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 3c3j_1_B DATA FIRST_RESID 5 DATA SEQUENCE YTPAAAATGT WTEEEIRHQP RAWIRSLTNI DALRSALNNF LEPLLRKENL DATA SEQUENCE RIILTGAGTS AFIGDIIAPW LASHTGKNFS AVPTTDLVTN PXDYLNPAHP DATA SEQUENCE LLLISFGRSG NSPESVAAVE LANQFVPECY HLPITCNEAG ALYQNAINSD DATA SEQUENCE NAFALLXPAE THDRGFAXTS SITTXXASCL AVFAPETINS QTFRDVADRC DATA SEQUENCE QAILTSLGDF SEGVFGYAPW KRIVYLGSGG LQGAARESAL KVLELTAGKL DATA SEQUENCE AAFYDSPTGF RHGPKSLVDD ETLVVVFVSS HPYTRQYDLD LLAELRRDNQ DATA SEQUENCE AXRVIAIAAE SSDIVAAGPH IILPPSRHFI DVEQAFCFLX YAQTFALXQS DATA SEQUENCE LHXGNTPDTP XXXXXXXXXX XGVIIHPWQA 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.873 175.900 -0.045 0.000 1.272 5 Y CA 0.000 58.070 58.100 -0.050 0.000 1.940 5 Y CB 0.000 38.419 38.460 -0.068 0.000 1.050 6 T N 4.229 118.808 114.554 0.042 0.000 2.853 6 T HA 0.250 4.600 4.350 0.000 0.000 0.298 6 T C -2.246 172.468 174.700 0.023 0.000 0.978 6 T CA -0.694 61.422 62.100 0.028 0.000 1.152 6 T CB 0.601 69.468 68.868 -0.002 0.000 0.914 6 T HN -0.072 nan 8.240 nan 0.000 0.539 7 P HA 0.359 nan 4.420 nan 0.000 0.271 7 P C -0.423 176.866 177.300 -0.019 0.000 1.216 7 P CA -0.510 62.595 63.100 0.009 0.000 0.776 7 P CB 0.406 32.123 31.700 0.027 0.000 0.881 8 A N 2.645 125.437 122.820 -0.046 0.000 2.386 8 A HA 0.488 4.808 4.320 0.000 0.000 0.246 8 A C 0.520 178.051 177.584 -0.087 0.000 1.089 8 A CA 0.010 52.002 52.037 -0.075 0.000 0.790 8 A CB -0.475 18.458 19.000 -0.112 0.000 1.042 8 A HN 0.633 nan 8.150 nan 0.000 0.497 9 A N -0.116 122.649 122.820 -0.092 0.000 2.483 9 A HA 0.480 4.800 4.320 0.000 0.000 0.238 9 A C 0.738 178.244 177.584 -0.130 0.000 1.070 9 A CA 0.346 52.327 52.037 -0.093 0.000 0.770 9 A CB -0.273 18.677 19.000 -0.083 0.000 1.008 9 A HN 2.119 nan 8.150 nan 0.000 0.497 10 A N 2.326 125.078 122.820 -0.114 0.000 2.923 10 A HA 0.525 4.845 4.320 0.000 0.000 0.306 10 A C 1.349 178.864 177.584 -0.116 0.000 1.542 10 A CA 0.260 52.224 52.037 -0.122 0.000 1.225 10 A CB -0.790 18.152 19.000 -0.096 0.000 1.147 10 A HN 1.799 nan 8.150 nan 0.000 0.542 11 A N 1.679 124.424 122.820 -0.127 0.000 2.076 11 A HA -0.109 4.211 4.320 0.000 0.000 0.220 11 A C 2.255 179.799 177.584 -0.067 0.000 1.160 11 A CA 2.223 54.203 52.037 -0.095 0.000 0.653 11 A CB -0.799 18.143 19.000 -0.096 0.000 0.801 11 A HN 1.078 nan 8.150 nan 0.000 0.455 12 T N -3.906 110.617 114.554 -0.052 0.000 3.035 12 T HA 0.292 4.642 4.350 0.000 0.000 0.268 12 T C 1.537 176.205 174.700 -0.052 0.000 1.109 12 T CA 1.165 63.251 62.100 -0.022 0.000 1.119 12 T CB -0.519 68.364 68.868 0.026 0.000 0.900 12 T HN 1.710 nan 8.240 nan 0.000 0.503 13 G N 1.785 110.531 108.800 -0.091 0.000 2.168 13 G HA2 -0.253 3.707 3.960 0.000 0.000 0.257 13 G HA3 -0.253 3.707 3.960 0.000 0.000 0.257 13 G C 0.202 174.987 174.900 -0.191 0.000 0.997 13 G CA 0.612 45.624 45.100 -0.146 0.000 0.708 13 G HN 1.222 nan 8.290 nan 0.000 0.520 14 T N -3.962 110.513 114.554 -0.131 0.000 2.902 14 T HA 0.504 4.854 4.350 0.000 0.000 0.283 14 T C 1.088 175.731 174.700 -0.096 0.000 1.009 14 T CA -0.125 61.913 62.100 -0.102 0.000 1.051 14 T CB 1.497 70.378 68.868 0.022 0.000 0.999 14 T HN 0.229 nan 8.240 nan 0.000 0.474 15 W N 1.440 122.749 121.300 0.014 0.000 2.338 15 W HA -0.095 4.565 4.660 0.000 0.000 0.304 15 W C 2.755 179.270 176.519 -0.007 0.000 1.212 15 W CA 1.211 58.560 57.345 0.006 0.000 1.264 15 W CB -0.875 28.595 29.460 0.017 0.000 1.142 15 W HN 0.714 nan 8.180 nan 0.000 0.512 16 T N -0.150 114.552 114.554 0.245 0.000 2.720 16 T HA -0.305 4.045 4.350 0.000 0.000 0.268 16 T C 1.486 176.240 174.700 0.090 0.000 1.037 16 T CA 1.825 64.013 62.100 0.147 0.000 1.144 16 T CB -0.408 68.542 68.868 0.137 0.000 0.864 16 T HN 0.307 nan 8.240 nan 0.000 0.444 17 E N 0.862 121.117 120.200 0.092 0.000 2.072 17 E HA -0.176 4.174 4.350 0.000 0.000 0.191 17 E C 2.148 178.768 176.600 0.034 0.000 0.985 17 E CA 1.105 57.568 56.400 0.105 0.000 0.801 17 E CB -0.010 29.748 29.700 0.097 0.000 0.750 17 E HN 0.584 nan 8.360 nan 0.000 0.452 18 E N 0.302 120.503 120.200 0.001 0.000 2.085 18 E HA -0.225 4.125 4.350 0.000 0.000 0.194 18 E C 2.059 178.494 176.600 -0.276 0.000 0.994 18 E CA 1.399 57.772 56.400 -0.045 0.000 0.801 18 E CB -0.044 29.689 29.700 0.054 0.000 0.743 18 E HN 0.354 nan 8.360 nan 0.000 0.453 19 E N 0.502 120.531 120.200 -0.285 0.000 2.107 19 E HA -0.123 4.227 4.350 0.000 0.000 0.191 19 E C 2.092 178.436 176.600 -0.426 0.000 0.982 19 E CA 0.605 56.632 56.400 -0.621 0.000 0.809 19 E CB 0.006 29.620 29.700 -0.145 0.000 0.756 19 E HN 0.248 nan 8.360 nan 0.000 0.459 20 I N 0.799 121.278 120.570 -0.152 0.000 2.142 20 I HA -0.299 3.871 4.170 0.000 0.000 0.240 20 I C 2.402 178.474 176.117 -0.076 0.000 1.078 20 I CA 1.285 62.552 61.300 -0.057 0.000 1.343 20 I CB -0.233 37.781 38.000 0.024 0.000 1.046 20 I HN 0.025 nan 8.210 nan 0.000 0.405 21 R N 0.101 120.567 120.500 -0.056 0.000 2.148 21 R HA -0.162 4.178 4.340 0.000 0.000 0.227 21 R C 1.985 178.263 176.300 -0.036 0.000 1.103 21 R CA 1.253 57.342 56.100 -0.018 0.000 0.983 21 R CB -0.435 29.865 30.300 0.001 0.000 0.874 21 R HN 0.607 nan 8.270 nan 0.000 0.451 22 H N -0.412 118.624 119.070 -0.056 0.000 2.533 22 H HA 0.149 4.705 4.556 0.000 0.000 0.271 22 H C 1.232 176.423 175.328 -0.229 0.000 1.000 22 H CA 0.022 56.013 56.048 -0.096 0.000 1.149 22 H CB -0.259 29.486 29.762 -0.029 0.000 1.375 22 H HN 0.160 nan 8.280 nan 0.000 0.582 23 Q N 0.604 120.329 119.800 -0.125 0.000 1.993 23 Q HA -0.046 4.294 4.340 0.000 0.000 0.202 23 Q C -0.389 174.803 176.000 -1.347 0.000 0.984 23 Q CA 1.730 57.187 55.803 -0.576 0.000 0.837 23 Q CB -0.809 27.622 28.738 -0.511 0.000 0.902 23 Q HN 0.481 nan 8.270 nan 0.000 0.423 24 P HA -0.208 nan 4.420 nan 0.000 0.216 24 P C 0.883 177.689 177.300 -0.823 0.000 1.153 24 P CA 1.326 63.739 63.100 -1.146 0.000 0.858 24 P CB -0.062 31.223 31.700 -0.693 0.000 0.789 25 R N -0.296 119.930 120.500 -0.457 0.000 2.075 25 R HA -0.076 4.264 4.340 0.000 0.000 0.232 25 R C 2.101 178.307 176.300 -0.158 0.000 1.126 25 R CA 1.558 57.548 56.100 -0.183 0.000 0.963 25 R CB -0.811 29.488 30.300 -0.002 0.000 0.858 25 R HN 0.056 nan 8.270 nan 0.000 0.435 26 A N 0.524 123.218 122.820 -0.210 0.000 1.902 26 A HA -0.166 4.154 4.320 0.000 0.000 0.217 26 A C 1.709 179.334 177.584 0.068 0.000 1.181 26 A CA 1.226 53.203 52.037 -0.100 0.000 0.623 26 A CB -0.842 18.101 19.000 -0.095 0.000 0.818 26 A HN 0.501 nan 8.150 nan 0.000 0.443 27 W N 0.143 121.414 121.300 -0.048 0.000 2.335 27 W HA -0.130 4.530 4.660 -0.000 0.000 0.311 27 W C 2.004 178.484 176.519 -0.064 0.000 1.213 27 W CA 0.479 57.797 57.345 -0.044 0.000 1.274 27 W CB -1.164 28.321 29.460 0.041 0.000 1.148 27 W HN 0.217 nan 8.180 nan 0.000 0.498 28 I N 0.318 120.972 120.570 0.140 0.000 2.315 28 I HA -0.192 3.978 4.170 0.000 0.000 0.248 28 I C 2.294 178.452 176.117 0.068 0.000 1.117 28 I CA 1.081 62.436 61.300 0.091 0.000 1.404 28 I CB -1.489 36.552 38.000 0.067 0.000 1.071 28 I HN 0.031 nan 8.210 nan 0.000 0.419 29 R N 0.339 120.869 120.500 0.049 0.000 2.083 29 R HA -0.173 4.167 4.340 0.000 0.000 0.237 29 R C 2.597 178.915 176.300 0.030 0.000 1.137 29 R CA 1.883 58.003 56.100 0.033 0.000 0.951 29 R CB -0.498 29.808 30.300 0.009 0.000 0.851 29 R HN 0.229 nan 8.270 nan 0.000 0.434 30 S N 0.214 115.939 115.700 0.042 0.000 2.368 30 S HA -0.091 4.379 4.470 0.000 0.000 0.225 30 S C 1.733 176.332 174.600 -0.000 0.000 1.030 30 S CA 1.037 59.253 58.200 0.027 0.000 0.999 30 S CB -0.042 63.184 63.200 0.043 0.000 0.844 30 S HN 0.082 nan 8.310 nan 0.000 0.459 31 L N 1.634 122.850 121.223 -0.012 0.000 2.156 31 L HA 0.010 4.350 4.340 0.000 0.000 0.208 31 L C 2.848 179.712 176.870 -0.010 0.000 1.095 31 L CA 2.016 56.831 54.840 -0.041 0.000 0.770 31 L CB -1.510 40.509 42.059 -0.067 0.000 0.914 31 L HN 0.558 nan 8.230 nan 0.000 0.439 32 T N -4.099 110.463 114.554 0.014 0.000 2.904 32 T HA -0.112 4.239 4.350 0.000 0.000 0.267 32 T C 1.833 176.542 174.700 0.014 0.000 1.059 32 T CA 1.029 63.141 62.100 0.019 0.000 1.137 32 T CB -0.348 68.538 68.868 0.031 0.000 0.879 32 T HN 0.178 nan 8.240 nan 0.000 0.467 33 N N 1.750 120.458 118.700 0.014 0.000 2.120 33 N HA 0.055 4.795 4.740 0.000 0.000 0.188 33 N C 1.881 177.402 175.510 0.017 0.000 1.024 33 N CA 1.221 54.281 53.050 0.017 0.000 0.852 33 N CB -0.485 38.014 38.487 0.019 0.000 1.003 33 N HN 0.466 nan 8.380 nan 0.000 0.424 34 I N 1.227 121.798 120.570 0.002 0.000 2.286 34 I HA -0.248 3.923 4.170 0.000 0.000 0.248 34 I C 1.502 177.610 176.117 -0.014 0.000 1.115 34 I CA 1.083 62.375 61.300 -0.014 0.000 1.392 34 I CB -0.227 37.745 38.000 -0.047 0.000 1.065 34 I HN 0.027 nan 8.210 nan 0.000 0.418 35 D N 1.182 121.577 120.400 -0.009 0.000 2.123 35 D HA -0.174 4.466 4.640 0.000 0.000 0.196 35 D C 2.273 178.577 176.300 0.006 0.000 0.992 35 D CA 1.680 55.678 54.000 -0.004 0.000 0.833 35 D CB -0.183 40.619 40.800 0.003 0.000 0.954 35 D HN 0.369 nan 8.370 nan 0.000 0.455 36 A N 0.419 123.247 122.820 0.014 0.000 1.972 36 A HA -0.082 4.238 4.320 0.000 0.000 0.219 36 A C 2.205 179.809 177.584 0.034 0.000 1.169 36 A CA 0.823 52.874 52.037 0.022 0.000 0.635 36 A CB -0.540 18.474 19.000 0.023 0.000 0.810 36 A HN 0.231 nan 8.150 nan 0.000 0.446 37 L N -1.070 120.178 121.223 0.042 0.000 2.592 37 L HA 0.098 4.438 4.340 0.000 0.000 0.227 37 L C 2.260 179.151 176.870 0.035 0.000 1.127 37 L CA -0.056 54.831 54.840 0.077 0.000 0.884 37 L CB -0.104 42.031 42.059 0.127 0.000 1.065 37 L HN 0.274 nan 8.230 nan 0.000 0.457 38 R N 0.507 121.007 120.500 0.000 0.000 2.081 38 R HA -0.109 4.231 4.340 0.000 0.000 0.235 38 R C 2.185 178.464 176.300 -0.034 0.000 1.131 38 R CA 2.016 58.095 56.100 -0.036 0.000 0.960 38 R CB -0.635 29.648 30.300 -0.030 0.000 0.856 38 R HN 0.159 nan 8.270 nan 0.000 0.436 39 S N 0.329 116.028 115.700 -0.002 0.000 2.368 39 S HA -0.077 4.393 4.470 0.000 0.000 0.225 39 S C 1.990 176.604 174.600 0.023 0.000 1.030 39 S CA 1.116 59.320 58.200 0.006 0.000 0.999 39 S CB -0.474 62.738 63.200 0.020 0.000 0.844 39 S HN 0.549 nan 8.310 nan 0.000 0.459 40 A N 1.510 124.370 122.820 0.066 0.000 1.877 40 A HA -0.001 4.319 4.320 0.000 0.000 0.216 40 A C 2.153 179.751 177.584 0.023 0.000 1.186 40 A CA 1.151 53.286 52.037 0.162 0.000 0.620 40 A CB -0.774 18.424 19.000 0.330 0.000 0.822 40 A HN 0.429 nan 8.150 nan 0.000 0.443 41 L N -0.272 120.822 121.223 -0.215 0.000 2.017 41 L HA -0.224 4.116 4.340 0.000 0.000 0.208 41 L C 2.360 179.081 176.870 -0.248 0.000 1.073 41 L CA 1.400 55.925 54.840 -0.524 0.000 0.745 41 L CB -0.600 41.197 42.059 -0.437 0.000 0.894 41 L HN 0.364 nan 8.230 nan 0.000 0.432 42 N N -0.004 118.612 118.700 -0.141 0.000 2.120 42 N HA -0.164 4.576 4.740 0.000 0.000 0.188 42 N C 1.585 177.059 175.510 -0.060 0.000 1.024 42 N CA 1.138 54.132 53.050 -0.094 0.000 0.852 42 N CB -0.540 37.909 38.487 -0.063 0.000 1.003 42 N HN 0.288 nan 8.380 nan 0.000 0.424 43 N N 0.236 118.928 118.700 -0.014 0.000 2.244 43 N HA -0.100 4.640 4.740 0.000 0.000 0.183 43 N C 1.493 177.030 175.510 0.046 0.000 1.016 43 N CA 0.404 53.467 53.050 0.021 0.000 0.866 43 N CB -0.445 38.081 38.487 0.065 0.000 0.980 43 N HN 0.232 nan 8.380 nan 0.000 0.430 44 F N 1.064 120.960 119.950 -0.091 0.000 2.128 44 F HA 0.086 4.613 4.527 0.000 0.000 0.295 44 F C 1.915 177.620 175.800 -0.157 0.000 1.100 44 F CA 1.013 58.958 58.000 -0.092 0.000 1.260 44 F CB -0.188 38.754 39.000 -0.097 0.000 1.009 44 F HN -0.092 nan 8.300 nan 0.000 0.476 45 L N 0.268 121.365 121.223 -0.211 0.000 2.249 45 L HA -0.064 4.276 4.340 0.000 0.000 0.207 45 L C 2.540 179.279 176.870 -0.219 0.000 1.090 45 L CA 1.050 55.730 54.840 -0.266 0.000 0.802 45 L CB -0.859 41.126 42.059 -0.123 0.000 0.947 45 L HN 0.253 nan 8.230 nan 0.000 0.453 46 E N 1.057 121.163 120.200 -0.157 0.000 2.058 46 E HA -0.220 4.130 4.350 0.000 0.000 0.194 46 E C -0.789 175.723 176.600 -0.147 0.000 0.997 46 E CA 1.127 57.457 56.400 -0.117 0.000 0.801 46 