270 121.223 0.134 0.000 2.093 145 L HA -0.261 4.077 4.340 -0.003 0.000 0.208 145 L C 2.884 179.754 176.870 -0.000 0.000 1.085 145 L CA 1.122 56.060 54.840 0.163 0.000 0.755 145 L CB -0.669 41.599 42.059 0.348 0.000 0.904 145 L HN 0.530 nan 8.230 nan 0.000 0.435 146 C N 0.387 119.672 119.300 -0.026 0.000 2.436 146 C HA -0.124 4.334 4.460 -0.003 0.000 0.277 146 C C 3.135 178.089 174.990 -0.060 0.000 1.241 146 C CA 0.822 59.783 59.018 -0.095 0.000 1.721 146 C CB -0.728 26.994 27.740 -0.029 0.000 2.043 146 C HN 0.542 nan 8.230 nan 0.000 0.472 147 A N 0.532 123.344 122.820 -0.014 0.000 1.948 147 A HA -0.126 4.193 4.320 -0.003 0.000 0.220 147 A C 2.146 179.724 177.584 -0.010 0.000 1.177 147 A CA 2.186 54.226 52.037 0.005 0.000 0.636 147 A CB -0.771 18.242 19.000 0.021 0.000 0.815 147 A HN 0.722 nan 8.150 nan 0.000 0.449 148 I N -1.298 119.244 120.570 -0.046 0.000 2.202 148 I HA -0.242 3.926 4.170 -0.003 0.000 0.242 148 I C 2.700 178.695 176.117 -0.204 0.000 1.091 148 I CA 1.679 62.901 61.300 -0.130 0.000 1.368 148 I CB -0.310 37.628 38.000 -0.104 0.000 1.058 148 I HN 0.380 nan 8.210 nan 0.000 0.410 149 R N 0.957 121.399 120.500 -0.097 0.000 2.105 149 R HA -0.235 4.103 4.340 -0.003 0.000 0.239 149 R C 2.225 178.612 176.300 0.145 0.000 1.135 149 R CA 1.646 57.743 56.100 -0.006 0.000 0.967 149 R CB -0.139 29.931 30.300 -0.383 0.000 0.861 149 R HN 0.454 nan 8.270 nan 0.000 0.442 150 Q N -0.254 119.596 119.800 0.084 0.000 2.226 150 Q HA -0.115 4.224 4.340 -0.003 0.000 0.204 150 Q C 2.091 178.237 176.000 0.243 0.000 0.975 150 Q CA 1.476 57.368 55.803 0.148 0.000 0.866 150 Q CB 0.064 28.856 28.738 0.089 0.000 0.915 150 Q HN 0.225 nan 8.270 nan 0.000 0.440 151 V N 0.244 120.316 119.914 0.263 0.000 2.313 151 V HA -0.237 3.881 4.120 -0.003 0.000 0.253 151 V C 1.071 177.528 176.094 0.605 0.000 1.070 151 V CA 1.714 64.261 62.300 0.411 0.000 1.057 151 V CB -0.331 31.772 31.823 0.465 0.000 0.653 151 V HN 0.422 nan 8.190 nan 0.000 0.450 152 F N -0.759 119.532 119.950 0.568 0.000 3.508 152 F HA 0.295 4.820 4.527 -0.003 0.000 0.414 152 F C -2.424 173.660 175.800 0.475 0.000 1.119 152 F CA -1.501 56.788 58.000 0.482 0.000 1.383 152 F CB 1.283 40.518 39.000 0.391 0.000 2.460 152 F HN 0.055 nan 8.300 nan 0.000 0.737 153 P HA -0.176 nan 4.420 nan 0.000 0.216 153 P C 0.974 178.529 177.300 0.425 0.000 1.153 153 P CA 1.553 64.948 63.100 0.493 0.000 0.858 153 P CB 0.301 32.215 31.700 0.356 0.000 0.789 154 D N -2.154 118.525 120.400 0.465 0.000 2.219 154 D HA -0.110 4.529 4.640 -0.003 0.000 0.205 154 D C 1.615 177.805 176.300 -0.183 0.000 0.970 154 D CA 0.679 54.821 54.000 0.236 0.000 0.851 154 D CB -0.682 40.351 40.800 0.387 0.000 0.943 154 D HN 0.127 nan 8.370 nan 0.000 0.488 155 F N 0.489 120.030 119.950 -0.681 0.000 2.074 155 F HA -0.181 4.344 4.527 -0.002 0.000 0.293 155 F C 1.947 177.487 175.800 -0.433 0.000 1.116 155 F CA 1.285 58.748 58.000 -0.895 0.000 1.212 155 F CB -0.690 37.354 39.000 -1.593 0.000 0.998 155 F HN -0.120 nan 8.300 nan 0.000 0.471 156 Y N 0.684 120.795 120.300 -0.314 0.000 2.200 156 Y HA 0.009 4.557 4.550 -0.003 0.000 0.290 156 Y C 2.818 178.734 175.900 0.026 0.000 1.137 156 Y CA 1.291 59.292 58.100 -0.166 0.000 1.163 156 Y CB -1.392 37.191 38.460 0.205 0.000 0.988 156 Y HN 0.165 nan 8.280 nan 0.000 0.518 157 G N -0.240 108.751 108.800 0.319 0.000 2.446 157 G HA2 -0.278 3.681 3.960 -0.003 0.000 0.217 157 G HA3 -0.278 3.681 3.960 -0.003 0.000 0.217 157 G C 1.937 176.776 174.900 -0.101 0.000 1.168 157 G CA 1.317 46.614 45.100 0.328 0.000 0.771 157 G HN 0.486 nan 8.290 nan 0.000 0.551 158 A N -0.015 122.425 122.820 -0.634 0.000 1.858 158 A HA -0.020 4.299 4.320 -0.003 0.000 0.216 158 A C 2.220 179.617 177.584 -0.312 0.000 1.190 158 A CA 1.802 53.319 52.037 -0.867 0.000 0.617 158 A CB -0.851 17.628 19.000 -0.868 0.000 0.827 158 A HN 0.486 nan 8.150 nan 0.000 0.443 159 Y N 0.891 120.912 120.300 -0.464 0.000 2.053 159 Y HA -0.268 4.281 4.550 -0.002 0.000 0.277 159 Y C 2.090 177.767 175.900 -0.372 0.000 1.159 159 Y CA 1.975 59.813 58.100 -0.436 0.000 1.125 159 Y CB -0.320 37.740 38.460 -0.667 0.000 0.969 159 Y HN 0.243 nan 8.280 nan 0.000 0.492 160 I N 0.176 120.454 120.570 -0.487 0.000 2.208 160 I HA -0.324 3.844 4.170 -0.003 0.000 0.245 160 I C 2.443 178.352 176.117 -0.347 0.000 1.097 160 I CA 2.162 63.083 61.300 -0.631 0.000 1.363 160 I CB -1.764 35.642 38.000 -0.989 0.000 1.051 160 I HN 0.417 nan 8.210 nan 0.000 0.413 161 H N 1.386 120.344 119.070 -0.187 0.000 2.289 161 H HA -0.167 4.387 4.556 -0.003 0.000 0.296 161 H C 2.202 177.492 175.328 -0.064 0.000 1.091 161 H CA 1.947 57.972 56.048 -0.037 0.000 1.274 161 H CB -0.326 29.524 29.762 0.147 0.000 1.364 161 H HN 0.238 nan 8.280 nan 0.000 0.490 162 L N -0.925 120.181 121.223 -0.196 0.000 2.156 162 L HA -0.109 4.229 4.340 -0.003 0.000 0.208 162 L C 2.601 179.480 176.870 0.014 0.000 1.095 162 L CA 0.690 55.496 54.840 -0.056 0.000 0.770 162 L CB -0.250 41.874 42.059 0.108 0.000 0.914 162 L HN 0.192 nan 8.230 nan 0.000 0.439 163 V N 0.040 119.785 119.914 -0.280 0.000 2.358 163 V HA -0.282 3.836 4.120 -0.003 0.000 0.246 163 V C 2.485 178.561 176.094 -0.030 0.000 1.047 163 V CA 1.765 63.884 62.300 -0.302 0.000 1.035 163 V CB -0.343 30.955 31.823 -0.875 0.000 0.658 163 V HN 0.404 nan 8.190 nan 0.000 0.452 164 K N -0.103 120.203 120.400 -0.156 0.000 2.007 164 K HA -0.061 4.258 4.320 -0.003 0.000 0.206 164 K C 2.356 178.910 176.600 -0.077 0.000 1.047 164 K CA 1.349 57.573 56.287 -0.105 0.000 0.937 164 K CB -0.509 31.927 32.500 -0.105 0.000 0.718 164 K HN 0.426 nan 8.250 nan 0.000 0.438 165 A N 1.215 123.944 122.820 -0.153 0.000 1.884 165 A HA -0.247 4.071 4.320 -0.003 0.000 0.219 165 A C 1.960 179.630 177.584 0.145 0.000 1.197 165 A CA 1.932 53.935 52.037 -0.056 0.000 0.637 165 A CB -1.206 17.631 19.000 -0.273 0.000 0.827 165 A HN 0.648 nan 8.150 nan 0.000 0.450 166 W N 0.479 121.791 121.300 0.019 0.000 2.311 166 W HA -0.141 4.518 4.660 -0.002 0.000 0.326 166 W C 2.251 178.654 176.519 -0.194 0.000 1.239 166 W CA 2.659 59.846 57.345 -0.263 0.000 1.258 166 W CB -0.906 28.293 29.460 -0.435 0.000 1.165 166 W HN 0.249 nan 8.180 nan 0.000 0.466 167 G N 0.395 108.968 108.800 -0.378 0.000 2.446 167 G HA2 -0.304 3.655 3.960 -0.003 0.000 0.217 167 G HA3 -0.304 3.655 3.960 -0.003 0.000 0.217 167 G C 1.517 176.141 174.900 -0.460 0.000 1.168 167 G CA 1.396 46.078 45.100 -0.698 0.000 0.771 167 G HN 0.340 nan 8.290 nan 0.000 0.551 168 K N 0.480 120.738 120.400 -0.237 0.000 1.973 168 K HA 0.020 4.338 4.320 -0.003 0.000 0.212 168 K C 2.997 179.494 176.600 -0.172 0.000 1.047 168 K CA 1.136 57.331 56.287 -0.155 0.000 0.937 168 K CB -0.417 32.042 32.500 -0.069 0.000 0.721 168 K HN 0.222 nan 8.250 nan 0.000 0.440 169 A N 1.451 124.188 122.820 -0.138 0.000 1.958 169 A HA -0.195 4.123 4.320 -0.003 0.000 0.221 169 A C 1.803 179.261 177.584 -0.210 0.000 1.178 169 A CA 1.622 53.589 52.037 -0.116 0.000 0.642 169 A CB -0.328 18.662 19.000 -0.017 0.000 0.816 169 A HN 0.150 nan 8.150 nan 0.000 0.453 170 R N -0.841 119.416 120.500 -0.406 0.000 2.359 170 R HA 0.171 4.509 4.340 -0.003 0.000 0.231 170 R C -0.117 175.976 176.300 -0.344 0.000 0.913 170 R CA 0.426 56.245 56.100 -0.468 0.000 1.075 170 R CB -0.684 29.066 30.300 -0.916 0.000 1.087 170 R HN 0.731 nan 8.270 nan 0.000 0.515 171 E N -0.668 119.372 120.200 -0.266 0.000 2.791 171 E HA -0.181 4.167 4.350 -0.003 0.000 0.271 171 E C 0.671 177.158 176.600 -0.187 0.000 1.044 171 E CA 0.503 56.813 56.400 -0.150 0.000 0.814 171 E CB -1.457 28.222 29.700 -0.034 0.000 1.400 171 E HN 0.042 nan 8.360 nan 0.000 0.423 172 V N -0.363 119.307 119.914 -0.406 0.000 2.446 172 V HA -0.068 4.051 4.120 -0.003 0.000 0.244 172 V C 1.255 177.256 176.094 -0.155 0.000 1.039 172 V CA 1.472 63.532 62.300 -0.399 0.000 1.045 172 V CB -0.019 31.365 31.823 -0.732 0.000 0.681 172 V HN 0.229 nan 8.190 nan 0.000 