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 3hhw_1_L DATA FIRST_RESID 2 DATA SEQUENCE SVTVKRIIDN TVIVPKLPAN EDPVEYPADY FRKSKEIPLY INTTKSLSDL DATA SEQUENCE RGYVYQGLKS GNVSIIHVNS YLYGALKDIR GKLDKDWSSF GINIGKAGDT DATA SEQUENCE IGIFDLVSLK ALDGVLPDGV SDASRTSADD KWLPLYLLGL YRVGRTQMPE DATA SEQUENCE YRKKLMDGLT NQCKMINEQF EPLVPEGRDI FDVWGNDSNY TKIVAAVDMF DATA SEQUENCE FHMFKKHECA SFRYGTIVSR FKDCAALATF GHLCKITGMS TEDVTTWILN DATA SEQUENCE REVADEMVQM MLPGQEIDKA DSYMPYLIDF GLSSKSPYWS VKNPAFHFWG DATA SEQUENCE QLTALLLRST RARNARQPDD IEYTSLTTAG LLYAYAVGSS ADLAQQFCVG DATA SEQUENCE DNKYTPDDST GGLTTNAPPQ GRDVVEWLGW FEDQNRKPTP DMMQYAKRAV DATA SEQUENCE MSLQGLREKT IGKYAKSEFD K 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 -0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 3 V N 1.604 121.518 119.914 -0.000 0.000 2.436 3 V HA 0.136 4.255 4.120 -0.002 0.000 0.240 3 V C 0.875 176.969 176.094 0.000 0.000 1.040 3 V CA 1.195 63.495 62.300 -0.000 0.000 1.052 3 V CB -0.400 31.423 31.823 -0.000 0.000 0.707 3 V HN 0.412 nan 8.190 nan 0.000 0.469 4 T N 2.207 116.761 114.554 0.000 0.000 2.767 4 T HA 0.572 4.921 4.350 -0.002 0.000 0.288 4 T C -0.472 174.228 174.700 0.001 0.000 0.963 4 T CA -0.071 62.029 62.100 0.000 0.000 1.019 4 T CB 1.680 70.548 68.868 0.000 0.000 0.923 4 T HN 0.035 nan 8.240 nan 0.000 0.468 5 V N 4.489 124.403 119.914 0.001 0.000 2.459 5 V HA 0.463 4.582 4.120 -0.002 0.000 0.295 5 V C 0.159 176.254 176.094 0.001 0.000 1.029 5 V CA -0.917 61.383 62.300 0.001 0.000 0.874 5 V CB 1.561 33.385 31.823 0.001 0.000 0.985 5 V HN 0.743 nan 8.190 nan 0.000 0.438 6 K N 3.350 123.751 120.400 0.001 0.000 2.221 6 K HA 0.657 4.976 4.320 -0.002 0.000 0.243 6 K C -0.353 176.248 176.600 0.001 0.000 0.968 6 K CA -0.981 55.307 56.287 0.001 0.000 0.846 6 K CB 2.461 34.961 32.500 0.001 0.000 1.141 6 K HN 0.793 nan 8.250 nan 0.000 0.434 7 R N 1.853 122.354 120.500 0.001 0.000 2.346 7 R HA 0.227 4.566 4.340 -0.002 0.000 0.311 7 R C 0.983 177.284 176.300 0.001 0.000 0.983 7 R CA -0.432 55.669 56.100 0.001 0.000 0.880 7 R CB 0.307 30.608 30.300 0.001 0.000 1.100 7 R HN 0.812 nan 8.270 nan 0.000 0.453 8 I N 0.798 121.369 120.570 0.001 0.000 2.700 8 I HA -0.075 4.094 4.170 -0.002 0.000 0.261 8 I C 1.075 177.193 176.117 0.001 0.000 1.219 8 I CA 1.016 62.316 61.300 0.001 0.000 1.463 8 I CB -0.029 37.972 38.000 0.001 0.000 1.092 8 I HN 0.716 nan 8.210 nan 0.000 0.452 9 I N 1.048 121.618 120.570 0.001 0.000 2.810 9 I HA 0.003 4.172 4.170 -0.002 0.000 0.262 9 I C 1.586 177.704 176.117 0.001 0.000 1.131 9 I CA 1.350 62.651 61.300 0.001 0.000 1.453 9 I CB -0.121 37.880 38.000 0.001 0.000 1.161 9 I HN 0.047 nan 8.210 nan 0.000 0.444 10 D N 0.093 120.494 120.400 0.001 0.000 2.305 10 D HA 0.003 4.641 4.640 -0.002 0.000 0.206 10 D C 1.244 177.544 176.300 0.001 0.000 0.974 10 D CA 0.702 54.702 54.000 0.001 0.000 0.871 10 D CB 0.064 40.864 40.800 0.001 0.000 0.947 10 D HN 0.406 nan 8.370 nan 0.000 0.516 11 N N -0.981 117.720 118.700 0.001 0.000 2.936 11 N HA -0.185 4.554 4.740 -0.002 0.000 0.236 11 N C -0.588 174.923 175.510 0.001 0.000 0.930 11 N CA 1.212 54.263 53.050 0.001 0.000 0.966 11 N CB -1.064 37.423 38.487 0.001 0.000 1.090 11 N HN 0.260 nan 8.380 nan 0.000 0.592 12 T N -1.693 112.862 114.554 0.001 0.000 2.918 12 T HA 0.473 4.822 4.350 -0.002 0.000 0.302 12 T C 0.645 175.345 174.700 0.001 0.000 1.045 12 T CA -0.638 61.462 62.100 0.001 0.000 1.114 12 T CB 1.599 70.468 68.868 0.001 0.000 0.965 12 T HN 0.082 nan 8.240 nan 0.000 0.540 13 V N 3.414 123.328 119.914 0.001 0.000 2.686 13 V HA 0.366 4.485 4.120 -0.002 0.000 0.295 13 V C 0.456 176.550 176.094 0.001 0.000 1.055 13 V CA -0.587 61.714 62.300 0.001 0.000 1.050 13 V CB 0.849 32.673 31.823 0.001 0.000 0.984 13 V HN 0.917 nan 8.190 nan 0.000 0.482 14 I N 3.957 124.528 120.570 0.001 0.000 2.509 14 I HA 0.541 4.710 4.170 -0.002 0.000 0.293 14 I C -0.905 175.213 176.117 0.001 0.000 1.020 14 I CA -0.606 60.694 61.300 0.001 0.000 1.088 14 I CB 2.037 40.037 38.000 0.001 0.000 1.267 14 I HN 0.354 nan 8.210 nan 0.000 0.430 15 V N 8.033 127.947 119.914 0.001 0.000 2.284 15 V HA 0.361 4.480 4.120 -0.002 0.000 0.274 15 V C -2.198 173.896 176.094 0.001 0.000 1.023 15 V CA -1.403 60.897 62.300 0.001 0.000 0.808 15 V CB 0.630 32.453 31.823 0.001 0.000 1.035 15 V HN 0.642 nan 8.190 nan 0.000 0.445 16 P HA 0.366 nan 4.420 nan 0.000 0.271 16 P C -0.582 176.719 177.300 0.001 0.000 1.233 16 P CA 0.008 63.109 63.100 0.001 0.000 0.764 16 P CB 0.421 32.122 31.700 0.001 0.000 0.825 17 K N 2.268 122.669 120.400 0.001 0.000 2.435 17 K HA 0.667 4.986 4.320 -0.002 0.000 0.251 17 K C -0.779 175.822 176.600 0.001 0.000 0.954 17 K CA -0.775 55.513 56.287 0.001 0.000 0.820 17 K CB 2.173 34.673 32.500 0.001 0.000 1.292 17 K HN 0.249 nan 8.250 nan 0.000 0.436 18 L N 1.817 123.040 121.223 0.001 0.000 2.341 18 L HA 0.544 4.883 4.340 -0.002 0.000 0.267 18 L C -2.114 174.757 176.870 0.001 0.000 1.009 18 L CA -2.250 52.590 54.840 0.001 0.000 0.819 18 L CB 1.557 43.617 42.059 0.000 0.000 1.323 18 L HN 0.449 nan 8.230 nan 0.000 0.425 19 P HA 0.057 nan 4.420 nan 0.000 0.265 19 P C -0.696 176.605 177.300 0.002 0.000 1.187 19 P CA -0.276 62.825 63.100 0.002 0.000 0.766 19 P CB 0.465 32.167 31.700 0.002 0.000 0.820 20 A N 2.930 125.751 122.820 0.002 0.000 2.489 20 A HA 0.064 4.383 4.320 -0.002 0.000 0.289 20 A C 0.322 177.908 177.584 0.003 0.000 1.216 20 A CA 0.086 52.124 52.037 0.002 0.000 0.883 20 A CB -1.011 17.991 19.000 0.002 0.000 1.110 20 A HN 0.463 nan 8.150 nan 0.000 0.523 21 N N 2.668 121.370 118.700 0.003 0.000 2.511 21 N HA 0.272 5.011 4.740 -0.002 0.000 0.249 21 N C -1.039 174.473 175.510 0.004 0.000 0.971 21 N CA -0.196 52.856 53.050 0.004 0.000 0.938 21 N CB 0.994 39.483 38.487 0.003 0.000 1.131 21 N HN 0.762 nan 8.380 nan 0.000 0.505 22 E N 1.423 121.627 120.200 0.006 0.000 2.528 22 E HA 0.270 4.619 4.350 -0.002 0.000 0.277 22 E C -1.560 175.044 176.600 0.007 0.000 0.980 22 E CA -0.747 55.657 56.400 0.005 0.000 0.796 22 E CB 0.958 30.661 29.700 0.004 0.000 1.427 22 E HN 0.163 nan 8.360 nan 0.000 0.394 23 D N 5.034 125.439 120.400 0.008 0.000 2.477 23 D HA 0.230 4.869 4.640 -0.002 0.000 0.239 23 D C -2.213 174.086 176.300 -0.001 0.000 1.102 23 D CA -1.241 52.766 54.000 0.011 0.000 0.901 23 D CB 1.591 42.406 40.800 0.025 0.000 1.026 23 D HN 0.332 nan 8.370 nan 0.000 0.515 24 P HA 0.107 nan 4.420 nan 0.000 0.286 24 P C 0.241 177.497 177.300 -0.072 0.000 1.269 24 P CA -0.616 62.467 63.100 -0.028 0.000 0.787 24 P CB 1.140 32.833 31.700 -0.012 0.000 0.920 25 V N 0.298 120.127 119.914 -0.142 0.000 3.051 25 V HA 0.345 4.463 4.120 -0.002 0.000 0.306 25 V C 0.090 175.975 176.094 -0.347 0.000 1.083 25 V CA -0.355 61.772 62.300 -0.288 0.000 1.104 25 V CB 0.273 31.825 31.823 -0.451 0.000 1.027 25 V HN 0.466 nan 8.190 nan 0.000 0.483 26 E N 1.645 121.603 120.200 -0.405 0.000 2.182 26 E HA 0.442 4.791 4.350 -0.002 0.000 0.258 26 E C -1.622 174.777 176.600 -0.334 0.000 0.879 26 E CA -0.408 55.826 56.400 -0.278 0.000 0.754 26 E CB 1.481 31.083 29.700 -0.163 0.000 1.162 26 E HN 0.741 nan 8.360 nan 0.000 0.419 27 Y N 2.545 122.793 120.300 -0.087 0.000 2.309 27 Y HA 0.110 4.659 4.550 -0.002 0.000 0.327 27 Y C -1.364 174.504 175.900 -0.054 0.000 1.172 27 Y CA -2.011 56.057 58.100 -0.053 0.000 1.280 27 Y CB 0.329 38.781 38.460 -0.015 0.000 1.234 27 Y HN 0.509 nan 8.280 nan 0.000 0.512 28 P HA -0.207 nan 4.420 nan 0.000 0.216 28 P C 1.048 178.199 177.300 -0.249 0.000 1.150 28 P CA 2.196 65.244 63.100 -0.087 0.000 0.837 28 P CB 0.168 31.847 31.700 -0.034 0.000 0.786 29 A N -0.334 122.347 122.820 -0.231 0.000 2.015 29 A HA -0.164 4.155 4.320 -0.002 0.000 0.219 29 A C 1.883 179.491 177.584 0.039 0.000 1.163 29 A CA 1.573 53.521 52.037 -0.149 0.000 0.646 29 A CB -1.184 17.860 19.000 0.073 0.000 0.806 29 A HN 0.072 nan 8.150 nan 0.000 0.448 30 D N -1.848 118.587 120.400 0.059 0.000 2.269 30 D HA -0.100 4.539 4.640 -0.002 0.000 0.208 30 D C 1.441 177.746 176.300 0.008 0.000 0.963 30 D CA 0.957 54.989 54.000 0.053 0.000 0.864 30 D CB -0.209 40.649 40.800 0.096 0.000 0.936 30 D HN 0.675 nan 8.370 nan 0.000 0.505 31 Y N 0.360 120.553 120.300 -0.179 0.000 2.220 31 Y HA -0.116 4.433 4.550 -0.002 0.000 0.291 31 Y C 1.231 176.910 175.900 -0.367 0.000 1.129 31 Y CA 1.120 59.021 58.100 -0.331 0.000 1.161 31 Y CB -0.411 37.728 38.460 -0.535 0.000 0.997 31 Y HN -0.217 nan 8.280 nan 0.000 0.522 32 F N 0.823 120.643 119.950 -0.217 0.000 2.703 32 F HA 0.171 4.697 4.527 -0.002 0.000 0.299 32 F C 2.056 177.736 175.800 -0.199 0.000 1.229 32 F CA 0.453 58.295 58.000 -0.262 0.000 1.430 32 F CB -0.317 38.616 39.000 -0.113 0.000 1.053 32 F HN 0.035 nan 8.300 nan 0.000 0.513 33 R N -0.091 120.344 120.500 -0.109 0.000 2.221 33 R HA 0.113 4.452 4.340 -0.002 0.000 0.195 33 R C 1.698 177.926 176.300 -0.120 0.000 0.956 33 R CA 0.394 56.452 56.100 -0.070 0.000 1.064 33 R CB 0.305 30.581 30.300 -0.040 0.000 1.049 33 R HN 0.148 nan 8.270 nan 0.000 0.534 34 K N -0.950 119.322 120.400 -0.214 0.000 2.334 34 K HA 0.170 4.488 4.320 -0.002 0.000 0.195 34 K C 0.237 176.689 176.600 -0.248 0.000 1.045 34 K CA 0.155 56.322 56.287 -0.199 0.000 1.004 34 K CB 1.073 33.462 32.500 -0.186 0.000 0.837 34 K HN -0.113 nan 8.250 nan 0.000 0.510 35 S N 0.105 115.568 115.700 -0.395 0.000 2.546 35 S HA 0.320 4.789 4.470 -0.002 0.000 0.274 35 S C -0.694 173.744 174.600 -0.270 0.000 1.121 35 S CA -0.748 57.231 58.200 -0.369 0.000 0.887 35 S CB 1.393 64.274 63.200 -0.532 0.000 1.094 35 S HN -0.067 nan 8.310 nan 0.000 0.474 36 K N 2.248 122.588 120.400 -0.101 0.000 2.537 36 K HA 0.248 4.566 4.320 -0.002 0.000 0.206 36 K C -0.530 176.118 176.600 0.080 0.000 1.041 36 K CA 0.086 56.399 56.287 0.042 0.000 1.090 36 K CB 0.182 32.692 32.500 0.017 0.000 0.833 36 K HN 0.844 nan 8.250 nan 0.000 0.493 37 E N 0.166 120.391 120.200 0.043 0.000 2.388 37 E HA 0.262 4.611 4.350 -0.002 0.000 0.280 37 E C -0.661 175.975 176.600 0.059 0.000 1.019 37 E CA -0.922 55.508 56.400 0.050 0.000 0.806 37 E CB 1.138 30.838 29.700 -0.001 0.000 1.246 37 E HN 0.059 nan 8.360 nan 0.000 0.443 38 I N -1.517 119.068 120.570 0.024 0.000 2.354 38 I HA 0.477 4.646 4.170 -0.002 0.000 0.286 38 I C -2.688 173.401 176.117 -0.047 0.000 1.007 38 I CA -2.581 58.717 61.300 -0.004 0.000 1.167 38 I CB 0.984 38.917 38.000 -0.111 0.000 1.320 38 I HN 0.162 nan 8.210 nan 0.000 0.458 39 P HA 0.291 nan 4.420 nan 0.000 0.276 39 P C -0.974 176.137 177.300 -0.316 0.000 1.235 39 P CA -0.253 62.693 63.100 -0.258 0.000 0.772 39 P CB 1.166 32.727 31.700 -0.232 0.000 0.871 40 L N 5.047 126.006 121.223 -0.440 0.000 2.362 40 L HA 0.515 4.854 4.340 -0.002 0.000 0.275 40 L C -1.588 174.966 176.870 -0.527 0.000 0.998 40 L CA -0.772 53.879 54.840 -0.316 0.000 0.820 40 L CB 1.005 42.988 42.059 -0.126 0.000 1.270 40 L HN 0.235 nan 8.230 nan 0.000 0.415 41 Y N 5.720 125.959 120.300 -0.102 0.000 2.328 41 Y HA 0.705 5.254 4.550 -0.002 0.000 0.337 41 Y C -0.548 175.240 175.900 -0.186 0.000 0.966 41 Y CA -0.570 57.451 58.100 -0.131 0.000 1.136 41 Y CB 1.444 39.857 38.460 -0.078 0.000 1.170 41 Y HN 0.385 nan 8.280 nan 0.000 0.470 42 I N 3.151 123.642 120.570 -0.132 0.000 2.499 42 I HA 0.359 4.528 4.170 -0.002 0.000 0.288 42 I C -0.954 175.080 176.117 -0.137 0.000 1.048 42 I CA -0.590 60.583 61.300 -0.211 0.000 1.062 42 I CB 2.138 39.834 38.000 -0.508 0.000 1.238 42 I HN 0.555 nan 8.210 nan 0.000 0.426 43 N N 2.077 120.717 118.700 -0.100 0.000 2.310 43 N HA 0.526 5.265 4.740 -0.002 0.000 0.292 43 N C -0.684 174.767 175.510 -0.098 0.000 1.049 43 N CA -0.357 52.644 53.050 -0.081 0.000 0.849 43 N CB 1.928 40.380 38.487 -0.059 0.000 1.532 43 N HN 0.550 nan 8.380 nan 0.000 0.479 44 T N 2.207 116.710 114.554 -0.084 0.000 3.415 44 T HA 0.230 4.578 4.350 -0.002 0.000 0.282 44 T C -1.000 173.673 174.700 -0.044 0.000 1.007 44 T CA 0.000 62.064 62.100 -0.060 0.000 0.958 44 T CB -0.882 67.957 68.868 -0.047 0.000 1.171 44 T HN 0.667 nan 8.240 nan 0.000 0.500 45 T N 1.720 116.250 114.554 -0.041 0.000 0.915 45 T HA -0.128 4.221 4.350 -0.002 0.000 0.734 45 T C 0.264 174.955 174.700 -0.015 0.000 0.985 45 T CA 0.977 63.070 62.100 -0.012 0.000 3.878 45 T CB -0.503 68.368 68.868 0.004 0.000 2.195 45 T HN 0.545 nan 8.240 nan 0.000 0.387 46 K N 1.953 122.346 120.400 -0.012 0.000 3.590 46 K HA 0.706 5.025 4.320 -0.002 0.000 0.170 46 K C 0.625 177.243 176.600 0.030 0.000 1.138 46 K CA 0.512 56.801 56.287 0.003 0.000 1.560 46 K CB 0.489 32.986 32.500 -0.005 0.000 2.149 46 K HN 0.873 nan 8.250 nan 0.000 0.487 47 S N -1.034 114.700 115.700 0.057 0.000 2.537 47 S HA 0.231 4.700 4.470 -0.002 0.000 0.271 47 S C 0.396 175.047 174.600 0.085 0.000 1.148 47 S CA -0.785 57.449 58.200 0.056 0.000 0.868 47 S CB 0.868 64.098 63.200 0.050 0.000 1.115 47 S HN 0.357 nan 8.310 nan 0.000 0.461 48 L N 2.248 123.509 121.223 0.064 0.000 2.127 48 L HA -0.077 4.262 4.340 -0.002 0.000 0.211 48 L C 2.336 179.282 176.870 0.127 0.000 1.089 48 L CA 1.882 56.774 54.840 0.088 0.000 0.757 48 L CB -0.387 41.691 42.059 0.031 0.000 0.899 48 L HN 0.881 nan 8.230 nan 0.000 0.434 49 S N -0.724 115.025 115.700 0.081 0.000 2.395 49 S HA -0.139 4.330 4.470 -0.002 0.000 0.225 49 S C 1.394 176.029 174.600 0.057 0.000 1.027 49 S CA 1.062 59.295 58.200 0.056 0.000 0.965 49 S CB -0.227 62.988 63.200 0.025 0.000 0.812 49 S HN 0.481 nan 8.310 nan 0.000 0.482 50 D N 1.842 122.298 120.400 0.093 0.000 2.097 50 D HA -0.007 4.632 4.640 -0.002 0.000 0.197 50 D C 1.798 178.234 176.300 0.228 0.000 0.984 50 D CA 0.846 54.921 54.000 0.126 0.000 0.826 50 D CB -0.385 40.541 40.800 0.209 0.000 0.973 50 D HN 0.260 nan 8.370 nan 0.000 0.460 51 L N 0.124 121.527 121.223 0.301 0.000 2.275 51 L HA -0.012 4.326 4.340 -0.002 0.000 0.215 51 L C 2.333 179.304 176.870 0.167 0.000 1.119 51 L CA 0.559 55.614 54.840 0.359 0.000 0.790 51 L CB -0.176 42.102 42.059 0.365 0.000 0.919 51 L HN -0.068 nan 8.230 nan 0.000 0.443 52 R N 0.016 120.592 120.500 0.126 0.000 2.328 52 R HA -0.095 4.244 4.340 -0.002 0.000 0.207 52 R C 1.794 178.048 176.300 -0.076 0.000 1.056 52 R CA 0.949 57.041 56.100 -0.012 0.000 1.016 52 R CB -0.032 30.302 30.300 0.056 0.000 0.872 52 R HN 0.429 nan 8.270 nan 0.000 0.471 53 G N -1.640 107.132 108.800 -0.047 0.000 2.747 53 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.202 53 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.202 53 G C 0.682 175.576 174.900 -0.010 0.000 1.090 53 G CA -0.259 44.789 45.100 -0.086 0.000 0.779 53 G HN 0.181 nan 8.290 nan 0.000 0.535 54 Y N 1.668 122.006 120.300 0.064 0.000 2.128 54 Y HA -0.167 4.382 4.550 -0.002 0.000 0.284 54 Y C 3.116 179.049 175.900 0.054 0.000 1.154 54 Y CA 1.869 60.020 58.100 0.086 0.000 1.149 54 Y CB -0.478 38.111 38.460 0.214 0.000 0.976 54 Y HN 0.126 nan 8.280 nan 0.000 0.505 55 V N -3.202 116.823 