E CB -1.517 28.135 29.700 -0.079 0.000 0.746 46 E HN 0.341 nan 8.360 nan 0.000 0.450 47 P HA -0.095 nan 4.420 nan 0.000 0.218 47 P C 1.619 178.769 177.300 -0.250 0.000 1.149 47 P CA 1.057 64.041 63.100 -0.193 0.000 0.817 47 P CB -0.095 31.481 31.700 -0.207 0.000 0.785 48 L N -1.412 119.592 121.223 -0.366 0.000 2.027 48 L HA -0.108 4.232 4.340 0.000 0.000 0.206 48 L C 2.378 179.108 176.870 -0.232 0.000 1.074 48 L CA 1.323 55.923 54.840 -0.401 0.000 0.745 48 L CB -1.086 40.630 42.059 -0.571 0.000 0.898 48 L HN -0.056 nan 8.230 nan 0.000 0.433 49 L N -0.460 120.657 121.223 -0.176 0.000 2.362 49 L HA -0.111 4.229 4.340 0.000 0.000 0.219 49 L C 2.560 179.372 176.870 -0.097 0.000 1.134 49 L CA 0.699 55.473 54.840 -0.111 0.000 0.807 49 L CB -0.410 41.626 42.059 -0.038 0.000 0.927 49 L HN 0.215 nan 8.230 nan 0.000 0.447 50 R N 0.387 120.824 120.500 -0.104 0.000 2.276 50 R HA -0.011 4.329 4.340 0.000 0.000 0.203 50 R C 0.252 176.504 176.300 -0.079 0.000 1.017 50 R CA 0.335 56.386 56.100 -0.082 0.000 1.010 50 R CB -0.033 30.221 30.300 -0.077 0.000 0.900 50 R HN 0.302 nan 8.270 nan 0.000 0.469 51 K N 1.618 121.962 120.400 -0.094 0.000 2.292 51 K HA -0.009 4.311 4.320 0.000 0.000 0.290 51 K C 0.835 177.387 176.600 -0.081 0.000 1.083 51 K CA -0.173 56.069 56.287 -0.075 0.000 0.918 51 K CB 1.019 33.477 32.500 -0.069 0.000 1.089 51 K HN -0.071 nan 8.250 nan 0.000 0.473 52 E N 2.939 123.098 120.200 -0.068 0.000 2.204 52 E HA -0.199 4.151 4.350 0.000 0.000 0.195 52 E C 0.667 177.203 176.600 -0.105 0.000 0.990 52 E CA 1.299 57.652 56.400 -0.078 0.000 0.821 52 E CB 0.218 29.882 29.700 -0.060 0.000 0.750 52 E HN 0.632 nan 8.360 nan 0.000 0.477 53 N N 0.796 119.436 118.700 -0.100 0.000 2.383 53 N HA -0.044 4.696 4.740 0.000 0.000 0.192 53 N C 0.647 176.047 175.510 -0.183 0.000 1.141 53 N CA -0.177 52.774 53.050 -0.164 0.000 0.851 53 N CB -0.569 37.872 38.487 -0.077 0.000 0.976 53 N HN 0.033 nan 8.380 nan 0.000 0.465 54 L N 1.363 122.504 121.223 -0.137 0.000 2.540 54 L HA 0.113 4.453 4.340 0.000 0.000 0.276 54 L C 0.006 176.762 176.870 -0.190 0.000 1.212 54 L CA 0.285 55.045 54.840 -0.134 0.000 0.893 54 L CB 0.257 42.224 42.059 -0.152 0.000 1.138 54 L HN -0.014 nan 8.230 nan 0.000 0.491 55 R N 5.154 125.564 120.500 -0.150 0.000 2.368 55 R HA 0.636 4.976 4.340 0.000 0.000 0.302 55 R C -0.957 175.216 176.300 -0.211 0.000 1.002 55 R CA -0.283 55.718 56.100 -0.166 0.000 0.929 55 R CB 0.983 31.238 30.300 -0.076 0.000 1.073 55 R HN 0.627 nan 8.270 nan 0.000 0.464 56 I N 4.258 124.638 120.570 -0.316 0.000 2.418 56 I HA 0.421 4.591 4.170 0.000 0.000 0.287 56 I C -0.425 175.566 176.117 -0.210 0.000 1.008 56 I CA -0.446 60.624 61.300 -0.384 0.000 1.104 56 I CB 1.441 38.902 38.000 -0.899 0.000 1.264 56 I HN 0.353 nan 8.210 nan 0.000 0.438 57 I N 6.716 127.219 120.570 -0.111 0.000 2.406 57 I HA 0.324 4.494 4.170 0.000 0.000 0.290 57 I C -0.815 175.301 176.117 -0.001 0.000 0.999 57 I CA -0.789 60.490 61.300 -0.036 0.000 1.124 57 I CB 1.887 39.866 38.000 -0.035 0.000 1.289 57 I HN 0.297 nan 8.210 nan 0.000 0.441 58 L N 5.718 126.983 121.223 0.069 0.000 2.276 58 L HA 0.487 4.827 4.340 0.000 0.000 0.286 58 L C 0.240 177.188 176.870 0.130 0.000 1.061 58 L CA 0.360 55.283 54.840 0.140 0.000 0.807 58 L CB 1.363 43.599 42.059 0.295 0.000 1.177 58 L HN 0.508 nan 8.230 nan 0.000 0.429 59 T N 2.181 116.804 114.554 0.116 0.000 2.916 59 T HA 0.862 5.212 4.350 0.000 0.000 0.298 59 T C -0.455 174.345 174.700 0.166 0.000 1.031 59 T CA -0.313 61.838 62.100 0.085 0.000 0.993 59 T CB 1.232 70.101 68.868 0.001 0.000 1.045 59 T HN 0.779 nan 8.240 nan 0.000 0.454 60 G N 1.520 110.384 108.800 0.107 0.000 2.649 60 G HA2 0.741 4.701 3.960 0.000 0.000 0.290 60 G HA3 0.741 4.701 3.960 0.000 0.000 0.290 60 G C -1.486 173.380 174.900 -0.057 0.000 1.426 60 G CA -0.262 44.876 45.100 0.062 0.000 0.794 60 G HN 0.954 nan 8.290 nan 0.000 0.483 61 A N -0.733 122.034 122.820 -0.090 0.000 2.325 61 A HA 0.932 5.252 4.320 0.000 0.000 0.333 61 A C 1.154 178.592 177.584 -0.244 0.000 1.155 61 A CA 0.878 52.834 52.037 -0.134 0.000 0.814 61 A CB 0.780 19.732 19.000 -0.080 0.000 1.206 61 A HN 2.746 nan 8.150 nan 0.000 0.482 62 G N 1.152 109.775 108.800 -0.297 0.000 2.622 62 G HA2 -0.341 3.619 3.960 0.000 0.000 0.307 62 G HA3 -0.341 3.619 3.960 0.000 0.000 0.307 62 G C 1.162 175.512 174.900 -0.916 0.000 1.226 62 G CA 1.122 45.969 45.100 -0.422 0.000 0.997 62 G HN 1.323 nan 8.290 nan 0.000 0.551 63 T N 0.982 115.138 114.554 -0.663 0.000 2.737 63 T HA -0.089 4.261 4.350 0.000 0.000 0.269 63 T C 2.728 177.072 174.700 -0.593 0.000 1.040 63 T CA 2.346 64.058 62.100 -0.647 0.000 1.142 63 T CB -0.443 68.285 68.868 -0.233 0.000 0.861 63 T HN 0.541 nan 8.240 nan 0.000 0.456 64 S N 1.056 116.506 115.700 -0.417 0.000 2.442 64 S HA 0.018 4.488 4.470 0.000 0.000 0.236 64 S C 2.438 176.863 174.600 -0.293 0.000 1.007 64 S CA 0.736 58.759 58.200 -0.294 0.000 0.965 64 S CB -0.346 62.784 63.200 -0.117 0.000 0.773 64 S HN 0.605 nan 8.310 nan 0.000 0.504 65 A N 0.736 123.309 122.820 -0.412 0.000 2.067 65 A HA 0.034 4.354 4.320 0.000 0.000 0.219 65 A C 1.497 179.010 177.584 -0.118 0.000 1.158 65 A CA 0.972 52.853 52.037 -0.261 0.000 0.661 65 A CB -0.590 18.239 19.000 -0.284 0.000 0.801 65 A HN 0.477 nan 8.150 nan 0.000 0.452 66 F N -0.146 119.720 119.950 -0.139 0.000 2.558 66 F HA 0.106 4.633 4.527 0.000 0.000 0.298 66 F C 1.880 177.565 175.800 -0.191 0.000 1.119 66 F CA -0.537 57.366 58.000 -0.161 0.000 1.451 66 F CB -0.919 37.973 39.000 -0.181 0.000 1.091 66 F HN 0.129 nan 8.300 nan 0.000 0.563 67 I N 0.296 120.779 120.570 -0.145 0.000 2.127 67 I HA -0.259 3.911 4.170 0.000 0.000 0.241 67 I C 2.816 178.858 176.117 -0.124 0.000 1.075 67 I CA 1.758 62.886 61.300 -0.285 0.000 1.334 67 I CB -1.210 36.336 38.000 -0.756 0.000 1.040 67 I HN 0.195 nan 8.210 nan 0.000 0.405 68 G N 0.396 109.182 108.800 -0.024 0.000 2.440 68 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 68 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 68 G C 1.262 176.198 174.900 0.060 0.000 1.154 68 G CA 1.067 46.216 45.100 0.083 0.000 0.767 68 G HN 0.309 nan 8.290 nan 0.000 0.552 69 D N 0.532 120.968 120.400 0.059 0.000 2.149 69 D HA -0.076 4.564 4.640 0.000 0.000 0.198 69 D C 2.486 178.798 176.300 0.020 0.000 0.990 69 D CA 0.610 54.640 54.000 0.050 0.000 0.839 69 D CB -0.082 40.752 40.800 0.056 0.000 0.948 69 D HN 0.416 nan 8.370 nan 0.000 0.460 70 I N 0.581 121.145 120.570 -0.011 0.000 2.333 70 I HA -0.101 4.069 4.170 0.000 0.000 0.246 70 I C 2.343 178.452 176.117 -0.013 0.000 1.106 70 I CA 0.734 62.011 61.300 -0.039 0.000 1.411 70 I CB -0.012 37.920 38.000 -0.112 0.000 1.082 70 I HN -0.004 nan 8.210 nan 0.000 0.420 71 I N -2.475 118.095 120.570 -0.000 0.000 4.035 71 I HA 0.327 4.497 4.170 0.000 0.000 0.321 71 I C 2.352 178.519 176.117 0.083 0.000 1.289 71 I CA 0.404 61.733 61.300 0.048 0.000 1.236 71 I CB -0.114 37.898 38.000 0.021 0.000 1.076 71 I HN -0.062 nan 8.210 nan 0.000 0.418 72 A N 2.631 125.491 122.820 0.067 0.000 1.877 72 A HA 0.054 4.374 4.320 0.000 0.000 0.216 72 A C 0.163 177.779 177.584 0.053 0.000 1.186 72 A CA 1.617 53.691 52.037 0.061 0.000 0.620 72 A CB -1.836 17.232 19.000 0.112 0.000 0.822 72 A HN 0.373 nan 8.150 nan 0.000 0.443 73 P HA -0.171 nan 4.420 nan 0.000 0.216 73 P C 1.315 178.660 177.300 0.075 0.000 1.153 73 P CA 1.192 64.338 63.100 0.076 0.000 0.848 73 P CB -0.186 31.566 31.700 0.087 0.000 0.787 74 W N 0.349 121.616 121.300 -0.055 0.000 2.335 74 W HA -0.152 4.508 4.660 0.000 0.000 0.311 74 W C 1.954 178.415 176.519 -0.098 0.000 1.213 74 W CA 1.446 58.753 57.345 -0.063 0.000 1.274 74 W CB -0.979 28.434 29.460 -0.078 0.000 1.148 74 W HN -0.216 nan 8.180 nan 0.000 0.498 75 L N 0.304 121.447 121.223 -0.134 0.000 2.046 75 L HA -0.208 4.132 4.340 0.000 0.000 0.208 75 L C 2.717 179.292 176.870 -0.492 0.000 1.077 75 L CA 1.419 55.913 54.840 -0.578 0.000 0.747 75 L CB -1.333 40.117 42.059 -1.015 0.000 0.896 75 L HN 0.105 nan 8.230 nan 0.000 0.432 76 A N -0.976 121.728 122.820 -0.194 0.000 1.877 76 A HA -0.251 4.069 4.320 0.000 0.000 0.216 76 A C 2.541 180.082 177.584 -0.073 0.000 1.186 76 A CA 2.171 54.230 52.037 0.037 0.000 0.620 76 A CB -0.810 18.238 19.000 0.080 0.000 0.822 76 A HN 0.357 nan 8.150 nan 0.000 0.443 77 S N -1.521 114.092 115.700 -0.144 0.000 2.356 77 S HA -0.245 4.226 4.470 0.000 0.000 0.223 77 S C 2.025 176.473 174.600 -0.254 0.000 1.032 77 S CA 1.906 60.005 58.200 -0.168 0.000 1.005 77 S CB -0.517 62.593 63.200 -0.150 0.000 0.867 77 S HN 0.797 nan 8.310 nan 0.000 0.449 78 H N 0.572 119.295 119.070 -0.578 0.000 2.321 78 H HA -0.053 4.503 4.556 0.000 0.000 0.300 78 H C 2.330 177.443 175.328 -0.359 0.000 1.087 78 H CA 2.536 58.197 56.048 -0.645 0.000 1.319 78 H CB -0.510 28.463 29.762 -1.314 0.000 1.379 78 H HN 0.565 nan 8.280 nan 0.000 0.501 79 T N -3.856 110.543 114.554 -0.259 0.000 3.054 79 T HA 0.164 4.514 4.350 0.000 0.000 0.259 79 T C 1.856 176.504 174.700 -0.086 0.000 1.092 79 T CA 0.651 62.674 62.100 -0.128 0.000 1.121 79 T CB -0.289 68.633 68.868 0.091 0.000 0.912 79 T HN 0.606 nan 8.240 nan 0.000 0.489 80 G N 1.720 110.470 108.800 -0.084 0.000 2.155 80 G HA2 -0.235 3.725 3.960 0.000 0.000 0.257 80 G HA3 -0.235 3.725 3.960 0.000 0.000 0.257 80 G C 0.059 174.947 174.900 -0.021 0.000 0.983 80 G CA 0.379 45.445 45.100 -0.057 0.000 0.676 80 G HN 0.620 nan 8.290 nan 0.000 0.528 81 K N -0.002 120.424 120.400 0.043 0.000 2.106 81 K HA 0.321 4.641 4.320 0.000 0.000 0.246 81 K C 0.388 176.984 176.600 -0.006 0.000 0.987 81 K CA -0.982 55.301 56.287 -0.007 0.000 0.904 81 K CB 0.393 32.866 32.500 -0.044 0.000 1.071 81 K HN 0.258 nan 8.250 nan 0.000 0.453 82 N N 1.046 119.652 118.700 -0.157 0.000 3.050 82 N HA 0.121 4.862 4.740 0.000 0.000 0.289 82 N C -1.038 174.349 175.510 -0.204 0.000 1.209 82 N CA -0.130 52.835 53.050 -0.142 0.000 1.154 82 N CB -0.319 38.063 38.487 -0.174 0.000 1.444 82 N HN 0.213 nan 8.380 nan 0.000 0.529 83 F N 1.037 120.921 119.950 -0.110 0.000 2.404 83 F HA 0.353 4.880 4.527 0.000 0.000 0.345 83 F C 1.069 176.834 175.800 -0.060 0.000 1.110 83 F CA -0.472 57.461 58.000 -0.111 0.000 1.130 83 F CB 1.082 40.005 39.000 -0.129 0.000 1.129 83 F HN 0.150 nan 8.300 nan 0.000 0.500 84 S N 1.912 117.690 115.700 0.129 0.000 2.638 84 S HA 0.921 5.391 4.470 0.000 0.000 0.274 84 S C -1.278 173.376 174.600 0.089 0.000 1.157 84 S CA -0.995 57.262 58.200 0.094 0.000 0.826 84 S CB 1.690 64.923 63.200 0.054 0.000 1.139 84 S HN 0.855 nan 8.310 nan 0.000 0.474 85 A N 0.860 123.722 122.820 0.070 0.000 2.318 85 A HA 0.788 5.108 4.320 0.000 0.000 0.317 85 A C -1.043 176.540 177.584 -0.002 0.000 1.159 85 A CA -0.758 51.313 52.037 0.058 0.000 0.799 85 A CB 1.054 20.099 19.000 0.075 0.000 1.194 85 A HN 1.180 nan 8.150 nan 0.000 0.479 86 V N 4.269 124.152 119.914 -0.053 0.000 2.569 86 V HA 0.396 4.516 4.120 0.000 0.000 0.301 86 V C -2.591 173.411 176.094 -0.153 0.000 1.044 86 V CA -1.717 60.472 62.300 -0.186 0.000 0.874 86 V CB 1.922 33.535 31.823 -0.351 0.000 1.002 86 V HN 0.784 nan 8.190 nan 0.000 0.424 87 P HA 0.133 nan 4.420 nan 0.000 0.269 87 P C 1.200 178.430 177.300 -0.117 0.000 1.215 87 P CA 0.017 63.057 63.100 -0.099 0.000 0.780 87 P CB 0.545 32.201 31.700 -0.074 0.000 0.898 88 T N -2.177 112.334 114.554 -0.071 0.000 2.881 88 T HA -0.168 4.182 4.350 0.000 0.000 0.270 88 T C 1.487 176.158 174.700 -0.049 0.000 1.068 88 T CA 1.942 64.008 62.100 -0.056 0.000 1.131 88 T CB -1.582 67.268 68.868 -0.030 0.000 0.871 88 T HN 0.499 nan 8.240 nan 0.000 0.479 89 T N -0.130 114.397 114.554 -0.045 0.000 2.867 89 T HA -0.083 4.267 4.350 0.000 0.000 0.268 89 T C 1.532 176.226 174.700 -0.009 0.000 1.057 89 T CA 1.195 63.286 62.100 -0.015 0.000 1.136 89 T CB -0.391 68.474 68.868 -0.006 0.000 0.874 89 T HN 0.285 nan 8.240 nan 0.000 0.466 90 D N 1.262 121.625 120.400 -0.062 0.000 2.183 90 D HA 0.149 4.789 4.640 0.000 0.000 0.205 