0.459 173 I N 1.668 122.143 120.570 -0.158 0.000 2.276 173 I HA 0.500 4.669 4.170 -0.003 0.000 0.290 173 I C 0.088 176.162 176.117 -0.072 0.000 1.109 173 I CA 0.148 61.417 61.300 -0.051 0.000 1.229 173 I CB 0.512 38.480 38.000 -0.055 0.000 1.452 173 I HN 0.151 nan 8.210 nan 0.000 0.497 174 A N 8.330 131.115 122.820 -0.059 0.000 2.984 174 A HA 0.507 4.825 4.320 -0.003 0.000 0.320 174 A C -2.004 175.552 177.584 -0.046 0.000 1.142 174 A CA -1.082 50.919 52.037 -0.061 0.000 0.772 174 A CB 0.344 19.298 19.000 -0.077 0.000 1.195 174 A HN 0.338 nan 8.150 nan 0.000 0.459 175 P HA -0.246 nan 4.420 nan 0.000 0.210 175 P C 1.004 178.288 177.300 -0.027 0.000 1.185 175 P CA 1.257 64.350 63.100 -0.011 0.000 0.924 175 P CB 0.212 31.916 31.700 0.007 0.000 0.786 176 E N -0.467 119.714 120.200 -0.031 0.000 2.526 176 E HA -0.134 4.215 4.350 -0.003 0.000 0.205 176 E C 0.889 177.463 176.600 -0.045 0.000 1.104 176 E CA 0.270 56.648 56.400 -0.036 0.000 0.899 176 E CB -0.157 29.519 29.700 -0.040 0.000 0.838 176 E HN 0.201 nan 8.360 nan 0.000 0.564 177 R N -0.900 119.569 120.500 -0.052 0.000 2.629 177 R HA 0.052 4.390 4.340 -0.003 0.000 0.408 177 R C 0.413 176.670 176.300 -0.071 0.000 1.057 177 R CA 0.733 56.796 56.100 -0.063 0.000 1.119 177 R CB 0.701 30.958 30.300 -0.072 0.000 1.403 177 R HN 0.168 nan 8.270 nan 0.000 0.576 178 S N -2.208 113.452 115.700 -0.066 0.000 2.931 178 S HA -0.225 4.243 4.470 -0.003 0.000 0.271 178 S C 0.601 175.126 174.600 -0.125 0.000 1.309 178 S CA 1.381 59.535 58.200 -0.077 0.000 1.181 178 S CB -2.015 61.143 63.200 -0.070 0.000 1.435 178 S HN 0.482 nan 8.310 nan 0.000 0.670 179 T N -1.148 113.317 114.554 -0.148 0.000 2.886 179 T HA 0.802 5.150 4.350 -0.003 0.000 0.259 179 T C 0.329 174.871 174.700 -0.263 0.000 1.125 179 T CA -0.655 61.272 62.100 -0.288 0.000 0.988 179 T CB -0.194 68.522 68.868 -0.254 0.000 2.203 179 T HN 0.185 nan 8.240 nan 0.000 0.552 180 F N 2.691 122.562 119.950 -0.131 0.000 2.368 180 F HA 0.545 5.071 4.527 -0.003 0.000 0.315 180 F C 0.888 176.641 175.800 -0.077 0.000 1.145 180 F CA -1.111 56.813 58.000 -0.126 0.000 1.095 180 F CB 0.432 39.330 39.000 -0.170 0.000 1.286 180 F HN 0.763 nan 8.300 nan 0.000 0.530 181 N N -1.850 116.974 118.700 0.208 0.000 2.483 181 N HA 0.290 5.028 4.740 -0.003 0.000 0.285 181 N C 0.156 175.721 175.510 0.091 0.000 1.210 181 N CA -0.539 52.584 53.050 0.121 0.000 0.931 181 N CB 0.891 39.453 38.487 0.124 0.000 1.220 181 N HN 0.326 nan 8.380 nan 0.000 0.542 182 S N -0.610 115.135 115.700 0.075 0.000 2.380 182 S HA -0.190 4.278 4.470 -0.003 0.000 0.229 182 S C 1.146 175.781 174.600 0.059 0.000 1.043 182 S CA 1.392 59.622 58.200 0.050 0.000 1.038 182 S CB -0.727 62.514 63.200 0.068 0.000 0.872 182 S HN 0.591 nan 8.310 nan 0.000 0.456 183 F N 2.290 122.233 119.950 -0.012 0.000 2.206 183 F HA -0.068 4.458 4.527 -0.003 0.000 0.298 183 F C 2.341 178.111 175.800 -0.051 0.000 1.090 183 F CA 1.447 59.441 58.000 -0.009 0.000 1.323 183 F CB -0.937 38.066 39.000 0.005 0.000 1.028 183 F HN 0.070 nan 8.300 nan 0.000 0.492 184 T N 0.160 114.617 114.554 -0.161 0.000 2.720 184 T HA -0.165 4.184 4.350 -0.003 0.000 0.268 184 T C 2.140 176.544 174.700 -0.493 0.000 1.037 184 T CA 1.712 63.597 62.100 -0.358 0.000 1.144 184 T CB -0.639 68.099 68.868 -0.217 0.000 0.864 184 T HN 0.159 nan 8.240 nan 0.000 0.444 185 V N 1.391 121.086 119.914 -0.366 0.000 2.488 185 V HA -0.132 3.987 4.120 -0.003 0.000 0.246 185 V C 2.767 178.703 176.094 -0.263 0.000 1.046 185 V CA 1.756 63.871 62.300 -0.308 0.000 1.053 185 V CB -1.024 30.721 31.823 -0.130 0.000 0.679 185 V HN 0.520 nan 8.190 nan 0.000 0.458 186 T N -0.208 114.174 114.554 -0.286 0.000 2.699 186 T HA -0.148 4.201 4.350 -0.003 0.000 0.268 186 T C 1.136 175.662 174.700 -0.289 0.000 1.036 186 T CA 1.604 63.514 62.100 -0.316 0.000 1.147 186 T CB -0.282 68.437 68.868 -0.248 0.000 0.862 186 T HN 0.518 nan 8.240 nan 0.000 0.446 193 L N 0.312 121.478 121.223 -0.094 0.000 2.141 193 L HA -0.154 4.185 4.340 -0.003 0.000 0.209 193 L C 2.458 179.297 176.870 -0.052 0.000 1.094 193 L CA 1.925 56.729 54.840 -0.061 0.000 0.763 193 L CB -0.428 41.620 42.059 -0.019 0.000 0.908 193 L HN 0.469 nan 8.230 nan 0.000 0.437 194 Q N -0.115 119.629 119.800 -0.093 0.000 2.061 194 Q HA -0.205 4.133 4.340 -0.003 0.000 0.204 194 Q C 2.045 178.002 176.000 -0.072 0.000 0.984 194 Q CA 1.324 57.062 55.803 -0.109 0.000 0.846 194 Q CB -0.059 28.613 28.738 -0.111 0.000 0.902 194 Q HN 0.467 nan 8.270 nan 0.000 0.421 195 E N 0.427 120.569 120.200 -0.096 0.000 2.274 195 E HA -0.089 4.260 4.350 -0.003 0.000 0.194 195 E C 1.799 178.399 176.600 0.001 0.000 0.996 195 E CA 0.652 57.023 56.400 -0.047 0.000 0.840 195 E CB 0.129 29.781 29.700 -0.081 0.000 0.772 195 E HN 0.406 nan 8.360 nan 0.000 0.491 196 L N -0.400 120.823 121.223 0.000 0.000 2.558 196 L HA 0.125 4.463 4.340 -0.003 0.000 0.225 196 L C 1.293 178.210 176.870 0.079 0.000 1.128 196 L CA 0.412 55.291 54.840 0.065 0.000 0.868 196 L CB -0.025 42.095 42.059 0.102 0.000 1.006 196 L HN 0.170 nan 8.230 nan 0.000 0.454 197 G N 0.392 109.230 108.800 0.064 0.000 2.147 197 G HA2 -0.275 3.684 3.960 -0.003 0.000 0.244 197 G HA3 -0.275 3.684 3.960 -0.003 0.000 0.244 197 G C 0.532 175.566 174.900 0.224 0.000 1.005 197 G CA 0.149 45.318 45.100 0.115 0.000 0.713 197 G HN 0.333 nan 8.290 nan 0.000 0.515 198 L N -1.303 120.027 121.223 0.179 0.000 2.808 198 L HA 0.617 4.956 4.340 -0.003 0.000 0.246 198 L C 0.373 177.386 176.870 0.239 0.000 1.153 198 L CA -0.063 54.934 54.840 0.261 0.000 0.956 198 L CB 0.569 42.704 42.059 0.125 0.000 1.270 198 L HN 0.260 nan 8.230 nan 0.000 0.528 199 L N -0.100 120.997 121.223 -0.211 0.000 2.582 199 L HA 0.599 4.938 4.340 -0.003 0.000 0.257 199 L C -2.763 173.572 176.870 -0.891 0.000 0.974 199 L CA -1.287 53.069 54.840 -0.805 0.000 0.851 199 L CB 2.489 44.364 42.059 -0.306 0.000 1.424 199 L HN -0.282 nan 8.230 nan 0.000 0.412 200 P HA 0.285 nan 4.420 nan 0.000 0.282 200 P C -1.127 175.713 177.300 -0.768 0.000 1.259 200 P CA -0.355 62.309 63.100 -0.726 0.000 0.826 200 P CB 1.482 32.766 31.700 -0.694 0.000 1.064 201 V N 3.010 122.639 119.914 -0.476 0.000 2.408 201 V HA 0.098 4.216 4.120 -0.003 0.000 0.267 201 V C 0.458 176.335 176.094 -0.361 0.000 1.047 201 V CA -0.013 62.089 62.300 -0.330 0.000 0.937 201 V CB -0.719 31.008 31.823 -0.159 0.000 0.999 201 V HN 0.348 nan 8.190 nan 0.000 0.472 202 F N 3.484 123.385 119.950 -0.081 0.000 2.666 202 F HA 0.108 4.633 4.527 -0.003 0.000 0.362 202 F C 1.934 177.736 175.800 0.003 0.000 1.190 202 F CA -0.086 57.881 58.000 -0.055 0.000 1.328 202 F CB -0.225 38.716 39.000 -0.098 0.000 1.682 202 F HN 0.632 nan 8.300 nan 0.000 0.623 203 S N -0.768 114.980 115.700 0.079 0.000 2.515 203 S HA -0.076 4.392 4.470 -0.003 0.000 0.231 203 S C 0.962 175.627 174.600 0.109 0.000 0.987 203 S CA 0.223 58.463 58.200 0.067 0.000 0.936 203 S CB -0.118 63.065 63.200 -0.028 0.000 0.766 203 S HN 0.502 nan 8.310 nan 0.000 0.528 204 K N 2.712 123.185 120.400 0.122 0.000 2.762 204 K HA 0.340 4.658 4.320 -0.003 0.000 0.180 204 K C -2.925 173.762 176.600 0.144 0.000 1.067 204 K CA -2.139 54.221 56.287 0.122 0.000 0.973 204 K CB 1.090 33.641 32.500 0.085 0.000 1.290 204 K HN 0.226 nan 8.250 nan 0.000 0.604 205 P HA 0.069 nan 4.420 nan 0.000 0.272 205 P C -0.062 177.332 177.300 0.157 0.000 1.230 205 P CA 0.030 63.236 63.100 0.177 0.000 0.788 205 P CB 1.270 33.105 31.700 0.225 0.000 0.949 206 T N -3.160 111.475 114.554 0.136 0.000 3.475 206 T HA 0.324 4.673 4.350 -0.003 0.000 0.310 206 T C 0.739 175.497 174.700 0.096 0.000 0.963 206 T CA -0.372 61.792 62.100 0.107 0.000 0.985 206 T CB -0.594 68.324 68.868 0.083 0.000 1.198 206 T HN 0.480 nan 8.240 nan 0.000 0.508 207 G N 0.740 109.619 108.800 0.132 0.000 2.594 207 G HA2 0.286 4.245 3.960 -0.003 0.000 0.243 207 G HA3 0.286 4.245 3.960 -0.003 0.000 0.243 207 G C 0.670 175.606 174.900 