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 3jze_1_A DATA FIRST_RESID 5 DATA SEQUENCE SQVLKIRRPD DWHVHLRDGD MLKTVVPYTS EIYGRAIVMP NLASPITTVD DATA SEQUENCE AAIAYRQRIL DAVPAGHDFT PLMTCYLTDS LDADELERGF HEGVFTAAXL DATA SEQUENCE YPANATTNSS HGVTSVDAIM PVLERMEKLG IPLLVHGEVT HADVDIFDRE DATA SEQUENCE ARFIDTVMEP LRQRLTALKV VFEHITTKDA AQYVRDGNDY LAATITPQHL DATA SEQUENCE MFNRNDMLVG GIRPHLYCLP ILKRNIHQQA LRELVASGFT RAFLGTDSAP DATA SEQUENCE HSRHRKETSC GCAGCFNAPS ALGSYAAVFE EMNALAHFEA FCSLNGPQFY DATA SEQUENCE GLPMNTGWVE LVRDEQQIPG NIALADDSLV PFLAGETVRW SVKK 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.569 174.600 -0.052 0.000 1.055 5 S CA 0.000 58.159 58.200 -0.069 0.000 1.107 5 S CB 0.000 63.168 63.200 -0.054 0.000 0.593 6 Q N 2.612 122.364 119.800 -0.080 0.000 2.300 6 Q HA 0.367 4.728 4.340 0.034 0.000 0.280 6 Q C -1.064 174.975 176.000 0.065 0.000 1.033 6 Q CA 0.475 56.272 55.803 -0.010 0.000 0.903 6 Q CB 0.643 29.372 28.738 -0.015 0.000 1.195 6 Q HN 0.355 nan 8.270 nan 0.000 0.386 7 V N 5.469 125.456 119.914 0.120 0.000 2.513 7 V HA 0.394 4.535 4.120 0.034 0.000 0.299 7 V C -0.744 175.469 176.094 0.198 0.000 1.035 7 V CA -0.879 61.518 62.300 0.163 0.000 0.889 7 V CB 1.573 33.448 31.823 0.086 0.000 0.988 7 V HN 0.689 nan 8.190 nan 0.000 0.440 8 L N 5.028 126.392 121.223 0.234 0.000 2.345 8 L HA 0.541 4.902 4.340 0.034 0.000 0.274 8 L C -0.373 176.579 176.870 0.138 0.000 0.999 8 L CA -0.257 54.670 54.840 0.145 0.000 0.849 8 L CB 1.114 43.183 42.059 0.016 0.000 1.220 8 L HN 0.678 nan 8.230 nan 0.000 0.422 9 K N 6.514 126.978 120.400 0.108 0.000 2.240 9 K HA 0.680 5.020 4.320 0.034 0.000 0.271 9 K C -0.871 175.835 176.600 0.177 0.000 1.018 9 K CA -0.592 55.764 56.287 0.116 0.000 0.874 9 K CB 0.851 33.359 32.500 0.013 0.000 1.098 9 K HN 0.753 nan 8.250 nan 0.000 0.458 10 I N -0.195 120.523 120.570 0.246 0.000 3.002 10 I HA 0.574 4.764 4.170 0.034 0.000 0.310 10 I C -0.603 175.709 176.117 0.325 0.000 1.087 10 I CA -1.492 59.956 61.300 0.247 0.000 1.017 10 I CB 1.720 39.772 38.000 0.087 0.000 1.226 10 I HN 0.406 nan 8.210 nan 0.000 0.443 11 R N 2.594 123.189 120.500 0.158 0.000 2.623 11 R HA 0.140 4.501 4.340 0.034 0.000 0.271 11 R C -0.001 176.185 176.300 -0.191 0.000 1.043 11 R CA 0.050 56.016 56.100 -0.225 0.000 1.083 11 R CB 0.309 30.452 30.300 -0.263 0.000 0.974 11 R HN 0.768 nan 8.270 nan 0.000 0.436 12 R N 5.970 126.299 120.500 -0.286 0.000 2.485 12 R HA -0.022 4.339 4.340 0.034 0.000 0.304 12 R C -1.922 174.278 176.300 -0.166 0.000 0.934 12 R CA -0.688 55.292 56.100 -0.200 0.000 1.102 12 R CB 0.207 30.378 30.300 -0.214 0.000 0.906 12 R HN 0.508 nan 8.270 nan 0.000 0.407 13 P HA 0.187 nan 4.420 nan 0.000 0.279 13 P C -1.163 176.160 177.300 0.038 0.000 1.282 13 P CA -0.249 62.808 63.100 -0.073 0.000 0.788 13 P CB 0.936 32.588 31.700 -0.080 0.000 1.139 14 D N -0.724 119.702 120.400 0.044 0.000 2.601 14 D HA 0.244 4.904 4.640 0.034 0.000 0.230 14 D C -1.106 174.954 176.300 -0.401 0.000 1.106 14 D CA 0.079 53.925 54.000 -0.257 0.000 0.873 14 D CB 1.831 42.193 40.800 -0.730 0.000 1.515 14 D HN 0.295 nan 8.370 nan 0.000 0.468 15 D N 0.828 120.819 120.400 -0.680 0.000 2.441 15 D HA 0.170 4.830 4.640 0.034 0.000 0.231 15 D C -0.238 175.747 176.300 -0.524 0.000 1.073 15 D CA -0.580 53.047 54.000 -0.621 0.000 0.850 15 D CB 0.349 40.645 40.800 -0.839 0.000 1.062 15 D HN 0.344 nan 8.370 nan 0.000 0.524 16 W N 2.218 123.505 121.300 -0.022 0.000 3.377 16 W HA 0.148 4.807 4.660 -0.002 0.000 0.277 16 W C 0.530 177.135 176.519 0.143 0.000 1.311 16 W CA -0.312 57.060 57.345 0.045 0.000 1.703 16 W CB -0.159 29.425 29.460 0.206 0.000 1.095 16 W HN 0.517 nan 8.180 nan 0.000 0.715 17 H N -0.967 118.168 119.070 0.107 0.000 3.288 17 H HA 0.378 4.955 4.556 0.036 0.000 0.337 17 H C -1.677 173.667 175.328 0.027 0.000 1.363 17 H CA -0.530 55.570 56.048 0.088 0.000 1.641 17 H CB 0.521 30.369 29.762 0.145 0.000 2.077 17 H HN -0.203 nan 8.280 nan 0.000 0.522 18 V N 5.017 124.976 119.914 0.076 0.000 3.007 18 V HA 0.411 4.552 4.120 0.034 0.000 0.311 18 V C -1.168 174.904 176.094 -0.037 0.000 1.120 18 V CA -0.520 61.837 62.300 0.096 0.000 0.980 18 V CB 2.253 34.100 31.823 0.040 0.000 1.033 18 V HN 0.802 nan 8.190 nan 0.000 0.429 19 H N 6.731 125.931 119.070 0.216 0.000 2.511 19 H HA 0.433 5.012 4.556 0.038 0.000 0.328 19 H C 0.077 175.504 175.328 0.164 0.000 1.044 19 H CA -0.292 55.874 56.048 0.197 0.000 1.212 19 H CB 1.981 31.848 29.762 0.175 0.000 1.428 19 H HN 0.504 nan 8.280 nan 0.000 0.483 20 L N 2.152 123.538 121.223 0.273 0.000 2.616 20 L HA 0.081 4.442 4.340 0.034 0.000 0.229 20 L C 0.744 177.745 176.870 0.218 0.000 1.110 20 L CA -0.055 54.914 54.840 0.215 0.000 0.884 20 L CB 0.132 42.290 42.059 0.165 0.000 1.115 20 L HN 0.500 nan 8.230 nan 0.000 0.481 21 R N 0.566 121.214 120.500 0.246 0.000 3.860 21 R HA -0.218 4.143 4.340 0.034 0.000 0.460 21 R C -0.324 176.098 176.300 0.204 0.000 0.241 21 R CA 1.298 57.490 56.100 0.153 0.000 1.452 21 R CB -1.318 29.008 30.300 0.044 0.000 1.021 21 R HN 0.219 nan 8.270 nan 0.000 0.555 22 D N -1.514 118.955 120.400 0.115 0.000 2.677 22 D HA 0.532 5.192 4.640 0.034 0.000 0.298 22 D C 0.721 177.069 176.300 0.080 0.000 1.250 22 D CA 1.057 55.136 54.000 0.131 0.000 0.888 22 D CB 1.191 42.013 40.800 0.036 0.000 1.397 22 D HN 0.729 nan 8.370 nan 0.000 0.461 23 G N 1.220 110.066 108.800 0.078 0.000 2.611 23 G HA2 -0.377 3.604 3.960 0.034 0.000 0.301 23 G HA3 -0.377 3.604 3.960 0.034 0.000 0.301 23 G C 0.856 175.783 174.900 0.045 0.000 1.233 23 G CA 1.047 46.178 45.100 0.052 0.000 0.993 23 G HN 0.613 nan 8.290 nan 0.000 0.553 24 D N -0.642 119.777 120.400 0.031 0.000 2.178 24 D HA 0.019 4.680 4.640 0.034 0.000 0.202 24 D C 2.510 178.821 176.300 0.018 0.000 0.974 24 D CA 2.059 56.074 54.000 0.025 0.000 0.841 24 D CB -0.139 40.672 40.800 0.020 0.000 0.953 24 D HN 0.362 nan 8.370 nan 0.000 0.478 25 M N 0.172 119.777 119.600 0.008 0.000 2.086 25 M HA -0.050 4.451 4.480 0.034 0.000 0.261 25 M C 2.022 178.324 176.300 0.003 0.000 1.067 25 M CA 1.295 56.582 55.300 -0.022 0.000 1.116 25 M CB -0.700 31.875 32.600 -0.041 0.000 1.348 25 M HN 0.235 nan 8.290 nan 0.000 0.407 26 L N -0.169 121.081 121.223 0.045 0.000 2.013 26 L HA -0.311 4.049 4.340 0.034 0.000 0.212 26 L C 2.071 178.979 176.870 0.064 0.000 1.073 26 L CA 1.870 56.758 54.840 0.079 0.000 0.753 26 L CB -0.492 41.644 42.059 0.129 0.000 0.890 26 L HN 0.329 nan 8.230 nan 0.000 0.432 27 K N -0.890 119.541 120.400 0.051 0.000 2.103 27 K HA -0.145 4.195 4.320 0.034 0.000 0.207 27 K C 1.887 178.517 176.600 0.049 0.000 1.048 27 K CA 1.938 58.248 56.287 0.039 0.000 0.930 27 K CB -0.284 32.234 32.500 0.029 0.000 0.716 27 K HN 0.433 nan 8.250 nan 0.000 0.444 28 T N 0.776 115.367 114.554 0.061 0.000 2.851 28 T HA -0.075 4.295 4.350 0.034 0.000 0.262 28 T C 2.030 176.865 174.700 0.226 0.000 1.043 28 T CA 1.427 63.592 62.100 0.109 0.000 1.140 28 T CB -0.011 68.898 68.868 0.068 0.000 0.872 28 T HN 0.208 nan 8.240 nan 0.000 0.446 29 V N -0.500 119.516 119.914 0.170 0.000 2.878 29 V HA 0.096 4.236 4.120 0.034 0.000 0.250 29 V C 2.332 178.614 176.094 0.312 0.000 1.075 29 V CA 0.450 62.938 62.300 0.313 0.000 1.096 29 V CB -1.017 30.860 31.823 0.089 0.000 0.724 29 V HN 0.243 nan 8.190 nan 0.000 0.467 30 V N 1.225 121.225 119.914 0.142 0.000 2.282 30 V HA -0.162 3.979 4.120 0.034 0.000 0.249 30 V C 0.504 176.591 176.094 -0.011 0.000 1.057 30 V CA 3.128 65.449 62.300 0.035 0.000 1.032 30 V CB -1.954 29.868 31.823 -0.002 0.000 0.645 30 V HN 0.502 nan 8.190 nan 0.000 0.447 31 P HA -0.164 nan 4.420 nan 0.000 0.218 31 P C 1.315 178.587 177.300 -0.047 0.000 1.148 31 P CA 1.496 64.570 63.100 -0.042 0.000 0.822 31 P CB -0.152 31.461 31.700 -0.145 0.000 0.784 32 Y N -1.014 119.348 120.300 0.103 0.000 2.274 32 Y HA -0.136 4.434 4.550 0.033 0.000 0.290 32 Y C 2.389 178.342 175.900 0.089 0.000 1.145 32 Y CA 1.539 59.703 58.100 0.106 0.000 1.203 32 Y CB -1.393 37.160 38.460 0.155 0.000 0.984 32 Y HN -0.025 nan 8.280 nan 0.000 0.533 33 T N -1.382 113.266 114.554 0.157 0.000 2.901 33 T HA -0.112 4.259 4.350 0.034 0.000 0.252 33 T C 2.141 176.761 174.700 -0.133 0.000 1.035 33 T CA 1.276 63.419 62.100 0.072 0.000 1.142 33 T CB -0.408 68.401 68.868 -0.097 0.000 0.869 33 T HN 0.454 nan 8.240 nan 0.000 0.442 34 S N 1.706 117.152 115.700 -0.424 0.000 2.423 34 S HA -0.092 4.399 4.470 0.034 0.000 0.231 34 S C 1.924 176.436 174.600 -0.148 0.000 1.014 34 S CA 1.152 59.068 58.200 -0.474 0.000 0.965 34 S CB -0.398 62.611 63.200 -0.320 0.000 0.785 34 S HN 0.592 nan 8.310 nan 0.000 0.495 35 E N 0.413 120.469 120.200 -0.239 0.000 2.150 35 E HA -0.096 4.274 4.350 0.034 0.000 0.193 35 E C 1.402 177.789 176.600 -0.354 0.000 0.985 35 E CA 1.248 57.263 56.400 -0.642 0.000 0.814 35 E CB 0.038 29.517 29.700 -0.367 0.000 0.752 35 E HN 0.552 nan 8.360 nan 0.000 0.466 36 I N -0.442 119.990 120.570 -0.232 0.000 3.616 36 I HA 0.039 4.230 4.170 0.034 0.000 0.296 36 I C 0.181 176.026 176.117 -0.453 0.000 1.226 36 I CA 0.347 61.431 61.300 -0.360 0.000 1.394 36 I CB -0.441 37.245 38.000 -0.524 0.000 1.171 36 I HN -0.045 nan 8.210 nan 0.000 0.442 37 Y N 0.650 120.924 120.300 -0.045 0.000 2.342 37 Y HA 0.541 5.110 4.550 0.031 0.000 0.334 37 Y C 1.605 177.550 175.900 0.075 0.000 1.067 37 Y CA -0.341 57.748 58.100 -0.017 0.000 1.128 37 Y CB 1.316 39.761 38.460 -0.025 0.000 1.200 37 Y HN -0.063 nan 8.280 nan 0.000 0.464 38 G N 2.472 111.332 108.800 0.100 0.000 2.403 38 G HA2 0.007 3.988 3.960 0.034 0.000 0.216 38 G HA3 0.007 3.988 3.960 0.034 0.000 0.216 38 G C 0.348 175.223 174.900 -0.040 0.000 1.154 38 G CA 0.255 45.369 45.100 0.023 0.000 0.784 38 G HN 0.520 nan 8.290 nan 0.000 0.538 39 R N -1.435 118.994 120.500 -0.119 0.000 2.774 39 R HA 0.682 5.043 4.340 0.034 0.000 0.272 39 R C -1.504 174.612 176.300 -0.307 0.000 1.000 39 R CA -0.491 55.405 56.100 -0.340 0.000 0.906 39 R CB 2.255 32.272 30.300 -0.471 0.000 1.227 39 R HN 0.192 nan 8.270 nan 0.000 0.468 40 A N 2.060 124.717 122.820 -0.272 0.000 2.488 40 A HA 0.482 4.823 4.320 0.034 0.000 0.298 40 A C -1.061 176.396 177.584 -0.212 0.000 1.044 40 A CA -0.704 51.202 52.037 -0.219 0.000 0.693 40 A CB 1.174 20.238 19.000 0.106 0.000 1.272 40 A HN 0.491 nan 8.150 nan 0.000 0.402 41 I N 3.111 123.555 120.570 -0.210 0.000 2.406 41 I HA 0.120 4.311 4.170 0.034 0.000 0.293 41 I C 0.022 176.115 176.117 -0.041 0.000 1.101 41 I CA 0.138 61.395 61.300 -0.071 0.000 1.334 41 I CB 0.524 38.548 38.000 0.040 0.000 1.421 41 I HN 0.305 nan 8.210 nan 0.000 0.513 42 V N 7.723 127.638 119.914 0.002 0.000 2.408 42 V HA 0.198 4.339 4.120 0.034 0.000 0.267 42 V C 0.800 176.937 176.094 0.073 0.000 1.047 42 V CA -0.659 61.666 62.300 0.041 0.000 0.937 42 V CB 1.010 32.863 31.823 0.049 0.000 0.999 42 V HN 0.552 nan 8.190 nan 0.000 0.472 43 M N 8.154 127.744 119.600 -0.018 0.000 2.248 43 M HA 0.231 4.731 4.480 0.034 0.000 0.337 43 M C -1.373 175.078 176.300 0.251 0.000 1.121 43 M CA -2.196 53.113 55.300 0.015 0.000 1.155 43 M CB 0.469 32.906 32.600 -0.273 0.000 1.514 43 M HN 0.343 nan 8.290 nan 0.000 0.452 44 P HA 0.060 nan 4.420 nan 0.000 0.268 44 P C -0.244 177.271 177.300 0.358 0.000 1.329 44 P CA 0.154 63.473 63.100 0.365 0.000 0.899 44 P CB -0.257 31.680 31.700 0.395 0.000 1.378 45 N N 1.475 120.407 118.700 0.387 0.000 3.243 45 N HA 0.040 4.800 4.740 0.034 0.000 0.310 45 N C -0.028 175.516 175.510 0.058 0.000 1.313 45 N CA 0.011 53.193 53.050 0.219 0.000 1.204 45 N CB -0.804 37.725 38.487 0.069 0.000 1.483 45 N HN 0.175 nan 8.380 nan 0.000 0.553 46 L N -0.144 121.052 121.223 -0.044 0.000 2.468 46 L HA 0.299 4.659 4.340 0.034 0.000 0.254 46 L C 1.805 178.609 176.870 -0.109 0.000 1.171 46 L CA -0.633 54.137 54.840 -0.117 0.000 0.809 46 L CB 0.259 42.159 42.059 -0.265 0.000 1.155 46 L HN 0.211 nan 8.230 nan 0.000 0.473 47 A N 0.439 123.207 122.820 -0.086 