119.914 0.185 0.000 2.591 55 V HA -0.226 3.892 4.120 -0.002 0.000 0.249 55 V C 1.892 178.045 176.094 0.098 0.000 1.053 55 V CA 1.306 63.665 62.300 0.099 0.000 1.068 55 V CB -1.419 30.401 31.823 -0.005 0.000 0.689 55 V HN 0.351 nan 8.190 nan 0.000 0.462 56 Y N 1.408 121.684 120.300 -0.040 0.000 2.165 56 Y HA -0.159 4.390 4.550 -0.002 0.000 0.286 56 Y C 2.755 178.666 175.900 0.017 0.000 1.155 56 Y CA 2.379 60.462 58.100 -0.028 0.000 1.164 56 Y CB 0.068 38.494 38.460 -0.057 0.000 0.978 56 Y HN 0.249 nan 8.280 nan 0.000 0.513 57 Q N -1.241 118.678 119.800 0.199 0.000 2.424 57 Q HA 0.064 4.403 4.340 -0.002 0.000 0.204 57 Q C 2.280 178.335 176.000 0.092 0.000 0.933 57 Q CA 0.802 56.681 55.803 0.126 0.000 0.929 57 Q CB 0.051 28.843 28.738 0.090 0.000 1.037 57 Q HN 0.605 nan 8.270 nan 0.000 0.511 58 G N 0.784 109.646 108.800 0.103 0.000 2.404 58 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.213 58 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.213 58 G C 1.340 176.308 174.900 0.114 0.000 1.189 58 G CA 0.159 45.318 45.100 0.099 0.000 0.796 58 G HN 0.197 nan 8.290 nan 0.000 0.532 59 L N 0.593 121.894 121.223 0.129 0.000 2.291 59 L HA 0.172 4.511 4.340 -0.002 0.000 0.214 59 L C 2.540 179.464 176.870 0.090 0.000 1.120 59 L CA 0.998 55.927 54.840 0.148 0.000 0.799 59 L CB -0.218 41.950 42.059 0.181 0.000 0.925 59 L HN 0.177 nan 8.230 nan 0.000 0.446 60 K N 0.094 120.523 120.400 0.048 0.000 1.978 60 K HA -0.111 4.208 4.320 -0.002 0.000 0.214 60 K C 0.370 176.999 176.600 0.049 0.000 1.049 60 K CA 1.596 57.903 56.287 0.032 0.000 0.939 60 K CB 0.043 32.561 32.500 0.031 0.000 0.721 60 K HN 0.403 nan 8.250 nan 0.000 0.441 61 S N -1.447 114.284 115.700 0.052 0.000 2.614 61 S HA 0.605 5.073 4.470 -0.002 0.000 0.288 61 S C 0.115 174.742 174.600 0.044 0.000 1.137 61 S CA -0.444 57.782 58.200 0.044 0.000 0.992 61 S CB 1.850 65.073 63.200 0.038 0.000 1.026 61 S HN 0.750 nan 8.310 nan 0.000 0.486 62 G N 3.370 112.192 108.800 0.036 0.000 2.650 62 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.264 62 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.264 62 G C -0.410 174.515 174.900 0.042 0.000 1.263 62 G CA 0.240 45.358 45.100 0.030 0.000 0.960 62 G HN 1.682 nan 8.290 nan 0.000 0.548 63 N N -1.022 117.709 118.700 0.050 0.000 3.278 63 N HA 0.776 5.514 4.740 -0.002 0.000 0.307 63 N C -1.297 174.261 175.510 0.080 0.000 1.551 63 N CA 0.022 53.119 53.050 0.079 0.000 0.794 63 N CB 1.819 40.343 38.487 0.062 0.000 1.770 63 N HN 1.705 nan 8.380 nan 0.000 0.612 64 V N -0.929 119.045 119.914 0.101 0.000 3.012 64 V HA 0.540 4.658 4.120 -0.002 0.000 0.307 64 V C -0.682 175.394 176.094 -0.029 0.000 1.166 64 V CA -0.673 61.647 62.300 0.033 0.000 0.974 64 V CB 1.857 33.735 31.823 0.092 0.000 1.040 64 V HN 0.972 nan 8.190 nan 0.000 0.428 65 S N 4.006 119.625 115.700 -0.135 0.000 2.549 65 S HA 0.158 4.627 4.470 -0.002 0.000 0.283 65 S C 0.918 175.451 174.600 -0.112 0.000 1.320 65 S CA 0.267 58.398 58.200 -0.114 0.000 1.058 65 S CB 0.744 63.865 63.200 -0.131 0.000 0.882 65 S HN 0.830 nan 8.310 nan 0.000 0.498 66 I N 5.985 126.462 120.570 -0.155 0.000 2.439 66 I HA -0.019 4.150 4.170 -0.002 0.000 0.251 66 I C 1.605 177.647 176.117 -0.123 0.000 1.139 66 I CA 1.297 62.432 61.300 -0.276 0.000 1.438 66 I CB -0.229 37.589 38.000 -0.304 0.000 1.085 66 I HN 0.842 nan 8.210 nan 0.000 0.427 67 I N -0.194 120.361 120.570 -0.025 0.000 2.361 67 I HA -0.301 3.867 4.170 -0.002 0.000 0.251 67 I C 2.314 178.431 176.117 0.000 0.000 1.133 67 I CA 1.187 62.486 61.300 -0.003 0.000 1.413 67 I CB -0.797 37.203 38.000 -0.000 0.000 1.073 67 I HN 0.311 nan 8.210 nan 0.000 0.424 68 H N 0.008 119.019 119.070 -0.099 0.000 2.389 68 H HA -0.073 4.481 4.556 -0.002 0.000 0.299 68 H C 2.459 177.783 175.328 -0.007 0.000 1.081 68 H CA 1.496 57.499 56.048 -0.075 0.000 1.345 68 H CB 0.205 29.904 29.762 -0.105 0.000 1.393 68 H HN 0.200 nan 8.280 nan 0.000 0.520 69 V N 1.730 121.674 119.914 0.050 0.000 2.427 69 V HA -0.222 3.897 4.120 -0.002 0.000 0.248 69 V C 1.926 178.098 176.094 0.130 0.000 1.051 69 V CA 1.533 63.842 62.300 0.015 0.000 1.048 69 V CB -0.289 31.333 31.823 -0.334 0.000 0.666 69 V HN 0.471 nan 8.190 nan 0.000 0.456 70 N N 0.006 118.752 118.700 0.077 0.000 2.171 70 N HA -0.091 4.648 4.740 -0.002 0.000 0.184 70 N C 2.136 177.691 175.510 0.075 0.000 1.021 70 N CA 1.558 54.669 53.050 0.102 0.000 0.854 70 N CB -0.518 38.007 38.487 0.063 0.000 0.994 70 N HN 0.320 nan 8.380 nan 0.000 0.426 71 S N 0.457 116.181 115.700 0.040 0.000 2.370 71 S HA -0.170 4.298 4.470 -0.002 0.000 0.226 71 S C 1.800 176.461 174.600 0.101 0.000 1.033 71 S CA 0.945 59.161 58.200 0.028 0.000 1.011 71 S CB -0.370 62.804 63.200 -0.044 0.000 0.852 71 S HN 0.467 nan 8.310 nan 0.000 0.457 72 Y N 1.392 121.713 120.300 0.036 0.000 2.145 72 Y HA -0.093 4.455 4.550 -0.002 0.000 0.286 72 Y C 2.017 177.963 175.900 0.076 0.000 1.145 72 Y CA 1.217 59.354 58.100 0.062 0.000 1.148 72 Y CB -0.544 37.969 38.460 0.088 0.000 0.981 72 Y HN 0.147 nan 8.280 nan 0.000 0.507 73 L N -0.445 120.838 121.223 0.101 0.000 2.083 73 L HA -0.209 4.130 4.340 -0.002 0.000 0.209 73 L C 2.229 179.108 176.870 0.014 0.000 1.083 73 L CA 1.835 56.717 54.840 0.070 0.000 0.752 73 L CB -1.350 40.858 42.059 0.249 0.000 0.899 73 L HN 0.481 nan 8.230 nan 0.000 0.433 74 Y N -0.448 119.720 120.300 -0.220 0.000 2.242 74 Y HA -0.076 4.473 4.550 -0.002 0.000 0.291 74 Y C 2.201 177.880 175.900 -0.368 0.000 1.137 74 Y CA 1.656 59.412 58.100 -0.575 0.000 1.181 74 Y CB -0.540 37.552 38.460 -0.614 0.000 0.989 74 Y HN 0.137 nan 8.280 nan 0.000 0.527 75 G N -0.648 107.975 108.800 -0.295 0.000 2.408 75 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.215 75 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.215 75 G C 1.726 176.434 174.900 -0.320 0.000 1.156 75 G CA 0.589 45.501 45.100 -0.313 0.000 0.793 75 G HN 0.544 nan 8.290 nan 0.000 0.535 76 A N 0.325 122.897 122.820 -0.414 0.000 1.930 76 A HA 0.303 4.622 4.320 -0.002 0.000 0.215 76 A C 2.179 179.644 177.584 -0.199 0.000 1.176 76 A CA 0.696 52.505 52.037 -0.381 0.000 0.632 76 A CB -0.187 18.408 19.000 -0.676 0.000 0.819 76 A HN 0.317 nan 8.150 nan 0.000 0.445 77 L N -1.274 119.876 121.223 -0.122 0.000 2.567 77 L HA 0.130 4.469 4.340 -0.002 0.000 0.225 77 L C 2.096 178.932 176.870 -0.058 0.000 1.119 77 L CA 0.311 55.102 54.840 -0.080 0.000 0.871 77 L CB -0.089 41.963 42.059 -0.011 0.000 1.036 77 L HN 0.301 nan 8.230 nan 0.000 0.459 78 K N 0.632 120.987 120.400 -0.076 0.000 2.103 78 K HA -0.209 4.110 4.320 -0.002 0.000 0.207 78 K C 1.285 177.794 176.600 -0.151 0.000 1.048 78 K CA 1.704 57.901 56.287 -0.150 0.000 0.930 78 K CB 0.145 32.406 32.500 -0.399 0.000 0.716 78 K HN 0.224 nan 8.250 nan 0.000 0.444 79 D N 0.221 120.536 120.400 -0.142 0.000 2.234 79 D HA 0.007 4.646 4.640 -0.002 0.000 0.205 79 D C 0.249 176.480 176.300 -0.114 0.000 0.962 79 D CA 0.472 54.406 54.000 -0.110 0.000 0.855 79 D CB 0.019 40.774 40.800 -0.076 0.000 0.951 79 D HN 0.205 nan 8.370 nan 0.000 0.500 80 I N 2.470 122.944 120.570 -0.160 0.000 2.668 80 I HA 0.013 4.182 4.170 -0.002 0.000 0.285 80 I C 0.630 176.568 176.117 -0.300 0.000 1.168 80 I CA 0.387 61.588 61.300 -0.166 0.000 1.424 80 I CB 0.087 37.973 38.000 -0.191 0.000 1.377 80 I HN -0.080 nan 8.210 nan 0.000 0.560 81 R N 4.410 124.820 120.500 -0.150 0.000 2.710 81 R HA 0.855 5.194 4.340 -0.002 0.000 0.270 81 R C -0.898 175.336 176.300 -0.111 0.000 1.021 81 R CA -1.155 54.873 56.100 -0.119 0.000 0.889 81 R CB 1.644 31.896 30.300 -0.079 0.000 1.243 81 R HN 0.611 nan 8.270 nan 0.000 0.464 82 G N 0.790 109.412 108.800 -0.297 0.000 2.672 82 G HA2 0.530 4.489 3.960 -0.002 0.000 0.292 82 G HA3 0.530 4.489 3.960 -0.002 0.000 0.292 82 G C -1.557 173.126 174.900 -0.361 0.000 1.375 82 G CA -1.191 43.551 45.100 -0.597 0.000 0.890 82 G HN 0.636 nan 8.290 nan 0.000 0.476 83 K N -0.426 119.915 120.400 -0.099 0.000 2.182 83 K HA 0.706 5.025 4.320 -0.002 0.000 0.262 83 K C -0.934 175.842 176.600 0.294 0.000 0.957 83 K CA -0.809 55.546 56.287 0.114 0.000 0.842 83 K CB 1.889 34.430 32.500 0.068 0.000 1.099 83 K HN 0.337 nan 8.250 nan 0.000 0.438 84 L N 0.029 121.398 121.223 0.243 0.000 2.325 84 L HA 0.473 4.811 4.340 -0.002 0.000 0.278 84 L C -0.245 176.640 176.870 0.025 0.000 1.023 84 L CA -0.329 54.578 54.840 0.112 0.000 0.811 84 L CB 1.272 43.331 42.059 0.000 0.000 1.249 84 L HN 0.585 nan 8.230 nan 0.000 0.431 85 D N 0.462 120.841 120.400 -0.035 0.000 2.137 85 D HA -0.033 4.605 4.640 -0.002 0.000 0.202 85 D C 0.234 176.508 176.300 -0.043 0.000 0.970 85 D CA 1.481 55.461 54.000 -0.033 0.000 0.837 85 D CB 0.122 40.892 40.800 -0.049 0.000 0.981 85 D HN 0.740 nan 8.370 nan 0.000 0.475 86 K N 0.532 120.883 120.400 -0.082 0.000 2.123 86 K HA 0.451 4.770 4.320 -0.002 0.000 0.248 86 K C -0.937 175.641 176.600 -0.036 0.000 0.969 86 K CA -0.882 55.364 56.287 -0.068 0.000 0.882 86 K CB 1.210 33.648 32.500 -0.103 0.000 1.080 86 K HN -0.294 nan 8.250 nan 0.000 0.441 87 D N 0.391 120.791 120.400 -0.000 0.000 2.399 87 D HA 0.015 4.654 4.640 -0.002 0.000 0.241 87 D C -1.296 175.073 176.300 0.114 0.000 1.133 87 D CA 0.419 54.449 54.000 0.051 0.000 0.890 87 D CB 0.347 41.169 40.800 0.036 0.000 1.201 87 D HN 0.386 nan 8.370 nan 0.000 0.432 88 W N 2.818 124.067 121.300 -0.085 0.000 2.391 88 W HA 0.467 5.126 4.660 -0.002 0.000 0.312 88 W C -1.026 175.436 176.519 -0.096 0.000 1.003 88 W CA -1.135 56.143 57.345 -0.112 0.000 1.375 88 W CB 0.832 30.208 29.460 -0.140 0.000 1.253 88 W HN 0.156 nan 8.180 nan 0.000 0.416 89 S N 3.924 119.698 115.700 0.123 0.000 2.526 89 S HA 0.796 5.265 4.470 -0.002 0.000 0.293 89 S C -1.223 173.322 174.600 -0.091 0.000 1.092 89 S CA -0.352 57.816 58.200 -0.054 0.000 0.980 89 S CB 1.681 64.864 63.200 -0.029 0.000 1.048 89 S HN 0.309 nan 8.310 nan 0.000 0.483 90 S N 2.839 118.443 115.700 -0.160 0.000 2.649 90 S HA 0.588 5.056 4.470 -0.002 0.000 0.274 90 S C -1.103 173.394 174.600 -0.171 0.000 1.176 90 S CA -0.468 57.611 58.200 -0.202 0.000 0.988 90 S CB -0.106 62.992 63.200 -0.170 0.000 1.071 90 S HN 0.915 nan 8.310 nan 0.000 0.478 91 F N 2.497 122.352 119.950 -0.159 0.000 3.090 91 F HA -0.177 4.349 4.527 -0.002 0.000 0.282 91 F C 1.466 177.053 175.800 -0.356 0.000 0.923 91 F CA 1.402 59.215 58.000 -0.312 0.000 0.977 91 F CB -1.685 36.921 39.000 -0.657 0.000 0.954 91 F HN 1.269 nan 8.300 nan 0.000 0.695 92 G N -0.546 108.205 108.800 -0.082 0.000 2.160 92 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.251 92 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.251 92 G C -0.194 174.649 174.900 -0.094 0.000 1.008 92 G CA 0.091 45.151 45.100 -0.068 0.000 0.724 92 G HN 0.490 nan 8.290 nan 0.000 0.514 93 I N 0.745 121.237 120.570 -0.129 0.000 2.418 93 I HA 0.364 4.533 4.170 -0.002 0.000 0.287 93 I C -0.552 175.509 176.117 -0.093 0.000 1.008 93 I CA -1.263 59.977 61.300 -0.099 0.000 1.104 93 I CB 1.642 39.575 38.000 -0.110 0.000 1.264 93 I HN 0.011 nan 8.210 nan 0.000 0.438 94 N N 7.108 125.766 118.700 -0.071 0.000 2.406 94 N HA 0.332 5.071 4.740 -0.002 0.000 0.251 94 N C 0.968 176.418 175.510 -0.100 0.000 1.069 94 N CA -0.060 52.947 53.050 -0.071 0.000 0.947 94 N CB 1.316 39.783 38.487 -0.033 0.000 1.111 94 N HN 0.542 nan 8.380 nan 0.000 0.497 95 I N 0.043 120.503 120.570 -0.184 0.000 2.480 95 I HA 0.136 4.304 4.170 -0.002 0.000 0.251 95 I C 1.200 177.286 176.117 -0.052 0.000 1.124 95 I CA 0.412 61.574 61.300 -0.230 0.000 1.444 95 I CB 0.134 37.742 38.000 -0.654 0.000 1.098 95 I HN 0.466 nan 8.210 nan 0.000 0.428 96 G N 0.657 109.474 108.800 0.028 0.000 2.691 96 G HA2 0.299 4.257 3.960 -0.002 0.000 0.298 96 G HA3 0.299 4.257 3.960 -0.002 0.000 0.298 96 G C -1.292 173.664 174.900 0.093 0.000 1.471 96 G CA -0.690 44.462 45.100 0.087 0.000 0.912 96 G HN -0.199 nan 8.290 nan 0.000 0.553 97 K N 0.151 120.589 120.400 0.064 0.000 2.098 97 K HA 0.664 4.983 4.320 -0.002 0.000 0.244 97 K C 0.713 177.345 176.600 0.052 0.000 1.014 97 K CA -0.273 56.044 56.287 0.050 0.000 0.917 97 K CB 1.507 34.027 32.500 0.032 0.000 1.072 97 K HN 0.719 nan 8.250 nan 0.000 0.477 98 A N 0.580 123.421 122.820 0.035 0.000 2.522 98 A HA 0.354 4.673 4.320 -0.002 0.000 0.256 98 A C 1.008 178.609 177.584 0.029 0.000 1.086 98 A CA 1.058 53.110 52.037 0.026 0.000 0.763 98 A CB -0.925 18.081 19.000 0.011 0.000 1.024 98 A HN 0.896 nan 8.150 nan 0.000 0.502 99 G N 2.340 111.162 108.800 0.037 0.000 2.259 99 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.217 99 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.217 99 G C -0.048 174.881 174.900 0.049 0.000 1.001 99 G CA 0.116 45.239 45.100 0.037 0.000 0.627 99 G HN 0.745 nan 8.290 nan 0.000 0.501 100 D N 1.665 122.101 120.400 0.061 0.000 2.372 100 D HA 0.485 5.124 4.640 -0.002 0.000 0.243 100 D C 0.341 176.695 176.300 0.091 0.000 1.121 100 D CA 0.772 54.813 54.000 0.069 0.000 0.898 100 D CB 1.073 41.917 40.800 0.074 0.000 1.202 100 D HN 0.133 nan 8.370 nan 0.000 0.428 101 T N 1.981 116.580 114.554 0.075 0.000 2.767 101 T HA 0.567 4.916 4.350 -0.002 0.000 0.284 101 T C 0.434 175.188 174.700 0.090 0.000 0.973 101 T CA -0.631 61.515 62.100 0.076 0.000 0.996 101 T CB 0.345 69.237 68.868 0.040 0.000 0.927 101 T HN 0.263 nan 8.240 nan 0.000 0.456 102 I N -0.242 120.412 120.570 0.141 0.000 2.740 102 I HA 0.933 5.101 4.170 -0.002 0.000 0.303 102 I C 0.412 176.618 176.117 0.149 0.000 1.044 102 I CA -1.224 60.173 61.300 0.163 0.000 1.064 102 I CB 1.848 39.997 38.000 0.249 0.000 1.249 102 I HN 0.628 nan 8.210 nan 0.000 0.433 103 G N 2.726 111.539 108.800 0.022 0.000 2.531 103 G HA2 0.493 4.452 3.960 -0.002 0.000 0.313 103 G HA3 0.493 4.452 3.960 -0.002 0.000 0.313 103 G C 0.487 175.143 174.900 -0.407 0.000 1.238 103 G CA -0.862 44.110 45.100 -0.212 0.000 0.994 103 G HN 0.775 nan 8.290 nan 0.000 0.493 104 I N -0.963 119.037 120.570 -0.949 0.000 2.226 104 I HA -0.112 4.057 4.170 -0.002 0.000 0.245 104 I C 1.349 177.075 176.117 -0.652 0.000 1.100 104 I CA 1.140 61.760 61.300 -1.133 0.000 1.374 104 I CB -0.118 36.991 38.000 -1.485 0.000 1.057 104 I HN 0.280 nan 8.210 nan 0.000 0.413 105 F N 0.084 119.932 119.950 -0.171 0.000 2.663 105 F HA 0.093 4.619 4.527 -0.002 0.000 0.299 105 F C 0.724 176.518 175.800 -0.009 0.000 1.143 105 F CA -0.177 57.806 58.000 -0.028 0.000 1.387 105 F CB -0.549 38.510 39.000 0.099 0.000 1.019 105 F HN -0.066 nan 8.300 nan 0.000 0.523 106 D N 1.503 121.941 120.400 0.064 0.000 2.885 106 D HA 0.176 4.815 4.640 -0.002 0.000 0.234 106 D C 0.101 176.402 176.300 0.003 0.000 1.129 106 D CA 0.550 54.575 54.000 0.042 0.000 0.991 106 D CB 0.038 40.856 40.800 0.031 0.000 1.137 106 D HN 0.243 nan 8.370 nan 0.000 0.459 107 L N -0.361 120.881 121.223 0.032 0.000 2.928 107 L HA 0.096 4.435 4.340 -0.002 0.000 0.318 107 L C -0.466 176.406 176.870 0.004 0.000 