0.060 0.000 1.229 207 G CA -0.430 44.749 45.100 0.133 0.000 0.843 207 G HN 0.400 nan 8.290 nan 0.000 0.578 208 E N 0.026 120.173 120.200 -0.089 0.000 2.219 208 E HA -0.158 4.190 4.350 -0.003 0.000 0.198 208 E C 0.729 177.001 176.600 -0.547 0.000 0.998 208 E CA 1.241 57.383 56.400 -0.430 0.000 0.818 208 E CB -0.103 29.101 29.700 -0.826 0.000 0.741 208 E HN 0.549 nan 8.360 nan 0.000 0.477 209 F N -1.221 118.848 119.950 0.198 0.000 2.735 209 F HA 0.338 4.864 4.527 -0.003 0.000 0.304 209 F C 1.249 177.295 175.800 0.409 0.000 1.119 209 F CA 0.200 58.344 58.000 0.239 0.000 1.280 209 F CB 1.063 40.197 39.000 0.222 0.000 0.994 209 F HN -0.036 nan 8.300 nan 0.000 0.520 210 G N 0.178 109.214 108.800 0.393 0.000 2.162 210 G HA2 -0.308 3.651 3.960 -0.003 0.000 0.260 210 G HA3 -0.308 3.651 3.960 -0.003 0.000 0.260 210 G C 0.035 175.257 174.900 0.536 0.000 0.976 210 G CA 0.285 45.635 45.100 0.417 0.000 0.655 210 G HN 0.381 nan 8.290 nan 0.000 0.533 211 E N -0.252 120.211 120.200 0.439 0.000 2.345 211 E HA 0.666 5.015 4.350 -0.003 0.000 0.259 211 E C 0.385 177.068 176.600 0.137 0.000 1.117 211 E CA -1.239 55.256 56.400 0.159 0.000 0.913 211 E CB 0.796 30.534 29.700 0.063 0.000 1.057 211 E HN 0.376 nan 8.360 nan 0.000 0.432 212 L N 1.483 122.745 121.223 0.064 0.000 2.416 212 L HA 0.286 4.624 4.340 -0.003 0.000 0.272 212 L C -0.032 176.897 176.870 0.098 0.000 1.161 212 L CA 0.389 55.288 54.840 0.098 0.000 0.845 212 L CB 0.557 42.663 42.059 0.078 0.000 1.119 212 L HN 0.806 nan 8.230 nan 0.000 0.464 213 T N 0.989 115.596 114.554 0.089 0.000 2.952 213 T HA 0.370 4.718 4.350 -0.003 0.000 0.286 213 T C 1.260 175.994 174.700 0.057 0.000 1.024 213 T CA -0.559 61.590 62.100 0.081 0.000 1.029 213 T CB 1.327 70.246 68.868 0.084 0.000 1.094 213 T HN 0.309 nan 8.240 nan 0.000 0.515 214 V N 1.686 121.634 119.914 0.055 0.000 2.324 214 V HA -0.199 3.919 4.120 -0.003 0.000 0.250 214 V C 3.117 179.240 176.094 0.047 0.000 1.060 214 V CA 2.576 64.902 62.300 0.042 0.000 1.042 214 V CB -1.619 30.233 31.823 0.048 0.000 0.650 214 V HN 1.082 nan 8.190 nan 0.000 0.450 215 A N -0.258 122.596 122.820 0.056 0.000 1.902 215 A HA -0.258 4.060 4.320 -0.003 0.000 0.217 215 A C 2.009 179.637 177.584 0.074 0.000 1.181 215 A CA 1.983 54.057 52.037 0.061 0.000 0.623 215 A CB -0.615 18.419 19.000 0.058 0.000 0.818 215 A HN 0.563 nan 8.150 nan 0.000 0.443 216 D N 0.202 120.651 120.400 0.083 0.000 2.104 216 D HA -0.110 4.528 4.640 -0.003 0.000 0.194 216 D C 2.240 178.635 176.300 0.157 0.000 0.994 216 D CA 1.706 55.774 54.000 0.113 0.000 0.830 216 D CB -0.460 40.414 40.800 0.122 0.000 0.959 216 D HN 0.445 nan 8.370 nan 0.000 0.452 217 A N 1.121 124.010 122.820 0.115 0.000 1.872 217 A HA -0.111 4.208 4.320 -0.003 0.000 0.214 217 A C 1.319 179.017 177.584 0.189 0.000 1.187 217 A CA 0.774 52.913 52.037 0.169 0.000 0.614 217 A CB -0.383 18.538 19.000 -0.132 0.000 0.826 217 A HN 0.185 nan 8.150 nan 0.000 0.442 221 L N 0.031 121.307 121.223 0.087 0.000 2.265 221 L HA -0.140 4.198 4.340 -0.003 0.000 0.215 221 L C 2.055 179.012 176.870 0.145 0.000 1.117 221 L CA 1.288 56.198 54.840 0.116 0.000 0.782 221 L CB -0.196 41.932 42.059 0.115 0.000 0.914 221 L HN 0.425 nan 8.230 nan 0.000 0.441 222 Q N -0.638 119.226 119.800 0.107 0.000 2.187 222 Q HA -0.189 4.149 4.340 -0.003 0.000 0.199 222 Q C 1.983 178.030 176.000 0.080 0.000 0.957 222 Q CA 0.961 56.816 55.803 0.087 0.000 0.857 222 Q CB 0.141 28.917 28.738 0.064 0.000 0.929 222 Q HN 0.224 nan 8.270 nan 0.000 0.453 223 E N -0.114 120.136 120.200 0.082 0.000 2.299 223 E HA -0.030 4.318 4.350 -0.003 0.000 0.193 223 E C -0.457 176.193 176.600 0.082 0.000 0.998 223 E CA 0.004 56.442 56.400 0.064 0.000 0.851 223 E CB 0.120 29.849 29.700 0.048 0.000 0.795 223 E HN 0.128 nan 8.360 nan 0.000 0.492 224 F N 1.607 121.541 119.950 -0.027 0.000 2.495 224 F HA 0.269 4.795 4.527 -0.002 0.000 0.365 224 F C -0.308 175.488 175.800 -0.006 0.000 1.090 224 F CA -0.283 57.697 58.000 -0.033 0.000 1.235 224 F CB 0.481 39.450 39.000 -0.052 0.000 1.119 224 F HN -0.357 nan 8.300 nan 0.000 0.562 225 K N 7.382 127.238 120.400 -0.906 0.000 2.345 225 K HA 0.405 4.723 4.320 -0.003 0.000 0.255 225 K C -0.657 175.304 176.600 -1.065 0.000 0.934 225 K CA -0.678 55.183 56.287 -0.710 0.000 0.801 225 K CB 2.044 34.335 32.500 -0.348 0.000 1.137 225 K HN 0.702 nan 8.250 nan 0.000 0.424 226 L N 3.446 124.283 121.223 -0.644 0.000 2.473 226 L HA 0.189 4.527 4.340 -0.003 0.000 0.268 226 L C -1.711 174.974 176.870 -0.309 0.000 1.215 226 L CA -1.616 52.922 54.840 -0.503 0.000 0.823 226 L CB 0.120 41.939 42.059 -0.400 0.000 1.099 226 L HN 0.286 nan 8.230 nan 0.000 0.483 227 P HA -0.005 nan 4.420 nan 0.000 0.266 227 P C -2.055 175.288 177.300 0.071 0.000 1.193 227 P CA -0.809 62.276 63.100 -0.024 0.000 0.770 227 P CB -0.029 31.721 31.700 0.083 0.000 0.836 228 P HA -0.181 nan 4.420 nan 0.000 0.216 228 P C 1.417 178.739 177.300 0.037 0.000 1.150 228 P CA 0.920 64.029 63.100 0.015 0.000 0.843 228 P CB -0.241 31.451 31.700 -0.013 0.000 0.787 229 I N -2.069 118.515 120.570 0.023 0.000 2.530 229 I HA -0.239 3.929 4.170 -0.003 0.000 0.257 229 I C 1.799 177.854 176.117 -0.103 0.000 1.179 229 I CA 1.336 62.600 61.300 -0.060 0.000 1.440 229 I CB -0.616 37.304 38.000 -0.134 0.000 1.087 229 I HN -0.092 nan 8.210 nan 0.000 0.440 230 Y N 0.527 120.787 120.300 -0.066 0.000 2.497 230 Y HA -0.201 4.347 4.550 -0.003 0.000 0.292 230 Y C 1.982 177.910 175.900 0.048 0.000 1.137 230 Y CA 1.189 59.275 58.100 -0.022 0.000 1.285 230 Y CB -0.357 38.084 38.460 -0.033 0.000 0.991 230 Y HN 0.291 nan 8.280 nan 0.000 0.556 231 D N -1.406 119.085 120.400 0.151 0.000 2.323 231 D HA -0.094 4.545 4.640 -0.003 0.000 0.209 231 D C 1.941 178.330 176.300 0.149 0.000 0.973 231 D CA 1.194 55.299 54.000 0.174 0.000 0.874 231 D CB -0.320 40.521 40.800 0.068 0.000 0.930 231 D HN 0.348 nan 8.370 nan 0.000 0.521 232 S N -0.103 115.631 115.700 0.056 0.000 2.603 232 S HA 0.006 4.474 4.470 -0.003 0.000 0.220 232 S C 1.456 176.071 174.600 0.024 0.000 0.967 232 S CA 0.009 58.225 58.200 0.028 0.000 0.920 232 S CB 0.018 63.207 63.200 -0.018 0.000 0.773 232 S HN 0.002 nan 8.310 nan 0.000 0.529 233 L N 0.872 122.104 121.223 0.015 0.000 2.607 233 L HA 0.378 4.716 4.340 -0.003 0.000 0.228 233 L C 1.445 178.352 176.870 0.062 0.000 1.123 233 L CA 0.751 55.593 54.840 0.003 0.000 0.890 233 L CB -0.967 41.064 42.059 -0.047 0.000 1.103 233 L HN 0.326 nan 8.230 nan 0.000 0.468 234 H N -1.103 118.046 119.070 0.131 0.000 2.512 234 H HA 0.055 4.609 4.556 -0.003 0.000 0.279 234 H C 0.589 175.978 175.328 0.102 0.000 0.999 234 H CA 1.105 57.220 56.048 0.112 0.000 1.283 234 H CB 0.316 30.039 29.762 -0.065 0.000 1.421 234 H HN 0.265 nan 8.280 nan 0.000 0.554 235 D N -0.864 119.635 120.400 0.165 0.000 2.535 235 D HA 0.058 4.696 4.640 -0.003 0.000 0.229 235 D C -0.524 175.822 176.300 0.075 0.000 1.238 235 D CA 0.041 54.106 54.000 0.108 0.000 0.824 235 D CB 0.990 41.837 40.800 0.079 0.000 1.045 235 D HN 0.138 nan 8.370 nan 0.000 0.500 236 D N 0.612 121.056 120.400 0.073 0.000 2.358 236 D HA 0.075 4.714 4.640 -0.003 0.000 0.253 236 D C 0.046 176.374 176.300 0.047 0.000 1.288 236 D CA -0.284 53.743 54.000 0.045 0.000 0.950 236 D CB 1.157 41.971 40.800 0.024 0.000 1.197 236 D HN -0.261 nan 8.370 nan 0.000 0.550 237 D N 1.714 122.145 120.400 0.052 0.000 2.264 237 D HA -0.133 4.506 4.640 -0.003 0.000 0.208 237 D C 1.516 177.836 176.300 0.034 0.000 0.966 237 D CA 0.711 54.744 54.000 0.054 0.000 0.864 237 D CB 0.381 41.215 40.800 0.058 0.000 0.933 237 D HN 0.644 nan 8.370 nan 0.000 0.499 238 E N 0.499 120.711 120.200 0.020 0.000 2.107 238 E HA -0.145 4.204 4.350 -0.003 0.000 0.191 238 E C 1.887 178.490 176.600 0.005 0.000 0.982 238 E CA 0.766 57.172 56.400 0.010 0.000 0.809 238 E CB 0.210 29.911 29.700 0.002 0.000 0.756 238 E HN 0.046 nan 8.360 nan 0.000 0.459 239 K N 0.060 120.458 