0.000 1.927 47 A HA -0.181 4.159 4.320 0.034 0.000 0.220 47 A C 1.367 178.906 177.584 -0.075 0.000 1.185 47 A CA 2.077 54.079 52.037 -0.058 0.000 0.639 47 A CB -0.366 18.609 19.000 -0.043 0.000 0.820 47 A HN 0.553 nan 8.150 nan 0.000 0.451 48 S N 0.820 116.449 115.700 -0.119 0.000 2.532 48 S HA 0.492 4.983 4.470 0.034 0.000 0.318 48 S C -2.766 171.704 174.600 -0.217 0.000 1.083 48 S CA -2.012 56.092 58.200 -0.160 0.000 1.131 48 S CB 0.794 63.919 63.200 -0.125 0.000 0.973 48 S HN 0.237 nan 8.310 nan 0.000 0.468 49 P HA 0.053 nan 4.420 nan 0.000 0.266 49 P C -0.329 176.848 177.300 -0.205 0.000 1.193 49 P CA -0.375 62.476 63.100 -0.416 0.000 0.770 49 P CB 0.310 31.389 31.700 -1.035 0.000 0.836 50 I N 3.641 124.187 120.570 -0.039 0.000 2.372 50 I HA 0.013 4.203 4.170 0.034 0.000 0.298 50 I C 1.538 177.751 176.117 0.158 0.000 1.137 50 I CA 0.774 62.138 61.300 0.107 0.000 1.314 50 I CB -0.875 37.268 38.000 0.238 0.000 1.444 50 I HN 0.468 nan 8.210 nan 0.000 0.541 51 T N 0.119 114.736 114.554 0.106 0.000 3.091 51 T HA 0.177 4.548 4.350 0.034 0.000 0.277 51 T C 0.541 175.336 174.700 0.159 0.000 0.996 51 T CA -0.232 61.927 62.100 0.100 0.000 0.897 51 T CB 0.121 69.004 68.868 0.024 0.000 1.109 51 T HN 0.526 nan 8.240 nan 0.000 0.534 52 T N -1.785 112.915 114.554 0.243 0.000 2.896 52 T HA 0.598 4.969 4.350 0.034 0.000 0.297 52 T C 1.032 175.903 174.700 0.285 0.000 1.108 52 T CA -0.538 61.706 62.100 0.240 0.000 1.004 52 T CB 1.750 70.688 68.868 0.117 0.000 1.159 52 T HN -0.191 nan 8.240 nan 0.000 0.499 53 V N 1.095 121.111 119.914 0.171 0.000 2.343 53 V HA -0.106 4.034 4.120 0.034 0.000 0.247 53 V C 2.278 178.341 176.094 -0.053 0.000 1.051 53 V CA 1.984 64.247 62.300 -0.063 0.000 1.036 53 V CB -0.750 31.035 31.823 -0.063 0.000 0.654 53 V HN 0.883 nan 8.190 nan 0.000 0.451 54 D N 0.530 120.935 120.400 0.009 0.000 2.144 54 D HA -0.096 4.564 4.640 0.034 0.000 0.199 54 D C 2.201 178.518 176.300 0.027 0.000 0.984 54 D CA 1.554 55.559 54.000 0.008 0.000 0.834 54 D CB -0.335 40.475 40.800 0.016 0.000 0.955 54 D HN 0.441 nan 8.370 nan 0.000 0.465 55 A N 0.870 123.723 122.820 0.055 0.000 1.898 55 A HA 0.003 4.344 4.320 0.034 0.000 0.216 55 A C 2.288 179.944 177.584 0.119 0.000 1.181 55 A CA 1.997 54.079 52.037 0.074 0.000 0.620 55 A CB -0.670 18.375 19.000 0.074 0.000 0.819 55 A HN 0.228 nan 8.150 nan 0.000 0.442 56 A N -0.122 122.767 122.820 0.114 0.000 1.930 56 A HA -0.032 4.309 4.320 0.034 0.000 0.217 56 A C 2.098 179.706 177.584 0.040 0.000 1.175 56 A CA 1.435 53.541 52.037 0.116 0.000 0.627 56 A CB -0.553 18.409 19.000 -0.064 0.000 0.815 56 A HN 0.496 nan 8.150 nan 0.000 0.443 57 I N -0.363 120.192 120.570 -0.025 0.000 2.252 57 I HA -0.239 3.952 4.170 0.034 0.000 0.245 57 I C 2.967 179.095 176.117 0.019 0.000 1.102 57 I CA 0.970 62.251 61.300 -0.031 0.000 1.385 57 I CB -0.353 37.618 38.000 -0.049 0.000 1.064 57 I HN 0.349 nan 8.210 nan 0.000 0.414 58 A N 0.309 123.160 122.820 0.052 0.000 1.902 58 A HA -0.283 4.058 4.320 0.034 0.000 0.217 58 A C 2.325 179.994 177.584 0.140 0.000 1.181 58 A CA 1.604 53.686 52.037 0.075 0.000 0.623 58 A CB -1.001 18.040 19.000 0.069 0.000 0.818 58 A HN 0.500 nan 8.150 nan 0.000 0.443 59 Y N 0.558 120.870 120.300 0.019 0.000 2.145 59 Y HA -0.176 4.395 4.550 0.035 0.000 0.286 59 Y C 2.459 178.381 175.900 0.037 0.000 1.145 59 Y CA 1.863 59.985 58.100 0.036 0.000 1.148 59 Y CB -0.623 37.871 38.460 0.056 0.000 0.981 59 Y HN 0.357 nan 8.280 nan 0.000 0.507 60 R N -0.105 120.369 120.500 -0.045 0.000 2.105 60 R HA -0.252 4.109 4.340 0.034 0.000 0.239 60 R C 2.298 178.547 176.300 -0.085 0.000 1.135 60 R CA 1.872 57.885 56.100 -0.146 0.000 0.967 60 R CB -0.273 29.969 30.300 -0.097 0.000 0.861 60 R HN 0.359 nan 8.270 nan 0.000 0.442 61 Q N 0.603 120.389 119.800 -0.024 0.000 2.119 61 Q HA -0.096 4.265 4.340 0.034 0.000 0.201 61 Q C 1.879 177.882 176.000 0.006 0.000 0.972 61 Q CA 1.674 57.472 55.803 -0.008 0.000 0.847 61 Q CB 0.018 28.760 28.738 0.006 0.000 0.903 61 Q HN 0.322 nan 8.270 nan 0.000 0.433 62 R N -0.376 120.145 120.500 0.034 0.000 2.096 62 R HA -0.075 4.286 4.340 0.034 0.000 0.235 62 R C 2.294 178.605 176.300 0.019 0.000 1.127 62 R CA 1.524 57.658 56.100 0.057 0.000 0.968 62 R CB -0.409 29.977 30.300 0.144 0.000 0.861 62 R HN 0.352 nan 8.270 nan 0.000 0.440 63 I N 0.885 121.423 120.570 -0.053 0.000 2.163 63 I HA -0.291 3.900 4.170 0.034 0.000 0.240 63 I C 2.282 178.409 176.117 0.018 0.000 1.081 63 I CA 1.323 62.592 61.300 -0.052 0.000 1.353 63 I CB -0.303 37.608 38.000 -0.147 0.000 1.054 63 I HN 0.119 nan 8.210 nan 0.000 0.407 64 L N 0.329 121.557 121.223 0.008 0.000 2.079 64 L HA -0.254 4.107 4.340 0.034 0.000 0.210 64 L C 2.108 178.988 176.870 0.016 0.000 1.081 64 L CA 1.226 56.081 54.840 0.025 0.000 0.752 64 L CB -0.805 41.252 42.059 -0.003 0.000 0.896 64 L HN 0.284 nan 8.230 nan 0.000 0.433 65 D N 0.291 120.696 120.400 0.008 0.000 2.221 65 D HA -0.158 4.503 4.640 0.034 0.000 0.204 65 D C 1.962 178.261 176.300 -0.002 0.000 0.982 65 D CA 1.502 55.505 54.000 0.004 0.000 0.857 65 D CB 0.076 40.882 40.800 0.011 0.000 0.934 65 D HN 0.363 nan 8.370 nan 0.000 0.475 66 A N 0.058 122.880 122.820 0.003 0.000 2.308 66 A HA 0.173 4.514 4.320 0.034 0.000 0.217 66 A C 0.826 178.388 177.584 -0.038 0.000 1.216 66 A CA -0.163 51.868 52.037 -0.009 0.000 0.864 66 A CB 0.447 19.453 19.000 0.009 0.000 0.902 66 A HN 0.009 nan 8.150 nan 0.000 0.499 67 V N 2.567 122.467 119.914 -0.024 0.000 2.455 67 V HA 0.190 4.330 4.120 0.034 0.000 0.273 67 V C -2.222 173.776 176.094 -0.160 0.000 1.045 67 V CA -1.356 60.911 62.300 -0.055 0.000 0.976 67 V CB 0.686 32.558 31.823 0.081 0.000 0.993 67 V HN 0.261 nan 8.190 nan 0.000 0.475 68 P HA 0.209 nan 4.420 nan 0.000 0.269 68 P C -0.256 176.858 177.300 -0.310 0.000 1.209 68 P CA -0.070 62.771 63.100 -0.432 0.000 0.776 68 P CB 0.500 31.746 31.700 -0.756 0.000 0.876 69 A N 2.343 125.075 122.820 -0.147 0.000 2.511 69 A HA 0.452 4.793 4.320 0.034 0.000 0.242 69 A C 1.463 179.048 177.584 0.002 0.000 1.069 69 A CA 0.800 52.807 52.037 -0.050 0.000 0.763 69 A CB -1.125 17.858 19.000 -0.028 0.000 1.001 69 A HN 0.858 nan 8.150 nan 0.000 0.498 70 G N 1.144 109.984 108.800 0.066 0.000 2.238 70 G HA2 -0.178 3.802 3.960 0.034 0.000 0.217 70 G HA3 -0.178 3.802 3.960 0.034 0.000 0.217 70 G C 0.165 175.193 174.900 0.215 0.000 0.996 70 G CA 0.263 45.437 45.100 0.124 0.000 0.632 70 G HN 1.017 nan 8.290 nan 0.000 0.503 71 H N 1.401 120.484 119.070 0.021 0.000 2.800 71 H HA 0.314 4.890 4.556 0.033 0.000 0.291 71 H C -0.662 174.709 175.328 0.072 0.000 1.076 71 H CA -0.323 55.748 56.048 0.037 0.000 1.452 71 H CB 1.244 31.025 29.762 0.032 0.000 1.461 71 H HN 0.122 nan 8.280 nan 0.000 0.488 72 D N 4.998 125.474 120.400 0.128 0.000 2.508 72 D HA 0.022 4.683 4.640 0.034 0.000 0.224 72 D C -1.075 175.312 176.300 0.144 0.000 1.171 72 D CA -0.073 53.980 54.000 0.087 0.000 1.006 72 D CB -0.791 40.019 40.800 0.016 0.000 1.073 72 D HN 0.249 nan 8.370 nan 0.000 0.513 73 F N 1.518 121.469 119.950 0.001 0.000 2.547 73 F HA 0.480 5.035 4.527 0.047 0.000 0.316 73 F C -1.068 174.710 175.800 -0.037 0.000 1.121 73 F CA -0.630 57.362 58.000 -0.014 0.000 0.911 73 F CB 2.019 41.039 39.000 0.034 0.000 1.179 73 F HN -0.123 nan 8.300 nan 0.000 0.443 74 T N 7.414 121.382 114.554 -0.977 0.000 2.847 74 T HA 0.400 4.770 4.350 0.034 0.000 0.291 74 T C -2.937 171.079 174.700 -1.140 0.000 0.998 74 T CA -1.315 60.285 62.100 -0.833 0.000 0.967 74 T CB 1.609 70.226 68.868 -0.419 0.000 0.954 74 T HN 0.321 nan 8.240 nan 0.000 0.441 75 P HA 0.347 nan 4.420 nan 0.000 0.287 75 P C -0.851 176.270 177.300 -0.297 0.000 1.281 75 P CA -0.528 62.248 63.100 -0.541 0.000 0.781 75 P CB 0.773 32.337 31.700 -0.227 0.000 0.903 76 L N 4.385 125.478 121.223 -0.218 0.000 2.257 76 L HA 0.368 4.728 4.340 0.034 0.000 0.290 76 L C 0.863 177.732 176.870 -0.001 0.000 1.044 76 L CA -0.672 54.106 54.840 -0.105 0.000 0.810 76 L CB 0.626 42.620 42.059 -0.108 0.000 1.193 76 L HN 0.197 nan 8.230 nan 0.000 0.425 77 M N 2.416 122.050 119.600 0.057 0.000 2.247 77 M HA 0.415 4.916 4.480 0.034 0.000 0.326 77 M C 0.365 176.860 176.300 0.324 0.000 1.134 77 M CA -0.248 55.156 55.300 0.172 0.000 1.136 77 M CB 1.123 33.815 32.600 0.153 0.000 1.454 77 M HN 0.580 nan 8.290 nan 0.000 0.467 78 T N -1.894 112.878 114.554 0.364 0.000 2.916 78 T HA 0.537 4.907 4.350 0.034 0.000 0.292 78 T C -0.715 174.081 174.700 0.160 0.000 1.055 78 T CA -0.898 61.365 62.100 0.272 0.000 1.009 78 T CB 1.944 70.894 68.868 0.136 0.000 1.118 78 T HN 0.790 nan 8.240 nan 0.000 0.497 79 C N 2.678 121.784 119.300 -0.322 0.000 2.319 79 C HA 0.586 5.067 4.460 0.034 0.000 0.335 79 C C -0.231 174.685 174.990 -0.124 0.000 1.274 79 C CA -0.909 57.744 59.018 -0.609 0.000 1.806 79 C CB -0.939 26.040 27.740 -1.268 0.000 2.329 79 C HN 0.938 nan 8.230 nan 0.000 0.524 80 Y N 6.838 127.092 120.300 -0.077 0.000 2.486 80 Y HA 0.455 5.025 4.550 0.034 0.000 0.348 80 Y C 0.140 176.046 175.900 0.009 0.000 1.000 80 Y CA -0.220 57.912 58.100 0.053 0.000 1.253 80 Y CB 0.294 38.816 38.460 0.104 0.000 1.140 80 Y HN 0.637 nan 8.280 nan 0.000 0.526 81 L N 6.689 127.906 121.223 -0.011 0.000 2.453 81 L HA 0.230 4.591 4.340 0.034 0.000 0.272 81 L C 0.491 177.444 176.870 0.137 0.000 1.182 81 L CA 0.059 54.911 54.840 0.020 0.000 0.858 81 L CB 0.492 42.517 42.059 -0.057 0.000 1.120 81 L HN 0.709 nan 8.230 nan 0.000 0.474 82 T N -2.763 111.880 114.554 0.148 0.000 2.901 82 T HA 0.270 4.640 4.350 0.034 0.000 0.293 82 T C 0.415 175.172 174.700 0.095 0.000 1.084 82 T CA -0.889 61.316 62.100 0.174 0.000 1.008 82 T CB 1.885 70.860 68.868 0.179 0.000 1.170 82 T HN 0.424 nan 8.240 nan 0.000 0.509 83 D N 1.212 121.666 120.400 0.090 0.000 2.149 83 D HA -0.085 4.575 4.640 0.034 0.000 0.198 83 D C 2.014 178.340 176.300 0.044 0.000 0.990 83 D CA 2.016 56.051 54.000 0.057 0.000 0.839 83 D CB -0.234 40.599 40.800 0.056 0.000 0.948 83 D HN 0.715 nan 8.370 nan 0.000 0.460 84 S N -0.321 115.408 115.700 0.049 0.000 2.577 84 S HA 0.113 4.604 4.470 0.034 0.000 0.219 84 S C 0.649 175.268 174.600 0.032 0.000 0.962 84 S CA -0.615 57.606 58.200 0.035 0.000 0.921 84 S CB -0.174 63.046 63.200 0.033 0.000 0.789 84 S HN 0.081 nan 8.310 nan 0.000 0.497 85 L N 3.385 124.630 121.223 0.036 0.000 2.540 85 L HA 0.288 4.648 4.340 0.034 0.000 0.276 85 L C -0.047 176.837 176.870 0.022 0.000 1.212 85 L CA 0.400 55.259 54.840 0.031 0.000 0.893 85 L CB 0.226 42.301 42.059 0.027 0.000 1.138 85 L HN 0.135 nan 8.230 nan 0.000 0.491 86 D N 3.824 124.241 120.400 0.027 0.000 2.312 86 D HA 0.211 4.871 4.640 0.034 0.000 0.252 86 D C 0.874 177.189 176.300 0.025 0.000 1.150 86 D CA 0.487 54.503 54.000 0.027 0.000 0.870 86 D CB 1.875 42.696 40.800 0.034 0.000 1.153 86 D HN 0.754 nan 8.370 nan 0.000 0.457 87 A N 4.292 127.122 122.820 0.015 0.000 2.024 87 A HA -0.208 4.133 4.320 0.034 0.000 0.220 87 A C 1.612 179.213 177.584 0.028 0.000 1.164 87 A CA 1.375 53.416 52.037 0.007 0.000 0.643 87 A CB -0.158 18.842 19.000 -0.001 0.000 0.806 87 A HN 0.614 nan 8.150 nan 0.000 0.451 88 D N -0.781 119.646 120.400 0.045 0.000 2.178 88 D HA -0.092 4.568 4.640 0.034 0.000 0.202 88 D C 1.860 178.217 176.300 0.095 0.000 0.974 88 D CA 1.435 55.476 54.000 0.069 0.000 0.841 88 D CB -0.188 40.650 40.800 0.064 0.000 0.953 88 D HN 0.608 nan 8.370 nan 0.000 0.478 89 E N 0.480 120.737 120.200 0.095 0.000 2.047 89 E HA -0.117 4.253 4.350 0.034 0.000 0.191 89 E C 1.909 178.639 176.600 0.217 0.000 0.987 89 E CA 0.429 56.914 56.400 0.142 0.000 0.799 89 E CB -0.281 29.495 29.700 0.125 0.000 0.752 89 E HN 0.141 nan 8.360 nan 0.000 0.449 90 L N 1.129 122.435 121.223 0.138 0.000 2.056 90 L HA -0.083 4.278 4.340 0.034 0.000 0.207 90 L C 2.219 179.203 176.870 0.190 0.000 1.078 90 L CA 2.299 57.216 54.840 0.129 0.000 0.749 90 L CB -0.767 41.258 42.059 -0.055 0.000 0.901 90 L HN 0.289 nan 