90 D C 2.209 178.480 176.300 -0.049 0.000 0.962 90 D CA 0.455 54.417 54.000 -0.063 0.000 0.849 90 D CB -0.304 40.339 40.800 -0.263 0.000 0.978 90 D HN 0.331 nan 8.370 nan 0.000 0.488 91 L N 0.549 121.687 121.223 -0.143 0.000 2.079 91 L HA -0.145 4.195 4.340 0.000 0.000 0.210 91 L C 2.415 179.261 176.870 -0.039 0.000 1.081 91 L CA 0.725 55.514 54.840 -0.086 0.000 0.752 91 L CB -0.285 41.708 42.059 -0.111 0.000 0.896 91 L HN -0.044 nan 8.230 nan 0.000 0.433 92 V N -0.523 119.386 119.914 -0.007 0.000 2.488 92 V HA -0.195 3.925 4.120 0.000 0.000 0.246 92 V C 2.606 178.750 176.094 0.083 0.000 1.046 92 V CA 2.118 64.437 62.300 0.033 0.000 1.053 92 V CB -0.565 31.283 31.823 0.042 0.000 0.679 92 V HN 0.661 nan 8.190 nan 0.000 0.458 93 T N -3.349 111.259 114.554 0.091 0.000 3.035 93 T HA 0.034 4.384 4.350 0.000 0.000 0.259 93 T C 0.980 175.765 174.700 0.142 0.000 1.078 93 T CA 0.670 62.846 62.100 0.127 0.000 1.132 93 T CB -0.093 68.844 68.868 0.114 0.000 0.900 93 T HN 0.447 nan 8.240 nan 0.000 0.480 94 N N 2.336 121.113 118.700 0.128 0.000 2.646 94 N HA 0.244 4.984 4.740 0.000 0.000 0.303 94 N C -2.900 172.607 175.510 -0.005 0.000 1.921 94 N CA -0.912 52.201 53.050 0.105 0.000 0.872 94 N CB 1.808 40.394 38.487 0.164 0.000 1.327 94 N HN 0.401 nan 8.380 nan 0.000 0.492 98 Y N 0.267 120.476 120.300 -0.151 0.000 2.494 98 Y HA 0.430 4.980 4.550 0.000 0.000 0.271 98 Y C 0.661 176.479 175.900 -0.137 0.000 1.113 98 Y CA -0.112 57.915 58.100 -0.121 0.000 1.240 98 Y CB 1.143 39.533 38.460 -0.116 0.000 1.268 98 Y HN -0.223 nan 8.280 nan 0.000 0.510 99 L N 2.150 123.307 121.223 -0.110 0.000 2.257 99 L HA 0.332 4.672 4.340 0.000 0.000 0.290 99 L C -0.268 176.584 176.870 -0.031 0.000 1.044 99 L CA -0.455 54.316 54.840 -0.115 0.000 0.810 99 L CB 0.574 42.456 42.059 -0.295 0.000 1.193 99 L HN 0.095 nan 8.230 nan 0.000 0.425 100 N N 5.253 123.963 118.700 0.017 0.000 2.485 100 N HA 0.279 5.019 4.740 0.000 0.000 0.243 100 N C -1.958 173.547 175.510 -0.008 0.000 0.987 100 N CA -2.046 51.010 53.050 0.009 0.000 0.940 100 N CB 1.795 40.300 38.487 0.029 0.000 1.122 100 N HN 0.206 nan 8.380 nan 0.000 0.509 101 P HA 0.008 nan 4.420 nan 0.000 0.228 101 P C 0.490 177.738 177.300 -0.086 0.000 1.151 101 P CA 0.610 63.700 63.100 -0.017 0.000 0.770 101 P CB 0.316 32.013 31.700 -0.005 0.000 0.786 102 A N -1.747 120.953 122.820 -0.199 0.000 2.178 102 A HA 0.011 4.331 4.320 0.000 0.000 0.211 102 A C 0.639 178.012 177.584 -0.351 0.000 1.157 102 A CA 0.698 52.548 52.037 -0.313 0.000 0.780 102 A CB -0.563 18.171 19.000 -0.444 0.000 0.828 102 A HN 0.177 nan 8.150 nan 0.000 0.476 103 H N -1.207 117.856 119.070 -0.011 0.000 2.797 103 H HA 0.450 5.006 4.556 0.000 0.000 0.372 103 H C -2.924 172.392 175.328 -0.020 0.000 1.168 103 H CA -2.599 53.438 56.048 -0.018 0.000 1.163 103 H CB 0.834 30.581 29.762 -0.025 0.000 1.778 103 H HN -0.019 nan 8.280 nan 0.000 0.551 104 P HA 0.110 nan 4.420 nan 0.000 0.272 104 P C -0.580 176.752 177.300 0.055 0.000 1.230 104 P CA -0.460 62.687 63.100 0.077 0.000 0.788 104 P CB 0.763 32.533 31.700 0.118 0.000 0.949 105 L N 2.447 123.684 121.223 0.023 0.000 2.408 105 L HA 0.616 4.956 4.340 0.000 0.000 0.268 105 L C -1.664 175.207 176.870 0.000 0.000 0.986 105 L CA -0.924 53.905 54.840 -0.019 0.000 0.820 105 L CB 1.785 43.813 42.059 -0.052 0.000 1.303 105 L HN 0.132 nan 8.230 nan 0.000 0.411 106 L N 5.352 126.551 121.223 -0.040 0.000 2.298 106 L HA 0.605 4.945 4.340 0.000 0.000 0.284 106 L C -1.539 175.288 176.870 -0.072 0.000 1.013 106 L CA -0.328 54.494 54.840 -0.029 0.000 0.824 106 L CB 1.402 43.436 42.059 -0.042 0.000 1.221 106 L HN 0.697 nan 8.230 nan 0.000 0.418 107 L N 6.640 127.813 121.223 -0.083 0.000 2.265 107 L HA 0.545 4.885 4.340 0.000 0.000 0.289 107 L C -0.676 176.211 176.870 0.029 0.000 1.033 107 L CA 0.073 54.895 54.840 -0.029 0.000 0.814 107 L CB 0.850 42.915 42.059 0.010 0.000 1.203 107 L HN 0.554 nan 8.230 nan 0.000 0.423 108 I N 4.405 124.957 120.570 -0.030 0.000 2.291 108 I HA 0.243 4.413 4.170 0.000 0.000 0.290 108 I C -0.006 175.927 176.117 -0.306 0.000 1.050 108 I CA 0.036 61.259 61.300 -0.129 0.000 1.245 108 I CB 0.670 38.597 38.000 -0.123 0.000 1.405 108 I HN 0.553 nan 8.210 nan 0.000 0.478 109 S N 6.390 121.932 115.700 -0.263 0.000 2.429 109 S HA 0.544 5.014 4.470 0.000 0.000 0.302 109 S C -0.473 173.951 174.600 -0.293 0.000 1.115 109 S CA -0.460 57.617 58.200 -0.204 0.000 1.095 109 S CB 0.443 63.614 63.200 -0.049 0.000 0.987 109 S HN 0.220 nan 8.310 nan 0.000 0.474 110 F N 1.683 121.645 119.950 0.021 0.000 2.404 110 F HA 0.696 5.223 4.527 0.000 0.000 0.339 110 F C 0.978 176.761 175.800 -0.028 0.000 1.105 110 F CA -0.548 57.453 58.000 0.001 0.000 1.087 110 F CB 1.693 40.683 39.000 -0.017 0.000 1.143 110 F HN 0.621 nan 8.300 nan 0.000 0.491 111 G N 2.869 111.763 108.800 0.157 0.000 2.734 111 G HA2 0.257 4.217 3.960 0.000 0.000 0.293 111 G HA3 0.257 4.217 3.960 0.000 0.000 0.293 111 G C -0.050 174.848 174.900 -0.003 0.000 1.422 111 G CA -0.711 44.417 45.100 0.048 0.000 1.177 111 G HN 0.574 nan 8.290 nan 0.000 0.565 112 R N 1.641 122.119 120.500 -0.036 0.000 2.061 112 R HA -0.103 4.237 4.340 0.000 0.000 0.230 112 R C 2.442 178.618 176.300 -0.208 0.000 1.140 112 R CA 2.527 58.579 56.100 -0.080 0.000 0.940 112 R CB -0.594 29.680 30.300 -0.043 0.000 0.839 112 R HN 0.614 nan 8.270 nan 0.000 0.429 113 S N -1.313 114.298 115.700 -0.147 0.000 2.446 113 S HA 0.090 4.560 4.470 0.000 0.000 0.225 113 S C 1.518 176.036 174.600 -0.136 0.000 1.016 113 S CA 0.857 58.952 58.200 -0.176 0.000 0.943 113 S CB 0.049 63.240 63.200 -0.014 0.000 0.786 113 S HN 0.661 nan 8.310 nan 0.000 0.508 114 G N 1.836 110.588 108.800 -0.079 0.000 2.175 114 G HA2 -0.284 3.676 3.960 0.000 0.000 0.265 114 G HA3 -0.284 3.676 3.960 0.000 0.000 0.265 114 G C 0.624 175.512 174.900 -0.020 0.000 0.979 114 G CA 0.524 45.603 45.100 -0.036 0.000 0.663 114 G HN 0.557 nan 8.290 nan 0.000 0.533 115 N N 0.126 118.815 118.700 -0.019 0.000 2.205 115 N HA 0.157 4.897 4.740 0.000 0.000 0.201 115 N C 0.646 176.155 175.510 -0.003 0.000 1.128 115 N CA 0.374 53.421 53.050 -0.005 0.000 0.867 115 N CB 0.488 38.979 38.487 0.007 0.000 0.996 115 N HN 0.287 nan 8.380 nan 0.000 0.503 116 S N 2.274 117.968 115.700 -0.009 0.000 2.544 116 S HA 0.059 4.529 4.470 0.000 0.000 0.290 116 S C -1.305 173.292 174.600 -0.006 0.000 1.276 116 S CA -0.749 57.447 58.200 -0.007 0.000 1.075 116 S CB 1.272 64.462 63.200 -0.016 0.000 0.849 116 S HN 0.138 nan 8.310 nan 0.000 0.494 117 P HA -0.115 nan 4.420 nan 0.000 0.219 117 P C 0.787 178.086 177.300 -0.002 0.000 1.146 117 P CA 0.958 64.056 63.100 -0.003 0.000 0.808 117 P CB 0.153 31.850 31.700 -0.005 0.000 0.779 118 E N -0.943 119.257 120.200 0.000 0.000 2.204 118 E HA -0.104 4.246 4.350 0.000 0.000 0.194 118 E C 2.046 178.642 176.600 -0.006 0.000 0.989 118 E CA 1.097 57.498 56.400 0.001 0.000 0.824 118 E CB -0.712 28.988 29.700 -0.001 0.000 0.756 118 E HN 0.193 nan 8.360 nan 0.000 0.477 119 S N -0.033 115.661 115.700 -0.010 0.000 2.348 119 S HA -0.127 4.343 4.470 0.000 0.000 0.221 119 S C 2.100 176.687 174.600 -0.021 0.000 1.033 119 S CA 1.115 59.307 58.200 -0.013 0.000 1.010 119 S CB -0.240 62.953 63.200 -0.012 0.000 0.891 119 S HN 0.079 nan 8.310 nan 0.000 0.442 120 V N 1.869 121.769 119.914 -0.023 0.000 2.453 120 V HA -0.101 4.019 4.120 0.000 0.000 0.247 120 V C 2.568 178.648 176.094 -0.023 0.000 1.048 120 V CA 1.414 63.693 62.300 -0.035 0.000 1.049 120 V CB -1.115 30.689 31.823 -0.031 0.000 0.672 120 V HN 0.515 nan 8.190 nan 0.000 0.457 121 A N 0.194 123.011 122.820 -0.005 0.000 1.908 121 A HA -0.165 4.155 4.320 0.000 0.000 0.218 121 A C 2.421 180.012 177.584 0.012 0.000 1.181 121 A CA 2.172 54.218 52.037 0.014 0.000 0.627 121 A CB -0.734 18.282 19.000 0.026 0.000 0.818 121 A HN 0.563 nan 8.150 nan 0.000 0.445 122 A N -0.709 122.111 122.820 -0.001 0.000 1.898 122 A HA 0.036 4.356 4.320 0.000 0.000 0.216 122 A C 2.229 179.823 177.584 0.017 0.000 1.181 122 A CA 1.673 53.707 52.037 -0.005 0.000 0.620 122 A CB -0.887 18.105 19.000 -0.014 0.000 0.819 122 A HN 0.374 nan 8.150 nan 0.000 0.442 123 V N 0.208 120.122 119.914 -0.000 0.000 2.295 123 V HA -0.290 3.830 4.120 0.000 0.000 0.246 123 V C 2.428 178.521 176.094 -0.002 0.000 1.049 123 V CA 2.417 64.700 62.300 -0.028 0.000 1.024 123 V CB -0.837 30.854 31.823 -0.220 0.000 0.648 123 V HN 0.661 nan 8.190 nan 0.000 0.447 124 E N -0.146 120.048 120.200 -0.009 0.000 2.106 124 E HA -0.166 4.184 4.350 0.000 0.000 0.192 124 E C 2.237 178.877 176.600 0.068 0.000 0.984 124 E CA 1.094 57.507 56.400 0.021 0.000 0.806 124 E CB -0.191 29.524 29.700 0.024 0.000 0.750 124 E HN 0.491 nan 8.360 nan 0.000 0.458 125 L N 0.669 121.931 121.223 0.066 0.000 2.046 125 L HA -0.190 4.150 4.340 0.000 0.000 0.208 125 L C 2.595 179.534 176.870 0.114 0.000 1.077 125 L CA 1.008 55.900 54.840 0.085 0.000 0.747 125 L CB -0.465 41.584 42.059 -0.018 0.000 0.896 125 L HN 0.157 nan 8.230 nan 0.000 0.432 126 A N 0.177 123.042 122.820 0.075 0.000 1.908 126 A HA -0.233 4.087 4.320 0.000 0.000 0.218 126 A C 2.063 179.716 177.584 0.115 0.000 1.181 126 A CA 2.037 54.126 52.037 0.087 0.000 0.627 126 A CB -0.578 18.496 19.000 0.122 0.000 0.818 126 A HN 0.442 nan 8.150 nan 0.000 0.445 127 N N -0.281 118.501 118.700 0.137 0.000 2.142 127 N HA -0.136 4.604 4.740 0.000 0.000 0.186 127 N C 1.934 177.481 175.510 0.061 0.000 1.023 127 N CA 1.447 54.557 53.050 0.101 0.000 0.852 127 N CB -0.439 38.106 38.487 0.096 0.000 0.998 127 N HN 0.658 nan 8.380 nan 0.000 0.424 128 Q N -0.735 119.113 119.800 0.080 0.000 2.050 128 Q HA -0.051 4.289 4.340 0.000 0.000 0.202 128 Q C 1.569 177.550 176.000 -0.032 0.000 0.980 128 Q CA 1.169 56.990 55.803 0.030 0.000 0.840 128 Q CB -0.126 28.642 28.738 0.049 0.000 0.898 128 Q HN 0.316 nan 8.270 nan 0.000 0.424 129 F N -0.269 119.619 119.950 -0.103 0.000 2.270 129 F HA -0.020 4.507 4.527 0.000 0.000 0.295 129 F C 0.778 176.527 175.800 -0.084 0.000 1.087 129 F CA 0.376 58.304 58.000 -0.121 0.000 1.365 129 F CB 0.617 39.511 39.000 -0.176 0.000 1.056 129 F HN -0.228 nan 8.300 nan 0.000 0.506 130 V N 1.524 121.500 119.914 0.102 0.000 2.313 130 V HA 0.183 4.303 4.120 0.000 0.000 0.278 130 V C -1.652 174.424 176.094 -0.030 0.000 1.017 130 V CA -1.390 60.925 62.300 0.026 0.000 0.823 130 V CB 1.251 33.079 31.823 0.007 0.000 1.010 130 V HN -0.069 nan 8.190 nan 0.000 0.443 131 P HA -0.132 nan 4.420 nan 0.000 0.215 131 P C 0.545 177.784 177.300 -0.101 0.000 1.153 131 P CA 1.008 64.073 63.100 -0.058 0.000 0.853 131 P CB 0.427 32.100 31.700 -0.046 0.000 0.788 132 E N -0.556 119.574 120.200 -0.116 0.000 2.103 132 E HA 0.293 4.643 4.350 0.000 0.000 0.254 132 E C -1.463 174.933 176.600 -0.340 0.000 0.940 132 E CA -0.586 55.688 56.400 -0.209 0.000 0.771 132 E CB -0.020 29.635 29.700 -0.075 0.000 1.153 132 E HN 0.001 nan 8.360 nan 0.000 0.428 133 C N 5.236 124.218 119.300 -0.529 0.000 2.498 133 C HA 0.641 5.101 4.460 0.000 0.000 0.316 133 C C -1.447 173.089 174.990 -0.757 0.000 1.209 133 C CA -0.389 58.338 59.018 -0.484 0.000 1.518 133 C CB 0.082 27.681 27.740 -0.235 0.000 2.147 133 C HN 0.734 nan 8.230 nan 0.000 0.483 134 Y N 3.473 123.618 120.300 -0.259 0.000 2.576 134 Y HA 0.634 5.184 4.550 0.000 0.000 0.346 134 Y C 0.321 175.990 175.900 -0.384 0.000 1.018 134 Y CA -0.797 57.213 58.100 -0.149 0.000 1.050 134 Y CB 1.373 39.793 38.460 -0.066 0.000 1.280 134 Y HN 0.590 nan 8.280 nan 0.000 0.474 135 H N 2.115 121.420 119.070 0.393 0.000 2.679 135 H HA 0.464 5.020 4.556 0.000 0.000 0.360 135 H C -1.578 173.908 175.328 0.265 0.000 1.105 135 H CA -0.806 55.384 56.048 0.236 0.000 1.196 135 H CB 2.980 32.810 29.762 0.113 0.000 1.636 135 H HN 0.542 nan 8.280 nan 0.000 0.531 136 L N 5.240 126.635 121.223 0.287 0.000 2.457 136 L HA 0.363 4.703 4.340 0.000 0.000 0.252 136 L C -2.756 174.163 176.870 0.082 0.000 1.132 136 L CA -1.484 53.476 54.840 0.200 0.000 0.938 136 