120.400 -0.004 0.000 2.031 239 K HA -0.123 4.195 4.320 -0.003 0.000 0.205 239 K C 2.238 178.813 176.600 -0.041 0.000 1.049 239 K CA 0.911 57.180 56.287 -0.031 0.000 0.939 239 K CB -0.116 32.357 32.500 -0.046 0.000 0.717 239 K HN 0.106 nan 8.250 nan 0.000 0.438 240 L N 0.656 121.867 121.223 -0.019 0.000 1.994 240 L HA -0.054 4.284 4.340 -0.003 0.000 0.208 240 L C 2.088 178.982 176.870 0.039 0.000 1.071 240 L CA 2.370 57.200 54.840 -0.017 0.000 0.745 240 L CB -1.142 40.931 42.059 0.023 0.000 0.892 240 L HN 0.257 nan 8.230 nan 0.000 0.431 241 G N -1.018 107.818 108.800 0.060 0.000 2.469 241 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.220 241 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.220 241 G C 1.460 176.467 174.900 0.179 0.000 1.136 241 G CA 0.859 46.024 45.100 0.108 0.000 0.759 241 G HN 0.500 nan 8.290 nan 0.000 0.562 242 E N 0.672 120.944 120.200 0.120 0.000 2.047 242 E HA -0.079 4.270 4.350 -0.003 0.000 0.191 242 E C 3.005 179.748 176.600 0.239 0.000 0.987 242 E CA 1.009 57.510 56.400 0.167 0.000 0.799 242 E CB -0.401 29.335 29.700 0.061 0.000 0.752 242 E HN 0.389 nan 8.360 nan 0.000 0.449 243 A N 1.149 124.031 122.820 0.103 0.000 1.877 243 A HA -0.137 4.181 4.320 -0.003 0.000 0.216 243 A C 2.614 180.416 177.584 0.364 0.000 1.186 243 A CA 1.425 53.529 52.037 0.110 0.000 0.620 243 A CB -0.751 18.122 19.000 -0.212 0.000 0.822 243 A HN 0.120 nan 8.150 nan 0.000 0.443 244 V N -1.169 118.946 119.914 0.336 0.000 2.343 244 V HA -0.254 3.864 4.120 -0.003 0.000 0.247 244 V C 2.294 178.582 176.094 0.323 0.000 1.051 244 V CA 2.197 64.672 62.300 0.293 0.000 1.036 244 V CB -0.955 30.961 31.823 0.155 0.000 0.654 244 V HN 0.639 nan 8.190 nan 0.000 0.451 245 F N 0.347 120.437 119.950 0.232 0.000 2.134 245 F HA -0.226 4.299 4.527 -0.003 0.000 0.299 245 F C 2.110 178.044 175.800 0.224 0.000 1.097 245 F CA 1.760 59.908 58.000 0.247 0.000 1.264 245 F CB -0.517 38.635 39.000 0.253 0.000 1.001 245 F HN 0.190 nan 8.300 nan 0.000 0.479 246 F N 0.699 120.742 119.950 0.155 0.000 2.065 246 F HA -0.310 4.216 4.527 -0.002 0.000 0.298 246 F C 2.420 178.213 175.800 -0.012 0.000 1.112 246 F CA 2.103 60.128 58.000 0.041 0.000 1.212 246 F CB -1.107 37.954 39.000 0.101 0.000 0.975 246 F HN 0.077 nan 8.300 nan 0.000 0.476 247 C N 0.542 119.912 119.300 0.117 0.000 2.425 247 C HA -0.126 4.333 4.460 -0.003 0.000 0.277 247 C C 2.797 177.821 174.990 0.057 0.000 1.280 247 C CA 0.878 59.879 59.018 -0.029 0.000 1.744 247 C CB -1.496 26.131 27.740 -0.187 0.000 1.989 247 C HN 0.535 nan 8.230 nan 0.000 0.491 248 L N 0.372 121.648 121.223 0.089 0.000 2.046 248 L HA -0.231 4.107 4.340 -0.003 0.000 0.208 248 L C 2.832 179.645 176.870 -0.094 0.000 1.077 248 L CA 1.593 56.468 54.840 0.059 0.000 0.747 248 L CB -0.781 41.270 42.059 -0.013 0.000 0.896 248 L HN 0.439 nan 8.230 nan 0.000 0.432 249 Q N -0.552 119.036 119.800 -0.353 0.000 2.030 249 Q HA -0.216 4.122 4.340 -0.003 0.000 0.204 249 Q C 2.399 178.236 176.000 -0.271 0.000 0.986 249 Q CA 1.316 56.890 55.803 -0.382 0.000 0.843 249 Q CB -0.145 28.291 28.738 -0.505 0.000 0.904 249 Q HN 0.278 nan 8.270 nan 0.000 0.420 250 R N 0.101 120.397 120.500 -0.341 0.000 2.120 250 R HA -0.111 4.227 4.340 -0.003 0.000 0.234 250 R C 1.891 178.157 176.300 -0.056 0.000 1.123 250 R CA 1.023 56.974 56.100 -0.247 0.000 0.975 250 R CB -0.899 29.194 30.300 -0.345 0.000 0.866 250 R HN 0.316 nan 8.270 nan 0.000 0.446 251 F N 0.947 120.830 119.950 -0.112 0.000 2.113 251 F HA -0.086 4.439 4.527 -0.003 0.000 0.297 251 F C 2.088 177.900 175.800 0.020 0.000 1.103 251 F CA 1.365 59.360 58.000 -0.009 0.000 1.248 251 F CB -0.522 38.536 39.000 0.097 0.000 0.999 251 F HN 0.032 nan 8.300 nan 0.000 0.475 252 A N 0.071 122.846 122.820 -0.074 0.000 1.883 252 A HA -0.268 4.051 4.320 -0.003 0.000 0.217 252 A C 2.228 179.742 177.584 -0.117 0.000 1.186 252 A CA 2.000 53.968 52.037 -0.115 0.000 0.624 252 A CB -1.194 17.723 19.000 -0.138 0.000 0.822 252 A HN 0.596 nan 8.150 nan 0.000 0.444 253 E N -1.608 118.512 120.200 -0.133 0.000 2.023 253 E HA -0.252 4.096 4.350 -0.003 0.000 0.196 253 E C 1.870 178.364 176.600 -0.177 0.000 1.003 253 E CA 1.579 57.900 56.400 -0.132 0.000 0.809 253 E CB -0.382 29.239 29.700 -0.132 0.000 0.755 253 E HN 0.657 nan 8.360 nan 0.000 0.449 254 Y N -0.284 119.793 120.300 -0.372 0.000 2.040 254 Y HA -0.326 4.222 4.550 -0.003 0.000 0.275 254 Y C 1.889 177.404 175.900 -0.641 0.000 1.171 254 Y CA 2.285 60.062 58.100 -0.537 0.000 1.123 254 Y CB -0.314 37.691 38.460 -0.757 0.000 0.963 254 Y HN 0.219 nan 8.280 nan 0.000 0.493 255 Y N -0.952 119.142 120.300 -0.343 0.000 2.578 255 Y HA 0.108 4.657 4.550 -0.003 0.000 0.297 255 Y C 2.128 177.799 175.900 -0.382 0.000 1.176 255 Y CA 0.376 58.144 58.100 -0.554 0.000 1.315 255 Y CB -0.703 36.908 38.460 -1.415 0.000 1.031 255 Y HN 0.231 nan 8.280 nan 0.000 0.524 256 A N 0.606 123.337 122.820 -0.148 0.000 2.016 256 A HA -0.083 4.235 4.320 -0.003 0.000 0.217 256 A C 2.046 179.619 177.584 -0.019 0.000 1.162 256 A CA 1.386 53.427 52.037 0.008 0.000 0.662 256 A CB -0.238 18.773 19.000 0.019 0.000 0.812 256 A HN 0.485 nan 8.150 nan 0.000 0.450 257 K N -2.624 117.705 120.400 -0.118 0.000 2.402 257 K HA 0.137 4.455 4.320 -0.003 0.000 0.204 257 K C -0.154 176.322 176.600 -0.207 0.000 1.056 257 K CA -0.562 55.635 56.287 -0.149 0.000 1.069 257 K CB -0.091 32.297 32.500 -0.188 0.000 0.888 257 K HN 0.178 nan 8.250 nan 0.000 0.546 258 Y N 4.877 124.927 120.300 -0.418 0.000 2.465 258 Y HA 0.002 4.550 4.550 -0.003 0.000 0.331 258 Y C -0.425 175.215 175.900 -0.434 0.000 1.102 258 Y CA -1.153 56.598 58.100 -0.581 0.000 1.358 258 Y CB 0.531 38.528 38.460 -0.771 0.000 1.213 258 Y HN 0.194 nan 8.280 nan 0.000 0.525 259 D N 5.888 125.705 120.400 -0.972 0.000 2.383 259 D HA -0.051 4.587 4.640 -0.003 0.000 0.245 259 D C 0.217 175.988 176.300 -0.883 0.000 1.263 259 D CA 0.094 53.673 54.000 -0.702 0.000 0.936 259 D CB -0.148 40.386 40.800 -0.444 0.000 1.053 259 D HN 0.524 nan 8.370 nan 0.000 0.507 260 F N 1.096 120.775 119.950 -0.453 0.000 2.615 260 F HA -0.106 4.420 4.527 -0.003 0.000 0.297 260 F C 2.732 178.380 175.800 -0.253 0.000 1.124 260 F CA 0.435 58.266 58.000 -0.281 0.000 1.451 260 F CB -0.005 38.902 39.000 -0.154 0.000 1.103 260 F HN 0.332 nan 8.300 nan 0.000 0.569 261 S N -0.403 115.248 115.700 -0.082 0.000 2.474 261 S HA -0.032 4.437 4.470 -0.003 0.000 0.235 261 S C 1.766 176.263 174.600 -0.172 0.000 0.997 261 S CA 0.891 59.033 58.200 -0.097 0.000 0.949 261 S CB -0.279 62.872 63.200 -0.082 0.000 0.766 261 S HN 0.241 nan 8.310 nan 0.000 0.517 262 A N 1.102 123.754 122.820 -0.281 0.000 1.995 262 A HA 0.699 5.017 4.320 -0.003 0.000 0.200 262 A C 1.278 178.520 177.584 -0.569 0.000 1.566 262 A CA 0.399 52.130 52.037 -0.510 0.000 0.895 262 A CB -0.698 18.115 19.000 -0.311 0.000 1.046 262 A HN 0.627 nan 8.150 nan 0.000 0.523 263 G N -0.443 108.132 108.800 -0.376 0.000 2.488 263 G HA2 0.492 4.450 3.960 -0.003 0.000 0.318 263 G HA3 0.492 4.450 3.960 -0.003 0.000 0.318 263 G C -0.046 174.859 174.900 0.009 0.000 1.188 263 G CA 0.470 45.457 45.100 -0.189 0.000 0.944 263 G HN 0.761 nan 8.290 nan 0.000 0.495 264 T N -3.177 111.472 114.554 0.159 0.000 2.926 264 T HA 0.640 4.988 4.350 -0.003 0.000 0.289 264 T C -0.707 174.168 174.700 0.291 0.000 1.054 264 T CA -0.727 61.495 62.100 0.203 0.000 1.015 264 T CB 1.696 70.563 68.868 -0.002 0.000 1.167 264 T HN 0.416 nan 8.240 nan 0.000 0.526 265 V N 1.800 121.868 119.914 0.256 0.000 2.427 265 V HA 0.749 4.868 4.120 -0.003 0.000 0.286 265 V C 0.074 176.250 176.094 0.138 0.000 1.034 265 V CA -0.392 62.013 62.300 0.175 0.000 0.893 265 V CB 1.035 32.962 31.823 0.174 0.000 0.982 265 V HN 1.137 nan 8.190 nan 0.000 0.452 266 S N 3.961 119.750 115.700 0.147 0.000 2.543 266 S HA 0.492 4.960 4.470 -0.003 0.000 0.273 266 S C 0.089 174.800 174.600 0.184 0.000 1.152 266 S CA -0.668 57.650 