8.230 nan 0.000 0.433 91 E N -0.132 120.124 120.200 0.093 0.000 2.085 91 E HA -0.292 4.078 4.350 0.034 0.000 0.194 91 E C 2.290 178.942 176.600 0.088 0.000 0.994 91 E CA 1.622 58.047 56.400 0.042 0.000 0.801 91 E CB -0.126 29.600 29.700 0.044 0.000 0.743 91 E HN 0.671 nan 8.360 nan 0.000 0.453 92 R N -0.474 120.130 120.500 0.173 0.000 2.115 92 R HA 0.034 4.395 4.340 0.034 0.000 0.226 92 R C 2.404 178.797 176.300 0.156 0.000 1.100 92 R CA 1.218 57.433 56.100 0.193 0.000 0.980 92 R CB -0.687 29.705 30.300 0.153 0.000 0.875 92 R HN 0.136 nan 8.270 nan 0.000 0.445 93 G N 0.843 109.765 108.800 0.205 0.000 2.408 93 G HA2 -0.285 3.695 3.960 0.034 0.000 0.217 93 G HA3 -0.285 3.695 3.960 0.034 0.000 0.217 93 G C 1.164 176.150 174.900 0.143 0.000 1.150 93 G CA 0.443 45.589 45.100 0.075 0.000 0.776 93 G HN 0.350 nan 8.290 nan 0.000 0.542 94 F N 1.199 121.215 119.950 0.110 0.000 2.113 94 F HA 0.013 4.552 4.527 0.020 0.000 0.297 94 F C 2.564 178.353 175.800 -0.019 0.000 1.103 94 F CA 1.735 59.749 58.000 0.024 0.000 1.248 94 F CB -0.426 38.524 39.000 -0.084 0.000 0.999 94 F HN 0.310 nan 8.300 nan 0.000 0.475 95 H N -0.657 118.429 119.070 0.026 0.000 2.457 95 H HA -0.046 4.526 4.556 0.027 0.000 0.294 95 H C 1.536 176.790 175.328 -0.122 0.000 1.064 95 H CA 1.270 57.252 56.048 -0.111 0.000 1.330 95 H CB -0.063 29.707 29.762 0.013 0.000 1.395 95 H HN 0.397 nan 8.280 nan 0.000 0.541 96 E N -0.052 120.166 120.200 0.030 0.000 2.502 96 E HA 0.049 4.420 4.350 0.034 0.000 0.194 96 E C 1.045 177.596 176.600 -0.081 0.000 1.062 96 E CA 0.263 56.647 56.400 -0.028 0.000 0.867 96 E CB 0.557 30.238 29.700 -0.031 0.000 0.888 96 E HN 0.605 nan 8.360 nan 0.000 0.510 97 G N 0.870 109.601 108.800 -0.115 0.000 2.160 97 G HA2 -0.289 3.692 3.960 0.034 0.000 0.251 97 G HA3 -0.289 3.692 3.960 0.034 0.000 0.251 97 G C 0.840 175.675 174.900 -0.109 0.000 1.008 97 G CA 0.454 45.481 45.100 -0.122 0.000 0.724 97 G HN 0.248 nan 8.290 nan 0.000 0.514 98 V N -0.782 119.046 119.914 -0.143 0.000 2.403 98 V HA 0.363 4.504 4.120 0.034 0.000 0.239 98 V C 1.198 177.197 176.094 -0.159 0.000 1.041 98 V CA 1.148 63.301 62.300 -0.246 0.000 1.051 98 V CB -0.322 31.221 31.823 -0.467 0.000 0.704 98 V HN 0.221 nan 8.190 nan 0.000 0.472 99 F N 0.828 120.834 119.950 0.093 0.000 2.411 99 F HA 0.398 4.939 4.527 0.024 0.000 0.350 99 F C 1.346 177.277 175.800 0.218 0.000 1.114 99 F CA -0.360 57.726 58.000 0.144 0.000 1.135 99 F CB 0.906 40.001 39.000 0.159 0.000 1.120 99 F HN -0.158 nan 8.300 nan 0.000 0.495 100 T N 1.673 116.463 114.554 0.393 0.000 3.031 100 T HA 0.482 4.852 4.350 0.034 0.000 0.254 100 T C 0.547 175.473 174.700 0.376 0.000 1.060 100 T CA 0.873 63.188 62.100 0.358 0.000 1.135 100 T CB 0.155 69.179 68.868 0.260 0.000 0.896 100 T HN 0.632 nan 8.240 nan 0.000 0.472 101 A N -0.034 122.962 122.820 0.292 0.000 2.581 101 A HA 0.881 5.222 4.320 0.034 0.000 0.290 101 A C -1.372 176.236 177.584 0.040 0.000 1.119 101 A CA -0.432 51.707 52.037 0.170 0.000 0.670 101 A CB 0.694 19.841 19.000 0.246 0.000 1.280 101 A HN 0.333 nan 8.150 nan 0.000 0.425 105 Y N 5.756 125.937 120.300 -0.198 0.000 2.342 105 Y HA 0.624 5.196 4.550 0.036 0.000 0.338 105 Y C -2.097 173.756 175.900 -0.078 0.000 0.965 105 Y CA -2.185 55.820 58.100 -0.159 0.000 1.159 105 Y CB 1.439 39.741 38.460 -0.263 0.000 1.157 105 Y HN 0.439 nan 8.280 nan 0.000 0.486 106 P HA 0.064 nan 4.420 nan 0.000 0.268 106 P C -0.572 176.789 177.300 0.100 0.000 1.204 106 P CA -0.101 63.077 63.100 0.130 0.000 0.768 106 P CB 0.678 32.479 31.700 0.169 0.000 0.842 107 A N 4.023 126.898 122.820 0.091 0.000 2.567 107 A HA -0.011 4.329 4.320 0.034 0.000 0.240 107 A C 0.955 178.557 177.584 0.030 0.000 1.053 107 A CA 0.332 52.408 52.037 0.065 0.000 0.755 107 A CB -0.916 18.116 19.000 0.054 0.000 0.978 107 A HN 0.752 nan 8.150 nan 0.000 0.507 108 N N -0.199 118.501 118.700 0.001 0.000 2.800 108 N HA -0.256 4.505 4.740 0.034 0.000 0.250 108 N C 0.883 176.379 175.510 -0.023 0.000 1.078 108 N CA 1.420 54.457 53.050 -0.022 0.000 0.804 108 N CB -1.555 36.919 38.487 -0.022 0.000 1.135 108 N HN 1.048 nan 8.380 nan 0.000 0.565 109 A N -1.009 121.791 122.820 -0.034 0.000 2.016 109 A HA 0.146 4.487 4.320 0.034 0.000 0.217 109 A C 1.344 178.845 177.584 -0.139 0.000 1.162 109 A CA 2.218 54.215 52.037 -0.067 0.000 0.662 109 A CB 0.347 19.286 19.000 -0.101 0.000 0.812 109 A HN 0.479 nan 8.150 nan 0.000 0.450 110 T N -3.307 111.154 114.554 -0.155 0.000 2.647 110 T HA 0.356 4.726 4.350 0.034 0.000 0.302 110 T C -0.834 173.807 174.700 -0.099 0.000 1.389 110 T CA 0.132 62.157 62.100 -0.124 0.000 1.037 110 T CB 0.474 69.253 68.868 -0.147 0.000 1.755 110 T HN 0.024 nan 8.240 nan 0.000 0.467 111 T N 3.686 118.201 114.554 -0.065 0.000 2.905 111 T HA 0.164 4.534 4.350 0.034 0.000 0.299 111 T C 0.194 174.840 174.700 -0.091 0.000 1.024 111 T CA 0.589 62.665 62.100 -0.039 0.000 1.151 111 T CB -0.434 68.455 68.868 0.035 0.000 0.987 111 T HN 0.675 nan 8.240 nan 0.000 0.535 112 N N 1.431 120.095 118.700 -0.060 0.000 2.714 112 N HA -0.165 4.596 4.740 0.034 0.000 0.252 112 N C 0.647 176.112 175.510 -0.075 0.000 1.014 112 N CA 1.159 54.171 53.050 -0.063 0.000 0.735 112 N CB -1.232 37.228 38.487 -0.045 0.000 0.924 112 N HN 0.836 nan 8.380 nan 0.000 0.540 113 S N -3.189 112.463 115.700 -0.080 0.000 2.749 113 S HA 0.152 4.643 4.470 0.034 0.000 0.246 113 S C 1.466 176.076 174.600 0.017 0.000 1.023 113 S CA 0.264 58.451 58.200 -0.022 0.000 1.012 113 S CB 0.350 63.477 63.200 -0.122 0.000 0.942 113 S HN 0.335 nan 8.310 nan 0.000 0.531 114 S N 1.387 117.037 115.700 -0.084 0.000 2.442 114 S HA -0.122 4.368 4.470 0.034 0.000 0.236 114 S C 1.260 175.742 174.600 -0.197 0.000 1.007 114 S CA 0.720 58.814 58.200 -0.178 0.000 0.965 114 S CB -0.872 62.153 63.200 -0.293 0.000 0.773 114 S HN 0.736 nan 8.310 nan 0.000 0.504 115 H N 1.324 120.432 119.070 0.062 0.000 2.539 115 H HA 0.352 4.929 4.556 0.034 0.000 0.269 115 H C 1.506 176.997 175.328 0.271 0.000 0.980 115 H CA 0.202 56.306 56.048 0.094 0.000 1.152 115 H CB -0.548 29.189 29.762 -0.043 0.000 1.407 115 H HN 0.525 nan 8.280 nan 0.000 0.564 116 G N 0.911 109.933 108.800 0.370 0.000 2.744 116 G HA2 0.143 4.123 3.960 0.034 0.000 0.257 116 G HA3 0.143 4.123 3.960 0.034 0.000 0.257 116 G C 0.136 175.147 174.900 0.184 0.000 1.244 116 G CA -0.436 44.836 45.100 0.286 0.000 0.916 116 G HN 0.073 nan 8.290 nan 0.000 0.564 117 V N 0.097 120.084 119.914 0.122 0.000 2.614 117 V HA 0.215 4.356 4.120 0.034 0.000 0.291 117 V C 1.683 177.826 176.094 0.081 0.000 1.049 117 V CA 0.717 63.071 62.300 0.090 0.000 1.038 117 V CB 1.211 33.069 31.823 0.059 0.000 0.980 117 V HN 1.035 nan 8.190 nan 0.000 0.481 118 T N -0.700 113.893 114.554 0.066 0.000 3.015 118 T HA 0.185 4.555 4.350 0.034 0.000 0.250 118 T C 0.540 175.266 174.700 0.043 0.000 1.057 118 T CA 0.484 62.616 62.100 0.054 0.000 1.066 118 T CB 0.207 69.102 68.868 0.045 0.000 0.959 118 T HN 0.850 nan 8.240 nan 0.000 0.488 119 S N -0.671 115.049 115.700 0.034 0.000 2.547 119 S HA 0.523 5.014 4.470 0.034 0.000 0.270 119 S C 0.464 175.068 174.600 0.007 0.000 1.150 119 S CA -0.540 57.669 58.200 0.016 0.000 0.850 119 S CB 1.586 64.791 63.200 0.008 0.000 1.118 119 S HN -0.114 nan 8.310 nan 0.000 0.461 120 V N 1.441 121.347 119.914 -0.013 0.000 2.515 120 V HA -0.097 4.043 4.120 0.034 0.000 0.250 120 V C 2.005 178.086 176.094 -0.021 0.000 1.058 120 V CA 2.115 64.401 62.300 -0.023 0.000 1.064 120 V CB -0.842 30.951 31.823 -0.050 0.000 0.675 120 V HN 0.912 nan 8.190 nan 0.000 0.461 121 D N 0.805 121.193 120.400 -0.020 0.000 2.123 121 D HA -0.154 4.506 4.640 0.034 0.000 0.196 121 D C 2.240 178.535 176.300 -0.008 0.000 0.992 121 D CA 1.679 55.669 54.000 -0.016 0.000 0.833 121 D CB -0.326 40.466 40.800 -0.014 0.000 0.954 121 D HN 0.444 nan 8.370 nan 0.000 0.455 122 A N 0.907 123.727 122.820 -0.001 0.000 1.972 122 A HA -0.124 4.217 4.320 0.034 0.000 0.219 122 A C 2.113 179.700 177.584 0.005 0.000 1.169 122 A CA 1.218 53.259 52.037 0.007 0.000 0.635 122 A CB -0.674 18.336 19.000 0.017 0.000 0.810 122 A HN 0.467 nan 8.150 nan 0.000 0.446 123 I N -4.923 115.647 120.570 -0.000 0.000 3.941 123 I HA 0.313 4.504 4.170 0.034 0.000 0.335 123 I C 1.606 177.712 176.117 -0.018 0.000 1.402 123 I CA 0.060 61.356 61.300 -0.006 0.000 1.112 123 I CB 0.207 38.204 38.000 -0.006 0.000 1.043 123 I HN 0.074 nan 8.210 nan 0.000 0.395 124 M N 2.772 122.361 119.600 -0.019 0.000 2.149 124 M HA 0.033 4.534 4.480 0.034 0.000 0.261 124 M C -0.938 175.345 176.300 -0.028 0.000 1.064 124 M CA 2.100 57.384 55.300 -0.027 0.000 1.102 124 M CB -1.266 31.319 32.600 -0.025 0.000 1.369 124 M HN 0.100 nan 8.290 nan 0.000 0.408 125 P HA -0.091 nan 4.420 nan 0.000 0.217 125 P C 1.735 179.019 177.300 -0.027 0.000 1.150 125 P CA 1.158 64.246 63.100 -0.020 0.000 0.832 125 P CB -0.093 31.600 31.700 -0.011 0.000 0.787 126 V N -0.380 119.517 119.914 -0.029 0.000 2.307 126 V HA -0.211 3.930 4.120 0.034 0.000 0.245 126 V C 2.456 178.515 176.094 -0.060 0.000 1.045 126 V CA 1.577 63.852 62.300 -0.042 0.000 1.024 126 V CB -1.300 30.499 31.823 -0.040 0.000 0.651 126 V HN 0.051 nan 8.190 nan 0.000 0.449 127 L N -0.242 120.947 121.223 -0.056 0.000 2.042 127 L HA -0.227 4.133 4.340 0.034 0.000 0.210 127 L C 2.592 179.419 176.870 -0.071 0.000 1.076 127 L CA 1.830 56.631 54.840 -0.066 0.000 0.749 127 L CB -0.746 41.280 42.059 -0.056 0.000 0.893 127 L HN 0.399 nan 8.230 nan 0.000 0.432 128 E N -0.353 119.812 120.200 -0.058 0.000 2.110 128 E HA -0.189 4.181 4.350 0.034 0.000 0.193 128 E C 2.395 178.959 176.600 -0.061 0.000 0.988 128 E CA 0.741 57.108 56.400 -0.056 0.000 0.804 128 E CB 0.009 29.684 29.700 -0.042 0.000 0.745 128 E HN 0.335 nan 8.360 nan 0.000 0.458 129 R N 0.216 120.680 120.500 -0.060 0.000 2.092 129 R HA -0.025 4.335 4.340 0.034 0.000 0.231 129 R C 2.240 178.473 176.300 -0.111 0.000 1.119 129 R CA 0.999 57.061 56.100 -0.065 0.000 0.970 129 R CB -0.396 29.871 30.300 -0.054 0.000 0.864 129 R HN 0.305 nan 8.270 nan 0.000 0.440 130 M N 0.213 119.734 119.600 -0.133 0.000 2.159 130 M HA -0.160 4.341 4.480 0.034 0.000 0.263 130 M C 2.207 178.407 176.300 -0.166 0.000 1.063 130 M CA 1.554 56.740 55.300 -0.190 0.000 1.110 130 M CB -0.274 32.228 32.600 -0.164 0.000 1.374 130 M HN 0.163 nan 8.290 nan 0.000 0.411 131 E N 0.619 120.748 120.200 -0.118 0.000 2.072 131 E HA -0.212 4.159 4.350 0.034 0.000 0.191 131 E C 1.823 178.373 176.600 -0.084 0.000 0.985 131 E CA 1.241 57.580 56.400 -0.102 0.000 0.801 131 E CB 0.232 29.873 29.700 -0.098 0.000 0.750 131 E HN 0.223 nan 8.360 nan 0.000 0.452 132 K N 0.370 120.726 120.400 -0.072 0.000 2.057 132 K HA -0.056 4.285 4.320 0.034 0.000 0.207 132 K C 1.971 178.551 176.600 -0.033 0.000 1.049 132 K CA 0.991 57.253 56.287 -0.041 0.000 0.931 132 K CB -0.135 32.351 32.500 -0.023 0.000 0.714 132 K HN 0.173 nan 8.250 nan 0.000 0.440 133 L N -1.183 119.989 121.223 -0.084 0.000 2.418 133 L HA 0.108 4.468 4.340 0.034 0.000 0.218 133 L C 0.949 177.749 176.870 -0.116 0.000 1.125 133 L CA 0.534 55.319 54.840 -0.093 0.000 0.835 133 L CB -0.182 41.704 42.059 -0.288 0.000 0.953 133 L HN 0.491 nan 8.230 nan 0.000 0.454 134 G N 1.039 109.754 108.800 -0.141 0.000 2.149 134 G HA2 -0.264 3.717 3.960 0.034 0.000 0.235 134 G HA3 -0.264 3.717 3.960 0.034 0.000 0.235 134 G C 0.093 174.875 174.900 -0.197 0.000 1.018 134 G CA -0.316 44.722 45.100 -0.104 0.000 0.728 134 G HN 0.267 nan 8.290 nan 0.000 0.508 135 I N 1.703 122.053 120.570 -0.367 0.000 2.352 135 I HA 0.268 4.458 4.170 0.034 0.000 0.290 135 I C -1.755 174.245 176.117 -0.195 0.000 1.036 135 I CA -2.259 58.803 61.300 -0.397 0.000 1.336 135 I CB 1.235 38.895 38.000 -0.567 0.000 1.407 135 I HN -0.098 nan 8.210 nan 0.000 0.497 136 P HA 0.126 nan 4.420 nan 0.000 0.275 136 P C -0.814 176.456 177.300 -0.051 0.000 1.228 136 P CA -0.432 62.610 63.100 -0.098 0.000 