L CB 1.011 43.222 42.059 0.253 0.000 1.246 136 L HN 0.290 nan 8.230 nan 0.000 0.476 137 P HA 0.266 nan 4.420 nan 0.000 0.271 137 P C -0.813 176.497 177.300 0.017 0.000 1.216 137 P CA 0.320 63.418 63.100 -0.003 0.000 0.771 137 P CB 0.777 32.482 31.700 0.007 0.000 0.864 138 I N 2.230 122.780 120.570 -0.034 0.000 2.411 138 I HA 0.409 4.579 4.170 0.000 0.000 0.284 138 I C 0.196 176.383 176.117 0.117 0.000 1.012 138 I CA -0.126 61.211 61.300 0.062 0.000 1.119 138 I CB 1.858 39.910 38.000 0.087 0.000 1.261 138 I HN 0.243 nan 8.210 nan 0.000 0.448 139 T N 3.807 118.419 114.554 0.096 0.000 2.868 139 T HA 0.303 4.653 4.350 0.000 0.000 0.306 139 T C 0.088 174.777 174.700 -0.019 0.000 1.224 139 T CA -0.334 61.795 62.100 0.048 0.000 1.012 139 T CB 1.446 70.340 68.868 0.043 0.000 1.221 139 T HN 0.631 nan 8.240 nan 0.000 0.499 140 C N 2.614 121.860 119.300 -0.089 0.000 2.906 140 C HA 0.457 4.917 4.460 0.000 0.000 0.274 140 C C 0.672 175.501 174.990 -0.269 0.000 1.257 140 C CA -0.431 58.506 59.018 -0.134 0.000 1.695 140 C CB -1.454 26.228 27.740 -0.096 0.000 1.958 140 C HN 0.743 nan 8.230 nan 0.000 0.619 141 N N 0.986 119.487 118.700 -0.332 0.000 2.576 141 N HA 0.096 4.836 4.740 0.000 0.000 0.269 141 N C 0.670 176.017 175.510 -0.271 0.000 1.058 141 N CA -0.053 52.777 53.050 -0.366 0.000 0.860 141 N CB 0.571 38.733 38.487 -0.543 0.000 1.249 141 N HN 0.152 nan 8.380 nan 0.000 0.525 142 E N 2.804 122.806 120.200 -0.330 0.000 2.204 142 E HA -0.105 4.245 4.350 0.000 0.000 0.195 142 E C 0.665 177.118 176.600 -0.244 0.000 0.990 142 E CA 0.855 56.907 56.400 -0.580 0.000 0.821 142 E CB 0.261 29.658 29.700 -0.505 0.000 0.750 142 E HN 0.654 nan 8.360 nan 0.000 0.477 143 A N 0.564 123.323 122.820 -0.102 0.000 2.251 143 A HA 0.262 4.583 4.320 0.000 0.000 0.209 143 A C 1.234 178.827 177.584 0.017 0.000 1.187 143 A CA 0.524 52.555 52.037 -0.009 0.000 0.823 143 A CB -0.188 18.814 19.000 0.003 0.000 0.846 143 A HN 0.208 nan 8.150 nan 0.000 0.486 144 G N -1.865 106.933 108.800 -0.004 0.000 2.569 144 G HA2 0.407 4.367 3.960 0.000 0.000 0.249 144 G HA3 0.407 4.367 3.960 0.000 0.000 0.249 144 G C 1.126 176.051 174.900 0.042 0.000 1.216 144 G CA 0.082 45.185 45.100 0.005 0.000 0.845 144 G HN 0.527 nan 8.290 nan 0.000 0.568 145 A N 1.486 124.317 122.820 0.019 0.000 1.908 145 A HA -0.111 4.209 4.320 0.000 0.000 0.218 145 A C 2.343 179.930 177.584 0.006 0.000 1.181 145 A CA 1.888 53.931 52.037 0.010 0.000 0.627 145 A CB -0.550 18.448 19.000 -0.002 0.000 0.818 145 A HN 0.780 nan 8.150 nan 0.000 0.445 146 L N -1.756 119.472 121.223 0.009 0.000 2.012 146 L HA -0.168 4.172 4.340 0.000 0.000 0.210 146 L C 2.332 179.208 176.870 0.010 0.000 1.073 146 L CA 2.523 57.361 54.840 -0.004 0.000 0.748 146 L CB -0.888 41.173 42.059 0.003 0.000 0.891 146 L HN 0.530 nan 8.230 nan 0.000 0.431 147 Y N -0.536 119.723 120.300 -0.068 0.000 2.200 147 Y HA -0.224 4.326 4.550 0.000 0.000 0.290 147 Y C 2.560 178.417 175.900 -0.072 0.000 1.137 147 Y CA 1.768 59.825 58.100 -0.072 0.000 1.163 147 Y CB -0.088 38.330 38.460 -0.070 0.000 0.988 147 Y HN 0.284 nan 8.280 nan 0.000 0.518 148 Q N 0.181 120.031 119.800 0.084 0.000 2.124 148 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 148 Q C 1.975 177.915 176.000 -0.100 0.000 0.977 148 Q CA 1.741 57.545 55.803 0.002 0.000 0.850 148 Q CB -0.737 28.032 28.738 0.052 0.000 0.901 148 Q HN 0.541 nan 8.270 nan 0.000 0.429 149 N N 0.537 119.182 118.700 -0.092 0.000 2.166 149 N HA -0.128 4.612 4.740 0.000 0.000 0.186 149 N C 1.540 176.952 175.510 -0.164 0.000 1.019 149 N CA 1.519 54.502 53.050 -0.111 0.000 0.856 149 N CB -0.088 38.340 38.487 -0.098 0.000 0.993 149 N HN 0.226 nan 8.380 nan 0.000 0.426 150 A N 0.765 123.452 122.820 -0.223 0.000 1.929 150 A HA -0.012 4.308 4.320 0.000 0.000 0.216 150 A C 2.194 179.603 177.584 -0.292 0.000 1.176 150 A CA 1.236 53.120 52.037 -0.255 0.000 0.628 150 A CB -0.919 17.913 19.000 -0.280 0.000 0.816 150 A HN 0.555 nan 8.150 nan 0.000 0.444 151 I N -2.415 117.916 120.570 -0.398 0.000 2.493 151 I HA -0.111 4.059 4.170 0.000 0.000 0.254 151 I C 1.564 177.562 176.117 -0.199 0.000 1.160 151 I CA 2.088 63.175 61.300 -0.355 0.000 1.445 151 I CB -0.511 37.243 38.000 -0.410 0.000 1.086 151 I HN 0.208 nan 8.210 nan 0.000 0.433 152 N N 1.018 119.620 118.700 -0.162 0.000 2.501 152 N HA 0.041 4.781 4.740 0.000 0.000 0.195 152 N C -0.437 175.023 175.510 -0.082 0.000 1.213 152 N CA 0.070 53.058 53.050 -0.102 0.000 0.864 152 N CB 0.220 38.657 38.487 -0.084 0.000 0.999 152 N HN 0.438 nan 8.380 nan 0.000 0.454 153 S N -1.207 114.439 115.700 -0.090 0.000 2.671 153 S HA 0.271 4.741 4.470 0.000 0.000 0.299 153 S C -0.231 174.358 174.600 -0.019 0.000 1.116 153 S CA -0.781 57.392 58.200 -0.045 0.000 0.912 153 S CB 1.634 64.809 63.200 -0.042 0.000 1.130 153 S HN 0.363 nan 8.310 nan 0.000 0.501 154 D N -0.399 120.020 120.400 0.033 0.000 2.441 154 D HA 0.028 4.668 4.640 0.000 0.000 0.210 154 D C 0.636 177.042 176.300 0.176 0.000 1.102 154 D CA -0.129 53.916 54.000 0.074 0.000 0.840 154 D CB -0.234 40.606 40.800 0.066 0.000 0.990 154 D HN 0.403 nan 8.370 nan 0.000 0.505 155 N N 1.189 120.012 118.700 0.206 0.000 2.276 155 N HA 0.224 4.964 4.740 0.000 0.000 0.212 155 N C -0.376 175.436 175.510 0.502 0.000 1.127 155 N CA -0.399 52.871 53.050 0.367 0.000 0.834 155 N CB 0.248 38.858 38.487 0.204 0.000 1.014 155 N HN 0.185 nan 8.380 nan 0.000 0.491 156 A N -0.021 122.970 122.820 0.284 0.000 2.414 156 A HA 0.697 5.017 4.320 0.000 0.000 0.306 156 A C -1.848 175.595 177.584 -0.235 0.000 1.054 156 A CA -0.811 51.304 52.037 0.130 0.000 0.724 156 A CB 1.224 20.251 19.000 0.045 0.000 1.267 156 A HN 0.272 nan 8.150 nan 0.000 0.418 157 F N 2.203 121.783 119.950 -0.616 0.000 2.577 157 F HA 0.621 5.148 4.527 0.000 0.000 0.344 157 F C 0.195 175.794 175.800 -0.336 0.000 1.145 157 F CA -0.346 57.235 58.000 -0.697 0.000 0.996 157 F CB 1.189 39.395 39.000 -1.324 0.000 1.248 157 F HN 0.798 nan 8.300 nan 0.000 0.447 158 A N 5.933 128.624 122.820 -0.215 0.000 2.301 158 A HA 0.669 4.989 4.320 0.000 0.000 0.312 158 A C -1.756 175.893 177.584 0.108 0.000 1.182 158 A CA -0.569 51.446 52.037 -0.037 0.000 0.826 158 A CB 1.135 20.014 19.000 -0.202 0.000 1.134 158 A HN 0.728 nan 8.150 nan 0.000 0.501 159 L N 3.541 124.878 121.223 0.191 0.000 2.319 159 L HA 0.581 4.921 4.340 0.000 0.000 0.281 159 L C -0.600 176.352 176.870 0.136 0.000 1.005 159 L CA -0.138 54.816 54.840 0.190 0.000 0.828 159 L CB 0.834 42.999 42.059 0.176 0.000 1.227 159 L HN 0.718 nan 8.230 nan 0.000 0.415 163 A N 1.552 124.349 122.820 -0.039 0.000 1.948 163 A HA -0.231 4.089 4.320 0.000 0.000 0.220 163 A C 1.642 179.216 177.584 -0.016 0.000 1.177 163 A CA 2.199 54.221 52.037 -0.025 0.000 0.636 163 A CB -0.503 18.480 19.000 -0.030 0.000 0.815 163 A HN 0.753 nan 8.150 nan 0.000 0.449 164 E N 0.512 120.667 120.200 -0.075 0.000 2.338 164 E HA -0.153 4.197 4.350 0.000 0.000 0.197 164 E C 1.451 178.032 176.600 -0.032 0.000 1.007 164 E CA 1.595 57.926 56.400 -0.115 0.000 0.849 164 E CB -1.176 28.306 29.700 -0.363 0.000 0.774 164 E HN 0.658 nan 8.360 nan 0.000 0.506 165 T N -2.209 112.348 114.554 0.005 0.000 3.148 165 T HA -0.066 4.284 4.350 0.000 0.000 0.253 165 T C 0.790 175.582 174.700 0.154 0.000 1.134 165 T CA -0.044 62.130 62.100 0.122 0.000 1.051 165 T CB -0.937 67.995 68.868 0.107 0.000 0.959 165 T HN 0.371 nan 8.240 nan 0.000 0.525 166 H N 2.232 121.301 119.070 -0.002 0.000 3.216 166 H HA 0.150 4.706 4.556 0.000 0.000 0.263 166 H C -0.711 174.592 175.328 -0.042 0.000 1.601 166 H CA -1.064 54.966 56.048 -0.030 0.000 1.509 166 H CB -0.323 29.400 29.762 -0.064 0.000 1.759 166 H HN 0.238 nan 8.280 nan 0.000 0.533 167 D N 3.455 123.965 120.400 0.183 0.000 2.458 167 D HA -0.041 4.599 4.640 0.000 0.000 0.243 167 D C 1.105 177.373 176.300 -0.053 0.000 1.146 167 D CA 0.211 54.251 54.000 0.068 0.000 0.877 167 D CB 0.996 41.842 40.800 0.076 0.000 1.176 167 D HN 0.669 nan 8.370 nan 0.000 0.461 168 R N 1.574 121.951 120.500 -0.206 0.000 2.161 168 R HA 0.071 4.411 4.340 0.000 0.000 0.213 168 R C 1.342 177.574 176.300 -0.114 0.000 1.055 168 R CA 0.135 56.020 56.100 -0.360 0.000 0.996 168 R CB 0.018 29.723 30.300 -0.992 0.000 0.901 168 R HN 0.371 nan 8.270 nan 0.000 0.456 169 G N 0.513 109.338 108.800 0.042 0.000 2.414 169 G HA2 -0.126 3.834 3.960 0.000 0.000 0.236 169 G HA3 -0.126 3.834 3.960 0.000 0.000 0.236 169 G C 0.296 175.280 174.900 0.141 0.000 1.293 169 G CA -0.344 44.848 45.100 0.153 0.000 0.869 169 G HN 0.158 nan 8.290 nan 0.000 0.556 170 F N 2.966 122.947 119.950 0.051 0.000 2.091 170 F HA 0.024 4.551 4.527 0.000 0.000 0.299 170 F C 1.924 177.748 175.800 0.041 0.000 1.103 170 F CA 1.493 59.517 58.000 0.040 0.000 1.228 170 F CB -0.197 38.830 39.000 0.044 0.000 0.984 170 F HN 0.564 nan 8.300 nan 0.000 0.477 174 S N 2.451 118.250 115.700 0.165 0.000 2.442 174 S HA -0.079 4.391 4.470 0.000 0.000 0.236 174 S C 2.221 176.971 174.600 0.251 0.000 1.007 174 S CA 1.902 60.267 58.200 0.275 0.000 0.965 174 S CB -1.076 62.356 63.200 0.387 0.000 0.773 174 S HN 1.049 nan 8.310 nan 0.000 0.504 175 S N 2.659 118.456 115.700 0.162 0.000 2.348 175 S HA -0.060 4.411 4.470 0.000 0.000 0.221 175 S C 1.882 176.527 174.600 0.075 0.000 1.033 175 S CA 0.938 59.202 58.200 0.107 0.000 1.010 175 S CB -1.033 62.202 63.200 0.058 0.000 0.891 175 S HN 0.630 nan 8.310 nan 0.000 0.442 176 I N 2.795 123.386 120.570 0.035 0.000 2.179 176 I HA -0.234 3.936 4.170 0.000 0.000 0.242 176 I C 2.711 178.816 176.117 -0.020 0.000 1.088 176 I CA 2.098 63.370 61.300 -0.047 0.000 1.357 176 I CB -0.762 37.187 38.000 -0.086 0.000 1.051 176 I HN 0.592 nan 8.210 nan 0.000 0.409 177 T N -1.593 113.032 114.554 0.120 0.000 2.777 177 T HA -0.061 4.289 4.350 0.000 0.000 0.266 177 T C 1.214 176.036 174.700 0.203 0.000 1.040 177 T CA 1.190 63.413 62.100 0.205 0.000 1.141 177 T CB -1.239 67.961 68.868 0.553 0.000 0.868 177 T HN 0.367 nan 8.240 nan 0.000 0.444 182 S N -0.367 115.240 115.700 -0.155 0.000 2.356 182 S HA -0.205 4.265 4.470 0.000 0.000 0.223 182 S C 1.867 176.472 174.600 0.008 0.000 1.032 182 S CA 1.561 59.721 58.200 -0.067 0.000 1.005 182 S CB -0.740 62.472 63.200 0.020 0.000 0.867 182 S HN 0.847 nan 8.310 nan 0.000 0.449 183 C N 1.779 121.159 119.300 0.134 0.000 2.432 183 C HA -0.010 4.450 4.460 0.000 0.000 0.277 183 C C 2.477 177.603 174.990 0.228 0.000 1.249 183 C CA 0.625 59.805 59.018 0.271 0.000 1.725 183 C CB -1.613 26.400 27.740 0.456 0.000 2.028 183 C HN 0.562 nan 8.230 nan 0.000 0.477 184 L N 1.079 122.359 121.223 0.096 0.000 2.013 184 L HA -0.178 4.162 4.340 0.000 0.000 0.212 184 L C 2.953 179.836 176.870 0.021 0.000 1.073 184 L CA 1.959 56.835 54.840 0.060 0.000 0.753 184 L CB -0.761 41.250 42.059 -0.080 0.000 0.890 184 L HN 0.454 nan 8.230 nan 0.000 0.432 185 A N -0.732 122.029 122.820 -0.099 0.000 1.969 185 A HA -0.111 4.209 4.320 0.000 0.000 0.218 185 A C 2.312 179.838 177.584 -0.096 0.000 1.169 185 A CA 1.467 53.434 52.037 -0.117 0.000 0.635 185 A CB -0.671 18.218 19.000 -0.185 0.000 0.810 185 A HN 0.212 nan 8.150 nan 0.000 0.445 186 V N -1.686 118.149 119.914 -0.132 0.000 2.343 186 V HA -0.199 3.921 4.120 0.000 0.000 0.247 186 V C 2.062 177.918 176.094 -0.397 0.000 1.051 186 V CA 1.999 64.101 62.300 -0.331 0.000 1.036 186 V CB -0.767 30.746 31.823 -0.517 0.000 0.654 186 V HN 0.592 nan 8.190 nan 0.000 0.451 187 F N -0.513 119.466 119.950 0.048 0.000 2.717 187 F HA 0.504 5.031 4.527 0.000 0.000 0.295 187 F C 1.343 177.183 175.800 0.068 0.000 1.117 187 F CA 0.591 58.640 58.000 0.081 0.000 1.361 187 F CB 0.110 39.185 39.000 0.124 0.000 1.112 187 F HN 0.067 nan 8.300 nan 0.000 0.594 188 A N 0.604 123.541 122.820 0.195 0.000 3.129 188 A HA 0.393 4.713 4.320 0.000 0.000 0.282 188 A C -1.768 175.881 177.584 0.109 0.000 0.948 188 A CA -0.805 51.336 52.037 0.173 0.000 1.027 188 A CB -0.440 18.650 19.000 0.150 0.000 1.123 188 A HN -0.062 nan 8.150 nan 