1.305 107 L CA -0.398 54.443 54.840 0.002 0.000 0.756 107 L CB 1.081 43.125 42.059 -0.026 0.000 1.155 107 L HN -0.197 nan 8.230 nan 0.000 0.561 108 V N -0.049 119.864 119.914 -0.002 0.000 3.964 108 V HA -0.214 3.905 4.120 -0.002 0.000 0.444 108 V C 0.401 176.442 176.094 -0.088 0.000 0.680 108 V CA 1.048 63.324 62.300 -0.040 0.000 1.854 108 V CB -1.016 30.777 31.823 -0.051 0.000 2.264 108 V HN 0.682 nan 8.190 nan 0.000 0.491 109 S N 5.587 121.234 115.700 -0.089 0.000 2.480 109 S HA 0.856 5.325 4.470 -0.002 0.000 0.286 109 S C -0.317 174.150 174.600 -0.221 0.000 1.180 109 S CA -0.599 57.488 58.200 -0.188 0.000 1.075 109 S CB 0.950 64.043 63.200 -0.178 0.000 0.996 109 S HN 0.574 nan 8.310 nan 0.000 0.487 110 L N 3.100 124.128 121.223 -0.326 0.000 2.230 110 L HA 0.702 5.041 4.340 -0.002 0.000 0.255 110 L C -0.566 176.198 176.870 -0.178 0.000 1.039 110 L CA -1.338 53.347 54.840 -0.259 0.000 0.846 110 L CB 1.480 43.326 42.059 -0.354 0.000 1.419 110 L HN 0.437 nan 8.230 nan 0.000 0.435 111 K N 0.960 121.349 120.400 -0.017 0.000 2.292 111 K HA 0.640 4.959 4.320 -0.002 0.000 0.257 111 K C -0.697 176.001 176.600 0.163 0.000 0.940 111 K CA -0.495 55.810 56.287 0.031 0.000 0.811 111 K CB 2.123 34.613 32.500 -0.017 0.000 1.120 111 K HN 0.665 nan 8.250 nan 0.000 0.428 112 A N 2.813 125.713 122.820 0.133 0.000 2.445 112 A HA 0.201 4.520 4.320 -0.002 0.000 0.242 112 A C 1.080 178.651 177.584 -0.022 0.000 1.075 112 A CA -0.203 51.855 52.037 0.036 0.000 0.777 112 A CB 0.115 19.105 19.000 -0.017 0.000 1.013 112 A HN 0.680 nan 8.150 nan 0.000 0.493 113 L N 0.988 122.171 121.223 -0.066 0.000 2.095 113 L HA 0.021 4.359 4.340 -0.002 0.000 0.204 113 L C 0.564 177.405 176.870 -0.048 0.000 1.080 113 L CA 0.954 55.763 54.840 -0.051 0.000 0.759 113 L CB -0.719 41.303 42.059 -0.063 0.000 0.914 113 L HN 0.652 nan 8.230 nan 0.000 0.439 114 D N -0.091 120.274 120.400 -0.059 0.000 2.378 114 D HA 0.363 5.002 4.640 -0.002 0.000 0.238 114 D C 0.491 176.766 176.300 -0.041 0.000 1.180 114 D CA 0.616 54.587 54.000 -0.048 0.000 0.895 114 D CB 0.538 41.307 40.800 -0.051 0.000 1.192 114 D HN 0.158 nan 8.370 nan 0.000 0.438 115 G N -0.704 108.077 108.800 -0.032 0.000 2.434 115 G HA2 0.528 4.487 3.960 -0.002 0.000 0.330 115 G HA3 0.528 4.487 3.960 -0.002 0.000 0.330 115 G C -0.914 173.971 174.900 -0.025 0.000 1.155 115 G CA -0.648 44.434 45.100 -0.030 0.000 0.917 115 G HN 0.341 nan 8.290 nan 0.000 0.493 116 V N 1.531 121.429 119.914 -0.027 0.000 2.384 116 V HA 0.305 4.424 4.120 -0.002 0.000 0.287 116 V C 0.670 176.769 176.094 0.009 0.000 1.020 116 V CA -0.527 61.769 62.300 -0.007 0.000 0.850 116 V CB 1.180 32.991 31.823 -0.021 0.000 0.987 116 V HN 0.678 nan 8.190 nan 0.000 0.436 117 L N 5.925 127.159 121.223 0.018 0.000 2.349 117 L HA 0.495 4.834 4.340 -0.002 0.000 0.200 117 L C -1.434 175.453 176.870 0.029 0.000 1.064 117 L CA 0.856 55.708 54.840 0.020 0.000 0.821 117 L CB -0.283 41.782 42.059 0.011 0.000 1.027 117 L HN 0.527 nan 8.230 nan 0.000 0.476 118 P HA 0.216 nan 4.420 nan 0.000 0.268 118 P C -1.391 175.894 177.300 -0.025 0.000 1.485 118 P CA 0.323 63.422 63.100 -0.002 0.000 1.102 118 P CB -0.064 31.622 31.700 -0.025 0.000 1.501 119 D N 1.595 122.018 120.400 0.038 0.000 2.980 119 D HA 0.234 4.873 4.640 -0.002 0.000 0.333 119 D C 0.914 177.369 176.300 0.257 0.000 1.356 119 D CA -0.164 53.898 54.000 0.103 0.000 0.847 119 D CB 0.261 41.145 40.800 0.140 0.000 1.122 119 D HN 0.234 nan 8.370 nan 0.000 0.475 120 G N -0.013 108.866 108.800 0.130 0.000 2.467 120 G HA2 0.431 4.389 3.960 -0.002 0.000 0.257 120 G HA3 0.431 4.389 3.960 -0.002 0.000 0.257 120 G C 0.251 175.226 174.900 0.125 0.000 1.227 120 G CA -0.415 44.754 45.100 0.113 0.000 0.835 120 G HN 0.256 nan 8.290 nan 0.000 0.556 121 V N -0.305 119.652 119.914 0.072 0.000 3.814 121 V HA -0.121 3.998 4.120 -0.002 0.000 0.480 121 V C 0.355 176.423 176.094 -0.043 0.000 0.682 121 V CA 1.106 63.421 62.300 0.026 0.000 1.959 121 V CB -1.743 30.102 31.823 0.038 0.000 2.372 121 V HN 1.234 nan 8.190 nan 0.000 0.501 122 S N 2.640 118.255 115.700 -0.141 0.000 2.540 122 S HA 0.761 5.230 4.470 -0.002 0.000 0.275 122 S C -1.351 173.122 174.600 -0.213 0.000 1.123 122 S CA -0.304 57.689 58.200 -0.346 0.000 0.907 122 S CB 2.256 65.018 63.200 -0.730 0.000 1.081 122 S HN 1.057 nan 8.310 nan 0.000 0.476 123 D N 2.236 122.512 120.400 -0.206 0.000 2.890 123 D HA 0.544 5.183 4.640 -0.002 0.000 0.233 123 D C -0.384 175.819 176.300 -0.163 0.000 1.306 123 D CA -0.339 53.575 54.000 -0.143 0.000 0.929 123 D CB 1.784 42.529 40.800 -0.092 0.000 1.512 123 D HN 0.550 nan 8.370 nan 0.000 0.568 124 A N 2.623 125.366 122.820 -0.128 0.000 2.797 124 A HA 0.274 4.593 4.320 -0.002 0.000 0.287 124 A C 1.362 178.886 177.584 -0.100 0.000 1.369 124 A CA 0.346 52.318 52.037 -0.109 0.000 0.968 124 A CB -0.506 18.451 19.000 -0.072 0.000 1.069 124 A HN 0.441 nan 8.150 nan 0.000 0.571 125 S N -0.489 115.134 115.700 -0.128 0.000 2.458 125 S HA 0.102 4.571 4.470 -0.002 0.000 0.223 125 S C 0.895 175.415 174.600 -0.133 0.000 1.019 125 S CA -0.080 58.054 58.200 -0.110 0.000 0.937 125 S CB 0.053 63.195 63.200 -0.097 0.000 0.788 125 S HN 0.432 nan 8.310 nan 0.000 0.511 126 R N 1.623 121.988 120.500 -0.223 0.000 2.308 126 R HA 0.555 4.893 4.340 -0.002 0.000 0.305 126 R C 0.191 176.418 176.300 -0.122 0.000 1.053 126 R CA 0.170 56.129 56.100 -0.234 0.000 0.957 126 R CB 0.686 30.669 30.300 -0.527 0.000 1.022 126 R HN 0.336 nan 8.270 nan 0.000 0.461 127 T N -0.833 113.690 114.554 -0.051 0.000 3.313 127 T HA 0.012 4.361 4.350 -0.002 0.000 0.266 127 T C 1.581 176.297 174.700 0.027 0.000 0.987 127 T CA 0.069 62.163 62.100 -0.009 0.000 1.086 127 T CB 0.109 68.975 68.868 -0.004 0.000 1.159 127 T HN 0.359 nan 8.240 nan 0.000 0.450 128 S N 2.162 117.891 115.700 0.049 0.000 2.402 128 S HA 0.173 4.642 4.470 -0.002 0.000 0.229 128 S C 1.574 176.261 174.600 0.145 0.000 1.021 128 S CA 0.671 58.924 58.200 0.088 0.000 0.974 128 S CB -0.301 62.953 63.200 0.090 0.000 0.800 128 S HN 0.594 nan 8.310 nan 0.000 0.484 129 A N 1.627 124.550 122.820 0.172 0.000 3.048 129 A HA 0.289 4.607 4.320 -0.002 0.000 0.264 129 A C 0.529 178.082 177.584 -0.052 0.000 1.796 129 A CA -0.178 52.000 52.037 0.236 0.000 1.445 129 A CB -0.423 18.836 19.000 0.432 0.000 1.074 129 A HN 0.281 nan 8.150 nan 0.000 0.621 130 D N -0.153 120.243 120.400 -0.007 0.000 3.300 130 D HA 0.044 4.683 4.640 -0.002 0.000 0.214 130 D C 1.080 177.399 176.300 0.033 0.000 1.227 130 D CA 0.169 54.184 54.000 0.025 0.000 1.341 130 D CB 0.198 41.037 40.800 0.065 0.000 0.921 130 D HN 0.215 nan 8.370 nan 0.000 0.175 131 D N -0.872 119.580 120.400 0.086 0.000 2.350 131 D HA -0.051 4.587 4.640 -0.002 0.000 0.216 131 D C 1.418 177.856 176.300 0.230 0.000 0.968 131 D CA 0.823 54.907 54.000 0.140 0.000 0.894 131 D CB 0.203 41.066 40.800 0.105 0.000 0.909 131 D HN -0.015 nan 8.370 nan 0.000 0.520 132 K N -0.524 119.990 120.400 0.190 0.000 2.026 132 K HA -0.052 4.267 4.320 -0.002 0.000 0.208 132 K C 1.483 178.274 176.600 0.318 0.000 1.048 132 K CA 1.599 58.049 56.287 0.271 0.000 0.929 132 K CB -0.146 32.567 32.500 0.355 0.000 0.713 132 K HN 0.438 nan 8.250 nan 0.000 0.439 133 W N -2.828 118.550 121.300 0.130 0.000 2.804 133 W HA 0.234 4.893 4.660 -0.002 0.000 0.205 133 W C 0.966 177.593 176.519 0.180 0.000 0.994 133 W CA -0.358 57.044 57.345 0.095 0.000 1.269 133 W CB -0.593 28.889 29.460 0.037 0.000 0.761 133 W HN -0.077 nan 8.180 nan 0.000 0.745 134 L N 3.501 124.405 121.223 -0.532 0.000 2.017 134 L HA 0.043 4.382 4.340 -0.002 0.000 0.208 134 L C -0.578 176.375 176.870 0.137 0.000 1.073 134 L CA 2.447 57.033 54.840 -0.422 0.000 0.745 134 L CB -1.710 40.012 42.059 -0.560 0.000 0.894 134 L HN -0.282 nan 8.230 nan 0.000 0.432 135 P HA -0.119 nan 4.420 nan 0.000 0.218 135 P C 2.114 179.682 177.300 0.448 0.000 1.152 135 P CA 1.070 64.437 63.100 0.446 0.000 0.826 135 P CB -0.070 31.868 31.700 0.397 0.000 0.790 136 L N -1.827 119.646 121.223 0.418 0.000 2.079 136 L HA -0.203 4.135 4.340 -0.002 0.000 0.210 136 L C 2.401 179.443 176.870 0.288 0.000 1.081 136 L CA 1.689 56.697 54.840 0.281 0.000 0.752 136 L CB -0.728 41.301 42.059 -0.050 0.000 0.896 136 L HN -0.117 nan 8.230 nan 0.000 0.433 137 Y N -0.314 120.114 120.300 0.213 0.000 2.373 137 Y HA -0.158 4.391 4.550 -0.002 0.000 0.293 137 Y C 2.110 178.148 175.900 0.229 0.000 1.129 137 Y CA 1.476 59.694 58.100 0.196 0.000 1.226 137 Y CB 0.078 38.667 38.460 0.216 0.000 1.000 137 Y HN 0.164 nan 8.280 nan 0.000 0.549 138 L N -1.559 119.932 121.223 0.447 0.000 2.179 138 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 138 L C 1.890 179.103 176.870 0.572 0.000 1.096 138 L CA 0.288 55.462 54.840 0.556 0.000 0.779 138 L CB -0.399 41.992 42.059 0.554 0.000 0.922 138 L HN 0.180 nan 8.230 nan 0.000 0.443 139 L N -0.002 121.476 121.223 0.425 0.000 2.093 139 L HA -0.040 4.299 4.340 -0.002 0.000 0.208 139 L C 2.464 179.514 176.870 0.299 0.000 1.085 139 L CA 1.754 56.809 54.840 0.357 0.000 0.755 139 L CB -1.168 41.089 42.059 0.329 0.000 0.904 139 L HN 0.172 nan 8.230 nan 0.000 0.435 140 G N -1.716 107.191 108.800 0.179 0.000 2.744 140 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.211 140 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.211 140 G C 1.280 176.166 174.900 -0.023 0.000 1.143 140 G CA -0.021 45.112 45.100 0.055 0.000 0.788 140 G HN 0.220 nan 8.290 nan 0.000 0.534 141 L N -0.492 120.743 121.223 0.020 0.000 2.599 141 L HA 0.275 4.613 4.340 -0.002 0.000 0.230 141 L C 1.868 178.822 176.870 0.141 0.000 1.141 141 L CA 0.126 54.866 54.840 -0.167 0.000 0.877 141 L CB -0.573 41.210 42.059 -0.460 0.000 1.009 141 L HN 0.358 nan 8.230 nan 0.000 0.447 142 Y N -0.205 120.241 120.300 0.243 0.000 2.314 142 Y HA -0.100 4.449 4.550 -0.002 0.000 0.294 142 Y C 2.744 178.734 175.900 0.150 0.000 1.119 142 Y CA 1.294 59.568 58.100 0.290 0.000 1.179 142 Y CB 0.079 38.717 38.460 0.297 0.000 1.025 142 Y HN 0.102 nan 8.280 nan 0.000 0.541 143 R N -0.412 120.180 120.500 0.154 0.000 2.066 143 R HA -0.106 4.233 4.340 -0.002 0.000 0.232 143 R C 1.821 178.114 176.300 -0.012 0.000 1.131 143 R CA 1.934 58.066 56.100 0.053 0.000 0.955 143 R CB -0.461 29.889 30.300 0.083 0.000 0.851 143 R HN 0.293 nan 8.270 nan 0.000 0.432 144 V N 0.178 120.057 119.914 -0.059 0.000 2.667 144 V HA -0.033 4.086 4.120 -0.002 0.000 0.252 144 V C 1.894 177.993 176.094 0.009 0.000 1.065 144 V CA 1.592 63.850 62.300 -0.070 0.000 1.083 144 V CB -0.375 31.274 31.823 -0.289 0.000 0.692 144 V HN 0.551 nan 8.190 nan 0.000 0.468 145 G N 0.026 108.834 108.800 0.013 0.000 3.374 145 G HA2 0.059 4.018 3.960 -0.002 0.000 0.252 145 G HA3 0.059 4.018 3.960 -0.002 0.000 0.252 145 G C 1.041 175.918 174.900 -0.039 0.000 1.326 145 G CA -0.207 44.932 45.100 0.064 0.000 1.133 145 G HN 0.443 nan 8.290 nan 0.000 0.528 146 R N -0.459 120.014 120.500 -0.047 0.000 2.566 146 R HA 0.128 4.466 4.340 -0.002 0.000 0.388 146 R C -0.554 175.744 176.300 -0.003 0.000 0.989 146 R CA 0.027 56.092 56.100 -0.059 0.000 1.164 146 R CB 1.073 31.307 30.300 -0.110 0.000 1.459 146 R HN 0.201 nan 8.270 nan 0.000 0.553 147 T N -0.142 114.432 114.554 0.034 0.000 2.921 147 T HA 0.207 4.555 4.350 -0.002 0.000 0.297 147 T C -0.018 174.759 174.700 0.129 0.000 1.013 147 T CA -0.491 61.675 62.100 0.110 0.000 0.990 147 T CB 2.706 71.691 68.868 0.195 0.000 1.023 147 T HN -0.141 nan 8.240 nan 0.000 0.447 148 Q N 1.719 121.607 119.800 0.146 0.000 2.322 148 Q HA 0.400 4.739 4.340 -0.002 0.000 0.250 148 Q C 0.415 176.603 176.000 0.312 0.000 0.853 148 Q CA 0.230 56.125 55.803 0.153 0.000 0.951 148 Q CB 0.508 29.269 28.738 0.038 0.000 1.114 148 Q HN 0.710 nan 8.270 nan 0.000 0.523 149 M N 2.093 121.815 119.600 0.202 0.000 2.217 149 M HA 0.272 4.751 4.480 -0.002 0.000 0.354 149 M C -2.025 174.283 176.300 0.013 0.000 1.225 149 M CA -2.090 53.273 55.300 0.105 0.000 1.137 149 M CB 0.917 33.545 32.600 0.047 0.000 1.576 149 M HN -0.134 nan 8.290 nan 0.000 0.461 150 P HA -0.105 nan 4.420 nan 0.000 0.235 150 P C -0.694 176.419 177.300 -0.311 0.000 1.080 150 P CA 1.044 63.932 63.100 -0.353 0.000 1.096 150 P CB -0.020 31.565 31.700 -0.192 0.000 1.085 151 E N 1.918 121.856 120.200 -0.436 0.000 2.537 151 E HA -0.071 4.278 4.350 -0.002 0.000 0.191 151 E C 0.801 177.311 176.600 -0.150 0.000 0.987 151 E CA 0.044 56.325 56.400 -0.198 0.000 1.607 151 E CB -0.092 29.574 29.700 -0.058 0.000 2.499 151 E HN 0.358 nan 8.360 nan 0.000 1.073 152 Y N 0.257 120.565 120.300 0.013 0.000 2.574 152 Y HA 0.164 4.713 4.550 -0.002 0.000 0.294 152 Y C 1.977 177.883 175.900 0.011 0.000 1.142 152 Y CA 0.405 58.514 58.100 0.015 0.000 1.314 152 Y CB -0.513 37.974 38.460 0.045 0.000 0.991 152 Y HN -0.116 nan 8.280 nan 0.000 0.555 153 R N 1.533 121.946 120.500 -0.144 0.000 2.115 153 R HA -0.094 4.245 4.340 -0.002 0.000 0.230 153 R C 1.223 177.512 176.300 -0.018 0.000 1.111 153 R CA 1.270 57.335 56.100 -0.057 0.000 0.976 153 R CB 0.025 30.236 30.300 -0.148 0.000 0.870 153 R HN 0.353 nan 8.270 nan 0.000 0.445 154 K N -0.172 120.209 120.400 -0.033 0.000 2.305 154 K HA 0.040 4.359 4.320 -0.002 0.000 0.199 154 K C 1.970 178.585 176.600 0.024 0.000 1.047 154 K CA 0.633 56.917 56.287 -0.004 0.000 0.976 154 K CB 0.221 32.712 32.500 -0.015 0.000 0.765 154 K HN -0.040 nan 8.250 nan 0.000 0.474 155 K N 0.485 120.908 120.400 0.038 0.000 2.116 155 K HA -0.003 4.315 4.320 -0.002 0.000 0.203 155 K C 1.973 178.588 176.600 0.026 0.000 1.052 155 K CA 0.713 57.027 56.287 0.044 0.000 0.952 155 K CB -0.124 32.414 32.500 0.064 0.000 0.729 155 K HN 0.147 nan 8.250 nan 0.000 0.446 156 L N 1.006 122.251 121.223 0.037 0.000 2.291 156 L HA 0.005 4.344 4.340 -0.002 0.000 0.214 156 L C 2.435 179.353 176.870 0.079 0.000 1.120 156 L CA 0.574 55.430 54.840 0.026 0.000 0.799 156 L CB -0.049 42.052 42.059 0.070 0.000 0.925 156 L HN 0.134 nan 8.230 nan 0.000 0.446 157 M N -0.965 118.677 119.600 0.070 0.000 2.254 157 M HA -0.183 4.296 4.480 -0.002 0.000 0.265 157 M C 1.339 177.679 176.300 0.068 0.000 1.066 157 M CA 1.555 56.901 55.300 0.076 0.000 1.123 157 M CB -0.107 32.523 32.600 0.050 0.000 1.388 157 M HN 0.240 nan 8.290 nan 0.000 0.425 158 D N -0.151 120.284 120.400 0.058 0.000 2.183 158 D HA -0.054 4.585 4.640 -0.002 0.000 0.203 158 D C 1.815 178.152 176.300 0.061 0.000 0.969 158 D CA 1.482 55.522 54.000 0.067 0.000 0.842 158 D CB -0.292 40.559 40.800 0.085 0.000 0.957 158 D HN 0.553 nan 8.370 nan 0.000 0.484 159 G N 0.383 109.211 108.800 0.048 0.000 2.572 159 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.216 159 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.216 159 G C 1.646 176.624 174.900 0.130 0.000 1.133 159 G CA -0.066 45.062 45.100 0.048 0.000 0.791 159 G HN 0.227 nan 8.290 nan 0.000 0.538 160 L N 0.676 121.977 121.223 0.130 0.000 2.492 160 L HA 0.045 4.384 