0.786 136 P CB 0.780 32.371 31.700 -0.182 0.000 0.927 137 L N 4.144 125.350 121.223 -0.028 0.000 2.265 137 L HA 0.355 4.716 4.340 0.034 0.000 0.289 137 L C -1.046 175.815 176.870 -0.016 0.000 1.033 137 L CA -0.185 54.634 54.840 -0.035 0.000 0.814 137 L CB 0.048 42.084 42.059 -0.039 0.000 1.203 137 L HN 0.183 nan 8.230 nan 0.000 0.423 138 L N 6.182 127.383 121.223 -0.037 0.000 2.289 138 L HA 0.639 5.000 4.340 0.034 0.000 0.285 138 L C -0.704 176.091 176.870 -0.125 0.000 1.049 138 L CA -0.881 53.932 54.840 -0.043 0.000 0.804 138 L CB 1.581 43.623 42.059 -0.028 0.000 1.195 138 L HN 0.322 nan 8.230 nan 0.000 0.428 139 V N 1.386 121.223 119.914 -0.130 0.000 2.588 139 V HA 0.209 4.350 4.120 0.034 0.000 0.304 139 V C -0.612 175.349 176.094 -0.220 0.000 1.042 139 V CA -0.688 61.499 62.300 -0.189 0.000 0.877 139 V CB 1.801 33.505 31.823 -0.198 0.000 0.996 139 V HN 0.693 nan 8.190 nan 0.000 0.425 140 H N 3.004 121.889 119.070 -0.309 0.000 2.872 140 H HA 0.521 5.097 4.556 0.033 0.000 0.273 140 H C 0.708 175.781 175.328 -0.425 0.000 1.205 140 H CA -0.086 55.863 56.048 -0.164 0.000 1.342 140 H CB 0.742 30.489 29.762 -0.024 0.000 1.469 140 H HN 0.824 nan 8.280 nan 0.000 0.487 141 G N 4.978 113.411 108.800 -0.611 0.000 3.064 141 G HA2 0.177 4.157 3.960 0.034 0.000 0.286 141 G HA3 0.177 4.157 3.960 0.034 0.000 0.286 141 G C -0.601 173.799 174.900 -0.834 0.000 0.834 141 G CA -0.419 43.779 45.100 -1.502 0.000 1.856 141 G HN 0.699 nan 8.290 nan 0.000 0.559 142 E N 0.489 120.383 120.200 -0.511 0.000 2.308 142 E HA 0.299 4.670 4.350 0.034 0.000 0.275 142 E C -0.181 176.567 176.600 0.246 0.000 0.890 142 E CA -0.887 55.531 56.400 0.030 0.000 0.754 142 E CB 2.905 32.681 29.700 0.128 0.000 1.207 142 E HN 0.289 nan 8.360 nan 0.000 0.426 143 V N -0.075 120.018 119.914 0.298 0.000 3.083 143 V HA 0.427 4.568 4.120 0.034 0.000 0.306 143 V C 0.752 176.950 176.094 0.174 0.000 1.077 143 V CA 0.247 62.702 62.300 0.259 0.000 1.073 143 V CB 1.221 33.161 31.823 0.195 0.000 1.081 143 V HN 0.953 nan 8.190 nan 0.000 0.474 144 T N -2.169 112.477 114.554 0.153 0.000 3.043 144 T HA 0.180 4.550 4.350 0.034 0.000 0.272 144 T C 0.606 175.366 174.700 0.100 0.000 0.990 144 T CA 0.016 62.180 62.100 0.106 0.000 0.897 144 T CB -0.654 68.259 68.868 0.074 0.000 1.111 144 T HN 0.923 nan 8.240 nan 0.000 0.529 145 H N 1.751 120.847 119.070 0.045 0.000 2.964 145 H HA 0.416 4.992 4.556 0.034 0.000 0.328 145 H C 1.580 176.924 175.328 0.027 0.000 1.030 145 H CA 0.601 56.668 56.048 0.031 0.000 1.445 145 H CB 1.331 31.110 29.762 0.029 0.000 1.449 145 H HN 0.304 nan 8.280 nan 0.000 0.581 146 A N 4.506 127.310 122.820 -0.026 0.000 2.032 146 A HA -0.197 4.144 4.320 0.034 0.000 0.221 146 A C 1.715 179.410 177.584 0.185 0.000 1.165 146 A CA 1.777 53.846 52.037 0.055 0.000 0.645 146 A CB -0.044 18.928 19.000 -0.047 0.000 0.807 146 A HN 0.738 nan 8.150 nan 0.000 0.453 147 D N -0.862 119.786 120.400 0.414 0.000 2.355 147 D HA 0.124 4.785 4.640 0.034 0.000 0.218 147 D C 0.073 176.442 176.300 0.114 0.000 1.004 147 D CA 0.290 54.415 54.000 0.208 0.000 0.880 147 D CB 0.077 40.964 40.800 0.145 0.000 0.911 147 D HN 0.184 nan 8.370 nan 0.000 0.528 148 V N 2.021 122.016 119.914 0.134 0.000 2.406 148 V HA 0.027 4.167 4.120 0.034 0.000 0.272 148 V C 0.522 176.666 176.094 0.084 0.000 1.043 148 V CA -1.081 61.269 62.300 0.084 0.000 0.915 148 V CB 1.650 33.524 31.823 0.085 0.000 0.988 148 V HN 0.069 nan 8.190 nan 0.000 0.466 149 D N 3.398 123.848 120.400 0.083 0.000 2.472 149 D HA -0.032 4.628 4.640 0.034 0.000 0.237 149 D C 1.284 177.626 176.300 0.070 0.000 1.141 149 D CA 0.011 54.070 54.000 0.099 0.000 0.875 149 D CB 1.120 42.005 40.800 0.142 0.000 1.192 149 D HN 0.576 nan 8.370 nan 0.000 0.450 150 I N 3.315 123.884 120.570 -0.002 0.000 2.248 150 I HA -0.311 3.880 4.170 0.034 0.000 0.248 150 I C 1.406 177.389 176.117 -0.224 0.000 1.107 150 I CA 1.265 62.470 61.300 -0.157 0.000 1.373 150 I CB -0.029 37.787 38.000 -0.306 0.000 1.055 150 I HN 0.387 nan 8.210 nan 0.000 0.418 151 F N 0.604 120.574 119.950 0.033 0.000 2.604 151 F HA -0.109 4.439 4.527 0.034 0.000 0.298 151 F C 1.722 177.514 175.800 -0.013 0.000 1.131 151 F CA 0.670 58.674 58.000 0.006 0.000 1.457 151 F CB -0.338 38.673 39.000 0.019 0.000 1.095 151 F HN 0.131 nan 8.300 nan 0.000 0.574 152 D N -0.754 119.735 120.400 0.148 0.000 2.360 152 D HA 0.064 4.725 4.640 0.034 0.000 0.210 152 D C 2.044 178.386 176.300 0.071 0.000 1.047 152 D CA 0.220 54.280 54.000 0.099 0.000 0.854 152 D CB -0.087 40.771 40.800 0.096 0.000 0.936 152 D HN 0.210 nan 8.370 nan 0.000 0.514 153 R N 0.601 121.135 120.500 0.056 0.000 2.092 153 R HA -0.089 4.272 4.340 0.034 0.000 0.231 153 R C 1.998 178.363 176.300 0.108 0.000 1.119 153 R CA 0.953 57.099 56.100 0.077 0.000 0.970 153 R CB 0.058 30.394 30.300 0.060 0.000 0.864 153 R HN 0.261 nan 8.270 nan 0.000 0.440 154 E N 0.750 120.989 120.200 0.064 0.000 2.046 154 E HA -0.133 4.238 4.350 0.034 0.000 0.190 154 E C 1.970 178.664 176.600 0.158 0.000 0.982 154 E CA 0.978 57.439 56.400 0.100 0.000 0.800 154 E CB -0.020 29.678 29.700 -0.004 0.000 0.756 154 E HN 0.315 nan 8.360 nan 0.000 0.449 155 A N 1.264 124.133 122.820 0.082 0.000 1.908 155 A HA -0.210 4.131 4.320 0.034 0.000 0.218 155 A C 2.213 179.842 177.584 0.075 0.000 1.181 155 A CA 1.797 53.877 52.037 0.072 0.000 0.627 155 A CB -0.572 18.458 19.000 0.050 0.000 0.818 155 A HN 0.168 nan 8.150 nan 0.000 0.445 156 R N -1.031 119.519 120.500 0.083 0.000 2.096 156 R HA -0.097 4.263 4.340 0.034 0.000 0.235 156 R C 1.734 178.068 176.300 0.057 0.000 1.127 156 R CA 1.782 57.917 56.100 0.058 0.000 0.968 156 R CB -0.938 29.400 30.300 0.062 0.000 0.861 156 R HN 0.528 nan 8.270 nan 0.000 0.440 157 F N 0.105 120.042 119.950 -0.022 0.000 2.171 157 F HA -0.061 4.486 4.527 0.033 0.000 0.300 157 F C 1.718 177.440 175.800 -0.130 0.000 1.090 157 F CA 1.354 59.321 58.000 -0.055 0.000 1.293 157 F CB -0.039 38.942 39.000 -0.031 0.000 1.013 157 F HN -0.006 nan 8.300 nan 0.000 0.486 158 I N 0.185 120.788 120.570 0.054 0.000 2.179 158 I HA -0.313 3.878 4.170 0.034 0.000 0.242 158 I C 1.856 177.810 176.117 -0.271 0.000 1.088 158 I CA 1.613 62.799 61.300 -0.190 0.000 1.357 158 I CB -0.547 37.330 38.000 -0.204 0.000 1.051 158 I HN 0.113 nan 8.210 nan 0.000 0.409 159 D N 0.019 120.323 120.400 -0.161 0.000 2.137 159 D HA -0.115 4.545 4.640 0.034 0.000 0.202 159 D C 2.273 178.483 176.300 -0.150 0.000 0.970 159 D CA 2.014 55.939 54.000 -0.126 0.000 0.837 159 D CB -0.290 40.470 40.800 -0.066 0.000 0.981 159 D HN 0.390 nan 8.370 nan 0.000 0.475 160 T N -2.197 112.245 114.554 -0.185 0.000 3.044 160 T HA 0.090 4.461 4.350 0.034 0.000 0.255 160 T C 1.845 176.363 174.700 -0.302 0.000 1.073 160 T CA 0.488 62.471 62.100 -0.195 0.000 1.125 160 T CB 0.054 68.835 68.868 -0.145 0.000 0.908 160 T HN -0.016 nan 8.240 nan 0.000 0.480 161 V N -0.169 119.422 119.914 -0.538 0.000 3.029 161 V HA 0.309 4.449 4.120 0.034 0.000 0.230 161 V C 2.304 178.032 176.094 -0.610 0.000 1.254 161 V CA 0.580 62.460 62.300 -0.700 0.000 1.276 161 V CB -0.070 30.982 31.823 -1.285 0.000 1.080 161 V HN 0.285 nan 8.190 nan 0.000 0.495 162 M N 1.229 120.404 119.600 -0.708 0.000 2.067 162 M HA -0.152 4.349 4.480 0.034 0.000 0.260 162 M C 1.998 178.213 176.300 -0.142 0.000 1.069 162 M CA 2.330 57.435 55.300 -0.326 0.000 1.117 162 M CB -0.436 31.998 32.600 -0.276 0.000 1.334 162 M HN 0.370 nan 8.290 nan 0.000 0.407 163 E N -0.344 119.775 120.200 -0.136 0.000 2.031 163 E HA -0.116 4.255 4.350 0.034 0.000 0.193 163 E C -0.784 175.803 176.600 -0.022 0.000 0.994 163 E CA 1.921 58.331 56.400 0.017 0.000 0.800 163 E CB -1.491 28.223 29.700 0.024 0.000 0.752 163 E HN 0.334 nan 8.360 nan 0.000 0.447 164 P HA -0.131 nan 4.420 nan 0.000 0.216 164 P C 1.719 178.977 177.300 -0.070 0.000 1.150 164 P CA 1.045 64.101 63.100 -0.073 0.000 0.837 164 P CB -0.162 31.478 31.700 -0.099 0.000 0.786 165 L N -0.646 120.521 121.223 -0.093 0.000 2.046 165 L HA -0.152 4.208 4.340 0.034 0.000 0.208 165 L C 2.415 179.255 176.870 -0.050 0.000 1.077 165 L CA 1.711 56.505 54.840 -0.077 0.000 0.747 165 L CB -0.222 41.781 42.059 -0.093 0.000 0.896 165 L HN -0.160 nan 8.230 nan 0.000 0.432 166 R N -0.954 119.531 120.500 -0.025 0.000 2.148 166 R HA -0.096 4.264 4.340 0.034 0.000 0.223 166 R C 2.226 178.510 176.300 -0.025 0.000 1.088 166 R CA 0.821 56.916 56.100 -0.008 0.000 0.985 166 R CB -0.134 30.200 30.300 0.057 0.000 0.880 166 R HN 0.475 nan 8.270 nan 0.000 0.451 167 Q N 0.134 119.923 119.800 -0.019 0.000 2.224 167 Q HA -0.051 4.309 4.340 0.034 0.000 0.203 167 Q C 1.969 177.944 176.000 -0.042 0.000 0.970 167 Q CA 1.047 56.835 55.803 -0.025 0.000 0.865 167 Q CB 0.053 28.782 28.738 -0.016 0.000 0.922 167 Q HN 0.201 nan 8.270 nan 0.000 0.445 168 R N 0.155 120.627 120.500 -0.048 0.000 2.062 168 R HA 0.100 4.461 4.340 0.034 0.000 0.226 168 R C 0.906 177.166 176.300 -0.067 0.000 1.125 168 R CA 0.587 56.655 56.100 -0.053 0.000 0.966 168 R CB -0.211 30.058 30.300 -0.051 0.000 0.861 168 R HN 0.187 nan 8.270 nan 0.000 0.433 169 L N 2.277 123.453 121.223 -0.078 0.000 2.494 169 L HA 0.186 4.547 4.340 0.034 0.000 0.251 169 L C 1.238 178.016 176.870 -0.153 0.000 1.119 169 L CA -0.306 54.471 54.840 -0.104 0.000 1.026 169 L CB 1.143 43.147 42.059 -0.091 0.000 1.370 169 L HN 0.177 nan 8.230 nan 0.000 0.426 170 T N -2.779 111.672 114.554 -0.173 0.000 2.977 170 T HA -0.099 4.271 4.350 0.034 0.000 0.271 170 T C 1.299 175.678 174.700 -0.537 0.000 1.105 170 T CA 1.018 62.970 62.100 -0.248 0.000 1.116 170 T CB 0.164 68.929 68.868 -0.171 0.000 0.878 170 T HN 0.483 nan 8.240 nan 0.000 0.509 171 A N 0.054 122.560 122.820 -0.522 0.000 2.503 171 A HA 0.622 4.962 4.320 0.034 0.000 0.263 171 A C 0.383 177.675 177.584 -0.487 0.000 1.258 171 A CA -0.605 50.950 52.037 -0.803 0.000 0.936 171 A CB -0.083 18.706 19.000 -0.351 0.000 1.070 171 A HN 0.467 nan 8.150 nan 0.000 0.522 172 L N 0.822 121.856 121.223 -0.314 0.000 2.331 172 L HA 0.330 4.691 4.340 0.034 0.000 0.278 172 L C -0.035 176.851 176.870 0.026 0.000 1.106 172 L CA -0.031 54.741 54.840 -0.113 0.000 0.824 172 L CB 0.583 42.587 42.059 -0.091 0.000 1.142 172 L HN 0.139 nan 8.230 nan 0.000 0.443 173 K N 4.480 124.927 120.400 0.078 0.000 2.297 173 K HA 0.446 4.787 4.320 0.034 0.000 0.286 173 K C -1.138 175.570 176.600 0.179 0.000 1.053 173 K CA -0.443 55.940 56.287 0.159 0.000 0.940 173 K CB 1.158 33.584 32.500 -0.124 0.000 1.019 173 K HN 0.429 nan 8.250 nan 0.000 0.475 174 V N 3.632 123.721 119.914 0.292 0.000 2.540 174 V HA 0.254 4.395 4.120 0.034 0.000 0.302 174 V C -0.448 175.719 176.094 0.121 0.000 1.035 174 V CA -0.999 61.396 62.300 0.157 0.000 0.873 174 V CB 1.998 33.880 31.823 0.099 0.000 0.992 174 V HN 0.425 nan 8.190 nan 0.000 0.428 175 V N 5.112 125.058 119.914 0.053 0.000 2.357 175 V HA 0.375 4.515 4.120 0.034 0.000 0.284 175 V C -0.420 175.689 176.094 0.025 0.000 1.018 175 V CA -0.498 61.782 62.300 -0.033 0.000 0.841 175 V CB 1.414 33.251 31.823 0.023 0.000 0.991 175 V HN 0.701 nan 8.190 nan 0.000 0.437 176 F N 5.417 125.286 119.950 -0.133 0.000 2.464 176 F HA 0.371 4.917 4.527 0.032 0.000 0.353 176 F C 0.921 176.591 175.800 -0.217 0.000 1.191 176 F CA -0.867 57.056 58.000 -0.128 0.000 1.147 176 F CB -0.044 38.922 39.000 -0.056 0.000 1.294 176 F HN 0.508 nan 8.300 nan 0.000 0.583 177 E N 3.949 124.164 120.200 0.024 0.000 2.404 177 E HA -0.030 4.341 4.350 0.034 0.000 0.261 177 E C 0.275 176.561 176.600 -0.522 0.000 1.074 177 E CA -0.042 56.192 56.400 -0.278 0.000 0.917 177 E CB 0.051 29.519 29.700 -0.387 0.000 0.965 177 E HN 0.661 nan 8.360 nan 0.000 0.433 178 H N -1.125 117.880 119.070 -0.108 0.000 2.111 178 H HA -0.215 4.363 4.556 0.037 0.000 0.315 178 H C 0.123 175.251 175.328 -0.334 0.000 0.885 178 H CA 0.391 56.322 56.048 -0.195 0.000 1.042 178 H CB -2.453 27.182 29.762 -0.212 0.000 1.589 