0.000 0.485 189 P HA -0.196 nan 4.420 nan 0.000 0.222 189 P C 1.147 178.476 177.300 0.048 0.000 1.147 189 P CA 1.260 64.374 63.100 0.024 0.000 0.790 189 P CB 0.222 31.919 31.700 -0.004 0.000 0.780 190 E N -0.084 120.168 120.200 0.087 0.000 2.268 190 E HA -0.095 4.255 4.350 0.000 0.000 0.195 190 E C 0.921 177.584 176.600 0.106 0.000 0.995 190 E CA 1.403 57.860 56.400 0.095 0.000 0.836 190 E CB -1.179 28.590 29.700 0.114 0.000 0.763 190 E HN 0.182 nan 8.360 nan 0.000 0.491 191 T N 0.416 115.040 114.554 0.116 0.000 3.085 191 T HA 0.239 4.589 4.350 0.000 0.000 0.241 191 T C 0.688 175.409 174.700 0.034 0.000 0.988 191 T CA -0.010 62.150 62.100 0.102 0.000 1.117 191 T CB 0.507 69.464 68.868 0.149 0.000 0.978 191 T HN 0.026 nan 8.240 nan 0.000 0.454 192 I N 4.285 124.863 120.570 0.012 0.000 2.359 192 I HA 0.488 4.658 4.170 0.000 0.000 0.284 192 I C -0.694 175.383 176.117 -0.067 0.000 1.018 192 I CA -0.797 60.472 61.300 -0.052 0.000 1.173 192 I CB 0.223 38.140 38.000 -0.138 0.000 1.326 192 I HN 0.396 nan 8.210 nan 0.000 0.462 193 N N 2.320 121.001 118.700 -0.032 0.000 2.972 193 N HA 0.248 4.988 4.740 0.000 0.000 0.262 193 N C 0.487 176.003 175.510 0.011 0.000 1.478 193 N CA -0.534 52.498 53.050 -0.029 0.000 0.841 193 N CB 0.587 39.073 38.487 -0.003 0.000 1.512 193 N HN 0.176 nan 8.380 nan 0.000 0.548 194 S N -1.771 113.937 115.700 0.012 0.000 2.474 194 S HA -0.130 4.340 4.470 0.000 0.000 0.235 194 S C 1.007 175.649 174.600 0.070 0.000 0.997 194 S CA 0.704 58.931 58.200 0.044 0.000 0.949 194 S CB -0.371 62.848 63.200 0.032 0.000 0.766 194 S HN 0.516 nan 8.310 nan 0.000 0.517 195 Q N 1.577 121.410 119.800 0.054 0.000 2.084 195 Q HA 0.004 4.344 4.340 0.000 0.000 0.194 195 Q C 2.737 178.767 176.000 0.051 0.000 0.969 195 Q CA 2.006 57.841 55.803 0.054 0.000 0.829 195 Q CB -1.339 27.423 28.738 0.040 0.000 0.904 195 Q HN 0.834 nan 8.270 nan 0.000 0.464 196 T N -1.141 113.436 114.554 0.039 0.000 2.833 196 T HA -0.116 4.234 4.350 0.000 0.000 0.269 196 T C 1.651 176.334 174.700 -0.027 0.000 1.054 196 T CA 0.912 63.016 62.100 0.006 0.000 1.135 196 T CB -0.446 68.420 68.868 -0.003 0.000 0.869 196 T HN 0.081 nan 8.240 nan 0.000 0.466 197 F N 1.876 121.734 119.950 -0.153 0.000 2.661 197 F HA 0.356 4.883 4.527 0.000 0.000 0.298 197 F C 2.410 178.130 175.800 -0.133 0.000 1.137 197 F CA -0.375 57.489 58.000 -0.228 0.000 1.454 197 F CB -0.163 38.677 39.000 -0.267 0.000 1.103 197 F HN -0.002 nan 8.300 nan 0.000 0.577 198 R N 0.099 120.617 120.500 0.029 0.000 2.127 198 R HA -0.169 4.171 4.340 0.000 0.000 0.238 198 R C 1.622 177.934 176.300 0.019 0.000 1.134 198 R CA 1.603 57.748 56.100 0.075 0.000 0.975 198 R CB -0.427 29.959 30.300 0.144 0.000 0.865 198 R HN 0.261 nan 8.270 nan 0.000 0.447 199 D N -0.152 120.212 120.400 -0.060 0.000 2.144 199 D HA -0.100 4.540 4.640 0.000 0.000 0.200 199 D C 1.904 178.197 176.300 -0.012 0.000 0.978 199 D CA 0.992 54.994 54.000 0.002 0.000 0.833 199 D CB -0.010 40.805 40.800 0.025 0.000 0.961 199 D HN 0.048 nan 8.370 nan 0.000 0.470 200 V N 1.477 121.133 119.914 -0.430 0.000 2.323 200 V HA -0.153 3.967 4.120 0.000 0.000 0.244 200 V C 2.591 178.544 176.094 -0.236 0.000 1.041 200 V CA 1.562 63.524 62.300 -0.563 0.000 1.025 200 V CB -0.799 30.056 31.823 -1.613 0.000 0.656 200 V HN 0.146 nan 8.190 nan 0.000 0.451 201 A N 0.183 122.844 122.820 -0.265 0.000 1.883 201 A HA -0.286 4.034 4.320 0.000 0.000 0.217 201 A C 1.983 179.589 177.584 0.038 0.000 1.186 201 A CA 2.246 54.215 52.037 -0.113 0.000 0.624 201 A CB -0.708 18.019 19.000 -0.455 0.000 0.822 201 A HN 0.531 nan 8.150 nan 0.000 0.444 202 D N -1.018 119.492 120.400 0.185 0.000 2.117 202 D HA -0.137 4.503 4.640 0.000 0.000 0.197 202 D C 2.109 178.486 176.300 0.127 0.000 0.987 202 D CA 1.279 55.424 54.000 0.241 0.000 0.829 202 D CB -0.307 40.595 40.800 0.170 0.000 0.961 202 D HN 0.499 nan 8.370 nan 0.000 0.460 203 R N -0.002 120.564 120.500 0.110 0.000 2.073 203 R HA -0.057 4.283 4.340 0.000 0.000 0.229 203 R C 2.179 178.503 176.300 0.040 0.000 1.120 203 R CA 1.003 57.138 56.100 0.058 0.000 0.967 203 R CB -0.273 30.055 30.300 0.046 0.000 0.862 203 R HN 0.178 nan 8.270 nan 0.000 0.436 204 C N 0.345 119.690 119.300 0.076 0.000 2.440 204 C HA -0.044 4.416 4.460 0.000 0.000 0.278 204 C C 2.580 177.559 174.990 -0.017 0.000 1.295 204 C CA 0.568 59.614 59.018 0.047 0.000 1.738 204 C CB -0.605 27.254 27.740 0.198 0.000 1.987 204 C HN 0.551 nan 8.230 nan 0.000 0.492 205 Q N 1.699 121.503 119.800 0.008 0.000 2.061 205 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 205 Q C 2.201 178.218 176.000 0.028 0.000 0.984 205 Q CA 2.402 58.225 55.803 0.034 0.000 0.846 205 Q CB -0.468 28.358 28.738 0.146 0.000 0.902 205 Q HN 0.600 nan 8.270 nan 0.000 0.421 206 A N 0.030 122.869 122.820 0.030 0.000 1.933 206 A HA -0.151 4.169 4.320 0.000 0.000 0.218 206 A C 2.134 179.723 177.584 0.009 0.000 1.175 206 A CA 1.496 53.545 52.037 0.020 0.000 0.628 206 A CB -0.752 18.259 19.000 0.019 0.000 0.814 206 A HN 0.489 nan 8.150 nan 0.000 0.444 207 I N -0.324 120.231 120.570 -0.025 0.000 2.127 207 I HA -0.286 3.884 4.170 0.000 0.000 0.241 207 I C 2.430 178.500 176.117 -0.078 0.000 1.075 207 I CA 1.326 62.569 61.300 -0.094 0.000 1.334 207 I CB -0.373 37.459 38.000 -0.280 0.000 1.040 207 I HN 0.303 nan 8.210 nan 0.000 0.405 208 L N -0.141 121.055 121.223 -0.045 0.000 2.017 208 L HA -0.222 4.118 4.340 0.000 0.000 0.208 208 L C 2.650 179.600 176.870 0.133 0.000 1.073 208 L CA 1.648 56.534 54.840 0.077 0.000 0.745 208 L CB -1.062 41.052 42.059 0.093 0.000 0.894 208 L HN 0.274 nan 8.230 nan 0.000 0.432 209 T N -0.593 113.998 114.554 0.062 0.000 2.720 209 T HA -0.199 4.151 4.350 0.000 0.000 0.268 209 T C 2.096 176.835 174.700 0.064 0.000 1.037 209 T CA 1.726 63.854 62.100 0.047 0.000 1.144 209 T CB -0.299 68.584 68.868 0.024 0.000 0.864 209 T HN 0.563 nan 8.240 nan 0.000 0.444 210 S N 1.463 117.203 115.700 0.067 0.000 2.440 210 S HA -0.001 4.469 4.470 0.000 0.000 0.238 210 S C 1.793 176.461 174.600 0.115 0.000 1.010 210 S CA 0.811 59.060 58.200 0.081 0.000 0.972 210 S CB -0.683 62.569 63.200 0.088 0.000 0.774 210 S HN 0.511 nan 8.310 nan 0.000 0.501 211 L N 1.159 122.476 121.223 0.157 0.000 2.592 211 L HA 0.305 4.645 4.340 0.000 0.000 0.227 211 L C 1.933 178.971 176.870 0.279 0.000 1.127 211 L CA 0.078 55.058 54.840 0.233 0.000 0.884 211 L CB -1.201 40.998 42.059 0.234 0.000 1.065 211 L HN 0.605 nan 8.230 nan 0.000 0.457 212 G N 2.257 111.146 108.800 0.148 0.000 2.634 212 G HA2 -0.454 3.506 3.960 0.000 0.000 0.309 212 G HA3 -0.454 3.506 3.960 0.000 0.000 0.309 212 G C 0.505 175.344 174.900 -0.101 0.000 1.265 212 G CA 0.643 45.765 45.100 0.037 0.000 0.998 212 G HN 0.562 nan 8.290 nan 0.000 0.551 213 D N 0.133 120.477 120.400 -0.092 0.000 2.336 213 D HA 0.247 4.887 4.640 0.000 0.000 0.229 213 D C 1.319 177.546 176.300 -0.123 0.000 1.061 213 D CA 0.788 54.653 54.000 -0.225 0.000 0.875 213 D CB -0.228 40.507 40.800 -0.108 0.000 0.904 213 D HN 0.721 nan 8.370 nan 0.000 0.525 214 F N -0.309 119.661 119.950 0.033 0.000 2.748 214 F HA -0.311 4.216 4.527 0.000 0.000 0.370 214 F C 1.968 177.825 175.800 0.095 0.000 0.620 214 F CA 0.442 58.469 58.000 0.046 0.000 1.233 214 F CB -2.561 36.457 39.000 0.030 0.000 1.708 214 F HN 0.246 nan 8.300 nan 0.000 0.298 215 S N -0.464 115.391 115.700 0.257 0.000 2.442 215 S HA -0.144 4.326 4.470 0.000 0.000 0.236 215 S C 1.323 176.116 174.600 0.322 0.000 1.007 215 S CA 1.518 59.863 58.200 0.242 0.000 0.965 215 S CB -0.335 62.952 63.200 0.145 0.000 0.773 215 S HN 0.648 nan 8.310 nan 0.000 0.504 216 E N 0.771 121.131 120.200 0.267 0.000 2.489 216 E HA 0.294 4.644 4.350 0.000 0.000 0.193 216 E C 1.251 177.935 176.600 0.140 0.000 1.057 216 E CA 0.172 56.733 56.400 0.268 0.000 0.866 216 E CB -0.206 29.596 29.700 0.171 0.000 0.916 216 E HN 0.703 nan 8.360 nan 0.000 0.500 217 G N 0.361 109.192 108.800 0.050 0.000 2.179 217 G HA2 -0.401 3.559 3.960 0.000 0.000 0.260 217 G HA3 -0.401 3.559 3.960 0.000 0.000 0.260 217 G C 0.981 175.774 174.900 -0.178 0.000 0.977 217 G CA 0.143 45.006 45.100 -0.394 0.000 0.641 217 G HN 0.261 nan 8.290 nan 0.000 0.533 218 V N -2.526 117.349 119.914 -0.065 0.000 0.550 218 V HA -0.411 3.709 4.120 0.000 0.000 0.092 218 V C 1.689 177.773 176.094 -0.017 0.000 2.065 218 V CA 3.078 65.316 62.300 -0.103 0.000 3.496 218 V CB -1.710 29.921 31.823 -0.319 0.000 0.788 218 V HN 0.858 nan 8.190 nan 0.000 0.820 219 F N 2.386 122.400 119.950 0.106 0.000 2.695 219 F HA 0.619 5.146 4.527 0.000 0.000 0.303 219 F C 1.439 177.344 175.800 0.175 0.000 1.091 219 F CA 0.731 58.733 58.000 0.004 0.000 1.300 219 F CB 0.341 39.127 39.000 -0.357 0.000 1.071 219 F HN 0.926 nan 8.300 nan 0.000 0.578 220 G N -0.010 108.910 108.800 0.199 0.000 2.627 220 G HA2 -0.200 3.760 3.960 0.000 0.000 0.214 220 G HA3 -0.200 3.760 3.960 0.000 0.000 0.214 220 G C -1.379 173.412 174.900 -0.182 0.000 1.331 220 G CA -0.967 44.147 45.100 0.022 0.000 0.891 220 G HN 0.117 nan 8.290 nan 0.000 0.539 221 Y N -0.209 120.085 120.300 -0.011 0.000 2.477 221 Y HA 0.774 5.324 4.550 0.000 0.000 0.347 221 Y C 0.630 176.184 175.900 -0.577 0.000 0.981 221 Y CA -0.017 57.903 58.100 -0.300 0.000 1.033 221 Y CB 2.284 40.427 38.460 -0.527 0.000 1.245 221 Y HN 1.641 nan 8.280 nan 0.000 0.455 222 A N 1.911 124.203 122.820 -0.880 0.000 2.597 222 A HA 0.587 4.907 4.320 0.000 0.000 0.292 222 A C -2.894 174.173 177.584 -0.862 0.000 1.057 222 A CA -1.453 50.040 52.037 -0.907 0.000 0.674 222 A CB 1.065 19.407 19.000 -1.096 0.000 1.278 222 A HN 0.439 nan 8.150 nan 0.000 0.416 223 P HA 0.202 nan 4.420 nan 0.000 0.246 223 P C -0.529 176.748 177.300 -0.037 0.000 1.686 223 P CA -0.123 62.871 63.100 -0.177 0.000 0.867 223 P CB -1.115 30.545 31.700 -0.067 0.000 1.733 224 W N 0.207 121.571 121.300 0.106 0.000 2.181 224 W HA 0.291 4.951 4.660 -0.000 0.000 0.335 224 W C 0.703 177.287 176.519 0.108 0.000 1.310 224 W CA -0.851 56.552 57.345 0.097 0.000 1.226 224 W CB -0.051 29.469 29.460 0.100 0.000 1.155 224 W HN -0.104 nan 8.180 nan 0.000 0.565 225 K N 1.484 122.102 120.400 0.363 0.000 2.373 225 K HA 0.241 4.561 4.320 0.000 0.000 0.200 225 K C 0.119 176.869 176.600 0.251 0.000 1.054 225 K CA -0.053 56.396 56.287 0.270 0.000 1.065 225 K CB 0.538 33.151 32.500 0.187 0.000 0.886 225 K HN 0.374 nan 8.250 nan 0.000 0.546 226 R N 0.853 121.502 120.500 0.249 0.000 2.621 226 R HA 0.466 4.806 4.340 0.000 0.000 0.284 226 R C -1.446 174.923 176.300 0.115 0.000 0.998 226 R CA -0.536 55.713 56.100 0.249 0.000 0.895 226 R CB 2.409 32.879 30.300 0.284 0.000 1.195 226 R HN -0.019 nan 8.270 nan 0.000 0.450 227 I N 2.409 123.032 120.570 0.087 0.000 2.509 227 I HA 0.495 4.665 4.170 0.000 0.000 0.293 227 I C -1.335 174.761 176.117 -0.035 0.000 1.020 227 I CA -1.004 60.218 61.300 -0.130 0.000 1.088 227 I CB 1.972 39.831 38.000 -0.234 0.000 1.267 227 I HN 0.392 nan 8.210 nan 0.000 0.430 228 V N 8.023 127.788 119.914 -0.249 0.000 2.531 228 V HA 0.519 4.639 4.120 0.000 0.000 0.301 228 V C -1.628 174.161 176.094 -0.509 0.000 1.034 228 V CA -0.225 61.946 62.300 -0.216 0.000 0.865 228 V CB 1.712 33.401 31.823 -0.224 0.000 0.995 228 V HN 0.655 nan 8.190 nan 0.000 0.424 229 Y N 6.172 126.279 120.300 -0.321 0.000 2.342 229 Y HA 0.714 5.264 4.550 0.000 0.000 0.334 229 Y C 0.102 175.677 175.900 -0.542 0.000 1.067 229 Y CA -0.603 57.170 58.100 -0.544 0.000 1.128 229 Y CB 1.839 39.977 38.460 -0.537 0.000 1.200 229 Y HN 0.481 nan 8.280 nan 0.000 0.464 230 L N 2.653 123.558 121.223 -0.529 0.000 2.386 230 L HA 0.920 5.260 4.340 0.000 0.000 0.271 230 L C -0.035 176.606 176.870 -0.382 0.000 0.993 230 L CA -0.788 53.797 54.840 -0.425 0.000 0.819 230 L CB 2.293 44.074 42.059 -0.464 0.000 1.294 230 L HN 0.804 nan 8.230 nan 0.000 0.414 231 G N 0.636 109.319 108.800 -0.196 0.000 2.742 231 G HA2 0.492 4.452 3.960 0.000 0.000 0.296 231 G HA3 0.492 4.452 3.960 0.000 0.000 0.296 231 G C -1.459 173.431 