58.200 0.198 0.000 0.910 266 S CB 1.495 64.850 63.200 0.257 0.000 1.105 266 S HN 0.548 nan 8.310 nan 0.000 0.465 267 L N 4.396 125.742 121.223 0.205 0.000 2.509 267 L HA 0.221 4.559 4.340 -0.003 0.000 0.222 267 L C 1.502 178.533 176.870 0.269 0.000 1.123 267 L CA 0.567 55.519 54.840 0.186 0.000 0.856 267 L CB -0.325 41.753 42.059 0.031 0.000 0.985 267 L HN 0.673 nan 8.230 nan 0.000 0.456 268 I N -1.367 119.367 120.570 0.273 0.000 2.429 268 I HA -0.128 4.040 4.170 -0.003 0.000 0.247 268 I C 0.983 177.260 176.117 0.265 0.000 1.099 268 I CA 0.792 62.266 61.300 0.291 0.000 1.422 268 I CB 0.296 38.499 38.000 0.339 0.000 1.112 268 I HN 0.158 nan 8.210 nan 0.000 0.430 269 H N 0.978 120.167 119.070 0.199 0.000 2.488 269 H HA 0.293 4.848 4.556 -0.003 0.000 0.237 269 H C -2.565 172.853 175.328 0.149 0.000 1.395 269 H CA -2.168 53.978 56.048 0.164 0.000 1.491 269 H CB 0.792 30.661 29.762 0.179 0.000 1.567 269 H HN -0.118 nan 8.280 nan 0.000 0.508 270 P HA -0.055 nan 4.420 nan 0.000 0.261 270 P C -0.224 177.251 177.300 0.291 0.000 1.173 270 P CA 0.558 63.781 63.100 0.205 0.000 0.760 270 P CB 0.414 32.172 31.700 0.097 0.000 0.783 271 R N -0.813 119.851 120.500 0.275 0.000 3.989 271 R HA -0.228 4.111 4.340 -0.003 0.000 0.377 271 R C 0.518 176.945 176.300 0.212 0.000 1.158 271 R CA 0.457 56.739 56.100 0.303 0.000 1.035 271 R CB -1.797 28.677 30.300 0.289 0.000 1.557 271 R HN 0.518 nan 8.270 nan 0.000 0.551 272 R N 2.029 122.644 120.500 0.191 0.000 2.585 272 R HA 0.003 4.342 4.340 -0.003 0.000 0.275 272 R C 0.412 176.763 176.300 0.084 0.000 1.018 272 R CA 0.070 56.183 56.100 0.021 0.000 1.072 272 R CB 0.426 30.674 30.300 -0.087 0.000 0.953 272 R HN 0.103 nan 8.270 nan 0.000 0.419 273 H N 3.835 122.901 119.070 -0.007 0.000 2.871 273 H HA -0.020 4.534 4.556 -0.003 0.000 0.355 273 H C 0.756 176.129 175.328 0.075 0.000 1.092 273 H CA 0.843 56.904 56.048 0.023 0.000 1.420 273 H CB 0.805 30.569 29.762 0.003 0.000 1.400 273 H HN 0.658 nan 8.280 nan 0.000 0.604 274 R N 0.820 121.259 120.500 -0.102 0.000 2.103 274 R HA -0.142 4.196 4.340 -0.003 0.000 0.242 274 R C 2.183 178.647 176.300 0.274 0.000 1.142 274 R CA 2.216 58.376 56.100 0.100 0.000 0.960 274 R CB -0.284 30.018 30.300 0.002 0.000 0.858 274 R HN 0.716 nan 8.270 nan 0.000 0.439 275 T N -1.963 112.812 114.554 0.369 0.000 3.023 275 T HA 0.012 4.360 4.350 -0.003 0.000 0.266 275 T C 1.929 176.722 174.700 0.155 0.000 1.093 275 T CA 0.763 63.005 62.100 0.237 0.000 1.129 275 T CB -0.106 68.875 68.868 0.189 0.000 0.899 275 T HN -0.031 nan 8.240 nan 0.000 0.491 276 V N 0.509 120.529 119.914 0.177 0.000 2.407 276 V HA -0.031 4.087 4.120 -0.003 0.000 0.245 276 V C 2.220 178.367 176.094 0.088 0.000 1.041 276 V CA 1.322 63.673 62.300 0.085 0.000 1.040 276 V CB -1.022 30.826 31.823 0.042 0.000 0.671 276 V HN 0.557 nan 8.190 nan 0.000 0.455 277 Y N 1.758 122.077 120.300 0.032 0.000 2.165 277 Y HA -0.304 4.244 4.550 -0.003 0.000 0.286 277 Y C 2.663 178.569 175.900 0.010 0.000 1.155 277 Y CA 2.326 60.442 58.100 0.026 0.000 1.164 277 Y CB -0.310 38.195 38.460 0.076 0.000 0.978 277 Y HN 0.434 nan 8.280 nan 0.000 0.513 278 E N 0.500 120.682 120.200 -0.031 0.000 2.097 278 E HA -0.365 3.983 4.350 -0.003 0.000 0.196 278 E C 2.365 178.882 176.600 -0.138 0.000 1.000 278 E CA 1.826 58.163 56.400 -0.106 0.000 0.804 278 E CB -0.352 29.374 29.700 0.043 0.000 0.740 278 E HN 0.571 nan 8.360 nan 0.000 0.454 279 R N 0.266 120.715 120.500 -0.084 0.000 2.115 279 R HA -0.040 4.298 4.340 -0.003 0.000 0.226 279 R C 2.242 178.468 176.300 -0.123 0.000 1.100 279 R CA 1.190 57.245 56.100 -0.076 0.000 0.980 279 R CB -0.327 29.951 30.300 -0.036 0.000 0.875 279 R HN 0.090 nan 8.270 nan 0.000 0.445 280 V N 0.162 119.965 119.914 -0.186 0.000 2.343 280 V HA -0.194 3.924 4.120 -0.003 0.000 0.247 280 V C 2.250 178.121 176.094 -0.371 0.000 1.051 280 V CA 1.621 63.749 62.300 -0.286 0.000 1.036 280 V CB -0.177 31.445 31.823 -0.335 0.000 0.654 280 V HN 0.220 nan 8.190 nan 0.000 0.451 281 V N -0.387 119.272 119.914 -0.424 0.000 2.307 281 V HA -0.255 3.864 4.120 -0.003 0.000 0.245 281 V C 2.575 178.604 176.094 -0.109 0.000 1.045 281 V CA 2.119 64.233 62.300 -0.310 0.000 1.024 281 V CB -0.702 30.863 31.823 -0.431 0.000 0.651 281 V HN 0.432 nan 8.190 nan 0.000 0.449 282 R N -0.631 119.802 120.500 -0.112 0.000 2.105 282 R HA -0.165 4.173 4.340 -0.003 0.000 0.239 282 R C 2.587 178.872 176.300 -0.026 0.000 1.135 282 R CA 1.680 57.748 56.100 -0.053 0.000 0.967 282 R CB -0.291 29.980 30.300 -0.047 0.000 0.861 282 R HN 0.377 nan 8.270 nan 0.000 0.442 283 R N -0.724 119.757 120.500 -0.031 0.000 2.073 283 R HA -0.161 4.177 4.340 -0.003 0.000 0.229 283 R C 2.156 178.486 176.300 0.050 0.000 1.120 283 R CA 1.773 57.874 56.100 0.002 0.000 0.967 283 R CB -0.242 30.054 30.300 -0.007 0.000 0.862 283 R HN 0.306 nan 8.270 nan 0.000 0.436 284 H N 0.683 119.732 119.070 -0.036 0.000 2.290 284 H HA -0.104 4.450 4.556 -0.003 0.000 0.298 284 H C 1.925 177.301 175.328 0.080 0.000 1.087 284 H CA 2.204 58.291 56.048 0.064 0.000 1.291 284 H CB -0.351 29.441 29.762 0.049 0.000 1.369 284 H HN 0.134 nan 8.280 nan 0.000 0.492 285 L N -0.014 121.201 121.223 -0.014 0.000 2.275 285 L HA -0.107 4.231 4.340 -0.003 0.000 0.215 285 L C 2.367 179.200 176.870 -0.061 0.000 1.119 285 L CA 1.275 56.070 54.840 -0.075 0.000 0.790 285 L CB -0.340 41.710 42.059 -0.014 0.000 0.919 285 L HN 0.439 nan 8.230 nan 0.000 0.443 286 E N 0.194 120.380 120.200 -0.024 0.000 2.072 286 E HA -0.172 4.176 4.350 -0.003 0.000 0.191 286 E C 2.345 178.949 176.600 0.008 0.000 0.985 286 E CA 0.900 57.298 56.400 -0.004 0.000 0.801 286 E CB 0.002 29.703 29.700 0.002 0.000 0.750 286 E HN 0.441 nan 8.360 nan 0.000 0.452 287 L N 0.575 121.814 121.223 0.026 0.000 2.093 287 L HA -0.142 4.196 4.340 -0.003 0.000 0.208 287 L C 2.497 179.452 176.870 0.143 0.000 1.085 287 L CA 0.642 55.552 54.840 0.116 0.000 0.755 287 L CB -0.193 42.000 42.059 0.222 0.000 0.904 287 L HN 0.211 nan 8.230 nan 0.000 0.435 288 L N -0.509 120.668 121.223 -0.075 0.000 2.072 288 L HA -0.061 4.278 4.340 -0.003 0.000 0.205 288 L C 2.422 179.248 176.870 -0.073 0.000 1.079 288 L CA 1.466 56.169 54.840 -0.228 0.000 0.752 288 L CB -0.533 41.284 42.059 -0.404 0.000 0.906 288 L HN 0.213 nan 8.230 nan 0.000 0.436 289 G N -0.848 107.926 108.800 -0.044 0.000 2.440 289 G HA2 -0.338 3.621 3.960 -0.003 0.000 0.218 289 G HA3 -0.338 3.621 3.960 -0.003 0.000 0.218 289 G C 1.722 176.700 174.900 0.131 0.000 1.154 289 G CA 1.018 46.144 45.100 0.043 0.000 0.767 289 G HN 0.558 nan 8.290 nan 0.000 0.552 290 S N 0.411 116.134 115.700 0.037 0.000 2.377 290 S HA -0.014 4.454 4.470 -0.003 0.000 0.223 290 S C 2.282 176.847 174.600 -0.058 0.000 1.030 290 S CA 1.332 59.524 58.200 -0.013 0.000 0.970 290 S CB -0.219 62.967 63.200 -0.024 0.000 0.830 290 S HN 0.260 nan 8.310 nan 0.000 0.473 291 R N 2.007 122.461 120.500 -0.077 0.000 2.094 291 R HA -0.057 4.282 4.340 -0.003 0.000 0.239 291 R C 2.287 178.443 176.300 -0.240 0.000 1.137 291 R CA 2.296 58.253 56.100 -0.237 0.000 0.943 291 R CB -1.030 29.055 30.300 -0.358 0.000 0.850 291 R HN 0.562 nan 8.270 nan 0.000 0.433 292 K N -0.129 120.226 120.400 -0.075 0.000 2.020 292 K HA -0.231 4.087 4.320 -0.003 0.000 0.212 292 K C 2.269 178.899 176.600 0.050 0.000 1.050 292 K CA 2.211 58.559 56.287 0.102 0.000 0.929 292 K CB -0.294 32.256 32.500 0.083 0.000 0.714 292 K HN 0.205 nan 8.250 nan 0.000 0.443 293 R N 0.702 121.190 120.500 -0.021 0.000 2.091 293 R HA -0.168 4.170 4.340 -0.003 0.000 0.238 293 R C 2.408 178.643 176.300 -0.109 0.000 1.136 293 R CA 1.780 57.685 56.100 -0.325 0.000 0.959 293 R CB -0.418 29.558 30.300 -0.541 0.000 0.856 293 R HN 0.391 nan 8.270 nan 0.000 0.437 294 L N 0.717 121.893 121.223 -0.078 0.000 2.083 294 L HA -0.153 4.185 4.340 -0.003 0.000 0.209 294 L C 1.840 178.735 176.870 0.042 0.000 1.083 294 L CA 1.615 56.429 54.840 -0.044 