178 H HN 0.448 nan 8.280 nan 0.000 0.316 179 I N -1.295 119.130 120.570 -0.241 0.000 2.692 179 I HA 0.303 4.494 4.170 0.034 0.000 0.284 179 I C 1.033 176.916 176.117 -0.390 0.000 1.159 179 I CA 0.314 61.351 61.300 -0.439 0.000 1.423 179 I CB 1.360 39.023 38.000 -0.560 0.000 1.380 179 I HN 0.586 nan 8.210 nan 0.000 0.580 180 T N -0.064 114.237 114.554 -0.420 0.000 3.087 180 T HA 0.205 4.576 4.350 0.034 0.000 0.283 180 T C 0.531 175.100 174.700 -0.219 0.000 0.956 180 T CA 0.340 62.203 62.100 -0.395 0.000 0.894 180 T CB -0.259 68.288 68.868 -0.535 0.000 1.160 180 T HN 0.902 nan 8.240 nan 0.000 0.532 181 T N -1.259 113.165 114.554 -0.217 0.000 2.916 181 T HA 0.531 4.901 4.350 0.034 0.000 0.292 181 T C 0.690 175.423 174.700 0.054 0.000 1.064 181 T CA -0.899 61.128 62.100 -0.122 0.000 1.011 181 T CB 2.783 71.512 68.868 -0.232 0.000 1.152 181 T HN -0.019 nan 8.240 nan 0.000 0.510 182 K N 0.223 120.822 120.400 0.331 0.000 2.148 182 K HA -0.114 4.226 4.320 0.034 0.000 0.204 182 K C 1.079 177.720 176.600 0.069 0.000 1.050 182 K CA 1.711 58.075 56.287 0.129 0.000 0.942 182 K CB -0.333 32.208 32.500 0.068 0.000 0.724 182 K HN 0.679 nan 8.250 nan 0.000 0.446 183 D N 0.320 120.781 120.400 0.102 0.000 2.092 183 D HA -0.176 4.484 4.640 0.034 0.000 0.193 183 D C 1.774 178.107 176.300 0.054 0.000 0.994 183 D CA 1.667 55.711 54.000 0.072 0.000 0.828 183 D CB -0.079 40.761 40.800 0.067 0.000 0.963 183 D HN 0.314 nan 8.370 nan 0.000 0.450 184 A N 0.707 123.501 122.820 -0.043 0.000 1.929 184 A HA 0.117 4.458 4.320 0.034 0.000 0.216 184 A C 2.239 179.758 177.584 -0.107 0.000 1.176 184 A CA 1.648 53.601 52.037 -0.140 0.000 0.628 184 A CB -0.882 17.737 19.000 -0.635 0.000 0.816 184 A HN 0.222 nan 8.150 nan 0.000 0.444 185 A N -0.320 122.418 122.820 -0.136 0.000 1.883 185 A HA -0.263 4.078 4.320 0.034 0.000 0.217 185 A C 2.139 179.629 177.584 -0.156 0.000 1.186 185 A CA 1.835 53.772 52.037 -0.166 0.000 0.624 185 A CB -0.657 18.258 19.000 -0.142 0.000 0.822 185 A HN 0.652 nan 8.150 nan 0.000 0.444 186 Q N -2.268 117.493 119.800 -0.066 0.000 2.079 186 Q HA -0.178 4.182 4.340 0.034 0.000 0.200 186 Q C 2.051 178.059 176.000 0.014 0.000 0.974 186 Q CA 1.665 57.441 55.803 -0.043 0.000 0.840 186 Q CB -0.357 28.384 28.738 0.005 0.000 0.898 186 Q HN 0.816 nan 8.270 nan 0.000 0.430 187 Y N 0.958 121.244 120.300 -0.024 0.000 2.128 187 Y HA -0.268 4.302 4.550 0.034 0.000 0.284 187 Y C 2.072 177.999 175.900 0.045 0.000 1.154 187 Y CA 1.373 59.497 58.100 0.040 0.000 1.149 187 Y CB -0.221 38.311 38.460 0.120 0.000 0.976 187 Y HN -0.151 nan 8.280 nan 0.000 0.505 188 V N 0.841 120.793 119.914 0.064 0.000 2.358 188 V HA -0.270 3.870 4.120 0.034 0.000 0.246 188 V C 2.533 178.604 176.094 -0.039 0.000 1.047 188 V CA 2.174 64.481 62.300 0.012 0.000 1.035 188 V CB -0.741 31.106 31.823 0.040 0.000 0.658 188 V HN 0.346 nan 8.190 nan 0.000 0.452 189 R N 0.330 120.664 120.500 -0.277 0.000 2.091 189 R HA -0.192 4.168 4.340 0.034 0.000 0.238 189 R C 1.518 177.789 176.300 -0.048 0.000 1.136 189 R CA 2.081 57.938 56.100 -0.405 0.000 0.959 189 R CB -0.242 29.771 30.300 -0.478 0.000 0.856 189 R HN 0.483 nan 8.270 nan 0.000 0.437 190 D N -0.318 120.036 120.400 -0.076 0.000 2.328 190 D HA 0.094 4.754 4.640 0.034 0.000 0.226 190 D C 0.476 176.730 176.300 -0.076 0.000 1.066 190 D CA 0.421 54.393 54.000 -0.047 0.000 0.861 190 D CB 0.377 41.149 40.800 -0.048 0.000 0.912 190 D HN 0.342 nan 8.370 nan 0.000 0.521 191 G N 0.694 109.432 108.800 -0.103 0.000 2.580 191 G HA2 0.270 4.250 3.960 0.034 0.000 0.278 191 G HA3 0.270 4.250 3.960 0.034 0.000 0.278 191 G C 0.519 175.416 174.900 -0.005 0.000 1.212 191 G CA -0.539 44.480 45.100 -0.135 0.000 0.939 191 G HN 0.151 nan 8.290 nan 0.000 0.513 192 N N -1.087 117.626 118.700 0.023 0.000 2.366 192 N HA 0.105 4.865 4.740 0.034 0.000 0.277 192 N C 0.264 175.830 175.510 0.093 0.000 1.275 192 N CA -0.466 52.630 53.050 0.077 0.000 0.964 192 N CB 0.371 38.938 38.487 0.132 0.000 1.167 192 N HN 0.249 nan 8.380 nan 0.000 0.568 193 D N -1.818 118.608 120.400 0.044 0.000 2.371 193 D HA -0.068 4.593 4.640 0.034 0.000 0.221 193 D C 0.438 176.743 176.300 0.010 0.000 0.986 193 D CA 0.913 54.896 54.000 -0.028 0.000 0.899 193 D CB -0.341 40.361 40.800 -0.164 0.000 0.902 193 D HN 0.511 nan 8.370 nan 0.000 0.530 194 Y N -0.259 120.128 120.300 0.145 0.000 2.490 194 Y HA 0.188 4.757 4.550 0.032 0.000 0.281 194 Y C 0.533 176.624 175.900 0.318 0.000 1.174 194 Y CA -0.305 57.906 58.100 0.186 0.000 1.295 194 Y CB 0.377 38.874 38.460 0.063 0.000 1.062 194 Y HN -0.105 nan 8.280 nan 0.000 0.522 195 L N 0.260 121.684 121.223 0.335 0.000 2.333 195 L HA 0.833 5.194 4.340 0.034 0.000 0.280 195 L C -0.405 176.412 176.870 -0.088 0.000 1.004 195 L CA -0.850 54.079 54.840 0.149 0.000 0.820 195 L CB 0.853 42.973 42.059 0.102 0.000 1.247 195 L HN -0.052 nan 8.230 nan 0.000 0.416 196 A N 3.677 126.264 122.820 -0.388 0.000 2.475 196 A HA 1.066 5.407 4.320 0.034 0.000 0.281 196 A C -1.315 176.046 177.584 -0.372 0.000 1.263 196 A CA -0.106 51.568 52.037 -0.605 0.000 0.776 196 A CB 1.537 19.710 19.000 -1.380 0.000 1.347 196 A HN 1.316 nan 8.150 nan 0.000 0.443 197 A N -0.721 121.777 122.820 -0.537 0.000 2.606 197 A HA 0.822 5.163 4.320 0.034 0.000 0.293 197 A C -0.385 176.794 177.584 -0.676 0.000 1.082 197 A CA 0.177 51.972 52.037 -0.402 0.000 0.685 197 A CB 0.972 19.851 19.000 -0.202 0.000 1.284 197 A HN 1.988 nan 8.150 nan 0.000 0.408 198 T N -0.899 113.424 114.554 -0.386 0.000 2.912 198 T HA 0.825 5.195 4.350 0.034 0.000 0.288 198 T C -0.481 174.198 174.700 -0.035 0.000 1.030 198 T CA -0.530 61.423 62.100 -0.246 0.000 1.020 198 T CB 1.047 69.904 68.868 -0.018 0.000 1.056 198 T HN 0.596 nan 8.240 nan 0.000 0.480 199 I N 2.092 122.759 120.570 0.161 0.000 2.569 199 I HA 0.384 4.575 4.170 0.034 0.000 0.290 199 I C 0.600 176.995 176.117 0.464 0.000 1.088 199 I CA -1.018 60.448 61.300 0.278 0.000 1.047 199 I CB 2.674 40.873 38.000 0.331 0.000 1.237 199 I HN 0.960 nan 8.210 nan 0.000 0.421 200 T N 1.915 116.693 114.554 0.374 0.000 2.874 200 T HA 0.360 4.731 4.350 0.034 0.000 0.281 200 T C -1.756 173.037 174.700 0.156 0.000 0.994 200 T CA -1.606 60.679 62.100 0.307 0.000 1.015 200 T CB 1.504 70.481 68.868 0.183 0.000 1.028 200 T HN 0.384 nan 8.240 nan 0.000 0.523 201 P HA -0.133 nan 4.420 nan 0.000 0.217 201 P C 1.662 178.839 177.300 -0.206 0.000 1.151 201 P CA 1.034 63.844 63.100 -0.483 0.000 0.828 201 P CB 0.041 31.334 31.700 -0.679 0.000 0.788 202 Q N 0.484 120.129 119.800 -0.257 0.000 2.167 202 Q HA -0.193 4.168 4.340 0.034 0.000 0.202 202 Q C 1.593 177.542 176.000 -0.085 0.000 0.970 202 Q CA 1.746 57.496 55.803 -0.089 0.000 0.855 202 Q CB -1.754 26.879 28.738 -0.174 0.000 0.911 202 Q HN 0.414 nan 8.270 nan 0.000 0.438 203 H N 0.168 119.263 119.070 0.042 0.000 2.546 203 H HA 0.175 4.752 4.556 0.034 0.000 0.277 203 H C 1.825 177.174 175.328 0.035 0.000 1.004 203 H CA 0.798 56.878 56.048 0.053 0.000 1.231 203 H CB 0.261 30.038 29.762 0.025 0.000 1.382 203 H HN 0.123 nan 8.280 nan 0.000 0.580 204 L N -0.918 120.354 121.223 0.081 0.000 2.253 204 L HA 0.020 4.381 4.340 0.034 0.000 0.205 204 L C 2.210 179.043 176.870 -0.063 0.000 1.078 204 L CA 0.590 55.437 54.840 0.011 0.000 0.805 204 L CB -0.040 42.022 42.059 0.004 0.000 0.963 204 L HN 0.302 nan 8.230 nan 0.000 0.459 205 M N -1.138 118.371 119.600 -0.151 0.000 2.388 205 M HA 0.080 4.581 4.480 0.034 0.000 0.265 205 M C -0.349 175.648 176.300 -0.504 0.000 1.088 205 M CA 1.123 56.187 55.300 -0.392 0.000 1.134 205 M CB 0.536 32.791 32.600 -0.575 0.000 1.384 205 M HN -0.071 nan 8.290 nan 0.000 0.447 206 F N -0.376 119.614 119.950 0.066 0.000 2.640 206 F HA 0.402 4.949 4.527 0.034 0.000 0.324 206 F C -0.189 175.653 175.800 0.070 0.000 1.077 206 F CA -1.381 56.657 58.000 0.063 0.000 0.965 206 F CB 0.935 39.980 39.000 0.076 0.000 1.351 206 F HN 0.091 nan 8.300 nan 0.000 0.487 207 N N -1.308 117.580 118.700 0.313 0.000 2.831 207 N HA 0.378 5.139 4.740 0.034 0.000 0.276 207 N C 0.255 175.873 175.510 0.180 0.000 1.416 207 N CA -1.030 52.148 53.050 0.215 0.000 0.799 207 N CB 1.062 39.642 38.487 0.157 0.000 1.554 207 N HN 0.518 nan 8.380 nan 0.000 0.541 208 R N -0.496 120.104 120.500 0.166 0.000 2.159 208 R HA -0.092 4.269 4.340 0.034 0.000 0.237 208 R C 0.292 176.647 176.300 0.092 0.000 1.131 208 R CA 1.436 57.630 56.100 0.157 0.000 0.982 208 R CB -0.789 29.624 30.300 0.188 0.000 0.868 208 R HN 0.448 nan 8.270 nan 0.000 0.453 209 N N 1.195 119.935 118.700 0.067 0.000 2.223 209 N HA -0.125 4.635 4.740 0.034 0.000 0.185 209 N C 0.968 176.494 175.510 0.027 0.000 1.016 209 N CA 1.505 54.579 53.050 0.040 0.000 0.863 209 N CB -0.297 38.212 38.487 0.035 0.000 0.983 209 N HN 0.332 nan 8.380 nan 0.000 0.429 210 D N -0.220 120.200 120.400 0.033 0.000 2.264 210 D HA -0.106 4.554 4.640 0.034 0.000 0.208 210 D C 1.656 177.878 176.300 -0.130 0.000 0.966 210 D CA 0.484 54.452 54.000 -0.054 0.000 0.864 210 D CB 0.032 40.788 40.800 -0.072 0.000 0.933 210 D HN 0.367 nan 8.370 nan 0.000 0.499 211 M N -0.317 119.250 119.600 -0.056 0.000 2.501 211 M HA 0.064 4.564 4.480 0.034 0.000 0.261 211 M C 1.116 177.413 176.300 -0.005 0.000 1.129 211 M CA 0.749 56.029 55.300 -0.035 0.000 1.126 211 M CB 0.496 33.119 32.600 0.038 0.000 1.359 211 M HN -0.097 nan 8.290 nan 0.000 0.471 212 L N -0.878 120.351 121.223 0.010 0.000 2.840 212 L HA 0.289 4.649 4.340 0.034 0.000 0.249 212 L C -0.032 176.840 176.870 0.003 0.000 1.119 212 L CA -0.447 54.402 54.840 0.014 0.000 0.930 212 L CB 1.258 43.342 42.059 0.041 0.000 1.295 212 L HN -0.147 nan 8.230 nan 0.000 0.534 213 V N 1.230 121.144 119.914 0.000 0.000 2.461 213 V HA 0.458 4.599 4.120 0.034 0.000 0.275 213 V C 1.219 177.309 176.094 -0.006 0.000 1.047 213 V CA 0.464 62.764 62.300 -0.001 0.000 0.955 213 V CB 0.683 32.508 31.823 0.003 0.000 0.988 213 V HN 0.531 nan 8.190 nan 0.000 0.471 214 G N 3.356 112.153 108.800 -0.005 0.000 2.143 214 G HA2 0.170 4.151 3.960 0.034 0.000 0.248 214 G HA3 0.170 4.151 3.960 0.034 0.000 0.248 214 G C 0.580 175.474 174.900 -0.009 0.000 0.991 214 G CA 0.001 45.097 45.100 -0.006 0.000 0.689 214 G HN 2.157 nan 8.290 nan 0.000 0.522 215 G N -1.460 107.334 108.800 -0.011 0.000 2.317 215 G HA2 0.419 4.400 3.960 0.034 0.000 0.445 215 G HA3 0.419 4.400 3.960 0.034 0.000 0.445 215 G C -0.780 174.109 174.900 -0.018 0.000 1.486 215 G CA -0.209 44.883 45.100 -0.014 0.000 0.991 215 G HN 1.340 nan 8.290 nan 0.000 0.660 216 I N 0.280 120.836 120.570 -0.023 0.000 2.353 216 I HA 0.677 4.868 4.170 0.034 0.000 0.293 216 I C 0.184 176.279 176.117 -0.036 0.000 0.992 216 I CA -1.164 60.118 61.300 -0.031 0.000 1.268 216 I CB 0.664 38.638 38.000 -0.044 0.000 1.387 216 I HN 0.494 nan 8.210 nan 0.000 0.478 217 R N 8.526 129.006 120.500 -0.033 0.000 2.335 217 R HA 0.294 4.654 4.340 0.034 0.000 0.302 217 R C -1.930 174.355 176.300 -0.024 0.000 1.147 217 R CA -1.490 54.596 56.100 -0.024 0.000 1.111 217 R CB 0.809 31.090 30.300 -0.032 0.000 1.122 217 R HN 0.497 nan 8.270 nan 0.000 0.557 218 P HA -0.200 nan 4.420 nan 0.000 0.219 218 P C 0.506 177.750 177.300 -0.092 0.000 1.146 218 P CA 1.311 64.331 63.100 -0.133 0.000 0.808 218 P CB 0.196 31.735 31.700 -0.269 0.000 0.779 219 H N -1.153 117.972 119.070 0.091 0.000 2.546 219 H HA 0.069 4.646 4.556 0.034 0.000 0.277 219 H C 1.470 176.891 175.328 0.154 0.000 1.004 219 H CA 0.698 56.822 56.048 0.126 0.000 1.231 219 H CB -0.149 29.677 29.762 0.107 0.000 1.382 219 H HN 0.160 nan 8.280 nan 0.000 0.580 220 L N -0.390 120.939 121.223 0.176 0.000 2.607 220 L HA 0.035 4.396 4.340 0.034 0.000 0.228 220 L C 0.234 177.176 176.870 0.122 0.000 1.123 220 L CA 0.004 54.920 54.840 0.127 0.000 0.890 220 L CB -0.281 41.759 42.059 -0.031 0.000 1.103 220 L HN 0.109 nan 8.230 nan 0.000 0.468 221 Y N 1.578 121.883 120.300 0.008 0.000 2.393 221 Y HA 0.413 4.984 4.550 