174.900 -0.017 0.000 1.436 231 G CA -0.364 44.685 45.100 -0.086 0.000 0.928 231 G HN 0.400 nan 8.290 nan 0.000 0.520 232 S N 0.053 115.766 115.700 0.021 0.000 2.584 232 S HA 0.676 5.146 4.470 0.000 0.000 0.273 232 S C 1.287 175.925 174.600 0.063 0.000 1.311 232 S CA 0.803 59.031 58.200 0.045 0.000 1.034 232 S CB 1.091 64.333 63.200 0.070 0.000 0.939 232 S HN 2.145 nan 8.310 nan 0.000 0.513 233 G N 2.738 111.572 108.800 0.057 0.000 2.622 233 G HA2 -0.311 3.649 3.960 0.000 0.000 0.307 233 G HA3 -0.311 3.649 3.960 0.000 0.000 0.307 233 G C 1.095 176.028 174.900 0.055 0.000 1.226 233 G CA 0.305 45.444 45.100 0.065 0.000 0.997 233 G HN 1.196 nan 8.290 nan 0.000 0.551 234 G N -0.242 108.595 108.800 0.060 0.000 2.471 234 G HA2 0.136 4.096 3.960 0.000 0.000 0.219 234 G HA3 0.136 4.096 3.960 0.000 0.000 0.219 234 G C 1.878 176.791 174.900 0.023 0.000 1.125 234 G CA 1.241 46.363 45.100 0.038 0.000 0.775 234 G HN 0.736 nan 8.290 nan 0.000 0.548 235 L N -0.064 121.190 121.223 0.051 0.000 2.265 235 L HA -0.109 4.231 4.340 0.000 0.000 0.215 235 L C 2.845 179.745 176.870 0.050 0.000 1.117 235 L CA 0.971 55.856 54.840 0.075 0.000 0.782 235 L CB -0.324 41.803 42.059 0.113 0.000 0.914 235 L HN 0.343 nan 8.230 nan 0.000 0.441 236 Q N 0.398 120.208 119.800 0.016 0.000 2.124 236 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 236 Q C 2.194 178.136 176.000 -0.096 0.000 0.977 236 Q CA 1.643 57.440 55.803 -0.009 0.000 0.850 236 Q CB -0.161 28.596 28.738 0.031 0.000 0.901 236 Q HN 0.532 nan 8.270 nan 0.000 0.429 237 G N 0.242 108.981 108.800 -0.102 0.000 2.422 237 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 237 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 237 G C 1.424 176.197 174.900 -0.211 0.000 1.146 237 G CA 0.868 45.854 45.100 -0.191 0.000 0.769 237 G HN 0.490 nan 8.290 nan 0.000 0.547 238 A N 1.133 123.901 122.820 -0.086 0.000 1.933 238 A HA 0.296 4.616 4.320 0.000 0.000 0.218 238 A C 2.813 180.411 177.584 0.023 0.000 1.175 238 A CA 2.144 54.168 52.037 -0.023 0.000 0.628 238 A CB -0.737 18.294 19.000 0.052 0.000 0.814 238 A HN 0.769 nan 8.150 nan 0.000 0.444 239 A N -0.317 122.506 122.820 0.004 0.000 1.902 239 A HA -0.176 4.144 4.320 0.000 0.000 0.217 239 A C 2.245 179.666 177.584 -0.271 0.000 1.181 239 A CA 1.758 53.697 52.037 -0.162 0.000 0.623 239 A CB -0.491 18.413 19.000 -0.161 0.000 0.818 239 A HN 0.553 nan 8.150 nan 0.000 0.443 240 R N -0.480 119.714 120.500 -0.510 0.000 2.073 240 R HA -0.201 4.139 4.340 0.000 0.000 0.234 240 R C 2.202 178.016 176.300 -0.809 0.000 1.134 240 R CA 1.862 57.337 56.100 -1.042 0.000 0.952 240 R CB -0.231 29.078 30.300 -1.652 0.000 0.850 240 R HN 0.522 nan 8.270 nan 0.000 0.433 241 E N 0.251 120.076 120.200 -0.624 0.000 2.085 241 E HA -0.132 4.218 4.350 0.000 0.000 0.194 241 E C 1.756 178.278 176.600 -0.130 0.000 0.994 241 E CA 2.170 58.474 56.400 -0.160 0.000 0.801 241 E CB -0.216 29.485 29.700 0.002 0.000 0.743 241 E HN 0.234 nan 8.360 nan 0.000 0.453 242 S N 0.098 115.642 115.700 -0.260 0.000 2.368 242 S HA -0.123 4.347 4.470 0.000 0.000 0.225 242 S C 2.004 176.459 174.600 -0.241 0.000 1.030 242 S CA 1.068 59.007 58.200 -0.435 0.000 0.999 242 S CB -0.518 62.025 63.200 -1.095 0.000 0.844 242 S HN 0.524 nan 8.310 nan 0.000 0.459 243 A N 1.404 124.163 122.820 -0.102 0.000 1.873 243 A HA -0.024 4.296 4.320 0.000 0.000 0.215 243 A C 2.110 179.762 177.584 0.114 0.000 1.186 243 A CA 1.290 53.432 52.037 0.174 0.000 0.616 243 A CB -0.763 18.364 19.000 0.212 0.000 0.823 243 A HN 0.403 nan 8.150 nan 0.000 0.442 244 L N -0.375 120.878 121.223 0.049 0.000 2.042 244 L HA -0.154 4.186 4.340 0.000 0.000 0.210 244 L C 2.158 179.101 176.870 0.122 0.000 1.076 244 L CA 2.014 56.919 54.840 0.108 0.000 0.749 244 L CB -0.525 41.645 42.059 0.185 0.000 0.893 244 L HN 0.158 nan 8.230 nan 0.000 0.432 245 K N -0.575 119.888 120.400 0.104 0.000 2.032 245 K HA -0.119 4.201 4.320 0.000 0.000 0.209 245 K C 2.162 178.848 176.600 0.142 0.000 1.048 245 K CA 1.639 57.994 56.287 0.114 0.000 0.927 245 K CB -1.036 31.518 32.500 0.091 0.000 0.712 245 K HN 0.287 nan 8.250 nan 0.000 0.441 246 V N 1.555 121.577 119.914 0.180 0.000 2.287 246 V HA -0.251 3.869 4.120 0.000 0.000 0.248 246 V C 2.469 178.647 176.094 0.140 0.000 1.053 246 V CA 1.537 63.950 62.300 0.189 0.000 1.027 246 V CB -0.437 31.558 31.823 0.288 0.000 0.646 246 V HN 0.153 nan 8.190 nan 0.000 0.447 247 L N -0.085 121.217 121.223 0.131 0.000 2.017 247 L HA -0.175 4.165 4.340 0.000 0.000 0.208 247 L C 2.448 179.393 176.870 0.124 0.000 1.073 247 L CA 2.006 56.908 54.840 0.103 0.000 0.745 247 L CB -0.665 41.444 42.059 0.084 0.000 0.894 247 L HN 0.370 nan 8.230 nan 0.000 0.432 248 E N -0.745 119.557 120.200 0.169 0.000 2.038 248 E HA -0.236 4.114 4.350 0.000 0.000 0.195 248 E C 2.213 178.923 176.600 0.183 0.000 1.000 248 E CA 1.620 58.170 56.400 0.250 0.000 0.803 248 E CB -0.268 29.660 29.700 0.379 0.000 0.750 248 E HN 0.468 nan 8.360 nan 0.000 0.448 249 L N 0.507 121.826 121.223 0.160 0.000 2.313 249 L HA -0.051 4.289 4.340 0.000 0.000 0.214 249 L C 2.376 179.293 176.870 0.079 0.000 1.119 249 L CA 1.161 56.074 54.840 0.120 0.000 0.809 249 L CB -0.246 41.877 42.059 0.107 0.000 0.933 249 L HN 0.255 nan 8.230 nan 0.000 0.449 250 T N -3.484 111.118 114.554 0.080 0.000 3.122 250 T HA 0.384 4.734 4.350 0.000 0.000 0.250 250 T C 1.074 175.809 174.700 0.058 0.000 1.067 250 T CA 0.266 62.410 62.100 0.073 0.000 0.966 250 T CB 0.293 69.217 68.868 0.093 0.000 1.002 250 T HN 0.275 nan 8.240 nan 0.000 0.542 251 A N 0.329 123.176 122.820 0.045 0.000 2.832 251 A HA 0.111 4.431 4.320 0.000 0.000 0.280 251 A C 1.824 179.430 177.584 0.036 0.000 1.464 251 A CA 1.040 53.089 52.037 0.020 0.000 0.804 251 A CB -2.309 16.691 19.000 -0.000 0.000 1.020 251 A HN 2.167 nan 8.150 nan 0.000 0.563 252 G N -1.891 106.941 108.800 0.053 0.000 2.184 252 G HA2 -0.358 3.602 3.960 0.000 0.000 0.264 252 G HA3 -0.358 3.602 3.960 0.000 0.000 0.264 252 G C 0.894 175.828 174.900 0.057 0.000 0.975 252 G CA 1.207 46.336 45.100 0.050 0.000 0.642 252 G HN 0.836 nan 8.290 nan 0.000 0.536 253 K N -0.872 119.569 120.400 0.069 0.000 2.097 253 K HA 0.062 4.382 4.320 0.000 0.000 0.206 253 K C 1.199 177.865 176.600 0.111 0.000 1.049 253 K CA 0.785 57.122 56.287 0.083 0.000 0.933 253 K CB -0.116 32.435 32.500 0.085 0.000 0.717 253 K HN 0.515 nan 8.250 nan 0.000 0.442 254 L N 1.228 122.526 121.223 0.125 0.000 2.257 254 L HA 0.294 4.634 4.340 0.000 0.000 0.290 254 L C -0.708 176.217 176.870 0.091 0.000 1.044 254 L CA -0.424 54.509 54.840 0.155 0.000 0.810 254 L CB 0.934 43.118 42.059 0.208 0.000 1.193 254 L HN 0.036 nan 8.230 nan 0.000 0.425 255 A N 4.663 127.529 122.820 0.077 0.000 2.450 255 A HA 0.699 5.019 4.320 0.000 0.000 0.255 255 A C -0.007 177.488 177.584 -0.148 0.000 1.096 255 A CA 0.254 52.257 52.037 -0.058 0.000 0.778 255 A CB -0.001 19.008 19.000 0.015 0.000 1.031 255 A HN 1.050 nan 8.150 nan 0.000 0.494 256 A N 1.951 124.550 122.820 -0.369 0.000 2.386 256 A HA 0.890 5.210 4.320 0.000 0.000 0.311 256 A C -0.907 176.369 177.584 -0.514 0.000 1.068 256 A CA -0.440 51.454 52.037 -0.237 0.000 0.743 256 A CB 0.806 19.823 19.000 0.028 0.000 1.258 256 A HN 0.763 nan 8.150 nan 0.000 0.429 257 F N -0.130 119.877 119.950 0.095 0.000 2.629 257 F HA 0.711 5.238 4.527 0.000 0.000 0.316 257 F C -0.487 175.362 175.800 0.083 0.000 1.081 257 F CA -0.494 57.529 58.000 0.039 0.000 0.954 257 F CB 2.020 41.005 39.000 -0.025 0.000 1.337 257 F HN 0.700 nan 8.300 nan 0.000 0.474 258 Y N -1.104 119.285 120.300 0.149 0.000 2.571 258 Y HA 0.848 5.398 4.550 0.000 0.000 0.341 258 Y C -1.622 174.273 175.900 -0.008 0.000 1.076 258 Y CA -1.007 57.091 58.100 -0.004 0.000 1.029 258 Y CB 2.069 40.486 38.460 -0.070 0.000 1.308 258 Y HN 0.599 nan 8.280 nan 0.000 0.461 259 D N -0.145 120.262 120.400 0.013 0.000 2.792 259 D HA 0.316 4.956 4.640 0.000 0.000 0.335 259 D C -1.409 174.883 176.300 -0.013 0.000 1.353 259 D CA -0.277 53.726 54.000 0.006 0.000 0.839 259 D CB 2.151 42.978 40.800 0.045 0.000 1.396 259 D HN 0.759 nan 8.370 nan 0.000 0.479 260 S N -0.149 115.565 115.700 0.024 0.000 2.616 260 S HA 0.547 5.017 4.470 0.000 0.000 0.277 260 S C -2.008 172.598 174.600 0.010 0.000 1.234 260 S CA -0.829 57.375 58.200 0.006 0.000 1.028 260 S CB 2.133 65.354 63.200 0.034 0.000 0.988 260 S HN 0.204 nan 8.310 nan 0.000 0.522 261 P HA -0.133 nan 4.420 nan 0.000 0.216 261 P C 1.763 179.133 177.300 0.116 0.000 1.153 261 P CA 2.069 65.181 63.100 0.021 0.000 0.858 261 P CB -0.354 31.351 31.700 0.009 0.000 0.789 262 T N -4.127 110.490 114.554 0.106 0.000 2.896 262 T HA 0.006 4.356 4.350 0.000 0.000 0.263 262 T C 2.175 177.001 174.700 0.210 0.000 1.050 262 T CA 1.272 63.456 62.100 0.141 0.000 1.140 262 T CB -1.621 67.300 68.868 0.087 0.000 0.877 262 T HN 0.077 nan 8.240 nan 0.000 0.457 263 G N 0.346 109.246 108.800 0.168 0.000 2.432 263 G HA2 -0.112 3.848 3.960 0.000 0.000 0.219 263 G HA3 -0.112 3.848 3.960 0.000 0.000 0.219 263 G C 1.218 176.261 174.900 0.237 0.000 1.135 263 G CA 0.403 45.612 45.100 0.183 0.000 0.767 263 G HN 0.429 nan 8.290 nan 0.000 0.550 264 F N 1.717 121.680 119.950 0.021 0.000 2.202 264 F HA -0.002 4.525 4.527 0.000 0.000 0.301 264 F C 2.714 178.487 175.800 -0.045 0.000 1.082 264 F CA 1.003 58.983 58.000 -0.034 0.000 1.313 264 F CB -0.051 38.908 39.000 -0.067 0.000 1.024 264 F HN 0.029 nan 8.300 nan 0.000 0.495 265 R N -1.171 119.328 120.500 -0.001 0.000 2.148 265 R HA -0.129 4.211 4.340 0.000 0.000 0.227 265 R C 0.484 176.596 176.300 -0.314 0.000 1.103 265 R CA 1.102 57.076 56.100 -0.211 0.000 0.983 265 R CB -0.655 29.504 30.300 -0.236 0.000 0.874 265 R HN 0.375 nan 8.270 nan 0.000 0.451 266 H N -0.798 118.218 119.070 -0.090 0.000 2.820 266 H HA 0.182 4.738 4.556 0.000 0.000 0.291 266 H C 0.981 176.247 175.328 -0.104 0.000 1.412 266 H CA 0.527 56.529 56.048 -0.076 0.000 1.176 266 H CB 0.307 30.046 29.762 -0.038 0.000 1.467 266 H HN 0.445 nan 8.280 nan 0.000 0.517 267 G N 0.221 108.949 108.800 -0.119 0.000 2.659 267 G HA2 -0.238 3.722 3.960 0.000 0.000 0.202 267 G HA3 -0.238 3.722 3.960 0.000 0.000 0.202 267 G C -1.031 173.725 174.900 -0.240 0.000 1.186 267 G CA -0.200 44.816 45.100 -0.141 0.000 0.783 267 G HN 0.331 nan 8.290 nan 0.000 0.521 268 P HA 0.030 nan 4.420 nan 0.000 0.219 268 P C 1.492 178.359 177.300 -0.722 0.000 1.146 268 P CA 1.475 64.366 63.100 -0.348 0.000 0.808 268 P CB -0.063 31.555 31.700 -0.137 0.000 0.779 269 K N 0.477 120.217 120.400 -1.100 0.000 2.360 269 K HA -0.109 4.211 4.320 0.000 0.000 0.201 269 K C 1.792 178.052 176.600 -0.566 0.000 1.046 269 K CA 1.462 56.990 56.287 -1.265 0.000 0.945 269 K CB -0.223 31.724 32.500 -0.921 0.000 0.750 269 K HN 0.198 nan 8.250 nan 0.000 0.464 270 S N 1.106 116.565 115.700 -0.402 0.000 2.440 270 S HA -0.176 4.294 4.470 0.000 0.000 0.238 270 S C 1.945 176.409 174.600 -0.227 0.000 1.010 270 S CA 1.178 59.227 58.200 -0.251 0.000 0.972 270 S CB -0.624 62.461 63.200 -0.191 0.000 0.774 270 S HN 0.445 nan 8.310 nan 0.000 0.501 271 L N 0.711 121.759 121.223 -0.293 0.000 2.275 271 L HA 0.266 4.606 4.340 0.000 0.000 0.215 271 L C 0.612 177.369 176.870 -0.189 0.000 1.119 271 L CA 0.418 55.082 54.840 -0.294 0.000 0.790 271 L CB -1.055 40.669 42.059 -0.559 0.000 0.919 271 L HN 0.095 nan 8.230 nan 0.000 0.443 272 V N 3.424 123.254 119.914 -0.139 0.000 2.450 272 V HA 0.194 4.314 4.120 0.000 0.000 0.281 272 V C -0.106 175.960 176.094 -0.048 0.000 1.019 272 V CA 0.077 62.346 62.300 -0.053 0.000 1.062 272 V CB -0.356 31.463 31.823 -0.006 0.000 0.979 272 V HN 0.675 nan 8.190 nan 0.000 0.477 273 D N 2.876 123.265 120.400 -0.017 0.000 2.585 273 D HA 0.281 4.921 4.640 0.000 0.000 0.254 273 D C 0.417 176.732 176.300 0.024 0.000 1.067 273 D CA -0.705 53.295 54.000 -0.000 0.000 1.090 273 D CB 0.782 41.586 40.800 0.007 0.000 1.408 273 D HN 0.394 nan 8.370 nan 0.000 0.554 274 D N -1.438 118.979 120.400 0.029 