4.340 -0.002 0.000 0.223 160 L C 2.761 179.643 176.870 0.019 0.000 1.132 160 L CA 0.656 55.560 54.840 0.106 0.000 0.850 160 L CB -0.145 41.998 42.059 0.140 0.000 0.966 160 L HN 0.100 nan 8.230 nan 0.000 0.454 161 T N -0.967 113.588 114.554 0.001 0.000 2.857 161 T HA -0.089 4.260 4.350 -0.002 0.000 0.266 161 T C 1.600 176.243 174.700 -0.095 0.000 1.048 161 T CA 1.055 63.124 62.100 -0.051 0.000 1.139 161 T CB -0.135 68.694 68.868 -0.065 0.000 0.874 161 T HN 0.377 nan 8.240 nan 0.000 0.455 162 N N 0.761 119.405 118.700 -0.094 0.000 2.424 162 N HA 0.026 4.765 4.740 -0.002 0.000 0.178 162 N C 1.892 177.368 175.510 -0.056 0.000 1.060 162 N CA 0.248 53.227 53.050 -0.118 0.000 0.901 162 N CB 0.073 38.468 38.487 -0.152 0.000 0.979 162 N HN 0.391 nan 8.380 nan 0.000 0.451 163 Q N 0.452 120.234 119.800 -0.030 0.000 2.084 163 Q HA -0.034 4.304 4.340 -0.002 0.000 0.202 163 Q C 1.393 177.292 176.000 -0.168 0.000 0.978 163 Q CA 0.924 56.678 55.803 -0.082 0.000 0.844 163 Q CB -0.161 28.497 28.738 -0.135 0.000 0.898 163 Q HN 0.396 nan 8.270 nan 0.000 0.426 164 C N 1.151 120.368 119.300 -0.138 0.000 2.396 164 C HA 0.211 4.669 4.460 -0.002 0.000 0.334 164 C C 1.772 176.702 174.990 -0.099 0.000 1.313 164 C CA -0.550 58.385 59.018 -0.139 0.000 1.719 164 C CB -0.988 26.681 27.740 -0.119 0.000 1.893 164 C HN 0.323 nan 8.230 nan 0.000 0.589 165 K N 1.465 121.815 120.400 -0.085 0.000 2.305 165 K HA 0.053 4.372 4.320 -0.002 0.000 0.199 165 K C 1.848 178.423 176.600 -0.041 0.000 1.047 165 K CA 0.977 57.228 56.287 -0.061 0.000 0.976 165 K CB 0.111 32.576 32.500 -0.059 0.000 0.765 165 K HN 0.601 nan 8.250 nan 0.000 0.474 166 M N -1.589 117.985 119.600 -0.043 0.000 1.904 166 M HA 0.276 4.755 4.480 -0.002 0.000 0.203 166 M C 0.522 176.788 176.300 -0.056 0.000 1.379 166 M CA 0.353 55.638 55.300 -0.025 0.000 0.949 166 M CB 0.267 32.881 32.600 0.023 0.000 1.612 166 M HN -0.214 nan 8.290 nan 0.000 0.585 167 I N 2.267 122.771 120.570 -0.110 0.000 2.822 167 I HA 0.358 4.526 4.170 -0.002 0.000 0.312 167 I C 0.226 176.173 176.117 -0.282 0.000 1.011 167 I CA -0.955 60.234 61.300 -0.185 0.000 1.105 167 I CB 1.039 38.908 38.000 -0.218 0.000 1.291 167 I HN 0.138 nan 8.210 nan 0.000 0.474 168 N N 2.226 120.759 118.700 -0.278 0.000 2.267 168 N HA 0.004 4.743 4.740 -0.002 0.000 0.226 168 N C -0.549 174.714 175.510 -0.412 0.000 1.314 168 N CA 0.058 52.938 53.050 -0.282 0.000 0.887 168 N CB 0.235 38.589 38.487 -0.221 0.000 1.120 168 N HN 0.504 nan 8.380 nan 0.000 0.440 169 E N 1.115 121.097 120.200 -0.364 0.000 2.265 169 E HA 0.053 4.401 4.350 -0.002 0.000 0.272 169 E C -0.264 175.893 176.600 -0.738 0.000 1.067 169 E CA 0.251 56.366 56.400 -0.476 0.000 0.900 169 E CB 0.353 29.853 29.700 -0.334 0.000 1.017 169 E HN 0.262 nan 8.360 nan 0.000 0.431 170 Q N 2.499 121.762 119.800 -0.896 0.000 2.372 170 Q HA 0.461 4.800 4.340 -0.002 0.000 0.273 170 Q C -1.102 174.337 176.000 -0.934 0.000 1.078 170 Q CA -0.765 54.471 55.803 -0.945 0.000 0.806 170 Q CB 1.756 30.045 28.738 -0.748 0.000 1.332 170 Q HN 0.421 nan 8.270 nan 0.000 0.435 171 F N -0.164 119.673 119.950 -0.188 0.000 2.538 171 F HA 0.429 4.955 4.527 -0.001 0.000 0.325 171 F C 1.031 176.733 175.800 -0.162 0.000 1.066 171 F CA -0.609 57.296 58.000 -0.158 0.000 0.946 171 F CB 1.728 40.703 39.000 -0.042 0.000 1.199 171 F HN 0.569 nan 8.300 nan 0.000 0.473 172 E N 0.130 120.343 120.200 0.022 0.000 2.520 172 E HA 0.179 4.527 4.350 -0.002 0.000 0.201 172 E C -2.205 174.462 176.600 0.111 0.000 0.894 172 E CA -0.302 56.099 56.400 0.001 0.000 1.161 172 E CB -0.156 29.488 29.700 -0.093 0.000 1.137 172 E HN 0.313 nan 8.360 nan 0.000 0.510 173 P HA 0.101 nan 4.420 nan 0.000 0.276 173 P C -0.436 176.969 177.300 0.174 0.000 1.244 173 P CA -0.024 63.215 63.100 0.232 0.000 0.801 173 P CB 0.594 32.513 31.700 0.364 0.000 1.006 174 L N 0.985 122.288 121.223 0.134 0.000 2.483 174 L HA 0.026 4.365 4.340 -0.002 0.000 0.276 174 L C 1.722 178.639 176.870 0.078 0.000 1.213 174 L CA -0.263 54.623 54.840 0.078 0.000 0.843 174 L CB 0.011 42.094 42.059 0.040 0.000 1.107 174 L HN 0.211 nan 8.230 nan 0.000 0.487 175 V N 1.738 121.678 119.914 0.043 0.000 2.341 175 V HA -0.036 4.083 4.120 -0.002 0.000 0.240 175 V C -0.506 175.613 176.094 0.041 0.000 1.035 175 V CA 1.070 63.392 62.300 0.036 0.000 1.033 175 V CB -1.568 30.248 31.823 -0.012 0.000 0.678 175 V HN 0.808 nan 8.190 nan 0.000 0.464 176 P HA -0.006 nan 4.420 nan 0.000 0.211 176 P C 1.423 178.728 177.300 0.008 0.000 1.188 176 P CA 1.172 64.282 63.100 0.018 0.000 0.904 176 P CB 0.116 31.820 31.700 0.006 0.000 0.765 177 E N -0.723 119.470 120.200 -0.012 0.000 2.251 177 E HA 0.118 4.467 4.350 -0.002 0.000 0.194 177 E C 1.275 177.826 176.600 -0.081 0.000 0.964 177 E CA 0.155 56.533 56.400 -0.038 0.000 0.868 177 E CB -0.361 29.320 29.700 -0.032 0.000 0.828 177 E HN 0.102 nan 8.360 nan 0.000 0.481 178 G N 1.400 110.158 108.800 -0.070 0.000 2.924 178 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.273 178 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.273 178 G C 0.480 175.236 174.900 -0.240 0.000 0.734 178 G CA -0.084 44.942 45.100 -0.124 0.000 2.065 178 G HN 0.075 nan 8.290 nan 0.000 0.580 179 R N 0.083 120.347 120.500 -0.392 0.000 2.412 179 R HA 0.100 4.439 4.340 -0.002 0.000 0.212 179 R C 0.668 176.375 176.300 -0.989 0.000 0.878 179 R CA -0.135 55.580 56.100 -0.643 0.000 1.022 179 R CB 0.616 30.670 30.300 -0.410 0.000 1.265 179 R HN 0.223 nan 8.270 nan 0.000 0.620 180 D N 1.298 121.316 120.400 -0.636 0.000 2.339 180 D HA 0.014 4.653 4.640 -0.002 0.000 0.217 180 D C 1.630 177.616 176.300 -0.523 0.000 1.050 180 D CA 0.432 54.123 54.000 -0.515 0.000 0.856 180 D CB 0.312 40.947 40.800 -0.274 0.000 0.922 180 D HN 0.340 nan 8.370 nan 0.000 0.518 181 I N -1.922 118.258 120.570 -0.649 0.000 2.916 181 I HA -0.110 4.059 4.170 -0.002 0.000 0.267 181 I C 1.154 176.994 176.117 -0.462 0.000 1.263 181 I CA 0.917 61.987 61.300 -0.383 0.000 1.471 181 I CB -0.530 37.347 38.000 -0.205 0.000 1.089 181 I HN -0.152 nan 8.210 nan 0.000 0.468 182 F N -1.489 118.125 119.950 -0.559 0.000 2.817 182 F HA 0.436 4.961 4.527 -0.002 0.000 0.333 182 F C 1.365 176.833 175.800 -0.554 0.000 1.085 182 F CA -0.648 56.650 58.000 -1.170 0.000 1.170 182 F CB -0.875 37.360 39.000 -1.275 0.000 1.066 182 F HN -0.162 nan 8.300 nan 0.000 0.564 183 D N 1.561 121.780 120.400 -0.302 0.000 2.144 183 D HA -0.055 4.584 4.640 -0.002 0.000 0.200 183 D C 2.095 178.403 176.300 0.013 0.000 0.978 183 D CA 1.471 55.403 54.000 -0.113 0.000 0.833 183 D CB 0.245 40.934 40.800 -0.185 0.000 0.961 183 D HN 0.265 nan 8.370 nan 0.000 0.470 184 V N 0.220 120.157 119.914 0.039 0.000 3.646 184 V HA -0.054 4.065 4.120 -0.002 0.000 0.277 184 V C 1.622 177.881 176.094 0.274 0.000 1.274 184 V CA 0.037 62.413 62.300 0.127 0.000 1.164 184 V CB -0.664 31.209 31.823 0.084 0.000 0.926 184 V HN 0.163 nan 8.190 nan 0.000 0.442 185 W N 1.811 123.109 121.300 -0.003 0.000 2.381 185 W HA 0.092 4.752 4.660 -0.001 0.000 0.301 185 W C 2.413 178.977 176.519 0.075 0.000 1.205 185 W CA 0.962 58.259 57.345 -0.080 0.000 1.285 185 W CB -1.139 28.181 29.460 -0.235 0.000 1.133 185 W HN 0.342 nan 8.180 nan 0.000 0.521 186 G N 0.133 109.208 108.800 0.458 0.000 2.916 186 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.205 186 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.205 186 G C 1.296 176.392 174.900 0.326 0.000 1.163 186 G CA 0.338 45.737 45.100 0.499 0.000 0.821 186 G HN 0.159 nan 8.290 nan 0.000 0.515 187 N N 0.254 119.099 118.700 0.242 0.000 2.409 187 N HA -0.016 4.723 4.740 -0.002 0.000 0.174 187 N C 0.040 175.641 175.510 0.152 0.000 1.037 187 N CA 0.158 53.308 53.050 0.167 0.000 0.898 187 N CB 0.202 38.761 38.487 0.119 0.000 1.010 187 N HN 0.211 nan 8.380 nan 0.000 0.445 188 D N 0.414 120.912 120.400 0.164 0.000 2.339 188 D HA 0.078 4.716 4.640 -0.002 0.000 0.256 188 D C 1.029 177.438 176.300 0.182 0.000 1.214 188 D CA -0.017 54.066 54.000 0.139 0.000 0.877 188 D CB 0.849 41.709 40.800 0.100 0.000 1.111 188 D HN 0.074 nan 8.370 nan 0.000 0.478 189 S N 3.370 119.153 115.700 0.139 0.000 2.447 189 S HA -0.161 4.308 4.470 -0.002 0.000 0.233 189 S C 1.488 176.173 174.600 0.142 0.000 1.006 189 S CA 0.355 58.637 58.200 0.136 0.000 0.957 189 S CB -0.086 63.183 63.200 0.115 0.000 0.773 189 S HN 0.460 nan 8.310 nan 0.000 0.507 190 N N 1.104 119.896 118.700 0.154 0.000 2.142 190 N HA -0.056 4.682 4.740 -0.002 0.000 0.186 190 N C 1.441 177.039 175.510 0.148 0.000 1.023 190 N CA 1.413 54.552 53.050 0.149 0.000 0.852 190 N CB -0.666 37.904 38.487 0.137 0.000 0.998 190 N HN 0.600 nan 8.380 nan 0.000 0.424 191 Y N 2.195 122.524 120.300 0.049 0.000 2.181 191 Y HA -0.203 4.346 4.550 -0.002 0.000 0.288 191 Y C 2.604 178.520 175.900 0.028 0.000 1.146 191 Y CA 2.112 60.240 58.100 0.047 0.000 1.164 191 Y CB -0.755 37.734 38.460 0.048 0.000 0.982 191 Y HN 0.170 nan 8.280 nan 0.000 0.515 192 T N -2.110 112.437 114.554 -0.012 0.000 2.788 192 T HA -0.182 4.166 4.350 -0.002 0.000 0.268 192 T C 1.840 176.365 174.700 -0.291 0.000 1.044 192 T CA 1.698 63.678 62.100 -0.200 0.000 1.139 192 T CB -0.377 68.496 68.868 0.008 0.000 0.867 192 T HN 0.309 nan 8.240 nan 0.000 0.454 193 K N 0.528 120.861 120.400 -0.112 0.000 2.097 193 K HA 0.151 4.469 4.320 -0.002 0.000 0.205 193 K C 2.214 178.819 176.600 0.009 0.000 1.050 193 K CA 1.219 57.492 56.287 -0.022 0.000 0.938 193 K CB -0.312 32.298 32.500 0.183 0.000 0.718 193 K HN 0.424 nan 8.250 nan 0.000 0.442 194 I N 0.179 120.745 120.570 -0.006 0.000 2.163 194 I HA -0.266 3.902 4.170 -0.002 0.000 0.240 194 I C 2.123 178.173 176.117 -0.112 0.000 1.081 194 I CA 0.948 62.297 61.300 0.082 0.000 1.353 194 I CB -0.311 37.779 38.000 0.150 0.000 1.054 194 I HN -0.094 nan 8.210 nan 0.000 0.407 195 V N 1.244 120.956 119.914 -0.335 0.000 2.324 195 V HA -0.354 3.765 4.120 -0.002 0.000 0.250 195 V C 2.696 178.575 176.094 -0.357 0.000 1.060 195 V CA 2.214 64.274 62.300 -0.400 0.000 1.042 195 V CB -1.088 30.288 31.823 -0.745 0.000 0.650 195 V HN 0.531 nan 8.190 nan 0.000 0.450 196 A N -0.374 122.141 122.820 -0.508 0.000 1.930 196 A HA -0.009 4.310 4.320 -0.002 0.000 0.217 196 A C 2.381 179.600 177.584 -0.609 0.000 1.175 196 A CA 1.815 53.406 52.037 -0.743 0.000 0.627 196 A CB -0.645 17.577 19.000 -1.297 0.000 0.815 196 A HN 0.574 nan 8.150 nan 0.000 0.443 197 A N -0.551 122.145 122.820 -0.207 0.000 1.969 197 A HA 0.084 4.403 4.320 -0.002 0.000 0.218 197 A C 2.181 179.708 177.584 -0.096 0.000 1.169 197 A CA 1.526 53.587 52.037 0.040 0.000 0.635 197 A CB -0.753 18.315 19.000 0.114 0.000 0.810 197 A HN 0.325 nan 8.150 nan 0.000 0.445 198 V N 0.385 120.225 119.914 -0.123 0.000 2.261 198 V HA -0.277 3.842 4.120 -0.002 0.000 0.246 198 V C 2.347 178.551 176.094 0.184 0.000 1.047 198 V CA 2.551 64.846 62.300 -0.010 0.000 1.015 198 V CB -0.779 31.089 31.823 0.075 0.000 0.642 198 V HN 0.654 nan 8.190 nan 0.000 0.446 199 D N -0.698 119.765 120.400 0.104 0.000 2.097 199 D HA -0.226 4.413 4.640 -0.002 0.000 0.195 199 D C 2.152 178.572 176.300 0.199 0.000 0.989 199 D CA 1.672 55.792 54.000 0.200 0.000 0.827 199 D CB -0.162 40.752 40.800 0.191 0.000 0.966 199 D HN 0.358 nan 8.370 nan 0.000 0.456 200 M N -0.994 118.593 119.600 -0.022 0.000 2.213 200 M HA -0.124 4.354 4.480 -0.002 0.000 0.263 200 M C 1.702 178.154 176.300 0.252 0.000 1.062 200 M CA 1.164 56.532 55.300 0.113 0.000 1.105 200 M CB -0.165 32.425 32.600 -0.017 0.000 1.385 200 M HN 0.121 nan 8.290 nan 0.000 0.417 201 F N 0.378 120.337 119.950 0.014 0.000 2.051 201 F HA -0.168 4.358 4.527 -0.002 0.000 0.296 201 F C 1.252 176.986 175.800 -0.110 0.000 1.122 201 F CA 1.843 59.786 58.000 -0.095 0.000 1.201 201 F CB -0.374 38.343 39.000 -0.471 0.000 0.978 201 F HN 0.092 nan 8.300 nan 0.000 0.472 202 F N -1.058 119.062 119.950 0.283 0.000 2.780 202 F HA 0.020 4.545 4.527 -0.002 0.000 0.299 202 F C 2.180 178.047 175.800 0.111 0.000 1.146 202 F CA 0.881 58.998 58.000 0.195 0.000 1.428 202 F CB -1.118 38.052 39.000 0.282 0.000 1.115 202 F HN 0.136 nan 8.300 nan 0.000 0.583 203 H N -0.357 118.792 119.070 0.132 0.000 2.436 203 H HA -0.116 4.439 4.556 -0.002 0.000 0.294 203 H C 2.198 177.426 175.328 -0.166 0.000 1.048 203 H CA 1.643 57.712 56.048 0.035 0.000 1.353 203 H CB 0.084 29.896 29.762 0.083 0.000 1.414 203 H HN 0.140 nan 8.280 nan 0.000 0.536 204 M N -0.216 119.149 119.600 -0.392 0.000 2.098 204 M HA 0.043 4.522 4.480 -0.002 0.000 0.262 204 M C -0.231 175.556 176.300 -0.854 0.000 1.072 204 M CA 1.368 56.142 55.300 -0.876 0.000 1.133 204 M CB -0.163 31.547 32.600 -1.483 0.000 1.344 204 M HN 0.101 nan 8.290 nan 0.000 0.414 205 F N 1.223 120.921 119.950 -0.419 0.000 2.351 205 F HA 0.317 4.843 4.527 -0.002 0.000 0.362 205 F C 1.105 176.897 175.800 -0.013 0.000 1.131 205 F CA -0.419 57.436 58.000 -0.242 0.000 1.187 205 F CB -0.091 38.709 39.000 -0.332 0.000 1.434 205 F HN 0.079 nan 8.300 nan 0.000 0.553 206 K N 0.941 121.374 120.400 0.056 0.000 2.057 206 K HA -0.041 4.277 4.320 -0.002 0.000 0.206 206 K C 1.181 177.869 176.600 0.147 0.000 1.050 206 K CA 1.016 57.345 56.287 0.071 0.000 0.935 206 K CB 0.111 32.595 32.500 -0.027 0.000 0.715 206 K HN 0.146 nan 8.250 nan 0.000 0.439 207 K N 0.783 121.276 120.400 0.154 0.000 2.681 207 K HA 0.092 4.411 4.320 -0.002 0.000 0.211 207 K C -0.391 176.318 176.600 0.181 0.000 1.075 207 K CA -0.070 56.301 56.287 0.139 0.000 1.141 207 K CB -0.053 32.496 32.500 0.081 0.000 0.896 207 K HN 0.276 nan 8.250 nan 0.000 0.470 208 H N 0.872 120.050 119.070 0.180 0.000 2.679 208 H HA 0.034 4.588 4.556 -0.002 0.000 0.369 208 H C 0.286 175.698 175.328 0.141 0.000 1.178 208 H CA 0.628 56.787 56.048 0.184 0.000 1.419 208 H CB 1.317 31.276 29.762 0.328 0.000 1.458 208 H HN 0.012 nan 8.280 nan 0.000 0.605 209 E N 1.651 121.550 120.200 -0.501 0.000 2.150 209 E HA -0.061 4.288 4.350 -0.002 0.000 0.193 209 E C 1.060 177.659 176.600 -0.002 0.000 0.985 209 E CA 1.057 57.319 56.400 -0.230 0.000 0.814 209 E CB 0.140 29.672 29.700 -0.279 0.000 0.752 209 E HN 0.371 nan 8.360 nan 0.000 0.466 210 C N 0.211 119.627 119.300 0.193 0.000 2.470 210 C HA 0.527 4.986 4.460 -0.002 0.000 0.311 210 C C 1.701 176.588 174.990 -0.171 0.000 1.387 210 C CA -0.398 58.782 59.018 0.270 0.000 1.783 210 C CB -0.956 26.960 27.740 0.295 0.000 2.416 210 C HN 0.406 nan 8.230 nan 0.000 0.558 211 A N 0.977 123.761 122.820 -0.060 0.000 2.169 211 A HA -0.022 4.297 4.320 -0.002 0.000 0.212 211 A C 2.148 179.727 177.584 -0.009 0.000 1.153 211 A CA 1.408 53.337 52.037 -0.180 0.000 0.756 211 A CB -0.308 18.800 19.000 0.180 0.000 0.813 211 A HN 0.659 nan 8.150 nan 0.000 0.471 212 S N -1.318 114.432 115.700 0.083 0.000 2.603 212 S HA 0.033 4.502 4.470 -0.002 0.000 0.229 212 S C 1.161 175.837 174.600 0.126 0.000 0.972 212 S CA 0.295 58.596 58.200 0.169 0.000 