0.000 0.752 294 L CB -0.209 41.798 42.059 -0.087 0.000 0.899 294 L HN 0.246 nan 8.230 nan 0.000 0.433 295 E N -0.416 119.838 120.200 0.090 0.000 2.072 295 E HA -0.202 4.146 4.350 -0.003 0.000 0.190 295 E C 1.921 178.747 176.600 0.376 0.000 0.982 295 E CA 1.266 57.791 56.400 0.207 0.000 0.803 295 E CB -0.421 29.423 29.700 0.241 0.000 0.755 295 E HN 0.619 nan 8.360 nan 0.000 0.453 296 W N 1.780 123.152 121.300 0.120 0.000 2.338 296 W HA -0.148 4.510 4.660 -0.003 0.000 0.304 296 W C 2.368 178.962 176.519 0.125 0.000 1.212 296 W CA 1.078 58.508 57.345 0.141 0.000 1.264 296 W CB -0.794 28.756 29.460 0.150 0.000 1.142 296 W HN 0.160 nan 8.180 nan 0.000 0.512 297 E N 0.193 120.573 120.200 0.300 0.000 2.106 297 E HA -0.154 4.194 4.350 -0.003 0.000 0.192 297 E C 1.990 178.669 176.600 0.132 0.000 0.984 297 E CA 1.460 57.957 56.400 0.161 0.000 0.806 297 E CB -0.138 29.601 29.700 0.064 0.000 0.750 297 E HN 0.103 nan 8.360 nan 0.000 0.458 298 K N -1.106 119.378 120.400 0.140 0.000 2.057 298 K HA -0.171 4.147 4.320 -0.003 0.000 0.206 298 K C 2.181 178.858 176.600 0.127 0.000 1.050 298 K CA 1.370 57.721 56.287 0.105 0.000 0.935 298 K CB -0.286 32.269 32.500 0.092 0.000 0.715 298 K HN 0.278 nan 8.250 nan 0.000 0.439 299 H N 1.107 120.241 119.070 0.107 0.000 2.319 299 H HA -0.062 4.492 4.556 -0.003 0.000 0.299 299 H C 1.862 177.273 175.328 0.139 0.000 1.092 299 H CA 1.790 57.919 56.048 0.135 0.000 1.302 299 H CB -0.090 29.727 29.762 0.093 0.000 1.373 299 H HN 0.076 nan 8.280 nan 0.000 0.497 300 I N 0.304 120.953 120.570 0.131 0.000 2.226 300 I HA -0.255 3.913 4.170 -0.003 0.000 0.245 300 I C 2.689 178.795 176.117 -0.018 0.000 1.100 300 I CA 1.013 62.348 61.300 0.059 0.000 1.374 300 I CB -0.488 37.591 38.000 0.131 0.000 1.057 300 I HN 0.485 nan 8.210 nan 0.000 0.413 301 A N -0.009 122.805 122.820 -0.009 0.000 2.024 301 A HA -0.200 4.118 4.320 -0.003 0.000 0.220 301 A C 2.096 179.615 177.584 -0.109 0.000 1.164 301 A CA 1.639 53.652 52.037 -0.040 0.000 0.643 301 A CB -0.304 18.684 19.000 -0.021 0.000 0.806 301 A HN 0.331 nan 8.150 nan 0.000 0.451 302 E N -0.850 119.237 120.200 -0.190 0.000 2.400 302 E HA 0.068 4.416 4.350 -0.003 0.000 0.195 302 E C -0.375 175.823 176.600 -0.670 0.000 1.012 302 E CA 0.515 56.687 56.400 -0.380 0.000 0.875 302 E CB -0.004 29.456 29.700 -0.401 0.000 0.859 302 E HN 0.823 nan 8.360 nan 0.000 0.498 303 H N -0.287 118.638 119.070 -0.242 0.000 2.429 303 H HA 0.253 4.807 4.556 -0.003 0.000 0.231 303 H C 0.859 176.106 175.328 -0.134 0.000 1.416 303 H CA -0.294 55.620 56.048 -0.223 0.000 1.443 303 H CB 0.794 30.325 29.762 -0.386 0.000 1.591 303 H HN -0.176 nan 8.280 nan 0.000 0.507 304 K N 1.193 121.579 120.400 -0.022 0.000 2.127 304 K HA -0.193 4.125 4.320 -0.003 0.000 0.208 304 K C 1.828 178.442 176.600 0.024 0.000 1.047 304 K CA 1.468 57.755 56.287 -0.001 0.000 0.927 304 K CB 0.231 32.724 32.500 -0.011 0.000 0.716 304 K HN 0.663 nan 8.250 nan 0.000 0.450 305 E N 1.051 121.270 120.200 0.032 0.000 2.338 305 E HA -0.176 4.172 4.350 -0.003 0.000 0.197 305 E C 0.556 177.181 176.600 0.042 0.000 1.007 305 E CA 1.135 57.555 56.400 0.034 0.000 0.849 305 E CB -0.144 29.575 29.700 0.031 0.000 0.774 305 E HN 0.178 nan 8.360 nan 0.000 0.506 306 D N 1.213 121.646 120.400 0.056 0.000 2.349 306 D HA 0.110 4.748 4.640 -0.003 0.000 0.224 306 D C 0.804 177.149 176.300 0.076 0.000 1.029 306 D CA 0.817 54.861 54.000 0.072 0.000 0.879 306 D CB 0.124 41.004 40.800 0.133 0.000 0.906 306 D HN 0.302 nan 8.370 nan 0.000 0.528 307 G N 0.705 109.545 108.800 0.066 0.000 2.642 307 G HA2 0.503 4.462 3.960 -0.003 0.000 0.291 307 G HA3 0.503 4.462 3.960 -0.003 0.000 0.291 307 G C -2.124 172.811 174.900 0.059 0.000 1.345 307 G CA -0.796 44.348 45.100 0.072 0.000 1.043 307 G HN -0.050 nan 8.290 nan 0.000 0.528 308 P HA 0.227 nan 4.420 nan 0.000 0.279 308 P C -0.205 177.157 177.300 0.103 0.000 1.282 308 P CA -0.784 62.357 63.100 0.068 0.000 0.788 308 P CB 0.782 32.512 31.700 0.050 0.000 1.139 309 L N 1.025 122.318 121.223 0.116 0.000 2.562 309 L HA 0.021 4.360 4.340 -0.003 0.000 0.271 309 L C 0.510 177.479 176.870 0.165 0.000 1.167 309 L CA 0.302 55.251 54.840 0.181 0.000 0.917 309 L CB -0.461 41.681 42.059 0.139 0.000 1.187 309 L HN 0.342 nan 8.230 nan 0.000 0.482 310 D N 5.013 125.554 120.400 0.234 0.000 2.380 310 D HA -0.005 4.633 4.640 -0.003 0.000 0.230 310 D C 0.682 177.125 176.300 0.239 0.000 1.154 310 D CA -0.307 53.811 54.000 0.197 0.000 0.859 310 D CB 1.139 42.050 40.800 0.185 0.000 1.045 310 D HN 0.582 nan 8.370 nan 0.000 0.495 311 E N 3.048 123.341 120.200 0.155 0.000 2.204 311 E HA -0.139 4.209 4.350 -0.003 0.000 0.194 311 E C 1.181 177.882 176.600 0.168 0.000 0.989 311 E CA 0.732 57.220 56.400 0.146 0.000 0.824 311 E CB 0.074 29.818 29.700 0.074 0.000 0.756 311 E HN 0.623 nan 8.360 nan 0.000 0.477 312 N N 0.858 119.644 118.700 0.143 0.000 2.120 312 N HA -0.147 4.592 4.740 -0.003 0.000 0.188 312 N C 1.545 177.148 175.510 0.155 0.000 1.024 312 N CA 1.324 54.447 53.050 0.122 0.000 0.852 312 N CB -0.093 38.451 38.487 0.096 0.000 1.003 312 N HN 0.037 nan 8.380 nan 0.000 0.424 313 D N -0.310 120.227 120.400 0.228 0.000 2.117 313 D HA -0.099 4.539 4.640 -0.003 0.000 0.198 313 D C 1.467 177.982 176.300 0.358 0.000 0.982 313 D CA 0.674 54.860 54.000 0.310 0.000 0.828 313 D CB -0.085 40.949 40.800 0.391 0.000 0.967 313 D HN 0.116 nan 8.370 nan 0.000 0.464 314 F N 0.552 120.586 119.950 0.140 0.000 2.102 314 F HA -0.159 4.367 4.527 -0.003 0.000 0.298 314 F C 2.612 178.330 175.800 -0.138 0.000 1.105 314 F CA 1.416 59.266 58.000 -0.250 0.000 1.239 314 F CB -0.651 38.127 39.000 -0.369 0.000 0.991 314 F HN -0.138 nan 8.300 nan 0.000 0.474 315 S N -0.187 115.558 115.700 0.074 0.000 2.365 315 S HA -0.250 4.218 4.470 -0.003 0.000 0.225 315 S C 2.252 176.813 174.600 -0.065 0.000 1.039 315 S CA 1.391 59.592 58.200 0.001 0.000 1.033 315 S CB -0.801 62.437 63.200 0.064 0.000 0.887 315 S HN 0.507 nan 8.310 nan 0.000 0.447 316 A N 0.246 123.058 122.820 -0.013 0.000 1.969 316 A HA 0.120 4.439 4.320 -0.003 0.000 0.218 316 A C 1.644 179.203 177.584 -0.042 0.000 1.169 316 A CA 1.178 53.212 52.037 -0.005 0.000 0.635 316 A CB -0.833 18.192 19.000 0.043 0.000 0.810 316 A HN 0.514 nan 8.150 nan 0.000 0.445 320 N N 0.164 118.841 118.700 -0.037 0.000 2.166 320 N HA -0.182 4.556 4.740 -0.003 0.000 0.186 320 N C 0.866 176.370 175.510 -0.011 0.000 1.019 320 N CA 1.457 54.498 53.050 -0.015 0.000 0.856 320 N CB 0.224 38.708 38.487 -0.006 0.000 0.993 320 N HN 0.209 nan 8.380 nan 0.000 0.426 321 E N 0.180 120.360 120.200 -0.033 0.000 2.077 321 E HA -0.105 4.244 4.350 -0.003 0.000 0.193 321 E C 1.888 178.497 176.600 0.015 0.000 0.989 321 E CA 1.044 57.438 56.400 -0.011 0.000 0.800 321 E CB -0.684 28.992 29.700 -0.041 0.000 0.746 321 E HN 0.393 nan 8.360 nan 0.000 0.452 322 T N 0.668 115.221 114.554 -0.002 0.000 2.788 322 T HA -0.085 4.263 4.350 -0.003 0.000 0.268 322 T C 1.848 176.568 174.700 0.033 0.000 1.044 322 T CA 1.615 63.722 62.100 0.012 0.000 1.139 322 T CB -0.223 68.642 68.868 -0.004 0.000 0.867 322 T HN 0.149 nan 8.240 nan 0.000 0.454 323 T N 1.915 116.486 114.554 0.028 0.000 3.023 323 T HA -0.005 4.343 4.350 -0.003 0.000 0.266 323 T C 1.843 176.577 174.700 0.057 0.000 1.093 323 T CA 0.692 62.815 62.100 0.039 0.000 1.129 323 T CB -0.123 68.760 68.868 0.025 0.000 0.899 323 T HN 0.451 nan 8.240 nan 0.000 0.491 324 Q N 0.427 120.262 119.800 0.058 0.000 2.482 324 Q HA 0.135 4.474 4.340 -0.003 0.000 0.209 324 Q C 0.780 176.855 176.000 0.124 0.000 0.961 324 Q CA 0.600 56.450 55.803 0.078 0.000 0.945 324 Q CB 0.253 29.027 28.738 0.061 0.000 1.012 324 Q HN 0.311 nan 8.270 nan 0.000 0.515 325 R N 0.645 121.226 120.500 0.134 0.000 2.648 325 R HA 0.213 4.552 4.340 -0.003 0.000 0.341 325 R C -2.617 173.818 176.300 0.225 0.000 1.154 325 R CA -1.137 55.085 56.100 0.203 0.000 1.228 325 R CB 0.884 