0.000 2.378 274 D HA -0.090 4.550 4.640 0.000 0.000 0.227 274 D C 0.113 176.456 176.300 0.072 0.000 1.012 274 D CA 0.484 54.508 54.000 0.041 0.000 0.905 274 D CB -0.291 40.526 40.800 0.029 0.000 0.895 274 D HN 0.602 nan 8.370 nan 0.000 0.532 275 E N -0.622 119.632 120.200 0.090 0.000 2.569 275 E HA 0.138 4.488 4.350 0.000 0.000 0.205 275 E C -0.449 176.267 176.600 0.193 0.000 1.006 275 E CA -0.175 56.313 56.400 0.146 0.000 0.985 275 E CB 0.736 30.516 29.700 0.133 0.000 1.060 275 E HN 0.051 nan 8.360 nan 0.000 0.460 276 T N 1.502 116.134 114.554 0.131 0.000 2.794 276 T HA 0.366 4.716 4.350 0.000 0.000 0.280 276 T C -0.751 173.964 174.700 0.025 0.000 0.987 276 T CA -0.610 61.538 62.100 0.081 0.000 0.993 276 T CB 1.408 70.291 68.868 0.025 0.000 0.939 276 T HN -0.001 nan 8.240 nan 0.000 0.449 277 L N 4.926 126.082 121.223 -0.112 0.000 2.282 277 L HA 0.715 5.055 4.340 0.000 0.000 0.288 277 L C -1.040 175.578 176.870 -0.420 0.000 1.033 277 L CA -0.403 54.238 54.840 -0.332 0.000 0.807 277 L CB 1.031 42.608 42.059 -0.803 0.000 1.209 277 L HN 0.423 nan 8.230 nan 0.000 0.423 278 V N 5.835 125.501 119.914 -0.412 0.000 2.448 278 V HA 0.561 4.682 4.120 0.000 0.000 0.295 278 V C -0.473 175.267 176.094 -0.589 0.000 1.025 278 V CA -0.671 61.349 62.300 -0.467 0.000 0.859 278 V CB 1.772 33.404 31.823 -0.318 0.000 0.988 278 V HN 0.553 nan 8.190 nan 0.000 0.431 279 V N 5.424 124.892 119.914 -0.744 0.000 2.448 279 V HA 0.477 4.598 4.120 0.000 0.000 0.295 279 V C -0.262 175.465 176.094 -0.612 0.000 1.025 279 V CA -0.630 61.227 62.300 -0.737 0.000 0.859 279 V CB 1.992 33.241 31.823 -0.957 0.000 0.988 279 V HN 0.608 nan 8.190 nan 0.000 0.431 280 V N 5.265 124.923 119.914 -0.426 0.000 2.347 280 V HA 0.438 4.558 4.120 0.000 0.000 0.280 280 V C -0.517 175.457 176.094 -0.200 0.000 1.021 280 V CA -0.481 61.612 62.300 -0.345 0.000 0.847 280 V CB 1.220 32.907 31.823 -0.226 0.000 0.990 280 V HN 0.627 nan 8.190 nan 0.000 0.444 281 F N 4.435 124.112 119.950 -0.455 0.000 2.405 281 F HA 0.342 4.869 4.527 0.000 0.000 0.358 281 F C 0.433 175.929 175.800 -0.506 0.000 1.151 281 F CA -0.930 56.504 58.000 -0.942 0.000 1.161 281 F CB 0.720 38.897 39.000 -1.371 0.000 1.245 281 F HN 0.165 nan 8.300 nan 0.000 0.545 282 V N 2.973 122.893 119.914 0.010 0.000 2.488 282 V HA 0.127 4.247 4.120 0.000 0.000 0.277 282 V C 0.700 176.940 176.094 0.242 0.000 1.046 282 V CA -0.518 61.852 62.300 0.117 0.000 0.986 282 V CB 1.280 33.172 31.823 0.116 0.000 0.989 282 V HN 0.781 nan 8.190 nan 0.000 0.475 283 S N 3.506 119.319 115.700 0.188 0.000 2.573 283 S HA 0.042 4.512 4.470 0.000 0.000 0.277 283 S C 1.356 176.094 174.600 0.229 0.000 1.346 283 S CA 0.094 58.434 58.200 0.234 0.000 1.034 283 S CB 0.812 64.146 63.200 0.222 0.000 0.879 283 S HN 1.076 nan 8.310 nan 0.000 0.528 284 S N 2.211 118.056 115.700 0.240 0.000 2.575 284 S HA 0.083 4.553 4.470 0.000 0.000 0.215 284 S C 0.310 175.140 174.600 0.383 0.000 0.966 284 S CA -0.094 58.251 58.200 0.243 0.000 0.911 284 S CB -0.319 62.944 63.200 0.106 0.000 0.780 284 S HN 0.852 nan 8.310 nan 0.000 0.514 285 H N 3.108 122.322 119.070 0.241 0.000 2.705 285 H HA 0.423 4.979 4.556 0.000 0.000 0.291 285 H C -2.195 173.259 175.328 0.210 0.000 1.085 285 H CA -2.102 54.094 56.048 0.246 0.000 1.357 285 H CB 1.100 31.008 29.762 0.243 0.000 1.419 285 H HN -0.041 nan 8.280 nan 0.000 0.462 286 P HA -0.225 nan 4.420 nan 0.000 0.216 286 P C 0.994 178.223 177.300 -0.119 0.000 1.150 286 P CA 1.259 64.323 63.100 -0.061 0.000 0.843 286 P CB -0.071 31.608 31.700 -0.036 0.000 0.787 287 Y N 0.384 120.438 120.300 -0.410 0.000 2.114 287 Y HA -0.233 4.317 4.550 0.000 0.000 0.284 287 Y C 2.141 178.079 175.900 0.064 0.000 1.143 287 Y CA 2.274 60.265 58.100 -0.182 0.000 1.135 287 Y CB -1.179 37.174 38.460 -0.179 0.000 0.980 287 Y HN -0.107 nan 8.280 nan 0.000 0.499 288 T N 0.801 115.420 114.554 0.109 0.000 2.746 288 T HA -0.204 4.146 4.350 0.000 0.000 0.267 288 T C 1.920 176.706 174.700 0.143 0.000 1.039 288 T CA 1.617 63.851 62.100 0.222 0.000 1.142 288 T CB -0.384 68.707 68.868 0.373 0.000 0.866 288 T HN 0.332 nan 8.240 nan 0.000 0.444 289 R N 1.023 121.575 120.500 0.087 0.000 2.139 289 R HA -0.159 4.181 4.340 0.000 0.000 0.243 289 R C 2.414 178.705 176.300 -0.016 0.000 1.145 289 R CA 1.473 57.606 56.100 0.056 0.000 0.976 289 R CB -0.201 30.134 30.300 0.058 0.000 0.866 289 R HN 0.518 nan 8.270 nan 0.000 0.449 290 Q N -0.920 118.814 119.800 -0.110 0.000 2.096 290 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 290 Q C 1.775 177.617 176.000 -0.264 0.000 0.982 290 Q CA 2.113 57.773 55.803 -0.239 0.000 0.850 290 Q CB -0.227 28.254 28.738 -0.428 0.000 0.901 290 Q HN 0.496 nan 8.270 nan 0.000 0.422 291 Y N 1.027 121.238 120.300 -0.148 0.000 2.200 291 Y HA -0.189 4.361 4.550 0.000 0.000 0.290 291 Y C 2.020 177.884 175.900 -0.059 0.000 1.137 291 Y CA 1.043 59.083 58.100 -0.100 0.000 1.163 291 Y CB -0.096 38.305 38.460 -0.097 0.000 0.988 291 Y HN 0.123 nan 8.280 nan 0.000 0.518 292 D N 0.139 120.594 120.400 0.093 0.000 2.097 292 D HA -0.163 4.477 4.640 0.000 0.000 0.195 292 D C 2.189 178.484 176.300 -0.008 0.000 0.989 292 D CA 1.286 55.306 54.000 0.033 0.000 0.827 292 D CB -0.496 40.323 40.800 0.032 0.000 0.966 292 D HN 0.308 nan 8.370 nan 0.000 0.456 293 L N 0.759 121.966 121.223 -0.026 0.000 2.109 293 L HA -0.128 4.212 4.340 0.000 0.000 0.207 293 L C 1.949 178.785 176.870 -0.056 0.000 1.086 293 L CA 0.867 55.678 54.840 -0.047 0.000 0.760 293 L CB -0.288 41.737 42.059 -0.056 0.000 0.910 293 L HN -0.100 nan 8.230 nan 0.000 0.437 294 D N 0.298 120.656 120.400 -0.070 0.000 2.123 294 D HA -0.202 4.438 4.640 0.000 0.000 0.196 294 D C 2.105 178.385 176.300 -0.034 0.000 0.992 294 D CA 1.185 55.145 54.000 -0.067 0.000 0.833 294 D CB -0.111 40.633 40.800 -0.093 0.000 0.954 294 D HN 0.175 nan 8.370 nan 0.000 0.455 295 L N 0.353 121.570 121.223 -0.010 0.000 2.056 295 L HA -0.094 4.246 4.340 0.000 0.000 0.207 295 L C 2.151 179.010 176.870 -0.018 0.000 1.078 295 L CA 1.038 55.880 54.840 0.004 0.000 0.749 295 L CB -0.404 41.673 42.059 0.030 0.000 0.901 295 L HN -0.022 nan 8.230 nan 0.000 0.433 296 L N 0.113 121.312 121.223 -0.038 0.000 2.012 296 L HA -0.182 4.158 4.340 0.000 0.000 0.210 296 L C 2.565 179.406 176.870 -0.048 0.000 1.073 296 L CA 2.177 56.984 54.840 -0.055 0.000 0.748 296 L CB -1.099 40.923 42.059 -0.062 0.000 0.891 296 L HN 0.308 nan 8.230 nan 0.000 0.431 297 A N -0.840 121.953 122.820 -0.046 0.000 1.892 297 A HA -0.325 3.995 4.320 0.000 0.000 0.218 297 A C 2.331 179.893 177.584 -0.037 0.000 1.188 297 A CA 2.084 54.094 52.037 -0.044 0.000 0.631 297 A CB -0.861 18.111 19.000 -0.047 0.000 0.822 297 A HN 0.657 nan 8.150 nan 0.000 0.447 298 E N -0.241 119.940 120.200 -0.032 0.000 2.031 298 E HA -0.175 4.175 4.350 0.000 0.000 0.193 298 E C 1.979 178.565 176.600 -0.024 0.000 0.994 298 E CA 1.259 57.643 56.400 -0.028 0.000 0.800 298 E CB -0.235 29.452 29.700 -0.022 0.000 0.752 298 E HN 0.625 nan 8.360 nan 0.000 0.447 299 L N 0.307 121.519 121.223 -0.017 0.000 2.083 299 L HA -0.171 4.169 4.340 0.000 0.000 0.209 299 L C 2.800 179.652 176.870 -0.029 0.000 1.083 299 L CA 1.104 55.935 54.840 -0.016 0.000 0.752 299 L CB -0.414 41.633 42.059 -0.021 0.000 0.899 299 L HN 0.145 nan 8.230 nan 0.000 0.433 300 R N -0.335 120.144 120.500 -0.035 0.000 2.092 300 R HA -0.142 4.198 4.340 0.000 0.000 0.231 300 R C 2.361 178.645 176.300 -0.027 0.000 1.119 300 R CA 0.993 57.073 56.100 -0.033 0.000 0.970 300 R CB -0.275 30.003 30.300 -0.037 0.000 0.864 300 R HN 0.314 nan 8.270 nan 0.000 0.440 301 R N 0.784 121.267 120.500 -0.028 0.000 2.115 301 R HA -0.104 4.236 4.340 0.000 0.000 0.226 301 R C 1.242 177.527 176.300 -0.026 0.000 1.100 301 R CA 1.371 57.455 56.100 -0.027 0.000 0.980 301 R CB 0.056 30.339 30.300 -0.029 0.000 0.875 301 R HN 0.092 nan 8.270 nan 0.000 0.445 302 D N 0.727 121.110 120.400 -0.027 0.000 2.178 302 D HA -0.131 4.509 4.640 0.000 0.000 0.201 302 D C 0.279 176.564 176.300 -0.025 0.000 0.980 302 D CA 0.850 54.832 54.000 -0.030 0.000 0.842 302 D CB -0.141 40.639 40.800 -0.032 0.000 0.948 302 D HN 0.192 nan 8.370 nan 0.000 0.472 303 N N -0.003 118.685 118.700 -0.020 0.000 2.725 303 N HA -0.209 4.531 4.740 0.000 0.000 0.249 303 N C 0.637 176.140 175.510 -0.013 0.000 1.103 303 N CA 0.618 53.660 53.050 -0.015 0.000 0.707 303 N CB -1.252 37.227 38.487 -0.013 0.000 1.043 303 N HN 0.486 nan 8.380 nan 0.000 0.553 304 Q N -0.628 119.163 119.800 -0.016 0.000 2.226 304 Q HA 0.302 4.642 4.340 0.000 0.000 0.199 304 Q C 1.230 177.228 176.000 -0.004 0.000 0.945 304 Q CA 1.046 56.840 55.803 -0.015 0.000 0.861 304 Q CB 0.272 28.993 28.738 -0.028 0.000 0.953 304 Q HN 0.474 nan 8.270 nan 0.000 0.490 308 V N 6.050 125.898 119.914 -0.110 0.000 2.407 308 V HA 0.511 4.631 4.120 0.000 0.000 0.291 308 V C -0.137 175.846 176.094 -0.185 0.000 1.018 308 V CA -0.536 61.663 62.300 -0.167 0.000 0.842 308 V CB 1.564 33.318 31.823 -0.115 0.000 0.996 308 V HN 0.543 nan 8.190 nan 0.000 0.426 309 I N 4.135 124.527 120.570 -0.296 0.000 2.378 309 I HA 0.718 4.888 4.170 0.000 0.000 0.291 309 I C 0.391 176.361 176.117 -0.244 0.000 0.992 309 I CA -0.561 60.565 61.300 -0.291 0.000 1.154 309 I CB 1.877 39.570 38.000 -0.512 0.000 1.315 309 I HN 0.639 nan 8.210 nan 0.000 0.448 310 A N 7.978 130.728 122.820 -0.116 0.000 2.276 310 A HA 0.788 5.109 4.320 0.000 0.000 0.316 310 A C -0.493 177.091 177.584 -0.001 0.000 1.229 310 A CA -0.412 51.588 52.037 -0.062 0.000 0.851 310 A CB 0.404 19.386 19.000 -0.029 0.000 1.165 310 A HN 0.695 nan 8.150 nan 0.000 0.513 311 I N 2.104 122.702 120.570 0.047 0.000 2.389 311 I HA 0.626 4.796 4.170 0.000 0.000 0.288 311 I C 0.278 176.555 176.117 0.267 0.000 0.999 311 I CA -0.128 61.253 61.300 0.135 0.000 1.129 311 I CB 1.759 39.890 38.000 0.217 0.000 1.288 311 I HN 0.737 nan 8.210 nan 0.000 0.444 312 A N 4.005 126.936 122.820 0.185 0.000 2.594 312 A HA 0.786 5.106 4.320 0.000 0.000 0.295 312 A C 0.252 177.881 177.584 0.075 0.000 1.071 312 A CA -0.130 52.003 52.037 0.160 0.000 0.685 312 A CB 1.512 20.572 19.000 0.099 0.000 1.285 312 A HN 0.775 nan 8.150 nan 0.000 0.405 313 A N 0.281 123.123 122.820 0.037 0.000 1.929 313 A HA 0.184 4.504 4.320 0.000 0.000 0.216 313 A C 0.866 178.449 177.584 -0.000 0.000 1.176 313 A CA 1.742 53.760 52.037 -0.032 0.000 0.628 313 A CB -0.193 18.765 19.000 -0.070 0.000 0.816 313 A HN 0.832 nan 8.150 nan 0.000 0.444 314 E N 0.337 120.553 120.200 0.027 0.000 2.171 314 E HA 0.449 4.799 4.350 0.000 0.000 0.271 314 E C -0.849 175.759 176.600 0.014 0.000 0.916 314 E CA -0.451 55.963 56.400 0.023 0.000 0.774 314 E CB 1.163 30.883 29.700 0.033 0.000 1.128 314 E HN 0.169 nan 8.360 nan 0.000 0.403 315 S N 2.701 118.403 115.700 0.004 0.000 2.565 315 S HA 0.426 4.896 4.470 0.000 0.000 0.274 315 S C -0.547 174.029 174.600 -0.041 0.000 1.309 315 S CA -0.102 58.082 58.200 -0.027 0.000 1.043 315 S CB 0.661 63.850 63.200 -0.018 0.000 0.939 315 S HN 0.588 nan 8.310 nan 0.000 0.504 316 S N 2.839 118.495 115.700 -0.074 0.000 2.638 316 S HA 0.446 4.916 4.470 0.000 0.000 0.274 316 S C -0.006 174.537 174.600 -0.095 0.000 1.157 316 S CA -0.785 57.376 58.200 -0.065 0.000 0.826 316 S CB 0.899 64.068 63.200 -0.051 0.000 1.139 316 S HN 0.539 nan 8.310 nan 0.000 0.474 317 D N 0.560 120.915 120.400 -0.076 0.000 2.123 317 D HA -0.070 4.570 4.640 0.000 0.000 0.196 317 D C 1.662 177.906 176.300 -0.094 0.000 0.992 317 D CA 1.281 55.234 54.000 -0.079 0.000 0.833 317 D CB -0.315 40.452 40.800 -0.056 0.000 0.954 317 D HN 0.460 nan 8.370 nan 0.000 0.455 318 I N 0.267 120.787 120.570 -0.084 0.000 2.353 318 I HA -0.177 3.993 4.170 0.000 0.000 0.248 318 I C 2.112 178.163 176.117 -0.110 0.000 1.119 318 I CA 0.785 62.035 61.300 -0.083 0.000 1.417 318 I CB -0.132 37.828 38.000 -0.068 0.000 1.078 318 I HN -0.190 nan 8.210 nan 0.000 0.421 319 V N 1.172 121.009 119.914 -0.128 0.000 2.261 319 V HA -0.283 3.837 4.120 0.000 