0.036 0.000 0.338 221 Y C 0.281 176.182 175.900 0.002 0.000 1.029 221 Y CA -1.402 56.692 58.100 -0.010 0.000 1.239 221 Y CB 0.174 38.609 38.460 -0.042 0.000 1.170 221 Y HN 0.263 nan 8.280 nan 0.000 0.515 222 C N 5.323 124.327 119.300 -0.493 0.000 3.323 222 C HA 0.824 5.305 4.460 0.034 0.000 0.324 222 C C -1.446 173.279 174.990 -0.441 0.000 1.428 222 C CA -1.625 57.135 59.018 -0.431 0.000 1.368 222 C CB 1.027 28.654 27.740 -0.189 0.000 1.731 222 C HN 0.817 nan 8.230 nan 0.000 0.455 223 L N 1.250 122.302 121.223 -0.284 0.000 2.385 223 L HA 0.591 4.951 4.340 0.034 0.000 0.273 223 L C -2.499 174.216 176.870 -0.258 0.000 0.990 223 L CA -1.762 52.965 54.840 -0.187 0.000 0.821 223 L CB 2.230 44.237 42.059 -0.087 0.000 1.279 223 L HN 0.468 nan 8.230 nan 0.000 0.412 224 P HA 0.124 nan 4.420 nan 0.000 0.268 224 P C -0.185 177.061 177.300 -0.091 0.000 1.205 224 P CA -0.179 62.785 63.100 -0.227 0.000 0.771 224 P CB 0.776 32.290 31.700 -0.309 0.000 0.858 225 I N 2.828 123.339 120.570 -0.098 0.000 2.813 225 I HA -0.027 4.163 4.170 0.034 0.000 0.287 225 I C 0.304 176.511 176.117 0.150 0.000 1.196 225 I CA -0.264 61.018 61.300 -0.031 0.000 1.421 225 I CB 0.325 38.212 38.000 -0.189 0.000 1.365 225 I HN 0.176 nan 8.210 nan 0.000 0.591 226 L N 7.699 129.060 121.223 0.230 0.000 2.559 226 L HA -0.017 4.343 4.340 0.034 0.000 0.282 226 L C 0.392 177.474 176.870 0.355 0.000 1.232 226 L CA 0.435 55.455 54.840 0.300 0.000 0.885 226 L CB -0.142 42.047 42.059 0.215 0.000 1.131 226 L HN 0.594 nan 8.230 nan 0.000 0.498 227 K N 3.102 123.681 120.400 0.299 0.000 2.450 227 K HA 0.426 4.767 4.320 0.034 0.000 0.248 227 K C -0.259 176.476 176.600 0.225 0.000 1.056 227 K CA -1.012 55.441 56.287 0.277 0.000 0.974 227 K CB 0.506 33.063 32.500 0.096 0.000 1.334 227 K HN 0.420 nan 8.250 nan 0.000 0.516 228 R N 1.663 122.306 120.500 0.238 0.000 2.734 228 R HA -0.070 4.291 4.340 0.034 0.000 0.266 228 R C 1.252 177.633 176.300 0.135 0.000 1.044 228 R CA 0.209 56.396 56.100 0.144 0.000 1.128 228 R CB 0.344 30.720 30.300 0.126 0.000 1.010 228 R HN 0.654 nan 8.270 nan 0.000 0.461 229 N N 4.138 122.874 118.700 0.061 0.000 2.184 229 N HA -0.264 4.497 4.740 0.034 0.000 0.190 229 N C 1.551 177.062 175.510 0.002 0.000 1.011 229 N CA 2.281 55.356 53.050 0.042 0.000 0.867 229 N CB -0.822 37.678 38.487 0.021 0.000 0.993 229 N HN 0.719 nan 8.380 nan 0.000 0.433 230 I N -1.873 118.655 120.570 -0.070 0.000 2.361 230 I HA -0.182 4.009 4.170 0.034 0.000 0.251 230 I C 2.078 178.087 176.117 -0.180 0.000 1.133 230 I CA 1.316 62.520 61.300 -0.161 0.000 1.413 230 I CB -0.799 37.045 38.000 -0.259 0.000 1.073 230 I HN 0.060 nan 8.210 nan 0.000 0.424 231 H N 0.775 119.845 119.070 0.001 0.000 2.333 231 H HA -0.102 4.475 4.556 0.034 0.000 0.302 231 H C 2.127 177.454 175.328 -0.002 0.000 1.075 231 H CA 1.914 57.961 56.048 -0.003 0.000 1.348 231 H CB -0.437 29.334 29.762 0.015 0.000 1.393 231 H HN 0.562 nan 8.280 nan 0.000 0.509 232 Q N 1.071 120.957 119.800 0.143 0.000 2.112 232 Q HA -0.240 4.121 4.340 0.034 0.000 0.206 232 Q C 2.376 178.391 176.000 0.025 0.000 0.987 232 Q CA 1.866 57.723 55.803 0.090 0.000 0.858 232 Q CB 0.002 28.796 28.738 0.094 0.000 0.905 232 Q HN 0.500 nan 8.270 nan 0.000 0.420 233 Q N -0.513 119.288 119.800 0.002 0.000 2.061 233 Q HA -0.212 4.148 4.340 0.034 0.000 0.204 233 Q C 1.953 177.926 176.000 -0.045 0.000 0.984 233 Q CA 1.686 57.471 55.803 -0.030 0.000 0.846 233 Q CB -0.251 28.462 28.738 -0.040 0.000 0.902 233 Q HN 0.499 nan 8.270 nan 0.000 0.421 234 A N 0.654 123.449 122.820 -0.041 0.000 1.902 234 A HA -0.158 4.182 4.320 0.034 0.000 0.217 234 A C 2.061 179.604 177.584 -0.068 0.000 1.181 234 A CA 1.295 53.299 52.037 -0.054 0.000 0.623 234 A CB -0.692 18.284 19.000 -0.041 0.000 0.818 234 A HN 0.455 nan 8.150 nan 0.000 0.443 235 L N -1.169 120.027 121.223 -0.046 0.000 2.017 235 L HA -0.196 4.164 4.340 0.034 0.000 0.208 235 L C 2.869 179.683 176.870 -0.093 0.000 1.073 235 L CA 1.619 56.425 54.840 -0.058 0.000 0.745 235 L CB -0.522 41.529 42.059 -0.012 0.000 0.894 235 L HN 0.339 nan 8.230 nan 0.000 0.432 236 R N 0.118 120.561 120.500 -0.095 0.000 2.081 236 R HA -0.172 4.188 4.340 0.034 0.000 0.235 236 R C 2.181 178.380 176.300 -0.168 0.000 1.131 236 R CA 1.484 57.491 56.100 -0.154 0.000 0.960 236 R CB -0.299 29.929 30.300 -0.121 0.000 0.856 236 R HN 0.453 nan 8.270 nan 0.000 0.436 237 E N 0.536 120.665 120.200 -0.118 0.000 2.106 237 E HA -0.186 4.185 4.350 0.034 0.000 0.192 237 E C 1.897 178.431 176.600 -0.111 0.000 0.984 237 E CA 0.780 57.118 56.400 -0.102 0.000 0.806 237 E CB -0.083 29.570 29.700 -0.079 0.000 0.750 237 E HN 0.104 nan 8.360 nan 0.000 0.458 238 L N 1.050 122.196 121.223 -0.127 0.000 2.017 238 L HA -0.172 4.189 4.340 0.034 0.000 0.208 238 L C 2.443 179.272 176.870 -0.069 0.000 1.073 238 L CA 1.599 56.356 54.840 -0.139 0.000 0.745 238 L CB -0.501 41.444 42.059 -0.189 0.000 0.894 238 L HN 0.138 nan 8.230 nan 0.000 0.432 239 V N -2.703 117.138 119.914 -0.122 0.000 2.548 239 V HA -0.033 4.108 4.120 0.034 0.000 0.249 239 V C 2.470 178.453 176.094 -0.186 0.000 1.055 239 V CA 1.277 63.486 62.300 -0.151 0.000 1.065 239 V CB -1.780 29.775 31.823 -0.448 0.000 0.681 239 V HN 0.408 nan 8.190 nan 0.000 0.462 240 A N 1.692 124.369 122.820 -0.239 0.000 2.019 240 A HA -0.126 4.215 4.320 0.034 0.000 0.219 240 A C 2.476 180.056 177.584 -0.007 0.000 1.164 240 A CA 2.113 54.082 52.037 -0.113 0.000 0.644 240 A CB -0.914 18.021 19.000 -0.109 0.000 0.805 240 A HN 0.986 nan 8.150 nan 0.000 0.449 241 S N -1.591 114.069 115.700 -0.066 0.000 2.561 241 S HA 0.322 4.813 4.470 0.034 0.000 0.225 241 S C 1.421 175.841 174.600 -0.299 0.000 0.977 241 S CA 1.059 59.209 58.200 -0.084 0.000 0.926 241 S CB -0.572 62.613 63.200 -0.025 0.000 0.769 241 S HN 1.939 nan 8.310 nan 0.000 0.533 242 G N 0.865 109.394 108.800 -0.452 0.000 2.147 242 G HA2 -0.299 3.681 3.960 0.034 0.000 0.244 242 G HA3 -0.299 3.681 3.960 0.034 0.000 0.244 242 G C -0.168 174.670 174.900 -0.103 0.000 1.005 242 G CA -0.022 44.694 45.100 -0.641 0.000 0.713 242 G HN 0.704 nan 8.290 nan 0.000 0.515 243 F N 2.485 122.375 119.950 -0.101 0.000 2.593 243 F HA 0.329 4.879 4.527 0.039 0.000 0.393 243 F C 1.876 177.698 175.800 0.036 0.000 1.037 243 F CA 1.236 59.220 58.000 -0.027 0.000 1.195 243 F CB 0.731 39.718 39.000 -0.022 0.000 1.034 243 F HN 0.259 nan 8.300 nan 0.000 0.552 244 T N 2.599 116.826 114.554 -0.544 0.000 3.085 244 T HA 0.032 4.403 4.350 0.034 0.000 0.263 244 T C 1.370 175.809 174.700 -0.436 0.000 1.127 244 T CA 0.641 62.520 62.100 -0.368 0.000 1.103 244 T CB -0.257 68.472 68.868 -0.232 0.000 0.921 244 T HN 0.737 nan 8.240 nan 0.000 0.510 245 R N 1.143 121.049 120.500 -0.991 0.000 2.586 245 R HA 0.614 4.975 4.340 0.034 0.000 0.306 245 R C -0.075 176.106 176.300 -0.198 0.000 1.079 245 R CA -0.190 55.608 56.100 -0.503 0.000 1.083 245 R CB 0.567 30.605 30.300 -0.437 0.000 1.306 245 R HN 0.412 nan 8.270 nan 0.000 0.567 246 A N 1.130 123.939 122.820 -0.018 0.000 2.356 246 A HA 0.701 5.041 4.320 0.034 0.000 0.310 246 A C -0.764 176.848 177.584 0.047 0.000 1.075 246 A CA -0.681 51.374 52.037 0.030 0.000 0.746 246 A CB 0.749 19.991 19.000 0.404 0.000 1.221 246 A HN 0.258 nan 8.150 nan 0.000 0.443 247 F N 0.024 119.900 119.950 -0.123 0.000 2.685 247 F HA 0.673 5.232 4.527 0.054 0.000 0.315 247 F C -0.740 174.568 175.800 -0.821 0.000 1.126 247 F CA -1.461 56.157 58.000 -0.638 0.000 0.950 247 F CB 1.174 39.902 39.000 -0.453 0.000 1.360 247 F HN 0.492 nan 8.300 nan 0.000 0.469 248 L N 1.761 122.406 121.223 -0.963 0.000 2.513 248 L HA 0.537 4.898 4.340 0.034 0.000 0.272 248 L C -0.022 176.928 176.870 0.133 0.000 1.187 248 L CA 0.445 54.963 54.840 -0.537 0.000 0.895 248 L CB 0.079 41.832 42.059 -0.511 0.000 1.147 248 L HN 0.999 nan 8.230 nan 0.000 0.483 249 G N 1.933 110.864 108.800 0.218 0.000 2.354 249 G HA2 0.248 4.228 3.960 0.034 0.000 0.285 249 G HA3 0.248 4.228 3.960 0.034 0.000 0.285 249 G C 0.474 175.538 174.900 0.274 0.000 1.390 249 G CA 0.250 45.517 45.100 0.279 0.000 1.231 249 G HN 0.721 nan 8.290 nan 0.000 0.603 250 T N -0.532 114.158 114.554 0.227 0.000 2.904 250 T HA -0.020 4.350 4.350 0.034 0.000 0.267 250 T C 1.204 175.973 174.700 0.114 0.000 1.059 250 T CA 1.292 63.508 62.100 0.193 0.000 1.137 250 T CB -0.137 68.797 68.868 0.109 0.000 0.879 250 T HN 0.750 nan 8.240 nan 0.000 0.467 251 D N 0.887 121.374 120.400 0.146 0.000 2.772 251 D HA -0.173 4.487 4.640 0.034 0.000 0.233 251 D C -0.151 176.310 176.300 0.268 0.000 1.143 251 D CA 0.741 54.858 54.000 0.195 0.000 0.700 251 D CB -1.841 38.953 40.800 -0.011 0.000 1.076 251 D HN 0.570 nan 8.370 nan 0.000 0.430 252 S N -0.355 115.485 115.700 0.234 0.000 2.546 252 S HA 0.426 4.917 4.470 0.034 0.000 0.290 252 S C 0.190 174.991 174.600 0.335 0.000 1.262 252 S CA 0.452 58.785 58.200 0.222 0.000 1.083 252 S CB 0.232 63.553 63.200 0.201 0.000 0.859 252 S HN 0.681 nan 8.310 nan 0.000 0.495 253 A N 7.557 130.515 122.820 0.231 0.000 3.082 253 A HA 0.526 4.866 4.320 0.034 0.000 0.328 253 A C -2.800 174.757 177.584 -0.045 0.000 1.089 253 A CA -1.346 50.725 52.037 0.056 0.000 0.802 253 A CB 0.862 19.821 19.000 -0.070 0.000 1.138 253 A HN 0.643 nan 8.150 nan 0.000 0.474 254 P HA 0.330 nan 4.420 nan 0.000 0.280 254 P C -0.957 176.091 177.300 -0.419 0.000 1.244 254 P CA 0.429 63.407 63.100 -0.203 0.000 0.784 254 P CB 0.833 32.224 31.700 -0.514 0.000 0.913 255 H N -0.278 118.781 119.070 -0.018 0.000 2.717 255 H HA 0.228 4.805 4.556 0.035 0.000 0.366 255 H C 0.404 175.727 175.328 -0.010 0.000 1.132 255 H CA -0.489 55.555 56.048 -0.006 0.000 1.180 255 H CB 2.103 31.882 29.762 0.028 0.000 1.678 255 H HN 0.444 nan 8.280 nan 0.000 0.537 256 S N 1.258 117.017 115.700 0.099 0.000 2.576 256 S HA 0.016 4.507 4.470 0.034 0.000 0.272 256 S C 1.489 176.119 174.600 0.050 0.000 1.352 256 S CA -0.531 57.682 58.200 0.021 0.000 1.021 256 S CB 1.543 64.739 63.200 -0.006 0.000 0.887 256 S HN 0.789 nan 8.310 nan 0.000 0.542 257 R N 0.691 121.176 120.500 -0.025 0.000 2.103 257 R HA -0.193 4.167 4.340 0.034 0.000 0.242 257 R C 1.898 178.221 176.300 0.038 0.000 1.142 257 R CA 2.189 58.305 56.100 0.027 0.000 0.960 257 R CB -0.744 29.523 30.300 -0.055 0.000 0.858 257 R HN 0.931 nan 8.270 nan 0.000 0.439 258 H N -1.051 118.057 119.070 0.063 0.000 2.489 258 H HA 0.029 4.606 4.556 0.035 0.000 0.293 258 H C 1.721 177.061 175.328 0.020 0.000 1.066 258 H CA 0.617 56.686 56.048 0.035 0.000 1.305 258 H CB 0.249 30.028 29.762 0.027 0.000 1.386 258 H HN 0.052 nan 8.280 nan 0.000 0.551 259 R N 0.318 120.898 120.500 0.133 0.000 2.300 259 R HA 0.061 4.422 4.340 0.034 0.000 0.199 259 R C 1.230 177.529 176.300 -0.002 0.000 0.920 259 R CA 0.309 56.445 56.100 0.059 0.000 1.046 259 R CB 0.419 30.764 30.300 0.074 0.000 0.984 259 R HN 0.298 nan 8.270 nan 0.000 0.493 260 K N 0.661 121.073 120.400 0.020 0.000 2.240 260 K HA 0.105 4.445 4.320 0.034 0.000 0.202 260 K C 0.294 176.828 176.600 -0.110 0.000 1.053 260 K CA 0.569 56.819 56.287 -0.062 0.000 0.973 260 K CB 0.471 32.934 32.500 -0.062 0.000 0.924 260 K HN 0.159 nan 8.250 nan 0.000 0.477 261 E N 1.829 122.005 120.200 -0.039 0.000 2.069 261 E HA 0.130 4.501 4.350 0.034 0.000 0.254 261 E C -0.421 176.183 176.600 0.007 0.000 1.088 261 E CA -0.123 56.264 56.400 -0.022 0.000 1.017 261 E CB 0.727 30.454 29.700 0.046 0.000 1.226 261 E HN -0.012 nan 8.360 nan 0.000 0.458 262 T N -1.030 113.508 114.554 -0.027 0.000 2.693 262 T HA 0.116 4.486 4.350 0.034 0.000 0.304 262 T C 0.808 175.479 174.700 -0.048 0.000 1.471 262 T CA -0.456 61.631 62.100 -0.021 0.000 0.993 262 T CB 1.325 70.189 68.868 -0.006 0.000 1.554 262 T HN 0.073 nan 8.240 nan 0.000 0.496 263 S N -0.027 115.647 115.700 -0.044 0.000 2.399 263 S HA 0.005 4.496 4.470 0.034 0.000 0.231 263 S C 0.957 175.514 174.600 -0.073 0.000 1.022 263 S CA 1.034 59.202 58.200 -0.054 0.000 