0.935 212 S CB -0.873 62.322 63.200 -0.007 0.000 0.769 212 S HN 0.394 nan 8.310 nan 0.000 0.536 213 F N 1.967 121.877 119.950 -0.067 0.000 2.604 213 F HA 0.225 4.751 4.527 -0.002 0.000 0.298 213 F C 2.550 178.406 175.800 0.094 0.000 1.131 213 F CA 0.285 58.279 58.000 -0.010 0.000 1.457 213 F CB -0.109 38.813 39.000 -0.129 0.000 1.095 213 F HN 0.154 nan 8.300 nan 0.000 0.574 214 R N -1.130 119.519 120.500 0.248 0.000 2.237 214 R HA -0.140 4.199 4.340 -0.002 0.000 0.219 214 R C 1.344 177.723 176.300 0.131 0.000 1.080 214 R CA 0.829 57.051 56.100 0.204 0.000 0.995 214 R CB -0.508 29.888 30.300 0.160 0.000 0.875 214 R HN 0.343 nan 8.270 nan 0.000 0.462 215 Y N -0.416 119.932 120.300 0.080 0.000 2.716 215 Y HA -0.102 4.447 4.550 -0.002 0.000 0.302 215 Y C 2.170 178.108 175.900 0.065 0.000 1.160 215 Y CA 0.939 59.073 58.100 0.056 0.000 1.362 215 Y CB 0.114 38.581 38.460 0.012 0.000 0.988 215 Y HN 0.157 nan 8.280 nan 0.000 0.546 216 G N -1.977 106.951 108.800 0.213 0.000 2.748 216 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.204 216 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.204 216 G C 1.310 176.330 174.900 0.201 0.000 1.095 216 G CA 0.691 45.901 45.100 0.184 0.000 0.775 216 G HN 0.356 nan 8.290 nan 0.000 0.531 217 T N -1.781 112.893 114.554 0.202 0.000 3.044 217 T HA 0.287 4.635 4.350 -0.002 0.000 0.260 217 T C 2.002 176.820 174.700 0.196 0.000 1.019 217 T CA -0.202 62.014 62.100 0.193 0.000 0.921 217 T CB 0.340 69.301 68.868 0.156 0.000 1.053 217 T HN 0.090 nan 8.240 nan 0.000 0.533 218 I N 2.485 123.153 120.570 0.162 0.000 2.361 218 I HA -0.141 4.027 4.170 -0.002 0.000 0.251 218 I C 2.371 178.577 176.117 0.148 0.000 1.133 218 I CA 1.227 62.608 61.300 0.135 0.000 1.413 218 I CB 0.056 38.087 38.000 0.052 0.000 1.073 218 I HN 0.285 nan 8.210 nan 0.000 0.424 219 V N -2.197 117.818 119.914 0.168 0.000 2.867 219 V HA -0.181 3.938 4.120 -0.002 0.000 0.260 219 V C 2.270 178.502 176.094 0.230 0.000 1.099 219 V CA 1.831 64.235 62.300 0.173 0.000 1.122 219 V CB -1.130 30.785 31.823 0.154 0.000 0.708 219 V HN 0.492 nan 8.190 nan 0.000 0.490 220 S N 0.374 116.250 115.700 0.293 0.000 2.461 220 S HA -0.021 4.447 4.470 -0.002 0.000 0.228 220 S C 1.365 176.033 174.600 0.114 0.000 1.005 220 S CA 0.071 58.464 58.200 0.321 0.000 0.942 220 S CB -0.436 62.915 63.200 0.252 0.000 0.776 220 S HN 0.751 nan 8.310 nan 0.000 0.514 221 R N -0.070 120.442 120.500 0.021 0.000 2.370 221 R HA 0.203 4.542 4.340 -0.002 0.000 0.309 221 R C -0.423 175.770 176.300 -0.177 0.000 1.059 221 R CA 0.224 56.105 56.100 -0.365 0.000 0.981 221 R CB -0.473 29.690 30.300 -0.228 0.000 0.972 221 R HN 0.330 nan 8.270 nan 0.000 0.437 222 F N 0.540 120.322 119.950 -0.281 0.000 2.871 222 F HA -0.324 4.201 4.527 -0.002 0.000 0.326 222 F C 0.614 176.413 175.800 -0.002 0.000 0.675 222 F CA 1.240 59.165 58.000 -0.126 0.000 1.188 222 F CB -1.361 37.583 39.000 -0.092 0.000 1.567 222 F HN 0.585 nan 8.300 nan 0.000 0.325 223 K N 1.665 122.153 120.400 0.147 0.000 2.489 223 K HA 0.042 4.361 4.320 -0.002 0.000 0.278 223 K C 0.924 177.663 176.600 0.233 0.000 1.000 223 K CA 1.138 57.543 56.287 0.197 0.000 1.012 223 K CB 0.226 32.851 32.500 0.209 0.000 0.903 223 K HN 0.348 nan 8.250 nan 0.000 0.485 224 D N 1.445 122.046 120.400 0.335 0.000 2.876 224 D HA -0.151 4.487 4.640 -0.002 0.000 0.196 224 D C -0.404 176.098 176.300 0.336 0.000 1.014 224 D CA 0.972 55.243 54.000 0.453 0.000 1.012 224 D CB -1.519 39.468 40.800 0.312 0.000 1.080 224 D HN 0.540 nan 8.370 nan 0.000 0.438 225 C N 1.030 120.520 119.300 0.315 0.000 2.513 225 C HA 0.626 5.085 4.460 -0.002 0.000 0.281 225 C C 2.127 177.288 174.990 0.286 0.000 1.501 225 C CA 0.034 59.237 59.018 0.309 0.000 1.749 225 C CB -0.470 27.436 27.740 0.276 0.000 2.955 225 C HN 0.502 nan 8.230 nan 0.000 0.532 226 A N 1.108 124.118 122.820 0.317 0.000 1.933 226 A HA 0.060 4.379 4.320 -0.002 0.000 0.218 226 A C 2.352 180.128 177.584 0.319 0.000 1.175 226 A CA 1.939 54.140 52.037 0.273 0.000 0.628 226 A CB -0.454 18.694 19.000 0.246 0.000 0.814 226 A HN 0.669 nan 8.150 nan 0.000 0.444 227 A N -0.247 122.795 122.820 0.370 0.000 1.978 227 A HA -0.050 4.268 4.320 -0.002 0.000 0.220 227 A C 2.104 179.959 177.584 0.451 0.000 1.170 227 A CA 1.504 53.810 52.037 0.450 0.000 0.636 227 A CB -0.535 18.689 19.000 0.375 0.000 0.810 227 A HN 0.492 nan 8.150 nan 0.000 0.448 228 L N -1.181 120.241 121.223 0.331 0.000 2.156 228 L HA -0.094 4.245 4.340 -0.002 0.000 0.208 228 L C 3.023 180.039 176.870 0.242 0.000 1.095 228 L CA 0.779 55.785 54.840 0.276 0.000 0.770 228 L CB -0.489 41.636 42.059 0.110 0.000 0.914 228 L HN 0.417 nan 8.230 nan 0.000 0.439 229 A N -0.227 122.706 122.820 0.189 0.000 1.930 229 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 229 A C 2.369 180.087 177.584 0.224 0.000 1.175 229 A CA 2.205 54.324 52.037 0.136 0.000 0.627 229 A CB -0.838 18.220 19.000 0.097 0.000 0.815 229 A HN 0.337 nan 8.150 nan 0.000 0.443 230 T N -0.528 114.219 114.554 0.321 0.000 2.684 230 T HA -0.157 4.191 4.350 -0.002 0.000 0.267 230 T C 1.633 176.592 174.700 0.431 0.000 1.036 230 T CA 1.674 63.973 62.100 0.331 0.000 1.148 230 T CB -0.405 68.670 68.868 0.346 0.000 0.863 230 T HN 0.438 nan 8.240 nan 0.000 0.436 231 F N 2.080 122.290 119.950 0.433 0.000 2.102 231 F HA 0.029 4.555 4.527 -0.002 0.000 0.298 231 F C 2.468 178.396 175.800 0.213 0.000 1.105 231 F CA 1.096 59.360 58.000 0.439 0.000 1.239 231 F CB -1.168 38.075 39.000 0.404 0.000 0.991 231 F HN 0.184 nan 8.300 nan 0.000 0.474 232 G N -1.694 107.169 108.800 0.106 0.000 2.422 232 G HA2 -0.356 3.602 3.960 -0.002 0.000 0.218 232 G HA3 -0.356 3.602 3.960 -0.002 0.000 0.218 232 G C 1.554 176.452 174.900 -0.003 0.000 1.146 232 G CA 1.171 46.231 45.100 -0.065 0.000 0.769 232 G HN 0.528 nan 8.290 nan 0.000 0.547 233 H N 0.012 119.074 119.070 -0.014 0.000 2.389 233 H HA 0.177 4.731 4.556 -0.002 0.000 0.299 233 H C 2.358 177.642 175.328 -0.074 0.000 1.081 233 H CA 0.990 57.012 56.048 -0.043 0.000 1.345 233 H CB -0.234 29.510 29.762 -0.030 0.000 1.393 233 H HN 0.240 nan 8.280 nan 0.000 0.520 234 L N -0.791 120.374 121.223 -0.096 0.000 2.056 234 L HA -0.217 4.121 4.340 -0.002 0.000 0.207 234 L C 2.232 178.995 176.870 -0.179 0.000 1.078 234 L CA 1.381 56.114 54.840 -0.179 0.000 0.749 234 L CB -0.404 41.662 42.059 0.012 0.000 0.901 234 L HN 0.485 nan 8.230 nan 0.000 0.433 235 C N -0.309 118.913 119.300 -0.131 0.000 2.432 235 C HA -0.177 4.281 4.460 -0.002 0.000 0.277 235 C C 2.667 177.562 174.990 -0.157 0.000 1.249 235 C CA 0.708 59.640 59.018 -0.143 0.000 1.725 235 C CB -0.669 26.944 27.740 -0.212 0.000 2.028 235 C HN 0.400 nan 8.230 nan 0.000 0.477 236 K N 0.294 120.592 120.400 -0.170 0.000 2.147 236 K HA -0.056 4.263 4.320 -0.002 0.000 0.205 236 K C 1.616 178.091 176.600 -0.208 0.000 1.049 236 K CA 1.007 57.199 56.287 -0.158 0.000 0.936 236 K CB -0.259 32.173 32.500 -0.115 0.000 0.722 236 K HN 0.432 nan 8.250 nan 0.000 0.446 237 I N 0.054 120.435 120.570 -0.314 0.000 2.480 237 I HA -0.182 3.987 4.170 -0.002 0.000 0.251 237 I C 1.752 177.687 176.117 -0.303 0.000 1.124 237 I CA 1.197 62.290 61.300 -0.345 0.000 1.444 237 I CB -0.060 37.635 38.000 -0.510 0.000 1.098 237 I HN 0.261 nan 8.210 nan 0.000 0.428 238 T N -2.411 111.957 114.554 -0.310 0.000 3.067 238 T HA 0.205 4.554 4.350 -0.002 0.000 0.261 238 T C 1.663 176.242 174.700 -0.202 0.000 1.110 238 T CA 0.396 62.308 62.100 -0.313 0.000 1.113 238 T CB -0.321 68.334 68.868 -0.355 0.000 0.917 238 T HN 0.493 nan 8.240 nan 0.000 0.499 239 G N 1.622 110.327 108.800 -0.160 0.000 2.168 239 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.257 239 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.257 239 G C 0.013 174.870 174.900 -0.072 0.000 0.997 239 G CA 0.606 45.640 45.100 -0.110 0.000 0.708 239 G HN 0.586 nan 8.290 nan 0.000 0.520 240 M N 0.566 120.133 119.600 -0.055 0.000 2.613 240 M HA 0.554 5.033 4.480 -0.002 0.000 0.301 240 M C 1.254 177.555 176.300 0.003 0.000 1.205 240 M CA -0.237 55.066 55.300 0.005 0.000 0.950 240 M CB 1.546 34.190 32.600 0.073 0.000 1.585 240 M HN 0.414 nan 8.290 nan 0.000 0.490 241 S N -0.511 115.208 115.700 0.032 0.000 2.634 241 S HA 0.138 4.606 4.470 -0.002 0.000 0.261 241 S C 1.156 175.779 174.600 0.038 0.000 1.271 241 S CA 0.041 58.251 58.200 0.017 0.000 0.985 241 S CB 0.617 63.838 63.200 0.035 0.000 0.968 241 S HN 0.848 nan 8.310 nan 0.000 0.568 242 T N -1.465 113.090 114.554 0.002 0.000 2.867 242 T HA -0.050 4.299 4.350 -0.002 0.000 0.268 242 T C 1.276 176.128 174.700 0.253 0.000 1.057 242 T CA 1.334 63.461 62.100 0.044 0.000 1.136 242 T CB -0.707 68.146 68.868 -0.025 0.000 0.874 242 T HN 0.666 nan 8.240 nan 0.000 0.466 243 E N 1.526 121.827 120.200 0.168 0.000 2.072 243 E HA -0.039 4.310 4.350 -0.002 0.000 0.191 243 E C 2.048 178.757 176.600 0.181 0.000 0.985 243 E CA 1.270 57.768 56.400 0.163 0.000 0.801 243 E CB -0.260 29.504 29.700 0.106 0.000 0.750 243 E HN 0.497 nan 8.360 nan 0.000 0.452 244 D N -0.340 120.171 120.400 0.185 0.000 2.183 244 D HA -0.081 4.557 4.640 -0.002 0.000 0.203 244 D C 1.899 178.405 176.300 0.344 0.000 0.969 244 D CA 0.537 54.676 54.000 0.232 0.000 0.842 244 D CB -0.125 40.803 40.800 0.212 0.000 0.957 244 D HN 0.007 nan 8.370 nan 0.000 0.484 245 V N 0.856 120.989 119.914 0.366 0.000 2.295 245 V HA -0.237 3.881 4.120 -0.002 0.000 0.246 245 V C 2.425 178.808 176.094 0.482 0.000 1.049 245 V CA 1.917 64.514 62.300 0.495 0.000 1.024 245 V CB -0.866 31.305 31.823 0.579 0.000 0.648 245 V HN 0.225 nan 8.190 nan 0.000 0.447 246 T N -1.066 113.734 114.554 0.411 0.000 2.737 246 T HA -0.267 4.082 4.350 -0.002 0.000 0.269 246 T C 1.901 176.683 174.700 0.136 0.000 1.040 246 T CA 2.233 64.480 62.100 0.245 0.000 1.142 246 T CB -0.402 68.581 68.868 0.193 0.000 0.861 246 T HN 0.486 nan 8.240 nan 0.000 0.456 247 T N -0.513 114.120 114.554 0.132 0.000 3.035 247 T HA -0.029 4.320 4.350 -0.002 0.000 0.268 247 T C 0.953 175.587 174.700 -0.110 0.000 1.109 247 T CA 0.587 62.689 62.100 0.003 0.000 1.119 247 T CB -0.288 68.577 68.868 -0.004 0.000 0.900 247 T HN 0.566 nan 8.240 nan 0.000 0.503 248 W N 0.894 122.125 121.300 -0.116 0.000 3.290 248 W HA 0.424 5.083 4.660 -0.002 0.000 0.287 248 W C 0.066 176.469 176.519 -0.192 0.000 1.288 248 W CA -0.695 56.485 57.345 -0.276 0.000 1.725 248 W CB -0.082 28.856 29.460 -0.869 0.000 1.103 248 W HN 0.116 nan 8.180 nan 0.000 0.670 249 I N 1.859 122.397 120.570 -0.053 0.000 2.581 249 I HA -0.112 4.056 4.170 -0.002 0.000 0.285 249 I C 0.853 176.811 176.117 -0.265 0.000 1.129 249 I CA 0.753 61.825 61.300 -0.380 0.000 1.397 249 I CB 0.493 38.288 38.000 -0.342 0.000 1.399 249 I HN -0.090 nan 8.210 nan 0.000 0.537 250 L N 6.399 127.448 121.223 -0.289 0.000 2.906 250 L HA 0.309 4.648 4.340 -0.002 0.000 0.255 250 L C -0.028 176.766 176.870 -0.126 0.000 1.166 250 L CA 0.013 54.770 54.840 -0.137 0.000 0.977 250 L CB -0.300 41.747 42.059 -0.021 0.000 1.313 250 L HN 0.596 nan 8.230 nan 0.000 0.549 251 N N 0.222 118.799 118.700 -0.206 0.000 2.258 251 N HA 0.240 4.979 4.740 -0.002 0.000 0.299 251 N C 0.346 175.784 175.510 -0.120 0.000 1.047 251 N CA -0.472 52.499 53.050 -0.132 0.000 0.814 251 N CB 2.489 40.901 38.487 -0.125 0.000 1.413 251 N HN -0.021 nan 8.380 nan 0.000 0.478 252 R N 1.440 121.897 120.500 -0.072 0.000 2.105 252 R HA -0.147 4.191 4.340 -0.002 0.000 0.239 252 R C 0.717 176.985 176.300 -0.054 0.000 1.135 252 R CA 1.852 57.917 56.100 -0.058 0.000 0.967 252 R CB 0.244 30.521 30.300 -0.037 0.000 0.861 252 R HN 0.543 nan 8.270 nan 0.000 0.442 253 E N -0.518 119.654 120.200 -0.047 0.000 2.150 253 E HA -0.123 4.226 4.350 -0.002 0.000 0.193 253 E C 1.898 178.487 176.600 -0.019 0.000 0.985 253 E CA 1.228 57.610 56.400 -0.029 0.000 0.814 253 E CB 0.052 29.737 29.700 -0.026 0.000 0.752 253 E HN 0.115 nan 8.360 nan 0.000 0.466 254 V N 1.137 121.025 119.914 -0.043 0.000 2.307 254 V HA -0.257 3.862 4.120 -0.002 0.000 0.245 254 V C 2.280 178.337 176.094 -0.062 0.000 1.045 254 V CA 1.749 64.036 62.300 -0.022 0.000 1.024 254 V CB -0.927 30.793 31.823 -0.171 0.000 0.651 254 V HN 0.353 nan 8.190 nan 0.000 0.449 255 A N 0.250 123.007 122.820 -0.104 0.000 1.892 255 A HA -0.305 4.013 4.320 -0.002 0.000 0.218 255 A C 1.986 179.527 177.584 -0.072 0.000 1.188 255 A CA 2.327 54.306 52.037 -0.097 0.000 0.631 255 A CB -0.803 18.143 19.000 -0.090 0.000 0.822 255 A HN 0.535 nan 8.150 nan 0.000 0.447 256 D N -0.425 119.945 120.400 -0.051 0.000 2.123 256 D HA -0.135 4.504 4.640 -0.002 0.000 0.196 256 D C 1.954 178.232 176.300 -0.035 0.000 0.992 256 D CA 1.581 55.560 54.000 -0.035 0.000 0.833 256 D CB -0.390 40.397 40.800 -0.023 0.000 0.954 256 D HN 0.685 nan 8.370 nan 0.000 0.455 257 E N -0.530 119.649 120.200 -0.036 0.000 2.106 257 E HA -0.137 4.211 4.350 -0.002 0.000 0.192 257 E C 1.872 178.398 176.600 -0.124 0.000 0.984 257 E CA 0.519 56.893 56.400 -0.044 0.000 0.806 257 E CB -0.038 29.672 29.700 0.017 0.000 0.750 257 E HN 0.109 nan 8.360 nan 0.000 0.458 258 M N 0.419 119.917 119.600 -0.170 0.000 2.175 258 M HA -0.108 4.371 4.480 -0.002 0.000 0.264 258 M C 1.988 178.203 176.300 -0.142 0.000 1.063 258 M CA 1.247 56.393 55.300 -0.257 0.000 1.119 258 M CB 0.019 32.469 32.600 -0.250 0.000 1.377 258 M HN -0.067 nan 8.290 nan 0.000 0.415 259 V N -0.069 119.796 119.914 -0.081 0.000 2.427 259 V HA -0.265 3.854 4.120 -0.002 0.000 0.248 259 V C 2.402 178.494 176.094 -0.004 0.000 1.051 259 V CA 2.025 64.302 62.300 -0.037 0.000 1.048 259 V CB -0.860 30.946 31.823 -0.028 0.000 0.666 259 V HN 0.605 nan 8.190 nan 0.000 0.456 260 Q N 0.238 120.039 119.800 0.002 0.000 2.030 260 Q HA -0.247 4.092 4.340 -0.002 0.000 0.204 260 Q C 2.224 178.288 176.000 0.108 0.000 0.986 260 Q CA 2.461 58.301 55.803 0.063 0.000 0.843 260 Q CB -0.147 28.602 28.738 0.019 0.000 0.904 260 Q HN 0.792 nan 8.270 nan 0.000 0.420 261 M N -1.925 117.695 119.600 0.033 0.000 2.659 261 M HA 0.093 4.572 4.480 -0.002 0.000 0.243 261 M C 0.446 176.889 176.300 0.240 0.000 1.111 261 M CA 0.667 56.043 55.300 0.128 0.000 1.070 261 M CB 0.380 33.035 32.600 0.092 0.000 1.525 261 M HN 0.049 nan 8.290 nan 0.000 0.517 262 M N 1.864 121.535 119.600 0.118 0.000 2.869 262 M HA 0.414 4.893 4.480 -0.002 0.000 0.338 262 M C -0.389 175.959 176.300 0.079 0.000 1.227 262 M CA -0.351 55.014 55.300 0.108 0.000 0.946 262 M CB -0.100 32.526 32.600 0.045 0.000 1.299 262 M HN 0.305 nan 8.290 nan 0.000 0.518 263 L N 2.023 123.292 121.223 0.076 0.000 2.540 263 L HA -0.005 4.333 4.340 -0.002 0.000 0.276 263 L C -0.829 176.051 176.870 0.015 0.000 1.212 263 L CA -0.534 54.279 54.840 -0.046 0.000 0.893 263 L CB 0.283 42.147 42.059 -0.326 0.000 1.138 263 L HN 0.093 nan 8.230 nan 0.000 0.491 264 P HA -0.130 nan 4.420 nan 0.000 0.217 264 P C 0.638 177.973 177.300 0.057 0.000 1.151 264 P CA 0.944 