0.000 0.246 319 V C 2.622 178.489 176.094 -0.378 0.000 1.047 319 V CA 1.976 64.174 62.300 -0.170 0.000 1.015 319 V CB -1.413 30.332 31.823 -0.129 0.000 0.642 319 V HN 0.553 nan 8.190 nan 0.000 0.446 320 A N -0.515 122.023 122.820 -0.470 0.000 2.168 320 A HA 0.138 4.458 4.320 0.000 0.000 0.215 320 A C 2.281 179.668 177.584 -0.329 0.000 1.152 320 A CA 1.367 52.953 52.037 -0.750 0.000 0.716 320 A CB -0.496 18.256 19.000 -0.412 0.000 0.794 320 A HN 0.556 nan 8.150 nan 0.000 0.465 321 A N -0.697 122.019 122.820 -0.174 0.000 2.015 321 A HA 0.396 4.716 4.320 0.000 0.000 0.219 321 A C 1.398 178.975 177.584 -0.011 0.000 1.163 321 A CA 1.548 53.544 52.037 -0.068 0.000 0.646 321 A CB -0.455 18.510 19.000 -0.059 0.000 0.806 321 A HN 0.865 nan 8.150 nan 0.000 0.448 322 G N -2.257 106.550 108.800 0.012 0.000 2.975 322 G HA2 0.518 4.478 3.960 0.000 0.000 0.291 322 G HA3 0.518 4.478 3.960 0.000 0.000 0.291 322 G C -3.256 171.742 174.900 0.164 0.000 1.334 322 G CA -1.434 43.704 45.100 0.063 0.000 0.843 322 G HN -0.082 nan 8.290 nan 0.000 0.548 323 P HA 0.136 nan 4.420 nan 0.000 0.260 323 P C -0.742 176.621 177.300 0.105 0.000 1.172 323 P CA 0.785 63.922 63.100 0.061 0.000 0.760 323 P CB 0.107 31.799 31.700 -0.013 0.000 0.773 324 H N 1.877 120.917 119.070 -0.049 0.000 3.042 324 H HA 0.554 5.110 4.556 0.000 0.000 0.346 324 H C -1.568 173.736 175.328 -0.041 0.000 1.294 324 H CA -1.020 54.994 56.048 -0.056 0.000 1.141 324 H CB 0.756 30.494 29.762 -0.040 0.000 1.872 324 H HN 0.170 nan 8.280 nan 0.000 0.541 325 I N 2.599 123.160 120.570 -0.014 0.000 2.466 325 I HA 0.216 4.386 4.170 0.000 0.000 0.289 325 I C -0.544 175.587 176.117 0.023 0.000 1.026 325 I CA -0.919 60.337 61.300 -0.074 0.000 1.078 325 I CB 1.951 39.821 38.000 -0.218 0.000 1.249 325 I HN 0.340 nan 8.210 nan 0.000 0.429 326 I N 6.634 127.240 120.570 0.059 0.000 2.331 326 I HA 0.321 4.491 4.170 0.000 0.000 0.292 326 I C 0.352 176.497 176.117 0.047 0.000 0.998 326 I CA -0.581 60.764 61.300 0.074 0.000 1.267 326 I CB 1.202 39.259 38.000 0.096 0.000 1.386 326 I HN 0.403 nan 8.210 nan 0.000 0.476 327 L N 7.634 128.871 121.223 0.023 0.000 2.506 327 L HA 0.100 4.440 4.340 0.000 0.000 0.281 327 L C -1.837 175.019 176.870 -0.022 0.000 1.228 327 L CA -1.302 53.541 54.840 0.006 0.000 0.850 327 L CB -0.323 41.672 42.059 -0.106 0.000 1.110 327 L HN 0.323 nan 8.230 nan 0.000 0.496 328 P HA 0.043 nan 4.420 nan 0.000 0.267 328 P C -2.438 174.812 177.300 -0.083 0.000 1.201 328 P CA -0.724 62.357 63.100 -0.030 0.000 0.775 328 P CB -0.177 31.512 31.700 -0.020 0.000 0.854 329 P HA 0.108 nan 4.420 nan 0.000 0.268 329 P C -0.393 176.853 177.300 -0.089 0.000 1.204 329 P CA 0.377 63.438 63.100 -0.064 0.000 0.768 329 P CB 0.428 32.113 31.700 -0.025 0.000 0.842 330 S N 1.645 117.271 115.700 -0.125 0.000 2.672 330 S HA 0.604 5.074 4.470 0.000 0.000 0.271 330 S C -0.423 174.155 174.600 -0.037 0.000 1.171 330 S CA -1.201 56.936 58.200 -0.105 0.000 0.817 330 S CB 1.108 64.140 63.200 -0.280 0.000 1.150 330 S HN 0.526 nan 8.310 nan 0.000 0.478 331 R N 0.163 120.709 120.500 0.078 0.000 2.827 331 R HA 0.294 4.634 4.340 0.000 0.000 0.269 331 R C -0.023 176.390 176.300 0.189 0.000 1.048 331 R CA -0.301 55.891 56.100 0.153 0.000 1.173 331 R CB -0.344 30.078 30.300 0.203 0.000 1.070 331 R HN 0.827 nan 8.270 nan 0.000 0.498 332 H N 0.460 119.614 119.070 0.140 0.000 3.070 332 H HA 0.047 4.603 4.556 0.000 0.000 0.313 332 H C -1.115 174.427 175.328 0.356 0.000 0.997 332 H CA 0.437 56.584 56.048 0.164 0.000 1.438 332 H CB 0.125 29.963 29.762 0.127 0.000 1.455 332 H HN 0.327 nan 8.280 nan 0.000 0.575 333 F N 5.272 124.864 119.950 -0.598 0.000 2.450 333 F HA 0.248 4.775 4.527 0.000 0.000 0.332 333 F C 0.492 175.942 175.800 -0.584 0.000 1.093 333 F CA -1.516 56.214 58.000 -0.449 0.000 1.003 333 F CB 0.717 39.529 39.000 -0.314 0.000 1.151 333 F HN 0.524 nan 8.300 nan 0.000 0.474 334 I N -0.780 119.694 120.570 -0.161 0.000 3.021 334 I HA 0.331 4.501 4.170 0.000 0.000 0.303 334 I C 0.760 176.811 176.117 -0.109 0.000 1.044 334 I CA -0.564 60.675 61.300 -0.102 0.000 1.266 334 I CB 0.648 38.585 38.000 -0.105 0.000 1.447 334 I HN 0.370 nan 8.210 nan 0.000 0.593 335 D N 1.452 121.811 120.400 -0.067 0.000 2.144 335 D HA -0.133 4.507 4.640 0.000 0.000 0.199 335 D C 2.202 178.444 176.300 -0.096 0.000 0.984 335 D CA 1.716 55.709 54.000 -0.011 0.000 0.834 335 D CB -0.112 40.728 40.800 0.067 0.000 0.955 335 D HN 0.627 nan 8.370 nan 0.000 0.465 336 V N -0.943 118.800 119.914 -0.284 0.000 2.626 336 V HA -0.160 3.960 4.120 0.000 0.000 0.252 336 V C 1.846 177.870 176.094 -0.116 0.000 1.067 336 V CA 1.383 63.505 62.300 -0.297 0.000 1.081 336 V CB -0.655 30.826 31.823 -0.569 0.000 0.686 336 V HN 0.055 nan 8.190 nan 0.000 0.468 337 E N 0.203 120.312 120.200 -0.151 0.000 2.046 337 E HA -0.166 4.184 4.350 0.000 0.000 0.190 337 E C 2.407 179.064 176.600 0.095 0.000 0.982 337 E CA 1.257 57.609 56.400 -0.080 0.000 0.800 337 E CB -0.255 29.148 29.700 -0.496 0.000 0.756 337 E HN 0.664 nan 8.360 nan 0.000 0.449 338 Q N 0.338 120.172 119.800 0.057 0.000 2.181 338 Q HA -0.191 4.149 4.340 0.000 0.000 0.205 338 Q C 2.268 178.131 176.000 -0.228 0.000 0.980 338 Q CA 1.139 56.879 55.803 -0.106 0.000 0.862 338 Q CB -0.215 28.437 28.738 -0.144 0.000 0.905 338 Q HN 0.234 nan 8.270 nan 0.000 0.429 339 A N 0.546 123.329 122.820 -0.062 0.000 1.948 339 A HA -0.209 4.111 4.320 0.000 0.000 0.220 339 A C 1.737 179.174 177.584 -0.246 0.000 1.177 339 A CA 1.406 53.373 52.037 -0.116 0.000 0.636 339 A CB -0.861 17.977 19.000 -0.270 0.000 0.815 339 A HN 0.328 nan 8.150 nan 0.000 0.449 340 F N -0.131 119.717 119.950 -0.170 0.000 2.134 340 F HA -0.241 4.286 4.527 0.000 0.000 0.299 340 F C 2.745 178.503 175.800 -0.069 0.000 1.097 340 F CA 1.362 59.269 58.000 -0.156 0.000 1.264 340 F CB -0.978 37.812 39.000 -0.350 0.000 1.001 340 F HN 0.267 nan 8.300 nan 0.000 0.479 341 C N -0.323 118.987 119.300 0.016 0.000 2.432 341 C HA -0.185 4.275 4.460 0.000 0.000 0.277 341 C C 2.650 177.576 174.990 -0.107 0.000 1.249 341 C CA 0.326 59.284 59.018 -0.100 0.000 1.725 341 C CB -1.452 26.132 27.740 -0.260 0.000 2.028 341 C HN 0.339 nan 8.230 nan 0.000 0.477 342 F N 1.314 121.190 119.950 -0.123 0.000 2.126 342 F HA 0.004 4.531 4.527 0.000 0.000 0.299 342 F C 1.565 177.214 175.800 -0.252 0.000 1.096 342 F CA 0.608 58.376 58.000 -0.387 0.000 1.255 342 F CB -1.361 36.894 39.000 -1.240 0.000 0.997 342 F HN 0.132 nan 8.300 nan 0.000 0.479 346 A N 0.696 123.681 122.820 0.274 0.000 1.898 346 A HA -0.187 4.133 4.320 0.000 0.000 0.216 346 A C 1.803 179.487 177.584 0.167 0.000 1.181 346 A CA 2.164 54.372 52.037 0.284 0.000 0.620 346 A CB -0.531 18.538 19.000 0.115 0.000 0.819 346 A HN 0.598 nan 8.150 nan 0.000 0.442 347 Q N -0.543 119.291 119.800 0.056 0.000 2.046 347 Q HA -0.140 4.200 4.340 0.000 0.000 0.200 347 Q C 2.379 178.350 176.000 -0.049 0.000 0.975 347 Q CA 2.181 57.992 55.803 0.013 0.000 0.836 347 Q CB -0.480 28.254 28.738 -0.007 0.000 0.896 347 Q HN 0.881 nan 8.270 nan 0.000 0.428 348 T N -1.082 113.372 114.554 -0.166 0.000 2.821 348 T HA -0.157 4.193 4.350 0.000 0.000 0.267 348 T C 1.607 176.182 174.700 -0.209 0.000 1.046 348 T CA 0.874 62.762 62.100 -0.353 0.000 1.139 348 T CB -0.512 67.902 68.868 -0.756 0.000 0.871 348 T HN 0.244 nan 8.240 nan 0.000 0.454 349 F N 3.094 122.874 119.950 -0.283 0.000 2.069 349 F HA 0.072 4.599 4.527 0.000 0.000 0.298 349 F C 2.653 178.424 175.800 -0.049 0.000 1.113 349 F CA 1.092 58.938 58.000 -0.255 0.000 1.214 349 F CB -1.033 37.732 39.000 -0.393 0.000 0.978 349 F HN 0.266 nan 8.300 nan 0.000 0.474 350 A N 0.714 123.476 122.820 -0.097 0.000 1.902 350 A HA -0.042 4.278 4.320 0.000 0.000 0.217 350 A C 1.359 178.888 177.584 -0.091 0.000 1.181 350 A CA 1.050 53.020 52.037 -0.112 0.000 0.623 350 A CB -1.249 17.795 19.000 0.074 0.000 0.818 350 A HN 0.434 nan 8.150 nan 0.000 0.443 354 S N 1.040 116.773 115.700 0.055 0.000 2.359 354 S HA -0.017 4.453 4.470 0.000 0.000 0.224 354 S C 1.951 176.603 174.600 0.086 0.000 1.035 354 S CA 1.381 59.623 58.200 0.071 0.000 1.018 354 S CB -0.174 63.061 63.200 0.060 0.000 0.876 354 S HN 0.303 nan 8.310 nan 0.000 0.448 355 L N 0.236 121.521 121.223 0.104 0.000 2.056 355 L HA 0.004 4.344 4.340 0.000 0.000 0.207 355 L C 1.792 178.720 176.870 0.097 0.000 1.078 355 L CA 1.052 55.949 54.840 0.094 0.000 0.749 355 L CB -0.771 41.353 42.059 0.108 0.000 0.901 355 L HN 0.445 nan 8.230 nan 0.000 0.433 359 N N 1.282 119.989 118.700 0.013 0.000 2.434 359 N HA 0.530 5.270 4.740 0.000 0.000 0.266 359 N C 0.263 175.785 175.510 0.020 0.000 1.223 359 N CA 0.328 53.388 53.050 0.015 0.000 0.972 359 N CB 1.279 39.781 38.487 0.025 0.000 1.207 359 N HN 0.099 nan 8.380 nan 0.000 0.525 360 T N -0.323 114.241 114.554 0.017 0.000 2.929 360 T HA 0.379 4.729 4.350 0.000 0.000 0.331 360 T C -2.058 172.668 174.700 0.042 0.000 1.120 360 T CA -1.609 60.507 62.100 0.026 0.000 0.973 360 T CB 1.317 70.196 68.868 0.018 0.000 1.036 360 T HN 0.313 nan 8.240 nan 0.000 0.502 361 P HA -0.059 nan 4.420 nan 0.000 0.218 361 P C 0.969 178.346 177.300 0.128 0.000 1.148 361 P CA 0.906 64.060 63.100 0.089 0.000 0.822 361 P CB 0.187 31.943 31.700 0.093 0.000 0.784 362 D N -1.549 118.933 120.400 0.138 0.000 2.264 362 D HA -0.047 4.593 4.640 0.000 0.000 0.208 362 D C 0.729 177.133 176.300 0.172 0.000 0.966 362 D CA 1.340 55.458 54.000 0.196 0.000 0.864 362 D CB -0.226 40.728 40.800 0.257 0.000 0.933 362 D HN 0.153 nan 8.370 nan 0.000 0.499 363 T N 1.518 116.123 114.554 0.085 0.000 3.428 363 T HA 0.251 4.601 4.350 0.000 0.000 0.301 363 T C -2.857 171.793 174.700 -0.084 0.000 1.323 363 T CA -1.658 60.437 62.100 -0.008 0.000 1.647 363 T CB 0.917 69.793 68.868 0.013 0.000 0.871 363 T HN -0.170 nan 8.240 nan 0.000 0.627 377 V N 2.520 122.452 119.914 0.029 0.000 2.614 377 V HA 0.568 4.688 4.120 0.000 0.000 0.291 377 V C -0.226 175.865 176.094 -0.005 0.000 1.049 377 V CA -0.276 62.039 62.300 0.026 0.000 1.038 377 V CB 0.857 32.697 31.823 0.028 0.000 0.980 377 V HN 0.318 nan 8.190 nan 0.000 0.481 378 I N 7.301 127.856 120.570 -0.026 0.000 2.354 378 I HA 0.376 4.547 4.170 0.000 0.000 0.292 378 I C -0.303 175.677 176.117 -0.230 0.000 0.989 378 I CA -0.635 60.580 61.300 -0.141 0.000 1.188 378 I CB 1.574 39.457 38.000 -0.195 0.000 1.342 378 I HN 0.364 nan 8.210 nan 0.000 0.457 379 I N 6.010 126.464 120.570 -0.194 0.000 2.441 379 I HA 0.184 4.354 4.170 0.000 0.000 0.287 379 I C 0.019 175.992 176.117 -0.241 0.000 1.049 379 I CA -0.231 60.993 61.300 -0.126 0.000 1.381 379 I CB 0.167 38.148 38.000 -0.033 0.000 1.409 379 I HN 0.511 nan 8.210 nan 0.000 0.523 380 H N 5.803 124.920 119.070 0.078 0.000 2.469 380 H HA 0.435 4.991 4.556 0.000 0.000 0.342 380 H C -1.906 173.491 175.328 0.115 0.000 1.115 380 H CA -1.412 54.685 56.048 0.081 0.000 1.204 380 H CB 0.944 30.753 29.762 0.077 0.000 1.492 380 H HN 0.424 nan 8.280 nan 0.000 0.499 381 P HA -0.123 nan 4.420 nan 0.000 0.271 381 P C 0.501 177.952 177.300 0.253 0.000 1.216 381 P CA -0.451 62.767 63.100 0.197 0.000 0.776 381 P CB 1.329 33.105 31.700 0.126 0.000 0.881 382 W N 2.670 124.033 121.300 0.105 0.000 2.381 382 W HA -0.081 4.579 4.660 0.000 0.000 0.301 382 W C -0.139 176.416 176.519 0.061 0.000 1.205 382 W CA 0.713 58.123 57.345 0.109 0.000 1.285 382 W CB 0.371 29.927 29.460 0.160 0.000 1.133 382 W HN 0.422 nan 8.180 nan 0.000 0.521 383 Q N 0.921 120.791 119.800 0.118 0.000 2.331 383 Q HA 0.409 4.749 4.340 0.000 0.000 0.257 383 Q C 0.420 176.418 176.000 -0.003 0.000 0.957 383 Q CA -0.536 55.259 55.803 -0.012 0.000 0.923 383 Q CB 1.691 30.455 28.738 0.043 0.000 1.212 383 Q HN -0.018 nan 8.270 nan 0.000 0.443 384 A N 0.000 122.791 122.820 -0.049 0.000 2.254 384 A HA 0.000 4.320 4.320 0.000 0.000 0.244 384 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 384 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 384 A HN 0.000 nan 8.150 nan 0.000 0.486