0.983 263 S CB -0.245 62.929 63.200 -0.043 0.000 0.803 263 S HN 0.701 nan 8.310 nan 0.000 0.480 264 C N 2.671 121.927 119.300 -0.072 0.000 2.653 264 C HA 0.665 5.146 4.460 0.034 0.000 0.291 264 C C 0.624 175.558 174.990 -0.093 0.000 1.064 264 C CA -1.145 57.819 59.018 -0.089 0.000 1.469 264 C CB -0.762 26.937 27.740 -0.068 0.000 1.861 264 C HN 0.421 nan 8.230 nan 0.000 0.434 265 G N 3.841 112.564 108.800 -0.128 0.000 2.403 265 G HA2 0.431 4.411 3.960 0.034 0.000 0.259 265 G HA3 0.431 4.411 3.960 0.034 0.000 0.259 265 G C 0.272 175.132 174.900 -0.068 0.000 1.244 265 G CA -0.063 44.970 45.100 -0.113 0.000 0.849 265 G HN 0.935 nan 8.290 nan 0.000 0.532 266 C N 1.093 120.311 119.300 -0.138 0.000 2.657 266 C HA 0.547 5.028 4.460 0.034 0.000 0.404 266 C C 1.293 176.218 174.990 -0.107 0.000 1.291 266 C CA -0.284 58.573 59.018 -0.267 0.000 2.218 266 C CB 0.221 27.439 27.740 -0.869 0.000 2.687 266 C HN 0.901 nan 8.230 nan 0.000 0.634 267 A N 1.891 124.652 122.820 -0.097 0.000 2.328 267 A HA 0.714 5.055 4.320 0.034 0.000 0.284 267 A C 0.400 177.969 177.584 -0.024 0.000 1.160 267 A CA 0.454 52.365 52.037 -0.211 0.000 0.818 267 A CB -0.141 18.620 19.000 -0.398 0.000 1.087 267 A HN 1.931 nan 8.150 nan 0.000 0.504 268 G N 0.183 108.989 108.800 0.010 0.000 2.326 268 G HA2 0.347 4.328 3.960 0.034 0.000 0.299 268 G HA3 0.347 4.328 3.960 0.034 0.000 0.299 268 G C -0.949 174.055 174.900 0.174 0.000 1.643 268 G CA -0.515 44.661 45.100 0.127 0.000 0.916 268 G HN 1.092 nan 8.290 nan 0.000 0.700 269 C N 1.963 121.324 119.300 0.102 0.000 2.329 269 C HA 0.606 5.086 4.460 0.034 0.000 0.329 269 C C 0.299 175.392 174.990 0.173 0.000 1.275 269 C CA -0.590 58.505 59.018 0.128 0.000 1.726 269 C CB 0.528 28.223 27.740 -0.076 0.000 2.291 269 C HN 0.688 nan 8.230 nan 0.000 0.514 270 F N 5.554 125.554 119.950 0.084 0.000 2.515 270 F HA 0.271 4.818 4.527 0.033 0.000 0.353 270 F C 1.002 176.835 175.800 0.056 0.000 1.213 270 F CA -0.961 57.065 58.000 0.042 0.000 1.194 270 F CB -0.191 38.823 39.000 0.022 0.000 1.488 270 F HN 0.718 nan 8.300 nan 0.000 0.619 271 N N 2.904 121.482 118.700 -0.203 0.000 2.254 271 N HA 0.089 4.850 4.740 0.034 0.000 0.190 271 N C 1.530 176.893 175.510 -0.246 0.000 1.107 271 N CA 0.620 53.521 53.050 -0.248 0.000 0.869 271 N CB -0.428 37.790 38.487 -0.448 0.000 0.983 271 N HN 0.342 nan 8.380 nan 0.000 0.487 272 A N 1.595 124.215 122.820 -0.332 0.000 1.948 272 A HA -0.069 4.271 4.320 0.034 0.000 0.220 272 A C -0.180 177.352 177.584 -0.086 0.000 1.177 272 A CA 1.401 53.368 52.037 -0.116 0.000 0.636 272 A CB -1.536 17.485 19.000 0.035 0.000 0.815 272 A HN 0.338 nan 8.150 nan 0.000 0.449 273 P HA -0.034 nan 4.420 nan 0.000 0.223 273 P C 1.040 178.350 177.300 0.017 0.000 1.151 273 P CA 1.718 64.732 63.100 -0.143 0.000 0.787 273 P CB 0.109 31.533 31.700 -0.460 0.000 0.788 274 S N -3.263 112.450 115.700 0.021 0.000 2.787 274 S HA 0.459 4.950 4.470 0.034 0.000 0.255 274 S C 1.612 176.315 174.600 0.170 0.000 1.051 274 S CA 0.190 58.459 58.200 0.116 0.000 1.124 274 S CB -0.412 62.861 63.200 0.121 0.000 1.104 274 S HN 0.028 nan 8.310 nan 0.000 0.623 275 A N 2.357 125.273 122.820 0.159 0.000 1.858 275 A HA 0.108 4.449 4.320 0.034 0.000 0.216 275 A C 2.062 179.824 177.584 0.298 0.000 1.190 275 A CA 1.567 53.689 52.037 0.142 0.000 0.617 275 A CB -0.909 18.198 19.000 0.180 0.000 0.827 275 A HN 0.485 nan 8.150 nan 0.000 0.443 276 L N 0.151 121.627 121.223 0.421 0.000 2.012 276 L HA -0.085 4.276 4.340 0.034 0.000 0.210 276 L C 2.478 179.598 176.870 0.417 0.000 1.073 276 L CA 2.339 57.476 54.840 0.495 0.000 0.748 276 L CB -1.030 41.206 42.059 0.295 0.000 0.891 276 L HN 0.344 nan 8.230 nan 0.000 0.431 277 G N -2.192 106.778 108.800 0.284 0.000 2.432 277 G HA2 -0.219 3.762 3.960 0.034 0.000 0.219 277 G HA3 -0.219 3.762 3.960 0.034 0.000 0.219 277 G C 1.596 176.620 174.900 0.208 0.000 1.135 277 G CA 0.872 46.121 45.100 0.249 0.000 0.767 277 G HN 0.473 nan 8.290 nan 0.000 0.550 278 S N -0.016 115.793 115.700 0.182 0.000 2.368 278 S HA -0.062 4.428 4.470 0.034 0.000 0.224 278 S C 2.063 176.734 174.600 0.120 0.000 1.029 278 S CA 0.905 59.169 58.200 0.106 0.000 0.988 278 S CB -0.391 62.853 63.200 0.073 0.000 0.838 278 S HN 0.459 nan 8.310 nan 0.000 0.462 279 Y N 1.924 122.377 120.300 0.254 0.000 2.181 279 Y HA -0.091 4.482 4.550 0.037 0.000 0.288 279 Y C 2.673 178.724 175.900 0.252 0.000 1.146 279 Y CA 0.537 58.857 58.100 0.367 0.000 1.164 279 Y CB -0.972 37.832 38.460 0.573 0.000 0.982 279 Y HN 0.255 nan 8.280 nan 0.000 0.515 280 A N 0.166 123.022 122.820 0.059 0.000 1.908 280 A HA -0.209 4.132 4.320 0.034 0.000 0.218 280 A C 2.487 179.741 177.584 -0.549 0.000 1.181 280 A CA 2.121 53.645 52.037 -0.854 0.000 0.627 280 A CB -1.321 16.949 19.000 -1.218 0.000 0.818 280 A HN 0.419 nan 8.150 nan 0.000 0.445 281 A N -0.644 122.089 122.820 -0.146 0.000 1.908 281 A HA -0.020 4.320 4.320 0.034 0.000 0.218 281 A C 2.259 179.875 177.584 0.054 0.000 1.181 281 A CA 1.914 54.010 52.037 0.098 0.000 0.627 281 A CB -0.988 18.121 19.000 0.182 0.000 0.818 281 A HN 0.423 nan 8.150 nan 0.000 0.445 282 V N -1.261 118.685 119.914 0.054 0.000 2.261 282 V HA -0.253 3.887 4.120 0.034 0.000 0.246 282 V C 2.316 178.385 176.094 -0.041 0.000 1.047 282 V CA 2.139 64.436 62.300 -0.004 0.000 1.015 282 V CB -1.073 30.736 31.823 -0.023 0.000 0.642 282 V HN 0.572 nan 8.190 nan 0.000 0.446 283 F N 0.447 120.350 119.950 -0.079 0.000 2.126 283 F HA -0.214 4.334 4.527 0.035 0.000 0.299 283 F C 2.564 178.312 175.800 -0.087 0.000 1.096 283 F CA 2.145 60.099 58.000 -0.078 0.000 1.255 283 F CB -0.278 38.678 39.000 -0.072 0.000 0.997 283 F HN 0.188 nan 8.300 nan 0.000 0.479 284 E N 0.529 120.751 120.200 0.037 0.000 2.051 284 E HA -0.242 4.128 4.350 0.034 0.000 0.192 284 E C 1.948 178.587 176.600 0.066 0.000 0.991 284 E CA 1.563 57.998 56.400 0.059 0.000 0.799 284 E CB -0.100 29.695 29.700 0.158 0.000 0.748 284 E HN 0.492 nan 8.360 nan 0.000 0.449 285 E N -0.438 119.790 120.200 0.046 0.000 2.204 285 E HA -0.155 4.216 4.350 0.034 0.000 0.195 285 E C 1.560 178.159 176.600 -0.002 0.000 0.990 285 E CA 0.862 57.275 56.400 0.022 0.000 0.821 285 E CB 0.059 29.762 29.700 0.004 0.000 0.750 285 E HN 0.316 nan 8.360 nan 0.000 0.477 286 M N 0.492 120.077 119.600 -0.025 0.000 2.494 286 M HA 0.071 4.572 4.480 0.034 0.000 0.232 286 M C -0.127 176.179 176.300 0.009 0.000 1.137 286 M CA 0.217 55.494 55.300 -0.038 0.000 1.012 286 M CB -0.308 32.221 32.600 -0.120 0.000 1.567 286 M HN -0.028 nan 8.290 nan 0.000 0.486 287 N N 0.995 119.715 118.700 0.034 0.000 2.721 287 N HA -0.176 4.584 4.740 0.034 0.000 0.249 287 N C 0.193 175.750 175.510 0.078 0.000 1.072 287 N CA 0.965 54.046 53.050 0.052 0.000 0.710 287 N CB -1.363 37.148 38.487 0.040 0.000 0.993 287 N HN 0.538 nan 8.380 nan 0.000 0.547 288 A N -0.628 122.265 122.820 0.121 0.000 2.631 288 A HA 0.387 4.728 4.320 0.034 0.000 0.294 288 A C 1.569 179.336 177.584 0.305 0.000 1.156 288 A CA -0.425 51.752 52.037 0.232 0.000 0.963 288 A CB 0.168 19.337 19.000 0.282 0.000 1.202 288 A HN 0.241 nan 8.150 nan 0.000 0.523 289 L N -0.844 120.468 121.223 0.148 0.000 2.261 289 L HA -0.207 4.153 4.340 0.034 0.000 0.216 289 L C 2.812 179.717 176.870 0.059 0.000 1.114 289 L CA 1.208 56.089 54.840 0.069 0.000 0.777 289 L CB -0.275 41.756 42.059 -0.046 0.000 0.910 289 L HN 0.533 nan 8.230 nan 0.000 0.440 290 A N -1.050 121.754 122.820 -0.026 0.000 2.070 290 A HA -0.186 4.155 4.320 0.034 0.000 0.220 290 A C 1.816 179.306 177.584 -0.157 0.000 1.159 290 A CA 1.241 53.193 52.037 -0.141 0.000 0.656 290 A CB -0.505 18.329 19.000 -0.277 0.000 0.800 290 A HN 0.466 nan 8.150 nan 0.000 0.453 291 H N -2.930 116.260 119.070 0.199 0.000 2.586 291 H HA 0.131 4.707 4.556 0.034 0.000 0.273 291 H C 1.421 176.813 175.328 0.107 0.000 0.997 291 H CA 0.073 56.249 56.048 0.213 0.000 1.177 291 H CB -0.161 29.799 29.762 0.331 0.000 1.471 291 H HN 0.569 nan 8.280 nan 0.000 0.538 292 F N 2.582 122.427 119.950 -0.176 0.000 2.069 292 F HA -0.197 4.354 4.527 0.040 0.000 0.298 292 F C 2.493 178.127 175.800 -0.278 0.000 1.113 292 F CA 1.922 59.523 58.000 -0.664 0.000 1.214 292 F CB -0.030 38.619 39.000 -0.584 0.000 0.978 292 F HN 0.098 nan 8.300 nan 0.000 0.474 293 E N 0.070 120.170 120.200 -0.166 0.000 2.070 293 E HA -0.266 4.105 4.350 0.034 0.000 0.197 293 E C 2.260 178.774 176.600 -0.142 0.000 1.004 293 E CA 1.272 57.554 56.400 -0.196 0.000 0.805 293 E CB -0.407 29.282 29.700 -0.018 0.000 0.744 293 E HN 0.482 nan 8.360 nan 0.000 0.451 294 A N 0.538 123.347 122.820 -0.017 0.000 1.883 294 A HA -0.197 4.144 4.320 0.034 0.000 0.217 294 A C 2.032 179.640 177.584 0.040 0.000 1.186 294 A CA 1.472 53.530 52.037 0.036 0.000 0.624 294 A CB -0.964 18.108 19.000 0.120 0.000 0.822 294 A HN 0.535 nan 8.150 nan 0.000 0.444 295 F N 0.481 120.374 119.950 -0.095 0.000 2.102 295 F HA -0.239 4.314 4.527 0.043 0.000 0.298 295 F C 2.324 178.052 175.800 -0.120 0.000 1.105 295 F CA 1.941 59.909 58.000 -0.054 0.000 1.239 295 F CB -0.480 38.492 39.000 -0.047 0.000 0.991 295 F HN 0.295 nan 8.300 nan 0.000 0.474 296 C N -0.674 118.457 119.300 -0.282 0.000 2.485 296 C HA 0.076 4.557 4.460 0.034 0.000 0.277 296 C C 2.254 177.148 174.990 -0.159 0.000 1.376 296 C CA 1.206 60.026 59.018 -0.330 0.000 1.759 296 C CB -0.934 26.493 27.740 -0.522 0.000 1.970 296 C HN 0.548 nan 8.230 nan 0.000 0.509 297 S N -0.998 114.622 115.700 -0.134 0.000 2.817 297 S HA 0.343 4.834 4.470 0.034 0.000 0.262 297 S C 0.964 175.535 174.600 -0.049 0.000 1.051 297 S CA -0.124 58.033 58.200 -0.071 0.000 1.185 297 S CB 0.270 63.400 63.200 -0.117 0.000 1.152 297 S HN 0.454 nan 8.310 nan 0.000 0.653 298 L N 0.403 121.589 121.223 -0.061 0.000 2.713 298 L HA 0.301 4.661 4.340 0.034 0.000 0.223 298 L C 1.519 178.321 176.870 -0.114 0.000 1.040 298 L CA 0.126 54.926 54.840 -0.065 0.000 0.894 298 L CB -0.253 41.784 42.059 -0.037 0.000 1.361 298 L HN 0.060 nan 8.230 nan 0.000 0.490 299 N N 1.212 119.842 118.700 -0.115 0.000 2.120 299 N HA -0.124 4.637 4.740 0.034 0.000 0.188 299 N C 1.764 176.977 175.510 -0.495 0.000 1.024 299 N CA 1.720 54.688 53.050 -0.136 0.000 0.852 299 N CB -0.592 37.926 38.487 0.053 0.000 1.003 299 N HN 0.333 nan 8.380 nan 0.000 0.424 300 G N 1.757 109.982 108.800 -0.958 0.000 2.453 300 G HA2 -0.154 3.826 3.960 0.034 0.000 0.215 300 G HA3 -0.154 3.826 3.960 0.034 0.000 0.215 300 G C -0.761 173.393 174.900 -1.244 0.000 1.201 300 G CA 0.599 44.420 45.100 -2.132 0.000 0.784 300 G HN 0.326 nan 8.290 nan 0.000 0.545 301 P HA -0.134 nan 4.420 nan 0.000 0.216 301 P C 1.827 179.014 177.300 -0.188 0.000 1.153 301 P CA 1.582 64.560 63.100 -0.202 0.000 0.858 301 P CB -0.074 31.618 31.700 -0.013 0.000 0.789 302 Q N -1.603 118.081 119.800 -0.194 0.000 2.084 302 Q HA -0.200 4.161 4.340 0.034 0.000 0.202 302 Q C 2.002 177.923 176.000 -0.132 0.000 0.978 302 Q CA 1.378 57.103 55.803 -0.131 0.000 0.844 302 Q CB -0.625 28.053 28.738 -0.100 0.000 0.898 302 Q HN 0.127 nan 8.270 nan 0.000 0.426 303 F N -0.244 119.522 119.950 -0.306 0.000 2.146 303 F HA -0.174 4.383 4.527 0.050 0.000 0.298 303 F C 1.292 176.927 175.800 -0.276 0.000 1.096 303 F CA 1.322 59.158 58.000 -0.273 0.000 1.275 303 F CB -0.155 38.701 39.000 -0.239 0.000 1.008 303 F HN 0.115 nan 8.300 nan 0.000 0.480 304 Y N 0.203 120.291 120.300 -0.354 0.000 2.546 304 Y HA 0.193 4.736 4.550 -0.011 0.000 0.287 304 Y C 1.831 177.614 175.900 -0.196 0.000 1.158 304 Y CA 0.553 58.483 58.100 -0.283 0.000 1.307 304 Y CB -0.327 37.965 38.460 -0.279 0.000 1.036 304 Y HN 0.183 nan 8.280 nan 0.000 0.532 305 G N 0.893 109.646 108.800 -0.078 0.000 2.198 305 G HA2 -0.281 3.699 3.960 0.034 0.000 0.257 305 G HA3 -0.281 3.699 3.960 0.034 0.000 0.257 305 G C -0.316 174.580 174.900 -0.006 0.000 1.042 305 G CA 0.088 45.152 45.100 -0.060 0.000 0.791 305 G HN 0.265 nan 8.290 nan 0.000 0.502 306 L N 