64.061 63.100 0.028 0.000 0.849 264 P CB 0.261 31.966 31.700 0.008 0.000 0.787 265 G N -0.705 108.134 108.800 0.065 0.000 4.943 265 G HA2 0.157 4.116 3.960 -0.002 0.000 0.315 265 G HA3 0.157 4.116 3.960 -0.002 0.000 0.315 265 G C 0.304 175.353 174.900 0.249 0.000 1.437 265 G CA -0.230 44.945 45.100 0.125 0.000 1.027 265 G HN -0.034 nan 8.290 nan 0.000 0.567 266 Q N 0.371 120.343 119.800 0.286 0.000 2.189 266 Q HA 0.137 4.476 4.340 -0.002 0.000 0.223 266 Q C 0.321 176.585 176.000 0.440 0.000 0.828 266 Q CA -0.183 55.906 55.803 0.476 0.000 0.967 266 Q CB 0.599 29.617 28.738 0.467 0.000 1.139 266 Q HN 0.795 nan 8.270 nan 0.000 0.497 267 E N 0.866 121.179 120.200 0.189 0.000 2.340 267 E HA -0.199 4.150 4.350 -0.002 0.000 0.240 267 E C 0.550 177.208 176.600 0.097 0.000 1.154 267 E CA 0.045 56.467 56.400 0.036 0.000 0.717 267 E CB -0.997 28.564 29.700 -0.232 0.000 1.250 267 E HN 0.200 nan 8.360 nan 0.000 0.386 268 I N 0.784 121.419 120.570 0.108 0.000 2.163 268 I HA -0.185 3.984 4.170 -0.002 0.000 0.240 268 I C 2.125 178.297 176.117 0.091 0.000 1.081 268 I CA 2.146 63.499 61.300 0.088 0.000 1.353 268 I CB -0.967 37.070 38.000 0.062 0.000 1.054 268 I HN 0.277 nan 8.210 nan 0.000 0.407 269 D N 0.575 121.014 120.400 0.066 0.000 2.328 269 D HA -0.055 4.583 4.640 -0.002 0.000 0.226 269 D C 0.916 177.246 176.300 0.050 0.000 1.066 269 D CA -0.011 54.019 54.000 0.051 0.000 0.861 269 D CB -0.365 40.456 40.800 0.035 0.000 0.912 269 D HN 0.197 nan 8.370 nan 0.000 0.521 270 K N 0.293 120.724 120.400 0.050 0.000 2.298 270 K HA 0.398 4.717 4.320 -0.002 0.000 0.280 270 K C 1.067 177.707 176.600 0.068 0.000 1.032 270 K CA -0.194 56.111 56.287 0.031 0.000 0.958 270 K CB 1.227 33.719 32.500 -0.014 0.000 0.978 270 K HN -0.033 nan 8.250 nan 0.000 0.472 271 A N 4.379 127.227 122.820 0.047 0.000 1.836 271 A HA -0.163 4.156 4.320 -0.002 0.000 0.215 271 A C -0.121 177.541 177.584 0.130 0.000 1.214 271 A CA 1.699 53.779 52.037 0.072 0.000 0.636 271 A CB -0.527 18.459 19.000 -0.024 0.000 0.847 271 A HN 0.880 nan 8.150 nan 0.000 0.451 272 D N -0.873 119.564 120.400 0.062 0.000 2.454 272 D HA 0.523 5.162 4.640 -0.002 0.000 0.225 272 D C -0.422 176.042 176.300 0.274 0.000 1.081 272 D CA 0.148 54.235 54.000 0.145 0.000 0.864 272 D CB 1.328 42.017 40.800 -0.185 0.000 1.040 272 D HN 0.312 nan 8.370 nan 0.000 0.517 273 S N 1.544 117.359 115.700 0.193 0.000 2.697 273 S HA 0.340 4.808 4.470 -0.002 0.000 0.289 273 S C 0.003 174.687 174.600 0.139 0.000 1.149 273 S CA -0.619 57.634 58.200 0.088 0.000 0.850 273 S CB 0.654 63.863 63.200 0.015 0.000 1.151 273 S HN 0.424 nan 8.310 nan 0.000 0.491 274 Y N 0.981 121.430 120.300 0.249 0.000 2.314 274 Y HA -0.026 4.522 4.550 -0.002 0.000 0.293 274 Y C 2.612 178.811 175.900 0.498 0.000 1.129 274 Y CA 1.304 59.662 58.100 0.430 0.000 1.201 274 Y CB -0.059 38.706 38.460 0.508 0.000 0.999 274 Y HN 0.584 nan 8.280 nan 0.000 0.541 275 M N 1.141 121.100 119.600 0.599 0.000 2.103 275 M HA -0.219 4.260 4.480 -0.002 0.000 0.255 275 M C -1.075 175.298 176.300 0.122 0.000 1.074 275 M CA 2.239 57.785 55.300 0.410 0.000 1.090 275 M CB -1.727 31.080 32.600 0.345 0.000 1.325 275 M HN 0.043 nan 8.290 nan 0.000 0.403 276 P HA -0.138 nan 4.420 nan 0.000 0.223 276 P C -0.139 176.749 177.300 -0.686 0.000 1.144 276 P CA 1.429 64.031 63.100 -0.830 0.000 0.783 276 P CB -0.306 30.450 31.700 -1.574 0.000 0.771 277 Y N -1.590 118.715 120.300 0.008 0.000 2.713 277 Y HA 0.257 4.805 4.550 -0.002 0.000 0.269 277 Y C 1.714 177.676 175.900 0.104 0.000 1.106 277 Y CA -0.699 57.399 58.100 -0.004 0.000 1.174 277 Y CB -0.847 37.518 38.460 -0.158 0.000 1.186 277 Y HN -0.154 nan 8.280 nan 0.000 0.555 278 L N -2.100 119.252 121.223 0.216 0.000 2.127 278 L HA -0.168 4.170 4.340 -0.002 0.000 0.211 278 L C 1.463 178.369 176.870 0.060 0.000 1.089 278 L CA 1.543 56.482 54.840 0.165 0.000 0.757 278 L CB -0.285 41.847 42.059 0.123 0.000 0.899 278 L HN 0.169 nan 8.230 nan 0.000 0.434 279 I N 0.679 121.279 120.570 0.050 0.000 2.339 279 I HA -0.130 4.039 4.170 -0.002 0.000 0.245 279 I C 2.170 178.324 176.117 0.062 0.000 1.096 279 I CA 1.099 62.424 61.300 0.042 0.000 1.408 279 I CB -1.154 36.909 38.000 0.105 0.000 1.092 279 I HN 0.315 nan 8.210 nan 0.000 0.423 280 D N 0.811 121.239 120.400 0.046 0.000 2.182 280 D HA -0.179 4.460 4.640 -0.002 0.000 0.201 280 D C 1.744 177.980 176.300 -0.107 0.000 0.986 280 D CA 1.331 55.296 54.000 -0.058 0.000 0.847 280 D CB -0.103 40.580 40.800 -0.194 0.000 0.942 280 D HN 0.243 nan 8.370 nan 0.000 0.467 281 F N -0.059 119.912 119.950 0.034 0.000 2.765 281 F HA 0.246 4.772 4.527 -0.002 0.000 0.302 281 F C 1.918 177.620 175.800 -0.163 0.000 1.111 281 F CA 0.064 58.047 58.000 -0.029 0.000 1.359 281 F CB 0.018 39.038 39.000 0.034 0.000 1.097 281 F HN -0.018 nan 8.300 nan 0.000 0.577 282 G N 0.432 109.233 108.800 0.002 0.000 2.155 282 G HA2 -0.323 3.635 3.960 -0.002 0.000 0.257 282 G HA3 -0.323 3.635 3.960 -0.002 0.000 0.257 282 G C 1.210 175.863 174.900 -0.412 0.000 0.983 282 G CA 0.621 45.641 45.100 -0.134 0.000 0.676 282 G HN 0.438 nan 8.290 nan 0.000 0.528 283 L N -0.476 120.454 121.223 -0.487 0.000 2.291 283 L HA 0.287 4.626 4.340 -0.002 0.000 0.214 283 L C 1.418 178.068 176.870 -0.367 0.000 1.120 283 L CA 1.287 55.667 54.840 -0.768 0.000 0.799 283 L CB -0.114 41.645 42.059 -0.500 0.000 0.925 283 L HN 0.360 nan 8.230 nan 0.000 0.446 284 S N -1.278 114.289 115.700 -0.221 0.000 2.541 284 S HA 0.382 4.851 4.470 -0.002 0.000 0.271 284 S C 0.380 174.901 174.600 -0.131 0.000 1.133 284 S CA -0.213 57.884 58.200 -0.172 0.000 0.876 284 S CB 1.865 64.940 63.200 -0.209 0.000 1.105 284 S HN 0.146 nan 8.310 nan 0.000 0.470 285 S N 2.360 117.996 115.700 -0.107 0.000 2.603 285 S HA 0.453 4.922 4.470 -0.002 0.000 0.232 285 S C 0.031 174.619 174.600 -0.020 0.000 1.016 285 S CA -0.294 57.892 58.200 -0.024 0.000 0.976 285 S CB -0.131 63.080 63.200 0.018 0.000 0.921 285 S HN 0.544 nan 8.310 nan 0.000 0.516 286 K N 1.718 121.986 120.400 -0.221 0.000 2.834 286 K HA 0.289 4.608 4.320 -0.002 0.000 0.259 286 K C -0.985 175.251 176.600 -0.608 0.000 1.158 286 K CA 0.065 56.193 56.287 -0.265 0.000 1.068 286 K CB 1.448 33.908 32.500 -0.067 0.000 1.324 286 K HN 0.153 nan 8.250 nan 0.000 0.552 287 S N 2.712 117.623 115.700 -1.315 0.000 2.533 287 S HA 0.168 4.637 4.470 -0.002 0.000 0.282 287 S C -1.680 172.488 174.600 -0.722 0.000 1.304 287 S CA -1.183 56.361 58.200 -1.095 0.000 1.063 287 S CB 0.640 62.898 63.200 -1.571 0.000 0.881 287 S HN 0.335 nan 8.310 nan 0.000 0.493 288 P HA 0.035 nan 4.420 nan 0.000 0.230 288 P C -0.359 176.536 177.300 -0.675 0.000 1.158 288 P CA 0.886 63.481 63.100 -0.841 0.000 0.769 288 P CB -0.015 30.918 31.700 -1.279 0.000 0.807 289 Y N -3.860 116.378 120.300 -0.104 0.000 2.555 289 Y HA 0.226 4.775 4.550 -0.002 0.000 0.259 289 Y C 0.712 176.708 175.900 0.160 0.000 1.179 289 Y CA -1.205 56.916 58.100 0.036 0.000 1.230 289 Y CB -0.580 37.914 38.460 0.057 0.000 1.146 289 Y HN -0.121 nan 8.280 nan 0.000 0.526 290 W N 1.305 122.670 121.300 0.108 0.000 2.216 290 W HA 0.142 4.801 4.660 -0.002 0.000 0.326 290 W C 1.427 177.992 176.519 0.077 0.000 1.319 290 W CA -0.551 56.844 57.345 0.083 0.000 1.213 290 W CB 0.911 30.389 29.460 0.029 0.000 1.171 290 W HN -0.005 nan 8.180 nan 0.000 0.557 291 S N 1.987 117.858 115.700 0.284 0.000 2.374 291 S HA -0.183 4.286 4.470 -0.002 0.000 0.227 291 S C 1.882 176.528 174.600 0.077 0.000 1.037 291 S CA 1.555 59.831 58.200 0.126 0.000 1.024 291 S CB -0.357 62.744 63.200 -0.165 0.000 0.861 291 S HN 0.424 nan 8.310 nan 0.000 0.456 292 V N 1.547 121.491 119.914 0.049 0.000 2.720 292 V HA -0.100 4.019 4.120 -0.002 0.000 0.256 292 V C 2.060 178.212 176.094 0.097 0.000 1.082 292 V CA 1.315 63.629 62.300 0.023 0.000 1.101 292 V CB -0.462 31.317 31.823 -0.073 0.000 0.693 292 V HN 0.334 nan 8.190 nan 0.000 0.479 293 K N 0.158 120.661 120.400 0.173 0.000 2.393 293 K HA 0.165 4.484 4.320 -0.002 0.000 0.193 293 K C 0.434 177.096 176.600 0.103 0.000 1.026 293 K CA 0.231 56.595 56.287 0.129 0.000 1.064 293 K CB 0.086 32.660 32.500 0.123 0.000 0.833 293 K HN 0.478 nan 8.250 nan 0.000 0.521 294 N N 1.252 120.045 118.700 0.155 0.000 2.757 294 N HA 0.143 4.882 4.740 -0.002 0.000 0.296 294 N C -2.397 173.279 175.510 0.278 0.000 1.874 294 N CA -1.083 52.089 53.050 0.203 0.000 0.885 294 N CB 1.565 40.195 38.487 0.239 0.000 1.242 294 N HN -0.108 nan 8.380 nan 0.000 0.488 295 P HA -0.060 nan 4.420 nan 0.000 0.215 295 P C 1.468 178.918 177.300 0.250 0.000 1.157 295 P CA 1.068 64.281 63.100 0.188 0.000 0.859 295 P CB 0.425 32.173 31.700 0.080 0.000 0.786 296 A N -0.789 122.143 122.820 0.186 0.000 1.883 296 A HA -0.216 4.102 4.320 -0.002 0.000 0.217 296 A C 2.175 179.970 177.584 0.352 0.000 1.186 296 A CA 1.616 53.767 52.037 0.190 0.000 0.624 296 A CB -1.912 17.145 19.000 0.095 0.000 0.822 296 A HN 0.170 nan 8.150 nan 0.000 0.444 297 F N 0.138 120.229 119.950 0.234 0.000 2.102 297 F HA -0.181 4.345 4.527 -0.002 0.000 0.298 297 F C 2.184 178.226 175.800 0.403 0.000 1.105 297 F CA 2.317 60.508 58.000 0.318 0.000 1.239 297 F CB -0.636 38.493 39.000 0.214 0.000 0.991 297 F HN 0.493 nan 8.300 nan 0.000 0.474 298 H N -0.681 118.529 119.070 0.234 0.000 2.290 298 H HA -0.267 4.288 4.556 -0.002 0.000 0.298 298 H C 2.137 177.506 175.328 0.068 0.000 1.087 298 H CA 2.569 58.682 56.048 0.108 0.000 1.291 298 H CB -0.929 28.960 29.762 0.212 0.000 1.369 298 H HN 0.368 nan 8.280 nan 0.000 0.492 299 F N -0.479 119.508 119.950 0.062 0.000 2.069 299 F HA -0.220 4.306 4.527 -0.002 0.000 0.298 299 F C 2.279 178.066 175.800 -0.021 0.000 1.113 299 F CA 1.963 59.960 58.000 -0.005 0.000 1.214 299 F CB -0.738 38.306 39.000 0.074 0.000 0.978 299 F HN 0.379 nan 8.300 nan 0.000 0.474 300 W N 1.320 122.642 121.300 0.037 0.000 2.358 300 W HA -0.022 4.637 4.660 -0.002 0.000 0.303 300 W C 2.328 178.715 176.519 -0.219 0.000 1.208 300 W CA 2.228 59.545 57.345 -0.046 0.000 1.274 300 W CB -1.033 28.469 29.460 0.070 0.000 1.138 300 W HN 0.087 nan 8.180 nan 0.000 0.515 301 G N -0.065 108.476 108.800 -0.433 0.000 2.453 301 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.215 301 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.215 301 G C 1.407 175.985 174.900 -0.536 0.000 1.201 301 G CA 1.165 45.858 45.100 -0.678 0.000 0.784 301 G HN 0.277 nan 8.290 nan 0.000 0.545 302 Q N -0.202 119.312 119.800 -0.477 0.000 2.124 302 Q HA -0.028 4.311 4.340 -0.002 0.000 0.202 302 Q C 2.585 178.359 176.000 -0.375 0.000 0.977 302 Q CA 0.779 56.352 55.803 -0.384 0.000 0.850 302 Q CB -0.620 27.846 28.738 -0.454 0.000 0.901 302 Q HN 0.446 nan 8.270 nan 0.000 0.429 303 L N 0.895 121.826 121.223 -0.487 0.000 2.046 303 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 303 L C 2.061 178.725 176.870 -0.343 0.000 1.077 303 L CA 1.967 56.556 54.840 -0.418 0.000 0.747 303 L CB -0.913 40.814 42.059 -0.554 0.000 0.896 303 L HN 0.126 nan 8.230 nan 0.000 0.432 304 T N -0.092 114.176 114.554 -0.477 0.000 2.708 304 T HA -0.161 4.188 4.350 -0.002 0.000 0.266 304 T C 1.939 176.377 174.700 -0.436 0.000 1.037 304 T CA 1.413 63.206 62.100 -0.511 0.000 1.146 304 T CB -0.701 67.704 68.868 -0.772 0.000 0.865 304 T HN 0.520 nan 8.240 nan 0.000 0.435 305 A N 1.421 123.996 122.820 -0.408 0.000 1.892 305 A HA -0.088 4.230 4.320 -0.002 0.000 0.218 305 A C 2.280 179.737 177.584 -0.210 0.000 1.188 305 A CA 1.602 53.450 52.037 -0.315 0.000 0.631 305 A CB -1.003 17.867 19.000 -0.218 0.000 0.822 305 A HN 0.398 nan 8.150 nan 0.000 0.447 306 L N -0.266 120.852 121.223 -0.176 0.000 2.013 306 L HA -0.152 4.187 4.340 -0.002 0.000 0.212 306 L C 2.281 179.074 176.870 -0.129 0.000 1.073 306 L CA 1.867 56.634 54.840 -0.121 0.000 0.753 306 L CB -0.404 41.596 42.059 -0.100 0.000 0.890 306 L HN 0.426 nan 8.230 nan 0.000 0.432 307 L N -1.185 119.946 121.223 -0.153 0.000 2.362 307 L HA -0.147 4.192 4.340 -0.002 0.000 0.219 307 L C 1.214 178.010 176.870 -0.124 0.000 1.134 307 L CA 0.065 54.822 54.840 -0.138 0.000 0.807 307 L CB -0.272 41.706 42.059 -0.136 0.000 0.927 307 L HN 0.251 nan 8.230 nan 0.000 0.447 308 L N -0.420 120.699 121.223 -0.173 0.000 2.728 308 L HA 0.153 4.491 4.340 -0.002 0.000 0.235 308 L C 0.532 177.309 176.870 -0.155 0.000 1.197 308 L CA 0.290 55.024 54.840 -0.177 0.000 0.992 308 L CB -0.699 41.192 42.059 -0.280 0.000 1.263 308 L HN 0.143 nan 8.230 nan 0.000 0.484 309 R N -1.529 118.892 120.500 -0.132 0.000 3.822 309 R HA -0.149 4.190 4.340 -0.002 0.000 0.366 309 R C 0.549 176.803 176.300 -0.077 0.000 1.137 309 R CA 0.793 56.830 56.100 -0.105 0.000 0.933 309 R CB -2.768 27.471 30.300 -0.101 0.000 1.522 309 R HN 0.320 nan 8.270 nan 0.000 0.519 310 S N -0.134 115.525 115.700 -0.069 0.000 2.516 310 S HA 0.163 4.632 4.470 -0.002 0.000 0.282 310 S C 1.708 176.315 174.600 0.013 0.000 1.286 310 S CA 0.467 58.671 58.200 0.006 0.000 1.066 310 S CB 0.956 64.213 63.200 0.094 0.000 0.884 310 S HN 0.396 nan 8.310 nan 0.000 0.491 311 T N 3.443 118.010 114.554 0.022 0.000 3.035 311 T HA 0.036 4.385 4.350 -0.002 0.000 0.268 311 T C 1.469 176.155 174.700 -0.024 0.000 1.109 311 T CA 0.463 62.559 62.100 -0.006 0.000 1.119 311 T CB -0.134 68.730 68.868 -0.007 0.000 0.900 311 T HN 0.742 nan 8.240 nan 0.000 0.503 312 R N 0.736 121.210 120.500 -0.043 0.000 2.156 312 R HA 0.475 4.813 4.340 -0.002 0.000 0.207 312 R C 2.871 179.113 176.300 -0.097 0.000 1.040 312 R CA 0.725 56.753 56.100 -0.120 0.000 1.013 312 R CB -0.345 29.766 30.300 -0.315 0.000 0.931 312 R HN 0.419 nan 8.270 nan 0.000 0.465 313 A N 1.837 124.620 122.820 -0.061 0.000 2.067 313 A HA -0.120 4.199 4.320 -0.002 0.000 0.219 313 A C 1.902 179.455 177.584 -0.051 0.000 1.158 313 A CA 0.799 52.796 52.037 -0.067 0.000 0.661 313 A CB -0.308 18.656 19.000 -0.060 0.000 0.801 313 A HN 0.194 nan 8.150 nan 0.000 0.452 314 R N 0.018 120.498 120.500 -0.033 0.000 2.113 314 R HA -0.166 4.173 4.340 -0.002 0.000 0.244 314 R C 0.543 176.842 176.300 -0.002 0.000 1.142 314 R CA 1.682 57.773 56.100 -0.016 0.000 0.953 314 R CB -0.462 29.830 30.300 -0.014 0.000 0.860 314 R HN 0.439 nan 8.270 nan 0.000 0.438 315 N N -0.016 118.682 118.700 -0.004 0.000 2.268 315 N HA 0.147 4.885 4.740 -0.002 0.000 0.204 315 N C -0.621 174.909 175.510 0.033 0.000 1.124 315 N CA 0.099 53.157 53.050 0.013 0.000 0.838 315 N CB 0.827 39.318 38.487 0.007 0.000 0.994 315 N HN 0.200 nan 8.380 nan 0.000 0.489 316 A N 1.586 124.426 122.820 0.032 0.000 2.440 316 A HA 0.312 4.631 4.320 -0.002 0.000 0.251 316 A C 0.838 178.508 177.584 0.143 0.000 1.089 316 A CA -0.567 51.526 52.037 0.094 0.000 0.779 316 A CB 0.442 19.462 19.000 0.033 0.000 1.022 316 A HN 0.229 nan 8.150 nan 0.000 0.492 317 R N 2.510 123.133 120.500 0.206 0.000 2.615 317 R HA 0.235 4.574 4.340 -0.002 0.000 0.270 317 R C -0.401 176.051 176.300 0.254 0.000 1.081 317 R