31.262 30.300 0.130 0.000 1.311 325 R HN 0.062 nan 8.270 nan 0.000 0.659 326 P HA 0.050 nan 4.420 nan 0.000 0.275 326 P C 0.419 177.914 177.300 0.326 0.000 1.227 326 P CA 0.085 63.305 63.100 0.200 0.000 0.781 326 P CB 1.742 33.521 31.700 0.133 0.000 0.906 327 S N 0.820 116.704 115.700 0.306 0.000 2.511 327 S HA -0.008 4.460 4.470 -0.003 0.000 0.214 327 S C 0.844 175.557 174.600 0.188 0.000 0.997 327 S CA -0.226 58.205 58.200 0.385 0.000 0.908 327 S CB -0.658 62.773 63.200 0.385 0.000 0.803 327 S HN 0.528 nan 8.310 nan 0.000 0.504 328 N N 2.407 121.188 118.700 0.135 0.000 2.546 328 N HA 0.193 4.931 4.740 -0.003 0.000 0.286 328 N C -0.427 175.116 175.510 0.054 0.000 1.259 328 N CA -0.206 52.891 53.050 0.079 0.000 0.939 328 N CB 0.146 38.673 38.487 0.067 0.000 1.243 328 N HN 0.416 nan 8.380 nan 0.000 0.511 329 S N -1.663 114.071 115.700 0.056 0.000 2.600 329 S HA 0.606 5.075 4.470 -0.003 0.000 0.300 329 S C -1.884 172.709 174.600 -0.012 0.000 1.087 329 S CA -1.201 57.021 58.200 0.037 0.000 0.965 329 S CB 2.411 65.654 63.200 0.072 0.000 1.089 329 S HN -0.201 nan 8.310 nan 0.000 0.496 330 P HA -0.114 nan 4.420 nan 0.000 0.217 330 P C -0.465 176.565 177.300 -0.450 0.000 1.158 330 P CA 1.701 64.671 63.100 -0.218 0.000 0.887 330 P CB -0.186 31.434 31.700 -0.134 0.000 0.792 331 Y N -2.719 117.520 120.300 -0.101 0.000 2.446 331 Y HA 0.442 4.991 4.550 -0.003 0.000 0.345 331 Y C -0.122 175.792 175.900 0.024 0.000 0.984 331 Y CA -1.212 56.822 58.100 -0.110 0.000 1.058 331 Y CB 1.945 40.360 38.460 -0.076 0.000 1.220 331 Y HN -0.470 nan 8.280 nan 0.000 0.455 332 V N 4.050 124.104 119.914 0.233 0.000 2.305 332 V HA 0.361 4.479 4.120 -0.003 0.000 0.275 332 V C -0.816 175.338 176.094 0.100 0.000 1.020 332 V CA -0.757 61.577 62.300 0.057 0.000 0.811 332 V CB 0.905 32.627 31.823 -0.168 0.000 1.031 332 V HN 0.532 nan 8.190 nan 0.000 0.439 333 V N 3.883 123.846 119.914 0.082 0.000 2.334 333 V HA 0.360 4.478 4.120 -0.003 0.000 0.281 333 V C 0.248 176.364 176.094 0.037 0.000 1.016 333 V CA -0.539 61.791 62.300 0.049 0.000 0.832 333 V CB 1.683 33.487 31.823 -0.033 0.000 0.999 333 V HN 0.898 nan 8.190 nan 0.000 0.439 334 E N 3.545 123.777 120.200 0.053 0.000 2.223 334 E HA 0.108 4.456 4.350 -0.003 0.000 0.282 334 E C -0.586 176.087 176.600 0.121 0.000 1.046 334 E CA -0.571 55.911 56.400 0.136 0.000 0.857 334 E CB 0.770 30.606 29.700 0.228 0.000 1.055 334 E HN 0.699 nan 8.360 nan 0.000 0.409 335 D N 4.419 124.870 120.400 0.085 0.000 2.371 335 D HA -0.062 4.577 4.640 -0.003 0.000 0.256 335 D C 0.668 176.821 176.300 -0.246 0.000 1.193 335 D CA -0.249 53.706 54.000 -0.076 0.000 0.881 335 D CB 0.327 41.071 40.800 -0.093 0.000 1.143 335 D HN 0.449 nan 8.370 nan 0.000 0.473 336 F N 2.041 121.978 119.950 -0.021 0.000 2.604 336 F HA -0.018 4.507 4.527 -0.002 0.000 0.298 336 F C 1.740 177.366 175.800 -0.291 0.000 1.131 336 F CA 0.022 57.913 58.000 -0.182 0.000 1.457 336 F CB -0.799 38.121 39.000 -0.134 0.000 1.095 336 F HN 0.183 nan 8.300 nan 0.000 0.574 337 V N -0.889 118.827 119.914 -0.330 0.000 3.650 337 V HA 0.277 4.396 4.120 -0.003 0.000 0.271 337 V C 0.627 176.588 176.094 -0.223 0.000 1.281 337 V CA 0.830 63.012 62.300 -0.197 0.000 1.120 337 V CB -0.676 31.050 31.823 -0.162 0.000 0.856 337 V HN 0.515 nan 8.190 nan 0.000 0.443 338 N N -2.547 115.938 118.700 -0.357 0.000 1.926 338 N HA 0.025 4.764 4.740 -0.003 0.000 0.221 338 N C 0.232 175.559 175.510 -0.304 0.000 1.410 338 N CA 0.156 53.051 53.050 -0.257 0.000 0.711 338 N CB -0.601 37.828 38.487 -0.097 0.000 1.126 338 N HN 0.255 nan 8.380 nan 0.000 0.546 339 Y N -0.670 119.524 120.300 -0.176 0.000 4.705 339 Y HA -0.263 4.285 4.550 -0.003 0.000 0.226 339 Y C 0.138 176.092 175.900 0.091 0.000 1.039 339 Y CA 0.438 58.515 58.100 -0.039 0.000 1.968 339 Y CB -2.306 36.037 38.460 -0.194 0.000 1.614 339 Y HN 0.104 nan 8.280 nan 0.000 0.619 340 V N 1.580 121.566 119.914 0.120 0.000 2.720 340 V HA -0.142 3.976 4.120 -0.003 0.000 0.307 340 V C 0.995 177.216 176.094 0.212 0.000 1.071 340 V CA 0.430 62.816 62.300 0.143 0.000 1.199 340 V CB 0.706 32.558 31.823 0.050 0.000 0.900 340 V HN 0.434 nan 8.190 nan 0.000 0.494 341 N N 4.132 122.979 118.700 0.245 0.000 2.868 341 N HA 0.054 4.793 4.740 -0.003 0.000 0.252 341 N C 0.998 176.602 175.510 0.157 0.000 1.130 341 N CA -0.264 52.909 53.050 0.205 0.000 1.026 341 N CB 0.228 38.854 38.487 0.231 0.000 1.335 341 N HN 0.852 nan 8.380 nan 0.000 0.516 342 C N 0.439 119.832 119.300 0.155 0.000 2.443 342 C HA 0.204 4.662 4.460 -0.003 0.000 0.290 342 C C 1.670 176.763 174.990 0.172 0.000 1.476 342 C CA 0.213 59.334 59.018 0.172 0.000 1.772 342 C CB -1.314 26.596 27.740 0.284 0.000 1.714 342 C HN 0.570 nan 8.230 nan 0.000 0.562 343 G N 0.741 109.643 108.800 0.171 0.000 3.502 343 G HA2 0.192 4.150 3.960 -0.003 0.000 0.267 343 G HA3 0.192 4.150 3.960 -0.003 0.000 0.267 343 G C 1.608 176.633 174.900 0.208 0.000 1.090 343 G CA 0.085 45.333 45.100 0.248 0.000 0.795 343 G HN 0.769 nan 8.290 nan 0.000 0.535 344 R N -0.070 120.522 120.500 0.154 0.000 2.235 344 R HA 0.132 4.471 4.340 -0.003 0.000 0.213 344 R C 1.892 178.245 176.300 0.088 0.000 1.059 344 R CA 0.322 56.497 56.100 0.125 0.000 0.997 344 R CB -0.200 30.170 30.300 0.118 0.000 0.884 344 R HN 0.177 nan 8.270 nan 0.000 0.462 345 R N 0.861 121.405 120.500 0.075 0.000 2.240 345 R HA 0.131 4.469 4.340 -0.003 0.000 0.203 345 R C 0.032 176.330 176.300 -0.004 0.000 1.011 345 R CA 0.186 56.307 56.100 0.035 0.000 1.007 345 R CB 0.373 30.692 30.300 0.032 0.000 0.911 345 R HN -0.015 nan 8.270 nan 0.000 0.468 346 V N 3.209 123.110 119.914 -0.021 0.000 2.421 346 V HA -0.029 4.090 4.120 -0.003 0.000 0.271 346 V C 0.373 176.457 176.094 -0.017 0.000 1.031 346 V CA 0.265 62.508 62.300 -0.095 0.000 1.032 346 V CB 0.801 32.477 31.823 -0.245 0.000 1.009 346 V HN 0.185 nan 8.190 nan 0.000 0.477 347 Q N 3.196 122.976 119.800 -0.033 0.000 2.354 347 Q HA 0.352 4.690 4.340 -0.003 0.000 0.244 347 Q C 1.499 177.490 176.000 -0.016 0.000 0.969 347 Q CA 0.330 56.122 55.803 -0.017 0.000 0.885 347 Q CB 1.124 29.848 28.738 -0.023 0.000 1.241 347 Q HN 0.779 nan 8.270 nan 0.000 0.461 348 A N 1.939 124.748 122.820 -0.018 0.000 1.958 348 A HA -0.265 4.054 4.320 -0.003 0.000 0.221 348 A C 2.033 179.603 177.584 -0.024 0.000 1.178 348 A CA 2.507 54.527 52.037 -0.029 0.000 0.642 348 A CB -0.639 18.345 19.000 -0.027 0.000 0.816 348 A HN 0.803 nan 8.150 nan 0.000 0.453 349 S N -1.102 114.586 115.700 -0.019 0.000 2.423 349 S HA -0.095 4.373 4.470 -0.003 0.000 0.231 349 S C 1.813 176.408 174.600 -0.009 0.000 1.014 349 S CA 0.938 59.128 58.200 -0.016 0.000 0.965 349 S CB -0.252 62.935 63.200 -0.021 0.000 0.785 349 S HN 0.484 nan 8.310 nan 0.000 0.495 350 R N 1.194 121.687 120.500 -0.012 0.000 2.193 350 R HA 0.267 4.606 4.340 -0.003 0.000 0.213 350 R C 2.125 178.447 176.300 0.037 0.000 1.055 350 R CA 0.468 56.567 56.100 -0.002 0.000 0.995 350 R CB -1.657 28.608 30.300 -0.058 0.000 0.893 350 R HN 0.436 nan 8.270 nan 0.000 0.459 351 V N 1.662 121.602 119.914 0.043 0.000 2.636 351 V HA -0.272 3.846 4.120 -0.003 0.000 0.258 351 V C 2.600 178.743 176.094 0.082 0.000 1.092 351 V CA 1.968 64.311 62.300 0.071 0.000 1.110 351 V CB -0.633 31.152 31.823 -0.064 0.000 0.685 351 V HN 0.320 nan 8.190 nan 0.000 0.481 352 R N -0.369 120.171 120.500 0.065 0.000 2.055 352 R HA -0.183 4.155 4.340 -0.003 0.000 0.228 352 R C 2.417 178.788 176.300 0.117 0.000 1.143 352 R CA 1.947 58.094 56.100 0.077 0.000 0.945 352 R CB -0.505 29.828 30.300 0.055 0.000 0.841 352 R HN 0.638 nan 8.270 nan 0.000 0.429 353 H N 1.097 120.167 119.070 -0.001 0.000 2.340 353 H HA -0.147 4.407 4.556 -0.003 0.000 0.294 353 H C 2.097 177.429 175.328 0.007 0.000 1.056 353 H CA 2.688 58.723 56.048 -0.022 0.000 1.185 353 H CB -0.787 28.933 29.762 -0.070 0.000 1.379 353 H HN 0.228 nan 8.280 nan 0.000 0.540 354 I N 0.020 120.427 120.570 -0.272 