0.567 121.797 121.223 0.012 0.000 2.330 306 L HA 0.591 4.952 4.340 0.034 0.000 0.271 306 L C -1.551 175.319 176.870 0.001 0.000 1.013 306 L CA -2.566 52.291 54.840 0.029 0.000 0.816 306 L CB 1.813 43.928 42.059 0.094 0.000 1.287 306 L HN -0.067 nan 8.230 nan 0.000 0.435 307 P HA 0.080 nan 4.420 nan 0.000 0.272 307 P C -0.830 176.452 177.300 -0.030 0.000 1.223 307 P CA -0.417 62.666 63.100 -0.028 0.000 0.784 307 P CB 0.552 32.230 31.700 -0.037 0.000 0.923 308 M N 0.451 120.022 119.600 -0.049 0.000 2.241 308 M HA 0.271 4.772 4.480 0.034 0.000 0.335 308 M C 0.179 176.416 176.300 -0.106 0.000 1.122 308 M CA -0.155 55.105 55.300 -0.067 0.000 1.164 308 M CB -0.059 32.495 32.600 -0.078 0.000 1.459 308 M HN 0.082 nan 8.290 nan 0.000 0.461 309 N N 1.465 120.082 118.700 -0.138 0.000 2.381 309 N HA 0.072 4.833 4.740 0.034 0.000 0.241 309 N C 0.861 176.203 175.510 -0.281 0.000 1.279 309 N CA 0.665 53.603 53.050 -0.188 0.000 0.896 309 N CB 0.977 39.345 38.487 -0.199 0.000 1.118 309 N HN 0.850 nan 8.380 nan 0.000 0.438 310 T N -3.215 111.169 114.554 -0.283 0.000 3.014 310 T HA 0.226 4.596 4.350 0.034 0.000 0.250 310 T C 0.989 175.359 174.700 -0.550 0.000 1.060 310 T CA -0.207 61.689 62.100 -0.340 0.000 1.040 310 T CB -0.022 68.744 68.868 -0.170 0.000 0.971 310 T HN 0.400 nan 8.240 nan 0.000 0.497 311 G N 0.139 108.639 108.800 -0.501 0.000 2.563 311 G HA2 0.520 4.501 3.960 0.034 0.000 0.283 311 G HA3 0.520 4.501 3.960 0.034 0.000 0.283 311 G C -1.259 173.122 174.900 -0.865 0.000 1.309 311 G CA -1.147 43.651 45.100 -0.504 0.000 1.022 311 G HN 0.456 nan 8.290 nan 0.000 0.501 312 W N -2.193 119.089 121.300 -0.030 0.000 2.962 312 W HA 0.600 5.288 4.660 0.046 0.000 0.341 312 W C -0.887 175.609 176.519 -0.039 0.000 1.155 312 W CA -0.775 56.553 57.345 -0.030 0.000 1.165 312 W CB 2.351 31.802 29.460 -0.015 0.000 1.435 312 W HN 0.313 nan 8.180 nan 0.000 0.546 313 V N 1.388 121.435 119.914 0.222 0.000 2.760 313 V HA 0.357 4.497 4.120 0.034 0.000 0.309 313 V C -0.751 175.428 176.094 0.142 0.000 1.077 313 V CA -1.199 61.165 62.300 0.107 0.000 0.910 313 V CB 1.955 33.779 31.823 0.001 0.000 1.008 313 V HN 0.532 nan 8.190 nan 0.000 0.424 314 E N 3.812 124.081 120.200 0.115 0.000 2.183 314 E HA 0.664 5.035 4.350 0.034 0.000 0.271 314 E C -1.627 175.057 176.600 0.140 0.000 0.919 314 E CA -0.784 55.690 56.400 0.123 0.000 0.781 314 E CB 2.422 32.178 29.700 0.094 0.000 1.140 314 E HN 0.336 nan 8.360 nan 0.000 0.402 315 L N 2.171 123.508 121.223 0.189 0.000 2.334 315 L HA 0.502 4.863 4.340 0.034 0.000 0.276 315 L C -0.650 176.433 176.870 0.355 0.000 1.014 315 L CA -0.844 54.157 54.840 0.269 0.000 0.815 315 L CB 1.749 43.976 42.059 0.280 0.000 1.268 315 L HN 0.277 nan 8.230 nan 0.000 0.428 316 V N 1.710 121.814 119.914 0.317 0.000 2.735 316 V HA 0.459 4.599 4.120 0.034 0.000 0.310 316 V C 0.226 176.287 176.094 -0.055 0.000 1.061 316 V CA -0.859 61.536 62.300 0.158 0.000 0.913 316 V CB 2.004 33.861 31.823 0.058 0.000 1.005 316 V HN 0.661 nan 8.190 nan 0.000 0.428 317 R N 2.313 122.528 120.500 -0.475 0.000 4.556 317 R HA 0.211 4.572 4.340 0.034 0.000 0.197 317 R C -0.995 175.037 176.300 -0.447 0.000 1.791 317 R CA -0.082 55.448 56.100 -0.949 0.000 1.526 317 R CB -0.381 29.141 30.300 -1.297 0.000 1.410 317 R HN 0.687 nan 8.270 nan 0.000 0.826 318 D N 1.430 121.677 120.400 -0.256 0.000 2.502 318 D HA 0.106 4.766 4.640 0.034 0.000 0.249 318 D C -0.589 175.646 176.300 -0.108 0.000 1.092 318 D CA -0.477 53.434 54.000 -0.147 0.000 0.839 318 D CB 1.629 42.381 40.800 -0.080 0.000 1.264 318 D HN 0.272 nan 8.370 nan 0.000 0.511 319 E N 1.684 121.825 120.200 -0.099 0.000 2.465 319 E HA 0.059 4.429 4.350 0.034 0.000 0.260 319 E C -0.133 176.449 176.600 -0.030 0.000 0.980 319 E CA 0.473 56.834 56.400 -0.065 0.000 0.927 319 E CB 0.683 30.348 29.700 -0.057 0.000 0.934 319 E HN 0.275 nan 8.360 nan 0.000 0.459 320 Q N 1.984 121.777 119.800 -0.012 0.000 2.340 320 Q HA 0.215 4.575 4.340 0.034 0.000 0.276 320 Q C -1.191 174.815 176.000 0.010 0.000 1.048 320 Q CA -0.627 55.180 55.803 0.007 0.000 0.832 320 Q CB 2.554 31.307 28.738 0.026 0.000 1.373 320 Q HN 0.450 nan 8.270 nan 0.000 0.409 321 Q N 2.327 122.134 119.800 0.011 0.000 2.257 321 Q HA 0.356 4.716 4.340 0.034 0.000 0.255 321 Q C -0.688 175.321 176.000 0.016 0.000 0.920 321 Q CA -0.666 55.142 55.803 0.008 0.000 0.927 321 Q CB 0.927 29.668 28.738 0.004 0.000 1.229 321 Q HN 0.493 nan 8.270 nan 0.000 0.433 322 I N 6.147 126.720 120.570 0.005 0.000 2.496 322 I HA 0.206 4.396 4.170 0.034 0.000 0.285 322 I C -1.996 174.124 176.117 0.005 0.000 1.080 322 I CA -2.381 58.923 61.300 0.006 0.000 1.404 322 I CB 0.291 38.278 38.000 -0.022 0.000 1.403 322 I HN 0.551 nan 8.210 nan 0.000 0.539 323 P HA 0.039 nan 4.420 nan 0.000 0.267 323 P C 0.955 178.257 177.300 0.004 0.000 1.200 323 P CA 0.045 63.161 63.100 0.026 0.000 0.772 323 P CB 0.563 32.298 31.700 0.057 0.000 0.855 324 G N 1.332 110.133 108.800 0.002 0.000 2.448 324 G HA2 -0.110 3.871 3.960 0.034 0.000 0.218 324 G HA3 -0.110 3.871 3.960 0.034 0.000 0.218 324 G C 0.489 175.378 174.900 -0.018 0.000 1.135 324 G CA 0.574 45.664 45.100 -0.015 0.000 0.784 324 G HN 0.598 nan 8.290 nan 0.000 0.543 325 N N -1.348 117.356 118.700 0.006 0.000 2.367 325 N HA 0.452 5.213 4.740 0.034 0.000 0.278 325 N C -1.677 173.857 175.510 0.041 0.000 1.117 325 N CA -0.664 52.393 53.050 0.011 0.000 0.867 325 N CB 1.766 40.258 38.487 0.007 0.000 1.649 325 N HN -0.101 nan 8.380 nan 0.000 0.479 326 I N 1.996 122.597 120.570 0.050 0.000 2.389 326 I HA 0.542 4.733 4.170 0.034 0.000 0.288 326 I C 0.190 176.337 176.117 0.051 0.000 0.999 326 I CA -1.012 60.340 61.300 0.085 0.000 1.129 326 I CB 1.694 39.774 38.000 0.135 0.000 1.288 326 I HN 0.638 nan 8.210 nan 0.000 0.444 327 A N 7.698 130.551 122.820 0.057 0.000 2.462 327 A HA 0.658 4.999 4.320 0.034 0.000 0.243 327 A C -0.350 177.251 177.584 0.030 0.000 1.076 327 A CA 0.172 52.229 52.037 0.035 0.000 0.773 327 A CB 0.424 19.447 19.000 0.038 0.000 1.010 327 A HN 0.722 nan 8.150 nan 0.000 0.493 328 L N 0.715 121.944 121.223 0.010 0.000 2.230 328 L HA 0.571 4.932 4.340 0.034 0.000 0.255 328 L C 1.615 178.495 176.870 0.015 0.000 1.039 328 L CA -0.465 54.378 54.840 0.006 0.000 0.846 328 L CB 1.644 43.694 42.059 -0.016 0.000 1.419 328 L HN 0.759 nan 8.230 nan 0.000 0.435 329 A N 0.032 122.863 122.820 0.018 0.000 1.930 329 A HA -0.098 4.243 4.320 0.034 0.000 0.217 329 A C 0.554 178.157 177.584 0.031 0.000 1.175 329 A CA 1.904 53.956 52.037 0.024 0.000 0.627 329 A CB -0.467 18.547 19.000 0.023 0.000 0.815 329 A HN 0.843 nan 8.150 nan 0.000 0.443 330 D N -1.700 118.723 120.400 0.038 0.000 2.914 330 D HA 0.321 4.982 4.640 0.034 0.000 0.349 330 D C -0.769 175.588 176.300 0.094 0.000 1.540 330 D CA 0.153 54.189 54.000 0.062 0.000 0.778 330 D CB -0.015 40.820 40.800 0.059 0.000 1.213 330 D HN 0.378 nan 8.370 nan 0.000 0.451 331 D N -1.333 119.091 120.400 0.040 0.000 2.918 331 D HA 0.325 4.986 4.640 0.034 0.000 0.342 331 D C -0.998 175.241 176.300 -0.102 0.000 1.403 331 D CA -0.467 53.495 54.000 -0.063 0.000 0.776 331 D CB -0.097 40.655 40.800 -0.079 0.000 1.365 331 D HN 0.034 nan 8.370 nan 0.000 0.468 332 S N -1.099 114.492 115.700 -0.183 0.000 2.632 332 S HA 0.761 5.252 4.470 0.034 0.000 0.289 332 S C -1.402 173.144 174.600 -0.089 0.000 1.115 332 S CA -0.900 57.241 58.200 -0.099 0.000 0.889 332 S CB 1.888 65.040 63.200 -0.080 0.000 1.116 332 S HN 0.721 nan 8.310 nan 0.000 0.486 333 L N 1.478 122.671 121.223 -0.049 0.000 2.362 333 L HA 0.736 5.097 4.340 0.034 0.000 0.275 333 L C -1.391 175.484 176.870 0.008 0.000 0.998 333 L CA -0.649 54.165 54.840 -0.044 0.000 0.820 333 L CB 1.951 43.938 42.059 -0.121 0.000 1.270 333 L HN 0.685 nan 8.230 nan 0.000 0.415 334 V N 6.883 126.808 119.914 0.019 0.000 2.328 334 V HA 0.497 4.637 4.120 0.034 0.000 0.278 334 V C -2.001 174.123 176.094 0.049 0.000 1.021 334 V CA -1.305 60.948 62.300 -0.077 0.000 0.838 334 V CB 1.063 32.631 31.823 -0.426 0.000 0.999 334 V HN 0.715 nan 8.190 nan 0.000 0.447 335 P HA 0.181 nan 4.420 nan 0.000 0.274 335 P C -0.478 176.858 177.300 0.061 0.000 1.237 335 P CA -0.528 62.633 63.100 0.101 0.000 0.793 335 P CB 0.753 32.427 31.700 -0.042 0.000 0.977 336 F N 3.390 123.294 119.950 -0.077 0.000 2.543 336 F HA 0.108 4.657 4.527 0.036 0.000 0.375 336 F C 1.138 176.927 175.800 -0.017 0.000 1.075 336 F CA 0.246 58.234 58.000 -0.020 0.000 1.225 336 F CB -0.430 38.556 39.000 -0.024 0.000 1.099 336 F HN 0.264 nan 8.300 nan 0.000 0.561 337 L N 4.194 125.138 121.223 -0.465 0.000 4.140 337 L HA -0.226 4.135 4.340 0.034 0.000 0.406 337 L C 0.550 177.319 176.870 -0.168 0.000 1.175 337 L CA 0.080 54.696 54.840 -0.374 0.000 0.939 337 L CB -2.313 39.503 42.059 -0.404 0.000 2.105 337 L HN 0.882 nan 8.230 nan 0.000 0.803 338 A N 0.483 123.224 122.820 -0.132 0.000 2.566 338 A HA 0.382 4.723 4.320 0.034 0.000 0.245 338 A C 1.678 179.220 177.584 -0.069 0.000 1.056 338 A CA 1.314 53.297 52.037 -0.090 0.000 0.757 338 A CB 0.093 19.024 19.000 -0.116 0.000 0.979 338 A HN 1.592 nan 8.150 nan 0.000 0.508 339 G N 1.842 110.616 108.800 -0.043 0.000 2.189 339 G HA2 -0.241 3.740 3.960 0.034 0.000 0.267 339 G HA3 -0.241 3.740 3.960 0.034 0.000 0.267 339 G C 0.031 174.914 174.900 -0.028 0.000 0.975 339 G CA 0.757 45.840 45.100 -0.029 0.000 0.644 339 G HN 0.919 nan 8.290 nan 0.000 0.537 340 E N 0.654 120.829 120.200 -0.040 0.000 2.242 340 E HA 0.495 4.866 4.350 0.034 0.000 0.275 340 E C -0.113 176.472 176.600 -0.024 0.000 1.002 340 E CA -0.352 56.027 56.400 -0.035 0.000 0.841 340 E CB 0.932 30.602 29.700 -0.051 0.000 1.109 340 E HN 0.123 nan 8.360 nan 0.000 0.394 341 T N 1.617 116.161 114.554 -0.017 0.000 2.832 341 T HA 0.281 4.651 4.350 0.034 0.000 0.296 341 T C -0.011 174.683 174.700 -0.010 0.000 0.968 341 T CA -0.658 61.434 62.100 -0.013 0.000 1.107 341 T CB 0.517 69.375 68.868 -0.016 0.000 0.916 341 T HN 0.323 nan 8.240 nan 0.000 0.517 342 V N 2.138 122.052 119.914 -0.000 0.000 2.715 342 V HA 0.583 4.724 4.120 0.034 0.000 0.310 342 V C 1.259 177.358 176.094 0.009 0.000 1.054 342 V CA -1.147 61.165 62.300 0.020 0.000 0.928 342 V CB 1.904 33.757 31.823 0.050 0.000 1.007 342 V HN 0.817 nan 8.190 nan 0.000 0.437 343 R N 1.559 122.069 120.500 0.018 0.000 2.073 343 R HA 0.095 4.455 4.340 0.034 0.000 0.229 343 R C -0.336 175.832 176.300 -0.220 0.000 1.120 343 R CA 1.057 57.094 56.100 -0.104 0.000 0.967 343 R CB 0.159 30.421 30.300 -0.063 0.000 0.862 343 R HN 0.749 nan 8.270 nan 0.000 0.436 344 W N -0.392 120.907 121.300 -0.001 0.000 2.632 344 W HA 0.431 5.114 4.660 0.037 0.000 0.328 344 W C -0.700 175.835 176.519 0.028 0.000 1.044 344 W CA -0.472 56.877 57.345 0.006 0.000 1.225 344 W CB 2.091 31.547 29.460 -0.006 0.000 1.396 344 W HN -0.192 nan 8.180 nan 0.000 0.499 345 S N 0.840 116.704 115.700 0.273 0.000 2.549 345 S HA 0.511 5.002 4.470 0.034 0.000 0.280 345 S C -0.995 173.715 174.600 0.183 0.000 1.109 345 S CA -0.853 57.458 58.200 0.186 0.000 0.905 345 S CB 1.663 64.927 63.200 0.108 0.000 1.081 345 S HN 0.155 nan 8.310 nan 0.000 0.477 346 V N 2.986 122.986 119.914 0.143 0.000 2.470 346 V HA 0.222 4.363 4.120 0.034 0.000 0.276 346 V C 0.560 176.702 176.094 0.080 0.000 1.040 346 V CA -0.210 62.156 62.300 0.110 0.000 1.008 346 V CB 0.580 32.443 31.823 0.066 0.000 0.990 346 V HN 0.754 nan 8.190 nan 0.000 0.477 347 K N 5.365 125.813 120.400 0.080 0.000 2.350 347 K HA 0.264 4.605 4.320 0.034 0.000 0.279 347 K C 0.171 176.793 176.600 0.037 0.000 1.027 347 K CA -0.315 56.007 56.287 0.058 0.000 0.969 347 K CB 0.574 33.111 32.500 0.062 0.000 0.954 347 K HN 0.623 nan 8.250 nan 0.000 0.474 348 K N 0.000 120.417 120.400 0.028 0.000 2.780 348 K HA 0.000 4.341 4.320 0.034 0.000 0.191 348 K CA 0.000 56.296 56.287 0.015 0.000 0.838 348 K CB 0.000 32.508 32.500 0.014 0.000 1.064 348 K HN 0.000 nan 8.250 nan 0.000 0.543