CA -0.347 55.858 56.100 0.175 0.000 1.154 317 R CB 0.489 30.853 30.300 0.107 0.000 1.063 317 R HN 0.772 nan 8.270 nan 0.000 0.519 318 Q N 2.109 122.038 119.800 0.216 0.000 2.331 318 Q HA 0.317 4.656 4.340 -0.002 0.000 0.257 318 Q C -2.184 173.965 176.000 0.249 0.000 0.957 318 Q CA -2.046 53.929 55.803 0.288 0.000 0.923 318 Q CB 1.331 30.214 28.738 0.242 0.000 1.212 318 Q HN 0.399 nan 8.270 nan 0.000 0.443 319 P HA 0.072 nan 4.420 nan 0.000 0.271 319 P C -1.137 176.267 177.300 0.174 0.000 1.233 319 P CA -0.137 63.066 63.100 0.171 0.000 0.789 319 P CB 0.663 32.453 31.700 0.150 0.000 0.951 320 D N 0.229 120.689 120.400 0.100 0.000 2.332 320 D HA 0.159 4.798 4.640 -0.002 0.000 0.252 320 D C -0.098 176.194 176.300 -0.014 0.000 1.050 320 D CA 0.037 54.096 54.000 0.098 0.000 0.970 320 D CB 0.106 40.948 40.800 0.069 0.000 1.141 320 D HN 0.386 nan 8.370 nan 0.000 0.485 321 D N -0.062 120.317 120.400 -0.035 0.000 2.746 321 D HA -0.157 4.482 4.640 -0.002 0.000 0.236 321 D C -0.051 176.129 176.300 -0.201 0.000 1.129 321 D CA 0.630 54.576 54.000 -0.091 0.000 0.691 321 D CB -1.463 39.314 40.800 -0.039 0.000 1.077 321 D HN 0.455 nan 8.370 nan 0.000 0.432 322 I N -4.236 116.067 120.570 -0.444 0.000 3.042 322 I HA 0.416 4.585 4.170 -0.002 0.000 0.310 322 I C 0.184 175.885 176.117 -0.694 0.000 1.117 322 I CA -1.133 59.858 61.300 -0.516 0.000 1.003 322 I CB 1.834 39.518 38.000 -0.526 0.000 1.228 322 I HN -0.319 nan 8.210 nan 0.000 0.443 323 E N 2.206 122.149 120.200 -0.429 0.000 1.972 323 E HA 0.086 4.434 4.350 -0.002 0.000 0.292 323 E C -0.207 176.231 176.600 -0.270 0.000 1.193 323 E CA -0.032 56.206 56.400 -0.271 0.000 1.228 323 E CB -0.122 29.512 29.700 -0.110 0.000 1.167 323 E HN 0.546 nan 8.360 nan 0.000 0.479 324 Y N 0.463 120.629 120.300 -0.223 0.000 2.040 324 Y HA -0.377 4.172 4.550 -0.002 0.000 0.275 324 Y C 3.016 178.943 175.900 0.044 0.000 1.171 324 Y CA 1.900 59.827 58.100 -0.288 0.000 1.123 324 Y CB -1.306 37.028 38.460 -0.209 0.000 0.963 324 Y HN 0.432 nan 8.280 nan 0.000 0.493 325 T N -3.330 111.376 114.554 0.253 0.000 2.635 325 T HA -0.289 4.060 4.350 -0.002 0.000 0.267 325 T C 2.181 177.019 174.700 0.230 0.000 1.040 325 T CA 1.914 64.157 62.100 0.240 0.000 1.156 325 T CB -1.139 67.831 68.868 0.171 0.000 0.863 325 T HN 0.309 nan 8.240 nan 0.000 0.430 326 S N 0.658 116.457 115.700 0.164 0.000 2.399 326 S HA 0.099 4.567 4.470 -0.002 0.000 0.231 326 S C 1.984 176.708 174.600 0.208 0.000 1.022 326 S CA 0.971 59.266 58.200 0.158 0.000 0.983 326 S CB -0.610 62.644 63.200 0.090 0.000 0.803 326 S HN 0.557 nan 8.310 nan 0.000 0.480 327 L N 0.835 122.202 121.223 0.240 0.000 2.179 327 L HA -0.004 4.335 4.340 -0.002 0.000 0.208 327 L C 2.897 180.091 176.870 0.540 0.000 1.096 327 L CA 1.500 56.570 54.840 0.382 0.000 0.779 327 L CB -0.842 41.461 42.059 0.407 0.000 0.922 327 L HN 0.451 nan 8.230 nan 0.000 0.443 328 T N -3.792 111.087 114.554 0.542 0.000 2.896 328 T HA -0.122 4.226 4.350 -0.002 0.000 0.263 328 T C 1.860 176.825 174.700 0.441 0.000 1.050 328 T CA 1.469 63.896 62.100 0.546 0.000 1.140 328 T CB -0.436 68.824 68.868 0.655 0.000 0.877 328 T HN 0.163 nan 8.240 nan 0.000 0.457 329 T N 2.438 117.218 114.554 0.376 0.000 2.635 329 T HA -0.043 4.306 4.350 -0.002 0.000 0.267 329 T C 2.415 177.257 174.700 0.237 0.000 1.040 329 T CA 1.743 64.026 62.100 0.305 0.000 1.156 329 T CB -1.093 67.951 68.868 0.295 0.000 0.863 329 T HN 0.628 nan 8.240 nan 0.000 0.430 330 A N 1.609 124.596 122.820 0.278 0.000 1.859 330 A HA -0.005 4.313 4.320 -0.002 0.000 0.217 330 A C 2.698 180.552 177.584 0.450 0.000 1.198 330 A CA 2.215 54.450 52.037 0.330 0.000 0.629 330 A CB -1.592 17.611 19.000 0.338 0.000 0.830 330 A HN 0.537 nan 8.150 nan 0.000 0.446 331 G N -0.583 108.506 108.800 0.482 0.000 2.469 331 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.219 331 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.219 331 G C 1.605 176.547 174.900 0.070 0.000 1.150 331 G CA 1.073 46.290 45.100 0.194 0.000 0.763 331 G HN 0.445 nan 8.290 nan 0.000 0.561 332 L N -0.546 120.746 121.223 0.114 0.000 2.017 332 L HA -0.033 4.306 4.340 -0.002 0.000 0.208 332 L C 2.770 179.640 176.870 -0.002 0.000 1.073 332 L CA 1.163 56.011 54.840 0.015 0.000 0.745 332 L CB -0.261 41.835 42.059 0.062 0.000 0.894 332 L HN 0.290 nan 8.230 nan 0.000 0.432 333 L N -0.961 120.287 121.223 0.041 0.000 2.012 333 L HA -0.307 4.031 4.340 -0.002 0.000 0.210 333 L C 2.417 179.258 176.870 -0.049 0.000 1.073 333 L CA 1.877 56.736 54.840 0.032 0.000 0.748 333 L CB -0.944 41.100 42.059 -0.026 0.000 0.891 333 L HN 0.276 nan 8.230 nan 0.000 0.431 334 Y N 0.388 120.559 120.300 -0.216 0.000 2.070 334 Y HA -0.238 4.311 4.550 -0.002 0.000 0.280 334 Y C 2.462 177.924 175.900 -0.730 0.000 1.148 334 Y CA 1.493 59.174 58.100 -0.699 0.000 1.125 334 Y CB -1.110 37.133 38.460 -0.361 0.000 0.975 334 Y HN 0.271 nan 8.280 nan 0.000 0.492 335 A N -0.676 121.873 122.820 -0.452 0.000 1.908 335 A HA -0.279 4.040 4.320 -0.002 0.000 0.218 335 A C 2.250 179.538 177.584 -0.493 0.000 1.181 335 A CA 1.765 53.503 52.037 -0.497 0.000 0.627 335 A CB -1.663 17.155 19.000 -0.302 0.000 0.818 335 A HN 0.657 nan 8.150 nan 0.000 0.445 336 Y N 0.598 120.548 120.300 -0.584 0.000 2.181 336 Y HA -0.104 4.445 4.550 -0.002 0.000 0.288 336 Y C 2.637 178.050 175.900 -0.813 0.000 1.146 336 Y CA 1.170 58.821 58.100 -0.748 0.000 1.164 336 Y CB -0.483 37.707 38.460 -0.451 0.000 0.982 336 Y HN 0.319 nan 8.280 nan 0.000 0.515 337 A N -0.723 121.513 122.820 -0.974 0.000 1.877 337 A HA -0.158 4.161 4.320 -0.002 0.000 0.216 337 A C 2.318 179.430 177.584 -0.785 0.000 1.186 337 A CA 2.111 53.321 52.037 -1.377 0.000 0.620 337 A CB -1.303 16.638 19.000 -1.765 0.000 0.822 337 A HN 0.313 nan 8.150 nan 0.000 0.443 338 V N -0.197 119.292 119.914 -0.709 0.000 2.343 338 V HA -0.153 3.966 4.120 -0.002 0.000 0.247 338 V C 2.744 178.592 176.094 -0.410 0.000 1.051 338 V CA 1.977 63.971 62.300 -0.509 0.000 1.036 338 V CB -1.395 30.087 31.823 -0.567 0.000 0.654 338 V HN 0.606 nan 8.190 nan 0.000 0.451 339 G N -1.032 107.474 108.800 -0.489 0.000 2.511 339 G HA2 -0.127 3.831 3.960 -0.002 0.000 0.217 339 G HA3 -0.127 3.831 3.960 -0.002 0.000 0.217 339 G C 1.644 176.306 174.900 -0.397 0.000 1.133 339 G CA 0.923 45.807 45.100 -0.361 0.000 0.792 339 G HN 0.524 nan 8.290 nan 0.000 0.539 340 S N -0.626 114.721 115.700 -0.590 0.000 2.524 340 S HA 0.205 4.674 4.470 -0.002 0.000 0.216 340 S C 1.045 175.511 174.600 -0.223 0.000 0.987 340 S CA 0.224 58.146 58.200 -0.463 0.000 0.909 340 S CB 0.320 63.086 63.200 -0.725 0.000 0.781 340 S HN 0.209 nan 8.310 nan 0.000 0.521 341 S N 1.649 117.234 115.700 -0.192 0.000 2.204 341 S HA 0.636 5.105 4.470 -0.002 0.000 0.147 341 S C -0.141 174.405 174.600 -0.090 0.000 1.711 341 S CA -0.647 57.504 58.200 -0.082 0.000 1.274 341 S CB -0.092 63.125 63.200 0.028 0.000 1.257 341 S HN 0.403 nan 8.310 nan 0.000 0.404 342 A N 2.287 125.054 122.820 -0.088 0.000 2.483 342 A HA 0.276 4.595 4.320 -0.002 0.000 0.238 342 A C 1.091 178.642 177.584 -0.055 0.000 1.070 342 A CA -0.029 51.962 52.037 -0.077 0.000 0.770 342 A CB 0.161 19.121 19.000 -0.066 0.000 1.008 342 A HN 0.765 nan 8.150 nan 0.000 0.497 343 D N 0.600 120.967 120.400 -0.054 0.000 2.106 343 D HA -0.111 4.528 4.640 -0.002 0.000 0.194 343 D C 0.445 176.720 176.300 -0.041 0.000 0.988 343 D CA 1.098 55.072 54.000 -0.044 0.000 0.845 343 D CB -0.245 40.527 40.800 -0.047 0.000 0.990 343 D HN 0.483 nan 8.370 nan 0.000 0.448 344 L N 0.427 121.624 121.223 -0.042 0.000 3.639 344 L HA -0.200 4.139 4.340 -0.002 0.000 0.648 344 L C -0.496 176.350 176.870 -0.040 0.000 1.130 344 L CA 0.010 54.829 54.840 -0.036 0.000 1.057 344 L CB -1.658 40.383 42.059 -0.031 0.000 1.428 344 L HN 0.193 nan 8.230 nan 0.000 0.829 345 A N 3.271 126.062 122.820 -0.048 0.000 2.469 345 A HA 0.638 4.956 4.320 -0.002 0.000 0.299 345 A C -0.052 177.496 177.584 -0.059 0.000 1.098 345 A CA -0.535 51.466 52.037 -0.060 0.000 0.737 345 A CB 1.779 20.731 19.000 -0.081 0.000 1.312 345 A HN 0.546 nan 8.150 nan 0.000 0.414 346 Q N -0.199 119.567 119.800 -0.057 0.000 2.392 346 Q HA 0.188 4.526 4.340 -0.002 0.000 0.262 346 Q C 0.048 175.981 176.000 -0.112 0.000 1.003 346 Q CA 0.023 55.798 55.803 -0.046 0.000 0.888 346 Q CB 0.539 29.266 28.738 -0.018 0.000 1.260 346 Q HN 0.713 nan 8.270 nan 0.000 0.435 347 Q N 2.043 121.752 119.800 -0.151 0.000 2.422 347 Q HA 0.205 4.544 4.340 -0.002 0.000 0.255 347 Q C -0.570 175.006 176.000 -0.707 0.000 0.864 347 Q CA 0.671 56.199 55.803 -0.457 0.000 0.968 347 Q CB 0.949 29.346 28.738 -0.567 0.000 1.130 347 Q HN 0.492 nan 8.270 nan 0.000 0.556 348 F N 0.333 120.283 119.950 -0.001 0.000 2.599 348 F HA 0.534 5.060 4.527 -0.002 0.000 0.311 348 F C 0.153 175.957 175.800 0.008 0.000 1.076 348 F CA -1.182 56.820 58.000 0.003 0.000 0.937 348 F CB 1.749 40.749 39.000 0.000 0.000 1.282 348 F HN 0.017 nan 8.300 nan 0.000 0.460 349 C N -0.551 118.866 119.300 0.196 0.000 3.318 349 C HA 0.855 5.313 4.460 -0.002 0.000 0.329 349 C C -0.151 174.894 174.990 0.091 0.000 1.449 349 C CA -0.563 58.524 59.018 0.115 0.000 1.397 349 C CB 1.469 29.256 27.740 0.079 0.000 1.810 349 C HN 0.681 nan 8.230 nan 0.000 0.449 350 V N 0.770 120.721 119.914 0.062 0.000 3.398 350 V HA 0.574 4.693 4.120 -0.002 0.000 0.298 350 V C 1.541 177.656 176.094 0.035 0.000 1.496 350 V CA 1.051 63.377 62.300 0.044 0.000 1.044 350 V CB 0.148 31.991 31.823 0.033 0.000 0.880 350 V HN 1.739 nan 8.190 nan 0.000 0.443 351 G N 0.400 109.223 108.800 0.038 0.000 3.006 351 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.195 351 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.195 351 G C -0.253 174.665 174.900 0.030 0.000 1.034 351 G CA -0.233 44.885 45.100 0.029 0.000 0.807 351 G HN 0.435 nan 8.290 nan 0.000 0.469 352 D N 1.884 122.304 120.400 0.034 0.000 2.344 352 D HA 0.516 5.154 4.640 -0.002 0.000 0.253 352 D C 0.098 176.428 176.300 0.051 0.000 1.255 352 D CA 0.171 54.193 54.000 0.036 0.000 0.894 352 D CB 0.650 41.470 40.800 0.033 0.000 1.067 352 D HN 0.234 nan 8.370 nan 0.000 0.492 353 N N 2.102 120.839 118.700 0.061 0.000 2.402 353 N HA 0.370 5.109 4.740 -0.002 0.000 0.294 353 N C -1.229 174.351 175.510 0.115 0.000 1.203 353 N CA -0.634 52.474 53.050 0.095 0.000 0.838 353 N CB 1.381 39.948 38.487 0.133 0.000 1.306 353 N HN 0.053 nan 8.380 nan 0.000 0.510 354 K N 1.995 122.474 120.400 0.132 0.000 2.376 354 K HA 0.324 4.643 4.320 -0.002 0.000 0.257 354 K C -1.365 175.344 176.600 0.181 0.000 0.939 354 K CA -0.316 56.048 56.287 0.127 0.000 0.809 354 K CB 0.898 33.431 32.500 0.055 0.000 1.121 354 K HN 0.506 nan 8.250 nan 0.000 0.425 355 Y N -0.282 120.015 120.300 -0.004 0.000 2.686 355 Y HA 0.405 4.954 4.550 -0.002 0.000 0.330 355 Y C 0.399 176.297 175.900 -0.004 0.000 1.082 355 Y CA -0.534 57.563 58.100 -0.005 0.000 1.158 355 Y CB 2.356 40.813 38.460 -0.004 0.000 1.333 355 Y HN 0.498 nan 8.280 nan 0.000 0.519 356 T N 2.503 117.130 114.554 0.123 0.000 3.901 356 T HA 0.293 4.641 4.350 -0.002 0.000 0.222 356 T C -2.655 172.084 174.700 0.065 0.000 0.853 356 T CA -0.880 61.261 62.100 0.068 0.000 1.576 356 T CB -0.183 68.692 68.868 0.012 0.000 0.787 356 T HN 0.425 nan 8.240 nan 0.000 0.612 357 P HA 0.222 nan 4.420 nan 0.000 0.194 357 P C 0.789 178.121 177.300 0.054 0.000 1.105 357 P CA 0.687 63.846 63.100 0.098 0.000 0.797 357 P CB 0.066 31.849 31.700 0.137 0.000 0.687 358 D N -0.321 120.107 120.400 0.047 0.000 2.488 358 D HA -0.079 4.559 4.640 -0.002 0.000 0.260 358 D C 0.539 176.854 176.300 0.026 0.000 1.273 358 D CA 0.167 54.185 54.000 0.030 0.000 0.912 358 D CB -0.461 40.354 40.800 0.025 0.000 0.982 358 D HN 0.168 nan 8.370 nan 0.000 0.492 359 D N 0.740 121.157 120.400 0.028 0.000 2.101 359 D HA -0.035 4.604 4.640 -0.002 0.000 0.286 359 D C -0.102 176.207 176.300 0.015 0.000 1.145 359 D CA 0.118 54.133 54.000 0.024 0.000 0.883 359 D CB 0.297 41.114 40.800 0.030 0.000 0.935 359 D HN -0.039 nan 8.370 nan 0.000 0.313 360 S N -0.119 115.587 115.700 0.011 0.000 2.686 360 S HA 0.154 4.622 4.470 -0.002 0.000 0.324 360 S C 0.694 175.295 174.600 0.002 0.000 1.172 360 S CA -0.055 58.148 58.200 0.005 0.000 1.127 360 S CB 0.148 63.348 63.200 0.000 0.000 1.338 360 S HN 0.479 nan 8.310 nan 0.000 0.547 361 T N -0.114 114.443 114.554 0.004 0.000 3.359 361 T HA 0.292 4.640 4.350 -0.002 0.000 0.160 361 T C 1.300 176.002 174.700 0.003 0.000 0.924 361 T CA 0.259 62.361 62.100 0.003 0.000 0.951 361 T CB -0.414 68.458 68.868 0.006 0.000 1.404 361 T HN 0.394 nan 8.240 nan 0.000 0.309 362 G N 1.798 110.601 108.800 0.006 0.000 3.284 362 G HA2 0.480 4.439 3.960 -0.002 0.000 0.251 362 G HA3 0.480 4.439 3.960 -0.002 0.000 0.251 362 G C 0.401 175.305 174.900 0.007 0.000 0.913 362 G CA -0.170 44.933 45.100 0.006 0.000 1.947 362 G HN 0.821 nan 8.290 nan 0.000 0.635 363 G N 0.370 109.174 108.800 0.007 0.000 2.404 363 G HA2 0.397 4.355 3.960 -0.002 0.000 0.316 363 G HA3 0.397 4.355 3.960 -0.002 0.000 0.316 363 G C 0.856 175.762 174.900 0.010 0.000 1.074 363 G CA -0.560 44.545 45.100 0.008 0.000 0.989 363 G HN 0.247 nan 8.290 nan 0.000 0.430 364 L N 2.115 123.345 121.223 0.011 0.000 2.012 364 L HA -0.038 4.300 4.340 -0.002 0.000 0.210 364 L C 2.231 179.110 176.870 0.016 0.000 1.073 364 L CA 1.420 56.268 54.840 0.012 0.000 0.748 364 L CB -0.605 41.460 42.059 0.010 0.000 0.891 364 L HN 0.343 nan 8.230 nan 0.000 0.431 365 T N 0.007 114.571 114.554 0.017 0.000 2.961 365 T HA 0.115 4.464 4.350 -0.002 0.000 0.270 365 T C 1.155 175.870 174.700 0.026 0.000 0.926 365 T CA 0.546 62.659 62.100 0.021 0.000 1.112 365 T CB 0.010 68.890 68.868 0.020 0.000 0.926 365 T HN 0.476 nan 8.240 nan 0.000 0.612 366 T N 1.419 115.992 114.554 0.033 0.000 3.356 366 T HA 0.123 4.472 4.350 -0.002 0.000 0.220 366 T C 1.400 176.138 174.700 0.063 0.000 0.963 366 T CA 0.463 62.588 62.100 0.042 0.000 1.540 366 T CB -0.571 68.324 68.868 0.046 0.000 1.320 366 T HN 0.512 nan 8.240 nan 0.000 0.448 367 N N 0.958 119.709 118.700 0.086 0.000 2.922 367 N HA -0.210 4.528 4.740 -0.002 0.000 0.231 367 N C 0.012 175.635 175.510 0.189 0.000 0.889 367 N CA 0.780 53.903 53.050 0.122 0.000 1.027 367 N CB -1.496 37.046 38.487 0.091 0.000 1.059 367 N HN 0.940 nan 8.380 nan 0.000 0.613 368 A N 0.063 122.963 122.820 0.132 0.000 2.340 368 A HA 0.589 4.908 4.320 -0.002 0.000 0.268 368 A C -2.037 175.556 177.584 0.014 0.000 1.100 368 A CA -0.825 51.264 52.037 0.087 0.000 0.803 368 A CB 0.387 19.396 19.000 0.016 0.000 1.043 368 A HN 0.217 nan 8.150 nan 0.000 0.488 369 P HA 0.300 nan 4.420 nan 0.000 0.271 369 P C -2.467 174.360 177.300 -0.787 0.000 1.233 369 P CA -0.860 61.681 63.100 -0.931 0.000 0.789 369 P CB -0.453 30.735 31.700 -0.854 0.000 0.951 370 P HA -0.055 nan 4.420 nan 0.000 0.266 370 P C 0.838 177.912 177.300 -0.378 0.000 1.193 370 P CA 