0.000 2.141 354 I HA -0.390 3.778 4.170 -0.003 0.000 0.243 354 I C 2.509 178.694 176.117 0.112 0.000 1.035 354 I CA 2.272 63.452 61.300 -0.200 0.000 1.302 354 I CB -0.426 37.543 38.000 -0.051 0.000 1.006 354 I HN 0.406 nan 8.210 nan 0.000 0.413 355 Q N -0.316 119.607 119.800 0.205 0.000 2.435 355 Q HA -0.151 4.188 4.340 -0.003 0.000 0.207 355 Q C 1.920 178.052 176.000 0.220 0.000 0.956 355 Q CA 0.832 56.815 55.803 0.299 0.000 0.917 355 Q CB 0.059 28.936 28.738 0.231 0.000 0.997 355 Q HN 0.544 nan 8.270 nan 0.000 0.497 356 Q N -0.197 119.685 119.800 0.137 0.000 2.178 356 Q HA -0.071 4.268 4.340 -0.003 0.000 0.195 356 Q C 1.251 177.311 176.000 0.100 0.000 0.960 356 Q CA 0.669 56.536 55.803 0.107 0.000 0.843 356 Q CB 0.014 28.804 28.738 0.088 0.000 0.927 356 Q HN 0.323 nan 8.270 nan 0.000 0.487 357 E N -0.267 119.945 120.200 0.020 0.000 2.463 357 E HA -0.132 4.217 4.350 -0.003 0.000 0.201 357 E C 1.382 178.044 176.600 0.102 0.000 1.045 357 E CA 0.481 56.880 56.400 -0.002 0.000 0.872 357 E CB 0.071 29.634 29.700 -0.228 0.000 0.797 357 E HN 0.312 nan 8.360 nan 0.000 0.538 358 F N 0.785 120.829 119.950 0.156 0.000 2.262 358 F HA 0.022 4.547 4.527 -0.003 0.000 0.292 358 F C 2.056 177.864 175.800 0.013 0.000 1.081 358 F CA 0.581 58.637 58.000 0.093 0.000 1.355 358 F CB -0.297 38.766 39.000 0.106 0.000 1.069 358 F HN -0.012 nan 8.300 nan 0.000 0.506 359 N N -0.083 118.752 118.700 0.226 0.000 2.272 359 N HA -0.212 4.527 4.740 -0.003 0.000 0.185 359 N C 2.094 177.645 175.510 0.068 0.000 1.014 359 N CA 0.697 53.814 53.050 0.112 0.000 0.870 359 N CB -0.050 38.492 38.487 0.092 0.000 0.975 359 N HN 0.219 nan 8.380 nan 0.000 0.433 360 R N 0.890 121.436 120.500 0.077 0.000 2.156 360 R HA 0.013 4.351 4.340 -0.003 0.000 0.207 360 R C 2.144 178.455 176.300 0.018 0.000 1.040 360 R CA 0.193 56.322 56.100 0.048 0.000 1.013 360 R CB -0.163 30.174 30.300 0.062 0.000 0.931 360 R HN 0.100 nan 8.270 nan 0.000 0.465 361 L N 2.022 123.246 121.223 0.001 0.000 2.046 361 L HA -0.146 4.192 4.340 -0.003 0.000 0.208 361 L C 2.248 179.033 176.870 -0.142 0.000 1.077 361 L CA 1.887 56.640 54.840 -0.144 0.000 0.747 361 L CB -0.281 41.509 42.059 -0.449 0.000 0.896 361 L HN 0.148 nan 8.230 nan 0.000 0.432 362 R N -0.472 119.978 120.500 -0.084 0.000 2.236 362 R HA 0.051 4.389 4.340 -0.003 0.000 0.208 362 R C 1.174 177.433 176.300 -0.070 0.000 1.036 362 R CA 0.441 56.486 56.100 -0.091 0.000 1.001 362 R CB -0.732 29.527 30.300 -0.068 0.000 0.896 362 R HN 0.462 nan 8.270 nan 0.000 0.464 366 I N -0.290 120.244 120.570 -0.060 0.000 3.818 366 I HA 0.106 4.274 4.170 -0.003 0.000 0.242 366 I C 1.564 177.682 176.117 0.002 0.000 1.111 366 I CA 0.137 61.421 61.300 -0.028 0.000 1.576 366 I CB -0.070 37.892 38.000 -0.064 0.000 1.572 366 I HN -0.019 nan 8.210 nan 0.000 0.450 367 D N 2.232 122.625 120.400 -0.011 0.000 2.088 367 D HA -0.144 4.494 4.640 -0.003 0.000 0.191 367 D C 1.202 177.504 176.300 0.004 0.000 0.992 367 D CA 1.364 55.363 54.000 -0.002 0.000 0.831 367 D CB -0.370 40.427 40.800 -0.006 0.000 0.973 367 D HN 0.212 nan 8.370 nan 0.000 0.447 368 K N 1.517 121.915 120.400 -0.003 0.000 2.745 368 K HA 0.050 4.369 4.320 -0.003 0.000 0.223 368 K C 1.313 177.911 176.600 -0.004 0.000 1.057 368 K CA -0.078 56.208 56.287 -0.001 0.000 1.217 368 K CB 0.304 32.801 32.500 -0.005 0.000 0.993 368 K HN 0.372 nan 8.250 nan 0.000 0.478 369 E N 1.225 121.434 120.200 0.015 0.000 2.097 369 E HA -0.173 4.176 4.350 -0.003 0.000 0.196 369 E C 0.854 177.457 176.600 0.005 0.000 1.000 369 E CA 1.477 57.899 56.400 0.036 0.000 0.804 369 E CB 0.190 29.949 29.700 0.100 0.000 0.740 369 E HN 0.166 nan 8.360 nan 0.000 0.454 370 S N 0.125 115.832 115.700 0.012 0.000 2.507 370 S HA -0.106 4.363 4.470 -0.003 0.000 0.235 370 S C 1.313 175.921 174.600 0.013 0.000 0.988 370 S CA 0.767 58.974 58.200 0.011 0.000 0.944 370 S CB -0.014 63.196 63.200 0.015 0.000 0.762 370 S HN 0.304 nan 8.310 nan 0.000 0.526 371 E N 0.420 120.626 120.200 0.010 0.000 2.558 371 E HA 0.247 4.595 4.350 -0.003 0.000 0.205 371 E C -0.524 176.092 176.600 0.026 0.000 1.006 371 E CA -0.196 56.216 56.400 0.020 0.000 0.961 371 E CB 0.225 29.935 29.700 0.017 0.000 1.044 371 E HN 0.383 nan 8.360 nan 0.000 0.465 372 L N 2.285 123.513 121.223 0.009 0.000 2.360 372 L HA 0.212 4.550 4.340 -0.003 0.000 0.276 372 L C -0.141 176.840 176.870 0.185 0.000 1.121 372 L CA 0.396 55.233 54.840 -0.005 0.000 0.845 372 L CB 0.582 42.510 42.059 -0.217 0.000 1.143 372 L HN -0.077 nan 8.230 nan 0.000 0.452 373 K N 4.148 124.717 120.400 0.283 0.000 2.507 373 K HA 0.152 4.471 4.320 -0.003 0.000 0.252 373 K C 0.283 177.248 176.600 0.608 0.000 0.943 373 K CA -0.653 55.871 56.287 0.395 0.000 0.808 373 K CB 2.081 34.725 32.500 0.239 0.000 1.142 373 K HN 0.318 nan 8.250 nan 0.000 0.426 374 F N 3.228 123.474 119.950 0.493 0.000 2.091 374 F HA -0.209 4.316 4.527 -0.003 0.000 0.299 374 F C 1.107 177.127 175.800 0.367 0.000 1.103 374 F CA 1.837 60.031 58.000 0.324 0.000 1.228 374 F CB 0.268 39.234 39.000 -0.057 0.000 0.984 374 F HN 0.575 nan 8.300 nan 0.000 0.477 375 D N -0.109 120.466 120.400 0.292 0.000 2.332 375 D HA -0.072 4.566 4.640 -0.003 0.000 0.244 375 D C 1.441 177.819 176.300 0.130 0.000 1.136 375 D CA 0.690 54.788 54.000 0.163 0.000 0.884 375 D CB 0.055 40.986 40.800 0.218 0.000 0.906 375 D HN 0.557 nan 8.370 nan 0.000 0.520 376 E N -0.464 119.830 120.200 0.158 0.000 2.474 376 E HA 0.006 4.355 4.350 -0.003 0.000 0.215 376 E C 1.556 178.218 176.600 0.103 0.000 0.867 376 E CA 0.126 56.598 56.400 0.120 0.000 1.135 376 E CB 0.302 30.075 29.700 0.123 0.000 1.147 376 E HN -0.103 nan 8.360 nan 0.000 0.534 377 V N 0.254 120.258 119.914 0.151 0.000 2.535 377 V HA 0.086 4.205 4.120 -0.003 0.000 0.246 377 V C 0.460 176.502 176.094 -0.087 0.000 1.045 377 V CA 1.033 63.369 62.300 0.060 0.000 1.058 377 V CB -0.256 31.659 31.823 0.154 0.000 0.689 377 V HN 0.207 nan 8.190 nan 0.000 0.461 378 F N 2.522 122.421 119.950 -0.084 0.000 2.732 378 F HA 0.439 4.965 4.527 -0.003 0.000 0.312 378 F C 0.742 176.467 175.800 -0.126 0.000 1.240 378 F CA -0.481 57.423 58.000 -0.159 0.000 1.211 378 F CB -0.010 38.700 39.000 -0.484 0.000 1.331 378 F HN 0.149 nan 8.300 nan 0.000 0.537 379 R N -0.917 119.606 120.500 0.038 0.000 2.707 379 R HA 0.359 4.697 4.340 -0.003 0.000 0.272 379 R C -0.607 175.681 176.300 -0.019 0.000 1.011 379 R CA -0.987 55.127 56.100 0.024 0.000 0.893 379 R CB 1.105 31.429 30.300 0.041 0.000 1.233 379 R HN -0.031 nan 8.270 nan 0.000 0.464 380 E N 1.065 121.253 120.200 -0.020 0.000 3.048 380 E HA -0.163 4.185 4.350 -0.003 0.000 0.280 380 E C -0.734 175.838 176.600 -0.047 0.000 0.905 380 E CA 1.174 57.549 56.400 -0.041 0.000 0.977 380 E CB 0.556 30.238 29.700 -0.029 0.000 0.954 380 E HN 0.581 nan 8.360 nan 0.000 0.500 381 S N 3.235 118.897 115.700 -0.063 0.000 2.317 381 S HA 0.046 4.515 4.470 -0.003 0.000 0.144 381 S C -0.952 173.603 174.600 -0.075 0.000 1.660 381 S CA -0.910 57.257 58.200 -0.056 0.000 1.273 381 S CB 0.044 63.215 63.200 -0.050 0.000 1.330 381 S HN 0.390 nan 8.310 nan 0.000 0.395 382 D N 2.444 122.800 120.400 -0.073 0.000 2.359 382 D HA 0.119 4.758 4.640 -0.003 0.000 0.273 382 D C 0.565 176.794 176.300 -0.117 0.000 1.362 382 D CA 0.023 53.969 54.000 -0.091 0.000 1.010 382 D CB 0.714 41.473 40.800 -0.068 0.000 1.090 382 D HN 0.338 nan 8.370 nan 0.000 0.521 383 T N 0.719 115.161 114.554 -0.187 0.000 3.154 383 T HA 0.105 4.454 4.350 -0.003 0.000 0.258 383 T C 0.616 175.130 174.700 -0.311 0.000 0.899 383 T CA 0.152 62.099 62.100 -0.254 0.000 0.908 383 T CB 0.658 69.321 68.868 -0.341 0.000 1.260 383 T HN 0.392 nan 8.240 nan 0.000 0.521 384 V N 0.000 119.710 119.914 -0.340 0.000 2.409 384 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 384 V CA 0.000 62.134 62.300 -0.276 0.000 1.235 384 V CB 0.000 31.620 31.823 -0.338 0.000 1.184 384 V HN 0.000 nan 8.190 nan 0.000 0.556