0.166 62.822 63.100 -0.740 0.000 0.770 370 P CB 0.278 31.326 31.700 -1.088 0.000 0.836 371 Q N 1.075 120.774 119.800 -0.168 0.000 2.119 371 Q HA -0.012 4.327 4.340 -0.002 0.000 0.201 371 Q C 1.110 177.134 176.000 0.041 0.000 0.972 371 Q CA 1.315 57.087 55.803 -0.053 0.000 0.847 371 Q CB -0.482 28.234 28.738 -0.037 0.000 0.903 371 Q HN 0.524 nan 8.270 nan 0.000 0.433 372 G N 0.376 109.240 108.800 0.107 0.000 3.039 372 G HA2 0.444 4.403 3.960 -0.002 0.000 0.159 372 G HA3 0.444 4.403 3.960 -0.002 0.000 0.159 372 G C -0.116 175.042 174.900 0.430 0.000 1.284 372 G CA -0.973 44.243 45.100 0.194 0.000 0.996 372 G HN 0.095 nan 8.290 nan 0.000 0.592 373 R N -0.081 120.645 120.500 0.377 0.000 2.662 373 R HA 0.210 4.549 4.340 -0.002 0.000 0.396 373 R C -0.770 175.890 176.300 0.601 0.000 1.096 373 R CA -0.402 55.975 56.100 0.462 0.000 1.081 373 R CB 0.694 31.133 30.300 0.232 0.000 1.382 373 R HN 0.334 nan 8.270 nan 0.000 0.580 374 D N 1.309 122.005 120.400 0.493 0.000 2.358 374 D HA -0.042 4.597 4.640 -0.002 0.000 0.258 374 D C 1.174 177.644 176.300 0.284 0.000 1.223 374 D CA 0.156 54.338 54.000 0.303 0.000 0.886 374 D CB 1.668 42.572 40.800 0.173 0.000 1.120 374 D HN -0.124 nan 8.370 nan 0.000 0.482 375 V N 4.834 124.655 119.914 -0.155 0.000 2.392 375 V HA -0.244 3.875 4.120 -0.002 0.000 0.249 375 V C 2.246 178.182 176.094 -0.263 0.000 1.059 375 V CA 2.396 64.250 62.300 -0.742 0.000 1.051 375 V CB -0.121 30.898 31.823 -1.340 0.000 0.658 375 V HN 0.640 nan 8.190 nan 0.000 0.455 376 V N -2.056 117.786 119.914 -0.118 0.000 2.515 376 V HA -0.175 3.944 4.120 -0.002 0.000 0.250 376 V C 2.239 178.357 176.094 0.040 0.000 1.058 376 V CA 2.145 64.422 62.300 -0.038 0.000 1.064 376 V CB -0.958 30.846 31.823 -0.032 0.000 0.675 376 V HN 0.647 nan 8.190 nan 0.000 0.461 377 E N -0.308 119.929 120.200 0.061 0.000 2.077 377 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 377 E C 1.863 178.502 176.600 0.066 0.000 0.989 377 E CA 1.924 58.341 56.400 0.029 0.000 0.800 377 E CB -0.266 29.409 29.700 -0.041 0.000 0.746 377 E HN 0.808 nan 8.360 nan 0.000 0.452 378 W N 0.972 122.350 121.300 0.131 0.000 2.418 378 W HA -0.023 4.635 4.660 -0.002 0.000 0.292 378 W C 2.076 178.791 176.519 0.327 0.000 1.213 378 W CA 0.371 57.879 57.345 0.271 0.000 1.283 378 W CB -0.309 29.345 29.460 0.323 0.000 1.119 378 W HN 0.031 nan 8.180 nan 0.000 0.542 379 L N -0.301 121.122 121.223 0.335 0.000 2.046 379 L HA -0.119 4.219 4.340 -0.002 0.000 0.208 379 L C 2.634 179.673 176.870 0.282 0.000 1.077 379 L CA 1.547 56.547 54.840 0.266 0.000 0.747 379 L CB -1.332 40.783 42.059 0.093 0.000 0.896 379 L HN 0.141 nan 8.230 nan 0.000 0.432 380 G N -0.963 107.963 108.800 0.210 0.000 2.418 380 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.217 380 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.217 380 G C 1.289 176.307 174.900 0.197 0.000 1.158 380 G CA 0.506 45.700 45.100 0.158 0.000 0.771 380 G HN 0.527 nan 8.290 nan 0.000 0.545 381 W N 0.463 121.810 121.300 0.079 0.000 2.363 381 W HA 0.038 4.697 4.660 -0.002 0.000 0.296 381 W C 1.963 178.600 176.519 0.197 0.000 1.212 381 W CA 0.954 58.342 57.345 0.071 0.000 1.260 381 W CB -0.282 29.151 29.460 -0.045 0.000 1.131 381 W HN 0.096 nan 8.180 nan 0.000 0.530 382 F N 1.689 121.762 119.950 0.206 0.000 2.234 382 F HA -0.146 4.380 4.527 -0.002 0.000 0.299 382 F C 2.318 178.049 175.800 -0.114 0.000 1.087 382 F CA 1.918 59.928 58.000 0.017 0.000 1.340 382 F CB -0.545 38.611 39.000 0.260 0.000 1.031 382 F HN -0.159 nan 8.300 nan 0.000 0.500 383 E N 0.074 120.264 120.200 -0.018 0.000 2.204 383 E HA -0.186 4.163 4.350 -0.002 0.000 0.195 383 E C 1.712 178.192 176.600 -0.201 0.000 0.990 383 E CA 1.177 57.507 56.400 -0.116 0.000 0.821 383 E CB -0.353 29.337 29.700 -0.017 0.000 0.750 383 E HN 0.489 nan 8.360 nan 0.000 0.477 384 D N 0.624 120.878 120.400 -0.243 0.000 2.269 384 D HA -0.096 4.543 4.640 -0.002 0.000 0.208 384 D C 0.810 176.888 176.300 -0.370 0.000 0.963 384 D CA 0.671 54.505 54.000 -0.278 0.000 0.864 384 D CB 0.131 40.764 40.800 -0.278 0.000 0.936 384 D HN 0.174 nan 8.370 nan 0.000 0.505 385 Q N 0.284 119.770 119.800 -0.524 0.000 2.286 385 Q HA 0.166 4.504 4.340 -0.002 0.000 0.281 385 Q C -0.315 175.410 176.000 -0.459 0.000 0.897 385 Q CA -0.332 55.167 55.803 -0.507 0.000 1.023 385 Q CB -0.657 27.683 28.738 -0.663 0.000 1.151 385 Q HN 0.282 nan 8.270 nan 0.000 0.445 386 N N 2.015 120.500 118.700 -0.359 0.000 2.686 386 N HA -0.267 4.472 4.740 -0.002 0.000 0.249 386 N C -0.925 174.357 175.510 -0.380 0.000 1.082 386 N CA 0.513 53.390 53.050 -0.289 0.000 0.725 386 N CB -0.789 37.583 38.487 -0.191 0.000 1.009 386 N HN 0.378 nan 8.380 nan 0.000 0.545 387 R N -2.287 117.800 120.500 -0.688 0.000 3.333 387 R HA -0.229 4.109 4.340 -0.002 0.000 0.256 387 R C -0.651 175.232 176.300 -0.696 0.000 1.010 387 R CA 1.147 56.642 56.100 -1.009 0.000 0.680 387 R CB -1.042 29.069 30.300 -0.315 0.000 1.102 387 R HN 0.400 nan 8.270 nan 0.000 0.440 388 K N 0.156 120.132 120.400 -0.706 0.000 2.581 388 K HA 0.386 4.704 4.320 -0.002 0.000 0.249 388 K C -2.849 173.730 176.600 -0.035 0.000 0.966 388 K CA -2.330 53.847 56.287 -0.182 0.000 0.811 388 K CB 1.416 33.839 32.500 -0.129 0.000 1.223 388 K HN -0.277 nan 8.250 nan 0.000 0.438 389 P HA -0.046 nan 4.420 nan 0.000 0.261 389 P C -0.558 176.820 177.300 0.130 0.000 1.173 389 P CA 0.262 63.531 63.100 0.280 0.000 0.760 389 P CB 0.340 32.198 31.700 0.262 0.000 0.783 390 T N 1.810 116.434 114.554 0.117 0.000 2.860 390 T HA 0.167 4.515 4.350 -0.002 0.000 0.299 390 T C -1.652 173.094 174.700 0.077 0.000 1.045 390 T CA -1.537 60.610 62.100 0.079 0.000 1.071 390 T CB 0.080 69.033 68.868 0.143 0.000 0.985 390 T HN 0.162 nan 8.240 nan 0.000 0.537 391 P HA -0.130 nan 4.420 nan 0.000 0.216 391 P C 1.036 178.396 177.300 0.101 0.000 1.154 391 P CA 1.339 64.490 63.100 0.085 0.000 0.865 391 P CB -0.034 31.714 31.700 0.080 0.000 0.789 392 D N -2.085 118.388 120.400 0.121 0.000 2.224 392 D HA -0.073 4.566 4.640 -0.002 0.000 0.205 392 D C 1.879 178.263 176.300 0.139 0.000 0.965 392 D CA 0.831 54.936 54.000 0.175 0.000 0.852 392 D CB -0.357 40.600 40.800 0.262 0.000 0.947 392 D HN 0.038 nan 8.370 nan 0.000 0.494 393 M N -0.693 118.841 119.600 -0.108 0.000 2.132 393 M HA -0.127 4.352 4.480 -0.002 0.000 0.263 393 M C 1.823 178.130 176.300 0.012 0.000 1.065 393 M CA 0.940 56.077 55.300 -0.273 0.000 1.122 393 M CB -0.049 32.353 32.600 -0.330 0.000 1.365 393 M HN 0.129 nan 8.290 nan 0.000 0.411 394 M N -0.469 119.170 119.600 0.065 0.000 2.175 394 M HA -0.177 4.301 4.480 -0.002 0.000 0.264 394 M C 2.103 178.468 176.300 0.109 0.000 1.063 394 M CA 1.699 57.067 55.300 0.113 0.000 1.119 394 M CB -1.263 31.425 32.600 0.147 0.000 1.377 394 M HN 0.215 nan 8.290 nan 0.000 0.415 395 Q N -0.653 119.219 119.800 0.120 0.000 2.167 395 Q HA -0.155 4.184 4.340 -0.002 0.000 0.202 395 Q C 1.905 177.969 176.000 0.107 0.000 0.970 395 Q CA 1.420 57.288 55.803 0.109 0.000 0.855 395 Q CB -0.436 28.371 28.738 0.116 0.000 0.911 395 Q HN 0.539 nan 8.270 nan 0.000 0.438 396 Y N -0.377 119.953 120.300 0.050 0.000 2.200 396 Y HA -0.146 4.403 4.550 -0.002 0.000 0.290 396 Y C 1.952 177.817 175.900 -0.058 0.000 1.137 396 Y CA 1.686 59.810 58.100 0.040 0.000 1.163 396 Y CB -0.394 38.167 38.460 0.169 0.000 0.988 396 Y HN 0.165 nan 8.280 nan 0.000 0.518 397 A N 0.132 122.940 122.820 -0.019 0.000 1.930 397 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 397 A C 2.229 179.724 177.584 -0.148 0.000 1.175 397 A CA 1.749 53.618 52.037 -0.279 0.000 0.627 397 A CB -0.707 17.790 19.000 -0.839 0.000 0.815 397 A HN 0.515 nan 8.150 nan 0.000 0.443 398 K N -0.252 120.133 120.400 -0.025 0.000 2.009 398 K HA -0.168 4.151 4.320 -0.002 0.000 0.210 398 K C 2.198 178.772 176.600 -0.044 0.000 1.049 398 K CA 1.661 57.965 56.287 0.029 0.000 0.929 398 K CB -0.194 32.339 32.500 0.055 0.000 0.714 398 K HN 0.398 nan 8.250 nan 0.000 0.440 399 R N -0.265 120.172 120.500 -0.106 0.000 2.159 399 R HA -0.100 4.239 4.340 -0.002 0.000 0.237 399 R C 2.187 178.368 176.300 -0.198 0.000 1.131 399 R CA 1.219 57.228 56.100 -0.151 0.000 0.982 399 R CB -0.234 29.946 30.300 -0.200 0.000 0.868 399 R HN 0.280 nan 8.270 nan 0.000 0.453 400 A N 0.250 122.916 122.820 -0.256 0.000 2.067 400 A HA -0.037 4.281 4.320 -0.002 0.000 0.217 400 A C 2.019 179.531 177.584 -0.119 0.000 1.156 400 A CA 1.259 53.152 52.037 -0.240 0.000 0.683 400 A CB 0.077 18.898 19.000 -0.297 0.000 0.808 400 A HN 0.253 nan 8.150 nan 0.000 0.455 401 V N -3.176 116.700 119.914 -0.062 0.000 3.612 401 V HA 0.085 4.204 4.120 -0.002 0.000 0.268 401 V C 2.003 178.094 176.094 -0.006 0.000 1.365 401 V CA 0.911 63.207 62.300 -0.006 0.000 1.044 401 V CB -0.685 31.181 31.823 0.071 0.000 0.820 401 V HN 0.534 nan 8.190 nan 0.000 0.444 402 M N 0.785 120.375 119.600 -0.016 0.000 2.296 402 M HA 0.026 4.505 4.480 -0.002 0.000 0.265 402 M C 1.831 178.121 176.300 -0.017 0.000 1.064 402 M CA 2.260 57.554 55.300 -0.011 0.000 1.109 402 M CB -0.809 31.784 32.600 -0.012 0.000 1.396 402 M HN 0.215 nan 8.290 nan 0.000 0.430 403 S N 1.143 116.826 115.700 -0.028 0.000 2.558 403 S HA 0.327 4.795 4.470 -0.002 0.000 0.217 403 S C 0.792 175.379 174.600 -0.022 0.000 0.975 403 S CA -0.197 57.987 58.200 -0.027 0.000 0.912 403 S CB -0.398 62.781 63.200 -0.036 0.000 0.776 403 S HN 0.389 nan 8.310 nan 0.000 0.526 404 L N 2.664 123.876 121.223 -0.019 0.000 2.525 404 L HA 0.047 4.386 4.340 -0.002 0.000 0.278 404 L C 0.418 177.282 176.870 -0.011 0.000 1.218 404 L CA 0.287 55.118 54.840 -0.015 0.000 0.878 404 L CB 0.169 42.223 42.059 -0.008 0.000 1.127 404 L HN 0.186 nan 8.230 nan 0.000 0.492 405 Q N 1.772 121.566 119.800 -0.011 0.000 2.365 405 Q HA 0.323 4.662 4.340 -0.002 0.000 0.269 405 Q C 0.341 176.336 176.000 -0.008 0.000 1.061 405 Q CA -0.190 55.607 55.803 -0.010 0.000 0.816 405 Q CB 2.098 30.829 28.738 -0.012 0.000 1.325 405 Q HN 0.807 nan 8.270 nan 0.000 0.446 406 G N 2.517 111.313 108.800 -0.006 0.000 2.372 406 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.297 406 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.297 406 G C -0.278 174.621 174.900 -0.001 0.000 1.005 406 G CA 0.090 45.187 45.100 -0.005 0.000 1.173 406 G HN 0.426 nan 8.290 nan 0.000 0.511 407 L N 0.580 121.804 121.223 0.001 0.000 2.319 407 L HA 0.364 4.703 4.340 -0.002 0.000 0.280 407 L C 1.423 178.299 176.870 0.010 0.000 1.099 407 L CA -0.617 54.227 54.840 0.007 0.000 0.828 407 L CB 0.659 42.725 42.059 0.011 0.000 1.150 407 L HN 0.276 nan 8.230 nan 0.000 0.442 408 R N 3.184 123.692 120.500 0.014 0.000 2.390 408 R HA 0.128 4.467 4.340 -0.002 0.000 0.291 408 R C 0.048 176.364 176.300 0.025 0.000 1.070 408 R CA -0.676 55.434 56.100 0.017 0.000 1.014 408 R CB 0.824 31.134 30.300 0.017 0.000 1.007 408 R HN 0.555 nan 8.270 nan 0.000 0.466 409 E N 3.589 123.802 120.200 0.023 0.000 2.418 409 E HA -0.085 4.264 4.350 -0.002 0.000 0.261 409 E C -0.199 176.425 176.600 0.041 0.000 1.070 409 E CA -0.239 56.178 56.400 0.028 0.000 0.931 409 E CB 0.533 30.244 29.700 0.019 0.000 0.954 409 E HN 0.381 nan 8.360 nan 0.000 0.439 410 K N -0.402 120.030 120.400 0.053 0.000 3.160 410 K HA -0.133 4.185 4.320 -0.002 0.000 0.280 410 K C -0.269 176.387 176.600 0.093 0.000 1.154 410 K CA 1.327 57.657 56.287 0.072 0.000 0.822 410 K CB -2.220 30.314 32.500 0.057 0.000 1.239 410 K HN 0.936 nan 8.250 nan 0.000 0.489 411 T N -2.596 112.015 114.554 0.095 0.000 2.948 411 T HA 0.581 4.929 4.350 -0.002 0.000 0.285 411 T C 1.647 176.425 174.700 0.131 0.000 1.019 411 T CA -0.414 61.746 62.100 0.101 0.000 1.013 411 T CB 1.463 70.371 68.868 0.067 0.000 1.117 411 T HN 0.136 nan 8.240 nan 0.000 0.533 412 I N -0.660 119.968 120.570 0.098 0.000 2.676 412 I HA 0.259 4.428 4.170 -0.002 0.000 0.259 412 I C 2.157 178.332 176.117 0.097 0.000 1.194 412 I CA 1.093 62.434 61.300 0.067 0.000 1.473 412 I CB -0.907 37.013 38.000 -0.133 0.000 1.096 412 I HN 0.728 nan 8.210 nan 0.000 0.443 413 G N 1.086 109.923 108.800 0.063 0.000 2.433 413 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.216 413 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.216 413 G C 1.717 176.661 174.900 0.073 0.000 1.186 413 G CA 0.891 46.023 45.100 0.054 0.000 0.779 413 G HN 0.474 nan 8.290 nan 0.000 0.543 414 K N -0.762 119.684 120.400 0.076 0.000 2.211 414 K HA -0.096 4.222 4.320 -0.002 0.000 0.203 414 K C 2.086 178.727 176.600 0.067 0.000 1.050 414 K CA 0.876 57.198 56.287 0.058 0.000 0.945 414 K CB -0.275 32.253 32.500 0.048 0.000 0.732 414 K HN 0.434 nan 8.250 nan 0.000 0.451 415 Y N 0.481 120.787 120.300 0.010 0.000 2.133 415 Y HA -0.189 4.360 4.550 -0.002 0.000 0.287 415 Y C 1.982 177.871 175.900 -0.018 0.000 1.134 415 Y CA 1.831 59.935 58.100 0.007 0.000 1.133 415 Y CB -0.291 38.222 38.460 0.087 0.000 0.987 415 Y HN 0.097 nan 8.280 nan 0.000 0.502 416 A N 0.059 123.001 122.820 0.203 0.000 2.015 416 A HA -0.131 4.188 4.320 -0.002 0.000 0.219 416 A C 2.233 179.867 177.584 0.083 0.000 1.163 416 A CA 1.553 53.701 52.037 0.186 0.000 0.646 416 A CB -0.602 18.585 19.000 0.313 0.000 0.806 416 A HN 0.509 nan 8.150 nan 0.000 0.448 417 K N -0.180 120.237 120.400 0.028 0.000 2.062 417 K HA -0.055 4.264 4.320 -0.002 0.000 0.205 417 K C 2.117 178.673 176.600 -0.074 0.000 1.051 417 K CA 1.290 57.580 56.287 0.005 0.000 0.941 417 K CB -0.083 32.419 32.500 0.005 0.000 0.719 417 K HN 0.456 nan 8.250 nan 0.000 0.440 418 S N 0.873 116.483 115.700 -0.150 0.000 2.399 418 S HA -0.142 4.327 4.470 -0.002 0.000 0.231 418 S C 1.663 176.072 174.600 -0.318 0.000 1.022 418 S CA 1.321 59.393 58.200 -0.214 0.000 0.983 418 S CB -0.103 62.949 63.200 -0.247 0.000 0.803 418 S HN 0.326 nan 8.310 nan 0.000 0.480 419 E N 0.597 120.500 120.200 -0.495 0.000 2.060 419 E HA 0.081 4.430 4.350 -0.002 0.000 0.189 419 E C 0.588 176.792 176.600 -0.659 0.000 0.974 419 E CA 0.910 56.856 56.400 -0.756 0.000 0.808 419 E CB -0.024 28.935 29.700 -1.235 0.000 0.768 419 E HN 0.522 nan 8.360 nan 0.000 0.453 420 F N -0.502 119.418 119.950 -0.049 0.000 2.668 420 F HA 0.339 4.864 4.527 -0.002 0.000 0.301 420 F C 0.049 175.839 175.800 -0.016 0.000 1.106 420 F CA -0.294 57.700 58.000 -0.010 0.000 1.289 420 F CB 0.696 39.704 39.000 0.014 0.000 1.006 420 F HN -0.127 nan 8.300 nan 0.000 0.535 421 D N 0.339 120.778 120.400 0.065 0.000 3.060 421 D HA 0.192 4.831 4.640 -0.002 0.000 0.326 421 D C -0.048 176.248 176.300 -0.007 0.000 1.253 421 D CA -0.117 53.906 54.000 0.038 0.000 0.737 421 D CB 0.270 41.091 40.800 0.036 0.000 1.260 421 D HN -0.122 nan 8.370 nan 0.000 0.542 422 K N 0.000 120.389 120.400 -0.018 0.000 2.780 422 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 422 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 422 K CB 0.000 32.476 32.500 -0.041 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543